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 2xak_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 0.000 175.998 176.000 -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 -1.477 119.091 120.570 -0.005 0.000 2.608 361 I HA 0.695 4.865 4.170 0.000 0.000 0.295 361 I C -1.176 174.938 176.117 -0.005 0.000 1.049 361 I CA -0.445 60.852 61.300 -0.006 0.000 1.063 361 I CB 2.207 40.203 38.000 -0.007 0.000 1.248 361 I HN -0.091 nan 8.210 nan 0.000 0.424 362 D N 4.098 124.494 120.400 -0.006 0.000 2.422 362 D HA 0.248 4.888 4.640 0.000 0.000 0.227 362 D C 0.886 177.183 176.300 -0.006 0.000 1.190 362 D CA 0.047 54.044 54.000 -0.005 0.000 0.905 362 D CB 0.943 41.741 40.800 -0.004 0.000 1.034 362 D HN 0.529 nan 8.370 nan 0.000 0.507 363 S N 2.388 118.084 115.700 -0.006 0.000 2.462 363 S HA -0.230 4.240 4.470 0.000 0.000 0.243 363 S C 0.844 175.440 174.600 -0.007 0.000 1.003 363 S CA 0.652 58.848 58.200 -0.007 0.000 0.970 363 S CB -0.276 62.921 63.200 -0.006 0.000 0.762 363 S HN 0.661 nan 8.310 nan 0.000 0.510 364 E N 2.004 122.200 120.200 -0.006 0.000 2.498 364 E HA 0.080 4.430 4.350 0.000 0.000 0.252 364 E C -0.948 175.648 176.600 -0.006 0.000 1.025 364 E CA 0.081 56.478 56.400 -0.005 0.000 0.938 364 E CB 0.294 29.992 29.700 -0.003 0.000 0.947 364 E HN -0.008 nan 8.360 nan 0.000 0.478 365 V N 5.148 125.058 119.914 -0.007 0.000 2.357 365 V HA 0.152 4.272 4.120 0.000 0.000 0.284 365 V C -0.154 175.937 176.094 -0.005 0.000 1.018 365 V CA -0.920 61.375 62.300 -0.008 0.000 0.841 365 V CB 1.519 33.335 31.823 -0.011 0.000 0.991 365 V HN 0.707 nan 8.190 nan 0.000 0.437 366 D N 3.429 123.827 120.400 -0.003 0.000 2.435 366 D HA 0.059 4.699 4.640 0.000 0.000 0.230 366 D C 1.298 177.599 176.300 0.002 0.000 1.215 366 D CA 0.423 54.424 54.000 0.002 0.000 0.947 366 D CB 1.397 42.200 40.800 0.005 0.000 1.048 366 D HN 0.651 nan 8.370 nan 0.000 0.512 367 T N 2.081 116.636 114.554 0.002 0.000 2.708 367 T HA -0.189 4.161 4.350 0.000 0.000 0.266 367 T C 1.396 176.101 174.700 0.009 0.000 1.037 367 T CA 1.371 63.473 62.100 0.002 0.000 1.146 367 T CB -0.032 68.837 68.868 0.001 0.000 0.865 367 T HN 0.383 nan 8.240 nan 0.000 0.435 368 D N 0.458 120.865 120.400 0.010 0.000 2.078 368 D HA -0.147 4.493 4.640 0.000 0.000 0.193 368 D C 1.911 178.224 176.300 0.021 0.000 0.990 368 D CA 1.801 55.810 54.000 0.014 0.000 0.827 368 D CB -0.542 40.265 40.800 0.012 0.000 0.975 368 D HN 0.503 nan 8.370 nan 0.000 0.451 369 D N -0.109 120.304 120.400 0.022 0.000 2.190 369 D HA -0.145 4.495 4.640 0.000 0.000 0.200 369 D C 2.417 178.745 176.300 0.047 0.000 0.992 369 D CA 0.716 54.734 54.000 0.031 0.000 0.854 369 D CB -0.265 40.550 40.800 0.026 0.000 0.936 369 D HN 0.234 nan 8.370 nan 0.000 0.462 370 L N 0.207 121.452 121.223 0.036 0.000 2.056 370 L HA -0.131 4.209 4.340 0.000 0.000 0.207 370 L C 2.478 179.392 176.870 0.074 0.000 1.078 370 L CA 1.287 56.153 54.840 0.043 0.000 0.749 370 L CB -0.623 41.438 42.059 0.003 0.000 0.901 370 L HN 0.180 nan 8.230 nan 0.000 0.433 371 S N -0.491 115.242 115.700 0.054 0.000 2.493 371 S HA -0.150 4.320 4.470 0.000 0.000 0.243 371 S C 1.521 176.167 174.600 0.076 0.000 0.991 371 S CA 0.978 59.213 58.200 0.058 0.000 0.957 371 S CB -0.558 62.664 63.200 0.036 0.000 0.756 371 S HN 0.454 nan 8.310 nan 0.000 0.521 372 N N 1.666 120.418 118.700 0.087 0.000 2.028 372 N HA 0.024 4.764 4.740 0.000 0.000 0.194 372 N C 0.505 176.080 175.510 0.107 0.000 1.050 372 N CA 0.450 53.547 53.050 0.078 0.000 0.848 372 N CB -0.995 37.532 38.487 0.067 0.000 1.038 372 N HN 0.500 nan 8.380 nan 0.000 0.423 373 F N 2.133 122.083 119.950 -0.000 0.000 2.517 373 F HA -0.199 4.329 4.527 -0.000 0.000 0.398 373 F C 0.833 176.633 175.800 -0.000 0.000 1.005 373 F CA 0.663 58.663 58.000 -0.000 0.000 1.221 373 F CB 0.359 39.359 39.000 -0.000 0.000 0.936 373 F HN 0.104 nan 8.300 nan 0.000 0.557 374 Q N 5.259 124.943 119.800 -0.193 0.000 2.307 374 Q HA 0.503 4.844 4.340 0.000 0.000 0.262 374 Q C -0.696 175.309 176.000 0.010 0.000 0.961 374 Q CA -0.718 55.053 55.803 -0.054 0.000 0.882 374 Q CB 1.266 29.930 28.738 -0.123 0.000 1.264 374 Q HN 0.632 nan 8.270 nan 0.000 0.446 375 L N 0.000 121.320 121.223 0.162 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.961 54.840 0.201 0.000 0.813 375 L CB 0.000 42.149 42.059 0.150 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502