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 3bzl_1_A DATA FIRST_RESID 245 DATA SEQUENCE QSGSLANNIK KSTVIVKN 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 245 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 245 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 245 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 245 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 246 S N 1.105 116.805 115.700 -0.000 0.000 2.370 246 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 246 S C 1.756 176.356 174.600 -0.000 0.000 1.033 246 S CA 1.774 59.974 58.200 -0.000 0.000 1.011 246 S CB -0.408 62.792 63.200 -0.000 0.000 0.852 246 S HN 0.646 8.956 8.310 -0.000 0.000 0.457 247 G N 1.062 109.862 108.800 -0.000 0.000 2.442 247 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 247 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 247 G C 1.555 176.455 174.900 -0.000 0.000 1.141 247 G CA 1.170 46.270 45.100 -0.000 0.000 0.763 247 G HN 0.532 8.822 8.290 -0.000 0.000 0.554 248 S N 0.196 115.896 115.700 -0.000 0.000 2.368 248 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 248 S C 2.150 176.750 174.600 -0.000 0.000 1.029 248 S CA 1.024 59.224 58.200 -0.000 0.000 0.988 248 S CB -0.291 62.909 63.200 -0.000 0.000 0.838 248 S HN 0.244 8.554 8.310 -0.000 0.000 0.462 249 L N 2.099 123.322 121.223 -0.000 0.000 2.046 249 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 249 L C 2.364 179.234 176.870 -0.000 0.000 1.077 249 L CA 1.877 56.717 54.840 -0.000 0.000 0.747 249 L CB -1.140 40.919 42.059 -0.000 0.000 0.896 249 L HN 0.251 8.481 8.230 -0.000 0.000 0.432 250 A N -0.560 122.260 122.820 -0.000 0.000 1.908 250 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 250 A C 2.162 179.746 177.584 -0.000 0.000 1.181 250 A CA 1.939 53.976 52.037 -0.000 0.000 0.627 250 A CB -0.813 18.187 19.000 -0.000 0.000 0.818 250 A HN 0.626 8.776 8.150 -0.000 0.000 0.445 251 N N 0.301 119.001 118.700 -0.000 0.000 2.166 251 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 251 N C 1.241 176.751 175.510 -0.000 0.000 1.019 251 N CA 1.361 54.411 53.050 -0.000 0.000 0.856 251 N CB -0.411 38.075 38.487 -0.000 0.000 0.993 251 N HN 0.451 8.831 8.380 -0.000 0.000 0.426 252 N N 1.280 119.980 118.700 -0.000 0.000 2.244 252 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 252 N C 1.784 177.294 175.510 -0.000 0.000 1.016 252 N CA 0.638 53.688 53.050 -0.000 0.000 0.866 252 N CB -0.099 38.388 38.487 -0.000 0.000 0.980 252 N HN 0.539 8.919 8.380 -0.000 0.000 0.430 253 I N -1.601 118.969 120.570 -0.000 0.000 3.968 253 I HA 0.153 4.323 4.170 -0.000 0.000 0.328 253 I C 1.588 177.705 176.117 -0.000 0.000 1.290 253 I CA 0.070 61.370 61.300 -0.000 0.000 1.163 253 I CB 0.048 38.048 38.000 -0.000 0.000 1.024 253 I HN -0.066 8.144 8.210 -0.000 0.000 0.413 254 K N 1.291 121.691 120.400 -0.000 0.000 2.283 254 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 254 K C 1.249 177.849 176.600 -0.000 0.000 1.048 254 K CA 0.854 57.141 56.287 -0.000 0.000 0.948 254 K CB -0.114 32.386 32.500 -0.000 0.000 0.742 254 K HN 0.134 8.384 8.250 -0.000 0.000 0.458 255 K N 1.254 121.654 120.400 -0.000 0.000 2.404 255 K HA 0.174 4.494 4.320 -0.000 0.000 0.194 255 K C -0.170 176.430 176.600 -0.000 0.000 1.023 255 K CA 0.053 56.340 56.287 -0.000 0.000 1.094 255 K CB 0.428 32.928 32.500 -0.000 0.000 0.841 255 K HN 0.070 8.320 8.250 -0.000 0.000 0.523 256 S N 1.335 117.035 115.700 -0.000 0.000 2.558 256 S HA -0.018 4.452 4.470 -0.000 0.000 0.293 256 S C 1.268 175.868 174.600 -0.000 0.000 1.292 256 S CA 0.195 58.395 58.200 -0.000 0.000 1.063 256 S CB 0.843 64.043 63.200 -0.000 0.000 0.831 256 S HN 0.254 8.564 8.310 -0.000 0.000 0.499 257 T N 1.924 116.478 114.554 -0.000 0.000 2.851 257 T HA 0.096 4.446 4.350 -0.000 0.000 0.262 257 T C 0.579 175.279 174.700 -0.000 0.000 1.043 257 T CA 0.700 62.800 62.100 -0.000 0.000 1.140 257 T CB 0.101 68.969 68.868 -0.000 0.000 0.872 257 T HN 0.456 8.696 8.240 -0.000 0.000 0.446 258 V N 0.211 120.125 119.914 -0.000 0.000 3.147 258 V HA 0.515 4.635 4.120 -0.000 0.000 0.299 258 V C -2.052 174.042 176.094 -0.000 0.000 1.302 258 V CA -1.211 61.089 62.300 -0.000 0.000 1.015 258 V CB 2.253 34.076 31.823 -0.000 0.000 1.086 258 V HN 0.225 8.415 8.190 -0.000 0.000 0.437 259 I N 5.049 125.619 120.570 -0.000 0.000 2.433 259 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 259 I C -0.561 175.556 176.117 -0.000 0.000 1.001 259 I CA -0.924 60.376 61.300 -0.000 0.000 1.119 259 I CB 1.902 39.902 38.000 -0.000 0.000 1.289 259 I HN 0.423 8.633 8.210 -0.000 0.000 0.438 260 V N 7.624 127.538 119.914 -0.000 0.000 2.513 260 V HA 0.576 4.696 4.120 -0.000 0.000 0.299 260 V C -0.504 175.590 176.094 -0.000 0.000 1.035 260 V CA -0.265 62.035 62.300 -0.000 0.000 0.889 260 V CB 1.726 33.549 31.823 -0.000 0.000 0.988 260 V HN 0.863 9.053 8.190 -0.000 0.000 0.440 261 K N 4.608 125.008 120.400 -0.000 0.000 2.400 261 K HA 0.634 4.954 4.320 -0.000 0.000 0.246 261 K C -0.630 175.970 176.600 -0.000 0.000 0.995 261 K CA -0.979 55.308 56.287 -0.000 0.000 0.840 261 K CB 1.756 34.256 32.500 -0.000 0.000 1.293 261 K HN 0.657 8.907 8.250 -0.000 0.000 0.445 262 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