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 3mne_1_B DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD 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 741 E HA 0.000 nan 4.350 nan 0.000 0.291 741 E C 0.000 176.607 176.600 0.012 0.000 1.382 741 E CA 0.000 56.405 56.400 0.009 0.000 0.976 741 E CB 0.000 29.705 29.700 0.008 0.000 0.812 742 N N 0.567 119.276 118.700 0.016 0.000 2.699 742 N HA 0.708 5.448 4.740 -0.000 0.000 0.317 742 N C 1.420 176.950 175.510 0.033 0.000 1.661 742 N CA 1.128 54.191 53.050 0.022 0.000 0.979 742 N CB 0.224 38.723 38.487 0.020 0.000 1.329 742 N HN 1.091 nan 8.380 nan 0.000 0.497 743 A N 0.082 122.920 122.820 0.031 0.000 1.883 743 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 743 A C 2.201 179.833 177.584 0.079 0.000 1.186 743 A CA 1.415 53.477 52.037 0.042 0.000 0.624 743 A CB -0.248 18.762 19.000 0.016 0.000 0.822 743 A HN 0.542 nan 8.150 nan 0.000 0.444 744 L N -1.233 120.031 121.223 0.069 0.000 1.994 744 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 744 L C 2.483 179.418 176.870 0.108 0.000 1.071 744 L CA 1.324 56.226 54.840 0.103 0.000 0.745 744 L CB -0.625 41.474 42.059 0.068 0.000 0.892 744 L HN 0.432 nan 8.230 nan 0.000 0.431 745 L N -0.367 120.894 121.223 0.063 0.000 2.046 745 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 745 L C 2.698 179.593 176.870 0.041 0.000 1.077 745 L CA 1.693 56.557 54.840 0.040 0.000 0.747 745 L CB -0.624 41.450 42.059 0.025 0.000 0.896 745 L HN 0.121 nan 8.230 nan 0.000 0.432 746 R N -2.075 118.460 120.500 0.059 0.000 2.070 746 R HA -0.248 4.092 4.340 -0.000 0.000 0.233 746 R C 2.337 178.689 176.300 0.088 0.000 1.137 746 R CA 1.951 58.087 56.100 0.060 0.000 0.945 746 R CB -0.640 29.698 30.300 0.064 0.000 0.845 746 R HN 0.450 nan 8.270 nan 0.000 0.430 747 Y N 1.010 121.310 120.300 -0.000 0.000 2.097 747 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 747 Y C 1.887 177.787 175.900 -0.000 0.000 1.152 747 Y CA 1.437 59.537 58.100 -0.000 0.000 1.136 747 Y CB -0.588 37.872 38.460 -0.000 0.000 0.975 747 Y HN 0.023 nan 8.280 nan 0.000 0.498 748 L N 0.205 121.335 121.223 -0.155 0.000 2.079 748 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 748 L C 2.127 178.888 176.870 -0.182 0.000 1.081 748 L CA 1.674 56.379 54.840 -0.225 0.000 0.752 748 L CB -1.048 40.968 42.059 -0.071 0.000 0.896 748 L HN 0.355 nan 8.230 nan 0.000 0.433 749 L N -1.311 119.851 121.223 -0.101 0.000 2.627 749 L HA 0.028 4.368 4.340 -0.000 0.000 0.233 749 L C -0.096 176.732 176.870 -0.071 0.000 1.144 749 L CA -0.118 54.681 54.840 -0.068 0.000 0.892 749 L CB -0.269 41.772 42.059 -0.030 0.000 1.039 749 L HN 0.235 nan 8.230 nan 0.000 0.442 750 D N 0.000 120.335 120.400 -0.109 0.000 6.856 750 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 750 D CA 0.000 53.955 54.000 -0.074 0.000 0.868 750 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683