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 2guo_1_F DATA FIRST_RESID 1 DATA SEQUENCE AAGIGILTV 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N 1.080 123.900 122.820 -0.000 0.000 2.249 2 A HA 0.833 5.153 4.320 -0.000 0.000 0.281 2 A C 0.935 178.519 177.584 -0.000 0.000 1.127 2 A CA 0.217 52.254 52.037 -0.000 0.000 0.833 2 A CB 0.012 19.012 19.000 -0.000 0.000 1.140 2 A HN 2.322 10.472 8.150 -0.000 0.000 0.502 3 G N -1.366 107.434 108.800 -0.000 0.000 2.562 3 G HA2 0.537 4.497 3.960 -0.000 0.000 0.275 3 G HA3 0.537 4.497 3.960 -0.000 0.000 0.275 3 G C -0.053 174.847 174.900 -0.000 0.000 1.196 3 G CA 0.000 45.100 45.100 -0.000 0.000 0.908 3 G HN 1.264 9.554 8.290 -0.000 0.000 0.524 4 I N -3.728 116.842 120.570 -0.000 0.000 3.145 4 I HA 0.764 4.934 4.170 -0.000 0.000 0.313 4 I C 0.823 176.940 176.117 -0.000 0.000 1.122 4 I CA -0.673 60.627 61.300 -0.000 0.000 0.987 4 I CB 2.038 40.038 38.000 -0.000 0.000 1.236 4 I HN 1.142 9.352 8.210 -0.000 0.000 0.453 5 G N 2.938 111.738 108.800 -0.000 0.000 2.341 5 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.292 5 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.292 5 G C -0.085 174.815 174.900 -0.000 0.000 1.021 5 G CA 0.180 45.280 45.100 -0.000 0.000 0.905 5 G HN 0.598 8.888 8.290 -0.000 0.000 0.508 6 I N -0.386 120.184 120.570 -0.000 0.000 2.441 6 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 6 I C 0.650 176.767 176.117 -0.000 0.000 1.049 6 I CA -0.562 60.738 61.300 -0.000 0.000 1.381 6 I CB 1.159 39.159 38.000 -0.000 0.000 1.409 6 I HN 0.106 8.316 8.210 -0.000 0.000 0.523 7 L N 5.896 127.119 121.223 -0.000 0.000 2.334 7 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 7 L C 0.389 177.259 176.870 -0.000 0.000 1.020 7 L CA 0.033 54.873 54.840 -0.000 0.000 0.812 7 L CB 1.919 43.978 42.059 -0.000 0.000 1.264 7 L HN 0.494 8.724 8.230 -0.000 0.000 0.439 8 T N 1.703 116.257 114.554 -0.000 0.000 2.868 8 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 8 T C 0.237 174.937 174.700 -0.000 0.000 1.028 8 T CA -0.248 61.852 62.100 -0.000 0.000 1.059 8 T CB 0.604 69.472 68.868 -0.000 0.000 0.991 8 T HN 0.546 8.786 8.240 -0.000 0.000 0.531 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556