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 2cio_1_B DATA FIRST_RESID 78 DATA SEQUENCE GGTXXXXXXX XXXXXXXLSL A 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 78 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 78 G C 0.000 174.900 174.900 -0.000 0.000 0.946 78 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 79 G N -2.068 106.732 108.800 -0.000 0.000 3.322 79 G HA2 0.602 4.562 3.960 -0.000 0.000 0.686 79 G HA3 0.602 4.562 3.960 -0.000 0.000 0.686 79 G C -0.033 174.867 174.900 -0.000 0.000 1.015 79 G CA 0.983 46.083 45.100 -0.000 0.000 0.826 79 G HN 2.922 11.212 8.290 -0.000 0.000 0.538 96 S N 2.875 118.575 115.700 -0.000 0.000 2.610 96 S HA 0.341 4.811 4.470 -0.000 0.000 0.273 96 S C 0.688 175.288 174.600 -0.000 0.000 1.274 96 S CA -0.611 57.589 58.200 -0.000 0.000 1.023 96 S CB 1.968 65.168 63.200 -0.000 0.000 0.962 96 S HN 0.590 8.900 8.310 -0.000 0.000 0.523 97 L N 1.214 122.437 121.223 -0.000 0.000 2.156 97 L HA 0.358 4.698 4.340 -0.000 0.000 0.208 97 L C 0.620 177.490 176.870 -0.000 0.000 1.095 97 L CA 1.643 56.483 54.840 -0.000 0.000 0.770 97 L CB -0.991 41.068 42.059 -0.000 0.000 0.914 97 L HN 0.924 9.154 8.230 -0.000 0.000 0.439 98 A N 0.000 122.820 122.820 -0.000 0.000 2.254 98 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 98 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 98 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 98 A HN 0.000 8.150 8.150 -0.000 0.000 0.486