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_F 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 -0.005 0.000 1.003 360 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 360 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 361 I N -2.069 118.498 120.570 -0.006 0.000 2.740 361 I HA 0.702 4.872 4.170 -0.001 0.000 0.303 361 I C -1.002 175.111 176.117 -0.007 0.000 1.044 361 I CA -0.883 60.413 61.300 -0.007 0.000 1.064 361 I CB 2.280 40.275 38.000 -0.008 0.000 1.249 361 I HN 0.536 nan 8.210 nan 0.000 0.433 362 D N 2.949 123.344 120.400 -0.007 0.000 2.373 362 D HA 0.317 4.957 4.640 -0.001 0.000 0.227 362 D C 0.029 176.324 176.300 -0.008 0.000 1.091 362 D CA -0.266 53.730 54.000 -0.007 0.000 0.840 362 D CB 1.519 42.315 40.800 -0.006 0.000 1.060 362 D HN 0.551 nan 8.370 nan 0.000 0.502 363 S N 2.531 118.226 115.700 -0.008 0.000 2.671 363 S HA -0.003 4.466 4.470 -0.001 0.000 0.220 363 S C 0.512 175.107 174.600 -0.009 0.000 0.951 363 S CA -0.342 57.852 58.200 -0.009 0.000 0.932 363 S CB -0.245 62.950 63.200 -0.008 0.000 0.777 363 S HN 0.568 nan 8.310 nan 0.000 0.508 364 E N 2.152 122.347 120.200 -0.008 0.000 2.351 364 E HA 0.185 4.534 4.350 -0.001 0.000 0.266 364 E C -0.918 175.677 176.600 -0.009 0.000 1.031 364 E CA 0.056 56.452 56.400 -0.007 0.000 0.911 364 E CB 0.406 30.103 29.700 -0.005 0.000 0.986 364 E HN -0.026 nan 8.360 nan 0.000 0.446 365 V N 4.581 124.490 119.914 -0.009 0.000 2.540 365 V HA 0.281 4.400 4.120 -0.001 0.000 0.302 365 V C -0.703 175.386 176.094 -0.007 0.000 1.035 365 V CA -0.954 61.339 62.300 -0.011 0.000 0.873 365 V CB 1.910 33.725 31.823 -0.014 0.000 0.992 365 V HN 0.719 nan 8.190 nan 0.000 0.428 366 D N 2.442 122.838 120.400 -0.007 0.000 2.441 366 D HA 0.352 4.991 4.640 -0.001 0.000 0.231 366 D C 1.217 177.517 176.300 -0.001 0.000 1.073 366 D CA -0.085 53.913 54.000 -0.002 0.000 0.850 366 D CB 1.748 42.549 40.800 0.001 0.000 1.062 366 D HN 0.648 nan 8.370 nan 0.000 0.524 367 T N 0.366 114.920 114.554 0.000 0.000 2.995 367 T HA -0.102 4.247 4.350 -0.001 0.000 0.269 367 T C 1.325 176.032 174.700 0.012 0.000 1.091 367 T CA 0.375 62.477 62.100 0.003 0.000 1.128 367 T CB 0.094 68.963 68.868 0.002 0.000 0.891 367 T HN 0.291 nan 8.240 nan 0.000 0.492 368 D N 1.798 122.206 120.400 0.012 0.000 2.123 368 D HA -0.125 4.515 4.640 -0.001 0.000 0.196 368 D C 1.874 178.188 176.300 0.024 0.000 0.992 368 D CA 1.444 55.454 54.000 0.016 0.000 0.833 368 D CB -0.366 40.441 40.800 0.013 0.000 0.954 368 D HN 0.436 nan 8.370 nan 0.000 0.455 369 D N -0.192 120.221 120.400 0.022 0.000 2.178 369 D HA -0.069 4.570 4.640 -0.001 0.000 0.202 369 D C 2.240 178.567 176.300 0.046 0.000 0.974 369 D CA 0.560 54.578 54.000 0.030 0.000 0.841 369 D CB 0.007 40.819 40.800 0.020 0.000 0.953 369 D HN 0.146 nan 8.370 nan 0.000 0.478 370 L N 0.012 121.254 121.223 0.032 0.000 2.179 370 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 370 L C 2.438 179.357 176.870 0.081 0.000 1.096 370 L CA 0.943 55.804 54.840 0.036 0.000 0.779 370 L CB -0.483 41.571 42.059 -0.007 0.000 0.922 370 L HN 0.094 nan 8.230 nan 0.000 0.443 371 S N -0.349 115.388 115.700 0.061 0.000 2.469 371 S HA -0.108 4.362 4.470 -0.001 0.000 0.238 371 S C 1.555 176.202 174.600 0.078 0.000 0.998 371 S CA 0.909 59.147 58.200 0.063 0.000 0.957 371 S CB -0.498 62.725 63.200 0.039 0.000 0.764 371 S HN 0.469 nan 8.310 nan 0.000 0.514 372 N N 0.985 119.739 118.700 0.090 0.000 2.270 372 N HA 0.071 4.810 4.740 -0.001 0.000 0.181 372 N C 0.255 175.822 175.510 0.094 0.000 1.016 372 N CA 0.250 53.346 53.050 0.075 0.000 0.870 372 N CB -0.546 37.980 38.487 0.065 0.000 0.979 372 N HN 0.482 nan 8.380 nan 0.000 0.431 373 F N 2.435 122.385 119.950 -0.000 0.000 2.572 373 F HA -0.032 4.495 4.527 -0.000 0.000 0.370 373 F C 0.490 176.290 175.800 -0.000 0.000 1.103 373 F CA 0.187 58.187 58.000 -0.000 0.000 1.286 373 F CB 0.475 39.475 39.000 -0.000 0.000 1.105 373 F HN -0.087 nan 8.300 nan 0.000 0.583 374 Q N 6.615 126.182 119.800 -0.388 0.000 2.368 374 Q HA 0.366 4.705 4.340 -0.001 0.000 0.263 374 Q C -0.456 175.427 176.000 -0.194 0.000 1.009 374 Q CA -0.671 55.014 55.803 -0.197 0.000 0.818 374 Q CB 1.660 30.284 28.738 -0.190 0.000 1.239 374 Q HN 0.632 nan 8.270 nan 0.000 0.464 375 L N 0.000 121.272 121.223 0.082 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.940 54.840 0.166 0.000 0.813 375 L CB 0.000 42.154 42.059 0.159 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502