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_L DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILXKLK ESLELXELVP QPLVDSYRQQ QQLLQR 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 353 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.206 176.300 -0.156 0.000 2.045 353 D CA 0.000 53.940 54.000 -0.099 0.000 0.868 353 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 354 T N -0.007 114.332 114.554 -0.358 0.000 2.856 354 T HA 0.639 4.989 4.350 0.000 0.000 0.283 354 T C -1.536 172.820 174.700 -0.574 0.000 1.008 354 T CA -0.267 61.656 62.100 -0.295 0.000 0.997 354 T CB 1.305 70.049 68.868 -0.206 0.000 0.992 354 T HN 0.100 nan 8.240 nan 0.000 0.454 355 Y N 0.584 120.719 120.300 -0.276 0.000 2.570 355 Y HA 0.607 5.157 4.550 0.000 0.000 0.345 355 Y C -0.904 174.715 175.900 -0.469 0.000 1.014 355 Y CA -1.222 56.745 58.100 -0.220 0.000 1.063 355 Y CB 1.448 39.858 38.460 -0.083 0.000 1.272 355 Y HN 0.561 nan 8.280 nan 0.000 0.477 356 Y N 2.335 122.737 120.300 0.170 0.000 2.341 356 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 356 Y C -0.637 175.326 175.900 0.104 0.000 0.965 356 Y CA -0.883 57.282 58.100 0.107 0.000 1.108 356 Y CB 1.880 40.377 38.460 0.061 0.000 1.180 356 Y HN 0.474 nan 8.280 nan 0.000 0.458 357 L N 3.801 125.144 121.223 0.200 0.000 2.385 357 L HA 0.634 4.975 4.340 0.000 0.000 0.273 357 L C -1.432 175.525 176.870 0.145 0.000 0.990 357 L CA -0.509 54.416 54.840 0.142 0.000 0.821 357 L CB 1.833 43.949 42.059 0.095 0.000 1.279 357 L HN 0.659 nan 8.230 nan 0.000 0.412 358 Q N 3.592 123.459 119.800 0.111 0.000 2.312 358 Q HA 0.729 5.069 4.340 0.000 0.000 0.263 358 Q C -1.390 174.657 176.000 0.077 0.000 0.995 358 Q CA -0.768 55.088 55.803 0.088 0.000 0.853 358 Q CB 2.943 31.716 28.738 0.058 0.000 1.300 358 Q HN 0.566 nan 8.270 nan 0.000 0.448 359 V N 0.347 120.308 119.914 0.079 0.000 2.925 359 V HA 0.853 4.973 4.120 0.000 0.000 0.311 359 V C -0.368 175.755 176.094 0.049 0.000 1.104 359 V CA -1.027 61.323 62.300 0.083 0.000 0.954 359 V CB 1.644 33.557 31.823 0.150 0.000 1.022 359 V HN 0.827 nan 8.190 nan 0.000 0.427 360 R N 0.994 121.519 120.500 0.041 0.000 2.460 360 R HA 0.887 5.227 4.340 0.000 0.000 0.303 360 R C 0.438 176.761 176.300 0.038 0.000 0.968 360 R CA -0.111 56.002 56.100 0.023 0.000 0.889 360 R CB 1.046 31.355 30.300 0.014 0.000 1.123 360 R HN 2.626 nan 8.270 nan 0.000 0.455 361 G N 1.000 109.818 108.800 0.030 0.000 3.225 361 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 361 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 361 G C 0.408 175.358 174.900 0.083 0.000 1.105 361 G CA 0.198 45.325 45.100 0.045 0.000 0.831 361 G HN 1.049 nan 8.290 nan 0.000 0.578 362 R N 1.237 121.783 120.500 0.076 0.000 2.075 362 R HA -0.067 4.273 4.340 0.000 0.000 0.232 362 R C 2.501 178.900 176.300 0.165 0.000 1.126 362 R CA 2.089 58.270 56.100 0.135 0.000 0.963 362 R CB -0.256 30.100 30.300 0.093 0.000 0.858 362 R HN 0.806 nan 8.270 nan 0.000 0.435 363 E N 0.125 120.382 120.200 0.096 0.000 2.110 363 E HA -0.230 4.120 4.350 0.000 0.000 0.193 363 E C 1.178 177.819 176.600 0.070 0.000 0.988 363 E CA 1.368 57.809 56.400 0.069 0.000 0.804 363 E CB -0.291 29.435 29.700 0.043 0.000 0.745 363 E HN 0.350 nan 8.360 nan 0.000 0.458 364 N N 0.288 119.040 118.700 0.087 0.000 2.142 364 N HA -0.126 4.614 4.740 0.000 0.000 0.186 364 N C 1.574 177.150 175.510 0.110 0.000 1.023 364 N CA 1.152 54.250 53.050 0.080 0.000 0.852 364 N CB -0.589 37.946 38.487 0.079 0.000 0.998 364 N HN 0.244 nan 8.380 nan 0.000 0.424 365 F N 2.364 122.318 119.950 0.007 0.000 2.075 365 F HA -0.118 4.409 4.527 0.000 0.000 0.297 365 F C 2.131 177.935 175.800 0.006 0.000 1.113 365 F CA 1.484 59.489 58.000 0.008 0.000 1.218 365 F CB -0.384 38.623 39.000 0.011 0.000 0.984 365 F HN 0.027 nan 8.300 nan 0.000 0.472 366 E N 0.452 120.597 120.200 -0.092 0.000 2.085 366 E HA -0.243 4.107 4.350 0.000 0.000 0.194 366 E C 2.410 178.901 176.600 -0.182 0.000 0.994 366 E CA 1.820 58.097 56.400 -0.204 0.000 0.801 366 E CB -0.382 29.296 29.700 -0.035 0.000 0.743 366 E HN 0.494 nan 8.360 nan 0.000 0.453 367 I N 1.137 121.652 120.570 -0.091 0.000 2.208 367 I HA -0.222 3.948 4.170 0.000 0.000 0.245 367 I C 1.405 177.465 176.117 -0.095 0.000 1.097 367 I CA 0.658 61.916 61.300 -0.070 0.000 1.363 367 I CB -0.056 37.927 38.000 -0.028 0.000 1.051 367 I HN 0.022 nan 8.210 nan 0.000 0.413 371 L N 2.437 123.612 121.223 -0.080 0.000 2.109 371 L HA 0.011 4.351 4.340 0.000 0.000 0.207 371 L C 2.556 179.387 176.870 -0.065 0.000 1.086 371 L CA 1.323 56.125 54.840 -0.064 0.000 0.760 371 L CB -0.383 41.643 42.059 -0.054 0.000 0.910 371 L HN 0.214 nan 8.230 nan 0.000 0.437 372 K N 1.066 121.421 120.400 -0.076 0.000 2.032 372 K HA -0.287 4.033 4.320 0.000 0.000 0.209 372 K C 2.020 178.583 176.600 -0.062 0.000 1.048 372 K CA 2.066 58.313 56.287 -0.068 0.000 0.927 372 K CB -0.118 32.337 32.500 -0.075 0.000 0.712 372 K HN 0.303 nan 8.250 nan 0.000 0.441 373 E N 0.612 120.770 120.200 -0.069 0.000 2.038 373 E HA -0.229 4.121 4.350 0.000 0.000 0.195 373 E C 1.975 178.542 176.600 -0.054 0.000 1.000 373 E CA 2.059 58.424 56.400 -0.059 0.000 0.803 373 E CB -0.187 29.476 29.700 -0.062 0.000 0.750 373 E HN 0.505 nan 8.360 nan 0.000 0.448 374 S N 0.333 115.998 115.700 -0.058 0.000 2.382 374 S HA -0.150 4.320 4.470 0.000 0.000 0.228 374 S C 2.138 176.700 174.600 -0.062 0.000 1.027 374 S CA 1.090 59.254 58.200 -0.060 0.000 0.991 374 S CB -0.534 62.630 63.200 -0.062 0.000 0.823 374 S HN 0.344 nan 8.310 nan 0.000 0.469 375 L N 0.999 122.187 121.223 -0.058 0.000 2.072 375 L HA -0.005 4.335 4.340 0.000 0.000 0.205 375 L C 2.976 179.817 176.870 -0.048 0.000 1.079 375 L CA 1.593 56.401 54.840 -0.054 0.000 0.752 375 L CB -0.463 41.565 42.059 -0.051 0.000 0.906 375 L HN 0.404 nan 8.230 nan 0.000 0.436 376 E N -0.222 119.952 120.200 -0.044 0.000 2.107 376 E HA -0.065 4.285 4.350 0.000 0.000 0.191 376 E C 0.992 177.570 176.600 -0.036 0.000 0.982 376 E CA 0.249 56.628 56.400 -0.036 0.000 0.809 376 E CB 0.105 29.785 29.700 -0.033 0.000 0.756 376 E HN 0.341 nan 8.360 nan 0.000 0.459 380 L N 1.386 122.594 121.223 -0.025 0.000 2.592 380 L HA 0.238 4.578 4.340 0.000 0.000 0.227 380 L C 0.446 177.304 176.870 -0.021 0.000 1.127 380 L CA 0.188 55.016 54.840 -0.020 0.000 0.884 380 L CB 0.385 42.432 42.059 -0.020 0.000 1.065 380 L HN -0.135 nan 8.230 nan 0.000 0.457 381 V N 1.243 121.141 119.914 -0.027 0.000 2.465 381 V HA 0.252 4.372 4.120 0.000 0.000 0.279 381 V C -1.814 174.269 176.094 -0.017 0.000 1.045 381 V CA -1.517 60.767 62.300 -0.026 0.000 0.938 381 V CB 0.973 32.771 31.823 -0.042 0.000 0.986 381 V HN 0.061 nan 8.190 nan 0.000 0.467 382 P HA 0.062 nan 4.420 nan 0.000 0.265 382 P C 0.492 177.791 177.300 -0.000 0.000 1.193 382 P CA -0.007 63.090 63.100 -0.004 0.000 0.765 382 P CB 0.597 32.297 31.700 -0.000 0.000 0.823 383 Q N 5.465 125.266 119.800 0.002 0.000 2.135 383 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 383 Q C -0.878 175.131 176.000 0.015 0.000 0.981 383 Q CA 2.394 58.201 55.803 0.006 0.000 0.856 383 Q CB -1.749 26.993 28.738 0.006 0.000 0.902 383 Q HN 0.385 nan 8.270 nan 0.000 0.425 384 P HA -0.117 nan 4.420 nan 0.000 0.220 384 P C 0.762 178.079 177.300 0.029 0.000 1.148 384 P CA 1.042 64.153 63.100 0.019 0.000 0.803 384 P CB -0.040 31.668 31.700 0.014 0.000 0.782 385 L N -1.489 119.750 121.223 0.027 0.000 2.056 385 L HA -0.123 4.217 4.340 0.000 0.000 0.207 385 L C 2.354 179.263 176.870 0.066 0.000 1.078 385 L CA 1.162 56.026 54.840 0.040 0.000 0.749 385 L CB -1.047 41.026 42.059 0.023 0.000 0.901 385 L HN -0.139 nan 8.230 nan 0.000 0.433 386 V N -0.121 119.818 119.914 0.043 0.000 2.287 386 V HA -0.313 3.807 4.120 0.000 0.000 0.248 386 V C 2.151 178.314 176.094 0.114 0.000 1.053 386 V CA 1.995 64.329 62.300 0.057 0.000 1.027 386 V CB -0.471 31.362 31.823 0.017 0.000 0.646 386 V HN 0.435 nan 8.190 nan 0.000 0.447 387 D N -0.436 120.007 120.400 0.072 0.000 2.117 387 D HA -0.144 4.496 4.640 0.000 0.000 0.197 387 D C 2.423 178.762 176.300 0.065 0.000 0.987 387 D CA 1.729 55.766 54.000 0.062 0.000 0.829 387 D CB -0.331 40.491 40.800 0.036 0.000 0.961 387 D HN 0.422 nan 8.370 nan 0.000 0.460 388 S N -0.531 115.208 115.700 0.066 0.000 2.359 388 S HA -0.255 4.215 4.470 0.000 0.000 0.224 388 S C 2.118 176.756 174.600 0.064 0.000 1.035 388 S CA 1.155 59.387 58.200 0.053 0.000 1.018 388 S CB -0.565 62.666 63.200 0.052 0.000 0.876 388 S HN 0.383 nan 8.310 nan 0.000 0.448 389 Y N 2.000 122.297 120.300 -0.005 0.000 2.128 389 Y HA -0.112 4.438 4.550 0.000 0.000 0.284 389 Y C 2.373 178.269 175.900 -0.006 0.000 1.154 389 Y CA 2.070 60.166 58.100 -0.006 0.000 1.149 389 Y CB -0.355 38.101 38.460 -0.006 0.000 0.976 389 Y HN 0.225 nan 8.280 nan 0.000 0.505 390 R N -0.243 120.305 120.500 0.079 0.000 2.115 390 R HA -0.158 4.182 4.340 0.000 0.000 0.230 390 R C 2.268 178.516 176.300 -0.086 0.000 1.111 390 R CA 1.309 57.399 56.100 -0.017 0.000 0.976 390 R CB -0.260 30.092 30.300 0.085 0.000 0.870 390 R HN 0.417 nan 8.270 nan 0.000 0.445 391 Q N 0.949 120.717 119.800 -0.052 0.000 2.061 391 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 391 Q C 2.055 177.996 176.000 -0.097 0.000 0.984 391 Q CA 1.639 57.408 55.803 -0.056 0.000 0.846 391 Q CB -0.184 28.537 28.738 -0.029 0.000 0.902 391 Q HN 0.500 nan 8.270 nan 0.000 0.421 392 Q N -0.024 119.691 119.800 -0.141 0.000 2.096 392 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 392 Q C 2.081 177.959 176.000 -0.203 0.000 0.982 392 Q CA 0.995 56.700 55.803 -0.164 0.000 0.850 392 Q CB 0.018 28.646 28.738 -0.182 0.000 0.901 392 Q HN 0.301 nan 8.270 nan 0.000 0.422 393 Q N 0.600 120.217 119.800 -0.305 0.000 2.181 393 Q HA -0.193 4.147 4.340 0.000 0.000 0.205 393 Q C 1.758 177.676 176.000 -0.137 0.000 0.980 393 Q CA 1.369 57.014 55.803 -0.263 0.000 0.862 393 Q CB -0.199 28.362 28.738 -0.294 0.000 0.905 393 Q HN 0.558 nan 8.270 nan 0.000 0.429 394 Q N -0.292 119.443 119.800 -0.108 0.000 2.439 394 Q HA -0.034 4.306 4.340 0.000 0.000 0.211 394 Q C 1.616 177.582 176.000 -0.057 0.000 0.978 394 Q CA 0.550 56.313 55.803 -0.067 0.000 0.897 394 Q CB 0.102 28.809 28.738 -0.051 0.000 0.956 394 Q HN 0.380 nan 8.270 nan 0.000 0.483 395 L N -0.512 120.671 121.223 -0.066 0.000 2.585 395 L HA 0.085 4.425 4.340 0.000 0.000 0.226 395 L C 1.607 178.447 176.870 -0.049 0.000 1.113 395 L CA 0.188 54.998 54.840 -0.051 0.000 0.876 395 L CB 0.154 42.184 42.059 -0.048 0.000 1.072 395 L HN 0.209 nan 8.230 nan 0.000 0.468 396 L N -0.778 120.407 121.223 -0.063 0.000 2.470 396 L HA 0.145 4.485 4.340 0.000 0.000 0.219 396 L C 0.714 177.560 176.870 -0.040 0.000 1.071 396 L CA 0.228 55.035 54.840 -0.055 0.000 0.850 396 L CB 0.196 42.210 42.059 -0.075 0.000 1.040 396 L HN 0.278 nan 8.230 nan 0.000 0.475 397 Q N -0.455 119.320 119.800 -0.041 0.000 2.630 397 Q HA 0.405 4.745 4.340 0.000 0.000 0.295 397 Q C -1.070 174.915 176.000 -0.026 0.000 0.944 397 Q CA -0.825 54.962 55.803 -0.027 0.000 0.766 397 Q CB 2.081 30.807 28.738 -0.021 0.000 1.471 397 Q HN 0.005 nan 8.270 nan 0.000 0.416 398 R N 0.000 120.489 120.500 -0.018 0.000 2.786 398 R HA 0.000 4.340 4.340 0.000 0.000 0.208 398 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 398 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535