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 1kjh_1_P DATA FIRST_RESID 1 DATA SEQUENCE IRKILFLDGI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.125 176.117 0.013 0.000 1.063 1 I CA 0.000 61.307 61.300 0.011 0.000 1.566 1 I CB 0.000 38.007 38.000 0.011 0.000 1.214 2 R N 1.872 122.380 120.500 0.012 0.000 2.652 2 R HA 0.368 4.712 4.340 0.007 0.000 0.372 2 R C -0.013 176.296 176.300 0.016 0.000 1.104 2 R CA -0.475 55.632 56.100 0.013 0.000 1.072 2 R CB 0.362 30.667 30.300 0.009 0.000 1.367 2 R HN 0.489 nan 8.270 nan 0.000 0.577 3 K N 0.605 121.016 120.400 0.019 0.000 2.098 3 K HA 0.169 4.493 4.320 0.007 0.000 0.203 3 K C 0.490 177.107 176.600 0.028 0.000 1.051 3 K CA 0.611 56.910 56.287 0.020 0.000 0.957 3 K CB 0.396 32.906 32.500 0.017 0.000 0.738 3 K HN 0.137 nan 8.250 nan 0.000 0.447 4 I N 2.688 123.281 120.570 0.038 0.000 2.460 4 I HA 0.110 4.284 4.170 0.007 0.000 0.277 4 I C -0.428 175.737 176.117 0.080 0.000 1.057 4 I CA -0.587 60.747 61.300 0.057 0.000 1.179 4 I CB 1.065 39.098 38.000 0.055 0.000 1.329 4 I HN -0.045 nan 8.210 nan 0.000 0.478 5 L N 6.196 127.462 121.223 0.073 0.000 2.998 5 L HA 0.227 4.571 4.340 0.007 0.000 0.234 5 L C 0.126 177.046 176.870 0.084 0.000 1.350 5 L CA -0.219 54.657 54.840 0.061 0.000 1.202 5 L CB -1.267 40.807 42.059 0.026 0.000 1.583 5 L HN 0.285 nan 8.230 nan 0.000 0.456 6 F N 1.315 121.265 119.950 -0.000 0.000 2.506 6 F HA 0.399 4.926 4.527 -0.000 0.000 0.351 6 F C -0.322 175.478 175.800 -0.000 0.000 1.136 6 F CA -0.418 57.582 58.000 -0.000 0.000 1.298 6 F CB 0.549 39.549 39.000 -0.000 0.000 1.145 6 F HN 0.053 nan 8.300 nan 0.000 0.593 7 L N 6.240 126.872 121.223 -0.984 0.000 2.528 7 L HA 0.299 4.643 4.340 0.007 0.000 0.267 7 L C -1.777 174.544 176.870 -0.915 0.000 0.961 7 L CA -0.664 53.710 54.840 -0.776 0.000 0.866 7 L CB 1.204 43.065 42.059 -0.329 0.000 1.248 7 L HN 0.639 nan 8.230 nan 0.000 0.404 8 D N 3.155 123.076 120.400 -0.797 0.000 2.317 8 D HA 0.298 4.942 4.640 0.007 0.000 0.234 8 D C 0.886 177.074 176.300 -0.186 0.000 1.112 8 D CA -0.040 53.725 54.000 -0.391 0.000 0.840 8 D CB 2.165 42.884 40.800 -0.135 0.000 1.078 8 D HN 0.725 nan 8.370 nan 0.000 0.486 9 G N 2.895 111.620 108.800 -0.125 0.000 2.920 9 G HA2 0.206 4.170 3.960 0.007 0.000 0.208 9 G HA3 0.206 4.170 3.960 0.007 0.000 0.208 9 G C 1.068 175.944 174.900 -0.041 0.000 1.159 9 G CA 0.671 45.725 45.100 -0.076 0.000 0.784 9 G HN 0.607 nan 8.290 nan 0.000 0.535 10 I N 0.000 120.555 120.570 -0.026 0.000 2.984 10 I HA 0.000 4.174 4.170 0.007 0.000 0.288 10 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 10 I CB 0.000 38.005 38.000 0.009 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494