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 1fe6_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSIINETADD IVYRLTVIID DRYESLKNLI TLRADRLEMI INDNVSTILA DATA SEQUENCE SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 1.065 116.762 115.700 -0.005 0.000 2.607 2 S HA 0.639 5.109 4.470 0.000 0.000 0.273 2 S C 1.079 175.677 174.600 -0.003 0.000 1.148 2 S CA -0.904 57.294 58.200 -0.003 0.000 0.833 2 S CB 1.363 64.562 63.200 -0.002 0.000 1.130 2 S HN 0.295 nan 8.310 nan 0.000 0.470 3 I N 0.584 121.153 120.570 -0.002 0.000 2.208 3 I HA -0.127 4.043 4.170 0.000 0.000 0.245 3 I C 2.324 178.442 176.117 0.001 0.000 1.097 3 I CA 1.325 62.624 61.300 -0.001 0.000 1.363 3 I CB -0.364 37.636 38.000 -0.000 0.000 1.051 3 I HN 0.675 nan 8.210 nan 0.000 0.413 4 I N 1.264 121.835 120.570 0.001 0.000 2.226 4 I HA -0.294 3.877 4.170 0.000 0.000 0.245 4 I C 2.017 178.136 176.117 0.004 0.000 1.100 4 I CA 1.909 63.211 61.300 0.003 0.000 1.374 4 I CB -0.599 37.403 38.000 0.003 0.000 1.057 4 I HN 0.208 nan 8.210 nan 0.000 0.413 5 N N -0.079 118.623 118.700 0.002 0.000 2.188 5 N HA -0.166 4.574 4.740 0.000 0.000 0.184 5 N C 1.611 177.123 175.510 0.003 0.000 1.018 5 N CA 1.217 54.268 53.050 0.003 0.000 0.858 5 N CB -0.108 38.379 38.487 0.000 0.000 0.989 5 N HN 0.495 nan 8.380 nan 0.000 0.426 6 E N 0.145 120.345 120.200 -0.000 0.000 2.150 6 E HA -0.098 4.253 4.350 0.000 0.000 0.193 6 E C 1.663 178.266 176.600 0.005 0.000 0.985 6 E CA 0.999 57.397 56.400 -0.003 0.000 0.814 6 E CB 0.006 29.702 29.700 -0.007 0.000 0.752 6 E HN 0.330 nan 8.360 nan 0.000 0.466 7 T N 0.983 115.542 114.554 0.008 0.000 2.777 7 T HA -0.114 4.236 4.350 0.000 0.000 0.266 7 T C 2.046 176.758 174.700 0.021 0.000 1.040 7 T CA 1.160 63.268 62.100 0.014 0.000 1.141 7 T CB -0.179 68.695 68.868 0.011 0.000 0.868 7 T HN 0.233 nan 8.240 nan 0.000 0.444 8 A N 2.100 124.931 122.820 0.017 0.000 1.877 8 A HA -0.164 4.156 4.320 0.000 0.000 0.216 8 A C 2.108 179.712 177.584 0.032 0.000 1.186 8 A CA 1.806 53.856 52.037 0.021 0.000 0.620 8 A CB -0.743 18.266 19.000 0.015 0.000 0.822 8 A HN 0.334 nan 8.150 nan 0.000 0.443 9 D N -0.285 120.132 120.400 0.030 0.000 2.149 9 D HA -0.150 4.491 4.640 0.000 0.000 0.198 9 D C 1.617 177.964 176.300 0.079 0.000 0.990 9 D CA 1.664 55.690 54.000 0.043 0.000 0.839 9 D CB -0.429 40.380 40.800 0.015 0.000 0.948 9 D HN 0.586 nan 8.370 nan 0.000 0.460 10 D N 0.158 120.595 120.400 0.062 0.000 2.084 10 D HA -0.103 4.537 4.640 0.000 0.000 0.194 10 D C 2.155 178.525 176.300 0.116 0.000 0.990 10 D CA 0.798 54.853 54.000 0.093 0.000 0.826 10 D CB -0.184 40.648 40.800 0.054 0.000 0.971 10 D HN 0.145 nan 8.370 nan 0.000 0.453 11 I N -0.209 120.403 120.570 0.070 0.000 2.163 11 I HA -0.246 3.925 4.170 0.000 0.000 0.243 11 I C 2.445 178.592 176.117 0.050 0.000 1.085 11 I CA 0.649 61.980 61.300 0.051 0.000 1.347 11 I CB -0.231 37.788 38.000 0.031 0.000 1.044 11 I HN 0.018 nan 8.210 nan 0.000 0.408 12 V N 0.184 120.133 119.914 0.059 0.000 2.343 12 V HA -0.324 3.796 4.120 0.000 0.000 0.247 12 V C 2.286 178.418 176.094 0.063 0.000 1.051 12 V CA 2.037 64.367 62.300 0.050 0.000 1.036 12 V CB -0.831 31.023 31.823 0.053 0.000 0.654 12 V HN 0.414 nan 8.190 nan 0.000 0.451 13 Y N 1.252 121.551 120.300 -0.002 0.000 2.114 13 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 13 Y C 2.757 178.658 175.900 0.001 0.000 1.143 13 Y CA 1.807 59.906 58.100 -0.001 0.000 1.135 13 Y CB -0.297 38.163 38.460 -0.000 0.000 0.980 13 Y HN 0.050 nan 8.280 nan 0.000 0.499 14 R N -0.136 120.338 120.500 -0.043 0.000 2.081 14 R HA -0.163 4.177 4.340 0.000 0.000 0.235 14 R C 2.307 178.521 176.300 -0.142 0.000 1.131 14 R CA 1.850 57.877 56.100 -0.121 0.000 0.960 14 R CB -0.575 29.739 30.300 0.023 0.000 0.856 14 R HN 0.401 nan 8.270 nan 0.000 0.436 15 L N -0.224 120.950 121.223 -0.082 0.000 2.217 15 L HA -0.103 4.238 4.340 0.000 0.000 0.211 15 L C 2.204 179.018 176.870 -0.093 0.000 1.107 15 L CA 1.019 55.819 54.840 -0.067 0.000 0.783 15 L CB -0.320 41.720 42.059 -0.032 0.000 0.919 15 L HN 0.203 nan 8.230 nan 0.000 0.442 16 T N -0.704 113.772 114.554 -0.130 0.000 2.821 16 T HA -0.135 4.215 4.350 0.000 0.000 0.267 16 T C 2.009 176.611 174.700 -0.164 0.000 1.046 16 T CA 1.087 63.109 62.100 -0.130 0.000 1.139 16 T CB -0.069 68.725 68.868 -0.124 0.000 0.871 16 T HN 0.052 nan 8.240 nan 0.000 0.454 17 V N 1.826 121.577 119.914 -0.271 0.000 2.295 17 V HA -0.137 3.983 4.120 0.000 0.000 0.246 17 V C 2.471 178.497 176.094 -0.114 0.000 1.049 17 V CA 1.211 63.370 62.300 -0.235 0.000 1.024 17 V CB -0.523 31.102 31.823 -0.330 0.000 0.648 17 V HN 0.429 nan 8.190 nan 0.000 0.447 18 I N -0.246 120.266 120.570 -0.097 0.000 2.179 18 I HA -0.220 3.950 4.170 0.000 0.000 0.242 18 I C 2.378 178.482 176.117 -0.021 0.000 1.088 18 I CA 1.923 63.194 61.300 -0.048 0.000 1.357 18 I CB -0.934 37.042 38.000 -0.040 0.000 1.051 18 I HN 0.260 nan 8.210 nan 0.000 0.409 19 I N 0.778 121.332 120.570 -0.026 0.000 2.208 19 I HA -0.316 3.854 4.170 0.000 0.000 0.245 19 I C 2.169 178.312 176.117 0.044 0.000 1.097 19 I CA 1.444 62.745 61.300 0.001 0.000 1.363 19 I CB -0.453 37.533 38.000 -0.023 0.000 1.051 19 I HN 0.187 nan 8.210 nan 0.000 0.413 20 D N 0.827 121.240 120.400 0.021 0.000 2.117 20 D HA -0.175 4.465 4.640 0.000 0.000 0.197 20 D C 1.812 178.186 176.300 0.123 0.000 0.987 20 D CA 1.254 55.303 54.000 0.082 0.000 0.829 20 D CB -0.360 40.454 40.800 0.022 0.000 0.961 20 D HN 0.272 nan 8.370 nan 0.000 0.460 21 D N 0.143 120.572 120.400 0.048 0.000 2.097 21 D HA -0.103 4.538 4.640 0.000 0.000 0.195 21 D C 2.167 178.484 176.300 0.028 0.000 0.989 21 D CA 0.754 54.771 54.000 0.028 0.000 0.827 21 D CB -0.014 40.787 40.800 0.001 0.000 0.966 21 D HN 0.079 nan 8.370 nan 0.000 0.456 22 R N 0.007 120.530 120.500 0.038 0.000 2.092 22 R HA -0.129 4.211 4.340 0.000 0.000 0.231 22 R C 2.306 178.631 176.300 0.042 0.000 1.119 22 R CA 0.557 56.675 56.100 0.029 0.000 0.970 22 R CB -1.199 29.120 30.300 0.032 0.000 0.864 22 R HN 0.397 nan 8.270 nan 0.000 0.440 23 Y N 2.632 122.921 120.300 -0.018 0.000 2.114 23 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 23 Y C 2.060 177.953 175.900 -0.012 0.000 1.143 23 Y CA 1.571 59.662 58.100 -0.015 0.000 1.135 23 Y CB -0.131 38.319 38.460 -0.016 0.000 0.980 23 Y HN -0.051 nan 8.280 nan 0.000 0.499 24 E N 0.030 120.086 120.200 -0.239 0.000 2.110 24 E HA -0.168 4.182 4.350 0.000 0.000 0.193 24 E C 2.381 178.840 176.600 -0.235 0.000 0.988 24 E CA 1.401 57.615 56.400 -0.309 0.000 0.804 24 E CB -0.412 29.245 29.700 -0.071 0.000 0.745 24 E HN 0.498 nan 8.360 nan 0.000 0.458 25 S N 0.988 116.605 115.700 -0.138 0.000 2.368 25 S HA -0.066 4.404 4.470 0.000 0.000 0.225 25 S C 2.163 176.693 174.600 -0.117 0.000 1.030 25 S CA 0.704 58.845 58.200 -0.098 0.000 0.999 25 S CB -0.180 62.987 63.200 -0.054 0.000 0.844 25 S HN 0.181 nan 8.310 nan 0.000 0.459 26 L N 1.289 122.431 121.223 -0.135 0.000 2.056 26 L HA -0.091 4.249 4.340 0.000 0.000 0.207 26 L C 2.576 179.348 176.870 -0.164 0.000 1.078 26 L CA 1.188 55.958 54.840 -0.117 0.000 0.749 26 L CB -0.437 41.576 42.059 -0.076 0.000 0.901 26 L HN 0.280 nan 8.230 nan 0.000 0.433 27 K N 0.339 120.555 120.400 -0.305 0.000 2.032 27 K HA -0.202 4.118 4.320 0.000 0.000 0.209 27 K C 1.918 178.413 176.600 -0.174 0.000 1.048 27 K CA 1.699 57.804 56.287 -0.303 0.000 0.927 27 K CB 0.006 32.180 32.500 -0.543 0.000 0.712 27 K HN 0.290 nan 8.250 nan 0.000 0.441 28 N N 1.163 119.766 118.700 -0.161 0.000 2.166 28 N HA -0.171 4.569 4.740 0.000 0.000 0.186 28 N C 1.773 177.240 175.510 -0.072 0.000 1.019 28 N CA 0.887 53.878 53.050 -0.099 0.000 0.856 28 N CB -0.338 38.098 38.487 -0.084 0.000 0.993 28 N HN 0.170 nan 8.380 nan 0.000 0.426 29 L N 1.316 122.495 121.223 -0.072 0.000 2.056 29 L HA 0.033 4.373 4.340 0.000 0.000 0.207 29 L C 1.987 178.831 176.870 -0.043 0.000 1.078 29 L CA 1.198 56.008 54.840 -0.050 0.000 0.749 29 L CB -0.503 41.528 42.059 -0.046 0.000 0.901 29 L HN 0.058 nan 8.230 nan 0.000 0.433 30 I N -1.011 119.529 120.570 -0.051 0.000 2.226 30 I HA -0.310 3.860 4.170 0.000 0.000 0.245 30 I C 2.207 178.304 176.117 -0.033 0.000 1.100 30 I CA 1.722 62.999 61.300 -0.038 0.000 1.374 30 I CB -0.660 37.317 38.000 -0.039 0.000 1.057 30 I HN 0.278 nan 8.210 nan 0.000 0.413 31 T N 1.176 115.705 114.554 -0.041 0.000 2.746 31 T HA -0.181 4.169 4.350 0.000 0.000 0.267 31 T C 1.843 176.527 174.700 -0.026 0.000 1.039 31 T CA 1.380 63.461 62.100 -0.032 0.000 1.142 31 T CB -0.328 68.517 68.868 -0.038 0.000 0.866 31 T HN 0.197 nan 8.240 nan 0.000 0.444 32 L N 1.277 122.482 121.223 -0.029 0.000 2.017 32 L HA -0.037 4.303 4.340 0.000 0.000 0.208 32 L C 2.370 179.229 176.870 -0.018 0.000 1.073 32 L CA 1.752 56.579 54.840 -0.023 0.000 0.745 32 L CB -0.391 41.654 42.059 -0.025 0.000 0.894 32 L HN -0.049 nan 8.230 nan 0.000 0.432 33 R N 0.170 120.658 120.500 -0.019 0.000 2.092 33 R HA 0.042 4.382 4.340 0.000 0.000 0.231 33 R C 2.234 178.526 176.300 -0.012 0.000 1.119 33 R CA 1.270 57.361 56.100 -0.015 0.000 0.970 33 R CB -1.530 28.761 30.300 -0.015 0.000 0.864 33 R HN 0.546 nan 8.270 nan 0.000 0.440 34 A N 1.433 124.245 122.820 -0.013 0.000 1.898 34 A HA -0.143 4.178 4.320 0.000 0.000 0.216 34 A C 1.635 179.214 177.584 -0.009 0.000 1.181 34 A CA 1.608 53.639 52.037 -0.010 0.000 0.620 34 A CB -0.307 18.687 19.000 -0.010 0.000 0.819 34 A HN 0.135 nan 8.150 nan 0.000 0.442 35 D N -0.376 120.018 120.400 -0.010 0.000 2.117 35 D HA -0.120 4.520 4.640 0.000 0.000 0.197 35 D C 2.186 178.481 176.300 -0.008 0.000 0.987 35 D CA 1.088 55.083 54.000 -0.009 0.000 0.829 35 D CB -0.322 40.472 40.800 -0.010 0.000 0.961 35 D HN 0.421 nan 8.370 nan 0.000 0.460 36 R N 0.001 120.496 120.500 -0.009 0.000 2.081 36 R HA -0.028 4.312 4.340 0.000 0.000 0.235 36 R C 2.539 178.835 176.300 -0.006 0.000 1.131 36 R CA 0.602 56.698 56.100 -0.007 0.000 0.960 36 R CB -0.342 29.953 30.300 -0.008 0.000 0.856 36 R HN 0.219 nan 8.270 nan 0.000 0.436 37 L N 0.616 121.836 121.223 -0.006 0.000 2.046 37 L HA -0.184 4.156 4.340 0.000 0.000 0.208 37 L C 2.265 179.132 176.870 -0.004 0.000 1.077 37 L CA 1.422 56.258 54.840 -0.005 0.000 0.747 37 L CB -0.342 41.714 42.059 -0.005 0.000 0.896 37 L HN 0.251 nan 8.230 nan 0.000 0.432 38 E N -0.296 119.902 120.200 -0.004 0.000 2.077 38 E HA -0.236 4.115 4.350 0.000 0.000 0.193 38 E C 2.312 178.910 176.600 -0.003 0.000 0.989 38 E CA 1.299 57.697 56.400 -0.004 0.000 0.800 38 E CB -0.120 29.578 29.700 -0.004 0.000 0.746 38 E HN 0.492 nan 8.360 nan 0.000 0.452 39 M N 0.298 119.895 119.600 -0.004 0.000 2.117 39 M HA -0.161 4.320 4.480 0.000 0.000 0.262 39 M C 2.380 178.678 176.300 -0.003 0.000 1.065 39 M CA 1.390 56.688 55.300 -0.004 0.000 1.114 39 M CB -0.321 32.277 32.600 -0.004 0.000 1.361 39 M HN 0.123 nan 8.290 nan 0.000 0.408 40 I N 0.183 120.751 120.570 -0.004 0.000 2.252 40 I HA -0.284 3.887 4.170 0.000 0.000 0.245 40 I C 2.275 178.390 176.117 -0.003 0.000 1.102 40 I CA 1.252 62.550 61.300 -0.003 0.000 1.385 40 I CB -0.285 37.713 38.000 -0.004 0.000 1.064 40 I HN 0.250 nan 8.210 nan 0.000 0.414 41 I N 0.746 121.314 120.570 -0.003 0.000 2.202 41 I HA -0.301 3.869 4.170 0.000 0.000 0.242 41 I C 2.101 178.217 176.117 -0.002 0.000 1.091 41 I CA 1.756 63.055 61.300 -0.002 0.000 1.368 41 I CB -0.585 37.414 38.000 -0.002 0.000 1.058 41 I HN 0.307 nan 8.210 nan 0.000 0.410 42 N N 0.675 119.374 118.700 -0.002 0.000 2.043 42 N HA -0.222 4.518 4.740 0.000 0.000 0.193 42 N C 1.403 176.912 175.510 -0.002 0.000 1.037 42 N CA 1.577 54.626 53.050 -0.002 0.000 0.851 42 N CB -0.134 38.352 38.487 -0.002 0.000 1.027 42 N HN 0.266 nan 8.380 nan 0.000 0.422 43 D N 0.688 121.087 120.400 -0.002 0.000 2.092 43 D HA -0.117 4.524 4.640 0.000 0.000 0.193 43 D C 1.646 177.945 176.300 -0.002 0.000 0.994 43 D CA 1.010 55.009 54.000 -0.002 0.000 0.828 43 D CB -0.434 40.365 40.800 -0.002 0.000 0.963 43 D HN 0.194 nan 8.370 nan 0.000 0.450 44 N N 0.013 118.712 118.700 -0.002 0.000 2.120 44 N HA -0.107 4.633 4.740 0.000 0.000 0.188 44 N C 1.985 177.494 175.510 -0.001 0.000 1.024 44 N CA 0.505 53.554 53.050 -0.002 0.000 0.852 44 N CB -0.412 38.074 38.487 -0.002 0.000 1.003 44 N HN 0.096 nan 8.380 nan 0.000 0.424 45 V N 0.559 120.472 119.914 -0.001 0.000 2.358 45 V HA -0.163 3.957 4.120 0.000 0.000 0.246 45 V C 2.523 178.616 176.094 -0.001 0.000 1.047 45 V CA 1.656 63.955 62.300 -0.001 0.000 1.035 45 V CB -0.676 31.146 31.823 -0.001 0.000 0.658 45 V HN 0.326 nan 8.190 nan 0.000 0.452 46 S N -0.508 115.191 115.700 -0.001 0.000 2.382 46 S HA -0.219 4.251 4.470 0.000 0.000 0.228 46 S C 2.083 176.682 174.600 -0.001 0.000 1.027 46 S CA 2.304 60.503 58.200 -0.001 0.000 0.991 46 S CB -0.357 62.842 63.200 -0.001 0.000 0.823 46 S HN 0.708 nan 8.310 nan 0.000 0.469 47 T N 2.386 116.940 114.554 -0.001 0.000 2.708 47 T HA 0.026 4.376 4.350 0.000 0.000 0.266 47 T C 1.724 176.423 174.700 -0.001 0.000 1.037 47 T CA 1.507 63.607 62.100 -0.001 0.000 1.146 47 T CB -0.360 68.507 68.868 -0.001 0.000 0.865 47 T HN 0.393 nan 8.240 nan 0.000 0.435 48 I N 0.817 121.386 120.570 -0.001 0.000 2.179 48 I HA -0.150 4.020 4.170 0.000 0.000 0.242 48 I C 2.283 178.400 176.117 -0.001 0.000 1.088 48 I CA 1.311 62.611 61.300 -0.001 0.000 1.357 48 I CB -0.427 37.572 38.000 -0.001 0.000 1.051 48 I HN 0.194 nan 8.210 nan 0.000 0.409 49 L N 0.477 121.699 121.223 -0.001 0.000 2.131 49 L HA -0.183 4.157 4.340 0.000 0.000 0.210 49 L C 2.606 179.476 176.870 -0.001 0.000 1.092 49 L CA 1.187 56.027 54.840 -0.001 0.000 0.759 49 L CB -0.640 41.418 42.059 -0.001 0.000 0.903 49 L HN 0.253 nan 8.230 nan 0.000 0.435 50 A N -1.502 121.318 122.820 -0.001 0.000 2.169 50 A HA -0.017 4.304 4.320 0.000 0.000 0.212 50 A C 2.227 179.810 177.584 -0.001 0.000 1.153 50 A CA 1.026 53.062 52.037 -0.001 0.000 0.756 50 A CB -0.125 18.874 19.000 -0.001 0.000 0.813 50 A HN 0.329 nan 8.150 nan 0.000 0.471 51 S N -1.267 114.433 115.700 -0.001 0.000 2.524 51 S HA 0.487 4.958 4.470 0.000 0.000 0.215 51 S C 0.715 175.315 174.600 -0.001 0.000 0.986 51 S CA 0.471 58.671 58.200 -0.001 0.000 0.911 51 S CB 0.493 63.693 63.200 -0.001 0.000 0.805 51 S HN 1.169 nan 8.310 nan 0.000 0.501 52 G N 0.000 108.800 108.800 -0.001 0.000 5.446 52 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 52 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 52 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 52 G HN 0.000 nan 8.290 nan 0.000 0.925