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 2xay_1_E DATA FIRST_RESID 365 DATA SEQUENCE VDTDDLSNFQ L 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 365 V HA 0.000 nan 4.120 nan 0.000 0.244 365 V C 0.000 176.091 176.094 -0.005 0.000 1.182 365 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 365 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 366 D N 1.649 122.047 120.400 -0.003 0.000 2.454 366 D HA 0.477 5.117 4.640 0.000 0.000 0.247 366 D C 1.204 177.505 176.300 0.003 0.000 1.129 366 D CA 0.392 54.393 54.000 0.001 0.000 0.877 366 D CB 2.002 42.804 40.800 0.004 0.000 1.082 366 D HN 0.765 nan 8.370 nan 0.000 0.537 367 T N 0.269 114.824 114.554 0.002 0.000 2.881 367 T HA -0.151 4.199 4.350 0.000 0.000 0.270 367 T C 1.114 175.822 174.700 0.012 0.000 1.068 367 T CA 0.869 62.971 62.100 0.005 0.000 1.131 367 T CB 0.082 68.952 68.868 0.003 0.000 0.871 367 T HN 0.255 nan 8.240 nan 0.000 0.479 368 D N 1.497 121.905 120.400 0.013 0.000 2.117 368 D HA -0.074 4.566 4.640 0.000 0.000 0.198 368 D C 1.939 178.254 176.300 0.025 0.000 0.982 368 D CA 1.263 55.273 54.000 0.017 0.000 0.828 368 D CB -0.508 40.300 40.800 0.014 0.000 0.967 368 D HN 0.392 nan 8.370 nan 0.000 0.464 369 D N 0.374 120.787 120.400 0.023 0.000 2.144 369 D HA -0.080 4.560 4.640 0.000 0.000 0.200 369 D C 2.266 178.594 176.300 0.047 0.000 0.978 369 D CA 0.579 54.598 54.000 0.031 0.000 0.833 369 D CB -0.060 40.754 40.800 0.023 0.000 0.961 369 D HN 0.138 nan 8.370 nan 0.000 0.470 370 L N 0.277 121.521 121.223 0.034 0.000 2.044 370 L HA -0.101 4.239 4.340 0.000 0.000 0.205 370 L C 2.615 179.533 176.870 0.080 0.000 1.075 370 L CA 1.254 56.117 54.840 0.037 0.000 0.747 370 L CB -0.860 41.197 42.059 -0.004 0.000 0.903 370 L HN 0.056 nan 8.230 nan 0.000 0.435 371 S N -0.040 115.694 115.700 0.057 0.000 2.462 371 S HA -0.191 4.279 4.470 0.000 0.000 0.243 371 S C 1.544 176.192 174.600 0.080 0.000 1.003 371 S CA 1.420 59.657 58.200 0.061 0.000 0.970 371 S CB -0.813 62.409 63.200 0.037 0.000 0.762 371 S HN 0.496 nan 8.310 nan 0.000 0.510 372 N N 0.919 119.672 118.700 0.089 0.000 2.171 372 N HA -0.005 4.735 4.740 0.000 0.000 0.184 372 N C 0.483 176.052 175.510 0.099 0.000 1.021 372 N CA 0.370 53.465 53.050 0.074 0.000 0.854 372 N CB -0.530 37.991 38.487 0.056 0.000 0.994 372 N HN 0.464 nan 8.380 nan 0.000 0.426 373 F N 2.897 122.847 119.950 -0.000 0.000 2.568 373 F HA -0.165 4.362 4.527 -0.000 0.000 0.394 373 F C 0.660 176.460 175.800 -0.000 0.000 1.032 373 F CA 0.589 58.589 58.000 -0.000 0.000 1.242 373 F CB 0.344 39.344 39.000 -0.000 0.000 0.966 373 F HN 0.014 nan 8.300 nan 0.000 0.560 374 Q N 6.417 126.062 119.800 -0.258 0.000 2.278 374 Q HA 0.384 4.724 4.340 0.000 0.000 0.257 374 Q C -0.323 175.657 176.000 -0.033 0.000 0.928 374 Q CA -0.730 55.010 55.803 -0.105 0.000 0.932 374 Q CB 1.690 30.336 28.738 -0.153 0.000 1.221 374 Q HN 0.623 nan 8.270 nan 0.000 0.434 375 L N 0.000 121.313 121.223 0.150 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.962 54.840 0.204 0.000 0.000 375 L CB 0.000 42.154 42.059 0.158 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000