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 2xax_1_E 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 0.000 175.999 176.000 -0.002 0.000 1.003 360 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 360 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 361 I N -0.757 119.812 120.570 -0.003 0.000 3.503 361 I HA 0.596 4.766 4.170 0.000 0.000 0.240 361 I C -0.276 175.839 176.117 -0.003 0.000 1.315 361 I CA -0.125 61.173 61.300 -0.003 0.000 0.759 361 I CB 0.633 38.631 38.000 -0.004 0.000 1.733 361 I HN 0.791 nan 8.210 nan 0.000 0.854 362 D N 1.627 122.025 120.400 -0.003 0.000 2.517 362 D HA 0.133 4.773 4.640 0.000 0.000 0.263 362 D C -0.644 175.654 176.300 -0.003 0.000 1.233 362 D CA -0.242 53.757 54.000 -0.003 0.000 0.849 362 D CB 0.682 41.481 40.800 -0.001 0.000 1.261 362 D HN 0.602 nan 8.370 nan 0.000 0.516 363 S N 2.085 117.783 115.700 -0.004 0.000 2.898 363 S HA 0.124 4.594 4.470 0.000 0.000 0.324 363 S C 0.261 174.859 174.600 -0.004 0.000 1.171 363 S CA -0.211 57.986 58.200 -0.005 0.000 1.288 363 S CB 0.457 63.654 63.200 -0.005 0.000 1.490 363 S HN 0.477 nan 8.310 nan 0.000 0.570 364 E N 2.520 122.718 120.200 -0.004 0.000 2.448 364 E HA 0.331 4.681 4.350 0.000 0.000 0.288 364 E C -1.756 174.843 176.600 -0.003 0.000 0.936 364 E CA -0.491 55.908 56.400 -0.002 0.000 0.809 364 E CB 1.488 31.187 29.700 -0.001 0.000 1.408 364 E HN 0.481 nan 8.360 nan 0.000 0.393 365 V N 3.170 123.082 119.914 -0.003 0.000 2.384 365 V HA 0.245 4.365 4.120 0.000 0.000 0.287 365 V C -0.182 175.911 176.094 -0.001 0.000 1.020 365 V CA -0.882 61.415 62.300 -0.004 0.000 0.850 365 V CB 1.565 33.383 31.823 -0.008 0.000 0.987 365 V HN 0.607 nan 8.190 nan 0.000 0.436 366 D N 3.508 123.910 120.400 0.002 0.000 2.393 366 D HA 0.177 4.817 4.640 0.000 0.000 0.232 366 D C 1.532 177.836 176.300 0.007 0.000 1.192 366 D CA 0.053 54.056 54.000 0.006 0.000 0.882 366 D CB 1.527 42.332 40.800 0.009 0.000 1.038 366 D HN 0.722 nan 8.370 nan 0.000 0.499 367 T N 0.225 114.782 114.554 0.005 0.000 2.977 367 T HA -0.152 4.198 4.350 0.000 0.000 0.271 367 T C 1.022 175.730 174.700 0.013 0.000 1.105 367 T CA 0.912 63.015 62.100 0.005 0.000 1.116 367 T CB 0.148 69.018 68.868 0.003 0.000 0.878 367 T HN 0.371 nan 8.240 nan 0.000 0.509 368 D N 1.174 121.584 120.400 0.015 0.000 2.216 368 D HA -0.039 4.601 4.640 0.000 0.000 0.208 368 D C 1.811 178.128 176.300 0.029 0.000 0.960 368 D CA 0.867 54.879 54.000 0.020 0.000 0.861 368 D CB -0.253 40.556 40.800 0.016 0.000 0.985 368 D HN 0.325 nan 8.370 nan 0.000 0.493 369 D N 1.242 121.658 120.400 0.028 0.000 2.149 369 D HA -0.118 4.522 4.640 0.000 0.000 0.198 369 D C 2.307 178.643 176.300 0.059 0.000 0.990 369 D CA 0.733 54.756 54.000 0.038 0.000 0.839 369 D CB -0.073 40.746 40.800 0.031 0.000 0.948 369 D HN 0.140 nan 8.370 nan 0.000 0.460 370 L N 0.251 121.502 121.223 0.047 0.000 1.988 370 L HA -0.148 4.192 4.340 0.000 0.000 0.207 370 L C 2.646 179.572 176.870 0.094 0.000 1.071 370 L CA 1.421 56.294 54.840 0.055 0.000 0.744 370 L CB -0.932 41.132 42.059 0.008 0.000 0.893 370 L HN 0.054 nan 8.230 nan 0.000 0.433 371 S N -0.007 115.731 115.700 0.063 0.000 2.461 371 S HA -0.198 4.272 4.470 0.000 0.000 0.246 371 S C 1.552 176.204 174.600 0.086 0.000 1.007 371 S CA 1.441 59.680 58.200 0.065 0.000 0.976 371 S CB -0.906 62.317 63.200 0.039 0.000 0.763 371 S HN 0.470 nan 8.310 nan 0.000 0.508 372 N N 1.255 120.011 118.700 0.093 0.000 2.084 372 N HA -0.046 4.694 4.740 0.000 0.000 0.190 372 N C 0.567 176.135 175.510 0.097 0.000 1.030 372 N CA 0.542 53.636 53.050 0.074 0.000 0.849 372 N CB -0.639 37.878 38.487 0.050 0.000 1.012 372 N HN 0.426 nan 8.380 nan 0.000 0.423 373 F N 2.304 122.254 119.950 -0.000 0.000 2.547 373 F HA -0.187 4.340 4.527 -0.000 0.000 0.386 373 F C 0.944 176.744 175.800 -0.000 0.000 1.031 373 F CA 0.782 58.782 58.000 -0.000 0.000 1.255 373 F CB 0.372 39.372 39.000 -0.000 0.000 0.947 373 F HN 0.047 nan 8.300 nan 0.000 0.574 374 Q N 4.831 124.612 119.800 -0.031 0.000 2.290 374 Q HA 0.453 4.793 4.340 0.000 0.000 0.259 374 Q C -0.542 175.601 176.000 0.238 0.000 0.941 374 Q CA -0.691 55.153 55.803 0.069 0.000 0.912 374 Q CB 1.390 30.097 28.738 -0.051 0.000 1.244 374 Q HN 0.578 nan 8.270 nan 0.000 0.441 375 L N 0.000 121.362 121.223 0.231 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.971 54.840 0.219 0.000 0.813 375 L CB 0.000 42.133 42.059 0.123 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502