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 2gpe_1_B DATA FIRST_RESID 2 DATA SEQUENCE GTTTMGVKLD DATRERIKSA ATRIDRTPHW LIKQAIFSYL EQLENS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 2 G C 0.000 174.917 174.900 0.029 0.000 0.946 2 G CA 0.000 45.113 45.100 0.022 0.000 0.502 3 T N 0.554 115.126 114.554 0.029 0.000 2.991 3 T HA 0.683 5.037 4.350 0.007 0.000 0.303 3 T C -0.759 173.960 174.700 0.031 0.000 1.015 3 T CA -0.430 61.692 62.100 0.036 0.000 1.007 3 T CB 2.400 71.292 68.868 0.041 0.000 1.034 3 T HN 0.276 nan 8.240 nan 0.000 0.446 4 T N 1.659 116.232 114.554 0.032 0.000 2.893 4 T HA 0.592 4.946 4.350 0.007 0.000 0.291 4 T C -0.636 174.083 174.700 0.032 0.000 1.028 4 T CA -0.381 61.735 62.100 0.026 0.000 0.995 4 T CB 1.308 70.187 68.868 0.018 0.000 1.051 4 T HN 0.493 nan 8.240 nan 0.000 0.470 5 T N 4.479 119.051 114.554 0.029 0.000 2.733 5 T HA 0.449 4.803 4.350 0.007 0.000 0.294 5 T C -0.062 174.649 174.700 0.019 0.000 0.956 5 T CA -0.359 61.762 62.100 0.034 0.000 0.987 5 T CB 0.294 69.183 68.868 0.035 0.000 0.920 5 T HN 0.622 nan 8.240 nan 0.000 0.470 6 M N 3.186 122.793 119.600 0.011 0.000 2.300 6 M HA 0.653 5.137 4.480 0.007 0.000 0.348 6 M C 0.291 176.587 176.300 -0.007 0.000 1.151 6 M CA -0.383 54.914 55.300 -0.004 0.000 1.046 6 M CB 0.934 33.523 32.600 -0.019 0.000 1.647 6 M HN 0.602 nan 8.290 nan 0.000 0.451 7 G N 3.406 112.201 108.800 -0.008 0.000 2.339 7 G HA2 0.487 4.451 3.960 0.007 0.000 0.287 7 G HA3 0.487 4.451 3.960 0.007 0.000 0.287 7 G C -1.377 173.510 174.900 -0.021 0.000 1.163 7 G CA -0.552 44.542 45.100 -0.009 0.000 0.872 7 G HN 0.684 nan 8.290 nan 0.000 0.464 8 V N 2.005 121.903 119.914 -0.026 0.000 2.384 8 V HA 0.758 4.882 4.120 0.007 0.000 0.287 8 V C 0.337 176.413 176.094 -0.029 0.000 1.020 8 V CA -0.675 61.602 62.300 -0.037 0.000 0.850 8 V CB 0.919 32.708 31.823 -0.058 0.000 0.987 8 V HN 0.991 nan 8.190 nan 0.000 0.436 9 K N 7.303 127.686 120.400 -0.028 0.000 2.285 9 K HA 0.742 5.066 4.320 0.007 0.000 0.286 9 K C -1.038 175.546 176.600 -0.027 0.000 1.072 9 K CA -0.133 56.140 56.287 -0.023 0.000 0.913 9 K CB 0.519 33.007 32.500 -0.020 0.000 1.067 9 K HN 0.771 nan 8.250 nan 0.000 0.479 10 L N 2.444 123.653 121.223 -0.023 0.000 2.401 10 L HA 0.419 4.763 4.340 0.007 0.000 0.266 10 L C -0.251 176.609 176.870 -0.018 0.000 0.991 10 L CA -1.458 53.367 54.840 -0.025 0.000 0.818 10 L CB 2.347 44.390 42.059 -0.027 0.000 1.321 10 L HN 0.936 nan 8.230 nan 0.000 0.413 11 D N -0.614 119.775 120.400 -0.018 0.000 2.371 11 D HA 0.006 4.650 4.640 0.007 0.000 0.242 11 D C 0.321 176.615 176.300 -0.011 0.000 1.218 11 D CA -0.303 53.689 54.000 -0.013 0.000 0.945 11 D CB 0.827 41.619 40.800 -0.013 0.000 1.137 11 D HN 0.388 nan 8.370 nan 0.000 0.464 12 D N 0.103 120.498 120.400 -0.008 0.000 2.144 12 D HA -0.113 4.531 4.640 0.007 0.000 0.200 12 D C 1.992 178.289 176.300 -0.005 0.000 0.978 12 D CA 1.781 55.778 54.000 -0.005 0.000 0.833 12 D CB -0.504 40.294 40.800 -0.003 0.000 0.961 12 D HN 0.569 nan 8.370 nan 0.000 0.470 13 A N 0.523 123.339 122.820 -0.006 0.000 1.883 13 A HA -0.197 4.127 4.320 0.007 0.000 0.217 13 A C 2.384 179.964 177.584 -0.007 0.000 1.186 13 A CA 2.305 54.339 52.037 -0.006 0.000 0.624 13 A CB -0.975 18.021 19.000 -0.007 0.000 0.822 13 A HN 0.231 nan 8.150 nan 0.000 0.444 14 T N -0.807 113.741 114.554 -0.011 0.000 2.746 14 T HA -0.135 4.219 4.350 0.007 0.000 0.267 14 T C 2.078 176.772 174.700 -0.011 0.000 1.039 14 T CA 1.247 63.338 62.100 -0.015 0.000 1.142 14 T CB -0.266 68.588 68.868 -0.024 0.000 0.866 14 T HN 0.471 nan 8.240 nan 0.000 0.444 15 R N 0.913 121.408 120.500 -0.008 0.000 2.083 15 R HA -0.138 4.206 4.340 0.007 0.000 0.237 15 R C 2.209 178.511 176.300 0.003 0.000 1.137 15 R CA 1.428 57.527 56.100 -0.003 0.000 0.951 15 R CB -0.142 30.158 30.300 -0.001 0.000 0.851 15 R HN 0.315 nan 8.270 nan 0.000 0.434 16 E N 0.267 120.468 120.200 0.002 0.000 2.106 16 E HA -0.156 4.198 4.350 0.007 0.000 0.192 16 E C 2.107 178.711 176.600 0.006 0.000 0.984 16 E CA 0.965 57.368 56.400 0.005 0.000 0.806 16 E CB -0.180 29.521 29.700 0.003 0.000 0.750 16 E HN 0.369 nan 8.360 nan 0.000 0.458 17 R N 0.221 120.723 120.500 0.004 0.000 2.081 17 R HA -0.019 4.325 4.340 0.007 0.000 0.235 17 R C 2.564 178.871 176.300 0.012 0.000 1.131 17 R CA 0.992 57.096 56.100 0.006 0.000 0.960 17 R CB -0.320 29.980 30.300 0.000 0.000 0.856 17 R HN 0.173 nan 8.270 nan 0.000 0.436 18 I N 0.973 121.549 120.570 0.010 0.000 2.142 18 I HA -0.309 3.865 4.170 0.007 0.000 0.240 18 I C 2.146 178.282 176.117 0.032 0.000 1.078 18 I CA 1.528 62.840 61.300 0.020 0.000 1.343 18 I CB -0.220 37.787 38.000 0.012 0.000 1.046 18 I HN 0.110 nan 8.210 nan 0.000 0.405 19 K N 0.182 120.598 120.400 0.025 0.000 2.032 19 K HA -0.203 4.121 4.320 0.007 0.000 0.209 19 K C 2.374 178.989 176.600 0.024 0.000 1.048 19 K CA 1.868 58.171 56.287 0.027 0.000 0.927 19 K CB -0.333 32.179 32.500 0.019 0.000 0.712 19 K HN 0.167 nan 8.250 nan 0.000 0.441 20 S N 0.376 116.087 115.700 0.019 0.000 2.356 20 S HA -0.149 4.325 4.470 0.007 0.000 0.223 20 S C 2.076 176.688 174.600 0.020 0.000 1.032 20 S CA 1.273 59.482 58.200 0.016 0.000 1.005 20 S CB -0.258 62.949 63.200 0.012 0.000 0.867 20 S HN 0.375 nan 8.310 nan 0.000 0.449 21 A N 1.459 124.296 122.820 0.028 0.000 1.877 21 A HA 0.174 4.498 4.320 0.007 0.000 0.216 21 A C 2.486 180.098 177.584 0.047 0.000 1.186 21 A CA 1.957 54.017 52.037 0.038 0.000 0.620 21 A CB -1.460 17.567 19.000 0.045 0.000 0.822 21 A HN 0.772 nan 8.150 nan 0.000 0.443 22 A N -0.959 121.895 122.820 0.057 0.000 1.883 22 A HA -0.116 4.208 4.320 0.007 0.000 0.217 22 A C 2.322 179.919 177.584 0.022 0.000 1.186 22 A CA 2.413 54.490 52.037 0.067 0.000 0.624 22 A CB -1.394 17.657 19.000 0.086 0.000 0.822 22 A HN 0.437 nan 8.150 nan 0.000 0.444 23 T N -0.276 114.288 114.554 0.016 0.000 2.684 23 T HA -0.167 4.187 4.350 0.007 0.000 0.267 23 T C 2.039 176.734 174.700 -0.010 0.000 1.036 23 T CA 1.596 63.696 62.100 0.000 0.000 1.148 23 T CB -0.280 68.591 68.868 0.004 0.000 0.863 23 T HN 0.507 nan 8.240 nan 0.000 0.436 24 R N 0.882 121.382 120.500 -0.001 0.000 2.105 24 R HA -0.041 4.303 4.340 0.007 0.000 0.239 24 R C 2.309 178.600 176.300 -0.016 0.000 1.135 24 R CA 1.428 57.525 56.100 -0.004 0.000 0.967 24 R CB -0.548 29.756 30.300 0.006 0.000 0.861 24 R HN 0.580 nan 8.270 nan 0.000 0.442 25 I N -2.078 118.478 120.570 -0.022 0.000 3.861 25 I HA 0.167 4.341 4.170 0.007 0.000 0.329 25 I C -0.775 175.271 176.117 -0.118 0.000 1.321 25 I CA -0.070 61.197 61.300 -0.055 0.000 1.126 25 I CB 0.220 38.202 38.000 -0.030 0.000 1.018 25 I HN -0.060 nan 8.210 nan 0.000 0.407 26 D N 2.181 122.525 120.400 -0.092 0.000 2.772 26 D HA -0.137 4.507 4.640 0.007 0.000 0.233 26 D C -0.013 176.182 176.300 -0.175 0.000 1.143 26 D CA 0.725 54.658 54.000 -0.112 0.000 0.700 26 D CB -0.333 40.401 40.800 -0.110 0.000 1.076 26 D HN 0.502 nan 8.370 nan 0.000 0.430 27 R N -0.673 119.733 120.500 -0.157 0.000 2.919 27 R HA 0.600 4.944 4.340 0.007 0.000 0.260 27 R C 0.629 176.923 176.300 -0.010 0.000 1.067 27 R CA -0.480 55.510 56.100 -0.183 0.000 1.003 27 R CB 0.829 30.957 30.300 -0.287 0.000 1.192 27 R HN 0.146 nan 8.270 nan 0.000 0.488 28 T N -1.973 112.628 114.554 0.078 0.000 2.922 28 T HA 0.289 4.643 4.350 0.007 0.000 0.285 28 T C -1.876 172.944 174.700 0.199 0.000 1.005 28 T CA -1.662 60.518 62.100 0.133 0.000 1.061 28 T CB 1.446 70.409 68.868 0.159 0.000 1.007 28 T HN 0.137 nan 8.240 nan 0.000 0.502 29 P HA -0.180 nan 4.420 nan 0.000 0.216 29 P C 1.441 178.834 177.300 0.155 0.000 1.150 29 P CA 1.061 64.241 63.100 0.132 0.000 0.837 29 P CB -0.142 31.612 31.700 0.089 0.000 0.786 30 H N -2.007 117.119 119.070 0.093 0.000 2.319 30 H HA -0.176 4.384 4.556 0.007 0.000 0.299 30 H C 1.979 177.367 175.328 0.099 0.000 1.092 30 H CA 1.878 57.969 56.048 0.072 0.000 1.302 30 H CB -0.830 28.975 29.762 0.073 0.000 1.373 30 H HN 0.151 nan 8.280 nan 0.000 0.497 31 W N 1.418 122.802 121.300 0.139 0.000 2.338 31 W HA -0.218 4.444 4.660 0.003 0.000 0.304 31 W C 2.556 179.076 176.519 0.002 0.000 1.212 31 W CA 1.359 58.755 57.345 0.084 0.000 1.264 31 W CB -0.430 29.088 29.460 0.097 0.000 1.142 31 W HN 0.202 nan 8.180 nan 0.000 0.512 32 L N 1.057 122.480 121.223 0.334 0.000 2.017 32 L HA -0.194 4.150 4.340 0.007 0.000 0.208 32 L C 2.056 178.866 176.870 -0.100 0.000 1.073 32 L CA 2.103 57.058 54.840 0.193 0.000 0.745 32 L CB -1.472 40.707 42.059 0.201 0.000 0.894 32 L HN 0.160 nan 8.230 nan 0.000 0.432 33 I N 0.024 120.511 120.570 -0.139 0.000 2.179 33 I HA -0.344 3.830 4.170 0.007 0.000 0.242 33 I C 2.564 178.447 176.117 -0.390 0.000 1.088 33 I CA 1.355 62.513 61.300 -0.236 0.000 1.357 33 I CB -0.312 37.551 38.000 -0.229 0.000 1.051 33 I HN 0.246 nan 8.210 nan 0.000 0.409 34 K N 0.245 120.336 120.400 -0.516 0.000 2.063 34 K HA -0.279 4.045 4.320 0.007 0.000 0.208 34 K C 2.165 178.274 176.600 -0.818 0.000 1.048 34 K CA 1.685 57.521 56.287 -0.751 0.000 0.928 34 K CB -0.236 31.886 32.500 -0.630 0.000 0.713 34 K HN 0.177 nan 8.250 nan 0.000 0.442 35 Q N 1.026 120.412 119.800 -0.691 0.000 2.061 35 Q HA -0.174 4.170 4.340 0.007 0.000 0.204 35 Q C 1.899 177.735 176.000 -0.272 0.000 0.984 35 Q CA 2.041 57.519 55.803 -0.542 0.000 0.846 35 Q CB -0.322 27.870 28.738 -0.909 0.000 0.902 35 Q HN 0.311 nan 8.270 nan 0.000 0.421 36 A N 0.371 123.038 122.820 -0.255 0.000 1.873 36 A HA -0.216 4.108 4.320 0.007 0.000 0.218 36 A C 2.162 179.664 177.584 -0.137 0.000 1.193 36 A CA 1.827 53.774 52.037 -0.150 0.000 0.629 36 A CB -0.959 17.949 19.000 -0.154 0.000 0.826 36 A HN 0.515 nan 8.150 nan 0.000 0.447 37 I N -1.652 118.754 120.570 -0.274 0.000 2.127 37 I HA -0.272 3.902 4.170 0.007 0.000 0.241 37 I C 2.310 178.348 176.117 -0.132 0.000 1.075 37 I CA 1.528 62.672 61.300 -0.260 0.000 1.334 37 I CB -0.459 37.263 38.000 -0.463 0.000 1.040 37 I HN 0.305 nan 8.210 nan 0.000 0.405 38 F N 0.348 120.250 119.950 -0.080 0.000 2.171 38 F HA -0.217 4.312 4.527 0.004 0.000 0.300 38 F C 2.951 178.732 175.800 -0.032 0.000 1.090 38 F CA 1.521 59.481 58.000 -0.066 0.000 1.293 38 F CB -1.314 37.619 39.000 -0.111 0.000 1.013 38 F HN 0.041 nan 8.300 nan 0.000 0.486 39 S N -0.998 114.789 115.700 0.144 0.000 2.368 39 S HA -0.262 4.212 4.470 0.007 0.000 0.225 39 S C 2.132 176.800 174.600 0.114 0.000 1.030 39 S CA 1.056 59.318 58.200 0.103 0.000 0.999 39 S CB -0.692 62.553 63.200 0.076 0.000 0.844 39 S HN 0.405 nan 8.310 nan 0.000 0.459 40 Y N 1.700 121.994 120.300 -0.010 0.000 2.220 40 Y HA 0.115 4.668 4.550 0.005 0.000 0.291 40 Y C 1.996 177.895 175.900 -0.001 0.000 1.129 40 Y CA 1.418 59.509 58.100 -0.015 0.000 1.161 40 Y CB -0.319 38.119 38.460 -0.038 0.000 0.997 40 Y HN 0.233 nan 8.280 nan 0.000 0.522 41 L N -0.090 121.188 121.223 0.092 0.000 2.046 41 L HA -0.235 4.109 4.340 0.007 0.000 0.208 41 L C 2.489 179.353 176.870 -0.011 0.000 1.077 41 L CA 1.924 56.784 54.840 0.033 0.000 0.747 41 L CB -0.580 41.543 42.059 0.107 0.000 0.896 41 L HN 0.281 nan 8.230 nan 0.000 0.432 42 E N -0.094 120.117 120.200 0.018 0.000 2.085 42 E HA -0.271 4.083 4.350 0.007 0.000 0.194 42 E C 2.201 178.770 176.600 -0.051 0.000 0.994 42 E CA 1.268 57.664 56.400 -0.007 0.000 0.801 42 E CB 0.078 29.786 29.700 0.012 0.000 0.743 42 E HN 0.519 nan 8.360 nan 0.000 0.453 43 Q N -0.176 119.569 119.800 -0.092 0.000 2.123 43 Q HA -0.104 4.240 4.340 0.007 0.000 0.199 43 Q C 2.367 178.258 176.000 -0.182 0.000 0.966 43 Q CA 0.923 56.644 55.803 -0.137 0.000 0.845 43 Q CB 0.114 28.757 28.738 -0.158 0.000 0.907 43 Q HN 0.369 nan 8.270 nan 0.000 0.439 44 L N 0.114 121.189 121.223 -0.246 0.000 2.095 44 L HA -0.138 4.206 4.340 0.007 0.000 0.204 44 L C 2.002 178.808 176.870 -0.107 0.000 1.080 44 L CA 1.070 55.788 54.840 -0.204 0.000 0.759 44 L CB -0.216 41.701 42.059 -0.237 0.000 0.914 44 L HN 0.173 nan 8.230 nan 0.000 0.439 45 E N 0.252 120.406 120.200 -0.078 0.000 2.208 45 E HA -0.177 4.177 4.350 0.007 0.000 0.193 45 E C 2.206 178.782 176.600 -0.040 0.000 0.988 45 E CA 1.046 57.419 56.400 -0.045 0.000 0.828 45 E CB -0.330 29.354 29.700 -0.026 0.000 0.763 45 E HN 0.638 nan 8.360 nan 0.000 0.478 46 N N 1.110 119.783 118.700 -0.046 0.000 2.364 46 N HA -0.104 4.640 4.740 0.007 0.000 0.183 46 N C 1.245 176.734 175.510 -0.035 0.000 1.022 46 N CA 1.346 54.374 53.050 -0.037 0.000 0.883 46 N CB -0.268 38.196 38.487 -0.038 0.000 0.965 46 N HN 0.221 nan 8.380 nan 0.000 0.438 47 S N 0.000 115.674 115.700 -0.044 0.000 2.498 47 S HA 0.000 4.474 4.470 0.007 0.000 0.327 47 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 47 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 47 S HN 0.000 nan 8.310 nan 0.000 0.517