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 1bbr_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.996 174.990 0.010 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 1.308 110.114 108.800 0.009 0.000 2.196 2 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.268 2 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.268 2 G C -0.266 174.643 174.900 0.015 0.000 0.975 2 G CA 0.759 45.863 45.100 0.007 0.000 0.648 2 G HN 1.393 nan 8.290 nan 0.000 0.538 3 L N 1.368 122.606 121.223 0.024 0.000 2.272 3 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 3 L C 1.010 177.913 176.870 0.055 0.000 1.045 3 L CA -0.784 54.078 54.840 0.037 0.000 0.842 3 L CB 0.920 42.997 42.059 0.030 0.000 1.224 3 L HN 0.092 nan 8.230 nan 0.000 0.430 4 R N 3.968 124.518 120.500 0.083 0.000 2.421 4 R HA 0.069 4.409 4.340 -0.000 0.000 0.305 4 R C -1.512 174.872 176.300 0.140 0.000 1.039 4 R CA -1.470 54.710 56.100 0.134 0.000 1.003 4 R CB 0.363 30.786 30.300 0.204 0.000 0.959 4 R HN 0.306 nan 8.270 nan 0.000 0.427 5 P HA -0.223 nan 4.420 nan 0.000 0.217 5 P C 0.781 178.094 177.300 0.023 0.000 1.158 5 P CA 1.237 64.368 63.100 0.051 0.000 0.887 5 P CB 0.217 31.940 31.700 0.039 0.000 0.792 6 L N -3.947 117.295 121.223 0.032 0.000 2.418 6 L HA 0.068 4.408 4.340 -0.000 0.000 0.218 6 L C 1.538 178.127 176.870 -0.470 0.000 1.125 6 L CA 1.405 56.116 54.840 -0.215 0.000 0.835 6 L CB -0.851 41.065 42.059 -0.238 0.000 0.953 6 L HN -0.072 nan 8.230 nan 0.000 0.454 7 F N -1.017 118.933 119.950 -0.000 0.000 2.171 7 F HA 0.133 4.660 4.527 -0.000 0.000 0.220 7 F C 2.084 177.884 175.800 -0.000 0.000 1.118 7 F CA -0.278 57.722 58.000 -0.000 0.000 1.229 7 F CB -0.643 38.357 39.000 -0.000 0.000 1.616 7 F HN -0.266 nan 8.300 nan 0.000 0.477 8 E N 0.826 121.159 120.200 0.221 0.000 2.273 8 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 8 E C 1.445 178.085 176.600 0.067 0.000 1.002 8 E CA 1.309 57.775 56.400 0.110 0.000 0.828 8 E CB -0.388 29.361 29.700 0.082 0.000 0.747 8 E HN 0.351 nan 8.360 nan 0.000 0.491 9 K N -0.191 120.246 120.400 0.062 0.000 2.379 9 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 9 K C 0.939 177.544 176.600 0.008 0.000 1.031 9 K CA 0.359 56.664 56.287 0.029 0.000 1.037 9 K CB 0.361 32.876 32.500 0.024 0.000 0.824 9 K HN -0.052 nan 8.250 nan 0.000 0.516 10 K N 0.736 121.136 120.400 -0.001 0.000 2.478 10 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 10 K C -0.554 176.036 176.600 -0.016 0.000 1.033 10 K CA 0.001 56.270 56.287 -0.029 0.000 1.091 10 K CB 0.802 33.252 32.500 -0.083 0.000 0.844 10 K HN 0.037 nan 8.250 nan 0.000 0.507 11 Q N 0.019 119.825 119.800 0.012 0.000 2.457 11 Q HA -0.186 4.154 4.340 -0.000 0.000 0.283 11 Q C -0.864 175.153 176.000 0.028 0.000 1.234 11 Q CA 0.355 56.171 55.803 0.023 0.000 0.877 11 Q CB -1.605 27.140 28.738 0.012 0.000 1.250 11 Q HN 0.058 nan 8.270 nan 0.000 0.481 12 V N 0.400 120.340 119.914 0.044 0.000 2.680 12 V HA 0.324 4.444 4.120 -0.000 0.000 0.309 12 V C 0.406 176.617 176.094 0.197 0.000 1.052 12 V CA -0.652 61.684 62.300 0.061 0.000 0.908 12 V CB 2.033 33.822 31.823 -0.057 0.000 1.001 12 V HN 0.226 nan 8.190 nan 0.000 0.431 13 Q N 1.512 121.428 119.800 0.192 0.000 2.633 13 Q HA 0.747 5.087 4.340 -0.000 0.000 0.208 13 Q C 1.019 177.181 176.000 0.270 0.000 1.010 13 Q CA -0.147 55.780 55.803 0.207 0.000 0.982 13 Q CB 1.559 30.355 28.738 0.097 0.000 1.334 13 Q HN 1.023 nan 8.270 nan 0.000 0.508 14 G N -0.215 108.584 108.800 -0.002 0.000 2.436 14 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.204 14 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.204 14 G C 0.016 174.915 174.900 -0.002 0.000 1.026 14 G CA 0.296 45.395 45.100 -0.002 0.000 0.658 14 G HN 0.487 nan 8.290 nan 0.000 0.499 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535