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 1gcl_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARIKKLL 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 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 2 M N 2.075 121.674 119.600 -0.002 0.000 2.308 2 M HA -0.278 4.202 4.480 0.000 0.000 0.257 2 M C 2.057 178.356 176.300 -0.002 0.000 1.070 2 M CA 1.959 57.258 55.300 -0.002 0.000 1.080 2 M CB -1.267 31.332 32.600 -0.001 0.000 1.274 2 M HN 0.150 nan 8.290 nan 0.000 0.434 3 K N 0.268 120.666 120.400 -0.002 0.000 2.026 3 K HA -0.196 4.124 4.320 0.000 0.000 0.208 3 K C 1.971 178.568 176.600 -0.004 0.000 1.048 3 K CA 1.635 57.920 56.287 -0.003 0.000 0.929 3 K CB -0.155 32.343 32.500 -0.003 0.000 0.713 3 K HN 0.518 nan 8.250 nan 0.000 0.439 4 Q N 0.333 120.131 119.800 -0.005 0.000 2.152 4 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 4 Q C 2.244 178.240 176.000 -0.007 0.000 0.985 4 Q CA 1.673 57.473 55.803 -0.006 0.000 0.863 4 Q CB -0.144 28.591 28.738 -0.005 0.000 0.904 4 Q HN 0.410 nan 8.270 nan 0.000 0.422 5 I N 0.777 121.343 120.570 -0.007 0.000 2.233 5 I HA -0.211 3.959 4.170 0.000 0.000 0.243 5 I C 0.867 176.978 176.117 -0.009 0.000 1.093 5 I CA 1.060 62.356 61.300 -0.008 0.000 1.380 5 I CB 0.032 38.029 38.000 -0.006 0.000 1.067 5 I HN 0.180 nan 8.210 nan 0.000 0.413 6 E N 0.437 120.633 120.200 -0.007 0.000 2.296 6 E HA -0.046 4.304 4.350 0.000 0.000 0.196 6 E C 0.331 176.926 176.600 -0.009 0.000 1.143 6 E CA 0.002 56.398 56.400 -0.007 0.000 1.145 6 E CB 0.075 29.772 29.700 -0.004 0.000 1.215 6 E HN 0.303 nan 8.360 nan 0.000 0.447 7 D N -0.023 120.371 120.400 -0.011 0.000 2.473 7 D HA 0.035 4.675 4.640 0.000 0.000 0.230 7 D C 1.372 177.661 176.300 -0.018 0.000 1.097 7 D CA 0.376 54.368 54.000 -0.013 0.000 0.861 7 D CB 0.643 41.437 40.800 -0.010 0.000 1.114 7 D HN -0.022 nan 8.370 nan 0.000 0.500 8 K N 0.483 120.872 120.400 -0.019 0.000 2.214 8 K HA 0.170 4.490 4.320 0.000 0.000 0.201 8 K C 2.330 178.910 176.600 -0.033 0.000 1.049 8 K CA -0.028 56.245 56.287 -0.025 0.000 0.978 8 K CB -0.048 32.439 32.500 -0.020 0.000 0.842 8 K HN 0.127 nan 8.250 nan 0.000 0.474 9 L N 1.942 123.147 121.223 -0.029 0.000 2.013 9 L HA -0.197 4.143 4.340 0.000 0.000 0.212 9 L C 2.564 179.402 176.870 -0.054 0.000 1.073 9 L CA 1.709 56.528 54.840 -0.035 0.000 0.753 9 L CB -0.426 41.620 42.059 -0.022 0.000 0.890 9 L HN 0.343 nan 8.230 nan 0.000 0.432 10 E N -0.300 119.873 120.200 -0.045 0.000 2.516 10 E HA -0.175 4.175 4.350 0.000 0.000 0.199 10 E C 1.404 177.956 176.600 -0.080 0.000 1.069 10 E CA 0.469 56.834 56.400 -0.057 0.000 0.876 10 E CB 0.245 29.931 29.700 -0.023 0.000 0.843 10 E HN 0.431 nan 8.360 nan 0.000 0.530 11 E N 0.148 120.304 120.200 -0.073 0.000 2.307 11 E HA 0.059 4.409 4.350 0.000 0.000 0.195 11 E C 1.945 178.484 176.600 -0.101 0.000 0.975 11 E CA 0.267 56.622 56.400 -0.076 0.000 0.878 11 E CB 0.159 29.830 29.700 -0.049 0.000 0.845 11 E HN 0.444 nan 8.360 nan 0.000 0.488 12 I N 0.596 121.105 120.570 -0.103 0.000 2.584 12 I HA -0.140 4.030 4.170 0.000 0.000 0.255 12 I C 2.202 178.199 176.117 -0.200 0.000 1.145 12 I CA 0.414 61.648 61.300 -0.111 0.000 1.462 12 I CB -0.131 37.824 38.000 -0.075 0.000 1.102 12 I HN 0.013 nan 8.210 nan 0.000 0.433 13 L N 0.130 121.202 121.223 -0.252 0.000 1.943 13 L HA -0.226 4.114 4.340 0.000 0.000 0.215 13 L C 2.768 179.027 176.870 -1.018 0.000 1.074 13 L CA 1.491 56.042 54.840 -0.482 0.000 0.759 13 L CB -0.810 41.054 42.059 -0.324 0.000 0.888 13 L HN 0.139 nan 8.230 nan 0.000 0.433 14 S N -0.377 114.895 115.700 -0.713 0.000 2.390 14 S HA -0.337 4.133 4.470 0.000 0.000 0.234 14 S C 2.008 176.423 174.600 -0.308 0.000 1.063 14 S CA 2.026 59.939 58.200 -0.478 0.000 1.108 14 S CB -0.332 62.766 63.200 -0.170 0.000 0.975 14 S HN 0.268 nan 8.310 nan 0.000 0.442 15 K N 0.450 120.724 120.400 -0.211 0.000 2.097 15 K HA 0.061 4.381 4.320 0.000 0.000 0.206 15 K C 1.976 178.548 176.600 -0.045 0.000 1.049 15 K CA 0.814 57.055 56.287 -0.077 0.000 0.933 15 K CB -0.164 32.300 32.500 -0.061 0.000 0.717 15 K HN 0.297 nan 8.250 nan 0.000 0.442 16 L N -0.007 121.135 121.223 -0.134 0.000 2.093 16 L HA -0.193 4.147 4.340 0.000 0.000 0.208 16 L C 2.084 179.032 176.870 0.131 0.000 1.085 16 L CA 0.931 55.755 54.840 -0.026 0.000 0.755 16 L CB -0.565 41.466 42.059 -0.047 0.000 0.904 16 L HN 0.213 nan 8.230 nan 0.000 0.435 17 Y N -0.629 119.701 120.300 0.049 0.000 2.049 17 Y HA -0.315 4.235 4.550 -0.000 0.000 0.277 17 Y C 2.776 178.728 175.900 0.086 0.000 1.143 17 Y CA 1.151 59.286 58.100 0.058 0.000 1.115 17 Y CB -1.359 37.139 38.460 0.063 0.000 0.975 17 Y HN 0.234 nan 8.280 nan 0.000 0.487 18 H N -0.348 118.818 119.070 0.159 0.000 2.421 18 H HA -0.115 4.442 4.556 0.000 0.000 0.298 18 H C 2.279 177.639 175.328 0.053 0.000 1.087 18 H CA 1.516 57.614 56.048 0.083 0.000 1.330 18 H CB -0.120 29.675 29.762 0.055 0.000 1.388 18 H HN 0.289 nan 8.280 nan 0.000 0.526 19 I N 0.581 121.202 120.570 0.084 0.000 2.315 19 I HA -0.219 3.951 4.170 0.000 0.000 0.248 19 I C 2.358 178.469 176.117 -0.011 0.000 1.117 19 I CA 1.104 62.415 61.300 0.018 0.000 1.404 19 I CB -0.103 37.916 38.000 0.031 0.000 1.071 19 I HN 0.287 nan 8.210 nan 0.000 0.419 20 E N 0.495 120.712 120.200 0.027 0.000 2.072 20 E HA -0.232 4.118 4.350 0.000 0.000 0.191 20 E C 1.989 178.576 176.600 -0.022 0.000 0.985 20 E CA 0.915 57.328 56.400 0.021 0.000 0.801 20 E CB -0.106 29.637 29.700 0.072 0.000 0.750 20 E HN 0.413 nan 8.360 nan 0.000 0.452 21 N N 1.081 119.751 118.700 -0.049 0.000 2.084 21 N HA -0.224 4.516 4.740 0.000 0.000 0.190 21 N C 1.532 176.943 175.510 -0.166 0.000 1.030 21 N CA 1.250 54.233 53.050 -0.112 0.000 0.849 21 N CB 0.044 38.437 38.487 -0.156 0.000 1.012 21 N HN 0.199 nan 8.380 nan 0.000 0.423 22 E N 0.105 120.160 120.200 -0.241 0.000 2.219 22 E HA -0.156 4.194 4.350 0.000 0.000 0.198 22 E C 1.961 178.509 176.600 -0.088 0.000 0.998 22 E CA 0.822 57.114 56.400 -0.180 0.000 0.818 22 E CB 0.015 29.622 29.700 -0.155 0.000 0.741 22 E HN 0.460 nan 8.360 nan 0.000 0.477 23 L N -0.337 120.847 121.223 -0.065 0.000 2.307 23 L HA 0.061 4.401 4.340 0.000 0.000 0.211 23 L C 2.438 179.289 176.870 -0.032 0.000 1.099 23 L CA 0.434 55.252 54.840 -0.037 0.000 0.816 23 L CB -0.252 41.794 42.059 -0.022 0.000 0.952 23 L HN 0.055 nan 8.230 nan 0.000 0.455 24 A N 1.199 123.996 122.820 -0.038 0.000 1.892 24 A HA -0.287 4.034 4.320 0.000 0.000 0.218 24 A C 2.485 180.052 177.584 -0.028 0.000 1.188 24 A CA 2.270 54.289 52.037 -0.030 0.000 0.631 24 A CB -0.675 18.304 19.000 -0.034 0.000 0.822 24 A HN 0.457 nan 8.150 nan 0.000 0.447 25 R N -0.017 120.461 120.500 -0.037 0.000 2.080 25 R HA -0.135 4.205 4.340 0.000 0.000 0.236 25 R C 1.937 178.224 176.300 -0.022 0.000 1.137 25 R CA 2.162 58.245 56.100 -0.030 0.000 0.943 25 R CB -0.611 29.666 30.300 -0.037 0.000 0.846 25 R HN 0.489 nan 8.270 nan 0.000 0.431 26 I N 0.934 121.490 120.570 -0.024 0.000 2.502 26 I HA -0.270 3.900 4.170 0.000 0.000 0.258 26 I C 2.294 178.403 176.117 -0.013 0.000 1.172 26 I CA 1.370 62.660 61.300 -0.017 0.000 1.430 26 I CB -0.174 37.816 38.000 -0.017 0.000 1.086 26 I HN 0.302 nan 8.210 nan 0.000 0.440 27 K N 1.154 121.546 120.400 -0.014 0.000 1.974 27 K HA -0.090 4.230 4.320 0.000 0.000 0.211 27 K C 2.040 178.634 176.600 -0.010 0.000 1.039 27 K CA 1.159 57.440 56.287 -0.011 0.000 0.947 27 K CB -0.094 32.400 32.500 -0.011 0.000 0.735 27 K HN 0.074 nan 8.250 nan 0.000 0.441 28 K N 0.968 121.362 120.400 -0.011 0.000 2.107 28 K HA -0.229 4.091 4.320 0.000 0.000 0.211 28 K C 2.097 178.693 176.600 -0.007 0.000 1.049 28 K CA 1.562 57.844 56.287 -0.009 0.000 0.927 28 K CB -0.427 32.067 32.500 -0.009 0.000 0.714 28 K HN 0.125 nan 8.250 nan 0.000 0.452 29 L N 0.892 122.110 121.223 -0.008 0.000 1.943 29 L HA -0.218 4.122 4.340 0.000 0.000 0.215 29 L C 2.490 179.357 176.870 -0.005 0.000 1.074 29 L CA 1.445 56.281 54.840 -0.006 0.000 0.759 29 L CB -0.783 41.273 42.059 -0.006 0.000 0.888 29 L HN 0.287 nan 8.230 nan 0.000 0.433 30 L N -0.526 120.694 121.223 -0.006 0.000 2.351 30 L HA -0.121 4.219 4.340 0.000 0.000 0.220 30 L C 1.013 177.880 176.870 -0.004 0.000 1.127 30 L CA 1.072 55.909 54.840 -0.005 0.000 0.786 30 L CB -0.906 41.150 42.059 -0.005 0.000 0.914 30 L HN 0.643 nan 8.230 nan 0.000 0.443 31 G N 0.000 108.797 108.800 -0.004 0.000 5.446 31 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 31 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925