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 1gmg_1_B DATA FIRST_RESID 3 DATA SEQUENCE KQEKTALNMA RFIRSQTLTL LEKLNELDPD EQADICESLH DHADELYRSC DATA SEQUENCE LARF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 0.001 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 Q N 0.503 120.305 119.800 0.002 0.000 2.050 4 Q HA -0.016 4.287 4.340 -0.062 0.000 0.202 4 Q C 2.482 178.485 176.000 0.006 0.000 0.980 4 Q CA 3.780 59.586 55.803 0.004 0.000 0.840 4 Q CB -1.508 27.232 28.738 0.005 0.000 0.898 4 Q HN 1.305 nan 8.270 nan 0.000 0.424 5 E N 1.210 121.414 120.200 0.007 0.000 2.051 5 E HA -0.204 4.109 4.350 -0.062 0.000 0.192 5 E C 2.066 178.672 176.600 0.009 0.000 0.991 5 E CA 1.629 58.034 56.400 0.009 0.000 0.799 5 E CB -0.567 29.138 29.700 0.008 0.000 0.748 5 E HN 0.731 nan 8.360 nan 0.000 0.449 6 K N -0.502 119.902 120.400 0.007 0.000 2.034 6 K HA -0.179 4.104 4.320 -0.062 0.000 0.214 6 K C 2.569 179.173 176.600 0.007 0.000 1.051 6 K CA 2.058 58.349 56.287 0.007 0.000 0.931 6 K CB -0.545 31.957 32.500 0.004 0.000 0.715 6 K HN 0.444 nan 8.250 nan 0.000 0.446 7 T N 0.502 115.059 114.554 0.004 0.000 2.674 7 T HA -0.141 4.172 4.350 -0.062 0.000 0.265 7 T C 1.805 176.511 174.700 0.010 0.000 1.039 7 T CA 1.430 63.531 62.100 0.001 0.000 1.150 7 T CB -0.308 68.559 68.868 -0.003 0.000 0.864 7 T HN 0.421 nan 8.240 nan 0.000 0.427 8 A N 0.898 123.727 122.820 0.014 0.000 1.917 8 A HA -0.099 4.184 4.320 -0.062 0.000 0.219 8 A C 2.593 180.195 177.584 0.030 0.000 1.182 8 A CA 1.588 53.639 52.037 0.022 0.000 0.633 8 A CB -1.258 17.754 19.000 0.019 0.000 0.819 8 A HN 0.380 nan 8.150 nan 0.000 0.448 9 L N 1.008 122.246 121.223 0.025 0.000 2.017 9 L HA -0.171 4.132 4.340 -0.062 0.000 0.208 9 L C 2.630 179.525 176.870 0.042 0.000 1.073 9 L CA 2.443 57.301 54.840 0.030 0.000 0.745 9 L CB -1.662 40.410 42.059 0.022 0.000 0.894 9 L HN 0.859 nan 8.230 nan 0.000 0.432 10 N N -1.068 117.654 118.700 0.036 0.000 2.104 10 N HA -0.219 4.484 4.740 -0.062 0.000 0.190 10 N C 1.867 177.426 175.510 0.082 0.000 1.024 10 N CA 1.934 55.011 53.050 0.046 0.000 0.853 10 N CB -0.138 38.359 38.487 0.015 0.000 1.008 10 N HN 0.340 nan 8.380 nan 0.000 0.424 11 M N 0.915 120.557 119.600 0.069 0.000 2.132 11 M HA -0.002 4.441 4.480 -0.062 0.000 0.263 11 M C 2.382 178.778 176.300 0.160 0.000 1.065 11 M CA 0.950 56.318 55.300 0.113 0.000 1.122 11 M CB -1.467 31.173 32.600 0.067 0.000 1.365 11 M HN 0.192 nan 8.290 nan 0.000 0.411 12 A N -0.084 122.795 122.820 0.098 0.000 1.877 12 A HA -0.208 4.075 4.320 -0.062 0.000 0.216 12 A C 2.359 179.988 177.584 0.075 0.000 1.186 12 A CA 2.000 54.082 52.037 0.075 0.000 0.620 12 A CB -0.731 18.297 19.000 0.047 0.000 0.822 12 A HN 0.469 nan 8.150 nan 0.000 0.443 13 R N -1.604 118.946 120.500 0.084 0.000 2.073 13 R HA -0.167 4.136 4.340 -0.062 0.000 0.234 13 R C 1.996 178.350 176.300 0.091 0.000 1.134 13 R CA 1.961 58.104 56.100 0.073 0.000 0.952 13 R CB -0.505 29.839 30.300 0.074 0.000 0.850 13 R HN 0.521 nan 8.270 nan 0.000 0.433 14 F N 1.105 121.058 119.950 0.004 0.000 2.095 14 F HA -0.211 4.317 4.527 0.003 0.000 0.298 14 F C 1.862 177.665 175.800 0.005 0.000 1.104 14 F CA 1.406 59.409 58.000 0.004 0.000 1.232 14 F CB -0.169 38.834 39.000 0.004 0.000 0.987 14 F HN -0.020 nan 8.300 nan 0.000 0.475 15 I N 0.523 121.083 120.570 -0.017 0.000 2.179 15 I HA -0.259 3.874 4.170 -0.062 0.000 0.242 15 I C 2.612 178.639 176.117 -0.149 0.000 1.088 15 I CA 1.401 62.625 61.300 -0.125 0.000 1.357 15 I CB -1.349 36.675 38.000 0.041 0.000 1.051 15 I HN 0.233 nan 8.210 nan 0.000 0.409 16 R N 0.358 120.814 120.500 -0.074 0.000 2.081 16 R HA -0.174 4.129 4.340 -0.062 0.000 0.235 16 R C 2.591 178.834 176.300 -0.096 0.000 1.131 16 R CA 1.861 57.923 56.100 -0.063 0.000 0.960 16 R CB -0.191 30.093 30.300 -0.027 0.000 0.856 16 R HN 0.263 nan 8.270 nan 0.000 0.436 17 S N 0.056 115.683 115.700 -0.122 0.000 2.356 17 S HA -0.161 4.272 4.470 -0.062 0.000 0.223 17 S C 1.837 176.330 174.600 -0.178 0.000 1.032 17 S CA 1.212 59.336 58.200 -0.127 0.000 1.005 17 S CB -0.002 63.133 63.200 -0.108 0.000 0.867 17 S HN 0.272 nan 8.310 nan 0.000 0.449 18 Q N 0.711 120.323 119.800 -0.312 0.000 2.119 18 Q HA -0.008 4.295 4.340 -0.062 0.000 0.201 18 Q C 2.371 178.271 176.000 -0.168 0.000 0.972 18 Q CA 1.787 57.414 55.803 -0.294 0.000 0.847 18 Q CB -1.492 26.955 28.738 -0.485 0.000 0.903 18 Q HN 0.596 nan 8.270 nan 0.000 0.433 19 T N 0.476 114.944 114.554 -0.143 0.000 2.777 19 T HA -0.085 4.228 4.350 -0.062 0.000 0.266 19 T C 2.055 176.718 174.700 -0.063 0.000 1.040 19 T CA 1.133 63.183 62.100 -0.083 0.000 1.141 19 T CB -0.365 68.465 68.868 -0.064 0.000 0.868 19 T HN 0.089 nan 8.240 nan 0.000 0.444 20 L N 1.072 122.256 121.223 -0.066 0.000 2.017 20 L HA -0.114 4.189 4.340 -0.062 0.000 0.208 20 L C 3.089 179.933 176.870 -0.044 0.000 1.073 20 L CA 2.050 56.862 54.840 -0.047 0.000 0.745 20 L CB -1.905 40.128 42.059 -0.044 0.000 0.894 20 L HN 0.533 nan 8.230 nan 0.000 0.432 21 T N -0.340 114.180 114.554 -0.055 0.000 2.788 21 T HA -0.205 4.108 4.350 -0.062 0.000 0.268 21 T C 1.858 176.536 174.700 -0.036 0.000 1.044 21 T CA 1.661 63.734 62.100 -0.044 0.000 1.139 21 T CB -0.370 68.466 68.868 -0.053 0.000 0.867 21 T HN 0.319 nan 8.240 nan 0.000 0.454 22 L N 1.010 122.207 121.223 -0.042 0.000 2.017 22 L HA 0.046 4.349 4.340 -0.062 0.000 0.208 22 L C 2.129 178.987 176.870 -0.020 0.000 1.073 22 L CA 1.606 56.429 54.840 -0.028 0.000 0.745 22 L CB -0.751 41.290 42.059 -0.030 0.000 0.894 22 L HN 0.236 nan 8.230 nan 0.000 0.432 23 L N -0.525 120.684 121.223 -0.023 0.000 2.046 23 L HA -0.219 4.084 4.340 -0.062 0.000 0.208 23 L C 2.608 179.469 176.870 -0.015 0.000 1.077 23 L CA 1.735 56.564 54.840 -0.018 0.000 0.747 23 L CB -0.606 41.441 42.059 -0.020 0.000 0.896 23 L HN 0.458 nan 8.230 nan 0.000 0.432 24 E N 0.439 120.629 120.200 -0.017 0.000 2.110 24 E HA -0.231 4.082 4.350 -0.062 0.000 0.193 24 E C 2.151 178.744 176.600 -0.011 0.000 0.988 24 E CA 1.156 57.547 56.400 -0.014 0.000 0.804 24 E CB 0.193 29.884 29.700 -0.016 0.000 0.745 24 E HN 0.361 nan 8.360 nan 0.000 0.458 25 K N 0.043 120.437 120.400 -0.011 0.000 2.062 25 K HA -0.065 4.218 4.320 -0.062 0.000 0.205 25 K C 2.258 178.855 176.600 -0.005 0.000 1.051 25 K CA 0.837 57.120 56.287 -0.007 0.000 0.941 25 K CB -0.046 32.450 32.500 -0.007 0.000 0.719 25 K HN 0.207 nan 8.250 nan 0.000 0.440 26 L N 1.326 122.545 121.223 -0.005 0.000 2.131 26 L HA -0.173 4.130 4.340 -0.062 0.000 0.210 26 L C 2.215 179.083 176.870 -0.005 0.000 1.092 26 L CA 0.903 55.741 54.840 -0.004 0.000 0.759 26 L CB -0.423 41.633 42.059 -0.004 0.000 0.903 26 L HN 0.337 nan 8.230 nan 0.000 0.435 27 N N 0.288 118.984 118.700 -0.007 0.000 2.519 27 N HA -0.184 4.519 4.740 -0.062 0.000 0.186 27 N C 0.968 176.475 175.510 -0.005 0.000 1.062 27 N CA 0.735 53.781 53.050 -0.007 0.000 0.910 27 N CB 0.242 38.724 38.487 -0.008 0.000 0.958 27 N HN 0.503 nan 8.380 nan 0.000 0.445 28 E N -0.026 120.171 120.200 -0.004 0.000 2.476 28 E HA 0.136 4.449 4.350 -0.062 0.000 0.196 28 E C -0.078 176.521 176.600 -0.002 0.000 1.029 28 E CA 0.006 56.404 56.400 -0.003 0.000 0.896 28 E CB 0.627 30.326 29.700 -0.003 0.000 1.012 28 E HN 0.360 nan 8.360 nan 0.000 0.475 29 L N 0.435 121.656 121.223 -0.002 0.000 2.304 29 L HA 0.414 4.717 4.340 -0.062 0.000 0.268 29 L C -0.020 176.848 176.870 -0.002 0.000 1.010 29 L CA -1.222 53.617 54.840 -0.001 0.000 0.813 29 L CB 1.005 43.064 42.059 0.000 0.000 1.315 29 L HN -0.224 nan 8.230 nan 0.000 0.445 30 D N 0.666 121.065 120.400 -0.001 0.000 2.357 30 D HA 0.117 4.720 4.640 -0.062 0.000 0.242 30 D C -1.635 174.663 176.300 -0.003 0.000 1.153 30 D CA -0.827 53.172 54.000 -0.002 0.000 0.918 30 D CB 0.743 41.542 40.800 -0.001 0.000 1.181 30 D HN 0.251 nan 8.370 nan 0.000 0.435 31 P HA -0.174 nan 4.420 nan 0.000 0.216 31 P C 0.441 177.738 177.300 -0.004 0.000 1.153 31 P CA 1.278 64.375 63.100 -0.005 0.000 0.858 31 P CB 0.075 31.771 31.700 -0.006 0.000 0.789 32 D N -0.007 120.391 120.400 -0.003 0.000 2.144 32 D HA -0.193 4.410 4.640 -0.062 0.000 0.199 32 D C 1.620 177.920 176.300 -0.001 0.000 0.984 32 D CA 1.266 55.264 54.000 -0.002 0.000 0.834 32 D CB -1.197 39.602 40.800 -0.002 0.000 0.955 32 D HN 0.347 nan 8.370 nan 0.000 0.465 33 E N 0.563 120.763 120.200 0.000 0.000 2.072 33 E HA -0.162 4.151 4.350 -0.062 0.000 0.190 33 E C 2.204 178.806 176.600 0.003 0.000 0.982 33 E CA 0.728 57.130 56.400 0.003 0.000 0.803 33 E CB -0.356 29.346 29.700 0.003 0.000 0.755 33 E HN 0.378 nan 8.360 nan 0.000 0.453 34 Q N 0.947 120.747 119.800 0.000 0.000 2.096 34 Q HA -0.157 4.146 4.340 -0.062 0.000 0.204 34 Q C 2.334 178.333 176.000 -0.001 0.000 0.982 34 Q CA 1.517 57.320 55.803 -0.000 0.000 0.850 34 Q CB -0.285 28.451 28.738 -0.004 0.000 0.901 34 Q HN 0.296 nan 8.270 nan 0.000 0.422 35 A N 1.350 124.168 122.820 -0.004 0.000 1.858 35 A HA -0.257 4.027 4.320 -0.062 0.000 0.216 35 A C 1.618 179.200 177.584 -0.003 0.000 1.190 35 A CA 1.984 54.017 52.037 -0.007 0.000 0.617 35 A CB -0.660 18.336 19.000 -0.008 0.000 0.827 35 A HN 0.253 nan 8.150 nan 0.000 0.443 36 D N -0.229 120.172 120.400 0.000 0.000 2.104 36 D HA -0.121 4.483 4.640 -0.062 0.000 0.194 36 D C 1.753 178.058 176.300 0.008 0.000 0.994 36 D CA 1.290 55.292 54.000 0.003 0.000 0.830 36 D CB -0.286 40.517 40.800 0.005 0.000 0.959 36 D HN 0.496 nan 8.370 nan 0.000 0.452 37 I N -0.057 120.521 120.570 0.013 0.000 2.286 37 I HA -0.285 3.848 4.170 -0.062 0.000 0.248 37 I C 2.255 178.388 176.117 0.027 0.000 1.115 37 I CA 0.616 61.930 61.300 0.023 0.000 1.392 37 I CB -0.056 37.957 38.000 0.022 0.000 1.065 37 I HN 0.131 nan 8.210 nan 0.000 0.418 38 C N 0.129 119.440 119.300 0.018 0.000 2.440 38 C HA -0.123 4.300 4.460 -0.062 0.000 0.278 38 C C 2.777 177.788 174.990 0.036 0.000 1.295 38 C CA 0.754 59.785 59.018 0.023 0.000 1.738 38 C CB -0.762 26.979 27.740 0.001 0.000 1.987 38 C HN 0.476 nan 8.230 nan 0.000 0.492 39 E N 1.002 121.213 120.200 0.018 0.000 2.077 39 E HA -0.155 4.158 4.350 -0.062 0.000 0.193 39 E C 2.354 178.959 176.600 0.007 0.000 0.989 39 E CA 1.598 58.011 56.400 0.021 0.000 0.800 39 E CB -0.357 29.344 29.700 0.001 0.000 0.746 39 E HN 0.503 nan 8.360 nan 0.000 0.452 40 S N -0.876 114.811 115.700 -0.021 0.000 2.383 40 S HA -0.041 4.392 4.470 -0.062 0.000 0.227 40 S C 1.919 176.471 174.600 -0.080 0.000 1.026 40 S CA 0.854 58.995 58.200 -0.099 0.000 0.981 40 S CB -0.257 62.927 63.200 -0.027 0.000 0.818 40 S HN 0.321 nan 8.310 nan 0.000 0.472 41 L N 0.585 121.838 121.223 0.051 0.000 2.056 41 L HA -0.100 4.203 4.340 -0.062 0.000 0.207 41 L C 2.707 179.635 176.870 0.097 0.000 1.078 41 L CA 1.731 56.637 54.840 0.110 0.000 0.749 41 L CB -0.652 41.462 42.059 0.092 0.000 0.901 41 L HN 0.540 nan 8.230 nan 0.000 0.433 42 H N -0.266 118.799 119.070 -0.010 0.000 2.395 42 H HA -0.185 4.333 4.556 -0.064 0.000 0.299 42 H C 1.586 176.902 175.328 -0.020 0.000 1.070 42 H CA 1.909 57.950 56.048 -0.012 0.000 1.356 42 H CB 0.334 30.083 29.762 -0.022 0.000 1.401 42 H HN 0.351 nan 8.280 nan 0.000 0.524 43 D N -0.907 119.430 120.400 -0.104 0.000 2.117 43 D HA -0.117 4.486 4.640 -0.062 0.000 0.197 43 D C 1.983 178.191 176.300 -0.154 0.000 0.987 43 D CA 1.224 55.118 54.000 -0.176 0.000 0.829 43 D CB 0.034 40.706 40.800 -0.213 0.000 0.961 43 D HN 0.536 nan 8.370 nan 0.000 0.460 44 H N -0.865 118.184 119.070 -0.034 0.000 2.395 44 H HA 0.098 4.618 4.556 -0.060 0.000 0.299 44 H C 2.033 177.343 175.328 -0.030 0.000 1.070 44 H CA 0.821 56.858 56.048 -0.019 0.000 1.356 44 H CB 0.123 29.885 29.762 0.000 0.000 1.401 44 H HN 0.112 nan 8.280 nan 0.000 0.524 45 A N 0.855 123.708 122.820 0.054 0.000 1.933 45 A HA -0.200 4.083 4.320 -0.062 0.000 0.218 45 A C 1.729 179.303 177.584 -0.017 0.000 1.175 45 A CA 1.946 53.987 52.037 0.006 0.000 0.628 45 A CB -0.210 18.767 19.000 -0.038 0.000 0.814 45 A HN 0.309 nan 8.150 nan 0.000 0.444 46 D N -0.717 119.616 120.400 -0.112 0.000 2.117 46 D HA -0.050 4.553 4.640 -0.062 0.000 0.198 46 D C 2.147 178.481 176.300 0.056 0.000 0.982 46 D CA 1.294 55.265 54.000 -0.049 0.000 0.828 46 D CB -0.321 40.393 40.800 -0.144 0.000 0.967 46 D HN 0.401 nan 8.370 nan 0.000 0.464 47 E N 0.164 120.388 120.200 0.040 0.000 2.077 47 E HA -0.089 4.224 4.350 -0.062 0.000 0.193 47 E C 2.253 178.890 176.600 0.062 0.000 0.989 47 E CA 0.240 56.673 56.400 0.055 0.000 0.800 47 E CB -0.517 29.232 29.700 0.082 0.000 0.746 47 E HN 0.360 nan 8.360 nan 0.000 0.452 48 L N -0.708 120.564 121.223 0.082 0.000 2.017 48 L HA -0.155 4.148 4.340 -0.062 0.000 0.208 48 L C 2.458 179.392 176.870 0.107 0.000 1.073 48 L CA 2.001 56.889 54.840 0.080 0.000 0.745 48 L CB -0.362 41.747 42.059 0.084 0.000 0.894 48 L HN 0.365 nan 8.230 nan 0.000 0.432 49 Y N 0.836 121.132 120.300 -0.007 0.000 2.128 49 Y HA -0.291 4.221 4.550 -0.063 0.000 0.284 49 Y C 2.706 178.602 175.900 -0.005 0.000 1.154 49 Y CA 1.700 59.796 58.100 -0.007 0.000 1.149 49 Y CB -0.295 38.156 38.460 -0.017 0.000 0.976 49 Y HN 0.076 nan 8.280 nan 0.000 0.505 50 R N -0.855 119.599 120.500 -0.077 0.000 2.096 50 R HA -0.136 4.167 4.340 -0.062 0.000 0.235 50 R C 2.520 178.741 176.300 -0.131 0.000 1.127 50 R CA 1.388 57.391 56.100 -0.161 0.000 0.968 50 R CB -0.439 29.829 30.300 -0.054 0.000 0.861 50 R HN 0.247 nan 8.270 nan 0.000 0.440 51 S N 0.136 115.798 115.700 -0.064 0.000 2.368 51 S HA -0.148 4.285 4.470 -0.062 0.000 0.225 51 S C 2.111 176.674 174.600 -0.062 0.000 1.030 51 S CA 1.149 59.322 58.200 -0.046 0.000 0.999 51 S CB -0.150 63.042 63.200 -0.013 0.000 0.844 51 S HN 0.449 nan 8.310 nan 0.000 0.459 52 C N 1.228 120.487 119.300 -0.068 0.000 2.425 52 C HA 0.025 4.448 4.460 -0.062 0.000 0.277 52 C C 2.465 177.388 174.990 -0.112 0.000 1.280 52 C CA 0.345 59.326 59.018 -0.062 0.000 1.744 52 C CB -1.516 26.216 27.740 -0.014 0.000 1.989 52 C HN 0.516 nan 8.230 nan 0.000 0.491 53 L N 1.065 122.158 121.223 -0.216 0.000 2.046 53 L HA -0.179 4.124 4.340 -0.062 0.000 0.208 53 L C 2.875 179.670 176.870 -0.126 0.000 1.077 53 L CA 1.584 56.291 54.840 -0.221 0.000 0.747 53 L CB -0.635 41.218 42.059 -0.344 0.000 0.896 53 L HN 0.354 nan 8.230 nan 0.000 0.432 54 A N -0.052 122.705 122.820 -0.105 0.000 1.908 54 A HA -0.195 4.088 4.320 -0.062 0.000 0.218 54 A C 2.418 179.972 177.584 -0.050 0.000 1.181 54 A CA 1.825 53.822 52.037 -0.067 0.000 0.627 54 A CB -0.497 18.471 19.000 -0.054 0.000 0.818 54 A HN 0.361 nan 8.150 nan 0.000 0.445 55 R N -3.221 117.250 120.500 -0.048 0.000 2.276 55 R HA 0.292 4.595 4.340 -0.062 0.000 0.203 55 R C 0.687 176.968 176.300 -0.031 0.000 1.017 55 R CA 0.200 56.281 56.100 -0.033 0.000 1.010 55 R CB -2.242 28.042 30.300 -0.026 0.000 0.900 55 R HN 0.781 nan 8.270 nan 0.000 0.469 56 F N 0.000 119.924 119.950 -0.043 0.000 2.286 56 F HA 0.000 4.490 4.527 -0.062 0.000 0.279 56 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 56 F CB 0.000 38.983 39.000 -0.027 0.000 1.145 56 F HN 0.000 nan 8.300 nan 0.000 0.574