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 2xjz_1_M DATA FIRST_RESID 336 DATA SEQUENCE DVMVVGEPTL MGGEFGDEDE RLITRL 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 336 D HA 0.000 nan 4.640 nan 0.000 0.175 336 D C 0.000 176.300 176.300 0.000 0.000 2.045 336 D CA 0.000 54.000 54.000 0.000 0.000 0.868 336 D CB 0.000 40.800 40.800 0.001 0.000 0.688 337 V N 0.740 120.654 119.914 -0.000 0.000 2.432 337 V HA 0.657 4.777 4.120 0.000 0.000 0.275 337 V C -0.339 175.755 176.094 -0.000 0.000 1.043 337 V CA 0.247 62.547 62.300 -0.000 0.000 0.925 337 V CB 1.070 32.893 31.823 -0.000 0.000 0.985 337 V HN 0.174 nan 8.190 nan 0.000 0.466 338 M N 5.404 125.004 119.600 -0.000 0.000 2.796 338 M HA 0.628 5.108 4.480 0.000 0.000 0.303 338 M C -1.075 175.225 176.300 -0.001 0.000 1.240 338 M CA -0.806 54.493 55.300 -0.001 0.000 0.831 338 M CB 2.455 35.054 32.600 -0.001 0.000 1.750 338 M HN 0.371 nan 8.290 nan 0.000 0.484 339 V N 1.560 121.473 119.914 -0.001 0.000 2.459 339 V HA 0.358 4.478 4.120 0.000 0.000 0.295 339 V C -0.458 175.636 176.094 -0.001 0.000 1.029 339 V CA -1.007 61.292 62.300 -0.001 0.000 0.874 339 V CB 1.610 33.431 31.823 -0.002 0.000 0.985 339 V HN 0.578 nan 8.190 nan 0.000 0.438 340 V N 4.619 124.532 119.914 -0.001 0.000 2.585 340 V HA 0.425 4.545 4.120 0.000 0.000 0.296 340 V C 1.053 177.146 176.094 -0.001 0.000 1.035 340 V CA 0.679 62.979 62.300 -0.000 0.000 1.084 340 V CB 0.668 32.491 31.823 0.001 0.000 0.953 340 V HN 1.018 nan 8.190 nan 0.000 0.483 341 G N 3.620 112.420 108.800 -0.001 0.000 2.753 341 G HA2 0.526 4.486 3.960 0.000 0.000 0.285 341 G HA3 0.526 4.486 3.960 0.000 0.000 0.285 341 G C -0.517 174.382 174.900 -0.001 0.000 1.344 341 G CA -0.714 44.385 45.100 -0.002 0.000 1.050 341 G HN 0.665 nan 8.290 nan 0.000 0.532 342 E N 0.890 121.089 120.200 -0.002 0.000 2.366 342 E HA 0.230 4.580 4.350 0.000 0.000 0.266 342 E C -1.605 174.995 176.600 0.001 0.000 1.051 342 E CA -1.020 55.380 56.400 -0.000 0.000 0.884 342 E CB 0.649 30.348 29.700 -0.001 0.000 1.006 342 E HN 0.290 nan 8.360 nan 0.000 0.417 343 P HA 0.036 nan 4.420 nan 0.000 0.272 343 P C -0.503 176.800 177.300 0.006 0.000 1.240 343 P CA -0.225 62.879 63.100 0.006 0.000 0.791 343 P CB 1.012 32.716 31.700 0.007 0.000 0.978 344 T N -0.526 114.034 114.554 0.010 0.000 2.864 344 T HA 0.510 4.860 4.350 0.000 0.000 0.299 344 T C -0.710 174.003 174.700 0.021 0.000 1.166 344 T CA -0.784 61.323 62.100 0.011 0.000 1.007 344 T CB 0.637 69.508 68.868 0.005 0.000 1.219 344 T HN 0.212 nan 8.240 nan 0.000 0.506 345 L N 3.946 125.185 121.223 0.026 0.000 2.371 345 L HA 0.326 4.666 4.340 0.000 0.000 0.272 345 L C 1.746 178.652 176.870 0.060 0.000 1.124 345 L CA -0.664 54.198 54.840 0.037 0.000 0.816 345 L CB 0.878 42.958 42.059 0.035 0.000 1.129 345 L HN 0.835 nan 8.230 nan 0.000 0.448 346 M N 2.912 122.553 119.600 0.067 0.000 2.163 346 M HA -0.135 4.345 4.480 0.000 0.000 0.258 346 M C 1.607 178.019 176.300 0.187 0.000 1.071 346 M CA 2.420 57.782 55.300 0.103 0.000 1.093 346 M CB -0.716 31.924 32.600 0.067 0.000 1.285 346 M HN 0.669 nan 8.290 nan 0.000 0.420 347 G N -1.529 107.362 108.800 0.151 0.000 3.124 347 G HA2 0.255 4.215 3.960 0.000 0.000 0.212 347 G HA3 0.255 4.215 3.960 0.000 0.000 0.212 347 G C 1.198 176.249 174.900 0.253 0.000 1.181 347 G CA 0.351 45.585 45.100 0.223 0.000 0.803 347 G HN 0.709 nan 8.290 nan 0.000 0.529 348 G N 1.338 110.239 108.800 0.168 0.000 2.421 348 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 348 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 348 G C 1.463 176.375 174.900 0.019 0.000 1.143 348 G CA 0.928 46.076 45.100 0.080 0.000 0.784 348 G HN 0.653 nan 8.290 nan 0.000 0.541 349 E N -0.579 119.575 120.200 -0.076 0.000 2.435 349 E HA 0.134 4.484 4.350 0.000 0.000 0.195 349 E C 1.570 177.958 176.600 -0.352 0.000 1.029 349 E CA 0.158 56.395 56.400 -0.271 0.000 0.865 349 E CB -0.247 29.204 29.700 -0.414 0.000 0.833 349 E HN 0.453 nan 8.360 nan 0.000 0.510 350 F N 1.321 121.271 119.950 -0.000 0.000 2.317 350 F HA 0.265 4.792 4.527 -0.000 0.000 0.290 350 F C 2.131 177.931 175.800 -0.000 0.000 1.075 350 F CA 0.533 58.533 58.000 -0.000 0.000 1.380 350 F CB -0.117 38.883 39.000 -0.000 0.000 1.093 350 F HN 0.103 nan 8.300 nan 0.000 0.524 351 G N -0.168 108.736 108.800 0.174 0.000 3.471 351 G HA2 0.007 3.967 3.960 0.000 0.000 0.254 351 G HA3 0.007 3.967 3.960 0.000 0.000 0.254 351 G C 0.485 175.417 174.900 0.053 0.000 1.199 351 G CA -0.052 45.106 45.100 0.097 0.000 1.683 351 G HN 0.095 nan 8.290 nan 0.000 0.625 352 D N 0.583 121.006 120.400 0.038 0.000 2.162 352 D HA -0.060 4.580 4.640 0.000 0.000 0.203 352 D C 2.202 178.511 176.300 0.015 0.000 0.967 352 D CA 0.648 54.656 54.000 0.013 0.000 0.840 352 D CB 0.221 41.015 40.800 -0.009 0.000 0.972 352 D HN 0.451 nan 8.370 nan 0.000 0.482 353 E N 0.640 120.854 120.200 0.022 0.000 2.110 353 E HA -0.138 4.212 4.350 0.000 0.000 0.193 353 E C 0.943 177.553 176.600 0.017 0.000 0.988 353 E CA 0.847 57.258 56.400 0.019 0.000 0.804 353 E CB 0.050 29.764 29.700 0.024 0.000 0.745 353 E HN 0.309 nan 8.360 nan 0.000 0.458 354 D N 0.633 121.046 120.400 0.022 0.000 2.355 354 D HA -0.021 4.619 4.640 0.000 0.000 0.218 354 D C 0.324 176.634 176.300 0.016 0.000 1.004 354 D CA 0.307 54.318 54.000 0.019 0.000 0.880 354 D CB -0.023 40.791 40.800 0.022 0.000 0.911 354 D HN 0.175 nan 8.370 nan 0.000 0.528 355 E N 1.319 121.528 120.200 0.015 0.000 2.316 355 E HA 0.109 4.459 4.350 0.000 0.000 0.275 355 E C -0.136 176.468 176.600 0.008 0.000 1.029 355 E CA -0.229 56.177 56.400 0.011 0.000 0.871 355 E CB 0.663 30.369 29.700 0.009 0.000 1.022 355 E HN -0.189 nan 8.360 nan 0.000 0.418 356 R N 3.731 124.235 120.500 0.006 0.000 2.621 356 R HA 0.410 4.750 4.340 0.000 0.000 0.292 356 R C -0.793 175.509 176.300 0.004 0.000 0.969 356 R CA -0.874 55.228 56.100 0.005 0.000 0.887 356 R CB 1.088 31.391 30.300 0.005 0.000 1.180 356 R HN 0.520 nan 8.270 nan 0.000 0.450 357 L N 3.866 125.090 121.223 0.002 0.000 2.292 357 L HA 0.496 4.836 4.340 0.000 0.000 0.284 357 L C 0.302 177.173 176.870 0.002 0.000 1.065 357 L CA -0.492 54.349 54.840 0.002 0.000 0.806 357 L CB 0.889 42.949 42.059 0.000 0.000 1.175 357 L HN 0.394 nan 8.230 nan 0.000 0.431 358 I N 2.502 123.073 120.570 0.002 0.000 2.312 358 I HA 0.186 4.356 4.170 0.000 0.000 0.291 358 I C 0.114 176.232 176.117 0.001 0.000 1.031 358 I CA -0.212 61.089 61.300 0.002 0.000 1.293 358 I CB 1.044 39.045 38.000 0.002 0.000 1.403 358 I HN 0.576 nan 8.210 nan 0.000 0.484 359 T N 4.293 118.847 114.554 0.001 0.000 2.744 359 T HA 0.351 4.701 4.350 0.000 0.000 0.291 359 T C -0.012 174.688 174.700 0.001 0.000 0.957 359 T CA -0.840 61.261 62.100 0.000 0.000 1.002 359 T CB 1.091 69.959 68.868 0.000 0.000 0.919 359 T HN 0.504 nan 8.240 nan 0.000 0.468 360 R N 3.857 124.357 120.500 0.000 0.000 2.205 360 R HA 0.588 4.928 4.340 0.000 0.000 0.342 360 R C -1.002 175.298 176.300 0.000 0.000 1.058 360 R CA -0.342 55.758 56.100 0.000 0.000 0.904 360 R CB -0.004 30.297 30.300 0.000 0.000 1.089 360 R HN 0.698 nan 8.270 nan 0.000 0.471 361 L N 0.000 121.223 121.223 0.000 0.000 2.949 361 L HA 0.000 4.340 4.340 0.000 0.000 0.249 361 L CA 0.000 54.840 54.840 0.000 0.000 0.813 361 L CB 0.000 42.059 42.059 0.000 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502