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 2afq_1_C 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 0.954 109.761 108.800 0.011 0.000 2.175 2 G HA2 -0.205 3.755 3.960 0.000 0.000 0.265 2 G HA3 -0.205 3.755 3.960 0.000 0.000 0.265 2 G C -0.319 174.592 174.900 0.018 0.000 0.979 2 G CA 0.764 45.870 45.100 0.010 0.000 0.663 2 G HN 1.374 nan 8.290 nan 0.000 0.533 3 L N 0.879 122.117 121.223 0.026 0.000 2.295 3 L HA 0.473 4.813 4.340 0.000 0.000 0.281 3 L C 0.817 177.720 176.870 0.055 0.000 1.018 3 L CA -0.930 53.933 54.840 0.038 0.000 0.841 3 L CB 1.211 43.288 42.059 0.031 0.000 1.218 3 L HN 0.079 nan 8.230 nan 0.000 0.424 4 R N 3.715 124.267 120.500 0.086 0.000 2.401 4 R HA 0.132 4.472 4.340 0.000 0.000 0.299 4 R C -1.619 174.755 176.300 0.123 0.000 1.064 4 R CA -1.531 54.646 56.100 0.129 0.000 1.000 4 R CB 0.597 31.028 30.300 0.218 0.000 0.973 4 R HN 0.297 nan 8.270 nan 0.000 0.438 5 P HA -0.177 nan 4.420 nan 0.000 0.216 5 P C 0.647 177.943 177.300 -0.008 0.000 1.153 5 P CA 1.368 64.488 63.100 0.034 0.000 0.858 5 P CB 0.215 31.929 31.700 0.024 0.000 0.789 6 L N -4.036 117.175 121.223 -0.021 0.000 2.591 6 L HA 0.104 4.444 4.340 0.000 0.000 0.228 6 L C 1.145 177.653 176.870 -0.603 0.000 1.133 6 L CA 0.451 55.128 54.840 -0.272 0.000 0.880 6 L CB -0.229 41.635 42.059 -0.324 0.000 1.033 6 L HN -0.019 nan 8.230 nan 0.000 0.450 7 F N -0.904 119.046 119.950 -0.000 0.000 1.948 7 F HA 0.125 4.652 4.527 -0.000 0.000 0.221 7 F C 2.065 177.865 175.800 -0.000 0.000 1.234 7 F CA -0.360 57.640 58.000 -0.000 0.000 1.301 7 F CB -0.257 38.743 39.000 -0.000 0.000 1.848 7 F HN -0.312 nan 8.300 nan 0.000 0.260 8 E N 1.012 121.347 120.200 0.225 0.000 2.187 8 E HA -0.243 4.107 4.350 0.000 0.000 0.199 8 E C 1.743 178.382 176.600 0.066 0.000 1.004 8 E CA 1.570 58.038 56.400 0.114 0.000 0.813 8 E CB -0.249 29.501 29.700 0.084 0.000 0.736 8 E HN 0.245 nan 8.360 nan 0.000 0.468 9 K N 0.458 120.891 120.400 0.055 0.000 2.296 9 K HA -0.034 4.287 4.320 0.000 0.000 0.200 9 K C 0.975 177.577 176.600 0.004 0.000 1.048 9 K CA 0.865 57.166 56.287 0.024 0.000 0.966 9 K CB 0.209 32.720 32.500 0.018 0.000 0.754 9 K HN -0.063 nan 8.250 nan 0.000 0.466 10 K N 0.452 120.846 120.400 -0.009 0.000 2.440 10 K HA 0.128 4.448 4.320 0.000 0.000 0.206 10 K C -0.448 176.142 176.600 -0.017 0.000 1.025 10 K CA 0.025 56.292 56.287 -0.034 0.000 1.135 10 K CB 0.777 33.223 32.500 -0.090 0.000 0.856 10 K HN -0.016 nan 8.250 nan 0.000 0.502 11 S N 1.189 116.897 115.700 0.013 0.000 3.631 11 S HA -0.159 4.311 4.470 0.000 0.000 0.366 11 S C -0.330 174.289 174.600 0.032 0.000 0.993 11 S CA 0.589 58.805 58.200 0.025 0.000 1.167 11 S CB -1.181 62.027 63.200 0.013 0.000 0.909 11 S HN 0.327 nan 8.310 nan 0.000 0.478 12 L N 0.030 121.287 121.223 0.057 0.000 2.370 12 L HA 0.660 5.000 4.340 0.000 0.000 0.266 12 L C 0.405 177.423 176.870 0.248 0.000 1.002 12 L CA -0.884 54.008 54.840 0.086 0.000 0.818 12 L CB 1.947 43.987 42.059 -0.033 0.000 1.325 12 L HN 0.072 nan 8.230 nan 0.000 0.418 13 E N 1.459 121.801 120.200 0.235 0.000 2.754 13 E HA 0.832 5.182 4.350 0.000 0.000 0.224 13 E C -0.794 175.964 176.600 0.264 0.000 0.851 13 E CA -0.472 56.061 56.400 0.221 0.000 1.047 13 E CB 1.541 31.297 29.700 0.093 0.000 1.584 13 E HN 0.402 nan 8.360 nan 0.000 0.429 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.170 4.170 0.000 0.000 0.288 14 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494