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 2byp_1_J DATA FIRST_RESID 401 DATA SEQUENCE GcCSDPRcAW R 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 401 G HA2 0.000 nan 3.960 nan 0.000 0.244 401 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 401 G C 0.000 174.890 174.900 -0.017 0.000 0.946 401 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 402 c N -0.513 118.069 118.600 -0.030 0.000 2.401 402 c HA -0.106 4.464 4.570 -0.000 0.000 0.276 402 c C 2.837 176.902 174.090 -0.041 0.000 1.233 402 c CA 2.099 58.403 56.329 -0.042 0.000 1.753 402 c CB -1.413 41.051 42.510 -0.076 0.000 2.029 402 c HN 0.651 nan 8.230 nan 0.000 0.478 403 C N 0.654 119.930 119.300 -0.040 0.000 2.500 403 C HA 0.069 4.529 4.460 -0.000 0.000 0.273 403 C C 2.751 177.734 174.990 -0.011 0.000 1.428 403 C CA 1.129 60.127 59.018 -0.033 0.000 1.766 403 C CB -1.390 26.329 27.740 -0.036 0.000 1.817 403 C HN 0.756 nan 8.230 nan 0.000 0.543 404 S N -0.456 115.240 115.700 -0.006 0.000 2.524 404 S HA -0.002 4.468 4.470 -0.000 0.000 0.216 404 S C 0.342 174.950 174.600 0.013 0.000 0.987 404 S CA 0.296 58.498 58.200 0.004 0.000 0.909 404 S CB -0.139 63.062 63.200 0.001 0.000 0.781 404 S HN 0.629 nan 8.310 nan 0.000 0.521 405 D N 2.175 122.584 120.400 0.015 0.000 2.313 405 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 405 D C -1.799 174.532 176.300 0.052 0.000 1.142 405 D CA -2.179 51.838 54.000 0.029 0.000 0.847 405 D CB 1.665 42.481 40.800 0.026 0.000 1.082 405 D HN -0.005 nan 8.370 nan 0.000 0.480 406 P HA -0.101 nan 4.420 nan 0.000 0.219 406 P C 0.888 178.258 177.300 0.117 0.000 1.146 406 P CA 0.864 64.009 63.100 0.075 0.000 0.808 406 P CB 0.379 32.109 31.700 0.051 0.000 0.779 407 R N -1.606 118.962 120.500 0.114 0.000 2.240 407 R HA 0.061 4.401 4.340 -0.000 0.000 0.203 407 R C 2.265 178.736 176.300 0.284 0.000 1.011 407 R CA 0.655 56.850 56.100 0.158 0.000 1.007 407 R CB -0.728 29.635 30.300 0.106 0.000 0.911 407 R HN 0.246 nan 8.270 nan 0.000 0.468 408 c N -0.632 118.081 118.600 0.189 0.000 2.820 408 c HA 0.369 4.939 4.570 -0.000 0.000 0.323 408 c C 2.555 176.595 174.090 -0.083 0.000 1.279 408 c CA 0.232 56.610 56.329 0.082 0.000 1.790 408 c CB -0.166 42.344 42.510 0.001 0.000 2.328 408 c HN 0.530 nan 8.230 nan 0.000 0.579 409 A N 1.725 124.567 122.820 0.037 0.000 2.070 409 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 409 A C 2.014 179.585 177.584 -0.022 0.000 1.159 409 A CA 1.445 53.472 52.037 -0.016 0.000 0.656 409 A CB -0.950 18.071 19.000 0.036 0.000 0.800 409 A HN 0.935 nan 8.150 nan 0.000 0.453 410 W N 0.803 122.103 121.300 -0.000 0.000 2.387 410 W HA -0.054 4.606 4.660 -0.000 0.000 0.272 410 W C 0.675 177.194 176.519 -0.000 0.000 1.224 410 W CA 0.412 57.757 57.345 -0.000 0.000 1.210 410 W CB -0.714 28.746 29.460 -0.000 0.000 1.125 410 W HN 0.183 nan 8.180 nan 0.000 0.572 411 R N 0.000 119.923 120.500 -0.961 0.000 0.000 411 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 411 R CA 0.000 55.583 56.100 -0.862 0.000 0.000 411 R CB 0.000 29.790 30.300 -0.849 0.000 0.000 411 R HN 0.000 nan 8.270 nan 0.000 0.000