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 2k8x_1_B DATA FIRST_RESID 0 DATA SEQUENCE GAGSSSLEAV RRKIRSLQEQ NYHLENEVAR LKKLVGER 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.900 174.900 -0.001 0.000 0.946 0 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1 A N -0.377 122.443 122.820 -0.001 0.000 2.925 1 A HA -0.276 4.043 4.320 -0.001 0.000 0.265 1 A C -0.295 177.289 177.584 -0.001 0.000 1.419 1 A CA 0.447 52.484 52.037 -0.001 0.000 0.807 1 A CB -1.262 17.737 19.000 -0.001 0.000 1.043 1 A HN 0.416 8.566 8.150 -0.001 0.000 0.600 2 G N -2.323 106.476 108.800 -0.001 0.000 2.535 2 G HA2 0.137 4.096 3.960 -0.001 0.000 0.282 2 G HA3 0.137 4.096 3.960 -0.001 0.000 0.282 2 G C 0.258 175.158 174.900 -0.001 0.000 1.350 2 G CA -1.623 43.477 45.100 -0.001 0.000 1.039 2 G HN -0.257 8.011 8.290 -0.001 0.022 0.509 3 S N -1.300 114.400 115.700 -0.001 0.000 2.442 3 S HA -0.283 4.186 4.470 -0.001 0.000 0.236 3 S C 1.967 176.566 174.600 -0.000 0.000 1.007 3 S CA 2.684 60.884 58.200 -0.001 0.000 0.965 3 S CB -0.010 63.190 63.200 -0.001 0.000 0.773 3 S HN 0.285 8.594 8.310 -0.001 0.000 0.504 4 S N 1.488 117.188 115.700 -0.000 0.000 2.402 4 S HA -0.125 4.345 4.470 0.000 0.000 0.229 4 S C 1.320 175.920 174.600 0.000 0.000 1.021 4 S CA 2.702 60.902 58.200 -0.000 0.000 0.974 4 S CB -0.339 62.861 63.200 0.000 0.000 0.800 4 S HN 0.160 8.431 8.310 -0.000 0.038 0.484 5 S N 1.663 117.363 115.700 -0.000 0.000 2.387 5 S HA -0.000 4.470 4.470 0.000 0.000 0.221 5 S C 1.359 175.958 174.600 -0.001 0.000 1.041 5 S CA 2.256 60.456 58.200 -0.000 0.000 0.959 5 S CB 0.397 63.597 63.200 -0.000 0.000 0.843 5 S HN -0.552 7.612 8.310 -0.000 0.145 0.488 6 L N 1.318 122.540 121.223 -0.001 0.000 1.933 6 L HA -0.474 3.865 4.340 -0.002 0.000 0.220 6 L C 1.559 178.428 176.870 -0.001 0.000 1.078 6 L CA 3.663 58.502 54.840 -0.002 0.000 0.773 6 L CB -0.523 41.535 42.059 -0.002 0.000 0.890 6 L HN -0.191 8.039 8.230 -0.001 0.000 0.434 7 E N -1.430 118.770 120.200 -0.001 0.000 2.051 7 E HA -0.440 3.909 4.350 -0.001 0.000 0.192 7 E C 1.951 178.551 176.600 0.000 0.000 0.991 7 E CA 3.256 59.655 56.400 -0.001 0.000 0.799 7 E CB -0.316 29.384 29.700 -0.000 0.000 0.748 7 E HN -0.519 7.841 8.360 -0.001 0.000 0.449 8 A N -0.715 122.105 122.820 0.000 0.000 1.869 8 A HA -0.252 4.069 4.320 0.002 0.000 0.218 8 A C 2.510 180.095 177.584 0.001 0.000 1.203 8 A CA 2.989 55.027 52.037 0.001 0.000 0.638 8 A CB -0.868 18.132 19.000 0.001 0.000 0.831 8 A HN -0.006 8.144 8.150 0.000 0.000 0.450 9 V N -1.369 118.546 119.914 0.001 0.000 2.323 9 V HA -0.406 3.715 4.120 0.002 0.000 0.244 9 V C 1.781 177.876 176.094 0.001 0.000 1.041 9 V CA 4.185 66.486 62.300 0.001 0.000 1.025 9 V CB -0.526 31.297 31.823 0.000 0.000 0.656 9 V HN -0.642 7.548 8.190 0.000 0.000 0.451 10 R N -0.067 120.432 120.500 -0.001 0.000 2.083 10 R HA -0.385 3.954 4.340 -0.003 0.000 0.237 10 R C 1.981 178.281 176.300 -0.001 0.000 1.137 10 R CA 3.253 59.352 56.100 -0.002 0.000 0.951 10 R CB -0.295 30.003 30.300 -0.003 0.000 0.851 10 R HN 0.003 8.273 8.270 -0.001 0.000 0.434 11 R N -1.389 119.112 120.500 0.001 0.000 2.096 11 R HA -0.348 3.993 4.340 0.002 0.000 0.240 11 R C 2.074 178.377 176.300 0.005 0.000 1.139 11 R CA 3.367 59.468 56.100 0.002 0.000 0.952 11 R CB -0.820 29.481 30.300 0.003 0.000 0.854 11 R HN 0.287 8.450 8.270 0.000 0.107 0.436 12 K N -1.995 118.408 120.400 0.005 0.000 1.985 12 K HA -0.291 4.034 4.320 0.009 0.000 0.210 12 K C 2.570 179.175 176.600 0.008 0.000 1.047 12 K CA 3.445 59.737 56.287 0.007 0.000 0.932 12 K CB -0.256 32.248 32.500 0.007 0.000 0.716 12 K HN -0.736 7.516 8.250 0.004 0.000 0.439 13 I N -3.678 116.895 120.570 0.005 0.000 2.454 13 I HA -0.369 3.805 4.170 0.008 0.000 0.254 13 I C 1.697 177.815 176.117 0.003 0.000 1.156 13 I CA 2.889 64.192 61.300 0.005 0.000 1.433 13 I CB -0.770 37.231 38.000 0.001 0.000 1.082 13 I HN -0.181 8.031 8.210 0.004 0.000 0.432 14 R N 0.832 121.332 120.500 0.000 0.000 2.070 14 R HA -0.357 3.975 4.340 -0.012 0.000 0.232 14 R C 2.169 178.473 176.300 0.006 0.000 1.138 14 R CA 3.148 59.245 56.100 -0.004 0.000 0.936 14 R CB -0.707 29.591 30.300 -0.004 0.000 0.839 14 R HN 0.233 8.481 8.270 0.001 0.023 0.429 15 S N 0.506 116.215 115.700 0.015 0.000 2.382 15 S HA -0.285 4.206 4.470 0.036 0.000 0.228 15 S C 2.226 176.850 174.600 0.039 0.000 1.027 15 S CA 3.912 62.130 58.200 0.029 0.000 0.991 15 S CB -0.221 62.995 63.200 0.026 0.000 0.823 15 S HN -0.412 7.905 8.310 0.012 0.000 0.469 16 L N 0.740 121.981 121.223 0.030 0.000 2.012 16 L HA -0.500 3.863 4.340 0.039 0.000 0.210 16 L C 1.835 178.733 176.870 0.046 0.000 1.073 16 L CA 3.438 58.299 54.840 0.035 0.000 0.748 16 L CB -0.679 41.394 42.059 0.024 0.000 0.891 16 L HN 0.244 8.487 8.230 0.022 0.000 0.431 17 Q N -2.263 117.557 119.800 0.033 0.000 2.020 17 Q HA -0.430 3.938 4.340 0.047 0.000 0.202 17 Q C 2.443 178.480 176.000 0.063 0.000 0.982 17 Q CA 3.312 59.135 55.803 0.033 0.000 0.838 17 Q CB -0.343 28.389 28.738 -0.010 0.000 0.899 17 Q HN -0.478 7.804 8.270 0.020 0.000 0.423 18 E N -0.659 119.570 120.200 0.049 0.000 2.058 18 E HA -0.428 3.932 4.350 0.018 0.000 0.194 18 E C 2.249 178.984 176.600 0.225 0.000 0.997 18 E CA 3.294 59.752 56.400 0.095 0.000 0.801 18 E CB -0.099 29.658 29.700 0.095 0.000 0.746 18 E HN -0.583 7.795 8.360 0.030 0.000 0.450 19 Q N 0.109 120.013 119.800 0.173 0.000 2.002 19 Q HA -0.344 4.121 4.340 0.209 0.000 0.204 19 Q C 2.570 178.669 176.000 0.166 0.000 0.988 19 Q CA 2.960 58.864 55.803 0.169 0.000 0.843 19 Q CB -0.311 28.483 28.738 0.094 0.000 0.908 19 Q HN 0.396 8.628 8.270 0.118 0.109 0.420 20 N N -0.748 118.025 118.700 0.122 0.000 2.331 20 N HA -0.277 4.507 4.740 0.073 0.000 0.180 20 N C 2.131 177.699 175.510 0.097 0.000 1.019 20 N CA 3.102 56.207 53.050 0.091 0.000 0.881 20 N CB 0.278 38.805 38.487 0.067 0.000 0.972 20 N HN -0.468 7.977 8.380 0.108 0.000 0.435 21 Y N 2.652 122.940 120.300 -0.019 0.000 2.097 21 Y HA -0.526 3.986 4.550 -0.064 0.000 0.282 21 Y C 1.900 177.744 175.900 -0.095 0.000 1.152 21 Y CA 4.779 62.827 58.100 -0.088 0.000 1.136 21 Y CB -0.131 38.227 38.460 -0.171 0.000 0.975 21 Y HN 0.330 8.635 8.280 0.222 0.108 0.498 22 H N -1.166 117.939 119.070 0.058 0.000 2.353 22 H HA -0.360 4.131 4.556 -0.109 0.000 0.300 22 H C 2.516 177.801 175.328 -0.071 0.000 1.090 22 H CA 4.607 60.638 56.048 -0.029 0.000 1.327 22 H CB -0.068 29.724 29.762 0.050 0.000 1.383 22 H HN -0.477 7.915 8.280 0.185 0.000 0.508 23 L N -1.265 120.010 121.223 0.086 0.000 2.012 23 L HA -0.493 3.868 4.340 0.036 0.000 0.210 23 L C 1.693 178.548 176.870 -0.025 0.000 1.073 23 L CA 3.340 58.198 54.840 0.031 0.000 0.748 23 L CB -0.482 41.598 42.059 0.036 0.000 0.891 23 L HN -0.163 8.066 8.230 0.127 0.077 0.431 24 E N -0.702 119.460 120.200 -0.064 0.000 2.085 24 E HA -0.476 3.840 4.350 -0.057 0.000 0.194 24 E C 2.365 178.884 176.600 -0.135 0.000 0.994 24 E CA 3.544 59.887 56.400 -0.095 0.000 0.801 24 E CB -0.344 29.290 29.700 -0.111 0.000 0.743 24 E HN 0.399 8.615 8.360 -0.054 0.112 0.453 25 N N -0.524 118.043 118.700 -0.223 0.000 2.104 25 N HA -0.384 4.229 4.740 -0.212 0.000 0.190 25 N C 1.938 177.389 175.510 -0.099 0.000 1.024 25 N CA 3.144 56.067 53.050 -0.212 0.000 0.853 25 N CB -0.003 38.302 38.487 -0.302 0.000 1.008 25 N HN -0.146 8.061 8.380 -0.289 0.000 0.424 26 E N 0.973 121.138 120.200 -0.058 0.000 2.031 26 E HA -0.333 4.005 4.350 -0.020 0.000 0.193 26 E C 2.404 178.987 176.600 -0.029 0.000 0.994 26 E CA 3.199 59.584 56.400 -0.026 0.000 0.800 26 E CB 0.081 29.778 29.700 -0.005 0.000 0.752 26 E HN -0.224 8.028 8.360 -0.056 0.075 0.447 27 V N 0.045 119.939 119.914 -0.032 0.000 2.282 27 V HA -0.515 3.594 4.120 -0.019 0.000 0.249 27 V C 1.986 178.062 176.094 -0.030 0.000 1.057 27 V CA 3.673 65.957 62.300 -0.027 0.000 1.032 27 V CB -1.062 30.745 31.823 -0.026 0.000 0.645 27 V HN 0.122 8.290 8.190 -0.036 0.000 0.447 28 A N -0.433 122.361 122.820 -0.043 0.000 1.859 28 A HA -0.424 3.876 4.320 -0.034 0.000 0.217 28 A C 2.283 179.849 177.584 -0.030 0.000 1.198 28 A CA 3.509 55.522 52.037 -0.040 0.000 0.629 28 A CB -0.814 18.152 19.000 -0.056 0.000 0.830 28 A HN 0.402 8.511 8.150 -0.057 0.007 0.446 29 R N -2.280 118.202 120.500 -0.030 0.000 2.092 29 R HA -0.230 4.099 4.340 -0.019 0.000 0.231 29 R C 2.652 178.942 176.300 -0.016 0.000 1.119 29 R CA 1.779 57.867 56.100 -0.021 0.000 0.970 29 R CB -0.496 29.793 30.300 -0.019 0.000 0.864 29 R HN -0.766 7.481 8.270 -0.037 0.000 0.440 30 L N -0.442 120.771 121.223 -0.016 0.000 2.017 30 L HA -0.368 3.966 4.340 -0.010 0.000 0.208 30 L C 1.818 178.681 176.870 -0.011 0.000 1.073 30 L CA 3.794 58.627 54.840 -0.012 0.000 0.745 30 L CB -0.507 41.545 42.059 -0.011 0.000 0.894 30 L HN 0.130 8.348 8.230 -0.019 0.000 0.432 31 K N -1.806 118.586 120.400 -0.012 0.000 2.148 31 K HA -0.341 3.974 4.320 -0.009 0.000 0.204 31 K C 2.410 179.004 176.600 -0.010 0.000 1.050 31 K CA 2.671 58.952 56.287 -0.011 0.000 0.942 31 K CB -0.919 31.574 32.500 -0.012 0.000 0.724 31 K HN 0.463 8.597 8.250 -0.015 0.107 0.446 32 K N 0.165 120.558 120.400 -0.011 0.000 2.103 32 K HA -0.237 4.078 4.320 -0.009 0.000 0.204 32 K C 2.002 178.597 176.600 -0.008 0.000 1.052 32 K CA 2.832 59.113 56.287 -0.010 0.000 0.945 32 K CB 0.107 32.600 32.500 -0.011 0.000 0.722 32 K HN -0.599 7.546 8.250 -0.013 0.097 0.443 33 L N 0.028 121.246 121.223 -0.008 0.000 2.046 33 L HA -0.259 4.078 4.340 -0.006 0.000 0.208 33 L C 1.410 178.277 176.870 -0.005 0.000 1.077 33 L CA 2.991 57.827 54.840 -0.006 0.000 0.747 33 L CB -0.240 41.816 42.059 -0.006 0.000 0.896 33 L HN 0.002 8.134 8.230 -0.009 0.093 0.432 34 V N -3.064 116.847 119.914 -0.006 0.000 2.719 34 V HA -0.264 3.854 4.120 -0.004 0.000 0.252 34 V C 1.252 177.343 176.094 -0.004 0.000 1.065 34 V CA 2.324 64.621 62.300 -0.005 0.000 1.086 34 V CB 0.046 31.866 31.823 -0.005 0.000 0.700 34 V HN -0.397 7.789 8.190 -0.006 0.000 0.467 35 G N -1.074 107.723 108.800 -0.005 0.000 2.404 35 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.214 35 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.214 35 G C -0.197 174.701 174.900 -0.004 0.000 1.189 35 G CA 0.545 45.642 45.100 -0.004 0.000 0.789 35 G HN -0.714 7.491 8.290 -0.006 0.081 0.533 36 E N 2.473 122.671 120.200 -0.004 0.000 1.802 36 E HA -0.017 4.331 4.350 -0.003 0.000 0.265 36 E C -1.042 175.556 176.600 -0.003 0.000 1.168 36 E CA -0.984 55.414 56.400 -0.004 0.000 1.033 36 E CB -0.545 29.153 29.700 -0.004 0.000 1.095 36 E HN -0.018 8.226 8.360 -0.005 0.113 0.436 37 R N 0.000 120.498 120.500 -0.003 0.000 0.000 37 R HA 0.000 4.338 4.340 -0.003 0.000 0.000 37 R CA 0.000 56.098 56.100 -0.003 0.000 0.000 37 R CB 0.000 30.299 30.300 -0.003 0.000 0.000 37 R HN 0.000 8.244 8.270 -0.003 0.024 0.000