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 2xaz_1_D 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 31.817 31.823 -0.010 0.000 1.184 366 D N 3.107 123.504 120.400 -0.004 0.000 2.460 366 D HA 0.405 5.045 4.640 0.000 0.000 0.232 366 D C 1.297 177.599 176.300 0.004 0.000 1.079 366 D CA 0.316 54.317 54.000 0.001 0.000 0.864 366 D CB 1.982 42.784 40.800 0.004 0.000 1.048 366 D HN 0.687 nan 8.370 nan 0.000 0.523 367 T N 0.793 115.350 114.554 0.004 0.000 2.951 367 T HA -0.118 4.232 4.350 0.000 0.000 0.268 367 T C 1.214 175.924 174.700 0.016 0.000 1.073 367 T CA 0.747 62.851 62.100 0.008 0.000 1.134 367 T CB 0.030 68.901 68.868 0.006 0.000 0.884 367 T HN 0.219 nan 8.240 nan 0.000 0.479 368 D N 1.474 121.883 120.400 0.015 0.000 2.117 368 D HA -0.084 4.556 4.640 0.000 0.000 0.197 368 D C 1.937 178.253 176.300 0.027 0.000 0.987 368 D CA 1.108 55.120 54.000 0.019 0.000 0.829 368 D CB -0.363 40.446 40.800 0.015 0.000 0.961 368 D HN 0.295 nan 8.370 nan 0.000 0.460 369 D N -0.616 119.800 120.400 0.027 0.000 2.219 369 D HA -0.050 4.590 4.640 0.000 0.000 0.205 369 D C 1.940 178.274 176.300 0.055 0.000 0.970 369 D CA 0.492 54.514 54.000 0.037 0.000 0.851 369 D CB 0.015 40.832 40.800 0.028 0.000 0.943 369 D HN 0.179 nan 8.370 nan 0.000 0.488 370 L N 0.214 121.461 121.223 0.041 0.000 2.007 370 L HA -0.129 4.211 4.340 0.000 0.000 0.205 370 L C 2.586 179.510 176.870 0.089 0.000 1.073 370 L CA 1.358 56.225 54.840 0.045 0.000 0.744 370 L CB -0.699 41.366 42.059 0.010 0.000 0.898 370 L HN 0.079 nan 8.230 nan 0.000 0.435 371 S N -0.333 115.406 115.700 0.065 0.000 2.462 371 S HA -0.180 4.290 4.470 0.000 0.000 0.243 371 S C 1.633 176.283 174.600 0.083 0.000 1.003 371 S CA 1.261 59.502 58.200 0.068 0.000 0.970 371 S CB -0.685 62.540 63.200 0.042 0.000 0.762 371 S HN 0.414 nan 8.310 nan 0.000 0.510 372 N N 1.031 119.785 118.700 0.089 0.000 2.272 372 N HA 0.042 4.782 4.740 0.000 0.000 0.185 372 N C 0.246 175.813 175.510 0.095 0.000 1.014 372 N CA 0.566 53.663 53.050 0.078 0.000 0.870 372 N CB -0.590 37.943 38.487 0.075 0.000 0.975 372 N HN 0.522 nan 8.380 nan 0.000 0.433 373 F N 1.187 121.137 119.950 -0.000 0.000 2.450 373 F HA 0.142 4.669 4.527 -0.000 0.000 0.339 373 F C 0.595 176.395 175.800 -0.000 0.000 1.146 373 F CA -0.157 57.843 58.000 -0.000 0.000 1.267 373 F CB 0.681 39.681 39.000 -0.000 0.000 1.178 373 F HN -0.131 nan 8.300 nan 0.000 0.585 374 Q N 4.404 123.978 119.800 -0.378 0.000 2.292 374 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 374 Q C -1.239 174.676 176.000 -0.142 0.000 1.024 374 Q CA -0.629 55.069 55.803 -0.175 0.000 0.768 374 Q CB 1.447 30.063 28.738 -0.202 0.000 1.250 374 Q HN 0.674 nan 8.270 nan 0.000 0.447 375 L N 0.000 121.277 121.223 0.091 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.938 54.840 0.164 0.000 0.000 375 L CB 0.000 42.148 42.059 0.148 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000