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_L DATA FIRST_RESID 504 DATA SEQUENCE RIAPTPVYP 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 504 R HA 0.000 nan 4.340 nan 0.000 0.208 504 R C 0.000 176.298 176.300 -0.003 0.000 0.893 504 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 504 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 505 I N 0.377 120.945 120.570 -0.004 0.000 3.195 505 I HA 0.846 5.016 4.170 0.000 0.000 0.313 505 I C -1.558 174.556 176.117 -0.005 0.000 1.237 505 I CA -0.870 60.427 61.300 -0.004 0.000 0.963 505 I CB 1.716 39.713 38.000 -0.005 0.000 1.278 505 I HN 0.745 nan 8.210 nan 0.000 0.460 506 A N 4.075 126.893 122.820 -0.005 0.000 2.305 506 A HA 0.849 5.169 4.320 0.000 0.000 0.322 506 A C -2.365 175.213 177.584 -0.010 0.000 1.187 506 A CA -1.154 50.880 52.037 -0.005 0.000 0.825 506 A CB -0.197 18.802 19.000 -0.002 0.000 1.164 506 A HN 0.711 nan 8.150 nan 0.000 0.498 507 P HA 0.245 nan 4.420 nan 0.000 0.275 507 P C -0.457 176.825 177.300 -0.029 0.000 1.228 507 P CA 0.026 63.112 63.100 -0.023 0.000 0.786 507 P CB 0.591 32.275 31.700 -0.026 0.000 0.927 508 T N 4.597 119.128 114.554 -0.039 0.000 2.761 508 T HA 0.303 4.653 4.350 0.000 0.000 0.296 508 T C -1.615 173.030 174.700 -0.092 0.000 0.934 508 T CA -0.620 61.451 62.100 -0.049 0.000 1.091 508 T CB -0.043 68.798 68.868 -0.044 0.000 0.896 508 T HN 0.441 nan 8.240 nan 0.000 0.515 509 P HA 0.519 nan 4.420 nan 0.000 0.277 509 P C -1.274 175.732 177.300 -0.491 0.000 1.240 509 P CA -0.500 62.448 63.100 -0.252 0.000 0.798 509 P CB 0.842 32.447 31.700 -0.157 0.000 0.979 510 V N 2.006 121.482 119.914 -0.729 0.000 2.733 510 V HA 0.402 4.522 4.120 0.000 0.000 0.306 510 V C -0.795 174.867 176.094 -0.720 0.000 1.084 510 V CA -0.485 61.429 62.300 -0.643 0.000 0.905 510 V CB 1.433 33.096 31.823 -0.268 0.000 1.010 510 V HN 0.559 nan 8.190 nan 0.000 0.424 511 Y N 2.558 122.858 120.300 -0.000 0.000 2.790 511 Y HA 0.795 5.345 4.550 -0.000 0.000 0.323 511 Y C -1.456 174.444 175.900 -0.000 0.000 1.230 511 Y CA -2.069 56.031 58.100 -0.000 0.000 1.121 511 Y CB 0.071 38.531 38.460 -0.000 0.000 1.328 511 Y HN 0.532 nan 8.280 nan 0.000 0.514 512 P HA 0.000 nan 4.420 nan 0.000 0.216 512 P CA 0.000 63.197 63.100 0.162 0.000 0.800 512 P CB 0.000 31.746 31.700 0.077 0.000 0.726