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 1qbv_1_L 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 1.441 110.253 108.800 0.020 0.000 2.162 2 G HA2 -0.180 3.783 3.960 0.005 0.000 0.260 2 G HA3 -0.180 3.783 3.960 0.005 0.000 0.260 2 G C -0.388 174.531 174.900 0.032 0.000 0.976 2 G CA 0.634 45.747 45.100 0.022 0.000 0.655 2 G HN 1.423 nan 8.290 nan 0.000 0.533 3 L N 0.978 122.223 121.223 0.036 0.000 2.295 3 L HA 0.513 4.856 4.340 0.005 0.000 0.281 3 L C 0.792 177.700 176.870 0.063 0.000 1.018 3 L CA -0.896 53.974 54.840 0.049 0.000 0.841 3 L CB 1.265 43.347 42.059 0.038 0.000 1.218 3 L HN 0.071 nan 8.230 nan 0.000 0.424 4 R N 3.651 124.209 120.500 0.097 0.000 2.389 4 R HA 0.176 4.518 4.340 0.005 0.000 0.295 4 R C -1.569 174.795 176.300 0.107 0.000 1.075 4 R CA -1.598 54.581 56.100 0.131 0.000 1.005 4 R CB 0.665 31.106 30.300 0.236 0.000 0.987 4 R HN 0.284 nan 8.270 nan 0.000 0.452 5 P HA -0.184 nan 4.420 nan 0.000 0.216 5 P C 0.606 177.884 177.300 -0.035 0.000 1.150 5 P CA 1.445 64.555 63.100 0.016 0.000 0.843 5 P CB 0.222 31.928 31.700 0.010 0.000 0.787 6 L N -4.493 116.689 121.223 -0.069 0.000 2.607 6 L HA 0.163 4.506 4.340 0.005 0.000 0.228 6 L C 1.213 177.667 176.870 -0.693 0.000 1.123 6 L CA 0.225 54.865 54.840 -0.333 0.000 0.890 6 L CB -0.113 41.717 42.059 -0.381 0.000 1.103 6 L HN -0.056 nan 8.230 nan 0.000 0.468 7 F N -0.657 119.296 119.950 0.005 0.000 2.009 7 F HA 0.138 4.665 4.527 0.001 0.000 0.228 7 F C 2.150 177.954 175.800 0.006 0.000 1.168 7 F CA -0.221 57.783 58.000 0.006 0.000 1.286 7 F CB -0.222 38.782 39.000 0.007 0.000 1.725 7 F HN -0.294 nan 8.300 nan 0.000 0.418 8 E N 1.037 121.366 120.200 0.216 0.000 2.070 8 E HA -0.171 4.182 4.350 0.005 0.000 0.197 8 E C 1.852 178.490 176.600 0.064 0.000 1.004 8 E CA 1.435 57.905 56.400 0.116 0.000 0.805 8 E CB -0.177 29.580 29.700 0.095 0.000 0.744 8 E HN 0.070 nan 8.360 nan 0.000 0.451 9 K N 0.537 120.966 120.400 0.048 0.000 2.211 9 K HA -0.098 4.225 4.320 0.005 0.000 0.204 9 K C 1.392 177.993 176.600 0.002 0.000 1.047 9 K CA 1.082 57.381 56.287 0.020 0.000 0.935 9 K CB -0.020 32.487 32.500 0.012 0.000 0.728 9 K HN 0.146 nan 8.250 nan 0.000 0.452 10 K N 0.083 120.476 120.400 -0.012 0.000 2.358 10 K HA 0.087 4.410 4.320 0.005 0.000 0.197 10 K C 0.165 176.759 176.600 -0.011 0.000 1.025 10 K CA -0.029 56.240 56.287 -0.030 0.000 1.104 10 K CB 0.513 32.966 32.500 -0.079 0.000 0.855 10 K HN -0.084 nan 8.250 nan 0.000 0.531 11 S N 1.191 116.900 115.700 0.016 0.000 3.682 11 S HA -0.141 4.332 4.470 0.005 0.000 0.354 11 S C -0.213 174.410 174.600 0.039 0.000 1.034 11 S CA 0.231 58.451 58.200 0.033 0.000 1.084 11 S CB -1.276 61.937 63.200 0.021 0.000 0.903 11 S HN 0.258 nan 8.310 nan 0.000 0.470 12 L N 1.269 122.523 121.223 0.052 0.000 2.325 12 L HA 0.588 4.931 4.340 0.005 0.000 0.278 12 L C 0.791 177.825 176.870 0.273 0.000 1.023 12 L CA -0.756 54.137 54.840 0.089 0.000 0.811 12 L CB 1.449 43.478 42.059 -0.050 0.000 1.249 12 L HN 0.339 nan 8.230 nan 0.000 0.431 13 E N 1.405 121.752 120.200 0.244 0.000 2.601 13 E HA 0.622 4.975 4.350 0.005 0.000 0.250 13 E C -1.580 175.174 176.600 0.258 0.000 1.099 13 E CA -0.636 55.894 56.400 0.216 0.000 0.968 13 E CB 1.431 31.187 29.700 0.094 0.000 1.290 13 E HN 0.299 nan 8.360 nan 0.000 0.505 14 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.553 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 38.457 38.460 -0.005 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758