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 2xap_1_E DATA FIRST_RESID 360 DATA SEQUENCE QIDSEVDTDD LSNFQL 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 360 Q HA 0.000 nan 4.340 nan 0.000 0.214 360 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 360 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 360 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 361 I N -1.041 119.526 120.570 -0.005 0.000 2.525 361 I HA 0.566 4.736 4.170 0.000 0.000 0.301 361 I C -0.609 175.505 176.117 -0.006 0.000 0.992 361 I CA -0.198 61.098 61.300 -0.006 0.000 1.162 361 I CB 1.402 39.398 38.000 -0.008 0.000 1.332 361 I HN 0.697 nan 8.210 nan 0.000 0.458 362 D N 4.118 124.514 120.400 -0.006 0.000 2.411 362 D HA 0.205 4.845 4.640 0.000 0.000 0.225 362 D C 0.330 176.626 176.300 -0.007 0.000 1.156 362 D CA -0.054 53.943 54.000 -0.005 0.000 0.874 362 D CB 1.009 41.807 40.800 -0.004 0.000 1.034 362 D HN 0.578 nan 8.370 nan 0.000 0.502 363 S N 2.546 118.242 115.700 -0.006 0.000 2.660 363 S HA -0.077 4.393 4.470 0.000 0.000 0.223 363 S C 0.716 175.312 174.600 -0.007 0.000 0.963 363 S CA -0.205 57.990 58.200 -0.008 0.000 0.932 363 S CB -0.059 63.137 63.200 -0.007 0.000 0.775 363 S HN 0.518 nan 8.310 nan 0.000 0.531 364 E N 2.123 122.320 120.200 -0.006 0.000 2.415 364 E HA 0.146 4.496 4.350 0.000 0.000 0.260 364 E C -0.914 175.682 176.600 -0.007 0.000 1.016 364 E CA 0.122 56.519 56.400 -0.005 0.000 0.924 364 E CB 0.370 30.068 29.700 -0.004 0.000 0.961 364 E HN -0.020 nan 8.360 nan 0.000 0.459 365 V N 4.664 124.574 119.914 -0.007 0.000 2.588 365 V HA 0.277 4.397 4.120 0.000 0.000 0.304 365 V C -0.760 175.331 176.094 -0.005 0.000 1.042 365 V CA -0.969 61.326 62.300 -0.008 0.000 0.877 365 V CB 1.940 33.756 31.823 -0.012 0.000 0.996 365 V HN 0.694 nan 8.190 nan 0.000 0.425 366 D N 2.613 123.011 120.400 -0.003 0.000 2.460 366 D HA 0.338 4.978 4.640 0.000 0.000 0.232 366 D C 1.266 177.567 176.300 0.003 0.000 1.079 366 D CA -0.061 53.940 54.000 0.001 0.000 0.864 366 D CB 1.822 42.625 40.800 0.005 0.000 1.048 366 D HN 0.660 nan 8.370 nan 0.000 0.523 367 T N 0.463 115.019 114.554 0.003 0.000 2.867 367 T HA -0.133 4.217 4.350 0.000 0.000 0.268 367 T C 1.234 175.942 174.700 0.013 0.000 1.057 367 T CA 0.668 62.772 62.100 0.005 0.000 1.136 367 T CB 0.087 68.957 68.868 0.004 0.000 0.874 367 T HN 0.266 nan 8.240 nan 0.000 0.466 368 D N 1.441 121.849 120.400 0.014 0.000 2.178 368 D HA -0.081 4.559 4.640 0.000 0.000 0.202 368 D C 1.909 178.224 176.300 0.025 0.000 0.974 368 D CA 1.160 55.171 54.000 0.018 0.000 0.841 368 D CB -0.407 40.402 40.800 0.014 0.000 0.953 368 D HN 0.422 nan 8.370 nan 0.000 0.478 369 D N 0.042 120.457 120.400 0.024 0.000 2.183 369 D HA -0.058 4.582 4.640 0.000 0.000 0.203 369 D C 2.236 178.566 176.300 0.050 0.000 0.969 369 D CA 0.512 54.532 54.000 0.033 0.000 0.842 369 D CB -0.006 40.809 40.800 0.025 0.000 0.957 369 D HN 0.131 nan 8.370 nan 0.000 0.484 370 L N 0.223 121.468 121.223 0.037 0.000 2.072 370 L HA -0.091 4.249 4.340 0.000 0.000 0.205 370 L C 2.561 179.480 176.870 0.081 0.000 1.079 370 L CA 1.176 56.041 54.840 0.041 0.000 0.752 370 L CB -0.677 41.382 42.059 0.001 0.000 0.906 370 L HN 0.099 nan 8.230 nan 0.000 0.436 371 S N -0.119 115.616 115.700 0.059 0.000 2.462 371 S HA -0.172 4.298 4.470 0.000 0.000 0.243 371 S C 1.600 176.247 174.600 0.078 0.000 1.003 371 S CA 1.282 59.519 58.200 0.061 0.000 0.970 371 S CB -0.634 62.589 63.200 0.038 0.000 0.762 371 S HN 0.464 nan 8.310 nan 0.000 0.510 372 N N 1.152 119.905 118.700 0.088 0.000 2.188 372 N HA 0.037 4.777 4.740 0.000 0.000 0.184 372 N C 0.410 175.976 175.510 0.093 0.000 1.018 372 N CA 0.388 53.482 53.050 0.073 0.000 0.858 372 N CB -0.678 37.845 38.487 0.061 0.000 0.989 372 N HN 0.496 nan 8.380 nan 0.000 0.426 373 F N 2.427 122.377 119.950 -0.000 0.000 2.629 373 F HA -0.094 4.433 4.527 -0.000 0.000 0.377 373 F C 0.604 176.404 175.800 -0.000 0.000 1.101 373 F CA 0.379 58.379 58.000 -0.000 0.000 1.301 373 F CB 0.441 39.441 39.000 -0.000 0.000 1.062 373 F HN -0.038 nan 8.300 nan 0.000 0.583 374 Q N 6.422 126.066 119.800 -0.260 0.000 2.347 374 Q HA 0.381 4.721 4.340 0.000 0.000 0.262 374 Q C -0.460 175.526 176.000 -0.023 0.000 0.980 374 Q CA -0.706 55.039 55.803 -0.097 0.000 0.867 374 Q CB 1.782 30.432 28.738 -0.147 0.000 1.242 374 Q HN 0.619 nan 8.270 nan 0.000 0.453 375 L N 0.000 121.322 121.223 0.166 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.967 54.840 0.211 0.000 0.813 375 L CB 0.000 42.153 42.059 0.156 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502