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 2z3f_1_O DATA FIRST_RESID 503 DATA SEQUENCE KRIAPTPVYP 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 503 K HA 0.000 nan 4.320 nan 0.000 0.191 503 K C 0.000 176.598 176.600 -0.003 0.000 0.988 503 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 503 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 504 R N 3.620 124.118 120.500 -0.003 0.000 2.634 504 R HA 0.551 4.891 4.340 -0.000 0.000 0.263 504 R C -1.555 174.743 176.300 -0.004 0.000 1.060 504 R CA -0.556 55.542 56.100 -0.003 0.000 0.898 504 R CB 1.196 31.494 30.300 -0.003 0.000 1.253 504 R HN 0.625 8.895 8.270 -0.000 0.000 0.461 505 I N -0.660 119.907 120.570 -0.005 0.000 3.181 505 I HA 0.835 5.005 4.170 -0.000 0.000 0.311 505 I C -1.388 174.725 176.117 -0.007 0.000 1.287 505 I CA -1.068 60.228 61.300 -0.006 0.000 0.958 505 I CB 2.244 40.239 38.000 -0.007 0.000 1.294 505 I HN 0.619 8.829 8.210 -0.000 0.000 0.467 506 A N 2.029 124.845 122.820 -0.007 0.000 2.325 506 A HA 0.969 5.289 4.320 -0.000 0.000 0.333 506 A C -2.549 175.026 177.584 -0.014 0.000 1.155 506 A CA -1.342 50.690 52.037 -0.009 0.000 0.814 506 A CB 0.244 19.240 19.000 -0.006 0.000 1.206 506 A HN 0.715 8.865 8.150 -0.000 0.000 0.482 507 P HA 0.419 4.839 4.420 -0.000 0.000 0.286 507 P C -0.649 176.628 177.300 -0.038 0.000 1.261 507 P CA -0.176 62.906 63.100 -0.029 0.000 0.821 507 P CB 1.026 32.708 31.700 -0.031 0.000 1.013 508 T N 3.943 118.468 114.554 -0.049 0.000 2.737 508 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 508 T C -1.884 172.742 174.700 -0.124 0.000 0.922 508 T CA -0.465 61.593 62.100 -0.069 0.000 1.079 508 T CB -0.365 68.467 68.868 -0.060 0.000 0.892 508 T HN 0.383 8.623 8.240 -0.000 0.000 0.514 509 P HA 0.415 4.835 4.420 -0.000 0.000 0.272 509 P C -1.112 175.858 177.300 -0.550 0.000 1.230 509 P CA -0.560 62.338 63.100 -0.338 0.000 0.788 509 P CB 0.579 32.075 31.700 -0.340 0.000 0.949 510 V N 2.277 121.822 119.914 -0.614 0.000 2.482 510 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 510 V C -1.027 174.819 176.094 -0.414 0.000 1.026 510 V CA -0.446 61.587 62.300 -0.445 0.000 0.856 510 V CB 0.699 32.404 31.823 -0.195 0.000 1.001 510 V HN 0.453 8.643 8.190 -0.000 0.000 0.424 511 Y N 3.773 124.073 120.300 -0.000 0.000 2.549 511 Y HA 0.750 5.300 4.550 -0.000 0.000 0.339 511 Y C -1.279 174.621 175.900 -0.000 0.000 1.053 511 Y CA -2.120 55.980 58.100 -0.000 0.000 1.105 511 Y CB 0.665 39.125 38.460 -0.000 0.000 1.258 511 Y HN 0.526 8.806 8.280 -0.000 0.000 0.478 512 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 512 P CA 0.000 63.195 63.100 0.158 0.000 0.800 512 P CB 0.000 31.746 31.700 0.076 0.000 0.726