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 3d65_1_I DATA FIRST_RESID 3 DATA SEQUENCE RPDFcELPAD TGPcRVRFPS FYYNPDEKKc LEFIYGGcEG NANNFITKEE DATA SEQUENCE cESTcA 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.175 176.300 -0.209 0.000 0.893 3 R CA 0.000 55.992 56.100 -0.181 0.000 0.921 3 R CB 0.000 30.163 30.300 -0.228 0.000 0.687 4 P HA 0.154 nan 4.420 nan 0.000 0.270 4 P C -0.192 176.899 177.300 -0.349 0.000 1.223 4 P CA -0.439 62.453 63.100 -0.346 0.000 0.785 4 P CB 0.609 31.949 31.700 -0.599 0.000 0.923 5 D N 0.183 120.489 120.400 -0.157 0.000 2.178 5 D HA -0.125 4.515 4.640 0.000 0.000 0.201 5 D C 1.618 177.908 176.300 -0.016 0.000 0.980 5 D CA 1.139 55.107 54.000 -0.055 0.000 0.842 5 D CB -0.343 40.472 40.800 0.025 0.000 0.948 5 D HN 0.512 nan 8.370 nan 0.000 0.472 6 F N 0.491 120.474 119.950 0.055 0.000 2.373 6 F HA -0.109 4.418 4.527 0.000 0.000 0.300 6 F C 2.033 177.906 175.800 0.121 0.000 1.080 6 F CA -0.032 58.007 58.000 0.064 0.000 1.417 6 F CB -1.411 37.609 39.000 0.034 0.000 1.070 6 F HN -0.079 nan 8.300 nan 0.000 0.546 7 c N 1.320 119.818 118.600 -0.170 0.000 2.422 7 c HA -0.095 4.475 4.570 0.000 0.000 0.286 7 c C 2.442 176.694 174.090 0.271 0.000 1.412 7 c CA 0.834 57.214 56.329 0.084 0.000 1.786 7 c CB -1.055 41.376 42.510 -0.133 0.000 1.835 7 c HN 0.509 nan 8.230 nan 0.000 0.533 8 E N 0.705 121.003 120.200 0.164 0.000 2.385 8 E HA 0.151 4.501 4.350 0.000 0.000 0.194 8 E C 0.685 177.365 176.600 0.133 0.000 1.013 8 E CA 0.106 56.592 56.400 0.144 0.000 0.866 8 E CB -0.159 29.593 29.700 0.087 0.000 0.832 8 E HN 0.631 nan 8.360 nan 0.000 0.500 9 L N 3.954 125.272 121.223 0.158 0.000 2.485 9 L HA 0.074 4.414 4.340 0.000 0.000 0.275 9 L C -1.809 175.108 176.870 0.079 0.000 1.207 9 L CA -1.378 53.529 54.840 0.110 0.000 0.855 9 L CB -0.222 41.908 42.059 0.120 0.000 1.114 9 L HN -0.107 nan 8.230 nan 0.000 0.485 10 P HA 0.090 nan 4.420 nan 0.000 0.272 10 P C -0.788 176.352 177.300 -0.267 0.000 1.230 10 P CA -0.540 62.507 63.100 -0.089 0.000 0.788 10 P CB 0.698 32.343 31.700 -0.092 0.000 0.949 11 A N 1.567 124.014 122.820 -0.622 0.000 2.540 11 A HA 0.130 4.450 4.320 0.000 0.000 0.239 11 A C 0.244 177.461 177.584 -0.613 0.000 1.061 11 A CA 0.503 51.885 52.037 -1.092 0.000 0.758 11 A CB -0.630 17.314 19.000 -1.759 0.000 0.991 11 A HN 0.543 nan 8.150 nan 0.000 0.502 12 D N 1.765 121.867 120.400 -0.497 0.000 2.421 12 D HA 0.313 4.953 4.640 0.000 0.000 0.254 12 D C 0.919 177.321 176.300 0.170 0.000 1.238 12 D CA -0.224 53.705 54.000 -0.118 0.000 0.919 12 D CB 0.895 41.664 40.800 -0.052 0.000 1.152 12 D HN 0.332 nan 8.370 nan 0.000 0.552 13 T N 1.465 116.149 114.554 0.217 0.000 2.929 13 T HA 0.252 4.602 4.350 0.000 0.000 0.271 13 T C 1.046 175.890 174.700 0.240 0.000 1.085 13 T CA 0.976 63.289 62.100 0.355 0.000 1.125 13 T CB -0.510 68.478 68.868 0.200 0.000 0.874 13 T HN 0.814 nan 8.240 nan 0.000 0.494 14 G N 1.508 110.406 108.800 0.163 0.000 2.828 14 G HA2 -0.146 3.814 3.960 0.000 0.000 0.463 14 G HA3 -0.146 3.814 3.960 0.000 0.000 0.463 14 G C -1.944 172.969 174.900 0.021 0.000 1.394 14 G CA -0.301 44.855 45.100 0.093 0.000 0.862 14 G HN 0.172 nan 8.290 nan 0.000 0.540 15 P HA 0.168 nan 4.420 nan 0.000 0.226 15 P C 1.107 178.390 177.300 -0.028 0.000 1.161 15 P CA 0.770 63.864 63.100 -0.010 0.000 0.804 15 P CB 0.108 31.805 31.700 -0.006 0.000 0.829 16 c N 1.288 119.855 118.600 -0.055 0.000 2.676 16 c HA 0.172 4.742 4.570 0.000 0.000 0.416 16 c C 1.743 175.798 174.090 -0.058 0.000 1.299 16 c CA -0.194 56.100 56.329 -0.059 0.000 2.048 16 c CB -0.649 41.815 42.510 -0.076 0.000 2.713 16 c HN 0.240 nan 8.230 nan 0.000 0.624 17 R N 1.125 121.599 120.500 -0.043 0.000 2.694 17 R HA 0.252 4.592 4.340 0.000 0.000 0.334 17 R C -0.277 175.989 176.300 -0.056 0.000 1.143 17 R CA -0.219 55.855 56.100 -0.043 0.000 1.073 17 R CB 0.118 30.399 30.300 -0.032 0.000 1.366 17 R HN 0.558 nan 8.270 nan 0.000 0.577 18 V N 1.206 121.084 119.914 -0.060 0.000 3.051 18 V HA 0.106 4.226 4.120 0.000 0.000 0.306 18 V C 0.736 176.745 176.094 -0.142 0.000 1.083 18 V CA -0.365 61.870 62.300 -0.109 0.000 1.104 18 V CB 1.041 32.821 31.823 -0.072 0.000 1.027 18 V HN 0.302 nan 8.190 nan 0.000 0.483 19 R N 1.918 122.262 120.500 -0.259 0.000 2.215 19 R HA 0.418 4.759 4.340 0.000 0.000 0.336 19 R C -1.819 174.242 176.300 -0.398 0.000 0.996 19 R CA -0.295 55.668 56.100 -0.229 0.000 0.847 19 R CB 0.282 30.478 30.300 -0.174 0.000 1.127 19 R HN 0.580 nan 8.270 nan 0.000 0.465 20 F N 6.424 126.321 119.950 -0.088 0.000 2.430 20 F HA 0.374 4.902 4.527 0.001 0.000 0.362 20 F C -1.926 173.808 175.800 -0.109 0.000 1.103 20 F CA -2.523 55.447 58.000 -0.050 0.000 1.045 20 F CB 1.970 40.993 39.000 0.038 0.000 1.276 20 F HN 0.445 nan 8.300 nan 0.000 0.444 21 P HA 0.120 nan 4.420 nan 0.000 0.263 21 P C -0.559 176.658 177.300 -0.138 0.000 1.195 21 P CA 0.488 63.526 63.100 -0.103 0.000 0.762 21 P CB 0.865 32.528 31.700 -0.061 0.000 0.799 22 S N 1.750 117.213 115.700 -0.395 0.000 2.671 22 S HA 0.713 5.184 4.470 0.000 0.000 0.277 22 S C -1.182 173.142 174.600 -0.460 0.000 1.165 22 S CA -0.417 57.577 58.200 -0.343 0.000 0.822 22 S CB 0.958 63.839 63.200 -0.533 0.000 1.150 22 S HN 0.165 nan 8.310 nan 0.000 0.479 23 F N 1.248 121.388 119.950 0.317 0.000 2.576 23 F HA 0.669 5.196 4.527 0.000 0.000 0.313 23 F C -0.559 175.741 175.800 0.834 0.000 1.078 23 F CA -0.775 57.536 58.000 0.518 0.000 0.921 23 F CB 1.546 40.733 39.000 0.312 0.000 1.232 23 F HN 0.709 nan 8.300 nan 0.000 0.459 24 Y N 0.107 120.829 120.300 0.703 0.000 2.553 24 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 24 Y C -1.818 174.326 175.900 0.406 0.000 1.019 24 Y CA -2.025 56.385 58.100 0.517 0.000 1.032 24 Y CB 1.088 39.593 38.460 0.075 0.000 1.284 24 Y HN 0.635 nan 8.280 nan 0.000 0.466 25 Y N 3.909 124.286 120.300 0.128 0.000 2.393 25 Y HA 0.266 4.816 4.550 0.000 0.000 0.338 25 Y C -0.204 175.602 175.900 -0.156 0.000 1.029 25 Y CA -0.274 57.779 58.100 -0.077 0.000 1.239 25 Y CB 0.577 39.062 38.460 0.041 0.000 1.170 25 Y HN 0.807 nan 8.280 nan 0.000 0.515 26 N N 8.743 126.888 118.700 -0.926 0.000 2.527 26 N HA 0.213 4.953 4.740 0.000 0.000 0.236 26 N C -2.271 172.733 175.510 -0.843 0.000 0.999 26 N CA -2.194 50.474 53.050 -0.637 0.000 0.935 26 N CB 1.645 39.864 38.487 -0.446 0.000 1.132 26 N HN 0.444 nan 8.380 nan 0.000 0.511 27 P HA -0.051 nan 4.420 nan 0.000 0.218 27 P C 0.434 177.629 177.300 -0.176 0.000 1.149 27 P CA 1.004 63.907 63.100 -0.328 0.000 0.817 27 P CB 0.465 32.143 31.700 -0.037 0.000 0.785 28 D N -0.447 119.873 120.400 -0.133 0.000 2.264 28 D HA -0.108 4.533 4.640 0.000 0.000 0.208 28 D C 1.416 177.667 176.300 -0.081 0.000 0.966 28 D CA 0.990 54.946 54.000 -0.073 0.000 0.864 28 D CB -0.195 40.581 40.800 -0.040 0.000 0.933 28 D HN 0.376 nan 8.370 nan 0.000 0.499 29 E N 0.164 120.282 120.200 -0.137 0.000 2.498 29 E HA 0.031 4.381 4.350 0.000 0.000 0.203 29 E C 0.086 176.616 176.600 -0.116 0.000 1.013 29 E CA -0.195 56.139 56.400 -0.110 0.000 0.927 29 E CB 0.550 30.188 29.700 -0.104 0.000 1.012 29 E HN -0.038 nan 8.360 nan 0.000 0.482 30 K N 1.317 121.618 120.400 -0.165 0.000 2.975 30 K HA -0.221 4.099 4.320 0.000 0.000 0.257 30 K C -0.215 176.419 176.600 0.056 0.000 1.005 30 K CA 1.244 57.509 56.287 -0.036 0.000 0.738 30 K CB -1.683 30.847 32.500 0.049 0.000 1.236 30 K HN 0.412 nan 8.250 nan 0.000 0.483 31 K N -2.075 118.260 120.400 -0.109 0.000 2.522 31 K HA 0.445 4.765 4.320 0.000 0.000 0.275 31 K C -0.630 175.930 176.600 -0.068 0.000 1.006 31 K CA -0.964 55.340 56.287 0.029 0.000 0.890 31 K CB 1.362 33.863 32.500 0.001 0.000 1.475 31 K HN -0.035 nan 8.250 nan 0.000 0.441 32 c N 1.884 120.522 118.600 0.065 0.000 2.499 32 c HA 0.460 5.030 4.570 0.000 0.000 0.386 32 c C 0.090 174.213 174.090 0.056 0.000 1.293 32 c CA -0.483 55.871 56.329 0.042 0.000 1.884 32 c CB -1.281 41.273 42.510 0.073 0.000 2.509 32 c HN 0.477 nan 8.230 nan 0.000 0.566 33 L N 2.764 123.944 121.223 -0.071 0.000 2.319 33 L HA 0.477 4.817 4.340 0.000 0.000 0.267 33 L C 0.196 177.220 176.870 0.258 0.000 1.011 33 L CA -0.549 54.328 54.840 0.062 0.000 0.818 33 L CB 1.152 43.163 42.059 -0.079 0.000 1.316 33 L HN 0.611 nan 8.230 nan 0.000 0.432 34 E N 1.636 121.932 120.200 0.161 0.000 2.373 34 E HA 0.370 4.720 4.350 0.000 0.000 0.267 34 E C -1.190 175.579 176.600 0.281 0.000 1.032 34 E CA 0.064 56.425 56.400 -0.065 0.000 0.889 34 E CB 0.836 30.424 29.700 -0.187 0.000 0.984 34 E HN 0.372 nan 8.360 nan 0.000 0.425 35 F N 0.130 120.087 119.950 0.013 0.000 2.685 35 F HA 0.568 5.095 4.527 0.000 0.000 0.315 35 F C -1.465 174.346 175.800 0.018 0.000 1.126 35 F CA -1.676 56.351 58.000 0.044 0.000 0.950 35 F CB 0.851 39.870 39.000 0.031 0.000 1.360 35 F HN 0.306 nan 8.300 nan 0.000 0.469 36 I N 2.991 123.518 120.570 -0.071 0.000 2.312 36 I HA 0.429 4.600 4.170 0.000 0.000 0.290 36 I C -1.677 174.382 176.117 -0.097 0.000 1.008 36 I CA -0.672 60.528 61.300 -0.168 0.000 1.226 36 I CB 0.844 38.818 38.000 -0.043 0.000 1.371 36 I HN 0.665 nan 8.210 nan 0.000 0.468 37 Y N 6.526 126.606 120.300 -0.366 0.000 2.313 37 Y HA 0.568 5.118 4.550 -0.000 0.000 0.332 37 Y C 1.163 177.130 175.900 0.112 0.000 1.071 37 Y CA -0.705 57.332 58.100 -0.105 0.000 1.169 37 Y CB 1.933 40.275 38.460 -0.197 0.000 1.192 37 Y HN 0.749 nan 8.280 nan 0.000 0.487 38 G N 2.338 110.919 108.800 -0.365 0.000 2.813 38 G HA2 0.293 4.254 3.960 0.000 0.000 0.209 38 G HA3 0.293 4.254 3.960 0.000 0.000 0.209 38 G C 1.055 175.751 174.900 -0.340 0.000 1.150 38 G CA 0.378 45.318 45.100 -0.268 0.000 0.785 38 G HN 1.541 nan 8.290 nan 0.000 0.535 39 G N -1.605 106.581 108.800 -1.022 0.000 2.238 39 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 39 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 39 G C 0.434 175.049 174.900 -0.476 0.000 0.996 39 G CA 0.429 45.144 45.100 -0.643 0.000 0.632 39 G HN 1.489 nan 8.290 nan 0.000 0.503 40 c N -1.029 117.312 118.600 -0.431 0.000 2.898 40 c HA 0.911 5.481 4.570 0.000 0.000 0.304 40 c C 0.742 174.872 174.090 0.067 0.000 1.237 40 c CA 0.342 56.624 56.329 -0.078 0.000 1.529 40 c CB 1.459 43.937 42.510 -0.054 0.000 2.021 40 c HN 1.020 nan 8.230 nan 0.000 0.474 41 E N 1.191 121.463 120.200 0.120 0.000 3.259 41 E HA 0.022 4.372 4.350 0.000 0.000 0.332 41 E C 0.815 177.541 176.600 0.211 0.000 1.477 41 E CA 1.961 58.430 56.400 0.114 0.000 1.742 41 E CB -1.652 28.084 29.700 0.061 0.000 1.842 41 E HN 2.667 nan 8.360 nan 0.000 0.499 42 G N 0.915 109.820 108.800 0.175 0.000 2.584 42 G HA2 -0.111 3.849 3.960 0.000 0.000 0.229 42 G HA3 -0.111 3.849 3.960 0.000 0.000 0.229 42 G C -0.658 174.251 174.900 0.014 0.000 1.320 42 G CA 0.690 45.887 45.100 0.162 0.000 0.891 42 G HN 1.198 nan 8.290 nan 0.000 0.573 43 N N -2.109 116.553 118.700 -0.063 0.000 3.157 43 N HA 0.777 5.517 4.740 0.000 0.000 0.291 43 N C 0.975 176.353 175.510 -0.220 0.000 1.515 43 N CA 0.651 53.636 53.050 -0.108 0.000 0.807 43 N CB 0.877 39.329 38.487 -0.059 0.000 1.672 43 N HN 1.624 nan 8.380 nan 0.000 0.592 44 A N -1.005 121.642 122.820 -0.289 0.000 2.168 44 A HA 0.012 4.332 4.320 0.000 0.000 0.215 44 A C 0.789 177.993 177.584 -0.634 0.000 1.152 44 A CA 0.655 52.317 52.037 -0.625 0.000 0.716 44 A CB -0.979 17.427 19.000 -0.990 0.000 0.794 44 A HN 0.630 nan 8.150 nan 0.000 0.465 45 N N 1.963 120.585 118.700 -0.129 0.000 3.050 45 N HA 0.074 4.815 4.740 0.000 0.000 0.289 45 N C -1.128 174.433 175.510 0.085 0.000 1.209 45 N CA -0.034 53.126 53.050 0.184 0.000 1.154 45 N CB -0.658 38.050 38.487 0.367 0.000 1.444 45 N HN 0.341 nan 8.380 nan 0.000 0.529 46 N N 2.611 121.149 118.700 -0.270 0.000 2.905 46 N HA 0.159 4.899 4.740 0.000 0.000 0.255 46 N C -2.034 173.233 175.510 -0.404 0.000 1.199 46 N CA -0.249 52.764 53.050 -0.060 0.000 0.911 46 N CB -0.073 38.280 38.487 -0.224 0.000 1.550 46 N HN 0.003 nan 8.380 nan 0.000 0.599 47 F N 2.604 122.706 119.950 0.254 0.000 2.551 47 F HA 0.560 5.088 4.527 0.001 0.000 0.316 47 F C 1.676 177.623 175.800 0.246 0.000 1.089 47 F CA -0.843 57.279 58.000 0.204 0.000 0.915 47 F CB 1.795 40.937 39.000 0.237 0.000 1.186 47 F HN 0.297 nan 8.300 nan 0.000 0.456 48 I N 0.396 121.166 120.570 0.334 0.000 2.617 48 I HA -0.063 4.107 4.170 0.000 0.000 0.256 48 I C 0.801 177.140 176.117 0.369 0.000 1.167 48 I CA 0.886 62.359 61.300 0.289 0.000 1.469 48 I CB -0.152 37.949 38.000 0.169 0.000 1.098 48 I HN 0.645 nan 8.210 nan 0.000 0.436 49 T N -3.137 111.575 114.554 0.264 0.000 2.887 49 T HA 0.261 4.611 4.350 0.000 0.000 0.288 49 T C 0.528 175.008 174.700 -0.367 0.000 1.021 49 T CA -0.871 61.216 62.100 -0.022 0.000 1.000 49 T CB 2.602 71.449 68.868 -0.036 0.000 1.034 49 T HN -0.031 nan 8.240 nan 0.000 0.467 50 K N 1.040 120.804 120.400 -1.060 0.000 2.097 50 K HA -0.140 4.180 4.320 0.000 0.000 0.206 50 K C 1.875 178.201 176.600 -0.457 0.000 1.049 50 K CA 1.589 57.271 56.287 -1.009 0.000 0.933 50 K CB -0.054 31.808 32.500 -1.063 0.000 0.717 50 K HN 0.780 nan 8.250 nan 0.000 0.442 51 E N 0.347 120.352 120.200 -0.325 0.000 2.038 51 E HA -0.257 4.093 4.350 0.000 0.000 0.195 51 E C 2.025 178.500 176.600 -0.209 0.000 1.000 51 E CA 1.503 57.778 56.400 -0.209 0.000 0.803 51 E CB -0.039 29.581 29.700 -0.133 0.000 0.750 51 E HN 0.418 nan 8.360 nan 0.000 0.448 52 E N 0.340 120.432 120.200 -0.180 0.000 2.106 52 E HA -0.191 4.159 4.350 0.000 0.000 0.192 52 E C 2.220 178.504 176.600 -0.526 0.000 0.984 52 E CA 0.947 57.246 56.400 -0.168 0.000 0.806 52 E CB -0.105 29.639 29.700 0.073 0.000 0.750 52 E HN 0.237 nan 8.360 nan 0.000 0.458 53 c N 1.445 119.551 118.600 -0.822 0.000 2.413 53 c HA -0.134 4.436 4.570 0.000 0.000 0.276 53 c C 2.464 176.153 174.090 -0.667 0.000 1.236 53 c CA 1.338 56.875 56.329 -1.319 0.000 1.735 53 c CB -0.890 41.242 42.510 -0.628 0.000 2.031 53 c HN 0.497 nan 8.230 nan 0.000 0.474 54 E N 0.111 120.074 120.200 -0.396 0.000 2.047 54 E HA -0.169 4.181 4.350 0.000 0.000 0.191 54 E C 2.388 178.828 176.600 -0.267 0.000 0.987 54 E CA 1.384 57.623 56.400 -0.268 0.000 0.799 54 E CB -0.900 28.690 29.700 -0.184 0.000 0.752 54 E HN 0.688 nan 8.360 nan 0.000 0.449 55 S N 0.226 115.784 115.700 -0.236 0.000 2.374 55 S HA -0.169 4.301 4.470 0.000 0.000 0.227 55 S C 2.062 176.554 174.600 -0.180 0.000 1.037 55 S CA 1.998 60.094 58.200 -0.173 0.000 1.024 55 S CB -0.200 62.925 63.200 -0.124 0.000 0.861 55 S HN 0.254 nan 8.310 nan 0.000 0.456 56 T N -0.654 113.761 114.554 -0.231 0.000 2.937 56 T HA 0.065 4.415 4.350 0.000 0.000 0.260 56 T C 1.713 176.253 174.700 -0.265 0.000 1.051 56 T CA 1.186 63.191 62.100 -0.157 0.000 1.141 56 T CB -0.190 68.696 68.868 0.030 0.000 0.879 56 T HN 0.508 nan 8.240 nan 0.000 0.459 57 c N 0.695 119.044 118.600 -0.419 0.000 3.449 57 c HA 0.739 5.309 4.570 0.000 0.000 0.404 57 c C 1.531 175.045 174.090 -0.960 0.000 1.383 57 c CA -1.076 54.852 56.329 -0.667 0.000 1.936 57 c CB -0.576 41.517 42.510 -0.695 0.000 2.738 57 c HN 0.595 nan 8.230 nan 0.000 0.663 58 A N 0.000 122.441 122.820 -0.631 0.000 0.000 58 A HA 0.000 4.320 4.320 0.000 0.000 0.000 58 A CA 0.000 51.780 52.037 -0.428 0.000 0.000 58 A CB 0.000 18.891 19.000 -0.181 0.000 0.000 58 A HN 0.000 nan 8.150 nan 0.000 0.000