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 1rk1_1_P DATA FIRST_RESID 1 DATA SEQUENCE SEIEFARL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.034 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 2 E N 1.180 121.362 120.200 -0.031 0.000 2.418 2 E HA 0.452 4.802 4.350 -0.000 0.000 0.261 2 E C -0.275 176.231 176.600 -0.155 0.000 1.070 2 E CA -0.361 56.001 56.400 -0.065 0.000 0.931 2 E CB 0.536 30.234 29.700 -0.003 0.000 0.954 2 E HN 0.669 nan 8.360 nan 0.000 0.439 3 I N 1.654 122.035 120.570 -0.315 0.000 2.797 3 I HA 0.194 4.364 4.170 -0.000 0.000 0.310 3 I C -0.076 175.721 176.117 -0.534 0.000 0.990 3 I CA -0.656 60.414 61.300 -0.384 0.000 1.228 3 I CB 1.082 38.829 38.000 -0.422 0.000 1.406 3 I HN 0.630 nan 8.210 nan 0.000 0.534 4 E N 4.873 124.869 120.200 -0.341 0.000 2.194 4 E HA 0.215 4.565 4.350 -0.000 0.000 0.284 4 E C -1.416 175.025 176.600 -0.266 0.000 1.035 4 E CA -0.526 55.739 56.400 -0.225 0.000 0.836 4 E CB 0.600 30.246 29.700 -0.090 0.000 1.070 4 E HN 0.358 nan 8.360 nan 0.000 0.401 5 F N 2.474 122.424 119.950 -0.000 0.000 2.418 5 F HA 0.348 4.875 4.527 -0.000 0.000 0.341 5 F C 0.938 176.738 175.800 -0.000 0.000 1.120 5 F CA -0.440 57.560 58.000 -0.000 0.000 1.232 5 F CB 0.987 39.987 39.000 -0.000 0.000 1.175 5 F HN 0.471 nan 8.300 nan 0.000 0.569 6 A N 3.168 126.102 122.820 0.191 0.000 2.264 6 A HA 0.640 4.960 4.320 -0.000 0.000 0.304 6 A C 0.019 177.662 177.584 0.098 0.000 1.100 6 A CA -0.929 51.171 52.037 0.105 0.000 0.839 6 A CB 0.607 19.648 19.000 0.069 0.000 1.121 6 A HN 0.644 nan 8.150 nan 0.000 0.496 7 R N 0.399 120.935 120.500 0.060 0.000 2.490 7 R HA 0.324 4.664 4.340 -0.000 0.000 0.280 7 R C -0.093 176.225 176.300 0.031 0.000 1.077 7 R CA -0.081 56.043 56.100 0.041 0.000 1.065 7 R CB 0.057 30.374 30.300 0.028 0.000 1.003 7 R HN 0.662 nan 8.270 nan 0.000 0.470 8 L N 0.000 121.234 121.223 0.018 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.847 54.840 0.011 0.000 0.813 8 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502