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 2b9p_1_T DATA FIRST_RESID 4 DATA SEQUENCE REcDYcGTDI EPGTGTMFVH KDGATTHFcS SKcENNADLX REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.293 176.300 -0.012 0.000 0.893 4 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 4 R CB 0.000 30.329 30.300 0.049 0.000 0.687 5 E N -0.496 119.707 120.200 0.005 0.000 2.298 5 E HA 0.053 4.403 4.350 0.000 0.000 0.224 5 E C -1.430 175.191 176.600 0.035 0.000 1.146 5 E CA 0.200 56.594 56.400 -0.009 0.000 0.514 5 E CB 0.320 29.969 29.700 -0.085 0.000 0.962 5 E HN 0.580 nan 8.360 nan 0.000 0.431 6 c N 3.211 121.843 118.600 0.054 0.000 2.694 6 c HA -0.287 4.283 4.570 0.000 0.000 0.207 6 c C 1.461 175.542 174.090 -0.015 0.000 1.404 6 c CA 1.681 58.048 56.329 0.063 0.000 2.372 6 c CB -2.051 40.551 42.510 0.153 0.000 1.522 6 c HN 1.026 nan 8.230 nan 0.000 0.367 7 D N -0.345 120.079 120.400 0.041 0.000 4.082 7 D HA -0.364 4.276 4.640 0.000 0.000 0.219 7 D C 0.642 177.050 176.300 0.180 0.000 1.343 7 D CA 2.679 56.699 54.000 0.033 0.000 2.348 7 D CB -1.375 39.263 40.800 -0.270 0.000 1.236 7 D HN 0.761 nan 8.370 nan 0.000 0.406 8 Y N -0.239 120.035 120.300 -0.043 0.000 3.032 8 Y HA 0.132 4.682 4.550 0.000 0.000 0.232 8 Y C 0.904 176.837 175.900 0.056 0.000 1.099 8 Y CA 0.178 58.286 58.100 0.014 0.000 1.328 8 Y CB 0.544 39.015 38.460 0.019 0.000 1.432 8 Y HN 0.407 nan 8.280 nan 0.000 0.433 9 c N 3.568 122.325 118.600 0.262 0.000 2.250 9 c HA -0.001 4.569 4.570 0.000 0.000 0.442 9 c C 2.001 176.186 174.090 0.158 0.000 1.366 9 c CA 0.893 57.367 56.329 0.241 0.000 1.479 9 c CB -1.428 41.284 42.510 0.336 0.000 2.682 9 c HN 0.730 nan 8.230 nan 0.000 0.618 10 G N 4.898 113.766 108.800 0.113 0.000 2.501 10 G HA2 -0.053 3.907 3.960 0.000 0.000 0.220 10 G HA3 -0.053 3.907 3.960 0.000 0.000 0.220 10 G C 1.101 176.051 174.900 0.083 0.000 1.114 10 G CA 1.190 46.327 45.100 0.061 0.000 0.757 10 G HN 0.742 nan 8.290 nan 0.000 0.559 11 T N 0.308 114.939 114.554 0.127 0.000 6.291 11 T HA 0.287 4.637 4.350 0.000 0.000 0.394 11 T C 0.118 174.879 174.700 0.102 0.000 0.838 11 T CA 1.044 63.219 62.100 0.125 0.000 0.927 11 T CB -0.145 68.817 68.868 0.157 0.000 0.879 11 T HN 0.374 nan 8.240 nan 0.000 0.275 12 D N -1.797 118.668 120.400 0.109 0.000 3.344 12 D HA 0.371 5.011 4.640 0.000 0.000 0.303 12 D C -1.455 174.893 176.300 0.081 0.000 0.982 12 D CA -0.423 53.634 54.000 0.095 0.000 0.731 12 D CB 0.203 41.043 40.800 0.067 0.000 2.071 12 D HN 0.482 nan 8.370 nan 0.000 0.521 13 I N 0.443 121.057 120.570 0.073 0.000 2.746 13 I HA 0.412 4.582 4.170 0.000 0.000 0.290 13 I C -1.313 174.827 176.117 0.039 0.000 1.600 13 I CA -0.692 60.638 61.300 0.051 0.000 1.019 13 I CB 2.093 40.121 38.000 0.047 0.000 1.426 13 I HN 0.392 nan 8.210 nan 0.000 0.460 14 E N 3.239 123.454 120.200 0.025 0.000 7.513 14 E HA -0.047 4.303 4.350 0.000 0.000 0.298 14 E C -2.467 174.140 176.600 0.011 0.000 0.763 14 E CA -0.081 56.328 56.400 0.014 0.000 1.442 14 E CB -0.711 28.994 29.700 0.007 0.000 0.916 14 E HN 0.376 nan 8.360 nan 0.000 0.262 15 P HA -0.158 nan 4.420 nan 0.000 0.292 15 P C 1.020 178.322 177.300 0.003 0.000 1.777 15 P CA 1.243 64.346 63.100 0.004 0.000 1.489 15 P CB 0.398 32.099 31.700 0.001 0.000 0.626 16 G N -1.431 107.369 108.800 0.000 0.000 3.318 16 G HA2 0.034 3.994 3.960 0.000 0.000 0.212 16 G HA3 0.034 3.994 3.960 0.000 0.000 0.212 16 G C 0.821 175.718 174.900 -0.005 0.000 1.227 16 G CA 1.004 46.102 45.100 -0.003 0.000 1.438 16 G HN 0.738 nan 8.290 nan 0.000 0.525 17 T N -4.773 109.779 114.554 -0.003 0.000 3.550 17 T HA 0.477 4.827 4.350 0.000 0.000 0.261 17 T C 1.611 176.311 174.700 -0.001 0.000 0.990 17 T CA 1.167 63.265 62.100 -0.005 0.000 1.142 17 T CB 0.141 69.006 68.868 -0.005 0.000 1.173 17 T HN 1.632 nan 8.240 nan 0.000 0.405 18 G N 0.930 109.732 108.800 0.004 0.000 2.528 18 G HA2 0.107 4.067 3.960 0.000 0.000 0.262 18 G HA3 0.107 4.067 3.960 0.000 0.000 0.262 18 G C 0.014 174.921 174.900 0.011 0.000 1.200 18 G CA 0.605 45.714 45.100 0.014 0.000 0.951 18 G HN 1.619 nan 8.290 nan 0.000 0.566 19 T N -0.603 113.970 114.554 0.031 0.000 2.800 19 T HA 0.560 4.910 4.350 0.000 0.000 0.327 19 T C -1.198 173.557 174.700 0.091 0.000 1.838 19 T CA 0.462 62.578 62.100 0.026 0.000 1.024 19 T CB 0.769 69.617 68.868 -0.033 0.000 1.755 19 T HN 1.751 nan 8.240 nan 0.000 0.507 20 M N 3.391 123.051 119.600 0.099 0.000 2.106 20 M HA 0.525 5.005 4.480 0.000 0.000 0.288 20 M C -1.185 175.260 176.300 0.241 0.000 0.941 20 M CA -0.704 54.721 55.300 0.207 0.000 0.934 20 M CB 0.611 33.351 32.600 0.234 0.000 1.551 20 M HN 0.444 nan 8.290 nan 0.000 0.437 21 F N 2.786 122.928 119.950 0.320 0.000 2.228 21 F HA 0.646 5.173 4.527 0.000 0.000 0.280 21 F C 0.826 176.733 175.800 0.178 0.000 1.235 21 F CA 0.001 58.165 58.000 0.274 0.000 1.235 21 F CB 0.774 40.011 39.000 0.394 0.000 1.506 21 F HN 0.606 nan 8.300 nan 0.000 0.502 22 V N -1.365 118.803 119.914 0.424 0.000 3.088 22 V HA 0.440 4.560 4.120 0.000 0.000 0.272 22 V C -1.564 174.583 176.094 0.088 0.000 1.611 22 V CA -1.041 61.350 62.300 0.152 0.000 0.990 22 V CB 1.184 33.072 31.823 0.107 0.000 1.234 22 V HN 1.140 nan 8.190 nan 0.000 0.453 23 H N 1.188 120.264 119.070 0.011 0.000 2.869 23 H HA 0.792 5.348 4.556 0.000 0.000 0.342 23 H C -0.431 174.890 175.328 -0.012 0.000 1.250 23 H CA -0.556 55.480 56.048 -0.020 0.000 1.217 23 H CB 1.638 31.380 29.762 -0.035 0.000 1.917 23 H HN 0.944 nan 8.280 nan 0.000 0.586 24 K N -0.534 120.018 120.400 0.253 0.000 2.154 24 K HA 0.177 4.497 4.320 0.000 0.000 0.264 24 K C -0.775 175.931 176.600 0.175 0.000 1.008 24 K CA 0.230 56.598 56.287 0.135 0.000 0.937 24 K CB 0.160 32.722 32.500 0.104 0.000 1.002 24 K HN 0.873 nan 8.250 nan 0.000 0.469 25 D N 0.865 121.294 120.400 0.048 0.000 3.129 25 D HA -0.092 4.548 4.640 0.000 0.000 0.212 25 D C 0.343 176.639 176.300 -0.006 0.000 1.080 25 D CA 1.330 55.360 54.000 0.050 0.000 0.914 25 D CB -1.314 39.560 40.800 0.123 0.000 1.083 25 D HN 0.909 nan 8.370 nan 0.000 0.439 26 G N -1.214 107.542 108.800 -0.074 0.000 2.175 26 G HA2 -0.094 3.866 3.960 0.000 0.000 0.265 26 G HA3 -0.094 3.866 3.960 0.000 0.000 0.265 26 G C 0.717 175.518 174.900 -0.165 0.000 0.979 26 G CA 1.113 46.157 45.100 -0.094 0.000 0.663 26 G HN 1.172 nan 8.290 nan 0.000 0.533 27 A N -0.943 121.680 122.820 -0.328 0.000 2.250 27 A HA 0.968 5.288 4.320 0.000 0.000 0.283 27 A C 0.901 177.965 177.584 -0.866 0.000 1.206 27 A CA 1.236 52.950 52.037 -0.540 0.000 0.840 27 A CB 0.681 19.553 19.000 -0.213 0.000 1.220 27 A HN 1.971 nan 8.150 nan 0.000 0.505 28 T N -4.478 109.754 114.554 -0.537 0.000 2.626 28 T HA 0.694 5.045 4.350 0.000 0.000 0.299 28 T C -0.661 173.990 174.700 -0.082 0.000 1.181 28 T CA 0.228 62.157 62.100 -0.285 0.000 1.053 28 T CB 1.203 69.874 68.868 -0.329 0.000 1.566 28 T HN 2.122 nan 8.240 nan 0.000 0.486 29 T N -1.100 113.318 114.554 -0.227 0.000 3.856 29 T HA 0.198 4.548 4.350 0.000 0.000 0.163 29 T C -0.583 173.949 174.700 -0.280 0.000 0.503 29 T CA -0.697 61.234 62.100 -0.281 0.000 0.915 29 T CB -2.113 66.838 68.868 0.139 0.000 1.363 29 T HN 0.977 nan 8.240 nan 0.000 0.523 30 H N 0.885 119.830 119.070 -0.209 0.000 2.964 30 H HA 0.575 5.131 4.556 0.000 0.000 0.368 30 H C -0.131 175.028 175.328 -0.280 0.000 1.212 30 H CA 0.710 56.682 56.048 -0.126 0.000 1.421 30 H CB 0.431 30.134 29.762 -0.098 0.000 1.385 30 H HN 0.517 nan 8.280 nan 0.000 0.614 31 F N -1.772 118.298 119.950 0.200 0.000 2.923 31 F HA 0.373 4.900 4.527 0.000 0.000 0.323 31 F C -0.116 175.734 175.800 0.083 0.000 1.189 31 F CA -0.363 57.721 58.000 0.141 0.000 0.930 31 F CB 1.222 40.316 39.000 0.157 0.000 1.414 31 F HN 0.715 nan 8.300 nan 0.000 0.496 32 c N -1.791 117.089 118.600 0.467 0.000 4.124 32 c HA 0.660 5.230 4.570 0.000 0.000 0.181 32 c C 0.023 174.193 174.090 0.133 0.000 4.040 32 c CA -0.364 56.113 56.329 0.248 0.000 1.505 32 c CB 0.717 43.390 42.510 0.272 0.000 4.112 32 c HN 0.730 nan 8.230 nan 0.000 0.460 33 S N 0.230 116.000 115.700 0.117 0.000 2.713 33 S HA 0.477 4.947 4.470 0.000 0.000 0.283 33 S C 0.895 175.496 174.600 0.000 0.000 1.161 33 S CA 0.494 58.725 58.200 0.051 0.000 0.999 33 S CB 1.343 64.583 63.200 0.066 0.000 1.039 33 S HN 0.851 nan 8.310 nan 0.000 0.548 34 S N 0.403 116.096 115.700 -0.013 0.000 2.607 34 S HA 0.148 4.618 4.470 0.000 0.000 0.224 34 S C 1.135 175.710 174.600 -0.041 0.000 0.969 34 S CA 0.523 58.701 58.200 -0.036 0.000 0.927 34 S CB -0.387 62.796 63.200 -0.028 0.000 0.772 34 S HN 0.643 nan 8.310 nan 0.000 0.533 35 K N -0.115 120.271 120.400 -0.023 0.000 2.244 35 K HA 0.089 4.409 4.320 0.000 0.000 0.200 35 K C 2.074 178.660 176.600 -0.023 0.000 1.052 35 K CA 0.926 57.186 56.287 -0.045 0.000 0.980 35 K CB -0.221 32.258 32.500 -0.036 0.000 0.838 35 K HN 0.452 nan 8.250 nan 0.000 0.481 36 c N 1.674 120.296 118.600 0.037 0.000 3.440 36 c HA -0.062 4.508 4.570 0.000 0.000 0.294 36 c C 1.974 176.051 174.090 -0.022 0.000 1.261 36 c CA -0.047 56.344 56.329 0.104 0.000 1.783 36 c CB -1.144 41.544 42.510 0.297 0.000 2.126 36 c HN 0.572 nan 8.230 nan 0.000 0.460 37 E N 1.995 122.060 120.200 -0.224 0.000 4.356 37 E HA -0.419 3.931 4.350 0.000 0.000 0.549 37 E C 1.398 177.905 176.600 -0.155 0.000 1.612 37 E CA 1.811 58.006 56.400 -0.343 0.000 3.679 37 E CB -0.239 29.306 29.700 -0.258 0.000 1.599 37 E HN 0.730 nan 8.360 nan 0.000 0.304 38 N N 0.636 119.262 118.700 -0.124 0.000 1.290 38 N HA -0.425 4.315 4.740 0.000 0.000 0.112 38 N C 1.012 176.479 175.510 -0.073 0.000 0.231 38 N CA 2.904 55.902 53.050 -0.086 0.000 1.045 38 N CB -1.665 36.781 38.487 -0.068 0.000 0.833 38 N HN 0.542 nan 8.380 nan 0.000 1.213 39 N N 1.305 119.966 118.700 -0.064 0.000 2.051 39 N HA -0.209 4.531 4.740 0.000 0.000 0.199 39 N C 1.857 177.352 175.510 -0.026 0.000 1.045 39 N CA 2.876 55.897 53.050 -0.048 0.000 0.884 39 N CB -1.333 37.123 38.487 -0.052 0.000 1.082 39 N HN 0.758 nan 8.380 nan 0.000 0.495 40 A N 0.689 123.515 122.820 0.011 0.000 1.917 40 A HA -0.196 4.124 4.320 0.000 0.000 0.219 40 A C 1.833 179.434 177.584 0.028 0.000 1.182 40 A CA 2.082 54.155 52.037 0.060 0.000 0.633 40 A CB -0.759 18.363 19.000 0.202 0.000 0.819 40 A HN 0.308 nan 8.150 nan 0.000 0.448 41 D N -1.109 119.280 120.400 -0.019 0.000 2.351 41 D HA 0.014 4.654 4.640 0.000 0.000 0.216 41 D C 0.582 176.839 176.300 -0.073 0.000 0.968 41 D CA 0.530 54.489 54.000 -0.068 0.000 0.899 41 D CB 0.034 40.739 40.800 -0.159 0.000 0.907 41 D HN 0.177 nan 8.370 nan 0.000 0.514 45 E N 1.272 121.447 120.200 -0.043 0.000 2.185 45 E HA 0.608 4.958 4.350 0.000 0.000 0.261 45 E C 0.326 176.892 176.600 -0.056 0.000 0.879 45 E CA 0.153 56.521 56.400 -0.053 0.000 0.756 45 E CB 1.931 31.605 29.700 -0.043 0.000 1.152 45 E HN 0.590 nan 8.360 nan 0.000 0.416 46 A N 5.122 127.884 122.820 -0.096 0.000 1.852 46 A HA -0.185 4.135 4.320 0.000 0.000 0.217 46 A C 0.972 178.498 177.584 -0.095 0.000 1.215 46 A CA 1.332 53.286 52.037 -0.139 0.000 0.641 46 A CB -0.598 18.213 19.000 -0.316 0.000 0.838 46 A HN 0.681 nan 8.150 nan 0.000 0.450 47 R N 0.646 121.082 120.500 -0.106 0.000 2.485 47 R HA 0.023 4.363 4.340 0.000 0.000 0.304 47 R C 0.927 177.226 176.300 -0.000 0.000 0.934 47 R CA 1.087 57.169 56.100 -0.030 0.000 1.102 47 R CB -0.012 30.271 30.300 -0.028 0.000 0.906 47 R HN 0.943 nan 8.270 nan 0.000 0.407 48 N N 0.560 119.281 118.700 0.035 0.000 2.665 48 N HA -0.208 4.532 4.740 0.000 0.000 0.159 48 N C -0.156 175.396 175.510 0.069 0.000 1.645 48 N CA 0.760 53.835 53.050 0.042 0.000 2.924 48 N CB -1.370 37.128 38.487 0.018 0.000 1.388 48 N HN 0.409 nan 8.380 nan 0.000 1.018 49 L N 1.268 122.535 121.223 0.075 0.000 2.593 49 L HA 0.198 4.538 4.340 0.000 0.000 0.287 49 L C 0.919 177.890 176.870 0.168 0.000 1.243 49 L CA 0.834 55.748 54.840 0.122 0.000 0.890 49 L CB 0.546 42.691 42.059 0.143 0.000 1.134 49 L HN 0.587 nan 8.230 nan 0.000 0.502 50 E N 3.485 123.811 120.200 0.209 0.000 3.859 50 E HA 0.017 4.367 4.350 0.000 0.000 0.231 50 E C 0.824 177.608 176.600 0.307 0.000 1.100 50 E CA -0.145 56.395 56.400 0.234 0.000 0.872 50 E CB -0.220 29.631 29.700 0.251 0.000 2.962 50 E HN 0.870 nan 8.360 nan 0.000 0.546 51 W N 1.177 122.505 121.300 0.047 0.000 1.832 51 W HA -0.384 4.276 4.660 0.000 0.000 0.345 51 W C 1.364 177.909 176.519 0.042 0.000 1.708 51 W CA 2.496 59.867 57.345 0.042 0.000 2.017 51 W CB -1.335 28.153 29.460 0.047 0.000 0.939 51 W HN 0.481 nan 8.180 nan 0.000 0.466 52 T N -3.449 111.274 114.554 0.281 0.000 2.886 52 T HA 0.148 4.498 4.350 0.000 0.000 0.259 52 T C 0.436 175.188 174.700 0.086 0.000 1.125 52 T CA -0.032 62.176 62.100 0.180 0.000 0.988 52 T CB -0.173 68.823 68.868 0.214 0.000 2.203 52 T HN -0.239 nan 8.240 nan 0.000 0.552 53 D N 0.992 121.413 120.400 0.034 0.000 2.344 53 D HA 0.184 4.824 4.640 0.000 0.000 0.242 53 D C 1.132 177.313 176.300 -0.199 0.000 1.159 53 D CA 0.308 54.246 54.000 -0.102 0.000 0.859 53 D CB -0.015 40.675 40.800 -0.184 0.000 0.925 53 D HN 0.600 nan 8.370 nan 0.000 0.510 54 T N -1.304 113.269 114.554 0.032 0.000 3.556 54 T HA 0.243 4.593 4.350 0.000 0.000 0.204 54 T C 0.977 175.755 174.700 0.131 0.000 0.896 54 T CA 0.457 62.669 62.100 0.188 0.000 1.380 54 T CB -0.179 68.978 68.868 0.481 0.000 1.584 54 T HN -0.096 nan 8.240 nan 0.000 0.411 55 A N 2.920 125.829 122.820 0.148 0.000 2.863 55 A HA 0.325 4.645 4.320 0.000 0.000 0.246 55 A C 0.704 178.327 177.584 0.066 0.000 1.772 55 A CA -0.206 51.893 52.037 0.102 0.000 1.456 55 A CB -1.153 17.917 19.000 0.117 0.000 0.930 55 A HN 0.638 nan 8.150 nan 0.000 0.630 56 R N 0.000 120.524 120.500 0.039 0.000 0.000 56 R HA 0.000 4.340 4.340 0.000 0.000 0.000 56 R CA 0.000 56.104 56.100 0.006 0.000 0.000 56 R CB 0.000 30.291 30.300 -0.015 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000