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 1klg_1_C DATA FIRST_RESID 23 DATA SEQUENCE GELIGILNAA KVPAD 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 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G C 0.000 174.900 174.900 -0.000 0.000 0.946 23 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 24 E N -0.259 119.941 120.200 -0.000 0.000 2.392 24 E HA 0.325 4.675 4.350 -0.000 0.000 0.264 24 E C -0.636 175.964 176.600 -0.000 0.000 1.024 24 E CA -0.480 55.920 56.400 -0.000 0.000 0.903 24 E CB 1.748 31.448 29.700 -0.000 0.000 0.963 24 E HN 0.293 8.653 8.360 -0.000 0.000 0.432 25 L N 3.698 124.921 121.223 -0.000 0.000 2.313 25 L HA 0.133 4.473 4.340 -0.000 0.000 0.282 25 L C -0.558 176.312 176.870 -0.000 0.000 1.092 25 L CA -0.188 54.652 54.840 -0.000 0.000 0.831 25 L CB 0.507 42.566 42.059 -0.000 0.000 1.159 25 L HN 0.510 8.740 8.230 -0.000 0.000 0.442 26 I N 5.006 125.576 120.570 -0.000 0.000 2.396 26 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 26 I C 1.006 177.123 176.117 -0.000 0.000 1.056 26 I CA 0.054 61.354 61.300 -0.000 0.000 1.365 26 I CB 0.562 38.562 38.000 -0.000 0.000 1.407 26 I HN 0.682 8.892 8.210 -0.000 0.000 0.509 27 G N 6.965 115.765 108.800 -0.000 0.000 2.444 27 G HA2 0.472 4.432 3.960 -0.000 0.000 0.268 27 G HA3 0.472 4.432 3.960 -0.000 0.000 0.268 27 G C -0.295 174.605 174.900 -0.000 0.000 1.203 27 G CA -0.387 44.713 45.100 -0.000 0.000 0.835 27 G HN 0.572 8.862 8.290 -0.000 0.000 0.543 28 I N 0.334 120.904 120.570 -0.000 0.000 2.793 28 I HA 0.483 4.653 4.170 -0.000 0.000 0.313 28 I C -0.905 175.212 176.117 -0.000 0.000 0.998 28 I CA -1.043 60.257 61.300 -0.000 0.000 1.140 28 I CB 1.931 39.931 38.000 -0.000 0.000 1.327 28 I HN 0.205 8.415 8.210 -0.000 0.000 0.491 29 L N 5.007 126.230 121.223 -0.000 0.000 2.313 29 L HA 0.409 4.749 4.340 -0.000 0.000 0.283 29 L C -0.421 176.449 176.870 -0.000 0.000 1.013 29 L CA -0.439 54.401 54.840 -0.000 0.000 0.816 29 L CB 1.127 43.186 42.059 -0.000 0.000 1.236 29 L HN 0.477 8.707 8.230 -0.000 0.000 0.419 30 N N 2.912 121.612 118.700 -0.000 0.000 2.513 30 N HA 0.310 5.050 4.740 -0.000 0.000 0.268 30 N C -0.134 175.376 175.510 -0.000 0.000 1.180 30 N CA -0.165 52.885 53.050 -0.000 0.000 0.948 30 N CB 1.331 39.818 38.487 -0.000 0.000 1.083 30 N HN 0.717 9.097 8.380 -0.000 0.000 0.455 31 A N 1.304 124.124 122.820 -0.000 0.000 2.462 31 A HA 0.454 4.774 4.320 -0.000 0.000 0.243 31 A C 0.300 177.884 177.584 -0.000 0.000 1.076 31 A CA -0.411 51.626 52.037 -0.000 0.000 0.773 31 A CB 0.049 19.049 19.000 -0.000 0.000 1.010 31 A HN 0.702 8.852 8.150 -0.000 0.000 0.493 32 A N 3.005 125.825 122.820 -0.000 0.000 2.301 32 A HA 0.509 4.829 4.320 -0.000 0.000 0.298 32 A C 0.244 177.828 177.584 -0.000 0.000 1.185 32 A CA -0.636 51.401 52.037 -0.000 0.000 0.830 32 A CB 0.187 19.187 19.000 -0.000 0.000 1.112 32 A HN 0.785 8.935 8.150 -0.000 0.000 0.508 33 K N 1.703 122.103 120.400 -0.000 0.000 2.368 33 K HA 0.315 4.635 4.320 -0.000 0.000 0.282 33 K C 0.368 176.968 176.600 -0.000 0.000 1.035 33 K CA -0.312 55.975 56.287 -0.000 0.000 0.973 33 K CB 0.909 33.409 32.500 -0.000 0.000 0.957 33 K HN 0.628 8.878 8.250 -0.000 0.000 0.474 34 V N 0.987 120.901 119.914 -0.000 0.000 3.133 34 V HA 0.299 4.419 4.120 -0.000 0.000 0.305 34 V C -1.754 174.340 176.094 -0.000 0.000 1.084 34 V CA -1.679 60.621 62.300 -0.000 0.000 1.089 34 V CB 0.084 31.907 31.823 -0.000 0.000 1.073 34 V HN 0.712 8.902 8.190 -0.000 0.000 0.477 35 P HA 0.242 4.662 4.420 -0.000 0.000 0.265 35 P C -0.014 177.286 177.300 -0.000 0.000 1.193 35 P CA 0.205 63.305 63.100 -0.000 0.000 0.765 35 P CB 0.487 32.187 31.700 -0.000 0.000 0.823 36 A N 3.380 126.200 122.820 -0.000 0.000 2.448 36 A HA 0.107 4.427 4.320 -0.000 0.000 0.239 36 A C 0.575 178.159 177.584 -0.000 0.000 1.080 36 A CA -0.208 51.829 52.037 -0.000 0.000 0.779 36 A CB -0.150 18.850 19.000 -0.000 0.000 1.026 36 A HN 0.576 8.726 8.150 -0.000 0.000 0.499 37 D N 0.000 120.400 120.400 -0.000 0.000 0.000 37 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 37 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 37 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 37 D HN 0.000 8.370 8.370 -0.000 0.000 0.000