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 3egd_1_D DATA FIRST_RESID 502 DATA SEQUENCE TDIEMNR 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 502 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 502 T C 0.000 174.700 174.700 -0.000 0.000 1.109 502 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 502 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 503 D N 1.385 121.785 120.400 -0.000 0.000 2.364 503 D HA 0.123 4.763 4.640 -0.000 0.000 0.236 503 D C 1.412 177.712 176.300 -0.000 0.000 1.221 503 D CA -0.578 53.422 54.000 -0.000 0.000 0.891 503 D CB 0.819 41.619 40.800 -0.000 0.000 1.190 503 D HN 0.003 8.373 8.370 -0.000 0.000 0.449 504 I N 0.325 120.895 120.570 -0.000 0.000 2.142 504 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 504 I C 1.984 178.101 176.117 -0.000 0.000 1.078 504 I CA 1.833 63.133 61.300 -0.000 0.000 1.343 504 I CB -0.639 37.361 38.000 -0.000 0.000 1.046 504 I HN 0.684 8.894 8.210 -0.000 0.000 0.405 505 E N -0.598 119.602 120.200 -0.000 0.000 2.505 505 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 505 E C 1.674 178.274 176.600 -0.000 0.000 1.111 505 E CA 0.839 57.239 56.400 -0.000 0.000 0.887 505 E CB -0.429 29.271 29.700 -0.000 0.000 0.913 505 E HN 0.559 8.919 8.360 -0.000 0.000 0.517 506 M N 0.224 119.824 119.600 -0.000 0.000 2.530 506 M HA 0.184 4.664 4.480 -0.000 0.000 0.245 506 M C 0.697 176.997 176.300 -0.000 0.000 1.198 506 M CA 1.076 56.376 55.300 -0.000 0.000 1.225 506 M CB 0.350 32.950 32.600 -0.000 0.000 1.232 506 M HN 0.303 8.593 8.290 -0.000 0.000 0.494 507 N N -0.279 118.421 118.700 -0.000 0.000 3.003 507 N HA -0.173 4.567 4.740 -0.000 0.000 0.237 507 N C -0.334 175.176 175.510 -0.000 0.000 0.969 507 N CA 0.458 53.508 53.050 -0.000 0.000 0.941 507 N CB -0.015 38.472 38.487 -0.000 0.000 1.098 507 N HN 0.419 8.799 8.380 -0.000 0.000 0.563 508 R N 0.000 120.500 120.500 -0.000 0.000 2.786 508 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 508 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 508 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 508 R HN 0.000 8.270 8.270 -0.000 0.000 0.535