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_G 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 0.659 121.882 121.223 -0.000 0.000 2.191 943 L HA 0.372 4.712 4.340 -0.000 0.000 0.212 943 L C 3.114 179.984 176.870 -0.000 0.000 1.103 943 L CA 3.142 57.982 54.840 -0.000 0.000 0.769 943 L CB -2.331 39.728 42.059 -0.000 0.000 0.908 943 L HN 1.513 9.743 8.230 -0.000 0.000 0.438 944 L N -0.714 120.509 121.223 -0.000 0.000 2.017 944 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 944 L C 3.211 180.081 176.870 -0.000 0.000 1.073 944 L CA 3.839 58.679 54.840 -0.000 0.000 0.745 944 L CB -2.207 39.852 42.059 -0.000 0.000 0.894 944 L HN 0.785 9.015 8.230 -0.000 0.000 0.432 945 R N -1.456 119.044 120.500 -0.000 0.000 2.097 945 R HA -0.243 4.098 4.340 -0.000 0.000 0.236 945 R C 2.672 178.972 176.300 -0.000 0.000 1.135 945 R CA 3.617 59.717 56.100 -0.000 0.000 0.934 945 R CB -2.225 28.075 30.300 -0.000 0.000 0.846 945 R HN 1.612 9.882 8.270 -0.000 0.000 0.431 946 Y N -0.108 120.192 120.300 -0.000 0.000 2.081 946 Y HA 0.090 4.640 4.550 -0.000 0.000 0.280 946 Y C 3.365 179.265 175.900 -0.000 0.000 1.163 946 Y CA 3.443 61.543 58.100 -0.000 0.000 1.135 946 Y CB -1.397 37.063 38.460 -0.000 0.000 0.970 946 Y HN 0.693 8.973 8.280 -0.000 0.000 0.498 947 L N 0.445 121.668 121.223 -0.000 0.000 2.042 947 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 947 L C 3.052 179.922 176.870 -0.000 0.000 1.076 947 L CA 3.486 58.326 54.840 -0.000 0.000 0.749 947 L CB -1.936 40.123 42.059 -0.000 0.000 0.893 947 L HN 1.218 9.448 8.230 -0.000 0.000 0.432 948 L N 0.018 121.241 121.223 -0.000 0.000 2.007 948 L HA 0.227 4.567 4.340 -0.000 0.000 0.205 948 L C 2.053 178.923 176.870 -0.000 0.000 1.073 948 L CA 2.145 56.985 54.840 -0.000 0.000 0.744 948 L CB -1.871 40.188 42.059 -0.000 0.000 0.898 948 L HN 0.758 8.988 8.230 -0.000 0.000 0.435 949 D N 0.439 120.839 120.400 -0.000 0.000 2.470 949 D HA 0.633 5.273 4.640 -0.000 0.000 0.226 949 D C 0.232 176.532 176.300 -0.000 0.000 1.196 949 D CA 1.238 55.238 54.000 -0.000 0.000 0.979 949 D CB -0.629 40.171 40.800 -0.000 0.000 1.059 949 D HN 1.381 9.751 8.370 -0.000 0.000 0.515 950 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