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 3l3z_1_B DATA FIRST_RESID 735 DATA SEQUENCE NALLRYLLDR DD 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 735 N HA 0.000 nan 4.740 nan 0.000 0.220 735 N C 0.000 175.525 175.510 0.025 0.000 1.280 735 N CA 0.000 53.060 53.050 0.017 0.000 0.885 735 N CB 0.000 38.497 38.487 0.017 0.000 1.341 736 A N 0.470 123.301 122.820 0.019 0.000 1.877 736 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 736 A C 1.993 179.607 177.584 0.049 0.000 1.186 736 A CA 1.545 53.595 52.037 0.022 0.000 0.620 736 A CB -0.510 18.488 19.000 -0.003 0.000 0.822 736 A HN 0.296 nan 8.150 nan 0.000 0.443 737 L N -0.759 120.489 121.223 0.041 0.000 2.042 737 L HA -0.136 4.203 4.340 -0.000 0.000 0.210 737 L C 2.270 179.205 176.870 0.108 0.000 1.076 737 L CA 2.029 56.914 54.840 0.075 0.000 0.749 737 L CB -0.823 41.264 42.059 0.047 0.000 0.893 737 L HN 0.361 nan 8.230 nan 0.000 0.432 738 L N -0.554 120.710 121.223 0.068 0.000 2.012 738 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 738 L C 2.721 179.629 176.870 0.062 0.000 1.073 738 L CA 1.645 56.518 54.840 0.055 0.000 0.748 738 L CB -0.700 41.380 42.059 0.034 0.000 0.891 738 L HN 0.230 nan 8.230 nan 0.000 0.431 739 R N -1.498 119.045 120.500 0.072 0.000 2.091 739 R HA -0.241 4.099 4.340 -0.000 0.000 0.238 739 R C 2.247 178.612 176.300 0.108 0.000 1.136 739 R CA 1.903 58.047 56.100 0.073 0.000 0.959 739 R CB -1.063 29.279 30.300 0.071 0.000 0.856 739 R HN 0.451 nan 8.270 nan 0.000 0.437 740 Y N 1.464 121.764 120.300 -0.000 0.000 2.128 740 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 740 Y C 2.227 178.127 175.900 -0.000 0.000 1.154 740 Y CA 1.433 59.533 58.100 -0.000 0.000 1.149 740 Y CB -0.534 37.925 38.460 -0.000 0.000 0.976 740 Y HN -0.033 nan 8.280 nan 0.000 0.505 741 L N -0.858 120.365 121.223 0.001 0.000 2.131 741 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 741 L C 2.445 179.261 176.870 -0.090 0.000 1.092 741 L CA 1.055 55.846 54.840 -0.082 0.000 0.759 741 L CB -0.530 41.526 42.059 -0.005 0.000 0.903 741 L HN 0.283 nan 8.230 nan 0.000 0.435 742 L N -0.755 120.440 121.223 -0.047 0.000 2.044 742 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 742 L C 2.214 179.050 176.870 -0.058 0.000 1.075 742 L CA 1.019 55.835 54.840 -0.039 0.000 0.747 742 L CB -0.413 41.639 42.059 -0.011 0.000 0.903 742 L HN 0.266 nan 8.230 nan 0.000 0.435 743 D N 0.217 120.580 120.400 -0.062 0.000 2.117 743 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 743 D C 0.877 177.110 176.300 -0.113 0.000 0.982 743 D CA 0.577 54.541 54.000 -0.060 0.000 0.828 743 D CB -0.185 40.606 40.800 -0.014 0.000 0.967 743 D HN 0.339 nan 8.370 nan 0.000 0.464 744 R N 2.101 122.462 120.500 -0.231 0.000 2.458 744 R HA 0.052 4.392 4.340 -0.000 0.000 0.303 744 R C -0.562 175.642 176.300 -0.161 0.000 1.013 744 R CA -0.037 55.899 56.100 -0.273 0.000 1.026 744 R CB 0.047 30.031 30.300 -0.525 0.000 0.948 744 R HN -0.089 nan 8.270 nan 0.000 0.417 745 D N 2.273 122.609 120.400 -0.107 0.000 7.409 745 D HA -0.164 4.476 4.640 -0.000 0.000 0.261 745 D C -0.953 175.313 176.300 -0.056 0.000 2.013 745 D CA 2.047 56.005 54.000 -0.069 0.000 1.856 745 D CB -0.088 40.671 40.800 -0.067 0.000 0.826 745 D HN 0.922 nan 8.370 nan 0.000 0.520 746 D N 0.000 120.376 120.400 -0.039 0.000 6.856 746 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 746 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 746 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 746 D HN 0.000 nan 8.370 nan 0.000 0.683