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 2nna_1_C DATA FIRST_RESID 1 DATA SEQUENCE SGEGSFQPSQ ENP 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 G N 2.568 111.358 108.800 -0.017 0.000 2.353 2 G HA2 0.359 4.319 3.960 0.000 0.000 0.239 2 G HA3 0.359 4.319 3.960 0.000 0.000 0.239 2 G C -0.126 174.759 174.900 -0.026 0.000 1.295 2 G CA 0.072 45.160 45.100 -0.019 0.000 0.884 2 G HN 0.743 9.033 8.290 -0.000 0.000 0.537 3 E N 0.555 120.741 120.200 -0.024 0.000 2.384 3 E HA 0.422 4.772 4.350 0.000 0.000 0.266 3 E C 1.032 177.604 176.600 -0.047 0.000 1.012 3 E CA 0.482 56.864 56.400 -0.030 0.000 0.901 3 E CB 0.663 30.351 29.700 -0.019 0.000 0.967 3 E HN 0.550 8.910 8.360 -0.000 0.000 0.435 4 G N 1.867 110.625 108.800 -0.071 0.000 2.539 4 G HA2 0.389 4.349 3.960 0.000 0.000 0.258 4 G HA3 0.389 4.349 3.960 0.000 0.000 0.258 4 G C -0.802 174.022 174.900 -0.128 0.000 1.202 4 G CA -0.249 44.782 45.100 -0.115 0.000 0.851 4 G HN 0.405 8.695 8.290 -0.000 0.000 0.556 5 S N -0.080 115.526 115.700 -0.156 0.000 2.614 5 S HA 0.512 4.982 4.470 0.000 0.000 0.275 5 S C -0.740 173.790 174.600 -0.116 0.000 1.161 5 S CA -0.780 57.359 58.200 -0.102 0.000 0.969 5 S CB 0.401 63.587 63.200 -0.022 0.000 1.059 5 S HN 0.368 8.678 8.310 -0.000 0.000 0.482 6 F N 3.090 123.040 119.950 -0.000 0.000 2.572 6 F HA 0.253 4.780 4.527 -0.000 0.000 0.370 6 F C 1.074 176.874 175.800 -0.000 0.000 1.103 6 F CA 0.486 58.486 58.000 -0.000 0.000 1.286 6 F CB 0.658 39.658 39.000 -0.000 0.000 1.105 6 F HN 0.574 8.874 8.300 -0.000 0.000 0.583 7 Q N 5.707 125.618 119.800 0.184 0.000 2.307 7 Q HA 0.354 4.694 4.340 0.000 0.000 0.262 7 Q C -2.323 173.736 176.000 0.099 0.000 0.961 7 Q CA -2.177 53.689 55.803 0.104 0.000 0.882 7 Q CB 1.196 29.970 28.738 0.059 0.000 1.264 7 Q HN 0.359 8.629 8.270 -0.000 0.000 0.446 8 P HA 0.141 4.561 4.420 -0.000 0.000 0.276 8 P C -0.826 176.494 177.300 0.033 0.000 1.230 8 P CA -0.263 62.864 63.100 0.045 0.000 0.776 8 P CB 1.423 33.142 31.700 0.032 0.000 0.888 9 S N 1.487 117.202 115.700 0.026 0.000 2.603 9 S HA 0.137 4.607 4.470 0.000 0.000 0.268 9 S C 0.141 174.749 174.600 0.014 0.000 1.317 9 S CA -0.542 57.670 58.200 0.020 0.000 1.012 9 S CB 0.347 63.556 63.200 0.016 0.000 0.926 9 S HN 0.428 8.738 8.310 -0.000 0.000 0.539 10 Q N 1.568 121.375 119.800 0.012 0.000 2.290 10 Q HA 0.289 4.629 4.340 0.000 0.000 0.259 10 Q C -0.451 175.553 176.000 0.006 0.000 0.941 10 Q CA -0.671 55.137 55.803 0.009 0.000 0.912 10 Q CB 1.069 29.812 28.738 0.009 0.000 1.244 10 Q HN 0.515 8.785 8.270 -0.000 0.000 0.441 11 E N 2.032 122.235 120.200 0.004 0.000 2.418 11 E HA -0.049 4.301 4.350 0.000 0.000 0.261 11 E C -0.552 176.050 176.600 0.003 0.000 1.070 11 E CA 0.177 56.579 56.400 0.003 0.000 0.931 11 E CB 0.619 30.320 29.700 0.002 0.000 0.954 11 E HN 0.533 8.893 8.360 -0.000 0.000 0.439 12 N N 2.955 121.657 118.700 0.002 0.000 2.422 12 N HA 0.227 4.967 4.740 0.000 0.000 0.266 12 N C -2.012 173.499 175.510 0.002 0.000 1.007 12 N CA -1.276 51.776 53.050 0.002 0.000 0.941 12 N CB 0.692 39.180 38.487 0.002 0.000 1.115 12 N HN 0.164 8.544 8.380 -0.000 0.000 0.492 13 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 13 P CA 0.000 63.101 63.100 0.001 0.000 0.000 13 P CB 0.000 31.701 31.700 0.001 0.000 0.000