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 1xyr_1_8 DATA FIRST_RESID 42 DATA SEQUENCE PALTAVETGA T 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 42 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 42 P C 0.000 177.300 177.300 -0.000 0.000 1.155 42 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 42 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 43 A N -2.715 120.105 122.820 -0.000 0.000 0.000 43 A HA 1.201 5.521 4.320 -0.000 0.000 0.000 43 A C -0.648 176.936 177.584 -0.000 0.000 0.000 43 A CA 0.718 52.755 52.037 -0.000 0.000 0.000 43 A CB -0.402 18.598 19.000 -0.000 0.000 0.000 43 A HN 2.708 10.858 8.150 -0.000 0.000 0.000 44 L N -2.917 118.306 121.223 -0.000 0.000 0.000 44 L HA 1.231 5.571 4.340 -0.000 0.000 0.000 44 L C 0.090 176.960 176.870 -0.000 0.000 0.000 44 L CA 0.663 55.503 54.840 -0.000 0.000 0.000 44 L CB -0.150 41.909 42.059 -0.000 0.000 0.000 44 L HN 3.111 11.341 8.230 -0.000 0.000 0.000 45 T N -2.349 112.205 114.554 -0.000 0.000 0.000 45 T HA 1.197 5.547 4.350 -0.000 0.000 0.000 45 T C -0.078 174.622 174.700 -0.000 0.000 0.000 45 T CA 0.428 62.528 62.100 -0.000 0.000 0.000 45 T CB 0.032 68.900 68.868 -0.000 0.000 0.000 45 T HN 3.150 11.390 8.240 -0.000 0.000 0.000 46 A N -1.474 121.346 122.820 -0.000 0.000 0.000 46 A HA 1.260 5.580 4.320 -0.000 0.000 0.000 46 A C -0.878 176.706 177.584 -0.000 0.000 0.000 46 A CA 0.350 52.387 52.037 -0.000 0.000 0.000 46 A CB -0.262 18.738 19.000 -0.000 0.000 0.000 46 A HN 2.822 10.972 8.150 -0.000 0.000 0.000 47 V N -3.839 116.075 119.914 -0.000 0.000 0.000 47 V HA 1.129 5.249 4.120 -0.000 0.000 0.000 47 V C -0.554 175.540 176.094 -0.000 0.000 0.000 47 V CA 0.995 63.295 62.300 -0.000 0.000 0.000 47 V CB 0.252 32.075 31.823 -0.000 0.000 0.000 47 V HN 2.946 11.136 8.190 -0.000 0.000 0.000 48 E N -1.529 118.671 120.200 -0.000 0.000 0.000 48 E HA 1.176 5.526 4.350 -0.000 0.000 0.000 48 E C 0.012 176.612 176.600 -0.000 0.000 0.000 48 E CA 0.760 57.160 56.400 -0.000 0.000 0.000 48 E CB 0.417 30.117 29.700 -0.000 0.000 0.000 48 E HN 3.150 11.510 8.360 -0.000 0.000 0.000 49 T N -2.185 112.369 114.554 -0.000 0.000 0.000 49 T HA 0.970 5.320 4.350 -0.000 0.000 0.000 49 T C 0.402 175.102 174.700 -0.000 0.000 0.000 49 T CA 0.462 62.562 62.100 -0.000 0.000 0.000 49 T CB 0.511 69.379 68.868 -0.000 0.000 0.000 49 T HN 2.226 10.466 8.240 -0.000 0.000 0.000 50 G N -1.326 107.474 108.800 -0.000 0.000 0.000 50 G HA2 1.027 4.987 3.960 -0.000 0.000 0.000 50 G HA3 1.027 4.987 3.960 -0.000 0.000 0.000 50 G C -0.910 173.990 174.900 -0.000 0.000 0.000 50 G CA 0.840 45.940 45.100 -0.000 0.000 0.000 50 G HN 2.499 10.790 8.290 -0.000 0.000 0.000 51 A N -2.503 120.317 122.820 -0.000 0.000 0.000 51 A HA 1.248 5.568 4.320 -0.000 0.000 0.000 51 A C -0.067 177.517 177.584 -0.000 0.000 0.000 51 A CA 0.939 52.976 52.037 -0.000 0.000 0.000 51 A CB 0.701 19.701 19.000 -0.000 0.000 0.000 51 A HN 3.000 11.150 8.150 -0.000 0.000 0.000 52 T N 0.000 114.554 114.554 -0.000 0.000 0.000 52 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 52 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 52 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 52 T HN 0.000 8.240 8.240 -0.000 0.000 0.000