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 1s7w_1_F DATA FIRST_RESID 1 DATA SEQUENCE KALYNFATM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.306 56.287 0.032 0.000 0.838 1 K CB 0.000 32.521 32.500 0.035 0.000 1.064 2 A N 2.901 125.750 122.820 0.048 0.000 2.425 2 A HA 0.352 4.672 4.320 0.000 0.000 0.242 2 A C -0.220 177.415 177.584 0.085 0.000 1.077 2 A CA -0.358 51.713 52.037 0.057 0.000 0.781 2 A CB 0.281 19.315 19.000 0.057 0.000 1.020 2 A HN 0.579 nan 8.150 nan 0.000 0.494 3 L N 1.426 122.690 121.223 0.068 0.000 2.418 3 L HA 0.593 4.933 4.340 0.000 0.000 0.265 3 L C -0.372 176.584 176.870 0.144 0.000 1.143 3 L CA -0.185 54.690 54.840 0.057 0.000 0.809 3 L CB 0.688 42.746 42.059 -0.002 0.000 1.124 3 L HN 0.649 nan 8.230 nan 0.000 0.456 4 Y N 1.313 121.634 120.300 0.035 0.000 2.409 4 Y HA 0.585 5.135 4.550 -0.000 0.000 0.339 4 Y C -0.247 175.694 175.900 0.069 0.000 1.033 4 Y CA -1.102 57.024 58.100 0.044 0.000 1.094 4 Y CB 0.509 38.994 38.460 0.042 0.000 1.210 4 Y HN 0.709 nan 8.280 nan 0.000 0.456 5 N N 2.056 120.841 118.700 0.141 0.000 2.408 5 N HA 0.235 4.975 4.740 0.000 0.000 0.260 5 N C -0.744 174.869 175.510 0.172 0.000 1.242 5 N CA -0.700 52.404 53.050 0.091 0.000 0.959 5 N CB 0.823 39.362 38.487 0.087 0.000 1.201 5 N HN 0.611 nan 8.380 nan 0.000 0.511 6 F N 0.928 120.861 119.950 -0.028 0.000 2.558 6 F HA 0.520 5.047 4.527 0.000 0.000 0.172 6 F C 0.510 176.322 175.800 0.020 0.000 0.933 6 F CA -0.355 57.642 58.000 -0.005 0.000 0.974 6 F CB -0.520 38.457 39.000 -0.038 0.000 2.263 6 F HN 0.419 nan 8.300 nan 0.000 0.690 7 A N 0.794 123.544 122.820 -0.116 0.000 2.498 7 A HA 0.373 4.693 4.320 0.000 0.000 0.239 7 A C 0.160 177.740 177.584 -0.005 0.000 1.068 7 A CA 0.187 52.147 52.037 -0.128 0.000 0.766 7 A CB -0.884 18.079 19.000 -0.061 0.000 1.003 7 A HN 0.656 nan 8.150 nan 0.000 0.497 8 T N 1.105 115.644 114.554 -0.026 0.000 2.748 8 T HA 0.451 4.801 4.350 0.000 0.000 0.304 8 T C 0.676 175.383 174.700 0.011 0.000 1.041 8 T CA -0.259 61.840 62.100 -0.001 0.000 1.033 8 T CB 0.134 68.996 68.868 -0.010 0.000 0.995 8 T HN 0.540 nan 8.240 nan 0.000 0.536 9 M N 0.000 119.608 119.600 0.014 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.310 55.300 0.016 0.000 0.988 9 M CB 0.000 32.609 32.600 0.015 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411