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 1f0c_1_B DATA FIRST_RESID 359 DATA SEQUENCE TVTNEFCADH PFIYVIRHVD XGKILFVGRY CSPTTN 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 359 T HA 0.000 nan 4.350 nan 0.000 0.228 359 T C 0.000 174.717 174.700 0.028 0.000 1.109 359 T CA 0.000 62.116 62.100 0.027 0.000 1.349 359 T CB 0.000 68.891 68.868 0.038 0.000 0.612 360 V N 0.846 120.777 119.914 0.028 0.000 3.003 360 V HA 0.844 4.964 4.120 -0.000 0.000 0.305 360 V C 0.490 176.619 176.094 0.059 0.000 1.078 360 V CA 0.124 62.443 62.300 0.032 0.000 1.083 360 V CB 1.033 32.866 31.823 0.016 0.000 1.039 360 V HN 1.230 nan 8.190 nan 0.000 0.481 361 T N 1.855 116.443 114.554 0.055 0.000 3.918 361 T HA 0.225 4.575 4.350 -0.000 0.000 0.318 361 T C 0.482 175.210 174.700 0.046 0.000 0.885 361 T CA -0.102 62.034 62.100 0.059 0.000 0.947 361 T CB -0.421 68.472 68.868 0.042 0.000 1.170 361 T HN 0.804 nan 8.240 nan 0.000 0.612 362 N N 0.932 119.659 118.700 0.045 0.000 2.324 362 N HA 0.140 4.880 4.740 -0.000 0.000 0.235 362 N C 0.133 175.668 175.510 0.042 0.000 1.162 362 N CA -0.000 53.070 53.050 0.033 0.000 0.834 362 N CB 1.531 40.032 38.487 0.022 0.000 1.354 362 N HN 0.408 nan 8.380 nan 0.000 0.471 363 E N -0.109 120.123 120.200 0.053 0.000 2.256 363 E HA 0.313 4.663 4.350 -0.000 0.000 0.268 363 E C -1.783 174.874 176.600 0.096 0.000 0.877 363 E CA -0.519 55.917 56.400 0.060 0.000 0.757 363 E CB 1.988 31.702 29.700 0.024 0.000 1.183 363 E HN -0.085 nan 8.360 nan 0.000 0.418 364 F N 5.446 125.368 119.950 -0.046 0.000 2.359 364 F HA 0.360 4.887 4.527 -0.000 0.000 0.370 364 F C -1.038 174.708 175.800 -0.091 0.000 1.077 364 F CA -0.707 57.251 58.000 -0.070 0.000 1.136 364 F CB 0.651 39.595 39.000 -0.092 0.000 1.387 364 F HN 0.428 nan 8.300 nan 0.000 0.468 365 C N 6.169 125.306 119.300 -0.272 0.000 2.176 365 C HA 0.728 5.188 4.460 -0.000 0.000 0.329 365 C C 0.768 175.560 174.990 -0.329 0.000 1.113 365 C CA -0.463 58.440 59.018 -0.192 0.000 1.562 365 C CB -1.344 26.350 27.740 -0.078 0.000 2.040 365 C HN 0.871 nan 8.230 nan 0.000 0.460 366 A N 4.898 127.494 122.820 -0.374 0.000 3.091 366 A HA 0.279 4.599 4.320 -0.000 0.000 0.264 366 A C 0.860 178.339 177.584 -0.175 0.000 1.673 366 A CA -0.073 51.687 52.037 -0.462 0.000 1.362 366 A CB -0.392 18.150 19.000 -0.764 0.000 1.137 366 A HN 0.926 nan 8.150 nan 0.000 0.617 367 D N -0.267 120.107 120.400 -0.043 0.000 2.463 367 D HA 0.158 4.797 4.640 -0.000 0.000 0.224 367 D C 0.058 176.496 176.300 0.231 0.000 1.174 367 D CA -0.050 54.007 54.000 0.094 0.000 0.829 367 D CB -0.666 40.187 40.800 0.088 0.000 0.993 367 D HN 0.755 nan 8.370 nan 0.000 0.497 368 H N -4.076 115.063 119.070 0.114 0.000 3.017 368 H HA 0.650 5.206 4.556 -0.000 0.000 0.346 368 H C -3.015 172.452 175.328 0.232 0.000 1.286 368 H CA -2.255 53.873 56.048 0.133 0.000 1.120 368 H CB -0.008 29.793 29.762 0.064 0.000 1.860 368 H HN -0.335 nan 8.280 nan 0.000 0.542 369 P HA -0.012 nan 4.420 nan 0.000 0.263 369 P C -1.170 176.216 177.300 0.142 0.000 1.168 369 P CA 0.663 63.838 63.100 0.124 0.000 0.759 369 P CB 0.025 31.784 31.700 0.097 0.000 0.782 370 F N 0.625 120.636 119.950 0.102 0.000 2.662 370 F HA 0.712 5.239 4.527 0.000 0.000 0.312 370 F C -1.154 174.761 175.800 0.191 0.000 1.113 370 F CA -1.508 56.542 58.000 0.083 0.000 0.951 370 F CB 0.917 39.926 39.000 0.015 0.000 1.344 370 F HN 0.017 nan 8.300 nan 0.000 0.462 371 I N 1.895 122.713 120.570 0.413 0.000 2.460 371 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 371 I C -1.281 175.109 176.117 0.455 0.000 0.989 371 I CA -1.104 60.359 61.300 0.271 0.000 1.173 371 I CB 1.918 39.995 38.000 0.129 0.000 1.338 371 I HN 0.742 nan 8.210 nan 0.000 0.456 372 Y N 3.727 124.179 120.300 0.254 0.000 2.477 372 Y HA 0.827 5.377 4.550 -0.000 0.000 0.347 372 Y C -1.298 174.692 175.900 0.151 0.000 0.981 372 Y CA -1.240 56.997 58.100 0.229 0.000 1.033 372 Y CB 1.171 39.805 38.460 0.290 0.000 1.245 372 Y HN 0.111 nan 8.280 nan 0.000 0.455 373 V N 5.226 125.264 119.914 0.207 0.000 2.525 373 V HA 0.371 4.491 4.120 -0.000 0.000 0.299 373 V C -0.339 175.852 176.094 0.161 0.000 1.034 373 V CA -0.854 61.520 62.300 0.124 0.000 0.863 373 V CB 1.788 33.657 31.823 0.077 0.000 0.999 373 V HN 0.785 nan 8.190 nan 0.000 0.423 374 I N 6.587 127.278 120.570 0.202 0.000 2.315 374 I HA 0.575 4.745 4.170 -0.000 0.000 0.291 374 I C 0.335 176.533 176.117 0.135 0.000 1.006 374 I CA -0.217 61.200 61.300 0.195 0.000 1.265 374 I CB 0.800 38.988 38.000 0.314 0.000 1.387 374 I HN 0.722 nan 8.210 nan 0.000 0.475 375 R N 4.712 125.250 120.500 0.062 0.000 2.774 375 R HA 0.500 4.840 4.340 -0.000 0.000 0.272 375 R C -1.050 175.239 176.300 -0.019 0.000 1.000 375 R CA -0.933 55.188 56.100 0.034 0.000 0.906 375 R CB 1.615 31.944 30.300 0.048 0.000 1.227 375 R HN 0.424 nan 8.270 nan 0.000 0.468 376 H N 1.023 120.111 119.070 0.030 0.000 2.582 376 H HA 0.098 4.654 4.556 -0.000 0.000 0.345 376 H C 1.316 176.653 175.328 0.016 0.000 1.104 376 H CA 0.022 56.083 56.048 0.022 0.000 1.390 376 H CB 2.066 31.835 29.762 0.011 0.000 1.461 376 H HN 0.450 nan 8.280 nan 0.000 0.551 377 V N 3.358 123.364 119.914 0.154 0.000 2.317 377 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 377 V C 1.286 177.425 176.094 0.075 0.000 1.065 377 V CA 2.066 64.419 62.300 0.089 0.000 1.049 377 V CB -0.459 31.408 31.823 0.075 0.000 0.651 377 V HN 0.848 nan 8.190 nan 0.000 0.450 381 K N 1.675 122.117 120.400 0.071 0.000 2.416 381 K HA 0.375 4.695 4.320 -0.000 0.000 0.283 381 K C -0.056 176.582 176.600 0.062 0.000 1.037 381 K CA -0.336 55.984 56.287 0.057 0.000 0.995 381 K CB 0.269 32.801 32.500 0.055 0.000 0.938 381 K HN 0.115 nan 8.250 nan 0.000 0.475 382 I N 7.199 127.781 120.570 0.021 0.000 2.379 382 I HA -0.060 4.110 4.170 -0.000 0.000 0.290 382 I C 1.150 177.235 176.117 -0.055 0.000 1.063 382 I CA -0.133 61.169 61.300 0.004 0.000 1.351 382 I CB 0.742 38.740 38.000 -0.003 0.000 1.410 382 I HN 0.684 nan 8.210 nan 0.000 0.505 383 L N 6.493 127.676 121.223 -0.067 0.000 2.221 383 L HA 0.216 4.555 4.340 -0.000 0.000 0.202 383 L C -0.179 176.294 176.870 -0.661 0.000 1.074 383 L CA 0.846 55.507 54.840 -0.300 0.000 0.795 383 L CB -0.035 41.938 42.059 -0.143 0.000 0.960 383 L HN 0.381 nan 8.230 nan 0.000 0.458 384 F N -1.337 118.622 119.950 0.015 0.000 2.619 384 F HA 0.569 5.096 4.527 -0.000 0.000 0.308 384 F C -0.731 175.051 175.800 -0.031 0.000 1.097 384 F CA -1.046 56.956 58.000 0.005 0.000 0.953 384 F CB 1.914 40.936 39.000 0.037 0.000 1.287 384 F HN -0.501 nan 8.300 nan 0.000 0.446 385 V N 1.105 121.080 119.914 0.101 0.000 2.686 385 V HA 0.976 5.096 4.120 -0.000 0.000 0.306 385 V C -0.270 175.693 176.094 -0.217 0.000 1.065 385 V CA -0.701 61.556 62.300 -0.070 0.000 0.894 385 V CB 1.525 33.312 31.823 -0.059 0.000 1.004 385 V HN 1.041 nan 8.190 nan 0.000 0.424 386 G N 2.602 111.045 108.800 -0.596 0.000 2.695 386 G HA2 0.768 4.728 3.960 -0.000 0.000 0.290 386 G HA3 0.768 4.728 3.960 -0.000 0.000 0.290 386 G C -1.694 172.778 174.900 -0.714 0.000 1.410 386 G CA -0.958 43.674 45.100 -0.780 0.000 0.844 386 G HN 0.719 nan 8.290 nan 0.000 0.478 387 R N -0.445 119.871 120.500 -0.307 0.000 2.575 387 R HA 0.494 4.834 4.340 -0.000 0.000 0.293 387 R C -1.963 174.359 176.300 0.036 0.000 0.983 387 R CA -0.859 55.185 56.100 -0.093 0.000 0.887 387 R CB 1.781 32.035 30.300 -0.076 0.000 1.184 387 R HN 0.603 nan 8.270 nan 0.000 0.445 388 Y N 4.866 125.018 120.300 -0.245 0.000 2.417 388 Y HA 0.259 4.809 4.550 0.000 0.000 0.336 388 Y C -0.049 175.628 175.900 -0.372 0.000 0.961 388 Y CA -0.515 57.337 58.100 -0.413 0.000 1.215 388 Y CB 0.876 38.704 38.460 -1.053 0.000 1.120 388 Y HN 0.711 nan 8.280 nan 0.000 0.499 389 C N 2.206 121.332 119.300 -0.290 0.000 2.518 389 C HA 0.237 4.697 4.460 -0.000 0.000 0.283 389 C C 0.595 175.471 174.990 -0.189 0.000 1.351 389 C CA 0.835 59.756 59.018 -0.161 0.000 1.745 389 C CB -0.741 26.922 27.740 -0.128 0.000 2.107 389 C HN 0.861 nan 8.230 nan 0.000 0.502 390 S N -0.587 114.832 115.700 -0.469 0.000 2.615 390 S HA 0.530 4.999 4.470 -0.000 0.000 0.268 390 S C -3.341 170.932 174.600 -0.544 0.000 1.146 390 S CA -0.807 57.197 58.200 -0.326 0.000 0.818 390 S CB 0.437 63.554 63.200 -0.139 0.000 1.111 390 S HN 0.076 nan 8.310 nan 0.000 0.465 391 P HA 0.460 nan 4.420 nan 0.000 0.274 391 P C -0.761 176.474 177.300 -0.108 0.000 1.256 391 P CA -0.106 62.943 63.100 -0.085 0.000 0.795 391 P CB 0.330 32.080 31.700 0.083 0.000 1.038 392 T N 0.009 114.526 114.554 -0.061 0.000 2.876 392 T HA 0.454 4.804 4.350 -0.000 0.000 0.289 392 T C -0.260 174.429 174.700 -0.018 0.000 1.014 392 T CA -0.064 62.005 62.100 -0.052 0.000 0.986 392 T CB 1.191 70.023 68.868 -0.060 0.000 1.021 392 T HN 0.613 nan 8.240 nan 0.000 0.458 393 T N 2.762 117.306 114.554 -0.016 0.000 1.611 393 T HA -0.226 4.124 4.350 -0.000 0.000 0.771 393 T C 0.103 174.805 174.700 0.002 0.000 0.998 393 T CA 0.544 62.641 62.100 -0.006 0.000 4.060 393 T CB -0.815 68.050 68.868 -0.005 0.000 2.308 393 T HN 0.819 nan 8.240 nan 0.000 0.396 394 N N 0.000 118.703 118.700 0.005 0.000 1.763 394 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 394 N CA 0.000 53.056 53.050 0.010 0.000 0.885 394 N CB 0.000 38.492 38.487 0.008 0.000 1.341 394 N HN 0.000 nan 8.380 nan 0.000 0.667