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 1m7e_1_E DATA FIRST_RESID 501 DATA SEQUENCE NGYENPTYK 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 501 N HA 0.000 nan 4.740 nan 0.000 0.220 501 N C 0.000 175.555 175.510 0.076 0.000 1.280 501 N CA 0.000 53.082 53.050 0.053 0.000 0.885 501 N CB 0.000 38.505 38.487 0.030 0.000 1.341 502 G N -0.635 108.180 108.800 0.026 0.000 2.504 502 G HA2 0.544 4.504 3.960 -0.000 0.000 0.288 502 G HA3 0.544 4.504 3.960 -0.000 0.000 0.288 502 G C -1.287 173.636 174.900 0.039 0.000 1.182 502 G CA 0.208 45.278 45.100 -0.050 0.000 0.894 502 G HN 0.552 nan 8.290 nan 0.000 0.521 503 Y N -1.974 118.315 120.300 -0.018 0.000 2.581 503 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 503 Y C -0.361 175.525 175.900 -0.023 0.000 1.108 503 Y CA -1.616 56.474 58.100 -0.016 0.000 1.033 503 Y CB 0.714 39.168 38.460 -0.009 0.000 1.318 503 Y HN 0.696 nan 8.280 nan 0.000 0.459 504 E N 1.091 121.397 120.200 0.177 0.000 2.280 504 E HA 0.290 4.640 4.350 -0.000 0.000 0.264 504 E C -1.177 175.527 176.600 0.174 0.000 1.064 504 E CA -1.178 55.276 56.400 0.089 0.000 0.900 504 E CB 1.075 30.804 29.700 0.049 0.000 1.123 504 E HN 0.550 nan 8.360 nan 0.000 0.418 505 N N 1.611 120.376 118.700 0.108 0.000 2.420 505 N HA 0.148 4.888 4.740 -0.000 0.000 0.249 505 N C -2.021 173.577 175.510 0.146 0.000 1.033 505 N CA -2.149 50.986 53.050 0.142 0.000 0.944 505 N CB 1.046 39.611 38.487 0.130 0.000 1.113 505 N HN 0.192 nan 8.380 nan 0.000 0.502 506 P HA -0.141 nan 4.420 nan 0.000 0.217 506 P C 0.428 177.781 177.300 0.089 0.000 1.151 506 P CA 1.463 64.616 63.100 0.088 0.000 0.849 506 P CB 0.084 31.819 31.700 0.058 0.000 0.787 507 T N -5.316 109.295 114.554 0.094 0.000 3.273 507 T HA 0.086 4.436 4.350 -0.000 0.000 0.254 507 T C 0.110 174.867 174.700 0.096 0.000 1.002 507 T CA -0.651 61.493 62.100 0.073 0.000 0.913 507 T CB -1.170 67.729 68.868 0.053 0.000 1.056 507 T HN -0.051 nan 8.240 nan 0.000 0.576 508 Y N 2.741 123.053 120.300 0.020 0.000 2.411 508 Y HA 0.476 5.027 4.550 0.000 0.000 0.333 508 Y C 0.426 176.332 175.900 0.011 0.000 1.186 508 Y CA -0.314 57.796 58.100 0.016 0.000 1.381 508 Y CB 0.279 38.749 38.460 0.016 0.000 1.273 508 Y HN 0.448 nan 8.280 nan 0.000 0.546 509 K N 0.000 119.809 120.400 -0.985 0.000 2.780 509 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 509 K CA 0.000 55.809 56.287 -0.798 0.000 0.838 509 K CB 0.000 32.149 32.500 -0.584 0.000 1.064 509 K HN 0.000 nan 8.250 nan 0.000 0.543