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 1etg_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 4.637 4.640 -0.005 0.000 0.175 33 D C 0.000 176.297 176.300 -0.004 0.000 2.045 33 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 33 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 34 T N -3.378 111.175 114.554 -0.001 0.000 2.824 34 T HA 0.134 4.484 4.350 0.000 0.000 0.277 34 T C 1.199 175.901 174.700 0.004 0.000 0.975 34 T CA -1.118 60.982 62.100 0.001 0.000 0.966 34 T CB 2.037 70.907 68.868 0.003 0.000 1.054 34 T HN -0.041 8.199 8.240 -0.000 0.000 0.533 35 R N 0.465 120.969 120.500 0.006 0.000 2.105 35 R HA -0.403 3.943 4.340 0.010 0.000 0.239 35 R C 2.512 178.820 176.300 0.013 0.000 1.135 35 R CA 4.202 60.307 56.100 0.009 0.000 0.967 35 R CB -0.167 30.139 30.300 0.009 0.000 0.861 35 R HN 0.627 8.900 8.270 0.005 0.000 0.442 36 Q N -1.593 118.214 119.800 0.012 0.000 1.994 36 Q HA -0.217 4.132 4.340 0.016 0.000 0.198 36 Q C 1.899 177.908 176.000 0.016 0.000 0.976 36 Q CA 3.402 59.213 55.803 0.014 0.000 0.828 36 Q CB -0.817 27.928 28.738 0.011 0.000 0.894 36 Q HN 0.153 8.417 8.270 0.009 0.012 0.432 37 A N -0.204 122.623 122.820 0.012 0.000 1.903 37 A HA -0.406 3.921 4.320 0.012 0.000 0.219 37 A C 2.118 179.710 177.584 0.014 0.000 1.191 37 A CA 3.198 55.241 52.037 0.011 0.000 0.638 37 A CB -0.735 18.268 19.000 0.005 0.000 0.823 37 A HN -0.334 7.821 8.150 0.009 0.000 0.451 38 R N -2.564 117.943 120.500 0.012 0.000 2.062 38 R HA -0.296 4.049 4.340 0.008 0.000 0.229 38 R C 1.937 178.258 176.300 0.036 0.000 1.128 38 R CA 2.891 59.000 56.100 0.015 0.000 0.960 38 R CB -0.449 29.855 30.300 0.006 0.000 0.855 38 R HN -0.082 8.194 8.270 0.010 0.000 0.432 39 R N 0.193 120.715 120.500 0.035 0.000 2.083 39 R HA -0.318 4.057 4.340 0.059 0.000 0.237 39 R C 2.465 178.795 176.300 0.051 0.000 1.137 39 R CA 2.738 58.866 56.100 0.046 0.000 0.951 39 R CB -0.869 29.451 30.300 0.033 0.000 0.851 39 R HN 0.341 8.460 8.270 0.026 0.166 0.434 40 N N -0.779 117.944 118.700 0.039 0.000 2.080 40 N HA -0.256 4.506 4.740 0.037 0.000 0.189 40 N C 2.634 178.175 175.510 0.052 0.000 1.036 40 N CA 2.823 55.896 53.050 0.038 0.000 0.846 40 N CB -0.514 37.989 38.487 0.027 0.000 1.015 40 N HN 0.586 8.853 8.380 0.031 0.131 0.423 41 R N 0.012 120.541 120.500 0.049 0.000 2.096 41 R HA -0.343 4.031 4.340 0.056 0.000 0.235 41 R C 2.297 178.662 176.300 0.108 0.000 1.127 41 R CA 3.229 59.365 56.100 0.059 0.000 0.968 41 R CB -0.134 30.184 30.300 0.031 0.000 0.861 41 R HN 0.257 8.430 8.270 0.038 0.119 0.440 42 R N -0.290 120.284 120.500 0.125 0.000 2.066 42 R HA -0.311 4.211 4.340 0.302 0.000 0.232 42 R C 2.192 178.638 176.300 0.245 0.000 1.131 42 R CA 3.367 59.607 56.100 0.234 0.000 0.955 42 R CB -0.191 30.228 30.300 0.199 0.000 0.851 42 R HN 0.678 8.778 8.270 0.089 0.223 0.432 43 R N -2.305 118.274 120.500 0.132 0.000 2.193 43 R HA -0.304 4.070 4.340 0.057 0.000 0.229 43 R C 2.396 178.738 176.300 0.070 0.000 1.110 43 R CA 3.471 59.617 56.100 0.076 0.000 0.988 43 R CB -0.575 29.752 30.300 0.046 0.000 0.871 43 R HN -0.077 8.256 8.270 0.105 0.000 0.458 44 R N -0.207 120.357 120.500 0.107 0.000 2.055 44 R HA -0.167 4.208 4.340 0.058 0.000 0.228 44 R C 1.947 178.329 176.300 0.137 0.000 1.143 44 R CA 2.238 58.397 56.100 0.098 0.000 0.945 44 R CB -0.965 29.394 30.300 0.099 0.000 0.841 44 R HN -0.771 7.425 8.270 0.123 0.147 0.429 45 W N 1.148 122.448 121.300 -0.000 0.000 2.338 45 W HA -0.327 4.333 4.660 -0.000 0.000 0.304 45 W C 1.524 178.043 176.519 -0.000 0.000 1.212 45 W CA 3.441 60.786 57.345 -0.000 0.000 1.264 45 W CB -0.178 29.282 29.460 -0.000 0.000 1.142 45 W HN -0.619 7.772 8.180 0.351 0.000 0.512 46 R N -0.255 120.183 120.500 -0.103 0.000 2.096 46 R HA -0.444 3.469 4.340 -0.712 0.000 0.229 46 R C 2.163 178.302 176.300 -0.269 0.000 1.134 46 R CA 2.874 58.776 56.100 -0.330 0.000 0.917 46 R CB -1.043 29.203 30.300 -0.090 0.000 0.832 46 R HN 0.787 8.968 8.270 0.182 0.198 0.430 47 E N -1.231 118.895 120.200 -0.123 0.000 2.110 47 E HA -0.313 3.976 4.350 -0.103 0.000 0.193 47 E C 2.275 178.817 176.600 -0.098 0.000 0.988 47 E CA 2.845 59.190 56.400 -0.093 0.000 0.804 47 E CB -0.263 29.411 29.700 -0.043 0.000 0.745 47 E HN 0.005 8.209 8.360 -0.064 0.118 0.458 48 R N -0.344 120.106 120.500 -0.083 0.000 2.070 48 R HA -0.379 3.940 4.340 -0.036 0.000 0.233 48 R C 2.481 178.720 176.300 -0.101 0.000 1.137 48 R CA 3.532 59.598 56.100 -0.056 0.000 0.945 48 R CB -0.186 30.116 30.300 0.004 0.000 0.845 48 R HN 0.101 8.217 8.270 -0.062 0.117 0.430 49 Q N -2.391 117.285 119.800 -0.207 0.000 2.234 49 Q HA -0.307 3.951 4.340 -0.137 0.000 0.206 49 Q C 2.612 178.502 176.000 -0.184 0.000 0.980 49 Q CA 2.670 58.334 55.803 -0.232 0.000 0.869 49 Q CB -0.642 27.816 28.738 -0.466 0.000 0.912 49 Q HN 0.127 8.109 8.270 -0.300 0.108 0.436 50 R N 0.706 121.096 120.500 -0.183 0.000 2.082 50 R HA -0.352 3.909 4.340 -0.132 0.000 0.234 50 R C 1.875 178.124 176.300 -0.084 0.000 1.136 50 R CA 2.781 58.805 56.100 -0.128 0.000 0.935 50 R CB -0.865 29.366 30.300 -0.114 0.000 0.842 50 R HN -0.058 8.013 8.270 -0.212 0.072 0.430 51 A N -1.554 121.225 122.820 -0.068 0.000 1.865 51 A HA -0.299 3.998 4.320 -0.039 0.000 0.217 51 A C 1.980 179.541 177.584 -0.040 0.000 1.191 51 A CA 3.126 55.136 52.037 -0.044 0.000 0.623 51 A CB -1.063 17.918 19.000 -0.032 0.000 0.826 51 A HN 0.511 8.437 8.150 -0.074 0.180 0.444 52 A N -1.249 121.545 122.820 -0.043 0.000 1.865 52 A HA -0.347 3.960 4.320 -0.022 0.000 0.217 52 A C 1.922 179.485 177.584 -0.036 0.000 1.191 52 A CA 2.553 54.571 52.037 -0.032 0.000 0.623 52 A CB -0.581 18.401 19.000 -0.029 0.000 0.826 52 A HN -0.026 8.094 8.150 -0.051 0.000 0.444 53 A N -1.005 121.784 122.820 -0.052 0.000 1.865 53 A HA -0.387 3.909 4.320 -0.040 0.000 0.217 53 A C 1.878 179.439 177.584 -0.039 0.000 1.191 53 A CA 2.336 54.344 52.037 -0.049 0.000 0.623 53 A CB -0.075 18.883 19.000 -0.070 0.000 0.826 53 A HN 0.010 8.002 8.150 -0.070 0.116 0.444 54 A N -0.499 122.296 122.820 -0.042 0.000 1.851 54 A HA -0.243 4.058 4.320 -0.031 0.000 0.216 54 A C 1.244 178.813 177.584 -0.024 0.000 1.195 54 A CA 1.608 53.625 52.037 -0.033 0.000 0.622 54 A CB 0.215 19.195 19.000 -0.034 0.000 0.831 54 A HN 0.273 8.277 8.150 -0.051 0.115 0.444 55 R N 0.000 120.486 120.500 -0.023 0.000 2.786 55 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 55 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 55 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 55 R HN 0.000 8.129 8.270 -0.027 0.125 0.535