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_E 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 0.575 121.798 121.223 -0.000 0.000 2.083 943 L HA 0.321 4.661 4.340 -0.000 0.000 0.209 943 L C 3.323 180.193 176.870 -0.000 0.000 1.083 943 L CA 3.430 58.270 54.840 -0.000 0.000 0.752 943 L CB -2.413 39.646 42.059 -0.000 0.000 0.899 943 L HN 1.772 10.002 8.230 -0.000 0.000 0.433 944 L N -0.358 120.865 121.223 -0.000 0.000 2.151 944 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 944 L C 3.102 179.972 176.870 -0.000 0.000 1.084 944 L CA 4.310 59.150 54.840 -0.000 0.000 0.764 944 L CB -2.395 39.664 42.059 -0.000 0.000 0.891 944 L HN 0.870 9.100 8.230 -0.000 0.000 0.435 945 R N -2.064 118.436 120.500 -0.000 0.000 2.075 945 R HA 0.064 4.404 4.340 -0.000 0.000 0.226 945 R C 2.530 178.830 176.300 -0.000 0.000 1.114 945 R CA 2.425 58.525 56.100 -0.000 0.000 0.972 945 R CB -1.914 28.386 30.300 -0.000 0.000 0.869 945 R HN 1.443 9.713 8.270 -0.000 0.000 0.437 946 Y N 0.199 120.499 120.300 -0.000 0.000 2.181 946 Y HA 0.215 4.765 4.550 -0.000 0.000 0.288 946 Y C 3.182 179.082 175.900 -0.000 0.000 1.146 946 Y CA 2.502 60.602 58.100 -0.000 0.000 1.164 946 Y CB -1.206 37.254 38.460 -0.000 0.000 0.982 946 Y HN 0.526 8.806 8.280 -0.000 0.000 0.515 947 L N 0.526 121.749 121.223 -0.000 0.000 2.017 947 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 947 L C 3.066 179.936 176.870 -0.000 0.000 1.073 947 L CA 3.015 57.855 54.840 -0.000 0.000 0.745 947 L CB -1.865 40.194 42.059 -0.000 0.000 0.894 947 L HN 1.126 9.356 8.230 -0.000 0.000 0.432 948 L N 0.088 121.311 121.223 -0.000 0.000 2.012 948 L HA 0.135 4.475 4.340 -0.000 0.000 0.210 948 L C 1.999 178.869 176.870 -0.000 0.000 1.073 948 L CA 2.775 57.614 54.840 -0.000 0.000 0.748 948 L CB -1.927 40.132 42.059 -0.000 0.000 0.891 948 L HN 0.829 9.059 8.230 -0.000 0.000 0.431 949 D N -0.184 120.216 120.400 -0.000 0.000 2.590 949 D HA 0.625 5.265 4.640 -0.000 0.000 0.280 949 D C 0.142 176.442 176.300 -0.000 0.000 1.197 949 D CA 0.687 54.688 54.000 -0.000 0.000 0.967 949 D CB -0.135 40.665 40.800 -0.000 0.000 0.987 949 D HN 1.120 9.490 8.370 -0.000 0.000 0.508 950 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