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 1l6o_1_E DATA FIRST_RESID 1 DATA SEQUENCE SLKLMTTV 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 1 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 L N 2.548 123.771 121.223 -0.000 0.000 2.334 2 L HA 0.731 5.071 4.340 -0.000 0.000 0.273 2 L C -0.480 176.390 176.870 -0.000 0.000 1.013 2 L CA -0.886 53.954 54.840 -0.000 0.000 0.816 2 L CB 2.010 44.069 42.059 -0.000 0.000 1.278 2 L HN 0.723 8.953 8.230 -0.000 0.000 0.431 3 K N 1.627 122.027 120.400 -0.000 0.000 2.508 3 K HA 0.498 4.818 4.320 -0.000 0.000 0.260 3 K C -1.238 175.362 176.600 -0.000 0.000 0.949 3 K CA -0.685 55.602 56.287 -0.000 0.000 0.834 3 K CB 2.770 35.270 32.500 -0.000 0.000 1.365 3 K HN 0.296 8.546 8.250 -0.000 0.000 0.437 4 L N 2.039 123.262 121.223 -0.000 0.000 2.416 4 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 4 L C 0.181 177.051 176.870 -0.000 0.000 1.161 4 L CA 0.473 55.313 54.840 -0.000 0.000 0.845 4 L CB 0.607 42.666 42.059 -0.000 0.000 1.119 4 L HN 0.828 9.058 8.230 -0.000 0.000 0.464 5 M N 2.145 121.745 119.600 -0.000 0.000 2.999 5 M HA 0.289 4.769 4.480 -0.000 0.000 0.246 5 M C 0.082 176.382 176.300 -0.000 0.000 1.478 5 M CA 1.008 56.308 55.300 -0.000 0.000 1.243 5 M CB 0.552 33.153 32.600 -0.000 0.000 1.213 5 M HN 0.904 9.194 8.290 -0.000 0.000 0.564 6 T N -4.070 110.484 114.554 -0.000 0.000 2.663 6 T HA 0.471 4.821 4.350 -0.000 0.000 0.305 6 T C -0.825 173.875 174.700 -0.000 0.000 1.660 6 T CA -1.044 61.056 62.100 -0.000 0.000 0.976 6 T CB 1.342 70.210 68.868 -0.000 0.000 1.705 6 T HN -0.007 8.233 8.240 -0.000 0.000 0.494 7 T N 0.905 115.459 114.554 -0.000 0.000 2.876 7 T HA 0.818 5.168 4.350 -0.000 0.000 0.289 7 T C -0.055 174.645 174.700 -0.000 0.000 1.014 7 T CA -0.461 61.639 62.100 -0.000 0.000 0.986 7 T CB 1.466 70.334 68.868 -0.000 0.000 1.021 7 T HN 1.404 9.644 8.240 -0.000 0.000 0.458 8 V N 0.000 119.914 119.914 -0.000 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 8 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 8 V HN 0.000 8.190 8.190 -0.000 0.000 0.556