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 3knd_1_B DATA FIRST_RESID 283 DATA SEQUENCE GKRKHEXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG PSPVKMIKT 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 283 G HA2 0.000 nan 3.960 nan 0.000 0.244 283 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 283 G C 0.000 174.901 174.900 0.002 0.000 0.946 283 G CA 0.000 45.101 45.100 0.001 0.000 0.502 284 K N 1.044 121.446 120.400 0.004 0.000 2.401 284 K HA 0.285 4.605 4.320 0.000 0.000 0.278 284 K C 0.249 176.853 176.600 0.006 0.000 1.018 284 K CA 0.082 56.372 56.287 0.006 0.000 0.981 284 K CB 1.350 33.855 32.500 0.009 0.000 0.933 284 K HN 0.457 nan 8.250 nan 0.000 0.477 285 R N 2.635 123.140 120.500 0.007 0.000 2.422 285 R HA 0.180 4.520 4.340 0.000 0.000 0.307 285 R C -0.144 176.165 176.300 0.014 0.000 1.004 285 R CA -0.813 55.290 56.100 0.004 0.000 0.882 285 R CB 1.334 31.630 30.300 -0.007 0.000 1.164 285 R HN 0.308 nan 8.270 nan 0.000 0.489 286 K N 1.598 122.011 120.400 0.021 0.000 2.397 286 K HA -0.081 4.239 4.320 0.000 0.000 0.265 286 K C 1.138 177.774 176.600 0.059 0.000 0.982 286 K CA 0.070 56.385 56.287 0.046 0.000 0.931 286 K CB 0.520 33.045 32.500 0.041 0.000 0.943 286 K HN 0.598 nan 8.250 nan 0.000 0.501 287 H N 1.456 120.526 119.070 -0.000 0.000 2.423 287 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 287 H C 0.719 176.047 175.328 -0.000 0.000 1.075 287 H CA 1.502 57.550 56.048 -0.000 0.000 1.342 287 H CB 0.473 30.235 29.762 -0.000 0.000 1.395 287 H HN 0.734 nan 8.280 nan 0.000 0.530 323 P HA 0.508 nan 4.420 nan 0.000 0.272 323 P C 0.446 177.742 177.300 -0.007 0.000 1.223 323 P CA -0.188 62.906 63.100 -0.010 0.000 0.784 323 P CB 1.452 33.144 31.700 -0.013 0.000 0.923 324 S N 1.526 117.221 115.700 -0.008 0.000 2.566 324 S HA 0.214 4.684 4.470 0.000 0.000 0.280 324 S C -1.931 172.666 174.600 -0.004 0.000 1.343 324 S CA -0.905 57.292 58.200 -0.006 0.000 1.036 324 S CB -0.552 62.644 63.200 -0.006 0.000 0.866 324 S HN 0.376 nan 8.310 nan 0.000 0.526 325 P HA 0.145 nan 4.420 nan 0.000 0.274 325 P C 0.974 178.273 177.300 -0.002 0.000 1.237 325 P CA -0.571 62.528 63.100 -0.002 0.000 0.793 325 P CB 0.350 32.050 31.700 -0.001 0.000 0.977 326 V N -1.469 118.444 119.914 -0.001 0.000 2.548 326 V HA 0.034 4.154 4.120 0.000 0.000 0.249 326 V C 0.633 176.727 176.094 -0.001 0.000 1.055 326 V CA 1.270 63.569 62.300 -0.002 0.000 1.065 326 V CB -1.163 30.660 31.823 -0.001 0.000 0.681 326 V HN 0.406 nan 8.190 nan 0.000 0.462 327 K N -0.045 120.355 120.400 -0.001 0.000 2.477 327 K HA 0.798 5.118 4.320 0.000 0.000 0.255 327 K C -1.211 175.388 176.600 -0.001 0.000 0.952 327 K CA -0.656 55.630 56.287 -0.001 0.000 0.826 327 K CB 2.583 35.083 32.500 -0.000 0.000 1.331 327 K HN 0.135 nan 8.250 nan 0.000 0.437 328 M N 2.720 122.320 119.600 -0.001 0.000 2.326 328 M HA 0.432 4.912 4.480 0.000 0.000 0.292 328 M C -1.034 175.265 176.300 -0.001 0.000 1.081 328 M CA -0.714 54.585 55.300 -0.001 0.000 0.919 328 M CB 2.286 34.885 32.600 -0.001 0.000 1.634 328 M HN 0.570 nan 8.290 nan 0.000 0.451 329 I N 2.763 123.333 120.570 -0.000 0.000 2.440 329 I HA 0.321 4.491 4.170 0.000 0.000 0.294 329 I C -0.281 175.836 176.117 -0.000 0.000 0.995 329 I CA -0.403 60.897 61.300 -0.000 0.000 1.306 329 I CB 0.955 38.955 38.000 -0.000 0.000 1.407 329 I HN 0.671 nan 8.210 nan 0.000 0.501 330 K N 6.358 126.758 120.400 -0.000 0.000 2.264 330 K HA 0.312 4.632 4.320 0.000 0.000 0.277 330 K C -0.367 176.233 176.600 -0.000 0.000 1.067 330 K CA -0.451 55.836 56.287 -0.000 0.000 0.900 330 K CB 0.681 33.181 32.500 -0.001 0.000 1.124 330 K HN 0.764 nan 8.250 nan 0.000 0.469 331 T N 0.000 114.554 114.554 -0.000 0.000 3.816 331 T HA 0.000 4.350 4.350 0.000 0.000 0.228 331 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 331 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658