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 3fqt_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLLGSPVRA 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 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 L N 1.104 122.327 121.223 -0.000 0.000 2.466 2 L HA 0.425 4.765 4.340 -0.000 0.000 0.257 2 L C 1.026 177.896 176.870 -0.000 0.000 1.189 2 L CA -0.701 54.139 54.840 -0.000 0.000 0.813 2 L CB 0.633 42.692 42.059 -0.000 0.000 1.118 2 L HN 0.422 8.652 8.230 -0.000 0.000 0.471 3 L N 0.514 121.737 121.223 -0.000 0.000 2.482 3 L HA 0.135 4.475 4.340 -0.000 0.000 0.273 3 L C 1.110 177.980 176.870 -0.000 0.000 1.228 3 L CA 0.122 54.962 54.840 -0.000 0.000 0.827 3 L CB 0.403 42.462 42.059 -0.000 0.000 1.099 3 L HN 0.719 8.949 8.230 -0.000 0.000 0.494 4 G N 0.222 109.022 108.800 -0.000 0.000 2.525 4 G HA2 0.042 4.002 3.960 -0.000 0.000 0.276 4 G HA3 0.042 4.002 3.960 -0.000 0.000 0.276 4 G C -0.126 174.774 174.900 -0.000 0.000 1.388 4 G CA -0.457 44.643 45.100 -0.000 0.000 1.050 4 G HN 0.569 8.859 8.290 -0.000 0.000 0.520 5 S N 0.633 116.333 115.700 -0.000 0.000 2.673 5 S HA 0.180 4.650 4.470 -0.000 0.000 0.308 5 S C -1.831 172.769 174.600 -0.000 0.000 1.246 5 S CA -0.921 57.279 58.200 -0.000 0.000 1.077 5 S CB -0.268 62.932 63.200 -0.000 0.000 0.814 5 S HN 0.346 8.656 8.310 -0.000 0.000 0.503 6 P HA 0.231 4.651 4.420 -0.000 0.000 0.275 6 P C -0.859 176.441 177.300 -0.000 0.000 1.227 6 P CA -0.630 62.470 63.100 -0.000 0.000 0.781 6 P CB 0.552 32.252 31.700 -0.000 0.000 0.906 7 V N 3.822 123.736 119.914 -0.000 0.000 2.715 7 V HA 0.085 4.205 4.120 -0.000 0.000 0.299 7 V C 1.063 177.157 176.094 -0.000 0.000 1.054 7 V CA -0.072 62.228 62.300 -0.000 0.000 1.077 7 V CB 0.199 32.022 31.823 -0.000 0.000 0.972 7 V HN 0.495 8.685 8.190 -0.000 0.000 0.484 8 R N 2.531 123.031 120.500 -0.000 0.000 2.641 8 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 8 R C 0.365 176.665 176.300 -0.000 0.000 1.074 8 R CA 0.475 56.575 56.100 -0.000 0.000 1.133 8 R CB 0.353 30.653 30.300 -0.000 0.000 1.029 8 R HN 0.935 9.205 8.270 -0.000 0.000 0.488 9 A N 0.000 122.820 122.820 -0.000 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A HN 0.000 8.150 8.150 -0.000 0.000 0.486