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 2ein_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.249 175.328 -0.131 0.000 0.993 2 H CA 0.000 55.890 56.048 -0.263 0.000 1.023 2 H CB 0.000 29.683 29.762 -0.132 0.000 1.292 3 Y N 1.045 121.055 120.300 -0.483 0.000 2.403 3 Y HA 0.239 4.789 4.550 0.000 0.000 0.323 3 Y C 1.062 176.761 175.900 -0.334 0.000 1.226 3 Y CA -0.746 57.159 58.100 -0.324 0.000 1.235 3 Y CB 0.489 38.786 38.460 -0.272 0.000 1.248 3 Y HN 0.431 nan 8.280 nan 0.000 0.489 4 E N 1.586 121.816 120.200 0.050 0.000 2.415 4 E HA 0.046 4.396 4.350 0.000 0.000 0.262 4 E C -0.744 175.854 176.600 -0.003 0.000 1.038 4 E CA 0.229 56.648 56.400 0.032 0.000 0.921 4 E CB 0.465 30.169 29.700 0.006 0.000 0.950 4 E HN 0.671 nan 8.360 nan 0.000 0.438 5 E N -0.433 119.785 120.200 0.030 0.000 2.359 5 E HA 0.638 4.988 4.350 0.000 0.000 0.266 5 E C -0.245 176.357 176.600 0.004 0.000 0.920 5 E CA -0.710 55.701 56.400 0.018 0.000 0.788 5 E CB 1.929 31.668 29.700 0.066 0.000 1.279 5 E HN 0.633 nan 8.360 nan 0.000 0.438 6 G N 1.395 110.190 108.800 -0.008 0.000 2.661 6 G HA2 -0.143 3.817 3.960 0.000 0.000 0.685 6 G HA3 -0.143 3.817 3.960 0.000 0.000 0.685 6 G C -2.817 172.059 174.900 -0.040 0.000 1.298 6 G CA -1.338 43.752 45.100 -0.017 0.000 0.855 6 G HN 0.366 nan 8.290 nan 0.000 0.560 7 P HA 0.315 nan 4.420 nan 0.000 0.261 7 P C 1.161 178.413 177.300 -0.080 0.000 1.173 7 P CA 2.432 65.498 63.100 -0.055 0.000 0.760 7 P CB 0.408 32.084 31.700 -0.041 0.000 0.783 8 G N 2.727 111.455 108.800 -0.119 0.000 2.184 8 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 8 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 8 G C 0.990 175.780 174.900 -0.182 0.000 0.975 8 G CA 0.163 45.162 45.100 -0.168 0.000 0.642 8 G HN 0.500 nan 8.290 nan 0.000 0.536 9 K N 0.160 120.473 120.400 -0.144 0.000 2.412 9 K HA 0.126 4.446 4.320 0.000 0.000 0.202 9 K C 1.540 178.056 176.600 -0.141 0.000 1.102 9 K CA 0.746 56.956 56.287 -0.129 0.000 1.027 9 K CB 0.091 32.546 32.500 -0.074 0.000 0.931 9 K HN 0.586 nan 8.250 nan 0.000 0.557 10 N N 1.559 120.172 118.700 -0.144 0.000 2.314 10 N HA 0.022 4.762 4.740 0.000 0.000 0.200 10 N C 0.641 176.050 175.510 -0.168 0.000 1.135 10 N CA -0.132 52.841 53.050 -0.130 0.000 0.835 10 N CB -0.208 38.228 38.487 -0.085 0.000 0.989 10 N HN 0.263 nan 8.380 nan 0.000 0.478 11 I N -3.679 116.733 120.570 -0.263 0.000 2.797 11 I HA 0.513 4.683 4.170 0.000 0.000 0.307 11 I C -1.681 174.256 176.117 -0.300 0.000 1.033 11 I CA -2.193 58.904 61.300 -0.339 0.000 1.071 11 I CB 2.038 39.588 38.000 -0.750 0.000 1.255 11 I HN -0.349 nan 8.210 nan 0.000 0.445 12 P HA 0.055 nan 4.420 nan 0.000 0.227 12 P C 0.087 177.397 177.300 0.016 0.000 1.161 12 P CA 0.821 63.896 63.100 -0.042 0.000 0.788 12 P CB -0.004 31.719 31.700 0.038 0.000 0.822 13 F N -0.785 119.084 119.950 -0.135 0.000 2.470 13 F HA 0.699 5.226 4.527 0.000 0.000 0.329 13 F C 0.427 176.167 175.800 -0.100 0.000 1.072 13 F CA -1.623 56.299 58.000 -0.131 0.000 0.989 13 F CB 0.678 39.570 39.000 -0.180 0.000 1.193 13 F HN -0.317 nan 8.300 nan 0.000 0.481 14 S N 0.725 116.425 115.700 -0.000 0.000 2.562 14 S HA 0.455 4.925 4.470 0.000 0.000 0.275 14 S C 0.167 174.744 174.600 -0.039 0.000 1.281 14 S CA -0.432 57.721 58.200 -0.079 0.000 1.045 14 S CB 1.106 64.290 63.200 -0.026 0.000 0.962 14 S HN 0.933 nan 8.310 nan 0.000 0.503 15 V N 2.564 122.414 119.914 -0.106 0.000 3.006 15 V HA 0.434 4.554 4.120 0.000 0.000 0.357 15 V C 1.275 177.333 176.094 -0.059 0.000 1.377 15 V CA -0.183 62.081 62.300 -0.059 0.000 1.198 15 V CB -0.139 31.631 31.823 -0.088 0.000 1.216 15 V HN 0.745 nan 8.190 nan 0.000 0.520 16 E N 2.139 122.311 120.200 -0.047 0.000 2.031 16 E HA -0.112 4.238 4.350 0.000 0.000 0.193 16 E C 1.127 177.707 176.600 -0.033 0.000 0.994 16 E CA 1.314 57.692 56.400 -0.037 0.000 0.800 16 E CB 0.015 29.701 29.700 -0.024 0.000 0.752 16 E HN 0.702 nan 8.360 nan 0.000 0.447 17 N N 0.126 118.815 118.700 -0.019 0.000 2.444 17 N HA 0.017 4.757 4.740 0.000 0.000 0.262 17 N C 0.360 175.825 175.510 -0.075 0.000 0.974 17 N CA -0.077 52.963 53.050 -0.017 0.000 0.933 17 N CB 1.015 39.531 38.487 0.048 0.000 1.137 17 N HN 0.183 nan 8.380 nan 0.000 0.498 18 K N 2.775 123.038 120.400 -0.228 0.000 2.280 18 K HA -0.086 4.234 4.320 0.000 0.000 0.202 18 K C 0.834 177.184 176.600 -0.417 0.000 1.047 18 K CA 1.014 57.063 56.287 -0.396 0.000 0.942 18 K CB -0.034 32.083 32.500 -0.638 0.000 0.739 18 K HN 0.516 nan 8.250 nan 0.000 0.457 19 W N 1.183 122.497 121.300 0.025 0.000 2.480 19 W HA 0.190 4.850 4.660 -0.000 0.000 0.299 19 W C 2.608 179.142 176.519 0.025 0.000 1.187 19 W CA -0.129 57.230 57.345 0.023 0.000 1.347 19 W CB -0.041 29.429 29.460 0.017 0.000 1.121 19 W HN -0.062 nan 8.180 nan 0.000 0.533 20 R N 0.865 121.488 120.500 0.205 0.000 2.127 20 R HA -0.190 4.150 4.340 0.000 0.000 0.238 20 R C 2.092 178.449 176.300 0.095 0.000 1.134 20 R CA 1.521 57.699 56.100 0.130 0.000 0.975 20 R CB -0.615 29.741 30.300 0.092 0.000 0.865 20 R HN 0.240 nan 8.270 nan 0.000 0.447 21 L N 0.930 122.195 121.223 0.070 0.000 2.005 21 L HA -0.160 4.180 4.340 0.000 0.000 0.207 21 L C 2.166 179.073 176.870 0.061 0.000 1.072 21 L CA 1.537 56.413 54.840 0.060 0.000 0.744 21 L CB -0.766 41.313 42.059 0.034 0.000 0.895 21 L HN 0.184 nan 8.230 nan 0.000 0.433 22 L N 0.359 121.626 121.223 0.074 0.000 1.997 22 L HA -0.235 4.105 4.340 0.000 0.000 0.216 22 L C 2.535 179.479 176.870 0.123 0.000 1.074 22 L CA 2.438 57.347 54.840 0.115 0.000 0.763 22 L CB -1.204 40.987 42.059 0.220 0.000 0.890 22 L HN 0.361 nan 8.230 nan 0.000 0.434 23 A N -0.989 121.909 122.820 0.129 0.000 1.883 23 A HA -0.240 4.080 4.320 0.000 0.000 0.217 23 A C 2.245 179.870 177.584 0.068 0.000 1.186 23 A CA 2.245 54.341 52.037 0.099 0.000 0.624 23 A CB -0.591 18.465 19.000 0.093 0.000 0.822 23 A HN 0.520 nan 8.150 nan 0.000 0.444 24 M N -0.923 118.705 119.600 0.046 0.000 2.073 24 M HA -0.177 4.303 4.480 0.000 0.000 0.258 24 M C 2.381 178.661 176.300 -0.034 0.000 1.070 24 M CA 1.824 57.121 55.300 -0.005 0.000 1.103 24 M CB -1.266 31.316 32.600 -0.030 0.000 1.321 24 M HN 0.467 nan 8.290 nan 0.000 0.405 25 M N -1.263 118.323 119.600 -0.023 0.000 2.159 25 M HA -0.184 4.296 4.480 0.000 0.000 0.263 25 M C 2.126 178.548 176.300 0.204 0.000 1.063 25 M CA 1.521 56.840 55.300 0.032 0.000 1.110 25 M CB -0.635 32.050 32.600 0.143 0.000 1.374 25 M HN 0.287 nan 8.290 nan 0.000 0.411 26 T N 0.993 115.642 114.554 0.159 0.000 2.708 26 T HA -0.071 4.279 4.350 0.000 0.000 0.266 26 T C 1.739 176.516 174.700 0.129 0.000 1.037 26 T CA 1.097 63.291 62.100 0.156 0.000 1.146 26 T CB -0.164 68.771 68.868 0.112 0.000 0.865 26 T HN 0.298 nan 8.240 nan 0.000 0.435 27 L N -0.293 120.985 121.223 0.092 0.000 2.093 27 L HA -0.018 4.322 4.340 0.000 0.000 0.208 27 L C 2.164 179.079 176.870 0.074 0.000 1.085 27 L CA 1.161 56.041 54.840 0.066 0.000 0.755 27 L CB -0.470 41.617 42.059 0.046 0.000 0.904 27 L HN 0.252 nan 8.230 nan 0.000 0.435 28 F N 0.639 120.502 119.950 -0.145 0.000 2.009 28 F HA -0.225 4.302 4.527 0.000 0.000 0.293 28 F C 2.231 177.909 175.800 -0.204 0.000 1.156 28 F CA 1.573 59.408 58.000 -0.276 0.000 1.168 28 F CB -0.674 37.994 39.000 -0.554 0.000 0.981 28 F HN -0.156 nan 8.300 nan 0.000 0.475 29 F N 0.438 120.453 119.950 0.108 0.000 2.250 29 F HA -0.103 4.424 4.527 0.000 0.000 0.301 29 F C 2.555 178.348 175.800 -0.011 0.000 1.077 29 F CA 0.894 58.878 58.000 -0.026 0.000 1.348 29 F CB -1.103 37.938 39.000 0.068 0.000 1.040 29 F HN 0.171 nan 8.300 nan 0.000 0.509 30 G N -0.283 108.629 108.800 0.187 0.000 2.394 30 G HA2 -0.250 3.710 3.960 0.000 0.000 0.214 30 G HA3 -0.250 3.710 3.960 0.000 0.000 0.214 30 G C 1.749 176.724 174.900 0.125 0.000 1.176 30 G CA 0.851 46.044 45.100 0.155 0.000 0.786 30 G HN 0.413 nan 8.290 nan 0.000 0.533 31 S N 0.806 116.521 115.700 0.025 0.000 2.402 31 S HA -0.021 4.449 4.470 0.000 0.000 0.233 31 S C 2.402 176.990 174.600 -0.020 0.000 1.030 31 S CA 1.804 59.985 58.200 -0.031 0.000 1.003 31 S CB -0.802 62.351 63.200 -0.079 0.000 0.813 31 S HN 0.451 nan 8.310 nan 0.000 0.477 32 G N 0.263 109.043 108.800 -0.034 0.000 2.394 32 G HA2 -0.026 3.934 3.960 0.000 0.000 0.214 32 G HA3 -0.026 3.934 3.960 0.000 0.000 0.214 32 G C 1.168 176.145 174.900 0.129 0.000 1.176 32 G CA 0.580 45.670 45.100 -0.017 0.000 0.786 32 G HN 0.509 nan 8.290 nan 0.000 0.533 33 F N 2.456 122.445 119.950 0.065 0.000 2.134 33 F HA 0.082 4.609 4.527 0.000 0.000 0.299 33 F C 2.766 178.751 175.800 0.308 0.000 1.097 33 F CA 1.257 59.357 58.000 0.166 0.000 1.264 33 F CB -0.199 38.901 39.000 0.167 0.000 1.001 33 F HN 0.217 nan 8.300 nan 0.000 0.479 34 A N 0.314 123.352 122.820 0.364 0.000 1.930 34 A HA -0.025 4.295 4.320 0.000 0.000 0.217 34 A C 2.442 180.243 177.584 0.361 0.000 1.175 34 A CA 1.559 53.812 52.037 0.361 0.000 0.627 34 A CB -1.542 17.562 19.000 0.174 0.000 0.815 34 A HN 0.495 nan 8.150 nan 0.000 0.443 35 A N 0.634 123.541 122.820 0.144 0.000 1.896 35 A HA -0.173 4.147 4.320 0.000 0.000 0.220 35 A C 0.342 177.980 177.584 0.090 0.000 1.206 35 A CA 2.247 54.337 52.037 0.089 0.000 0.647 35 A CB -1.940 17.059 19.000 -0.001 0.000 0.828 35 A HN 0.450 nan 8.150 nan 0.000 0.455 36 P HA -0.180 nan 4.420 nan 0.000 0.215 36 P C 1.133 178.311 177.300 -0.204 0.000 1.163 36 P CA 1.518 64.472 63.100 -0.244 0.000 0.894 36 P CB -0.268 31.105 31.700 -0.545 0.000 0.791 37 F N -2.475 117.456 119.950 -0.032 0.000 2.126 37 F HA -0.154 4.373 4.527 0.000 0.000 0.299 37 F C 2.047 177.807 175.800 -0.066 0.000 1.096 37 F CA 1.128 59.095 58.000 -0.055 0.000 1.255 37 F CB -1.440 37.520 39.000 -0.066 0.000 0.997 37 F HN -0.150 nan 8.300 nan 0.000 0.479 38 F N -0.299 119.745 119.950 0.157 0.000 2.502 38 F HA -0.029 4.498 4.527 0.000 0.000 0.298 38 F C 2.165 178.011 175.800 0.076 0.000 1.111 38 F CA 0.593 58.652 58.000 0.098 0.000 1.445 38 F CB -0.698 38.343 39.000 0.069 0.000 1.081 38 F HN -0.048 nan 8.300 nan 0.000 0.558 39 I N -1.430 119.245 120.570 0.175 0.000 2.277 39 I HA -0.199 3.971 4.170 0.000 0.000 0.243 39 I C 2.273 178.450 176.117 0.101 0.000 1.094 39 I CA 0.578 61.946 61.300 0.114 0.000 1.393 39 I CB -0.398 37.623 38.000 0.035 0.000 1.078 39 I HN -0.164 nan 8.210 nan 0.000 0.417 40 V N 1.331 121.260 119.914 0.024 0.000 2.287 40 V HA -0.344 3.776 4.120 0.000 0.000 0.248 40 V C 2.667 178.763 176.094 0.003 0.000 1.053 40 V CA 2.347 64.642 62.300 -0.007 0.000 1.027 40 V CB -0.793 31.003 31.823 -0.045 0.000 0.646 40 V HN 0.454 nan 8.190 nan 0.000 0.447 41 R N -0.227 120.265 120.500 -0.013 0.000 2.094 41 R HA -0.301 4.039 4.340 0.000 0.000 0.239 41 R C 2.383 178.692 176.300 0.016 0.000 1.137 41 R CA 2.673 58.744 56.100 -0.047 0.000 0.943 41 R CB -0.728 29.475 30.300 -0.162 0.000 0.850 41 R HN 0.720 nan 8.270 nan 0.000 0.433 42 H N 0.073 119.136 119.070 -0.011 0.000 2.353 42 H HA -0.146 4.410 4.556 0.000 0.000 0.298 42 H C 2.061 177.387 175.328 -0.003 0.000 1.103 42 H CA 2.305 58.359 56.048 0.010 0.000 1.293 42 H CB -0.025 29.759 29.762 0.035 0.000 1.372 42 H HN 0.293 nan 8.280 nan 0.000 0.501 43 Q N 0.192 119.959 119.800 -0.054 0.000 2.079 43 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 43 Q C 2.656 178.586 176.000 -0.117 0.000 0.974 43 Q CA 1.325 57.062 55.803 -0.110 0.000 0.840 43 Q CB -0.213 28.514 28.738 -0.019 0.000 0.898 43 Q HN 0.563 nan 8.270 nan 0.000 0.430 44 L N 0.024 121.200 121.223 -0.079 0.000 2.201 44 L HA -0.085 4.255 4.340 0.000 0.000 0.212 44 L C 1.926 178.748 176.870 -0.080 0.000 1.105 44 L CA 0.527 55.327 54.840 -0.067 0.000 0.775 44 L CB -0.276 41.754 42.059 -0.049 0.000 0.913 44 L HN 0.147 nan 8.230 nan 0.000 0.440 45 L N -0.700 120.460 121.223 -0.105 0.000 2.591 45 L HA -0.020 4.320 4.340 0.000 0.000 0.228 45 L C 1.943 178.739 176.870 -0.123 0.000 1.133 45 L CA 0.376 55.159 54.840 -0.096 0.000 0.880 45 L CB -0.174 41.845 42.059 -0.068 0.000 1.033 45 L HN 0.209 nan 8.230 nan 0.000 0.450 46 K N 0.104 120.405 120.400 -0.166 0.000 2.276 46 K HA 0.112 4.432 4.320 0.000 0.000 0.198 46 K C 0.481 177.029 176.600 -0.087 0.000 1.052 46 K CA 0.378 56.576 56.287 -0.149 0.000 0.984 46 K CB 0.628 33.009 32.500 -0.198 0.000 0.836 46 K HN 0.013 nan 8.250 nan 0.000 0.490 47 K N 0.000 120.353 120.400 -0.079 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 47 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543