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_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 -0.003 0.000 1.003 360 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 360 Q CB 0.000 28.736 28.738 -0.002 0.000 1.108 361 I N -0.641 119.927 120.570 -0.003 0.000 2.970 361 I HA 0.621 4.791 4.170 0.000 0.000 0.310 361 I C -0.423 175.692 176.117 -0.003 0.000 1.010 361 I CA 0.061 61.358 61.300 -0.004 0.000 1.228 361 I CB 0.779 38.776 38.000 -0.005 0.000 1.433 361 I HN 0.685 nan 8.210 nan 0.000 0.573 362 D N 2.062 122.459 120.400 -0.004 0.000 2.440 362 D HA 0.262 4.902 4.640 0.000 0.000 0.252 362 D C 0.183 176.481 176.300 -0.004 0.000 1.180 362 D CA -0.315 53.683 54.000 -0.003 0.000 0.894 362 D CB 1.482 42.281 40.800 -0.002 0.000 1.111 362 D HN 0.575 nan 8.370 nan 0.000 0.544 363 S N 2.050 117.747 115.700 -0.004 0.000 2.547 363 S HA -0.147 4.323 4.470 0.000 0.000 0.235 363 S C 0.844 175.440 174.600 -0.006 0.000 0.980 363 S CA 0.212 58.409 58.200 -0.006 0.000 0.941 363 S CB -0.122 63.075 63.200 -0.005 0.000 0.763 363 S HN 0.613 nan 8.310 nan 0.000 0.532 364 E N 2.195 122.393 120.200 -0.004 0.000 2.415 364 E HA 0.144 4.494 4.350 0.000 0.000 0.260 364 E C -0.825 175.772 176.600 -0.005 0.000 1.016 364 E CA 0.054 56.452 56.400 -0.003 0.000 0.924 364 E CB 0.257 29.956 29.700 -0.002 0.000 0.961 364 E HN -0.028 nan 8.360 nan 0.000 0.459 365 V N 4.414 124.325 119.914 -0.005 0.000 2.604 365 V HA 0.256 4.376 4.120 0.000 0.000 0.305 365 V C -0.642 175.450 176.094 -0.004 0.000 1.043 365 V CA -0.874 61.422 62.300 -0.007 0.000 0.888 365 V CB 1.949 33.765 31.823 -0.011 0.000 0.995 365 V HN 0.751 nan 8.190 nan 0.000 0.429 366 D N 2.522 122.921 120.400 -0.002 0.000 2.485 366 D HA 0.240 4.880 4.640 0.000 0.000 0.256 366 D C 1.417 177.719 176.300 0.003 0.000 1.141 366 D CA -0.044 53.958 54.000 0.002 0.000 0.942 366 D CB 1.157 41.960 40.800 0.006 0.000 1.003 366 D HN 0.666 nan 8.370 nan 0.000 0.507 367 T N 0.035 114.590 114.554 0.001 0.000 2.685 367 T HA -0.221 4.129 4.350 0.000 0.000 0.268 367 T C 1.403 176.108 174.700 0.009 0.000 1.034 367 T CA 0.975 63.076 62.100 0.002 0.000 1.149 367 T CB 0.051 68.919 68.868 0.000 0.000 0.860 367 T HN 0.255 nan 8.240 nan 0.000 0.449 368 D N 1.134 121.541 120.400 0.012 0.000 2.178 368 D HA -0.079 4.561 4.640 0.000 0.000 0.202 368 D C 1.986 178.302 176.300 0.026 0.000 0.974 368 D CA 1.184 55.195 54.000 0.018 0.000 0.841 368 D CB -0.451 40.358 40.800 0.014 0.000 0.953 368 D HN 0.466 nan 8.370 nan 0.000 0.478 369 D N 0.017 120.432 120.400 0.025 0.000 2.144 369 D HA -0.101 4.539 4.640 0.000 0.000 0.199 369 D C 2.309 178.641 176.300 0.053 0.000 0.984 369 D CA 0.659 54.680 54.000 0.036 0.000 0.834 369 D CB -0.030 40.786 40.800 0.027 0.000 0.955 369 D HN 0.147 nan 8.370 nan 0.000 0.465 370 L N 0.370 121.615 121.223 0.036 0.000 1.976 370 L HA -0.157 4.183 4.340 0.000 0.000 0.209 370 L C 2.622 179.542 176.870 0.082 0.000 1.071 370 L CA 1.437 56.297 54.840 0.033 0.000 0.746 370 L CB -1.120 40.932 42.059 -0.012 0.000 0.890 370 L HN 0.107 nan 8.230 nan 0.000 0.432 371 S N -0.281 115.456 115.700 0.061 0.000 2.488 371 S HA -0.158 4.312 4.470 0.000 0.000 0.246 371 S C 1.305 175.965 174.600 0.098 0.000 0.992 371 S CA 1.146 59.388 58.200 0.071 0.000 0.963 371 S CB -0.820 62.405 63.200 0.042 0.000 0.754 371 S HN 0.454 nan 8.310 nan 0.000 0.519 372 N N 0.666 119.433 118.700 0.113 0.000 2.485 372 N HA 0.188 4.928 4.740 0.000 0.000 0.199 372 N C -0.799 174.781 175.510 0.117 0.000 1.236 372 N CA 0.281 53.388 53.050 0.094 0.000 0.852 372 N CB -0.270 38.260 38.487 0.071 0.000 1.018 372 N HN 0.518 nan 8.380 nan 0.000 0.457 373 F N 0.952 120.902 119.950 -0.000 0.000 2.507 373 F HA 0.265 4.792 4.527 -0.000 0.000 0.325 373 F C -0.362 175.438 175.800 -0.000 0.000 1.116 373 F CA -0.956 57.044 58.000 -0.000 0.000 0.930 373 F CB 1.441 40.441 39.000 -0.000 0.000 1.146 373 F HN -0.179 nan 8.300 nan 0.000 0.447 374 Q N 6.356 126.114 119.800 -0.071 0.000 2.340 374 Q HA 0.422 4.762 4.340 0.000 0.000 0.259 374 Q C -0.538 175.562 176.000 0.166 0.000 0.964 374 Q CA -0.645 55.181 55.803 0.038 0.000 0.900 374 Q CB 2.071 30.772 28.738 -0.061 0.000 1.228 374 Q HN 0.628 nan 8.270 nan 0.000 0.449 375 L N 0.000 121.377 121.223 0.257 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.987 54.840 0.246 0.000 0.813 375 L CB 0.000 42.144 42.059 0.142 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502