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 1bb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 175.000 174.990 0.016 0.000 1.270 1 C CA 0.000 59.026 59.018 0.013 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.611 110.422 108.800 0.019 0.000 2.180 2 G HA2 -0.212 3.751 3.960 0.005 0.000 0.263 2 G HA3 -0.212 3.751 3.960 0.005 0.000 0.263 2 G C -0.320 174.598 174.900 0.031 0.000 0.989 2 G CA 0.830 45.943 45.100 0.022 0.000 0.692 2 G HN 1.413 nan 8.290 nan 0.000 0.526 3 L N 0.599 121.843 121.223 0.036 0.000 2.295 3 L HA 0.481 4.824 4.340 0.005 0.000 0.281 3 L C 0.855 177.761 176.870 0.061 0.000 1.018 3 L CA -0.911 53.957 54.840 0.047 0.000 0.841 3 L CB 1.206 43.288 42.059 0.038 0.000 1.218 3 L HN 0.072 nan 8.230 nan 0.000 0.424 4 R N 3.742 124.298 120.500 0.094 0.000 2.389 4 R HA 0.149 4.491 4.340 0.005 0.000 0.295 4 R C -1.471 174.895 176.300 0.109 0.000 1.075 4 R CA -1.526 54.652 56.100 0.129 0.000 1.005 4 R CB 0.611 31.048 30.300 0.227 0.000 0.987 4 R HN 0.298 nan 8.270 nan 0.000 0.452 5 P HA -0.162 nan 4.420 nan 0.000 0.218 5 P C 0.591 177.879 177.300 -0.021 0.000 1.148 5 P CA 1.071 64.186 63.100 0.024 0.000 0.822 5 P CB 0.257 31.966 31.700 0.015 0.000 0.784 6 L N -3.762 117.432 121.223 -0.048 0.000 2.607 6 L HA 0.233 4.576 4.340 0.005 0.000 0.228 6 L C 1.304 177.822 176.870 -0.588 0.000 1.123 6 L CA 0.860 55.515 54.840 -0.308 0.000 0.890 6 L CB -0.809 41.027 42.059 -0.373 0.000 1.103 6 L HN -0.119 nan 8.230 nan 0.000 0.468 7 F N -1.388 118.564 119.950 0.004 0.000 1.996 7 F HA 0.148 4.675 4.527 0.001 0.000 0.222 7 F C 2.104 177.907 175.800 0.006 0.000 1.203 7 F CA -0.231 57.772 58.000 0.005 0.000 1.296 7 F CB -0.257 38.747 39.000 0.006 0.000 1.782 7 F HN -0.250 nan 8.300 nan 0.000 0.334 8 E N 1.147 121.472 120.200 0.209 0.000 2.070 8 E HA -0.180 4.173 4.350 0.005 0.000 0.197 8 E C 1.753 178.393 176.600 0.067 0.000 1.004 8 E CA 1.524 57.992 56.400 0.113 0.000 0.805 8 E CB -0.199 29.555 29.700 0.090 0.000 0.744 8 E HN 0.110 nan 8.360 nan 0.000 0.451 9 K N 0.250 120.683 120.400 0.054 0.000 2.360 9 K HA -0.073 4.250 4.320 0.005 0.000 0.201 9 K C 1.227 177.832 176.600 0.008 0.000 1.046 9 K CA 0.874 57.176 56.287 0.025 0.000 0.945 9 K CB 0.104 32.615 32.500 0.018 0.000 0.750 9 K HN 0.096 nan 8.250 nan 0.000 0.464 10 K N -0.305 120.096 120.400 0.002 0.000 2.438 10 K HA 0.048 4.371 4.320 0.005 0.000 0.206 10 K C 0.102 176.701 176.600 -0.002 0.000 1.081 10 K CA 0.076 56.352 56.287 -0.018 0.000 1.053 10 K CB 0.778 33.241 32.500 -0.063 0.000 0.908 10 K HN -0.035 nan 8.250 nan 0.000 0.556 11 S N 1.067 116.782 115.700 0.024 0.000 3.749 11 S HA -0.145 4.328 4.470 0.005 0.000 0.348 11 S C -0.311 174.319 174.600 0.049 0.000 1.045 11 S CA 0.239 58.463 58.200 0.039 0.000 1.051 11 S CB -1.564 61.652 63.200 0.026 0.000 0.898 11 S HN 0.233 nan 8.310 nan 0.000 0.472 12 L N 1.115 122.382 121.223 0.072 0.000 2.331 12 L HA 0.662 5.004 4.340 0.005 0.000 0.275 12 L C 0.803 177.834 176.870 0.269 0.000 1.022 12 L CA -0.898 54.007 54.840 0.108 0.000 0.812 12 L CB 1.409 43.472 42.059 0.007 0.000 1.257 12 L HN 0.328 nan 8.230 nan 0.000 0.435 13 E N 0.960 121.300 120.200 0.234 0.000 2.446 13 E HA 0.633 4.985 4.350 0.005 0.000 0.251 13 E C -1.588 175.146 176.600 0.223 0.000 1.087 13 E CA -0.622 55.891 56.400 0.188 0.000 0.937 13 E CB 1.400 31.149 29.700 0.082 0.000 1.254 13 E HN 0.329 nan 8.360 nan 0.000 0.479 14 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758