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 1zdu_1_P DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD K 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 0.011 0.000 1.382 741 E CA 0.000 56.406 56.400 0.009 0.000 0.976 741 E CB 0.000 29.706 29.700 0.009 0.000 0.812 742 N N 1.093 119.803 118.700 0.016 0.000 2.804 742 N HA 0.379 5.119 4.740 -0.000 0.000 0.251 742 N C 0.256 175.784 175.510 0.030 0.000 1.250 742 N CA 0.533 53.595 53.050 0.020 0.000 0.820 742 N CB 1.525 40.024 38.487 0.020 0.000 1.156 742 N HN 0.180 nan 8.380 nan 0.000 0.512 743 A N 1.623 124.459 122.820 0.027 0.000 1.933 743 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 743 A C 1.977 179.600 177.584 0.065 0.000 1.175 743 A CA 1.024 53.083 52.037 0.037 0.000 0.628 743 A CB -0.146 18.863 19.000 0.016 0.000 0.814 743 A HN 0.489 nan 8.150 nan 0.000 0.444 744 L N -0.444 120.811 121.223 0.052 0.000 2.056 744 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 744 L C 2.197 179.135 176.870 0.114 0.000 1.078 744 L CA 1.505 56.394 54.840 0.081 0.000 0.749 744 L CB -0.646 41.438 42.059 0.042 0.000 0.901 744 L HN 0.420 nan 8.230 nan 0.000 0.433 745 L N -0.539 120.726 121.223 0.070 0.000 2.046 745 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 745 L C 2.805 179.709 176.870 0.056 0.000 1.077 745 L CA 1.683 56.556 54.840 0.055 0.000 0.747 745 L CB -0.313 41.766 42.059 0.033 0.000 0.896 745 L HN 0.385 nan 8.230 nan 0.000 0.432 746 R N -1.215 119.323 120.500 0.064 0.000 2.081 746 R HA -0.266 4.074 4.340 -0.000 0.000 0.235 746 R C 2.393 178.736 176.300 0.072 0.000 1.131 746 R CA 1.875 58.009 56.100 0.056 0.000 0.960 746 R CB -0.549 29.785 30.300 0.057 0.000 0.856 746 R HN 0.348 nan 8.270 nan 0.000 0.436 747 Y N 1.112 121.412 120.300 -0.000 0.000 2.165 747 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 747 Y C 1.716 177.616 175.900 -0.000 0.000 1.155 747 Y CA 1.740 59.840 58.100 -0.000 0.000 1.164 747 Y CB -0.180 38.281 38.460 -0.000 0.000 0.978 747 Y HN 0.055 nan 8.280 nan 0.000 0.513 748 L N -0.552 120.659 121.223 -0.019 0.000 2.291 748 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 748 L C 2.000 178.803 176.870 -0.111 0.000 1.120 748 L CA 0.689 55.475 54.840 -0.090 0.000 0.799 748 L CB -0.325 41.751 42.059 0.028 0.000 0.925 748 L HN 0.257 nan 8.230 nan 0.000 0.446 749 L N -1.111 120.066 121.223 -0.075 0.000 2.509 749 L HA -0.002 4.338 4.340 -0.000 0.000 0.222 749 L C 1.587 178.408 176.870 -0.082 0.000 1.123 749 L CA 0.311 55.115 54.840 -0.061 0.000 0.856 749 L CB -0.151 41.892 42.059 -0.027 0.000 0.985 749 L HN 0.218 nan 8.230 nan 0.000 0.456 750 D N -0.381 119.945 120.400 -0.124 0.000 2.566 750 D HA 0.156 4.796 4.640 -0.000 0.000 0.253 750 D C 0.608 176.811 176.300 -0.161 0.000 0.992 750 D CA 0.656 54.587 54.000 -0.116 0.000 0.940 750 D CB 0.959 41.707 40.800 -0.087 0.000 1.095 750 D HN 0.059 nan 8.370 nan 0.000 0.480 751 K N 0.000 120.221 120.400 -0.298 0.000 0.000 751 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 751 K CA 0.000 56.107 56.287 -0.300 0.000 0.000 751 K CB 0.000 32.399 32.500 -0.168 0.000 0.000 751 K HN 0.000 nan 8.250 nan 0.000 0.000