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 3gds_1_B DATA FIRST_RESID 407 DATA SEQUENCE VYYF 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 407 V HA 0.000 nan 4.120 nan 0.000 0.244 407 V C 0.000 175.694 176.094 -0.666 0.000 1.182 407 V CA 0.000 61.991 62.300 -0.515 0.000 1.235 407 V CB 0.000 31.616 31.823 -0.345 0.000 1.184 408 Y N 3.332 123.489 120.300 -0.238 0.000 2.328 408 Y HA 0.766 5.317 4.550 0.001 0.000 0.336 408 Y C -0.572 175.212 175.900 -0.194 0.000 0.960 408 Y CA -0.878 57.185 58.100 -0.063 0.000 1.134 408 Y CB 1.701 40.246 38.460 0.141 0.000 1.166 408 Y HN 0.586 nan 8.280 nan 0.000 0.464 409 Y N 4.841 125.310 120.300 0.282 0.000 2.331 409 Y HA 0.623 5.173 4.550 -0.000 0.000 0.338 409 Y C -0.348 175.706 175.900 0.257 0.000 0.992 409 Y CA -1.217 56.954 58.100 0.120 0.000 1.121 409 Y CB 1.012 39.505 38.460 0.055 0.000 1.184 409 Y HN 0.539 nan 8.280 nan 0.000 0.469 410 F N 0.000 120.060 119.950 0.183 0.000 2.286 410 F HA 0.000 4.527 4.527 0.000 0.000 0.279 410 F CA 0.000 58.068 58.000 0.113 0.000 1.383 410 F CB 0.000 39.044 39.000 0.074 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574