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 2p59_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 -1.478 114.222 115.700 -0.000 0.000 2.536 22 S HA 0.601 5.071 4.470 -0.000 0.000 0.271 22 S C -0.627 173.973 174.600 -0.000 0.000 1.134 22 S CA -0.463 57.737 58.200 -0.000 0.000 0.897 22 S CB 1.733 64.933 63.200 -0.000 0.000 1.094 22 S HN 1.114 9.424 8.310 -0.000 0.000 0.473 23 V N 4.596 124.510 119.914 -0.000 0.000 2.488 23 V HA 0.410 4.530 4.120 -0.000 0.000 0.277 23 V C 0.394 176.488 176.094 -0.000 0.000 1.046 23 V CA -0.356 61.944 62.300 -0.000 0.000 0.986 23 V CB 0.663 32.486 31.823 -0.000 0.000 0.989 23 V HN 0.705 8.895 8.190 -0.000 0.000 0.475 24 V N 3.756 123.670 119.914 -0.000 0.000 2.667 24 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 24 V C -0.266 175.828 176.094 -0.000 0.000 1.048 24 V CA -0.913 61.387 62.300 -0.000 0.000 0.928 24 V CB 1.806 33.629 31.823 -0.000 0.000 1.004 24 V HN 0.630 8.820 8.190 -0.000 0.000 0.444 25 I N 4.170 124.740 120.570 -0.000 0.000 2.352 25 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 25 I C 0.962 177.079 176.117 -0.000 0.000 1.036 25 I CA -0.295 61.005 61.300 -0.000 0.000 1.336 25 I CB 1.781 39.781 38.000 -0.000 0.000 1.407 25 I HN 0.754 8.964 8.210 -0.000 0.000 0.497 26 V N 2.654 122.568 119.914 -0.000 0.000 3.528 26 V HA 0.672 4.792 4.120 -0.000 0.000 0.294 26 V C 0.530 176.624 176.094 -0.000 0.000 1.404 26 V CA 0.267 62.567 62.300 -0.000 0.000 1.065 26 V CB -0.208 31.615 31.823 -0.000 0.000 0.904 26 V HN 0.862 9.052 8.190 -0.000 0.000 0.435 27 G N 0.028 108.828 108.800 -0.000 0.000 2.328 27 G HA2 0.604 4.564 3.960 -0.000 0.000 0.295 27 G HA3 0.604 4.564 3.960 -0.000 0.000 0.295 27 G C -1.642 173.258 174.900 -0.000 0.000 1.413 27 G CA -1.104 43.996 45.100 -0.000 0.000 0.817 27 G HN 0.255 8.545 8.290 -0.000 0.000 0.546 28 R N -0.871 119.629 120.500 -0.000 0.000 2.698 28 R HA 0.641 4.981 4.340 -0.000 0.000 0.275 28 R C -0.963 175.337 176.300 -0.000 0.000 1.001 28 R CA -0.802 55.298 56.100 -0.000 0.000 0.896 28 R CB 2.605 32.905 30.300 -0.000 0.000 1.218 28 R HN 0.424 8.694 8.270 -0.000 0.000 0.462 29 I N 2.176 122.746 120.570 -0.000 0.000 2.404 29 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 29 I C -0.598 175.519 176.117 -0.000 0.000 0.992 29 I CA -1.002 60.298 61.300 -0.000 0.000 1.149 29 I CB 2.154 40.154 38.000 -0.000 0.000 1.315 29 I HN 0.239 8.449 8.210 -0.000 0.000 0.446 30 V N 7.803 127.717 119.914 -0.000 0.000 2.328 30 V HA 0.287 4.407 4.120 -0.000 0.000 0.278 30 V C 0.690 176.784 176.094 -0.000 0.000 1.021 30 V CA -0.187 62.113 62.300 -0.000 0.000 0.838 30 V CB 1.290 33.113 31.823 -0.000 0.000 0.999 30 V HN 0.748 8.938 8.190 -0.000 0.000 0.447 31 L N 4.688 125.911 121.223 -0.000 0.000 2.141 31 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 31 L C 2.477 179.347 176.870 -0.000 0.000 1.094 31 L CA 1.663 56.503 54.840 -0.000 0.000 0.763 31 L CB -0.370 41.689 42.059 -0.000 0.000 0.908 31 L HN 0.873 9.103 8.230 -0.000 0.000 0.437 32 S N -0.491 115.209 115.700 -0.000 0.000 2.515 32 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 32 S C 1.710 176.310 174.600 -0.000 0.000 0.987 32 S CA 0.518 58.718 58.200 -0.000 0.000 0.936 32 S CB -0.115 63.085 63.200 -0.000 0.000 0.766 32 S HN 0.563 8.873 8.310 -0.000 0.000 0.528 33 G N 1.387 110.187 108.800 -0.000 0.000 2.162 33 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 33 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 33 G C 0.038 174.938 174.900 -0.000 0.000 0.976 33 G CA 0.318 45.418 45.100 -0.000 0.000 0.655 33 G HN 0.713 9.003 8.290 -0.000 0.000 0.533 34 K N 1.933 122.333 120.400 -0.000 0.000 2.466 34 K HA 0.291 4.611 4.320 -0.000 0.000 0.278 34 K C -1.192 175.408 176.600 -0.000 0.000 1.048 34 K CA -0.502 55.785 56.287 -0.000 0.000 1.088 34 K CB 0.449 32.949 32.500 -0.000 0.000 0.884 34 K HN 0.243 8.493 8.250 -0.000 0.000 0.478 35 P HA 0.116 4.536 4.420 -0.000 0.000 0.278 35 P C -0.834 176.466 177.300 -0.000 0.000 1.238 35 P CA -0.520 62.581 63.100 -0.000 0.000 0.794 35 P CB 1.362 33.062 31.700 -0.000 0.000 0.955 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