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_D 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 0.000 176.204 176.300 -0.160 0.000 2.045 353 D CA 0.000 53.937 54.000 -0.104 0.000 0.868 353 D CB 0.000 40.669 40.800 -0.218 0.000 0.688 354 T N 1.184 115.539 114.554 -0.332 0.000 2.794 354 T HA 0.626 4.976 4.350 0.000 0.000 0.280 354 T C -0.934 173.421 174.700 -0.576 0.000 0.987 354 T CA -0.366 61.548 62.100 -0.311 0.000 0.993 354 T CB 0.314 69.058 68.868 -0.206 0.000 0.939 354 T HN 0.146 nan 8.240 nan 0.000 0.449 355 Y N 0.849 120.948 120.300 -0.335 0.000 2.598 355 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 355 Y C -0.763 174.776 175.900 -0.603 0.000 1.038 355 Y CA -1.396 56.537 58.100 -0.278 0.000 1.100 355 Y CB 1.457 39.850 38.460 -0.112 0.000 1.281 355 Y HN 0.560 nan 8.280 nan 0.000 0.488 356 Y N 1.546 121.959 120.300 0.189 0.000 2.326 356 Y HA 0.434 4.984 4.550 0.000 0.000 0.329 356 Y C -0.945 175.026 175.900 0.118 0.000 0.973 356 Y CA -0.798 57.376 58.100 0.124 0.000 1.162 356 Y CB 1.540 40.046 38.460 0.077 0.000 1.147 356 Y HN 0.382 nan 8.280 nan 0.000 0.456 357 L N 4.370 125.712 121.223 0.198 0.000 2.265 357 L HA 0.360 4.700 4.340 0.000 0.000 0.288 357 L C -0.046 176.924 176.870 0.167 0.000 1.058 357 L CA -0.093 54.837 54.840 0.149 0.000 0.809 357 L CB 0.958 43.079 42.059 0.103 0.000 1.179 357 L HN 0.635 nan 8.230 nan 0.000 0.429 358 Q N 3.631 123.509 119.800 0.129 0.000 2.304 358 Q HA 0.451 4.791 4.340 0.000 0.000 0.260 358 Q C -1.507 174.555 176.000 0.102 0.000 0.965 358 Q CA -0.385 55.480 55.803 0.104 0.000 0.898 358 Q CB 1.066 29.846 28.738 0.070 0.000 1.196 358 Q HN 0.592 nan 8.270 nan 0.000 0.402 359 V N 4.991 124.973 119.914 0.113 0.000 2.531 359 V HA 0.397 4.517 4.120 0.000 0.000 0.301 359 V C -0.408 175.731 176.094 0.074 0.000 1.034 359 V CA -0.793 61.581 62.300 0.122 0.000 0.865 359 V CB 1.746 33.710 31.823 0.235 0.000 0.995 359 V HN 0.746 nan 8.190 nan 0.000 0.424 360 R N 3.154 123.688 120.500 0.057 0.000 2.221 360 R HA 0.619 4.959 4.340 0.000 0.000 0.327 360 R C 0.264 176.591 176.300 0.044 0.000 1.033 360 R CA 0.796 56.916 56.100 0.034 0.000 0.887 360 R CB 0.900 31.215 30.300 0.024 0.000 1.057 360 R HN 1.241 nan 8.270 nan 0.000 0.455 361 G N 3.677 112.496 108.800 0.033 0.000 3.067 361 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 361 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 361 G C 0.300 175.248 174.900 0.080 0.000 1.119 361 G CA -0.143 44.982 45.100 0.043 0.000 0.790 361 G HN 0.814 nan 8.290 nan 0.000 0.605 362 R N 0.775 121.316 120.500 0.068 0.000 2.115 362 R HA -0.064 4.276 4.340 0.000 0.000 0.230 362 R C 1.712 178.107 176.300 0.159 0.000 1.111 362 R CA 1.975 58.146 56.100 0.118 0.000 0.976 362 R CB -0.204 30.140 30.300 0.073 0.000 0.870 362 R HN 0.543 nan 8.270 nan 0.000 0.445 363 E N 1.567 121.826 120.200 0.098 0.000 2.028 363 E HA -0.142 4.208 4.350 0.000 0.000 0.191 363 E C 1.670 178.318 176.600 0.080 0.000 0.988 363 E CA 1.037 57.483 56.400 0.076 0.000 0.799 363 E CB -0.578 29.150 29.700 0.047 0.000 0.755 363 E HN 0.421 nan 8.360 nan 0.000 0.447 364 N N 0.756 119.508 118.700 0.087 0.000 2.149 364 N HA -0.143 4.597 4.740 0.000 0.000 0.188 364 N C 1.627 177.204 175.510 0.111 0.000 1.019 364 N CA 0.690 53.788 53.050 0.080 0.000 0.857 364 N CB -0.540 37.993 38.487 0.076 0.000 0.997 364 N HN 0.127 nan 8.380 nan 0.000 0.426 365 F N 2.121 122.078 119.950 0.012 0.000 2.102 365 F HA -0.107 4.420 4.527 0.000 0.000 0.298 365 F C 2.090 177.898 175.800 0.013 0.000 1.105 365 F CA 1.419 59.428 58.000 0.015 0.000 1.239 365 F CB -0.257 38.754 39.000 0.018 0.000 0.991 365 F HN 0.043 nan 8.300 nan 0.000 0.474 366 E N 0.453 120.638 120.200 -0.026 0.000 2.077 366 E HA -0.212 4.138 4.350 0.000 0.000 0.193 366 E C 2.353 178.871 176.600 -0.136 0.000 0.989 366 E CA 1.754 58.075 56.400 -0.130 0.000 0.800 366 E CB -0.312 29.390 29.700 0.003 0.000 0.746 366 E HN 0.489 nan 8.360 nan 0.000 0.452 367 I N 0.964 121.495 120.570 -0.066 0.000 2.163 367 I HA -0.302 3.868 4.170 0.000 0.000 0.243 367 I C 2.347 178.412 176.117 -0.086 0.000 1.085 367 I CA 1.134 62.400 61.300 -0.057 0.000 1.347 367 I CB -0.219 37.768 38.000 -0.021 0.000 1.044 367 I HN 0.100 nan 8.210 nan 0.000 0.408 368 L N -0.357 120.805 121.223 -0.102 0.000 2.141 368 L HA -0.219 4.121 4.340 0.000 0.000 0.209 368 L C 2.628 179.400 176.870 -0.163 0.000 1.094 368 L CA 1.136 55.913 54.840 -0.104 0.000 0.763 368 L CB -0.399 41.623 42.059 -0.061 0.000 0.908 368 L HN 0.347 nan 8.230 nan 0.000 0.437 369 M N -0.011 119.417 119.600 -0.287 0.000 2.080 369 M HA -0.271 4.209 4.480 0.000 0.000 0.260 369 M C 2.235 178.440 176.300 -0.160 0.000 1.068 369 M CA 1.890 57.019 55.300 -0.285 0.000 1.109 369 M CB -0.029 32.314 32.600 -0.429 0.000 1.342 369 M HN 0.080 nan 8.290 nan 0.000 0.405 370 K N 0.217 120.538 120.400 -0.132 0.000 2.057 370 K HA -0.099 4.221 4.320 0.000 0.000 0.206 370 K C 1.892 178.452 176.600 -0.065 0.000 1.050 370 K CA 1.319 57.556 56.287 -0.083 0.000 0.935 370 K CB -0.264 32.197 32.500 -0.065 0.000 0.715 370 K HN 0.410 nan 8.250 nan 0.000 0.439 371 L N 1.114 122.297 121.223 -0.066 0.000 2.093 371 L HA -0.164 4.176 4.340 0.000 0.000 0.208 371 L C 2.617 179.456 176.870 -0.051 0.000 1.085 371 L CA 1.163 55.973 54.840 -0.051 0.000 0.755 371 L CB -0.386 41.646 42.059 -0.045 0.000 0.904 371 L HN 0.191 nan 8.230 nan 0.000 0.435 372 K N 0.807 121.169 120.400 -0.063 0.000 2.057 372 K HA -0.210 4.110 4.320 0.000 0.000 0.207 372 K C 1.873 178.444 176.600 -0.048 0.000 1.049 372 K CA 1.552 57.806 56.287 -0.056 0.000 0.931 372 K CB 0.038 32.498 32.500 -0.066 0.000 0.714 372 K HN 0.288 nan 8.250 nan 0.000 0.440 373 E N 0.132 120.300 120.200 -0.053 0.000 2.110 373 E HA -0.139 4.211 4.350 0.000 0.000 0.193 373 E C 2.038 178.618 176.600 -0.033 0.000 0.988 373 E CA 1.563 57.938 56.400 -0.042 0.000 0.804 373 E CB 0.072 29.745 29.700 -0.045 0.000 0.745 373 E HN 0.251 nan 8.360 nan 0.000 0.458 374 S N 0.708 116.388 115.700 -0.035 0.000 2.355 374 S HA -0.092 4.378 4.470 0.000 0.000 0.222 374 S C 1.979 176.564 174.600 -0.026 0.000 1.031 374 S CA 0.656 58.839 58.200 -0.028 0.000 0.993 374 S CB -0.174 63.009 63.200 -0.028 0.000 0.859 374 S HN 0.187 nan 8.310 nan 0.000 0.453 375 L N 1.461 122.667 121.223 -0.029 0.000 2.043 375 L HA -0.190 4.150 4.340 0.000 0.000 0.212 375 L C 2.570 179.426 176.870 -0.023 0.000 1.075 375 L CA 1.452 56.276 54.840 -0.027 0.000 0.752 375 L CB -0.620 41.420 42.059 -0.031 0.000 0.891 375 L HN 0.400 nan 8.230 nan 0.000 0.432 376 E N -0.117 120.068 120.200 -0.024 0.000 2.150 376 E HA -0.195 4.155 4.350 0.000 0.000 0.193 376 E C 2.342 178.933 176.600 -0.017 0.000 0.985 376 E CA 0.869 57.257 56.400 -0.020 0.000 0.814 376 E CB -0.081 29.607 29.700 -0.020 0.000 0.752 376 E HN 0.493 nan 8.360 nan 0.000 0.466 377 L N 0.329 121.542 121.223 -0.017 0.000 2.056 377 L HA -0.174 4.166 4.340 0.000 0.000 0.207 377 L C 2.578 179.440 176.870 -0.013 0.000 1.078 377 L CA 1.071 55.902 54.840 -0.015 0.000 0.749 377 L CB -0.303 41.747 42.059 -0.015 0.000 0.901 377 L HN 0.196 nan 8.230 nan 0.000 0.433 378 M N -0.861 118.730 119.600 -0.015 0.000 2.229 378 M HA -0.190 4.290 4.480 0.000 0.000 0.264 378 M C 1.774 178.066 176.300 -0.012 0.000 1.063 378 M CA 1.590 56.882 55.300 -0.014 0.000 1.114 378 M CB -0.391 32.200 32.600 -0.015 0.000 1.387 378 M HN 0.202 nan 8.290 nan 0.000 0.420 379 E N 0.407 120.599 120.200 -0.013 0.000 2.482 379 E HA 0.101 4.451 4.350 0.000 0.000 0.196 379 E C 0.572 177.166 176.600 -0.010 0.000 1.047 379 E CA -0.077 56.316 56.400 -0.012 0.000 0.869 379 E CB 0.089 29.781 29.700 -0.013 0.000 0.836 379 E HN 0.442 nan 8.360 nan 0.000 0.520 380 L N 0.000 121.217 121.223 -0.009 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 380 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502