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 2xav_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 -0.005 0.000 1.003 360 Q CA 0.000 55.800 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 -1.301 119.266 120.570 -0.005 0.000 2.648 361 I HA 0.671 4.841 4.170 -0.001 0.000 0.304 361 I C -0.459 175.654 176.117 -0.006 0.000 1.009 361 I CA -0.927 60.370 61.300 -0.006 0.000 1.114 361 I CB 1.890 39.886 38.000 -0.008 0.000 1.293 361 I HN 0.562 nan 8.210 nan 0.000 0.449 362 D N 3.142 123.538 120.400 -0.007 0.000 2.336 362 D HA 0.186 4.826 4.640 -0.001 0.000 0.249 362 D C -0.010 176.285 176.300 -0.008 0.000 1.213 362 D CA 0.015 54.011 54.000 -0.006 0.000 0.870 362 D CB 1.133 41.929 40.800 -0.006 0.000 1.076 362 D HN 0.544 nan 8.370 nan 0.000 0.483 363 S N 2.849 118.544 115.700 -0.008 0.000 2.618 363 S HA 0.049 4.518 4.470 -0.001 0.000 0.242 363 S C 0.259 174.854 174.600 -0.009 0.000 0.972 363 S CA -0.441 57.754 58.200 -0.010 0.000 1.004 363 S CB -0.159 63.036 63.200 -0.009 0.000 0.778 363 S HN 0.505 nan 8.310 nan 0.000 0.459 364 E N 2.007 122.202 120.200 -0.009 0.000 2.129 364 E HA 0.204 4.553 4.350 -0.001 0.000 0.283 364 E C -0.947 175.647 176.600 -0.010 0.000 1.080 364 E CA -0.060 56.335 56.400 -0.008 0.000 0.867 364 E CB 0.476 30.173 29.700 -0.006 0.000 1.056 364 E HN -0.002 nan 8.360 nan 0.000 0.404 365 V N 5.078 124.985 119.914 -0.011 0.000 2.284 365 V HA 0.118 4.237 4.120 -0.001 0.000 0.274 365 V C -0.293 175.794 176.094 -0.011 0.000 1.023 365 V CA -0.981 61.310 62.300 -0.014 0.000 0.808 365 V CB 1.116 32.928 31.823 -0.019 0.000 1.035 365 V HN 0.647 nan 8.190 nan 0.000 0.445 366 D N 3.629 124.024 120.400 -0.009 0.000 2.357 366 D HA 0.003 4.643 4.640 -0.001 0.000 0.265 366 D C 1.587 177.884 176.300 -0.006 0.000 1.334 366 D CA 0.732 54.729 54.000 -0.005 0.000 0.984 366 D CB 1.443 42.242 40.800 -0.001 0.000 1.077 366 D HN 0.682 nan 8.370 nan 0.000 0.514 367 T N 1.065 115.616 114.554 -0.005 0.000 2.951 367 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 367 T C 1.453 176.155 174.700 0.003 0.000 1.073 367 T CA 1.106 63.203 62.100 -0.005 0.000 1.134 367 T CB -0.038 68.827 68.868 -0.005 0.000 0.884 367 T HN 0.211 nan 8.240 nan 0.000 0.479 368 D N 1.129 121.533 120.400 0.006 0.000 2.117 368 D HA -0.091 4.549 4.640 -0.001 0.000 0.198 368 D C 1.865 178.177 176.300 0.020 0.000 0.982 368 D CA 1.053 55.060 54.000 0.013 0.000 0.828 368 D CB -0.654 40.152 40.800 0.011 0.000 0.967 368 D HN 0.414 nan 8.370 nan 0.000 0.464 369 D N -0.577 119.834 120.400 0.018 0.000 2.190 369 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 369 D C 2.136 178.461 176.300 0.041 0.000 0.992 369 D CA 0.783 54.800 54.000 0.027 0.000 0.854 369 D CB -0.129 40.682 40.800 0.019 0.000 0.936 369 D HN 0.277 nan 8.370 nan 0.000 0.462 370 L N 0.133 121.371 121.223 0.025 0.000 2.072 370 L HA -0.099 4.241 4.340 -0.001 0.000 0.205 370 L C 2.700 179.613 176.870 0.072 0.000 1.079 370 L CA 1.076 55.931 54.840 0.024 0.000 0.752 370 L CB -0.825 41.219 42.059 -0.025 0.000 0.906 370 L HN 0.067 nan 8.230 nan 0.000 0.436 371 S N 0.563 116.295 115.700 0.053 0.000 2.380 371 S HA -0.270 4.200 4.470 -0.001 0.000 0.229 371 S C 1.756 176.407 174.600 0.084 0.000 1.043 371 S CA 1.682 59.917 58.200 0.058 0.000 1.038 371 S CB -0.810 62.412 63.200 0.036 0.000 0.872 371 S HN 0.455 nan 8.310 nan 0.000 0.456 372 N N 1.883 120.635 118.700 0.086 0.000 2.023 372 N HA -0.147 4.592 4.740 -0.001 0.000 0.200 372 N C 0.735 176.313 175.510 0.113 0.000 1.048 372 N CA 1.041 54.140 53.050 0.082 0.000 0.872 372 N CB -1.352 37.179 38.487 0.073 0.000 1.070 372 N HN 0.537 nan 8.380 nan 0.000 0.441 373 F N 2.228 122.178 119.950 -0.000 0.000 2.377 373 F HA -0.212 4.315 4.527 -0.000 0.000 0.407 373 F C 0.831 176.631 175.800 -0.000 0.000 0.934 373 F CA 0.643 58.643 58.000 -0.000 0.000 1.162 373 F CB 0.308 39.308 39.000 -0.000 0.000 0.882 373 F HN 0.141 nan 8.300 nan 0.000 0.553 374 Q N 5.248 124.854 119.800 -0.323 0.000 2.290 374 Q HA 0.474 4.814 4.340 -0.001 0.000 0.259 374 Q C -0.481 175.483 176.000 -0.059 0.000 0.941 374 Q CA -0.520 55.200 55.803 -0.138 0.000 0.912 374 Q CB 1.163 29.789 28.738 -0.188 0.000 1.244 374 Q HN 0.616 nan 8.270 nan 0.000 0.441 375 L N 0.000 121.296 121.223 0.122 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.938 54.840 0.164 0.000 0.813 375 L CB 0.000 42.136 42.059 0.129 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502