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 2epr_1_A DATA FIRST_RESID 343 DATA SEQUENCE GSSGSSGRTR KQVACEICGK IFRDVYHLNR HKLSHSGEKP YSSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 343 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 343 G C 0.000 174.899 174.900 -0.001 0.000 0.946 343 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 344 S N 0.169 115.868 115.700 -0.001 0.000 2.556 344 S HA 0.113 4.582 4.470 -0.002 0.000 0.280 344 S C 0.532 175.131 174.600 -0.001 0.000 1.141 344 S CA 0.159 58.358 58.200 -0.002 0.000 0.883 344 S CB 2.007 65.207 63.200 -0.002 0.000 1.103 344 S HN -0.324 7.985 8.310 -0.001 0.000 0.453 345 S N 4.045 119.744 115.700 -0.002 0.000 2.335 345 S HA -0.064 4.405 4.470 -0.001 0.000 0.217 345 S C 0.762 175.361 174.600 -0.001 0.000 1.032 345 S CA 0.586 58.785 58.200 -0.002 0.000 0.985 345 S CB 0.123 63.322 63.200 -0.002 0.000 0.896 345 S HN 0.310 8.619 8.310 -0.002 0.000 0.445 346 G N 3.616 112.415 108.800 -0.002 0.000 2.303 346 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.260 346 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.260 346 G C -0.435 174.464 174.900 -0.002 0.000 1.106 346 G CA -0.118 44.981 45.100 -0.002 0.000 0.900 346 G HN 0.157 8.446 8.290 -0.002 0.000 0.495 347 S N -0.439 115.260 115.700 -0.002 0.000 3.148 347 S HA 0.128 4.597 4.470 -0.002 0.000 0.246 347 S C 0.723 175.322 174.600 -0.002 0.000 1.041 347 S CA 0.118 58.317 58.200 -0.002 0.000 0.813 347 S CB 1.330 64.529 63.200 -0.002 0.000 0.813 347 S HN 0.215 8.524 8.310 -0.002 0.000 0.546 348 S N 2.827 118.526 115.700 -0.002 0.000 2.718 348 S HA 0.299 4.768 4.470 -0.002 0.000 0.300 348 S C -0.292 174.307 174.600 -0.003 0.000 1.117 348 S CA -0.003 58.195 58.200 -0.003 0.000 1.002 348 S CB 1.365 64.563 63.200 -0.003 0.000 1.092 348 S HN 0.081 8.390 8.310 -0.002 0.000 0.542 349 G N 0.004 108.802 108.800 -0.003 0.000 2.317 349 G HA2 0.026 3.984 3.960 -0.003 0.000 0.293 349 G HA3 0.026 3.984 3.960 -0.003 0.000 0.293 349 G C -1.939 172.959 174.900 -0.004 0.000 1.287 349 G CA -0.168 44.930 45.100 -0.003 0.000 0.850 349 G HN -0.257 8.032 8.290 -0.003 0.000 0.515 350 R N 1.303 121.801 120.500 -0.004 0.000 2.235 350 R HA 0.187 4.524 4.340 -0.005 0.000 0.338 350 R C -0.616 175.682 176.300 -0.003 0.000 1.087 350 R CA -0.263 55.834 56.100 -0.004 0.000 0.948 350 R CB 0.210 30.507 30.300 -0.005 0.000 1.099 350 R HN 0.107 8.375 8.270 -0.004 0.000 0.483 351 T N 4.304 118.856 114.554 -0.003 0.000 2.928 351 T HA -0.170 4.179 4.350 -0.002 0.000 0.305 351 T C 0.490 175.189 174.700 -0.002 0.000 1.035 351 T CA 0.214 62.313 62.100 -0.002 0.000 1.145 351 T CB 1.108 69.974 68.868 -0.003 0.000 0.963 351 T HN 0.152 8.390 8.240 -0.004 0.000 0.545 352 R N 6.187 126.687 120.500 0.000 0.000 2.235 352 R HA 0.054 4.395 4.340 0.002 0.000 0.338 352 R C -0.829 175.473 176.300 0.003 0.000 1.087 352 R CA 0.229 56.331 56.100 0.003 0.000 0.948 352 R CB 0.448 30.751 30.300 0.005 0.000 1.099 352 R HN 0.298 8.569 8.270 0.001 0.000 0.483 353 K N 2.088 122.489 120.400 0.002 0.000 2.706 353 K HA 0.202 4.524 4.320 0.003 0.000 0.203 353 K C -0.940 175.662 176.600 0.002 0.000 1.102 353 K CA -0.133 56.154 56.287 0.001 0.000 1.058 353 K CB 0.201 32.698 32.500 -0.004 0.000 0.779 353 K HN 0.421 8.672 8.250 0.001 0.000 0.483 354 Q N -1.734 118.071 119.800 0.009 0.000 2.693 354 Q HA 0.410 4.926 4.340 0.014 -0.168 0.306 354 Q C -1.762 174.262 176.000 0.040 0.000 0.969 354 Q CA -1.435 54.379 55.803 0.018 0.000 0.757 354 Q CB 3.040 31.784 28.738 0.009 0.000 1.494 354 Q HN -0.680 7.597 8.270 0.011 0.000 0.459 355 V N 0.274 120.232 119.914 0.074 0.000 2.581 355 V HA 0.261 4.427 4.120 0.077 0.000 0.303 355 V C -1.740 174.442 176.094 0.148 0.000 1.041 355 V CA -0.876 61.489 62.300 0.110 0.000 0.907 355 V CB 1.981 33.883 31.823 0.131 0.000 0.994 355 V HN 0.018 8.257 8.190 0.082 0.000 0.442 356 A N 4.974 127.870 122.820 0.127 0.000 2.385 356 A HA 0.538 5.092 4.320 0.128 -0.158 0.290 356 A C -1.421 176.244 177.584 0.135 0.000 1.094 356 A CA -1.419 50.687 52.037 0.115 0.000 0.729 356 A CB 1.756 20.786 19.000 0.050 0.000 1.194 356 A HN 0.034 8.244 8.150 0.101 0.000 0.442 357 C N 5.273 124.692 119.300 0.200 0.000 2.555 357 C HA 0.029 4.591 4.460 0.170 0.000 0.385 357 C C 0.767 175.834 174.990 0.128 0.000 1.296 357 C CA 0.379 59.517 59.018 0.200 0.000 1.757 357 C CB -0.116 27.820 27.740 0.328 0.000 2.445 357 C HN 0.457 8.836 8.230 0.249 0.000 0.571 358 E N 8.140 128.388 120.200 0.080 0.000 2.230 358 E HA -0.098 4.275 4.350 0.039 0.000 0.192 358 E C 0.320 176.928 176.600 0.014 0.000 0.987 358 E CA 1.631 58.053 56.400 0.038 0.000 0.841 358 E CB -0.037 29.673 29.700 0.016 0.000 0.783 358 E HN 0.650 9.055 8.360 0.076 0.000 0.481 359 I N -2.301 118.260 120.570 -0.015 0.000 2.118 359 I HA -0.332 3.759 4.170 -0.132 0.000 0.241 359 I C 0.815 176.883 176.117 -0.082 0.000 1.070 359 I CA 2.327 63.539 61.300 -0.147 0.000 1.327 359 I CB 0.152 37.870 38.000 -0.470 0.000 1.034 359 I HN -0.243 7.953 8.210 0.019 0.026 0.405 360 C N -5.307 114.038 119.300 0.075 0.000 2.689 360 C HA 0.128 4.650 4.460 0.104 0.000 0.336 360 C C 0.875 175.937 174.990 0.120 0.000 1.304 360 C CA -1.246 57.871 59.018 0.165 0.000 1.860 360 C CB 2.230 30.204 27.740 0.390 0.000 2.405 360 C HN -0.481 7.852 8.230 0.172 0.000 0.557 361 G N 2.354 111.224 108.800 0.116 0.000 3.030 361 G HA2 -0.227 3.865 3.960 0.049 0.000 0.233 361 G HA3 -0.227 3.759 3.960 0.042 0.000 0.233 361 G C -1.343 173.573 174.900 0.025 0.000 1.091 361 G CA -0.062 45.073 45.100 0.059 0.000 1.113 361 G HN -0.181 8.203 8.290 0.158 0.000 0.556 362 K N -0.241 120.164 120.400 0.007 0.000 2.495 362 K HA 0.424 4.653 4.320 -0.153 0.000 0.268 362 K C -1.688 174.773 176.600 -0.231 0.000 1.008 362 K CA -2.092 54.100 56.287 -0.157 0.000 0.882 362 K CB 4.212 36.555 32.500 -0.262 0.000 1.443 362 K HN -0.213 8.077 8.250 0.067 0.000 0.447 363 I N -1.953 118.343 120.570 -0.455 0.000 2.530 363 I HA 0.575 4.796 4.170 -0.135 -0.132 0.297 363 I C -0.727 174.984 176.117 -0.675 0.000 1.011 363 I CA -2.170 58.920 61.300 -0.350 0.000 1.107 363 I CB 1.329 39.213 38.000 -0.193 0.000 1.285 363 I HN 0.084 7.981 8.210 -0.520 0.000 0.436 364 F N 2.182 122.105 119.950 -0.045 0.000 2.650 364 F HA 0.426 4.940 4.527 -0.023 0.000 0.320 364 F C 0.461 176.220 175.800 -0.069 0.000 1.091 364 F CA -1.656 56.321 58.000 -0.038 0.000 0.962 364 F CB 3.317 42.309 39.000 -0.014 0.000 1.363 364 F HN 0.853 9.109 8.300 0.091 0.099 0.482 365 R N 0.324 120.864 120.500 0.067 0.000 2.056 365 R HA -0.178 4.134 4.340 -0.047 0.000 0.227 365 R C -0.794 175.474 176.300 -0.054 0.000 1.149 365 R CA 3.754 59.804 56.100 -0.084 0.000 0.937 365 R CB 0.884 31.016 30.300 -0.281 0.000 0.835 365 R HN 0.633 8.962 8.270 0.099 0.000 0.430 366 D N -7.411 112.941 120.400 -0.080 0.000 2.592 366 D HA 0.160 4.813 4.640 0.022 0.000 0.263 366 D C 1.090 177.433 176.300 0.073 0.000 1.132 366 D CA -1.346 52.659 54.000 0.008 0.000 0.996 366 D CB 2.564 43.366 40.800 0.004 0.000 1.442 366 D HN -0.506 7.741 8.370 -0.204 0.000 0.486 367 V N 1.729 121.690 119.914 0.078 0.000 2.469 367 V HA -0.422 3.709 4.120 0.018 0.000 0.251 367 V C 0.609 176.757 176.094 0.089 0.000 1.064 367 V CA 3.096 65.431 62.300 0.058 0.000 1.066 367 V CB 0.018 31.869 31.823 0.047 0.000 0.667 367 V HN 0.456 8.687 8.190 0.069 0.000 0.461 368 Y N -0.770 119.564 120.300 0.056 0.000 2.241 368 Y HA -0.433 4.294 4.550 0.050 -0.146 0.286 368 Y C 1.646 177.631 175.900 0.142 0.000 1.166 368 Y CA 3.161 61.321 58.100 0.099 0.000 1.203 368 Y CB 0.023 38.570 38.460 0.144 0.000 0.977 368 Y HN -0.563 7.856 8.280 0.275 0.026 0.529 369 H N -3.080 116.043 119.070 0.088 0.000 2.431 369 H HA -0.114 4.462 4.556 0.034 0.000 0.295 369 H C 1.920 177.072 175.328 -0.294 0.000 1.038 369 H CA 1.830 57.867 56.048 -0.017 0.000 1.360 369 H CB 1.077 30.901 29.762 0.103 0.000 1.433 369 H HN -0.486 7.888 8.280 0.392 0.141 0.536 370 L N 0.587 121.659 121.223 -0.252 0.000 2.201 370 L HA -0.220 3.574 4.340 -0.910 0.000 0.212 370 L C 0.817 177.562 176.870 -0.208 0.000 1.105 370 L CA 2.027 56.597 54.840 -0.450 0.000 0.775 370 L CB -0.161 41.724 42.059 -0.290 0.000 0.913 370 L HN -0.474 7.616 8.230 -0.085 0.089 0.440 371 N N -0.767 117.839 118.700 -0.158 0.000 2.104 371 N HA -0.424 4.252 4.740 -0.107 0.000 0.190 371 N C 2.165 177.585 175.510 -0.151 0.000 1.024 371 N CA 3.964 56.925 53.050 -0.147 0.000 0.853 371 N CB -0.372 37.995 38.487 -0.200 0.000 1.008 371 N HN 0.185 8.456 8.380 -0.139 0.026 0.424 372 R N -2.571 117.825 120.500 -0.173 0.000 2.148 372 R HA -0.200 4.054 4.340 -0.142 0.000 0.223 372 R C 1.736 177.964 176.300 -0.120 0.000 1.088 372 R CA 1.972 57.986 56.100 -0.145 0.000 0.985 372 R CB -0.162 30.052 30.300 -0.144 0.000 0.880 372 R HN -0.596 7.556 8.270 -0.196 0.000 0.451 373 H N -0.220 118.704 119.070 -0.243 0.000 2.403 373 H HA -0.079 4.370 4.556 -0.179 0.000 0.298 373 H C 2.195 177.386 175.328 -0.228 0.000 1.059 373 H CA 2.898 58.798 56.048 -0.246 0.000 1.363 373 H CB 0.245 29.758 29.762 -0.415 0.000 1.410 373 H HN -0.621 7.445 8.280 -0.121 0.141 0.528 374 K N -0.767 119.544 120.400 -0.148 0.000 2.218 374 K HA -0.359 3.952 4.320 -0.015 0.000 0.205 374 K C 2.287 178.791 176.600 -0.160 0.000 1.046 374 K CA 3.134 59.363 56.287 -0.096 0.000 0.933 374 K CB -0.368 32.122 32.500 -0.016 0.000 0.728 374 K HN 0.158 8.361 8.250 -0.080 0.000 0.454 375 L N -2.859 118.254 121.223 -0.183 0.000 2.013 375 L HA -0.347 3.933 4.340 -0.100 0.000 0.212 375 L C 1.332 178.092 176.870 -0.184 0.000 1.073 375 L CA 2.478 57.228 54.840 -0.149 0.000 0.753 375 L CB -0.307 41.672 42.059 -0.132 0.000 0.890 375 L HN -0.694 7.392 8.230 -0.179 0.037 0.432 376 S N -3.968 111.534 115.700 -0.330 0.000 2.400 376 S HA -0.244 4.102 4.470 -0.207 0.000 0.232 376 S C 0.525 174.970 174.600 -0.259 0.000 1.025 376 S CA 1.319 59.312 58.200 -0.347 0.000 0.993 376 S CB 0.306 63.185 63.200 -0.536 0.000 0.808 376 S HN -0.649 7.411 8.310 -0.416 0.000 0.478 377 H N 0.765 119.741 119.070 -0.157 0.000 2.497 377 H HA 0.127 4.642 4.556 -0.067 0.000 0.331 377 H C -1.082 174.212 175.328 -0.056 0.000 1.457 377 H CA -1.420 54.576 56.048 -0.087 0.000 1.459 377 H CB 1.475 31.196 29.762 -0.068 0.000 1.728 377 H HN -0.518 7.378 8.280 -0.393 0.148 0.691 378 S N -0.700 115.073 115.700 0.122 0.000 2.610 378 S HA 0.093 4.584 4.470 0.035 0.000 0.273 378 S C 0.203 174.827 174.600 0.039 0.000 1.274 378 S CA -0.725 57.506 58.200 0.051 0.000 1.023 378 S CB 1.950 65.171 63.200 0.034 0.000 0.962 378 S HN -0.189 8.202 8.310 0.136 0.000 0.523 379 G N -0.977 107.834 108.800 0.020 0.000 2.545 379 G HA2 0.052 4.022 3.960 0.015 0.000 0.212 379 G HA3 0.052 4.015 3.960 0.005 0.000 0.212 379 G C -0.421 174.486 174.900 0.012 0.000 1.144 379 G CA 0.157 45.264 45.100 0.012 0.000 0.813 379 G HN 0.395 8.693 8.290 0.015 0.000 0.531 380 E N -0.523 119.685 120.200 0.013 0.000 2.218 380 E HA 0.152 4.511 4.350 0.015 0.000 0.263 380 E C -1.511 175.101 176.600 0.020 0.000 0.879 380 E CA -1.009 55.400 56.400 0.015 0.000 0.762 380 E CB 0.489 30.196 29.700 0.012 0.000 1.166 380 E HN -0.358 8.010 8.360 0.014 0.000 0.415 381 K N 4.782 125.197 120.400 0.025 0.000 2.762 381 K HA 0.321 4.663 4.320 0.036 0.000 0.180 381 K C -1.811 174.825 176.600 0.060 0.000 1.067 381 K CA -2.231 54.078 56.287 0.037 0.000 0.973 381 K CB 0.499 33.015 32.500 0.027 0.000 1.290 381 K HN 0.210 8.474 8.250 0.023 0.000 0.604 382 P HA -0.037 4.431 4.420 0.080 0.000 0.271 382 P C -0.498 176.874 177.300 0.120 0.000 1.233 382 P CA -0.447 62.698 63.100 0.074 0.000 0.764 382 P CB 0.531 32.255 31.700 0.040 0.000 0.825 383 Y N 5.795 126.092 120.300 -0.004 0.000 2.734 383 Y HA -0.090 4.458 4.550 -0.004 0.000 0.353 383 Y C -0.796 175.103 175.900 -0.003 0.000 1.244 383 Y CA -1.714 56.383 58.100 -0.004 0.000 1.950 383 Y CB -1.486 36.972 38.460 -0.004 0.000 2.028 383 Y HN 0.262 8.678 8.280 0.226 0.000 0.421 384 S N 1.898 117.520 115.700 -0.130 0.000 2.402 384 S HA -0.155 4.251 4.470 -0.107 0.000 0.229 384 S C 0.999 175.426 174.600 -0.289 0.000 1.021 384 S CA 1.682 59.789 58.200 -0.156 0.000 0.974 384 S CB 0.422 63.571 63.200 -0.085 0.000 0.800 384 S HN -0.179 8.041 8.310 -0.055 0.057 0.484 385 S N 2.327 117.756 115.700 -0.452 0.000 4.183 385 S HA -0.021 4.280 4.470 -0.280 0.000 0.195 385 S C -0.996 173.162 174.600 -0.735 0.000 1.421 385 S CA 0.328 58.252 58.200 -0.460 0.000 0.920 385 S CB -0.994 62.014 63.200 -0.320 0.000 1.525 385 S HN 0.128 8.153 8.310 -0.439 0.023 0.447 386 G N 1.479 109.974 108.800 -0.508 0.000 3.559 386 G HA2 -0.030 3.829 3.960 -0.169 0.000 0.239 386 G HA3 -0.030 3.677 3.960 -0.422 0.000 0.239 386 G C -2.905 171.935 174.900 -0.101 0.000 3.928 386 G CA -0.276 44.638 45.100 -0.310 0.000 0.458 386 G HN -0.448 7.574 8.290 -0.349 0.059 0.270 387 P HA 0.215 4.620 4.420 -0.025 0.000 0.271 387 P C 0.099 177.402 177.300 0.004 0.000 1.218 387 P CA -0.825 62.258 63.100 -0.029 0.000 0.780 387 P CB 0.979 32.659 31.700 -0.034 0.000 0.901 388 S N 2.664 118.372 115.700 0.014 0.000 2.592 388 S HA -0.074 4.415 4.470 0.033 0.000 0.256 388 S C -0.408 174.200 174.600 0.013 0.000 1.369 388 S CA 0.401 58.613 58.200 0.021 0.000 0.984 388 S CB 0.283 63.495 63.200 0.019 0.000 0.919 388 S HN -0.034 8.282 8.310 0.010 0.000 0.576 389 S N -0.502 115.207 115.700 0.015 0.000 2.636 389 S HA 0.147 4.621 4.470 0.007 0.000 0.268 389 S C -1.196 173.410 174.600 0.010 0.000 1.159 389 S CA -0.718 57.488 58.200 0.010 0.000 0.815 389 S CB 1.808 65.015 63.200 0.011 0.000 1.130 389 S HN 0.377 8.697 8.310 0.018 0.000 0.471 390 G N 0.000 108.805 108.800 0.008 0.000 5.446 390 G HA2 0.000 nan 3.960 nan 0.000 0.244 390 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 390 G CA 0.000 45.104 45.100 0.007 0.000 0.502 390 G HN 0.000 8.294 8.290 0.006 0.000 0.925