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 2xaw_1_F DATA FIRST_RESID 364 DATA SEQUENCE EVDTDDLSNF QL 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 364 E HA 0.000 nan 4.350 nan 0.000 0.291 364 E C 0.000 176.594 176.600 -0.010 0.000 1.382 364 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 364 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 365 V N 1.135 121.043 119.914 -0.010 0.000 2.735 365 V HA 0.451 4.570 4.120 -0.001 0.000 0.310 365 V C -1.111 174.979 176.094 -0.008 0.000 1.061 365 V CA -0.752 61.541 62.300 -0.011 0.000 0.913 365 V CB 2.048 33.862 31.823 -0.015 0.000 1.005 365 V HN 0.816 nan 8.190 nan 0.000 0.428 366 D N 1.958 122.354 120.400 -0.007 0.000 2.373 366 D HA 0.291 4.931 4.640 -0.001 0.000 0.227 366 D C 0.923 177.222 176.300 -0.001 0.000 1.091 366 D CA -0.145 53.854 54.000 -0.002 0.000 0.840 366 D CB 1.873 42.673 40.800 0.001 0.000 1.060 366 D HN 0.594 nan 8.370 nan 0.000 0.502 367 T N 2.176 116.730 114.554 0.000 0.000 3.118 367 T HA -0.065 4.284 4.350 -0.001 0.000 0.260 367 T C 1.115 175.822 174.700 0.011 0.000 1.139 367 T CA 0.282 62.383 62.100 0.003 0.000 1.085 367 T CB 0.237 69.106 68.868 0.002 0.000 0.934 367 T HN 0.314 nan 8.240 nan 0.000 0.518 368 D N 1.772 122.178 120.400 0.011 0.000 2.123 368 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 368 D C 2.090 178.404 176.300 0.023 0.000 0.976 368 D CA 1.014 55.023 54.000 0.015 0.000 0.831 368 D CB 0.004 40.811 40.800 0.012 0.000 0.974 368 D HN 0.458 nan 8.370 nan 0.000 0.469 369 D N 0.210 120.624 120.400 0.024 0.000 2.183 369 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 369 D C 2.371 178.703 176.300 0.054 0.000 0.962 369 D CA 0.175 54.197 54.000 0.037 0.000 0.849 369 D CB -0.847 39.974 40.800 0.034 0.000 0.978 369 D HN 0.251 nan 8.370 nan 0.000 0.488 370 L N 1.339 122.583 121.223 0.035 0.000 2.011 370 L HA -0.326 4.014 4.340 -0.001 0.000 0.225 370 L C 2.792 179.711 176.870 0.082 0.000 1.084 370 L CA 2.479 57.340 54.840 0.034 0.000 0.791 370 L CB -0.894 41.167 42.059 0.003 0.000 0.898 370 L HN 0.208 nan 8.230 nan 0.000 0.440 371 S N -0.261 115.476 115.700 0.063 0.000 2.387 371 S HA -0.211 4.259 4.470 -0.001 0.000 0.230 371 S C 1.585 176.237 174.600 0.088 0.000 1.035 371 S CA 1.559 59.799 58.200 0.068 0.000 1.014 371 S CB -0.780 62.445 63.200 0.042 0.000 0.836 371 S HN 0.466 nan 8.310 nan 0.000 0.466 372 N N 1.382 120.134 118.700 0.086 0.000 2.258 372 N HA -0.032 4.707 4.740 -0.001 0.000 0.187 372 N C 0.335 175.901 175.510 0.094 0.000 1.012 372 N CA 0.607 53.702 53.050 0.075 0.000 0.870 372 N CB -0.814 37.713 38.487 0.068 0.000 0.977 372 N HN 0.521 nan 8.380 nan 0.000 0.434 373 F N 1.639 121.589 119.950 -0.000 0.000 2.563 373 F HA 0.017 4.544 4.527 -0.000 0.000 0.363 373 F C 0.843 176.643 175.800 -0.000 0.000 1.123 373 F CA -0.097 57.903 58.000 -0.000 0.000 1.307 373 F CB 0.519 39.519 39.000 -0.000 0.000 1.115 373 F HN -0.084 nan 8.300 nan 0.000 0.592 374 Q N 4.972 124.435 119.800 -0.563 0.000 2.325 374 Q HA 0.481 4.821 4.340 -0.001 0.000 0.262 374 Q C -1.079 174.766 176.000 -0.257 0.000 0.968 374 Q CA -0.504 55.111 55.803 -0.313 0.000 0.877 374 Q CB 1.101 29.651 28.738 -0.314 0.000 1.253 374 Q HN 0.706 nan 8.270 nan 0.000 0.448 375 L N 0.000 121.231 121.223 0.013 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.904 54.840 0.107 0.000 0.813 375 L CB 0.000 42.133 42.059 0.123 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502