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_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 28.735 28.738 -0.004 0.000 1.108 361 I N 0.483 121.049 120.570 -0.006 0.000 2.769 361 I HA 0.783 4.953 4.170 -0.001 0.000 0.298 361 I C -1.493 174.620 176.117 -0.007 0.000 1.128 361 I CA -0.700 60.596 61.300 -0.007 0.000 1.031 361 I CB 2.226 40.221 38.000 -0.009 0.000 1.235 361 I HN 0.054 nan 8.210 nan 0.000 0.423 362 D N 2.606 123.002 120.400 -0.007 0.000 2.349 362 D HA 0.371 5.010 4.640 -0.001 0.000 0.232 362 D C 0.160 176.455 176.300 -0.008 0.000 1.071 362 D CA -0.247 53.748 54.000 -0.007 0.000 0.832 362 D CB 1.882 42.678 40.800 -0.006 0.000 1.086 362 D HN 0.468 nan 8.370 nan 0.000 0.504 363 S N 2.358 118.053 115.700 -0.008 0.000 2.593 363 S HA -0.022 4.448 4.470 -0.001 0.000 0.217 363 S C 0.264 174.858 174.600 -0.009 0.000 0.966 363 S CA -0.250 57.945 58.200 -0.009 0.000 0.914 363 S CB -0.244 62.952 63.200 -0.008 0.000 0.776 363 S HN 0.668 nan 8.310 nan 0.000 0.523 364 E N 1.263 121.458 120.200 -0.008 0.000 2.316 364 E HA 0.336 4.686 4.350 -0.001 0.000 0.275 364 E C -0.939 175.656 176.600 -0.009 0.000 1.029 364 E CA -0.330 56.066 56.400 -0.007 0.000 0.871 364 E CB 0.823 30.520 29.700 -0.005 0.000 1.022 364 E HN -0.070 nan 8.360 nan 0.000 0.418 365 V N 2.584 122.492 119.914 -0.009 0.000 2.588 365 V HA 0.143 4.262 4.120 -0.001 0.000 0.304 365 V C -0.681 175.409 176.094 -0.007 0.000 1.042 365 V CA -0.971 61.323 62.300 -0.011 0.000 0.877 365 V CB 1.809 33.623 31.823 -0.014 0.000 0.996 365 V HN 0.753 nan 8.190 nan 0.000 0.425 366 D N 2.719 123.116 120.400 -0.006 0.000 2.380 366 D HA 0.280 4.919 4.640 -0.001 0.000 0.230 366 D C 1.192 177.492 176.300 0.000 0.000 1.154 366 D CA -0.058 53.941 54.000 -0.001 0.000 0.859 366 D CB 1.694 42.495 40.800 0.002 0.000 1.045 366 D HN 0.612 nan 8.370 nan 0.000 0.495 367 T N 1.764 116.319 114.554 0.001 0.000 2.951 367 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 367 T C 1.327 176.034 174.700 0.011 0.000 1.073 367 T CA 0.615 62.717 62.100 0.004 0.000 1.134 367 T CB 0.014 68.883 68.868 0.003 0.000 0.884 367 T HN 0.369 nan 8.240 nan 0.000 0.479 368 D N 1.509 121.916 120.400 0.012 0.000 2.097 368 D HA -0.117 4.522 4.640 -0.001 0.000 0.195 368 D C 1.875 178.189 176.300 0.024 0.000 0.989 368 D CA 0.989 54.998 54.000 0.016 0.000 0.827 368 D CB -0.354 40.454 40.800 0.013 0.000 0.966 368 D HN 0.218 nan 8.370 nan 0.000 0.456 369 D N -1.158 119.255 120.400 0.022 0.000 2.219 369 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 369 D C 2.092 178.420 176.300 0.047 0.000 0.970 369 D CA 0.480 54.499 54.000 0.032 0.000 0.851 369 D CB 0.052 40.867 40.800 0.024 0.000 0.943 369 D HN 0.240 nan 8.370 nan 0.000 0.488 370 L N 0.026 121.269 121.223 0.033 0.000 2.072 370 L HA -0.096 4.244 4.340 -0.001 0.000 0.205 370 L C 2.490 179.408 176.870 0.079 0.000 1.079 370 L CA 1.131 55.993 54.840 0.036 0.000 0.752 370 L CB -0.643 41.414 42.059 -0.003 0.000 0.906 370 L HN 0.110 nan 8.230 nan 0.000 0.436 371 S N -0.077 115.658 115.700 0.058 0.000 2.440 371 S HA -0.181 4.288 4.470 -0.001 0.000 0.240 371 S C 1.624 176.271 174.600 0.078 0.000 1.014 371 S CA 1.305 59.542 58.200 0.061 0.000 0.980 371 S CB -0.578 62.644 63.200 0.038 0.000 0.775 371 S HN 0.458 nan 8.310 nan 0.000 0.499 372 N N 1.165 119.918 118.700 0.088 0.000 2.142 372 N HA 0.037 4.776 4.740 -0.001 0.000 0.186 372 N C 0.482 176.050 175.510 0.096 0.000 1.023 372 N CA 0.432 53.527 53.050 0.076 0.000 0.852 372 N CB -0.761 37.766 38.487 0.066 0.000 0.998 372 N HN 0.500 nan 8.380 nan 0.000 0.424 373 F N 1.971 121.921 119.950 -0.000 0.000 2.642 373 F HA -0.100 4.427 4.527 -0.000 0.000 0.371 373 F C 0.775 176.575 175.800 -0.000 0.000 1.120 373 F CA 0.333 58.333 58.000 -0.000 0.000 1.331 373 F CB 0.473 39.473 39.000 -0.000 0.000 1.044 373 F HN -0.040 nan 8.300 nan 0.000 0.594 374 Q N 5.229 124.744 119.800 -0.476 0.000 2.394 374 Q HA 0.419 4.758 4.340 -0.001 0.000 0.259 374 Q C -0.734 175.161 176.000 -0.175 0.000 1.021 374 Q CA -0.394 55.260 55.803 -0.249 0.000 0.805 374 Q CB 0.976 29.547 28.738 -0.278 0.000 1.226 374 Q HN 0.635 nan 8.270 nan 0.000 0.476 375 L N 0.000 121.268 121.223 0.076 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.928 54.840 0.146 0.000 0.813 375 L CB 0.000 42.138 42.059 0.131 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502