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 1avg_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 0.000 174.995 174.990 0.009 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 0.621 109.426 108.800 0.009 0.000 2.212 2 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.266 2 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.266 2 G C -0.258 174.650 174.900 0.013 0.000 0.978 2 G CA 0.723 45.827 45.100 0.006 0.000 0.632 2 G HN 1.362 nan 8.290 nan 0.000 0.537 3 L N 1.165 122.401 121.223 0.021 0.000 2.265 3 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 3 L C 0.816 177.716 176.870 0.051 0.000 1.033 3 L CA -0.897 53.964 54.840 0.034 0.000 0.814 3 L CB 1.249 43.326 42.059 0.030 0.000 1.203 3 L HN 0.077 nan 8.230 nan 0.000 0.423 4 R N 3.907 124.454 120.500 0.079 0.000 2.298 4 R HA 0.173 4.513 4.340 -0.000 0.000 0.310 4 R C -1.645 174.728 176.300 0.121 0.000 1.068 4 R CA -1.572 54.602 56.100 0.123 0.000 0.957 4 R CB 0.783 31.208 30.300 0.209 0.000 1.003 4 R HN 0.317 nan 8.270 nan 0.000 0.454 5 P HA -0.166 nan 4.420 nan 0.000 0.216 5 P C 0.690 177.997 177.300 0.011 0.000 1.150 5 P CA 1.311 64.435 63.100 0.040 0.000 0.837 5 P CB 0.243 31.959 31.700 0.027 0.000 0.786 6 L N -4.161 117.066 121.223 0.007 0.000 2.558 6 L HA 0.081 4.420 4.340 -0.000 0.000 0.225 6 L C 1.348 177.988 176.870 -0.383 0.000 1.128 6 L CA 0.623 55.351 54.840 -0.186 0.000 0.868 6 L CB -0.194 41.709 42.059 -0.260 0.000 1.006 6 L HN -0.016 nan 8.230 nan 0.000 0.454 7 F N -0.768 119.182 119.950 -0.000 0.000 2.009 7 F HA 0.118 4.645 4.527 -0.000 0.000 0.228 7 F C 2.202 178.002 175.800 -0.000 0.000 1.168 7 F CA -0.258 57.742 58.000 -0.000 0.000 1.286 7 F CB -0.246 38.754 39.000 -0.000 0.000 1.725 7 F HN -0.308 nan 8.300 nan 0.000 0.418 8 E N 1.131 121.469 120.200 0.232 0.000 2.049 8 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 8 E C 1.711 178.355 176.600 0.074 0.000 1.007 8 E CA 1.728 58.197 56.400 0.116 0.000 0.809 8 E CB -0.282 29.465 29.700 0.080 0.000 0.749 8 E HN 0.219 nan 8.360 nan 0.000 0.450 9 K N -0.103 120.336 120.400 0.064 0.000 2.442 9 K HA -0.077 4.242 4.320 -0.000 0.000 0.198 9 K C 1.494 178.104 176.600 0.016 0.000 1.042 9 K CA 0.734 57.041 56.287 0.033 0.000 0.958 9 K CB 0.066 32.582 32.500 0.027 0.000 0.766 9 K HN -0.085 nan 8.250 nan 0.000 0.474 10 K N 0.469 120.876 120.400 0.013 0.000 2.413 10 K HA 0.049 4.369 4.320 -0.000 0.000 0.204 10 K C -0.400 176.198 176.600 -0.003 0.000 1.041 10 K CA 0.090 56.368 56.287 -0.016 0.000 1.082 10 K CB 0.507 32.968 32.500 -0.064 0.000 0.871 10 K HN -0.016 nan 8.250 nan 0.000 0.535 11 Q N -0.525 119.290 119.800 0.024 0.000 2.494 11 Q HA -0.167 4.173 4.340 -0.000 0.000 0.266 11 Q C -0.983 175.042 176.000 0.041 0.000 1.053 11 Q CA 0.573 56.394 55.803 0.031 0.000 1.029 11 Q CB -1.700 27.048 28.738 0.016 0.000 1.423 11 Q HN 0.079 nan 8.270 nan 0.000 0.516 12 V N 0.446 120.397 119.914 0.062 0.000 2.667 12 V HA 0.406 4.526 4.120 -0.000 0.000 0.308 12 V C 0.519 176.758 176.094 0.242 0.000 1.048 12 V CA -0.144 62.210 62.300 0.090 0.000 0.928 12 V CB 1.789 33.598 31.823 -0.023 0.000 1.004 12 V HN 0.363 nan 8.190 nan 0.000 0.444 13 Q N 2.923 122.862 119.800 0.231 0.000 3.321 13 Q HA 0.884 5.224 4.340 -0.000 0.000 0.257 13 Q C -0.143 176.012 176.000 0.258 0.000 1.041 13 Q CA -0.671 55.266 55.803 0.224 0.000 0.789 13 Q CB 1.913 30.707 28.738 0.092 0.000 2.366 13 Q HN 0.823 nan 8.270 nan 0.000 0.416 14 G N -0.299 108.500 108.800 -0.002 0.000 2.746 14 G HA2 0.564 4.524 3.960 -0.000 0.000 0.297 14 G HA3 0.564 4.524 3.960 -0.000 0.000 0.297 14 G C -1.458 173.441 174.900 -0.001 0.000 1.426 14 G CA -0.897 44.203 45.100 -0.001 0.000 0.989 14 G HN 0.389 nan 8.290 nan 0.000 0.520 15 R N 0.000 120.499 120.500 -0.001 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 -0.001 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535