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 2j5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEHcGSILHG TWLPKKcSLc RcWHGQLHcL PQTFLPGcD 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 4.225 4.320 -0.158 0.000 0.191 1 K C 0.000 176.468 176.600 -0.220 0.000 0.988 1 K CA 0.000 56.203 56.287 -0.141 0.000 0.838 1 K CB 0.000 32.443 32.500 -0.096 0.000 1.064 2 E N -0.555 119.470 120.200 -0.291 0.000 2.413 2 E HA 0.253 4.422 4.350 -0.303 0.000 0.277 2 E C -1.197 175.174 176.600 -0.382 0.000 0.958 2 E CA -0.253 55.974 56.400 -0.288 0.000 0.779 2 E CB 1.397 31.030 29.700 -0.111 0.000 1.278 2 E HN -0.093 8.122 8.360 -0.243 0.000 0.456 3 H N -1.801 117.222 119.070 -0.079 0.000 2.750 3 H HA 0.265 4.642 4.556 -0.299 0.000 0.252 3 H C -1.484 173.768 175.328 -0.126 0.000 1.176 3 H CA -0.535 55.394 56.048 -0.199 0.000 0.987 3 H CB 0.454 30.091 29.762 -0.208 0.000 1.810 3 H HN 0.077 8.290 8.280 -0.112 0.000 0.630 4 c N -6.835 111.793 118.600 0.046 0.000 3.209 4 c HA 0.536 5.312 4.570 0.083 -0.157 0.353 4 c C -1.196 172.943 174.090 0.082 0.000 1.436 4 c CA -1.686 54.690 56.329 0.079 0.000 1.186 4 c CB 2.253 44.825 42.510 0.103 0.000 1.550 4 c HN -0.608 7.633 8.230 0.017 0.000 0.435 5 G N 1.324 110.188 108.800 0.106 0.000 2.935 5 G HA2 0.293 4.421 3.960 0.124 0.000 0.157 5 G HA3 0.293 4.325 3.960 0.119 0.000 0.157 5 G C -1.182 173.748 174.900 0.051 0.000 1.712 5 G CA 0.399 45.562 45.100 0.104 0.000 1.071 5 G HN 0.411 8.767 8.290 0.109 0.000 0.539 6 S N -2.672 113.048 115.700 0.034 0.000 3.241 6 S HA 0.080 4.556 4.470 0.011 0.000 0.305 6 S C -2.282 172.318 174.600 -0.000 0.000 1.234 6 S CA -0.481 57.726 58.200 0.011 0.000 1.238 6 S CB 1.086 64.287 63.200 0.001 0.000 1.504 6 S HN -0.501 7.833 8.310 0.040 0.000 0.508 7 I N -0.170 120.392 120.570 -0.013 0.000 2.828 7 I HA 0.387 4.545 4.170 -0.021 0.000 0.302 7 I C -1.491 174.581 176.117 -0.076 0.000 1.101 7 I CA -1.390 59.899 61.300 -0.018 0.000 1.031 7 I CB 2.140 40.153 38.000 0.023 0.000 1.231 7 I HN 0.077 8.275 8.210 -0.021 0.000 0.427 8 L N 3.098 124.249 121.223 -0.120 0.000 2.630 8 L HA 0.303 4.345 4.340 -0.497 0.000 0.249 8 L C -2.190 174.518 176.870 -0.271 0.000 1.130 8 L CA -0.538 54.119 54.840 -0.305 0.000 0.987 8 L CB 2.521 44.458 42.059 -0.204 0.000 1.575 8 L HN 0.064 8.251 8.230 -0.070 0.000 0.386 9 H N -5.663 113.348 119.070 -0.099 0.000 6.194 9 H HA 0.020 4.791 4.556 -0.194 -0.332 0.884 9 H C -0.999 174.311 175.328 -0.031 0.000 1.977 9 H CA -0.665 55.319 56.048 -0.107 0.000 1.419 9 H CB -0.628 29.091 29.762 -0.072 0.000 4.597 9 H HN -0.138 7.925 8.280 -0.362 0.000 0.690 10 G N 1.814 110.592 108.800 -0.037 0.000 2.734 10 G HA2 -0.098 3.865 3.960 0.004 0.000 0.287 10 G HA3 -0.098 3.925 3.960 0.106 0.000 0.287 10 G C -0.925 173.963 174.900 -0.020 0.000 0.728 10 G CA 0.924 46.039 45.100 0.025 0.000 1.999 10 G HN 0.279 8.516 8.290 -0.089 0.000 0.535 11 T N 2.265 116.793 114.554 -0.043 0.000 3.792 11 T HA 0.226 4.353 4.350 -0.373 0.000 0.290 11 T C -0.485 173.829 174.700 -0.644 0.000 0.946 11 T CA -0.327 61.607 62.100 -0.277 0.000 1.172 11 T CB 1.550 70.357 68.868 -0.103 0.000 1.095 11 T HN -0.086 8.195 8.240 0.131 0.037 0.453 12 W N 0.791 122.135 121.300 0.072 0.000 3.024 12 W HA -0.481 4.231 4.660 0.086 0.000 0.185 12 W C -0.936 175.602 176.519 0.032 0.000 0.641 12 W CA -0.043 57.338 57.345 0.060 0.000 0.468 12 W CB -2.273 27.212 29.460 0.043 0.000 2.727 12 W HN -0.531 7.770 8.180 0.202 0.000 0.409 13 L N -3.252 118.130 121.223 0.265 0.000 5.766 13 L HA -0.328 4.097 4.340 0.143 0.000 0.272 13 L C -0.582 176.313 176.870 0.043 0.000 1.146 13 L CA 0.371 55.289 54.840 0.129 0.000 1.320 13 L CB -1.811 40.311 42.059 0.106 0.000 2.115 13 L HN -0.076 8.374 8.230 0.366 0.000 0.874 14 P HA 0.110 4.524 4.420 -0.010 0.000 0.237 14 P C -1.816 175.469 177.300 -0.024 0.000 1.788 14 P CA 0.123 63.218 63.100 -0.007 0.000 1.061 14 P CB -1.127 30.572 31.700 -0.003 0.000 1.967 15 K N 1.384 121.764 120.400 -0.034 0.000 2.477 15 K HA 0.250 4.555 4.320 -0.025 0.000 0.255 15 K C -1.189 175.399 176.600 -0.019 0.000 0.952 15 K CA -1.466 54.799 56.287 -0.037 0.000 0.826 15 K CB 3.809 36.258 32.500 -0.084 0.000 1.331 15 K HN -0.208 7.975 8.250 -0.028 0.050 0.437 16 K N -0.867 119.548 120.400 0.025 0.000 2.920 16 K HA 0.265 4.610 4.320 0.041 0.000 0.175 16 K C -1.699 175.023 176.600 0.202 0.000 1.099 16 K CA -0.056 56.285 56.287 0.089 0.000 0.939 16 K CB -1.080 31.484 32.500 0.106 0.000 1.148 16 K HN 0.135 8.403 8.250 0.030 0.000 0.613 17 c N 1.836 120.482 118.600 0.076 0.000 2.880 17 c HA 0.337 5.123 4.570 0.360 0.000 0.320 17 c C -1.707 172.287 174.090 -0.160 0.000 1.176 17 c CA -0.793 55.585 56.329 0.083 0.000 1.390 17 c CB 2.149 44.712 42.510 0.090 0.000 1.846 17 c HN -0.065 8.170 8.230 0.010 0.000 0.478 18 S N 0.261 115.764 115.700 -0.328 0.000 3.099 18 S HA -0.238 4.094 4.470 -0.230 0.000 0.855 18 S C -1.894 172.384 174.600 -0.536 0.000 1.015 18 S CA 0.394 58.401 58.200 -0.322 0.000 1.280 18 S CB 0.198 63.314 63.200 -0.139 0.000 0.907 18 S HN 0.330 8.451 8.310 -0.316 0.000 0.246 19 L N -1.593 119.396 121.223 -0.390 0.000 2.786 19 L HA 0.462 4.625 4.340 -0.295 0.000 0.259 19 L C -1.368 175.424 176.870 -0.129 0.000 1.099 19 L CA -1.395 53.250 54.840 -0.325 0.000 0.995 19 L CB 3.976 45.766 42.059 -0.449 0.000 1.580 19 L HN -0.418 7.670 8.230 -0.238 0.000 0.373 20 c N -3.160 115.400 118.600 -0.067 0.000 3.321 20 c HA 0.270 4.852 4.570 0.020 0.000 0.363 20 c C -1.362 172.736 174.090 0.013 0.000 1.705 20 c CA -1.566 54.761 56.329 -0.003 0.000 1.298 20 c CB 4.350 46.861 42.510 0.002 0.000 2.086 20 c HN 0.164 8.352 8.230 -0.069 0.000 0.438 21 R N -1.778 118.742 120.500 0.033 0.000 2.922 21 R HA 0.395 4.713 4.340 -0.037 0.000 0.256 21 R C -2.400 173.910 176.300 0.017 0.000 1.138 21 R CA -1.285 54.811 56.100 -0.007 0.000 0.995 21 R CB 3.834 34.110 30.300 -0.039 0.000 1.226 21 R HN 0.092 8.396 8.270 0.057 0.000 0.481 22 c N 1.078 119.662 118.600 -0.027 0.000 2.335 22 c HA 0.278 4.972 4.570 0.074 -0.080 0.318 22 c C -1.934 172.189 174.090 0.056 0.000 1.150 22 c CA -0.932 55.414 56.329 0.028 0.000 1.466 22 c CB -0.901 41.614 42.510 0.008 0.000 2.024 22 c HN 0.321 8.479 8.230 -0.121 0.000 0.429 23 W N 6.641 127.956 121.300 0.025 0.000 2.882 23 W HA 0.385 5.085 4.660 0.066 0.000 0.345 23 W C -0.726 175.826 176.519 0.055 0.000 1.125 23 W CA -2.025 55.346 57.345 0.043 0.000 1.167 23 W CB 2.267 31.739 29.460 0.020 0.000 1.431 23 W HN 0.202 8.539 8.180 0.261 0.000 0.543 24 H N 0.508 119.745 119.070 0.279 0.000 2.543 24 H HA -0.184 4.724 4.556 0.153 -0.259 0.286 24 H C 0.550 175.912 175.328 0.056 0.000 1.037 24 H CA 2.209 58.335 56.048 0.130 0.000 1.250 24 H CB 0.590 30.395 29.762 0.071 0.000 1.373 24 H HN 0.182 8.822 8.280 0.600 0.000 0.580 25 G N -3.406 105.446 108.800 0.086 0.000 4.820 25 G HA2 -0.020 3.942 3.960 0.004 0.000 0.223 25 G HA3 -0.020 3.904 3.960 -0.060 0.000 0.223 25 G C -1.928 172.903 174.900 -0.116 0.000 1.029 25 G CA -0.104 44.980 45.100 -0.027 0.000 1.144 25 G HN -0.303 7.989 8.290 0.121 0.071 0.618 26 Q N 0.505 120.248 119.800 -0.096 0.000 2.284 26 Q HA 0.174 4.414 4.340 -0.166 0.000 0.269 26 Q C -1.781 174.244 176.000 0.042 0.000 1.026 26 Q CA -0.419 55.305 55.803 -0.131 0.000 0.831 26 Q CB 2.318 30.828 28.738 -0.380 0.000 1.322 26 Q HN -0.449 7.836 8.270 0.026 0.000 0.419 27 L N 4.759 125.986 121.223 0.007 0.000 3.040 27 L HA -0.336 4.044 4.340 0.066 0.000 0.594 27 L C -1.396 175.494 176.870 0.034 0.000 1.002 27 L CA 0.915 55.808 54.840 0.088 0.000 1.305 27 L CB -0.640 41.572 42.059 0.256 0.000 1.539 27 L HN 0.454 8.650 8.230 -0.056 0.000 0.746 28 H N 4.194 123.316 119.070 0.085 0.000 2.435 28 H HA -0.095 4.498 4.556 0.062 0.000 0.309 28 H C -0.149 175.203 175.328 0.041 0.000 1.041 28 H CA 2.547 58.628 56.048 0.056 0.000 1.277 28 H CB 0.857 30.639 29.762 0.033 0.000 1.455 28 H HN -0.016 8.320 8.280 0.092 0.000 0.581 29 c N -1.854 116.851 118.600 0.174 0.000 2.599 29 c HA 0.132 4.734 4.570 0.053 0.000 0.354 29 c C -1.578 172.543 174.090 0.053 0.000 1.092 29 c CA -0.346 56.027 56.329 0.073 0.000 1.280 29 c CB 0.331 42.859 42.510 0.031 0.000 1.829 29 c HN -0.028 8.326 8.230 0.206 0.000 0.454 30 L N 2.858 124.103 121.223 0.036 0.000 2.540 30 L HA 0.519 4.874 4.340 0.025 0.000 0.256 30 L C -1.646 175.232 176.870 0.013 0.000 1.001 30 L CA -2.544 52.316 54.840 0.033 0.000 0.843 30 L CB 3.077 45.172 42.059 0.061 0.000 1.436 30 L HN -0.049 8.195 8.230 0.023 0.000 0.410 31 P HA -0.162 4.235 4.420 -0.038 0.000 0.210 31 P C -1.109 176.270 177.300 0.132 0.000 1.192 31 P CA 0.845 63.970 63.100 0.042 0.000 0.913 31 P CB 0.455 32.186 31.700 0.051 0.000 0.774 32 Q N -2.815 117.052 119.800 0.112 0.000 2.440 32 Q HA -0.200 4.191 4.340 0.085 0.000 0.325 32 Q C -0.969 175.106 176.000 0.125 0.000 1.454 32 Q CA -0.393 55.475 55.803 0.110 0.000 0.828 32 Q CB -0.154 28.649 28.738 0.110 0.000 1.104 32 Q HN -0.143 8.180 8.270 0.087 0.000 0.358 33 T N -2.832 111.786 114.554 0.106 0.000 4.242 33 T HA -0.393 4.004 4.350 0.078 0.000 0.327 33 T C 0.234 174.995 174.700 0.102 0.000 0.837 33 T CA 0.835 62.986 62.100 0.084 0.000 1.949 33 T CB -0.598 68.298 68.868 0.046 0.000 1.943 33 T HN 0.198 8.492 8.240 0.090 0.000 0.863 34 F N -0.568 119.388 119.950 0.009 0.000 2.147 34 F HA -0.343 4.189 4.527 0.007 0.000 0.301 34 F C -0.918 174.883 175.800 0.001 0.000 1.084 34 F CA 1.813 59.818 58.000 0.007 0.000 1.268 34 F CB 0.610 39.617 39.000 0.012 0.000 1.009 34 F HN -0.386 8.011 8.300 0.298 0.081 0.486 35 L N -4.095 117.222 121.223 0.157 0.000 2.573 35 L HA 0.422 4.728 4.340 -0.058 0.000 0.260 35 L C -2.254 174.645 176.870 0.049 0.000 0.997 35 L CA -2.180 52.689 54.840 0.049 0.000 0.890 35 L CB 2.445 44.577 42.059 0.122 0.000 1.179 35 L HN -0.483 7.862 8.230 0.223 0.019 0.439 36 P HA 0.215 4.650 4.420 0.026 0.000 0.235 36 P C -0.729 176.576 177.300 0.007 0.000 1.765 36 P CA 0.224 63.333 63.100 0.014 0.000 1.034 36 P CB -1.419 30.283 31.700 0.004 0.000 1.984 37 G N -0.628 108.179 108.800 0.012 0.000 4.260 37 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.204 37 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.204 37 G C -1.445 173.455 174.900 0.000 0.000 0.952 37 G CA 0.620 45.722 45.100 0.003 0.000 0.815 37 G HN 0.417 8.641 8.290 0.025 0.081 0.465 38 c N 1.639 120.243 118.600 0.008 0.000 2.993 38 c HA 0.254 4.808 4.570 -0.027 0.000 0.298 38 c C -1.721 172.369 174.090 0.001 0.000 0.906 38 c CA -0.782 55.544 56.329 -0.005 0.000 1.090 38 c CB -0.966 41.549 42.510 0.008 0.000 1.656 38 c HN -0.259 7.983 8.230 0.020 0.000 0.648 39 D N 0.000 120.395 120.400 -0.009 0.000 6.856 39 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 39 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 39 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 39 D HN 0.000 8.362 8.370 -0.013 0.000 0.683