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 2hjl_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAFNPEIIPM F 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.633 176.600 0.056 0.000 0.988 1 K CA 0.000 56.308 56.287 0.036 0.000 0.838 1 K CB 0.000 32.520 32.500 0.033 0.000 1.064 2 A N 3.402 126.255 122.820 0.055 0.000 2.386 2 A HA 0.307 4.627 4.320 -0.000 0.000 0.248 2 A C -0.363 177.302 177.584 0.134 0.000 1.082 2 A CA -0.299 51.790 52.037 0.086 0.000 0.789 2 A CB 0.030 19.065 19.000 0.059 0.000 1.025 2 A HN 0.683 nan 8.150 nan 0.000 0.490 3 F N 1.994 121.947 119.950 0.005 0.000 2.578 3 F HA 0.167 4.694 4.527 -0.000 0.000 0.376 3 F C 0.588 176.391 175.800 0.005 0.000 1.085 3 F CA 0.368 58.372 58.000 0.006 0.000 1.260 3 F CB 0.403 39.409 39.000 0.009 0.000 1.095 3 F HN 0.593 nan 8.300 nan 0.000 0.573 4 N N 7.789 126.231 118.700 -0.430 0.000 2.752 4 N HA 0.315 5.055 4.740 -0.000 0.000 0.260 4 N C -2.749 172.456 175.510 -0.509 0.000 1.562 4 N CA -1.604 51.201 53.050 -0.408 0.000 0.788 4 N CB 0.393 38.782 38.487 -0.162 0.000 1.192 4 N HN 0.338 nan 8.380 nan 0.000 0.503 5 P HA 0.168 nan 4.420 nan 0.000 0.274 5 P C 0.690 177.847 177.300 -0.239 0.000 1.237 5 P CA -0.137 62.660 63.100 -0.505 0.000 0.793 5 P CB 1.695 33.072 31.700 -0.540 0.000 0.977 6 E N 1.304 121.429 120.200 -0.125 0.000 2.031 6 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 6 E C 0.280 176.838 176.600 -0.069 0.000 0.994 6 E CA 1.186 57.539 56.400 -0.077 0.000 0.800 6 E CB -0.175 29.501 29.700 -0.039 0.000 0.752 6 E HN 0.471 nan 8.360 nan 0.000 0.447 7 I N 1.597 122.135 120.570 -0.053 0.000 2.330 7 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 7 I C -0.462 175.630 176.117 -0.041 0.000 1.001 7 I CA -1.077 60.201 61.300 -0.036 0.000 1.193 7 I CB 1.505 39.501 38.000 -0.006 0.000 1.345 7 I HN 0.146 nan 8.210 nan 0.000 0.461 8 I N 9.731 130.268 120.570 -0.054 0.000 2.517 8 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 8 I C -2.056 174.075 176.117 0.023 0.000 1.106 8 I CA -1.695 59.579 61.300 -0.043 0.000 1.402 8 I CB 0.229 38.192 38.000 -0.063 0.000 1.399 8 I HN 0.327 nan 8.210 nan 0.000 0.535 9 P HA 0.128 nan 4.420 nan 0.000 0.263 9 P C -0.771 176.599 177.300 0.117 0.000 1.195 9 P CA 0.310 63.481 63.100 0.118 0.000 0.762 9 P CB 0.268 32.073 31.700 0.174 0.000 0.799 10 M N 3.111 122.779 119.600 0.112 0.000 2.363 10 M HA 0.339 4.819 4.480 -0.000 0.000 0.343 10 M C 0.700 177.158 176.300 0.263 0.000 1.165 10 M CA -0.572 54.798 55.300 0.118 0.000 1.046 10 M CB 0.811 33.448 32.600 0.062 0.000 1.648 10 M HN 0.276 nan 8.290 nan 0.000 0.452 11 F N 0.000 119.960 119.950 0.017 0.000 0.000 11 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 11 F CA 0.000 58.009 58.000 0.014 0.000 0.000 11 F CB 0.000 39.007 39.000 0.012 0.000 0.000 11 F HN 0.000 nan 8.300 nan 0.000 0.000