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 2x4y_1_P DATA FIRST_RESID 25 DATA SEQUENCE ARKSAPATGG VXK 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 25 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 25 A C 0.000 177.584 177.584 -0.000 0.000 1.274 25 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 25 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 26 R N 0.308 120.808 120.500 -0.000 0.000 2.075 26 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 26 R C 2.137 178.437 176.300 -0.000 0.000 1.126 26 R CA 1.930 58.030 56.100 -0.000 0.000 0.963 26 R CB -0.169 30.131 30.300 -0.000 0.000 0.858 26 R HN 0.403 8.673 8.270 -0.000 0.000 0.435 27 K N 0.294 120.694 120.400 -0.000 0.000 2.103 27 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 27 K C 1.936 178.536 176.600 -0.000 0.000 1.048 27 K CA 1.812 58.099 56.287 -0.000 0.000 0.930 27 K CB -0.289 32.211 32.500 -0.000 0.000 0.716 27 K HN 0.202 8.452 8.250 -0.000 0.000 0.444 28 S N 0.168 115.868 115.700 -0.000 0.000 2.428 28 S HA 0.044 4.514 4.470 -0.000 0.000 0.230 28 S C 0.729 175.329 174.600 -0.000 0.000 1.014 28 S CA 0.571 58.771 58.200 -0.000 0.000 0.957 28 S CB -0.240 62.960 63.200 -0.000 0.000 0.784 28 S HN 0.387 8.697 8.310 -0.000 0.000 0.499 29 A N 2.470 125.290 122.820 -0.000 0.000 2.498 29 A HA 0.474 4.794 4.320 -0.000 0.000 0.239 29 A C -2.153 175.431 177.584 -0.000 0.000 1.068 29 A CA -1.046 50.992 52.037 -0.000 0.000 0.766 29 A CB -0.501 18.499 19.000 -0.000 0.000 1.003 29 A HN 0.415 8.565 8.150 -0.000 0.000 0.497 30 P HA 0.289 4.709 4.420 -0.000 0.000 0.265 30 P C 0.062 177.362 177.300 -0.000 0.000 1.193 30 P CA 0.353 63.453 63.100 -0.000 0.000 0.765 30 P CB 0.441 32.141 31.700 -0.000 0.000 0.823 31 A N 3.022 125.842 122.820 -0.000 0.000 2.520 31 A HA 0.442 4.762 4.320 -0.000 0.000 0.235 31 A C 0.716 178.300 177.584 -0.000 0.000 1.065 31 A CA 0.448 52.485 52.037 -0.000 0.000 0.764 31 A CB -0.480 18.520 19.000 -0.000 0.000 1.002 31 A HN 0.650 8.800 8.150 -0.000 0.000 0.502 32 T N -0.446 114.108 114.554 -0.000 0.000 2.930 32 T HA 0.741 5.091 4.350 -0.000 0.000 0.290 32 T C 0.507 175.207 174.700 -0.000 0.000 1.052 32 T CA -0.148 61.952 62.100 -0.000 0.000 1.017 32 T CB 1.621 70.489 68.868 -0.000 0.000 1.137 32 T HN 1.170 9.410 8.240 -0.000 0.000 0.511 33 G N -0.341 108.459 108.800 -0.000 0.000 2.630 33 G HA2 0.633 4.593 3.960 -0.000 0.000 0.223 33 G HA3 0.633 4.593 3.960 -0.000 0.000 0.223 33 G C 0.457 175.357 174.900 -0.000 0.000 1.434 33 G CA -0.463 44.637 45.100 -0.000 0.000 1.057 33 G HN 1.004 9.294 8.290 -0.000 0.000 0.570 34 G N -1.783 107.017 108.800 -0.000 0.000 2.509 34 G HA2 0.446 4.406 3.960 -0.000 0.000 0.269 34 G HA3 0.446 4.406 3.960 -0.000 0.000 0.269 34 G C 0.099 174.999 174.900 -0.000 0.000 1.416 34 G CA -0.078 45.022 45.100 -0.000 0.000 1.052 34 G HN 0.563 8.853 8.290 -0.000 0.000 0.542 37 K N 0.000 120.400 120.400 -0.000 0.000 0.000 37 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 37 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 37 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 37 K HN 0.000 8.250 8.250 -0.000 0.000 0.000