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 2d26_1_B DATA FIRST_RESID 362 DATA SEQUENCE PEVKFNKPFV FLIIEQNTKA PLFMGRVVNP 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 362 P HA 0.000 nan 4.420 nan 0.000 0.216 362 P C 0.000 177.302 177.300 0.004 0.000 1.155 362 P CA 0.000 63.101 63.100 0.002 0.000 0.800 362 P CB 0.000 31.704 31.700 0.006 0.000 0.726 363 E N 2.268 122.467 120.200 -0.002 0.000 1.996 363 E HA 0.486 4.836 4.350 0.000 0.000 0.280 363 E C -1.005 175.590 176.600 -0.008 0.000 1.092 363 E CA -0.121 56.278 56.400 -0.001 0.000 0.862 363 E CB 1.110 30.807 29.700 -0.005 0.000 1.066 363 E HN 0.509 nan 8.360 nan 0.000 0.396 364 V N 1.412 121.329 119.914 0.006 0.000 2.540 364 V HA 0.788 4.908 4.120 0.000 0.000 0.302 364 V C -0.141 175.975 176.094 0.036 0.000 1.035 364 V CA -0.284 62.013 62.300 -0.005 0.000 0.873 364 V CB 1.544 33.378 31.823 0.018 0.000 0.992 364 V HN 0.615 nan 8.190 nan 0.000 0.428 365 K N 3.699 124.088 120.400 -0.019 0.000 2.502 365 K HA 0.854 5.174 4.320 0.000 0.000 0.257 365 K C -1.417 175.164 176.600 -0.032 0.000 0.938 365 K CA -0.530 55.792 56.287 0.058 0.000 0.819 365 K CB 1.757 34.270 32.500 0.022 0.000 1.333 365 K HN 0.830 nan 8.250 nan 0.000 0.434 366 F N 2.653 122.513 119.950 -0.151 0.000 2.344 366 F HA 0.278 4.805 4.527 0.000 0.000 0.344 366 F C 0.835 176.565 175.800 -0.115 0.000 1.140 366 F CA -0.906 56.948 58.000 -0.244 0.000 1.256 366 F CB 0.781 39.504 39.000 -0.461 0.000 1.573 366 F HN 0.745 nan 8.300 nan 0.000 0.547 367 N N 1.973 120.700 118.700 0.046 0.000 2.660 367 N HA 0.338 5.078 4.740 0.000 0.000 0.316 367 N C -0.721 174.836 175.510 0.077 0.000 1.774 367 N CA -0.609 52.485 53.050 0.074 0.000 0.946 367 N CB 0.645 39.159 38.487 0.045 0.000 1.322 367 N HN 0.512 nan 8.380 nan 0.000 0.492 368 K N -1.561 118.917 120.400 0.130 0.000 2.770 368 K HA 0.436 4.756 4.320 0.000 0.000 0.289 368 K C -3.461 173.297 176.600 0.264 0.000 1.051 368 K CA -1.460 54.910 56.287 0.138 0.000 0.814 368 K CB 0.107 32.648 32.500 0.069 0.000 1.512 368 K HN -0.198 nan 8.250 nan 0.000 0.368 369 P HA 0.253 nan 4.420 nan 0.000 0.271 369 P C -1.185 176.316 177.300 0.334 0.000 1.218 369 P CA -0.026 63.205 63.100 0.218 0.000 0.780 369 P CB 0.090 31.850 31.700 0.099 0.000 0.901 370 F N -0.693 119.309 119.950 0.087 0.000 3.122 370 F HA 0.721 5.248 4.527 0.000 0.000 0.325 370 F C -1.991 173.849 175.800 0.067 0.000 1.162 370 F CA -1.447 56.602 58.000 0.082 0.000 0.876 370 F CB 0.470 39.552 39.000 0.137 0.000 1.429 370 F HN 0.250 nan 8.300 nan 0.000 0.484 371 V N 1.576 121.475 119.914 -0.024 0.000 2.487 371 V HA 0.732 4.852 4.120 0.000 0.000 0.298 371 V C -0.983 175.090 176.094 -0.035 0.000 1.028 371 V CA -1.280 60.849 62.300 -0.284 0.000 0.860 371 V CB 1.212 32.928 31.823 -0.178 0.000 0.991 371 V HN 0.963 nan 8.190 nan 0.000 0.427 372 F N 3.507 123.438 119.950 -0.032 0.000 2.535 372 F HA 0.978 5.505 4.527 0.000 0.000 0.367 372 F C -0.581 175.261 175.800 0.071 0.000 1.096 372 F CA -2.247 55.825 58.000 0.120 0.000 1.088 372 F CB 1.650 40.700 39.000 0.084 0.000 1.387 372 F HN 0.566 nan 8.300 nan 0.000 0.494 373 L N 1.224 122.685 121.223 0.397 0.000 3.679 373 L HA 0.497 4.837 4.340 0.000 0.000 0.250 373 L C -0.885 176.126 176.870 0.236 0.000 0.994 373 L CA -0.248 54.742 54.840 0.251 0.000 1.310 373 L CB 0.356 42.480 42.059 0.108 0.000 1.929 373 L HN 1.043 nan 8.230 nan 0.000 0.672 374 I N 3.437 124.166 120.570 0.264 0.000 2.696 374 I HA 0.733 4.903 4.170 0.000 0.000 0.284 374 I C 0.171 176.385 176.117 0.161 0.000 1.129 374 I CA 0.338 61.753 61.300 0.191 0.000 1.410 374 I CB 0.724 38.849 38.000 0.208 0.000 1.399 374 I HN 0.599 nan 8.210 nan 0.000 0.579 375 I N 2.745 123.385 120.570 0.116 0.000 2.752 375 I HA 0.377 4.547 4.170 0.000 0.000 0.295 375 I C -0.475 175.683 176.117 0.069 0.000 1.219 375 I CA -0.815 60.537 61.300 0.088 0.000 1.030 375 I CB 1.997 40.039 38.000 0.069 0.000 1.259 375 I HN 0.749 nan 8.210 nan 0.000 0.423 376 E N 3.771 124.006 120.200 0.058 0.000 2.313 376 E HA 0.121 4.471 4.350 0.000 0.000 0.276 376 E C 0.054 176.675 176.600 0.035 0.000 1.031 376 E CA 0.054 56.481 56.400 0.045 0.000 0.857 376 E CB 1.667 31.390 29.700 0.037 0.000 1.040 376 E HN 0.488 nan 8.360 nan 0.000 0.408 377 Q N 3.395 123.213 119.800 0.030 0.000 2.033 377 Q HA -0.039 4.301 4.340 0.000 0.000 0.196 377 Q C 1.398 177.410 176.000 0.019 0.000 0.970 377 Q CA 1.265 57.083 55.803 0.024 0.000 0.828 377 Q CB -0.000 28.750 28.738 0.021 0.000 0.895 377 Q HN 0.537 nan 8.270 nan 0.000 0.440 378 N N 0.289 118.999 118.700 0.018 0.000 2.007 378 N HA -0.114 4.626 4.740 0.000 0.000 0.197 378 N C 0.513 176.031 175.510 0.013 0.000 1.050 378 N CA 1.836 54.895 53.050 0.014 0.000 0.856 378 N CB -1.011 37.484 38.487 0.013 0.000 1.050 378 N HN 0.392 nan 8.380 nan 0.000 0.423 379 T N -1.651 112.912 114.554 0.014 0.000 2.762 379 T HA 0.506 4.856 4.350 0.000 0.000 0.303 379 T C 0.515 175.225 174.700 0.016 0.000 0.977 379 T CA -0.733 61.374 62.100 0.012 0.000 0.961 379 T CB 1.093 69.967 68.868 0.010 0.000 0.944 379 T HN 0.332 nan 8.240 nan 0.000 0.481 380 K N 2.282 122.692 120.400 0.016 0.000 3.386 380 K HA 0.518 4.838 4.320 0.000 0.000 0.290 380 K C 0.888 177.501 176.600 0.020 0.000 0.745 380 K CA 0.332 56.631 56.287 0.020 0.000 1.009 380 K CB -1.646 30.865 32.500 0.018 0.000 1.031 380 K HN 1.178 nan 8.250 nan 0.000 0.406 381 A N 2.265 125.097 122.820 0.020 0.000 2.483 381 A HA 0.438 4.758 4.320 0.000 0.000 0.238 381 A C -1.878 175.722 177.584 0.027 0.000 1.070 381 A CA -0.920 51.127 52.037 0.016 0.000 0.770 381 A CB 0.312 19.318 19.000 0.011 0.000 1.008 381 A HN 0.415 nan 8.150 nan 0.000 0.497 382 P HA 0.175 nan 4.420 nan 0.000 0.207 382 P C 0.767 178.075 177.300 0.013 0.000 1.873 382 P CA -0.447 62.671 63.100 0.029 0.000 1.100 382 P CB 0.513 32.220 31.700 0.012 0.000 1.831 383 L N 1.137 122.391 121.223 0.051 0.000 1.951 383 L HA -0.104 4.236 4.340 0.000 0.000 0.222 383 L C 1.241 178.022 176.870 -0.149 0.000 1.078 383 L CA 2.240 57.084 54.840 0.007 0.000 0.778 383 L CB -1.326 40.878 42.059 0.242 0.000 0.893 383 L HN 0.177 nan 8.230 nan 0.000 0.436 384 F N -2.642 117.347 119.950 0.065 0.000 2.679 384 F HA 0.586 5.113 4.527 0.000 0.000 0.341 384 F C 0.140 176.009 175.800 0.114 0.000 1.095 384 F CA -0.912 57.144 58.000 0.092 0.000 1.004 384 F CB 1.679 40.748 39.000 0.115 0.000 1.388 384 F HN -0.065 nan 8.300 nan 0.000 0.505 385 M N 0.837 120.648 119.600 0.352 0.000 2.447 385 M HA 0.609 5.089 4.480 0.000 0.000 0.292 385 M C -1.573 174.692 176.300 -0.058 0.000 1.083 385 M CA 0.003 55.369 55.300 0.111 0.000 0.907 385 M CB 1.832 34.439 32.600 0.013 0.000 1.829 385 M HN 0.834 nan 8.290 nan 0.000 0.518 386 G N 1.147 109.575 108.800 -0.619 0.000 2.387 386 G HA2 0.789 4.749 3.960 0.000 0.000 0.294 386 G HA3 0.789 4.749 3.960 0.000 0.000 0.294 386 G C -2.328 171.674 174.900 -1.497 0.000 1.509 386 G CA -0.242 44.445 45.100 -0.689 0.000 0.806 386 G HN 1.132 nan 8.290 nan 0.000 0.546 387 R N -0.462 119.683 120.500 -0.593 0.000 2.502 387 R HA 0.834 5.174 4.340 0.000 0.000 0.300 387 R C -0.973 175.226 176.300 -0.168 0.000 0.984 387 R CA -0.557 55.250 56.100 -0.487 0.000 0.882 387 R CB 1.665 31.775 30.300 -0.316 0.000 1.180 387 R HN 1.263 nan 8.270 nan 0.000 0.444 388 V N 3.791 123.581 119.914 -0.206 0.000 2.432 388 V HA 0.258 4.378 4.120 0.000 0.000 0.271 388 V C 0.693 176.780 176.094 -0.012 0.000 1.046 388 V CA 0.196 62.466 62.300 -0.051 0.000 0.945 388 V CB 1.352 33.166 31.823 -0.016 0.000 0.992 388 V HN 0.782 nan 8.190 nan 0.000 0.471 389 V N 4.543 124.475 119.914 0.030 0.000 2.784 389 V HA 0.248 4.368 4.120 0.000 0.000 0.231 389 V C 1.145 177.281 176.094 0.071 0.000 1.128 389 V CA 1.187 63.519 62.300 0.052 0.000 1.178 389 V CB -0.105 31.733 31.823 0.026 0.000 0.943 389 V HN 0.850 nan 8.190 nan 0.000 0.500 390 N N 1.774 120.506 118.700 0.052 0.000 2.746 390 N HA 0.562 5.302 4.740 0.000 0.000 0.250 390 N C -1.563 173.974 175.510 0.045 0.000 1.146 390 N CA -1.010 52.070 53.050 0.050 0.000 0.828 390 N CB -0.141 38.368 38.487 0.037 0.000 1.158 390 N HN 0.445 nan 8.380 nan 0.000 0.519 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 63.126 63.100 0.044 0.000 0.800 391 P CB 0.000 31.731 31.700 0.052 0.000 0.726