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 1tjg_1_P DATA FIRST_RESID 662 DATA SEQUENCE ELDKWAS 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 662 E HA 0.000 nan 4.350 nan 0.000 0.291 662 E C 0.000 176.588 176.600 -0.020 0.000 1.382 662 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 662 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 663 L N 2.546 123.756 121.223 -0.023 0.000 2.426 663 L HA 0.216 4.556 4.340 0.000 0.000 0.271 663 L C 0.578 177.425 176.870 -0.039 0.000 1.169 663 L CA -0.134 54.693 54.840 -0.022 0.000 0.836 663 L CB 0.406 42.454 42.059 -0.018 0.000 1.112 663 L HN 0.665 nan 8.230 nan 0.000 0.465 664 D N 1.490 121.874 120.400 -0.027 0.000 2.362 664 D HA -0.073 4.567 4.640 0.000 0.000 0.238 664 D C 1.090 177.313 176.300 -0.128 0.000 1.212 664 D CA 0.138 54.109 54.000 -0.049 0.000 0.902 664 D CB 0.824 41.631 40.800 0.013 0.000 1.180 664 D HN 0.429 nan 8.370 nan 0.000 0.445 665 K N 1.284 121.521 120.400 -0.271 0.000 2.113 665 K HA -0.157 4.163 4.320 0.000 0.000 0.208 665 K C 1.017 177.248 176.600 -0.615 0.000 1.047 665 K CA 1.359 57.310 56.287 -0.560 0.000 0.928 665 K CB -0.099 31.855 32.500 -0.910 0.000 0.716 665 K HN 0.634 nan 8.250 nan 0.000 0.446 666 W N -0.471 120.829 121.300 -0.000 0.000 3.239 666 W HA 0.315 4.975 4.660 -0.000 0.000 0.348 666 W C 1.675 178.194 176.519 -0.000 0.000 1.183 666 W CA -0.226 57.119 57.345 -0.000 0.000 1.819 666 W CB 0.308 29.768 29.460 -0.000 0.000 1.091 666 W HN 0.095 nan 8.180 nan 0.000 0.629 667 A N 0.170 123.059 122.820 0.116 0.000 1.897 667 A HA -0.040 4.280 4.320 0.000 0.000 0.215 667 A C 1.675 179.295 177.584 0.061 0.000 1.181 667 A CA 1.098 53.182 52.037 0.079 0.000 0.620 667 A CB -0.736 18.285 19.000 0.035 0.000 0.821 667 A HN 0.062 nan 8.150 nan 0.000 0.443 668 S N 0.000 115.721 115.700 0.035 0.000 2.498 668 S HA 0.000 4.470 4.470 0.000 0.000 0.327 668 S CA 0.000 58.217 58.200 0.028 0.000 1.107 668 S CB 0.000 63.201 63.200 0.002 0.000 0.593 668 S HN 0.000 nan 8.310 nan 0.000 0.517