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 3p87_1_H DATA FIRST_RESID 290 DATA SEQUENCE DKSGMKSIDT FF 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 290 D HA 0.000 nan 4.640 nan 0.000 0.175 290 D C 0.000 176.303 176.300 0.006 0.000 2.045 290 D CA 0.000 54.003 54.000 0.006 0.000 0.868 290 D CB 0.000 40.804 40.800 0.007 0.000 0.688 291 K N 0.033 120.436 120.400 0.005 0.000 1.991 291 K HA 0.239 4.559 4.320 0.000 0.000 0.212 291 K C 1.574 178.178 176.600 0.007 0.000 1.049 291 K CA 2.154 58.444 56.287 0.005 0.000 0.932 291 K CB -0.607 31.896 32.500 0.005 0.000 0.717 291 K HN 0.846 nan 8.250 nan 0.000 0.441 292 S N -0.405 115.300 115.700 0.008 0.000 2.586 292 S HA 0.562 5.032 4.470 0.000 0.000 0.274 292 S C 0.593 175.201 174.600 0.013 0.000 1.281 292 S CA -0.442 57.764 58.200 0.011 0.000 1.035 292 S CB 1.516 64.723 63.200 0.012 0.000 0.962 292 S HN 0.826 nan 8.310 nan 0.000 0.512 293 G N 1.217 110.027 108.800 0.016 0.000 2.705 293 G HA2 0.719 4.679 3.960 0.000 0.000 0.299 293 G HA3 0.719 4.679 3.960 0.000 0.000 0.299 293 G C -0.974 173.945 174.900 0.030 0.000 1.315 293 G CA -0.733 44.379 45.100 0.020 0.000 1.045 293 G HN 0.565 nan 8.290 nan 0.000 0.517 294 M N -0.366 119.257 119.600 0.038 0.000 2.662 294 M HA 0.602 5.082 4.480 0.000 0.000 0.310 294 M C 0.269 176.610 176.300 0.067 0.000 1.204 294 M CA -0.833 54.505 55.300 0.063 0.000 0.891 294 M CB 2.349 34.989 32.600 0.067 0.000 1.732 294 M HN 0.594 nan 8.290 nan 0.000 0.467 295 K N 1.104 121.572 120.400 0.113 0.000 2.098 295 K HA 0.639 4.959 4.320 0.000 0.000 0.261 295 K C -0.184 176.480 176.600 0.107 0.000 0.987 295 K CA -0.630 55.689 56.287 0.052 0.000 0.916 295 K CB 0.934 33.408 32.500 -0.043 0.000 1.039 295 K HN 0.733 nan 8.250 nan 0.000 0.455 296 S N 0.820 116.534 115.700 0.023 0.000 2.568 296 S HA 0.076 4.546 4.470 0.000 0.000 0.282 296 S C 1.427 176.106 174.600 0.133 0.000 1.338 296 S CA -0.175 58.061 58.200 0.060 0.000 1.045 296 S CB 0.294 63.502 63.200 0.014 0.000 0.873 296 S HN 0.600 nan 8.310 nan 0.000 0.516 297 I N 2.077 122.769 120.570 0.203 0.000 2.567 297 I HA -0.208 3.962 4.170 0.000 0.000 0.257 297 I C 1.511 177.778 176.117 0.250 0.000 1.184 297 I CA 1.369 62.856 61.300 0.313 0.000 1.451 297 I CB -0.098 38.070 38.000 0.280 0.000 1.089 297 I HN 0.669 nan 8.210 nan 0.000 0.441 298 D N -0.168 120.313 120.400 0.136 0.000 2.149 298 D HA -0.182 4.459 4.640 0.000 0.000 0.198 298 D C 1.949 178.226 176.300 -0.039 0.000 0.990 298 D CA 1.915 55.964 54.000 0.082 0.000 0.839 298 D CB -0.415 40.411 40.800 0.043 0.000 0.948 298 D HN 0.393 nan 8.370 nan 0.000 0.460 299 T N 0.470 114.909 114.554 -0.191 0.000 2.929 299 T HA -0.117 4.233 4.350 0.000 0.000 0.271 299 T C 1.596 175.953 174.700 -0.570 0.000 1.085 299 T CA 0.802 62.652 62.100 -0.417 0.000 1.125 299 T CB -0.232 68.277 68.868 -0.598 0.000 0.874 299 T HN 0.154 nan 8.240 nan 0.000 0.494 300 F N -0.541 119.228 119.950 -0.300 0.000 2.582 300 F HA 0.403 4.930 4.527 0.000 0.000 0.290 300 F C 0.523 175.919 175.800 -0.674 0.000 1.115 300 F CA -0.470 57.185 58.000 -0.574 0.000 1.445 300 F CB 0.116 38.588 39.000 -0.879 0.000 1.126 300 F HN 0.049 nan 8.300 nan 0.000 0.574 301 F N 0.000 120.042 119.950 0.154 0.000 2.286 301 F HA 0.000 4.527 4.527 0.000 0.000 0.279 301 F CA 0.000 58.053 58.000 0.088 0.000 1.383 301 F CB 0.000 39.052 39.000 0.087 0.000 1.145 301 F HN 0.000 nan 8.300 nan 0.000 0.574