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 2xjy_1_B DATA FIRST_RESID 334 DATA SEQUENCE VPDVMVVGEP TLMGGEFGDE DERLITRLEN TQFDA 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 334 V HA 0.000 nan 4.120 nan 0.000 0.244 334 V C 0.000 176.094 176.094 -0.001 0.000 1.182 334 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 334 V CB 0.000 nan 31.823 nan 0.000 1.184 335 P HA 0.022 nan 4.420 nan 0.000 0.231 335 P C 1.053 178.353 177.300 -0.001 0.000 1.168 335 P CA 1.791 64.890 63.100 -0.001 0.000 0.779 335 P CB 0.020 nan 31.700 nan 0.000 0.844 336 D N -1.035 119.365 120.400 -0.001 0.000 2.317 336 D HA -0.012 4.622 4.640 -0.009 0.000 0.211 336 D C 0.813 177.112 176.300 -0.001 0.000 0.966 336 D CA 0.524 54.523 54.000 -0.001 0.000 0.876 336 D CB 0.157 40.957 40.800 -0.001 0.000 0.927 336 D HN 0.160 nan 8.370 nan 0.000 0.519 337 V N 2.102 122.015 119.914 -0.001 0.000 2.599 337 V HA -0.029 4.085 4.120 -0.009 0.000 0.300 337 V C 0.628 176.721 176.094 -0.001 0.000 1.034 337 V CA 0.599 62.899 62.300 -0.001 0.000 1.115 337 V CB 0.551 32.374 31.823 -0.001 0.000 0.934 337 V HN 0.007 nan 8.190 nan 0.000 0.485 338 M N 4.402 124.001 119.600 -0.001 0.000 2.724 338 M HA 0.609 5.084 4.480 -0.009 0.000 0.310 338 M C -0.955 175.344 176.300 -0.001 0.000 1.217 338 M CA -0.812 54.487 55.300 -0.001 0.000 0.894 338 M CB 2.345 34.944 32.600 -0.001 0.000 1.719 338 M HN 0.326 nan 8.290 nan 0.000 0.479 339 V N 1.847 121.761 119.914 -0.000 0.000 2.459 339 V HA 0.338 4.452 4.120 -0.009 0.000 0.295 339 V C -0.268 175.826 176.094 -0.000 0.000 1.029 339 V CA -0.957 61.343 62.300 -0.000 0.000 0.874 339 V CB 1.785 33.608 31.823 -0.000 0.000 0.985 339 V HN 0.590 nan 8.190 nan 0.000 0.438 340 V N 4.738 124.652 119.914 -0.000 0.000 2.521 340 V HA 0.474 4.589 4.120 -0.009 0.000 0.286 340 V C 1.000 177.094 176.094 0.000 0.000 1.034 340 V CA 0.927 63.227 62.300 -0.000 0.000 1.045 340 V CB 0.727 32.550 31.823 -0.000 0.000 0.974 340 V HN 1.051 nan 8.190 nan 0.000 0.480 341 G N 3.648 112.449 108.800 0.000 0.000 3.008 341 G HA2 0.535 4.490 3.960 -0.009 0.000 0.181 341 G HA3 0.535 4.490 3.960 -0.009 0.000 0.181 341 G C -0.686 174.214 174.900 0.001 0.000 1.309 341 G CA -0.455 44.645 45.100 0.001 0.000 1.009 341 G HN 0.560 nan 8.290 nan 0.000 0.584 342 E N 0.781 120.981 120.200 0.001 0.000 2.331 342 E HA 0.478 4.823 4.350 -0.009 0.000 0.272 342 E C -1.929 174.672 176.600 0.002 0.000 1.036 342 E CA -1.084 55.317 56.400 0.002 0.000 0.864 342 E CB 0.753 30.454 29.700 0.002 0.000 1.035 342 E HN 0.162 nan 8.360 nan 0.000 0.408 343 P HA 0.163 nan 4.420 nan 0.000 0.271 343 P C -1.006 176.296 177.300 0.004 0.000 1.218 343 P CA -0.377 62.724 63.100 0.002 0.000 0.780 343 P CB 0.726 32.427 31.700 0.003 0.000 0.901 344 T N -0.747 113.810 114.554 0.004 0.000 2.932 344 T HA 0.540 4.884 4.350 -0.009 0.000 0.289 344 T C -0.373 174.331 174.700 0.007 0.000 1.039 344 T CA -1.012 61.091 62.100 0.006 0.000 1.024 344 T CB 0.939 69.810 68.868 0.005 0.000 1.090 344 T HN 0.217 nan 8.240 nan 0.000 0.496 345 L N 3.049 124.278 121.223 0.011 0.000 2.331 345 L HA 0.362 4.696 4.340 -0.009 0.000 0.278 345 L C 1.681 178.559 176.870 0.013 0.000 1.106 345 L CA -0.593 54.256 54.840 0.014 0.000 0.824 345 L CB 0.986 43.057 42.059 0.020 0.000 1.142 345 L HN 0.919 nan 8.230 nan 0.000 0.443 346 M N 4.157 123.762 119.600 0.009 0.000 2.089 346 M HA -0.084 4.391 4.480 -0.009 0.000 0.257 346 M C 1.179 177.479 176.300 0.000 0.000 1.071 346 M CA 2.145 57.446 55.300 0.001 0.000 1.096 346 M CB -0.765 31.834 32.600 -0.001 0.000 1.330 346 M HN 0.635 nan 8.290 nan 0.000 0.403 347 G N -1.435 107.377 108.800 0.021 0.000 4.291 347 G HA2 0.445 4.399 3.960 -0.009 0.000 0.304 347 G HA3 0.445 4.399 3.960 -0.009 0.000 0.304 347 G C 1.000 175.949 174.900 0.083 0.000 1.264 347 G CA 0.066 45.191 45.100 0.042 0.000 1.039 347 G HN 0.663 nan 8.290 nan 0.000 0.578 348 G N 0.891 109.722 108.800 0.052 0.000 2.450 348 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.220 348 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.220 348 G C 1.334 176.276 174.900 0.071 0.000 1.130 348 G CA 1.179 46.311 45.100 0.052 0.000 0.760 348 G HN 0.599 nan 8.290 nan 0.000 0.557 349 E N -1.127 119.121 120.200 0.080 0.000 2.106 349 E HA -0.048 4.297 4.350 -0.009 0.000 0.192 349 E C 0.528 177.252 176.600 0.207 0.000 0.984 349 E CA -0.206 56.258 56.400 0.106 0.000 0.806 349 E CB -0.169 29.575 29.700 0.074 0.000 0.750 349 E HN 0.192 nan 8.360 nan 0.000 0.458 350 F N 0.226 120.175 119.950 -0.001 0.000 2.444 350 F HA 0.351 4.873 4.527 -0.009 0.000 0.331 350 F C 1.625 177.424 175.800 -0.001 0.000 1.167 350 F CA 0.877 58.877 58.000 -0.001 0.000 1.262 350 F CB 1.166 40.165 39.000 -0.001 0.000 1.196 350 F HN 0.257 nan 8.300 nan 0.000 0.583 351 G N 2.588 111.206 108.800 -0.304 0.000 2.157 351 G HA2 -0.315 3.640 3.960 -0.009 0.000 0.239 351 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.239 351 G C 0.883 175.690 174.900 -0.155 0.000 0.982 351 G CA 0.472 45.414 45.100 -0.263 0.000 0.650 351 G HN 0.622 nan 8.290 nan 0.000 0.527 352 D N 0.411 120.746 120.400 -0.108 0.000 2.117 352 D HA 0.080 4.714 4.640 -0.009 0.000 0.197 352 D C 2.210 178.465 176.300 -0.075 0.000 0.987 352 D CA 1.533 55.495 54.000 -0.064 0.000 0.829 352 D CB -0.034 40.749 40.800 -0.029 0.000 0.961 352 D HN 0.651 nan 8.370 nan 0.000 0.460 353 E N 0.083 120.222 120.200 -0.102 0.000 2.268 353 E HA -0.087 4.257 4.350 -0.009 0.000 0.195 353 E C 0.648 177.195 176.600 -0.087 0.000 0.995 353 E CA 0.767 57.115 56.400 -0.086 0.000 0.836 353 E CB 0.198 29.844 29.700 -0.090 0.000 0.763 353 E HN 0.313 nan 8.360 nan 0.000 0.491 354 D N 0.434 120.767 120.400 -0.111 0.000 2.363 354 D HA -0.004 4.630 4.640 -0.009 0.000 0.214 354 D C -0.053 176.206 176.300 -0.067 0.000 1.093 354 D CA 0.082 54.027 54.000 -0.091 0.000 0.837 354 D CB 0.144 40.875 40.800 -0.115 0.000 0.948 354 D HN 0.183 nan 8.370 nan 0.000 0.507 355 E N 1.460 121.624 120.200 -0.060 0.000 2.360 355 E HA 0.100 4.444 4.350 -0.009 0.000 0.269 355 E C -0.172 176.408 176.600 -0.033 0.000 1.022 355 E CA -0.218 56.157 56.400 -0.043 0.000 0.887 355 E CB 0.658 30.336 29.700 -0.037 0.000 0.990 355 E HN -0.205 nan 8.360 nan 0.000 0.426 356 R N 3.770 124.254 120.500 -0.027 0.000 2.670 356 R HA 0.388 4.723 4.340 -0.009 0.000 0.289 356 R C -0.537 175.751 176.300 -0.018 0.000 0.965 356 R CA -0.896 55.190 56.100 -0.022 0.000 0.899 356 R CB 1.092 31.380 30.300 -0.021 0.000 1.173 356 R HN 0.612 nan 8.270 nan 0.000 0.456 357 L N 3.326 124.539 121.223 -0.016 0.000 2.426 357 L HA 0.344 4.678 4.340 -0.009 0.000 0.271 357 L C 0.346 177.208 176.870 -0.014 0.000 1.169 357 L CA -0.050 54.781 54.840 -0.014 0.000 0.836 357 L CB 0.392 42.443 42.059 -0.013 0.000 1.112 357 L HN 0.407 nan 8.230 nan 0.000 0.465 358 I N 2.072 122.634 120.570 -0.013 0.000 2.359 358 I HA 0.177 4.341 4.170 -0.009 0.000 0.284 358 I C -0.145 175.964 176.117 -0.014 0.000 1.018 358 I CA -0.181 61.111 61.300 -0.014 0.000 1.173 358 I CB 1.444 39.435 38.000 -0.014 0.000 1.326 358 I HN 0.526 nan 8.210 nan 0.000 0.462 359 T N 5.844 120.389 114.554 -0.014 0.000 2.771 359 T HA 0.342 4.686 4.350 -0.009 0.000 0.291 359 T C 0.231 174.920 174.700 -0.018 0.000 0.954 359 T CA -0.761 61.331 62.100 -0.015 0.000 1.045 359 T CB 0.475 69.335 68.868 -0.013 0.000 0.917 359 T HN 0.323 nan 8.240 nan 0.000 0.484 360 R N 3.890 124.379 120.500 -0.019 0.000 2.216 360 R HA 0.433 4.767 4.340 -0.009 0.000 0.332 360 R C -0.437 175.848 176.300 -0.026 0.000 1.056 360 R CA -0.224 55.862 56.100 -0.024 0.000 0.901 360 R CB 0.263 30.549 30.300 -0.023 0.000 1.039 360 R HN 0.578 nan 8.270 nan 0.000 0.456 361 L N 1.083 122.287 121.223 -0.031 0.000 2.303 361 L HA 0.506 4.841 4.340 -0.009 0.000 0.266 361 L C 0.144 176.986 176.870 -0.048 0.000 1.011 361 L CA -0.889 53.932 54.840 -0.033 0.000 0.818 361 L CB 2.021 44.065 42.059 -0.026 0.000 1.326 361 L HN 0.485 nan 8.230 nan 0.000 0.435 362 E N 1.217 121.389 120.200 -0.046 0.000 2.210 362 E HA 0.192 4.536 4.350 -0.009 0.000 0.266 362 E C -1.104 175.465 176.600 -0.050 0.000 0.883 362 E CA -0.761 55.600 56.400 -0.064 0.000 0.761 362 E CB 1.651 31.319 29.700 -0.053 0.000 1.156 362 E HN 0.434 nan 8.360 nan 0.000 0.412 363 N N 2.576 121.232 118.700 -0.073 0.000 2.452 363 N HA 0.033 4.767 4.740 -0.009 0.000 0.266 363 N C 0.423 175.949 175.510 0.026 0.000 1.175 363 N CA 0.383 53.419 53.050 -0.023 0.000 0.945 363 N CB 1.401 39.872 38.487 -0.026 0.000 1.063 363 N HN 0.495 nan 8.380 nan 0.000 0.472 364 T N 2.187 116.764 114.554 0.038 0.000 2.668 364 T HA -0.191 4.153 4.350 -0.009 0.000 0.262 364 T C 0.633 175.382 174.700 0.082 0.000 1.045 364 T CA 1.262 63.391 62.100 0.049 0.000 1.152 364 T CB -0.117 68.770 68.868 0.031 0.000 0.864 364 T HN 0.528 nan 8.240 nan 0.000 0.419 365 Q N 0.856 120.709 119.800 0.087 0.000 2.423 365 Q HA 0.430 4.765 4.340 -0.009 0.000 0.235 365 Q C -1.556 174.553 176.000 0.182 0.000 1.100 365 Q CA -0.164 55.697 55.803 0.095 0.000 0.908 365 Q CB -0.303 28.471 28.738 0.059 0.000 1.312 365 Q HN 0.340 nan 8.270 nan 0.000 0.497 366 F N 4.211 124.161 119.950 -0.001 0.000 2.588 366 F HA 0.501 5.027 4.527 -0.000 0.000 0.314 366 F C -1.755 174.044 175.800 -0.001 0.000 1.134 366 F CA -0.666 57.334 58.000 -0.001 0.000 0.961 366 F CB 1.595 40.595 39.000 -0.001 0.000 1.239 366 F HN 0.619 nan 8.300 nan 0.000 0.448 367 D N 4.228 124.159 120.400 -0.782 0.000 2.623 367 D HA 0.631 5.266 4.640 -0.009 0.000 0.241 367 D C -1.827 174.079 176.300 -0.656 0.000 1.241 367 D CA -0.556 53.100 54.000 -0.574 0.000 0.788 367 D CB 1.658 42.310 40.800 -0.247 0.000 1.413 367 D HN 0.742 nan 8.370 nan 0.000 0.429 368 A N 0.000 122.579 122.820 -0.402 0.000 0.000 368 A HA 0.000 4.314 4.320 -0.009 0.000 0.000 368 A CA 0.000 51.880 52.037 -0.262 0.000 0.000 368 A CB 0.000 18.893 19.000 -0.178 0.000 0.000 368 A HN 0.000 nan 8.150 nan 0.000 0.000