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 3i55_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.038 176.117 -0.131 0.000 1.063 12 I CA 0.000 61.240 61.300 -0.101 0.000 1.566 12 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 13 P HA 0.020 nan 4.420 nan 0.000 0.263 13 P C 0.905 178.028 177.300 -0.294 0.000 1.175 13 P CA 0.477 63.464 63.100 -0.189 0.000 0.761 13 P CB 0.845 32.393 31.700 -0.254 0.000 0.794 14 E N 2.328 122.467 120.200 -0.101 0.000 2.051 14 E HA -0.179 4.171 4.350 0.000 0.000 0.192 14 E C 1.791 178.342 176.600 -0.082 0.000 0.991 14 E CA 1.202 57.565 56.400 -0.063 0.000 0.799 14 E CB -0.340 29.382 29.700 0.036 0.000 0.748 14 E HN 0.715 nan 8.360 nan 0.000 0.449 15 W N 1.796 123.096 121.300 -0.000 0.000 2.341 15 W HA -0.177 4.483 4.660 -0.000 0.000 0.283 15 W C 1.265 177.784 176.519 -0.000 0.000 1.215 15 W CA 0.703 58.048 57.345 -0.000 0.000 1.211 15 W CB -0.583 28.877 29.460 -0.000 0.000 1.131 15 W HN -0.042 nan 8.180 nan 0.000 0.552 16 K N 0.702 120.477 120.400 -1.041 0.000 2.062 16 K HA -0.143 4.177 4.320 0.000 0.000 0.205 16 K C 2.422 178.800 176.600 -0.370 0.000 1.051 16 K CA 1.898 57.626 56.287 -0.932 0.000 0.941 16 K CB -0.240 31.622 32.500 -1.063 0.000 0.719 16 K HN 0.243 nan 8.250 nan 0.000 0.440 17 Q N 0.656 120.290 119.800 -0.277 0.000 2.020 17 Q HA -0.144 4.196 4.340 0.000 0.000 0.198 17 Q C 1.861 177.815 176.000 -0.075 0.000 0.974 17 Q CA 1.267 56.984 55.803 -0.144 0.000 0.829 17 Q CB -0.023 28.648 28.738 -0.111 0.000 0.894 17 Q HN 0.316 nan 8.270 nan 0.000 0.433 18 E N 0.514 120.689 120.200 -0.042 0.000 2.273 18 E HA -0.249 4.101 4.350 0.000 0.000 0.198 18 E C 1.775 178.393 176.600 0.030 0.000 1.002 18 E CA 1.174 57.582 56.400 0.013 0.000 0.828 18 E CB 0.074 29.807 29.700 0.055 0.000 0.747 18 E HN 0.262 nan 8.360 nan 0.000 0.491 19 E N 0.357 120.574 120.200 0.030 0.000 2.060 19 E HA -0.090 4.260 4.350 0.000 0.000 0.189 19 E C 1.968 178.576 176.600 0.014 0.000 0.974 19 E CA 0.625 57.057 56.400 0.054 0.000 0.808 19 E CB -0.015 29.752 29.700 0.112 0.000 0.768 19 E HN -0.009 nan 8.360 nan 0.000 0.453 20 V N 2.062 121.962 119.914 -0.025 0.000 2.453 20 V HA -0.295 3.825 4.120 0.000 0.000 0.252 20 V C 1.657 177.743 176.094 -0.014 0.000 1.068 20 V CA 2.178 64.461 62.300 -0.028 0.000 1.070 20 V CB -0.622 31.169 31.823 -0.053 0.000 0.664 20 V HN 0.344 nan 8.190 nan 0.000 0.461 21 D N 0.552 120.946 120.400 -0.010 0.000 2.084 21 D HA -0.073 4.567 4.640 0.000 0.000 0.199 21 D C 2.315 178.619 176.300 0.006 0.000 0.981 21 D CA 1.609 55.607 54.000 -0.003 0.000 0.841 21 D CB -0.455 40.344 40.800 -0.002 0.000 0.997 21 D HN 0.412 nan 8.370 nan 0.000 0.454 22 A N 1.036 123.865 122.820 0.015 0.000 2.054 22 A HA -0.219 4.101 4.320 0.000 0.000 0.223 22 A C 2.320 179.914 177.584 0.017 0.000 1.169 22 A CA 1.235 53.283 52.037 0.020 0.000 0.655 22 A CB -0.829 18.190 19.000 0.032 0.000 0.812 22 A HN 0.238 nan 8.150 nan 0.000 0.462 23 I N -0.926 119.653 120.570 0.015 0.000 2.130 23 I HA -0.161 4.009 4.170 0.000 0.000 0.234 23 I C 2.218 178.340 176.117 0.007 0.000 1.067 23 I CA 1.074 62.381 61.300 0.013 0.000 1.339 23 I CB -0.641 37.365 38.000 0.011 0.000 1.073 23 I HN 0.113 nan 8.210 nan 0.000 0.405 24 V N 1.219 121.135 119.914 0.003 0.000 2.636 24 V HA -0.311 3.809 4.120 0.000 0.000 0.258 24 V C 2.346 178.442 176.094 0.002 0.000 1.092 24 V CA 2.023 64.323 62.300 0.000 0.000 1.110 24 V CB -0.979 30.842 31.823 -0.004 0.000 0.685 24 V HN 0.463 nan 8.190 nan 0.000 0.481 25 E N 0.556 120.759 120.200 0.005 0.000 1.998 25 E HA -0.225 4.125 4.350 0.000 0.000 0.196 25 E C 2.170 178.773 176.600 0.006 0.000 1.003 25 E CA 1.847 58.251 56.400 0.005 0.000 0.829 25 E CB -0.314 29.391 29.700 0.008 0.000 0.777 25 E HN 0.506 nan 8.360 nan 0.000 0.460 26 M N 0.074 119.678 119.600 0.007 0.000 2.279 26 M HA -0.109 4.371 4.480 0.000 0.000 0.264 26 M C 2.172 178.475 176.300 0.005 0.000 1.062 26 M CA 1.004 56.308 55.300 0.007 0.000 1.099 26 M CB -0.226 32.379 32.600 0.009 0.000 1.394 26 M HN 0.244 nan 8.290 nan 0.000 0.426 27 I N 0.166 120.739 120.570 0.005 0.000 2.286 27 I HA -0.281 3.889 4.170 0.000 0.000 0.248 27 I C 2.125 178.244 176.117 0.003 0.000 1.115 27 I CA 1.454 62.756 61.300 0.004 0.000 1.392 27 I CB -0.404 37.597 38.000 0.002 0.000 1.065 27 I HN 0.370 nan 8.210 nan 0.000 0.418 28 E N 0.378 120.579 120.200 0.002 0.000 2.152 28 E HA -0.080 4.270 4.350 0.000 0.000 0.192 28 E C 1.177 177.778 176.600 0.002 0.000 0.983 28 E CA 0.930 57.331 56.400 0.002 0.000 0.818 28 E CB 0.069 29.770 29.700 0.001 0.000 0.758 28 E HN 0.512 nan 8.360 nan 0.000 0.467 64 N N 0.073 118.790 118.700 0.029 0.000 2.132 64 N HA -0.262 4.478 4.740 0.000 0.000 0.191 64 N C 1.330 176.848 175.510 0.012 0.000 1.015 64 N CA 2.167 55.228 53.050 0.018 0.000 0.864 64 N CB -0.020 38.477 38.487 0.016 0.000 1.006 64 N HN 0.642 nan 8.380 nan 0.000 0.430 65 T N 0.254 114.816 114.554 0.013 0.000 2.737 65 T HA -0.050 4.300 4.350 0.000 0.000 0.265 65 T C 1.876 176.572 174.700 -0.007 0.000 1.038 65 T CA 0.704 62.805 62.100 0.001 0.000 1.144 65 T CB -0.590 68.277 68.868 -0.001 0.000 0.866 65 T HN 0.153 nan 8.240 nan 0.000 0.434 66 L N 0.290 121.512 121.223 -0.002 0.000 2.549 66 L HA 0.146 4.486 4.340 0.000 0.000 0.229 66 L C 2.295 179.163 176.870 -0.004 0.000 1.158 66 L CA 0.534 55.367 54.840 -0.013 0.000 0.842 66 L CB -0.489 41.571 42.059 0.001 0.000 0.952 66 L HN 0.313 nan 8.230 nan 0.000 0.452 67 L N -1.335 119.890 121.223 0.004 0.000 2.262 67 L HA -0.014 4.326 4.340 0.000 0.000 0.197 67 L C 2.316 179.186 176.870 -0.001 0.000 1.073 67 L CA 0.462 55.305 54.840 0.005 0.000 0.800 67 L CB -0.386 41.679 42.059 0.010 0.000 0.987 67 L HN 0.144 nan 8.230 nan 0.000 0.470 68 E N 0.546 120.745 120.200 -0.002 0.000 2.086 68 E HA -0.306 4.044 4.350 0.000 0.000 0.200 68 E C 2.214 178.809 176.600 -0.008 0.000 1.012 68 E CA 1.510 57.908 56.400 -0.004 0.000 0.812 68 E CB -0.144 29.554 29.700 -0.004 0.000 0.743 68 E HN 0.287 nan 8.360 nan 0.000 0.453 69 R N 0.509 121.001 120.500 -0.013 0.000 2.070 69 R HA -0.103 4.237 4.340 0.000 0.000 0.233 69 R C 2.233 178.523 176.300 -0.017 0.000 1.137 69 R CA 1.330 57.418 56.100 -0.019 0.000 0.945 69 R CB -0.265 30.017 30.300 -0.030 0.000 0.845 69 R HN 0.152 nan 8.270 nan 0.000 0.430 70 A N 0.315 123.126 122.820 -0.015 0.000 2.225 70 A HA -0.067 4.253 4.320 0.000 0.000 0.215 70 A C 1.827 179.406 177.584 -0.007 0.000 1.164 70 A CA 0.935 52.966 52.037 -0.011 0.000 0.710 70 A CB -0.271 18.725 19.000 -0.007 0.000 0.780 70 A HN 0.317 nan 8.150 nan 0.000 0.473 71 L N -1.454 119.765 121.223 -0.006 0.000 2.265 71 L HA 0.007 4.347 4.340 0.000 0.000 0.195 71 L C 1.653 178.519 176.870 -0.006 0.000 1.083 71 L CA 0.553 55.391 54.840 -0.004 0.000 0.798 71 L CB -0.573 41.485 42.059 -0.003 0.000 0.989 71 L HN 0.180 nan 8.230 nan 0.000 0.472 72 D N 0.693 121.089 120.400 -0.007 0.000 2.332 72 D HA -0.150 4.490 4.640 0.000 0.000 0.209 72 D C 0.256 176.552 176.300 -0.008 0.000 0.988 72 D CA 1.182 55.177 54.000 -0.008 0.000 0.912 72 D CB -0.364 40.430 40.800 -0.010 0.000 0.899 72 D HN 0.400 nan 8.370 nan 0.000 0.477 73 D N 0.000 120.395 120.400 -0.009 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.995 54.000 -0.008 0.000 0.000 73 D CB 0.000 40.794 40.800 -0.010 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000