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 1jei_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNYADLSDTE LTTLLRRYNI PHGPVVGSTR RLYEKKIFEY ETQRRRLSPP DATA SEQUENCE SSS 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 D HA 0.000 4.472 4.640 -0.280 0.000 0.175 1 D C 0.000 175.982 176.300 -0.531 0.000 2.045 1 D CA 0.000 53.696 54.000 -0.507 0.000 0.868 1 D CB 0.000 40.547 40.800 -0.421 0.000 0.688 2 N N -3.458 114.739 118.700 -0.839 0.000 2.971 2 N HA -0.003 4.524 4.740 -0.356 0.000 0.193 2 N C -1.970 173.369 175.510 -0.286 0.000 1.259 2 N CA -0.031 52.766 53.050 -0.421 0.000 1.656 2 N CB 0.099 38.474 38.487 -0.186 0.000 1.566 2 N HN -0.091 7.320 8.380 -1.615 0.000 0.631 3 Y N -1.480 118.822 120.300 0.003 0.000 2.547 3 Y HA 0.030 4.584 4.550 0.006 0.000 0.325 3 Y C -0.891 175.021 175.900 0.020 0.000 1.165 3 Y CA -2.251 55.859 58.100 0.016 0.000 1.300 3 Y CB -1.529 36.956 38.460 0.042 0.000 1.126 3 Y HN -0.062 7.467 8.280 -1.251 0.000 0.513 4 A N -3.038 119.805 122.820 0.038 0.000 2.609 4 A HA 0.148 4.505 4.320 0.062 0.000 0.286 4 A C -1.412 176.180 177.584 0.013 0.000 1.138 4 A CA -0.126 51.931 52.037 0.033 0.000 0.960 4 A CB 0.537 19.541 19.000 0.007 0.000 1.208 4 A HN -0.255 7.748 8.150 -0.046 0.119 0.541 5 D N -1.538 118.869 120.400 0.012 0.000 2.760 5 D HA 0.210 4.852 4.640 0.004 0.000 0.285 5 D C 0.698 177.006 176.300 0.014 0.000 1.178 5 D CA 0.612 54.614 54.000 0.003 0.000 1.031 5 D CB 2.622 43.413 40.800 -0.015 0.000 1.544 5 D HN -0.480 7.843 8.370 0.023 0.061 0.468 6 L N -1.545 119.692 121.223 0.023 0.000 2.477 6 L HA -0.102 4.469 4.340 0.012 -0.224 0.289 6 L C -0.696 176.190 176.870 0.027 0.000 1.279 6 L CA 0.750 55.605 54.840 0.025 0.000 0.825 6 L CB 0.014 42.099 42.059 0.044 0.000 1.085 6 L HN -0.699 7.547 8.230 0.026 0.000 0.548 7 S N -2.262 113.449 115.700 0.017 0.000 2.837 7 S HA 0.277 4.759 4.470 0.021 0.000 0.314 7 S C 0.364 174.972 174.600 0.014 0.000 1.098 7 S CA -0.877 57.332 58.200 0.016 0.000 0.903 7 S CB 2.009 65.213 63.200 0.008 0.000 1.310 7 S HN -0.215 8.225 8.310 0.011 -0.124 0.581 8 D N 0.050 120.457 120.400 0.012 0.000 2.092 8 D HA -0.253 4.397 4.640 0.018 0.000 0.193 8 D C 2.017 178.314 176.300 -0.005 0.000 0.994 8 D CA 4.328 58.334 54.000 0.010 0.000 0.828 8 D CB -0.685 40.123 40.800 0.013 0.000 0.963 8 D HN 0.336 8.713 8.370 0.011 0.000 0.450 9 T N 0.429 114.977 114.554 -0.010 0.000 2.592 9 T HA -0.461 3.873 4.350 -0.026 0.000 0.267 9 T C 1.910 176.588 174.700 -0.038 0.000 1.060 9 T CA 4.792 66.878 62.100 -0.024 0.000 1.167 9 T CB -0.191 68.664 68.868 -0.021 0.000 0.863 9 T HN 0.122 8.359 8.240 -0.005 0.000 0.431 10 E N -0.034 120.149 120.200 -0.027 0.000 2.085 10 E HA -0.318 4.002 4.350 -0.050 0.000 0.194 10 E C 2.376 178.950 176.600 -0.043 0.000 0.994 10 E CA 2.519 58.899 56.400 -0.034 0.000 0.801 10 E CB -0.779 28.916 29.700 -0.009 0.000 0.743 10 E HN 0.165 8.515 8.360 -0.016 0.000 0.453 11 L N -0.886 120.322 121.223 -0.025 0.000 2.013 11 L HA -0.361 3.970 4.340 -0.015 0.000 0.212 11 L C 1.640 178.445 176.870 -0.109 0.000 1.073 11 L CA 3.081 57.904 54.840 -0.029 0.000 0.753 11 L CB -0.050 42.019 42.059 0.016 0.000 0.890 11 L HN -0.803 7.326 8.230 -0.010 0.096 0.432 12 T N -1.620 112.863 114.554 -0.120 0.000 2.995 12 T HA -0.302 3.835 4.350 -0.355 0.000 0.269 12 T C 2.098 176.682 174.700 -0.193 0.000 1.091 12 T CA 4.075 66.052 62.100 -0.206 0.000 1.128 12 T CB -0.214 68.579 68.868 -0.125 0.000 0.891 12 T HN 0.123 8.251 8.240 -0.073 0.068 0.492 13 T N 3.199 117.669 114.554 -0.140 0.000 3.148 13 T HA -0.125 4.131 4.350 -0.157 0.000 0.253 13 T C 0.252 174.838 174.700 -0.191 0.000 1.134 13 T CA 2.949 64.959 62.100 -0.149 0.000 1.051 13 T CB -0.143 68.660 68.868 -0.109 0.000 0.959 13 T HN 0.215 8.119 8.240 -0.108 0.272 0.525 14 L N -1.440 119.681 121.223 -0.170 0.000 2.878 14 L HA 0.225 4.460 4.340 -0.175 0.000 0.253 14 L C -0.380 176.394 176.870 -0.160 0.000 1.135 14 L CA 0.409 55.168 54.840 -0.136 0.000 0.943 14 L CB 1.423 43.452 42.059 -0.051 0.000 1.307 14 L HN -0.275 7.710 8.230 -0.163 0.147 0.545 15 L N -4.176 116.882 121.223 -0.275 0.000 2.731 15 L HA 0.129 4.277 4.340 -0.319 0.000 0.240 15 L C -0.306 176.258 176.870 -0.510 0.000 1.120 15 L CA 0.387 54.959 54.840 -0.448 0.000 0.913 15 L CB 1.996 43.662 42.059 -0.654 0.000 1.213 15 L HN 0.007 7.872 8.230 -0.281 0.196 0.515 16 R N -1.749 118.540 120.500 -0.352 0.000 2.453 16 R HA 0.010 4.330 4.340 -0.034 0.000 0.233 16 R C 1.515 177.729 176.300 -0.143 0.000 0.895 16 R CA 0.912 56.909 56.100 -0.172 0.000 1.028 16 R CB 0.644 30.854 30.300 -0.149 0.000 1.255 16 R HN -0.170 7.789 8.270 -0.313 0.124 0.571 17 R N -1.292 119.065 120.500 -0.239 0.000 2.161 17 R HA -0.086 4.122 4.340 -0.220 0.000 0.213 17 R C 0.016 176.088 176.300 -0.379 0.000 1.055 17 R CA 1.619 57.525 56.100 -0.324 0.000 0.996 17 R CB -0.739 29.292 30.300 -0.447 0.000 0.901 17 R HN -0.340 7.768 8.270 -0.269 0.000 0.456 18 Y N -4.281 115.904 120.300 -0.191 0.000 2.509 18 Y HA 0.004 4.512 4.550 -0.071 0.000 0.270 18 Y C -0.533 175.327 175.900 -0.067 0.000 1.103 18 Y CA 0.424 58.401 58.100 -0.205 0.000 1.278 18 Y CB 0.837 38.834 38.460 -0.773 0.000 1.087 18 Y HN -0.408 7.723 8.280 -0.247 0.000 0.542 19 N N -5.839 112.896 118.700 0.058 0.000 2.924 19 N HA -0.358 4.435 4.740 0.088 0.000 0.246 19 N C -1.293 174.280 175.510 0.104 0.000 1.120 19 N CA 0.129 53.232 53.050 0.088 0.000 0.691 19 N CB -1.701 36.845 38.487 0.098 0.000 1.036 19 N HN 0.116 8.403 8.380 -0.020 0.081 0.557 20 I N -0.172 120.435 120.570 0.062 0.000 2.634 20 I HA 0.087 4.314 4.170 0.095 0.000 0.284 20 I C -0.999 175.143 176.117 0.042 0.000 1.124 20 I CA -2.066 59.258 61.300 0.040 0.000 1.417 20 I CB 0.559 38.514 38.000 -0.074 0.000 1.396 20 I HN -0.775 7.438 8.210 0.005 0.000 0.571 21 P HA -0.050 4.327 4.420 -0.072 0.000 0.262 21 P C -1.996 175.235 177.300 -0.115 0.000 1.455 21 P CA 0.339 63.414 63.100 -0.041 0.000 1.217 21 P CB -1.790 29.915 31.700 0.009 0.000 1.625 22 H N 0.600 119.508 119.070 -0.271 0.000 2.637 22 H HA 0.264 4.539 4.556 -0.469 0.000 0.363 22 H C -1.400 173.866 175.328 -0.104 0.000 1.131 22 H CA -1.772 53.991 56.048 -0.475 0.000 1.183 22 H CB 2.225 31.409 29.762 -0.965 0.000 1.637 22 H HN -0.339 7.723 8.280 -0.352 0.006 0.531 23 G N 2.068 110.892 108.800 0.039 0.000 3.198 23 G HA2 0.281 4.127 3.960 -0.190 0.000 0.203 23 G HA3 0.281 4.270 3.960 0.048 0.000 0.203 23 G C -2.195 172.803 174.900 0.164 0.000 1.950 23 G CA -0.584 44.515 45.100 -0.003 0.000 0.798 23 G HN 0.044 8.561 8.290 0.378 0.000 0.720 24 P HA 0.073 4.581 4.420 0.145 0.000 0.287 24 P C -1.397 176.042 177.300 0.232 0.000 1.281 24 P CA -0.608 62.590 63.100 0.163 0.000 0.781 24 P CB 0.463 32.218 31.700 0.092 0.000 0.903 25 V N 6.120 126.169 119.914 0.225 0.000 2.242 25 V HA -0.126 4.189 4.120 0.325 0.000 0.242 25 V C 0.169 176.318 176.094 0.091 0.000 1.240 25 V CA -0.150 62.279 62.300 0.214 0.000 1.211 25 V CB -1.727 30.199 31.823 0.172 0.000 1.338 25 V HN 0.283 8.586 8.190 0.188 0.000 0.499 26 V N 2.579 122.517 119.914 0.040 0.000 3.096 26 V HA 0.367 4.497 4.120 0.017 0.000 0.319 26 V C -0.229 175.846 176.094 -0.032 0.000 1.082 26 V CA -1.265 61.037 62.300 0.003 0.000 1.022 26 V CB 1.535 33.357 31.823 -0.002 0.000 1.103 26 V HN -0.250 7.933 8.190 0.034 0.028 0.455 27 G N -0.617 108.170 108.800 -0.022 0.000 2.545 27 G HA2 -0.196 3.750 3.960 -0.023 0.000 0.217 27 G HA3 -0.196 3.752 3.960 -0.020 0.000 0.217 27 G C 1.244 176.110 174.900 -0.057 0.000 1.218 27 G CA 1.810 46.892 45.100 -0.029 0.000 0.787 27 G HN 0.359 8.642 8.290 -0.011 0.000 0.571 28 S N 1.962 117.628 115.700 -0.057 0.000 2.404 28 S HA -0.233 4.203 4.470 -0.057 0.000 0.230 28 S C 2.073 176.595 174.600 -0.130 0.000 1.046 28 S CA 2.984 61.141 58.200 -0.073 0.000 1.135 28 S CB -0.812 62.352 63.200 -0.059 0.000 1.056 28 S HN -0.040 8.245 8.310 -0.041 0.000 0.426 29 T N -0.228 114.210 114.554 -0.192 0.000 3.535 29 T HA 0.099 4.245 4.350 -0.339 0.000 0.238 29 T C -0.433 173.948 174.700 -0.532 0.000 0.909 29 T CA -0.139 61.722 62.100 -0.397 0.000 0.928 29 T CB -1.016 67.564 68.868 -0.480 0.000 1.134 29 T HN -0.041 8.108 8.240 -0.151 0.000 0.627 30 R N 1.975 122.317 120.500 -0.263 0.000 2.074 30 R HA -0.046 4.207 4.340 -0.145 0.000 0.218 30 R C 1.175 177.411 176.300 -0.107 0.000 1.137 30 R CA 2.268 58.276 56.100 -0.153 0.000 0.998 30 R CB 0.498 30.764 30.300 -0.057 0.000 0.895 30 R HN -0.095 7.952 8.270 -0.181 0.113 0.442 31 R N -0.220 120.226 120.500 -0.089 0.000 2.066 31 R HA -0.214 4.113 4.340 -0.021 0.000 0.232 31 R C 1.626 177.894 176.300 -0.052 0.000 1.131 31 R CA 2.772 58.844 56.100 -0.046 0.000 0.955 31 R CB -0.710 29.575 30.300 -0.024 0.000 0.851 31 R HN -0.344 7.870 8.270 -0.093 0.000 0.432 32 L N -2.677 118.485 121.223 -0.102 0.000 2.211 32 L HA -0.332 4.005 4.340 -0.006 0.000 0.216 32 L C 1.927 178.874 176.870 0.127 0.000 1.092 32 L CA 3.146 57.956 54.840 -0.049 0.000 0.767 32 L CB -0.634 41.338 42.059 -0.146 0.000 0.894 32 L HN 0.240 8.386 8.230 -0.140 0.000 0.437 33 Y N -3.133 117.157 120.300 -0.017 0.000 2.389 33 Y HA -0.067 4.478 4.550 -0.009 0.000 0.292 33 Y C 2.546 178.401 175.900 -0.074 0.000 1.117 33 Y CA 1.072 59.156 58.100 -0.026 0.000 1.195 33 Y CB -0.479 37.969 38.460 -0.019 0.000 1.076 33 Y HN -0.762 7.311 8.280 -0.063 0.168 0.548 34 E N -4.067 116.172 120.200 0.065 0.000 2.502 34 E HA -0.185 4.102 4.350 -0.106 0.000 0.194 34 E C 0.308 176.738 176.600 -0.284 0.000 1.062 34 E CA 1.663 57.994 56.400 -0.115 0.000 0.867 34 E CB -0.439 29.209 29.700 -0.087 0.000 0.888 34 E HN -0.505 7.808 8.360 0.067 0.088 0.510 35 K N -3.687 116.651 120.400 -0.104 0.000 2.399 35 K HA 0.064 4.305 4.320 -0.132 0.000 0.196 35 K C 1.762 178.387 176.600 0.041 0.000 1.117 35 K CA 1.081 57.331 56.287 -0.061 0.000 0.965 35 K CB 0.386 32.875 32.500 -0.019 0.000 0.983 35 K HN -0.026 8.102 8.250 -0.005 0.119 0.531 36 K N 1.106 121.545 120.400 0.065 0.000 2.097 36 K HA -0.192 4.191 4.320 0.105 0.000 0.205 36 K C 1.370 178.036 176.600 0.111 0.000 1.050 36 K CA 2.596 58.945 56.287 0.104 0.000 0.938 36 K CB -0.170 32.405 32.500 0.125 0.000 0.718 36 K HN -0.738 7.556 8.250 0.073 0.000 0.442 37 I N -1.577 119.012 120.570 0.032 0.000 3.102 37 I HA -0.313 3.806 4.170 -0.086 0.000 0.278 37 I C 0.210 176.337 176.117 0.016 0.000 1.316 37 I CA 1.328 62.609 61.300 -0.032 0.000 1.425 37 I CB -1.761 36.185 38.000 -0.090 0.000 1.073 37 I HN -0.866 7.338 8.210 0.011 0.013 0.503 38 F N 0.411 120.340 119.950 -0.035 0.000 2.208 38 F HA -0.040 4.526 4.527 0.065 0.000 0.282 38 F C 1.860 177.688 175.800 0.046 0.000 1.071 38 F CA 2.466 60.477 58.000 0.018 0.000 1.228 38 F CB 1.037 40.035 39.000 -0.004 0.000 1.088 38 F HN -0.670 7.541 8.300 0.211 0.216 0.512 39 E N 0.581 120.992 120.200 0.351 0.000 2.204 39 E HA -0.367 4.114 4.350 0.217 0.000 0.194 39 E C 2.199 178.856 176.600 0.096 0.000 0.989 39 E CA 3.092 59.604 56.400 0.186 0.000 0.824 39 E CB -0.491 29.260 29.700 0.086 0.000 0.756 39 E HN 0.029 8.573 8.360 0.306 0.000 0.477 40 Y N -0.628 119.650 120.300 -0.037 0.000 2.348 40 Y HA -0.436 4.024 4.550 -0.153 -0.002 0.285 40 Y C 0.420 176.185 175.900 -0.225 0.000 1.173 40 Y CA 3.064 61.056 58.100 -0.180 0.000 1.263 40 Y CB 0.232 38.510 38.460 -0.303 0.000 0.974 40 Y HN -0.664 7.718 8.280 0.221 0.030 0.547 41 E N -5.659 114.583 120.200 0.069 0.000 2.714 41 E HA 0.243 4.596 4.350 0.005 0.000 0.219 41 E C -0.567 176.062 176.600 0.049 0.000 0.979 41 E CA -0.220 56.202 56.400 0.037 0.000 1.092 41 E CB 1.676 31.405 29.700 0.049 0.000 1.049 41 E HN -0.441 7.820 8.360 0.116 0.169 0.487 42 T N -0.189 114.412 114.554 0.078 0.000 3.275 42 T HA 0.101 4.496 4.350 0.075 0.000 0.298 42 T C -0.572 174.166 174.700 0.063 0.000 0.988 42 T CA 0.555 62.716 62.100 0.100 0.000 0.936 42 T CB 0.721 69.716 68.868 0.212 0.000 1.159 42 T HN -0.256 7.893 8.240 0.084 0.141 0.519 43 Q N -3.831 115.980 119.800 0.018 0.000 1.478 43 Q HA 0.000 4.338 4.340 -0.004 0.000 0.141 43 Q C -0.879 175.092 176.000 -0.048 0.000 0.650 43 Q CA 0.702 56.502 55.803 -0.005 0.000 0.664 43 Q CB 1.846 30.590 28.738 0.010 0.000 1.095 43 Q HN -0.355 7.912 8.270 -0.005 0.000 0.333 44 R N -0.721 119.729 120.500 -0.084 0.000 2.846 44 R HA 0.446 4.698 4.340 -0.148 0.000 0.263 44 R C -2.017 174.077 176.300 -0.343 0.000 1.080 44 R CA -0.814 55.188 56.100 -0.163 0.000 0.961 44 R CB 3.516 33.739 30.300 -0.128 0.000 1.231 44 R HN -0.168 8.066 8.270 -0.061 0.000 0.465 45 R N -4.516 115.661 120.500 -0.539 0.000 3.080 45 R HA 0.075 3.281 4.340 -2.004 -0.067 0.058 45 R C -1.431 174.208 176.300 -1.101 0.000 0.799 45 R CA 0.339 55.653 56.100 -1.310 0.000 2.610 45 R CB 0.821 30.544 30.300 -0.961 0.000 1.404 45 R HN 0.221 8.257 8.270 -0.390 0.000 0.489 46 R N -2.018 118.195 120.500 -0.478 0.000 4.142 46 R HA 0.144 4.385 4.340 -0.165 0.000 0.135 46 R C -0.663 175.563 176.300 -0.123 0.000 0.823 46 R CA 0.164 56.136 56.100 -0.212 0.000 0.963 46 R CB 1.126 31.367 30.300 -0.099 0.000 1.474 46 R HN -0.455 7.590 8.270 -0.375 0.000 0.460 47 L N -1.744 119.418 121.223 -0.102 0.000 3.829 47 L HA -0.286 4.024 4.340 -0.052 0.000 0.440 47 L C -1.600 175.246 176.870 -0.040 0.000 1.192 47 L CA 0.143 54.944 54.840 -0.065 0.000 0.848 47 L CB -2.307 39.709 42.059 -0.072 0.000 1.744 47 L HN -0.204 7.958 8.230 -0.112 0.000 0.920 48 S N -1.742 113.941 115.700 -0.027 0.000 2.555 48 S HA -0.111 4.354 4.470 -0.008 0.000 0.264 48 S C -1.117 173.477 174.600 -0.010 0.000 1.378 48 S CA -0.497 57.697 58.200 -0.010 0.000 0.996 48 S CB 0.166 63.367 63.200 0.001 0.000 0.869 48 S HN -0.414 7.867 8.310 -0.028 0.012 0.546 49 P HA 0.299 4.715 4.420 -0.007 0.000 0.284 49 P C -1.696 175.602 177.300 -0.003 0.000 1.343 49 P CA -1.607 61.490 63.100 -0.004 0.000 0.826 49 P CB -0.263 31.436 31.700 -0.002 0.000 0.956 50 P HA 0.017 4.436 4.420 -0.001 0.000 0.217 50 P C -0.374 176.925 177.300 -0.002 0.000 1.154 50 P CA 1.371 64.469 63.100 -0.002 0.000 0.841 50 P CB 0.544 32.242 31.700 -0.004 0.000 0.790 51 S N -2.468 113.230 115.700 -0.002 0.000 2.998 51 S HA 0.089 4.558 4.470 -0.001 0.000 0.208 51 S C 0.991 175.591 174.600 -0.001 0.000 0.876 51 S CA 0.446 58.645 58.200 -0.002 0.000 0.836 51 S CB 0.779 63.977 63.200 -0.002 0.000 0.817 51 S HN -0.259 8.049 8.310 -0.003 0.000 0.631 52 S N -0.656 115.042 115.700 -0.002 0.000 4.207 52 S HA 0.288 4.758 4.470 -0.001 0.000 0.177 52 S C -1.315 173.284 174.600 -0.002 0.000 0.981 52 S CA 0.422 58.621 58.200 -0.002 0.000 1.097 52 S CB 0.569 63.768 63.200 -0.002 0.000 1.525 52 S HN -0.295 8.013 8.310 -0.003 0.000 0.686 53 S N 0.000 115.698 115.700 -0.003 0.000 0.000 53 S HA 0.000 4.467 4.470 -0.005 0.000 0.000 53 S CA 0.000 58.197 58.200 -0.004 0.000 0.000 53 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 53 S HN 0.000 8.308 8.310 -0.003 0.000 0.000