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 2wx4_1_B DATA FIRST_RESID 326 DATA SEQUENCE DLLLNSTQFV QAFTYLIQND KEFANKLHKA YLNGCSNLLL D 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 D HA 0.000 nan 4.640 nan 0.000 0.175 326 D C 0.000 176.305 176.300 0.008 0.000 2.045 326 D CA 0.000 54.004 54.000 0.007 0.000 0.868 326 D CB 0.000 40.804 40.800 0.006 0.000 0.688 327 L N 0.962 122.192 121.223 0.011 0.000 1.993 327 L HA 0.147 4.487 4.340 -0.000 0.000 0.206 327 L C 0.145 177.025 176.870 0.017 0.000 1.074 327 L CA 0.343 55.191 54.840 0.013 0.000 0.746 327 L CB -0.197 41.872 42.059 0.016 0.000 0.896 327 L HN 0.441 nan 8.230 nan 0.000 0.435 328 L N 0.611 121.849 121.223 0.024 0.000 3.133 328 L HA -0.162 4.178 4.340 -0.000 0.000 0.697 328 L C -0.170 176.720 176.870 0.033 0.000 1.093 328 L CA 0.503 55.357 54.840 0.024 0.000 1.305 328 L CB -1.413 40.651 42.059 0.010 0.000 1.841 328 L HN 0.073 nan 8.230 nan 0.000 0.896 329 L N 2.472 123.732 121.223 0.063 0.000 2.499 329 L HA 0.132 4.471 4.340 -0.000 0.000 0.281 329 L C 1.309 178.220 176.870 0.069 0.000 1.234 329 L CA 0.092 54.984 54.840 0.085 0.000 0.839 329 L CB 0.227 42.382 42.059 0.159 0.000 1.104 329 L HN 0.764 nan 8.230 nan 0.000 0.500 330 N N 0.293 119.033 118.700 0.067 0.000 2.413 330 N HA 0.052 4.792 4.740 -0.000 0.000 0.266 330 N C 0.743 176.311 175.510 0.097 0.000 1.238 330 N CA -0.023 53.057 53.050 0.051 0.000 0.972 330 N CB 1.079 39.587 38.487 0.035 0.000 1.210 330 N HN 0.644 nan 8.380 nan 0.000 0.547 331 S N -0.839 114.901 115.700 0.067 0.000 2.419 331 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 331 S C 1.665 176.359 174.600 0.156 0.000 1.016 331 S CA 1.352 59.620 58.200 0.113 0.000 0.974 331 S CB -0.812 62.414 63.200 0.044 0.000 0.786 331 S HN 0.685 nan 8.310 nan 0.000 0.492 332 T N 2.575 117.190 114.554 0.101 0.000 2.708 332 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 332 T C 2.035 176.795 174.700 0.100 0.000 1.037 332 T CA 1.766 63.917 62.100 0.086 0.000 1.146 332 T CB -0.390 68.510 68.868 0.054 0.000 0.865 332 T HN 0.590 nan 8.240 nan 0.000 0.435 333 Q N -0.329 119.535 119.800 0.107 0.000 2.119 333 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 333 Q C 2.046 178.132 176.000 0.142 0.000 0.972 333 Q CA 1.272 57.135 55.803 0.099 0.000 0.847 333 Q CB -0.315 28.472 28.738 0.083 0.000 0.903 333 Q HN 0.553 nan 8.270 nan 0.000 0.433 334 F N 0.912 120.892 119.950 0.051 0.000 2.102 334 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 334 F C 1.978 177.853 175.800 0.126 0.000 1.105 334 F CA 1.037 59.088 58.000 0.084 0.000 1.239 334 F CB -0.233 38.802 39.000 0.058 0.000 0.991 334 F HN -0.211 nan 8.300 nan 0.000 0.474 335 V N 0.728 120.690 119.914 0.079 0.000 2.287 335 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 335 V C 2.386 178.473 176.094 -0.012 0.000 1.053 335 V CA 2.419 64.709 62.300 -0.015 0.000 1.027 335 V CB -0.880 30.988 31.823 0.074 0.000 0.646 335 V HN 0.428 nan 8.190 nan 0.000 0.447 336 Q N -0.434 119.380 119.800 0.023 0.000 2.061 336 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 336 Q C 2.415 178.435 176.000 0.033 0.000 0.984 336 Q CA 1.957 57.779 55.803 0.032 0.000 0.846 336 Q CB -0.441 28.311 28.738 0.023 0.000 0.902 336 Q HN 0.688 nan 8.270 nan 0.000 0.421 337 A N 0.212 123.030 122.820 -0.003 0.000 1.902 337 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 337 A C 1.859 179.425 177.584 -0.030 0.000 1.181 337 A CA 1.116 53.148 52.037 -0.009 0.000 0.623 337 A CB -0.758 18.230 19.000 -0.020 0.000 0.818 337 A HN 0.405 nan 8.150 nan 0.000 0.443 338 F N 1.021 120.791 119.950 -0.300 0.000 2.113 338 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 338 F C 2.660 178.395 175.800 -0.108 0.000 1.103 338 F CA 2.241 60.056 58.000 -0.309 0.000 1.248 338 F CB -0.584 38.035 39.000 -0.635 0.000 0.999 338 F HN 0.204 nan 8.300 nan 0.000 0.475 339 T N -0.539 114.097 114.554 0.138 0.000 2.665 339 T HA -0.325 4.025 4.350 -0.000 0.000 0.268 339 T C 1.590 176.319 174.700 0.048 0.000 1.035 339 T CA 2.066 64.227 62.100 0.101 0.000 1.151 339 T CB -0.818 68.102 68.868 0.087 0.000 0.862 339 T HN 0.458 nan 8.240 nan 0.000 0.438 340 Y N 1.109 121.379 120.300 -0.050 0.000 2.133 340 Y HA -0.083 4.467 4.550 0.000 0.000 0.287 340 Y C 2.189 178.035 175.900 -0.090 0.000 1.134 340 Y CA 0.961 59.024 58.100 -0.061 0.000 1.133 340 Y CB -0.596 37.829 38.460 -0.057 0.000 0.987 340 Y HN 0.060 nan 8.280 nan 0.000 0.502 341 L N 0.591 121.772 121.223 -0.070 0.000 1.978 341 L HA -0.282 4.058 4.340 -0.000 0.000 0.218 341 L C 2.413 179.171 176.870 -0.186 0.000 1.075 341 L CA 2.104 56.831 54.840 -0.188 0.000 0.767 341 L CB -0.986 40.867 42.059 -0.344 0.000 0.890 341 L HN 0.476 nan 8.230 nan 0.000 0.434 342 I N -1.368 119.096 120.570 -0.177 0.000 2.567 342 I HA -0.299 3.870 4.170 -0.000 0.000 0.257 342 I C 1.998 178.044 176.117 -0.119 0.000 1.184 342 I CA 1.099 62.340 61.300 -0.099 0.000 1.451 342 I CB 0.021 37.981 38.000 -0.067 0.000 1.089 342 I HN 0.508 nan 8.210 nan 0.000 0.441 343 Q N -0.399 119.294 119.800 -0.178 0.000 2.408 343 Q HA 0.018 4.358 4.340 -0.000 0.000 0.205 343 Q C 1.316 177.165 176.000 -0.252 0.000 0.919 343 Q CA 0.532 56.218 55.803 -0.194 0.000 0.932 343 Q CB 0.397 29.025 28.738 -0.184 0.000 1.058 343 Q HN 0.553 nan 8.270 nan 0.000 0.517 344 N N -0.355 118.151 118.700 -0.324 0.000 2.486 344 N HA -0.044 4.696 4.740 -0.000 0.000 0.242 344 N C -0.298 175.105 175.510 -0.179 0.000 1.083 344 N CA 0.126 52.982 53.050 -0.324 0.000 0.844 344 N CB 0.789 38.901 38.487 -0.624 0.000 1.527 344 N HN 0.055 nan 8.380 nan 0.000 0.462 345 D N 2.269 122.585 120.400 -0.140 0.000 2.352 345 D HA 0.087 4.727 4.640 -0.000 0.000 0.245 345 D C 0.698 176.989 176.300 -0.014 0.000 1.224 345 D CA 0.152 54.124 54.000 -0.046 0.000 0.879 345 D CB 1.107 41.900 40.800 -0.012 0.000 1.057 345 D HN -0.002 nan 8.370 nan 0.000 0.491 346 K N 2.706 123.092 120.400 -0.024 0.000 2.103 346 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 346 K C 1.611 178.210 176.600 -0.001 0.000 1.052 346 K CA 0.542 56.813 56.287 -0.026 0.000 0.945 346 K CB 0.248 32.728 32.500 -0.033 0.000 0.722 346 K HN 0.514 nan 8.250 nan 0.000 0.443 347 E N 0.167 120.383 120.200 0.027 0.000 2.049 347 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 347 E C 1.785 178.432 176.600 0.079 0.000 1.007 347 E CA 1.394 57.823 56.400 0.049 0.000 0.809 347 E CB -0.145 29.591 29.700 0.059 0.000 0.749 347 E HN 0.209 nan 8.360 nan 0.000 0.450 348 F N 0.841 120.762 119.950 -0.049 0.000 2.146 348 F HA -0.038 4.489 4.527 0.000 0.000 0.298 348 F C 2.054 177.823 175.800 -0.052 0.000 1.096 348 F CA 1.438 59.403 58.000 -0.059 0.000 1.275 348 F CB -0.676 38.258 39.000 -0.112 0.000 1.008 348 F HN 0.106 nan 8.300 nan 0.000 0.480 349 A N 0.408 123.129 122.820 -0.165 0.000 1.908 349 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 349 A C 2.026 179.508 177.584 -0.170 0.000 1.181 349 A CA 2.101 54.006 52.037 -0.221 0.000 0.627 349 A CB -0.945 17.983 19.000 -0.120 0.000 0.818 349 A HN 0.492 nan 8.150 nan 0.000 0.445 350 N N -0.497 118.149 118.700 -0.091 0.000 2.270 350 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 350 N C 1.597 177.102 175.510 -0.008 0.000 1.016 350 N CA 1.428 54.478 53.050 -0.000 0.000 0.870 350 N CB -0.304 38.191 38.487 0.015 0.000 0.979 350 N HN 0.630 nan 8.380 nan 0.000 0.431 351 K N 0.760 121.102 120.400 -0.097 0.000 2.009 351 K HA -0.006 4.313 4.320 -0.000 0.000 0.210 351 K C 1.905 178.423 176.600 -0.137 0.000 1.049 351 K CA 0.907 57.132 56.287 -0.105 0.000 0.929 351 K CB -0.196 32.239 32.500 -0.110 0.000 0.714 351 K HN 0.065 nan 8.250 nan 0.000 0.440 352 L N -0.030 121.016 121.223 -0.295 0.000 2.079 352 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 352 L C 2.702 179.580 176.870 0.012 0.000 1.081 352 L CA 1.531 56.264 54.840 -0.177 0.000 0.752 352 L CB -0.567 41.328 42.059 -0.275 0.000 0.896 352 L HN 0.478 nan 8.230 nan 0.000 0.433 353 H N 0.355 119.383 119.070 -0.070 0.000 2.357 353 H HA -0.203 4.353 4.556 -0.000 0.000 0.301 353 H C 2.342 177.736 175.328 0.109 0.000 1.082 353 H CA 1.778 57.848 56.048 0.038 0.000 1.342 353 H CB 0.342 30.103 29.762 -0.001 0.000 1.389 353 H HN 0.242 nan 8.280 nan 0.000 0.511 354 K N 0.467 120.852 120.400 -0.024 0.000 2.002 354 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 354 K C 2.396 178.959 176.600 -0.061 0.000 1.048 354 K CA 1.169 57.410 56.287 -0.077 0.000 0.930 354 K CB -0.198 32.285 32.500 -0.028 0.000 0.714 354 K HN 0.256 nan 8.250 nan 0.000 0.438 355 A N 0.908 123.718 122.820 -0.016 0.000 1.881 355 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 355 A C 2.127 179.717 177.584 0.010 0.000 1.215 355 A CA 2.140 54.180 52.037 0.005 0.000 0.648 355 A CB -1.346 17.672 19.000 0.030 0.000 0.832 355 A HN 0.666 nan 8.150 nan 0.000 0.455 356 Y N 0.428 120.677 120.300 -0.085 0.000 2.128 356 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 356 Y C 2.023 177.848 175.900 -0.124 0.000 1.154 356 Y CA 1.978 60.027 58.100 -0.085 0.000 1.149 356 Y CB -0.448 37.977 38.460 -0.058 0.000 0.976 356 Y HN 0.233 nan 8.280 nan 0.000 0.505 357 L N 0.241 121.230 121.223 -0.390 0.000 2.042 357 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 357 L C 2.355 179.045 176.870 -0.301 0.000 1.076 357 L CA 1.960 56.536 54.840 -0.441 0.000 0.749 357 L CB -0.786 41.084 42.059 -0.316 0.000 0.893 357 L HN 0.319 nan 8.230 nan 0.000 0.432 358 N N 0.117 118.701 118.700 -0.193 0.000 2.120 358 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 358 N C 1.809 177.239 175.510 -0.134 0.000 1.024 358 N CA 1.473 54.444 53.050 -0.130 0.000 0.852 358 N CB -0.196 38.244 38.487 -0.079 0.000 1.003 358 N HN 0.254 nan 8.380 nan 0.000 0.424 359 G N -0.228 108.482 108.800 -0.149 0.000 2.421 359 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 359 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 359 G C 1.826 176.622 174.900 -0.173 0.000 1.171 359 G CA 1.018 46.041 45.100 -0.128 0.000 0.775 359 G HN 0.466 nan 8.290 nan 0.000 0.543 360 C N 0.135 119.251 119.300 -0.308 0.000 2.401 360 C HA -0.071 4.389 4.460 -0.000 0.000 0.276 360 C C 3.353 178.233 174.990 -0.182 0.000 1.233 360 C CA 1.463 60.300 59.018 -0.302 0.000 1.753 360 C CB -0.916 26.528 27.740 -0.495 0.000 2.029 360 C HN 0.476 nan 8.230 nan 0.000 0.478 361 S N 0.788 116.388 115.700 -0.168 0.000 2.359 361 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 361 S C 1.750 176.302 174.600 -0.081 0.000 1.035 361 S CA 1.792 59.926 58.200 -0.110 0.000 1.018 361 S CB -0.407 62.734 63.200 -0.098 0.000 0.876 361 S HN 0.630 nan 8.310 nan 0.000 0.448 362 N N 1.494 120.148 118.700 -0.078 0.000 2.069 362 N HA -0.067 4.673 4.740 -0.000 0.000 0.191 362 N C 1.810 177.290 175.510 -0.050 0.000 1.031 362 N CA 1.211 54.228 53.050 -0.055 0.000 0.852 362 N CB -0.812 37.646 38.487 -0.048 0.000 1.018 362 N HN 0.367 nan 8.380 nan 0.000 0.423 363 L N 0.458 121.646 121.223 -0.059 0.000 1.994 363 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 363 L C 2.189 179.033 176.870 -0.042 0.000 1.071 363 L CA 1.065 55.877 54.840 -0.047 0.000 0.745 363 L CB -0.246 41.782 42.059 -0.052 0.000 0.892 363 L HN 0.131 nan 8.230 nan 0.000 0.431 364 L N -1.184 120.008 121.223 -0.053 0.000 2.127 364 L HA -0.105 4.235 4.340 -0.000 0.000 0.203 364 L C 1.866 178.716 176.870 -0.035 0.000 1.080 364 L CA 0.658 55.473 54.840 -0.042 0.000 0.768 364 L CB -0.091 41.938 42.059 -0.049 0.000 0.924 364 L HN 0.224 nan 8.230 nan 0.000 0.444 365 L N -0.996 120.203 121.223 -0.039 0.000 2.628 365 L HA 0.189 4.529 4.340 -0.000 0.000 0.229 365 L C -0.339 176.514 176.870 -0.027 0.000 1.137 365 L CA -0.404 54.417 54.840 -0.031 0.000 0.909 365 L CB -0.628 41.411 42.059 -0.034 0.000 1.137 365 L HN 0.162 nan 8.230 nan 0.000 0.470 366 D N 0.000 120.383 120.400 -0.028 0.000 0.000 366 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 366 D CA 0.000 53.986 54.000 -0.023 0.000 0.000 366 D CB 0.000 40.789 40.800 -0.018 0.000 0.000 366 D HN 0.000 nan 8.370 nan 0.000 0.000