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 2xo4_1_D 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 -1.406 119.161 120.570 -0.006 0.000 2.910 361 I HA 0.847 5.017 4.170 0.000 0.000 0.310 361 I C -1.244 174.869 176.117 -0.007 0.000 1.043 361 I CA -0.675 60.621 61.300 -0.007 0.000 1.053 361 I CB 2.043 40.038 38.000 -0.008 0.000 1.242 361 I HN -0.028 nan 8.210 nan 0.000 0.452 362 D N 1.922 122.318 120.400 -0.007 0.000 2.454 362 D HA 0.358 4.998 4.640 0.000 0.000 0.247 362 D C 0.085 176.380 176.300 -0.008 0.000 1.129 362 D CA -0.275 53.721 54.000 -0.007 0.000 0.877 362 D CB 1.261 42.057 40.800 -0.006 0.000 1.082 362 D HN 0.468 nan 8.370 nan 0.000 0.537 363 S N 2.235 117.931 115.700 -0.007 0.000 2.660 363 S HA -0.084 4.386 4.470 0.000 0.000 0.228 363 S C 0.664 175.259 174.600 -0.008 0.000 0.966 363 S CA -0.043 58.152 58.200 -0.008 0.000 0.940 363 S CB -0.373 62.823 63.200 -0.007 0.000 0.773 363 S HN 0.585 nan 8.310 nan 0.000 0.535 364 E N 2.150 122.346 120.200 -0.007 0.000 2.406 364 E HA 0.104 4.454 4.350 0.000 0.000 0.258 364 E C -0.949 175.646 176.600 -0.008 0.000 1.043 364 E CA 0.088 56.484 56.400 -0.006 0.000 0.929 364 E CB 0.275 29.972 29.700 -0.005 0.000 0.969 364 E HN -0.026 nan 8.360 nan 0.000 0.462 365 V N 5.323 125.232 119.914 -0.008 0.000 2.376 365 V HA 0.181 4.301 4.120 0.000 0.000 0.287 365 V C -0.450 175.641 176.094 -0.006 0.000 1.015 365 V CA -0.987 61.307 62.300 -0.009 0.000 0.834 365 V CB 1.595 33.411 31.823 -0.012 0.000 1.001 365 V HN 0.680 nan 8.190 nan 0.000 0.428 366 D N 3.640 124.038 120.400 -0.004 0.000 2.393 366 D HA 0.169 4.809 4.640 0.000 0.000 0.232 366 D C 1.435 177.737 176.300 0.002 0.000 1.192 366 D CA 0.077 54.078 54.000 0.000 0.000 0.882 366 D CB 1.665 42.467 40.800 0.003 0.000 1.038 366 D HN 0.696 nan 8.370 nan 0.000 0.499 367 T N 0.512 115.068 114.554 0.003 0.000 2.951 367 T HA -0.117 4.233 4.350 0.000 0.000 0.268 367 T C 1.247 175.955 174.700 0.014 0.000 1.073 367 T CA 0.589 62.693 62.100 0.006 0.000 1.134 367 T CB 0.070 68.941 68.868 0.005 0.000 0.884 367 T HN 0.186 nan 8.240 nan 0.000 0.479 368 D N 1.655 122.063 120.400 0.014 0.000 2.097 368 D HA -0.079 4.561 4.640 0.000 0.000 0.195 368 D C 1.940 178.255 176.300 0.025 0.000 0.989 368 D CA 1.289 55.299 54.000 0.018 0.000 0.827 368 D CB -0.449 40.359 40.800 0.014 0.000 0.966 368 D HN 0.383 nan 8.370 nan 0.000 0.456 369 D N -0.357 120.057 120.400 0.024 0.000 2.144 369 D HA -0.076 4.564 4.640 0.000 0.000 0.200 369 D C 2.020 178.349 176.300 0.049 0.000 0.978 369 D CA 0.647 54.666 54.000 0.033 0.000 0.833 369 D CB -0.105 40.709 40.800 0.024 0.000 0.961 369 D HN 0.149 nan 8.370 nan 0.000 0.470 370 L N 0.333 121.576 121.223 0.034 0.000 2.056 370 L HA -0.140 4.200 4.340 0.000 0.000 0.207 370 L C 2.539 179.456 176.870 0.078 0.000 1.078 370 L CA 1.354 56.217 54.840 0.037 0.000 0.749 370 L CB -0.614 41.446 42.059 0.002 0.000 0.901 370 L HN 0.146 nan 8.230 nan 0.000 0.433 371 S N -0.430 115.305 115.700 0.059 0.000 2.465 371 S HA -0.156 4.314 4.470 0.000 0.000 0.241 371 S C 1.585 176.232 174.600 0.079 0.000 1.000 371 S CA 1.163 59.400 58.200 0.062 0.000 0.964 371 S CB -0.579 62.644 63.200 0.038 0.000 0.763 371 S HN 0.456 nan 8.310 nan 0.000 0.512 372 N N 1.107 119.860 118.700 0.089 0.000 2.223 372 N HA 0.067 4.807 4.740 0.000 0.000 0.185 372 N C 0.341 175.909 175.510 0.098 0.000 1.016 372 N CA 0.432 53.529 53.050 0.078 0.000 0.863 372 N CB -0.625 37.905 38.487 0.072 0.000 0.983 372 N HN 0.482 nan 8.380 nan 0.000 0.429 373 F N 1.629 121.579 119.950 -0.000 0.000 2.545 373 F HA 0.024 4.551 4.527 -0.000 0.000 0.348 373 F C 0.762 176.562 175.800 -0.000 0.000 1.163 373 F CA 0.183 58.183 58.000 -0.000 0.000 1.331 373 F CB 0.551 39.551 39.000 -0.000 0.000 1.138 373 F HN -0.087 nan 8.300 nan 0.000 0.602 374 Q N 4.346 123.885 119.800 -0.434 0.000 2.337 374 Q HA 0.493 4.833 4.340 0.000 0.000 0.270 374 Q C -1.170 174.721 176.000 -0.183 0.000 1.043 374 Q CA -0.747 54.928 55.803 -0.212 0.000 0.794 374 Q CB 1.487 30.091 28.738 -0.223 0.000 1.281 374 Q HN 0.678 nan 8.270 nan 0.000 0.446 375 L N 0.000 121.261 121.223 0.064 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.930 54.840 0.150 0.000 0.813 375 L CB 0.000 42.143 42.059 0.141 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502