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 1cwd_1_P DATA FIRST_RESID 2 DATA SEQUENCE EGDXEEVL 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 2 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 2 E C 0.000 176.600 176.600 -0.000 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 2 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 3 G N 0.840 109.640 108.800 -0.000 0.000 3.718 3 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.224 3 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.224 3 G C 0.451 175.351 174.900 -0.000 0.000 1.328 3 G CA 1.089 46.189 45.100 -0.000 0.000 0.974 3 G HN 0.777 9.067 8.290 -0.000 0.000 0.579 7 E N 1.677 121.877 120.200 -0.000 0.000 2.313 7 E HA 0.493 4.843 4.350 -0.000 0.000 0.276 7 E C -0.530 176.070 176.600 -0.000 0.000 1.031 7 E CA -0.634 55.766 56.400 -0.000 0.000 0.857 7 E CB 1.435 31.135 29.700 -0.000 0.000 1.040 7 E HN 0.202 8.562 8.360 -0.000 0.000 0.408 8 V N 3.305 123.219 119.914 -0.000 0.000 2.864 8 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 8 V C -0.412 175.682 176.094 -0.000 0.000 1.073 8 V CA -0.921 61.379 62.300 -0.000 0.000 0.956 8 V CB 1.638 33.461 31.823 -0.000 0.000 1.023 8 V HN 0.513 8.703 8.190 -0.000 0.000 0.435 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502