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 2ezg_1_A DATA FIRST_RESID 32 DATA SEQUENCE GRKPRGRPKK 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 32 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 32 G C 0.000 174.900 174.900 -0.000 0.000 0.946 32 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 33 R N 3.005 123.505 120.500 -0.000 0.000 2.196 33 R HA 0.285 4.625 4.340 -0.000 0.000 0.340 33 R C -1.012 175.288 176.300 -0.000 0.000 1.043 33 R CA -0.125 55.975 56.100 -0.000 0.000 0.883 33 R CB 0.311 30.611 30.300 -0.000 0.000 1.078 33 R HN 0.042 8.312 8.270 -0.000 0.000 0.462 34 K N 7.425 127.825 120.400 -0.000 0.000 2.262 34 K HA 0.344 4.664 4.320 -0.000 0.000 0.282 34 K C -1.741 174.859 176.600 -0.000 0.000 1.066 34 K CA -2.760 53.527 56.287 -0.000 0.000 0.901 34 K CB -0.791 31.709 32.500 -0.000 0.000 1.089 34 K HN 0.204 8.454 8.250 -0.000 0.000 0.476 35 P HA -0.118 4.302 4.420 -0.000 0.000 0.272 35 P C -0.784 176.516 177.300 -0.000 0.000 1.239 35 P CA -0.122 62.977 63.100 -0.000 0.000 0.807 35 P CB 0.669 32.369 31.700 -0.000 0.000 0.951 36 R N -0.215 120.285 120.500 -0.000 0.000 2.234 36 R HA -0.051 4.289 4.340 -0.000 0.000 0.324 36 R C 0.275 176.575 176.300 -0.000 0.000 1.054 36 R CA 0.298 56.398 56.100 -0.000 0.000 0.912 36 R CB 0.350 30.650 30.300 -0.000 0.000 1.030 36 R HN 0.250 8.520 8.270 -0.000 0.000 0.455 37 G N 2.772 111.572 108.800 -0.000 0.000 2.495 37 G HA2 0.023 3.983 3.960 -0.000 0.000 0.294 37 G HA3 0.023 3.983 3.960 -0.000 0.000 0.294 37 G C -1.946 172.954 174.900 -0.000 0.000 1.397 37 G CA -0.468 44.632 45.100 -0.000 0.000 0.790 37 G HN 0.059 8.349 8.290 -0.000 0.000 0.486 38 R N 1.179 121.679 120.500 -0.000 0.000 2.340 38 R HA 0.226 4.566 4.340 -0.000 0.000 0.300 38 R C -1.522 174.778 176.300 -0.000 0.000 1.069 38 R CA -1.331 54.770 56.100 -0.000 0.000 0.984 38 R CB 0.262 30.562 30.300 -0.000 0.000 1.003 38 R HN 0.111 8.381 8.270 -0.000 0.000 0.459 39 P HA -0.091 4.329 4.420 -0.000 0.000 0.269 39 P C -1.227 176.073 177.300 -0.000 0.000 1.205 39 P CA -0.032 63.068 63.100 -0.000 0.000 0.780 39 P CB 0.558 32.258 31.700 -0.000 0.000 0.858 40 K N 0.506 120.906 120.400 -0.000 0.000 2.107 40 K HA 0.037 4.357 4.320 -0.000 0.000 0.251 40 K C 0.232 176.832 176.600 -0.000 0.000 1.012 40 K CA -0.234 56.053 56.287 -0.000 0.000 0.920 40 K CB 1.081 33.581 32.500 -0.000 0.000 1.033 40 K HN 0.042 8.292 8.250 -0.000 0.000 0.478 41 K N 0.000 120.400 120.400 -0.000 0.000 2.780 41 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 41 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 41 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 41 K HN 0.000 8.250 8.250 -0.000 0.000 0.543