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 2wtt_1_F DATA FIRST_RESID 354 DATA SEQUENCE TYYLQVRGRE NFEILXKLKE SLELXELVPQ PLVDSYRQQQ QL 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 354 T HA 0.000 nan 4.350 nan 0.000 0.228 354 T C 0.000 174.216 174.700 -0.807 0.000 1.109 354 T CA 0.000 61.812 62.100 -0.480 0.000 1.349 354 T CB 0.000 68.701 68.868 -0.277 0.000 0.612 355 Y N 1.005 121.185 120.300 -0.200 0.000 2.588 355 Y HA 0.702 5.252 4.550 0.001 0.000 0.343 355 Y C -0.989 174.708 175.900 -0.338 0.000 1.065 355 Y CA -1.282 56.737 58.100 -0.135 0.000 1.038 355 Y CB 1.442 39.873 38.460 -0.048 0.000 1.297 355 Y HN 0.567 nan 8.280 nan 0.000 0.467 356 Y N 2.080 122.483 120.300 0.172 0.000 2.377 356 Y HA 0.629 5.179 4.550 0.001 0.000 0.339 356 Y C -0.504 175.458 175.900 0.103 0.000 1.011 356 Y CA -0.897 57.270 58.100 0.110 0.000 1.093 356 Y CB 1.841 40.344 38.460 0.070 0.000 1.201 356 Y HN 0.451 nan 8.280 nan 0.000 0.455 357 L N 3.186 124.533 121.223 0.207 0.000 2.385 357 L HA 0.590 4.931 4.340 0.001 0.000 0.273 357 L C -1.379 175.587 176.870 0.161 0.000 0.990 357 L CA -0.790 54.140 54.840 0.150 0.000 0.821 357 L CB 1.974 44.093 42.059 0.099 0.000 1.279 357 L HN 0.640 nan 8.230 nan 0.000 0.412 358 Q N 2.542 122.415 119.800 0.121 0.000 2.256 358 Q HA 0.642 4.983 4.340 0.001 0.000 0.257 358 Q C -1.452 174.602 176.000 0.090 0.000 0.936 358 Q CA -0.177 55.684 55.803 0.096 0.000 0.903 358 Q CB 2.329 31.105 28.738 0.063 0.000 1.263 358 Q HN 0.538 nan 8.270 nan 0.000 0.440 359 V N 3.349 123.319 119.914 0.095 0.000 2.925 359 V HA 0.633 4.754 4.120 0.001 0.000 0.311 359 V C -1.564 174.564 176.094 0.056 0.000 1.104 359 V CA -0.842 61.516 62.300 0.097 0.000 0.954 359 V CB 2.239 34.160 31.823 0.164 0.000 1.022 359 V HN 0.799 nan 8.190 nan 0.000 0.427 360 R N 3.645 124.173 120.500 0.048 0.000 2.295 360 R HA 0.726 5.066 4.340 0.001 0.000 0.324 360 R C -0.248 176.076 176.300 0.040 0.000 0.968 360 R CA 0.685 56.801 56.100 0.026 0.000 0.837 360 R CB 1.344 31.655 30.300 0.018 0.000 1.133 360 R HN 1.652 nan 8.270 nan 0.000 0.450 361 G N 3.036 111.855 108.800 0.032 0.000 3.363 361 G HA2 -0.157 3.804 3.960 0.001 0.000 0.685 361 G HA3 -0.157 3.804 3.960 0.001 0.000 0.685 361 G C -0.209 174.741 174.900 0.083 0.000 1.199 361 G CA -0.207 44.921 45.100 0.046 0.000 0.946 361 G HN 0.680 nan 8.290 nan 0.000 0.558 362 R N 1.121 121.663 120.500 0.070 0.000 2.082 362 R HA -0.059 4.282 4.340 0.001 0.000 0.234 362 R C 2.377 178.763 176.300 0.142 0.000 1.136 362 R CA 2.652 58.821 56.100 0.114 0.000 0.935 362 R CB -0.497 29.847 30.300 0.073 0.000 0.842 362 R HN 0.751 nan 8.270 nan 0.000 0.430 363 E N -0.176 120.076 120.200 0.086 0.000 2.086 363 E HA -0.269 4.082 4.350 0.001 0.000 0.205 363 E C 1.772 178.415 176.600 0.072 0.000 1.027 363 E CA 1.719 58.158 56.400 0.066 0.000 0.830 363 E CB -0.254 29.472 29.700 0.042 0.000 0.751 363 E HN 0.413 nan 8.360 nan 0.000 0.456 364 N N 0.223 118.974 118.700 0.085 0.000 2.120 364 N HA -0.167 4.574 4.740 0.001 0.000 0.188 364 N C 1.670 177.247 175.510 0.112 0.000 1.024 364 N CA 0.908 54.007 53.050 0.081 0.000 0.852 364 N CB -0.540 37.996 38.487 0.081 0.000 1.003 364 N HN 0.145 nan 8.380 nan 0.000 0.424 365 F N 2.243 122.198 119.950 0.008 0.000 2.134 365 F HA -0.080 4.448 4.527 0.001 0.000 0.299 365 F C 2.103 177.907 175.800 0.008 0.000 1.097 365 F CA 1.322 59.329 58.000 0.010 0.000 1.264 365 F CB -0.198 38.810 39.000 0.013 0.000 1.001 365 F HN 0.030 nan 8.300 nan 0.000 0.479 366 E N 0.475 120.675 120.200 0.000 0.000 2.110 366 E HA -0.205 4.146 4.350 0.001 0.000 0.193 366 E C 2.357 178.875 176.600 -0.137 0.000 0.988 366 E CA 1.640 57.973 56.400 -0.111 0.000 0.804 366 E CB -0.245 29.467 29.700 0.020 0.000 0.745 366 E HN 0.504 nan 8.360 nan 0.000 0.458 367 I N 1.175 121.701 120.570 -0.075 0.000 2.202 367 I HA -0.192 3.979 4.170 0.001 0.000 0.242 367 I C 1.507 177.562 176.117 -0.103 0.000 1.091 367 I CA 0.571 61.831 61.300 -0.067 0.000 1.368 367 I CB -0.274 37.710 38.000 -0.027 0.000 1.058 367 I HN 0.019 nan 8.210 nan 0.000 0.410 371 L N 1.896 123.068 121.223 -0.084 0.000 2.179 371 L HA 0.133 4.474 4.340 0.001 0.000 0.208 371 L C 2.377 179.208 176.870 -0.065 0.000 1.096 371 L CA 1.491 56.292 54.840 -0.065 0.000 0.779 371 L CB -0.316 41.710 42.059 -0.054 0.000 0.922 371 L HN 0.234 nan 8.230 nan 0.000 0.443 372 K N 0.898 121.251 120.400 -0.079 0.000 2.057 372 K HA -0.270 4.051 4.320 0.001 0.000 0.207 372 K C 2.007 178.570 176.600 -0.062 0.000 1.049 372 K CA 1.861 58.106 56.287 -0.069 0.000 0.931 372 K CB -0.068 32.383 32.500 -0.083 0.000 0.714 372 K HN 0.316 nan 8.250 nan 0.000 0.440 373 E N 0.622 120.779 120.200 -0.070 0.000 2.058 373 E HA -0.201 4.150 4.350 0.001 0.000 0.194 373 E C 1.947 178.516 176.600 -0.052 0.000 0.997 373 E CA 1.794 58.159 56.400 -0.059 0.000 0.801 373 E CB -0.128 29.535 29.700 -0.062 0.000 0.746 373 E HN 0.475 nan 8.360 nan 0.000 0.450 374 S N 0.217 115.885 115.700 -0.054 0.000 2.406 374 S HA -0.089 4.382 4.470 0.001 0.000 0.228 374 S C 2.104 176.673 174.600 -0.052 0.000 1.020 374 S CA 0.720 58.889 58.200 -0.053 0.000 0.965 374 S CB -0.427 62.741 63.200 -0.053 0.000 0.798 374 S HN 0.332 nan 8.310 nan 0.000 0.488 375 L N 0.793 121.988 121.223 -0.047 0.000 2.141 375 L HA 0.007 4.348 4.340 0.001 0.000 0.209 375 L C 2.882 179.730 176.870 -0.036 0.000 1.094 375 L CA 1.500 56.315 54.840 -0.041 0.000 0.763 375 L CB -0.439 41.598 42.059 -0.037 0.000 0.908 375 L HN 0.409 nan 8.230 nan 0.000 0.437 376 E N -0.277 119.901 120.200 -0.037 0.000 2.060 376 E HA 0.005 4.356 4.350 0.001 0.000 0.189 376 E C 1.012 177.592 176.600 -0.033 0.000 0.974 376 E CA 0.083 56.465 56.400 -0.031 0.000 0.808 376 E CB 0.170 29.852 29.700 -0.031 0.000 0.768 376 E HN 0.293 nan 8.360 nan 0.000 0.453 380 L N 1.081 122.288 121.223 -0.027 0.000 2.509 380 L HA 0.194 4.535 4.340 0.001 0.000 0.222 380 L C 0.595 177.451 176.870 -0.024 0.000 1.123 380 L CA 0.317 55.143 54.840 -0.023 0.000 0.856 380 L CB 0.354 42.399 42.059 -0.023 0.000 0.985 380 L HN -0.105 nan 8.230 nan 0.000 0.456 381 V N 1.719 121.615 119.914 -0.031 0.000 2.455 381 V HA 0.170 4.291 4.120 0.001 0.000 0.273 381 V C -1.800 174.281 176.094 -0.021 0.000 1.045 381 V CA -1.430 60.850 62.300 -0.033 0.000 0.976 381 V CB 0.515 32.305 31.823 -0.054 0.000 0.993 381 V HN 0.062 nan 8.190 nan 0.000 0.475 382 P HA 0.024 nan 4.420 nan 0.000 0.264 382 P C 0.600 177.900 177.300 -0.001 0.000 1.183 382 P CA 0.053 63.150 63.100 -0.006 0.000 0.763 382 P CB 0.558 32.256 31.700 -0.002 0.000 0.807 383 Q N 5.820 125.621 119.800 0.002 0.000 2.152 383 Q HA -0.167 4.174 4.340 0.001 0.000 0.206 383 Q C -0.881 175.129 176.000 0.017 0.000 0.985 383 Q CA 2.489 58.297 55.803 0.008 0.000 0.863 383 Q CB -1.745 26.998 28.738 0.008 0.000 0.904 383 Q HN 0.398 nan 8.270 nan 0.000 0.422 384 P HA -0.109 nan 4.420 nan 0.000 0.218 384 P C 0.749 178.067 177.300 0.030 0.000 1.149 384 P CA 1.070 64.183 63.100 0.020 0.000 0.817 384 P CB -0.065 31.644 31.700 0.014 0.000 0.785 385 L N -1.606 119.633 121.223 0.027 0.000 2.217 385 L HA -0.088 4.253 4.340 0.001 0.000 0.211 385 L C 2.206 179.117 176.870 0.068 0.000 1.107 385 L CA 0.924 55.788 54.840 0.039 0.000 0.783 385 L CB -0.809 41.261 42.059 0.019 0.000 0.919 385 L HN -0.108 nan 8.230 nan 0.000 0.442 386 V N -0.312 119.633 119.914 0.051 0.000 2.270 386 V HA -0.246 3.874 4.120 0.001 0.000 0.245 386 V C 2.094 178.264 176.094 0.127 0.000 1.043 386 V CA 1.813 64.163 62.300 0.083 0.000 1.014 386 V CB -0.507 31.339 31.823 0.039 0.000 0.645 386 V HN 0.381 nan 8.190 nan 0.000 0.447 387 D N 0.106 120.550 120.400 0.074 0.000 2.133 387 D HA -0.181 4.460 4.640 0.001 0.000 0.195 387 D C 2.385 178.721 176.300 0.060 0.000 0.997 387 D CA 1.942 55.976 54.000 0.057 0.000 0.840 387 D CB -0.374 40.446 40.800 0.034 0.000 0.947 387 D HN 0.448 nan 8.370 nan 0.000 0.452 388 S N -0.830 114.910 115.700 0.068 0.000 2.371 388 S HA -0.193 4.278 4.470 0.001 0.000 0.224 388 S C 2.062 176.705 174.600 0.072 0.000 1.029 388 S CA 0.661 58.895 58.200 0.056 0.000 0.978 388 S CB -0.484 62.747 63.200 0.051 0.000 0.833 388 S HN 0.352 nan 8.310 nan 0.000 0.466 389 Y N 2.119 122.416 120.300 -0.004 0.000 2.165 389 Y HA -0.124 4.427 4.550 0.001 0.000 0.286 389 Y C 2.302 178.199 175.900 -0.004 0.000 1.155 389 Y CA 2.041 60.138 58.100 -0.004 0.000 1.164 389 Y CB -0.406 38.051 38.460 -0.005 0.000 0.978 389 Y HN 0.199 nan 8.280 nan 0.000 0.513 390 R N -0.196 120.280 120.500 -0.041 0.000 2.073 390 R HA -0.223 4.118 4.340 0.001 0.000 0.234 390 R C 2.772 178.980 176.300 -0.153 0.000 1.134 390 R CA 2.019 58.034 56.100 -0.142 0.000 0.952 390 R CB -0.856 29.458 30.300 0.022 0.000 0.850 390 R HN 0.580 nan 8.270 nan 0.000 0.433 391 Q N 1.356 121.108 119.800 -0.079 0.000 2.077 391 Q HA -0.280 4.061 4.340 0.001 0.000 0.206 391 Q C 1.915 177.858 176.000 -0.096 0.000 0.989 391 Q CA 2.121 57.884 55.803 -0.066 0.000 0.853 391 Q CB -0.882 27.837 28.738 -0.032 0.000 0.907 391 Q HN 0.628 nan 8.270 nan 0.000 0.418 392 Q N -0.502 119.226 119.800 -0.121 0.000 2.135 392 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 392 Q C 2.421 178.313 176.000 -0.179 0.000 0.981 392 Q CA 1.349 57.075 55.803 -0.129 0.000 0.856 392 Q CB 0.010 28.679 28.738 -0.114 0.000 0.902 392 Q HN 0.638 nan 8.270 nan 0.000 0.425 393 Q N 0.214 119.839 119.800 -0.292 0.000 2.046 393 Q HA -0.194 4.147 4.340 0.001 0.000 0.200 393 Q C 2.394 178.305 176.000 -0.148 0.000 0.975 393 Q CA 1.943 57.584 55.803 -0.270 0.000 0.836 393 Q CB -0.687 27.817 28.738 -0.390 0.000 0.896 393 Q HN 0.586 nan 8.270 nan 0.000 0.428 394 Q N 1.539 121.266 119.800 -0.121 0.000 1.806 394 Q HA -0.050 4.291 4.340 0.001 0.000 0.277 394 Q C 1.693 177.655 176.000 -0.063 0.000 0.993 394 Q CA 1.280 57.038 55.803 -0.075 0.000 0.888 394 Q CB -1.482 27.221 28.738 -0.057 0.000 0.941 394 Q HN 0.424 nan 8.270 nan 0.000 0.420 395 L N 0.000 121.190 121.223 -0.055 0.000 2.949 395 L HA 0.000 4.341 4.340 0.001 0.000 0.249 395 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 395 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502