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_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 55.801 55.803 -0.003 0.000 1.022 360 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 361 I N -0.957 119.611 120.570 -0.004 0.000 2.918 361 I HA 0.722 4.892 4.170 0.000 0.000 0.316 361 I C -0.564 175.551 176.117 -0.004 0.000 1.001 361 I CA -0.422 60.876 61.300 -0.004 0.000 1.142 361 I CB 1.178 39.175 38.000 -0.006 0.000 1.356 361 I HN 0.777 nan 8.210 nan 0.000 0.524 362 D N 2.151 122.549 120.400 -0.004 0.000 2.460 362 D HA 0.286 4.926 4.640 0.000 0.000 0.232 362 D C -0.887 175.411 176.300 -0.004 0.000 1.079 362 D CA -0.219 53.779 54.000 -0.003 0.000 0.864 362 D CB 0.800 41.599 40.800 -0.002 0.000 1.048 362 D HN 0.484 nan 8.370 nan 0.000 0.523 363 S N 3.667 119.364 115.700 -0.005 0.000 2.503 363 S HA 0.168 4.638 4.470 0.000 0.000 0.317 363 S C -0.032 174.566 174.600 -0.005 0.000 1.162 363 S CA -0.270 57.927 58.200 -0.006 0.000 1.124 363 S CB -0.116 63.081 63.200 -0.006 0.000 1.207 363 S HN 0.572 nan 8.310 nan 0.000 0.538 364 E N 3.160 123.357 120.200 -0.005 0.000 2.528 364 E HA 0.368 4.718 4.350 0.000 0.000 0.277 364 E C -1.446 175.151 176.600 -0.005 0.000 0.980 364 E CA -0.456 55.942 56.400 -0.004 0.000 0.796 364 E CB 0.610 30.309 29.700 -0.002 0.000 1.427 364 E HN 0.275 nan 8.360 nan 0.000 0.394 365 V N 3.042 122.953 119.914 -0.005 0.000 2.483 365 V HA 0.450 4.570 4.120 0.000 0.000 0.295 365 V C -0.474 175.618 176.094 -0.003 0.000 1.035 365 V CA -0.796 61.500 62.300 -0.007 0.000 0.896 365 V CB 1.781 33.598 31.823 -0.010 0.000 0.986 365 V HN 0.662 nan 8.190 nan 0.000 0.447 366 D N 2.440 122.839 120.400 -0.001 0.000 2.464 366 D HA 0.280 4.920 4.640 0.000 0.000 0.243 366 D C 1.246 177.548 176.300 0.004 0.000 1.104 366 D CA -0.189 53.812 54.000 0.003 0.000 0.883 366 D CB 1.692 42.496 40.800 0.006 0.000 1.050 366 D HN 0.665 nan 8.370 nan 0.000 0.524 367 T N 0.466 115.021 114.554 0.003 0.000 2.833 367 T HA -0.151 4.199 4.350 0.000 0.000 0.269 367 T C 1.135 175.842 174.700 0.012 0.000 1.054 367 T CA 0.835 62.937 62.100 0.004 0.000 1.135 367 T CB 0.153 69.022 68.868 0.003 0.000 0.869 367 T HN 0.232 nan 8.240 nan 0.000 0.466 368 D N 1.363 121.771 120.400 0.013 0.000 2.123 368 D HA -0.043 4.597 4.640 0.000 0.000 0.200 368 D C 1.958 178.273 176.300 0.025 0.000 0.976 368 D CA 1.125 55.135 54.000 0.017 0.000 0.831 368 D CB -0.568 40.240 40.800 0.014 0.000 0.974 368 D HN 0.416 nan 8.370 nan 0.000 0.469 369 D N 0.092 120.506 120.400 0.024 0.000 2.144 369 D HA -0.087 4.553 4.640 0.000 0.000 0.199 369 D C 2.166 178.495 176.300 0.049 0.000 0.984 369 D CA 0.669 54.689 54.000 0.033 0.000 0.834 369 D CB -0.053 40.762 40.800 0.025 0.000 0.955 369 D HN 0.110 nan 8.370 nan 0.000 0.465 370 L N 0.276 121.522 121.223 0.037 0.000 2.027 370 L HA -0.121 4.219 4.340 0.000 0.000 0.206 370 L C 2.641 179.559 176.870 0.079 0.000 1.074 370 L CA 1.289 56.155 54.840 0.042 0.000 0.745 370 L CB -0.786 41.273 42.059 -0.001 0.000 0.898 370 L HN 0.109 nan 8.230 nan 0.000 0.433 371 S N -0.244 115.490 115.700 0.056 0.000 2.462 371 S HA -0.205 4.265 4.470 0.000 0.000 0.243 371 S C 1.533 176.180 174.600 0.079 0.000 1.003 371 S CA 1.408 59.644 58.200 0.059 0.000 0.970 371 S CB -0.859 62.363 63.200 0.036 0.000 0.762 371 S HN 0.485 nan 8.310 nan 0.000 0.510 372 N N 1.102 119.854 118.700 0.087 0.000 2.058 372 N HA -0.060 4.680 4.740 0.000 0.000 0.191 372 N C 0.541 176.114 175.510 0.105 0.000 1.037 372 N CA 0.677 53.773 53.050 0.076 0.000 0.848 372 N CB -0.586 37.937 38.487 0.060 0.000 1.021 372 N HN 0.459 nan 8.380 nan 0.000 0.422 373 F N 2.787 122.737 119.950 -0.000 0.000 2.537 373 F HA -0.183 4.344 4.527 -0.000 0.000 0.402 373 F C 0.500 176.300 175.800 -0.000 0.000 1.005 373 F CA 0.557 58.557 58.000 -0.000 0.000 1.203 373 F CB 0.319 39.319 39.000 -0.000 0.000 0.955 373 F HN 0.072 nan 8.300 nan 0.000 0.547 374 Q N 6.793 126.516 119.800 -0.129 0.000 2.331 374 Q HA 0.369 4.709 4.340 0.000 0.000 0.257 374 Q C -0.244 175.824 176.000 0.114 0.000 0.957 374 Q CA -0.703 55.098 55.803 -0.003 0.000 0.923 374 Q CB 1.549 30.234 28.738 -0.088 0.000 1.212 374 Q HN 0.609 nan 8.270 nan 0.000 0.443 375 L N 0.000 121.369 121.223 0.244 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.996 54.840 0.259 0.000 0.813 375 L CB 0.000 42.154 42.059 0.159 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502