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 2kxc_1_B DATA FIRST_RESID 526 DATA SEQUENCE HIPPAPNWPA PTPPVQN 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 526 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 526 H C 0.000 175.321 175.328 -0.012 0.000 0.993 526 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 526 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 527 I N 4.946 125.578 120.570 0.104 0.000 2.618 527 I HA 0.012 4.199 4.170 0.028 0.000 0.284 527 I C -1.030 175.109 176.117 0.037 0.000 1.146 527 I CA -1.309 60.018 61.300 0.045 0.000 1.425 527 I CB 0.039 38.054 38.000 0.024 0.000 1.383 527 I HN -0.004 8.278 8.210 0.120 0.000 0.562 528 P HA 0.161 4.587 4.420 0.010 0.000 0.272 528 P C -2.350 174.939 177.300 -0.018 0.000 1.230 528 P CA -1.291 61.811 63.100 0.002 0.000 0.788 528 P CB -0.363 31.335 31.700 -0.002 0.000 0.949 529 P HA -0.022 4.374 4.420 -0.040 0.000 0.268 529 P C -0.784 176.472 177.300 -0.073 0.000 1.205 529 P CA -0.208 62.866 63.100 -0.043 0.000 0.771 529 P CB 0.447 32.125 31.700 -0.036 0.000 0.858 530 A N 3.505 126.269 122.820 -0.094 0.000 2.366 530 A HA 0.164 4.385 4.320 -0.165 0.000 0.249 530 A C -0.778 176.674 177.584 -0.221 0.000 1.084 530 A CA -1.251 50.693 52.037 -0.155 0.000 0.794 530 A CB -0.412 18.504 19.000 -0.139 0.000 1.034 530 A HN 0.151 8.255 8.150 -0.076 0.000 0.491 531 P HA 0.037 4.207 4.420 -0.416 0.000 0.274 531 P C -1.298 175.754 177.300 -0.413 0.000 1.260 531 P CA -0.803 61.917 63.100 -0.634 0.000 0.793 531 P CB 1.040 31.789 31.700 -1.585 0.000 1.048 532 N N -2.456 116.127 118.700 -0.196 0.000 2.398 532 N HA 0.003 4.749 4.740 0.011 0.000 0.188 532 N C -0.526 175.108 175.510 0.207 0.000 1.122 532 N CA 0.307 53.411 53.050 0.089 0.000 0.866 532 N CB 0.427 39.054 38.487 0.232 0.000 0.970 532 N HN 0.147 8.425 8.380 -0.171 0.000 0.462 533 W N -1.631 119.670 121.300 0.001 0.000 3.033 533 W HA 0.454 5.115 4.660 0.001 0.000 0.336 533 W C -2.780 173.740 176.519 0.001 0.000 1.173 533 W CA -2.638 54.708 57.345 0.001 0.000 1.185 533 W CB -0.442 29.018 29.460 0.001 0.000 1.425 533 W HN -0.682 7.107 8.180 -0.509 0.085 0.536 534 P HA 0.060 4.453 4.420 -0.045 0.000 0.274 534 P C -1.184 176.160 177.300 0.074 0.000 1.231 534 P CA -0.582 62.542 63.100 0.039 0.000 0.790 534 P CB 0.893 32.633 31.700 0.067 0.000 0.951 535 A N 2.279 125.103 122.820 0.006 0.000 2.462 535 A HA 0.110 4.455 4.320 0.041 0.000 0.243 535 A C -0.756 176.876 177.584 0.080 0.000 1.076 535 A CA -0.945 51.111 52.037 0.032 0.000 0.773 535 A CB -0.783 18.210 19.000 -0.012 0.000 1.010 535 A HN 0.047 8.181 8.150 -0.026 0.000 0.493 536 P HA 0.187 4.658 4.420 0.085 0.000 0.277 536 P C -1.458 175.873 177.300 0.051 0.000 1.276 536 P CA -0.390 62.760 63.100 0.084 0.000 0.788 536 P CB 0.682 32.438 31.700 0.094 0.000 1.114 537 T N -2.864 111.715 114.554 0.041 0.000 2.906 537 T HA 0.335 4.700 4.350 0.026 0.000 0.295 537 T C -1.992 172.722 174.700 0.024 0.000 1.061 537 T CA -2.771 59.346 62.100 0.028 0.000 1.000 537 T CB 0.334 69.216 68.868 0.024 0.000 1.103 537 T HN -0.308 7.957 8.240 0.043 0.000 0.486 538 P HA 0.245 4.675 4.420 0.017 0.000 0.272 538 P C -1.981 175.327 177.300 0.014 0.000 1.240 538 P CA -0.790 62.319 63.100 0.015 0.000 0.791 538 P CB -0.586 31.121 31.700 0.013 0.000 0.978 539 P HA 0.108 4.534 4.420 0.010 0.000 0.269 539 P C -1.456 175.849 177.300 0.008 0.000 1.215 539 P CA -0.169 62.937 63.100 0.010 0.000 0.780 539 P CB 0.799 32.504 31.700 0.008 0.000 0.898 540 V N 2.707 122.625 119.914 0.008 0.000 2.320 540 V HA 0.136 4.260 4.120 0.007 0.000 0.265 540 V C -0.529 175.568 176.094 0.005 0.000 1.048 540 V CA 0.300 62.604 62.300 0.007 0.000 0.865 540 V CB -0.255 31.572 31.823 0.007 0.000 1.043 540 V HN 0.178 8.372 8.190 0.008 0.000 0.474 541 Q N 5.312 125.116 119.800 0.005 0.000 2.456 541 Q HA 0.202 4.544 4.340 0.004 0.000 0.283 541 Q C -1.011 174.991 176.000 0.004 0.000 1.084 541 Q CA -1.004 54.802 55.803 0.004 0.000 0.801 541 Q CB 2.611 31.352 28.738 0.004 0.000 1.434 541 Q HN 0.484 8.758 8.270 0.005 0.000 0.419 542 N N 0.000 118.702 118.700 0.003 0.000 0.000 542 N HA 0.000 4.742 4.740 0.003 0.000 0.000 542 N CA 0.000 53.052 53.050 0.003 0.000 0.000 542 N CB 0.000 38.489 38.487 0.003 0.000 0.000 542 N HN 0.000 8.382 8.380 0.003 0.000 0.000