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 3cvp_1_B DATA FIRST_RESID 5 DATA SEQUENCE NRASKL 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 5 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 5 N C 0.000 175.510 175.510 -0.000 0.000 1.280 5 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 5 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 6 R N 1.087 121.587 120.500 -0.000 0.000 2.590 6 R HA 0.848 5.188 4.340 -0.000 0.000 0.274 6 R C 0.760 177.060 176.300 -0.000 0.000 1.061 6 R CA 0.225 56.325 56.100 -0.000 0.000 1.081 6 R CB -0.847 29.453 30.300 -0.000 0.000 0.984 6 R HN 1.923 10.193 8.270 -0.000 0.000 0.448 7 A N 1.853 124.673 122.820 -0.000 0.000 2.388 7 A HA 0.537 4.857 4.320 -0.000 0.000 0.257 7 A C 0.121 177.705 177.584 -0.000 0.000 1.095 7 A CA -0.075 51.962 52.037 -0.000 0.000 0.791 7 A CB 0.434 19.434 19.000 -0.000 0.000 1.029 7 A HN 0.884 9.034 8.150 -0.000 0.000 0.489 8 S N 1.421 117.121 115.700 -0.000 0.000 2.593 8 S HA 0.530 5.000 4.470 -0.000 0.000 0.297 8 S C -0.431 174.169 174.600 -0.000 0.000 1.112 8 S CA -0.823 57.377 58.200 -0.000 0.000 1.043 8 S CB 1.128 64.328 63.200 -0.000 0.000 1.054 8 S HN 0.604 8.914 8.310 -0.000 0.000 0.516 9 K N 2.100 122.500 120.400 -0.000 0.000 2.244 9 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 9 K C -0.264 176.336 176.600 -0.000 0.000 0.951 9 K CA -0.431 55.856 56.287 -0.000 0.000 0.826 9 K CB 1.439 33.939 32.500 -0.000 0.000 1.108 9 K HN 0.494 8.744 8.250 -0.000 0.000 0.433 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502