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 2rqw_1_B DATA FIRST_RESID 463 DATA SEQUENCE SSSANGKFIP SRPAPKPPSS ASAS 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 463 S HA 0.000 4.470 4.470 0.001 0.000 0.327 463 S C 0.000 174.600 174.600 -0.000 0.000 1.055 463 S CA 0.000 58.200 58.200 0.000 0.000 1.107 463 S CB 0.000 63.200 63.200 0.000 0.000 0.593 464 S N 0.984 116.684 115.700 0.000 0.000 2.536 464 S HA 0.413 4.882 4.470 -0.001 0.000 0.298 464 S C -0.709 173.890 174.600 -0.001 0.000 1.083 464 S CA -0.223 57.976 58.200 -0.001 0.000 0.995 464 S CB 1.230 64.429 63.200 -0.001 0.000 1.058 464 S HN -0.486 7.825 8.310 0.001 0.000 0.488 465 S N 2.246 117.945 115.700 -0.002 0.000 2.694 465 S HA 0.661 5.131 4.470 -0.001 0.000 0.278 465 S C -1.766 172.832 174.600 -0.003 0.000 1.152 465 S CA -0.774 57.424 58.200 -0.002 0.000 1.010 465 S CB 0.823 64.021 63.200 -0.004 0.000 1.104 465 S HN 0.407 8.715 8.310 -0.003 0.000 0.547 466 A N 0.462 123.280 122.820 -0.004 0.000 2.356 466 A HA 0.238 4.554 4.320 -0.007 0.000 0.323 466 A C -0.871 176.704 177.584 -0.015 0.000 1.119 466 A CA -0.455 51.578 52.037 -0.007 0.000 0.790 466 A CB 1.400 20.400 19.000 -0.000 0.000 1.273 466 A HN 0.145 8.294 8.150 -0.003 0.000 0.452 467 N N 1.774 120.459 118.700 -0.024 0.000 2.516 467 N HA -0.016 4.705 4.740 -0.031 0.000 0.197 467 N C 0.712 176.185 175.510 -0.061 0.000 1.064 467 N CA 0.177 53.204 53.050 -0.038 0.000 0.866 467 N CB 0.742 39.205 38.487 -0.039 0.000 1.255 467 N HN 0.505 8.871 8.380 -0.024 0.000 0.447 468 G N 0.085 108.844 108.800 -0.069 0.000 2.636 468 G HA2 -0.049 3.800 3.960 -0.184 0.000 0.246 468 G HA3 -0.049 3.845 3.960 -0.109 0.000 0.246 468 G C 0.002 174.845 174.900 -0.095 0.000 1.216 468 G CA -0.337 44.690 45.100 -0.122 0.000 0.854 468 G HN -0.300 7.960 8.290 -0.049 0.000 0.572 469 K N 0.012 120.307 120.400 -0.175 0.000 2.367 469 K HA 0.078 4.413 4.320 0.024 0.000 0.195 469 K C -0.054 176.714 176.600 0.280 0.000 1.060 469 K CA 0.389 56.673 56.287 -0.006 0.000 1.022 469 K CB 0.796 33.275 32.500 -0.036 0.000 0.894 469 K HN 0.258 8.259 8.250 -0.414 0.000 0.540 470 F N -0.072 119.878 119.950 -0.000 0.000 2.660 470 F HA 0.135 4.662 4.527 -0.000 0.000 0.302 470 F C -0.128 175.672 175.800 -0.000 0.000 1.103 470 F CA -1.819 56.181 58.000 -0.000 0.000 1.340 470 F CB -0.585 38.415 39.000 -0.000 0.000 1.048 470 F HN -0.453 7.803 8.300 -0.073 0.000 0.551 471 I N 2.285 122.951 120.570 0.161 0.000 2.634 471 I HA -0.031 4.191 4.170 0.087 0.000 0.284 471 I C -1.256 174.905 176.117 0.073 0.000 1.124 471 I CA -1.549 59.804 61.300 0.089 0.000 1.417 471 I CB -0.211 37.817 38.000 0.047 0.000 1.396 471 I HN -0.336 7.872 8.210 0.130 0.080 0.571 472 P HA 0.163 4.605 4.420 0.037 0.000 0.274 472 P C -1.069 176.247 177.300 0.028 0.000 1.237 472 P CA -0.448 62.674 63.100 0.036 0.000 0.793 472 P CB 0.919 32.636 31.700 0.028 0.000 0.977 473 S N 1.296 117.010 115.700 0.022 0.000 2.452 473 S HA 0.000 4.482 4.470 0.019 0.000 0.225 473 S C 0.275 174.882 174.600 0.013 0.000 1.057 473 S CA 0.984 59.195 58.200 0.017 0.000 0.949 473 S CB 0.321 63.531 63.200 0.016 0.000 0.836 473 S HN 0.129 8.451 8.310 0.020 0.000 0.518 474 R N 2.244 122.750 120.500 0.011 0.000 2.553 474 R HA 0.346 4.691 4.340 0.008 0.000 0.263 474 R C -1.889 174.416 176.300 0.009 0.000 1.066 474 R CA -1.890 54.215 56.100 0.008 0.000 1.135 474 R CB -0.776 29.528 30.300 0.006 0.000 1.148 474 R HN -0.216 8.061 8.270 0.011 0.000 0.558 475 P HA 0.024 4.449 4.420 0.008 0.000 0.302 475 P C -0.941 176.363 177.300 0.006 0.000 1.301 475 P CA -0.676 62.428 63.100 0.007 0.000 0.745 475 P CB 0.273 31.977 31.700 0.006 0.000 1.331 476 A N 0.341 123.165 122.820 0.006 0.000 2.488 476 A HA 0.053 4.376 4.320 0.005 0.000 0.249 476 A C -0.982 176.604 177.584 0.004 0.000 1.083 476 A CA -0.996 51.044 52.037 0.005 0.000 0.768 476 A CB -0.442 18.560 19.000 0.005 0.000 1.017 476 A HN 0.131 8.285 8.150 0.006 0.000 0.496 477 P HA 0.160 4.581 4.420 0.002 0.000 0.312 477 P C -1.513 175.788 177.300 0.001 0.000 1.307 477 P CA -0.749 62.352 63.100 0.002 0.000 0.738 477 P CB 0.654 32.354 31.700 0.001 0.000 1.422 478 K N -1.259 119.141 120.400 0.001 0.000 2.626 478 K HA 0.311 4.631 4.320 0.001 0.000 0.223 478 K C -2.198 174.402 176.600 -0.000 0.000 0.992 478 K CA -1.286 55.001 56.287 0.000 0.000 1.024 478 K CB 0.117 32.617 32.500 0.000 0.000 1.225 478 K HN 0.332 8.582 8.250 0.000 0.000 0.498 479 P HA 0.392 4.811 4.420 -0.001 0.000 0.274 479 P C -2.297 175.002 177.300 -0.001 0.000 1.231 479 P CA -1.562 61.538 63.100 -0.001 0.000 0.790 479 P CB -0.343 31.357 31.700 -0.001 0.000 0.951 480 P HA 0.018 4.437 4.420 -0.001 0.000 0.275 480 P C -0.888 176.411 177.300 -0.001 0.000 1.266 480 P CA -0.527 62.573 63.100 -0.001 0.000 0.793 480 P CB 0.714 32.413 31.700 -0.001 0.000 1.074 481 S N -2.062 113.637 115.700 -0.001 0.000 3.614 481 S HA -0.222 4.248 4.470 -0.000 0.000 0.360 481 S C -0.604 173.996 174.600 -0.000 0.000 1.023 481 S CA 0.423 58.623 58.200 -0.000 0.000 1.114 481 S CB -0.516 62.684 63.200 -0.001 0.000 0.907 481 S HN 0.262 8.572 8.310 -0.001 0.000 0.470 482 S N 0.066 115.766 115.700 -0.000 0.000 2.767 482 S HA 0.099 4.569 4.470 0.000 0.000 0.300 482 S C -0.204 174.396 174.600 0.000 0.000 1.123 482 S CA -0.587 57.613 58.200 0.000 0.000 0.992 482 S CB 1.939 65.139 63.200 0.000 0.000 1.138 482 S HN -0.422 7.890 8.310 -0.000 -0.002 0.550 483 A N 0.813 123.633 122.820 0.001 0.000 3.219 483 A HA 0.277 4.597 4.320 0.000 0.000 0.314 483 A C -1.197 176.388 177.584 0.001 0.000 1.081 483 A CA -0.290 51.748 52.037 0.001 0.000 0.995 483 A CB -0.418 18.582 19.000 0.001 0.000 1.067 483 A HN 0.222 8.372 8.150 0.001 0.000 0.533 484 S N 0.238 115.938 115.700 0.001 0.000 2.547 484 S HA 0.181 4.652 4.470 0.001 0.000 0.281 484 S C -0.979 173.621 174.600 0.001 0.000 1.118 484 S CA 0.167 58.368 58.200 0.001 0.000 0.947 484 S CB 1.515 64.716 63.200 0.001 0.000 1.053 484 S HN -0.279 7.984 8.310 0.001 0.047 0.482 485 A N 4.688 127.508 122.820 0.001 0.000 2.306 485 A HA 0.441 4.761 4.320 0.001 0.000 0.330 485 A C -0.757 176.827 177.584 0.001 0.000 1.146 485 A CA -0.536 51.502 52.037 0.001 0.000 0.827 485 A CB 0.599 19.599 19.000 0.001 0.000 1.178 485 A HN 0.177 8.327 8.150 0.001 0.000 0.490 486 S N 0.000 115.700 115.700 0.001 0.000 2.498 486 S HA 0.000 4.470 4.470 0.001 0.000 0.327 486 S CA 0.000 58.200 58.200 0.001 0.000 1.107 486 S CB 0.000 63.200 63.200 0.001 0.000 0.593 486 S HN 0.000 8.310 8.310 0.001 0.000 0.517