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_R 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 0.000 176.102 176.300 -0.329 0.000 2.045 1 D CA 0.000 53.863 54.000 -0.229 0.000 0.868 1 D CB 0.000 40.728 40.800 -0.120 0.000 0.688 2 V N 4.805 124.625 119.914 -0.156 0.000 2.220 2 V HA 0.118 4.238 4.120 0.000 0.000 0.236 2 V C 1.311 177.470 176.094 0.110 0.000 1.314 2 V CA 0.552 62.816 62.300 -0.060 0.000 1.349 2 V CB -1.762 30.063 31.823 0.003 0.000 1.428 2 V HN 0.387 nan 8.190 nan 0.000 0.495 3 F N 2.381 122.292 119.950 -0.064 0.000 2.037 3 F HA -0.045 4.482 4.527 0.000 0.000 0.291 3 F C 1.402 177.282 175.800 0.132 0.000 1.137 3 F CA 0.622 58.642 58.000 0.034 0.000 1.178 3 F CB -0.326 38.722 39.000 0.081 0.000 0.995 3 F HN 0.448 nan 8.300 nan 0.000 0.472 4 Y N -1.715 118.766 120.300 0.301 0.000 2.658 4 Y HA 0.562 5.112 4.550 0.000 0.000 0.273 4 Y C -3.103 172.852 175.900 0.092 0.000 0.992 4 Y CA -3.328 54.795 58.100 0.039 0.000 1.105 4 Y CB -1.545 36.814 38.460 -0.168 0.000 1.188 4 Y HN -0.137 nan 8.280 nan 0.000 0.616 5 P HA 0.122 nan 4.420 nan 0.000 0.238 5 P C -1.279 176.151 177.300 0.216 0.000 1.729 5 P CA 1.051 64.223 63.100 0.121 0.000 1.055 5 P CB -0.534 31.247 31.700 0.135 0.000 1.980 6 Y N 0.287 120.598 120.300 0.019 0.000 2.604 6 Y HA 0.307 4.857 4.550 0.000 0.000 0.331 6 Y C -2.240 173.646 175.900 -0.023 0.000 1.158 6 Y CA -2.330 55.771 58.100 0.002 0.000 1.056 6 Y CB 1.132 39.611 38.460 0.031 0.000 1.330 6 Y HN 0.018 nan 8.280 nan 0.000 0.457 7 P HA -0.121 nan 4.420 nan 0.000 0.266 7 P C -1.257 175.943 177.300 -0.166 0.000 1.162 7 P CA 0.795 63.545 63.100 -0.583 0.000 0.758 7 P CB -0.087 31.167 31.700 -0.743 0.000 0.774 8 Y N -1.213 119.060 120.300 -0.045 0.000 3.015 8 Y HA -0.127 4.423 4.550 0.000 0.000 0.216 8 Y C 0.788 176.695 175.900 0.011 0.000 1.134 8 Y CA -0.032 58.061 58.100 -0.012 0.000 0.783 8 Y CB -2.192 36.260 38.460 -0.013 0.000 1.133 8 Y HN 0.368 nan 8.280 nan 0.000 0.422 9 A N 1.661 124.548 122.820 0.112 0.000 2.253 9 A HA 0.508 4.828 4.320 0.000 0.000 0.316 9 A C 0.446 178.049 177.584 0.031 0.000 1.327 9 A CA -0.290 51.796 52.037 0.082 0.000 0.917 9 A CB 0.643 19.697 19.000 0.090 0.000 1.162 9 A HN 0.574 nan 8.150 nan 0.000 0.535 10 S N 2.844 118.555 115.700 0.019 0.000 2.784 10 S HA 0.376 4.846 4.470 0.000 0.000 0.322 10 S C 1.195 175.763 174.600 -0.053 0.000 1.234 10 S CA 1.323 59.518 58.200 -0.008 0.000 1.064 10 S CB -0.809 62.383 63.200 -0.013 0.000 0.787 10 S HN 2.553 nan 8.310 nan 0.000 0.506 11 G N 4.190 112.965 108.800 -0.043 0.000 2.692 11 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 11 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 11 G C 0.022 174.850 174.900 -0.120 0.000 1.340 11 G CA -0.134 44.923 45.100 -0.071 0.000 0.896 11 G HN 1.897 nan 8.290 nan 0.000 0.570 12 S N 0.000 115.598 115.700 -0.170 0.000 2.498 12 S HA 0.000 4.470 4.470 0.000 0.000 0.327 12 S CA 0.000 58.031 58.200 -0.282 0.000 1.107 12 S CB 0.000 63.204 63.200 0.007 0.000 0.593 12 S HN 0.000 nan 8.310 nan 0.000 0.517