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_D 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 0.000 175.557 175.510 0.079 0.000 1.280 501 N CA 0.000 53.082 53.050 0.053 0.000 0.885 501 N CB 0.000 38.506 38.487 0.031 0.000 1.341 502 G N -0.655 108.166 108.800 0.035 0.000 2.504 502 G HA2 0.552 4.512 3.960 0.000 0.000 0.288 502 G HA3 0.552 4.512 3.960 0.000 0.000 0.288 502 G C -1.300 173.635 174.900 0.059 0.000 1.182 502 G CA 0.174 45.258 45.100 -0.027 0.000 0.894 502 G HN 0.553 nan 8.290 nan 0.000 0.521 503 Y N -1.946 118.343 120.300 -0.020 0.000 2.581 503 Y HA 0.607 5.157 4.550 -0.000 0.000 0.337 503 Y C -0.353 175.531 175.900 -0.026 0.000 1.108 503 Y CA -1.587 56.502 58.100 -0.018 0.000 1.033 503 Y CB 0.751 39.204 38.460 -0.010 0.000 1.318 503 Y HN 0.696 nan 8.280 nan 0.000 0.459 504 E N 1.106 121.400 120.200 0.157 0.000 2.280 504 E HA 0.288 4.638 4.350 0.000 0.000 0.264 504 E C -1.186 175.511 176.600 0.162 0.000 1.064 504 E CA -1.182 55.260 56.400 0.070 0.000 0.900 504 E CB 1.064 30.785 29.700 0.034 0.000 1.123 504 E HN 0.553 nan 8.360 nan 0.000 0.418 505 N N 1.608 120.364 118.700 0.094 0.000 2.420 505 N HA 0.147 4.887 4.740 0.000 0.000 0.249 505 N C -2.011 173.584 175.510 0.142 0.000 1.033 505 N CA -2.144 50.988 53.050 0.136 0.000 0.944 505 N CB 1.038 39.598 38.487 0.122 0.000 1.113 505 N HN 0.196 nan 8.380 nan 0.000 0.502 506 P HA -0.139 nan 4.420 nan 0.000 0.216 506 P C 0.464 177.820 177.300 0.092 0.000 1.150 506 P CA 1.445 64.599 63.100 0.089 0.000 0.843 506 P CB 0.076 31.812 31.700 0.061 0.000 0.787 507 T N -5.335 109.277 114.554 0.098 0.000 3.273 507 T HA 0.084 4.434 4.350 0.000 0.000 0.254 507 T C 0.124 174.884 174.700 0.101 0.000 1.002 507 T CA -0.663 61.483 62.100 0.077 0.000 0.913 507 T CB -1.193 67.707 68.868 0.055 0.000 1.056 507 T HN -0.046 nan 8.240 nan 0.000 0.576 508 Y N 2.760 123.072 120.300 0.020 0.000 2.411 508 Y HA 0.469 5.019 4.550 0.000 0.000 0.333 508 Y C 0.424 176.331 175.900 0.010 0.000 1.186 508 Y CA -0.220 57.889 58.100 0.015 0.000 1.381 508 Y CB 0.283 38.752 38.460 0.014 0.000 1.273 508 Y HN 0.448 nan 8.280 nan 0.000 0.546 509 K N 0.000 119.822 120.400 -0.963 0.000 2.780 509 K HA 0.000 4.320 4.320 0.000 0.000 0.191 509 K CA 0.000 55.813 56.287 -0.791 0.000 0.838 509 K CB 0.000 32.164 32.500 -0.559 0.000 1.064 509 K HN 0.000 nan 8.250 nan 0.000 0.543