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 1qr1_1_F DATA FIRST_RESID 1 DATA SEQUENCE IISAVVGIL 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 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 I N 2.230 122.800 120.570 -0.000 0.000 2.779 2 I HA 0.161 4.331 4.170 -0.000 0.000 0.285 2 I C 1.024 177.141 176.117 -0.000 0.000 1.134 2 I CA 0.714 62.014 61.300 -0.000 0.000 1.398 2 I CB 1.504 39.505 38.000 -0.000 0.000 1.404 2 I HN 0.793 9.003 8.210 -0.000 0.000 0.587 3 S N 3.692 119.392 115.700 -0.000 0.000 2.603 3 S HA 0.392 4.862 4.470 -0.000 0.000 0.268 3 S C 0.778 175.378 174.600 -0.000 0.000 1.317 3 S CA 0.082 58.282 58.200 -0.000 0.000 1.012 3 S CB 1.113 64.313 63.200 -0.000 0.000 0.926 3 S HN 0.692 9.002 8.310 -0.000 0.000 0.539 4 A N 3.080 125.900 122.820 -0.000 0.000 2.348 4 A HA 0.382 4.702 4.320 -0.000 0.000 0.224 4 A C 0.468 178.052 177.584 -0.000 0.000 1.227 4 A CA -0.117 51.920 52.037 -0.000 0.000 0.885 4 A CB 0.043 19.043 19.000 -0.000 0.000 0.933 4 A HN 0.721 8.871 8.150 -0.000 0.000 0.506 5 V N 0.072 119.986 119.914 -0.000 0.000 2.427 5 V HA 0.609 4.729 4.120 -0.000 0.000 0.286 5 V C -0.803 175.291 176.094 -0.000 0.000 1.034 5 V CA -0.245 62.055 62.300 -0.000 0.000 0.893 5 V CB 1.635 33.458 31.823 -0.000 0.000 0.982 5 V HN 0.059 8.249 8.190 -0.000 0.000 0.452 6 V N 6.835 126.749 119.914 -0.000 0.000 2.939 6 V HA 0.426 4.546 4.120 -0.000 0.000 0.320 6 V C 0.675 176.769 176.094 -0.000 0.000 1.101 6 V CA 0.123 62.423 62.300 -0.000 0.000 1.345 6 V CB 0.891 32.714 31.823 -0.000 0.000 1.079 6 V HN 1.123 9.313 8.190 -0.000 0.000 0.549 7 G N 3.575 112.375 108.800 -0.000 0.000 2.224 7 G HA2 0.177 4.137 3.960 -0.000 0.000 0.239 7 G HA3 0.177 4.137 3.960 -0.000 0.000 0.239 7 G C 0.150 175.050 174.900 -0.000 0.000 1.240 7 G CA -0.039 45.061 45.100 -0.000 0.000 0.896 7 G HN 0.389 8.679 8.290 -0.000 0.000 0.496 8 I N 2.283 122.853 120.570 -0.000 0.000 2.692 8 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 8 I C 1.330 177.447 176.117 -0.000 0.000 1.159 8 I CA -0.019 61.281 61.300 -0.000 0.000 1.423 8 I CB 0.823 38.823 38.000 -0.000 0.000 1.380 8 I HN 0.310 8.520 8.210 -0.000 0.000 0.580 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502