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 3dcu_1_B DATA FIRST_RESID 745 DATA SEQUENCE DHQLLRYLLD 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 745 D HA 0.000 nan 4.640 nan 0.000 0.175 745 D C 0.000 176.238 176.300 -0.104 0.000 2.045 745 D CA 0.000 53.894 54.000 -0.177 0.000 0.868 745 D CB 0.000 40.654 40.800 -0.243 0.000 0.688 746 H N -0.167 118.912 119.070 0.016 0.000 2.748 746 H HA -0.172 4.384 4.556 -0.000 0.000 0.322 746 H C 1.697 177.046 175.328 0.034 0.000 1.208 746 H CA 1.021 57.083 56.048 0.023 0.000 1.151 746 H CB -1.831 27.944 29.762 0.022 0.000 1.505 746 H HN 0.604 nan 8.280 nan 0.000 0.429 747 Q N 0.442 120.294 119.800 0.087 0.000 2.061 747 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 747 Q C 2.136 178.211 176.000 0.125 0.000 0.984 747 Q CA 1.802 57.651 55.803 0.076 0.000 0.846 747 Q CB 0.009 28.759 28.738 0.021 0.000 0.902 747 Q HN 0.654 nan 8.270 nan 0.000 0.421 748 L N 0.224 121.522 121.223 0.124 0.000 2.056 748 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 748 L C 2.391 179.372 176.870 0.184 0.000 1.078 748 L CA 0.900 55.843 54.840 0.172 0.000 0.749 748 L CB -0.440 41.692 42.059 0.121 0.000 0.901 748 L HN 0.246 nan 8.230 nan 0.000 0.433 749 L N -0.305 121.001 121.223 0.138 0.000 2.005 749 L HA -0.248 4.092 4.340 -0.000 0.000 0.207 749 L C 3.413 180.327 176.870 0.074 0.000 1.072 749 L CA 1.674 56.565 54.840 0.085 0.000 0.744 749 L CB -0.865 41.229 42.059 0.058 0.000 0.895 749 L HN 0.245 nan 8.230 nan 0.000 0.433 750 R N -0.138 120.425 120.500 0.105 0.000 2.097 750 R HA -0.303 4.037 4.340 -0.000 0.000 0.236 750 R C 2.081 178.446 176.300 0.107 0.000 1.135 750 R CA 2.219 58.373 56.100 0.090 0.000 0.934 750 R CB -2.224 28.140 30.300 0.107 0.000 0.846 750 R HN 0.517 nan 8.270 nan 0.000 0.431 751 Y N 1.445 121.759 120.300 0.023 0.000 2.069 751 Y HA -0.250 4.300 4.550 -0.000 0.000 0.278 751 Y C 2.195 178.102 175.900 0.011 0.000 1.175 751 Y CA 2.204 60.314 58.100 0.016 0.000 1.134 751 Y CB -0.581 37.888 38.460 0.016 0.000 0.965 751 Y HN 0.207 nan 8.280 nan 0.000 0.498 752 L N -0.498 120.586 121.223 -0.231 0.000 2.046 752 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 752 L C 2.558 179.300 176.870 -0.213 0.000 1.077 752 L CA 1.391 56.030 54.840 -0.336 0.000 0.747 752 L CB -0.633 41.350 42.059 -0.127 0.000 0.896 752 L HN 0.300 nan 8.230 nan 0.000 0.432 753 L N -0.612 120.548 121.223 -0.105 0.000 2.275 753 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 753 L C 1.722 178.550 176.870 -0.070 0.000 1.119 753 L CA 0.809 55.608 54.840 -0.069 0.000 0.790 753 L CB -0.361 41.679 42.059 -0.031 0.000 0.919 753 L HN 0.314 nan 8.230 nan 0.000 0.443 754 D N -0.333 120.018 120.400 -0.082 0.000 2.355 754 D HA 0.035 4.675 4.640 -0.000 0.000 0.206 754 D C 1.413 177.660 176.300 -0.089 0.000 1.010 754 D CA 0.432 54.401 54.000 -0.051 0.000 0.875 754 D CB 0.107 40.913 40.800 0.010 0.000 0.966 754 D HN 0.210 nan 8.370 nan 0.000 0.512 755 K N 0.000 120.278 120.400 -0.204 0.000 0.000 755 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 755 K CA 0.000 56.164 56.287 -0.205 0.000 0.000 755 K CB 0.000 32.271 32.500 -0.382 0.000 0.000 755 K HN 0.000 nan 8.250 nan 0.000 0.000