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 2v8y_1_F DATA FIRST_RESID 51 DATA SEQUENCE RIIYDRKFLM ECRN 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 51 R HA 0.000 nan 4.340 nan 0.000 0.208 51 R C 0.000 176.229 176.300 -0.119 0.000 0.893 51 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 51 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 52 I N 3.952 124.439 120.570 -0.138 0.000 2.291 52 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 52 I C -0.176 175.732 176.117 -0.348 0.000 1.064 52 I CA -0.163 60.981 61.300 -0.260 0.000 1.269 52 I CB 0.549 38.429 38.000 -0.199 0.000 1.418 52 I HN 0.318 nan 8.210 nan 0.000 0.485 53 I N 6.652 126.954 120.570 -0.447 0.000 2.474 53 I HA 0.405 4.575 4.170 -0.000 0.000 0.294 53 I C -0.925 174.892 176.117 -0.500 0.000 1.005 53 I CA -0.583 60.516 61.300 -0.335 0.000 1.113 53 I CB 1.548 39.437 38.000 -0.185 0.000 1.289 53 I HN 0.356 nan 8.210 nan 0.000 0.436 54 Y N 2.908 123.202 120.300 -0.009 0.000 2.442 54 Y HA 0.335 4.885 4.550 -0.000 0.000 0.344 54 Y C -0.226 175.704 175.900 0.049 0.000 0.976 54 Y CA -1.209 56.900 58.100 0.016 0.000 1.040 54 Y CB 1.516 40.052 38.460 0.127 0.000 1.228 54 Y HN 0.458 nan 8.280 nan 0.000 0.451 55 D N 1.567 122.103 120.400 0.227 0.000 2.368 55 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 55 D C 1.204 177.618 176.300 0.190 0.000 1.169 55 D CA -0.020 54.083 54.000 0.172 0.000 0.906 55 D CB 0.849 41.743 40.800 0.156 0.000 1.187 55 D HN 0.576 nan 8.370 nan 0.000 0.435 56 R N 1.223 121.795 120.500 0.121 0.000 2.083 56 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 56 R C 1.649 178.000 176.300 0.085 0.000 1.137 56 R CA 1.582 57.735 56.100 0.088 0.000 0.951 56 R CB 0.016 30.351 30.300 0.058 0.000 0.851 56 R HN 0.177 nan 8.270 nan 0.000 0.434 57 K N -0.092 120.366 120.400 0.097 0.000 2.057 57 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 57 K C 1.808 178.464 176.600 0.093 0.000 1.049 57 K CA 1.610 57.945 56.287 0.081 0.000 0.931 57 K CB -0.562 31.990 32.500 0.086 0.000 0.714 57 K HN 0.156 nan 8.250 nan 0.000 0.440 58 F N 0.704 120.667 119.950 0.022 0.000 2.102 58 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 58 F C 1.560 177.332 175.800 -0.045 0.000 1.105 58 F CA 1.396 59.403 58.000 0.012 0.000 1.239 58 F CB -0.146 38.897 39.000 0.072 0.000 0.991 58 F HN -0.032 nan 8.300 nan 0.000 0.474 59 L N -0.622 120.632 121.223 0.051 0.000 2.012 59 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 59 L C 2.540 179.323 176.870 -0.145 0.000 1.073 59 L CA 1.112 55.901 54.840 -0.085 0.000 0.748 59 L CB -0.704 41.367 42.059 0.019 0.000 0.891 59 L HN 0.197 nan 8.230 nan 0.000 0.431 60 M N -0.390 119.159 119.600 -0.084 0.000 2.108 60 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 60 M C 2.128 178.348 176.300 -0.135 0.000 1.066 60 M CA 1.688 56.937 55.300 -0.085 0.000 1.107 60 M CB -1.151 31.424 32.600 -0.042 0.000 1.356 60 M HN 0.253 nan 8.290 nan 0.000 0.406 61 E N -0.642 119.447 120.200 -0.185 0.000 2.160 61 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 61 E C 2.037 178.464 176.600 -0.288 0.000 0.991 61 E CA 1.358 57.623 56.400 -0.226 0.000 0.810 61 E CB -0.237 29.317 29.700 -0.244 0.000 0.742 61 E HN 0.490 nan 8.360 nan 0.000 0.466 62 C N 0.528 119.592 119.300 -0.393 0.000 2.437 62 C HA -0.007 4.453 4.460 -0.000 0.000 0.283 62 C C 2.429 177.300 174.990 -0.198 0.000 1.424 62 C CA 0.095 58.910 59.018 -0.339 0.000 1.782 62 C CB -0.960 26.540 27.740 -0.399 0.000 1.833 62 C HN 0.357 nan 8.230 nan 0.000 0.532 63 R N 1.467 121.872 120.500 -0.159 0.000 2.092 63 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 63 R C 0.810 177.057 176.300 -0.088 0.000 1.119 63 R CA 0.932 56.969 56.100 -0.105 0.000 0.970 63 R CB -0.081 30.169 30.300 -0.083 0.000 0.864 63 R HN 0.583 nan 8.270 nan 0.000 0.440 64 N N 0.000 118.642 118.700 -0.096 0.000 1.763 64 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 64 N CA 0.000 53.005 53.050 -0.076 0.000 0.885 64 N CB 0.000 38.444 38.487 -0.072 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667