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_E DATA FIRST_RESID 497 DATA SEQUENCE FRGLALKYLL TPVN 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 497 F HA 0.000 nan 4.527 nan 0.000 0.279 497 F C 0.000 175.822 175.800 0.036 0.000 0.967 497 F CA 0.000 58.017 58.000 0.029 0.000 1.383 497 F CB 0.000 39.012 39.000 0.020 0.000 1.145 498 R N 0.620 121.324 120.500 0.340 0.000 2.365 498 R HA 0.318 4.658 4.340 0.001 0.000 0.223 498 R C 1.499 177.882 176.300 0.139 0.000 0.899 498 R CA 0.654 56.861 56.100 0.177 0.000 1.059 498 R CB -0.002 30.373 30.300 0.124 0.000 1.086 498 R HN 0.555 nan 8.270 nan 0.000 0.522 499 G N 2.195 111.090 108.800 0.158 0.000 2.537 499 G HA2 -0.190 3.770 3.960 0.001 0.000 0.220 499 G HA3 -0.190 3.770 3.960 0.001 0.000 0.220 499 G C 1.406 176.375 174.900 0.115 0.000 1.111 499 G CA 0.360 45.521 45.100 0.101 0.000 0.748 499 G HN 0.159 nan 8.290 nan 0.000 0.564 500 L N 0.140 121.467 121.223 0.174 0.000 2.263 500 L HA -0.169 4.171 4.340 0.001 0.000 0.216 500 L C 3.131 180.141 176.870 0.234 0.000 1.111 500 L CA 1.064 56.070 54.840 0.275 0.000 0.773 500 L CB -0.408 41.795 42.059 0.240 0.000 0.906 500 L HN 0.364 nan 8.230 nan 0.000 0.439 501 A N -0.854 122.047 122.820 0.136 0.000 2.123 501 A HA 0.042 4.362 4.320 0.001 0.000 0.214 501 A C 2.165 179.792 177.584 0.071 0.000 1.152 501 A CA 0.650 52.746 52.037 0.098 0.000 0.728 501 A CB -0.010 19.030 19.000 0.065 0.000 0.814 501 A HN 0.373 nan 8.150 nan 0.000 0.464 502 L N -1.638 119.617 121.223 0.054 0.000 2.388 502 L HA 0.103 4.444 4.340 0.001 0.000 0.209 502 L C 2.367 179.224 176.870 -0.021 0.000 1.061 502 L CA 0.933 55.783 54.840 0.016 0.000 0.834 502 L CB -0.132 41.929 42.059 0.004 0.000 1.029 502 L HN 0.424 nan 8.230 nan 0.000 0.473 503 K N 0.054 120.425 120.400 -0.048 0.000 2.155 503 K HA -0.135 4.185 4.320 0.001 0.000 0.203 503 K C 0.678 177.039 176.600 -0.399 0.000 1.052 503 K CA 1.358 57.508 56.287 -0.228 0.000 0.948 503 K CB 0.153 32.482 32.500 -0.286 0.000 0.728 503 K HN 0.219 nan 8.250 nan 0.000 0.448 504 Y N 0.798 121.108 120.300 0.017 0.000 2.720 504 Y HA 0.204 4.754 4.550 0.001 0.000 0.268 504 Y C -0.526 175.381 175.900 0.011 0.000 1.142 504 Y CA -1.109 56.999 58.100 0.013 0.000 1.193 504 Y CB 0.590 39.059 38.460 0.013 0.000 1.176 504 Y HN -0.037 nan 8.280 nan 0.000 0.542 505 L N 1.798 123.076 121.223 0.091 0.000 2.806 505 L HA -0.178 4.162 4.340 0.001 0.000 0.282 505 L C 0.399 177.307 176.870 0.064 0.000 1.166 505 L CA 1.032 55.909 54.840 0.063 0.000 0.969 505 L CB 0.131 42.206 42.059 0.026 0.000 1.304 505 L HN 0.444 nan 8.230 nan 0.000 0.474 506 L N 3.128 124.388 121.223 0.062 0.000 2.463 506 L HA 0.136 4.477 4.340 0.001 0.000 0.219 506 L C 1.032 177.921 176.870 0.032 0.000 1.088 506 L CA 0.545 55.415 54.840 0.049 0.000 0.849 506 L CB -0.475 41.611 42.059 0.045 0.000 1.012 506 L HN 0.800 nan 8.230 nan 0.000 0.468 507 T N -2.677 111.894 114.554 0.028 0.000 2.925 507 T HA 0.538 4.888 4.350 0.001 0.000 0.285 507 T C -2.573 172.136 174.700 0.015 0.000 1.021 507 T CA -2.082 60.030 62.100 0.019 0.000 1.042 507 T CB 1.450 70.328 68.868 0.017 0.000 1.037 507 T HN -0.246 nan 8.240 nan 0.000 0.481 508 P HA 0.152 nan 4.420 nan 0.000 0.266 508 P C 0.996 178.300 177.300 0.007 0.000 1.195 508 P CA -0.401 62.704 63.100 0.008 0.000 0.768 508 P CB 0.517 32.221 31.700 0.007 0.000 0.838 509 V N 2.481 122.398 119.914 0.005 0.000 2.237 509 V HA -0.176 3.945 4.120 0.001 0.000 0.245 509 V C 1.544 177.639 176.094 0.002 0.000 1.046 509 V CA 1.329 63.631 62.300 0.003 0.000 1.007 509 V CB -0.852 30.971 31.823 0.001 0.000 0.638 509 V HN 0.806 nan 8.190 nan 0.000 0.445 510 N N 0.000 118.701 118.700 0.002 0.000 1.763 510 N HA 0.000 4.740 4.740 0.001 0.000 0.220 510 N CA 0.000 53.051 53.050 0.001 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