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 2wqj_1_F DATA FIRST_RESID 352 DATA SEQUENCE EDTYYLQVRG RENFEILMKL KESLELMEL 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 352 E HA 0.000 nan 4.350 nan 0.000 0.291 352 E C 0.000 176.521 176.600 -0.132 0.000 1.382 352 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 352 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 353 D N -0.012 120.316 120.400 -0.120 0.000 2.696 353 D HA 0.098 4.738 4.640 0.000 0.000 0.269 353 D C -0.320 175.881 176.300 -0.165 0.000 1.319 353 D CA -0.173 53.768 54.000 -0.099 0.000 0.826 353 D CB 0.460 41.287 40.800 0.045 0.000 1.086 353 D HN -0.124 nan 8.370 nan 0.000 0.481 354 T N 0.681 115.027 114.554 -0.348 0.000 2.794 354 T HA 0.439 4.789 4.350 0.000 0.000 0.280 354 T C -0.951 173.403 174.700 -0.576 0.000 0.987 354 T CA -0.208 61.701 62.100 -0.318 0.000 0.993 354 T CB 0.957 69.700 68.868 -0.210 0.000 0.939 354 T HN 0.000 nan 8.240 nan 0.000 0.449 355 Y N 0.884 121.016 120.300 -0.279 0.000 2.536 355 Y HA 0.580 5.130 4.550 0.000 0.000 0.347 355 Y C -0.850 174.796 175.900 -0.422 0.000 1.000 355 Y CA -1.309 56.673 58.100 -0.197 0.000 1.051 355 Y CB 1.609 40.019 38.460 -0.083 0.000 1.259 355 Y HN 0.569 nan 8.280 nan 0.000 0.468 356 Y N 2.205 122.605 120.300 0.168 0.000 2.326 356 Y HA 0.471 5.021 4.550 0.000 0.000 0.329 356 Y C -0.973 174.988 175.900 0.102 0.000 0.973 356 Y CA -0.861 57.303 58.100 0.108 0.000 1.162 356 Y CB 1.650 40.147 38.460 0.061 0.000 1.147 356 Y HN 0.410 nan 8.280 nan 0.000 0.456 357 L N 5.941 127.284 121.223 0.200 0.000 2.272 357 L HA 0.393 4.733 4.340 0.000 0.000 0.289 357 L C -0.251 176.704 176.870 0.142 0.000 1.032 357 L CA -0.675 54.252 54.840 0.144 0.000 0.810 357 L CB 0.787 42.905 42.059 0.099 0.000 1.205 357 L HN 0.596 nan 8.230 nan 0.000 0.422 358 Q N 4.965 124.831 119.800 0.109 0.000 2.314 358 Q HA 0.371 4.711 4.340 0.000 0.000 0.258 358 Q C -1.477 174.567 176.000 0.075 0.000 0.954 358 Q CA -0.349 55.500 55.803 0.077 0.000 0.890 358 Q CB 1.452 30.220 28.738 0.050 0.000 1.210 358 Q HN 0.464 nan 8.270 nan 0.000 0.410 359 V N 3.627 123.583 119.914 0.070 0.000 2.569 359 V HA 0.410 4.530 4.120 0.000 0.000 0.301 359 V C -0.074 176.050 176.094 0.050 0.000 1.044 359 V CA -0.839 61.512 62.300 0.085 0.000 0.874 359 V CB 1.646 33.572 31.823 0.172 0.000 1.002 359 V HN 0.865 nan 8.190 nan 0.000 0.424 360 R N 3.318 123.843 120.500 0.042 0.000 2.340 360 R HA 0.619 4.959 4.340 0.000 0.000 0.300 360 R C 0.300 176.624 176.300 0.040 0.000 1.069 360 R CA 0.897 57.012 56.100 0.025 0.000 0.984 360 R CB 0.972 31.284 30.300 0.019 0.000 1.003 360 R HN 1.334 nan 8.270 nan 0.000 0.459 361 G N 3.047 111.865 108.800 0.030 0.000 2.895 361 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 361 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 361 G C 0.080 175.034 174.900 0.090 0.000 1.108 361 G CA -0.071 45.057 45.100 0.046 0.000 0.761 361 G HN 0.804 nan 8.290 nan 0.000 0.611 362 R N 0.712 121.263 120.500 0.085 0.000 2.096 362 R HA -0.079 4.261 4.340 0.000 0.000 0.235 362 R C 2.347 178.747 176.300 0.167 0.000 1.127 362 R CA 1.988 58.179 56.100 0.151 0.000 0.968 362 R CB -0.191 30.172 30.300 0.106 0.000 0.861 362 R HN 0.782 nan 8.270 nan 0.000 0.440 363 E N 0.434 120.693 120.200 0.098 0.000 2.038 363 E HA -0.242 4.108 4.350 0.000 0.000 0.195 363 E C 1.388 178.030 176.600 0.070 0.000 1.000 363 E CA 1.853 58.295 56.400 0.069 0.000 0.803 363 E CB -0.180 29.546 29.700 0.044 0.000 0.750 363 E HN 0.508 nan 8.360 nan 0.000 0.448 364 N N -0.683 118.068 118.700 0.085 0.000 2.188 364 N HA -0.141 4.599 4.740 0.000 0.000 0.184 364 N C 1.745 177.321 175.510 0.110 0.000 1.018 364 N CA 0.818 53.915 53.050 0.077 0.000 0.858 364 N CB -0.225 38.306 38.487 0.074 0.000 0.989 364 N HN 0.157 nan 8.380 nan 0.000 0.426 365 F N 2.643 122.600 119.950 0.012 0.000 2.095 365 F HA -0.149 4.378 4.527 0.000 0.000 0.298 365 F C 2.214 178.021 175.800 0.013 0.000 1.104 365 F CA 1.410 59.419 58.000 0.015 0.000 1.232 365 F CB -0.134 38.876 39.000 0.018 0.000 0.987 365 F HN -0.034 nan 8.300 nan 0.000 0.475 366 E N 0.601 120.707 120.200 -0.156 0.000 2.072 366 E HA -0.173 4.177 4.350 0.000 0.000 0.191 366 E C 2.517 179.003 176.600 -0.190 0.000 0.985 366 E CA 1.553 57.800 56.400 -0.254 0.000 0.801 366 E CB -0.518 29.138 29.700 -0.074 0.000 0.750 366 E HN 0.508 nan 8.360 nan 0.000 0.452 367 I N 1.003 121.515 120.570 -0.097 0.000 2.179 367 I HA -0.277 3.893 4.170 0.000 0.000 0.242 367 I C 2.488 178.553 176.117 -0.087 0.000 1.088 367 I CA 0.982 62.241 61.300 -0.069 0.000 1.357 367 I CB -0.251 37.733 38.000 -0.028 0.000 1.051 367 I HN 0.034 nan 8.210 nan 0.000 0.409 368 L N -0.529 120.640 121.223 -0.090 0.000 2.201 368 L HA -0.214 4.126 4.340 0.000 0.000 0.212 368 L C 2.572 179.367 176.870 -0.124 0.000 1.105 368 L CA 1.106 55.901 54.840 -0.075 0.000 0.775 368 L CB -0.313 41.734 42.059 -0.018 0.000 0.913 368 L HN 0.314 nan 8.230 nan 0.000 0.440 369 M N -0.570 118.886 119.600 -0.240 0.000 2.132 369 M HA -0.181 4.299 4.480 0.000 0.000 0.263 369 M C 2.262 178.474 176.300 -0.146 0.000 1.065 369 M CA 1.597 56.748 55.300 -0.248 0.000 1.122 369 M CB 0.020 32.360 32.600 -0.433 0.000 1.365 369 M HN -0.023 nan 8.290 nan 0.000 0.411 370 K N 0.405 120.727 120.400 -0.130 0.000 2.026 370 K HA -0.107 4.213 4.320 0.000 0.000 0.208 370 K C 1.924 178.487 176.600 -0.062 0.000 1.048 370 K CA 1.483 57.720 56.287 -0.083 0.000 0.929 370 K CB -0.970 31.489 32.500 -0.069 0.000 0.713 370 K HN 0.431 nan 8.250 nan 0.000 0.439 371 L N 1.198 122.385 121.223 -0.059 0.000 2.093 371 L HA -0.125 4.215 4.340 0.000 0.000 0.208 371 L C 2.757 179.603 176.870 -0.041 0.000 1.085 371 L CA 1.161 55.975 54.840 -0.043 0.000 0.755 371 L CB -0.460 41.578 42.059 -0.036 0.000 0.904 371 L HN 0.229 nan 8.230 nan 0.000 0.435 372 K N 0.883 121.254 120.400 -0.049 0.000 2.032 372 K HA -0.233 4.087 4.320 0.000 0.000 0.209 372 K C 1.883 178.461 176.600 -0.037 0.000 1.048 372 K CA 1.840 58.102 56.287 -0.041 0.000 0.927 372 K CB -0.006 32.467 32.500 -0.044 0.000 0.712 372 K HN 0.335 nan 8.250 nan 0.000 0.441 373 E N 0.122 120.296 120.200 -0.043 0.000 2.110 373 E HA -0.129 4.221 4.350 0.000 0.000 0.193 373 E C 2.064 178.647 176.600 -0.029 0.000 0.988 373 E CA 1.496 57.875 56.400 -0.035 0.000 0.804 373 E CB 0.056 29.733 29.700 -0.040 0.000 0.745 373 E HN 0.260 nan 8.360 nan 0.000 0.458 374 S N 0.892 116.574 115.700 -0.030 0.000 2.356 374 S HA -0.123 4.347 4.470 0.000 0.000 0.223 374 S C 1.986 176.573 174.600 -0.022 0.000 1.032 374 S CA 0.730 58.915 58.200 -0.025 0.000 1.005 374 S CB -0.215 62.970 63.200 -0.025 0.000 0.867 374 S HN 0.192 nan 8.310 nan 0.000 0.449 375 L N 1.189 122.398 121.223 -0.024 0.000 2.042 375 L HA -0.197 4.143 4.340 0.000 0.000 0.210 375 L C 2.597 179.456 176.870 -0.019 0.000 1.076 375 L CA 1.483 56.310 54.840 -0.022 0.000 0.749 375 L CB -0.497 41.547 42.059 -0.025 0.000 0.893 375 L HN 0.383 nan 8.230 nan 0.000 0.432 376 E N -0.231 119.957 120.200 -0.019 0.000 2.072 376 E HA -0.212 4.138 4.350 0.000 0.000 0.191 376 E C 2.308 178.900 176.600 -0.013 0.000 0.985 376 E CA 0.970 57.361 56.400 -0.015 0.000 0.801 376 E CB -0.077 29.614 29.700 -0.015 0.000 0.750 376 E HN 0.427 nan 8.360 nan 0.000 0.452 377 L N 0.240 121.454 121.223 -0.014 0.000 2.046 377 L HA -0.199 4.141 4.340 0.000 0.000 0.208 377 L C 2.564 179.427 176.870 -0.011 0.000 1.077 377 L CA 1.054 55.887 54.840 -0.012 0.000 0.747 377 L CB -0.301 41.750 42.059 -0.013 0.000 0.896 377 L HN 0.220 nan 8.230 nan 0.000 0.432 378 M N -0.730 118.862 119.600 -0.013 0.000 2.202 378 M HA -0.223 4.257 4.480 0.000 0.000 0.262 378 M C 1.628 177.921 176.300 -0.011 0.000 1.063 378 M CA 1.704 56.997 55.300 -0.012 0.000 1.097 378 M CB -0.205 32.387 32.600 -0.014 0.000 1.382 378 M HN 0.227 nan 8.290 nan 0.000 0.413 379 E N -0.467 119.727 120.200 -0.011 0.000 2.479 379 E HA 0.247 4.597 4.350 0.000 0.000 0.193 379 E C 0.276 176.872 176.600 -0.007 0.000 1.049 379 E CA -0.004 56.390 56.400 -0.009 0.000 0.870 379 E CB 0.479 30.172 29.700 -0.010 0.000 0.944 379 E HN 0.364 nan 8.360 nan 0.000 0.492 380 L N 0.000 121.219 121.223 -0.007 0.000 0.000 380 L HA 0.000 4.340 4.340 0.000 0.000 0.000 380 L CA 0.000 nan 54.840 nan 0.000 0.000 380 L CB 0.000 nan 42.059 nan 0.000 0.000 380 L HN 0.000 nan 8.230 nan 0.000 0.000