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 1ice_1_T DATA FIRST_RESID 286 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 286 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 286 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 286 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 286 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 287 V N 2.683 122.639 119.914 0.069 0.000 2.914 287 V HA 0.920 5.040 4.120 0.000 0.000 0.314 287 V C -0.260 175.879 176.094 0.074 0.000 1.084 287 V CA -0.747 61.584 62.300 0.051 0.000 0.963 287 V CB 1.959 33.781 31.823 -0.002 0.000 1.025 287 V HN 0.858 nan 8.190 nan 0.000 0.432 288 A N 1.998 124.852 122.820 0.057 0.000 2.264 288 A HA 0.775 5.095 4.320 0.000 0.000 0.304 288 A C -0.643 176.960 177.584 0.031 0.000 1.100 288 A CA -0.217 51.850 52.037 0.050 0.000 0.839 288 A CB 1.077 20.101 19.000 0.040 0.000 1.121 288 A HN 0.807 nan 8.150 nan 0.000 0.496 289 D N 0.000 120.417 120.400 0.028 0.000 6.856 289 D HA 0.000 4.640 4.640 0.000 0.000 0.175 289 D CA 0.000 54.012 54.000 0.020 0.000 0.868 289 D CB 0.000 40.814 40.800 0.024 0.000 0.688 289 D HN 0.000 nan 8.370 nan 0.000 0.683