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 3gj9_1_C DATA FIRST_RESID 440 DATA SEQUENCE RRESAI 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 440 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 440 R C 0.000 176.300 176.300 -0.000 0.000 0.893 440 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 440 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 441 R N 1.588 122.088 120.500 -0.000 0.000 2.827 441 R HA 0.148 4.488 4.340 -0.000 0.000 0.269 441 R C -0.661 175.639 176.300 -0.000 0.000 1.048 441 R CA 0.364 56.464 56.100 -0.000 0.000 1.173 441 R CB 0.802 31.102 30.300 -0.000 0.000 1.070 441 R HN 0.787 9.057 8.270 -0.000 0.000 0.498 442 E N -0.098 120.102 120.200 -0.000 0.000 2.347 442 E HA 0.195 4.545 4.350 -0.000 0.000 0.285 442 E C -1.779 174.821 176.600 -0.000 0.000 0.925 442 E CA -0.284 56.116 56.400 -0.000 0.000 0.779 442 E CB 1.803 31.503 29.700 -0.000 0.000 1.233 442 E HN 0.454 8.814 8.360 -0.000 0.000 0.414 443 S N 1.530 117.230 115.700 -0.000 0.000 2.473 443 S HA 0.692 5.162 4.470 -0.000 0.000 0.307 443 S C -0.751 173.849 174.600 -0.000 0.000 1.094 443 S CA -0.656 57.544 58.200 -0.000 0.000 1.070 443 S CB 1.636 64.836 63.200 -0.000 0.000 1.019 443 S HN 0.553 8.863 8.310 -0.000 0.000 0.480 444 A N 4.019 126.839 122.820 -0.000 0.000 2.274 444 A HA 0.804 5.124 4.320 -0.000 0.000 0.309 444 A C 0.111 177.695 177.584 -0.000 0.000 1.226 444 A CA -0.716 51.321 52.037 -0.000 0.000 0.853 444 A CB 0.012 19.012 19.000 -0.000 0.000 1.146 444 A HN 0.867 9.017 8.150 -0.000 0.000 0.518 445 I N 0.000 120.570 120.570 -0.000 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 445 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 445 I HN 0.000 8.210 8.210 -0.000 0.000 0.494