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 2j0z_17_B DATA FIRST_RESID 326 DATA SEQUENCE EYFTLQIRGR ERFEMFRELN EALELKDAQA G 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 326 E HA 0.000 4.232 4.350 -0.197 0.000 0.291 326 E C 0.000 176.270 176.600 -0.549 0.000 1.382 326 E CA 0.000 56.271 56.400 -0.214 0.000 0.976 326 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 327 Y N 2.155 122.017 120.300 -0.731 0.000 2.419 327 Y HA 0.213 4.525 4.550 -0.397 0.000 0.328 327 Y C -0.124 175.165 175.900 -1.019 0.000 1.162 327 Y CA -0.513 57.214 58.100 -0.622 0.000 1.174 327 Y CB 1.315 39.612 38.460 -0.273 0.000 1.228 327 Y HN -0.078 8.068 8.280 -0.223 0.000 0.473 328 F N 1.027 121.042 119.950 0.108 0.000 2.596 328 F HA 0.220 4.790 4.527 0.071 0.000 0.311 328 F C -0.597 175.241 175.800 0.063 0.000 1.116 328 F CA -0.757 57.279 58.000 0.060 0.000 0.957 328 F CB 2.669 41.670 39.000 0.001 0.000 1.250 328 F HN -0.018 8.318 8.300 0.060 0.000 0.444 329 T N 3.288 117.974 114.554 0.220 0.000 2.753 329 T HA 0.100 4.546 4.350 0.161 0.000 0.297 329 T C -0.356 174.423 174.700 0.132 0.000 0.981 329 T CA -0.136 62.058 62.100 0.156 0.000 0.956 329 T CB 0.339 69.277 68.868 0.117 0.000 0.936 329 T HN 0.200 8.571 8.240 0.217 0.000 0.463 330 L N 6.679 127.974 121.223 0.120 0.000 2.297 330 L HA 0.212 4.595 4.340 0.071 0.000 0.277 330 L C -0.933 176.010 176.870 0.122 0.000 1.040 330 L CA -0.347 54.546 54.840 0.089 0.000 0.867 330 L CB 0.847 42.926 42.059 0.033 0.000 1.244 330 L HN 0.394 8.705 8.230 0.134 0.000 0.433 331 Q N 4.518 124.379 119.800 0.101 0.000 2.348 331 Q HA 0.019 4.432 4.340 0.121 0.000 0.251 331 Q C -0.407 175.656 176.000 0.106 0.000 1.113 331 Q CA 0.084 55.948 55.803 0.101 0.000 0.902 331 Q CB -0.295 28.485 28.738 0.070 0.000 1.333 331 Q HN 0.340 8.660 8.270 0.082 0.000 0.457 332 I N 2.670 123.330 120.570 0.150 0.000 2.493 332 I HA 0.164 4.408 4.170 0.123 0.000 0.298 332 I C -0.262 175.923 176.117 0.113 0.000 0.998 332 I CA -0.521 60.874 61.300 0.157 0.000 1.137 332 I CB 1.274 39.431 38.000 0.262 0.000 1.310 332 I HN -0.154 8.168 8.210 0.187 0.000 0.445 333 R N 5.473 126.023 120.500 0.083 0.000 2.978 333 R HA 0.110 4.465 4.340 0.026 0.000 0.298 333 R C -0.556 175.772 176.300 0.046 0.000 1.296 333 R CA -0.376 55.751 56.100 0.046 0.000 1.181 333 R CB 0.293 30.613 30.300 0.033 0.000 1.348 333 R HN 0.304 8.627 8.270 0.087 0.000 0.585 334 G N -0.790 108.056 108.800 0.075 0.000 2.626 334 G HA2 0.339 4.347 3.960 0.079 0.000 0.304 334 G HA3 0.339 4.321 3.960 0.036 0.000 0.304 334 G C -0.425 174.514 174.900 0.066 0.000 1.385 334 G CA -0.661 44.477 45.100 0.064 0.000 0.957 334 G HN -0.329 7.934 8.290 0.114 0.095 0.504 335 R N 4.674 125.186 120.500 0.020 0.000 2.090 335 R HA -0.294 4.036 4.340 -0.016 0.000 0.228 335 R C 0.775 177.105 176.300 0.050 0.000 1.110 335 R CA 2.515 58.622 56.100 0.012 0.000 0.973 335 R CB -0.590 29.699 30.300 -0.018 0.000 0.869 335 R HN 0.550 8.825 8.270 0.008 0.000 0.440 336 E N 0.787 120.993 120.200 0.010 0.000 2.033 336 E HA -0.156 4.183 4.350 -0.019 0.000 0.189 336 E C 2.466 178.999 176.600 -0.112 0.000 0.979 336 E CA 2.834 59.215 56.400 -0.031 0.000 0.802 336 E CB -0.742 28.936 29.700 -0.036 0.000 0.763 336 E HN 0.459 8.822 8.360 0.006 0.000 0.449 337 R N -0.912 119.511 120.500 -0.129 0.000 2.091 337 R HA -0.290 3.748 4.340 -0.503 0.000 0.238 337 R C 2.393 178.293 176.300 -0.666 0.000 1.136 337 R CA 3.046 58.922 56.100 -0.373 0.000 0.959 337 R CB -0.368 29.885 30.300 -0.079 0.000 0.856 337 R HN 0.033 8.275 8.270 -0.047 0.000 0.437 338 F N 0.042 119.825 119.950 -0.280 0.000 2.102 338 F HA -0.367 4.198 4.527 0.063 0.000 0.298 338 F C 1.247 176.946 175.800 -0.168 0.000 1.105 338 F CA 3.500 61.434 58.000 -0.109 0.000 1.239 338 F CB 0.154 39.164 39.000 0.016 0.000 0.991 338 F HN -0.342 8.031 8.300 0.130 0.005 0.474 339 E N -0.846 119.410 120.200 0.093 0.000 2.160 339 E HA -0.512 3.892 4.350 0.091 0.000 0.195 339 E C 2.465 178.949 176.600 -0.193 0.000 0.991 339 E CA 2.921 59.324 56.400 0.005 0.000 0.810 339 E CB -0.422 29.305 29.700 0.046 0.000 0.742 339 E HN -0.555 7.920 8.360 0.192 0.000 0.466 340 M N -0.089 119.296 119.600 -0.359 0.000 2.064 340 M HA -0.363 3.990 4.480 -0.211 0.000 0.260 340 M C 2.141 178.270 176.300 -0.285 0.000 1.073 340 M CA 4.207 59.282 55.300 -0.374 0.000 1.124 340 M CB 0.170 32.441 32.600 -0.548 0.000 1.326 340 M HN -0.452 7.455 8.290 -0.428 0.127 0.410 341 F N -2.953 116.908 119.950 -0.149 0.000 2.216 341 F HA -0.338 4.114 4.527 -0.125 0.000 0.300 341 F C 2.411 178.057 175.800 -0.255 0.000 1.085 341 F CA 2.232 60.122 58.000 -0.184 0.000 1.326 341 F CB -1.528 37.358 39.000 -0.191 0.000 1.027 341 F HN -0.371 7.156 8.300 -1.288 0.000 0.497 342 R N -0.733 119.599 120.500 -0.280 0.000 2.115 342 R HA -0.425 3.738 4.340 -0.294 0.000 0.230 342 R C 1.940 178.165 176.300 -0.125 0.000 1.111 342 R CA 3.827 59.742 56.100 -0.308 0.000 0.976 342 R CB -0.305 29.720 30.300 -0.460 0.000 0.870 342 R HN 0.585 8.405 8.270 -0.408 0.205 0.445 343 E N -0.169 119.972 120.200 -0.098 0.000 2.170 343 E HA -0.167 4.161 4.350 -0.037 0.000 0.191 343 E C 2.579 179.162 176.600 -0.028 0.000 0.981 343 E CA 2.805 59.175 56.400 -0.050 0.000 0.830 343 E CB -0.128 29.544 29.700 -0.048 0.000 0.775 343 E HN -0.503 7.653 8.360 -0.132 0.125 0.470 344 L N -1.045 120.169 121.223 -0.015 0.000 2.179 344 L HA -0.293 4.049 4.340 0.004 0.000 0.208 344 L C 1.979 178.850 176.870 0.001 0.000 1.096 344 L CA 3.159 58.005 54.840 0.010 0.000 0.779 344 L CB 0.028 42.122 42.059 0.058 0.000 0.922 344 L HN 0.188 8.314 8.230 -0.022 0.091 0.443 345 N N -1.030 117.665 118.700 -0.010 0.000 2.207 345 N HA -0.248 4.481 4.740 -0.019 0.000 0.182 345 N C 2.034 177.532 175.510 -0.020 0.000 1.020 345 N CA 3.251 56.289 53.050 -0.021 0.000 0.858 345 N CB 0.159 38.625 38.487 -0.035 0.000 0.991 345 N HN 0.247 8.512 8.380 -0.015 0.106 0.427 346 E N 0.004 120.191 120.200 -0.021 0.000 2.208 346 E HA -0.194 4.152 4.350 -0.006 0.000 0.193 346 E C 1.518 178.114 176.600 -0.007 0.000 0.988 346 E CA 2.815 59.209 56.400 -0.011 0.000 0.828 346 E CB -0.108 29.587 29.700 -0.008 0.000 0.763 346 E HN -0.423 7.919 8.360 -0.030 0.000 0.478 347 A N -0.874 121.941 122.820 -0.009 0.000 1.970 347 A HA -0.088 4.230 4.320 -0.004 0.000 0.216 347 A C 2.031 179.612 177.584 -0.006 0.000 1.170 347 A CA 2.684 54.718 52.037 -0.006 0.000 0.645 347 A CB -0.534 18.463 19.000 -0.006 0.000 0.816 347 A HN -0.271 7.755 8.150 -0.012 0.117 0.447 348 L N -2.250 118.969 121.223 -0.008 0.000 2.109 348 L HA -0.333 4.002 4.340 -0.008 0.000 0.207 348 L C 2.240 179.105 176.870 -0.009 0.000 1.086 348 L CA 2.672 57.507 54.840 -0.009 0.000 0.760 348 L CB -0.035 42.016 42.059 -0.013 0.000 0.910 348 L HN -0.535 7.690 8.230 -0.009 0.000 0.437 349 E N -1.304 118.890 120.200 -0.009 0.000 2.152 349 E HA -0.269 4.075 4.350 -0.009 0.000 0.192 349 E C 2.605 179.204 176.600 -0.002 0.000 0.983 349 E CA 2.809 59.205 56.400 -0.007 0.000 0.818 349 E CB 0.000 29.697 29.700 -0.005 0.000 0.758 349 E HN -0.694 7.660 8.360 -0.010 0.000 0.467 350 L N -0.764 120.459 121.223 -0.001 0.000 2.156 350 L HA -0.178 4.164 4.340 0.003 0.000 0.208 350 L C 1.547 178.417 176.870 0.000 0.000 1.095 350 L CA 2.132 56.973 54.840 0.001 0.000 0.770 350 L CB -0.405 41.655 42.059 0.001 0.000 0.914 350 L HN -0.495 7.624 8.230 -0.003 0.110 0.439 351 K N -1.257 119.142 120.400 -0.002 0.000 2.148 351 K HA -0.308 4.012 4.320 -0.001 0.000 0.204 351 K C 1.919 178.518 176.600 -0.001 0.000 1.050 351 K CA 2.965 59.251 56.287 -0.002 0.000 0.942 351 K CB -0.434 32.064 32.500 -0.003 0.000 0.724 351 K HN -0.762 7.374 8.250 -0.003 0.112 0.446 352 D N -1.783 118.616 120.400 -0.002 0.000 2.178 352 D HA -0.145 4.494 4.640 -0.001 0.000 0.202 352 D C 1.856 178.157 176.300 0.001 0.000 0.974 352 D CA 2.662 56.661 54.000 -0.001 0.000 0.841 352 D CB -0.045 40.754 40.800 -0.002 0.000 0.953 352 D HN -0.527 7.723 8.370 -0.003 0.118 0.478 353 A N -1.737 121.084 122.820 0.002 0.000 1.972 353 A HA -0.121 4.202 4.320 0.004 0.000 0.219 353 A C 0.733 178.319 177.584 0.003 0.000 1.169 353 A CA 2.414 54.453 52.037 0.003 0.000 0.635 353 A CB -0.249 18.754 19.000 0.004 0.000 0.810 353 A HN -0.616 7.417 8.150 0.002 0.118 0.446 354 Q N -4.118 115.683 119.800 0.002 0.000 2.182 354 Q HA 0.084 4.425 4.340 0.002 0.000 0.270 354 Q C -1.083 174.917 176.000 0.001 0.000 0.861 354 Q CA -0.056 55.748 55.803 0.001 0.000 1.098 354 Q CB -0.061 28.677 28.738 0.001 0.000 1.188 354 Q HN -0.398 7.749 8.270 0.001 0.124 0.464 355 A N -1.642 121.179 122.820 0.001 0.000 2.639 355 A HA 0.219 4.539 4.320 0.000 0.000 0.221 355 A C -0.675 176.909 177.584 0.000 0.000 0.879 355 A CA 0.137 52.174 52.037 0.000 0.000 1.189 355 A CB 0.610 19.610 19.000 -0.001 0.000 1.231 355 A HN -0.647 7.338 8.150 0.001 0.166 0.457 356 G N 0.000 108.801 108.800 0.001 0.000 5.446 356 G HA2 0.000 nan 3.960 nan 0.000 0.244 356 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 356 G CA 0.000 45.101 45.100 0.001 0.000 0.502 356 G HN 0.000 8.291 8.290 0.001 0.000 0.925