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 1rdt_1_E DATA FIRST_RESID 67 DATA SEQUENCE KQLSELL 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 67 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 67 K C 0.000 176.600 176.600 -0.000 0.000 0.988 67 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 67 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 68 Q N 0.719 120.519 119.800 -0.000 0.000 2.079 68 Q HA 0.375 4.715 4.340 -0.000 0.000 0.200 68 Q C 2.836 178.836 176.000 -0.000 0.000 0.974 68 Q CA 3.454 59.257 55.803 -0.000 0.000 0.840 68 Q CB -1.514 27.224 28.738 -0.000 0.000 0.898 68 Q HN 1.651 9.921 8.270 -0.000 0.000 0.430 69 L N 0.122 121.345 121.223 -0.000 0.000 2.131 69 L HA 0.207 4.547 4.340 -0.000 0.000 0.210 69 L C 2.896 179.766 176.870 -0.000 0.000 1.092 69 L CA 2.859 57.699 54.840 -0.000 0.000 0.759 69 L CB -1.904 40.155 42.059 -0.000 0.000 0.903 69 L HN 0.807 9.037 8.230 -0.000 0.000 0.435 70 S N -0.223 115.477 115.700 -0.000 0.000 2.383 70 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 70 S C 2.270 176.870 174.600 -0.000 0.000 1.026 70 S CA 2.198 60.398 58.200 -0.000 0.000 0.981 70 S CB -0.528 62.672 63.200 -0.000 0.000 0.818 70 S HN 0.928 9.238 8.310 -0.000 0.000 0.472 71 E N 0.733 120.933 120.200 -0.000 0.000 2.046 71 E HA 0.239 4.589 4.350 -0.000 0.000 0.190 71 E C 2.496 179.096 176.600 -0.000 0.000 0.982 71 E CA 1.602 58.002 56.400 -0.000 0.000 0.800 71 E CB -1.820 27.880 29.700 -0.000 0.000 0.756 71 E HN 1.201 9.561 8.360 -0.000 0.000 0.449 72 L N 0.033 121.256 121.223 -0.000 0.000 2.197 72 L HA 0.368 4.708 4.340 -0.000 0.000 0.215 72 L C 2.306 179.176 176.870 -0.000 0.000 1.095 72 L CA 2.499 57.339 54.840 -0.000 0.000 0.764 72 L CB -2.116 39.943 42.059 -0.000 0.000 0.897 72 L HN 0.928 9.158 8.230 -0.000 0.000 0.436 73 L N 0.000 121.223 121.223 -0.000 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 73 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 73 L HN 0.000 8.230 8.230 -0.000 0.000 0.502