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 1gcm_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EILSKIYHIE NEIARIKKLI GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 M N 1.064 120.664 119.600 -0.000 0.000 2.319 2 M HA -0.017 4.463 4.480 0.001 0.000 0.265 2 M C 1.949 178.248 176.300 -0.001 0.000 1.068 2 M CA 1.405 56.705 55.300 -0.000 0.000 1.118 2 M CB 0.090 32.689 32.600 -0.001 0.000 1.395 2 M HN -0.051 nan 8.290 nan 0.000 0.435 3 K N -0.163 120.237 120.400 -0.001 0.000 2.116 3 K HA -0.098 4.223 4.320 0.001 0.000 0.203 3 K C 1.919 178.519 176.600 -0.001 0.000 1.052 3 K CA 1.012 57.298 56.287 -0.001 0.000 0.952 3 K CB 0.003 32.502 32.500 -0.002 0.000 0.729 3 K HN 0.372 nan 8.250 nan 0.000 0.446 4 Q N 0.700 120.499 119.800 -0.001 0.000 2.020 4 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 4 Q C 2.276 178.276 176.000 0.000 0.000 0.982 4 Q CA 1.116 56.918 55.803 -0.001 0.000 0.838 4 Q CB -0.315 28.423 28.738 -0.000 0.000 0.899 4 Q HN 0.357 nan 8.270 nan 0.000 0.423 5 I N 1.022 121.593 120.570 0.000 0.000 2.185 5 I HA -0.320 3.851 4.170 0.001 0.000 0.246 5 I C 2.100 178.217 176.117 0.001 0.000 1.088 5 I CA 1.485 62.786 61.300 0.001 0.000 1.347 5 I CB -0.278 37.723 38.000 0.001 0.000 1.041 5 I HN 0.293 nan 8.210 nan 0.000 0.415 6 E N 0.463 120.663 120.200 0.000 0.000 2.106 6 E HA -0.206 4.144 4.350 0.001 0.000 0.192 6 E C 1.702 178.302 176.600 -0.001 0.000 0.984 6 E CA 1.154 57.553 56.400 -0.001 0.000 0.806 6 E CB -0.057 29.642 29.700 -0.002 0.000 0.750 6 E HN 0.491 nan 8.360 nan 0.000 0.458 7 D N 0.711 121.110 120.400 -0.001 0.000 2.144 7 D HA -0.150 4.491 4.640 0.001 0.000 0.200 7 D C 1.855 178.155 176.300 0.000 0.000 0.978 7 D CA 1.067 55.066 54.000 -0.001 0.000 0.833 7 D CB -0.056 40.742 40.800 -0.002 0.000 0.961 7 D HN 0.003 nan 8.370 nan 0.000 0.470 8 K N 0.691 121.091 120.400 0.001 0.000 2.155 8 K HA 0.027 4.347 4.320 0.001 0.000 0.203 8 K C 2.106 178.709 176.600 0.005 0.000 1.052 8 K CA 0.456 56.745 56.287 0.003 0.000 0.948 8 K CB -0.143 32.359 32.500 0.003 0.000 0.728 8 K HN 0.042 nan 8.250 nan 0.000 0.448 9 I N 1.072 121.645 120.570 0.005 0.000 2.315 9 I HA -0.224 3.946 4.170 0.001 0.000 0.248 9 I C 1.740 177.861 176.117 0.007 0.000 1.117 9 I CA 1.043 62.347 61.300 0.007 0.000 1.404 9 I CB -0.146 37.857 38.000 0.005 0.000 1.071 9 I HN 0.249 nan 8.210 nan 0.000 0.419 10 E N 0.538 120.740 120.200 0.004 0.000 2.106 10 E HA -0.219 4.131 4.350 0.001 0.000 0.192 10 E C 1.930 178.535 176.600 0.008 0.000 0.984 10 E CA 0.976 57.377 56.400 0.002 0.000 0.806 10 E CB -0.198 29.500 29.700 -0.004 0.000 0.750 10 E HN 0.536 nan 8.360 nan 0.000 0.458 11 E N 0.555 120.760 120.200 0.008 0.000 2.106 11 E HA -0.096 4.255 4.350 0.001 0.000 0.192 11 E C 2.184 178.796 176.600 0.020 0.000 0.984 11 E CA 0.554 56.960 56.400 0.010 0.000 0.806 11 E CB -0.038 29.666 29.700 0.005 0.000 0.750 11 E HN 0.197 nan 8.360 nan 0.000 0.458 12 I N 0.639 121.221 120.570 0.020 0.000 2.179 12 I HA -0.297 3.873 4.170 0.001 0.000 0.242 12 I C 2.201 178.343 176.117 0.042 0.000 1.088 12 I CA 1.029 62.346 61.300 0.028 0.000 1.357 12 I CB -0.181 37.833 38.000 0.022 0.000 1.051 12 I HN 0.155 nan 8.210 nan 0.000 0.409 13 L N -0.232 121.014 121.223 0.038 0.000 2.275 13 L HA -0.160 4.180 4.340 0.001 0.000 0.215 13 L C 2.575 179.495 176.870 0.083 0.000 1.119 13 L CA 0.824 55.695 54.840 0.051 0.000 0.790 13 L CB -0.334 41.740 42.059 0.026 0.000 0.919 13 L HN 0.169 nan 8.230 nan 0.000 0.443 14 S N -0.790 114.953 115.700 0.072 0.000 2.357 14 S HA -0.097 4.373 4.470 0.001 0.000 0.221 14 S C 1.998 176.694 174.600 0.159 0.000 1.031 14 S CA 0.791 59.052 58.200 0.103 0.000 0.982 14 S CB 0.024 63.257 63.200 0.055 0.000 0.853 14 S HN 0.222 nan 8.310 nan 0.000 0.458 15 K N 1.523 121.986 120.400 0.106 0.000 2.026 15 K HA 0.085 4.405 4.320 0.001 0.000 0.208 15 K C 1.911 178.605 176.600 0.157 0.000 1.048 15 K CA 1.052 57.404 56.287 0.108 0.000 0.929 15 K CB -0.727 31.811 32.500 0.065 0.000 0.713 15 K HN 0.374 nan 8.250 nan 0.000 0.439 16 I N 0.040 120.686 120.570 0.127 0.000 2.286 16 I HA -0.307 3.864 4.170 0.001 0.000 0.248 16 I C 2.319 178.516 176.117 0.133 0.000 1.115 16 I CA 1.064 62.429 61.300 0.109 0.000 1.392 16 I CB -0.295 37.756 38.000 0.085 0.000 1.065 16 I HN 0.108 nan 8.210 nan 0.000 0.418 17 Y N 1.295 121.628 120.300 0.056 0.000 2.145 17 Y HA -0.363 4.187 4.550 0.000 0.000 0.286 17 Y C 2.745 178.679 175.900 0.056 0.000 1.145 17 Y CA 2.283 60.411 58.100 0.047 0.000 1.148 17 Y CB -0.759 37.729 38.460 0.048 0.000 0.981 17 Y HN 0.235 nan 8.280 nan 0.000 0.507 18 H N -0.146 118.903 119.070 -0.035 0.000 2.352 18 H HA -0.186 4.370 4.556 0.000 0.000 0.299 18 H C 2.086 177.337 175.328 -0.128 0.000 1.097 18 H CA 2.654 58.632 56.048 -0.116 0.000 1.311 18 H CB -0.526 29.237 29.762 0.002 0.000 1.377 18 H HN 0.452 nan 8.280 nan 0.000 0.504 19 I N 0.181 120.677 120.570 -0.123 0.000 2.315 19 I HA -0.196 3.975 4.170 0.001 0.000 0.248 19 I C 2.173 178.189 176.117 -0.169 0.000 1.117 19 I CA 1.499 62.719 61.300 -0.132 0.000 1.404 19 I CB -0.263 37.734 38.000 -0.005 0.000 1.071 19 I HN 0.431 nan 8.210 nan 0.000 0.419 20 E N 0.640 120.744 120.200 -0.159 0.000 2.150 20 E HA -0.172 4.178 4.350 0.001 0.000 0.193 20 E C 1.799 178.267 176.600 -0.220 0.000 0.985 20 E CA 1.049 57.360 56.400 -0.149 0.000 0.814 20 E CB -0.068 29.573 29.700 -0.098 0.000 0.752 20 E HN 0.555 nan 8.360 nan 0.000 0.466 21 N N 0.429 118.920 118.700 -0.348 0.000 2.171 21 N HA -0.137 4.604 4.740 0.001 0.000 0.184 21 N C 1.609 176.964 175.510 -0.258 0.000 1.021 21 N CA 0.701 53.550 53.050 -0.335 0.000 0.854 21 N CB 0.082 38.305 38.487 -0.439 0.000 0.994 21 N HN 0.130 nan 8.380 nan 0.000 0.426 22 E N 1.015 121.029 120.200 -0.309 0.000 2.070 22 E HA -0.193 4.157 4.350 0.001 0.000 0.197 22 E C 1.958 178.472 176.600 -0.143 0.000 1.004 22 E CA 0.915 57.176 56.400 -0.233 0.000 0.805 22 E CB -0.096 29.461 29.700 -0.239 0.000 0.744 22 E HN 0.389 nan 8.360 nan 0.000 0.451 23 I N 1.010 121.503 120.570 -0.129 0.000 2.208 23 I HA -0.302 3.869 4.170 0.001 0.000 0.245 23 I C 2.552 178.623 176.117 -0.077 0.000 1.097 23 I CA 0.984 62.233 61.300 -0.086 0.000 1.363 23 I CB -0.381 37.577 38.000 -0.072 0.000 1.051 23 I HN 0.113 nan 8.210 nan 0.000 0.413 24 A N 0.579 123.344 122.820 -0.092 0.000 1.933 24 A HA -0.247 4.074 4.320 0.001 0.000 0.218 24 A C 2.440 179.987 177.584 -0.062 0.000 1.175 24 A CA 1.775 53.767 52.037 -0.074 0.000 0.628 24 A CB -0.586 18.364 19.000 -0.084 0.000 0.814 24 A HN 0.376 nan 8.150 nan 0.000 0.444 25 R N -0.611 119.845 120.500 -0.073 0.000 2.119 25 R HA 0.098 4.438 4.340 0.001 0.000 0.222 25 R C 1.851 178.122 176.300 -0.048 0.000 1.088 25 R CA 0.993 57.057 56.100 -0.059 0.000 0.984 25 R CB -0.269 29.987 30.300 -0.072 0.000 0.884 25 R HN 0.535 nan 8.270 nan 0.000 0.447 26 I N 0.915 121.454 120.570 -0.052 0.000 2.202 26 I HA -0.253 3.917 4.170 0.001 0.000 0.242 26 I C 2.235 178.333 176.117 -0.032 0.000 1.091 26 I CA 1.258 62.535 61.300 -0.039 0.000 1.368 26 I CB -0.187 37.789 38.000 -0.040 0.000 1.058 26 I HN 0.135 nan 8.210 nan 0.000 0.410 27 K N 0.676 121.056 120.400 -0.034 0.000 2.113 27 K HA -0.243 4.077 4.320 0.001 0.000 0.208 27 K C 2.133 178.719 176.600 -0.023 0.000 1.047 27 K CA 1.454 57.725 56.287 -0.027 0.000 0.928 27 K CB -0.099 32.384 32.500 -0.029 0.000 0.716 27 K HN 0.310 nan 8.250 nan 0.000 0.446 28 K N 0.781 121.166 120.400 -0.025 0.000 1.984 28 K HA -0.047 4.274 4.320 0.001 0.000 0.209 28 K C 2.166 178.755 176.600 -0.018 0.000 1.046 28 K CA 0.785 57.060 56.287 -0.021 0.000 0.934 28 K CB -0.216 32.270 32.500 -0.024 0.000 0.717 28 K HN 0.085 nan 8.250 nan 0.000 0.438 29 L N 1.205 122.416 121.223 -0.020 0.000 2.151 29 L HA -0.214 4.126 4.340 0.001 0.000 0.215 29 L C 2.005 178.867 176.870 -0.014 0.000 1.084 29 L CA 1.351 56.181 54.840 -0.017 0.000 0.764 29 L CB -0.355 41.693 42.059 -0.019 0.000 0.891 29 L HN 0.360 nan 8.230 nan 0.000 0.435 30 I N -4.749 115.813 120.570 -0.015 0.000 3.974 30 I HA 0.397 4.567 4.170 0.001 0.000 0.334 30 I C 1.139 177.250 176.117 -0.011 0.000 1.437 30 I CA 0.314 61.607 61.300 -0.012 0.000 1.113 30 I CB 0.297 38.290 38.000 -0.013 0.000 1.063 30 I HN 0.093 nan 8.210 nan 0.000 0.400 31 G N 1.861 110.654 108.800 -0.011 0.000 2.176 31 G HA2 -0.327 3.634 3.960 0.001 0.000 0.252 31 G HA3 -0.327 3.634 3.960 0.001 0.000 0.252 31 G C -0.003 174.891 174.900 -0.010 0.000 1.024 31 G CA 0.506 45.600 45.100 -0.010 0.000 0.755 31 G HN 0.731 nan 8.290 nan 0.000 0.507 32 E N 0.096 120.289 120.200 -0.012 0.000 2.316 32 E HA 0.654 5.005 4.350 0.001 0.000 0.275 32 E C 0.628 177.221 176.600 -0.011 0.000 1.029 32 E CA 0.526 56.919 56.400 -0.011 0.000 0.871 32 E CB 0.356 30.048 29.700 -0.013 0.000 1.022 32 E HN 1.151 nan 8.360 nan 0.000 0.418 33 R N 0.000 120.494 120.500 -0.009 0.000 2.786 33 R HA 0.000 4.340 4.340 0.001 0.000 0.208 33 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 33 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535