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_C 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 0.414 120.814 120.400 -0.000 0.000 2.385 7 D HA 0.574 5.214 4.640 -0.000 0.000 0.254 7 D C 0.100 176.400 176.300 -0.000 0.000 1.053 7 D CA -0.468 53.532 54.000 -0.000 0.000 0.992 7 D CB 2.209 43.009 40.800 -0.000 0.000 1.145 7 D HN 0.298 8.668 8.370 -0.000 0.000 0.523 8 V N -0.969 118.945 119.914 -0.000 0.000 2.966 8 V HA 0.713 4.833 4.120 -0.000 0.000 0.317 8 V C -2.290 173.804 176.094 -0.000 0.000 1.070 8 V CA -1.502 60.798 62.300 -0.000 0.000 1.008 8 V CB 0.414 32.237 31.823 -0.000 0.000 1.070 8 V HN 0.472 8.662 8.190 -0.000 0.000 0.457 9 P HA 0.248 4.668 4.420 -0.000 0.000 0.269 9 P C -0.303 176.997 177.300 -0.000 0.000 1.209 9 P CA -0.333 62.767 63.100 -0.000 0.000 0.776 9 P CB 0.264 31.964 31.700 -0.000 0.000 0.876 10 M N 2.814 122.414 119.600 -0.000 0.000 2.238 10 M HA 0.106 4.586 4.480 -0.000 0.000 0.350 10 M C -0.730 175.570 176.300 -0.000 0.000 1.321 10 M CA -0.089 55.211 55.300 -0.000 0.000 1.097 10 M CB 0.265 32.865 32.600 -0.000 0.000 1.713 10 M HN -0.015 8.275 8.290 -0.000 0.000 0.455 11 V N 6.681 126.595 119.914 -0.000 0.000 2.614 11 V HA 0.157 4.277 4.120 -0.000 0.000 0.291 11 V C 0.375 176.469 176.094 -0.000 0.000 1.049 11 V CA -0.530 61.770 62.300 -0.000 0.000 1.038 11 V CB 0.860 32.683 31.823 -0.000 0.000 0.980 11 V HN 0.628 8.818 8.190 -0.000 0.000 0.481 12 I N 4.216 124.786 120.570 -0.000 0.000 2.342 12 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 12 I C 0.772 176.889 176.117 -0.000 0.000 1.010 12 I CA -0.180 61.120 61.300 -0.000 0.000 1.308 12 I CB 0.694 38.694 38.000 -0.000 0.000 1.400 12 I HN 0.717 8.927 8.210 -0.000 0.000 0.488 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