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 1ukl_1_F DATA FIRST_RESID 343 DATA SEQUENCE RSSINDKIIE LKDLVXGTDA KXHKSGVLRK AIDYIKYLQQ VNHKLRQENX DATA SEQUENCE VLKLANQKNK L 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 343 R HA 0.000 nan 4.340 nan 0.000 0.208 343 R C 0.000 176.301 176.300 0.002 0.000 0.893 343 R CA 0.000 56.101 56.100 0.002 0.000 0.921 343 R CB 0.000 30.301 30.300 0.002 0.000 0.687 344 S N 1.342 117.044 115.700 0.003 0.000 2.438 344 S HA 0.476 4.946 4.470 0.000 0.000 0.293 344 S C 0.695 175.297 174.600 0.003 0.000 1.141 344 S CA 0.168 58.370 58.200 0.003 0.000 1.080 344 S CB 0.610 63.812 63.200 0.003 0.000 0.978 344 S HN 0.628 nan 8.310 nan 0.000 0.479 345 S N 5.232 120.934 115.700 0.003 0.000 2.612 345 S HA 0.314 4.784 4.470 0.000 0.000 0.236 345 S C 0.441 175.044 174.600 0.004 0.000 1.395 345 S CA 0.335 58.538 58.200 0.004 0.000 1.010 345 S CB -0.506 62.696 63.200 0.004 0.000 0.829 345 S HN 0.863 nan 8.310 nan 0.000 0.491 346 I N -2.564 118.008 120.570 0.005 0.000 3.509 346 I HA 0.695 4.865 4.170 0.000 0.000 0.311 346 I C -0.559 175.562 176.117 0.006 0.000 1.178 346 I CA -1.027 60.276 61.300 0.005 0.000 0.963 346 I CB 1.090 39.093 38.000 0.005 0.000 1.352 346 I HN 0.769 nan 8.210 nan 0.000 0.482 347 N N 0.039 118.743 118.700 0.006 0.000 3.344 347 N HA 0.255 4.995 4.740 0.000 0.000 0.296 347 N C -1.401 174.113 175.510 0.007 0.000 1.571 347 N CA 0.268 53.322 53.050 0.007 0.000 0.844 347 N CB 1.835 40.326 38.487 0.007 0.000 1.718 347 N HN 0.837 nan 8.380 nan 0.000 0.589 348 D N 0.451 120.856 120.400 0.008 0.000 2.809 348 D HA -0.105 4.535 4.640 0.000 0.000 0.234 348 D C -0.229 176.075 176.300 0.007 0.000 1.111 348 D CA 0.934 54.939 54.000 0.008 0.000 0.726 348 D CB -1.078 39.727 40.800 0.008 0.000 1.089 348 D HN 0.630 nan 8.370 nan 0.000 0.436 349 K N 0.050 120.454 120.400 0.008 0.000 2.400 349 K HA 0.224 4.544 4.320 0.000 0.000 0.194 349 K C 2.250 178.854 176.600 0.008 0.000 1.033 349 K CA 0.441 56.733 56.287 0.008 0.000 1.021 349 K CB 0.313 32.818 32.500 0.009 0.000 0.808 349 K HN 0.376 nan 8.250 nan 0.000 0.505 350 I N 1.443 122.017 120.570 0.007 0.000 2.381 350 I HA -0.338 3.832 4.170 0.000 0.000 0.255 350 I C 1.993 178.109 176.117 -0.002 0.000 1.140 350 I CA 1.431 62.733 61.300 0.003 0.000 1.404 350 I CB -0.433 37.569 38.000 0.003 0.000 1.075 350 I HN 0.165 nan 8.210 nan 0.000 0.433 351 I N 0.400 120.970 120.570 0.001 0.000 2.163 351 I HA -0.283 3.887 4.170 0.000 0.000 0.240 351 I C 2.654 178.770 176.117 -0.001 0.000 1.081 351 I CA 1.577 62.876 61.300 -0.002 0.000 1.353 351 I CB -0.551 37.450 38.000 0.001 0.000 1.054 351 I HN 0.282 nan 8.210 nan 0.000 0.407 352 E N 1.389 121.591 120.200 0.004 0.000 2.077 352 E HA -0.269 4.081 4.350 0.000 0.000 0.193 352 E C 2.253 178.860 176.600 0.011 0.000 0.989 352 E CA 1.239 57.644 56.400 0.007 0.000 0.800 352 E CB -0.050 29.656 29.700 0.010 0.000 0.746 352 E HN 0.297 nan 8.360 nan 0.000 0.452 353 L N 1.671 122.902 121.223 0.013 0.000 2.083 353 L HA -0.154 4.186 4.340 0.000 0.000 0.209 353 L C 2.231 179.109 176.870 0.012 0.000 1.083 353 L CA 1.758 56.611 54.840 0.021 0.000 0.752 353 L CB -0.666 41.406 42.059 0.021 0.000 0.899 353 L HN 0.028 nan 8.230 nan 0.000 0.433 354 K N 0.241 120.638 120.400 -0.005 0.000 2.009 354 K HA -0.199 4.121 4.320 0.000 0.000 0.210 354 K C 1.708 178.294 176.600 -0.023 0.000 1.049 354 K CA 2.104 58.377 56.287 -0.024 0.000 0.929 354 K CB -0.584 31.898 32.500 -0.028 0.000 0.714 354 K HN 0.467 nan 8.250 nan 0.000 0.440 355 D N 1.397 121.790 120.400 -0.012 0.000 2.104 355 D HA -0.212 4.428 4.640 0.000 0.000 0.194 355 D C 2.066 178.363 176.300 -0.005 0.000 0.994 355 D CA 0.673 54.667 54.000 -0.010 0.000 0.830 355 D CB -0.407 40.392 40.800 -0.002 0.000 0.959 355 D HN 0.173 nan 8.370 nan 0.000 0.452 356 L N 1.151 122.383 121.223 0.015 0.000 2.013 356 L HA -0.121 4.219 4.340 0.000 0.000 0.212 356 L C 0.983 177.879 176.870 0.043 0.000 1.073 356 L CA 1.247 56.114 54.840 0.044 0.000 0.753 356 L CB -0.115 41.985 42.059 0.068 0.000 0.890 356 L HN -0.124 nan 8.230 nan 0.000 0.432 360 T N -1.772 112.768 114.554 -0.024 0.000 2.720 360 T HA 0.004 4.354 4.350 0.000 0.000 0.268 360 T C 0.365 175.055 174.700 -0.017 0.000 1.037 360 T CA 1.610 63.701 62.100 -0.016 0.000 1.144 360 T CB -0.091 68.771 68.868 -0.010 0.000 0.864 360 T HN 0.351 nan 8.240 nan 0.000 0.444 361 D N 2.063 122.451 120.400 -0.019 0.000 2.349 361 D HA 0.685 5.325 4.640 0.000 0.000 0.232 361 D C -0.356 175.930 176.300 -0.023 0.000 1.071 361 D CA -0.042 53.947 54.000 -0.018 0.000 0.832 361 D CB 1.648 42.439 40.800 -0.015 0.000 1.086 361 D HN 0.584 nan 8.370 nan 0.000 0.504 362 A N 2.375 125.182 122.820 -0.021 0.000 2.544 362 A HA 0.481 4.801 4.320 0.000 0.000 0.291 362 A C -1.011 176.561 177.584 -0.021 0.000 1.055 362 A CA -0.938 51.084 52.037 -0.026 0.000 0.651 362 A CB 1.314 20.291 19.000 -0.039 0.000 1.296 362 A HN 0.343 nan 8.150 nan 0.000 0.431 366 K N 0.011 120.484 120.400 0.122 0.000 2.365 366 K HA 0.040 4.360 4.320 0.000 0.000 0.197 366 K C 1.773 178.408 176.600 0.060 0.000 1.042 366 K CA 1.087 57.404 56.287 0.050 0.000 0.987 366 K CB 0.260 32.796 32.500 0.059 0.000 0.779 366 K HN 0.349 nan 8.250 nan 0.000 0.484 367 S N 0.285 116.115 115.700 0.217 0.000 2.388 367 S HA -0.021 4.449 4.470 0.000 0.000 0.223 367 S C 2.023 176.652 174.600 0.049 0.000 1.034 367 S CA 1.071 59.419 58.200 0.247 0.000 0.963 367 S CB -0.214 63.246 63.200 0.433 0.000 0.827 367 S HN 0.427 nan 8.310 nan 0.000 0.481 368 G N 1.290 109.860 108.800 -0.383 0.000 2.414 368 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 368 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 368 G C 1.483 176.262 174.900 -0.202 0.000 1.188 368 G CA 1.104 45.988 45.100 -0.360 0.000 0.783 368 G HN 0.432 nan 8.290 nan 0.000 0.537 369 V N 1.272 121.051 119.914 -0.224 0.000 2.278 369 V HA -0.239 3.881 4.120 0.000 0.000 0.251 369 V C 2.918 178.983 176.094 -0.049 0.000 1.062 369 V CA 1.742 63.974 62.300 -0.112 0.000 1.038 369 V CB -0.610 31.160 31.823 -0.089 0.000 0.646 369 V HN 0.329 nan 8.190 nan 0.000 0.447 370 L N -0.611 120.593 121.223 -0.032 0.000 1.961 370 L HA -0.133 4.207 4.340 0.000 0.000 0.210 370 L C 2.336 179.214 176.870 0.012 0.000 1.072 370 L CA 1.562 56.403 54.840 0.002 0.000 0.749 370 L CB -0.530 41.538 42.059 0.014 0.000 0.889 370 L HN 0.196 nan 8.230 nan 0.000 0.432 371 R N 0.208 120.715 120.500 0.011 0.000 2.535 371 R HA -0.039 4.301 4.340 0.000 0.000 0.233 371 R C 1.254 177.563 176.300 0.015 0.000 1.202 371 R CA 0.582 56.695 56.100 0.021 0.000 1.205 371 R CB -0.328 29.990 30.300 0.030 0.000 1.153 371 R HN 0.246 nan 8.270 nan 0.000 0.512 372 K N -2.495 117.910 120.400 0.009 0.000 2.585 372 K HA 0.272 4.592 4.320 0.000 0.000 0.198 372 K C 1.542 178.174 176.600 0.053 0.000 1.403 372 K CA 0.599 56.889 56.287 0.004 0.000 1.021 372 K CB 0.140 32.614 32.500 -0.044 0.000 1.558 372 K HN 0.101 nan 8.250 nan 0.000 0.524 373 A N 1.562 124.416 122.820 0.058 0.000 1.902 373 A HA -0.108 4.212 4.320 0.000 0.000 0.217 373 A C 1.964 179.623 177.584 0.125 0.000 1.181 373 A CA 1.337 53.444 52.037 0.116 0.000 0.623 373 A CB -0.681 18.365 19.000 0.076 0.000 0.818 373 A HN 0.298 nan 8.150 nan 0.000 0.443 374 I N 0.049 120.665 120.570 0.077 0.000 2.264 374 I HA -0.261 3.910 4.170 0.000 0.000 0.248 374 I C 1.712 177.881 176.117 0.086 0.000 1.111 374 I CA 1.554 62.893 61.300 0.065 0.000 1.382 374 I CB -0.540 37.486 38.000 0.044 0.000 1.060 374 I HN 0.286 nan 8.210 nan 0.000 0.418 375 D N 0.033 120.494 120.400 0.101 0.000 2.117 375 D HA -0.206 4.434 4.640 0.000 0.000 0.198 375 D C 1.981 178.409 176.300 0.212 0.000 0.982 375 D CA 1.203 55.275 54.000 0.121 0.000 0.828 375 D CB -0.383 40.469 40.800 0.087 0.000 0.967 375 D HN 0.289 nan 8.370 nan 0.000 0.464 376 Y N 1.511 121.845 120.300 0.057 0.000 2.181 376 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 376 Y C 2.199 178.182 175.900 0.137 0.000 1.146 376 Y CA 0.661 58.819 58.100 0.097 0.000 1.164 376 Y CB -0.522 37.969 38.460 0.051 0.000 0.982 376 Y HN -0.082 nan 8.280 nan 0.000 0.515 377 I N -0.339 120.259 120.570 0.046 0.000 2.252 377 I HA -0.332 3.838 4.170 0.000 0.000 0.245 377 I C 2.396 178.490 176.117 -0.037 0.000 1.102 377 I CA 1.463 62.724 61.300 -0.065 0.000 1.385 377 I CB -0.348 37.642 38.000 -0.016 0.000 1.064 377 I HN 0.083 nan 8.210 nan 0.000 0.414 378 K N 0.012 120.432 120.400 0.033 0.000 2.026 378 K HA -0.253 4.067 4.320 0.000 0.000 0.208 378 K C 2.217 178.839 176.600 0.036 0.000 1.048 378 K CA 1.913 58.218 56.287 0.031 0.000 0.929 378 K CB -0.416 32.118 32.500 0.056 0.000 0.713 378 K HN 0.244 nan 8.250 nan 0.000 0.439 379 Y N 1.673 121.971 120.300 -0.003 0.000 2.097 379 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 379 Y C 1.827 177.702 175.900 -0.042 0.000 1.152 379 Y CA 1.439 59.547 58.100 0.013 0.000 1.136 379 Y CB -0.452 38.065 38.460 0.094 0.000 0.975 379 Y HN -0.033 nan 8.280 nan 0.000 0.498 380 L N 0.219 121.311 121.223 -0.219 0.000 2.089 380 L HA -0.340 4.000 4.340 0.000 0.000 0.213 380 L C 2.555 179.255 176.870 -0.283 0.000 1.079 380 L CA 1.949 56.578 54.840 -0.352 0.000 0.758 380 L CB -0.570 41.271 42.059 -0.363 0.000 0.891 380 L HN 0.472 nan 8.230 nan 0.000 0.433 381 Q N -1.105 118.583 119.800 -0.188 0.000 2.016 381 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 381 Q C 2.261 178.194 176.000 -0.112 0.000 0.978 381 Q CA 1.148 56.879 55.803 -0.119 0.000 0.833 381 Q CB -0.121 28.572 28.738 -0.076 0.000 0.895 381 Q HN 0.466 nan 8.270 nan 0.000 0.427 382 Q N 0.269 119.986 119.800 -0.138 0.000 2.062 382 Q HA -0.176 4.164 4.340 0.000 0.000 0.209 382 Q C 2.369 178.297 176.000 -0.120 0.000 0.996 382 Q CA 1.810 57.552 55.803 -0.102 0.000 0.859 382 Q CB -1.151 27.524 28.738 -0.106 0.000 0.920 382 Q HN 0.429 nan 8.270 nan 0.000 0.415 383 V N 0.860 120.596 119.914 -0.297 0.000 2.490 383 V HA -0.229 3.891 4.120 0.000 0.000 0.250 383 V C 1.991 178.000 176.094 -0.141 0.000 1.061 383 V CA 2.368 64.519 62.300 -0.248 0.000 1.064 383 V CB -0.582 31.007 31.823 -0.390 0.000 0.670 383 V HN 0.401 nan 8.190 nan 0.000 0.461 384 N N 0.095 118.718 118.700 -0.129 0.000 2.058 384 N HA -0.316 4.425 4.740 0.000 0.000 0.191 384 N C 2.030 177.515 175.510 -0.041 0.000 1.037 384 N CA 2.220 55.225 53.050 -0.076 0.000 0.848 384 N CB -0.471 37.977 38.487 -0.065 0.000 1.021 384 N HN 0.837 nan 8.380 nan 0.000 0.422 385 H N 1.123 120.142 119.070 -0.085 0.000 2.289 385 H HA -0.085 4.471 4.556 0.000 0.000 0.294 385 H C 1.987 177.283 175.328 -0.054 0.000 1.095 385 H CA 2.321 58.332 56.048 -0.061 0.000 1.256 385 H CB -0.062 29.666 29.762 -0.057 0.000 1.359 385 H HN 0.184 nan 8.280 nan 0.000 0.487 386 K N -0.190 120.133 120.400 -0.128 0.000 2.147 386 K HA -0.103 4.217 4.320 0.000 0.000 0.205 386 K C 2.453 178.965 176.600 -0.147 0.000 1.049 386 K CA 1.336 57.529 56.287 -0.156 0.000 0.936 386 K CB -0.064 32.414 32.500 -0.037 0.000 0.722 386 K HN 0.311 nan 8.250 nan 0.000 0.446 387 L N 1.074 122.228 121.223 -0.114 0.000 2.027 387 L HA -0.177 4.163 4.340 0.000 0.000 0.206 387 L C 2.678 179.488 176.870 -0.099 0.000 1.074 387 L CA 1.309 56.097 54.840 -0.088 0.000 0.745 387 L CB -0.410 41.608 42.059 -0.069 0.000 0.898 387 L HN 0.231 nan 8.230 nan 0.000 0.433 388 R N -0.547 119.882 120.500 -0.118 0.000 2.115 388 R HA -0.177 4.163 4.340 0.000 0.000 0.230 388 R C 2.116 178.332 176.300 -0.141 0.000 1.111 388 R CA 0.932 56.967 56.100 -0.109 0.000 0.976 388 R CB -0.530 29.715 30.300 -0.092 0.000 0.870 388 R HN 0.367 nan 8.270 nan 0.000 0.445 389 Q N 1.706 121.367 119.800 -0.232 0.000 1.990 389 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 389 Q C 1.942 177.861 176.000 -0.134 0.000 0.980 389 Q CA 2.044 57.706 55.803 -0.235 0.000 0.832 389 Q CB -0.163 28.340 28.738 -0.390 0.000 0.897 389 Q HN 0.578 nan 8.270 nan 0.000 0.427 390 E N 0.768 120.896 120.200 -0.121 0.000 2.171 390 E HA -0.165 4.185 4.350 0.000 0.000 0.197 390 E C 1.009 177.574 176.600 -0.057 0.000 0.997 390 E CA 0.440 56.796 56.400 -0.073 0.000 0.810 390 E CB -0.074 29.588 29.700 -0.062 0.000 0.738 390 E HN 0.250 nan 8.360 nan 0.000 0.467 394 L N -0.008 121.202 121.223 -0.022 0.000 4.117 394 L HA 0.522 4.862 4.340 0.000 0.000 0.403 394 L C 1.262 178.122 176.870 -0.016 0.000 1.051 394 L CA 1.347 56.176 54.840 -0.018 0.000 1.521 394 L CB 0.259 42.305 42.059 -0.021 0.000 1.894 394 L HN 0.162 nan 8.230 nan 0.000 0.632 395 K N 0.039 120.428 120.400 -0.018 0.000 2.372 395 K HA 0.212 4.532 4.320 0.000 0.000 0.200 395 K C 1.212 177.804 176.600 -0.013 0.000 1.022 395 K CA 0.198 56.475 56.287 -0.015 0.000 1.125 395 K CB 0.514 33.004 32.500 -0.017 0.000 0.855 395 K HN 0.319 nan 8.250 nan 0.000 0.524 396 L N -0.839 120.376 121.223 -0.014 0.000 2.467 396 L HA 0.303 4.643 4.340 0.000 0.000 0.213 396 L C 1.421 178.286 176.870 -0.009 0.000 1.053 396 L CA 1.248 56.081 54.840 -0.011 0.000 0.847 396 L CB -0.668 41.383 42.059 -0.013 0.000 1.075 396 L HN -0.014 nan 8.230 nan 0.000 0.479 397 A N 0.465 123.279 122.820 -0.010 0.000 2.276 397 A HA -0.005 4.315 4.320 0.000 0.000 0.212 397 A C 1.455 179.034 177.584 -0.007 0.000 1.230 397 A CA 0.394 52.426 52.037 -0.008 0.000 0.844 397 A CB -0.856 18.139 19.000 -0.008 0.000 0.860 397 A HN 0.610 nan 8.150 nan 0.000 0.486 398 N N -0.329 118.366 118.700 -0.008 0.000 2.204 398 N HA 0.065 4.805 4.740 0.000 0.000 0.219 398 N C 0.547 176.053 175.510 -0.006 0.000 1.151 398 N CA 0.187 53.233 53.050 -0.007 0.000 0.867 398 N CB 0.340 38.822 38.487 -0.008 0.000 1.043 398 N HN 0.616 nan 8.380 nan 0.000 0.516 399 Q N -0.618 119.179 119.800 -0.006 0.000 2.149 399 Q HA 0.229 4.569 4.340 0.000 0.000 0.221 399 Q C 0.418 176.415 176.000 -0.005 0.000 0.807 399 Q CA 0.005 55.805 55.803 -0.005 0.000 1.000 399 Q CB 0.882 29.616 28.738 -0.006 0.000 1.157 399 Q HN 0.076 nan 8.270 nan 0.000 0.487 400 K N -0.403 119.994 120.400 -0.005 0.000 2.374 400 K HA 0.176 4.496 4.320 0.000 0.000 0.202 400 K C 0.708 177.306 176.600 -0.004 0.000 1.040 400 K CA -0.007 56.278 56.287 -0.004 0.000 1.085 400 K CB 0.638 33.136 32.500 -0.004 0.000 0.873 400 K HN 0.051 nan 8.250 nan 0.000 0.539 401 N N 1.523 120.221 118.700 -0.004 0.000 2.333 401 N HA 0.064 4.805 4.740 0.000 0.000 0.234 401 N C -0.625 174.883 175.510 -0.003 0.000 1.035 401 N CA 0.124 53.172 53.050 -0.003 0.000 1.171 401 N CB -0.028 38.456 38.487 -0.004 0.000 1.503 401 N HN -0.175 nan 8.380 nan 0.000 0.624 402 K N 1.953 122.351 120.400 -0.003 0.000 5.464 402 K HA -0.154 4.166 4.320 0.000 0.000 0.546 402 K C 0.217 176.815 176.600 -0.002 0.000 1.400 402 K CA -0.008 56.277 56.287 -0.003 0.000 1.316 402 K CB -1.264 31.234 32.500 -0.003 0.000 1.861 402 K HN 0.415 nan 8.250 nan 0.000 0.307 403 L N 0.000 121.222 121.223 -0.002 0.000 2.949 403 L HA 0.000 4.340 4.340 0.000 0.000 0.249 403 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 403 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502