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 3bbz_1_A DATA FIRST_RESID 344 DATA SEQUENCE GQKVMITKMI TDSVANPQMK QAFEQRLAKA STEDALNDIK RDIIRSAI 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 344 G HA2 0.000 nan 3.960 nan 0.000 0.244 344 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 344 G C 0.000 174.895 174.900 -0.008 0.000 0.946 344 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 345 Q N 0.536 120.332 119.800 -0.008 0.000 2.124 345 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 345 Q C 2.239 178.232 176.000 -0.012 0.000 0.977 345 Q CA 0.956 56.752 55.803 -0.011 0.000 0.850 345 Q CB 0.047 28.779 28.738 -0.009 0.000 0.901 345 Q HN 0.474 nan 8.270 nan 0.000 0.429 346 K N -0.016 120.380 120.400 -0.007 0.000 2.097 346 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 346 K C 2.178 178.773 176.600 -0.008 0.000 1.050 346 K CA 0.825 57.109 56.287 -0.006 0.000 0.938 346 K CB -0.160 32.340 32.500 -0.000 0.000 0.718 346 K HN 0.077 nan 8.250 nan 0.000 0.442 347 V N 1.645 121.554 119.914 -0.008 0.000 2.307 347 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 347 V C 2.461 178.545 176.094 -0.015 0.000 1.045 347 V CA 1.423 63.717 62.300 -0.009 0.000 1.024 347 V CB -0.402 31.416 31.823 -0.007 0.000 0.651 347 V HN 0.224 nan 8.190 nan 0.000 0.449 348 M N -0.347 119.242 119.600 -0.017 0.000 2.080 348 M HA -0.148 4.331 4.480 -0.001 0.000 0.260 348 M C 2.183 178.462 176.300 -0.035 0.000 1.068 348 M CA 1.962 57.248 55.300 -0.024 0.000 1.109 348 M CB -1.153 31.433 32.600 -0.023 0.000 1.342 348 M HN 0.283 nan 8.290 nan 0.000 0.405 349 I N -0.722 119.826 120.570 -0.038 0.000 2.394 349 I HA -0.222 3.947 4.170 -0.001 0.000 0.251 349 I C 2.128 178.209 176.117 -0.059 0.000 1.136 349 I CA 1.043 62.308 61.300 -0.059 0.000 1.425 349 I CB -0.724 37.243 38.000 -0.056 0.000 1.079 349 I HN 0.277 nan 8.210 nan 0.000 0.425 350 T N 0.866 115.400 114.554 -0.033 0.000 2.746 350 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 350 T C 1.875 176.558 174.700 -0.028 0.000 1.039 350 T CA 1.287 63.374 62.100 -0.022 0.000 1.142 350 T CB -0.151 68.713 68.868 -0.007 0.000 0.866 350 T HN 0.349 nan 8.240 nan 0.000 0.444 351 K N 0.669 121.051 120.400 -0.029 0.000 2.097 351 K HA 0.105 4.425 4.320 -0.001 0.000 0.205 351 K C 2.375 178.950 176.600 -0.042 0.000 1.050 351 K CA 0.973 57.243 56.287 -0.028 0.000 0.938 351 K CB -0.246 32.240 32.500 -0.023 0.000 0.718 351 K HN 0.334 nan 8.250 nan 0.000 0.442 352 M N 0.578 120.142 119.600 -0.060 0.000 2.108 352 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 352 M C 2.136 178.372 176.300 -0.105 0.000 1.066 352 M CA 1.692 56.940 55.300 -0.086 0.000 1.107 352 M CB -0.417 32.116 32.600 -0.113 0.000 1.356 352 M HN 0.120 nan 8.290 nan 0.000 0.406 353 I N -0.676 119.826 120.570 -0.113 0.000 2.163 353 I HA -0.250 3.919 4.170 -0.001 0.000 0.240 353 I C 2.371 178.466 176.117 -0.036 0.000 1.081 353 I CA 1.343 62.577 61.300 -0.110 0.000 1.353 353 I CB -0.714 37.245 38.000 -0.069 0.000 1.054 353 I HN 0.262 nan 8.210 nan 0.000 0.407 354 T N 0.237 114.779 114.554 -0.020 0.000 2.699 354 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 354 T C 1.491 176.186 174.700 -0.008 0.000 1.036 354 T CA 1.839 63.936 62.100 -0.005 0.000 1.147 354 T CB -0.302 68.563 68.868 -0.004 0.000 0.862 354 T HN 0.308 nan 8.240 nan 0.000 0.446 355 D N 0.128 120.516 120.400 -0.021 0.000 2.194 355 D HA 0.068 4.707 4.640 -0.001 0.000 0.204 355 D C 2.311 178.601 176.300 -0.017 0.000 0.964 355 D CA 0.761 54.751 54.000 -0.018 0.000 0.846 355 D CB -0.006 40.779 40.800 -0.024 0.000 0.962 355 D HN 0.316 nan 8.370 nan 0.000 0.490 356 S N -0.594 115.090 115.700 -0.027 0.000 2.510 356 S HA 0.096 4.565 4.470 -0.001 0.000 0.230 356 S C 0.901 175.502 174.600 0.001 0.000 1.066 356 S CA -0.221 57.964 58.200 -0.025 0.000 0.941 356 S CB 1.005 64.170 63.200 -0.059 0.000 0.829 356 S HN -0.058 nan 8.310 nan 0.000 0.530 357 V N 2.770 122.691 119.914 0.012 0.000 2.372 357 V HA 0.490 4.609 4.120 -0.001 0.000 0.261 357 V C 0.953 177.079 176.094 0.053 0.000 1.055 357 V CA -0.137 62.202 62.300 0.065 0.000 0.930 357 V CB 0.450 32.359 31.823 0.144 0.000 1.031 357 V HN 0.428 nan 8.190 nan 0.000 0.479 358 A N 4.155 127.002 122.820 0.045 0.000 2.030 358 A HA 0.055 4.374 4.320 -0.001 0.000 0.215 358 A C 1.302 178.907 177.584 0.035 0.000 1.164 358 A CA 0.286 52.343 52.037 0.033 0.000 0.697 358 A CB -0.111 18.903 19.000 0.023 0.000 0.827 358 A HN 0.714 nan 8.150 nan 0.000 0.457 359 N N 0.752 119.478 118.700 0.043 0.000 2.420 359 N HA 0.126 4.865 4.740 -0.001 0.000 0.262 359 N C -2.209 173.323 175.510 0.037 0.000 1.144 359 N CA -1.309 51.762 53.050 0.034 0.000 0.952 359 N CB 1.313 39.817 38.487 0.029 0.000 1.081 359 N HN -0.062 nan 8.380 nan 0.000 0.480 360 P HA -0.074 nan 4.420 nan 0.000 0.220 360 P C 0.964 178.277 177.300 0.022 0.000 1.148 360 P CA 1.181 64.296 63.100 0.026 0.000 0.803 360 P CB 0.380 32.091 31.700 0.018 0.000 0.782 361 Q N -1.299 118.507 119.800 0.010 0.000 2.123 361 Q HA -0.024 4.315 4.340 -0.001 0.000 0.199 361 Q C 2.149 178.140 176.000 -0.016 0.000 0.966 361 Q CA 1.212 57.012 55.803 -0.005 0.000 0.845 361 Q CB -0.422 28.308 28.738 -0.014 0.000 0.907 361 Q HN 0.288 nan 8.270 nan 0.000 0.439 362 M N 0.268 119.864 119.600 -0.007 0.000 2.213 362 M HA -0.179 4.300 4.480 -0.001 0.000 0.263 362 M C 2.183 178.522 176.300 0.064 0.000 1.062 362 M CA 1.283 56.566 55.300 -0.029 0.000 1.105 362 M CB -0.107 32.506 32.600 0.021 0.000 1.385 362 M HN 0.030 nan 8.290 nan 0.000 0.417 363 K N 0.510 120.976 120.400 0.110 0.000 2.025 363 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 363 K C 1.873 178.544 176.600 0.119 0.000 1.049 363 K CA 1.504 57.883 56.287 0.153 0.000 0.933 363 K CB 0.056 32.612 32.500 0.093 0.000 0.714 363 K HN 0.357 nan 8.250 nan 0.000 0.438 364 Q N -0.124 119.711 119.800 0.058 0.000 2.124 364 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 364 Q C 2.090 178.106 176.000 0.026 0.000 0.977 364 Q CA 1.562 57.387 55.803 0.037 0.000 0.850 364 Q CB -0.158 28.589 28.738 0.014 0.000 0.901 364 Q HN 0.398 nan 8.270 nan 0.000 0.429 365 A N 0.332 123.142 122.820 -0.016 0.000 1.898 365 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 365 A C 1.842 179.398 177.584 -0.047 0.000 1.181 365 A CA 0.957 52.948 52.037 -0.076 0.000 0.620 365 A CB -0.784 18.109 19.000 -0.180 0.000 0.819 365 A HN 0.358 nan 8.150 nan 0.000 0.442 366 F N 0.065 120.015 119.950 -0.000 0.000 2.171 366 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 366 F C 2.553 178.353 175.800 -0.000 0.000 1.090 366 F CA 1.544 59.544 58.000 -0.000 0.000 1.293 366 F CB -0.005 38.995 39.000 -0.000 0.000 1.013 366 F HN 0.312 nan 8.300 nan 0.000 0.486 367 E N -0.434 119.883 120.200 0.195 0.000 2.107 367 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 367 E C 2.218 178.862 176.600 0.074 0.000 0.982 367 E CA 0.637 57.101 56.400 0.108 0.000 0.809 367 E CB -0.100 29.645 29.700 0.076 0.000 0.756 367 E HN 0.430 nan 8.360 nan 0.000 0.459 368 Q N 0.469 120.304 119.800 0.058 0.000 2.050 368 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 368 Q C 2.235 178.259 176.000 0.042 0.000 0.980 368 Q CA 1.119 56.943 55.803 0.035 0.000 0.840 368 Q CB -0.245 28.502 28.738 0.014 0.000 0.898 368 Q HN 0.179 nan 8.270 nan 0.000 0.424 369 R N 0.362 120.897 120.500 0.059 0.000 2.083 369 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 369 R C 2.343 178.689 176.300 0.077 0.000 1.137 369 R CA 1.252 57.396 56.100 0.072 0.000 0.951 369 R CB -0.307 30.062 30.300 0.114 0.000 0.851 369 R HN 0.159 nan 8.270 nan 0.000 0.434 370 L N 0.333 121.611 121.223 0.093 0.000 2.056 370 L HA -0.007 4.332 4.340 -0.001 0.000 0.207 370 L C 2.153 179.047 176.870 0.040 0.000 1.078 370 L CA 2.072 56.950 54.840 0.064 0.000 0.749 370 L CB -0.636 41.457 42.059 0.057 0.000 0.901 370 L HN 0.236 nan 8.230 nan 0.000 0.433 371 A N -1.256 121.587 122.820 0.038 0.000 2.019 371 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 371 A C 2.042 179.639 177.584 0.021 0.000 1.164 371 A CA 1.560 53.613 52.037 0.026 0.000 0.644 371 A CB -0.373 18.641 19.000 0.024 0.000 0.805 371 A HN 0.351 nan 8.150 nan 0.000 0.449 372 K N -0.864 119.551 120.400 0.024 0.000 2.372 372 K HA 0.493 4.813 4.320 -0.001 0.000 0.200 372 K C 0.010 176.621 176.600 0.019 0.000 1.022 372 K CA 0.655 56.954 56.287 0.019 0.000 1.125 372 K CB 0.471 32.981 32.500 0.018 0.000 0.855 372 K HN 0.417 nan 8.250 nan 0.000 0.524 373 A N -0.343 122.490 122.820 0.022 0.000 2.374 373 A HA 0.599 4.918 4.320 -0.001 0.000 0.317 373 A C 0.321 177.915 177.584 0.016 0.000 1.094 373 A CA -0.274 51.775 52.037 0.020 0.000 0.765 373 A CB 1.303 20.319 19.000 0.027 0.000 1.268 373 A HN 0.123 nan 8.150 nan 0.000 0.438 374 S N -0.814 114.894 115.700 0.013 0.000 2.615 374 S HA 0.134 4.603 4.470 -0.001 0.000 0.277 374 S C 0.637 175.241 174.600 0.007 0.000 1.068 374 S CA 0.720 58.925 58.200 0.009 0.000 1.315 374 S CB -0.696 62.509 63.200 0.008 0.000 1.193 374 S HN 1.435 nan 8.310 nan 0.000 0.656 375 T N 0.147 114.706 114.554 0.008 0.000 2.874 375 T HA 0.475 4.824 4.350 -0.001 0.000 0.281 375 T C 0.824 175.528 174.700 0.006 0.000 0.994 375 T CA -0.275 61.829 62.100 0.007 0.000 1.015 375 T CB 1.594 70.466 68.868 0.007 0.000 1.028 375 T HN 0.212 nan 8.240 nan 0.000 0.523 376 E N 0.425 120.627 120.200 0.005 0.000 2.110 376 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 376 E C 1.096 177.699 176.600 0.005 0.000 0.988 376 E CA 1.447 57.849 56.400 0.003 0.000 0.804 376 E CB -0.123 29.578 29.700 0.002 0.000 0.745 376 E HN 0.707 nan 8.360 nan 0.000 0.458 377 D N 0.317 120.721 120.400 0.006 0.000 2.092 377 D HA -0.164 4.475 4.640 -0.001 0.000 0.193 377 D C 1.833 178.140 176.300 0.012 0.000 0.994 377 D CA 1.724 55.729 54.000 0.008 0.000 0.828 377 D CB -0.426 40.379 40.800 0.008 0.000 0.963 377 D HN 0.310 nan 8.370 nan 0.000 0.450 378 A N 0.360 123.189 122.820 0.014 0.000 1.902 378 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 378 A C 2.389 179.986 177.584 0.023 0.000 1.181 378 A CA 0.946 52.995 52.037 0.020 0.000 0.623 378 A CB -0.730 18.282 19.000 0.020 0.000 0.818 378 A HN 0.226 nan 8.150 nan 0.000 0.443 379 L N -0.440 120.792 121.223 0.015 0.000 2.093 379 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 379 L C 2.240 179.112 176.870 0.004 0.000 1.085 379 L CA 1.119 55.965 54.840 0.010 0.000 0.755 379 L CB -0.708 41.353 42.059 0.003 0.000 0.904 379 L HN 0.340 nan 8.230 nan 0.000 0.435 380 N N 0.218 118.920 118.700 0.005 0.000 2.120 380 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 380 N C 1.443 176.959 175.510 0.009 0.000 1.024 380 N CA 1.347 54.398 53.050 0.002 0.000 0.852 380 N CB -0.334 38.155 38.487 0.003 0.000 1.003 380 N HN 0.283 nan 8.380 nan 0.000 0.424 381 D N 0.540 120.953 120.400 0.021 0.000 2.117 381 D HA -0.019 4.620 4.640 -0.001 0.000 0.198 381 D C 2.087 178.421 176.300 0.057 0.000 0.982 381 D CA 0.465 54.487 54.000 0.035 0.000 0.828 381 D CB -0.209 40.613 40.800 0.037 0.000 0.967 381 D HN 0.288 nan 8.370 nan 0.000 0.464 382 I N 0.805 121.410 120.570 0.059 0.000 2.179 382 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 382 I C 2.264 178.370 176.117 -0.017 0.000 1.088 382 I CA 1.087 62.436 61.300 0.081 0.000 1.357 382 I CB -0.160 37.885 38.000 0.074 0.000 1.051 382 I HN -0.069 nan 8.210 nan 0.000 0.409 383 K N 0.442 120.817 120.400 -0.043 0.000 2.044 383 K HA -0.255 4.065 4.320 -0.001 0.000 0.210 383 K C 2.286 178.854 176.600 -0.054 0.000 1.049 383 K CA 1.509 57.752 56.287 -0.074 0.000 0.927 383 K CB -0.330 32.141 32.500 -0.049 0.000 0.713 383 K HN 0.264 nan 8.250 nan 0.000 0.443 384 R N 1.264 121.757 120.500 -0.011 0.000 2.083 384 R HA -0.191 4.148 4.340 -0.001 0.000 0.237 384 R C 1.355 177.671 176.300 0.026 0.000 1.137 384 R CA 2.189 58.293 56.100 0.007 0.000 0.951 384 R CB -0.168 30.144 30.300 0.021 0.000 0.851 384 R HN 0.167 nan 8.270 nan 0.000 0.434 385 D N 0.343 120.786 120.400 0.071 0.000 2.183 385 D HA -0.095 4.545 4.640 -0.001 0.000 0.203 385 D C 2.005 178.392 176.300 0.144 0.000 0.969 385 D CA 0.991 55.092 54.000 0.168 0.000 0.842 385 D CB -0.125 40.861 40.800 0.310 0.000 0.957 385 D HN 0.353 nan 8.370 nan 0.000 0.484 386 I N 0.777 121.256 120.570 -0.151 0.000 2.163 386 I HA -0.253 3.916 4.170 -0.001 0.000 0.243 386 I C 2.348 178.390 176.117 -0.124 0.000 1.085 386 I CA 0.869 61.951 61.300 -0.363 0.000 1.347 386 I CB -0.151 37.528 38.000 -0.535 0.000 1.044 386 I HN -0.060 nan 8.210 nan 0.000 0.408 387 I N 0.229 120.753 120.570 -0.077 0.000 2.179 387 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 387 I C 2.705 178.819 176.117 -0.004 0.000 1.088 387 I CA 1.409 62.687 61.300 -0.038 0.000 1.357 387 I CB -0.385 37.598 38.000 -0.029 0.000 1.051 387 I HN 0.106 nan 8.210 nan 0.000 0.409 388 R N 0.203 120.714 120.500 0.019 0.000 2.096 388 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 388 R C 2.418 178.748 176.300 0.050 0.000 1.127 388 R CA 1.617 57.739 56.100 0.036 0.000 0.968 388 R CB -0.310 30.020 30.300 0.052 0.000 0.861 388 R HN 0.243 nan 8.270 nan 0.000 0.440 389 S N 0.214 115.962 115.700 0.079 0.000 2.447 389 S HA -0.049 4.420 4.470 -0.001 0.000 0.233 389 S C 1.475 176.114 174.600 0.065 0.000 1.006 389 S CA 1.008 59.270 58.200 0.104 0.000 0.957 389 S CB 0.206 63.536 63.200 0.216 0.000 0.773 389 S HN 0.424 nan 8.310 nan 0.000 0.507 390 A N 0.415 123.257 122.820 0.036 0.000 2.370 390 A HA 0.430 4.749 4.320 -0.001 0.000 0.238 390 A C 0.583 178.176 177.584 0.016 0.000 1.289 390 A CA -0.209 51.840 52.037 0.020 0.000 0.885 390 A CB -0.261 18.741 19.000 0.004 0.000 0.961 390 A HN 0.365 nan 8.150 nan 0.000 0.499 391 I N 0.000 120.582 120.570 0.020 0.000 2.984 391 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 391 I CA 0.000 61.309 61.300 0.015 0.000 1.566 391 I CB 0.000 38.008 38.000 0.014 0.000 1.214 391 I HN 0.000 nan 8.210 nan 0.000 0.494