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 2arr_1_P DATA FIRST_RESID 345 DATA SEQUENCE TEAAAGMGGV MTGR 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 345 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 345 T C 0.000 174.700 174.700 -0.000 0.000 1.109 345 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 345 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 346 E N 1.617 121.817 120.200 -0.000 0.000 2.158 346 E HA 0.743 5.093 4.350 -0.000 0.000 0.271 346 E C -0.921 175.679 176.600 -0.000 0.000 0.911 346 E CA -0.688 55.712 56.400 -0.000 0.000 0.767 346 E CB 1.052 30.752 29.700 -0.000 0.000 1.120 346 E HN 0.809 9.169 8.360 -0.000 0.000 0.405 347 A N 2.831 125.651 122.820 -0.000 0.000 2.515 347 A HA 0.916 5.236 4.320 -0.000 0.000 0.298 347 A C -1.430 176.154 177.584 -0.000 0.000 1.059 347 A CA -0.122 51.915 52.037 -0.000 0.000 0.698 347 A CB 1.878 20.878 19.000 -0.000 0.000 1.289 347 A HN 0.690 8.840 8.150 -0.000 0.000 0.404 348 A N -0.181 122.639 122.820 -0.000 0.000 2.610 348 A HA 1.047 5.367 4.320 -0.000 0.000 0.291 348 A C -0.599 176.985 177.584 -0.000 0.000 1.086 348 A CA -0.008 52.029 52.037 -0.000 0.000 0.677 348 A CB 1.114 20.114 19.000 -0.000 0.000 1.278 348 A HN 2.719 10.870 8.150 -0.000 0.000 0.414 349 A N -0.623 122.197 122.820 -0.000 0.000 2.612 349 A HA 0.907 5.227 4.320 -0.000 0.000 0.293 349 A C -0.293 177.291 177.584 -0.000 0.000 1.075 349 A CA -0.005 52.032 52.037 -0.000 0.000 0.680 349 A CB 1.250 20.250 19.000 -0.000 0.000 1.279 349 A HN 2.396 10.546 8.150 -0.000 0.000 0.411 350 G N -0.467 108.333 108.800 -0.000 0.000 2.563 350 G HA2 0.711 4.671 3.960 -0.000 0.000 0.302 350 G HA3 0.711 4.671 3.960 -0.000 0.000 0.302 350 G C -1.192 173.708 174.900 -0.000 0.000 1.301 350 G CA -0.497 44.603 45.100 -0.000 0.000 0.965 350 G HN 1.233 9.523 8.290 -0.000 0.000 0.480 351 M N 1.373 120.973 119.600 -0.000 0.000 2.326 351 M HA 0.730 5.210 4.480 -0.000 0.000 0.292 351 M C -0.503 175.797 176.300 -0.000 0.000 1.081 351 M CA -0.538 54.763 55.300 -0.000 0.000 0.919 351 M CB 2.248 34.848 32.600 -0.000 0.000 1.634 351 M HN 0.835 9.125 8.290 -0.000 0.000 0.451 352 G N 2.264 111.064 108.800 -0.000 0.000 2.723 352 G HA2 0.646 4.606 3.960 -0.000 0.000 0.295 352 G HA3 0.646 4.606 3.960 -0.000 0.000 0.295 352 G C -1.030 173.870 174.900 -0.000 0.000 1.464 352 G CA -0.599 44.502 45.100 -0.000 0.000 1.012 352 G HN 1.002 9.292 8.290 -0.000 0.000 0.522 353 G N 0.330 109.130 108.800 -0.000 0.000 2.368 353 G HA2 0.516 4.476 3.960 -0.000 0.000 0.320 353 G HA3 0.516 4.476 3.960 -0.000 0.000 0.320 353 G C -0.580 174.320 174.900 -0.000 0.000 1.158 353 G CA -0.428 44.672 45.100 -0.000 0.000 0.912 353 G HN 0.735 9.025 8.290 -0.000 0.000 0.456 354 V N 4.690 124.604 119.914 -0.000 0.000 2.350 354 V HA 0.343 4.463 4.120 -0.000 0.000 0.276 354 V C -0.043 176.051 176.094 -0.000 0.000 1.028 354 V CA -0.751 61.549 62.300 -0.000 0.000 0.860 354 V CB 1.174 32.997 31.823 -0.000 0.000 0.990 354 V HN 0.633 8.823 8.190 -0.000 0.000 0.453 355 M N 3.928 123.528 119.600 -0.000 0.000 2.209 355 M HA 0.486 4.966 4.480 -0.000 0.000 0.355 355 M C -0.032 176.268 176.300 -0.000 0.000 1.171 355 M CA 0.018 55.318 55.300 -0.000 0.000 1.069 355 M CB 1.128 33.728 32.600 -0.000 0.000 1.622 355 M HN 0.535 8.825 8.290 -0.000 0.000 0.459 356 T N 1.443 115.997 114.554 -0.000 0.000 2.863 356 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 356 T C 0.373 175.073 174.700 -0.000 0.000 1.009 356 T CA -0.692 61.407 62.100 -0.000 0.000 0.989 356 T CB 2.010 70.878 68.868 -0.000 0.000 1.004 356 T HN 0.840 9.080 8.240 -0.000 0.000 0.455 357 G N 1.745 110.545 108.800 -0.000 0.000 2.467 357 G HA2 0.581 4.541 3.960 -0.000 0.000 0.257 357 G HA3 0.581 4.541 3.960 -0.000 0.000 0.257 357 G C -0.145 174.755 174.900 -0.000 0.000 1.227 357 G CA -0.568 44.532 45.100 -0.000 0.000 0.835 357 G HN 0.857 9.147 8.290 -0.000 0.000 0.556 358 R N 0.000 120.500 120.500 -0.000 0.000 2.786 358 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 358 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 358 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 358 R HN 0.000 8.270 8.270 -0.000 0.000 0.535