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 3bzo_1_A DATA FIRST_RESID 246 DATA SEQUENCE SGSLANNIKK STVIVKN 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 246 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 246 S C 0.000 174.600 174.600 -0.000 0.000 1.055 246 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 246 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 247 G N 0.842 109.642 108.800 -0.000 0.000 2.201 247 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.212 247 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.212 247 G C 1.163 176.063 174.900 -0.000 0.000 0.994 247 G CA 0.989 46.089 45.100 -0.000 0.000 0.644 247 G HN 1.042 9.332 8.290 -0.000 0.000 0.508 248 S N -0.326 115.374 115.700 -0.000 0.000 2.370 248 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 248 S C 2.388 176.988 174.600 -0.000 0.000 1.033 248 S CA 2.170 60.370 58.200 -0.000 0.000 1.011 248 S CB -0.192 63.008 63.200 -0.000 0.000 0.852 248 S HN 1.100 9.410 8.310 -0.000 0.000 0.457 249 L N 1.906 123.129 121.223 -0.000 0.000 1.994 249 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 249 L C 2.516 179.386 176.870 -0.000 0.000 1.071 249 L CA 2.355 57.194 54.840 -0.000 0.000 0.745 249 L CB -1.362 40.697 42.059 -0.000 0.000 0.892 249 L HN 0.313 8.543 8.230 -0.000 0.000 0.431 250 A N -0.508 122.312 122.820 -0.000 0.000 1.902 250 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 250 A C 2.081 179.665 177.584 -0.000 0.000 1.181 250 A CA 1.825 53.861 52.037 -0.000 0.000 0.623 250 A CB -0.806 18.194 19.000 -0.000 0.000 0.818 250 A HN 0.633 8.783 8.150 -0.000 0.000 0.443 251 N N 0.606 119.306 118.700 -0.000 0.000 2.188 251 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 251 N C 1.359 176.869 175.510 -0.000 0.000 1.018 251 N CA 1.221 54.271 53.050 -0.000 0.000 0.858 251 N CB -0.513 37.974 38.487 -0.000 0.000 0.989 251 N HN 0.453 8.833 8.380 -0.000 0.000 0.426 252 N N 1.227 119.927 118.700 -0.000 0.000 2.084 252 N HA -0.050 4.690 4.740 -0.000 0.000 0.190 252 N C 1.715 177.225 175.510 -0.000 0.000 1.030 252 N CA 0.570 53.620 53.050 -0.000 0.000 0.849 252 N CB -0.247 38.240 38.487 -0.000 0.000 1.012 252 N HN 0.188 8.568 8.380 -0.000 0.000 0.423 253 I N 1.494 122.064 120.570 -0.000 0.000 2.226 253 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 253 I C 2.266 178.383 176.117 -0.000 0.000 1.100 253 I CA 0.997 62.297 61.300 -0.000 0.000 1.374 253 I CB -0.996 37.004 38.000 -0.000 0.000 1.057 253 I HN 0.212 8.422 8.210 -0.000 0.000 0.413 254 K N 1.957 122.357 120.400 -0.000 0.000 2.103 254 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 254 K C 1.970 178.570 176.600 -0.000 0.000 1.048 254 K CA 1.796 58.083 56.287 -0.000 0.000 0.930 254 K CB 0.002 32.502 32.500 -0.000 0.000 0.716 254 K HN 0.441 8.691 8.250 -0.000 0.000 0.444 255 K N -0.370 120.030 120.400 -0.000 0.000 2.393 255 K HA 0.144 4.464 4.320 -0.000 0.000 0.193 255 K C 0.191 176.791 176.600 -0.000 0.000 1.026 255 K CA -0.093 56.194 56.287 -0.000 0.000 1.064 255 K CB 0.393 32.893 32.500 -0.000 0.000 0.833 255 K HN -0.145 8.105 8.250 -0.000 0.000 0.521 256 S N 1.148 116.848 115.700 -0.000 0.000 2.569 256 S HA -0.006 4.464 4.470 -0.000 0.000 0.274 256 S C 0.730 175.330 174.600 -0.000 0.000 1.353 256 S CA 0.010 58.210 58.200 -0.000 0.000 1.023 256 S CB 1.180 64.380 63.200 -0.000 0.000 0.876 256 S HN 0.336 8.646 8.310 -0.000 0.000 0.540 257 T N 0.663 115.217 114.554 -0.000 0.000 3.021 257 T HA 0.245 4.595 4.350 -0.000 0.000 0.245 257 T C 0.250 174.950 174.700 -0.000 0.000 1.028 257 T CA 0.271 62.371 62.100 -0.000 0.000 1.139 257 T CB 0.252 69.120 68.868 -0.000 0.000 0.884 257 T HN 0.415 8.655 8.240 -0.000 0.000 0.457 258 V N 1.280 121.194 119.914 -0.000 0.000 3.098 258 V HA 0.453 4.573 4.120 -0.000 0.000 0.294 258 V C -2.132 173.962 176.094 -0.000 0.000 1.351 258 V CA -1.183 61.117 62.300 -0.000 0.000 0.999 258 V CB 2.098 33.921 31.823 -0.000 0.000 1.104 258 V HN 0.101 8.291 8.190 -0.000 0.000 0.438 259 I N 5.711 126.281 120.570 -0.000 0.000 2.404 259 I HA 0.544 4.714 4.170 -0.000 0.000 0.293 259 I C -0.071 176.046 176.117 -0.000 0.000 0.992 259 I CA -0.658 60.642 61.300 -0.000 0.000 1.149 259 I CB 1.574 39.574 38.000 -0.000 0.000 1.315 259 I HN 0.348 8.558 8.210 -0.000 0.000 0.446 260 V N 7.028 126.942 119.914 -0.000 0.000 2.435 260 V HA 0.525 4.645 4.120 -0.000 0.000 0.290 260 V C 0.118 176.212 176.094 -0.000 0.000 1.030 260 V CA -0.758 61.542 62.300 -0.000 0.000 0.881 260 V CB 1.626 33.449 31.823 -0.000 0.000 0.983 260 V HN 0.843 9.033 8.190 -0.000 0.000 0.445 261 K N 2.786 123.186 120.400 -0.000 0.000 2.444 261 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 261 K C -0.752 175.848 176.600 -0.000 0.000 0.993 261 K CA -0.946 55.341 56.287 -0.000 0.000 0.847 261 K CB 2.096 34.596 32.500 -0.000 0.000 1.340 261 K HN 0.586 8.836 8.250 -0.000 0.000 0.446 262 N N 0.000 118.700 118.700 -0.000 0.000 0.000 262 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 262 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 262 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 262 N HN 0.000 8.380 8.380 -0.000 0.000 0.000