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_B 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 -0.142 108.658 108.800 0.000 0.000 4.144 274 G HA2 0.545 4.505 3.960 0.000 0.000 0.261 274 G HA3 0.545 4.505 3.960 0.000 0.000 0.261 274 G C -0.482 174.418 174.900 0.000 0.000 3.644 274 G CA 0.606 45.706 45.100 0.000 0.000 0.583 274 G HN 1.239 9.529 8.290 0.000 0.000 0.247 275 G N 0.453 109.253 108.800 0.000 0.000 4.308 275 G HA2 -0.151 3.809 3.960 0.000 0.000 0.198 275 G HA3 -0.151 3.809 3.960 0.000 0.000 0.198 275 G C 0.201 175.101 174.900 0.000 0.000 0.980 275 G CA 0.328 45.428 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 0.646 121.146 120.500 0.000 0.000 2.189 276 R HA -0.014 4.326 4.340 0.000 0.000 0.223 276 R C 2.104 178.404 176.300 0.000 0.000 1.092 276 R CA 2.058 58.158 56.100 0.000 0.000 0.989 276 R CB -0.057 30.243 30.300 0.000 0.000 0.876 276 R HN 0.280 8.550 8.270 0.000 0.000 0.457 277 I N 0.609 121.179 120.570 0.000 0.000 2.141 277 I HA -0.318 3.852 4.170 0.000 0.000 0.236 277 I C 1.507 177.624 176.117 0.000 0.000 1.071 277 I CA 3.054 64.354 61.300 0.000 0.000 1.345 277 I CB -0.760 37.240 38.000 0.000 0.000 1.066 277 I HN -0.340 7.841 8.210 0.000 0.030 0.406 278 A N -1.137 121.684 122.820 0.000 0.000 1.927 278 A HA -0.310 4.010 4.320 0.000 0.000 0.220 278 A C 2.481 180.065 177.584 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 0.053 8.203 8.150 0.000 0.000 0.451 279 R N -2.302 118.198 120.500 0.000 0.000 2.082 279 R HA -0.275 4.065 4.340 0.000 0.000 0.234 279 R C 2.675 178.975 176.300 0.000 0.000 1.136 279 R CA 3.081 59.181 56.100 0.000 0.000 0.935 279 R CB -0.242 30.058 30.300 0.000 0.000 0.842 279 R HN -0.626 7.638 8.270 0.000 0.005 0.430 280 L N -1.489 119.734 121.223 0.000 0.000 2.197 280 L HA -0.416 3.924 4.340 0.000 0.000 0.215 280 L C 2.467 179.337 176.870 0.000 0.000 1.095 280 L CA 3.052 57.892 54.840 0.000 0.000 0.764 280 L CB -0.745 41.315 42.059 0.000 0.000 0.897 280 L HN -0.208 8.022 8.230 0.000 0.000 0.436 281 E N -0.713 119.487 120.200 0.000 0.000 2.028 281 E HA -0.347 4.003 4.350 0.000 0.000 0.190 281 E C 2.450 179.050 176.600 0.000 0.000 0.984 281 E CA 3.478 59.878 56.400 0.000 0.000 0.800 281 E CB -0.373 29.328 29.700 0.000 0.000 0.758 281 E HN -0.241 7.968 8.360 0.000 0.151 0.448 282 E N -0.285 119.915 120.200 0.000 0.000 2.130 282 E HA -0.370 3.980 4.350 0.000 0.000 0.196 282 E C 2.385 178.985 176.600 0.000 0.000 0.998 282 E CA 3.005 59.405 56.400 0.000 0.000 0.806 282 E CB -0.131 29.569 29.700 0.000 0.000 0.738 282 E HN -0.389 7.971 8.360 0.000 0.000 0.459 283 K N -0.662 119.738 120.400 0.000 0.000 2.025 283 K HA -0.271 4.049 4.320 0.000 0.000 0.207 283 K C 2.311 178.912 176.600 0.000 0.000 1.049 283 K CA 3.401 59.688 56.287 0.000 0.000 0.933 283 K CB 0.011 32.511 32.500 0.000 0.000 0.714 283 K HN -0.335 7.823 8.250 0.000 0.092 0.438 284 V N -0.564 119.351 119.914 0.000 0.000 2.867 284 V HA -0.436 3.684 4.120 0.000 0.000 0.260 284 V C 2.200 178.294 176.094 0.000 0.000 1.099 284 V CA 3.475 65.775 62.300 0.000 0.000 1.122 284 V CB -0.713 31.110 31.823 0.000 0.000 0.708 284 V HN -0.245 7.873 8.190 0.000 0.073 0.490 285 K N 0.533 120.933 120.400 0.000 0.000 2.044 285 K HA -0.092 4.228 4.320 0.000 0.000 0.204 285 K C 2.314 178.914 176.600 0.000 0.000 1.049 285 K CA 2.890 59.177 56.287 0.000 0.000 0.945 285 K CB -0.622 31.879 32.500 0.000 0.000 0.724 285 K HN -0.258 7.811 8.250 0.000 0.181 0.440 286 T N 3.244 117.798 114.554 0.000 0.000 2.833 286 T HA -0.285 4.065 4.350 0.000 0.000 0.269 286 T C 2.031 176.731 174.700 0.000 0.000 1.054 286 T CA 3.964 66.064 62.100 0.000 0.000 1.135 286 T CB -0.552 68.317 68.868 0.000 0.000 0.869 286 T HN -0.454 7.786 8.240 0.000 0.000 0.466 287 L N 0.556 121.780 121.223 0.000 0.000 2.005 287 L HA -0.404 3.936 4.340 0.000 0.000 0.207 287 L C 1.703 178.573 176.870 0.000 0.000 1.072 287 L CA 3.346 58.187 54.840 0.000 0.000 0.744 287 L CB -0.503 41.557 42.059 0.000 0.000 0.895 287 L HN -0.014 8.199 8.230 0.000 0.017 0.433 288 K N -1.345 119.055 120.400 0.000 0.000 2.152 288 K HA -0.405 3.915 4.320 0.000 0.000 0.206 288 K C 2.087 178.687 176.600 0.000 0.000 1.048 288 K CA 3.392 59.679 56.287 0.000 0.000 0.933 288 K CB -0.313 32.188 32.500 0.000 0.000 0.721 288 K HN -0.478 7.772 8.250 0.000 0.000 0.447 289 A N -0.734 122.086 122.820 0.000 0.000 1.828 289 A HA -0.339 3.982 4.320 0.000 0.000 0.215 289 A C 1.857 179.441 177.584 0.000 0.000 1.203 289 A CA 3.136 55.173 52.037 0.000 0.000 0.614 289 A CB -0.779 18.221 19.000 0.000 0.000 0.844 289 A HN -0.268 7.784 8.150 0.000 0.098 0.445 290 Q N -1.499 118.301 119.800 0.000 0.000 2.242 290 Q HA -0.482 3.859 4.340 0.000 0.000 0.211 290 Q C 2.687 178.687 176.000 0.001 0.000 0.992 290 Q CA 3.415 59.219 55.803 0.000 0.000 0.889 290 Q CB -0.251 28.488 28.738 0.000 0.000 0.913 290 Q HN -0.329 7.942 8.270 0.000 0.000 0.422 291 N N -0.973 117.727 118.700 0.001 0.000 2.058 291 N HA -0.299 4.441 4.740 0.001 0.000 0.191 291 N C 2.280 177.791 175.510 0.001 0.000 1.037 291 N CA 3.470 56.520 53.050 0.001 0.000 0.848 291 N CB -0.086 38.401 38.487 0.001 0.000 1.021 291 N HN -0.227 8.049 8.380 0.000 0.104 0.422 292 S N -0.229 115.471 115.700 0.001 0.000 2.440 292 S HA -0.348 4.122 4.470 0.001 0.000 0.238 292 S C 1.503 176.104 174.600 0.001 0.000 1.010 292 S CA 3.584 61.785 58.200 0.001 0.000 0.972 292 S CB -0.528 62.672 63.200 0.001 0.000 0.774 292 S HN -0.299 7.947 8.310 0.001 0.064 0.501 293 E N 2.661 122.862 120.200 0.001 0.000 2.005 293 E HA -0.240 4.110 4.350 0.001 0.000 0.191 293 E C 2.209 178.809 176.600 0.001 0.000 0.987 293 E CA 3.148 59.548 56.400 0.001 0.000 0.814 293 E CB 0.028 29.729 29.700 0.001 0.000 0.772 293 E HN -0.560 7.636 8.360 0.001 0.164 0.453 294 L N -1.483 119.740 121.223 0.001 0.000 2.349 294 L HA -0.234 4.107 4.340 0.001 0.000 0.220 294 L C 2.166 179.036 176.870 0.001 0.000 1.130 294 L CA 2.684 57.524 54.840 0.001 0.000 0.791 294 L CB -0.255 41.804 42.059 0.001 0.000 0.918 294 L HN -0.237 7.994 8.230 0.001 0.000 0.444 295 A N -0.666 122.154 122.820 0.001 0.000 1.872 295 A HA -0.306 4.014 4.320 0.001 0.000 0.214 295 A C 2.106 179.691 177.584 0.001 0.000 1.187 295 A CA 3.170 55.208 52.037 0.001 0.000 0.614 295 A CB -0.977 18.023 19.000 0.001 0.000 0.826 295 A HN -0.024 7.973 8.150 0.001 0.153 0.442 296 S N -1.261 114.439 115.700 0.001 0.000 2.382 296 S HA -0.287 4.318 4.470 0.001 -0.134 0.228 296 S C 2.006 176.607 174.600 0.001 0.000 1.027 296 S CA 3.372 61.573 58.200 0.001 0.000 0.991 296 S CB 0.027 63.228 63.200 0.001 0.000 0.823 296 S HN -0.353 7.958 8.310 0.001 0.000 0.469 297 T N 3.333 117.887 114.554 0.001 0.000 2.674 297 T HA -0.366 3.985 4.350 0.001 0.000 0.265 297 T C 1.349 176.050 174.700 0.001 0.000 1.039 297 T CA 4.098 66.199 62.100 0.001 0.000 1.150 297 T CB -0.524 68.344 68.868 0.001 0.000 0.864 297 T HN -0.289 7.941 8.240 0.001 0.011 0.427 298 A N 0.325 123.146 122.820 0.001 0.000 2.019 298 A HA -0.297 4.024 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 2.826 54.864 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 -0.215 7.936 8.150 0.001 0.000 0.449 299 N N -1.250 117.451 118.700 0.001 0.000 2.244 299 N HA -0.292 4.449 4.740 0.002 0.000 0.183 299 N C 2.040 177.551 175.510 0.001 0.000 1.016 299 N CA 3.255 56.306 53.050 0.001 0.000 0.866 299 N CB -0.080 38.407 38.487 0.001 0.000 0.980 299 N HN -0.371 7.879 8.380 0.001 0.130 0.430 300 M N 1.023 120.624 119.600 0.001 0.000 2.156 300 M HA -0.223 4.258 4.480 0.001 0.000 0.264 300 M C 1.306 177.607 176.300 0.002 0.000 1.067 300 M CA 2.985 58.286 55.300 0.001 0.000 1.131 300 M CB -0.023 32.578 32.600 0.001 0.000 1.368 300 M HN -0.213 7.960 8.290 0.001 0.118 0.416 301 L N -2.695 118.529 121.223 0.002 0.000 2.275 301 L HA -0.368 4.152 4.340 0.002 -0.179 0.215 301 L C 2.401 179.272 176.870 0.002 0.000 1.119 301 L CA 2.868 57.709 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 -0.116 8.114 8.230 0.002 0.000 0.443 302 R N -0.387 120.115 120.500 0.002 0.000 2.055 302 R HA -0.298 4.044 4.340 0.003 0.000 0.226 302 R C 2.048 178.350 176.300 0.003 0.000 1.135 302 R CA 3.774 59.875 56.100 0.003 0.000 0.959 302 R CB -0.009 30.292 30.300 0.002 0.000 0.854 302 R HN -0.095 8.027 8.270 0.002 0.150 0.431 303 E N -1.311 118.891 120.200 0.002 0.000 2.110 303 E HA -0.409 3.942 4.350 0.003 0.000 0.193 303 E C 2.297 178.898 176.600 0.003 0.000 0.988 303 E CA 2.903 59.305 56.400 0.002 0.000 0.804 303 E CB -0.635 29.067 29.700 0.002 0.000 0.745 303 E HN -0.334 8.028 8.360 0.002 0.000 0.458 304 Q N -0.922 118.880 119.800 0.002 0.000 2.083 304 Q HA -0.189 4.153 4.340 0.002 0.000 0.198 304 Q C 2.392 178.394 176.000 0.003 0.000 0.969 304 Q CA 2.762 58.567 55.803 0.003 0.000 0.838 304 Q CB 0.041 28.781 28.738 0.002 0.000 0.900 304 Q HN -0.182 8.079 8.270 0.002 0.010 0.436 305 V N 0.896 120.812 119.914 0.003 0.000 2.913 305 V HA -0.353 3.770 4.120 0.004 0.000 0.260 305 V C 1.573 177.670 176.094 0.005 0.000 1.098 305 V CA 2.768 65.070 62.300 0.004 0.000 1.121 305 V CB -0.939 30.887 31.823 0.004 0.000 0.714 305 V HN -0.290 7.794 8.190 0.003 0.108 0.487 306 A N 0.954 123.776 122.820 0.005 0.000 1.878 306 A HA -0.257 4.066 4.320 0.006 0.000 0.213 306 A C 1.600 179.187 177.584 0.005 0.000 1.192 306 A CA 3.346 55.386 52.037 0.005 0.000 0.619 306 A CB -0.631 18.371 19.000 0.004 0.000 0.837 306 A HN -0.067 7.914 8.150 0.004 0.171 0.446 307 Q N -0.913 118.890 119.800 0.005 0.000 2.124 307 Q HA -0.348 3.995 4.340 0.005 0.000 0.202 307 Q C 2.780 178.783 176.000 0.006 0.000 0.977 307 Q CA 3.088 58.894 55.803 0.005 0.000 0.850 307 Q CB -0.001 28.739 28.738 0.004 0.000 0.901 307 Q HN -0.512 7.760 8.270 0.004 0.000 0.429 308 L N -0.798 120.428 121.223 0.005 0.000 2.027 308 L HA -0.358 3.985 4.340 0.005 0.000 0.206 308 L C 1.704 178.579 176.870 0.008 0.000 1.074 308 L CA 3.238 58.082 54.840 0.006 0.000 0.745 308 L CB -0.209 41.852 42.059 0.005 0.000 0.898 308 L HN 0.024 8.248 8.230 0.005 0.010 0.433 309 K N -1.227 119.178 120.400 0.009 0.000 2.044 309 K HA -0.430 3.898 4.320 0.014 0.000 0.210 309 K C 2.789 179.398 176.600 0.014 0.000 1.049 309 K CA 3.053 59.347 56.287 0.012 0.000 0.927 309 K CB -0.591 31.915 32.500 0.011 0.000 0.713 309 K HN -0.489 7.655 8.250 0.008 0.110 0.443 310 Q N -2.244 117.563 119.800 0.012 0.000 2.096 310 Q HA -0.244 4.104 4.340 0.014 0.000 0.204 310 Q C 3.007 179.016 176.000 0.015 0.000 0.982 310 Q CA 2.550 58.361 55.803 0.013 0.000 0.850 310 Q CB -0.464 28.280 28.738 0.009 0.000 0.901 310 Q HN -0.323 7.953 8.270 0.010 -0.000 0.422 311 K N -0.642 119.766 120.400 0.012 0.000 2.209 311 K HA -0.226 4.102 4.320 0.012 0.000 0.204 311 K C 1.666 178.276 176.600 0.017 0.000 1.048 311 K CA 2.623 58.917 56.287 0.012 0.000 0.940 311 K CB -0.258 32.247 32.500 0.008 0.000 0.729 311 K HN -0.662 7.505 8.250 0.010 0.089 0.451 312 V N -2.097 117.829 119.914 0.020 0.000 2.871 312 V HA -0.177 3.957 4.120 0.023 0.000 0.256 312 V C -0.206 175.915 176.094 0.045 0.000 1.082 312 V CA 1.286 63.602 62.300 0.028 0.000 1.105 312 V CB 0.284 32.123 31.823 0.026 0.000 0.713 312 V HN -0.322 7.738 8.190 0.017 0.140 0.473 313 M N -0.041 119.582 119.600 0.038 0.000 2.760 313 M HA -0.201 4.310 4.480 0.051 0.000 0.314 313 M C -0.554 175.777 176.300 0.052 0.000 1.582 313 M CA 0.826 56.152 55.300 0.043 0.000 1.484 313 M CB -2.453 30.163 32.600 0.027 0.000 1.621 313 M HN -0.778 7.373 8.290 0.028 0.156 0.470 314 N N 1.954 120.705 118.700 0.084 0.000 2.971 314 N HA 0.052 4.835 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 0.769 53.876 53.050 0.095 0.000 1.656 314 N CB 1.490 40.016 38.487 0.065 0.000 1.566 314 N HN -0.210 8.237 8.380 0.111 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 0.133 0.000 0.758