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_M 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 0.000 176.601 176.600 0.002 0.000 0.988 503 K CA 0.000 56.288 56.287 0.001 0.000 0.838 503 K CB 0.000 32.501 32.500 0.001 0.000 1.064 504 R N 4.165 124.666 120.500 0.002 0.000 2.536 504 R HA 0.509 4.849 4.340 -0.000 0.000 0.269 504 R C -1.568 174.734 176.300 0.002 0.000 1.113 504 R CA -0.646 55.455 56.100 0.002 0.000 0.948 504 R CB 0.976 31.277 30.300 0.002 0.000 1.237 504 R HN 0.637 nan 8.270 nan 0.000 0.441 505 I N 0.603 121.174 120.570 0.002 0.000 2.865 505 I HA 0.838 5.008 4.170 -0.000 0.000 0.302 505 I C -0.762 175.357 176.117 0.003 0.000 1.140 505 I CA -1.163 60.139 61.300 0.003 0.000 1.021 505 I CB 2.424 40.426 38.000 0.003 0.000 1.233 505 I HN 0.695 nan 8.210 nan 0.000 0.427 506 A N 4.370 127.192 122.820 0.003 0.000 2.340 506 A HA 0.758 5.078 4.320 -0.000 0.000 0.268 506 A C -2.278 175.308 177.584 0.005 0.000 1.100 506 A CA -1.167 50.872 52.037 0.003 0.000 0.803 506 A CB -0.464 18.537 19.000 0.003 0.000 1.043 506 A HN 0.706 nan 8.150 nan 0.000 0.488 507 P HA 0.295 nan 4.420 nan 0.000 0.278 507 P C -0.585 176.720 177.300 0.008 0.000 1.238 507 P CA -0.112 62.992 63.100 0.008 0.000 0.794 507 P CB 0.714 32.420 31.700 0.009 0.000 0.955 508 T N 4.216 118.777 114.554 0.010 0.000 2.749 508 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 508 T C -1.768 172.942 174.700 0.017 0.000 0.936 508 T CA -0.684 61.423 62.100 0.012 0.000 1.060 508 T CB -0.166 68.710 68.868 0.012 0.000 0.904 508 T HN 0.422 nan 8.240 nan 0.000 0.500 509 P HA 0.285 nan 4.420 nan 0.000 0.276 509 P C 0.153 177.475 177.300 0.037 0.000 1.230 509 P CA -0.353 62.761 63.100 0.024 0.000 0.776 509 P CB 1.200 32.906 31.700 0.010 0.000 0.888 510 V N 1.503 121.454 119.914 0.063 0.000 2.908 510 V HA 0.138 4.258 4.120 -0.000 0.000 0.240 510 V C 0.085 176.279 176.094 0.168 0.000 1.117 510 V CA 0.689 63.042 62.300 0.090 0.000 1.133 510 V CB -0.516 31.355 31.823 0.081 0.000 0.857 510 V HN 0.674 nan 8.190 nan 0.000 0.478 511 Y N 1.398 121.698 120.300 -0.000 0.000 2.348 511 Y HA 0.601 5.151 4.550 -0.000 0.000 0.321 511 Y C -2.519 173.381 175.900 -0.000 0.000 1.163 511 Y CA -2.210 55.890 58.100 -0.000 0.000 1.070 511 Y CB 0.767 39.227 38.460 -0.000 0.000 1.250 511 Y HN 0.162 nan 8.280 nan 0.000 0.425 512 P HA 0.000 nan 4.420 nan 0.000 0.216 512 P CA 0.000 62.828 63.100 -0.453 0.000 0.800 512 P CB 0.000 31.499 31.700 -0.334 0.000 0.726