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 1c8o_1_B DATA FIRST_RESID 310 DATA SEQUENCE NEFSADHPFI YVIRHVDGKI LFVGRYSSPT TN 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 310 N HA 0.000 nan 4.740 nan 0.000 0.220 310 N C 0.000 175.536 175.510 0.044 0.000 1.280 310 N CA 0.000 53.070 53.050 0.034 0.000 0.885 310 N CB 0.000 38.501 38.487 0.024 0.000 1.341 311 E N 0.667 120.900 120.200 0.055 0.000 2.274 311 E HA 0.348 4.698 4.350 -0.000 0.000 0.269 311 E C -1.798 174.861 176.600 0.098 0.000 0.891 311 E CA -0.716 55.725 56.400 0.068 0.000 0.784 311 E CB 1.313 31.034 29.700 0.035 0.000 1.225 311 E HN 0.124 nan 8.360 nan 0.000 0.412 312 F N 4.013 123.946 119.950 -0.029 0.000 2.303 312 F HA 0.398 4.925 4.527 -0.000 0.000 0.368 312 F C -0.969 174.796 175.800 -0.058 0.000 1.105 312 F CA -0.394 57.580 58.000 -0.044 0.000 1.153 312 F CB 0.993 39.953 39.000 -0.066 0.000 1.362 312 F HN 0.226 nan 8.300 nan 0.000 0.511 313 S N 5.117 120.743 115.700 -0.124 0.000 2.461 313 S HA 0.532 5.002 4.470 -0.000 0.000 0.322 313 S C 0.375 174.886 174.600 -0.148 0.000 1.063 313 S CA -0.549 57.615 58.200 -0.059 0.000 1.120 313 S CB 1.177 64.369 63.200 -0.014 0.000 0.968 313 S HN 0.737 nan 8.310 nan 0.000 0.467 314 A N 3.054 125.791 122.820 -0.137 0.000 3.135 314 A HA 0.213 4.533 4.320 -0.000 0.000 0.253 314 A C 0.715 178.313 177.584 0.023 0.000 1.638 314 A CA -0.568 51.329 52.037 -0.234 0.000 1.295 314 A CB -0.580 18.102 19.000 -0.530 0.000 1.106 314 A HN 0.728 nan 8.150 nan 0.000 0.648 315 D N 0.292 120.780 120.400 0.147 0.000 2.722 315 D HA 0.095 4.735 4.640 -0.000 0.000 0.239 315 D C 0.148 176.664 176.300 0.361 0.000 1.249 315 D CA -0.107 54.029 54.000 0.227 0.000 0.830 315 D CB -0.375 40.516 40.800 0.151 0.000 1.025 315 D HN 0.626 nan 8.370 nan 0.000 0.486 316 H N -3.598 115.591 119.070 0.199 0.000 2.987 316 H HA 0.398 4.954 4.556 0.000 0.000 0.316 316 H C -3.238 172.257 175.328 0.278 0.000 1.380 316 H CA -1.620 54.533 56.048 0.176 0.000 1.160 316 H CB -0.441 29.373 29.762 0.087 0.000 1.865 316 H HN -0.295 nan 8.280 nan 0.000 0.521 317 P HA -0.024 nan 4.420 nan 0.000 0.262 317 P C -0.771 176.584 177.300 0.092 0.000 1.151 317 P CA 1.017 64.153 63.100 0.059 0.000 0.757 317 P CB -0.165 31.570 31.700 0.058 0.000 0.754 318 F N 1.400 121.386 119.950 0.059 0.000 2.713 318 F HA 0.646 5.173 4.527 -0.000 0.000 0.311 318 F C -1.714 174.193 175.800 0.179 0.000 1.141 318 F CA -1.448 56.584 58.000 0.053 0.000 0.939 318 F CB 0.831 39.825 39.000 -0.009 0.000 1.325 318 F HN -0.044 nan 8.300 nan 0.000 0.453 319 I N 2.693 123.554 120.570 0.486 0.000 2.412 319 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 319 I C -0.869 175.591 176.117 0.573 0.000 0.987 319 I CA -0.960 60.575 61.300 0.391 0.000 1.180 319 I CB 1.227 39.352 38.000 0.209 0.000 1.340 319 I HN 0.879 nan 8.210 nan 0.000 0.455 320 Y N 3.556 124.022 120.300 0.277 0.000 2.499 320 Y HA 0.875 5.425 4.550 -0.000 0.000 0.347 320 Y C -1.060 174.935 175.900 0.158 0.000 0.987 320 Y CA -1.209 57.037 58.100 0.243 0.000 1.044 320 Y CB 1.691 40.334 38.460 0.305 0.000 1.245 320 Y HN 0.151 nan 8.280 nan 0.000 0.461 321 V N 4.715 124.726 119.914 0.161 0.000 2.668 321 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 321 V C -0.374 175.796 176.094 0.127 0.000 1.071 321 V CA -0.816 61.526 62.300 0.070 0.000 0.894 321 V CB 1.796 33.654 31.823 0.057 0.000 1.008 321 V HN 0.773 nan 8.190 nan 0.000 0.425 322 I N 5.790 126.459 120.570 0.165 0.000 2.488 322 I HA 0.737 4.907 4.170 -0.000 0.000 0.299 322 I C 0.243 176.451 176.117 0.152 0.000 0.984 322 I CA -0.407 61.014 61.300 0.203 0.000 1.250 322 I CB 1.424 39.626 38.000 0.337 0.000 1.389 322 I HN 0.780 nan 8.210 nan 0.000 0.488 323 R N 3.616 124.191 120.500 0.125 0.000 2.728 323 R HA 0.358 4.698 4.340 -0.000 0.000 0.274 323 R C -1.405 174.975 176.300 0.132 0.000 1.030 323 R CA -0.946 55.213 56.100 0.098 0.000 0.876 323 R CB 1.325 31.664 30.300 0.064 0.000 1.259 323 R HN 0.633 nan 8.270 nan 0.000 0.468 324 H N 1.566 120.641 119.070 0.009 0.000 2.646 324 H HA 0.128 4.684 4.556 -0.000 0.000 0.325 324 H C 1.599 176.930 175.328 0.005 0.000 1.075 324 H CA -0.028 56.023 56.048 0.006 0.000 1.421 324 H CB 1.441 31.199 29.762 -0.005 0.000 1.461 324 H HN 0.607 nan 8.280 nan 0.000 0.525 325 V N 1.691 121.508 119.914 -0.162 0.000 2.277 325 V HA -0.406 3.714 4.120 -0.000 0.000 0.255 325 V C 1.175 177.143 176.094 -0.211 0.000 1.059 325 V CA 2.659 64.838 62.300 -0.201 0.000 1.096 325 V CB -1.525 30.150 31.823 -0.246 0.000 0.741 325 V HN 0.934 nan 8.190 nan 0.000 0.476 326 D N 0.850 121.044 120.400 -0.343 0.000 2.593 326 D HA 0.596 5.236 4.640 -0.000 0.000 0.241 326 D C 0.601 176.812 176.300 -0.148 0.000 1.257 326 D CA 0.606 54.492 54.000 -0.189 0.000 0.828 326 D CB 0.207 40.918 40.800 -0.149 0.000 1.049 326 D HN 1.082 nan 8.370 nan 0.000 0.490 327 G N -0.877 107.844 108.800 -0.133 0.000 2.857 327 G HA2 0.626 4.586 3.960 -0.000 0.000 0.217 327 G HA3 0.626 4.586 3.960 -0.000 0.000 0.217 327 G C 0.689 175.638 174.900 0.081 0.000 1.357 327 G CA 0.360 45.519 45.100 0.098 0.000 1.033 327 G HN 0.730 nan 8.290 nan 0.000 0.571 328 K N -0.823 119.632 120.400 0.092 0.000 2.230 328 K HA 0.485 4.805 4.320 -0.000 0.000 0.253 328 K C -0.161 176.449 176.600 0.017 0.000 1.008 328 K CA -0.342 55.962 56.287 0.029 0.000 0.910 328 K CB 0.084 32.583 32.500 -0.003 0.000 0.994 328 K HN 0.339 nan 8.250 nan 0.000 0.495 329 I N 1.997 122.558 120.570 -0.014 0.000 2.379 329 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 329 I C 1.153 177.211 176.117 -0.098 0.000 1.063 329 I CA -0.311 60.974 61.300 -0.024 0.000 1.351 329 I CB 1.018 39.005 38.000 -0.022 0.000 1.410 329 I HN 0.592 nan 8.210 nan 0.000 0.505 330 L N 6.696 127.849 121.223 -0.116 0.000 2.131 330 L HA 0.192 4.532 4.340 -0.000 0.000 0.206 330 L C 0.120 176.542 176.870 -0.746 0.000 1.087 330 L CA 1.410 56.019 54.840 -0.384 0.000 0.767 330 L CB -0.572 41.341 42.059 -0.243 0.000 0.917 330 L HN 0.379 nan 8.230 nan 0.000 0.441 331 F N -3.051 116.887 119.950 -0.021 0.000 2.754 331 F HA 0.630 5.157 4.527 -0.000 0.000 0.320 331 F C -0.623 175.115 175.800 -0.105 0.000 1.156 331 F CA -1.227 56.740 58.000 -0.055 0.000 0.950 331 F CB 1.795 40.768 39.000 -0.045 0.000 1.388 331 F HN -0.516 nan 8.300 nan 0.000 0.485 332 V N 0.761 120.701 119.914 0.043 0.000 2.859 332 V HA 0.715 4.835 4.120 -0.000 0.000 0.276 332 V C -1.230 174.714 176.094 -0.250 0.000 1.496 332 V CA 0.289 62.506 62.300 -0.139 0.000 0.929 332 V CB 1.100 32.889 31.823 -0.057 0.000 1.147 332 V HN 1.235 nan 8.190 nan 0.000 0.449 333 G N 5.053 113.513 108.800 -0.567 0.000 2.866 333 G HA2 0.798 4.758 3.960 -0.000 0.000 0.289 333 G HA3 0.798 4.758 3.960 -0.000 0.000 0.289 333 G C -1.591 173.201 174.900 -0.180 0.000 1.396 333 G CA -0.964 43.885 45.100 -0.418 0.000 0.848 333 G HN 0.882 nan 8.290 nan 0.000 0.515 334 R N -0.610 119.925 120.500 0.059 0.000 2.575 334 R HA 0.388 4.728 4.340 -0.000 0.000 0.293 334 R C -1.960 174.382 176.300 0.069 0.000 0.983 334 R CA -0.758 55.395 56.100 0.087 0.000 0.887 334 R CB 1.880 32.185 30.300 0.008 0.000 1.184 334 R HN 0.539 nan 8.270 nan 0.000 0.445 335 Y N 3.218 123.314 120.300 -0.341 0.000 2.595 335 Y HA 0.223 4.773 4.550 -0.000 0.000 0.336 335 Y C 0.026 175.694 175.900 -0.387 0.000 0.996 335 Y CA 0.300 58.079 58.100 -0.535 0.000 1.260 335 Y CB 1.350 39.015 38.460 -1.324 0.000 1.108 335 Y HN 0.628 nan 8.280 nan 0.000 0.509 336 S N 2.589 117.991 115.700 -0.496 0.000 2.460 336 S HA 0.311 4.781 4.470 -0.000 0.000 0.226 336 S C 0.657 175.020 174.600 -0.393 0.000 1.057 336 S CA 0.716 58.718 58.200 -0.330 0.000 0.948 336 S CB 0.042 63.128 63.200 -0.189 0.000 0.822 336 S HN 0.728 nan 8.310 nan 0.000 0.512 337 S N 0.803 116.179 115.700 -0.539 0.000 2.569 337 S HA 0.669 5.139 4.470 -0.000 0.000 0.280 337 S C -2.413 171.882 174.600 -0.508 0.000 1.111 337 S CA -1.523 56.442 58.200 -0.393 0.000 0.887 337 S CB 0.674 63.750 63.200 -0.207 0.000 1.095 337 S HN -0.175 nan 8.310 nan 0.000 0.476 338 P HA -0.031 nan 4.420 nan 0.000 0.219 338 P C 0.407 177.689 177.300 -0.030 0.000 1.146 338 P CA 1.888 64.965 63.100 -0.038 0.000 0.808 338 P CB -0.368 31.364 31.700 0.054 0.000 0.779 339 T N -4.310 110.201 114.554 -0.071 0.000 2.773 339 T HA -0.256 4.094 4.350 -0.000 0.000 0.474 339 T C 0.355 175.053 174.700 -0.003 0.000 0.782 339 T CA 0.532 62.608 62.100 -0.040 0.000 2.454 339 T CB -2.662 66.176 68.868 -0.050 0.000 1.629 339 T HN 0.501 nan 8.240 nan 0.000 0.500 340 T N 3.363 117.919 114.554 0.003 0.000 2.833 340 T HA 0.251 4.601 4.350 -0.000 0.000 0.254 340 T C 0.744 175.450 174.700 0.009 0.000 0.972 340 T CA -0.004 62.104 62.100 0.013 0.000 1.246 340 T CB -0.030 68.844 68.868 0.011 0.000 0.949 340 T HN 0.755 nan 8.240 nan 0.000 0.567 341 N N 0.000 118.708 118.700 0.013 0.000 0.000 341 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 341 N CA 0.000 53.056 53.050 0.010 0.000 0.000 341 N CB 0.000 38.495 38.487 0.013 0.000 0.000 341 N HN 0.000 nan 8.380 nan 0.000 0.000