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 3ook_1_B DATA FIRST_RESID 745 DATA SEQUENCE DHQLLRYLLD 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 745 D HA 0.000 nan 4.640 nan 0.000 0.175 745 D C 0.000 176.170 176.300 -0.216 0.000 2.045 745 D CA 0.000 53.843 54.000 -0.262 0.000 0.868 745 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 746 H N 0.579 119.659 119.070 0.017 0.000 2.826 746 H HA -0.151 4.405 4.556 0.000 0.000 0.306 746 H C 1.368 176.716 175.328 0.033 0.000 1.235 746 H CA 1.047 57.108 56.048 0.022 0.000 1.150 746 H CB -2.314 27.459 29.762 0.019 0.000 1.409 746 H HN 0.289 nan 8.280 nan 0.000 0.420 747 Q N 0.656 120.503 119.800 0.080 0.000 2.096 747 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 747 Q C 1.942 178.010 176.000 0.114 0.000 0.982 747 Q CA 1.827 57.677 55.803 0.079 0.000 0.850 747 Q CB 0.070 28.828 28.738 0.034 0.000 0.901 747 Q HN 0.768 nan 8.270 nan 0.000 0.422 748 L N -0.005 121.278 121.223 0.100 0.000 2.056 748 L HA -0.192 4.149 4.340 0.001 0.000 0.207 748 L C 2.428 179.391 176.870 0.155 0.000 1.078 748 L CA 0.407 55.319 54.840 0.120 0.000 0.749 748 L CB -0.366 41.738 42.059 0.076 0.000 0.901 748 L HN 0.294 nan 8.230 nan 0.000 0.433 749 L N 0.140 121.440 121.223 0.128 0.000 2.046 749 L HA -0.203 4.138 4.340 0.001 0.000 0.208 749 L C 2.737 179.656 176.870 0.081 0.000 1.077 749 L CA 1.675 56.573 54.840 0.095 0.000 0.747 749 L CB -0.587 41.522 42.059 0.083 0.000 0.896 749 L HN 0.114 nan 8.230 nan 0.000 0.432 750 R N -2.031 118.532 120.500 0.105 0.000 2.091 750 R HA -0.263 4.077 4.340 0.001 0.000 0.238 750 R C 2.404 178.748 176.300 0.073 0.000 1.136 750 R CA 1.974 58.122 56.100 0.080 0.000 0.959 750 R CB -0.569 29.790 30.300 0.098 0.000 0.856 750 R HN 0.498 nan 8.270 nan 0.000 0.437 751 Y N 0.946 121.259 120.300 0.023 0.000 2.163 751 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 751 Y C 1.818 177.725 175.900 0.011 0.000 1.136 751 Y CA 1.655 59.764 58.100 0.015 0.000 1.147 751 Y CB -0.250 38.219 38.460 0.014 0.000 0.987 751 Y HN 0.025 nan 8.280 nan 0.000 0.509 752 L N -0.434 120.786 121.223 -0.004 0.000 2.131 752 L HA -0.244 4.097 4.340 0.001 0.000 0.210 752 L C 2.306 179.108 176.870 -0.114 0.000 1.092 752 L CA 1.100 55.904 54.840 -0.060 0.000 0.759 752 L CB -0.482 41.605 42.059 0.048 0.000 0.903 752 L HN 0.328 nan 8.230 nan 0.000 0.435 753 L N -0.872 120.299 121.223 -0.087 0.000 2.127 753 L HA -0.108 4.233 4.340 0.001 0.000 0.203 753 L C 1.674 178.481 176.870 -0.106 0.000 1.080 753 L CA 0.830 55.625 54.840 -0.075 0.000 0.768 753 L CB -0.288 41.747 42.059 -0.040 0.000 0.924 753 L HN 0.187 nan 8.230 nan 0.000 0.444 754 D N -0.078 120.240 120.400 -0.138 0.000 2.355 754 D HA -0.032 4.608 4.640 0.001 0.000 0.218 754 D C 0.773 176.950 176.300 -0.205 0.000 1.004 754 D CA 0.306 54.225 54.000 -0.135 0.000 0.880 754 D CB 0.002 40.753 40.800 -0.083 0.000 0.911 754 D HN 0.402 nan 8.370 nan 0.000 0.528 755 K N 0.988 121.180 120.400 -0.346 0.000 2.136 755 K HA 0.151 4.472 4.320 0.001 0.000 0.237 755 K C 0.005 176.502 176.600 -0.172 0.000 1.048 755 K CA -0.415 55.659 56.287 -0.355 0.000 0.880 755 K CB 0.623 32.783 32.500 -0.566 0.000 1.105 755 K HN -0.223 nan 8.250 nan 0.000 0.507 756 D N 0.000 120.330 120.400 -0.116 0.000 6.856 756 D HA 0.000 4.640 4.640 0.001 0.000 0.175 756 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 756 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 756 D HN 0.000 nan 8.370 nan 0.000 0.683