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 1jgd_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRLLRGHNQY 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 0.000 176.304 176.300 0.006 0.000 0.893 1 R CA 0.000 56.103 56.100 0.005 0.000 0.921 1 R CB 0.000 30.303 30.300 0.004 0.000 0.687 2 R N 0.972 121.476 120.500 0.007 0.000 2.615 2 R HA 0.250 4.590 4.340 0.000 0.000 0.270 2 R C -0.085 176.221 176.300 0.010 0.000 1.081 2 R CA -0.717 55.389 56.100 0.009 0.000 1.154 2 R CB 0.336 30.641 30.300 0.009 0.000 1.063 2 R HN 0.491 nan 8.270 nan 0.000 0.519 3 L N 2.605 123.836 121.223 0.012 0.000 2.410 3 L HA 0.204 4.544 4.340 0.000 0.000 0.273 3 L C -1.032 175.847 176.870 0.016 0.000 1.152 3 L CA 0.040 54.888 54.840 0.014 0.000 0.855 3 L CB 0.606 42.675 42.059 0.017 0.000 1.129 3 L HN 0.406 nan 8.230 nan 0.000 0.463 4 L N 6.989 128.221 121.223 0.015 0.000 2.294 4 L HA 0.696 5.036 4.340 0.000 0.000 0.283 4 L C -0.332 176.550 176.870 0.021 0.000 1.015 4 L CA 0.064 54.914 54.840 0.017 0.000 0.831 4 L CB 0.381 42.448 42.059 0.013 0.000 1.217 4 L HN 0.929 nan 8.230 nan 0.000 0.420 5 R N 2.857 123.374 120.500 0.029 0.000 2.762 5 R HA 0.808 5.148 4.340 0.000 0.000 0.271 5 R C -0.248 176.080 176.300 0.047 0.000 1.038 5 R CA -0.752 55.367 56.100 0.032 0.000 0.906 5 R CB 0.260 30.577 30.300 0.028 0.000 1.259 5 R HN 0.593 nan 8.270 nan 0.000 0.457 6 G N -0.520 108.309 108.800 0.047 0.000 2.684 6 G HA2 0.074 4.034 3.960 0.000 0.000 0.255 6 G HA3 0.074 4.034 3.960 0.000 0.000 0.255 6 G C -0.920 174.052 174.900 0.120 0.000 1.219 6 G CA -0.435 44.707 45.100 0.070 0.000 0.901 6 G HN 0.640 nan 8.290 nan 0.000 0.548 7 H N 0.091 119.175 119.070 0.023 0.000 2.473 7 H HA 0.282 4.839 4.556 0.000 0.000 0.327 7 H C -0.730 174.621 175.328 0.039 0.000 1.105 7 H CA -0.585 55.484 56.048 0.036 0.000 1.280 7 H CB 0.734 30.517 29.762 0.035 0.000 1.450 7 H HN 0.390 nan 8.280 nan 0.000 0.492 8 N N 4.439 122.945 118.700 -0.323 0.000 2.443 8 N HA 0.064 4.804 4.740 0.000 0.000 0.269 8 N C -0.783 174.433 175.510 -0.490 0.000 0.985 8 N CA -0.756 52.086 53.050 -0.348 0.000 0.921 8 N CB 1.595 39.996 38.487 -0.143 0.000 1.195 8 N HN 0.534 nan 8.380 nan 0.000 0.492 9 Q N 1.295 120.817 119.800 -0.464 0.000 2.428 9 Q HA 0.026 4.366 4.340 0.000 0.000 0.276 9 Q C -0.281 175.750 176.000 0.052 0.000 1.059 9 Q CA 0.619 56.313 55.803 -0.181 0.000 0.923 9 Q CB 0.413 29.106 28.738 -0.074 0.000 1.283 9 Q HN 0.515 nan 8.270 nan 0.000 0.447 10 Y N 0.000 120.275 120.300 -0.042 0.000 2.660 10 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 10 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 10 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 10 Y HN 0.000 nan 8.280 nan 0.000 0.758