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 3omm_1_B DATA FIRST_RESID 744 DATA SEQUENCE KDHQLLRYLL DKD 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 744 K HA 0.000 nan 4.320 nan 0.000 0.191 744 K C 0.000 176.560 176.600 -0.067 0.000 0.988 744 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 744 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 745 D N 0.857 121.176 120.400 -0.135 0.000 2.117 745 D HA -0.052 4.591 4.640 0.004 0.000 0.198 745 D C 0.436 176.464 176.300 -0.453 0.000 0.982 745 D CA 1.589 55.397 54.000 -0.321 0.000 0.828 745 D CB -0.011 40.526 40.800 -0.438 0.000 0.967 745 D HN 0.353 nan 8.370 nan 0.000 0.464 746 H N -0.397 118.684 119.070 0.018 0.000 2.534 746 H HA 0.208 4.767 4.556 0.004 0.000 0.250 746 H C 1.157 176.505 175.328 0.034 0.000 1.256 746 H CA -0.255 55.806 56.048 0.022 0.000 1.000 746 H CB 0.643 30.417 29.762 0.020 0.000 1.801 746 H HN -0.031 nan 8.280 nan 0.000 0.569 747 Q N 1.080 120.931 119.800 0.084 0.000 2.062 747 Q HA -0.194 4.149 4.340 0.004 0.000 0.209 747 Q C 1.325 177.394 176.000 0.116 0.000 0.996 747 Q CA 1.903 57.754 55.803 0.079 0.000 0.859 747 Q CB 0.027 28.785 28.738 0.034 0.000 0.920 747 Q HN 0.629 nan 8.270 nan 0.000 0.415 748 L N -0.231 121.053 121.223 0.102 0.000 2.056 748 L HA -0.155 4.187 4.340 0.004 0.000 0.207 748 L C 2.455 179.416 176.870 0.152 0.000 1.078 748 L CA 0.432 55.342 54.840 0.117 0.000 0.749 748 L CB -0.421 41.680 42.059 0.070 0.000 0.901 748 L HN 0.347 nan 8.230 nan 0.000 0.433 749 L N 0.185 121.485 121.223 0.128 0.000 2.017 749 L HA -0.195 4.148 4.340 0.004 0.000 0.208 749 L C 2.726 179.647 176.870 0.085 0.000 1.073 749 L CA 1.683 56.580 54.840 0.094 0.000 0.745 749 L CB -0.622 41.481 42.059 0.073 0.000 0.894 749 L HN 0.107 nan 8.230 nan 0.000 0.432 750 R N -2.028 118.537 120.500 0.108 0.000 2.091 750 R HA -0.271 4.071 4.340 0.004 0.000 0.238 750 R C 2.390 178.733 176.300 0.071 0.000 1.136 750 R CA 2.039 58.188 56.100 0.081 0.000 0.959 750 R CB -0.597 29.760 30.300 0.096 0.000 0.856 750 R HN 0.497 nan 8.270 nan 0.000 0.437 751 Y N 0.978 121.292 120.300 0.023 0.000 2.114 751 Y HA -0.195 4.356 4.550 0.000 0.000 0.284 751 Y C 1.878 177.785 175.900 0.011 0.000 1.143 751 Y CA 1.846 59.955 58.100 0.015 0.000 1.135 751 Y CB -0.286 38.183 38.460 0.014 0.000 0.980 751 Y HN 0.024 nan 8.280 nan 0.000 0.499 752 L N -0.472 120.789 121.223 0.064 0.000 2.127 752 L HA -0.255 4.088 4.340 0.004 0.000 0.211 752 L C 2.344 179.164 176.870 -0.085 0.000 1.089 752 L CA 1.198 56.034 54.840 -0.005 0.000 0.757 752 L CB -0.564 41.535 42.059 0.067 0.000 0.899 752 L HN 0.321 nan 8.230 nan 0.000 0.434 753 L N -0.756 120.427 121.223 -0.066 0.000 2.131 753 L HA -0.114 4.229 4.340 0.004 0.000 0.206 753 L C 1.577 178.387 176.870 -0.100 0.000 1.087 753 L CA 0.771 55.572 54.840 -0.065 0.000 0.767 753 L CB -0.251 41.788 42.059 -0.034 0.000 0.917 753 L HN 0.228 nan 8.230 nan 0.000 0.441 754 D N -0.353 119.960 120.400 -0.144 0.000 2.350 754 D HA -0.010 4.632 4.640 0.004 0.000 0.213 754 D C 0.816 176.978 176.300 -0.230 0.000 1.031 754 D CA 0.232 54.141 54.000 -0.151 0.000 0.861 754 D CB 0.096 40.837 40.800 -0.100 0.000 0.926 754 D HN 0.408 nan 8.370 nan 0.000 0.520 755 K N 0.688 120.866 120.400 -0.370 0.000 2.273 755 K HA 0.158 4.480 4.320 0.004 0.000 0.240 755 K C 0.129 176.622 176.600 -0.178 0.000 1.056 755 K CA -0.401 55.664 56.287 -0.370 0.000 0.910 755 K CB 0.885 33.053 32.500 -0.553 0.000 1.196 755 K HN -0.262 nan 8.250 nan 0.000 0.509 756 D N 0.000 120.329 120.400 -0.118 0.000 0.000 756 D HA 0.000 4.643 4.640 0.004 0.000 0.000 756 D CA 0.000 53.960 54.000 -0.066 0.000 0.000 756 D CB 0.000 40.765 40.800 -0.058 0.000 0.000 756 D HN 0.000 nan 8.370 nan 0.000 0.000