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_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 -0.004 0.000 1.003 360 Q CA 0.000 55.801 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 -1.756 118.811 120.570 -0.005 0.000 2.957 361 I HA 0.695 4.864 4.170 -0.001 0.000 0.310 361 I C -1.065 175.048 176.117 -0.006 0.000 1.063 361 I CA -0.657 60.639 61.300 -0.006 0.000 1.033 361 I CB 1.765 39.761 38.000 -0.008 0.000 1.230 361 I HN 0.703 nan 8.210 nan 0.000 0.447 362 D N 2.244 122.640 120.400 -0.006 0.000 2.443 362 D HA 0.304 4.943 4.640 -0.001 0.000 0.221 362 D C -0.647 175.649 176.300 -0.007 0.000 1.097 362 D CA -0.169 53.828 54.000 -0.005 0.000 0.865 362 D CB 0.800 41.598 40.800 -0.005 0.000 1.034 362 D HN 0.465 nan 8.370 nan 0.000 0.511 363 S N 4.109 119.805 115.700 -0.007 0.000 4.120 363 S HA 0.136 4.606 4.470 -0.001 0.000 0.196 363 S C -0.404 174.192 174.600 -0.007 0.000 1.447 363 S CA -0.613 57.582 58.200 -0.008 0.000 0.939 363 S CB -0.487 62.709 63.200 -0.008 0.000 1.496 363 S HN 0.582 nan 8.310 nan 0.000 0.460 364 E N -0.172 120.024 120.200 -0.007 0.000 2.241 364 E HA 0.561 4.911 4.350 -0.001 0.000 0.263 364 E C -1.310 175.286 176.600 -0.007 0.000 0.882 364 E CA -0.985 55.412 56.400 -0.006 0.000 0.769 364 E CB 1.421 31.118 29.700 -0.004 0.000 1.185 364 E HN 0.060 nan 8.360 nan 0.000 0.415 365 V N 2.230 122.139 119.914 -0.008 0.000 2.417 365 V HA 0.194 4.313 4.120 -0.001 0.000 0.291 365 V C -0.404 175.687 176.094 -0.006 0.000 1.024 365 V CA -0.853 61.441 62.300 -0.009 0.000 0.861 365 V CB 1.610 33.425 31.823 -0.014 0.000 0.985 365 V HN 0.781 nan 8.190 nan 0.000 0.436 366 D N 3.423 123.821 120.400 -0.004 0.000 2.336 366 D HA 0.155 4.795 4.640 -0.001 0.000 0.249 366 D C 1.299 177.600 176.300 0.001 0.000 1.213 366 D CA 0.090 54.090 54.000 0.001 0.000 0.870 366 D CB 1.655 42.457 40.800 0.004 0.000 1.076 366 D HN 0.651 nan 8.370 nan 0.000 0.483 367 T N 2.061 116.616 114.554 0.002 0.000 2.737 367 T HA -0.189 4.161 4.350 -0.001 0.000 0.265 367 T C 1.410 176.116 174.700 0.010 0.000 1.038 367 T CA 1.200 63.301 62.100 0.003 0.000 1.144 367 T CB -0.194 68.676 68.868 0.003 0.000 0.866 367 T HN 0.431 nan 8.240 nan 0.000 0.434 368 D N 1.302 121.709 120.400 0.012 0.000 2.117 368 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 368 D C 1.906 178.220 176.300 0.024 0.000 0.987 368 D CA 1.221 55.231 54.000 0.017 0.000 0.829 368 D CB -0.421 40.387 40.800 0.013 0.000 0.961 368 D HN 0.344 nan 8.370 nan 0.000 0.460 369 D N -0.767 119.647 120.400 0.023 0.000 2.123 369 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 369 D C 2.117 178.447 176.300 0.050 0.000 0.992 369 D CA 1.035 55.054 54.000 0.032 0.000 0.833 369 D CB -0.172 40.643 40.800 0.025 0.000 0.954 369 D HN 0.300 nan 8.370 nan 0.000 0.455 370 L N 0.262 121.508 121.223 0.038 0.000 2.093 370 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 370 L C 2.679 179.602 176.870 0.087 0.000 1.085 370 L CA 1.181 56.050 54.840 0.048 0.000 0.755 370 L CB -0.828 41.232 42.059 0.001 0.000 0.904 370 L HN 0.155 nan 8.230 nan 0.000 0.435 371 S N 0.218 115.955 115.700 0.061 0.000 2.423 371 S HA -0.225 4.245 4.470 -0.001 0.000 0.238 371 S C 1.639 176.287 174.600 0.079 0.000 1.028 371 S CA 1.611 59.847 58.200 0.061 0.000 1.000 371 S CB -0.670 62.553 63.200 0.038 0.000 0.797 371 S HN 0.503 nan 8.310 nan 0.000 0.487 372 N N 0.819 119.571 118.700 0.086 0.000 2.270 372 N HA 0.031 4.771 4.740 -0.001 0.000 0.181 372 N C 0.434 175.997 175.510 0.088 0.000 1.016 372 N CA 0.346 53.438 53.050 0.070 0.000 0.870 372 N CB -0.543 37.975 38.487 0.053 0.000 0.979 372 N HN 0.511 nan 8.380 nan 0.000 0.431 373 F N 2.241 122.191 119.950 -0.000 0.000 2.629 373 F HA -0.067 4.460 4.527 -0.000 0.000 0.377 373 F C 0.759 176.559 175.800 -0.000 0.000 1.101 373 F CA 0.160 58.160 58.000 -0.000 0.000 1.301 373 F CB 0.505 39.505 39.000 -0.000 0.000 1.062 373 F HN -0.077 nan 8.300 nan 0.000 0.583 374 Q N 5.440 125.003 119.800 -0.396 0.000 2.347 374 Q HA 0.436 4.776 4.340 -0.001 0.000 0.262 374 Q C -0.743 175.202 176.000 -0.090 0.000 0.980 374 Q CA -0.491 55.207 55.803 -0.175 0.000 0.867 374 Q CB 1.111 29.720 28.738 -0.215 0.000 1.242 374 Q HN 0.667 nan 8.270 nan 0.000 0.453 375 L N 0.000 121.301 121.223 0.130 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.956 54.840 0.194 0.000 0.813 375 L CB 0.000 42.150 42.059 0.152 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502