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 1jun_1_A DATA FIRST_RESID 273 DATA SEQUENCE CGGRIARLEE KVKTLKAQNS ELASTANMLR EQVAQLKQKV MNY 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 273 C HA 0.000 4.460 4.460 0.000 0.000 0.325 273 C C 0.000 174.990 174.990 0.000 0.000 1.270 273 C CA 0.000 59.018 59.018 0.000 0.000 1.963 273 C CB 0.000 27.740 27.740 0.000 0.000 2.134 274 G N -0.154 108.646 108.800 0.000 0.000 4.144 274 G HA2 0.543 4.503 3.960 0.000 0.000 0.261 274 G HA3 0.543 4.503 3.960 0.000 0.000 0.261 274 G C -0.484 174.416 174.900 0.000 0.000 3.644 274 G CA 0.610 45.710 45.100 0.000 0.000 0.583 274 G HN 1.236 9.526 8.290 0.000 0.000 0.247 275 G N 0.431 109.231 108.800 0.000 0.000 4.308 275 G HA2 -0.149 3.811 3.960 0.000 0.000 0.198 275 G HA3 -0.149 3.811 3.960 0.000 0.000 0.198 275 G C 0.207 175.107 174.900 0.000 0.000 0.980 275 G CA 0.333 45.433 45.100 0.000 0.000 0.961 275 G HN -0.282 8.008 8.290 0.000 0.000 0.318 276 R N 0.645 121.145 120.500 0.000 0.000 2.189 276 R HA -0.013 4.327 4.340 0.000 0.000 0.218 276 R C 2.097 178.397 176.300 0.000 0.000 1.074 276 R CA 2.062 58.162 56.100 0.000 0.000 0.991 276 R CB -0.057 30.243 30.300 0.000 0.000 0.883 276 R HN 0.277 8.547 8.270 0.000 0.000 0.457 277 I N 0.610 121.180 120.570 0.000 0.000 2.141 277 I HA -0.322 3.848 4.170 0.000 0.000 0.236 277 I C 1.519 177.636 176.117 0.000 0.000 1.071 277 I CA 3.063 64.363 61.300 0.000 0.000 1.345 277 I CB -0.768 37.232 38.000 0.000 0.000 1.066 277 I HN -0.336 7.846 8.210 0.000 0.029 0.406 278 A N -1.160 121.660 122.820 0.000 0.000 1.927 278 A HA -0.310 4.010 4.320 0.000 0.000 0.220 278 A C 2.482 180.066 177.584 0.000 0.000 1.185 278 A CA 3.069 55.106 52.037 0.000 0.000 0.639 278 A CB -1.165 17.835 19.000 0.000 0.000 0.820 278 A HN 0.054 8.204 8.150 0.000 0.000 0.451 279 R N -2.284 118.216 120.500 0.000 0.000 2.082 279 R HA -0.277 4.064 4.340 0.000 0.000 0.234 279 R C 2.680 178.980 176.300 0.000 0.000 1.136 279 R CA 3.075 59.175 56.100 0.000 0.000 0.935 279 R CB -0.244 30.056 30.300 0.000 0.000 0.842 279 R HN -0.637 7.627 8.270 0.000 0.006 0.430 280 L N -1.493 119.730 121.223 0.000 0.000 2.197 280 L HA -0.417 3.923 4.340 0.000 0.000 0.215 280 L C 2.472 179.342 176.870 0.000 0.000 1.095 280 L CA 3.060 57.900 54.840 0.000 0.000 0.764 280 L CB -0.748 41.311 42.059 0.000 0.000 0.897 280 L HN -0.188 8.042 8.230 0.000 0.000 0.436 281 E N -0.721 119.479 120.200 0.000 0.000 2.028 281 E HA -0.346 4.004 4.350 0.000 0.000 0.190 281 E C 2.455 179.056 176.600 0.000 0.000 0.984 281 E CA 3.476 59.876 56.400 0.000 0.000 0.800 281 E CB -0.371 29.329 29.700 0.000 0.000 0.758 281 E HN -0.244 7.965 8.360 0.000 0.151 0.448 282 E N -0.281 119.919 120.200 0.000 0.000 2.130 282 E HA -0.368 3.982 4.350 0.000 0.000 0.196 282 E C 2.384 178.984 176.600 0.000 0.000 0.998 282 E CA 3.004 59.404 56.400 0.000 0.000 0.806 282 E CB -0.128 29.572 29.700 0.000 0.000 0.738 282 E HN -0.385 7.975 8.360 0.000 0.000 0.459 283 K N -0.654 119.746 120.400 0.000 0.000 2.025 283 K HA -0.270 4.050 4.320 0.000 0.000 0.207 283 K C 2.314 178.914 176.600 0.000 0.000 1.049 283 K CA 3.399 59.686 56.287 0.000 0.000 0.933 283 K CB 0.012 32.513 32.500 0.000 0.000 0.714 283 K HN -0.329 7.829 8.250 0.000 0.093 0.438 284 V N -0.547 119.367 119.914 0.000 0.000 2.867 284 V HA -0.437 3.683 4.120 0.000 0.000 0.260 284 V C 2.195 178.289 176.094 0.000 0.000 1.099 284 V CA 3.477 65.777 62.300 0.000 0.000 1.122 284 V CB -0.716 31.107 31.823 0.000 0.000 0.708 284 V HN -0.243 7.874 8.190 0.000 0.073 0.490 285 K N 0.541 120.941 120.400 0.000 0.000 2.044 285 K HA -0.095 4.225 4.320 0.000 0.000 0.204 285 K C 2.309 178.910 176.600 0.000 0.000 1.049 285 K CA 2.900 59.187 56.287 0.000 0.000 0.945 285 K CB -0.625 31.875 32.500 0.000 0.000 0.724 285 K HN -0.260 7.810 8.250 0.000 0.180 0.440 286 T N 3.225 117.779 114.554 0.000 0.000 2.833 286 T HA -0.285 4.066 4.350 0.000 0.000 0.269 286 T C 2.037 176.738 174.700 0.000 0.000 1.054 286 T CA 3.965 66.066 62.100 0.000 0.000 1.135 286 T CB -0.553 68.315 68.868 0.000 0.000 0.869 286 T HN -0.453 7.787 8.240 0.000 0.000 0.466 287 L N 0.576 121.800 121.223 0.000 0.000 2.005 287 L HA -0.401 3.939 4.340 0.000 0.000 0.207 287 L C 1.681 178.552 176.870 0.000 0.000 1.072 287 L CA 3.355 58.195 54.840 0.000 0.000 0.744 287 L CB -0.508 41.552 42.059 0.000 0.000 0.895 287 L HN -0.009 8.203 8.230 0.000 0.018 0.433 288 K N -1.297 119.103 120.400 0.000 0.000 2.152 288 K HA -0.406 3.914 4.320 0.000 0.000 0.206 288 K C 2.107 178.707 176.600 0.000 0.000 1.048 288 K CA 3.399 59.686 56.287 0.000 0.000 0.933 288 K CB -0.313 32.187 32.500 0.000 0.000 0.721 288 K HN -0.463 7.787 8.250 0.000 0.000 0.447 289 A N -0.801 122.019 122.820 0.000 0.000 1.828 289 A HA -0.343 3.977 4.320 0.000 0.000 0.215 289 A C 1.864 179.448 177.584 0.000 0.000 1.203 289 A CA 3.146 55.183 52.037 0.000 0.000 0.614 289 A CB -0.784 18.216 19.000 0.000 0.000 0.844 289 A HN -0.269 7.785 8.150 0.000 0.096 0.445 290 Q N -1.359 118.441 119.800 0.000 0.000 2.197 290 Q HA -0.486 3.855 4.340 0.000 0.000 0.211 290 Q C 2.558 178.558 176.000 0.001 0.000 0.993 290 Q CA 3.395 59.199 55.803 0.000 0.000 0.883 290 Q CB -0.281 28.457 28.738 0.000 0.000 0.916 290 Q HN -0.374 7.896 8.270 0.000 0.000 0.418 291 N N -1.179 117.521 118.700 0.001 0.000 2.043 291 N HA -0.274 4.467 4.740 0.001 0.000 0.193 291 N C 2.355 177.865 175.510 0.001 0.000 1.037 291 N CA 3.078 56.128 53.050 0.001 0.000 0.851 291 N CB -0.304 38.183 38.487 0.001 0.000 1.027 291 N HN -0.218 8.070 8.380 0.000 0.092 0.422 292 S N 0.062 115.763 115.700 0.001 0.000 2.442 292 S HA -0.325 4.145 4.470 0.001 0.000 0.236 292 S C 1.603 176.203 174.600 0.001 0.000 1.007 292 S CA 3.575 61.775 58.200 0.001 0.000 0.965 292 S CB -0.409 62.791 63.200 0.001 0.000 0.773 292 S HN -0.245 7.995 8.310 0.001 0.071 0.504 293 E N 2.768 122.969 120.200 0.001 0.000 2.001 293 E HA -0.248 4.103 4.350 0.001 0.000 0.193 293 E C 2.226 178.826 176.600 0.001 0.000 0.994 293 E CA 3.173 59.574 56.400 0.001 0.000 0.815 293 E CB 0.018 29.718 29.700 0.001 0.000 0.770 293 E HN -0.545 7.654 8.360 0.001 0.162 0.453 294 L N -1.550 119.674 121.223 0.001 0.000 2.349 294 L HA -0.230 4.110 4.340 0.001 0.000 0.220 294 L C 2.147 179.017 176.870 0.001 0.000 1.130 294 L CA 2.683 57.523 54.840 0.001 0.000 0.791 294 L CB -0.257 41.803 42.059 0.001 0.000 0.918 294 L HN -0.223 8.007 8.230 0.001 0.000 0.444 295 A N -0.664 122.157 122.820 0.001 0.000 1.872 295 A HA -0.310 4.010 4.320 0.001 0.000 0.214 295 A C 2.121 179.705 177.584 0.001 0.000 1.187 295 A CA 3.162 55.200 52.037 0.001 0.000 0.614 295 A CB -0.991 18.010 19.000 0.001 0.000 0.826 295 A HN -0.115 7.882 8.150 0.001 0.153 0.442 296 S N -1.300 114.400 115.700 0.001 0.000 2.382 296 S HA -0.286 4.320 4.470 0.001 -0.135 0.228 296 S C 2.007 176.608 174.600 0.001 0.000 1.027 296 S CA 3.353 61.554 58.200 0.001 0.000 0.991 296 S CB 0.030 63.231 63.200 0.001 0.000 0.823 296 S HN -0.333 7.978 8.310 0.001 0.000 0.469 297 T N 3.348 117.903 114.554 0.001 0.000 2.674 297 T HA -0.363 3.987 4.350 0.001 0.000 0.265 297 T C 1.345 176.046 174.700 0.001 0.000 1.039 297 T CA 4.091 66.191 62.100 0.001 0.000 1.150 297 T CB -0.520 68.349 68.868 0.001 0.000 0.864 297 T HN -0.296 7.934 8.240 0.001 0.011 0.427 298 A N 0.333 123.154 122.820 0.001 0.000 2.019 298 A HA -0.295 4.026 4.320 0.001 0.000 0.219 298 A C 2.081 179.666 177.584 0.001 0.000 1.164 298 A CA 2.823 54.860 52.037 0.001 0.000 0.644 298 A CB -0.783 18.218 19.000 0.001 0.000 0.805 298 A HN -0.199 7.952 8.150 0.001 0.000 0.449 299 N N -1.249 117.452 118.700 0.001 0.000 2.244 299 N HA -0.290 4.451 4.740 0.002 0.000 0.183 299 N C 2.034 177.545 175.510 0.001 0.000 1.016 299 N CA 3.260 56.311 53.050 0.001 0.000 0.866 299 N CB -0.081 38.407 38.487 0.001 0.000 0.980 299 N HN -0.371 7.879 8.380 0.001 0.131 0.430 300 M N 1.032 120.632 119.600 0.001 0.000 2.156 300 M HA -0.223 4.258 4.480 0.001 0.000 0.264 300 M C 1.305 177.606 176.300 0.002 0.000 1.067 300 M CA 2.999 58.300 55.300 0.001 0.000 1.131 300 M CB -0.021 32.580 32.600 0.001 0.000 1.368 300 M HN -0.229 7.944 8.290 0.001 0.118 0.416 301 L N -2.691 118.533 121.223 0.002 0.000 2.275 301 L HA -0.372 4.150 4.340 0.002 -0.180 0.215 301 L C 2.401 179.273 176.870 0.002 0.000 1.119 301 L CA 2.885 57.726 54.840 0.002 0.000 0.790 301 L CB -1.063 40.997 42.059 0.002 0.000 0.919 301 L HN -0.120 8.111 8.230 0.001 0.000 0.443 302 R N -0.397 120.105 120.500 0.002 0.000 2.055 302 R HA -0.300 4.042 4.340 0.003 0.000 0.226 302 R C 2.039 178.340 176.300 0.003 0.000 1.135 302 R CA 3.773 59.874 56.100 0.003 0.000 0.959 302 R CB -0.013 30.289 30.300 0.002 0.000 0.854 302 R HN -0.106 8.015 8.270 0.002 0.150 0.431 303 E N -1.324 118.877 120.200 0.002 0.000 2.110 303 E HA -0.414 3.938 4.350 0.003 0.000 0.193 303 E C 2.309 178.910 176.600 0.003 0.000 0.988 303 E CA 2.904 59.305 56.400 0.002 0.000 0.804 303 E CB -0.642 29.059 29.700 0.002 0.000 0.745 303 E HN -0.329 8.032 8.360 0.002 0.000 0.458 304 Q N -0.934 118.867 119.800 0.002 0.000 2.083 304 Q HA -0.190 4.152 4.340 0.002 0.000 0.198 304 Q C 2.391 178.393 176.000 0.003 0.000 0.969 304 Q CA 2.761 58.566 55.803 0.002 0.000 0.838 304 Q CB 0.038 28.778 28.738 0.002 0.000 0.900 304 Q HN -0.175 8.085 8.270 0.002 0.011 0.436 305 V N 0.904 120.820 119.914 0.003 0.000 2.913 305 V HA -0.354 3.769 4.120 0.004 0.000 0.260 305 V C 1.574 177.671 176.094 0.005 0.000 1.098 305 V CA 2.770 65.072 62.300 0.004 0.000 1.121 305 V CB -0.940 30.885 31.823 0.004 0.000 0.714 305 V HN -0.294 7.720 8.190 0.003 0.178 0.487 306 A N 0.974 123.796 122.820 0.005 0.000 1.878 306 A HA -0.257 4.066 4.320 0.006 0.000 0.213 306 A C 1.602 179.189 177.584 0.005 0.000 1.192 306 A CA 3.352 55.392 52.037 0.005 0.000 0.619 306 A CB -0.630 18.373 19.000 0.004 0.000 0.837 306 A HN -0.045 7.935 8.150 0.004 0.172 0.446 307 Q N -0.919 118.884 119.800 0.005 0.000 2.124 307 Q HA -0.349 3.994 4.340 0.005 0.000 0.202 307 Q C 2.781 178.784 176.000 0.006 0.000 0.977 307 Q CA 3.084 58.889 55.803 0.005 0.000 0.850 307 Q CB -0.002 28.738 28.738 0.004 0.000 0.901 307 Q HN -0.513 7.759 8.270 0.004 0.000 0.429 308 L N -0.780 120.447 121.223 0.005 0.000 2.027 308 L HA -0.358 3.986 4.340 0.005 0.000 0.206 308 L C 1.697 178.573 176.870 0.008 0.000 1.074 308 L CA 3.246 58.090 54.840 0.006 0.000 0.745 308 L CB -0.206 41.856 42.059 0.005 0.000 0.898 308 L HN 0.034 8.257 8.230 0.005 0.010 0.433 309 K N -1.244 119.162 120.400 0.009 0.000 2.044 309 K HA -0.432 3.896 4.320 0.014 0.000 0.210 309 K C 2.793 179.402 176.600 0.014 0.000 1.049 309 K CA 3.056 59.350 56.287 0.012 0.000 0.927 309 K CB -0.593 31.914 32.500 0.011 0.000 0.713 309 K HN -0.484 7.660 8.250 0.008 0.111 0.443 310 Q N -2.256 117.551 119.800 0.012 0.000 2.096 310 Q HA -0.243 4.105 4.340 0.014 0.000 0.204 310 Q C 3.001 179.010 176.000 0.015 0.000 0.982 310 Q CA 2.542 58.353 55.803 0.013 0.000 0.850 310 Q CB -0.467 28.277 28.738 0.009 0.000 0.901 310 Q HN -0.326 7.950 8.270 0.010 -0.000 0.422 311 K N -0.653 119.754 120.400 0.012 0.000 2.209 311 K HA -0.225 4.103 4.320 0.012 0.000 0.204 311 K C 1.667 178.277 176.600 0.017 0.000 1.048 311 K CA 2.621 58.915 56.287 0.012 0.000 0.940 311 K CB -0.252 32.252 32.500 0.008 0.000 0.729 311 K HN -0.668 7.498 8.250 0.010 0.090 0.451 312 V N -2.084 117.842 119.914 0.020 0.000 2.871 312 V HA -0.177 3.957 4.120 0.023 0.000 0.256 312 V C -0.216 175.905 176.094 0.045 0.000 1.082 312 V CA 1.278 63.594 62.300 0.028 0.000 1.105 312 V CB 0.281 32.120 31.823 0.026 0.000 0.713 312 V HN -0.318 7.742 8.190 0.017 0.140 0.473 313 M N -0.037 119.586 119.600 0.038 0.000 2.760 313 M HA -0.199 4.312 4.480 0.052 0.000 0.314 313 M C -0.556 175.775 176.300 0.052 0.000 1.582 313 M CA 0.820 56.146 55.300 0.043 0.000 1.484 313 M CB -2.435 30.182 32.600 0.027 0.000 1.621 313 M HN -0.785 7.366 8.290 0.028 0.156 0.470 314 N N 1.967 120.718 118.700 0.085 0.000 2.971 314 N HA 0.051 4.833 4.740 0.071 0.000 0.193 314 N C -2.195 173.430 175.510 0.191 0.000 1.259 314 N CA 0.771 53.878 53.050 0.095 0.000 1.656 314 N CB 1.486 40.012 38.487 0.065 0.000 1.566 314 N HN -0.213 8.234 8.380 0.112 0.000 0.631 315 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 315 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 315 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 315 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 315 Y HN 0.000 8.360 8.280 0.134 0.000 0.758