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 3oki_1_D DATA FIRST_RESID 746 DATA SEQUENCE HQLLRYLLDK 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 746 H HA 0.000 nan 4.556 nan 0.000 0.296 746 H C 0.000 175.346 175.328 0.030 0.000 0.993 746 H CA 0.000 56.060 56.048 0.020 0.000 1.023 746 H CB 0.000 29.773 29.762 0.019 0.000 1.292 747 Q N 0.620 120.488 119.800 0.113 0.000 2.119 747 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 747 Q C 1.760 177.833 176.000 0.123 0.000 0.972 747 Q CA 1.207 57.065 55.803 0.093 0.000 0.847 747 Q CB 0.329 29.096 28.738 0.049 0.000 0.903 747 Q HN 0.599 nan 8.270 nan 0.000 0.433 748 L N 0.336 121.628 121.223 0.114 0.000 2.083 748 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 748 L C 2.275 179.240 176.870 0.159 0.000 1.083 748 L CA 0.916 55.836 54.840 0.132 0.000 0.752 748 L CB -0.428 41.684 42.059 0.088 0.000 0.899 748 L HN 0.275 nan 8.230 nan 0.000 0.433 749 L N -0.758 120.535 121.223 0.116 0.000 2.056 749 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 749 L C 2.840 179.755 176.870 0.074 0.000 1.078 749 L CA 1.163 56.047 54.840 0.073 0.000 0.749 749 L CB -0.461 41.616 42.059 0.030 0.000 0.901 749 L HN 0.188 nan 8.230 nan 0.000 0.433 750 R N -0.971 119.589 120.500 0.100 0.000 2.091 750 R HA -0.240 4.100 4.340 -0.000 0.000 0.238 750 R C 2.350 178.704 176.300 0.089 0.000 1.136 750 R CA 1.960 58.110 56.100 0.083 0.000 0.959 750 R CB -0.460 29.895 30.300 0.091 0.000 0.856 750 R HN 0.286 nan 8.270 nan 0.000 0.437 751 Y N 1.289 121.600 120.300 0.019 0.000 2.145 751 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 751 Y C 1.841 177.747 175.900 0.009 0.000 1.145 751 Y CA 1.529 59.637 58.100 0.013 0.000 1.148 751 Y CB -0.369 38.099 38.460 0.013 0.000 0.981 751 Y HN -0.036 nan 8.280 nan 0.000 0.507 752 L N -0.284 120.887 121.223 -0.087 0.000 2.191 752 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 752 L C 2.341 179.109 176.870 -0.169 0.000 1.103 752 L CA 1.066 55.802 54.840 -0.174 0.000 0.769 752 L CB -0.489 41.566 42.059 -0.006 0.000 0.908 752 L HN 0.336 nan 8.230 nan 0.000 0.438 753 L N -0.864 120.296 121.223 -0.105 0.000 2.270 753 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 753 L C 0.453 177.266 176.870 -0.094 0.000 1.104 753 L CA 0.542 55.336 54.840 -0.077 0.000 0.804 753 L CB -0.016 42.022 42.059 -0.035 0.000 0.937 753 L HN 0.202 nan 8.230 nan 0.000 0.450 754 D N 0.943 121.268 120.400 -0.125 0.000 3.058 754 D HA 0.196 4.836 4.640 -0.000 0.000 0.272 754 D C -0.284 175.927 176.300 -0.148 0.000 1.350 754 D CA 0.167 54.106 54.000 -0.101 0.000 0.863 754 D CB 0.322 41.093 40.800 -0.048 0.000 1.064 754 D HN 0.278 nan 8.370 nan 0.000 0.488 755 K N 0.000 120.290 120.400 -0.184 0.000 2.780 755 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 755 K CA 0.000 56.180 56.287 -0.178 0.000 0.838 755 K CB 0.000 32.321 32.500 -0.298 0.000 1.064 755 K HN 0.000 nan 8.250 nan 0.000 0.543