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 2xap_1_D 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 -1.311 119.256 120.570 -0.006 0.000 2.569 361 I HA 0.620 4.790 4.170 0.000 0.000 0.296 361 I C -0.858 175.255 176.117 -0.007 0.000 1.028 361 I CA -0.576 60.720 61.300 -0.007 0.000 1.082 361 I CB 1.693 39.688 38.000 -0.009 0.000 1.264 361 I HN 0.689 nan 8.210 nan 0.000 0.429 362 D N 3.462 123.857 120.400 -0.007 0.000 2.325 362 D HA 0.219 4.859 4.640 0.000 0.000 0.251 362 D C 0.548 176.843 176.300 -0.008 0.000 1.196 362 D CA 0.101 54.097 54.000 -0.007 0.000 0.866 362 D CB 1.157 41.953 40.800 -0.006 0.000 1.101 362 D HN 0.500 nan 8.370 nan 0.000 0.476 363 S N 2.371 118.066 115.700 -0.007 0.000 2.607 363 S HA -0.060 4.410 4.470 0.000 0.000 0.224 363 S C 0.530 175.125 174.600 -0.008 0.000 0.969 363 S CA -0.186 58.009 58.200 -0.008 0.000 0.927 363 S CB -0.226 62.970 63.200 -0.007 0.000 0.772 363 S HN 0.573 nan 8.310 nan 0.000 0.533 364 E N 2.262 122.458 120.200 -0.008 0.000 2.328 364 E HA 0.124 4.474 4.350 0.000 0.000 0.265 364 E C -0.981 175.614 176.600 -0.009 0.000 1.057 364 E CA 0.099 56.495 56.400 -0.007 0.000 0.916 364 E CB 0.301 29.998 29.700 -0.005 0.000 0.993 364 E HN -0.040 nan 8.360 nan 0.000 0.446 365 V N 5.125 125.034 119.914 -0.009 0.000 2.407 365 V HA 0.205 4.325 4.120 0.000 0.000 0.291 365 V C -0.504 175.585 176.094 -0.007 0.000 1.018 365 V CA -0.990 61.303 62.300 -0.011 0.000 0.842 365 V CB 1.672 33.487 31.823 -0.014 0.000 0.996 365 V HN 0.666 nan 8.190 nan 0.000 0.426 366 D N 3.309 123.706 120.400 -0.006 0.000 2.411 366 D HA 0.255 4.895 4.640 0.000 0.000 0.225 366 D C 1.226 177.526 176.300 -0.001 0.000 1.156 366 D CA -0.079 53.920 54.000 -0.002 0.000 0.874 366 D CB 1.658 42.459 40.800 0.002 0.000 1.034 366 D HN 0.579 nan 8.370 nan 0.000 0.502 367 T N 1.727 116.282 114.554 0.000 0.000 2.951 367 T HA -0.094 4.256 4.350 0.000 0.000 0.268 367 T C 1.024 175.730 174.700 0.011 0.000 1.073 367 T CA 0.557 62.658 62.100 0.002 0.000 1.134 367 T CB 0.152 69.021 68.868 0.002 0.000 0.884 367 T HN 0.371 nan 8.240 nan 0.000 0.479 368 D N 1.314 121.721 120.400 0.012 0.000 2.224 368 D HA -0.063 4.577 4.640 0.000 0.000 0.205 368 D C 1.892 178.206 176.300 0.024 0.000 0.965 368 D CA 0.809 54.819 54.000 0.017 0.000 0.852 368 D CB -0.295 40.513 40.800 0.013 0.000 0.947 368 D HN 0.326 nan 8.370 nan 0.000 0.494 369 D N 0.310 120.724 120.400 0.022 0.000 2.149 369 D HA -0.054 4.586 4.640 0.000 0.000 0.201 369 D C 2.155 178.484 176.300 0.048 0.000 0.972 369 D CA 0.531 54.550 54.000 0.031 0.000 0.835 369 D CB -0.017 40.796 40.800 0.021 0.000 0.966 369 D HN 0.126 nan 8.370 nan 0.000 0.476 370 L N 0.298 121.541 121.223 0.033 0.000 2.131 370 L HA -0.065 4.275 4.340 0.000 0.000 0.206 370 L C 2.468 179.387 176.870 0.082 0.000 1.087 370 L CA 1.062 55.925 54.840 0.039 0.000 0.767 370 L CB -0.602 41.452 42.059 -0.009 0.000 0.917 370 L HN 0.091 nan 8.230 nan 0.000 0.441 371 S N -0.135 115.600 115.700 0.058 0.000 2.465 371 S HA -0.154 4.316 4.470 0.000 0.000 0.241 371 S C 1.548 176.192 174.600 0.074 0.000 1.000 371 S CA 1.214 59.449 58.200 0.059 0.000 0.964 371 S CB -0.527 62.695 63.200 0.036 0.000 0.763 371 S HN 0.476 nan 8.310 nan 0.000 0.512 372 N N 0.973 119.727 118.700 0.090 0.000 2.250 372 N HA 0.116 4.856 4.740 0.000 0.000 0.181 372 N C 0.340 175.909 175.510 0.098 0.000 1.017 372 N CA 0.213 53.309 53.050 0.077 0.000 0.866 372 N CB -0.680 37.847 38.487 0.067 0.000 0.985 372 N HN 0.481 nan 8.380 nan 0.000 0.429 373 F N 2.370 122.320 119.950 -0.000 0.000 2.629 373 F HA -0.081 4.446 4.527 -0.000 0.000 0.369 373 F C 0.576 176.376 175.800 -0.000 0.000 1.125 373 F CA 0.451 58.451 58.000 -0.000 0.000 1.330 373 F CB 0.461 39.461 39.000 -0.000 0.000 1.071 373 F HN -0.042 nan 8.300 nan 0.000 0.595 374 Q N 5.837 125.435 119.800 -0.337 0.000 2.331 374 Q HA 0.429 4.769 4.340 0.000 0.000 0.267 374 Q C -0.641 175.281 176.000 -0.131 0.000 1.006 374 Q CA -0.822 54.889 55.803 -0.154 0.000 0.818 374 Q CB 2.144 30.782 28.738 -0.168 0.000 1.276 374 Q HN 0.604 nan 8.270 nan 0.000 0.450 375 L N 0.000 121.278 121.223 0.091 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.936 54.840 0.160 0.000 0.813 375 L CB 0.000 42.146 42.059 0.145 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502