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 1zdt_1_P DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD KD 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 0.000 176.608 176.600 0.014 0.000 1.382 741 E CA 0.000 56.406 56.400 0.010 0.000 0.976 741 E CB 0.000 29.707 29.700 0.011 0.000 0.812 742 N N 1.380 120.090 118.700 0.017 0.000 2.406 742 N HA 0.288 5.028 4.740 -0.000 0.000 0.251 742 N C 0.427 175.957 175.510 0.032 0.000 1.069 742 N CA 0.582 53.645 53.050 0.022 0.000 0.947 742 N CB 1.454 39.955 38.487 0.022 0.000 1.111 742 N HN 0.658 nan 8.380 nan 0.000 0.497 743 A N 4.018 126.856 122.820 0.030 0.000 1.969 743 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 743 A C 1.905 179.535 177.584 0.076 0.000 1.169 743 A CA 0.771 52.832 52.037 0.039 0.000 0.635 743 A CB -0.293 18.715 19.000 0.013 0.000 0.810 743 A HN 0.644 nan 8.150 nan 0.000 0.445 744 L N -0.286 120.981 121.223 0.073 0.000 2.027 744 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 744 L C 2.255 179.200 176.870 0.125 0.000 1.074 744 L CA 1.597 56.509 54.840 0.121 0.000 0.745 744 L CB -0.443 41.666 42.059 0.082 0.000 0.898 744 L HN 0.387 nan 8.230 nan 0.000 0.433 745 L N -0.747 120.519 121.223 0.071 0.000 2.046 745 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 745 L C 2.802 179.700 176.870 0.047 0.000 1.077 745 L CA 1.482 56.349 54.840 0.046 0.000 0.747 745 L CB -0.549 41.526 42.059 0.028 0.000 0.896 745 L HN 0.312 nan 8.230 nan 0.000 0.432 746 R N -0.691 119.847 120.500 0.063 0.000 2.091 746 R HA -0.256 4.084 4.340 -0.000 0.000 0.238 746 R C 2.479 178.834 176.300 0.092 0.000 1.136 746 R CA 1.828 57.965 56.100 0.063 0.000 0.959 746 R CB -0.403 29.934 30.300 0.063 0.000 0.856 746 R HN 0.283 nan 8.270 nan 0.000 0.437 747 Y N 1.026 121.326 120.300 -0.000 0.000 2.181 747 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 747 Y C 1.703 177.603 175.900 -0.000 0.000 1.146 747 Y CA 1.542 59.642 58.100 -0.000 0.000 1.164 747 Y CB -0.238 38.222 38.460 -0.000 0.000 0.982 747 Y HN 0.034 nan 8.280 nan 0.000 0.515 748 L N -0.694 120.429 121.223 -0.166 0.000 2.313 748 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 748 L C 2.083 178.852 176.870 -0.168 0.000 1.119 748 L CA 0.640 55.328 54.840 -0.253 0.000 0.809 748 L CB -0.315 41.683 42.059 -0.101 0.000 0.933 748 L HN 0.254 nan 8.230 nan 0.000 0.449 749 L N -1.076 120.091 121.223 -0.093 0.000 2.307 749 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 749 L C 1.868 178.703 176.870 -0.059 0.000 1.099 749 L CA 0.402 55.206 54.840 -0.060 0.000 0.816 749 L CB -0.196 41.847 42.059 -0.026 0.000 0.952 749 L HN 0.134 nan 8.230 nan 0.000 0.455 750 D N 0.148 120.513 120.400 -0.057 0.000 2.110 750 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 750 D C 0.480 176.742 176.300 -0.063 0.000 0.975 750 D CA 1.169 55.150 54.000 -0.031 0.000 0.839 750 D CB 0.342 41.152 40.800 0.017 0.000 0.996 750 D HN -0.107 nan 8.370 nan 0.000 0.464 751 K N 0.015 120.328 120.400 -0.146 0.000 2.545 751 K HA 0.294 4.614 4.320 -0.000 0.000 0.287 751 K C -2.035 174.259 176.600 -0.510 0.000 1.074 751 K CA -0.171 55.987 56.287 -0.215 0.000 1.048 751 K CB 0.692 33.138 32.500 -0.090 0.000 1.384 751 K HN 0.019 nan 8.250 nan 0.000 0.440 752 D N 0.000 120.115 120.400 -0.475 0.000 6.856 752 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 752 D CA 0.000 53.765 54.000 -0.391 0.000 0.868 752 D CB 0.000 40.659 40.800 -0.235 0.000 0.688 752 D HN 0.000 nan 8.370 nan 0.000 0.683