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 1ce3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAcTLNcDP RIAYGVcPRS EEKKNDRIcT NccAGTKGcK YFSDDGTFVc DATA SEQUENCE EGES 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 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 2.660 123.048 120.400 -0.020 0.000 2.245 2 K HA -0.082 4.226 4.320 -0.020 0.000 0.281 2 K C -0.856 175.724 176.600 -0.034 0.000 1.079 2 K CA -0.602 55.671 56.287 -0.024 0.000 1.000 2 K CB -2.158 30.327 32.500 -0.025 0.000 1.038 2 K HN -0.090 8.149 8.250 -0.019 0.000 0.430 3 A N 4.159 126.960 122.820 -0.031 0.000 2.500 3 A HA -0.158 4.290 4.320 -0.051 -0.158 0.285 3 A C -0.255 177.301 177.584 -0.047 0.000 1.183 3 A CA 0.050 52.062 52.037 -0.041 0.000 0.851 3 A CB -0.557 18.425 19.000 -0.030 0.000 1.091 3 A HN -0.229 7.907 8.150 -0.024 0.000 0.521 4 c N 4.113 122.674 118.600 -0.064 0.000 2.711 4 c HA -0.087 4.453 4.570 -0.051 0.000 0.306 4 c C 0.801 174.855 174.090 -0.061 0.000 1.479 4 c CA -0.154 56.137 56.329 -0.063 0.000 2.271 4 c CB -0.290 42.171 42.510 -0.080 0.000 2.155 4 c HN -0.011 8.104 8.230 -0.078 0.068 0.674 5 T N 3.752 118.273 114.554 -0.055 0.000 2.831 5 T HA -0.108 4.219 4.350 -0.038 0.000 0.291 5 T C 0.471 175.137 174.700 -0.057 0.000 0.981 5 T CA 1.408 63.480 62.100 -0.047 0.000 1.174 5 T CB 0.110 68.954 68.868 -0.040 0.000 0.929 5 T HN 0.056 8.264 8.240 -0.053 0.000 0.532 6 L N 4.027 125.222 121.223 -0.046 0.000 2.450 6 L HA -0.337 3.965 4.340 -0.063 0.000 0.225 6 L C 0.247 177.092 176.870 -0.042 0.000 1.145 6 L CA 1.243 56.055 54.840 -0.046 0.000 0.801 6 L CB -0.448 41.596 42.059 -0.025 0.000 0.924 6 L HN 0.111 8.319 8.230 -0.037 0.000 0.447 7 N N -2.532 116.146 118.700 -0.037 0.000 2.231 7 N HA -0.173 4.556 4.740 -0.017 0.000 0.223 7 N C 0.016 175.504 175.510 -0.036 0.000 1.329 7 N CA 0.268 53.301 53.050 -0.028 0.000 0.889 7 N CB 0.155 38.626 38.487 -0.025 0.000 1.125 7 N HN -0.571 7.710 8.380 -0.037 0.077 0.447 8 c N -0.790 117.798 118.600 -0.020 0.000 2.629 8 c HA -0.125 4.688 4.570 -0.018 -0.254 0.410 8 c C 0.521 174.593 174.090 -0.030 0.000 1.339 8 c CA -1.173 55.147 56.329 -0.016 0.000 1.810 8 c CB -1.327 41.186 42.510 0.005 0.000 2.549 8 c HN 0.266 8.489 8.230 -0.012 0.000 0.589 9 D N 5.503 125.876 120.400 -0.045 0.000 2.280 9 D HA 0.324 4.935 4.640 -0.050 0.000 0.236 9 D C -0.879 175.402 176.300 -0.033 0.000 1.082 9 D CA -2.821 51.146 54.000 -0.055 0.000 0.834 9 D CB 2.156 42.899 40.800 -0.095 0.000 1.100 9 D HN 0.117 8.458 8.370 -0.049 0.000 0.486 10 P HA -0.130 4.292 4.420 0.002 0.000 0.219 10 P C 0.603 177.900 177.300 -0.006 0.000 1.146 10 P CA 1.450 64.545 63.100 -0.008 0.000 0.808 10 P CB 0.461 32.156 31.700 -0.009 0.000 0.779 11 R N -4.720 115.765 120.500 -0.025 0.000 2.100 11 R HA -0.074 4.258 4.340 -0.014 0.000 0.220 11 R C 0.166 176.450 176.300 -0.026 0.000 1.091 11 R CA 1.453 57.535 56.100 -0.029 0.000 0.986 11 R CB 0.715 30.981 30.300 -0.058 0.000 0.888 11 R HN -0.696 7.702 8.270 -0.038 -0.151 0.444 12 I N -2.207 118.340 120.570 -0.038 0.000 2.556 12 I HA -0.249 3.900 4.170 -0.036 0.000 0.284 12 I C -0.470 175.676 176.117 0.048 0.000 1.114 12 I CA 0.114 61.401 61.300 -0.021 0.000 1.418 12 I CB -0.875 37.087 38.000 -0.064 0.000 1.394 12 I HN -0.758 7.533 8.210 -0.051 -0.111 0.552 13 A N 7.819 130.687 122.820 0.080 0.000 2.080 13 A HA 0.203 4.637 4.320 0.190 0.000 0.211 13 A C -1.525 176.266 177.584 0.344 0.000 1.708 13 A CA 0.552 52.715 52.037 0.210 0.000 0.825 13 A CB 2.811 21.982 19.000 0.284 0.000 1.261 13 A HN 0.469 8.536 8.150 0.022 0.097 0.573 14 Y N -6.863 113.611 120.300 0.290 0.000 2.715 14 Y HA 0.212 4.906 4.550 0.241 0.000 0.331 14 Y C -2.472 173.620 175.900 0.319 0.000 1.197 14 Y CA -2.344 55.936 58.100 0.300 0.000 1.079 14 Y CB 1.554 40.168 38.460 0.257 0.000 1.298 14 Y HN -0.158 8.014 8.280 -0.179 0.000 0.477 15 G N -2.961 105.979 108.800 0.233 0.000 2.720 15 G HA2 0.305 3.950 3.960 -0.814 0.000 0.295 15 G HA3 0.305 3.433 3.960 -1.387 0.000 0.295 15 G C -2.671 172.137 174.900 -0.154 0.000 1.437 15 G CA 0.244 45.056 45.100 -0.481 0.000 0.886 15 G HN -0.213 8.297 8.290 0.367 0.000 0.509 16 V N -0.364 119.418 119.914 -0.219 0.000 3.019 16 V HA 0.327 4.464 4.120 0.028 0.000 0.317 16 V C -1.440 174.569 176.094 -0.142 0.000 1.094 16 V CA -1.741 60.553 62.300 -0.009 0.000 1.000 16 V CB 4.634 36.589 31.823 0.220 0.000 1.060 16 V HN 0.270 8.037 8.190 -0.534 0.103 0.443 17 c N -0.121 118.447 118.600 -0.053 0.000 3.320 17 c HA 0.413 4.950 4.570 -0.055 0.000 0.335 17 c C -2.028 172.058 174.090 -0.007 0.000 1.430 17 c CA -2.000 54.303 56.329 -0.042 0.000 1.271 17 c CB 1.883 44.374 42.510 -0.032 0.000 1.609 17 c HN 0.437 8.662 8.230 -0.008 0.000 0.457 18 P HA -0.139 4.285 4.420 0.006 0.000 0.253 18 P C -0.556 176.749 177.300 0.009 0.000 1.159 18 P CA 0.679 63.782 63.100 0.006 0.000 0.779 18 P CB -0.230 31.474 31.700 0.007 0.000 0.745 19 R N 1.295 121.801 120.500 0.010 0.000 2.983 19 R HA -0.323 4.024 4.340 0.011 0.000 0.272 19 R C -1.373 174.937 176.300 0.015 0.000 0.926 19 R CA 0.787 56.894 56.100 0.012 0.000 0.667 19 R CB -0.960 29.347 30.300 0.011 0.000 1.540 19 R HN 0.490 8.766 8.270 0.009 0.000 0.467 20 S N -0.650 115.061 115.700 0.018 0.000 2.446 20 S HA 0.072 4.557 4.470 0.025 0.000 0.230 20 S C -0.783 173.837 174.600 0.032 0.000 1.051 20 S CA -0.171 58.044 58.200 0.025 0.000 1.113 20 S CB 1.850 65.062 63.200 0.021 0.000 1.184 20 S HN -0.015 8.306 8.310 0.018 0.000 0.435 21 E N 5.234 125.450 120.200 0.026 0.000 3.840 21 E HA -0.072 4.289 4.350 0.019 0.000 0.562 21 E C -0.257 176.358 176.600 0.025 0.000 0.276 21 E CA -0.018 56.394 56.400 0.020 0.000 3.476 21 E CB 0.499 30.205 29.700 0.009 0.000 2.293 21 E HN 0.058 8.431 8.360 0.022 0.000 0.336 22 E N -1.961 118.243 120.200 0.007 0.000 7.832 22 E HA -0.265 4.074 4.350 -0.019 0.000 0.464 22 E C -0.508 176.063 176.600 -0.048 0.000 0.594 22 E CA 0.733 57.127 56.400 -0.009 0.000 1.043 22 E CB 0.130 29.844 29.700 0.023 0.000 0.978 22 E HN 0.008 8.369 8.360 0.001 0.000 0.263 23 K N 3.656 123.998 120.400 -0.098 0.000 2.336 23 K HA -0.144 4.102 4.320 -0.124 0.000 0.262 23 K C 0.021 176.434 176.600 -0.313 0.000 0.992 23 K CA 0.761 56.951 56.287 -0.162 0.000 0.927 23 K CB 0.750 33.157 32.500 -0.155 0.000 0.956 23 K HN 0.255 8.454 8.250 -0.085 0.000 0.495 24 K N 1.765 121.959 120.400 -0.343 0.000 2.997 24 K HA 0.030 3.894 4.320 -0.760 0.000 0.249 24 K C -1.492 174.625 176.600 -0.804 0.000 1.284 24 K CA -0.228 55.725 56.287 -0.556 0.000 1.245 24 K CB -1.468 30.890 32.500 -0.235 0.000 1.670 24 K HN 0.380 8.489 8.250 -0.235 0.000 0.385 25 N N 0.955 119.015 118.700 -1.067 0.000 3.560 25 N HA 0.036 4.464 4.740 -0.519 0.000 0.183 25 N C -2.796 172.464 175.510 -0.416 0.000 1.495 25 N CA 0.716 53.410 53.050 -0.594 0.000 0.793 25 N CB 2.274 40.616 38.487 -0.240 0.000 1.681 25 N HN -0.402 7.268 8.380 -1.045 0.083 0.667 26 D N -1.850 118.302 120.400 -0.413 0.000 2.419 26 D HA 0.061 4.672 4.640 -0.047 0.000 0.219 26 D C -1.556 174.836 176.300 0.154 0.000 1.349 26 D CA -0.101 53.845 54.000 -0.090 0.000 0.964 26 D CB 2.103 42.840 40.800 -0.105 0.000 1.463 26 D HN -0.493 7.524 8.370 -0.681 -0.055 0.573 27 R N 3.723 124.320 120.500 0.160 0.000 3.266 27 R HA 0.046 4.597 4.340 0.308 -0.027 0.224 27 R C -1.107 175.280 176.300 0.144 0.000 1.525 27 R CA -0.447 55.775 56.100 0.204 0.000 1.364 27 R CB -1.179 29.210 30.300 0.148 0.000 1.276 27 R HN 0.371 8.700 8.270 0.098 0.000 0.660 28 I N 3.184 123.856 120.570 0.168 0.000 3.418 28 I HA -0.060 4.164 4.170 0.091 0.000 0.279 28 I C -0.336 175.846 176.117 0.108 0.000 1.143 28 I CA -0.555 60.818 61.300 0.123 0.000 0.983 28 I CB 0.819 38.901 38.000 0.136 0.000 1.558 28 I HN -0.418 7.891 8.210 0.234 0.041 0.766 29 c N 3.530 122.179 118.600 0.081 0.000 2.200 29 c HA 0.129 4.728 4.570 0.049 0.000 0.328 29 c C -0.762 173.361 174.090 0.054 0.000 1.148 29 c CA -0.205 56.157 56.329 0.055 0.000 1.624 29 c CB -2.172 40.360 42.510 0.036 0.000 2.167 29 c HN 0.143 8.419 8.230 0.076 0.000 0.484 30 T N 7.563 122.142 114.554 0.041 0.000 2.693 30 T HA 0.213 4.552 4.350 -0.017 0.000 0.304 30 T C -2.544 172.088 174.700 -0.113 0.000 1.471 30 T CA -0.928 61.173 62.100 0.001 0.000 0.993 30 T CB 1.615 70.562 68.868 0.132 0.000 1.554 30 T HN 0.145 8.408 8.240 0.038 0.000 0.496 31 N N -0.687 117.834 118.700 -0.299 0.000 2.494 31 N HA 0.274 4.823 4.740 -0.319 0.000 0.270 31 N C -0.167 174.848 175.510 -0.825 0.000 1.285 31 N CA -0.400 52.407 53.050 -0.406 0.000 0.812 31 N CB 2.187 40.530 38.487 -0.240 0.000 1.557 31 N HN -0.127 8.054 8.380 -0.331 0.000 0.487 32 c N 2.262 120.463 118.600 -0.665 0.000 2.544 32 c HA 0.014 3.902 4.570 -1.136 0.000 0.280 32 c C 1.662 175.545 174.090 -0.346 0.000 1.295 32 c CA 2.083 58.032 56.329 -0.632 0.000 1.702 32 c CB -1.130 41.193 42.510 -0.312 0.000 2.090 32 c HN 0.491 8.463 8.230 -0.431 0.000 0.493 33 c N 2.190 120.647 118.600 -0.238 0.000 2.409 33 c HA -0.315 4.186 4.570 -0.116 0.000 0.284 33 c C 1.297 175.303 174.090 -0.139 0.000 1.354 33 c CA 3.211 59.450 56.329 -0.149 0.000 1.787 33 c CB -1.924 40.516 42.510 -0.118 0.000 1.900 33 c HN 0.026 8.239 8.230 -0.238 -0.125 0.520 34 A N 0.296 123.001 122.820 -0.191 0.000 1.864 34 A HA -0.157 4.085 4.320 -0.099 0.018 0.213 34 A C 0.098 177.596 177.584 -0.143 0.000 1.266 34 A CA 1.013 52.962 52.037 -0.146 0.000 0.612 34 A CB 0.005 18.912 19.000 -0.155 0.000 0.940 34 A HN -0.363 7.576 8.150 -0.263 0.052 0.463 35 G N -1.321 107.319 108.800 -0.267 0.000 2.536 35 G HA2 -0.427 3.433 3.960 -0.211 0.000 0.607 35 G HA3 -0.427 3.534 3.960 -0.135 -0.083 0.607 35 G C -1.039 173.897 174.900 0.060 0.000 1.383 35 G CA 1.190 46.198 45.100 -0.153 0.000 0.926 35 G HN -0.024 7.916 8.290 -0.412 0.102 0.515 36 T N -2.240 112.407 114.554 0.157 0.000 2.731 36 T HA 0.126 4.550 4.350 0.060 -0.038 0.300 36 T C -1.530 173.223 174.700 0.087 0.000 1.283 36 T CA -0.972 61.187 62.100 0.100 0.000 1.005 36 T CB 3.467 72.397 68.868 0.103 0.000 1.420 36 T HN -0.340 8.063 8.240 0.271 0.000 0.503 37 K N 1.466 121.899 120.400 0.055 0.000 2.401 37 K HA -0.279 4.065 4.320 0.041 0.000 0.278 37 K C 0.912 177.535 176.600 0.038 0.000 1.018 37 K CA 1.534 57.846 56.287 0.041 0.000 0.981 37 K CB 0.301 32.817 32.500 0.027 0.000 0.933 37 K HN 0.150 8.429 8.250 0.047 0.000 0.477 38 G N 3.886 112.707 108.800 0.035 0.000 2.200 38 G HA2 -0.410 3.676 3.960 0.025 0.000 0.267 38 G HA3 -0.410 3.559 3.960 0.016 0.000 0.267 38 G C 0.173 175.080 174.900 0.012 0.000 0.993 38 G CA 0.736 45.850 45.100 0.023 0.000 0.701 38 G HN 0.438 8.750 8.290 0.036 0.000 0.524 39 c N -1.880 116.733 118.600 0.023 0.000 2.553 39 c HA 0.150 4.776 4.570 -0.101 -0.116 0.345 39 c C -0.462 173.577 174.090 -0.084 0.000 1.369 39 c CA -0.130 56.161 56.329 -0.063 0.000 2.447 39 c CB 1.344 43.831 42.510 -0.039 0.000 2.358 39 c HN -0.783 7.416 8.230 0.060 0.068 0.676 40 K N -1.819 118.392 120.400 -0.315 0.000 2.687 40 K HA 0.306 4.674 4.320 0.079 0.000 0.249 40 K C -1.735 174.316 176.600 -0.915 0.000 0.994 40 K CA -0.767 55.357 56.287 -0.272 0.000 0.913 40 K CB 0.688 33.065 32.500 -0.206 0.000 1.202 40 K HN 0.647 8.589 8.250 -0.512 0.000 0.460 41 Y N 4.599 124.617 120.300 -0.471 0.000 2.328 41 Y HA 0.465 4.643 4.550 -0.893 -0.164 0.337 41 Y C -1.107 174.382 175.900 -0.685 0.000 1.008 41 Y CA -0.938 56.746 58.100 -0.693 0.000 1.129 41 Y CB 1.635 39.874 38.460 -0.368 0.000 1.185 41 Y HN 0.664 8.874 8.280 0.048 0.099 0.476 42 F N -0.715 119.194 119.950 -0.069 0.000 2.593 42 F HA 0.433 5.017 4.527 -0.074 -0.101 0.320 42 F C -0.923 174.662 175.800 -0.359 0.000 1.060 42 F CA -2.968 54.936 58.000 -0.160 0.000 0.940 42 F CB 2.256 41.178 39.000 -0.132 0.000 1.268 42 F HN 0.716 8.551 8.300 -0.775 0.000 0.475 43 S N -0.189 115.532 115.700 0.036 0.000 2.661 43 S HA 0.142 4.805 4.470 0.031 -0.175 0.265 43 S C 0.183 174.851 174.600 0.114 0.000 1.225 43 S CA 0.149 58.373 58.200 0.039 0.000 0.986 43 S CB 1.041 64.273 63.200 0.052 0.000 1.008 43 S HN 0.169 8.545 8.310 0.109 0.000 0.565 44 D N -1.049 119.466 120.400 0.192 0.000 2.389 44 D HA 0.103 5.041 4.640 0.497 0.000 0.206 44 D C 0.289 176.689 176.300 0.166 0.000 1.055 44 D CA 1.533 55.704 54.000 0.286 0.000 0.856 44 D CB 0.608 41.551 40.800 0.239 0.000 0.957 44 D HN 0.467 8.920 8.370 0.139 0.000 0.509 45 D N -1.814 118.655 120.400 0.116 0.000 2.324 45 D HA -0.080 4.603 4.640 0.072 0.000 0.235 45 D C 0.259 176.606 176.300 0.078 0.000 1.095 45 D CA 0.379 54.427 54.000 0.080 0.000 0.871 45 D CB -1.000 39.836 40.800 0.060 0.000 0.906 45 D HN -0.072 8.323 8.370 0.110 0.041 0.522 46 G N 0.355 109.215 108.800 0.101 0.000 2.401 46 G HA2 -0.353 3.668 3.960 0.101 0.000 0.283 46 G HA3 -0.353 3.648 3.960 0.069 0.000 0.283 46 G C -1.391 173.565 174.900 0.094 0.000 1.117 46 G CA 0.330 45.484 45.100 0.090 0.000 1.051 46 G HN 0.227 8.492 8.290 0.132 0.105 0.510 47 T N -0.194 114.431 114.554 0.119 0.000 3.335 47 T HA -0.032 4.401 4.350 0.138 0.000 0.321 47 T C -1.692 173.120 174.700 0.188 0.000 0.960 47 T CA -1.052 61.126 62.100 0.130 0.000 1.034 47 T CB 1.663 70.578 68.868 0.078 0.000 1.040 47 T HN -0.670 7.648 8.240 0.129 0.000 0.454 48 F N 7.948 127.951 119.950 0.089 0.000 2.553 48 F HA -0.186 4.456 4.527 0.192 0.000 0.356 48 F C -1.591 174.236 175.800 0.045 0.000 1.142 48 F CA 1.191 59.261 58.000 0.116 0.000 1.322 48 F CB 0.828 39.906 39.000 0.130 0.000 1.126 48 F HN 0.351 8.856 8.300 0.342 0.000 0.599 49 V N 7.636 127.067 119.914 -0.805 0.000 2.785 49 V HA -0.115 3.769 4.120 -0.394 0.000 0.226 49 V C -0.627 174.816 176.094 -1.086 0.000 1.127 49 V CA 1.171 63.073 62.300 -0.663 0.000 1.193 49 V CB 1.204 32.795 31.823 -0.386 0.000 0.926 49 V HN 0.204 7.878 8.190 -0.859 0.000 0.507 50 c N -5.936 111.936 118.600 -1.213 0.000 3.249 50 c HA 0.353 4.413 4.570 -0.849 0.000 0.350 50 c C -2.533 171.432 174.090 -0.208 0.000 1.431 50 c CA -1.987 53.901 56.329 -0.736 0.000 1.209 50 c CB 2.613 44.948 42.510 -0.293 0.000 1.546 50 c HN -0.023 7.624 8.230 -0.972 0.000 0.450 51 E N 0.683 120.953 120.200 0.117 0.000 2.249 51 E HA 0.018 4.589 4.350 0.248 -0.072 0.280 51 E C -0.026 176.661 176.600 0.145 0.000 1.016 51 E CA -0.855 55.666 56.400 0.201 0.000 0.830 51 E CB 1.772 31.585 29.700 0.187 0.000 1.081 51 E HN 0.114 8.532 8.360 0.097 0.000 0.395 52 G N 2.870 111.825 108.800 0.257 0.000 2.750 52 G HA2 -0.078 4.173 3.960 0.084 0.000 0.250 52 G HA3 -0.078 4.182 3.960 0.384 -0.069 0.250 52 G C -0.930 174.026 174.900 0.092 0.000 1.230 52 G CA 0.192 45.420 45.100 0.213 0.000 0.883 52 G HN 0.229 8.587 8.290 0.308 0.117 0.573 53 E N -4.354 115.876 120.200 0.050 0.000 3.008 53 E HA 0.092 4.480 4.350 0.036 -0.016 0.131 53 E C -1.080 175.528 176.600 0.014 0.000 0.872 53 E CA -1.541 54.875 56.400 0.027 0.000 1.451 53 E CB 0.228 29.933 29.700 0.010 0.000 0.975 53 E HN -0.073 8.353 8.360 0.036 -0.045 0.404 54 S N 0.000 115.712 115.700 0.021 0.000 2.498 54 S HA 0.000 4.719 4.470 0.010 -0.243 0.327 54 S CA 0.000 58.206 58.200 0.010 0.000 1.107 54 S CB 0.000 63.210 63.200 0.017 0.000 0.593 54 S HN 0.000 8.267 8.310 0.042 0.069 0.517