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_Z DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMELVP Q 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 0.000 176.254 176.300 -0.076 0.000 2.045 353 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 353 D CB 0.000 40.822 40.800 0.037 0.000 0.688 354 T N 1.776 116.180 114.554 -0.250 0.000 2.875 354 T HA 0.608 4.957 4.350 -0.000 0.000 0.284 354 T C -0.553 173.772 174.700 -0.624 0.000 0.995 354 T CA -0.210 61.703 62.100 -0.311 0.000 1.060 354 T CB 0.616 69.294 68.868 -0.316 0.000 0.967 354 T HN 0.136 nan 8.240 nan 0.000 0.476 355 Y N 0.339 120.406 120.300 -0.389 0.000 2.602 355 Y HA 0.560 5.110 4.550 -0.000 0.000 0.342 355 Y C -0.936 174.615 175.900 -0.582 0.000 1.029 355 Y CA -1.341 56.548 58.100 -0.352 0.000 1.080 355 Y CB 1.636 40.019 38.460 -0.129 0.000 1.284 355 Y HN 0.569 nan 8.280 nan 0.000 0.485 356 Y N 1.754 122.165 120.300 0.185 0.000 2.363 356 Y HA 0.416 4.966 4.550 -0.000 0.000 0.325 356 Y C -0.913 175.059 175.900 0.121 0.000 0.984 356 Y CA -0.846 57.328 58.100 0.123 0.000 1.248 356 Y CB 1.285 39.789 38.460 0.074 0.000 1.116 356 Y HN 0.340 nan 8.280 nan 0.000 0.470 357 L N 4.303 125.656 121.223 0.215 0.000 2.315 357 L HA 0.311 4.651 4.340 -0.000 0.000 0.283 357 L C 0.168 177.133 176.870 0.159 0.000 1.089 357 L CA -0.064 54.869 54.840 0.154 0.000 0.833 357 L CB 0.832 42.956 42.059 0.107 0.000 1.170 357 L HN 0.671 nan 8.230 nan 0.000 0.442 358 Q N 3.434 123.309 119.800 0.125 0.000 2.332 358 Q HA 0.450 4.789 4.340 -0.000 0.000 0.263 358 Q C -1.461 174.597 176.000 0.096 0.000 0.979 358 Q CA -0.219 55.643 55.803 0.097 0.000 0.885 358 Q CB 0.876 29.655 28.738 0.068 0.000 1.218 358 Q HN 0.608 nan 8.270 nan 0.000 0.405 359 V N 3.119 123.092 119.914 0.098 0.000 2.623 359 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 359 V C -0.493 175.644 176.094 0.071 0.000 1.054 359 V CA -0.899 61.468 62.300 0.112 0.000 0.882 359 V CB 1.728 33.680 31.823 0.214 0.000 1.002 359 V HN 0.665 nan 8.190 nan 0.000 0.424 360 R N 2.931 123.465 120.500 0.057 0.000 2.221 360 R HA 0.736 5.076 4.340 -0.000 0.000 0.327 360 R C 0.241 176.569 176.300 0.047 0.000 1.033 360 R CA 0.370 56.492 56.100 0.037 0.000 0.887 360 R CB 0.474 30.791 30.300 0.027 0.000 1.057 360 R HN 2.445 nan 8.270 nan 0.000 0.455 361 G N 2.999 111.822 108.800 0.038 0.000 3.067 361 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 361 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 361 G C 0.300 175.250 174.900 0.084 0.000 1.119 361 G CA 0.019 45.148 45.100 0.048 0.000 0.790 361 G HN 0.760 nan 8.290 nan 0.000 0.605 362 R N 1.033 121.575 120.500 0.070 0.000 2.081 362 R HA 0.010 4.349 4.340 -0.000 0.000 0.235 362 R C 2.915 179.309 176.300 0.156 0.000 1.131 362 R CA 2.773 58.941 56.100 0.114 0.000 0.960 362 R CB -0.274 30.067 30.300 0.069 0.000 0.856 362 R HN 0.965 nan 8.270 nan 0.000 0.436 363 E N 1.082 121.339 120.200 0.096 0.000 2.051 363 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 363 E C 1.643 178.288 176.600 0.075 0.000 0.991 363 E CA 1.606 58.050 56.400 0.074 0.000 0.799 363 E CB -0.841 28.887 29.700 0.046 0.000 0.748 363 E HN 0.442 nan 8.360 nan 0.000 0.449 364 N N -0.634 118.118 118.700 0.086 0.000 2.166 364 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 364 N C 1.555 177.128 175.510 0.106 0.000 1.019 364 N CA 1.322 54.419 53.050 0.078 0.000 0.856 364 N CB -0.517 38.014 38.487 0.074 0.000 0.993 364 N HN 0.507 nan 8.380 nan 0.000 0.426 365 F N 2.110 122.067 119.950 0.012 0.000 2.102 365 F HA -0.110 4.417 4.527 0.000 0.000 0.298 365 F C 2.067 177.875 175.800 0.013 0.000 1.105 365 F CA 1.447 59.456 58.000 0.015 0.000 1.239 365 F CB -0.248 38.762 39.000 0.017 0.000 0.991 365 F HN 0.042 nan 8.300 nan 0.000 0.474 366 E N 0.393 120.582 120.200 -0.019 0.000 2.077 366 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 366 E C 2.347 178.862 176.600 -0.142 0.000 0.989 366 E CA 1.776 58.103 56.400 -0.121 0.000 0.800 366 E CB -0.279 29.432 29.700 0.019 0.000 0.746 366 E HN 0.503 nan 8.360 nan 0.000 0.452 367 I N 0.722 121.247 120.570 -0.076 0.000 2.353 367 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 367 I C 2.259 178.320 176.117 -0.093 0.000 1.119 367 I CA 0.805 62.066 61.300 -0.065 0.000 1.417 367 I CB -0.094 37.890 38.000 -0.027 0.000 1.078 367 I HN 0.100 nan 8.210 nan 0.000 0.421 368 L N -0.407 120.748 121.223 -0.113 0.000 2.093 368 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 368 L C 2.600 179.363 176.870 -0.177 0.000 1.085 368 L CA 1.044 55.815 54.840 -0.115 0.000 0.755 368 L CB -0.363 41.654 42.059 -0.070 0.000 0.904 368 L HN 0.305 nan 8.230 nan 0.000 0.435 369 M N -0.068 119.340 119.600 -0.320 0.000 2.159 369 M HA -0.197 4.282 4.480 -0.000 0.000 0.263 369 M C 2.133 178.328 176.300 -0.174 0.000 1.063 369 M CA 1.807 56.917 55.300 -0.317 0.000 1.110 369 M CB -0.271 32.030 32.600 -0.499 0.000 1.374 369 M HN -0.036 nan 8.290 nan 0.000 0.411 370 K N -0.130 120.184 120.400 -0.144 0.000 2.057 370 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 370 K C 2.062 178.620 176.600 -0.069 0.000 1.050 370 K CA 1.563 57.797 56.287 -0.088 0.000 0.935 370 K CB -0.559 31.900 32.500 -0.069 0.000 0.715 370 K HN 0.416 nan 8.250 nan 0.000 0.439 371 L N 1.367 122.548 121.223 -0.069 0.000 2.046 371 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 371 L C 2.729 179.568 176.870 -0.051 0.000 1.077 371 L CA 1.340 56.149 54.840 -0.052 0.000 0.747 371 L CB -0.423 41.608 42.059 -0.047 0.000 0.896 371 L HN 0.199 nan 8.230 nan 0.000 0.432 372 K N 0.059 120.421 120.400 -0.064 0.000 2.032 372 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 372 K C 2.023 178.596 176.600 -0.045 0.000 1.048 372 K CA 1.523 57.778 56.287 -0.054 0.000 0.927 372 K CB 0.037 32.498 32.500 -0.063 0.000 0.712 372 K HN 0.232 nan 8.250 nan 0.000 0.441 373 E N 0.528 120.697 120.200 -0.052 0.000 2.077 373 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 373 E C 2.169 178.751 176.600 -0.031 0.000 0.989 373 E CA 1.259 57.636 56.400 -0.039 0.000 0.800 373 E CB -0.250 29.425 29.700 -0.042 0.000 0.746 373 E HN 0.283 nan 8.360 nan 0.000 0.452 374 S N 1.266 116.946 115.700 -0.033 0.000 2.368 374 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 374 S C 1.977 176.563 174.600 -0.023 0.000 1.029 374 S CA 0.637 58.822 58.200 -0.026 0.000 0.988 374 S CB -0.283 62.901 63.200 -0.027 0.000 0.838 374 S HN 0.092 nan 8.310 nan 0.000 0.462 375 L N 2.093 123.301 121.223 -0.026 0.000 2.012 375 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 375 L C 2.152 179.011 176.870 -0.020 0.000 1.073 375 L CA 1.835 56.661 54.840 -0.023 0.000 0.748 375 L CB -0.742 41.301 42.059 -0.026 0.000 0.891 375 L HN 0.291 nan 8.230 nan 0.000 0.431 376 E N -0.848 119.340 120.200 -0.020 0.000 2.077 376 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 376 E C 2.272 178.864 176.600 -0.014 0.000 0.989 376 E CA 1.472 57.862 56.400 -0.016 0.000 0.800 376 E CB -0.255 29.435 29.700 -0.016 0.000 0.746 376 E HN 0.491 nan 8.360 nan 0.000 0.452 377 L N 0.106 121.321 121.223 -0.015 0.000 2.056 377 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 377 L C 2.530 179.393 176.870 -0.011 0.000 1.078 377 L CA 1.015 55.848 54.840 -0.012 0.000 0.749 377 L CB -0.276 41.775 42.059 -0.013 0.000 0.901 377 L HN 0.208 nan 8.230 nan 0.000 0.433 378 M N -0.859 118.733 119.600 -0.013 0.000 2.319 378 M HA -0.155 4.325 4.480 -0.000 0.000 0.265 378 M C 1.842 178.136 176.300 -0.010 0.000 1.068 378 M CA 1.376 56.669 55.300 -0.011 0.000 1.118 378 M CB -0.246 32.346 32.600 -0.013 0.000 1.395 378 M HN 0.166 nan 8.290 nan 0.000 0.435 379 E N 0.505 120.699 120.200 -0.011 0.000 2.409 379 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 379 E C 1.295 177.890 176.600 -0.008 0.000 1.024 379 E CA 0.657 57.051 56.400 -0.010 0.000 0.861 379 E CB -0.039 29.655 29.700 -0.010 0.000 0.788 379 E HN 0.524 nan 8.360 nan 0.000 0.521 380 L N 0.417 121.635 121.223 -0.008 0.000 2.628 380 L HA 0.163 4.503 4.340 -0.000 0.000 0.229 380 L C -0.155 176.711 176.870 -0.006 0.000 1.137 380 L CA -0.211 54.625 54.840 -0.006 0.000 0.909 380 L CB 0.659 42.714 42.059 -0.006 0.000 1.137 380 L HN -0.122 nan 8.230 nan 0.000 0.470 381 V N -0.551 119.359 119.914 -0.006 0.000 2.680 381 V HA 0.405 4.525 4.120 -0.000 0.000 0.309 381 V C -2.198 173.893 176.094 -0.006 0.000 1.052 381 V CA -1.817 60.479 62.300 -0.006 0.000 0.908 381 V CB 1.936 33.755 31.823 -0.006 0.000 1.001 381 V HN -0.046 nan 8.190 nan 0.000 0.431 382 P HA 0.136 nan 4.420 nan 0.000 0.264 382 P C -0.551 176.746 177.300 -0.006 0.000 1.183 382 P CA 0.132 63.229 63.100 -0.005 0.000 0.763 382 P CB 0.369 32.067 31.700 -0.004 0.000 0.807 383 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 383 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 383 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 383 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 383 Q HN 0.000 nan 8.270 nan 0.000 0.481