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 1o5g_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 4.467 4.460 0.012 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 2.956 111.764 108.800 0.013 0.000 2.205 2 G HA2 -0.309 3.657 3.960 0.011 0.000 0.269 2 G HA3 -0.309 3.656 3.960 0.010 0.000 0.269 2 G C -1.694 173.219 174.900 0.022 0.000 0.977 2 G CA 0.672 45.780 45.100 0.014 0.000 0.652 2 G HN 0.395 8.692 8.290 0.013 0.000 0.539 3 L N 0.321 121.561 121.223 0.029 0.000 2.276 3 L HA 0.021 4.387 4.340 0.044 0.000 0.286 3 L C -1.014 175.890 176.870 0.057 0.000 1.024 3 L CA -1.155 53.709 54.840 0.040 0.000 0.826 3 L CB 0.368 42.446 42.059 0.031 0.000 1.211 3 L HN -0.738 7.434 8.230 0.025 0.072 0.422 4 R N 4.798 125.352 120.500 0.090 0.000 2.347 4 R HA 0.211 4.612 4.340 0.102 0.000 0.304 4 R C -0.772 175.595 176.300 0.111 0.000 1.072 4 R CA -1.784 54.396 56.100 0.133 0.000 0.980 4 R CB -0.417 30.031 30.300 0.246 0.000 0.986 4 R HN 0.161 8.809 8.270 0.094 -0.322 0.448 5 P HA -0.202 4.224 4.420 0.010 0.000 0.216 5 P C 0.035 177.311 177.300 -0.040 0.000 1.154 5 P CA 2.489 65.599 63.100 0.016 0.000 0.865 5 P CB -0.035 31.671 31.700 0.010 0.000 0.789 6 L N -8.467 112.713 121.223 -0.071 0.000 2.558 6 L HA 0.022 4.184 4.340 -0.296 0.000 0.225 6 L C -0.627 175.831 176.870 -0.686 0.000 1.128 6 L CA 0.514 55.134 54.840 -0.365 0.000 0.868 6 L CB 0.410 42.217 42.059 -0.421 0.000 1.006 6 L HN -0.325 7.910 8.230 0.033 0.015 0.454 7 F N -3.097 116.853 119.950 -0.000 0.000 1.996 7 F HA -0.153 4.414 4.527 -0.000 -0.040 0.222 7 F C 1.125 176.925 175.800 -0.000 0.000 1.203 7 F CA 1.854 59.854 58.000 -0.000 0.000 1.296 7 F CB 0.511 39.511 39.000 -0.000 0.000 1.782 7 F HN -0.501 7.690 8.300 0.114 0.178 0.334 8 E N 0.582 120.907 120.200 0.210 0.000 2.086 8 E HA -0.404 4.003 4.350 0.096 0.000 0.205 8 E C 2.348 178.983 176.600 0.059 0.000 1.027 8 E CA 3.827 60.289 56.400 0.104 0.000 0.830 8 E CB -0.963 28.785 29.700 0.080 0.000 0.751 8 E HN 0.338 8.867 8.360 0.282 0.000 0.456 9 K N -1.992 118.437 120.400 0.048 0.000 2.286 9 K HA -0.220 4.111 4.320 0.019 0.000 0.203 9 K C 1.526 178.125 176.600 -0.000 0.000 1.045 9 K CA 2.244 58.542 56.287 0.018 0.000 0.935 9 K CB -0.212 32.296 32.500 0.012 0.000 0.737 9 K HN -0.452 7.838 8.250 0.068 0.000 0.460 10 K N -3.793 116.600 120.400 -0.011 0.000 2.413 10 K HA 0.124 4.430 4.320 -0.024 0.000 0.204 10 K C -0.460 176.133 176.600 -0.012 0.000 1.041 10 K CA -0.759 55.511 56.287 -0.029 0.000 1.082 10 K CB 0.671 33.125 32.500 -0.075 0.000 0.871 10 K HN -0.381 7.700 8.250 -0.002 0.168 0.535 11 S N -1.527 114.181 115.700 0.013 0.000 3.698 11 S HA -0.421 4.073 4.470 0.041 0.000 0.338 11 S C -1.087 173.536 174.600 0.038 0.000 1.089 11 S CA 1.400 59.617 58.200 0.028 0.000 0.991 11 S CB -1.349 61.860 63.200 0.015 0.000 0.909 11 S HN -0.095 8.023 8.310 0.022 0.206 0.485 12 L N -0.624 120.633 121.223 0.056 0.000 2.334 12 L HA 0.237 4.616 4.340 0.064 0.000 0.276 12 L C -0.736 176.273 176.870 0.231 0.000 1.014 12 L CA -0.830 54.060 54.840 0.084 0.000 0.815 12 L CB 1.498 43.544 42.059 -0.021 0.000 1.268 12 L HN -0.190 7.948 8.230 0.057 0.126 0.428 13 E N 0.552 120.879 120.200 0.211 0.000 2.803 13 E HA 0.082 4.537 4.350 0.175 0.000 0.250 13 E C -0.413 176.322 176.600 0.224 0.000 1.102 13 E CA -1.822 54.690 56.400 0.186 0.000 1.017 13 E CB 1.424 31.174 29.700 0.084 0.000 1.346 13 E HN -0.010 8.438 8.360 0.148 0.000 0.532 14 I N 0.000 120.568 120.570 -0.003 0.000 0.000 14 I HA 0.000 4.169 4.170 -0.002 0.000 0.000 14 I CA 0.000 61.299 61.300 -0.002 0.000 0.000 14 I CB 0.000 37.999 38.000 -0.002 0.000 0.000 14 I HN 0.000 8.208 8.210 -0.004 0.000 0.000