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 3kpm_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEYLKAWTF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.643 176.600 0.072 0.000 1.382 1 E CA 0.000 56.428 56.400 0.046 0.000 0.976 1 E CB 0.000 29.726 29.700 0.043 0.000 0.812 2 E N 1.170 121.413 120.200 0.072 0.000 2.345 2 E HA 0.188 4.539 4.350 0.002 0.000 0.259 2 E C -0.774 175.929 176.600 0.171 0.000 1.117 2 E CA -0.286 56.176 56.400 0.104 0.000 0.913 2 E CB 0.720 30.443 29.700 0.039 0.000 1.057 2 E HN 0.365 nan 8.360 nan 0.000 0.432 3 Y N -0.496 119.818 120.300 0.024 0.000 2.387 3 Y HA 0.291 4.842 4.550 0.002 0.000 0.336 3 Y C 0.731 176.635 175.900 0.007 0.000 1.067 3 Y CA -1.091 57.024 58.100 0.024 0.000 1.114 3 Y CB 0.451 38.940 38.460 0.048 0.000 1.208 3 Y HN 0.435 nan 8.280 nan 0.000 0.458 4 L N 0.102 121.305 121.223 -0.034 0.000 2.492 4 L HA 0.375 4.716 4.340 0.002 0.000 0.223 4 L C -0.131 176.598 176.870 -0.236 0.000 1.132 4 L CA 0.311 55.076 54.840 -0.125 0.000 0.850 4 L CB -0.115 41.916 42.059 -0.048 0.000 0.966 4 L HN 0.454 nan 8.230 nan 0.000 0.454 5 K N 1.826 122.045 120.400 -0.302 0.000 2.183 5 K HA 0.735 5.056 4.320 0.002 0.000 0.274 5 K C -0.740 175.515 176.600 -0.574 0.000 1.009 5 K CA -0.162 55.849 56.287 -0.460 0.000 0.888 5 K CB 1.931 34.219 32.500 -0.353 0.000 1.078 5 K HN 0.272 nan 8.250 nan 0.000 0.459 6 A N 3.770 126.233 122.820 -0.594 0.000 2.427 6 A HA 0.496 4.818 4.320 0.002 0.000 0.298 6 A C -1.602 175.801 177.584 -0.302 0.000 1.036 6 A CA -0.806 51.071 52.037 -0.268 0.000 0.701 6 A CB 0.954 19.841 19.000 -0.188 0.000 1.250 6 A HN 0.680 nan 8.150 nan 0.000 0.412 7 W N 1.633 122.943 121.300 0.017 0.000 2.516 7 W HA 0.499 5.160 4.660 0.002 0.000 0.343 7 W C 0.481 177.041 176.519 0.068 0.000 1.094 7 W CA -0.130 57.240 57.345 0.042 0.000 1.250 7 W CB 2.271 31.769 29.460 0.063 0.000 1.308 7 W HN 0.872 nan 8.180 nan 0.000 0.588 8 T N -1.178 113.535 114.554 0.265 0.000 2.874 8 T HA 0.371 4.723 4.350 0.002 0.000 0.281 8 T C 0.351 175.259 174.700 0.347 0.000 0.994 8 T CA -0.580 61.638 62.100 0.197 0.000 1.015 8 T CB 0.929 69.842 68.868 0.075 0.000 1.028 8 T HN 0.044 nan 8.240 nan 0.000 0.523 9 F N 0.000 119.992 119.950 0.070 0.000 2.286 9 F HA 0.000 4.528 4.527 0.001 0.000 0.279 9 F CA 0.000 58.032 58.000 0.053 0.000 1.383 9 F CB 0.000 39.022 39.000 0.036 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574