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 3bua_1_H DATA FIRST_RESID 499 DATA SEQUENCE GLALKYLLTP VN 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 499 G HA2 0.000 nan 3.960 nan 0.000 0.244 499 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 499 G C 0.000 174.938 174.900 0.063 0.000 0.946 499 G CA 0.000 45.117 45.100 0.029 0.000 0.502 500 L N 0.843 122.135 121.223 0.115 0.000 2.127 500 L HA -0.085 4.255 4.340 0.000 0.000 0.211 500 L C 3.025 180.016 176.870 0.201 0.000 1.089 500 L CA 2.267 57.249 54.840 0.237 0.000 0.757 500 L CB -0.683 41.471 42.059 0.158 0.000 0.899 500 L HN 0.385 nan 8.230 nan 0.000 0.434 501 A N -0.677 122.205 122.820 0.103 0.000 1.968 501 A HA -0.084 4.236 4.320 0.000 0.000 0.217 501 A C 2.223 179.840 177.584 0.055 0.000 1.169 501 A CA 0.959 53.040 52.037 0.074 0.000 0.638 501 A CB -0.181 18.846 19.000 0.044 0.000 0.812 501 A HN 0.379 nan 8.150 nan 0.000 0.446 502 L N -1.469 119.773 121.223 0.033 0.000 2.357 502 L HA 0.056 4.396 4.340 0.000 0.000 0.211 502 L C 2.480 179.329 176.870 -0.035 0.000 1.075 502 L CA 0.889 55.730 54.840 0.002 0.000 0.830 502 L CB -0.208 41.846 42.059 -0.007 0.000 0.996 502 L HN 0.381 nan 8.230 nan 0.000 0.467 503 K N 0.228 120.587 120.400 -0.067 0.000 2.103 503 K HA -0.127 4.193 4.320 0.000 0.000 0.204 503 K C 0.543 176.919 176.600 -0.375 0.000 1.052 503 K CA 1.295 57.437 56.287 -0.242 0.000 0.945 503 K CB 0.186 32.488 32.500 -0.329 0.000 0.722 503 K HN 0.225 nan 8.250 nan 0.000 0.443 504 Y N 0.992 121.292 120.300 -0.000 0.000 2.736 504 Y HA 0.190 4.740 4.550 -0.000 0.000 0.293 504 Y C -0.424 175.476 175.900 -0.000 0.000 1.062 504 Y CA -1.028 57.072 58.100 -0.000 0.000 1.247 504 Y CB 0.426 38.886 38.460 -0.000 0.000 1.200 504 Y HN -0.024 nan 8.280 nan 0.000 0.552 505 L N 1.499 122.770 121.223 0.080 0.000 2.667 505 L HA -0.125 4.215 4.340 0.000 0.000 0.278 505 L C 0.331 177.235 176.870 0.057 0.000 1.217 505 L CA 1.036 55.909 54.840 0.055 0.000 0.935 505 L CB 0.363 42.434 42.059 0.020 0.000 1.193 505 L HN 0.456 nan 8.230 nan 0.000 0.493 506 L N 3.054 124.308 121.223 0.051 0.000 2.425 506 L HA 0.167 4.507 4.340 0.000 0.000 0.215 506 L C 1.045 177.931 176.870 0.026 0.000 1.065 506 L CA 0.534 55.398 54.840 0.041 0.000 0.842 506 L CB -0.397 41.685 42.059 0.038 0.000 1.033 506 L HN 0.804 nan 8.230 nan 0.000 0.474 507 T N -2.247 112.320 114.554 0.022 0.000 2.943 507 T HA 0.510 4.860 4.350 0.000 0.000 0.284 507 T C -2.572 172.135 174.700 0.012 0.000 1.015 507 T CA -1.940 60.169 62.100 0.015 0.000 1.042 507 T CB 1.298 70.174 68.868 0.013 0.000 1.055 507 T HN -0.228 nan 8.240 nan 0.000 0.500 508 P HA 0.204 nan 4.420 nan 0.000 0.267 508 P C 1.167 178.471 177.300 0.006 0.000 1.205 508 P CA -0.421 62.684 63.100 0.007 0.000 0.765 508 P CB 0.564 32.267 31.700 0.006 0.000 0.828 509 V N 2.713 122.630 119.914 0.004 0.000 2.220 509 V HA -0.268 3.852 4.120 0.000 0.000 0.250 509 V C 1.602 177.698 176.094 0.003 0.000 1.056 509 V CA 1.637 63.939 62.300 0.003 0.000 1.016 509 V CB -0.872 30.952 31.823 0.001 0.000 0.639 509 V HN 0.785 nan 8.190 nan 0.000 0.446 510 N N 0.000 118.701 118.700 0.002 0.000 1.763 510 N HA 0.000 4.740 4.740 0.000 0.000 0.220 510 N CA 0.000 53.051 53.050 0.002 0.000 0.885 510 N CB 0.000 38.488 38.487 0.002 0.000 1.341 510 N HN 0.000 nan 8.380 nan 0.000 0.667