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 2bwb_1_B DATA FIRST_RESID 327 DATA SEQUENCE DPEERYEHQL RQLNDMGFFD FDRNVAALRR SGGSVQGALD SLLN 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 327 D HA 0.000 nan 4.640 nan 0.000 0.175 327 D C 0.000 176.279 176.300 -0.034 0.000 2.045 327 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 327 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 328 P HA -0.133 nan 4.420 nan 0.000 0.220 328 P C 1.210 178.584 177.300 0.123 0.000 1.148 328 P CA 1.120 64.218 63.100 -0.005 0.000 0.803 328 P CB 0.553 32.371 31.700 0.196 0.000 0.782 329 E N 0.183 120.505 120.200 0.203 0.000 2.058 329 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 329 E C 2.089 178.718 176.600 0.048 0.000 0.997 329 E CA 1.373 57.876 56.400 0.172 0.000 0.801 329 E CB -0.394 29.358 29.700 0.086 0.000 0.746 329 E HN 0.225 nan 8.360 nan 0.000 0.450 330 E N 0.215 120.407 120.200 -0.013 0.000 2.028 330 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 330 E C 1.975 178.508 176.600 -0.111 0.000 0.988 330 E CA 0.914 57.276 56.400 -0.063 0.000 0.799 330 E CB -0.096 29.568 29.700 -0.061 0.000 0.755 330 E HN 0.065 nan 8.360 nan 0.000 0.447 331 R N -0.646 119.742 120.500 -0.187 0.000 2.091 331 R HA -0.125 4.214 4.340 -0.000 0.000 0.238 331 R C 0.857 176.975 176.300 -0.304 0.000 1.136 331 R CA 1.390 57.289 56.100 -0.335 0.000 0.959 331 R CB -0.117 29.816 30.300 -0.611 0.000 0.856 331 R HN 0.320 nan 8.270 nan 0.000 0.437 332 Y N -0.183 120.118 120.300 0.001 0.000 2.708 332 Y HA 0.130 4.680 4.550 -0.001 0.000 0.287 332 Y C 1.535 177.432 175.900 -0.006 0.000 1.145 332 Y CA -0.563 57.539 58.100 0.003 0.000 1.249 332 Y CB 0.393 38.857 38.460 0.006 0.000 1.152 332 Y HN 0.249 nan 8.280 nan 0.000 0.532 333 E N 0.480 120.692 120.200 0.021 0.000 2.049 333 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 333 E C 1.437 178.013 176.600 -0.040 0.000 1.007 333 E CA 1.890 58.247 56.400 -0.071 0.000 0.809 333 E CB 0.005 29.543 29.700 -0.270 0.000 0.749 333 E HN 0.545 nan 8.360 nan 0.000 0.450 334 H N -0.104 119.023 119.070 0.096 0.000 2.423 334 H HA -0.061 4.495 4.556 -0.001 0.000 0.297 334 H C 2.202 177.578 175.328 0.080 0.000 1.075 334 H CA 1.554 57.649 56.048 0.077 0.000 1.342 334 H CB -0.094 29.704 29.762 0.061 0.000 1.395 334 H HN 0.323 nan 8.280 nan 0.000 0.530 335 Q N 0.276 120.193 119.800 0.195 0.000 2.123 335 Q HA 0.017 4.356 4.340 -0.000 0.000 0.199 335 Q C 2.600 178.657 176.000 0.096 0.000 0.966 335 Q CA 0.521 56.395 55.803 0.118 0.000 0.845 335 Q CB -0.034 28.751 28.738 0.079 0.000 0.907 335 Q HN 0.335 nan 8.270 nan 0.000 0.439 336 L N 0.018 121.317 121.223 0.126 0.000 2.093 336 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 336 L C 2.472 179.430 176.870 0.147 0.000 1.085 336 L CA 1.015 55.938 54.840 0.139 0.000 0.755 336 L CB -0.213 41.960 42.059 0.190 0.000 0.904 336 L HN 0.134 nan 8.230 nan 0.000 0.435 337 R N 0.170 120.755 120.500 0.141 0.000 2.073 337 R HA -0.195 4.144 4.340 -0.000 0.000 0.234 337 R C 2.301 178.681 176.300 0.133 0.000 1.134 337 R CA 1.669 57.852 56.100 0.138 0.000 0.952 337 R CB -0.367 30.018 30.300 0.142 0.000 0.850 337 R HN 0.296 nan 8.270 nan 0.000 0.433 338 Q N -0.213 119.659 119.800 0.120 0.000 2.061 338 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 338 Q C 2.136 178.205 176.000 0.114 0.000 0.984 338 Q CA 1.976 57.839 55.803 0.100 0.000 0.846 338 Q CB -0.128 28.656 28.738 0.077 0.000 0.902 338 Q HN 0.388 nan 8.270 nan 0.000 0.421 339 L N 0.530 121.820 121.223 0.112 0.000 2.046 339 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 339 L C 2.172 179.179 176.870 0.229 0.000 1.077 339 L CA 1.029 55.960 54.840 0.152 0.000 0.747 339 L CB -0.525 41.578 42.059 0.073 0.000 0.896 339 L HN 0.324 nan 8.230 nan 0.000 0.432 340 N N -0.171 118.656 118.700 0.211 0.000 2.188 340 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 340 N C 1.225 176.877 175.510 0.238 0.000 1.018 340 N CA 1.313 54.528 53.050 0.276 0.000 0.858 340 N CB -0.128 38.545 38.487 0.309 0.000 0.989 340 N HN 0.336 nan 8.380 nan 0.000 0.426 341 D N 0.662 121.166 120.400 0.173 0.000 2.310 341 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 341 D C 1.397 177.748 176.300 0.085 0.000 0.965 341 D CA 0.744 54.823 54.000 0.130 0.000 0.879 341 D CB -0.003 40.859 40.800 0.104 0.000 0.921 341 D HN 0.340 nan 8.370 nan 0.000 0.510 342 M N -1.247 118.404 119.600 0.086 0.000 2.431 342 M HA 0.207 4.686 4.480 -0.000 0.000 0.237 342 M C 0.985 177.164 176.300 -0.203 0.000 1.130 342 M CA 0.225 55.554 55.300 0.048 0.000 1.002 342 M CB 1.056 33.784 32.600 0.213 0.000 1.524 342 M HN 0.059 nan 8.290 nan 0.000 0.482 343 G N 0.789 109.385 108.800 -0.340 0.000 2.159 343 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.227 343 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.227 343 G C -0.231 173.892 174.900 -1.294 0.000 0.986 343 G CA -0.608 43.970 45.100 -0.871 0.000 0.651 343 G HN 0.410 nan 8.290 nan 0.000 0.523 344 F N 0.949 120.589 119.950 -0.516 0.000 2.334 344 F HA 0.613 5.140 4.527 -0.000 0.000 0.365 344 F C 1.173 176.875 175.800 -0.163 0.000 1.124 344 F CA -0.910 56.891 58.000 -0.333 0.000 1.166 344 F CB 0.422 39.332 39.000 -0.150 0.000 1.355 344 F HN 0.038 nan 8.300 nan 0.000 0.532 345 F N -0.977 119.055 119.950 0.136 0.000 2.656 345 F HA 0.026 4.553 4.527 -0.000 0.000 0.291 345 F C 1.338 177.219 175.800 0.135 0.000 1.122 345 F CA -0.433 57.633 58.000 0.111 0.000 1.427 345 F CB 0.269 39.304 39.000 0.057 0.000 1.125 345 F HN 0.246 nan 8.300 nan 0.000 0.583 346 D N 1.387 121.957 120.400 0.283 0.000 2.363 346 D HA -0.103 4.537 4.640 -0.000 0.000 0.263 346 D C 0.796 177.225 176.300 0.215 0.000 1.258 346 D CA 0.132 54.265 54.000 0.221 0.000 0.907 346 D CB 0.549 41.440 40.800 0.151 0.000 1.107 346 D HN 0.145 nan 8.370 nan 0.000 0.495 347 F N 4.569 124.578 119.950 0.099 0.000 2.102 347 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 347 F C 1.620 177.454 175.800 0.057 0.000 1.105 347 F CA 1.375 59.422 58.000 0.079 0.000 1.239 347 F CB 0.173 39.215 39.000 0.070 0.000 0.991 347 F HN 0.309 nan 8.300 nan 0.000 0.474 348 D N 0.222 120.634 120.400 0.019 0.000 2.104 348 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 348 D C 2.447 178.662 176.300 -0.140 0.000 0.994 348 D CA 1.363 55.299 54.000 -0.107 0.000 0.830 348 D CB -0.371 40.458 40.800 0.048 0.000 0.959 348 D HN 0.322 nan 8.370 nan 0.000 0.452 349 R N 0.209 120.674 120.500 -0.059 0.000 2.075 349 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 349 R C 1.976 178.204 176.300 -0.120 0.000 1.126 349 R CA 0.888 56.950 56.100 -0.062 0.000 0.963 349 R CB -0.046 30.252 30.300 -0.003 0.000 0.858 349 R HN 0.116 nan 8.270 nan 0.000 0.435 350 N N -0.003 118.623 118.700 -0.124 0.000 2.120 350 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 350 N C 1.753 177.099 175.510 -0.272 0.000 1.024 350 N CA 1.113 54.065 53.050 -0.163 0.000 0.852 350 N CB -0.312 38.131 38.487 -0.073 0.000 1.003 350 N HN 0.004 nan 8.380 nan 0.000 0.424 351 V N 1.240 120.934 119.914 -0.366 0.000 2.379 351 V HA -0.128 3.991 4.120 -0.000 0.000 0.245 351 V C 2.346 178.274 176.094 -0.278 0.000 1.044 351 V CA 1.609 63.678 62.300 -0.385 0.000 1.036 351 V CB -0.971 30.537 31.823 -0.525 0.000 0.664 351 V HN 0.287 nan 8.190 nan 0.000 0.453 352 A N 0.259 122.951 122.820 -0.213 0.000 1.892 352 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 352 A C 2.437 179.927 177.584 -0.158 0.000 1.188 352 A CA 2.441 54.392 52.037 -0.145 0.000 0.631 352 A CB -0.909 18.027 19.000 -0.106 0.000 0.822 352 A HN 0.581 nan 8.150 nan 0.000 0.447 353 A N -0.560 122.150 122.820 -0.184 0.000 1.902 353 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 353 A C 2.177 179.625 177.584 -0.226 0.000 1.181 353 A CA 1.545 53.469 52.037 -0.187 0.000 0.623 353 A CB -0.600 18.279 19.000 -0.202 0.000 0.818 353 A HN 0.477 nan 8.150 nan 0.000 0.443 354 L N -1.286 119.738 121.223 -0.331 0.000 2.141 354 L HA -0.127 4.212 4.340 -0.000 0.000 0.209 354 L C 2.816 179.455 176.870 -0.385 0.000 1.094 354 L CA 1.054 55.619 54.840 -0.459 0.000 0.763 354 L CB -0.349 41.189 42.059 -0.867 0.000 0.908 354 L HN 0.342 nan 8.230 nan 0.000 0.437 355 R N -0.332 119.999 120.500 -0.282 0.000 2.092 355 R HA -0.088 4.251 4.340 -0.000 0.000 0.231 355 R C 2.384 178.646 176.300 -0.063 0.000 1.119 355 R CA 1.023 57.068 56.100 -0.091 0.000 0.970 355 R CB -0.136 30.146 30.300 -0.029 0.000 0.864 355 R HN 0.303 nan 8.270 nan 0.000 0.440 356 R N 0.023 120.470 120.500 -0.089 0.000 2.115 356 R HA -0.051 4.288 4.340 -0.000 0.000 0.230 356 R C 2.163 178.423 176.300 -0.066 0.000 1.111 356 R CA 1.612 57.671 56.100 -0.068 0.000 0.976 356 R CB -0.017 30.238 30.300 -0.075 0.000 0.870 356 R HN 0.200 nan 8.270 nan 0.000 0.445 357 S N -1.023 114.622 115.700 -0.092 0.000 2.575 357 S HA 0.121 4.591 4.470 -0.000 0.000 0.215 357 S C 1.291 175.860 174.600 -0.053 0.000 0.966 357 S CA 0.301 58.454 58.200 -0.079 0.000 0.911 357 S CB 0.808 63.944 63.200 -0.106 0.000 0.780 357 S HN 0.450 nan 8.310 nan 0.000 0.514 358 G N 0.706 109.484 108.800 -0.037 0.000 2.160 358 G HA2 0.062 4.022 3.960 -0.000 0.000 0.251 358 G HA3 0.062 4.022 3.960 -0.000 0.000 0.251 358 G C 1.054 175.978 174.900 0.041 0.000 1.008 358 G CA 0.289 45.396 45.100 0.012 0.000 0.724 358 G HN 1.891 nan 8.290 nan 0.000 0.514 359 G N -1.722 107.064 108.800 -0.023 0.000 2.141 359 G HA2 0.091 4.050 3.960 -0.000 0.000 0.231 359 G HA3 0.091 4.050 3.960 -0.000 0.000 0.231 359 G C 0.492 175.383 174.900 -0.016 0.000 0.984 359 G CA 1.265 46.367 45.100 0.003 0.000 0.660 359 G HN 2.252 nan 8.290 nan 0.000 0.525 360 S N -0.263 115.409 115.700 -0.046 0.000 2.474 360 S HA 0.518 4.988 4.470 -0.000 0.000 0.276 360 S C 1.724 176.280 174.600 -0.073 0.000 1.227 360 S CA 0.194 58.369 58.200 -0.041 0.000 1.050 360 S CB 1.548 64.726 63.200 -0.038 0.000 0.939 360 S HN 0.713 nan 8.310 nan 0.000 0.490 361 V N 5.233 125.114 119.914 -0.055 0.000 2.358 361 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 361 V C 2.655 178.695 176.094 -0.089 0.000 1.047 361 V CA 1.946 64.202 62.300 -0.073 0.000 1.035 361 V CB -0.915 30.888 31.823 -0.032 0.000 0.658 361 V HN 0.850 nan 8.190 nan 0.000 0.452 362 Q N 0.449 120.211 119.800 -0.063 0.000 2.061 362 Q HA -0.154 4.185 4.340 -0.000 0.000 0.204 362 Q C 2.261 178.211 176.000 -0.083 0.000 0.984 362 Q CA 2.217 57.982 55.803 -0.063 0.000 0.846 362 Q CB -0.943 27.771 28.738 -0.041 0.000 0.902 362 Q HN 0.640 nan 8.270 nan 0.000 0.421 363 G N -0.546 108.205 108.800 -0.081 0.000 2.402 363 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 363 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 363 G C 1.439 176.264 174.900 -0.125 0.000 1.162 363 G CA 0.827 45.873 45.100 -0.089 0.000 0.777 363 G HN 0.481 nan 8.290 nan 0.000 0.539 364 A N 0.765 123.494 122.820 -0.153 0.000 1.883 364 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 364 A C 2.437 179.863 177.584 -0.263 0.000 1.186 364 A CA 1.375 53.290 52.037 -0.204 0.000 0.624 364 A CB -0.535 18.330 19.000 -0.224 0.000 0.822 364 A HN 0.348 nan 8.150 nan 0.000 0.444 365 L N -0.647 120.412 121.223 -0.272 0.000 2.042 365 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 365 L C 2.434 179.147 176.870 -0.261 0.000 1.076 365 L CA 2.035 56.661 54.840 -0.356 0.000 0.749 365 L CB -0.590 41.329 42.059 -0.233 0.000 0.893 365 L HN 0.601 nan 8.230 nan 0.000 0.432 366 D N -0.867 119.436 120.400 -0.163 0.000 2.097 366 D HA -0.188 4.451 4.640 -0.000 0.000 0.195 366 D C 2.222 178.454 176.300 -0.112 0.000 0.989 366 D CA 1.520 55.454 54.000 -0.110 0.000 0.827 366 D CB 0.150 40.902 40.800 -0.080 0.000 0.966 366 D HN 0.070 nan 8.370 nan 0.000 0.456 367 S N -0.787 114.834 115.700 -0.131 0.000 2.368 367 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 367 S C 1.975 176.499 174.600 -0.126 0.000 1.030 367 S CA 0.682 58.813 58.200 -0.116 0.000 0.999 367 S CB -0.269 62.857 63.200 -0.124 0.000 0.844 367 S HN 0.299 nan 8.310 nan 0.000 0.459 368 L N 0.625 121.724 121.223 -0.207 0.000 2.093 368 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 368 L C 2.052 178.874 176.870 -0.080 0.000 1.085 368 L CA 0.920 55.632 54.840 -0.214 0.000 0.755 368 L CB -0.390 41.332 42.059 -0.562 0.000 0.904 368 L HN 0.287 nan 8.230 nan 0.000 0.435 369 L N -1.280 119.892 121.223 -0.085 0.000 2.162 369 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 369 L C 1.098 177.971 176.870 0.005 0.000 1.086 369 L CA 0.358 55.208 54.840 0.018 0.000 0.778 369 L CB -0.258 41.811 42.059 0.017 0.000 0.928 369 L HN 0.292 nan 8.230 nan 0.000 0.446 370 N N 0.000 118.685 118.700 -0.024 0.000 0.000 370 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 370 N CA 0.000 53.038 53.050 -0.019 0.000 0.000 370 N CB 0.000 38.470 38.487 -0.028 0.000 0.000 370 N HN 0.000 nan 8.380 nan 0.000 0.000