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_F 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 0.000 175.546 175.510 0.061 0.000 1.280 501 N CA 0.000 53.077 53.050 0.045 0.000 0.885 501 N CB 0.000 38.502 38.487 0.025 0.000 1.341 502 G N -0.672 108.136 108.800 0.014 0.000 2.504 502 G HA2 0.548 4.508 3.960 0.000 0.000 0.288 502 G HA3 0.548 4.508 3.960 0.000 0.000 0.288 502 G C -1.305 173.607 174.900 0.020 0.000 1.182 502 G CA 0.210 45.272 45.100 -0.062 0.000 0.894 502 G HN 0.553 nan 8.290 nan 0.000 0.521 503 Y N -1.989 118.299 120.300 -0.020 0.000 2.581 503 Y HA 0.596 5.147 4.550 0.000 0.000 0.337 503 Y C -0.381 175.503 175.900 -0.026 0.000 1.108 503 Y CA -1.656 56.433 58.100 -0.018 0.000 1.033 503 Y CB 0.667 39.121 38.460 -0.010 0.000 1.318 503 Y HN 0.712 nan 8.280 nan 0.000 0.459 504 E N 1.101 121.408 120.200 0.179 0.000 2.280 504 E HA 0.304 4.654 4.350 0.000 0.000 0.264 504 E C -1.197 175.513 176.600 0.183 0.000 1.064 504 E CA -1.167 55.288 56.400 0.092 0.000 0.900 504 E CB 1.130 30.856 29.700 0.044 0.000 1.123 504 E HN 0.565 nan 8.360 nan 0.000 0.418 505 N N 1.571 120.337 118.700 0.110 0.000 2.420 505 N HA 0.149 4.889 4.740 0.000 0.000 0.249 505 N C -2.016 173.580 175.510 0.144 0.000 1.033 505 N CA -2.059 51.077 53.050 0.144 0.000 0.944 505 N CB 1.057 39.623 38.487 0.131 0.000 1.113 505 N HN 0.193 nan 8.380 nan 0.000 0.502 506 P HA -0.149 nan 4.420 nan 0.000 0.217 506 P C 0.447 177.801 177.300 0.091 0.000 1.151 506 P CA 1.448 64.600 63.100 0.087 0.000 0.849 506 P CB 0.073 31.806 31.700 0.055 0.000 0.787 507 T N -5.450 109.162 114.554 0.096 0.000 3.244 507 T HA 0.080 4.431 4.350 0.000 0.000 0.254 507 T C 0.147 174.908 174.700 0.103 0.000 1.024 507 T CA -0.639 61.507 62.100 0.077 0.000 0.920 507 T CB -1.167 67.734 68.868 0.055 0.000 1.042 507 T HN -0.044 nan 8.240 nan 0.000 0.572 508 Y N 2.771 123.083 120.300 0.021 0.000 2.411 508 Y HA 0.463 5.013 4.550 -0.000 0.000 0.333 508 Y C 0.444 176.351 175.900 0.012 0.000 1.186 508 Y CA -0.240 57.870 58.100 0.017 0.000 1.381 508 Y CB 0.269 38.740 38.460 0.018 0.000 1.273 508 Y HN 0.433 nan 8.280 nan 0.000 0.546 509 K N 0.000 119.841 120.400 -0.932 0.000 2.780 509 K HA 0.000 4.320 4.320 0.000 0.000 0.191 509 K CA 0.000 55.824 56.287 -0.772 0.000 0.838 509 K CB 0.000 32.161 32.500 -0.565 0.000 1.064 509 K HN 0.000 nan 8.250 nan 0.000 0.543