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 1etf_1_B DATA FIRST_RESID 33 DATA SEQUENCE DTRQARRNRR RRWRERQRAA AAR 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 33 D HA 0.000 4.632 4.640 -0.013 0.000 0.175 33 D C 0.000 176.294 176.300 -0.011 0.000 2.045 33 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 33 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 34 T N -2.289 112.260 114.554 -0.009 0.000 2.841 34 T HA 0.285 4.632 4.350 -0.006 0.000 0.296 34 T C 0.435 175.132 174.700 -0.005 0.000 1.166 34 T CA -1.138 60.959 62.100 -0.006 0.000 1.007 34 T CB 3.150 72.015 68.868 -0.003 0.000 1.253 34 T HN -0.351 7.883 8.240 -0.010 0.000 0.511 35 R N 0.739 121.237 120.500 -0.002 0.000 2.073 35 R HA -0.391 3.949 4.340 -0.001 0.000 0.234 35 R C 2.284 178.587 176.300 0.004 0.000 1.134 35 R CA 3.946 60.047 56.100 0.001 0.000 0.952 35 R CB -0.073 30.228 30.300 0.003 0.000 0.850 35 R HN 0.616 8.885 8.270 -0.002 0.000 0.433 36 Q N -1.661 118.142 119.800 0.004 0.000 2.002 36 Q HA -0.288 4.057 4.340 0.009 0.000 0.204 36 Q C 2.023 178.027 176.000 0.007 0.000 0.988 36 Q CA 3.555 59.362 55.803 0.007 0.000 0.843 36 Q CB -1.013 27.728 28.738 0.005 0.000 0.908 36 Q HN 0.282 8.554 8.270 0.003 0.000 0.420 37 A N -0.490 122.332 122.820 0.003 0.000 1.892 37 A HA -0.372 3.951 4.320 0.004 0.000 0.218 37 A C 2.170 179.754 177.584 0.001 0.000 1.188 37 A CA 3.157 55.195 52.037 0.001 0.000 0.631 37 A CB -0.795 18.203 19.000 -0.004 0.000 0.822 37 A HN -0.430 7.720 8.150 0.001 0.000 0.447 38 R N -1.592 118.906 120.500 -0.003 0.000 2.073 38 R HA -0.342 3.989 4.340 -0.016 0.000 0.234 38 R C 2.326 178.634 176.300 0.014 0.000 1.134 38 R CA 3.444 59.540 56.100 -0.005 0.000 0.952 38 R CB -0.006 30.287 30.300 -0.011 0.000 0.850 38 R HN -0.072 8.196 8.270 -0.004 0.000 0.433 39 R N -0.886 119.625 120.500 0.018 0.000 2.082 39 R HA -0.362 4.001 4.340 0.038 0.000 0.234 39 R C 2.545 178.867 176.300 0.036 0.000 1.136 39 R CA 2.718 58.835 56.100 0.029 0.000 0.935 39 R CB -1.163 29.151 30.300 0.022 0.000 0.842 39 R HN 0.662 8.750 8.270 0.012 0.189 0.430 40 N N -0.340 118.376 118.700 0.027 0.000 2.061 40 N HA -0.322 4.436 4.740 0.030 0.000 0.193 40 N C 2.498 178.031 175.510 0.039 0.000 1.030 40 N CA 2.883 55.950 53.050 0.029 0.000 0.856 40 N CB -0.514 37.985 38.487 0.019 0.000 1.023 40 N HN 0.646 8.907 8.380 0.019 0.131 0.424 41 R N 0.471 120.991 120.500 0.034 0.000 2.062 41 R HA -0.307 4.058 4.340 0.042 0.000 0.231 41 R C 2.119 178.470 176.300 0.084 0.000 1.136 41 R CA 3.170 59.294 56.100 0.040 0.000 0.948 41 R CB 0.140 30.444 30.300 0.007 0.000 0.845 41 R HN 0.443 8.598 8.270 0.022 0.128 0.430 42 R N -0.950 119.602 120.500 0.086 0.000 2.103 42 R HA -0.384 4.087 4.340 0.218 0.000 0.242 42 R C 2.055 178.474 176.300 0.198 0.000 1.142 42 R CA 3.479 59.679 56.100 0.167 0.000 0.960 42 R CB -0.220 30.157 30.300 0.127 0.000 0.858 42 R HN 0.620 8.782 8.270 0.051 0.139 0.439 43 R N -1.925 118.645 120.500 0.117 0.000 2.105 43 R HA -0.338 4.050 4.340 0.081 0.000 0.239 43 R C 2.314 178.670 176.300 0.092 0.000 1.135 43 R CA 3.649 59.801 56.100 0.087 0.000 0.967 43 R CB -0.332 30.001 30.300 0.055 0.000 0.861 43 R HN 0.531 8.742 8.270 0.089 0.112 0.442 44 R N -0.982 119.584 120.500 0.110 0.000 2.070 44 R HA -0.241 4.143 4.340 0.073 0.000 0.233 44 R C 2.151 178.550 176.300 0.164 0.000 1.137 44 R CA 2.350 58.516 56.100 0.110 0.000 0.945 44 R CB -1.056 29.304 30.300 0.101 0.000 0.845 44 R HN -0.094 8.107 8.270 0.107 0.133 0.430 45 W N 1.280 122.580 121.300 -0.000 0.000 2.333 45 W HA -0.373 4.287 4.660 -0.000 0.000 0.316 45 W C 1.638 178.157 176.519 -0.000 0.000 1.215 45 W CA 4.544 61.889 57.345 -0.000 0.000 1.278 45 W CB -0.442 29.018 29.460 -0.000 0.000 1.154 45 W HN 0.029 8.351 8.180 0.337 0.060 0.486 46 R N -1.268 119.251 120.500 0.032 0.000 2.082 46 R HA -0.520 3.551 4.340 -0.448 0.000 0.234 46 R C 2.036 178.250 176.300 -0.144 0.000 1.136 46 R CA 3.800 59.793 56.100 -0.178 0.000 0.935 46 R CB -0.330 29.949 30.300 -0.035 0.000 0.842 46 R HN 0.442 8.862 8.270 0.251 0.000 0.430 47 E N -1.129 119.044 120.200 -0.045 0.000 2.077 47 E HA -0.339 3.982 4.350 -0.048 0.000 0.193 47 E C 2.378 178.951 176.600 -0.045 0.000 0.989 47 E CA 2.946 59.324 56.400 -0.036 0.000 0.800 47 E CB -0.162 29.538 29.700 -0.002 0.000 0.746 47 E HN -0.121 8.136 8.360 0.007 0.107 0.452 48 R N -1.067 119.417 120.500 -0.027 0.000 2.082 48 R HA -0.344 3.992 4.340 -0.007 0.000 0.234 48 R C 2.495 178.753 176.300 -0.069 0.000 1.136 48 R CA 2.703 58.792 56.100 -0.019 0.000 0.935 48 R CB -0.507 29.817 30.300 0.039 0.000 0.842 48 R HN 0.473 8.615 8.270 0.003 0.130 0.430 49 Q N -1.846 117.859 119.800 -0.159 0.000 2.248 49 Q HA -0.299 3.951 4.340 -0.150 0.000 0.208 49 Q C 2.229 178.141 176.000 -0.147 0.000 0.984 49 Q CA 2.992 58.672 55.803 -0.206 0.000 0.875 49 Q CB -0.537 27.948 28.738 -0.420 0.000 0.910 49 Q HN 0.212 8.246 8.270 -0.216 0.107 0.433 50 R N -0.052 120.373 120.500 -0.125 0.000 2.080 50 R HA -0.350 3.932 4.340 -0.097 0.000 0.236 50 R C 1.833 178.096 176.300 -0.061 0.000 1.137 50 R CA 2.640 58.687 56.100 -0.088 0.000 0.943 50 R CB -1.145 29.114 30.300 -0.068 0.000 0.846 50 R HN -0.191 7.899 8.270 -0.129 0.103 0.431 51 A N -1.558 121.233 122.820 -0.048 0.000 1.865 51 A HA -0.297 4.006 4.320 -0.028 0.000 0.217 51 A C 2.138 179.702 177.584 -0.034 0.000 1.191 51 A CA 3.064 55.081 52.037 -0.032 0.000 0.623 51 A CB -1.160 17.827 19.000 -0.021 0.000 0.826 51 A HN -0.330 7.792 8.150 -0.048 0.000 0.444 52 A N -1.038 121.758 122.820 -0.040 0.000 1.865 52 A HA -0.380 3.925 4.320 -0.025 0.000 0.217 52 A C 1.835 179.394 177.584 -0.042 0.000 1.191 52 A CA 2.455 54.470 52.037 -0.037 0.000 0.623 52 A CB -0.368 18.608 19.000 -0.040 0.000 0.826 52 A HN -0.546 7.576 8.150 -0.046 0.000 0.444 53 A N -0.886 121.898 122.820 -0.060 0.000 1.851 53 A HA -0.289 3.999 4.320 -0.053 0.000 0.216 53 A C 1.987 179.545 177.584 -0.044 0.000 1.195 53 A CA 2.114 54.115 52.037 -0.059 0.000 0.622 53 A CB 0.099 19.051 19.000 -0.081 0.000 0.831 53 A HN 0.379 8.356 8.150 -0.076 0.127 0.444 54 A N -1.075 121.719 122.820 -0.043 0.000 1.933 54 A HA -0.213 4.088 4.320 -0.031 0.000 0.218 54 A C 0.954 178.523 177.584 -0.025 0.000 1.175 54 A CA 1.067 53.085 52.037 -0.032 0.000 0.628 54 A CB 0.226 19.208 19.000 -0.031 0.000 0.814 54 A HN 0.411 8.408 8.150 -0.050 0.123 0.444 55 R N 0.000 120.485 120.500 -0.025 0.000 2.786 55 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 55 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 55 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 55 R HN 0.000 8.040 8.270 -0.029 0.213 0.535