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_D 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 -0.004 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 1 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 2 M N -0.376 119.222 119.600 -0.004 0.000 2.393 2 M HA 0.263 4.744 4.480 0.001 0.000 0.270 2 M C 1.300 177.598 176.300 -0.004 0.000 1.127 2 M CA 0.526 55.824 55.300 -0.004 0.000 1.104 2 M CB 0.471 33.069 32.600 -0.003 0.000 1.523 2 M HN 0.034 nan 8.290 nan 0.000 0.546 3 K N 0.483 120.881 120.400 -0.004 0.000 2.211 3 K HA -0.141 4.180 4.320 0.001 0.000 0.203 3 K C 1.626 178.222 176.600 -0.007 0.000 1.050 3 K CA 1.520 57.804 56.287 -0.004 0.000 0.945 3 K CB 0.123 32.621 32.500 -0.004 0.000 0.732 3 K HN 0.480 nan 8.250 nan 0.000 0.451 4 Q N 0.470 120.266 119.800 -0.007 0.000 2.061 4 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 4 Q C 2.062 178.056 176.000 -0.010 0.000 0.984 4 Q CA 1.881 57.679 55.803 -0.009 0.000 0.846 4 Q CB -0.281 28.451 28.738 -0.008 0.000 0.902 4 Q HN 0.369 nan 8.270 nan 0.000 0.421 5 I N 0.649 121.214 120.570 -0.009 0.000 2.194 5 I HA -0.275 3.896 4.170 0.001 0.000 0.246 5 I C 2.189 178.300 176.117 -0.010 0.000 1.093 5 I CA 1.425 62.720 61.300 -0.009 0.000 1.355 5 I CB -0.277 37.719 38.000 -0.006 0.000 1.046 5 I HN 0.242 nan 8.210 nan 0.000 0.413 6 E N 0.694 120.889 120.200 -0.009 0.000 2.478 6 E HA -0.111 4.240 4.350 0.001 0.000 0.194 6 E C 1.261 177.853 176.600 -0.013 0.000 1.045 6 E CA 0.604 56.999 56.400 -0.009 0.000 0.868 6 E CB 0.098 29.795 29.700 -0.004 0.000 0.885 6 E HN 0.375 nan 8.360 nan 0.000 0.505 7 D N -0.599 119.792 120.400 -0.015 0.000 2.240 7 D HA 0.019 4.660 4.640 0.001 0.000 0.206 7 D C 1.406 177.690 176.300 -0.026 0.000 0.963 7 D CA 0.667 54.656 54.000 -0.018 0.000 0.863 7 D CB 0.304 41.096 40.800 -0.015 0.000 0.973 7 D HN 0.016 nan 8.370 nan 0.000 0.501 8 K N 0.089 120.474 120.400 -0.025 0.000 2.167 8 K HA 0.050 4.371 4.320 0.001 0.000 0.203 8 K C 1.980 178.556 176.600 -0.039 0.000 1.052 8 K CA 0.322 56.591 56.287 -0.030 0.000 0.956 8 K CB 0.130 32.616 32.500 -0.024 0.000 0.735 8 K HN 0.199 nan 8.250 nan 0.000 0.451 9 L N 1.395 122.598 121.223 -0.033 0.000 1.976 9 L HA -0.197 4.144 4.340 0.001 0.000 0.209 9 L C 2.248 179.084 176.870 -0.057 0.000 1.071 9 L CA 1.183 56.002 54.840 -0.036 0.000 0.746 9 L CB -0.462 41.584 42.059 -0.020 0.000 0.890 9 L HN 0.109 nan 8.230 nan 0.000 0.432 10 E N 0.029 120.198 120.200 -0.051 0.000 2.171 10 E HA -0.297 4.053 4.350 0.001 0.000 0.197 10 E C 1.893 178.415 176.600 -0.130 0.000 0.997 10 E CA 1.313 57.670 56.400 -0.073 0.000 0.810 10 E CB -0.268 29.407 29.700 -0.041 0.000 0.738 10 E HN 0.554 nan 8.360 nan 0.000 0.467 11 E N 0.229 120.368 120.200 -0.101 0.000 2.112 11 E HA -0.049 4.301 4.350 0.001 0.000 0.190 11 E C 2.116 178.642 176.600 -0.123 0.000 0.979 11 E CA 0.336 56.672 56.400 -0.108 0.000 0.814 11 E CB 0.034 29.692 29.700 -0.070 0.000 0.762 11 E HN 0.201 nan 8.360 nan 0.000 0.460 12 I N 0.818 121.327 120.570 -0.102 0.000 2.439 12 I HA -0.228 3.943 4.170 0.001 0.000 0.251 12 I C 2.089 178.123 176.117 -0.137 0.000 1.139 12 I CA 0.442 61.688 61.300 -0.090 0.000 1.438 12 I CB -0.071 37.895 38.000 -0.057 0.000 1.085 12 I HN 0.199 nan 8.210 nan 0.000 0.427 13 L N -0.066 121.036 121.223 -0.202 0.000 1.948 13 L HA -0.232 4.109 4.340 0.001 0.000 0.212 13 L C 2.722 179.148 176.870 -0.740 0.000 1.074 13 L CA 1.525 56.145 54.840 -0.366 0.000 0.753 13 L CB -0.802 41.060 42.059 -0.329 0.000 0.888 13 L HN 0.104 nan 8.230 nan 0.000 0.432 14 S N -0.399 114.847 115.700 -0.758 0.000 2.389 14 S HA -0.270 4.201 4.470 0.001 0.000 0.231 14 S C 1.940 176.366 174.600 -0.290 0.000 1.052 14 S CA 1.646 59.460 58.200 -0.644 0.000 1.053 14 S CB -0.269 62.752 63.200 -0.299 0.000 0.886 14 S HN 0.228 nan 8.310 nan 0.000 0.456 15 K N 1.525 121.821 120.400 -0.175 0.000 1.987 15 K HA 0.033 4.353 4.320 0.001 0.000 0.216 15 K C 1.922 178.554 176.600 0.054 0.000 1.051 15 K CA 1.182 57.450 56.287 -0.032 0.000 0.942 15 K CB -1.123 31.356 32.500 -0.035 0.000 0.722 15 K HN 0.308 nan 8.250 nan 0.000 0.444 16 L N 0.257 121.482 121.223 0.003 0.000 2.263 16 L HA -0.224 4.116 4.340 0.001 0.000 0.216 16 L C 2.080 179.059 176.870 0.180 0.000 1.111 16 L CA 1.136 56.020 54.840 0.073 0.000 0.773 16 L CB -0.493 41.603 42.059 0.061 0.000 0.906 16 L HN 0.218 nan 8.230 nan 0.000 0.439 17 Y N -1.525 118.809 120.300 0.058 0.000 2.220 17 Y HA -0.196 4.355 4.550 0.001 0.000 0.291 17 Y C 2.671 178.615 175.900 0.073 0.000 1.129 17 Y CA 0.901 59.032 58.100 0.051 0.000 1.161 17 Y CB -1.258 37.230 38.460 0.047 0.000 0.997 17 Y HN 0.194 nan 8.280 nan 0.000 0.522 18 H N 0.395 119.550 119.070 0.143 0.000 2.265 18 H HA -0.166 4.390 4.556 0.001 0.000 0.295 18 H C 2.107 177.470 175.328 0.058 0.000 1.084 18 H CA 2.398 58.492 56.048 0.077 0.000 1.261 18 H CB -0.601 29.182 29.762 0.035 0.000 1.360 18 H HN 0.234 nan 8.280 nan 0.000 0.487 19 I N 0.420 121.032 120.570 0.070 0.000 2.145 19 I HA -0.332 3.839 4.170 0.001 0.000 0.244 19 I C 2.513 178.614 176.117 -0.026 0.000 1.075 19 I CA 1.746 63.044 61.300 -0.004 0.000 1.332 19 I CB -0.508 37.524 38.000 0.053 0.000 1.033 19 I HN 0.449 nan 8.210 nan 0.000 0.410 20 E N 1.016 121.232 120.200 0.026 0.000 2.082 20 E HA -0.323 4.028 4.350 0.001 0.000 0.215 20 E C 1.862 178.450 176.600 -0.019 0.000 1.048 20 E CA 2.435 58.847 56.400 0.020 0.000 0.869 20 E CB -0.362 29.368 29.700 0.050 0.000 0.773 20 E HN 0.626 nan 8.360 nan 0.000 0.466 21 N N -0.122 118.555 118.700 -0.038 0.000 2.331 21 N HA -0.112 4.629 4.740 0.001 0.000 0.180 21 N C 1.706 177.162 175.510 -0.091 0.000 1.019 21 N CA 0.301 53.316 53.050 -0.058 0.000 0.881 21 N CB 0.044 38.503 38.487 -0.047 0.000 0.972 21 N HN 0.193 nan 8.380 nan 0.000 0.435 22 E N 0.992 121.105 120.200 -0.145 0.000 2.110 22 E HA -0.137 4.214 4.350 0.001 0.000 0.193 22 E C 1.887 178.444 176.600 -0.072 0.000 0.988 22 E CA 0.749 57.064 56.400 -0.141 0.000 0.804 22 E CB 0.024 29.611 29.700 -0.188 0.000 0.745 22 E HN 0.392 nan 8.360 nan 0.000 0.458 23 L N 0.228 121.419 121.223 -0.054 0.000 2.109 23 L HA -0.131 4.210 4.340 0.001 0.000 0.207 23 L C 2.580 179.434 176.870 -0.027 0.000 1.086 23 L CA 0.752 55.574 54.840 -0.031 0.000 0.760 23 L CB -0.424 41.624 42.059 -0.019 0.000 0.910 23 L HN 0.122 nan 8.230 nan 0.000 0.437 24 A N 0.226 123.028 122.820 -0.031 0.000 1.865 24 A HA -0.278 4.043 4.320 0.001 0.000 0.217 24 A C 2.391 179.961 177.584 -0.024 0.000 1.191 24 A CA 1.958 53.980 52.037 -0.025 0.000 0.623 24 A CB -0.594 18.390 19.000 -0.025 0.000 0.826 24 A HN 0.292 nan 8.150 nan 0.000 0.444 25 R N -0.491 119.990 120.500 -0.032 0.000 2.082 25 R HA -0.125 4.215 4.340 0.001 0.000 0.234 25 R C 2.048 178.335 176.300 -0.022 0.000 1.136 25 R CA 2.007 58.090 56.100 -0.028 0.000 0.935 25 R CB -0.492 29.785 30.300 -0.039 0.000 0.842 25 R HN 0.595 nan 8.270 nan 0.000 0.430 26 I N 0.642 121.197 120.570 -0.025 0.000 2.248 26 I HA -0.331 3.840 4.170 0.001 0.000 0.248 26 I C 2.260 178.370 176.117 -0.013 0.000 1.107 26 I CA 1.471 62.761 61.300 -0.017 0.000 1.373 26 I CB -0.235 37.755 38.000 -0.017 0.000 1.055 26 I HN 0.192 nan 8.210 nan 0.000 0.418 27 K N 0.747 121.139 120.400 -0.013 0.000 2.026 27 K HA -0.170 4.151 4.320 0.001 0.000 0.208 27 K C 2.185 178.780 176.600 -0.009 0.000 1.048 27 K CA 1.244 57.525 56.287 -0.010 0.000 0.929 27 K CB 0.011 32.505 32.500 -0.010 0.000 0.713 27 K HN 0.135 nan 8.250 nan 0.000 0.439 28 K N 0.920 121.313 120.400 -0.011 0.000 2.009 28 K HA -0.139 4.182 4.320 0.001 0.000 0.210 28 K C 2.156 178.751 176.600 -0.008 0.000 1.049 28 K CA 1.337 57.618 56.287 -0.009 0.000 0.929 28 K CB -0.716 31.778 32.500 -0.010 0.000 0.714 28 K HN 0.182 nan 8.250 nan 0.000 0.440 29 L N 0.740 121.958 121.223 -0.008 0.000 2.051 29 L HA -0.216 4.125 4.340 0.001 0.000 0.214 29 L C 2.476 179.342 176.870 -0.005 0.000 1.076 29 L CA 1.334 56.169 54.840 -0.007 0.000 0.758 29 L CB -0.573 41.482 42.059 -0.007 0.000 0.890 29 L HN 0.117 nan 8.230 nan 0.000 0.433 30 L N -1.387 119.833 121.223 -0.006 0.000 2.492 30 L HA 0.176 4.517 4.340 0.001 0.000 0.223 30 L C 0.901 177.768 176.870 -0.004 0.000 1.132 30 L CA 0.342 55.179 54.840 -0.005 0.000 0.850 30 L CB -0.019 42.038 42.059 -0.005 0.000 0.966 30 L HN 0.428 nan 8.230 nan 0.000 0.454 31 G N 0.000 108.797 108.800 -0.005 0.000 5.446 31 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 31 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 31 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925