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 1jw6_1_B DATA FIRST_RESID 4000 DATA SEQUENCE MYWYPY 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 4000 M HA 0.000 nan 4.480 nan 0.000 0.227 4000 M C 0.000 176.525 176.300 0.375 0.000 1.140 4000 M CA 0.000 55.419 55.300 0.199 0.000 0.988 4000 M CB 0.000 32.624 32.600 0.040 0.000 1.302 4001 Y N -0.850 119.600 120.300 0.249 0.000 2.510 4001 Y HA -0.057 4.492 4.550 -0.001 0.000 0.021 4001 Y C 0.092 176.242 175.900 0.417 0.000 1.705 4001 Y CA 1.498 59.749 58.100 0.252 0.000 1.417 4001 Y CB -0.375 38.120 38.460 0.059 0.000 2.062 4001 Y HN 0.944 nan 8.280 nan 0.000 0.254 4002 W N 0.964 122.421 121.300 0.262 0.000 0.619 4002 W HA 0.045 4.704 4.660 -0.000 0.000 0.138 4002 W C -0.584 176.038 176.519 0.173 0.000 0.614 4002 W CA 0.289 57.729 57.345 0.158 0.000 0.394 4002 W CB -0.190 29.347 29.460 0.129 0.000 0.696 4002 W HN 0.590 nan 8.180 nan 0.000 0.357 4003 Y N 0.791 121.235 120.300 0.241 0.000 2.880 4003 Y HA 0.546 5.095 4.550 -0.001 0.000 0.329 4003 Y C -1.088 174.871 175.900 0.098 0.000 1.156 4003 Y CA -2.066 56.135 58.100 0.167 0.000 1.348 4003 Y CB -0.316 38.240 38.460 0.161 0.000 1.280 4003 Y HN -0.287 nan 8.280 nan 0.000 0.516 4004 P HA -0.317 nan 4.420 nan 0.000 0.221 4004 P C -0.455 176.691 177.300 -0.258 0.000 0.967 4004 P CA 2.172 65.196 63.100 -0.128 0.000 1.038 4004 P CB -0.102 31.683 31.700 0.141 0.000 0.731 4005 Y N 0.000 120.217 120.300 -0.138 0.000 2.660 4005 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 4005 Y CA 0.000 58.037 58.100 -0.105 0.000 1.940 4005 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 4005 Y HN 0.000 nan 8.280 nan 0.000 0.758