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 3dct_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 0.000 176.215 176.300 -0.141 0.000 2.045 745 D CA 0.000 53.867 54.000 -0.221 0.000 0.868 745 D CB 0.000 40.632 40.800 -0.280 0.000 0.688 746 H N 0.035 119.115 119.070 0.017 0.000 2.677 746 H HA -0.188 4.368 4.556 0.000 0.000 0.321 746 H C 1.751 177.100 175.328 0.035 0.000 1.171 746 H CA 1.039 57.102 56.048 0.023 0.000 1.139 746 H CB -1.665 28.110 29.762 0.021 0.000 1.515 746 H HN 0.615 nan 8.280 nan 0.000 0.423 747 Q N 0.484 120.342 119.800 0.096 0.000 2.045 747 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 747 Q C 2.202 178.281 176.000 0.132 0.000 0.991 747 Q CA 1.889 57.743 55.803 0.085 0.000 0.851 747 Q CB -0.030 28.728 28.738 0.034 0.000 0.911 747 Q HN 0.661 nan 8.270 nan 0.000 0.418 748 L N 0.238 121.538 121.223 0.128 0.000 2.046 748 L HA -0.209 4.131 4.340 0.000 0.000 0.208 748 L C 2.388 179.357 176.870 0.166 0.000 1.077 748 L CA 0.935 55.876 54.840 0.169 0.000 0.747 748 L CB -0.428 41.703 42.059 0.120 0.000 0.896 748 L HN 0.269 nan 8.230 nan 0.000 0.432 749 L N -0.359 120.938 121.223 0.122 0.000 2.027 749 L HA -0.214 4.126 4.340 0.000 0.000 0.206 749 L C 3.391 180.298 176.870 0.061 0.000 1.074 749 L CA 1.453 56.333 54.840 0.067 0.000 0.745 749 L CB -0.830 41.248 42.059 0.032 0.000 0.898 749 L HN 0.239 nan 8.230 nan 0.000 0.433 750 R N -0.184 120.376 120.500 0.099 0.000 2.091 750 R HA -0.272 4.068 4.340 0.000 0.000 0.238 750 R C 2.028 178.391 176.300 0.106 0.000 1.136 750 R CA 2.047 58.200 56.100 0.089 0.000 0.959 750 R CB -2.026 28.339 30.300 0.108 0.000 0.856 750 R HN 0.558 nan 8.270 nan 0.000 0.437 751 Y N 0.965 121.278 120.300 0.022 0.000 2.242 751 Y HA 0.038 4.588 4.550 0.000 0.000 0.291 751 Y C 1.975 177.881 175.900 0.010 0.000 1.137 751 Y CA 1.528 59.637 58.100 0.015 0.000 1.181 751 Y CB -0.148 38.321 38.460 0.015 0.000 0.989 751 Y HN 0.158 nan 8.280 nan 0.000 0.527 752 L N -0.484 120.590 121.223 -0.249 0.000 2.156 752 L HA -0.158 4.182 4.340 0.000 0.000 0.208 752 L C 2.230 178.967 176.870 -0.221 0.000 1.095 752 L CA 0.811 55.443 54.840 -0.346 0.000 0.770 752 L CB -0.417 41.556 42.059 -0.143 0.000 0.914 752 L HN 0.258 nan 8.230 nan 0.000 0.439 753 L N -0.603 120.549 121.223 -0.119 0.000 2.376 753 L HA -0.125 4.215 4.340 0.000 0.000 0.219 753 L C 1.646 178.471 176.870 -0.074 0.000 1.133 753 L CA 0.637 55.431 54.840 -0.077 0.000 0.816 753 L CB -0.265 41.771 42.059 -0.038 0.000 0.933 753 L HN 0.273 nan 8.230 nan 0.000 0.449 754 D N -0.157 120.191 120.400 -0.086 0.000 2.338 754 D HA 0.030 4.670 4.640 0.000 0.000 0.208 754 D C 1.434 177.684 176.300 -0.084 0.000 0.997 754 D CA 0.442 54.411 54.000 -0.051 0.000 0.880 754 D CB 0.049 40.855 40.800 0.009 0.000 0.980 754 D HN 0.195 nan 8.370 nan 0.000 0.509 755 K N 0.000 120.284 120.400 -0.194 0.000 0.000 755 K HA 0.000 4.320 4.320 0.000 0.000 0.000 755 K CA 0.000 56.174 56.287 -0.189 0.000 0.000 755 K CB 0.000 32.279 32.500 -0.369 0.000 0.000 755 K HN 0.000 nan 8.250 nan 0.000 0.000