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 2xo4_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 -1.403 119.164 120.570 -0.004 0.000 2.863 361 I HA 0.753 4.923 4.170 0.000 0.000 0.311 361 I C -0.980 175.134 176.117 -0.005 0.000 1.026 361 I CA -0.636 60.661 61.300 -0.005 0.000 1.077 361 I CB 1.649 39.645 38.000 -0.007 0.000 1.262 361 I HN 0.741 nan 8.210 nan 0.000 0.461 362 D N 1.959 122.356 120.400 -0.005 0.000 2.349 362 D HA 0.354 4.994 4.640 0.000 0.000 0.232 362 D C -0.412 175.885 176.300 -0.006 0.000 1.071 362 D CA -0.246 53.751 54.000 -0.005 0.000 0.832 362 D CB 1.243 42.041 40.800 -0.004 0.000 1.086 362 D HN 0.470 nan 8.370 nan 0.000 0.504 363 S N 2.905 118.602 115.700 -0.006 0.000 2.815 363 S HA 0.058 4.528 4.470 0.000 0.000 0.254 363 S C 0.275 174.871 174.600 -0.006 0.000 1.197 363 S CA -0.427 57.769 58.200 -0.007 0.000 1.216 363 S CB -0.420 62.777 63.200 -0.006 0.000 0.871 363 S HN 0.526 nan 8.310 nan 0.000 0.473 364 E N 1.724 121.921 120.200 -0.006 0.000 2.229 364 E HA 0.323 4.673 4.350 0.000 0.000 0.283 364 E C -1.006 175.591 176.600 -0.006 0.000 1.030 364 E CA -0.286 56.112 56.400 -0.005 0.000 0.836 364 E CB 0.627 30.325 29.700 -0.003 0.000 1.068 364 E HN 0.050 nan 8.360 nan 0.000 0.401 365 V N 4.812 124.722 119.914 -0.006 0.000 2.447 365 V HA 0.192 4.312 4.120 0.000 0.000 0.292 365 V C -0.780 175.312 176.094 -0.004 0.000 1.021 365 V CA -1.012 61.284 62.300 -0.007 0.000 0.850 365 V CB 1.594 33.411 31.823 -0.010 0.000 1.005 365 V HN 0.706 nan 8.190 nan 0.000 0.426 366 D N 3.560 123.959 120.400 -0.002 0.000 2.411 366 D HA 0.206 4.846 4.640 0.000 0.000 0.225 366 D C 1.543 177.845 176.300 0.004 0.000 1.156 366 D CA 0.246 54.248 54.000 0.003 0.000 0.874 366 D CB 1.666 42.470 40.800 0.006 0.000 1.034 366 D HN 0.698 nan 8.370 nan 0.000 0.502 367 T N 0.381 114.937 114.554 0.003 0.000 2.788 367 T HA -0.178 4.172 4.350 0.000 0.000 0.268 367 T C 1.296 176.004 174.700 0.012 0.000 1.044 367 T CA 0.894 62.997 62.100 0.005 0.000 1.139 367 T CB 0.041 68.912 68.868 0.004 0.000 0.867 367 T HN 0.312 nan 8.240 nan 0.000 0.454 368 D N 1.212 121.620 120.400 0.013 0.000 2.178 368 D HA -0.076 4.564 4.640 0.000 0.000 0.202 368 D C 1.904 178.219 176.300 0.025 0.000 0.974 368 D CA 1.241 55.252 54.000 0.018 0.000 0.841 368 D CB -0.294 40.515 40.800 0.014 0.000 0.953 368 D HN 0.424 nan 8.370 nan 0.000 0.478 369 D N 0.629 121.043 120.400 0.024 0.000 2.097 369 D HA -0.100 4.540 4.640 0.000 0.000 0.195 369 D C 2.367 178.697 176.300 0.051 0.000 0.989 369 D CA 0.735 54.755 54.000 0.033 0.000 0.827 369 D CB -0.091 40.724 40.800 0.025 0.000 0.966 369 D HN 0.119 nan 8.370 nan 0.000 0.456 370 L N 0.409 121.654 121.223 0.038 0.000 2.017 370 L HA -0.162 4.178 4.340 0.000 0.000 0.208 370 L C 2.645 179.563 176.870 0.079 0.000 1.073 370 L CA 1.404 56.270 54.840 0.043 0.000 0.745 370 L CB -0.982 41.077 42.059 0.000 0.000 0.894 370 L HN 0.115 nan 8.230 nan 0.000 0.432 371 S N -0.055 115.677 115.700 0.055 0.000 2.441 371 S HA -0.224 4.246 4.470 0.000 0.000 0.242 371 S C 1.665 176.309 174.600 0.074 0.000 1.018 371 S CA 1.493 59.726 58.200 0.056 0.000 0.988 371 S CB -0.697 62.524 63.200 0.035 0.000 0.778 371 S HN 0.457 nan 8.310 nan 0.000 0.498 372 N N 1.307 120.057 118.700 0.085 0.000 2.062 372 N HA 0.005 4.745 4.740 0.000 0.000 0.191 372 N C 0.592 176.165 175.510 0.106 0.000 1.042 372 N CA 0.568 53.664 53.050 0.077 0.000 0.845 372 N CB -0.901 37.625 38.487 0.065 0.000 1.024 372 N HN 0.513 nan 8.380 nan 0.000 0.424 373 F N 2.511 122.461 119.950 -0.000 0.000 2.547 373 F HA -0.199 4.328 4.527 -0.000 0.000 0.386 373 F C 0.762 176.562 175.800 -0.000 0.000 1.031 373 F CA 0.709 58.709 58.000 -0.000 0.000 1.255 373 F CB 0.373 39.373 39.000 -0.000 0.000 0.947 373 F HN 0.081 nan 8.300 nan 0.000 0.574 374 Q N 6.240 125.884 119.800 -0.260 0.000 2.340 374 Q HA 0.362 4.702 4.340 0.000 0.000 0.259 374 Q C -0.246 175.769 176.000 0.025 0.000 0.964 374 Q CA -0.698 55.049 55.803 -0.094 0.000 0.900 374 Q CB 1.380 30.017 28.738 -0.168 0.000 1.228 374 Q HN 0.610 nan 8.270 nan 0.000 0.449 375 L N 0.000 121.346 121.223 0.205 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.985 54.840 0.241 0.000 0.813 375 L CB 0.000 42.152 42.059 0.155 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502