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 1p93_1_F DATA FIRST_RESID 942 DATA SEQUENCE ALLRYLLDK 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 942 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 942 A C 0.000 177.584 177.584 -0.000 0.000 1.274 942 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 942 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 943 L N 0.641 121.864 121.223 -0.000 0.000 2.197 943 L HA 0.212 4.552 4.340 -0.000 0.000 0.215 943 L C 3.248 180.118 176.870 -0.000 0.000 1.095 943 L CA 3.753 58.593 54.840 -0.000 0.000 0.764 943 L CB -2.489 39.570 42.059 -0.000 0.000 0.897 943 L HN 1.763 9.993 8.230 -0.000 0.000 0.436 944 L N -0.926 120.297 121.223 -0.000 0.000 2.017 944 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 944 L C 3.234 180.104 176.870 -0.000 0.000 1.073 944 L CA 4.236 59.075 54.840 -0.000 0.000 0.745 944 L CB -2.229 39.830 42.059 -0.000 0.000 0.894 944 L HN 0.826 9.056 8.230 -0.000 0.000 0.432 945 R N -1.427 119.073 120.500 -0.000 0.000 2.096 945 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 945 R C 2.671 178.971 176.300 -0.000 0.000 1.139 945 R CA 3.406 59.506 56.100 -0.000 0.000 0.952 945 R CB -2.294 28.006 30.300 -0.000 0.000 0.854 945 R HN 1.623 9.893 8.270 -0.000 0.000 0.436 946 Y N -0.160 120.140 120.300 -0.000 0.000 2.151 946 Y HA 0.123 4.673 4.550 -0.000 0.000 0.284 946 Y C 3.283 179.183 175.900 -0.000 0.000 1.166 946 Y CA 3.221 61.321 58.100 -0.000 0.000 1.163 946 Y CB -1.285 37.175 38.460 -0.000 0.000 0.974 946 Y HN 0.646 8.926 8.280 -0.000 0.000 0.511 947 L N 0.218 121.441 121.223 -0.000 0.000 2.056 947 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 947 L C 3.046 179.916 176.870 -0.000 0.000 1.078 947 L CA 2.655 57.495 54.840 -0.000 0.000 0.749 947 L CB -1.817 40.242 42.059 -0.000 0.000 0.901 947 L HN 1.127 9.357 8.230 -0.000 0.000 0.433 948 L N 0.177 121.400 121.223 -0.000 0.000 1.994 948 L HA 0.182 4.522 4.340 -0.000 0.000 0.208 948 L C 1.906 178.776 176.870 -0.000 0.000 1.071 948 L CA 2.499 57.339 54.840 -0.000 0.000 0.745 948 L CB -1.862 40.197 42.059 -0.000 0.000 0.892 948 L HN 0.785 9.015 8.230 -0.000 0.000 0.431 949 D N -0.100 120.300 120.400 -0.000 0.000 2.493 949 D HA 0.681 5.321 4.640 -0.000 0.000 0.235 949 D C 0.099 176.399 176.300 -0.000 0.000 1.117 949 D CA 0.992 54.992 54.000 -0.000 0.000 0.930 949 D CB -0.112 40.688 40.800 -0.000 0.000 1.010 949 D HN 1.281 9.651 8.370 -0.000 0.000 0.514 950 K N 0.000 120.400 120.400 -0.000 0.000 2.780 950 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 950 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 950 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 950 K HN 0.000 8.250 8.250 -0.000 0.000 0.543