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 3lww_1_D DATA FIRST_RESID 39 DATA SEQUENCE EQSERRRRLL ELQKSKRLDY VNHARR 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.600 176.600 -0.000 0.000 1.382 39 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 39 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 40 Q N 0.736 120.536 119.800 -0.001 0.000 2.079 40 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 40 Q C 1.635 177.635 176.000 -0.001 0.000 0.974 40 Q CA 2.448 58.251 55.803 -0.001 0.000 0.840 40 Q CB -0.761 27.976 28.738 -0.001 0.000 0.898 40 Q HN 0.555 nan 8.270 nan 0.000 0.430 41 S N 0.057 115.756 115.700 -0.001 0.000 2.603 41 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 41 S C 1.581 176.180 174.600 -0.001 0.000 0.972 41 S CA 0.550 58.750 58.200 -0.001 0.000 0.935 41 S CB 0.164 63.364 63.200 -0.001 0.000 0.769 41 S HN 0.250 nan 8.310 nan 0.000 0.536 42 E N 2.170 122.370 120.200 -0.000 0.000 2.075 42 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 42 E C 2.192 178.792 176.600 -0.000 0.000 0.969 42 E CA 0.368 56.767 56.400 -0.000 0.000 0.815 42 E CB -0.216 29.484 29.700 -0.000 0.000 0.776 42 E HN 0.580 nan 8.360 nan 0.000 0.457 43 R N 0.615 121.114 120.500 -0.000 0.000 2.081 43 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 43 R C 2.474 178.774 176.300 -0.001 0.000 1.131 43 R CA 1.403 57.503 56.100 -0.001 0.000 0.960 43 R CB 0.002 30.301 30.300 -0.001 0.000 0.856 43 R HN 0.031 nan 8.270 nan 0.000 0.436 44 R N -0.087 120.412 120.500 -0.001 0.000 2.112 44 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 44 R C 2.420 178.719 176.300 -0.001 0.000 1.137 44 R CA 2.179 58.278 56.100 -0.002 0.000 0.944 44 R CB -0.403 29.896 30.300 -0.002 0.000 0.857 44 R HN 0.221 nan 8.270 nan 0.000 0.435 45 R N 0.035 120.535 120.500 -0.001 0.000 2.120 45 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 45 R C 2.363 178.663 176.300 0.000 0.000 1.123 45 R CA 1.220 57.320 56.100 -0.000 0.000 0.975 45 R CB -0.201 30.099 30.300 0.000 0.000 0.866 45 R HN 0.161 nan 8.270 nan 0.000 0.446 46 R N 0.444 120.944 120.500 0.000 0.000 2.148 46 R HA -0.080 4.260 4.340 -0.000 0.000 0.223 46 R C 1.951 178.251 176.300 0.000 0.000 1.088 46 R CA 0.759 56.860 56.100 0.001 0.000 0.985 46 R CB -0.050 30.250 30.300 0.001 0.000 0.880 46 R HN 0.120 nan 8.270 nan 0.000 0.451 47 L N 0.415 121.638 121.223 -0.001 0.000 2.095 47 L HA -0.018 4.322 4.340 -0.000 0.000 0.204 47 L C 1.890 178.759 176.870 -0.002 0.000 1.080 47 L CA 1.444 56.283 54.840 -0.001 0.000 0.759 47 L CB -0.429 41.628 42.059 -0.002 0.000 0.914 47 L HN 0.229 nan 8.230 nan 0.000 0.439 48 L N -0.564 120.658 121.223 -0.002 0.000 2.042 48 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 48 L C 2.534 179.404 176.870 -0.000 0.000 1.076 48 L CA 1.783 56.622 54.840 -0.002 0.000 0.749 48 L CB -0.214 41.844 42.059 -0.002 0.000 0.893 48 L HN 0.449 nan 8.230 nan 0.000 0.432 49 E N -0.467 119.734 120.200 0.001 0.000 2.058 49 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 49 E C 2.085 178.688 176.600 0.005 0.000 0.997 49 E CA 1.525 57.927 56.400 0.003 0.000 0.801 49 E CB -0.070 29.632 29.700 0.003 0.000 0.746 49 E HN 0.321 nan 8.360 nan 0.000 0.450 50 L N 1.123 122.348 121.223 0.004 0.000 2.056 50 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 50 L C 2.073 178.946 176.870 0.006 0.000 1.078 50 L CA 1.710 56.553 54.840 0.005 0.000 0.749 50 L CB -0.355 41.707 42.059 0.004 0.000 0.901 50 L HN 0.112 nan 8.230 nan 0.000 0.433 51 Q N -0.451 119.350 119.800 0.001 0.000 2.061 51 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 51 Q C 2.133 178.133 176.000 0.000 0.000 0.984 51 Q CA 2.139 57.940 55.803 -0.003 0.000 0.846 51 Q CB -0.186 28.547 28.738 -0.008 0.000 0.902 51 Q HN 0.530 nan 8.270 nan 0.000 0.421 52 K N -0.036 120.366 120.400 0.003 0.000 2.155 52 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 52 K C 2.236 178.846 176.600 0.016 0.000 1.052 52 K CA 1.089 57.381 56.287 0.007 0.000 0.948 52 K CB 0.076 32.580 32.500 0.006 0.000 0.728 52 K HN -0.003 nan 8.250 nan 0.000 0.448 53 S N 1.291 117.001 115.700 0.016 0.000 2.383 53 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 53 S C 1.790 176.410 174.600 0.034 0.000 1.026 53 S CA 1.085 59.298 58.200 0.022 0.000 0.981 53 S CB 0.004 63.215 63.200 0.017 0.000 0.818 53 S HN 0.247 nan 8.310 nan 0.000 0.472 54 K N 0.907 121.326 120.400 0.032 0.000 2.418 54 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 54 K C 2.264 178.906 176.600 0.070 0.000 1.035 54 K CA 0.166 56.482 56.287 0.048 0.000 1.003 54 K CB 0.089 32.608 32.500 0.032 0.000 0.793 54 K HN 0.134 nan 8.250 nan 0.000 0.494 55 R N 0.298 120.825 120.500 0.045 0.000 2.062 55 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 55 R C 2.019 178.376 176.300 0.095 0.000 1.125 55 R CA 0.627 56.755 56.100 0.047 0.000 0.966 55 R CB -0.082 30.227 30.300 0.015 0.000 0.861 55 R HN 0.143 nan 8.270 nan 0.000 0.433 56 L N 1.882 123.147 121.223 0.071 0.000 1.970 56 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 56 L C 1.612 178.537 176.870 0.092 0.000 1.071 56 L CA 2.022 56.904 54.840 0.070 0.000 0.751 56 L CB -1.264 40.823 42.059 0.046 0.000 0.889 56 L HN 0.223 nan 8.230 nan 0.000 0.432 57 D N -1.579 118.873 120.400 0.087 0.000 2.158 57 D HA -0.282 4.358 4.640 -0.000 0.000 0.197 57 D C 2.001 178.368 176.300 0.111 0.000 0.995 57 D CA 1.432 55.481 54.000 0.081 0.000 0.846 57 D CB -0.308 40.530 40.800 0.064 0.000 0.941 57 D HN 0.429 nan 8.370 nan 0.000 0.456 58 Y N 1.031 121.349 120.300 0.030 0.000 2.153 58 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 58 Y C 2.311 178.255 175.900 0.073 0.000 1.127 58 Y CA 1.044 59.169 58.100 0.041 0.000 1.131 58 Y CB -0.122 38.350 38.460 0.020 0.000 0.995 58 Y HN -0.207 nan 8.280 nan 0.000 0.505 59 V N 1.037 121.137 119.914 0.310 0.000 2.594 59 V HA -0.312 3.808 4.120 -0.000 0.000 0.253 59 V C 1.789 177.943 176.094 0.100 0.000 1.069 59 V CA 1.945 64.367 62.300 0.204 0.000 1.082 59 V CB -0.738 31.169 31.823 0.140 0.000 0.680 59 V HN 0.472 nan 8.190 nan 0.000 0.469 60 N N -0.621 118.129 118.700 0.083 0.000 2.309 60 N HA -0.147 4.593 4.740 -0.000 0.000 0.182 60 N C 1.830 177.357 175.510 0.028 0.000 1.018 60 N CA 1.098 54.175 53.050 0.046 0.000 0.876 60 N CB -0.432 38.083 38.487 0.046 0.000 0.972 60 N HN 0.639 nan 8.380 nan 0.000 0.434 61 H N -0.024 118.998 119.070 -0.079 0.000 2.470 61 H HA 0.179 4.735 4.556 -0.000 0.000 0.289 61 H C 1.258 176.515 175.328 -0.117 0.000 1.033 61 H CA 1.046 57.020 56.048 -0.124 0.000 1.331 61 H CB 0.390 30.022 29.762 -0.216 0.000 1.414 61 H HN 0.136 nan 8.280 nan 0.000 0.545 62 A N 0.722 123.498 122.820 -0.074 0.000 2.169 62 A HA 0.045 4.365 4.320 -0.000 0.000 0.212 62 A C 2.393 179.937 177.584 -0.067 0.000 1.153 62 A CA 0.102 52.098 52.037 -0.068 0.000 0.756 62 A CB -0.187 18.841 19.000 0.047 0.000 0.813 62 A HN 0.309 nan 8.150 nan 0.000 0.471 63 R N -0.907 119.557 120.500 -0.059 0.000 2.156 63 R HA 0.160 4.500 4.340 -0.000 0.000 0.207 63 R C 0.393 176.652 176.300 -0.069 0.000 1.040 63 R CA 0.573 56.648 56.100 -0.043 0.000 1.013 63 R CB 0.195 30.487 30.300 -0.014 0.000 0.931 63 R HN 0.401 nan 8.270 nan 0.000 0.465 64 R N 0.000 120.435 120.500 -0.108 0.000 2.786 64 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 64 R CA 0.000 56.036 56.100 -0.106 0.000 0.921 64 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535