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 1duz_1_F DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.887 176.870 0.028 0.000 1.165 1 L CA 0.000 54.848 54.840 0.013 0.000 0.813 1 L CB 0.000 42.066 42.059 0.011 0.000 0.961 2 L N 3.350 124.587 121.223 0.022 0.000 2.453 2 L HA 0.345 4.685 4.340 -0.000 0.000 0.261 2 L C -0.029 176.899 176.870 0.097 0.000 1.179 2 L CA -0.251 54.619 54.840 0.050 0.000 0.813 2 L CB 0.525 42.595 42.059 0.018 0.000 1.110 2 L HN 0.574 nan 8.230 nan 0.000 0.466 3 F N 0.617 120.546 119.950 -0.034 0.000 2.506 3 F HA 0.294 4.821 4.527 -0.000 0.000 0.351 3 F C 1.004 176.755 175.800 -0.081 0.000 1.136 3 F CA -0.466 57.514 58.000 -0.034 0.000 1.298 3 F CB 1.093 40.092 39.000 -0.000 0.000 1.145 3 F HN 0.396 nan 8.300 nan 0.000 0.593 4 G N 3.754 112.106 108.800 -0.747 0.000 3.192 4 G HA2 0.081 4.040 3.960 -0.000 0.000 0.239 4 G HA3 0.081 4.040 3.960 -0.000 0.000 0.239 4 G C -0.937 173.389 174.900 -0.956 0.000 1.084 4 G CA 0.021 44.683 45.100 -0.730 0.000 0.784 4 G HN 0.473 nan 8.290 nan 0.000 0.540 5 Y N 1.371 121.003 120.300 -1.113 0.000 2.360 5 Y HA 0.483 5.033 4.550 -0.000 0.000 0.337 5 Y C -1.886 173.796 175.900 -0.364 0.000 1.039 5 Y CA -2.946 54.773 58.100 -0.634 0.000 1.109 5 Y CB 1.509 39.653 38.460 -0.527 0.000 1.201 5 Y HN -0.063 nan 8.280 nan 0.000 0.458 6 P HA 0.265 nan 4.420 nan 0.000 0.275 6 P C -1.101 176.219 177.300 0.034 0.000 1.228 6 P CA -0.217 62.866 63.100 -0.028 0.000 0.786 6 P CB 1.204 32.892 31.700 -0.020 0.000 0.927 7 V N 2.934 122.801 119.914 -0.079 0.000 2.638 7 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 7 V C -1.034 174.948 176.094 -0.187 0.000 1.052 7 V CA -0.474 61.834 62.300 0.013 0.000 0.885 7 V CB 1.498 33.378 31.823 0.095 0.000 0.999 7 V HN 0.418 nan 8.190 nan 0.000 0.424 8 Y N 2.760 123.095 120.300 0.058 0.000 2.409 8 Y HA 0.641 5.191 4.550 0.000 0.000 0.343 8 Y C 0.389 176.309 175.900 0.033 0.000 0.973 8 Y CA -0.893 57.231 58.100 0.041 0.000 1.064 8 Y CB 2.102 40.580 38.460 0.031 0.000 1.207 8 Y HN 0.604 nan 8.280 nan 0.000 0.452 9 V N 0.000 120.017 119.914 0.172 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.366 62.300 0.110 0.000 1.235 9 V CB 0.000 31.865 31.823 0.070 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556