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_H 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 0.663 121.886 121.223 -0.000 0.000 2.089 943 L HA 0.192 4.532 4.340 -0.000 0.000 0.213 943 L C 3.299 180.169 176.870 -0.000 0.000 1.079 943 L CA 3.947 58.788 54.840 -0.000 0.000 0.758 943 L CB -2.482 39.577 42.059 -0.000 0.000 0.891 943 L HN 1.711 9.941 8.230 -0.000 0.000 0.433 944 L N -0.862 120.361 121.223 -0.000 0.000 1.956 944 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 944 L C 3.260 180.130 176.870 -0.000 0.000 1.073 944 L CA 4.907 59.747 54.840 -0.000 0.000 0.762 944 L CB -2.274 39.785 42.059 -0.000 0.000 0.889 944 L HN 0.873 9.103 8.230 -0.000 0.000 0.433 945 R N -1.369 119.131 120.500 -0.000 0.000 2.119 945 R HA -0.243 4.097 4.340 -0.000 0.000 0.246 945 R C 2.707 179.007 176.300 -0.000 0.000 1.146 945 R CA 3.447 59.547 56.100 -0.000 0.000 0.962 945 R CB -2.414 27.886 30.300 -0.000 0.000 0.863 945 R HN 1.716 9.986 8.270 -0.000 0.000 0.442 946 Y N -0.448 119.852 120.300 -0.000 0.000 2.165 946 Y HA 0.157 4.707 4.550 -0.000 0.000 0.286 946 Y C 3.240 179.140 175.900 -0.000 0.000 1.155 946 Y CA 2.929 61.029 58.100 -0.000 0.000 1.164 946 Y CB -1.151 37.309 38.460 -0.000 0.000 0.978 946 Y HN 0.658 8.938 8.280 -0.000 0.000 0.513 947 L N -0.016 121.207 121.223 -0.000 0.000 2.313 947 L HA 0.312 4.652 4.340 -0.000 0.000 0.214 947 L C 2.799 179.669 176.870 -0.000 0.000 1.119 947 L CA 1.958 56.798 54.840 -0.000 0.000 0.809 947 L CB -1.723 40.336 42.059 -0.000 0.000 0.933 947 L HN 1.045 9.275 8.230 -0.000 0.000 0.449 948 L N -0.307 120.916 121.223 -0.000 0.000 2.071 948 L HA 0.348 4.688 4.340 -0.000 0.000 0.201 948 L C 1.840 178.710 176.870 -0.000 0.000 1.076 948 L CA 1.640 56.480 54.840 -0.000 0.000 0.755 948 L CB -1.565 40.494 42.059 -0.000 0.000 0.915 948 L HN 0.658 8.888 8.230 -0.000 0.000 0.445 949 D N 0.402 120.802 120.400 -0.000 0.000 2.468 949 D HA 0.649 5.289 4.640 -0.000 0.000 0.218 949 D C 0.155 176.455 176.300 -0.000 0.000 1.155 949 D CA 1.051 55.051 54.000 -0.000 0.000 0.924 949 D CB -0.367 40.433 40.800 -0.000 0.000 1.029 949 D HN 1.285 9.655 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