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 1d01_1_H DATA FIRST_RESID 576 DATA SEQUENCE MLSVEEEG 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 576 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 576 M C 0.000 176.300 176.300 -0.000 0.000 1.140 576 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 576 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 577 L N 3.649 124.872 121.223 -0.000 0.000 2.559 577 L HA 0.363 4.703 4.340 -0.000 0.000 0.274 577 L C 0.452 177.322 176.870 -0.000 0.000 1.205 577 L CA 1.163 56.003 54.840 -0.000 0.000 0.907 577 L CB 0.961 43.020 42.059 -0.000 0.000 1.153 577 L HN 0.918 9.148 8.230 -0.000 0.000 0.490 578 S N 4.048 119.748 115.700 -0.000 0.000 2.566 578 S HA 0.382 4.852 4.470 -0.000 0.000 0.280 578 S C -0.146 174.454 174.600 -0.000 0.000 1.343 578 S CA -0.819 57.381 58.200 -0.000 0.000 1.036 578 S CB 0.774 63.974 63.200 -0.000 0.000 0.866 578 S HN 0.505 8.815 8.310 -0.000 0.000 0.526 579 V N 2.626 122.540 119.914 -0.000 0.000 2.487 579 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 579 V C 0.240 176.334 176.094 -0.000 0.000 1.028 579 V CA -0.834 61.466 62.300 -0.000 0.000 0.860 579 V CB 1.494 33.317 31.823 -0.000 0.000 0.991 579 V HN 0.990 9.180 8.190 -0.000 0.000 0.427 580 E N 2.809 123.009 120.200 -0.000 0.000 2.418 580 E HA 0.140 4.490 4.350 -0.000 0.000 0.261 580 E C 0.126 176.726 176.600 -0.000 0.000 1.070 580 E CA -0.128 56.272 56.400 -0.000 0.000 0.931 580 E CB 0.794 30.494 29.700 -0.000 0.000 0.954 580 E HN 0.845 9.205 8.360 -0.000 0.000 0.439 581 E N 1.914 122.114 120.200 -0.000 0.000 2.354 581 E HA 0.034 4.384 4.350 -0.000 0.000 0.269 581 E C -0.074 176.526 176.600 -0.000 0.000 1.036 581 E CA -0.209 56.191 56.400 -0.000 0.000 0.876 581 E CB 1.064 30.764 29.700 -0.000 0.000 1.009 581 E HN 0.463 8.823 8.360 -0.000 0.000 0.416 582 E N 2.568 122.768 120.200 -0.000 0.000 2.102 582 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 582 E C 1.115 177.715 176.600 -0.000 0.000 0.971 582 E CA 0.476 56.876 56.400 -0.000 0.000 0.821 582 E CB 0.028 29.728 29.700 -0.000 0.000 0.777 582 E HN 0.705 9.065 8.360 -0.000 0.000 0.460 583 G N 0.000 108.800 108.800 -0.000 0.000 5.446 583 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 583 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 583 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 583 G HN 0.000 8.290 8.290 -0.000 0.000 0.925