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_T DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMEL 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 353 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.123 176.300 -0.294 0.000 2.045 353 D CA 0.000 53.885 54.000 -0.192 0.000 0.868 353 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 354 T N 0.650 114.948 114.554 -0.427 0.000 2.795 354 T HA 0.577 4.927 4.350 0.000 0.000 0.282 354 T C -0.887 173.415 174.700 -0.663 0.000 0.980 354 T CA -0.122 61.732 62.100 -0.409 0.000 1.012 354 T CB 0.939 69.643 68.868 -0.273 0.000 0.936 354 T HN -0.046 nan 8.240 nan 0.000 0.457 355 Y N 0.902 121.013 120.300 -0.314 0.000 2.598 355 Y HA 0.601 5.151 4.550 0.000 0.000 0.340 355 Y C -0.798 174.789 175.900 -0.522 0.000 1.038 355 Y CA -1.267 56.678 58.100 -0.259 0.000 1.100 355 Y CB 1.653 40.053 38.460 -0.100 0.000 1.281 355 Y HN 0.557 nan 8.280 nan 0.000 0.488 356 Y N 1.660 122.081 120.300 0.202 0.000 2.338 356 Y HA 0.483 5.033 4.550 0.000 0.000 0.333 356 Y C -1.088 174.882 175.900 0.117 0.000 0.968 356 Y CA -0.859 57.318 58.100 0.128 0.000 1.123 356 Y CB 1.632 40.142 38.460 0.083 0.000 1.165 356 Y HN 0.344 nan 8.280 nan 0.000 0.452 357 L N 4.320 125.676 121.223 0.222 0.000 2.265 357 L HA 0.399 4.739 4.340 0.000 0.000 0.289 357 L C -0.172 176.797 176.870 0.165 0.000 1.033 357 L CA -0.451 54.483 54.840 0.156 0.000 0.814 357 L CB 1.296 43.421 42.059 0.109 0.000 1.203 357 L HN 0.675 nan 8.230 nan 0.000 0.423 358 Q N 3.730 123.604 119.800 0.125 0.000 2.304 358 Q HA 0.492 4.832 4.340 0.000 0.000 0.260 358 Q C -1.562 174.493 176.000 0.092 0.000 0.965 358 Q CA -0.287 55.573 55.803 0.095 0.000 0.898 358 Q CB 0.898 29.673 28.738 0.062 0.000 1.196 358 Q HN 0.573 nan 8.270 nan 0.000 0.402 359 V N 5.405 125.376 119.914 0.095 0.000 2.577 359 V HA 0.420 4.540 4.120 0.000 0.000 0.303 359 V C -0.527 175.604 176.094 0.062 0.000 1.042 359 V CA -0.970 61.393 62.300 0.105 0.000 0.872 359 V CB 1.702 33.645 31.823 0.200 0.000 0.998 359 V HN 0.796 nan 8.190 nan 0.000 0.423 360 R N 3.163 123.692 120.500 0.048 0.000 2.267 360 R HA 0.628 4.968 4.340 0.000 0.000 0.319 360 R C 0.553 176.878 176.300 0.042 0.000 1.067 360 R CA 0.297 56.415 56.100 0.029 0.000 0.936 360 R CB 1.020 31.333 30.300 0.022 0.000 1.006 360 R HN 1.234 nan 8.270 nan 0.000 0.452 361 G N 0.584 109.403 108.800 0.031 0.000 2.907 361 G HA2 -0.258 3.702 3.960 0.000 0.000 0.686 361 G HA3 -0.258 3.702 3.960 0.000 0.000 0.686 361 G C 0.296 175.246 174.900 0.084 0.000 1.115 361 G CA -0.164 44.962 45.100 0.044 0.000 0.760 361 G HN 0.451 nan 8.290 nan 0.000 0.620 362 R N 0.931 121.477 120.500 0.078 0.000 2.115 362 R HA 0.013 4.353 4.340 0.000 0.000 0.230 362 R C 2.529 178.924 176.300 0.158 0.000 1.111 362 R CA 2.353 58.534 56.100 0.136 0.000 0.976 362 R CB -0.816 29.539 30.300 0.092 0.000 0.870 362 R HN 0.866 nan 8.270 nan 0.000 0.445 363 E N 0.205 120.462 120.200 0.096 0.000 2.021 363 E HA -0.257 4.094 4.350 0.000 0.000 0.200 363 E C 1.596 178.240 176.600 0.073 0.000 1.015 363 E CA 2.061 58.502 56.400 0.070 0.000 0.824 363 E CB -0.370 29.357 29.700 0.045 0.000 0.762 363 E HN 0.416 nan 8.360 nan 0.000 0.454 364 N N -0.043 118.706 118.700 0.083 0.000 2.223 364 N HA -0.143 4.597 4.740 0.000 0.000 0.185 364 N C 1.543 177.114 175.510 0.101 0.000 1.016 364 N CA 0.950 54.044 53.050 0.074 0.000 0.863 364 N CB -0.580 37.949 38.487 0.069 0.000 0.983 364 N HN 0.243 nan 8.380 nan 0.000 0.429 365 F N 1.929 121.887 119.950 0.013 0.000 2.095 365 F HA -0.152 4.375 4.527 0.000 0.000 0.298 365 F C 2.300 178.109 175.800 0.015 0.000 1.104 365 F CA 1.421 59.431 58.000 0.017 0.000 1.232 365 F CB -0.202 38.809 39.000 0.019 0.000 0.987 365 F HN -0.068 nan 8.300 nan 0.000 0.475 366 E N 0.556 120.712 120.200 -0.073 0.000 2.107 366 E HA -0.115 4.235 4.350 0.000 0.000 0.191 366 E C 2.211 178.719 176.600 -0.154 0.000 0.982 366 E CA 1.501 57.796 56.400 -0.174 0.000 0.809 366 E CB -0.434 29.258 29.700 -0.014 0.000 0.756 366 E HN 0.554 nan 8.360 nan 0.000 0.459 367 I N 0.012 120.535 120.570 -0.078 0.000 2.163 367 I HA -0.297 3.873 4.170 0.000 0.000 0.243 367 I C 2.098 178.163 176.117 -0.088 0.000 1.085 367 I CA 1.015 62.278 61.300 -0.062 0.000 1.347 367 I CB -0.220 37.766 38.000 -0.024 0.000 1.044 367 I HN 0.130 nan 8.210 nan 0.000 0.408 368 L N -0.687 120.474 121.223 -0.103 0.000 2.141 368 L HA -0.201 4.140 4.340 0.000 0.000 0.209 368 L C 2.554 179.330 176.870 -0.156 0.000 1.094 368 L CA 0.864 55.644 54.840 -0.099 0.000 0.763 368 L CB -0.386 41.640 42.059 -0.055 0.000 0.908 368 L HN 0.308 nan 8.230 nan 0.000 0.437 369 M N -0.028 119.402 119.600 -0.283 0.000 2.086 369 M HA -0.193 4.287 4.480 0.000 0.000 0.261 369 M C 2.195 178.396 176.300 -0.164 0.000 1.067 369 M CA 1.811 56.936 55.300 -0.291 0.000 1.116 369 M CB -0.192 32.124 32.600 -0.474 0.000 1.348 369 M HN -0.084 nan 8.290 nan 0.000 0.407 370 K N 0.251 120.568 120.400 -0.138 0.000 2.057 370 K HA -0.072 4.248 4.320 0.000 0.000 0.207 370 K C 2.134 178.695 176.600 -0.066 0.000 1.049 370 K CA 1.557 57.793 56.287 -0.085 0.000 0.931 370 K CB -1.023 31.437 32.500 -0.067 0.000 0.714 370 K HN 0.455 nan 8.250 nan 0.000 0.440 371 L N 1.115 122.298 121.223 -0.066 0.000 2.093 371 L HA -0.135 4.205 4.340 0.000 0.000 0.208 371 L C 2.735 179.577 176.870 -0.047 0.000 1.085 371 L CA 1.196 56.007 54.840 -0.049 0.000 0.755 371 L CB -0.384 41.649 42.059 -0.043 0.000 0.904 371 L HN 0.209 nan 8.230 nan 0.000 0.435 372 K N 0.626 120.990 120.400 -0.059 0.000 2.057 372 K HA -0.210 4.110 4.320 0.000 0.000 0.207 372 K C 1.876 178.450 176.600 -0.043 0.000 1.049 372 K CA 1.578 57.835 56.287 -0.050 0.000 0.931 372 K CB 0.056 32.521 32.500 -0.059 0.000 0.714 372 K HN 0.320 nan 8.250 nan 0.000 0.440 373 E N -0.015 120.155 120.200 -0.049 0.000 2.150 373 E HA -0.109 4.241 4.350 0.000 0.000 0.193 373 E C 2.024 178.606 176.600 -0.030 0.000 0.985 373 E CA 1.252 57.629 56.400 -0.039 0.000 0.814 373 E CB 0.118 29.793 29.700 -0.042 0.000 0.752 373 E HN 0.231 nan 8.360 nan 0.000 0.466 374 S N 1.003 116.684 115.700 -0.032 0.000 2.348 374 S HA -0.125 4.345 4.470 0.000 0.000 0.221 374 S C 2.013 176.600 174.600 -0.022 0.000 1.033 374 S CA 0.807 58.992 58.200 -0.025 0.000 1.010 374 S CB -0.253 62.931 63.200 -0.025 0.000 0.891 374 S HN 0.184 nan 8.310 nan 0.000 0.442 375 L N 1.322 122.531 121.223 -0.024 0.000 2.043 375 L HA -0.212 4.128 4.340 0.000 0.000 0.212 375 L C 2.575 179.435 176.870 -0.018 0.000 1.075 375 L CA 1.480 56.308 54.840 -0.021 0.000 0.752 375 L CB -0.646 41.400 42.059 -0.023 0.000 0.891 375 L HN 0.393 nan 8.230 nan 0.000 0.432 376 E N -0.062 120.127 120.200 -0.019 0.000 2.072 376 E HA -0.187 4.163 4.350 0.000 0.000 0.191 376 E C 2.373 178.965 176.600 -0.013 0.000 0.985 376 E CA 0.834 57.225 56.400 -0.015 0.000 0.801 376 E CB -0.111 29.580 29.700 -0.016 0.000 0.750 376 E HN 0.430 nan 8.360 nan 0.000 0.452 377 L N 0.508 121.722 121.223 -0.014 0.000 2.013 377 L HA -0.243 4.097 4.340 0.000 0.000 0.212 377 L C 2.604 179.468 176.870 -0.011 0.000 1.073 377 L CA 1.281 56.114 54.840 -0.012 0.000 0.753 377 L CB -0.376 41.675 42.059 -0.013 0.000 0.890 377 L HN 0.245 nan 8.230 nan 0.000 0.432 378 M N -1.079 118.514 119.600 -0.012 0.000 2.279 378 M HA -0.202 4.278 4.480 0.000 0.000 0.264 378 M C 1.697 177.991 176.300 -0.009 0.000 1.062 378 M CA 1.570 56.864 55.300 -0.010 0.000 1.099 378 M CB -0.410 32.183 32.600 -0.012 0.000 1.394 378 M HN 0.240 nan 8.290 nan 0.000 0.426 379 E N 0.053 120.247 120.200 -0.009 0.000 2.442 379 E HA 0.224 4.574 4.350 0.000 0.000 0.195 379 E C 0.472 177.068 176.600 -0.006 0.000 1.030 379 E CA 0.212 56.608 56.400 -0.008 0.000 0.869 379 E CB 0.518 30.214 29.700 -0.008 0.000 0.857 379 E HN 0.401 nan 8.360 nan 0.000 0.505 380 L N 0.000 121.219 121.223 -0.007 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