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 1t1x_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLYLTVATL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.049 0.000 1.055 1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1 S CB 0.000 63.219 63.200 0.031 0.000 0.593 2 L N 4.592 125.847 121.223 0.054 0.000 2.473 2 L HA 0.312 4.652 4.340 0.000 0.000 0.268 2 L C 0.660 177.616 176.870 0.143 0.000 1.215 2 L CA -0.412 54.477 54.840 0.082 0.000 0.823 2 L CB 0.346 42.439 42.059 0.057 0.000 1.099 2 L HN 0.767 nan 8.230 nan 0.000 0.483 3 Y N 0.786 121.086 120.300 -0.000 0.000 2.457 3 Y HA -0.060 4.490 4.550 -0.000 0.000 0.341 3 Y C 0.863 176.763 175.900 -0.000 0.000 1.240 3 Y CA -0.726 57.374 58.100 -0.000 0.000 1.437 3 Y CB 1.028 39.488 38.460 -0.000 0.000 1.328 3 Y HN 0.481 nan 8.280 nan 0.000 0.588 4 L N 2.682 123.758 121.223 -0.244 0.000 1.960 4 L HA -0.000 4.340 4.340 0.000 0.000 0.209 4 L C 0.805 177.384 176.870 -0.485 0.000 1.090 4 L CA 1.602 56.254 54.840 -0.313 0.000 0.759 4 L CB -0.738 41.200 42.059 -0.203 0.000 0.892 4 L HN 0.653 nan 8.230 nan 0.000 0.436 5 T N 0.674 114.782 114.554 -0.743 0.000 2.907 5 T HA 0.464 4.814 4.350 0.000 0.000 0.298 5 T C -0.517 173.893 174.700 -0.484 0.000 1.017 5 T CA -0.379 61.421 62.100 -0.499 0.000 1.118 5 T CB 1.089 69.754 68.868 -0.338 0.000 0.948 5 T HN 0.090 nan 8.240 nan 0.000 0.531 6 V N 1.666 121.457 119.914 -0.204 0.000 2.409 6 V HA 0.661 4.781 4.120 0.000 0.000 0.290 6 V C 0.294 176.369 176.094 -0.031 0.000 1.017 6 V CA -1.382 60.873 62.300 -0.076 0.000 0.841 6 V CB 0.915 32.713 31.823 -0.041 0.000 1.003 6 V HN 1.103 nan 8.190 nan 0.000 0.426 7 A N 3.631 126.455 122.820 0.008 0.000 2.388 7 A HA 0.691 5.011 4.320 0.000 0.000 0.257 7 A C 0.766 178.358 177.584 0.014 0.000 1.095 7 A CA 0.060 52.105 52.037 0.012 0.000 0.791 7 A CB 0.391 19.410 19.000 0.032 0.000 1.029 7 A HN 1.053 nan 8.150 nan 0.000 0.489 8 T N 1.080 115.638 114.554 0.007 0.000 2.913 8 T HA 0.579 4.929 4.350 0.000 0.000 0.287 8 T C 0.413 175.119 174.700 0.010 0.000 1.008 8 T CA -0.682 61.422 62.100 0.007 0.000 1.067 8 T CB 0.283 69.152 68.868 0.002 0.000 0.996 8 T HN 0.427 nan 8.240 nan 0.000 0.513 9 L N 0.000 121.229 121.223 0.009 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 0.009 0.000 0.813 9 L CB 0.000 42.064 42.059 0.009 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502