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 1fzm_1_P DATA FIRST_RESID 1 DATA SEQUENCE RGYVYQGL 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.324 176.300 0.041 0.000 0.893 1 R CA 0.000 56.117 56.100 0.028 0.000 0.921 1 R CB 0.000 30.312 30.300 0.021 0.000 0.687 2 G N 0.538 109.368 108.800 0.050 0.000 2.634 2 G HA2 0.290 4.250 3.960 -0.000 0.000 0.255 2 G HA3 0.290 4.250 3.960 -0.000 0.000 0.255 2 G C -1.382 173.558 174.900 0.066 0.000 1.205 2 G CA -0.327 44.818 45.100 0.074 0.000 0.884 2 G HN 0.492 nan 8.290 nan 0.000 0.549 3 Y N -0.693 119.509 120.300 -0.165 0.000 2.432 3 Y HA 0.512 5.062 4.550 -0.000 0.000 0.322 3 Y C -0.118 175.549 175.900 -0.388 0.000 1.246 3 Y CA -0.935 56.961 58.100 -0.339 0.000 1.268 3 Y CB 1.918 40.030 38.460 -0.580 0.000 1.276 3 Y HN 0.285 nan 8.280 nan 0.000 0.499 4 V N 6.025 125.388 119.914 -0.918 0.000 2.311 4 V HA 0.187 4.307 4.120 -0.000 0.000 0.275 4 V C -0.962 174.632 176.094 -0.833 0.000 1.022 4 V CA -0.796 61.141 62.300 -0.604 0.000 0.830 4 V CB -0.449 31.124 31.823 -0.417 0.000 1.012 4 V HN 0.603 nan 8.190 nan 0.000 0.452 5 Y N 2.519 122.704 120.300 -0.191 0.000 2.457 5 Y HA 0.337 4.887 4.550 0.000 0.000 0.341 5 Y C 0.671 176.553 175.900 -0.030 0.000 1.240 5 Y CA 0.052 58.151 58.100 -0.003 0.000 1.437 5 Y CB 0.436 38.954 38.460 0.096 0.000 1.328 5 Y HN 0.543 nan 8.280 nan 0.000 0.588 6 Q N 1.333 121.249 119.800 0.194 0.000 2.235 6 Q HA 0.434 4.774 4.340 -0.000 0.000 0.250 6 Q C 0.020 176.086 176.000 0.111 0.000 0.909 6 Q CA -0.398 55.471 55.803 0.110 0.000 0.910 6 Q CB 1.305 30.111 28.738 0.113 0.000 1.223 6 Q HN 0.840 nan 8.270 nan 0.000 0.432 7 G N 3.580 112.419 108.800 0.066 0.000 2.432 7 G HA2 0.274 4.234 3.960 -0.000 0.000 0.239 7 G HA3 0.274 4.234 3.960 -0.000 0.000 0.239 7 G C -0.343 174.586 174.900 0.048 0.000 1.291 7 G CA -0.436 44.694 45.100 0.051 0.000 0.863 7 G HN 0.653 nan 8.290 nan 0.000 0.560 8 L N 0.000 121.246 121.223 0.038 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.859 54.840 0.032 0.000 0.813 8 L CB 0.000 42.073 42.059 0.023 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502