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 1oj5_1_B DATA FIRST_RESID 795 DATA SEQUENCE LPPTEQDLTK LLLE 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 795 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 795 L C 0.000 176.870 176.870 -0.000 0.000 1.165 795 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 795 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 796 P HA 0.417 4.837 4.420 -0.000 0.000 0.269 796 P C -2.605 174.695 177.300 -0.000 0.000 1.215 796 P CA -0.605 62.495 63.100 -0.000 0.000 0.780 796 P CB -0.079 31.621 31.700 -0.000 0.000 0.898 797 P HA 0.060 4.480 4.420 -0.000 0.000 0.276 797 P C -0.198 177.102 177.300 -0.000 0.000 1.235 797 P CA -0.270 62.830 63.100 -0.000 0.000 0.772 797 P CB 0.499 32.199 31.700 -0.000 0.000 0.871 798 T N -0.949 113.605 114.554 -0.000 0.000 2.788 798 T HA 0.041 4.391 4.350 -0.000 0.000 0.287 798 T C 1.246 175.946 174.700 -0.000 0.000 1.007 798 T CA -0.463 61.637 62.100 -0.000 0.000 1.005 798 T CB 0.833 69.701 68.868 -0.000 0.000 1.012 798 T HN 0.428 8.668 8.240 -0.000 0.000 0.530 799 E N 0.203 120.403 120.200 -0.000 0.000 2.097 799 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 799 E C 2.015 178.615 176.600 -0.000 0.000 1.000 799 E CA 1.879 58.279 56.400 -0.000 0.000 0.804 799 E CB -0.232 29.468 29.700 -0.000 0.000 0.740 799 E HN 0.846 9.206 8.360 -0.000 0.000 0.454 800 Q N 0.027 119.827 119.800 -0.000 0.000 2.079 800 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 800 Q C 1.783 177.783 176.000 -0.000 0.000 0.974 800 Q CA 1.693 57.496 55.803 -0.000 0.000 0.840 800 Q CB 0.065 28.802 28.738 -0.000 0.000 0.898 800 Q HN 0.214 8.484 8.270 -0.000 0.000 0.430 801 D N 0.164 120.564 120.400 -0.000 0.000 2.116 801 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 801 D C 1.771 178.071 176.300 -0.000 0.000 0.998 801 D CA 1.204 55.205 54.000 -0.000 0.000 0.836 801 D CB -0.132 40.668 40.800 -0.000 0.000 0.951 801 D HN 0.324 8.694 8.370 -0.000 0.000 0.449 802 L N 0.314 121.537 121.223 -0.000 0.000 2.131 802 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 802 L C 2.509 179.379 176.870 -0.000 0.000 1.087 802 L CA 0.937 55.777 54.840 -0.000 0.000 0.767 802 L CB -0.564 41.495 42.059 -0.000 0.000 0.917 802 L HN -0.011 8.219 8.230 -0.000 0.000 0.441 803 T N -0.805 113.749 114.554 -0.000 0.000 2.720 803 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 803 T C 2.144 176.844 174.700 -0.000 0.000 1.037 803 T CA 1.821 63.921 62.100 -0.000 0.000 1.144 803 T CB -0.176 68.692 68.868 -0.000 0.000 0.864 803 T HN 0.116 8.356 8.240 -0.000 0.000 0.444 804 K N 0.795 121.195 120.400 -0.000 0.000 2.026 804 K HA 0.054 4.374 4.320 -0.000 0.000 0.208 804 K C 2.411 179.011 176.600 -0.000 0.000 1.048 804 K CA 0.896 57.183 56.287 -0.000 0.000 0.929 804 K CB -0.972 31.528 32.500 -0.000 0.000 0.713 804 K HN 0.514 8.764 8.250 -0.000 0.000 0.439 805 L N 0.253 121.476 121.223 -0.000 0.000 2.083 805 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 805 L C 2.529 179.399 176.870 -0.000 0.000 1.083 805 L CA 1.313 56.153 54.840 -0.000 0.000 0.752 805 L CB -0.327 41.732 42.059 -0.000 0.000 0.899 805 L HN 0.209 8.439 8.230 -0.000 0.000 0.433 806 L N -0.708 120.515 121.223 -0.000 0.000 2.478 806 L HA -0.116 4.224 4.340 -0.000 0.000 0.223 806 L C 2.414 179.284 176.870 -0.000 0.000 1.140 806 L CA 0.388 55.228 54.840 -0.000 0.000 0.842 806 L CB -0.351 41.708 42.059 -0.000 0.000 0.953 806 L HN 0.302 8.532 8.230 -0.000 0.000 0.452 807 L N -1.755 119.468 121.223 -0.000 0.000 2.349 807 L HA 0.186 4.526 4.340 -0.000 0.000 0.200 807 L C 1.517 178.387 176.870 -0.000 0.000 1.064 807 L CA 0.402 55.242 54.840 -0.000 0.000 0.821 807 L CB -0.699 41.360 42.059 -0.000 0.000 1.027 807 L HN 0.051 8.281 8.230 -0.000 0.000 0.476 808 E N 0.000 120.200 120.200 -0.000 0.000 2.725 808 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 808 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 808 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 808 E HN 0.000 8.360 8.360 -0.000 0.000 0.440