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 2atp_1_E DATA FIRST_RESID 23 DATA SEQUENCE RKDGSSA 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 23 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 23 R C 0.000 176.300 176.300 -0.000 0.000 0.893 23 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 23 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 24 K N 1.708 122.108 120.400 -0.000 0.000 2.577 24 K HA 0.088 4.408 4.320 -0.000 0.000 0.210 24 K C 0.063 176.663 176.600 -0.000 0.000 1.048 24 K CA 0.111 56.398 56.287 -0.000 0.000 1.188 24 K CB 0.414 32.914 32.500 -0.000 0.000 0.910 24 K HN 0.332 8.582 8.250 -0.000 0.000 0.483 25 D N 1.141 121.541 120.400 -0.000 0.000 2.091 25 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 25 D C 1.813 178.113 176.300 -0.000 0.000 0.980 25 D CA 1.303 55.303 54.000 -0.000 0.000 0.831 25 D CB 0.107 40.907 40.800 -0.000 0.000 0.987 25 D HN 0.297 8.667 8.370 -0.000 0.000 0.460 26 G N -0.775 108.025 108.800 -0.000 0.000 2.464 26 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 26 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 26 G C 1.442 176.342 174.900 -0.000 0.000 1.138 26 G CA 0.451 45.551 45.100 -0.000 0.000 0.793 26 G HN 0.215 8.505 8.290 -0.000 0.000 0.539 27 S N 1.437 117.137 115.700 -0.000 0.000 2.881 27 S HA 0.141 4.611 4.470 -0.000 0.000 0.228 27 S C 1.845 176.445 174.600 -0.000 0.000 0.965 27 S CA 0.545 58.745 58.200 -0.000 0.000 0.998 27 S CB -0.445 62.755 63.200 -0.000 0.000 0.795 27 S HN 0.721 9.031 8.310 -0.000 0.000 0.518 28 S N 1.641 117.341 115.700 -0.000 0.000 4.134 28 S HA -0.222 4.248 4.470 -0.000 0.000 0.538 28 S C 0.765 175.365 174.600 -0.000 0.000 1.224 28 S CA 0.712 58.912 58.200 -0.000 0.000 3.613 28 S CB -1.494 61.706 63.200 -0.000 0.000 2.065 28 S HN 2.018 10.328 8.310 -0.000 0.000 0.493 29 A N 0.000 122.820 122.820 -0.000 0.000 2.254 29 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 29 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 29 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 29 A HN 0.000 8.150 8.150 -0.000 0.000 0.486