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_F 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 0.736 115.290 114.554 -0.000 0.000 2.845 502 T HA 0.191 4.541 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 0.906 63.006 62.100 -0.000 0.000 1.937 502 T CB 0.082 68.950 68.868 -0.000 0.000 1.225 502 T HN 0.337 8.577 8.240 -0.000 0.000 0.383 503 S N -0.460 115.240 115.700 -0.000 0.000 2.799 503 S HA 0.339 4.809 4.470 -0.000 0.000 0.303 503 S C -1.109 173.491 174.600 -0.000 0.000 0.835 503 S CA -1.120 57.080 58.200 -0.000 0.000 0.783 503 S CB 1.098 64.298 63.200 -0.000 0.000 0.985 503 S HN 0.456 8.766 8.310 -0.000 0.000 0.507 504 R N 1.218 121.718 120.500 -0.000 0.000 2.527 504 R HA 0.562 4.902 4.340 -0.000 0.000 0.243 504 R C 0.812 177.112 176.300 -0.000 0.000 1.206 504 R CA -0.834 55.266 56.100 -0.000 0.000 1.134 504 R CB 0.274 30.574 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 0.306 119.906 119.600 -0.000 0.000 2.571 505 M HA 0.073 4.553 4.480 -0.000 0.000 0.259 505 M C 0.507 176.807 176.300 -0.000 0.000 1.205 505 M CA 0.574 55.874 55.300 -0.000 0.000 1.138 505 M CB 0.426 33.026 32.600 -0.000 0.000 1.329 505 M HN 0.440 8.730 8.290 -0.000 0.000 0.503 506 E N 2.640 122.840 120.200 -0.000 0.000 2.357 506 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 506 E C -0.329 176.271 176.600 -0.000 0.000 1.177 506 E CA 0.344 56.744 56.400 -0.000 0.000 0.998 506 E CB -0.542 29.158 29.700 -0.000 0.000 1.106 506 E HN 0.614 8.974 8.360 -0.000 0.000 0.470 507 E N -1.573 118.627 120.200 -0.000 0.000 2.222 507 E HA 0.329 4.679 4.350 -0.000 0.000 0.267 507 E C -0.344 176.256 176.600 -0.000 0.000 0.884 507 E CA -0.782 55.618 56.400 -0.000 0.000 0.764 507 E CB 1.816 31.516 29.700 -0.000 0.000 1.169 507 E HN -0.247 8.113 8.360 -0.000 0.000 0.413 508 V N 4.394 124.308 119.914 -0.000 0.000 1.935 508 V HA 0.021 4.141 4.120 -0.000 0.000 0.262 508 V C -0.246 175.848 176.094 -0.000 0.000 1.726 508 V CA 0.279 62.579 62.300 -0.000 0.000 1.656 508 V CB -2.314 29.509 31.823 -0.000 0.000 1.532 508 V HN 0.803 8.993 8.190 -0.000 0.000 0.509 509 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