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_L DATA FIRST_RESID 354 DATA SEQUENCE TYYLQVRGRE NFEILMKLKE SLELMEL 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 354 T HA 0.000 nan 4.350 nan 0.000 0.228 354 T C 0.000 174.582 174.700 -0.196 0.000 1.109 354 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 354 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 355 Y N 0.852 120.988 120.300 -0.274 0.000 2.621 355 Y HA 0.754 5.304 4.550 -0.000 0.000 0.334 355 Y C -0.672 174.915 175.900 -0.522 0.000 1.074 355 Y CA -1.144 56.829 58.100 -0.211 0.000 1.149 355 Y CB 1.340 39.748 38.460 -0.087 0.000 1.302 355 Y HN 0.631 nan 8.280 nan 0.000 0.501 356 Y N 1.584 121.994 120.300 0.184 0.000 2.329 356 Y HA 0.438 4.988 4.550 0.000 0.000 0.328 356 Y C -1.096 174.875 175.900 0.119 0.000 0.992 356 Y CA -0.834 57.338 58.100 0.121 0.000 1.151 356 Y CB 1.608 40.109 38.460 0.068 0.000 1.150 356 Y HN 0.353 nan 8.280 nan 0.000 0.450 357 L N 4.463 125.809 121.223 0.204 0.000 2.265 357 L HA 0.428 4.768 4.340 0.000 0.000 0.289 357 L C -0.111 176.860 176.870 0.168 0.000 1.033 357 L CA -0.352 54.582 54.840 0.156 0.000 0.814 357 L CB 1.218 43.342 42.059 0.108 0.000 1.203 357 L HN 0.672 nan 8.230 nan 0.000 0.423 358 Q N 3.722 123.600 119.800 0.130 0.000 2.313 358 Q HA 0.445 4.785 4.340 0.000 0.000 0.266 358 Q C -1.502 174.556 176.000 0.096 0.000 0.989 358 Q CA -0.259 55.603 55.803 0.097 0.000 0.890 358 Q CB 0.859 29.635 28.738 0.063 0.000 1.200 358 Q HN 0.625 nan 8.270 nan 0.000 0.396 359 V N 3.566 123.538 119.914 0.097 0.000 2.482 359 V HA 0.301 4.421 4.120 0.000 0.000 0.295 359 V C -0.252 175.874 176.094 0.054 0.000 1.026 359 V CA -0.902 61.464 62.300 0.110 0.000 0.856 359 V CB 1.521 33.482 31.823 0.230 0.000 1.001 359 V HN 0.634 nan 8.190 nan 0.000 0.424 360 R N 2.885 123.411 120.500 0.043 0.000 2.234 360 R HA 0.673 5.013 4.340 0.000 0.000 0.324 360 R C 0.398 176.720 176.300 0.037 0.000 1.054 360 R CA 0.351 56.464 56.100 0.022 0.000 0.912 360 R CB 0.409 30.720 30.300 0.018 0.000 1.030 360 R HN 2.222 nan 8.270 nan 0.000 0.455 361 G N 3.902 112.718 108.800 0.027 0.000 3.367 361 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 361 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 361 G C 0.302 175.251 174.900 0.081 0.000 1.146 361 G CA -0.153 44.973 45.100 0.043 0.000 0.913 361 G HN 0.839 nan 8.290 nan 0.000 0.554 362 R N 1.480 122.023 120.500 0.071 0.000 2.120 362 R HA -0.018 4.322 4.340 0.000 0.000 0.234 362 R C 1.914 178.306 176.300 0.153 0.000 1.123 362 R CA 1.869 58.045 56.100 0.127 0.000 0.975 362 R CB -0.177 30.175 30.300 0.087 0.000 0.866 362 R HN 0.655 nan 8.270 nan 0.000 0.446 363 E N 0.919 121.176 120.200 0.095 0.000 2.017 363 E HA -0.216 4.134 4.350 0.000 0.000 0.193 363 E C 1.149 177.794 176.600 0.076 0.000 0.997 363 E CA 1.455 57.898 56.400 0.071 0.000 0.804 363 E CB -0.067 29.660 29.700 0.045 0.000 0.757 363 E HN 0.416 nan 8.360 nan 0.000 0.448 364 N N 0.067 118.819 118.700 0.087 0.000 2.244 364 N HA -0.136 4.604 4.740 0.000 0.000 0.183 364 N C 1.552 177.131 175.510 0.115 0.000 1.016 364 N CA 0.704 53.802 53.050 0.080 0.000 0.866 364 N CB -0.540 37.990 38.487 0.073 0.000 0.980 364 N HN 0.195 nan 8.380 nan 0.000 0.430 365 F N 2.342 122.299 119.950 0.012 0.000 2.065 365 F HA -0.175 4.352 4.527 0.000 0.000 0.298 365 F C 2.108 177.915 175.800 0.012 0.000 1.112 365 F CA 1.599 59.608 58.000 0.015 0.000 1.212 365 F CB -0.293 38.718 39.000 0.019 0.000 0.975 365 F HN 0.068 nan 8.300 nan 0.000 0.476 366 E N 0.127 120.296 120.200 -0.053 0.000 2.110 366 E HA -0.202 4.148 4.350 0.000 0.000 0.193 366 E C 2.392 178.904 176.600 -0.147 0.000 0.988 366 E CA 1.619 57.923 56.400 -0.160 0.000 0.804 366 E CB -0.266 29.420 29.700 -0.023 0.000 0.745 366 E HN 0.490 nan 8.360 nan 0.000 0.458 367 I N 0.893 121.418 120.570 -0.074 0.000 2.202 367 I HA -0.268 3.902 4.170 0.000 0.000 0.242 367 I C 2.312 178.380 176.117 -0.082 0.000 1.091 367 I CA 0.951 62.216 61.300 -0.059 0.000 1.368 367 I CB -0.151 37.835 38.000 -0.023 0.000 1.058 367 I HN 0.095 nan 8.210 nan 0.000 0.410 368 L N -0.256 120.912 121.223 -0.091 0.000 2.141 368 L HA -0.215 4.125 4.340 0.000 0.000 0.209 368 L C 2.611 179.390 176.870 -0.153 0.000 1.094 368 L CA 1.097 55.882 54.840 -0.091 0.000 0.763 368 L CB -0.361 41.672 42.059 -0.043 0.000 0.908 368 L HN 0.348 nan 8.230 nan 0.000 0.437 369 M N -0.092 119.347 119.600 -0.269 0.000 2.117 369 M HA -0.251 4.229 4.480 0.000 0.000 0.262 369 M C 2.205 178.409 176.300 -0.160 0.000 1.065 369 M CA 1.856 56.989 55.300 -0.279 0.000 1.114 369 M CB 0.019 32.367 32.600 -0.420 0.000 1.361 369 M HN 0.070 nan 8.290 nan 0.000 0.408 370 K N 0.115 120.436 120.400 -0.131 0.000 2.097 370 K HA -0.068 4.253 4.320 0.000 0.000 0.205 370 K C 1.834 178.394 176.600 -0.067 0.000 1.050 370 K CA 1.136 57.372 56.287 -0.085 0.000 0.938 370 K CB -0.193 32.266 32.500 -0.068 0.000 0.718 370 K HN 0.385 nan 8.250 nan 0.000 0.442 371 L N 1.137 122.320 121.223 -0.067 0.000 2.093 371 L HA -0.160 4.180 4.340 0.000 0.000 0.208 371 L C 2.600 179.438 176.870 -0.054 0.000 1.085 371 L CA 1.149 55.958 54.840 -0.052 0.000 0.755 371 L CB -0.350 41.681 42.059 -0.046 0.000 0.904 371 L HN 0.176 nan 8.230 nan 0.000 0.435 372 K N 0.775 121.135 120.400 -0.067 0.000 2.025 372 K HA -0.196 4.124 4.320 0.000 0.000 0.207 372 K C 1.903 178.470 176.600 -0.055 0.000 1.049 372 K CA 1.534 57.784 56.287 -0.063 0.000 0.933 372 K CB 0.028 32.483 32.500 -0.074 0.000 0.714 372 K HN 0.286 nan 8.250 nan 0.000 0.438 373 E N 0.205 120.370 120.200 -0.059 0.000 2.118 373 E HA -0.155 4.195 4.350 0.000 0.000 0.195 373 E C 2.060 178.637 176.600 -0.038 0.000 0.992 373 E CA 1.546 57.918 56.400 -0.047 0.000 0.804 373 E CB 0.031 29.701 29.700 -0.050 0.000 0.741 373 E HN 0.241 nan 8.360 nan 0.000 0.458 374 S N 0.831 116.507 115.700 -0.039 0.000 2.356 374 S HA -0.121 4.349 4.470 0.000 0.000 0.223 374 S C 2.006 176.588 174.600 -0.030 0.000 1.032 374 S CA 0.788 58.969 58.200 -0.032 0.000 1.005 374 S CB -0.218 62.963 63.200 -0.032 0.000 0.867 374 S HN 0.179 nan 8.310 nan 0.000 0.449 375 L N 1.284 122.486 121.223 -0.034 0.000 2.042 375 L HA -0.194 4.146 4.340 0.000 0.000 0.210 375 L C 2.578 179.430 176.870 -0.030 0.000 1.076 375 L CA 1.403 56.224 54.840 -0.033 0.000 0.749 375 L CB -0.589 41.447 42.059 -0.039 0.000 0.893 375 L HN 0.367 nan 8.230 nan 0.000 0.432 376 E N -0.001 120.180 120.200 -0.031 0.000 2.051 376 E HA -0.228 4.122 4.350 0.000 0.000 0.192 376 E C 2.342 178.929 176.600 -0.022 0.000 0.991 376 E CA 1.088 57.472 56.400 -0.027 0.000 0.799 376 E CB -0.158 29.526 29.700 -0.027 0.000 0.748 376 E HN 0.431 nan 8.360 nan 0.000 0.449 377 L N 0.463 121.673 121.223 -0.022 0.000 2.079 377 L HA -0.195 4.145 4.340 0.000 0.000 0.210 377 L C 2.675 179.535 176.870 -0.017 0.000 1.081 377 L CA 1.107 55.936 54.840 -0.018 0.000 0.752 377 L CB -0.273 41.775 42.059 -0.019 0.000 0.896 377 L HN 0.273 nan 8.230 nan 0.000 0.433 378 M N -0.425 119.163 119.600 -0.019 0.000 2.394 378 M HA -0.165 4.315 4.480 0.000 0.000 0.264 378 M C 1.525 177.815 176.300 -0.016 0.000 1.073 378 M CA 1.661 56.950 55.300 -0.017 0.000 1.111 378 M CB 0.089 32.677 32.600 -0.019 0.000 1.401 378 M HN 0.135 nan 8.290 nan 0.000 0.448 379 E N 0.307 120.497 120.200 -0.018 0.000 2.472 379 E HA 0.276 4.626 4.350 0.000 0.000 0.196 379 E C 0.404 176.995 176.600 -0.014 0.000 1.033 379 E CA 0.396 56.786 56.400 -0.016 0.000 0.886 379 E CB 0.773 30.461 29.700 -0.019 0.000 0.944 379 E HN 0.470 nan 8.360 nan 0.000 0.492 380 L N 0.000 121.215 121.223 -0.013 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 nan 54.840 nan 0.000 0.813 380 L CB 0.000 nan 42.059 nan 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502