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 3f7d_1_B DATA FIRST_RESID 139 DATA SEQUENCE PSLLKKLLLA 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 139 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 139 P C 0.000 177.300 177.300 -0.000 0.000 1.155 139 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 139 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 140 S N 0.810 116.510 115.700 -0.000 0.000 2.516 140 S HA 0.351 4.821 4.470 -0.000 0.000 0.268 140 S C 1.178 175.778 174.600 -0.000 0.000 1.251 140 S CA -0.572 57.628 58.200 -0.000 0.000 1.153 140 S CB 0.197 63.397 63.200 -0.000 0.000 1.009 140 S HN 0.152 8.462 8.310 -0.000 0.000 0.479 141 L N 3.744 124.967 121.223 -0.000 0.000 2.012 141 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 141 L C 2.350 179.220 176.870 -0.000 0.000 1.073 141 L CA 1.088 55.928 54.840 -0.000 0.000 0.748 141 L CB -0.505 41.554 42.059 -0.000 0.000 0.891 141 L HN 0.553 8.783 8.230 -0.000 0.000 0.431 142 L N 0.323 121.546 121.223 -0.000 0.000 1.989 142 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 142 L C 2.576 179.446 176.870 -0.000 0.000 1.071 142 L CA 1.942 56.782 54.840 -0.000 0.000 0.749 142 L CB -0.689 41.370 42.059 -0.000 0.000 0.890 142 L HN 0.161 8.391 8.230 -0.000 0.000 0.431 143 K N -0.588 119.812 120.400 -0.000 0.000 2.097 143 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 143 K C 2.322 178.922 176.600 -0.000 0.000 1.049 143 K CA 1.615 57.902 56.287 -0.000 0.000 0.933 143 K CB -0.135 32.365 32.500 -0.000 0.000 0.717 143 K HN 0.337 8.587 8.250 -0.000 0.000 0.442 144 K N 0.769 121.169 120.400 -0.000 0.000 2.032 144 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 144 K C 2.146 178.746 176.600 -0.000 0.000 1.048 144 K CA 1.353 57.640 56.287 -0.000 0.000 0.927 144 K CB -0.106 32.394 32.500 -0.000 0.000 0.712 144 K HN 0.148 8.398 8.250 -0.000 0.000 0.441 145 L N 0.848 122.071 121.223 -0.000 0.000 2.046 145 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 145 L C 2.252 179.122 176.870 -0.000 0.000 1.077 145 L CA 1.022 55.862 54.840 -0.000 0.000 0.747 145 L CB -0.202 41.857 42.059 -0.000 0.000 0.896 145 L HN 0.247 8.477 8.230 -0.000 0.000 0.432 146 L N -0.926 120.297 121.223 -0.000 0.000 2.465 146 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 146 L C 1.941 178.811 176.870 -0.000 0.000 1.145 146 L CA 0.611 55.451 54.840 -0.000 0.000 0.834 146 L CB -0.050 42.009 42.059 -0.000 0.000 0.944 146 L HN 0.303 8.533 8.230 -0.000 0.000 0.451 147 L N -1.370 119.853 121.223 -0.000 0.000 2.575 147 L HA 0.275 4.615 4.340 -0.000 0.000 0.228 147 L C 1.647 178.517 176.870 -0.000 0.000 1.075 147 L CA -0.329 54.511 54.840 -0.000 0.000 0.867 147 L CB -0.183 41.876 42.059 -0.000 0.000 1.097 147 L HN 0.093 8.323 8.230 -0.000 0.000 0.485 148 A N 0.000 122.820 122.820 -0.000 0.000 2.254 148 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 148 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 148 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 148 A HN 0.000 8.150 8.150 -0.000 0.000 0.486