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 1rgr_1_B DATA FIRST_RESID 1 DATA SEQUENCE YKKTEV 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 K N 3.820 124.023 120.400 -0.328 0.000 2.507 2 K HA 0.238 4.202 4.320 -0.594 0.000 0.251 2 K C -1.060 175.398 176.600 -0.235 0.000 0.943 2 K CA -0.181 55.874 56.287 -0.386 0.000 0.794 2 K CB 1.913 34.309 32.500 -0.174 0.000 1.188 2 K HN 0.090 8.318 8.250 -0.036 0.000 0.428 3 K N 5.751 125.993 120.400 -0.263 0.000 2.338 3 K HA 0.024 4.383 4.320 0.065 0.000 0.290 3 K C -0.086 176.495 176.600 -0.033 0.000 1.069 3 K CA -0.048 56.217 56.287 -0.037 0.000 0.941 3 K CB 0.234 32.744 32.500 0.017 0.000 1.023 3 K HN 0.337 8.328 8.250 -0.431 0.000 0.477 4 T N 7.432 121.986 114.554 -0.001 0.000 2.780 4 T HA 0.015 4.355 4.350 -0.017 0.000 0.294 4 T C -0.199 174.504 174.700 0.005 0.000 0.949 4 T CA 0.299 62.397 62.100 -0.003 0.000 1.074 4 T CB 0.683 69.553 68.868 0.002 0.000 0.910 4 T HN 0.236 8.491 8.240 0.025 0.000 0.501 5 E N 6.448 126.647 120.200 -0.001 0.000 2.289 5 E HA 0.096 4.450 4.350 0.007 0.000 0.278 5 E C -1.060 175.542 176.600 0.003 0.000 1.032 5 E CA 0.268 56.669 56.400 0.002 0.000 0.854 5 E CB 0.738 30.437 29.700 -0.002 0.000 1.046 5 E HN 0.311 8.666 8.360 -0.008 0.000 0.409 6 V N 0.000 119.918 119.914 0.006 0.000 2.409 6 V HA 0.000 4.123 4.120 0.004 0.000 0.244 6 V CA 0.000 62.304 62.300 0.006 0.000 1.235 6 V CB 0.000 31.828 31.823 0.008 0.000 1.184 6 V HN 0.000 8.195 8.190 0.008 0.000 0.556