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 2bck_1_C DATA FIRST_RESID 1 DATA SEQUENCE VYGFVRACL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.081 176.094 -0.022 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 2 Y N 3.519 123.733 120.300 -0.143 0.000 2.357 2 Y HA 0.706 5.257 4.550 0.000 0.000 0.340 2 Y C 1.221 176.932 175.900 -0.315 0.000 1.260 2 Y CA 1.680 59.673 58.100 -0.178 0.000 1.425 2 Y CB 1.613 39.976 38.460 -0.162 0.000 1.326 2 Y HN 1.144 nan 8.280 nan 0.000 0.580 3 G N 1.819 110.384 108.800 -0.393 0.000 2.568 3 G HA2 0.369 4.329 3.960 -0.000 0.000 0.293 3 G HA3 0.369 4.329 3.960 -0.000 0.000 0.293 3 G C -1.789 172.855 174.900 -0.426 0.000 1.347 3 G CA -0.808 44.046 45.100 -0.411 0.000 1.039 3 G HN 0.483 nan 8.290 nan 0.000 0.523 4 F N 0.373 120.356 119.950 0.056 0.000 2.291 4 F HA 0.378 4.904 4.527 -0.000 0.000 0.368 4 F C 0.054 175.885 175.800 0.051 0.000 1.085 4 F CA -0.644 57.397 58.000 0.068 0.000 1.165 4 F CB 1.726 40.752 39.000 0.043 0.000 1.429 4 F HN -0.037 nan 8.300 nan 0.000 0.503 5 V N 4.706 124.726 119.914 0.176 0.000 2.304 5 V HA 0.371 4.491 4.120 -0.000 0.000 0.262 5 V C 0.524 176.689 176.094 0.118 0.000 1.061 5 V CA -0.356 62.018 62.300 0.123 0.000 0.872 5 V CB 0.549 32.437 31.823 0.107 0.000 1.077 5 V HN 0.711 nan 8.190 nan 0.000 0.480 6 R N 2.461 123.024 120.500 0.104 0.000 2.615 6 R HA 0.496 4.836 4.340 -0.000 0.000 0.448 6 R C 0.186 176.519 176.300 0.054 0.000 1.009 6 R CA -0.125 56.023 56.100 0.080 0.000 1.111 6 R CB 1.477 31.830 30.300 0.089 0.000 1.461 6 R HN 0.653 nan 8.270 nan 0.000 0.587 7 A N 0.516 123.365 122.820 0.048 0.000 2.312 7 A HA 0.522 4.842 4.320 -0.000 0.000 0.326 7 A C -0.092 177.508 177.584 0.028 0.000 1.172 7 A CA -0.468 51.589 52.037 0.033 0.000 0.821 7 A CB 0.742 19.760 19.000 0.030 0.000 1.166 7 A HN 0.333 nan 8.150 nan 0.000 0.493 8 C N 2.285 121.598 119.300 0.022 0.000 2.401 8 C HA 0.522 4.982 4.460 -0.000 0.000 0.365 8 C C 0.774 175.773 174.990 0.015 0.000 1.250 8 C CA -0.564 58.465 59.018 0.018 0.000 2.131 8 C CB -0.167 27.582 27.740 0.015 0.000 2.445 8 C HN 0.800 nan 8.230 nan 0.000 0.550 9 L N 0.000 121.231 121.223 0.013 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.846 54.840 0.011 0.000 0.813 9 L CB 0.000 42.065 42.059 0.010 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502