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 2i32_1_E DATA FIRST_RESID 446 DATA SEQUENCE LKKQVETRTA DGRRRITPLC I 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 446 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 446 L C 0.000 176.870 176.870 -0.000 0.000 1.165 446 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 446 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 447 K N 0.407 120.807 120.400 -0.000 0.000 3.130 447 K HA -0.253 4.067 4.320 -0.000 0.000 0.282 447 K C 0.649 177.249 176.600 -0.000 0.000 1.145 447 K CA 1.448 57.735 56.287 -0.000 0.000 0.831 447 K CB -1.328 31.172 32.500 -0.000 0.000 1.226 447 K HN 0.617 8.867 8.250 -0.000 0.000 0.478 448 K N 0.960 121.360 120.400 -0.000 0.000 2.447 448 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 448 K C 0.393 176.993 176.600 -0.000 0.000 1.059 448 K CA -0.123 56.164 56.287 -0.000 0.000 1.065 448 K CB 0.514 33.014 32.500 -0.000 0.000 0.885 448 K HN 0.257 8.507 8.250 -0.000 0.000 0.545 449 Q N 1.312 121.112 119.800 -0.000 0.000 2.315 449 Q HA 0.029 4.369 4.340 -0.000 0.000 0.289 449 Q C -0.893 175.107 176.000 -0.000 0.000 1.044 449 Q CA 0.055 55.858 55.803 -0.000 0.000 0.920 449 Q CB 0.840 29.578 28.738 -0.000 0.000 1.214 449 Q HN -0.023 8.247 8.270 -0.000 0.000 0.392 450 V N 5.504 125.418 119.914 -0.000 0.000 2.383 450 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 450 V C -0.327 175.767 176.094 -0.000 0.000 1.036 450 V CA -0.205 62.095 62.300 -0.000 0.000 0.889 450 V CB 0.985 32.808 31.823 -0.000 0.000 0.985 450 V HN 0.832 9.022 8.190 -0.000 0.000 0.459 451 E N 3.289 123.489 120.200 -0.000 0.000 2.266 451 E HA 0.778 5.128 4.350 -0.000 0.000 0.268 451 E C -0.638 175.962 176.600 -0.000 0.000 0.879 451 E CA -0.820 55.580 56.400 -0.000 0.000 0.762 451 E CB 2.575 32.275 29.700 -0.000 0.000 1.199 451 E HN 0.624 8.984 8.360 -0.000 0.000 0.422 452 T N -0.155 114.399 114.554 -0.000 0.000 2.693 452 T HA 0.592 4.942 4.350 -0.000 0.000 0.278 452 T C -0.281 174.419 174.700 -0.000 0.000 0.994 452 T CA -1.191 60.909 62.100 -0.000 0.000 1.033 452 T CB 1.498 70.366 68.868 -0.000 0.000 1.342 452 T HN 0.285 8.525 8.240 -0.000 0.000 0.538 453 R N 1.655 122.155 120.500 -0.000 0.000 2.494 453 R HA 0.530 4.870 4.340 -0.000 0.000 0.305 453 R C 0.180 176.480 176.300 -0.000 0.000 0.959 453 R CA -0.497 55.603 56.100 -0.000 0.000 0.864 453 R CB 1.687 31.987 30.300 -0.000 0.000 1.159 453 R HN 1.058 9.328 8.270 -0.000 0.000 0.446 454 T N -1.103 113.451 114.554 -0.000 0.000 2.748 454 T HA 0.092 4.442 4.350 -0.000 0.000 0.304 454 T C 1.650 176.350 174.700 -0.000 0.000 1.041 454 T CA 0.032 62.132 62.100 -0.000 0.000 1.033 454 T CB 0.744 69.612 68.868 -0.000 0.000 0.995 454 T HN 0.577 8.817 8.240 -0.000 0.000 0.536 455 A N 1.241 124.061 122.820 -0.000 0.000 2.042 455 A HA -0.130 4.190 4.320 -0.000 0.000 0.222 455 A C 1.566 179.150 177.584 -0.000 0.000 1.167 455 A CA 1.850 53.887 52.037 -0.000 0.000 0.649 455 A CB -0.982 18.018 19.000 -0.000 0.000 0.809 455 A HN 0.993 9.143 8.150 -0.000 0.000 0.457 456 D N -2.973 117.427 120.400 -0.000 0.000 2.615 456 D HA 0.378 5.018 4.640 -0.000 0.000 0.236 456 D C 0.841 177.141 176.300 -0.000 0.000 1.233 456 D CA 0.239 54.239 54.000 -0.000 0.000 0.829 456 D CB -0.739 40.061 40.800 -0.000 0.000 1.024 456 D HN 0.723 9.093 8.370 -0.000 0.000 0.490 457 G N 0.786 109.586 108.800 -0.000 0.000 2.176 457 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 457 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 457 G C 0.057 174.957 174.900 -0.000 0.000 1.024 457 G CA -0.240 44.860 45.100 -0.000 0.000 0.755 457 G HN 0.455 8.745 8.290 -0.000 0.000 0.507 458 R N -0.459 120.041 120.500 -0.000 0.000 2.486 458 R HA 0.509 4.849 4.340 -0.000 0.000 0.286 458 R C 0.700 177.000 176.300 -0.000 0.000 0.999 458 R CA -0.909 55.191 56.100 -0.000 0.000 0.993 458 R CB 1.168 31.468 30.300 -0.000 0.000 1.084 458 R HN 0.280 8.550 8.270 -0.000 0.000 0.487 459 R N 2.054 122.554 120.500 -0.000 0.000 2.442 459 R HA 0.108 4.448 4.340 -0.000 0.000 0.291 459 R C -0.398 175.902 176.300 -0.000 0.000 1.069 459 R CA 0.142 56.242 56.100 -0.000 0.000 1.022 459 R CB 0.614 30.914 30.300 -0.000 0.000 0.976 459 R HN 0.492 8.762 8.270 -0.000 0.000 0.443 460 R N 5.041 125.541 120.500 -0.000 0.000 2.514 460 R HA 0.311 4.651 4.340 -0.000 0.000 0.296 460 R C -1.374 174.926 176.300 -0.000 0.000 1.012 460 R CA -0.714 55.386 56.100 -0.000 0.000 0.897 460 R CB 1.027 31.327 30.300 -0.000 0.000 1.184 460 R HN 0.516 8.786 8.270 -0.000 0.000 0.440 461 I N 2.446 123.016 120.570 -0.000 0.000 2.359 461 I HA 0.235 4.405 4.170 -0.000 0.000 0.294 461 I C 0.127 176.244 176.117 -0.000 0.000 0.987 461 I CA -0.191 61.109 61.300 -0.000 0.000 1.225 461 I CB 2.255 40.255 38.000 -0.000 0.000 1.366 461 I HN 0.446 8.656 8.210 -0.000 0.000 0.466 462 T N 7.589 122.143 114.554 -0.000 0.000 2.781 462 T HA 0.330 4.680 4.350 -0.000 0.000 0.305 462 T C -2.185 172.515 174.700 -0.000 0.000 1.001 462 T CA -1.092 61.008 62.100 -0.000 0.000 0.950 462 T CB 0.438 69.306 68.868 -0.000 0.000 0.955 462 T HN 0.389 8.629 8.240 -0.000 0.000 0.471 463 P HA 0.175 4.595 4.420 -0.000 0.000 0.270 463 P C -0.407 176.893 177.300 -0.000 0.000 1.223 463 P CA -0.730 62.370 63.100 -0.000 0.000 0.785 463 P CB 0.781 32.481 31.700 -0.000 0.000 0.923 464 L N 2.313 123.536 121.223 -0.000 0.000 2.350 464 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 464 L C -0.347 176.523 176.870 -0.000 0.000 1.099 464 L CA -0.321 54.519 54.840 -0.000 0.000 0.808 464 L CB 0.678 42.737 42.059 -0.000 0.000 1.149 464 L HN 0.479 8.709 8.230 -0.000 0.000 0.442 465 C N 6.257 125.557 119.300 -0.000 0.000 2.369 465 C HA 0.536 4.996 4.460 -0.000 0.000 0.358 465 C C 0.438 175.428 174.990 -0.000 0.000 1.274 465 C CA -0.918 58.100 59.018 -0.000 0.000 1.935 465 C CB -0.657 27.083 27.740 -0.000 0.000 2.431 465 C HN 0.684 8.914 8.230 -0.000 0.000 0.545 466 I N 0.000 120.570 120.570 -0.000 0.000 2.984 466 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 466 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 466 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 466 I HN 0.000 8.210 8.210 -0.000 0.000 0.494