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 2xfx_1_C DATA FIRST_RESID 8 DATA SEQUENCE VGYPKVKEEM L 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.124 176.094 0.049 0.000 1.182 8 V CA 0.000 62.319 62.300 0.031 0.000 1.235 8 V CB 0.000 31.840 31.823 0.027 0.000 1.184 9 G N -0.234 108.597 108.800 0.052 0.000 2.535 9 G HA2 0.593 4.553 3.960 -0.000 0.000 0.303 9 G HA3 0.593 4.553 3.960 -0.000 0.000 0.303 9 G C -1.543 173.432 174.900 0.125 0.000 1.237 9 G CA -0.708 44.440 45.100 0.081 0.000 0.986 9 G HN 1.396 nan 8.290 nan 0.000 0.494 10 Y N 1.411 121.711 120.300 -0.000 0.000 2.330 10 Y HA 0.516 5.066 4.550 -0.000 0.000 0.336 10 Y C -1.670 174.230 175.900 -0.000 0.000 1.036 10 Y CA -1.906 56.194 58.100 -0.000 0.000 1.125 10 Y CB 1.554 40.014 38.460 -0.000 0.000 1.194 10 Y HN 0.333 nan 8.280 nan 0.000 0.469 11 P HA 0.242 nan 4.420 nan 0.000 0.287 11 P C -1.521 175.500 177.300 -0.465 0.000 1.281 11 P CA -0.476 62.404 63.100 -0.366 0.000 0.781 11 P CB 1.187 32.712 31.700 -0.291 0.000 0.903 12 K N 1.260 121.557 120.400 -0.172 0.000 2.270 12 K HA 0.381 4.701 4.320 -0.000 0.000 0.276 12 K C 0.181 176.729 176.600 -0.087 0.000 1.023 12 K CA -0.782 55.460 56.287 -0.075 0.000 0.955 12 K CB 1.083 33.589 32.500 0.010 0.000 0.975 12 K HN 0.381 nan 8.250 nan 0.000 0.471 13 V N -0.381 119.500 119.914 -0.056 0.000 2.555 13 V HA 0.283 4.403 4.120 -0.000 0.000 0.302 13 V C 0.841 176.928 176.094 -0.012 0.000 1.038 13 V CA -0.963 61.313 62.300 -0.040 0.000 0.887 13 V CB 1.851 33.646 31.823 -0.047 0.000 0.991 13 V HN 0.598 nan 8.190 nan 0.000 0.434 14 K N 2.002 122.395 120.400 -0.012 0.000 2.152 14 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 14 K C 1.595 178.196 176.600 0.001 0.000 1.048 14 K CA 1.782 58.067 56.287 -0.004 0.000 0.933 14 K CB -0.034 32.463 32.500 -0.006 0.000 0.721 14 K HN 0.901 nan 8.250 nan 0.000 0.447 15 E N 0.826 121.027 120.200 0.000 0.000 2.338 15 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 15 E C -0.193 176.414 176.600 0.011 0.000 1.007 15 E CA 0.659 57.062 56.400 0.004 0.000 0.849 15 E CB 0.064 29.766 29.700 0.002 0.000 0.774 15 E HN 0.332 nan 8.360 nan 0.000 0.506 16 E N 0.437 120.647 120.200 0.017 0.000 2.267 16 E HA 0.264 4.614 4.350 -0.000 0.000 0.241 16 E C -0.880 175.737 176.600 0.028 0.000 0.950 16 E CA -0.457 55.960 56.400 0.028 0.000 0.776 16 E CB 0.763 30.491 29.700 0.047 0.000 1.207 16 E HN -0.039 nan 8.360 nan 0.000 0.436 17 M N 2.836 122.448 119.600 0.021 0.000 2.465 17 M HA 0.377 4.857 4.480 -0.000 0.000 0.316 17 M C -1.290 175.020 176.300 0.016 0.000 1.121 17 M CA -0.817 54.494 55.300 0.018 0.000 0.934 17 M CB 1.174 33.781 32.600 0.012 0.000 1.692 17 M HN 0.350 nan 8.290 nan 0.000 0.444 18 L N 0.000 121.233 121.223 0.016 0.000 0.000 18 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 18 L CA 0.000 54.848 54.840 0.013 0.000 0.000 18 L CB 0.000 42.066 42.059 0.013 0.000 0.000 18 L HN 0.000 nan 8.230 nan 0.000 0.000