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 1byz_1_A DATA FIRST_RESID 101 DATA SEQUENCE ELLKKLLEEL KG 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 101 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 101 E C 0.000 176.600 176.600 -0.000 0.000 1.382 101 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 101 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 102 L N 1.632 122.855 121.223 -0.000 0.000 2.042 102 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 102 L C 1.073 177.943 176.870 -0.000 0.000 1.076 102 L CA 2.770 57.610 54.840 -0.000 0.000 0.749 102 L CB -0.626 41.434 42.059 -0.000 0.000 0.893 102 L HN -0.192 8.038 8.230 -0.000 0.000 0.432 103 L N -2.953 118.270 121.223 -0.000 0.000 2.093 103 L HA -0.306 4.034 4.340 -0.000 0.000 0.208 103 L C 2.135 179.005 176.870 -0.000 0.000 1.085 103 L CA 3.417 58.257 54.840 -0.000 0.000 0.755 103 L CB -1.167 40.892 42.059 -0.000 0.000 0.904 103 L HN -0.198 8.032 8.230 -0.000 0.000 0.435 104 K N -0.454 119.946 120.400 -0.000 0.000 2.057 104 K HA -0.348 3.972 4.320 -0.000 0.000 0.207 104 K C 2.468 179.068 176.600 -0.000 0.000 1.049 104 K CA 3.520 59.807 56.287 -0.000 0.000 0.931 104 K CB -0.470 32.030 32.500 -0.000 0.000 0.714 104 K HN 0.038 8.288 8.250 -0.000 0.000 0.440 105 K N -0.969 119.431 120.400 -0.000 0.000 2.057 105 K HA -0.281 4.039 4.320 -0.000 0.000 0.206 105 K C 2.452 179.052 176.600 -0.000 0.000 1.050 105 K CA 3.469 59.756 56.287 -0.000 0.000 0.935 105 K CB -0.073 32.427 32.500 -0.000 0.000 0.715 105 K HN -0.224 8.026 8.250 -0.000 0.000 0.439 106 L N -1.001 120.222 121.223 -0.000 0.000 2.056 106 L HA -0.324 4.016 4.340 -0.000 0.000 0.207 106 L C 2.073 178.943 176.870 -0.000 0.000 1.078 106 L CA 2.986 57.826 54.840 -0.000 0.000 0.749 106 L CB -0.219 41.840 42.059 -0.000 0.000 0.901 106 L HN -0.160 8.070 8.230 -0.000 0.000 0.433 107 L N -1.795 119.428 121.223 -0.000 0.000 2.083 107 L HA -0.478 3.862 4.340 -0.000 0.000 0.209 107 L C 2.268 179.138 176.870 -0.000 0.000 1.083 107 L CA 3.272 58.112 54.840 -0.000 0.000 0.752 107 L CB -0.549 41.510 42.059 -0.000 0.000 0.899 107 L HN 0.028 8.258 8.230 -0.000 0.000 0.433 108 E N -0.858 119.342 120.200 -0.000 0.000 2.110 108 E HA -0.426 3.924 4.350 -0.000 0.000 0.193 108 E C 2.182 178.782 176.600 -0.000 0.000 0.988 108 E CA 3.058 59.458 56.400 -0.000 0.000 0.804 108 E CB -0.491 29.209 29.700 -0.000 0.000 0.745 108 E HN -0.280 8.080 8.360 -0.000 0.000 0.458 109 E N -1.218 118.982 120.200 -0.000 0.000 2.072 109 E HA -0.264 4.085 4.350 -0.000 0.000 0.191 109 E C 2.836 179.436 176.600 -0.000 0.000 0.985 109 E CA 2.443 58.843 56.400 -0.000 0.000 0.801 109 E CB -0.264 29.436 29.700 -0.000 0.000 0.750 109 E HN -0.455 7.824 8.360 -0.000 0.080 0.452 110 L N -1.700 119.523 121.223 -0.000 0.000 2.083 110 L HA -0.299 4.041 4.340 -0.000 0.000 0.209 110 L C 2.371 179.241 176.870 -0.000 0.000 1.083 110 L CA 2.020 56.860 54.840 -0.000 0.000 0.752 110 L CB -0.166 41.893 42.059 -0.000 0.000 0.899 110 L HN -0.195 8.035 8.230 -0.000 0.000 0.433 111 K N -1.833 118.567 120.400 -0.000 0.000 2.097 111 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 111 K C 0.853 177.453 176.600 -0.000 0.000 1.049 111 K CA 1.043 57.330 56.287 -0.000 0.000 0.933 111 K CB 0.783 33.283 32.500 -0.000 0.000 0.717 111 K HN -0.419 7.831 8.250 -0.000 0.000 0.442 112 G N 0.000 108.800 108.800 -0.000 0.000 5.446 112 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 112 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 112 G HN 0.000 8.290 8.290 -0.000 0.000 0.925