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 2c2l_1_E DATA FIRST_RESID 501 DATA SEQUENCE DTSRMEEVD 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 501 D C 0.000 176.300 176.300 -0.000 0.000 2.045 501 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 501 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 502 T N 0.724 115.278 114.554 -0.000 0.000 2.845 502 T HA 0.197 4.547 4.350 -0.000 0.000 0.224 502 T C 0.736 175.436 174.700 -0.000 0.000 1.102 502 T CA 0.901 63.001 62.100 -0.000 0.000 1.937 502 T CB 0.086 68.954 68.868 -0.000 0.000 1.225 502 T HN 0.339 8.579 8.240 -0.000 0.000 0.383 503 S N -0.471 115.229 115.700 -0.000 0.000 2.799 503 S HA 0.340 4.810 4.470 -0.000 0.000 0.303 503 S C -1.126 173.474 174.600 -0.000 0.000 0.835 503 S CA -1.122 57.078 58.200 -0.000 0.000 0.783 503 S CB 1.105 64.305 63.200 -0.000 0.000 0.985 503 S HN 0.455 8.765 8.310 -0.000 0.000 0.507 504 R N 1.196 121.696 120.500 -0.000 0.000 2.527 504 R HA 0.563 4.903 4.340 -0.000 0.000 0.243 504 R C 0.816 177.116 176.300 -0.000 0.000 1.206 504 R CA -0.844 55.256 56.100 -0.000 0.000 1.134 504 R CB 0.286 30.586 30.300 -0.000 0.000 1.347 504 R HN 0.724 8.994 8.270 -0.000 0.000 0.580 505 M N 0.310 119.910 119.600 -0.000 0.000 2.571 505 M HA 0.071 4.551 4.480 -0.000 0.000 0.259 505 M C 0.498 176.798 176.300 -0.000 0.000 1.205 505 M CA 0.598 55.898 55.300 -0.000 0.000 1.138 505 M CB 0.405 33.005 32.600 -0.000 0.000 1.329 505 M HN 0.441 8.731 8.290 -0.000 0.000 0.503 506 E N 2.692 122.892 120.200 -0.000 0.000 2.357 506 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 506 E C -0.343 176.257 176.600 -0.000 0.000 1.177 506 E CA 0.345 56.745 56.400 -0.000 0.000 0.998 506 E CB -0.577 29.123 29.700 -0.000 0.000 1.106 506 E HN 0.613 8.973 8.360 -0.000 0.000 0.470 507 E N -1.672 118.528 120.200 -0.000 0.000 2.248 507 E HA 0.335 4.685 4.350 -0.000 0.000 0.267 507 E C -0.370 176.230 176.600 -0.000 0.000 0.877 507 E CA -0.802 55.598 56.400 -0.000 0.000 0.759 507 E CB 1.805 31.505 29.700 -0.000 0.000 1.182 507 E HN -0.242 8.118 8.360 -0.000 0.000 0.418 508 V N 4.314 124.228 119.914 -0.000 0.000 1.984 508 V HA 0.030 4.150 4.120 -0.000 0.000 0.272 508 V C -0.263 175.831 176.094 -0.000 0.000 1.706 508 V CA 0.243 62.543 62.300 -0.000 0.000 1.644 508 V CB -2.281 29.542 31.823 -0.000 0.000 1.509 508 V HN 0.799 8.989 8.190 -0.000 0.000 0.511 509 D N 0.000 120.400 120.400 -0.000 0.000 6.856 509 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 509 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 509 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 509 D HN 0.000 8.370 8.370 -0.000 0.000 0.683