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 1s8d_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLANTVATL 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 3.371 124.594 121.223 -0.000 0.000 2.464 2 L HA 0.547 4.887 4.340 -0.000 0.000 0.264 2 L C 1.191 178.061 176.870 -0.000 0.000 1.199 2 L CA -0.343 54.497 54.840 -0.000 0.000 0.818 2 L CB 0.420 42.479 42.059 -0.000 0.000 1.102 2 L HN 0.853 9.083 8.230 -0.000 0.000 0.473 3 A N 1.330 124.150 122.820 -0.000 0.000 2.425 3 A HA 0.025 4.345 4.320 -0.000 0.000 0.242 3 A C 0.732 178.316 177.584 -0.000 0.000 1.077 3 A CA -0.074 51.963 52.037 -0.000 0.000 0.781 3 A CB 0.063 19.063 19.000 -0.000 0.000 1.020 3 A HN 0.840 8.990 8.150 -0.000 0.000 0.494 4 N N -0.714 117.986 118.700 -0.000 0.000 2.424 4 N HA 0.043 4.783 4.740 -0.000 0.000 0.178 4 N C -0.144 175.366 175.510 -0.000 0.000 1.060 4 N CA 1.143 54.193 53.050 -0.000 0.000 0.901 4 N CB 0.292 38.779 38.487 -0.000 0.000 0.979 4 N HN 0.573 8.953 8.380 -0.000 0.000 0.451 5 T N -0.146 114.408 114.554 -0.000 0.000 2.876 5 T HA 0.552 4.902 4.350 -0.000 0.000 0.289 5 T C -1.191 173.509 174.700 -0.000 0.000 1.014 5 T CA -0.627 61.473 62.100 -0.000 0.000 0.986 5 T CB 2.330 71.198 68.868 -0.000 0.000 1.021 5 T HN -0.197 8.043 8.240 -0.000 0.000 0.458 6 V N 1.718 121.632 119.914 -0.000 0.000 2.439 6 V HA 0.687 4.807 4.120 -0.000 0.000 0.277 6 V C 0.248 176.342 176.094 -0.000 0.000 1.008 6 V CA -1.256 61.044 62.300 -0.000 0.000 0.846 6 V CB 0.880 32.703 31.823 -0.000 0.000 1.031 6 V HN 1.106 9.296 8.190 -0.000 0.000 0.441 7 A N 3.367 126.187 122.820 -0.000 0.000 2.388 7 A HA 0.667 4.987 4.320 -0.000 0.000 0.257 7 A C 0.884 178.468 177.584 -0.000 0.000 1.095 7 A CA 0.140 52.177 52.037 -0.000 0.000 0.791 7 A CB 0.313 19.313 19.000 -0.000 0.000 1.029 7 A HN 1.025 9.175 8.150 -0.000 0.000 0.489 8 T N 1.224 115.778 114.554 -0.000 0.000 2.860 8 T HA 0.493 4.843 4.350 -0.000 0.000 0.299 8 T C 0.500 175.200 174.700 -0.000 0.000 1.045 8 T CA -0.550 61.550 62.100 -0.000 0.000 1.071 8 T CB 0.113 68.981 68.868 -0.000 0.000 0.985 8 T HN 0.413 8.653 8.240 -0.000 0.000 0.537 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502