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 2wx4_1_E DATA FIRST_RESID 323 DATA SEQUENCE HMADLLLNST QFVQAFTYLI QNDKEFANKL HKAYLNGCSN LLL 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 323 H HA 0.000 nan 4.556 nan 0.000 0.296 323 H C 0.000 175.328 175.328 -0.001 0.000 0.993 323 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 323 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 324 M N 1.590 121.201 119.600 0.019 0.000 2.108 324 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 324 M C 2.438 178.705 176.300 -0.056 0.000 1.066 324 M CA 1.797 57.074 55.300 -0.039 0.000 1.107 324 M CB -1.080 31.524 32.600 0.008 0.000 1.356 324 M HN 0.386 nan 8.290 nan 0.000 0.406 325 A N 0.213 123.014 122.820 -0.033 0.000 1.933 325 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 325 A C 1.802 179.358 177.584 -0.046 0.000 1.175 325 A CA 1.884 53.900 52.037 -0.035 0.000 0.628 325 A CB -0.619 18.367 19.000 -0.022 0.000 0.814 325 A HN 0.440 nan 8.150 nan 0.000 0.444 326 D N -0.754 119.609 120.400 -0.063 0.000 2.183 326 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 326 D C 1.800 178.038 176.300 -0.103 0.000 0.969 326 D CA 1.032 54.987 54.000 -0.074 0.000 0.842 326 D CB -0.166 40.587 40.800 -0.078 0.000 0.957 326 D HN 0.396 nan 8.370 nan 0.000 0.484 327 L N 0.405 121.535 121.223 -0.156 0.000 2.127 327 L HA 0.129 4.469 4.340 -0.000 0.000 0.203 327 L C 0.848 177.672 176.870 -0.077 0.000 1.080 327 L CA 0.798 55.545 54.840 -0.156 0.000 0.768 327 L CB -0.244 41.667 42.059 -0.247 0.000 0.924 327 L HN -0.132 nan 8.230 nan 0.000 0.444 328 L N -0.210 120.979 121.223 -0.055 0.000 2.475 328 L HA 0.062 4.401 4.340 -0.000 0.000 0.250 328 L C 0.102 176.972 176.870 0.002 0.000 1.224 328 L CA -0.529 54.301 54.840 -0.016 0.000 0.821 328 L CB 0.020 42.074 42.059 -0.010 0.000 1.141 328 L HN -0.026 nan 8.230 nan 0.000 0.494 329 L N 1.450 122.699 121.223 0.043 0.000 2.453 329 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 329 L C 0.305 177.210 176.870 0.058 0.000 1.182 329 L CA -0.412 54.472 54.840 0.073 0.000 0.858 329 L CB 0.213 42.365 42.059 0.155 0.000 1.120 329 L HN 0.713 nan 8.230 nan 0.000 0.474 330 N N 0.775 119.504 118.700 0.047 0.000 2.285 330 N HA 0.009 4.749 4.740 -0.000 0.000 0.262 330 N C 0.884 176.439 175.510 0.075 0.000 1.299 330 N CA 0.014 53.083 53.050 0.032 0.000 0.930 330 N CB 0.209 38.709 38.487 0.022 0.000 1.157 330 N HN 0.571 nan 8.380 nan 0.000 0.532 331 S N -1.941 113.789 115.700 0.050 0.000 2.368 331 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 331 S C 1.700 176.395 174.600 0.158 0.000 1.029 331 S CA 1.357 59.612 58.200 0.091 0.000 0.988 331 S CB -1.280 61.941 63.200 0.035 0.000 0.838 331 S HN 0.673 nan 8.310 nan 0.000 0.462 332 T N 3.022 117.635 114.554 0.098 0.000 2.652 332 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 332 T C 2.044 176.803 174.700 0.099 0.000 1.039 332 T CA 1.944 64.095 62.100 0.086 0.000 1.153 332 T CB -0.541 68.357 68.868 0.051 0.000 0.863 332 T HN 0.584 nan 8.240 nan 0.000 0.428 333 Q N -0.197 119.663 119.800 0.100 0.000 2.124 333 Q HA -0.071 4.268 4.340 -0.000 0.000 0.202 333 Q C 2.047 178.131 176.000 0.140 0.000 0.977 333 Q CA 1.350 57.208 55.803 0.091 0.000 0.850 333 Q CB -0.382 28.400 28.738 0.074 0.000 0.901 333 Q HN 0.536 nan 8.270 nan 0.000 0.429 334 F N 0.865 120.843 119.950 0.046 0.000 2.113 334 F HA -0.200 4.327 4.527 0.000 0.000 0.297 334 F C 1.977 177.853 175.800 0.126 0.000 1.103 334 F CA 1.063 59.113 58.000 0.084 0.000 1.248 334 F CB -0.212 38.831 39.000 0.070 0.000 0.999 334 F HN -0.203 nan 8.300 nan 0.000 0.475 335 V N 0.860 120.869 119.914 0.159 0.000 2.255 335 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 335 V C 2.509 178.615 176.094 0.020 0.000 1.051 335 V CA 2.115 64.445 62.300 0.051 0.000 1.018 335 V CB -0.872 31.016 31.823 0.107 0.000 0.641 335 V HN 0.374 nan 8.190 nan 0.000 0.445 336 Q N 0.081 119.904 119.800 0.040 0.000 2.061 336 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 336 Q C 2.445 178.464 176.000 0.033 0.000 0.984 336 Q CA 2.044 57.871 55.803 0.039 0.000 0.846 336 Q CB -0.868 27.886 28.738 0.027 0.000 0.902 336 Q HN 0.650 nan 8.270 nan 0.000 0.421 337 A N 0.447 123.261 122.820 -0.010 0.000 1.883 337 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 337 A C 1.984 179.525 177.584 -0.073 0.000 1.186 337 A CA 1.315 53.327 52.037 -0.042 0.000 0.624 337 A CB -0.857 18.105 19.000 -0.064 0.000 0.822 337 A HN 0.308 nan 8.150 nan 0.000 0.444 338 F N 1.085 120.857 119.950 -0.297 0.000 2.146 338 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 338 F C 2.626 178.359 175.800 -0.111 0.000 1.096 338 F CA 2.075 59.895 58.000 -0.300 0.000 1.275 338 F CB -0.530 38.153 39.000 -0.528 0.000 1.008 338 F HN 0.208 nan 8.300 nan 0.000 0.480 339 T N -0.867 113.786 114.554 0.166 0.000 2.674 339 T HA -0.288 4.062 4.350 -0.000 0.000 0.265 339 T C 1.650 176.401 174.700 0.085 0.000 1.039 339 T CA 1.887 64.066 62.100 0.132 0.000 1.150 339 T CB -0.829 68.098 68.868 0.098 0.000 0.864 339 T HN 0.416 nan 8.240 nan 0.000 0.427 340 Y N 1.435 121.717 120.300 -0.029 0.000 2.181 340 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 340 Y C 2.133 177.990 175.900 -0.073 0.000 1.146 340 Y CA 0.828 58.901 58.100 -0.046 0.000 1.164 340 Y CB -0.449 37.979 38.460 -0.054 0.000 0.982 340 Y HN 0.087 nan 8.280 nan 0.000 0.515 341 L N 1.320 122.524 121.223 -0.033 0.000 1.970 341 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 341 L C 2.376 179.167 176.870 -0.132 0.000 1.071 341 L CA 2.451 57.189 54.840 -0.171 0.000 0.751 341 L CB -1.267 40.545 42.059 -0.411 0.000 0.889 341 L HN 0.470 nan 8.230 nan 0.000 0.432 342 I N -3.083 117.455 120.570 -0.055 0.000 2.614 342 I HA -0.205 3.965 4.170 -0.000 0.000 0.258 342 I C 1.950 178.046 176.117 -0.034 0.000 1.189 342 I CA 1.237 62.571 61.300 0.058 0.000 1.462 342 I CB -0.641 37.444 38.000 0.142 0.000 1.092 342 I HN 0.443 nan 8.210 nan 0.000 0.442 343 Q N 0.705 120.438 119.800 -0.113 0.000 2.425 343 Q HA 0.114 4.454 4.340 -0.000 0.000 0.204 343 Q C 0.923 176.775 176.000 -0.247 0.000 0.933 343 Q CA 0.351 56.059 55.803 -0.157 0.000 0.939 343 Q CB 0.310 28.955 28.738 -0.155 0.000 1.044 343 Q HN 0.630 nan 8.270 nan 0.000 0.513 344 N N -0.426 118.089 118.700 -0.308 0.000 2.067 344 N HA -0.008 4.732 4.740 -0.000 0.000 0.227 344 N C -0.831 174.570 175.510 -0.181 0.000 1.348 344 N CA 0.209 53.052 53.050 -0.345 0.000 0.879 344 N CB 1.152 39.195 38.487 -0.740 0.000 1.109 344 N HN -0.004 nan 8.380 nan 0.000 0.501 345 D N 1.217 121.552 120.400 -0.108 0.000 2.438 345 D HA 0.245 4.885 4.640 -0.000 0.000 0.257 345 D C 0.731 177.044 176.300 0.020 0.000 1.148 345 D CA -0.265 53.718 54.000 -0.027 0.000 0.902 345 D CB 0.955 41.750 40.800 -0.008 0.000 1.062 345 D HN -0.158 nan 8.370 nan 0.000 0.518 346 K N 1.447 121.842 120.400 -0.008 0.000 2.074 346 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 346 K C 1.598 178.204 176.600 0.011 0.000 1.048 346 K CA 1.117 57.397 56.287 -0.011 0.000 0.926 346 K CB 0.240 32.727 32.500 -0.022 0.000 0.713 346 K HN 0.455 nan 8.250 nan 0.000 0.444 347 E N 0.075 120.296 120.200 0.035 0.000 2.058 347 E HA -0.225 4.124 4.350 -0.000 0.000 0.194 347 E C 1.852 178.494 176.600 0.071 0.000 0.997 347 E CA 1.346 57.775 56.400 0.049 0.000 0.801 347 E CB -0.073 29.662 29.700 0.059 0.000 0.746 347 E HN 0.272 nan 8.360 nan 0.000 0.450 348 F N 0.805 120.732 119.950 -0.037 0.000 2.163 348 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 348 F C 2.089 177.874 175.800 -0.026 0.000 1.094 348 F CA 1.219 59.194 58.000 -0.043 0.000 1.290 348 F CB -0.510 38.436 39.000 -0.090 0.000 1.017 348 F HN 0.030 nan 8.300 nan 0.000 0.483 349 A N 0.924 123.709 122.820 -0.058 0.000 1.884 349 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 349 A C 2.091 179.601 177.584 -0.123 0.000 1.197 349 A CA 2.269 54.237 52.037 -0.115 0.000 0.637 349 A CB -1.143 17.827 19.000 -0.050 0.000 0.827 349 A HN 0.519 nan 8.150 nan 0.000 0.450 350 N N -0.400 118.260 118.700 -0.067 0.000 2.166 350 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 350 N C 1.648 177.146 175.510 -0.020 0.000 1.019 350 N CA 1.641 54.690 53.050 -0.001 0.000 0.856 350 N CB -0.360 38.132 38.487 0.009 0.000 0.993 350 N HN 0.742 nan 8.380 nan 0.000 0.426 351 K N 0.478 120.802 120.400 -0.126 0.000 2.057 351 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 351 K C 1.941 178.419 176.600 -0.204 0.000 1.050 351 K CA 0.646 56.843 56.287 -0.150 0.000 0.935 351 K CB -0.176 32.224 32.500 -0.166 0.000 0.715 351 K HN -0.033 nan 8.250 nan 0.000 0.439 352 L N 1.388 122.378 121.223 -0.389 0.000 2.017 352 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 352 L C 2.435 179.292 176.870 -0.022 0.000 1.073 352 L CA 1.959 56.642 54.840 -0.263 0.000 0.745 352 L CB -0.766 41.081 42.059 -0.353 0.000 0.894 352 L HN 0.393 nan 8.230 nan 0.000 0.432 353 H N -0.483 118.539 119.070 -0.079 0.000 2.352 353 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 353 H C 2.239 177.639 175.328 0.120 0.000 1.097 353 H CA 1.939 58.009 56.048 0.036 0.000 1.311 353 H CB 0.283 30.048 29.762 0.004 0.000 1.377 353 H HN 0.323 nan 8.280 nan 0.000 0.504 354 K N 0.322 120.717 120.400 -0.008 0.000 2.057 354 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 354 K C 2.319 178.880 176.600 -0.065 0.000 1.049 354 K CA 0.943 57.188 56.287 -0.070 0.000 0.931 354 K CB -0.114 32.373 32.500 -0.022 0.000 0.714 354 K HN 0.295 nan 8.250 nan 0.000 0.440 355 A N 0.569 123.375 122.820 -0.023 0.000 1.933 355 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 355 A C 2.035 179.629 177.584 0.016 0.000 1.175 355 A CA 1.538 53.573 52.037 -0.004 0.000 0.628 355 A CB -0.848 18.162 19.000 0.017 0.000 0.814 355 A HN 0.624 nan 8.150 nan 0.000 0.444 356 Y N 0.375 120.617 120.300 -0.098 0.000 2.181 356 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 356 Y C 1.791 177.616 175.900 -0.125 0.000 1.146 356 Y CA 1.745 59.790 58.100 -0.091 0.000 1.164 356 Y CB -0.335 38.085 38.460 -0.067 0.000 0.982 356 Y HN 0.179 nan 8.280 nan 0.000 0.515 357 L N 0.629 121.615 121.223 -0.394 0.000 2.131 357 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 357 L C 2.281 178.980 176.870 -0.286 0.000 1.092 357 L CA 1.116 55.682 54.840 -0.458 0.000 0.759 357 L CB -0.713 41.145 42.059 -0.336 0.000 0.903 357 L HN 0.329 nan 8.230 nan 0.000 0.435 358 N N 0.539 119.130 118.700 -0.182 0.000 2.061 358 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 358 N C 1.821 177.254 175.510 -0.129 0.000 1.030 358 N CA 1.817 54.794 53.050 -0.121 0.000 0.856 358 N CB -0.545 37.899 38.487 -0.071 0.000 1.023 358 N HN 0.398 nan 8.380 nan 0.000 0.424 359 G N 0.517 109.230 108.800 -0.145 0.000 2.421 359 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 359 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 359 G C 2.004 176.806 174.900 -0.164 0.000 1.171 359 G CA 1.015 46.040 45.100 -0.124 0.000 0.775 359 G HN 0.369 nan 8.290 nan 0.000 0.543 360 C N 0.312 119.438 119.300 -0.289 0.000 2.398 360 C HA -0.085 4.375 4.460 -0.000 0.000 0.276 360 C C 3.351 178.236 174.990 -0.175 0.000 1.222 360 C CA 1.437 60.290 59.018 -0.275 0.000 1.746 360 C CB -0.964 26.514 27.740 -0.437 0.000 2.039 360 C HN 0.502 nan 8.230 nan 0.000 0.470 361 S N 1.881 117.480 115.700 -0.169 0.000 2.351 361 S HA -0.201 4.269 4.470 -0.000 0.000 0.220 361 S C 1.804 176.355 174.600 -0.083 0.000 1.035 361 S CA 2.053 60.186 58.200 -0.112 0.000 1.031 361 S CB -0.752 62.388 63.200 -0.100 0.000 0.928 361 S HN 0.845 nan 8.310 nan 0.000 0.433 362 N N 0.314 118.968 118.700 -0.077 0.000 2.573 362 N HA -0.080 4.660 4.740 -0.000 0.000 0.187 362 N C 1.523 177.003 175.510 -0.049 0.000 1.107 362 N CA 0.541 53.558 53.050 -0.054 0.000 0.918 362 N CB -0.122 38.339 38.487 -0.044 0.000 0.966 362 N HN 0.368 nan 8.380 nan 0.000 0.448 363 L N -0.199 120.987 121.223 -0.061 0.000 2.470 363 L HA 0.241 4.581 4.340 -0.000 0.000 0.219 363 L C 1.667 178.510 176.870 -0.044 0.000 1.071 363 L CA 0.520 55.330 54.840 -0.049 0.000 0.850 363 L CB 0.004 42.029 42.059 -0.057 0.000 1.040 363 L HN 0.062 nan 8.230 nan 0.000 0.475 364 L N -1.536 119.655 121.223 -0.053 0.000 2.425 364 L HA 0.240 4.580 4.340 -0.000 0.000 0.215 364 L C 0.522 177.370 176.870 -0.036 0.000 1.065 364 L CA 0.577 55.391 54.840 -0.043 0.000 0.842 364 L CB -0.366 41.662 42.059 -0.052 0.000 1.033 364 L HN 0.004 nan 8.230 nan 0.000 0.474 365 L N 0.000 121.199 121.223 -0.040 0.000 2.949 365 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 365 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 365 L CB 0.000 42.036 42.059 -0.037 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502