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 3ibc_1_E DATA FIRST_RESID 702 DATA SEQUENCE YVAD 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 702 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 702 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 702 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 702 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 703 V N 1.394 121.411 119.914 0.171 0.000 3.156 703 V HA 0.941 5.061 4.120 0.000 0.000 0.311 703 V C -0.471 175.664 176.094 0.068 0.000 1.208 703 V CA -1.060 61.294 62.300 0.090 0.000 1.063 703 V CB 2.040 33.897 31.823 0.058 0.000 1.098 703 V HN 0.702 nan 8.190 nan 0.000 0.452 704 A N 0.144 122.988 122.820 0.041 0.000 2.356 704 A HA 0.833 5.153 4.320 0.000 0.000 0.323 704 A C -1.164 176.433 177.584 0.022 0.000 1.119 704 A CA -0.443 51.609 52.037 0.026 0.000 0.790 704 A CB 1.310 20.319 19.000 0.015 0.000 1.273 704 A HN 0.781 nan 8.150 nan 0.000 0.452 705 D N 0.000 120.410 120.400 0.017 0.000 6.856 705 D HA 0.000 4.640 4.640 0.000 0.000 0.175 705 D CA 0.000 54.008 54.000 0.014 0.000 0.868 705 D CB 0.000 40.809 40.800 0.015 0.000 0.688 705 D HN 0.000 nan 8.370 nan 0.000 0.683