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 2drm_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKPVPPPRGA KPAPPPRT 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 K N 1.241 121.641 120.400 -0.000 0.000 2.536 3 K HA 0.845 5.165 4.320 -0.000 0.000 0.269 3 K C -2.833 173.767 176.600 -0.000 0.000 0.965 3 K CA -1.377 54.910 56.287 -0.000 0.000 0.860 3 K CB 1.643 34.143 32.500 -0.000 0.000 1.423 3 K HN 0.256 8.506 8.250 -0.000 0.000 0.438 4 P HA 0.109 4.529 4.420 -0.000 0.000 0.274 4 P C -0.491 176.809 177.300 -0.000 0.000 1.246 4 P CA -0.721 62.379 63.100 -0.000 0.000 0.795 4 P CB 0.874 32.574 31.700 -0.000 0.000 1.006 5 V N 2.558 122.472 119.914 -0.000 0.000 2.637 5 V HA 0.138 4.258 4.120 -0.000 0.000 0.296 5 V C -1.848 174.246 176.094 -0.000 0.000 1.046 5 V CA -1.320 60.980 62.300 -0.000 0.000 1.066 5 V CB 0.023 31.846 31.823 -0.000 0.000 0.968 5 V HN 0.620 8.810 8.190 -0.000 0.000 0.483 6 P HA 0.259 4.679 4.420 -0.000 0.000 0.268 6 P C -2.592 174.708 177.300 -0.000 0.000 1.208 6 P CA -0.726 62.374 63.100 -0.000 0.000 0.777 6 P CB -0.297 31.403 31.700 -0.000 0.000 0.875 7 P HA 0.205 4.625 4.420 -0.000 0.000 0.272 7 P C -2.304 174.996 177.300 -0.000 0.000 1.223 7 P CA -0.979 62.121 63.100 -0.000 0.000 0.784 7 P CB -1.025 30.674 31.700 -0.000 0.000 0.923 8 P HA 0.098 4.518 4.420 -0.000 0.000 0.265 8 P C -0.201 177.099 177.300 -0.000 0.000 1.187 8 P CA 0.378 63.478 63.100 -0.000 0.000 0.766 8 P CB 0.472 32.172 31.700 -0.000 0.000 0.820 9 R N 0.946 121.446 120.500 -0.000 0.000 2.500 9 R HA 0.469 4.809 4.340 -0.000 0.000 0.277 9 R C 1.591 177.891 176.300 -0.000 0.000 1.026 9 R CA -0.399 55.701 56.100 -0.000 0.000 1.058 9 R CB 0.689 30.989 30.300 -0.000 0.000 1.078 9 R HN 0.578 8.848 8.270 -0.000 0.000 0.509 10 G N 0.382 109.182 108.800 -0.000 0.000 3.042 10 G HA2 0.185 4.145 3.960 -0.000 0.000 0.212 10 G HA3 0.185 4.145 3.960 -0.000 0.000 0.212 10 G C 0.433 175.333 174.900 -0.000 0.000 1.166 10 G CA 0.301 45.401 45.100 -0.000 0.000 0.767 10 G HN 0.803 9.093 8.290 -0.000 0.000 0.546 11 A N 0.313 123.133 122.820 -0.000 0.000 2.362 11 A HA -0.062 4.258 4.320 -0.000 0.000 0.290 11 A C 0.546 178.130 177.584 -0.000 0.000 1.441 11 A CA 1.560 53.597 52.037 -0.000 0.000 0.743 11 A CB -1.989 17.012 19.000 -0.000 0.000 1.125 11 A HN 1.028 9.178 8.150 -0.000 0.000 0.378 12 K N -0.082 120.318 120.400 -0.000 0.000 2.536 12 K HA 0.826 5.146 4.320 -0.000 0.000 0.269 12 K C -2.838 173.762 176.600 -0.000 0.000 0.965 12 K CA -1.426 54.861 56.287 -0.000 0.000 0.860 12 K CB 1.424 33.924 32.500 -0.000 0.000 1.423 12 K HN 0.185 8.435 8.250 -0.000 0.000 0.438 13 P HA 0.222 4.642 4.420 -0.000 0.000 0.274 13 P C -0.710 176.590 177.300 -0.000 0.000 1.237 13 P CA -0.574 62.526 63.100 -0.000 0.000 0.793 13 P CB 0.719 32.419 31.700 -0.000 0.000 0.977 14 A N 2.608 125.428 122.820 -0.000 0.000 2.477 14 A HA 0.422 4.742 4.320 -0.000 0.000 0.246 14 A C -1.868 175.716 177.584 -0.000 0.000 1.078 14 A CA -0.902 51.135 52.037 -0.000 0.000 0.770 14 A CB -1.390 17.610 19.000 -0.000 0.000 1.011 14 A HN 0.449 8.599 8.150 -0.000 0.000 0.494 15 P HA 0.292 4.712 4.420 -0.000 0.000 0.268 15 P C -2.357 174.943 177.300 -0.000 0.000 1.208 15 P CA -0.570 62.530 63.100 -0.000 0.000 0.777 15 P CB -0.315 31.385 31.700 -0.000 0.000 0.875 16 P HA 0.218 4.638 4.420 -0.000 0.000 0.272 16 P C -2.350 174.950 177.300 -0.000 0.000 1.230 16 P CA -1.073 62.027 63.100 -0.000 0.000 0.788 16 P CB -1.048 30.652 31.700 -0.000 0.000 0.949 17 P HA 0.077 4.497 4.420 -0.000 0.000 0.264 17 P C 0.437 177.737 177.300 -0.000 0.000 1.183 17 P CA 0.282 63.383 63.100 -0.000 0.000 0.763 17 P CB 0.436 32.136 31.700 -0.000 0.000 0.807 18 R N 0.439 120.939 120.500 -0.000 0.000 2.246 18 R HA 0.114 4.454 4.340 -0.000 0.000 0.199 18 R C 0.637 176.937 176.300 -0.000 0.000 0.984 18 R CA 0.662 56.762 56.100 -0.000 0.000 1.015 18 R CB 0.057 30.357 30.300 -0.000 0.000 0.930 18 R HN 0.467 8.737 8.270 -0.000 0.000 0.475 19 T N 0.000 114.554 114.554 -0.000 0.000 0.000 19 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 19 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 19 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 19 T HN 0.000 8.240 8.240 -0.000 0.000 0.000