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_J 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 5.569 126.070 120.500 0.002 0.000 2.744 504 R HA 0.734 5.074 4.340 0.000 0.000 0.279 504 R C -1.121 175.180 176.300 0.002 0.000 0.977 504 R CA -0.691 55.410 56.100 0.002 0.000 0.906 504 R CB 1.170 31.471 30.300 0.002 0.000 1.197 504 R HN 0.649 nan 8.270 nan 0.000 0.463 505 I N -0.505 120.067 120.570 0.003 0.000 2.969 505 I HA 0.739 4.909 4.170 0.000 0.000 0.307 505 I C -0.976 175.142 176.117 0.003 0.000 1.149 505 I CA -1.202 60.099 61.300 0.003 0.000 1.008 505 I CB 2.428 40.430 38.000 0.003 0.000 1.232 505 I HN 0.724 nan 8.210 nan 0.000 0.435 506 A N 3.687 126.509 122.820 0.003 0.000 2.327 506 A HA 0.778 5.098 4.320 0.000 0.000 0.283 506 A C -2.275 175.312 177.584 0.005 0.000 1.127 506 A CA -1.274 50.765 52.037 0.004 0.000 0.810 506 A CB -0.555 18.446 19.000 0.003 0.000 1.066 506 A HN 0.678 nan 8.150 nan 0.000 0.492 507 P HA 0.242 nan 4.420 nan 0.000 0.271 507 P C -0.349 176.956 177.300 0.008 0.000 1.218 507 P CA 0.040 63.145 63.100 0.008 0.000 0.780 507 P CB 0.320 32.026 31.700 0.010 0.000 0.901 508 T N 3.766 118.326 114.554 0.010 0.000 2.817 508 T HA 0.392 4.742 4.350 0.000 0.000 0.293 508 T C -1.929 172.781 174.700 0.016 0.000 0.964 508 T CA -0.656 61.451 62.100 0.011 0.000 1.085 508 T CB -0.124 68.751 68.868 0.012 0.000 0.921 508 T HN 0.358 nan 8.240 nan 0.000 0.502 509 P HA 0.441 nan 4.420 nan 0.000 0.277 509 P C 0.028 177.349 177.300 0.035 0.000 1.240 509 P CA -0.563 62.551 63.100 0.023 0.000 0.798 509 P CB 0.925 32.632 31.700 0.011 0.000 0.979 510 V N -0.443 119.507 119.914 0.060 0.000 3.159 510 V HA 0.214 4.334 4.120 0.000 0.000 0.234 510 V C -0.611 175.586 176.094 0.171 0.000 1.313 510 V CA 0.285 62.640 62.300 0.091 0.000 1.271 510 V CB -0.172 31.700 31.823 0.081 0.000 1.053 510 V HN 0.577 nan 8.190 nan 0.000 0.476 511 Y N 2.092 122.392 120.300 -0.000 0.000 2.262 511 Y HA 0.562 5.112 4.550 -0.000 0.000 0.317 511 Y C -2.402 173.498 175.900 -0.000 0.000 1.230 511 Y CA -2.046 56.054 58.100 -0.000 0.000 1.166 511 Y CB 0.803 39.263 38.460 -0.000 0.000 1.254 511 Y HN 0.217 nan 8.280 nan 0.000 0.405 512 P HA 0.000 nan 4.420 nan 0.000 0.216 512 P CA 0.000 62.926 63.100 -0.290 0.000 0.800 512 P CB 0.000 31.572 31.700 -0.214 0.000 0.726