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 1pjn_1_A DATA FIRST_RESID 535 DATA SEQUENCE RKKRKTEEES PLKDKAKKSK G 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 535 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 535 R C 0.000 176.300 176.300 -0.000 0.000 0.893 535 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 535 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 536 K N 0.933 121.333 120.400 -0.000 0.000 2.002 536 K HA 0.018 4.338 4.320 -0.000 0.000 0.209 536 K C 0.395 176.995 176.600 -0.000 0.000 1.048 536 K CA 1.229 57.516 56.287 -0.000 0.000 0.930 536 K CB 0.043 32.543 32.500 -0.000 0.000 0.714 536 K HN 0.510 8.760 8.250 -0.000 0.000 0.438 537 K N 2.177 122.577 120.400 -0.000 0.000 2.448 537 K HA -0.004 4.316 4.320 -0.000 0.000 0.278 537 K C 0.140 176.740 176.600 -0.000 0.000 1.009 537 K CA 0.404 56.691 56.287 -0.000 0.000 0.995 537 K CB 0.285 32.785 32.500 -0.000 0.000 0.917 537 K HN 0.093 8.343 8.250 -0.000 0.000 0.481 538 R N 2.818 123.318 120.500 -0.000 0.000 2.275 538 R HA 0.175 4.515 4.340 -0.000 0.000 0.326 538 R C 0.220 176.520 176.300 -0.000 0.000 0.973 538 R CA -0.829 55.271 56.100 -0.000 0.000 0.854 538 R CB 1.130 31.430 30.300 -0.000 0.000 1.156 538 R HN 0.297 8.567 8.270 -0.000 0.000 0.487 539 K N 1.295 121.695 120.400 -0.000 0.000 2.159 539 K HA 0.025 4.345 4.320 -0.000 0.000 0.242 539 K C 0.730 177.330 176.600 -0.000 0.000 1.043 539 K CA 0.221 56.508 56.287 -0.000 0.000 0.856 539 K CB 0.279 32.779 32.500 -0.000 0.000 1.072 539 K HN 0.618 8.868 8.250 -0.000 0.000 0.514 540 T N -0.743 113.811 114.554 -0.000 0.000 2.900 540 T HA 0.150 4.500 4.350 -0.000 0.000 0.307 540 T C 0.436 175.136 174.700 -0.000 0.000 1.065 540 T CA -0.386 61.714 62.100 -0.000 0.000 1.105 540 T CB 0.738 69.606 68.868 -0.000 0.000 0.979 540 T HN 0.304 8.544 8.240 -0.000 0.000 0.544 541 E N 0.321 120.521 120.200 -0.000 0.000 3.317 541 E HA 0.293 4.643 4.350 -0.000 0.000 0.304 541 E C 1.404 178.004 176.600 -0.000 0.000 0.561 541 E CA -0.754 55.646 56.400 -0.000 0.000 2.041 541 E CB -0.300 29.400 29.700 -0.000 0.000 2.037 541 E HN 0.826 9.186 8.360 -0.000 0.000 0.428 542 E N 0.870 121.070 120.200 -0.000 0.000 2.444 542 E HA -0.216 4.134 4.350 -0.000 0.000 0.205 542 E C -0.517 176.083 176.600 -0.000 0.000 1.054 542 E CA 0.930 57.330 56.400 -0.000 0.000 0.873 542 E CB -0.450 29.250 29.700 -0.000 0.000 0.793 542 E HN 0.505 8.865 8.360 -0.000 0.000 0.549 543 E N 0.080 120.280 120.200 -0.000 0.000 2.222 543 E HA -0.234 4.116 4.350 -0.000 0.000 0.189 543 E C 0.376 176.976 176.600 -0.000 0.000 1.415 543 E CA 0.844 57.244 56.400 -0.000 0.000 0.689 543 E CB -2.613 27.087 29.700 -0.000 0.000 1.107 543 E HN 0.170 8.530 8.360 -0.000 0.000 0.350 544 S N -0.158 115.542 115.700 -0.000 0.000 2.602 544 S HA 0.402 4.872 4.470 -0.000 0.000 0.246 544 S C -1.423 173.177 174.600 -0.000 0.000 1.009 544 S CA 0.029 58.229 58.200 -0.000 0.000 1.052 544 S CB 0.216 63.416 63.200 -0.000 0.000 0.778 544 S HN 0.553 8.863 8.310 -0.000 0.000 0.455 545 P HA 0.182 4.602 4.420 -0.000 0.000 0.253 545 P C 0.794 178.094 177.300 -0.000 0.000 1.281 545 P CA 0.117 63.218 63.100 -0.000 0.000 0.792 545 P CB 0.025 31.725 31.700 -0.000 0.000 1.193 546 L N -3.444 117.779 121.223 -0.000 0.000 6.637 546 L HA -0.293 4.047 4.340 -0.000 0.000 0.053 546 L C -0.350 176.520 176.870 -0.000 0.000 2.335 546 L CA 1.208 56.048 54.840 -0.000 0.000 1.479 546 L CB -0.970 41.089 42.059 -0.000 0.000 2.924 546 L HN 0.001 8.231 8.230 -0.000 0.000 1.102 547 K N 0.034 120.434 120.400 -0.000 0.000 2.592 547 K HA 0.314 4.634 4.320 -0.000 0.000 0.259 547 K C -1.404 175.196 176.600 -0.000 0.000 0.937 547 K CA -0.511 55.776 56.287 -0.000 0.000 0.874 547 K CB 1.227 33.727 32.500 -0.000 0.000 1.339 547 K HN 0.387 8.637 8.250 -0.000 0.000 0.425 548 D N 2.077 122.477 120.400 -0.000 0.000 2.515 548 D HA 0.086 4.726 4.640 -0.000 0.000 0.230 548 D C -0.307 175.993 176.300 -0.000 0.000 1.181 548 D CA 0.855 54.855 54.000 -0.000 0.000 0.875 548 D CB 0.510 41.310 40.800 -0.000 0.000 1.213 548 D HN 0.584 8.954 8.370 -0.000 0.000 0.478 549 K N 1.193 121.593 120.400 -0.000 0.000 2.484 549 K HA 0.349 4.669 4.320 -0.000 0.000 0.280 549 K C 1.101 177.701 176.600 -0.000 0.000 1.013 549 K CA 0.546 56.833 56.287 -0.000 0.000 1.029 549 K CB 0.009 32.509 32.500 -0.000 0.000 0.902 549 K HN 0.528 8.778 8.250 -0.000 0.000 0.481 550 A N 2.690 125.510 122.820 -0.000 0.000 1.969 550 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 550 A C 0.905 178.489 177.584 -0.000 0.000 1.169 550 A CA 1.459 53.496 52.037 -0.000 0.000 0.635 550 A CB 0.041 19.041 19.000 -0.000 0.000 0.810 550 A HN 0.768 8.918 8.150 -0.000 0.000 0.445 551 K N -0.914 119.486 120.400 -0.000 0.000 2.443 551 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 551 K C -1.326 175.274 176.600 -0.000 0.000 0.972 551 K CA -0.645 55.642 56.287 -0.000 0.000 0.833 551 K CB 2.113 34.613 32.500 -0.000 0.000 1.317 551 K HN 0.045 8.295 8.250 -0.000 0.000 0.441 552 K N 0.761 121.161 120.400 -0.000 0.000 2.482 552 K HA 0.274 4.594 4.320 -0.000 0.000 0.251 552 K C -1.196 175.404 176.600 -0.000 0.000 0.936 552 K CA -0.585 55.702 56.287 -0.000 0.000 0.791 552 K CB 2.276 34.776 32.500 -0.000 0.000 1.213 552 K HN 0.436 8.686 8.250 -0.000 0.000 0.428 553 S N 1.925 117.625 115.700 -0.000 0.000 2.525 553 S HA 0.174 4.644 4.470 -0.000 0.000 0.278 553 S C -0.513 174.087 174.600 -0.000 0.000 1.234 553 S CA -0.656 57.544 58.200 -0.000 0.000 1.058 553 S CB 0.584 63.784 63.200 -0.000 0.000 0.983 553 S HN 0.519 8.829 8.310 -0.000 0.000 0.495 554 K N 4.078 124.478 120.400 -0.000 0.000 2.219 554 K HA 0.363 4.683 4.320 -0.000 0.000 0.280 554 K C 0.696 177.296 176.600 -0.000 0.000 1.104 554 K CA -0.467 55.820 56.287 -0.000 0.000 0.925 554 K CB -0.232 32.268 32.500 -0.000 0.000 1.261 554 K HN 0.747 8.997 8.250 -0.000 0.000 0.445 555 G N 0.000 108.800 108.800 -0.000 0.000 5.446 555 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 555 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 555 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 555 G HN 0.000 8.290 8.290 -0.000 0.000 0.925