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 1kbf_1_A DATA FIRST_RESID 330 DATA SEQUENCE GSVTHRFSTK SWLSQVCNVC QKSMIFGVKc KHCRLKCHNK CTKEAPAcR 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 330 G HA2 0.000 nan 3.960 nan 0.000 0.244 330 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 330 G C 0.000 174.903 174.900 0.005 0.000 0.946 330 G CA 0.000 45.105 45.100 0.009 0.000 0.502 331 S N 1.352 117.055 115.700 0.006 0.000 2.603 331 S HA 0.331 4.796 4.470 -0.009 0.000 0.274 331 S C -0.594 173.997 174.600 -0.016 0.000 1.168 331 S CA -0.122 58.076 58.200 -0.004 0.000 0.963 331 S CB 2.387 65.589 63.200 0.003 0.000 1.078 331 S HN -0.058 8.259 8.310 0.011 0.000 0.477 332 V N 0.515 120.409 119.914 -0.033 0.000 3.110 332 V HA 0.233 4.317 4.120 -0.059 0.000 0.368 332 V C -0.505 175.536 176.094 -0.090 0.000 1.332 332 V CA -0.422 61.848 62.300 -0.050 0.000 1.287 332 V CB 0.006 31.809 31.823 -0.034 0.000 1.277 332 V HN 0.004 8.175 8.190 -0.031 0.000 0.502 333 T N -0.091 114.420 114.554 -0.072 0.000 2.733 333 T HA 0.087 4.303 4.350 -0.223 0.000 0.294 333 T C -0.194 174.501 174.700 -0.009 0.000 0.956 333 T CA -0.861 61.180 62.100 -0.099 0.000 0.987 333 T CB 0.398 69.236 68.868 -0.050 0.000 0.920 333 T HN -0.553 7.565 8.240 -0.044 0.097 0.470 334 H N 5.869 124.811 119.070 -0.213 0.000 2.582 334 H HA 0.159 4.649 4.556 -0.110 0.000 0.345 334 H C 0.118 175.391 175.328 -0.091 0.000 1.104 334 H CA -0.949 55.004 56.048 -0.158 0.000 1.390 334 H CB 0.801 30.454 29.762 -0.183 0.000 1.461 334 H HN 0.288 8.304 8.280 -0.440 0.000 0.551 335 R N 3.769 124.336 120.500 0.111 0.000 2.254 335 R HA 0.141 4.536 4.340 0.092 0.000 0.318 335 R C -1.357 174.959 176.300 0.028 0.000 1.031 335 R CA -0.655 55.489 56.100 0.074 0.000 0.905 335 R CB 0.885 31.237 30.300 0.087 0.000 1.050 335 R HN 0.523 8.909 8.270 0.193 0.000 0.456 336 F N 5.562 125.565 119.950 0.089 0.000 2.378 336 F HA 0.676 5.520 4.527 0.089 -0.263 0.325 336 F C 0.100 175.931 175.800 0.052 0.000 1.097 336 F CA -1.241 56.804 58.000 0.075 0.000 1.079 336 F CB 2.021 41.060 39.000 0.065 0.000 1.240 336 F HN 0.306 8.771 8.300 0.276 0.000 0.519 337 S N 0.874 116.788 115.700 0.357 0.000 2.671 337 S HA 0.362 4.914 4.470 0.136 0.000 0.299 337 S C -1.522 173.148 174.600 0.117 0.000 1.116 337 S CA -0.876 57.427 58.200 0.171 0.000 0.912 337 S CB 2.723 65.989 63.200 0.110 0.000 1.130 337 S HN 0.187 8.898 8.310 0.530 -0.083 0.501 338 T N 2.826 117.405 114.554 0.042 0.000 2.824 338 T HA 0.499 5.007 4.350 0.025 -0.144 0.280 338 T C -0.163 174.478 174.700 -0.098 0.000 0.995 338 T CA -0.527 61.574 62.100 0.001 0.000 1.009 338 T CB 1.185 70.060 68.868 0.012 0.000 0.955 338 T HN 0.085 8.343 8.240 0.031 0.000 0.452 339 K N 4.528 124.832 120.400 -0.161 0.000 2.546 339 K HA 0.236 4.300 4.320 -0.426 0.000 0.264 339 K C -2.261 174.106 176.600 -0.388 0.000 0.937 339 K CA -0.671 55.372 56.287 -0.407 0.000 0.833 339 K CB 3.933 36.050 32.500 -0.638 0.000 1.378 339 K HN 0.035 8.237 8.250 -0.079 0.000 0.432 340 S N 2.038 117.441 115.700 -0.495 0.000 2.592 340 S HA 0.265 4.622 4.470 -0.188 0.000 0.151 340 S C -0.738 173.732 174.600 -0.218 0.000 1.280 340 S CA -0.591 57.431 58.200 -0.295 0.000 1.187 340 S CB 0.916 63.946 63.200 -0.283 0.000 1.471 340 S HN 0.286 8.215 8.310 -0.635 0.000 0.409 341 W N 2.467 123.731 121.300 -0.059 0.000 2.233 341 W HA -0.123 4.514 4.660 -0.037 0.000 0.321 341 W C 0.329 176.816 176.519 -0.053 0.000 1.187 341 W CA 2.171 59.489 57.345 -0.045 0.000 1.172 341 W CB 0.046 29.487 29.460 -0.032 0.000 1.186 341 W HN 0.021 8.251 8.180 0.084 0.000 0.456 342 L N -5.573 115.791 121.223 0.234 0.000 1.264 342 L HA 0.039 4.407 4.340 0.047 0.000 0.095 342 L C -0.723 176.188 176.870 0.068 0.000 1.410 342 L CA 1.035 55.932 54.840 0.096 0.000 1.187 342 L CB -0.469 41.637 42.059 0.078 0.000 2.452 342 L HN -0.611 7.815 8.230 0.327 0.000 0.464 343 S N -0.690 115.051 115.700 0.068 0.000 2.552 343 S HA 0.187 4.669 4.470 0.021 0.000 0.246 343 S C -1.131 173.479 174.600 0.016 0.000 1.019 343 S CA 0.255 58.469 58.200 0.024 0.000 1.045 343 S CB 0.328 63.526 63.200 -0.003 0.000 0.784 343 S HN -0.332 8.032 8.310 0.090 0.000 0.453 344 Q N 1.106 120.947 119.800 0.068 0.000 2.222 344 Q HA 0.152 4.492 4.340 0.001 0.000 0.252 344 Q C -1.668 174.358 176.000 0.043 0.000 0.926 344 Q CA -0.786 55.059 55.803 0.070 0.000 0.899 344 Q CB 1.793 30.683 28.738 0.255 0.000 1.250 344 Q HN -0.486 7.755 8.270 0.109 0.094 0.441 345 V N 1.865 121.789 119.914 0.018 0.000 2.735 345 V HA 0.172 4.285 4.120 -0.012 0.000 0.310 345 V C -0.609 175.467 176.094 -0.029 0.000 1.061 345 V CA -2.100 60.197 62.300 -0.005 0.000 0.913 345 V CB 2.850 34.676 31.823 0.006 0.000 1.005 345 V HN -0.038 8.158 8.190 0.010 0.000 0.428 346 C N 5.943 125.174 119.300 -0.114 0.000 2.502 346 C HA -0.170 4.186 4.460 -0.175 0.000 0.404 346 C C 0.869 175.856 174.990 -0.005 0.000 1.409 346 C CA 1.224 60.150 59.018 -0.153 0.000 1.648 346 C CB 0.296 27.864 27.740 -0.286 0.000 2.571 346 C HN 0.734 8.878 8.230 -0.144 0.000 0.601 347 N N 5.657 124.372 118.700 0.025 0.000 2.346 347 N HA 0.061 4.823 4.740 0.037 0.000 0.225 347 N C -0.618 174.929 175.510 0.061 0.000 1.144 347 N CA 1.026 54.104 53.050 0.047 0.000 0.837 347 N CB -0.510 38.013 38.487 0.059 0.000 1.069 347 N HN 0.519 8.910 8.380 0.020 0.000 0.487 348 V N -3.409 116.552 119.914 0.079 0.000 3.658 348 V HA 0.069 4.228 4.120 0.065 0.000 0.197 348 V C 0.383 176.527 176.094 0.083 0.000 1.295 348 V CA 1.238 63.587 62.300 0.083 0.000 1.298 348 V CB 0.771 32.651 31.823 0.095 0.000 1.347 348 V HN -0.710 7.422 8.190 0.087 0.111 0.548 349 C N -2.544 116.831 119.300 0.124 0.000 2.634 349 C HA 0.099 4.598 4.460 0.065 0.000 0.268 349 C C -0.923 174.127 174.990 0.099 0.000 1.322 349 C CA -1.441 57.637 59.018 0.101 0.000 1.737 349 C CB 0.709 28.508 27.740 0.099 0.000 1.976 349 C HN -0.268 8.080 8.230 0.196 0.000 0.547 350 Q N -2.036 117.829 119.800 0.108 0.000 2.527 350 Q HA -0.518 3.970 4.340 0.057 -0.114 0.239 350 Q C -1.690 174.360 176.000 0.083 0.000 1.336 350 Q CA 1.001 56.848 55.803 0.073 0.000 0.764 350 Q CB -2.160 26.606 28.738 0.047 0.000 0.859 350 Q HN 0.141 8.450 8.270 0.124 0.035 0.306 351 K N 1.661 122.124 120.400 0.104 0.000 2.499 351 K HA 0.151 4.514 4.320 0.072 0.000 0.277 351 K C -1.297 175.358 176.600 0.092 0.000 1.025 351 K CA -2.344 54.003 56.287 0.101 0.000 0.900 351 K CB 3.272 35.849 32.500 0.130 0.000 1.494 351 K HN -0.324 7.988 8.250 0.104 0.000 0.442 352 S N 2.077 117.825 115.700 0.079 0.000 2.560 352 S HA -0.060 4.440 4.470 0.051 0.000 0.323 352 S C -0.441 174.214 174.600 0.091 0.000 1.191 352 S CA 1.381 59.620 58.200 0.066 0.000 1.231 352 S CB -0.551 62.680 63.200 0.051 0.000 1.224 352 S HN 0.158 8.511 8.310 0.072 0.000 0.545 353 M N 2.928 122.576 119.600 0.080 0.000 3.277 353 M HA 0.204 4.721 4.480 0.061 0.000 0.282 353 M C -2.465 173.847 176.300 0.020 0.000 1.009 353 M CA -0.092 55.263 55.300 0.091 0.000 0.822 353 M CB 1.441 34.195 32.600 0.257 0.000 1.620 353 M HN -0.554 7.770 8.290 0.056 0.000 0.557 354 I N 0.586 121.116 120.570 -0.066 0.000 2.595 354 I HA 0.225 4.526 4.170 -0.035 -0.153 0.276 354 I C -1.462 174.471 176.117 -0.306 0.000 1.109 354 I CA 0.158 61.387 61.300 -0.119 0.000 1.084 354 I CB 1.139 39.075 38.000 -0.107 0.000 1.206 354 I HN 0.141 8.284 8.210 -0.112 0.000 0.486 355 F N 5.130 125.018 119.950 -0.104 0.000 2.562 355 F HA 0.242 4.739 4.527 -0.049 0.000 0.319 355 F C -0.432 175.279 175.800 -0.148 0.000 1.154 355 F CA -0.823 57.110 58.000 -0.111 0.000 0.931 355 F CB 4.434 43.421 39.000 -0.022 0.000 1.198 355 F HN -0.104 8.172 8.300 -0.039 0.000 0.444 356 G N 3.216 112.102 108.800 0.143 0.000 2.706 356 G HA2 0.690 4.847 3.960 0.069 0.000 0.297 356 G HA3 0.690 4.727 3.960 0.129 0.000 0.297 356 G C -3.277 171.659 174.900 0.060 0.000 1.403 356 G CA -0.188 44.968 45.100 0.094 0.000 0.954 356 G HN 0.003 8.386 8.290 0.155 0.000 0.500 357 V N -4.194 115.741 119.914 0.036 0.000 2.638 357 V HA 1.028 5.465 4.120 0.075 -0.272 0.306 357 V C -1.916 174.398 176.094 0.366 0.000 1.052 357 V CA -3.836 58.473 62.300 0.016 0.000 0.885 357 V CB 3.420 34.892 31.823 -0.585 0.000 0.999 357 V HN 0.228 8.471 8.190 0.054 -0.020 0.424 358 K N 6.182 126.888 120.400 0.509 0.000 2.240 358 K HA 0.749 5.546 4.320 0.400 -0.236 0.271 358 K C -0.856 175.919 176.600 0.291 0.000 1.018 358 K CA -1.833 54.705 56.287 0.418 0.000 0.874 358 K CB 2.160 34.792 32.500 0.219 0.000 1.098 358 K HN -0.285 8.211 8.250 0.411 0.000 0.458 359 c N 7.421 126.016 118.600 -0.009 0.000 2.295 359 c HA 0.543 4.590 4.570 -0.872 0.000 0.331 359 c C -1.170 172.816 174.090 -0.172 0.000 1.280 359 c CA -2.492 53.498 56.329 -0.566 0.000 1.746 359 c CB 0.910 42.932 42.510 -0.813 0.000 2.328 359 c HN 0.313 8.675 8.230 0.220 0.000 0.521 360 K N 5.548 125.867 120.400 -0.135 0.000 2.440 360 K HA -0.016 4.227 4.320 -0.128 0.000 0.252 360 K C 1.039 177.545 176.600 -0.156 0.000 1.044 360 K CA -1.052 55.150 56.287 -0.142 0.000 0.962 360 K CB 0.212 32.583 32.500 -0.214 0.000 1.269 360 K HN 0.271 8.439 8.250 -0.137 0.000 0.505 361 H N -7.350 111.543 119.070 -0.294 0.000 4.912 361 H HA -0.293 4.108 4.556 -0.259 0.000 0.092 361 H C -0.263 174.917 175.328 -0.248 0.000 0.587 361 H CA 3.114 58.937 56.048 -0.375 0.000 1.168 361 H CB -1.666 27.584 29.762 -0.854 0.000 0.574 361 H HN 0.586 8.576 8.280 -0.483 0.000 0.652 362 C N -3.738 115.521 119.300 -0.070 0.000 2.878 362 C HA 0.174 4.633 4.460 -0.002 0.000 0.490 362 C C -1.193 173.800 174.990 0.006 0.000 1.339 362 C CA -0.290 58.726 59.018 -0.003 0.000 2.353 362 C CB 2.919 30.696 27.740 0.062 0.000 3.174 362 C HN 0.172 8.185 8.230 -0.087 0.164 0.569 363 R N -1.932 118.568 120.500 0.000 0.000 2.318 363 R HA -0.277 4.216 4.340 0.023 -0.139 0.352 363 R C -1.933 174.410 176.300 0.070 0.000 1.046 363 R CA 0.192 56.307 56.100 0.026 0.000 0.745 363 R CB -3.447 26.862 30.300 0.016 0.000 2.292 363 R HN -0.017 8.240 8.270 -0.023 0.000 0.475 364 L N 1.153 122.445 121.223 0.115 0.000 2.341 364 L HA 0.345 4.762 4.340 0.129 0.000 0.254 364 L C -2.372 174.645 176.870 0.245 0.000 1.040 364 L CA -2.079 52.861 54.840 0.166 0.000 0.837 364 L CB 4.684 46.854 42.059 0.186 0.000 1.425 364 L HN -0.489 7.805 8.230 0.108 0.000 0.414 365 K N -0.166 120.362 120.400 0.214 0.000 2.443 365 K HA 1.021 5.801 4.320 0.273 -0.296 0.252 365 K C -1.577 175.116 176.600 0.155 0.000 0.933 365 K CA -1.751 54.663 56.287 0.212 0.000 0.792 365 K CB 1.725 34.333 32.500 0.180 0.000 1.185 365 K HN -0.040 8.312 8.250 0.169 0.000 0.425 366 C N 0.886 120.247 119.300 0.102 0.000 3.288 366 C HA 0.242 4.737 4.460 0.058 0.000 0.318 366 C C -0.860 174.126 174.990 -0.007 0.000 1.356 366 C CA -1.923 57.116 59.018 0.035 0.000 1.359 366 C CB 4.239 31.988 27.740 0.014 0.000 1.688 366 C HN 0.162 8.533 8.230 0.103 -0.079 0.467 367 H N 0.555 119.606 119.070 -0.033 0.000 2.990 367 H HA -0.259 4.534 4.556 0.080 -0.188 0.383 367 H C 0.834 176.078 175.328 -0.141 0.000 1.439 367 H CA 2.084 58.108 56.048 -0.039 0.000 1.442 367 H CB 1.007 30.714 29.762 -0.091 0.000 1.424 367 H HN -0.200 8.158 8.280 0.131 0.000 0.597 368 N N -1.082 117.639 118.700 0.034 0.000 2.247 368 N HA -0.313 4.428 4.740 0.002 0.000 0.189 368 N C 0.027 175.418 175.510 -0.199 0.000 1.009 368 N CA 2.949 55.925 53.050 -0.124 0.000 0.872 368 N CB -0.245 37.983 38.487 -0.433 0.000 0.980 368 N HN 0.404 8.853 8.380 0.116 0.000 0.436 369 K N -4.473 115.809 120.400 -0.196 0.000 3.001 369 K HA 0.090 4.264 4.320 -0.244 0.000 0.241 369 K C -1.282 175.230 176.600 -0.145 0.000 2.102 369 K CA 0.435 56.605 56.287 -0.196 0.000 1.314 369 K CB 0.656 33.053 32.500 -0.171 0.000 2.395 369 K HN -0.132 7.989 8.250 -0.153 0.037 0.470 370 C N -0.042 119.171 119.300 -0.144 0.000 4.092 370 C HA -0.151 4.225 4.460 -0.139 0.000 0.297 370 C C 1.138 176.093 174.990 -0.058 0.000 1.475 370 C CA 0.690 59.645 59.018 -0.104 0.000 2.043 370 C CB -2.668 25.050 27.740 -0.036 0.000 1.289 370 C HN 0.238 8.348 8.230 -0.199 0.000 0.755 371 T N -1.981 112.535 114.554 -0.063 0.000 2.803 371 T HA -0.284 4.060 4.350 -0.009 0.000 0.269 371 T C 0.353 175.042 174.700 -0.019 0.000 1.052 371 T CA 2.457 64.540 62.100 -0.028 0.000 1.136 371 T CB -0.176 68.677 68.868 -0.025 0.000 0.864 371 T HN 0.180 8.330 8.240 -0.086 0.039 0.467 372 K N -2.198 118.181 120.400 -0.034 0.000 2.209 372 K HA -0.193 4.115 4.320 -0.020 0.000 0.204 372 K C 1.303 177.892 176.600 -0.017 0.000 1.048 372 K CA 1.559 57.830 56.287 -0.027 0.000 0.940 372 K CB -0.484 31.992 32.500 -0.039 0.000 0.729 372 K HN -0.098 8.099 8.250 -0.051 0.022 0.451 373 E N -2.779 117.412 120.200 -0.015 0.000 2.134 373 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 373 E C 0.221 176.831 176.600 0.017 0.000 0.937 373 E CA 0.501 56.901 56.400 0.000 0.000 0.874 373 E CB 1.431 31.131 29.700 0.001 0.000 0.853 373 E HN -0.471 7.718 8.360 -0.025 0.155 0.471 374 A N 2.660 125.494 122.820 0.024 0.000 2.520 374 A HA -0.065 4.285 4.320 0.050 0.000 0.235 374 A C -1.492 176.118 177.584 0.044 0.000 1.065 374 A CA -0.792 51.271 52.037 0.044 0.000 0.764 374 A CB -0.524 18.510 19.000 0.056 0.000 1.002 374 A HN -0.005 8.154 8.150 0.014 0.000 0.502 375 P HA -0.041 4.398 4.420 0.033 0.000 0.307 375 P C -1.384 175.948 177.300 0.054 0.000 1.306 375 P CA -0.706 62.421 63.100 0.046 0.000 0.742 375 P CB 0.798 32.526 31.700 0.046 0.000 1.349 376 A N -1.244 121.599 122.820 0.039 0.000 2.301 376 A HA 0.105 4.443 4.320 0.029 0.000 0.298 376 A C -0.169 177.437 177.584 0.037 0.000 1.185 376 A CA -0.631 51.422 52.037 0.026 0.000 0.830 376 A CB 0.901 19.903 19.000 0.003 0.000 1.112 376 A HN -0.036 8.134 8.150 0.032 0.000 0.508 377 c N 3.448 122.063 118.600 0.024 0.000 2.693 377 c HA -0.098 4.536 4.570 0.106 0.000 0.393 377 c C 0.787 174.925 174.090 0.081 0.000 1.348 377 c CA 0.435 56.799 56.329 0.058 0.000 1.508 377 c CB -2.811 39.699 42.510 -0.000 0.000 2.295 377 c HN 0.487 8.717 8.230 0.000 0.000 0.605 378 R N 0.000 120.558 120.500 0.097 0.000 2.786 378 R HA 0.000 4.377 4.340 0.062 0.000 0.208 378 R CA 0.000 56.153 56.100 0.088 0.000 0.921 378 R CB 0.000 30.338 30.300 0.063 0.000 0.687 378 R HN 0.000 8.325 8.270 0.091 0.000 0.535