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 3kf2_1_C DATA FIRST_RESID 21 DATA SEQUENCE GSVVIVGRIV LSGKPA 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 21 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.900 174.900 -0.000 0.000 0.946 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 S N -0.810 114.890 115.700 -0.000 0.000 2.632 22 S HA 0.547 5.017 4.470 -0.000 0.000 0.267 22 S C 0.790 175.390 174.600 -0.000 0.000 1.276 22 S CA -0.480 57.720 58.200 -0.000 0.000 0.998 22 S CB 1.372 64.572 63.200 -0.000 0.000 0.953 22 S HN 0.673 8.983 8.310 -0.000 0.000 0.547 23 V N 3.179 123.093 119.914 -0.000 0.000 2.555 23 V HA 0.272 4.392 4.120 -0.000 0.000 0.286 23 V C 0.269 176.363 176.094 -0.000 0.000 1.044 23 V CA -0.304 61.996 62.300 -0.000 0.000 1.026 23 V CB 0.623 32.446 31.823 -0.000 0.000 0.981 23 V HN 0.652 8.842 8.190 -0.000 0.000 0.480 24 V N 3.651 123.565 119.914 -0.000 0.000 2.769 24 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 24 V C -0.382 175.712 176.094 -0.000 0.000 1.058 24 V CA -0.924 61.376 62.300 -0.000 0.000 0.952 24 V CB 1.880 33.703 31.823 -0.000 0.000 1.019 24 V HN 0.625 8.815 8.190 -0.000 0.000 0.445 25 I N 3.844 124.414 120.570 -0.000 0.000 2.304 25 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 25 I C 1.005 177.122 176.117 -0.000 0.000 1.018 25 I CA -0.352 60.948 61.300 -0.000 0.000 1.260 25 I CB 1.847 39.847 38.000 -0.000 0.000 1.390 25 I HN 0.750 8.960 8.210 -0.000 0.000 0.475 26 V N 2.795 122.709 119.914 -0.000 0.000 3.660 26 V HA 0.615 4.735 4.120 -0.000 0.000 0.276 26 V C 0.681 176.775 176.094 -0.000 0.000 1.317 26 V CA 0.436 62.736 62.300 -0.000 0.000 1.097 26 V CB -0.334 31.489 31.823 -0.000 0.000 0.863 26 V HN 0.802 8.992 8.190 -0.000 0.000 0.438 27 G N 0.031 108.831 108.800 -0.000 0.000 2.451 27 G HA2 0.636 4.596 3.960 -0.000 0.000 0.292 27 G HA3 0.636 4.596 3.960 -0.000 0.000 0.292 27 G C -1.631 173.269 174.900 -0.000 0.000 1.427 27 G CA -1.184 43.916 45.100 -0.000 0.000 0.792 27 G HN 0.270 8.560 8.290 -0.000 0.000 0.498 28 R N -0.831 119.669 120.500 -0.000 0.000 2.725 28 R HA 0.664 5.004 4.340 -0.000 0.000 0.277 28 R C -1.113 175.187 176.300 -0.000 0.000 0.987 28 R CA -0.835 55.265 56.100 -0.000 0.000 0.901 28 R CB 2.687 32.987 30.300 -0.000 0.000 1.207 28 R HN 0.395 8.665 8.270 -0.000 0.000 0.463 29 I N 1.804 122.374 120.570 -0.000 0.000 2.406 29 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 29 I C -0.544 175.573 176.117 -0.000 0.000 0.999 29 I CA -1.057 60.243 61.300 -0.000 0.000 1.124 29 I CB 2.247 40.247 38.000 -0.000 0.000 1.289 29 I HN 0.238 8.448 8.210 -0.000 0.000 0.441 30 V N 7.623 127.537 119.914 -0.000 0.000 2.350 30 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 30 V C 0.872 176.966 176.094 -0.000 0.000 1.028 30 V CA -0.138 62.162 62.300 -0.000 0.000 0.860 30 V CB 1.252 33.075 31.823 -0.000 0.000 0.990 30 V HN 0.736 8.926 8.190 -0.000 0.000 0.453 31 L N 4.762 125.985 121.223 -0.000 0.000 2.191 31 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 31 L C 2.401 179.271 176.870 -0.000 0.000 1.103 31 L CA 1.775 56.615 54.840 -0.000 0.000 0.769 31 L CB -0.295 41.764 42.059 -0.000 0.000 0.908 31 L HN 0.906 9.136 8.230 -0.000 0.000 0.438 32 S N -1.000 114.700 115.700 -0.000 0.000 2.528 32 S HA 0.114 4.584 4.470 -0.000 0.000 0.219 32 S C 1.542 176.142 174.600 -0.000 0.000 0.985 32 S CA 0.370 58.570 58.200 -0.000 0.000 0.914 32 S CB 0.369 63.569 63.200 -0.000 0.000 0.776 32 S HN 0.506 8.816 8.310 -0.000 0.000 0.526 33 G N 1.642 110.442 108.800 -0.000 0.000 2.147 33 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 33 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 33 G C -0.095 174.805 174.900 -0.000 0.000 1.005 33 G CA 0.284 45.384 45.100 -0.000 0.000 0.713 33 G HN 0.754 9.044 8.290 -0.000 0.000 0.515 34 K N 1.459 121.859 120.400 -0.000 0.000 2.436 34 K HA 0.319 4.639 4.320 -0.000 0.000 0.282 34 K C -1.051 175.549 176.600 -0.000 0.000 1.044 34 K CA -0.781 55.506 56.287 -0.000 0.000 1.028 34 K CB 0.544 33.044 32.500 -0.000 0.000 0.919 34 K HN 0.248 8.498 8.250 -0.000 0.000 0.474 35 P HA 0.140 4.560 4.420 -0.000 0.000 0.276 35 P C -0.682 176.618 177.300 -0.000 0.000 1.244 35 P CA -0.595 62.505 63.100 -0.000 0.000 0.801 35 P CB 1.027 32.727 31.700 -0.000 0.000 1.006 36 A N 0.000 122.820 122.820 -0.000 0.000 2.254 36 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 36 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 36 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 36 A HN 0.000 8.150 8.150 -0.000 0.000 0.486