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_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 0.000 175.998 176.000 -0.004 0.000 1.003 360 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 360 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 361 I N -1.115 119.453 120.570 -0.004 0.000 2.648 361 I HA 0.741 4.911 4.170 0.000 0.000 0.304 361 I C -0.924 175.190 176.117 -0.005 0.000 1.009 361 I CA -0.601 60.696 61.300 -0.005 0.000 1.114 361 I CB 1.685 39.681 38.000 -0.007 0.000 1.293 361 I HN 0.743 nan 8.210 nan 0.000 0.449 362 D N 2.555 122.952 120.400 -0.005 0.000 2.193 362 D HA 0.326 4.966 4.640 0.000 0.000 0.244 362 D C -0.299 175.998 176.300 -0.006 0.000 1.064 362 D CA -0.285 53.712 54.000 -0.005 0.000 0.845 362 D CB 1.455 42.252 40.800 -0.004 0.000 1.148 362 D HN 0.481 nan 8.370 nan 0.000 0.464 363 S N 2.760 118.457 115.700 -0.006 0.000 3.122 363 S HA 0.028 4.498 4.470 0.000 0.000 0.249 363 S C 0.225 174.821 174.600 -0.006 0.000 1.334 363 S CA -0.339 57.857 58.200 -0.007 0.000 1.251 363 S CB -0.477 62.719 63.200 -0.006 0.000 1.034 363 S HN 0.462 nan 8.310 nan 0.000 0.478 364 E N 2.333 122.529 120.200 -0.006 0.000 1.881 364 E HA 0.123 4.473 4.350 0.000 0.000 0.264 364 E C -0.847 175.749 176.600 -0.007 0.000 1.243 364 E CA -0.062 56.335 56.400 -0.005 0.000 0.965 364 E CB -0.108 29.590 29.700 -0.004 0.000 1.055 364 E HN 0.131 nan 8.360 nan 0.000 0.412 365 V N 4.370 124.280 119.914 -0.006 0.000 2.304 365 V HA 0.232 4.352 4.120 0.000 0.000 0.278 365 V C -0.350 175.742 176.094 -0.005 0.000 1.018 365 V CA -0.985 61.310 62.300 -0.008 0.000 0.814 365 V CB 1.327 33.144 31.823 -0.010 0.000 1.021 365 V HN 0.478 nan 8.190 nan 0.000 0.440 366 D N 3.478 123.876 120.400 -0.003 0.000 2.454 366 D HA 0.266 4.906 4.640 0.000 0.000 0.225 366 D C 1.460 177.762 176.300 0.003 0.000 1.081 366 D CA -0.063 53.938 54.000 0.002 0.000 0.864 366 D CB 1.798 42.601 40.800 0.005 0.000 1.040 366 D HN 0.612 nan 8.370 nan 0.000 0.517 367 T N 0.542 115.098 114.554 0.003 0.000 2.833 367 T HA -0.155 4.195 4.350 0.000 0.000 0.269 367 T C 1.198 175.905 174.700 0.012 0.000 1.054 367 T CA 0.798 62.901 62.100 0.005 0.000 1.135 367 T CB 0.098 68.968 68.868 0.004 0.000 0.869 367 T HN 0.270 nan 8.240 nan 0.000 0.466 368 D N 1.404 121.812 120.400 0.013 0.000 2.097 368 D HA -0.088 4.552 4.640 0.000 0.000 0.197 368 D C 2.039 178.353 176.300 0.025 0.000 0.984 368 D CA 1.083 55.093 54.000 0.017 0.000 0.826 368 D CB -0.509 40.300 40.800 0.014 0.000 0.973 368 D HN 0.278 nan 8.370 nan 0.000 0.460 369 D N 0.713 121.127 120.400 0.023 0.000 2.106 369 D HA -0.129 4.511 4.640 0.000 0.000 0.191 369 D C 2.415 178.743 176.300 0.048 0.000 0.997 369 D CA 0.706 54.725 54.000 0.032 0.000 0.834 369 D CB -0.251 40.563 40.800 0.024 0.000 0.956 369 D HN 0.145 nan 8.370 nan 0.000 0.448 370 L N 0.722 121.965 121.223 0.035 0.000 1.989 370 L HA -0.224 4.116 4.340 0.000 0.000 0.211 370 L C 2.702 179.617 176.870 0.075 0.000 1.071 370 L CA 1.751 56.614 54.840 0.038 0.000 0.749 370 L CB -0.952 41.108 42.059 0.001 0.000 0.890 370 L HN 0.077 nan 8.230 nan 0.000 0.431 371 S N -0.161 115.572 115.700 0.055 0.000 2.462 371 S HA -0.198 4.272 4.470 0.000 0.000 0.243 371 S C 1.678 176.325 174.600 0.077 0.000 1.003 371 S CA 1.471 59.706 58.200 0.058 0.000 0.970 371 S CB -0.696 62.526 63.200 0.036 0.000 0.762 371 S HN 0.461 nan 8.310 nan 0.000 0.510 372 N N 1.270 120.023 118.700 0.087 0.000 2.106 372 N HA 0.051 4.791 4.740 0.000 0.000 0.188 372 N C 0.472 176.043 175.510 0.102 0.000 1.029 372 N CA 0.360 53.455 53.050 0.075 0.000 0.848 372 N CB -0.863 37.659 38.487 0.059 0.000 1.007 372 N HN 0.513 nan 8.380 nan 0.000 0.423 373 F N 2.570 122.520 119.950 -0.000 0.000 2.568 373 F HA -0.169 4.358 4.527 -0.000 0.000 0.394 373 F C 0.640 176.440 175.800 -0.000 0.000 1.032 373 F CA 0.563 58.563 58.000 -0.000 0.000 1.242 373 F CB 0.370 39.370 39.000 -0.000 0.000 0.966 373 F HN 0.032 nan 8.300 nan 0.000 0.560 374 Q N 6.378 126.016 119.800 -0.270 0.000 2.314 374 Q HA 0.399 4.739 4.340 0.000 0.000 0.259 374 Q C -0.435 175.546 176.000 -0.032 0.000 0.951 374 Q CA -0.756 54.984 55.803 -0.105 0.000 0.909 374 Q CB 1.697 30.343 28.738 -0.154 0.000 1.236 374 Q HN 0.602 nan 8.270 nan 0.000 0.444 375 L N 0.000 121.323 121.223 0.166 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.973 54.840 0.222 0.000 0.813 375 L CB 0.000 42.160 42.059 0.167 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502