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 2bwe_1_R DATA FIRST_RESID 326 DATA SEQUENCE LDPEERYEHQ LRQLNDMGFF DFDRNVAALR RSGGSVQGAL DSLLNG 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 326 L HA 0.000 nan 4.340 nan 0.000 0.249 326 L C 0.000 176.849 176.870 -0.035 0.000 1.165 326 L CA 0.000 54.815 54.840 -0.043 0.000 0.813 326 L CB 0.000 42.045 42.059 -0.022 0.000 0.961 327 D N 0.805 121.181 120.400 -0.039 0.000 2.757 327 D HA 0.451 5.091 4.640 -0.000 0.000 0.249 327 D C -2.053 174.252 176.300 0.007 0.000 1.168 327 D CA -1.580 52.421 54.000 0.001 0.000 0.870 327 D CB 2.574 43.380 40.800 0.009 0.000 1.411 327 D HN -0.113 nan 8.370 nan 0.000 0.525 328 P HA -0.105 nan 4.420 nan 0.000 0.215 328 P C 0.763 178.177 177.300 0.190 0.000 1.153 328 P CA 1.181 64.357 63.100 0.128 0.000 0.853 328 P CB 0.541 32.387 31.700 0.244 0.000 0.788 329 E N -0.365 119.992 120.200 0.262 0.000 2.085 329 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 329 E C 2.018 178.685 176.600 0.111 0.000 0.994 329 E CA 1.279 57.818 56.400 0.233 0.000 0.801 329 E CB -0.603 29.171 29.700 0.123 0.000 0.743 329 E HN 0.248 nan 8.360 nan 0.000 0.453 330 E N 0.056 120.284 120.200 0.047 0.000 2.072 330 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 330 E C 1.940 178.511 176.600 -0.048 0.000 0.982 330 E CA 0.813 57.215 56.400 0.005 0.000 0.803 330 E CB -0.053 29.643 29.700 -0.007 0.000 0.755 330 E HN 0.075 nan 8.360 nan 0.000 0.453 331 R N -0.582 119.833 120.500 -0.142 0.000 2.075 331 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 331 R C 0.734 176.807 176.300 -0.378 0.000 1.126 331 R CA 1.120 57.026 56.100 -0.324 0.000 0.963 331 R CB -0.081 29.871 30.300 -0.580 0.000 0.858 331 R HN 0.292 nan 8.270 nan 0.000 0.435 332 Y N 0.542 120.821 120.300 -0.034 0.000 2.746 332 Y HA 0.154 4.704 4.550 0.000 0.000 0.312 332 Y C 1.614 177.457 175.900 -0.095 0.000 1.117 332 Y CA -0.496 57.540 58.100 -0.106 0.000 1.324 332 Y CB 0.323 38.724 38.460 -0.098 0.000 1.173 332 Y HN 0.228 nan 8.280 nan 0.000 0.529 333 E N 1.173 121.408 120.200 0.059 0.000 2.021 333 E HA -0.310 4.040 4.350 -0.000 0.000 0.200 333 E C 2.125 178.774 176.600 0.082 0.000 1.015 333 E CA 1.992 58.442 56.400 0.083 0.000 0.824 333 E CB -0.280 29.468 29.700 0.079 0.000 0.762 333 E HN 0.790 nan 8.360 nan 0.000 0.454 334 H N -0.254 118.871 119.070 0.091 0.000 2.387 334 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 334 H C 1.830 177.208 175.328 0.084 0.000 1.099 334 H CA 1.594 57.688 56.048 0.076 0.000 1.315 334 H CB -0.090 29.707 29.762 0.058 0.000 1.380 334 H HN 0.209 nan 8.280 nan 0.000 0.513 335 Q N 0.980 120.577 119.800 -0.338 0.000 2.049 335 Q HA 0.078 4.418 4.340 -0.000 0.000 0.198 335 Q C 2.944 178.936 176.000 -0.012 0.000 0.971 335 Q CA 1.129 56.840 55.803 -0.154 0.000 0.833 335 Q CB -0.115 28.479 28.738 -0.240 0.000 0.896 335 Q HN 0.379 nan 8.270 nan 0.000 0.434 336 L N 0.361 121.600 121.223 0.026 0.000 2.051 336 L HA -0.275 4.065 4.340 -0.000 0.000 0.214 336 L C 2.662 179.605 176.870 0.122 0.000 1.076 336 L CA 1.364 56.260 54.840 0.095 0.000 0.758 336 L CB -0.401 41.761 42.059 0.172 0.000 0.890 336 L HN 0.242 nan 8.230 nan 0.000 0.433 337 R N -0.061 120.512 120.500 0.120 0.000 2.080 337 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 337 R C 2.297 178.675 176.300 0.130 0.000 1.137 337 R CA 1.939 58.117 56.100 0.130 0.000 0.943 337 R CB -0.318 30.057 30.300 0.125 0.000 0.846 337 R HN 0.499 nan 8.270 nan 0.000 0.431 338 Q N 0.204 120.077 119.800 0.123 0.000 2.077 338 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 338 Q C 2.341 178.409 176.000 0.113 0.000 0.989 338 Q CA 1.671 57.541 55.803 0.112 0.000 0.853 338 Q CB -0.174 28.629 28.738 0.109 0.000 0.907 338 Q HN 0.366 nan 8.270 nan 0.000 0.418 339 L N 0.682 121.964 121.223 0.098 0.000 2.017 339 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 339 L C 2.174 179.173 176.870 0.216 0.000 1.073 339 L CA 1.021 55.938 54.840 0.128 0.000 0.745 339 L CB -0.595 41.488 42.059 0.040 0.000 0.894 339 L HN 0.333 nan 8.230 nan 0.000 0.432 340 N N -0.116 118.709 118.700 0.208 0.000 2.149 340 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 340 N C 1.336 176.993 175.510 0.245 0.000 1.019 340 N CA 1.420 54.638 53.050 0.280 0.000 0.857 340 N CB -0.199 38.473 38.487 0.309 0.000 0.997 340 N HN 0.340 nan 8.380 nan 0.000 0.426 341 D N 0.638 121.144 120.400 0.178 0.000 2.221 341 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 341 D C 1.367 177.726 176.300 0.099 0.000 0.982 341 D CA 0.858 54.941 54.000 0.138 0.000 0.857 341 D CB 0.005 40.871 40.800 0.111 0.000 0.934 341 D HN 0.310 nan 8.370 nan 0.000 0.475 342 M N -1.342 118.321 119.600 0.105 0.000 2.453 342 M HA 0.186 4.665 4.480 -0.000 0.000 0.239 342 M C 1.043 177.243 176.300 -0.166 0.000 1.151 342 M CA 0.204 55.550 55.300 0.077 0.000 0.989 342 M CB 1.094 33.848 32.600 0.256 0.000 1.548 342 M HN 0.074 nan 8.290 nan 0.000 0.479 343 G N 0.394 108.996 108.800 -0.331 0.000 2.175 343 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 343 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 343 G C -0.059 174.028 174.900 -1.355 0.000 0.982 343 G CA -0.536 44.000 45.100 -0.941 0.000 0.641 343 G HN 0.426 nan 8.290 nan 0.000 0.527 344 F N 1.569 121.192 119.950 -0.545 0.000 2.619 344 F HA 0.520 5.047 4.527 0.001 0.000 0.350 344 F C 1.335 177.034 175.800 -0.168 0.000 1.259 344 F CA -0.578 57.222 58.000 -0.334 0.000 1.204 344 F CB -0.284 38.623 39.000 -0.155 0.000 1.556 344 F HN 0.114 nan 8.300 nan 0.000 0.650 345 F N -0.919 119.099 119.950 0.113 0.000 2.780 345 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 345 F C 1.220 177.096 175.800 0.126 0.000 1.146 345 F CA -0.361 57.699 58.000 0.101 0.000 1.428 345 F CB 0.122 39.151 39.000 0.048 0.000 1.115 345 F HN 0.174 nan 8.300 nan 0.000 0.583 346 D N 0.674 121.236 120.400 0.270 0.000 2.339 346 D HA -0.033 4.607 4.640 -0.000 0.000 0.241 346 D C 0.707 177.133 176.300 0.209 0.000 1.183 346 D CA -0.202 53.928 54.000 0.217 0.000 0.859 346 D CB 0.509 41.398 40.800 0.148 0.000 1.067 346 D HN 0.097 nan 8.370 nan 0.000 0.484 347 F N 4.174 124.178 119.950 0.090 0.000 2.051 347 F HA -0.185 4.342 4.527 -0.000 0.000 0.296 347 F C 1.638 177.463 175.800 0.041 0.000 1.122 347 F CA 1.478 59.518 58.000 0.067 0.000 1.201 347 F CB 0.026 39.063 39.000 0.062 0.000 0.978 347 F HN 0.325 nan 8.300 nan 0.000 0.472 348 D N 0.318 120.733 120.400 0.025 0.000 2.126 348 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 348 D C 2.462 178.675 176.300 -0.145 0.000 1.001 348 D CA 1.630 55.566 54.000 -0.107 0.000 0.841 348 D CB -0.494 40.330 40.800 0.039 0.000 0.949 348 D HN 0.330 nan 8.370 nan 0.000 0.446 349 R N 0.207 120.672 120.500 -0.059 0.000 2.091 349 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 349 R C 2.013 178.233 176.300 -0.132 0.000 1.136 349 R CA 1.085 57.146 56.100 -0.065 0.000 0.959 349 R CB -0.119 30.180 30.300 -0.001 0.000 0.856 349 R HN 0.187 nan 8.270 nan 0.000 0.437 350 N N -0.022 118.590 118.700 -0.146 0.000 2.106 350 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 350 N C 1.861 177.178 175.510 -0.322 0.000 1.029 350 N CA 1.106 54.037 53.050 -0.198 0.000 0.848 350 N CB -0.360 38.057 38.487 -0.116 0.000 1.007 350 N HN 0.007 nan 8.380 nan 0.000 0.423 351 V N 1.698 121.355 119.914 -0.429 0.000 2.295 351 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 351 V C 2.455 178.346 176.094 -0.339 0.000 1.049 351 V CA 1.717 63.742 62.300 -0.458 0.000 1.024 351 V CB -1.099 30.407 31.823 -0.528 0.000 0.648 351 V HN 0.279 nan 8.190 nan 0.000 0.447 352 A N 0.339 123.009 122.820 -0.249 0.000 1.884 352 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 352 A C 2.429 179.902 177.584 -0.185 0.000 1.197 352 A CA 2.744 54.678 52.037 -0.171 0.000 0.637 352 A CB -0.994 17.932 19.000 -0.123 0.000 0.827 352 A HN 0.621 nan 8.150 nan 0.000 0.450 353 A N -0.981 121.713 122.820 -0.210 0.000 1.930 353 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 353 A C 2.192 179.626 177.584 -0.250 0.000 1.175 353 A CA 1.460 53.374 52.037 -0.205 0.000 0.627 353 A CB -0.486 18.385 19.000 -0.216 0.000 0.815 353 A HN 0.477 nan 8.150 nan 0.000 0.443 354 L N -1.286 119.718 121.223 -0.366 0.000 2.179 354 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 354 L C 2.802 179.412 176.870 -0.433 0.000 1.096 354 L CA 0.787 55.327 54.840 -0.500 0.000 0.779 354 L CB -0.320 41.209 42.059 -0.884 0.000 0.922 354 L HN 0.336 nan 8.230 nan 0.000 0.443 355 R N -0.221 120.074 120.500 -0.341 0.000 2.096 355 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 355 R C 2.328 178.582 176.300 -0.077 0.000 1.127 355 R CA 1.253 57.283 56.100 -0.117 0.000 0.968 355 R CB -0.193 30.075 30.300 -0.053 0.000 0.861 355 R HN 0.325 nan 8.270 nan 0.000 0.440 356 R N 0.008 120.443 120.500 -0.108 0.000 2.153 356 R HA -0.026 4.314 4.340 -0.000 0.000 0.218 356 R C 2.049 178.306 176.300 -0.072 0.000 1.072 356 R CA 1.466 57.520 56.100 -0.077 0.000 0.990 356 R CB 0.098 30.348 30.300 -0.083 0.000 0.889 356 R HN 0.189 nan 8.270 nan 0.000 0.452 357 S N -0.978 114.662 115.700 -0.099 0.000 2.577 357 S HA 0.153 4.623 4.470 -0.000 0.000 0.219 357 S C 1.213 175.784 174.600 -0.048 0.000 0.962 357 S CA 0.175 58.327 58.200 -0.079 0.000 0.921 357 S CB 0.850 63.987 63.200 -0.104 0.000 0.789 357 S HN 0.426 nan 8.310 nan 0.000 0.497 358 G N 0.684 109.465 108.800 -0.031 0.000 2.198 358 G HA2 0.054 4.014 3.960 -0.000 0.000 0.260 358 G HA3 0.054 4.014 3.960 -0.000 0.000 0.260 358 G C 1.061 175.999 174.900 0.063 0.000 1.025 358 G CA 0.341 45.455 45.100 0.024 0.000 0.769 358 G HN 1.877 nan 8.290 nan 0.000 0.507 359 G N -1.838 106.972 108.800 0.018 0.000 2.176 359 G HA2 0.038 3.998 3.960 -0.000 0.000 0.232 359 G HA3 0.038 3.998 3.960 -0.000 0.000 0.232 359 G C 0.587 175.486 174.900 -0.000 0.000 0.986 359 G CA 1.186 46.325 45.100 0.064 0.000 0.643 359 G HN 2.164 nan 8.290 nan 0.000 0.522 360 S N 0.384 116.070 115.700 -0.023 0.000 2.455 360 S HA 0.455 4.925 4.470 -0.000 0.000 0.278 360 S C 1.890 176.459 174.600 -0.052 0.000 1.216 360 S CA 0.237 58.429 58.200 -0.013 0.000 1.055 360 S CB 1.137 64.327 63.200 -0.017 0.000 0.939 360 S HN 0.746 nan 8.310 nan 0.000 0.494 361 V N 5.827 125.729 119.914 -0.020 0.000 2.287 361 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 361 V C 2.655 178.705 176.094 -0.074 0.000 1.053 361 V CA 2.398 64.668 62.300 -0.051 0.000 1.027 361 V CB -1.127 30.701 31.823 0.008 0.000 0.646 361 V HN 0.985 nan 8.190 nan 0.000 0.447 362 Q N 0.530 120.306 119.800 -0.040 0.000 2.062 362 Q HA -0.233 4.107 4.340 -0.000 0.000 0.209 362 Q C 2.192 178.150 176.000 -0.070 0.000 0.996 362 Q CA 2.777 58.553 55.803 -0.045 0.000 0.859 362 Q CB -0.769 27.956 28.738 -0.022 0.000 0.920 362 Q HN 0.603 nan 8.270 nan 0.000 0.415 363 G N -0.292 108.467 108.800 -0.070 0.000 2.404 363 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 363 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 363 G C 1.491 176.319 174.900 -0.121 0.000 1.174 363 G CA 0.861 45.912 45.100 -0.082 0.000 0.780 363 G HN 0.554 nan 8.290 nan 0.000 0.537 364 A N 0.451 123.179 122.820 -0.153 0.000 1.933 364 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 364 A C 2.378 179.798 177.584 -0.273 0.000 1.175 364 A CA 1.162 53.074 52.037 -0.210 0.000 0.628 364 A CB -0.433 18.422 19.000 -0.242 0.000 0.814 364 A HN 0.354 nan 8.150 nan 0.000 0.444 365 L N -0.507 120.549 121.223 -0.279 0.000 1.971 365 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 365 L C 2.457 179.176 176.870 -0.252 0.000 1.072 365 L CA 2.559 57.188 54.840 -0.352 0.000 0.758 365 L CB -0.557 41.372 42.059 -0.216 0.000 0.889 365 L HN 0.583 nan 8.230 nan 0.000 0.433 366 D N -1.113 119.196 120.400 -0.152 0.000 2.104 366 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 366 D C 2.180 178.421 176.300 -0.099 0.000 0.994 366 D CA 1.568 55.509 54.000 -0.098 0.000 0.830 366 D CB 0.156 40.913 40.800 -0.072 0.000 0.959 366 D HN 0.147 nan 8.370 nan 0.000 0.452 367 S N -0.637 114.992 115.700 -0.118 0.000 2.374 367 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 367 S C 1.992 176.525 174.600 -0.112 0.000 1.037 367 S CA 0.859 58.995 58.200 -0.108 0.000 1.024 367 S CB -0.350 62.776 63.200 -0.123 0.000 0.861 367 S HN 0.315 nan 8.310 nan 0.000 0.456 368 L N 0.722 121.835 121.223 -0.183 0.000 2.141 368 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 368 L C 1.767 178.621 176.870 -0.027 0.000 1.094 368 L CA 0.809 55.552 54.840 -0.162 0.000 0.763 368 L CB -0.371 41.425 42.059 -0.438 0.000 0.908 368 L HN 0.284 nan 8.230 nan 0.000 0.437 369 L N 0.006 121.207 121.223 -0.037 0.000 2.599 369 L HA -0.009 4.331 4.340 -0.000 0.000 0.230 369 L C 1.205 178.086 176.870 0.020 0.000 1.141 369 L CA 0.407 55.273 54.840 0.043 0.000 0.877 369 L CB -0.258 41.827 42.059 0.043 0.000 1.009 369 L HN 0.479 nan 8.230 nan 0.000 0.447 370 N N -1.142 117.554 118.700 -0.005 0.000 2.104 370 N HA 0.171 4.911 4.740 -0.000 0.000 0.227 370 N C 0.803 176.308 175.510 -0.009 0.000 1.321 370 N CA 0.688 53.736 53.050 -0.004 0.000 0.877 370 N CB 1.490 39.971 38.487 -0.011 0.000 1.117 370 N HN 0.176 nan 8.380 nan 0.000 0.486 371 G N 0.000 108.789 108.800 -0.019 0.000 5.446 371 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 371 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 371 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925