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 1dm4_1_C DATA FIRST_RESID 309 DATA SEQUENCE DFLAEGGGVR 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 309 D HA 0.000 nan 4.640 nan 0.000 0.175 309 D C 0.000 176.355 176.300 0.091 0.000 2.045 309 D CA 0.000 54.049 54.000 0.082 0.000 0.868 309 D CB 0.000 40.828 40.800 0.047 0.000 0.688 310 F N 2.302 122.252 119.950 -0.000 0.000 2.051 310 F HA -0.077 4.450 4.527 -0.000 0.000 0.296 310 F C 1.547 177.347 175.800 -0.000 0.000 1.122 310 F CA 1.500 59.500 58.000 -0.000 0.000 1.201 310 F CB -0.003 38.997 39.000 -0.000 0.000 0.978 310 F HN 0.376 nan 8.300 nan 0.000 0.472 311 L N 0.234 121.564 121.223 0.179 0.000 1.956 311 L HA -0.305 4.035 4.340 0.000 0.000 0.216 311 L C 2.840 179.696 176.870 -0.023 0.000 1.073 311 L CA 1.612 56.492 54.840 0.068 0.000 0.762 311 L CB -1.331 40.793 42.059 0.108 0.000 0.889 311 L HN 0.289 nan 8.230 nan 0.000 0.433 312 A N -0.828 121.992 122.820 -0.001 0.000 1.948 312 A HA -0.216 4.104 4.320 0.000 0.000 0.220 312 A C 2.047 179.602 177.584 -0.048 0.000 1.177 312 A CA 1.784 53.812 52.037 -0.016 0.000 0.636 312 A CB -0.385 18.616 19.000 0.001 0.000 0.815 312 A HN 0.403 nan 8.150 nan 0.000 0.449 313 E N -1.446 118.706 120.200 -0.080 0.000 2.476 313 E HA 0.238 4.588 4.350 0.000 0.000 0.191 313 E C 1.085 177.587 176.600 -0.164 0.000 1.064 313 E CA 0.641 56.977 56.400 -0.106 0.000 0.866 313 E CB -0.131 29.515 29.700 -0.091 0.000 0.952 313 E HN 0.826 nan 8.360 nan 0.000 0.492 314 G N 0.711 109.400 108.800 -0.186 0.000 2.134 314 G HA2 -0.220 3.740 3.960 0.000 0.000 0.209 314 G HA3 -0.220 3.740 3.960 0.000 0.000 0.209 314 G C 0.671 175.370 174.900 -0.335 0.000 0.993 314 G CA -0.156 44.824 45.100 -0.199 0.000 0.669 314 G HN 0.456 nan 8.290 nan 0.000 0.519 315 G N 0.244 108.647 108.800 -0.662 0.000 2.150 315 G HA2 0.519 4.479 3.960 0.000 0.000 0.250 315 G HA3 0.519 4.479 3.960 0.000 0.000 0.250 315 G C 0.774 175.463 174.900 -0.352 0.000 1.179 315 G CA 0.682 44.880 45.100 -1.502 0.000 0.934 315 G HN 1.469 nan 8.290 nan 0.000 0.453 316 G N 2.191 110.955 108.800 -0.060 0.000 3.818 316 G HA2 0.414 4.374 3.960 0.000 0.000 0.338 316 G HA3 0.414 4.374 3.960 0.000 0.000 0.338 316 G C 0.262 175.350 174.900 0.313 0.000 1.318 316 G CA -0.462 44.745 45.100 0.178 0.000 1.242 316 G HN 0.715 nan 8.290 nan 0.000 0.493 317 V N 1.315 121.477 119.914 0.414 0.000 2.953 317 V HA 0.005 4.125 4.120 0.000 0.000 0.304 317 V C 0.893 177.048 176.094 0.102 0.000 1.138 317 V CA 0.780 63.176 62.300 0.161 0.000 1.266 317 V CB 0.340 32.185 31.823 0.037 0.000 0.923 317 V HN 0.738 nan 8.190 nan 0.000 0.505 318 R N 0.000 120.536 120.500 0.059 0.000 2.786 318 R HA 0.000 4.340 4.340 0.000 0.000 0.208 318 R CA 0.000 56.125 56.100 0.041 0.000 0.921 318 R CB 0.000 30.324 30.300 0.040 0.000 0.687 318 R HN 0.000 nan 8.270 nan 0.000 0.535