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_A 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 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N -0.556 115.141 115.700 -0.005 0.000 2.596 2 S HA 0.318 4.788 4.470 0.000 0.000 0.260 2 S C 1.573 176.171 174.600 -0.003 0.000 1.336 2 S CA -0.425 57.773 58.200 -0.004 0.000 0.993 2 S CB 0.646 63.845 63.200 -0.002 0.000 0.923 2 S HN 0.495 nan 8.310 nan 0.000 0.567 3 I N 0.645 121.213 120.570 -0.002 0.000 2.163 3 I HA -0.135 4.035 4.170 0.000 0.000 0.243 3 I C 2.330 178.447 176.117 0.001 0.000 1.085 3 I CA 1.328 62.627 61.300 -0.001 0.000 1.347 3 I CB -1.384 36.615 38.000 -0.000 0.000 1.044 3 I HN 0.708 nan 8.210 nan 0.000 0.408 4 I N 1.381 121.951 120.570 0.001 0.000 2.315 4 I HA -0.276 3.894 4.170 0.000 0.000 0.248 4 I C 2.165 178.284 176.117 0.003 0.000 1.117 4 I CA 1.506 62.808 61.300 0.003 0.000 1.404 4 I CB -0.551 37.450 38.000 0.003 0.000 1.071 4 I HN 0.227 nan 8.210 nan 0.000 0.419 5 N N 0.465 119.166 118.700 0.002 0.000 2.142 5 N HA -0.178 4.563 4.740 0.000 0.000 0.186 5 N C 1.783 177.294 175.510 0.002 0.000 1.023 5 N CA 1.549 54.600 53.050 0.002 0.000 0.852 5 N CB -0.087 38.400 38.487 -0.001 0.000 0.998 5 N HN 0.418 nan 8.380 nan 0.000 0.424 6 E N -0.987 119.213 120.200 -0.001 0.000 2.150 6 E HA -0.098 4.252 4.350 0.000 0.000 0.193 6 E C 1.580 178.182 176.600 0.004 0.000 0.985 6 E CA 1.325 57.723 56.400 -0.004 0.000 0.814 6 E CB -0.126 29.569 29.700 -0.009 0.000 0.752 6 E HN 0.449 nan 8.360 nan 0.000 0.466 7 T N 1.251 115.810 114.554 0.007 0.000 2.777 7 T HA -0.121 4.229 4.350 0.000 0.000 0.266 7 T C 2.065 176.777 174.700 0.020 0.000 1.040 7 T CA 1.217 63.325 62.100 0.013 0.000 1.141 7 T CB -0.176 68.699 68.868 0.011 0.000 0.868 7 T HN 0.233 nan 8.240 nan 0.000 0.444 8 A N 2.035 124.865 122.820 0.017 0.000 1.877 8 A HA -0.163 4.157 4.320 0.000 0.000 0.216 8 A C 2.125 179.728 177.584 0.031 0.000 1.186 8 A CA 1.780 53.829 52.037 0.020 0.000 0.620 8 A CB -0.713 18.295 19.000 0.014 0.000 0.822 8 A HN 0.325 nan 8.150 nan 0.000 0.443 9 D N -0.375 120.042 120.400 0.028 0.000 2.144 9 D HA -0.137 4.503 4.640 0.000 0.000 0.199 9 D C 1.613 177.959 176.300 0.076 0.000 0.984 9 D CA 1.624 55.648 54.000 0.040 0.000 0.834 9 D CB -0.405 40.403 40.800 0.012 0.000 0.955 9 D HN 0.570 nan 8.370 nan 0.000 0.465 10 D N -0.034 120.402 120.400 0.060 0.000 2.097 10 D HA -0.089 4.551 4.640 0.000 0.000 0.195 10 D C 2.143 178.512 176.300 0.116 0.000 0.989 10 D CA 0.727 54.783 54.000 0.093 0.000 0.827 10 D CB -0.104 40.729 40.800 0.054 0.000 0.966 10 D HN 0.145 nan 8.370 nan 0.000 0.456 11 I N -0.296 120.316 120.570 0.070 0.000 2.179 11 I HA -0.236 3.935 4.170 0.000 0.000 0.242 11 I C 2.383 178.530 176.117 0.051 0.000 1.088 11 I CA 0.619 61.950 61.300 0.051 0.000 1.357 11 I CB -0.202 37.817 38.000 0.031 0.000 1.051 11 I HN 0.006 nan 8.210 nan 0.000 0.409 12 V N 0.163 120.113 119.914 0.060 0.000 2.343 12 V HA -0.319 3.802 4.120 0.000 0.000 0.247 12 V C 2.280 178.414 176.094 0.068 0.000 1.051 12 V CA 1.964 64.295 62.300 0.051 0.000 1.036 12 V CB -0.838 31.016 31.823 0.052 0.000 0.654 12 V HN 0.411 nan 8.190 nan 0.000 0.451 13 Y N 1.312 121.610 120.300 -0.002 0.000 2.114 13 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 13 Y C 2.760 178.661 175.900 0.001 0.000 1.143 13 Y CA 1.781 59.880 58.100 -0.001 0.000 1.135 13 Y CB -0.296 38.164 38.460 -0.001 0.000 0.980 13 Y HN 0.050 nan 8.280 nan 0.000 0.499 14 R N -0.121 120.362 120.500 -0.028 0.000 2.091 14 R HA -0.167 4.174 4.340 0.000 0.000 0.238 14 R C 2.301 178.520 176.300 -0.135 0.000 1.136 14 R CA 1.864 57.897 56.100 -0.112 0.000 0.959 14 R CB -0.600 29.715 30.300 0.026 0.000 0.856 14 R HN 0.402 nan 8.270 nan 0.000 0.437 15 L N -0.233 120.945 121.223 -0.076 0.000 2.217 15 L HA -0.096 4.244 4.340 0.000 0.000 0.211 15 L C 2.216 179.033 176.870 -0.088 0.000 1.107 15 L CA 0.998 55.800 54.840 -0.063 0.000 0.783 15 L CB -0.309 41.732 42.059 -0.029 0.000 0.919 15 L HN 0.197 nan 8.230 nan 0.000 0.442 16 T N -0.680 113.800 114.554 -0.122 0.000 2.821 16 T HA -0.132 4.219 4.350 0.000 0.000 0.267 16 T C 2.012 176.615 174.700 -0.161 0.000 1.046 16 T CA 1.101 63.127 62.100 -0.124 0.000 1.139 16 T CB -0.060 68.740 68.868 -0.114 0.000 0.871 16 T HN 0.048 nan 8.240 nan 0.000 0.454 17 V N 1.874 121.626 119.914 -0.271 0.000 2.295 17 V HA -0.140 3.980 4.120 0.000 0.000 0.246 17 V C 2.476 178.500 176.094 -0.118 0.000 1.049 17 V CA 1.212 63.368 62.300 -0.240 0.000 1.024 17 V CB -0.541 31.076 31.823 -0.342 0.000 0.648 17 V HN 0.425 nan 8.190 nan 0.000 0.447 18 I N -0.278 120.232 120.570 -0.100 0.000 2.179 18 I HA -0.219 3.951 4.170 0.000 0.000 0.242 18 I C 2.373 178.476 176.117 -0.023 0.000 1.088 18 I CA 1.896 63.166 61.300 -0.049 0.000 1.357 18 I CB -0.931 37.045 38.000 -0.040 0.000 1.051 18 I HN 0.259 nan 8.210 nan 0.000 0.409 19 I N 0.759 121.312 120.570 -0.027 0.000 2.163 19 I HA -0.316 3.854 4.170 0.000 0.000 0.243 19 I C 2.172 178.313 176.117 0.041 0.000 1.085 19 I CA 1.460 62.760 61.300 0.001 0.000 1.347 19 I CB -0.447 37.539 38.000 -0.022 0.000 1.044 19 I HN 0.185 nan 8.210 nan 0.000 0.408 20 D N 0.840 121.249 120.400 0.015 0.000 2.117 20 D HA -0.180 4.460 4.640 0.000 0.000 0.197 20 D C 1.813 178.185 176.300 0.119 0.000 0.987 20 D CA 1.230 55.274 54.000 0.072 0.000 0.829 20 D CB -0.370 40.438 40.800 0.013 0.000 0.961 20 D HN 0.313 nan 8.370 nan 0.000 0.460 21 D N 0.268 120.696 120.400 0.046 0.000 2.097 21 D HA -0.105 4.536 4.640 0.000 0.000 0.195 21 D C 2.167 178.486 176.300 0.031 0.000 0.989 21 D CA 0.712 54.730 54.000 0.029 0.000 0.827 21 D CB 0.023 40.823 40.800 0.001 0.000 0.966 21 D HN 0.106 nan 8.370 nan 0.000 0.456 22 R N 0.233 120.756 120.500 0.039 0.000 2.092 22 R HA -0.132 4.208 4.340 0.000 0.000 0.231 22 R C 2.308 178.632 176.300 0.040 0.000 1.119 22 R CA 0.544 56.661 56.100 0.029 0.000 0.970 22 R CB -1.252 29.067 30.300 0.031 0.000 0.864 22 R HN 0.396 nan 8.270 nan 0.000 0.440 23 Y N 2.572 122.860 120.300 -0.019 0.000 2.114 23 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 23 Y C 2.074 177.967 175.900 -0.013 0.000 1.143 23 Y CA 1.590 59.681 58.100 -0.015 0.000 1.135 23 Y CB -0.099 38.351 38.460 -0.016 0.000 0.980 23 Y HN -0.050 nan 8.280 nan 0.000 0.499 24 E N -0.175 119.923 120.200 -0.169 0.000 2.118 24 E HA -0.221 4.130 4.350 0.000 0.000 0.195 24 E C 2.465 178.937 176.600 -0.214 0.000 0.992 24 E CA 1.312 57.566 56.400 -0.244 0.000 0.804 24 E CB -0.664 29.018 29.700 -0.030 0.000 0.741 24 E HN 0.479 nan 8.360 nan 0.000 0.458 25 S N 0.343 115.966 115.700 -0.127 0.000 2.368 25 S HA -0.081 4.390 4.470 0.000 0.000 0.225 25 S C 2.101 176.629 174.600 -0.120 0.000 1.030 25 S CA 0.692 58.834 58.200 -0.095 0.000 0.999 25 S CB -0.114 63.055 63.200 -0.053 0.000 0.844 25 S HN 0.161 nan 8.310 nan 0.000 0.459 26 L N 1.100 122.235 121.223 -0.147 0.000 2.056 26 L HA -0.046 4.294 4.340 0.000 0.000 0.207 26 L C 2.713 179.473 176.870 -0.184 0.000 1.078 26 L CA 1.531 56.291 54.840 -0.133 0.000 0.749 26 L CB -0.502 41.498 42.059 -0.099 0.000 0.901 26 L HN 0.359 nan 8.230 nan 0.000 0.433 27 K N 0.352 120.552 120.400 -0.334 0.000 2.026 27 K HA -0.197 4.123 4.320 0.000 0.000 0.208 27 K C 1.914 178.405 176.600 -0.181 0.000 1.048 27 K CA 1.648 57.742 56.287 -0.323 0.000 0.929 27 K CB 0.014 32.181 32.500 -0.556 0.000 0.713 27 K HN 0.266 nan 8.250 nan 0.000 0.439 28 N N 1.166 119.768 118.700 -0.163 0.000 2.166 28 N HA -0.172 4.569 4.740 0.000 0.000 0.186 28 N C 1.759 177.225 175.510 -0.073 0.000 1.019 28 N CA 0.932 53.923 53.050 -0.098 0.000 0.856 28 N CB -0.333 38.105 38.487 -0.081 0.000 0.993 28 N HN 0.178 nan 8.380 nan 0.000 0.426 29 L N 1.237 122.414 121.223 -0.076 0.000 2.027 29 L HA 0.030 4.370 4.340 0.000 0.000 0.206 29 L C 1.986 178.828 176.870 -0.047 0.000 1.074 29 L CA 1.221 56.029 54.840 -0.054 0.000 0.745 29 L CB -0.522 41.507 42.059 -0.050 0.000 0.898 29 L HN 0.057 nan 8.230 nan 0.000 0.433 30 I N -0.937 119.599 120.570 -0.056 0.000 2.226 30 I HA -0.319 3.851 4.170 0.000 0.000 0.245 30 I C 2.215 178.310 176.117 -0.037 0.000 1.100 30 I CA 1.781 63.055 61.300 -0.043 0.000 1.374 30 I CB -0.681 37.291 38.000 -0.047 0.000 1.057 30 I HN 0.293 nan 8.210 nan 0.000 0.413 31 T N 1.126 115.653 114.554 -0.045 0.000 2.708 31 T HA -0.180 4.170 4.350 0.000 0.000 0.266 31 T C 1.855 176.539 174.700 -0.027 0.000 1.037 31 T CA 1.359 63.438 62.100 -0.034 0.000 1.146 31 T CB -0.356 68.489 68.868 -0.040 0.000 0.865 31 T HN 0.192 nan 8.240 nan 0.000 0.435 32 L N 1.249 122.454 121.223 -0.030 0.000 2.017 32 L HA -0.063 4.277 4.340 0.000 0.000 0.208 32 L C 2.416 179.274 176.870 -0.019 0.000 1.073 32 L CA 1.751 56.576 54.840 -0.024 0.000 0.745 32 L CB -0.355 41.689 42.059 -0.025 0.000 0.894 32 L HN -0.034 nan 8.230 nan 0.000 0.432 33 R N 0.054 120.542 120.500 -0.021 0.000 2.075 33 R HA 0.039 4.379 4.340 0.000 0.000 0.232 33 R C 2.243 178.534 176.300 -0.014 0.000 1.126 33 R CA 1.327 57.417 56.100 -0.016 0.000 0.963 33 R CB -1.517 28.773 30.300 -0.017 0.000 0.858 33 R HN 0.534 nan 8.270 nan 0.000 0.435 34 A N 1.491 124.302 122.820 -0.015 0.000 1.898 34 A HA -0.152 4.168 4.320 0.000 0.000 0.216 34 A C 1.670 179.248 177.584 -0.010 0.000 1.181 34 A CA 1.680 53.710 52.037 -0.011 0.000 0.620 34 A CB -0.349 18.644 19.000 -0.011 0.000 0.819 34 A HN 0.140 nan 8.150 nan 0.000 0.442 35 D N -0.778 119.615 120.400 -0.011 0.000 2.117 35 D HA -0.140 4.501 4.640 0.000 0.000 0.197 35 D C 2.083 178.378 176.300 -0.008 0.000 0.987 35 D CA 1.160 55.155 54.000 -0.009 0.000 0.829 35 D CB -0.288 40.506 40.800 -0.011 0.000 0.961 35 D HN 0.481 nan 8.370 nan 0.000 0.460 36 R N 0.192 120.687 120.500 -0.009 0.000 2.092 36 R HA -0.021 4.320 4.340 0.000 0.000 0.231 36 R C 2.389 178.685 176.300 -0.007 0.000 1.119 36 R CA 0.556 56.652 56.100 -0.008 0.000 0.970 36 R CB -0.223 30.072 30.300 -0.009 0.000 0.864 36 R HN 0.184 nan 8.270 nan 0.000 0.440 37 L N 0.518 121.737 121.223 -0.007 0.000 2.083 37 L HA -0.173 4.167 4.340 0.000 0.000 0.209 37 L C 2.259 179.127 176.870 -0.005 0.000 1.083 37 L CA 1.522 56.359 54.840 -0.006 0.000 0.752 37 L CB -0.363 41.692 42.059 -0.006 0.000 0.899 37 L HN 0.292 nan 8.230 nan 0.000 0.433 38 E N -0.333 119.864 120.200 -0.005 0.000 2.106 38 E HA -0.222 4.128 4.350 0.000 0.000 0.192 38 E C 2.314 178.912 176.600 -0.004 0.000 0.984 38 E CA 1.177 57.575 56.400 -0.004 0.000 0.806 38 E CB -0.100 29.598 29.700 -0.004 0.000 0.750 38 E HN 0.499 nan 8.360 nan 0.000 0.458 39 M N 0.355 119.952 119.600 -0.004 0.000 2.086 39 M HA -0.167 4.313 4.480 0.000 0.000 0.261 39 M C 2.376 178.674 176.300 -0.004 0.000 1.067 39 M CA 1.401 56.699 55.300 -0.004 0.000 1.116 39 M CB -0.315 32.282 32.600 -0.004 0.000 1.348 39 M HN 0.122 nan 8.290 nan 0.000 0.407 40 I N 0.304 120.871 120.570 -0.004 0.000 2.142 40 I HA -0.319 3.851 4.170 0.000 0.000 0.240 40 I C 2.292 178.407 176.117 -0.003 0.000 1.078 40 I CA 1.439 62.736 61.300 -0.003 0.000 1.343 40 I CB -0.365 37.632 38.000 -0.004 0.000 1.046 40 I HN 0.249 nan 8.210 nan 0.000 0.405 41 I N 0.744 121.313 120.570 -0.003 0.000 2.208 41 I HA -0.318 3.853 4.170 0.000 0.000 0.245 41 I C 2.278 178.394 176.117 -0.002 0.000 1.097 41 I CA 1.294 62.593 61.300 -0.002 0.000 1.363 41 I CB -0.597 37.402 38.000 -0.002 0.000 1.051 41 I HN 0.334 nan 8.210 nan 0.000 0.413 42 N N 0.766 119.465 118.700 -0.002 0.000 2.069 42 N HA -0.244 4.496 4.740 0.000 0.000 0.191 42 N C 1.569 177.078 175.510 -0.002 0.000 1.031 42 N CA 1.912 54.961 53.050 -0.002 0.000 0.852 42 N CB -0.544 37.942 38.487 -0.002 0.000 1.018 42 N HN 0.391 nan 8.380 nan 0.000 0.423 43 D N 0.694 121.093 120.400 -0.002 0.000 2.097 43 D HA -0.077 4.563 4.640 0.000 0.000 0.195 43 D C 1.426 177.725 176.300 -0.002 0.000 0.989 43 D CA 1.016 55.015 54.000 -0.002 0.000 0.827 43 D CB -0.109 40.690 40.800 -0.002 0.000 0.966 43 D HN 0.097 nan 8.370 nan 0.000 0.456 44 N N -0.159 118.540 118.700 -0.002 0.000 2.120 44 N HA -0.119 4.622 4.740 0.000 0.000 0.188 44 N C 1.972 177.481 175.510 -0.001 0.000 1.024 44 N CA 0.787 53.836 53.050 -0.002 0.000 0.852 44 N CB -0.484 38.002 38.487 -0.002 0.000 1.003 44 N HN 0.159 nan 8.380 nan 0.000 0.424 45 V N 0.913 120.826 119.914 -0.001 0.000 2.407 45 V HA -0.172 3.948 4.120 0.000 0.000 0.248 45 V C 2.202 178.295 176.094 -0.001 0.000 1.055 45 V CA 1.480 63.780 62.300 -0.001 0.000 1.049 45 V CB -0.604 31.218 31.823 -0.001 0.000 0.662 45 V HN 0.272 nan 8.190 nan 0.000 0.455 46 S N -0.254 115.446 115.700 -0.001 0.000 2.368 46 S HA -0.200 4.270 4.470 0.000 0.000 0.225 46 S C 2.088 176.687 174.600 -0.001 0.000 1.030 46 S CA 1.965 60.164 58.200 -0.001 0.000 0.999 46 S CB -0.423 62.777 63.200 -0.001 0.000 0.844 46 S HN 0.688 nan 8.310 nan 0.000 0.459 47 T N 2.508 117.061 114.554 -0.001 0.000 2.777 47 T HA 0.063 4.413 4.350 0.000 0.000 0.266 47 T C 1.739 176.438 174.700 -0.001 0.000 1.040 47 T CA 0.956 63.055 62.100 -0.001 0.000 1.141 47 T CB -0.354 68.513 68.868 -0.001 0.000 0.868 47 T HN 0.302 nan 8.240 nan 0.000 0.444 48 I N 0.697 121.267 120.570 -0.001 0.000 2.202 48 I HA -0.110 4.060 4.170 0.000 0.000 0.242 48 I C 2.210 178.326 176.117 -0.001 0.000 1.091 48 I CA 1.180 62.479 61.300 -0.001 0.000 1.368 48 I CB -0.360 37.639 38.000 -0.001 0.000 1.058 48 I HN 0.190 nan 8.210 nan 0.000 0.410 49 L N 0.487 121.709 121.223 -0.001 0.000 2.131 49 L HA -0.169 4.171 4.340 0.000 0.000 0.210 49 L C 2.626 179.495 176.870 -0.001 0.000 1.092 49 L CA 1.116 55.955 54.840 -0.001 0.000 0.759 49 L CB -0.608 41.451 42.059 -0.001 0.000 0.903 49 L HN 0.240 nan 8.230 nan 0.000 0.435 50 A N -1.428 121.391 122.820 -0.001 0.000 2.167 50 A HA -0.034 4.286 4.320 0.000 0.000 0.214 50 A C 2.279 179.863 177.584 -0.001 0.000 1.151 50 A CA 1.206 53.243 52.037 -0.001 0.000 0.735 50 A CB -0.127 18.872 19.000 -0.001 0.000 0.802 50 A HN 0.344 nan 8.150 nan 0.000 0.467 51 S N -1.499 114.201 115.700 -0.001 0.000 2.502 51 S HA 0.487 4.957 4.470 0.000 0.000 0.215 51 S C 0.799 175.399 174.600 -0.001 0.000 1.009 51 S CA 0.514 58.713 58.200 -0.001 0.000 0.908 51 S CB 0.488 63.688 63.200 -0.001 0.000 0.801 51 S HN 1.383 nan 8.310 nan 0.000 0.505 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 -0.001 0.000 0.502 52 G HN 0.000 nan 8.290 nan 0.000 0.925