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 1k22_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 0.000 174.998 174.990 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 1.098 109.907 108.800 0.014 0.000 2.168 2 G HA2 -0.201 3.761 3.960 0.004 0.000 0.263 2 G HA3 -0.201 3.761 3.960 0.004 0.000 0.263 2 G C -0.332 174.581 174.900 0.023 0.000 0.977 2 G CA 0.742 45.851 45.100 0.015 0.000 0.659 2 G HN 1.376 nan 8.290 nan 0.000 0.533 3 L N 0.840 122.081 121.223 0.029 0.000 2.294 3 L HA 0.486 4.829 4.340 0.004 0.000 0.283 3 L C 0.788 177.692 176.870 0.056 0.000 1.015 3 L CA -0.924 53.940 54.840 0.040 0.000 0.831 3 L CB 1.274 43.352 42.059 0.032 0.000 1.217 3 L HN 0.076 nan 8.230 nan 0.000 0.420 4 R N 3.820 124.373 120.500 0.089 0.000 2.347 4 R HA 0.151 4.493 4.340 0.004 0.000 0.304 4 R C -1.610 174.754 176.300 0.106 0.000 1.072 4 R CA -1.561 54.615 56.100 0.128 0.000 0.980 4 R CB 0.637 31.078 30.300 0.235 0.000 0.986 4 R HN 0.307 nan 8.270 nan 0.000 0.448 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 0.611 177.886 177.300 -0.042 0.000 1.150 5 P CA 1.362 64.469 63.100 0.012 0.000 0.843 5 P CB 0.223 31.926 31.700 0.006 0.000 0.787 6 L N -4.071 117.104 121.223 -0.080 0.000 2.592 6 L HA 0.141 4.483 4.340 0.004 0.000 0.227 6 L C 1.113 177.559 176.870 -0.708 0.000 1.127 6 L CA 0.349 54.979 54.840 -0.351 0.000 0.884 6 L CB -0.180 41.629 42.059 -0.416 0.000 1.065 6 L HN -0.021 nan 8.230 nan 0.000 0.457 7 F N -1.037 118.913 119.950 -0.000 0.000 1.948 7 F HA 0.118 4.645 4.527 -0.000 0.000 0.221 7 F C 2.061 177.861 175.800 -0.000 0.000 1.234 7 F CA -0.349 57.651 58.000 -0.000 0.000 1.301 7 F CB -0.098 38.901 39.000 -0.000 0.000 1.848 7 F HN -0.310 nan 8.300 nan 0.000 0.260 8 E N 1.120 121.449 120.200 0.216 0.000 2.097 8 E HA -0.180 4.172 4.350 0.004 0.000 0.196 8 E C 1.792 178.429 176.600 0.062 0.000 1.000 8 E CA 1.392 57.857 56.400 0.109 0.000 0.804 8 E CB -0.168 29.582 29.700 0.083 0.000 0.740 8 E HN 0.076 nan 8.360 nan 0.000 0.454 9 K N 0.410 120.839 120.400 0.049 0.000 2.209 9 K HA -0.080 4.242 4.320 0.004 0.000 0.204 9 K C 1.329 177.931 176.600 0.003 0.000 1.048 9 K CA 1.027 57.325 56.287 0.019 0.000 0.940 9 K CB 0.040 32.546 32.500 0.010 0.000 0.729 9 K HN 0.137 nan 8.250 nan 0.000 0.451 10 K N -0.133 120.263 120.400 -0.008 0.000 2.358 10 K HA 0.072 4.395 4.320 0.004 0.000 0.200 10 K C 0.226 176.823 176.600 -0.005 0.000 1.030 10 K CA 0.020 56.292 56.287 -0.025 0.000 1.097 10 K CB 0.598 33.056 32.500 -0.071 0.000 0.862 10 K HN -0.071 nan 8.250 nan 0.000 0.534 11 S N 1.061 116.774 115.700 0.021 0.000 3.698 11 S HA -0.138 4.335 4.470 0.004 0.000 0.338 11 S C -0.254 174.374 174.600 0.046 0.000 1.089 11 S CA 0.231 58.452 58.200 0.035 0.000 0.991 11 S CB -1.388 61.824 63.200 0.020 0.000 0.909 11 S HN 0.260 nan 8.310 nan 0.000 0.485 12 L N 1.189 122.455 121.223 0.070 0.000 2.334 12 L HA 0.635 4.978 4.340 0.004 0.000 0.276 12 L C 0.718 177.745 176.870 0.262 0.000 1.014 12 L CA -0.848 54.055 54.840 0.104 0.000 0.815 12 L CB 1.597 43.655 42.059 -0.001 0.000 1.268 12 L HN 0.359 nan 8.230 nan 0.000 0.428 13 E N 0.601 120.940 120.200 0.233 0.000 2.664 13 E HA 0.250 4.603 4.350 0.004 0.000 0.245 13 E C -0.814 175.916 176.600 0.216 0.000 1.016 13 E CA -1.062 55.456 56.400 0.196 0.000 0.963 13 E CB 0.674 30.422 29.700 0.080 0.000 1.360 13 E HN 0.494 nan 8.360 nan 0.000 0.472 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.642 4.640 0.004 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683