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_C DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILXKLK ESLELXELVP QPLVDSYRQQ QQ 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 0.000 176.226 176.300 -0.123 0.000 2.045 353 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 353 D CB 0.000 40.841 40.800 0.068 0.000 0.688 354 T N 0.890 115.271 114.554 -0.288 0.000 2.795 354 T HA 0.551 4.913 4.350 0.021 0.000 0.282 354 T C -0.934 173.471 174.700 -0.492 0.000 0.980 354 T CA -0.057 61.883 62.100 -0.266 0.000 1.012 354 T CB 0.744 69.479 68.868 -0.221 0.000 0.936 354 T HN 0.027 nan 8.240 nan 0.000 0.457 355 Y N 1.270 121.432 120.300 -0.230 0.000 2.524 355 Y HA 0.584 5.146 4.550 0.020 0.000 0.344 355 Y C -0.549 175.161 175.900 -0.316 0.000 1.012 355 Y CA -1.332 56.694 58.100 -0.123 0.000 1.068 355 Y CB 1.477 39.922 38.460 -0.024 0.000 1.249 355 Y HN 0.565 nan 8.280 nan 0.000 0.468 356 Y N 2.293 122.691 120.300 0.163 0.000 2.409 356 Y HA 0.636 5.198 4.550 0.020 0.000 0.339 356 Y C -0.734 175.228 175.900 0.102 0.000 1.033 356 Y CA -1.161 57.002 58.100 0.105 0.000 1.094 356 Y CB 1.904 40.402 38.460 0.062 0.000 1.210 356 Y HN 0.436 nan 8.280 nan 0.000 0.456 357 L N 3.360 124.709 121.223 0.209 0.000 2.422 357 L HA 0.510 4.863 4.340 0.021 0.000 0.264 357 L C -1.204 175.749 176.870 0.138 0.000 0.984 357 L CA -0.738 54.189 54.840 0.145 0.000 0.819 357 L CB 2.334 44.454 42.059 0.102 0.000 1.330 357 L HN 0.749 nan 8.230 nan 0.000 0.410 358 Q N 3.705 123.569 119.800 0.106 0.000 2.316 358 Q HA 0.753 5.105 4.340 0.021 0.000 0.264 358 Q C -2.105 173.944 176.000 0.082 0.000 0.987 358 Q CA -0.689 55.164 55.803 0.084 0.000 0.852 358 Q CB 2.355 31.126 28.738 0.055 0.000 1.287 358 Q HN 0.709 nan 8.270 nan 0.000 0.448 359 V N 3.670 123.638 119.914 0.090 0.000 2.876 359 V HA 0.565 4.697 4.120 0.021 0.000 0.312 359 V C -1.312 174.820 176.094 0.062 0.000 1.085 359 V CA -0.880 61.478 62.300 0.097 0.000 0.945 359 V CB 2.201 34.124 31.823 0.167 0.000 1.017 359 V HN 0.943 nan 8.190 nan 0.000 0.428 360 R N 3.901 124.432 120.500 0.052 0.000 2.255 360 R HA 0.676 5.028 4.340 0.021 0.000 0.326 360 R C -0.180 176.147 176.300 0.046 0.000 0.986 360 R CA 0.641 56.760 56.100 0.031 0.000 0.847 360 R CB 1.074 31.387 30.300 0.021 0.000 1.111 360 R HN 1.492 nan 8.270 nan 0.000 0.452 361 G N 3.086 111.910 108.800 0.039 0.000 3.055 361 G HA2 -0.158 3.814 3.960 0.021 0.000 0.685 361 G HA3 -0.158 3.814 3.960 0.021 0.000 0.685 361 G C -0.266 174.692 174.900 0.097 0.000 1.212 361 G CA -0.326 44.805 45.100 0.053 0.000 0.822 361 G HN 0.648 nan 8.290 nan 0.000 0.610 362 R N 0.820 121.369 120.500 0.082 0.000 2.073 362 R HA 0.056 4.408 4.340 0.021 0.000 0.229 362 R C 2.354 178.748 176.300 0.155 0.000 1.120 362 R CA 2.438 58.613 56.100 0.126 0.000 0.967 362 R CB -0.297 30.047 30.300 0.072 0.000 0.862 362 R HN 0.715 nan 8.270 nan 0.000 0.436 363 E N 0.446 120.702 120.200 0.093 0.000 2.031 363 E HA -0.184 4.179 4.350 0.021 0.000 0.193 363 E C 1.634 178.274 176.600 0.067 0.000 0.994 363 E CA 1.289 57.729 56.400 0.067 0.000 0.800 363 E CB -0.357 29.368 29.700 0.043 0.000 0.752 363 E HN 0.370 nan 8.360 nan 0.000 0.447 364 N N 0.847 119.594 118.700 0.079 0.000 2.094 364 N HA -0.174 4.579 4.740 0.021 0.000 0.191 364 N C 1.678 177.248 175.510 0.099 0.000 1.023 364 N CA 0.912 54.007 53.050 0.075 0.000 0.857 364 N CB -0.609 37.925 38.487 0.079 0.000 1.013 364 N HN 0.132 nan 8.380 nan 0.000 0.426 365 F N 2.082 122.035 119.950 0.006 0.000 2.134 365 F HA -0.089 4.439 4.527 0.002 0.000 0.299 365 F C 2.086 177.888 175.800 0.005 0.000 1.097 365 F CA 1.328 59.332 58.000 0.007 0.000 1.264 365 F CB -0.181 38.825 39.000 0.009 0.000 1.001 365 F HN 0.053 nan 8.300 nan 0.000 0.479 366 E N 0.369 120.514 120.200 -0.091 0.000 2.106 366 E HA -0.186 4.176 4.350 0.021 0.000 0.192 366 E C 2.352 178.841 176.600 -0.184 0.000 0.984 366 E CA 1.484 57.771 56.400 -0.189 0.000 0.806 366 E CB -0.262 29.424 29.700 -0.025 0.000 0.750 366 E HN 0.471 nan 8.360 nan 0.000 0.458 367 I N 1.215 121.723 120.570 -0.104 0.000 2.163 367 I HA -0.231 3.952 4.170 0.021 0.000 0.243 367 I C 1.318 177.368 176.117 -0.112 0.000 1.085 367 I CA 0.767 62.018 61.300 -0.082 0.000 1.347 367 I CB -0.074 37.903 38.000 -0.038 0.000 1.044 367 I HN 0.005 nan 8.210 nan 0.000 0.408 371 L N 2.361 123.537 121.223 -0.079 0.000 2.093 371 L HA -0.033 4.319 4.340 0.021 0.000 0.208 371 L C 2.514 179.347 176.870 -0.062 0.000 1.085 371 L CA 1.373 56.176 54.840 -0.062 0.000 0.755 371 L CB -0.275 41.752 42.059 -0.054 0.000 0.904 371 L HN 0.197 nan 8.230 nan 0.000 0.435 372 K N 0.643 120.999 120.400 -0.073 0.000 2.057 372 K HA -0.246 4.087 4.320 0.021 0.000 0.206 372 K C 2.016 178.582 176.600 -0.057 0.000 1.050 372 K CA 1.637 57.886 56.287 -0.063 0.000 0.935 372 K CB 0.016 32.475 32.500 -0.069 0.000 0.715 372 K HN 0.309 nan 8.250 nan 0.000 0.439 373 E N 0.681 120.842 120.200 -0.064 0.000 2.038 373 E HA -0.215 4.147 4.350 0.021 0.000 0.195 373 E C 1.876 178.446 176.600 -0.050 0.000 1.000 373 E CA 2.128 58.495 56.400 -0.055 0.000 0.803 373 E CB -0.174 29.491 29.700 -0.059 0.000 0.750 373 E HN 0.413 nan 8.360 nan 0.000 0.448 374 S N 0.255 115.923 115.700 -0.053 0.000 2.402 374 S HA -0.111 4.372 4.470 0.021 0.000 0.229 374 S C 2.111 176.680 174.600 -0.052 0.000 1.021 374 S CA 0.907 59.076 58.200 -0.053 0.000 0.974 374 S CB -0.429 62.739 63.200 -0.053 0.000 0.800 374 S HN 0.344 nan 8.310 nan 0.000 0.484 375 L N 0.763 121.958 121.223 -0.048 0.000 2.156 375 L HA 0.037 4.389 4.340 0.021 0.000 0.208 375 L C 2.865 179.711 176.870 -0.039 0.000 1.095 375 L CA 1.333 56.147 54.840 -0.043 0.000 0.770 375 L CB -0.366 41.669 42.059 -0.041 0.000 0.914 375 L HN 0.404 nan 8.230 nan 0.000 0.439 376 E N -0.267 119.910 120.200 -0.038 0.000 2.060 376 E HA -0.015 4.347 4.350 0.021 0.000 0.189 376 E C 1.014 177.594 176.600 -0.033 0.000 0.974 376 E CA 0.054 56.434 56.400 -0.032 0.000 0.808 376 E CB 0.142 29.824 29.700 -0.030 0.000 0.768 376 E HN 0.284 nan 8.360 nan 0.000 0.453 380 L N 1.620 122.827 121.223 -0.027 0.000 2.478 380 L HA 0.112 4.464 4.340 0.021 0.000 0.223 380 L C 0.787 177.642 176.870 -0.025 0.000 1.140 380 L CA 0.432 55.258 54.840 -0.023 0.000 0.842 380 L CB 0.048 42.093 42.059 -0.023 0.000 0.953 380 L HN -0.102 nan 8.230 nan 0.000 0.452 381 V N 1.500 121.394 119.914 -0.033 0.000 2.521 381 V HA 0.108 4.241 4.120 0.021 0.000 0.286 381 V C -1.847 174.233 176.094 -0.023 0.000 1.034 381 V CA -1.306 60.973 62.300 -0.035 0.000 1.045 381 V CB 0.174 31.963 31.823 -0.057 0.000 0.974 381 V HN 0.049 nan 8.190 nan 0.000 0.480 382 P HA 0.070 nan 4.420 nan 0.000 0.264 382 P C 0.603 177.901 177.300 -0.003 0.000 1.193 382 P CA -0.027 63.068 63.100 -0.007 0.000 0.763 382 P CB 0.588 32.286 31.700 -0.004 0.000 0.810 383 Q N 6.172 125.972 119.800 0.000 0.000 2.197 383 Q HA -0.194 4.159 4.340 0.021 0.000 0.211 383 Q C -0.851 175.158 176.000 0.015 0.000 0.993 383 Q CA 2.605 58.411 55.803 0.007 0.000 0.883 383 Q CB -1.820 26.922 28.738 0.006 0.000 0.916 383 Q HN 0.420 nan 8.270 nan 0.000 0.418 384 P HA -0.124 nan 4.420 nan 0.000 0.216 384 P C 0.930 178.246 177.300 0.027 0.000 1.153 384 P CA 1.154 64.265 63.100 0.018 0.000 0.848 384 P CB -0.117 31.591 31.700 0.013 0.000 0.787 385 L N -1.519 119.717 121.223 0.023 0.000 2.141 385 L HA -0.099 4.254 4.340 0.021 0.000 0.209 385 L C 2.318 179.221 176.870 0.055 0.000 1.094 385 L CA 0.968 55.828 54.840 0.033 0.000 0.763 385 L CB -0.899 41.167 42.059 0.012 0.000 0.908 385 L HN -0.136 nan 8.230 nan 0.000 0.437 386 V N -0.337 119.599 119.914 0.038 0.000 2.379 386 V HA -0.239 3.893 4.120 0.021 0.000 0.245 386 V C 2.078 178.244 176.094 0.120 0.000 1.044 386 V CA 1.721 64.057 62.300 0.060 0.000 1.036 386 V CB -0.429 31.408 31.823 0.023 0.000 0.664 386 V HN 0.412 nan 8.190 nan 0.000 0.453 387 D N -0.270 120.175 120.400 0.074 0.000 2.117 387 D HA -0.146 4.507 4.640 0.021 0.000 0.197 387 D C 2.395 178.734 176.300 0.065 0.000 0.987 387 D CA 1.731 55.768 54.000 0.062 0.000 0.829 387 D CB -0.309 40.513 40.800 0.035 0.000 0.961 387 D HN 0.403 nan 8.370 nan 0.000 0.460 388 S N -0.422 115.320 115.700 0.069 0.000 2.359 388 S HA -0.240 4.243 4.470 0.021 0.000 0.224 388 S C 2.083 176.728 174.600 0.075 0.000 1.035 388 S CA 1.145 59.380 58.200 0.059 0.000 1.018 388 S CB -0.477 62.758 63.200 0.057 0.000 0.876 388 S HN 0.389 nan 8.310 nan 0.000 0.448 389 Y N 1.717 122.014 120.300 -0.005 0.000 2.114 389 Y HA -0.053 4.510 4.550 0.021 0.000 0.284 389 Y C 2.442 178.339 175.900 -0.005 0.000 1.143 389 Y CA 1.922 60.019 58.100 -0.005 0.000 1.135 389 Y CB -0.490 37.967 38.460 -0.006 0.000 0.980 389 Y HN 0.155 nan 8.280 nan 0.000 0.499 390 R N 0.035 120.569 120.500 0.057 0.000 2.096 390 R HA -0.269 4.084 4.340 0.021 0.000 0.240 390 R C 2.489 178.717 176.300 -0.120 0.000 1.139 390 R CA 2.131 58.199 56.100 -0.053 0.000 0.952 390 R CB -0.453 29.892 30.300 0.076 0.000 0.854 390 R HN 0.492 nan 8.270 nan 0.000 0.436 391 Q N 0.385 120.148 119.800 -0.062 0.000 2.124 391 Q HA -0.209 4.143 4.340 0.021 0.000 0.202 391 Q C 1.935 177.881 176.000 -0.090 0.000 0.977 391 Q CA 1.618 57.386 55.803 -0.057 0.000 0.850 391 Q CB 0.192 28.915 28.738 -0.026 0.000 0.901 391 Q HN 0.390 nan 8.270 nan 0.000 0.429 392 Q N -0.898 118.826 119.800 -0.126 0.000 2.172 392 Q HA -0.128 4.225 4.340 0.021 0.000 0.200 392 Q C 2.016 177.912 176.000 -0.174 0.000 0.964 392 Q CA 0.943 56.668 55.803 -0.129 0.000 0.855 392 Q CB 0.225 28.894 28.738 -0.114 0.000 0.918 392 Q HN 0.363 nan 8.270 nan 0.000 0.444 393 Q N 0.634 120.264 119.800 -0.283 0.000 2.224 393 Q HA -0.089 4.263 4.340 0.021 0.000 0.203 393 Q C 0.762 176.674 176.000 -0.148 0.000 0.970 393 Q CA 0.967 56.611 55.803 -0.265 0.000 0.865 393 Q CB 0.001 28.499 28.738 -0.400 0.000 0.922 393 Q HN 0.574 nan 8.270 nan 0.000 0.445 394 Q N 0.000 119.727 119.800 -0.121 0.000 2.315 394 Q HA 0.000 4.353 4.340 0.021 0.000 0.214 394 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 394 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481