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 1hle_1_B DATA FIRST_RESID 361 DATA SEQUENCE EENFNADHPF IFFIRHNPSA NILFLGRFSS P 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 361 E HA 0.000 nan 4.350 nan 0.000 0.291 361 E C 0.000 176.611 176.600 0.018 0.000 1.382 361 E CA 0.000 56.406 56.400 0.010 0.000 0.976 361 E CB 0.000 29.705 29.700 0.009 0.000 0.812 362 E N 1.931 122.146 120.200 0.024 0.000 2.232 362 E HA 0.371 nan 4.350 nan 0.000 0.265 362 E C -0.955 175.678 176.600 0.056 0.000 1.001 362 E CA -0.913 55.512 56.400 0.042 0.000 0.870 362 E CB 1.290 31.019 29.700 0.048 0.000 1.175 362 E HN 0.124 8.495 8.360 0.018 0.000 0.407 363 N N 0.794 119.540 118.700 0.077 0.000 2.346 363 N HA 0.235 nan 4.740 nan 0.000 0.289 363 N C -1.215 174.381 175.510 0.142 0.000 1.027 363 N CA -0.091 53.010 53.050 0.086 0.000 0.864 363 N CB 1.115 39.632 38.487 0.049 0.000 1.370 363 N HN 0.204 8.631 8.380 0.077 0.000 0.481 364 F N 5.518 125.455 119.950 -0.021 0.000 2.564 364 F HA 0.104 nan 4.527 nan 0.000 0.368 364 F C -1.069 174.703 175.800 -0.046 0.000 1.127 364 F CA -0.027 57.950 58.000 -0.038 0.000 1.170 364 F CB 0.619 39.577 39.000 -0.071 0.000 1.397 364 F HN 0.198 8.615 8.300 0.194 0.000 0.493 365 N N 6.329 124.967 118.700 -0.103 0.000 2.589 365 N HA 0.057 nan 4.740 nan 0.000 0.232 365 N C -0.695 174.738 175.510 -0.128 0.000 1.015 365 N CA -0.756 52.264 53.050 -0.050 0.000 0.931 365 N CB 0.423 38.917 38.487 0.012 0.000 1.150 365 N HN 0.116 8.417 8.380 -0.132 0.000 0.512 366 A N 6.459 129.174 122.820 -0.175 0.000 3.091 366 A HA 0.132 nan 4.320 nan 0.000 0.264 366 A C -0.569 177.035 177.584 0.033 0.000 1.673 366 A CA -0.222 51.672 52.037 -0.238 0.000 1.362 366 A CB -1.073 17.671 19.000 -0.427 0.000 1.137 366 A HN 0.413 8.504 8.150 -0.099 0.000 0.617 367 D N 0.477 120.952 120.400 0.125 0.000 2.525 367 D HA 0.010 nan 4.640 nan 0.000 0.229 367 D C -1.014 175.473 176.300 0.312 0.000 1.202 367 D CA -0.292 53.836 54.000 0.214 0.000 0.828 367 D CB -0.074 40.824 40.800 0.164 0.000 1.008 367 D HN 0.200 8.598 8.370 0.160 0.068 0.493 368 H N -5.458 113.697 119.070 0.143 0.000 3.014 368 H HA 0.569 nan 4.556 nan 0.000 0.337 368 H C -2.903 172.524 175.328 0.165 0.000 1.320 368 H CA -2.429 53.678 56.048 0.098 0.000 1.128 368 H CB -0.393 29.398 29.762 0.048 0.000 1.862 368 H HN -0.383 7.852 8.280 0.071 0.087 0.536 369 P HA -0.053 nan 4.420 nan 0.000 0.265 369 P C -2.175 175.151 177.300 0.043 0.000 1.187 369 P CA 0.484 63.561 63.100 -0.039 0.000 0.766 369 P CB 0.217 31.891 31.700 -0.043 0.000 0.820 370 F N -0.175 119.830 119.950 0.092 0.000 2.626 370 F HA 0.375 nan 4.527 nan 0.000 0.311 370 F C -2.418 173.533 175.800 0.251 0.000 1.088 370 F CA -2.083 55.986 58.000 0.115 0.000 0.949 370 F CB 2.467 41.511 39.000 0.072 0.000 1.322 370 F HN 0.047 8.008 8.300 -0.565 0.000 0.461 371 I N 1.539 122.379 120.570 0.450 0.000 2.437 371 I HA 0.540 nan 4.170 nan 0.000 0.298 371 I C -1.265 175.215 176.117 0.605 0.000 0.984 371 I CA -0.829 60.715 61.300 0.407 0.000 1.214 371 I CB 1.045 39.199 38.000 0.256 0.000 1.365 371 I HN 0.028 8.494 8.210 0.427 0.000 0.469 372 F N 4.151 124.325 119.950 0.373 0.000 2.613 372 F HA 0.509 nan 4.527 nan 0.000 0.310 372 F C -2.632 173.391 175.800 0.372 0.000 1.085 372 F CA -1.768 56.417 58.000 0.309 0.000 0.945 372 F CB 2.552 41.747 39.000 0.324 0.000 1.298 372 F HN 0.370 8.762 8.300 0.154 0.000 0.455 373 F N -3.447 116.604 119.950 0.170 0.000 2.631 373 F HA 0.693 nan 4.527 nan 0.000 0.308 373 F C -2.148 173.760 175.800 0.180 0.000 1.097 373 F CA -1.790 56.260 58.000 0.084 0.000 0.952 373 F CB 3.096 42.115 39.000 0.032 0.000 1.307 373 F HN 0.084 8.352 8.300 -0.053 0.000 0.450 374 I N 2.417 123.242 120.570 0.424 0.000 2.312 374 I HA 0.175 nan 4.170 nan 0.000 0.290 374 I C -1.407 174.928 176.117 0.363 0.000 1.008 374 I CA -0.803 60.695 61.300 0.330 0.000 1.226 374 I CB 1.785 40.025 38.000 0.400 0.000 1.371 374 I HN 0.409 8.793 8.210 0.469 0.107 0.468 375 R N 7.251 127.925 120.500 0.289 0.000 2.346 375 R HA 0.312 nan 4.340 nan 0.000 0.311 375 R C -0.865 175.554 176.300 0.198 0.000 0.983 375 R CA -1.379 54.892 56.100 0.285 0.000 0.880 375 R CB 1.740 32.227 30.300 0.311 0.000 1.100 375 R HN 0.463 8.839 8.270 0.177 0.000 0.453 376 H N 8.131 127.260 119.070 0.099 0.000 3.004 376 H HA 0.005 nan 4.556 nan 0.000 0.267 376 H C -0.525 174.836 175.328 0.055 0.000 1.165 376 H CA 0.317 56.403 56.048 0.064 0.000 1.450 376 H CB 0.908 30.693 29.762 0.039 0.000 1.488 376 H HN 0.634 9.077 8.280 0.272 0.000 0.478 377 N N 9.021 127.588 118.700 -0.222 0.000 2.166 377 N HA -0.168 nan 4.740 nan 0.000 0.186 377 N C -0.597 174.816 175.510 -0.163 0.000 1.019 377 N CA 2.870 55.835 53.050 -0.143 0.000 0.856 377 N CB -2.312 36.108 38.487 -0.112 0.000 0.993 377 N HN 0.428 8.687 8.380 -0.203 0.000 0.426 378 P HA -0.084 nan 4.420 nan 0.000 0.216 378 P C -0.313 176.999 177.300 0.020 0.000 1.153 378 P CA 1.591 64.613 63.100 -0.131 0.000 0.848 378 P CB 0.068 31.688 31.700 -0.133 0.000 0.787 379 S N -3.242 112.554 115.700 0.160 0.000 2.517 379 S HA -0.031 nan 4.470 nan 0.000 0.214 379 S C 0.704 175.376 174.600 0.121 0.000 0.991 379 S CA -0.384 57.928 58.200 0.188 0.000 0.906 379 S CB 0.973 64.329 63.200 0.261 0.000 0.789 379 S HN -0.655 7.776 8.310 0.201 0.000 0.513 380 A N 0.485 123.371 122.820 0.110 0.000 2.979 380 A HA -0.309 nan 4.320 nan 0.000 0.260 380 A C -0.743 176.897 177.584 0.092 0.000 1.282 380 A CA 1.126 53.216 52.037 0.089 0.000 0.971 380 A CB -1.784 17.251 19.000 0.057 0.000 1.124 380 A HN -0.113 7.929 8.150 0.088 0.161 0.826 381 N N -1.260 117.510 118.700 0.117 0.000 2.520 381 N HA -0.022 nan 4.740 nan 0.000 0.273 381 N C -0.915 174.640 175.510 0.075 0.000 1.155 381 N CA 0.575 53.661 53.050 0.059 0.000 0.967 381 N CB 1.081 39.580 38.487 0.020 0.000 1.092 381 N HN -0.635 7.812 8.380 0.185 0.044 0.457 382 I N 3.649 124.224 120.570 0.008 0.000 2.379 382 I HA -0.060 nan 4.170 nan 0.000 0.290 382 I C 0.232 176.326 176.117 -0.038 0.000 1.063 382 I CA 1.064 62.373 61.300 0.015 0.000 1.351 382 I CB -0.372 37.550 38.000 -0.130 0.000 1.410 382 I HN 0.318 8.506 8.210 -0.036 0.000 0.505 383 L N 7.613 128.829 121.223 -0.013 0.000 2.202 383 L HA -0.029 nan 4.340 nan 0.000 0.205 383 L C 0.119 176.653 176.870 -0.559 0.000 1.083 383 L CA 1.966 56.642 54.840 -0.274 0.000 0.790 383 L CB 0.873 42.818 42.059 -0.189 0.000 0.942 383 L HN 0.662 8.964 8.230 0.120 0.000 0.452 384 F N -4.921 115.073 119.950 0.074 0.000 2.601 384 F HA 0.256 nan 4.527 nan 0.000 0.309 384 F C -1.982 173.830 175.800 0.019 0.000 1.089 384 F CA -0.739 57.286 58.000 0.043 0.000 0.940 384 F CB 4.171 43.218 39.000 0.077 0.000 1.273 384 F HN -0.747 7.685 8.300 0.220 0.000 0.450 385 L N 1.683 122.965 121.223 0.098 0.000 2.493 385 L HA 0.760 nan 4.340 nan 0.000 0.265 385 L C -1.939 174.785 176.870 -0.244 0.000 0.954 385 L CA -0.652 54.148 54.840 -0.067 0.000 0.844 385 L CB 3.141 45.160 42.059 -0.067 0.000 1.302 385 L HN -0.087 8.220 8.230 0.128 0.000 0.405 386 G N 3.568 112.032 108.800 -0.559 0.000 2.649 386 G HA2 0.421 nan 3.960 nan 0.000 0.290 386 G HA3 0.421 nan 3.960 nan 0.000 0.290 386 G C -3.029 171.668 174.900 -0.338 0.000 1.426 386 G CA -0.087 44.663 45.100 -0.584 0.000 0.794 386 G HN 0.735 8.690 8.290 -0.558 0.000 0.483 387 R N -0.046 120.447 120.500 -0.011 0.000 2.476 387 R HA 0.575 nan 4.340 nan 0.000 0.305 387 R C -1.365 175.050 176.300 0.193 0.000 0.965 387 R CA -1.211 54.956 56.100 0.111 0.000 0.867 387 R CB 2.781 33.098 30.300 0.028 0.000 1.176 387 R HN -0.023 8.257 8.270 0.016 0.000 0.447 388 F N 8.349 128.215 119.950 -0.140 0.000 2.361 388 F HA 0.298 nan 4.527 nan 0.000 0.364 388 F C -1.784 173.780 175.800 -0.392 0.000 1.120 388 F CA -1.598 56.196 58.000 -0.343 0.000 1.102 388 F CB 1.726 40.287 39.000 -0.732 0.000 1.183 388 F HN 0.406 8.682 8.300 -0.040 0.000 0.476 389 S N 6.256 121.566 115.700 -0.649 0.000 2.744 389 S HA 0.115 nan 4.470 nan 0.000 0.265 389 S C -0.607 173.687 174.600 -0.510 0.000 1.065 389 S CA -0.144 57.761 58.200 -0.491 0.000 1.191 389 S CB 1.351 64.412 63.200 -0.233 0.000 1.150 389 S HN 0.520 8.512 8.310 -0.529 0.000 0.646 390 S N 2.250 117.549 115.700 -0.668 0.000 2.620 390 S HA 0.407 nan 4.470 nan 0.000 0.244 390 S C -1.873 172.451 174.600 -0.460 0.000 1.192 390 S CA -1.484 56.466 58.200 -0.417 0.000 1.148 390 S CB 0.776 63.844 63.200 -0.220 0.000 1.106 390 S HN -0.372 7.408 8.310 -0.884 0.000 0.474 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 391 P CB 0.000 31.756 31.700 0.093 0.000 0.726