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 1jyi_1_Q DATA FIRST_RESID 1 DATA SEQUENCE DVFYPYPYAS GS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.121 176.300 -0.298 0.000 2.045 1 D CA 0.000 53.867 54.000 -0.222 0.000 0.868 1 D CB 0.000 40.729 40.800 -0.118 0.000 0.688 2 V N 4.069 123.895 119.914 -0.148 0.000 2.486 2 V HA 0.078 4.198 4.120 0.000 0.000 0.290 2 V C 1.193 177.334 176.094 0.079 0.000 0.991 2 V CA 1.026 63.309 62.300 -0.028 0.000 1.142 2 V CB -1.253 30.581 31.823 0.019 0.000 0.926 2 V HN 0.446 nan 8.190 nan 0.000 0.472 3 F N 3.547 123.363 119.950 -0.222 0.000 2.304 3 F HA 0.210 4.737 4.527 0.000 0.000 0.267 3 F C 1.369 177.081 175.800 -0.147 0.000 1.062 3 F CA -0.243 57.603 58.000 -0.257 0.000 1.112 3 F CB -0.073 38.602 39.000 -0.543 0.000 1.118 3 F HN 0.432 nan 8.300 nan 0.000 0.575 4 Y N -1.117 119.161 120.300 -0.037 0.000 2.715 4 Y HA 0.538 5.088 4.550 0.000 0.000 0.255 4 Y C -2.905 172.939 175.900 -0.094 0.000 1.139 4 Y CA -2.866 55.160 58.100 -0.124 0.000 1.151 4 Y CB -1.638 36.691 38.460 -0.219 0.000 1.201 4 Y HN -0.113 nan 8.280 nan 0.000 0.556 5 P HA 0.030 nan 4.420 nan 0.000 0.248 5 P C -1.123 176.355 177.300 0.296 0.000 1.550 5 P CA 1.414 64.584 63.100 0.117 0.000 1.252 5 P CB -0.551 31.259 31.700 0.184 0.000 1.869 6 Y N 0.874 121.182 120.300 0.014 0.000 2.662 6 Y HA 0.276 4.826 4.550 0.000 0.000 0.334 6 Y C -2.033 173.873 175.900 0.009 0.000 1.185 6 Y CA -2.495 55.615 58.100 0.017 0.000 1.074 6 Y CB 1.138 39.623 38.460 0.043 0.000 1.330 6 Y HN 0.088 nan 8.280 nan 0.000 0.458 7 P HA -0.121 nan 4.420 nan 0.000 0.268 7 P C -1.457 175.905 177.300 0.104 0.000 1.171 7 P CA 0.631 63.587 63.100 -0.239 0.000 0.761 7 P CB -0.052 31.545 31.700 -0.172 0.000 0.786 8 Y N -0.951 119.313 120.300 -0.060 0.000 2.582 8 Y HA -0.034 4.516 4.550 0.000 0.000 0.362 8 Y C 0.743 176.629 175.900 -0.024 0.000 1.361 8 Y CA -0.412 57.666 58.100 -0.036 0.000 1.298 8 Y CB -1.685 36.754 38.460 -0.036 0.000 1.496 8 Y HN 0.411 nan 8.280 nan 0.000 0.344 9 A N 2.660 125.541 122.820 0.102 0.000 2.414 9 A HA 0.649 4.969 4.320 0.000 0.000 0.306 9 A C -0.228 177.354 177.584 -0.003 0.000 1.054 9 A CA -0.551 51.512 52.037 0.042 0.000 0.724 9 A CB 1.607 20.617 19.000 0.017 0.000 1.267 9 A HN 0.669 nan 8.150 nan 0.000 0.418 10 S N 1.397 117.084 115.700 -0.022 0.000 2.549 10 S HA 0.454 4.924 4.470 0.000 0.000 0.286 10 S C 1.088 175.643 174.600 -0.076 0.000 1.314 10 S CA 1.107 59.285 58.200 -0.038 0.000 1.062 10 S CB -0.463 62.715 63.200 -0.037 0.000 0.865 10 S HN 2.608 nan 8.310 nan 0.000 0.498 11 G N 3.804 112.568 108.800 -0.062 0.000 2.707 11 G HA2 -0.161 3.799 3.960 0.000 0.000 0.279 11 G HA3 -0.161 3.799 3.960 0.000 0.000 0.279 11 G C 0.023 174.847 174.900 -0.128 0.000 1.345 11 G CA 0.020 45.073 45.100 -0.079 0.000 0.912 11 G HN 1.975 nan 8.290 nan 0.000 0.563 12 S N 0.000 115.614 115.700 -0.143 0.000 2.498 12 S HA 0.000 4.470 4.470 0.000 0.000 0.327 12 S CA 0.000 58.086 58.200 -0.190 0.000 1.107 12 S CB 0.000 63.229 63.200 0.049 0.000 0.593 12 S HN 0.000 nan 8.310 nan 0.000 0.517