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_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EILSKIYHIE NEIARIKKLI G 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 1.342 120.942 119.600 -0.000 0.000 2.260 2 M HA -0.103 4.377 4.480 0.001 0.000 0.261 2 M C 1.726 178.026 176.300 -0.001 0.000 1.066 2 M CA 1.745 57.045 55.300 -0.000 0.000 1.082 2 M CB 0.017 32.617 32.600 -0.000 0.000 1.388 2 M HN 0.100 nan 8.290 nan 0.000 0.419 3 K N -0.146 120.253 120.400 -0.001 0.000 2.025 3 K HA -0.166 4.155 4.320 0.001 0.000 0.207 3 K C 1.843 178.442 176.600 -0.002 0.000 1.049 3 K CA 1.792 58.078 56.287 -0.002 0.000 0.933 3 K CB -0.173 32.326 32.500 -0.002 0.000 0.714 3 K HN 0.513 nan 8.250 nan 0.000 0.438 4 Q N 0.469 120.268 119.800 -0.001 0.000 2.084 4 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 4 Q C 2.215 178.214 176.000 -0.000 0.000 0.978 4 Q CA 1.490 57.292 55.803 -0.001 0.000 0.844 4 Q CB -0.156 28.581 28.738 -0.001 0.000 0.898 4 Q HN 0.321 nan 8.270 nan 0.000 0.426 5 I N 1.174 121.744 120.570 0.000 0.000 2.151 5 I HA -0.331 3.840 4.170 0.001 0.000 0.243 5 I C 2.029 178.147 176.117 0.001 0.000 1.080 5 I CA 1.548 62.849 61.300 0.001 0.000 1.339 5 I CB -0.516 37.485 38.000 0.001 0.000 1.039 5 I HN 0.322 nan 8.210 nan 0.000 0.409 6 E N 0.552 120.752 120.200 -0.000 0.000 2.106 6 E HA -0.206 4.144 4.350 0.001 0.000 0.192 6 E C 1.672 178.271 176.600 -0.002 0.000 0.984 6 E CA 1.106 57.505 56.400 -0.001 0.000 0.806 6 E CB -0.149 29.550 29.700 -0.002 0.000 0.750 6 E HN 0.484 nan 8.360 nan 0.000 0.458 7 D N 1.032 121.430 120.400 -0.002 0.000 2.117 7 D HA -0.144 4.496 4.640 0.001 0.000 0.197 7 D C 1.864 178.162 176.300 -0.002 0.000 0.987 7 D CA 1.094 55.091 54.000 -0.004 0.000 0.829 7 D CB -0.086 40.711 40.800 -0.004 0.000 0.961 7 D HN -0.055 nan 8.370 nan 0.000 0.460 8 K N 0.745 121.145 120.400 -0.000 0.000 2.147 8 K HA -0.014 4.306 4.320 0.001 0.000 0.205 8 K C 1.995 178.597 176.600 0.004 0.000 1.049 8 K CA 0.652 56.940 56.287 0.002 0.000 0.936 8 K CB -0.367 32.135 32.500 0.003 0.000 0.722 8 K HN 0.151 nan 8.250 nan 0.000 0.446 9 I N 0.260 120.832 120.570 0.003 0.000 2.252 9 I HA -0.219 3.951 4.170 0.001 0.000 0.245 9 I C 1.824 177.944 176.117 0.005 0.000 1.102 9 I CA 1.206 62.509 61.300 0.005 0.000 1.385 9 I CB -0.200 37.802 38.000 0.005 0.000 1.064 9 I HN 0.210 nan 8.210 nan 0.000 0.414 10 E N 0.904 121.103 120.200 -0.001 0.000 2.110 10 E HA -0.234 4.117 4.350 0.001 0.000 0.193 10 E C 1.998 178.596 176.600 -0.004 0.000 0.988 10 E CA 1.140 57.537 56.400 -0.006 0.000 0.804 10 E CB -0.040 29.652 29.700 -0.012 0.000 0.745 10 E HN 0.371 nan 8.360 nan 0.000 0.458 11 E N -0.309 119.891 120.200 -0.001 0.000 2.110 11 E HA -0.154 4.197 4.350 0.001 0.000 0.193 11 E C 1.910 178.519 176.600 0.014 0.000 0.988 11 E CA 0.927 57.329 56.400 0.002 0.000 0.804 11 E CB -0.057 29.643 29.700 0.001 0.000 0.745 11 E HN 0.273 nan 8.360 nan 0.000 0.458 12 I N 0.525 121.105 120.570 0.017 0.000 2.353 12 I HA -0.242 3.928 4.170 0.001 0.000 0.248 12 I C 2.090 178.232 176.117 0.041 0.000 1.119 12 I CA 0.684 62.001 61.300 0.028 0.000 1.417 12 I CB -0.005 38.009 38.000 0.023 0.000 1.078 12 I HN 0.146 nan 8.210 nan 0.000 0.421 13 L N -0.391 120.851 121.223 0.033 0.000 2.093 13 L HA -0.186 4.154 4.340 0.001 0.000 0.208 13 L C 2.595 179.506 176.870 0.068 0.000 1.085 13 L CA 1.183 56.048 54.840 0.043 0.000 0.755 13 L CB -0.409 41.661 42.059 0.019 0.000 0.904 13 L HN 0.178 nan 8.230 nan 0.000 0.435 14 S N -0.526 115.201 115.700 0.044 0.000 2.402 14 S HA -0.175 4.296 4.470 0.001 0.000 0.229 14 S C 1.886 176.567 174.600 0.134 0.000 1.021 14 S CA 1.093 59.329 58.200 0.060 0.000 0.974 14 S CB -0.008 63.197 63.200 0.008 0.000 0.800 14 S HN 0.207 nan 8.310 nan 0.000 0.484 15 K N 1.716 122.178 120.400 0.103 0.000 2.026 15 K HA 0.059 4.379 4.320 0.001 0.000 0.208 15 K C 1.776 178.473 176.600 0.163 0.000 1.048 15 K CA 1.207 57.568 56.287 0.123 0.000 0.929 15 K CB -0.465 32.081 32.500 0.077 0.000 0.713 15 K HN 0.284 nan 8.250 nan 0.000 0.439 16 I N -0.212 120.434 120.570 0.127 0.000 2.127 16 I HA -0.328 3.842 4.170 0.001 0.000 0.241 16 I C 2.143 178.345 176.117 0.142 0.000 1.075 16 I CA 1.640 63.006 61.300 0.110 0.000 1.334 16 I CB -0.378 37.677 38.000 0.092 0.000 1.040 16 I HN 0.261 nan 8.210 nan 0.000 0.405 17 Y N 0.826 121.160 120.300 0.057 0.000 2.274 17 Y HA -0.329 4.221 4.550 0.000 0.000 0.290 17 Y C 2.653 178.602 175.900 0.081 0.000 1.145 17 Y CA 2.064 60.195 58.100 0.052 0.000 1.203 17 Y CB -0.477 38.008 38.460 0.043 0.000 0.984 17 Y HN 0.252 nan 8.280 nan 0.000 0.533 18 H N 0.139 119.298 119.070 0.148 0.000 2.293 18 H HA -0.158 4.398 4.556 0.000 0.000 0.300 18 H C 2.080 177.390 175.328 -0.029 0.000 1.082 18 H CA 2.607 58.688 56.048 0.055 0.000 1.308 18 H CB -0.641 29.169 29.762 0.080 0.000 1.375 18 H HN 0.405 nan 8.280 nan 0.000 0.495 19 I N 0.533 121.028 120.570 -0.126 0.000 2.248 19 I HA -0.261 3.910 4.170 0.001 0.000 0.248 19 I C 2.076 178.087 176.117 -0.177 0.000 1.107 19 I CA 1.797 62.984 61.300 -0.188 0.000 1.373 19 I CB -0.332 37.639 38.000 -0.049 0.000 1.055 19 I HN 0.445 nan 8.210 nan 0.000 0.418 20 E N 0.354 120.462 120.200 -0.152 0.000 2.274 20 E HA -0.132 4.219 4.350 0.001 0.000 0.194 20 E C 1.766 178.241 176.600 -0.208 0.000 0.996 20 E CA 0.495 56.798 56.400 -0.162 0.000 0.840 20 E CB -0.048 29.561 29.700 -0.152 0.000 0.772 20 E HN 0.516 nan 8.360 nan 0.000 0.491 21 N N 0.711 119.254 118.700 -0.263 0.000 2.290 21 N HA -0.088 4.652 4.740 0.001 0.000 0.179 21 N C 1.459 176.856 175.510 -0.189 0.000 1.016 21 N CA 0.628 53.537 53.050 -0.235 0.000 0.871 21 N CB 0.187 38.532 38.487 -0.236 0.000 0.987 21 N HN 0.239 nan 8.380 nan 0.000 0.431 22 E N 1.178 121.229 120.200 -0.248 0.000 2.058 22 E HA -0.118 4.232 4.350 0.001 0.000 0.194 22 E C 2.058 178.580 176.600 -0.129 0.000 0.997 22 E CA 0.791 57.070 56.400 -0.202 0.000 0.801 22 E CB -0.011 29.537 29.700 -0.253 0.000 0.746 22 E HN 0.316 nan 8.360 nan 0.000 0.450 23 I N 1.084 121.579 120.570 -0.126 0.000 2.127 23 I HA -0.295 3.876 4.170 0.001 0.000 0.241 23 I C 2.596 178.666 176.117 -0.078 0.000 1.075 23 I CA 1.046 62.292 61.300 -0.089 0.000 1.334 23 I CB -0.432 37.518 38.000 -0.083 0.000 1.040 23 I HN 0.107 nan 8.210 nan 0.000 0.405 24 A N 0.482 123.248 122.820 -0.091 0.000 1.940 24 A HA -0.248 4.073 4.320 0.001 0.000 0.219 24 A C 2.455 180.003 177.584 -0.060 0.000 1.176 24 A CA 1.601 53.593 52.037 -0.075 0.000 0.631 24 A CB -0.637 18.312 19.000 -0.085 0.000 0.814 24 A HN 0.324 nan 8.150 nan 0.000 0.446 25 R N -0.575 119.886 120.500 -0.065 0.000 2.062 25 R HA -0.045 4.296 4.340 0.001 0.000 0.231 25 R C 2.009 178.284 176.300 -0.041 0.000 1.136 25 R CA 1.711 57.782 56.100 -0.050 0.000 0.948 25 R CB -0.418 29.848 30.300 -0.056 0.000 0.845 25 R HN 0.558 nan 8.270 nan 0.000 0.430 26 I N 0.855 121.398 120.570 -0.046 0.000 2.423 26 I HA -0.280 3.891 4.170 0.001 0.000 0.254 26 I C 2.146 178.244 176.117 -0.031 0.000 1.151 26 I CA 1.336 62.614 61.300 -0.037 0.000 1.421 26 I CB -0.076 37.900 38.000 -0.040 0.000 1.079 26 I HN 0.150 nan 8.210 nan 0.000 0.431 27 K N 0.334 120.714 120.400 -0.034 0.000 2.228 27 K HA -0.124 4.197 4.320 0.001 0.000 0.202 27 K C 1.963 178.549 176.600 -0.023 0.000 1.051 27 K CA 0.809 57.079 56.287 -0.028 0.000 0.960 27 K CB 0.158 32.639 32.500 -0.031 0.000 0.743 27 K HN -0.027 nan 8.250 nan 0.000 0.458 28 K N 0.607 120.993 120.400 -0.024 0.000 2.155 28 K HA 0.046 4.366 4.320 0.001 0.000 0.203 28 K C 1.507 178.098 176.600 -0.016 0.000 1.052 28 K CA 0.800 57.075 56.287 -0.019 0.000 0.948 28 K CB 0.014 32.503 32.500 -0.019 0.000 0.728 28 K HN 0.069 nan 8.250 nan 0.000 0.448 29 L N 0.873 122.086 121.223 -0.017 0.000 2.465 29 L HA 0.005 4.345 4.340 0.001 0.000 0.224 29 L C 1.584 178.446 176.870 -0.013 0.000 1.145 29 L CA 0.537 55.368 54.840 -0.014 0.000 0.834 29 L CB -0.486 41.564 42.059 -0.015 0.000 0.944 29 L HN 0.237 nan 8.230 nan 0.000 0.451 30 I N -3.231 117.331 120.570 -0.014 0.000 5.332 30 I HA 0.565 4.736 4.170 0.001 0.000 0.185 30 I C 0.969 177.080 176.117 -0.011 0.000 0.648 30 I CA -0.487 60.806 61.300 -0.012 0.000 2.628 30 I CB -0.066 37.926 38.000 -0.013 0.000 1.382 30 I HN -0.173 nan 8.210 nan 0.000 0.502 31 G N 0.000 108.793 108.800 -0.011 0.000 5.446 31 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 31 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925