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 3g2t_1_D DATA FIRST_RESID 6 DATA SEQUENCE DDVPMVIA 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 6 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 6 D C 0.000 176.300 176.300 -0.000 0.000 2.045 6 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 6 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 7 D N 0.591 120.991 120.400 -0.000 0.000 2.294 7 D HA 0.333 4.973 4.640 -0.000 0.000 0.250 7 D C 0.541 176.841 176.300 -0.000 0.000 1.058 7 D CA -0.256 53.744 54.000 -0.000 0.000 0.950 7 D CB 1.927 42.727 40.800 -0.000 0.000 1.158 7 D HN -0.059 8.311 8.370 -0.000 0.000 0.453 8 V N -0.015 119.899 119.914 -0.000 0.000 2.997 8 V HA 0.659 4.779 4.120 -0.000 0.000 0.311 8 V C -2.139 173.955 176.094 -0.000 0.000 1.066 8 V CA -1.438 60.862 62.300 -0.000 0.000 1.039 8 V CB 0.201 32.024 31.823 -0.000 0.000 1.081 8 V HN 0.509 8.699 8.190 -0.000 0.000 0.467 9 P HA 0.236 4.656 4.420 -0.000 0.000 0.270 9 P C -0.258 177.042 177.300 -0.000 0.000 1.223 9 P CA -0.415 62.684 63.100 -0.000 0.000 0.785 9 P CB 0.270 31.970 31.700 -0.000 0.000 0.923 10 M N 1.843 121.443 119.600 -0.000 0.000 2.239 10 M HA 0.089 4.569 4.480 -0.000 0.000 0.348 10 M C -0.674 175.626 176.300 -0.000 0.000 1.239 10 M CA -0.097 55.203 55.300 -0.000 0.000 1.114 10 M CB 0.346 32.946 32.600 -0.000 0.000 1.641 10 M HN -0.009 8.281 8.290 -0.000 0.000 0.453 11 V N 6.341 126.255 119.914 -0.000 0.000 2.614 11 V HA 0.150 4.270 4.120 -0.000 0.000 0.291 11 V C 0.345 176.439 176.094 -0.000 0.000 1.049 11 V CA -0.578 61.722 62.300 -0.000 0.000 1.038 11 V CB 0.878 32.701 31.823 -0.000 0.000 0.980 11 V HN 0.591 8.781 8.190 -0.000 0.000 0.481 12 I N 4.230 124.800 120.570 -0.000 0.000 2.371 12 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 12 I C 0.830 176.947 176.117 -0.000 0.000 1.028 12 I CA -0.069 61.231 61.300 -0.000 0.000 1.345 12 I CB 0.621 38.621 38.000 -0.000 0.000 1.407 12 I HN 0.734 8.944 8.210 -0.000 0.000 0.501 13 A N 0.000 122.820 122.820 -0.000 0.000 2.254 13 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 13 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 13 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 13 A HN 0.000 8.150 8.150 -0.000 0.000 0.486