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_A DATA FIRST_RESID 349 DATA SEQUENCE GSDXXTYYLQ VRGRENFEIL MKLKESLELM EL 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 349 G HA2 0.000 nan 3.960 nan 0.000 0.244 349 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 349 G C 0.000 174.900 174.900 -0.001 0.000 0.946 349 G CA 0.000 45.100 45.100 0.001 0.000 0.502 350 S N -0.125 115.572 115.700 -0.004 0.000 2.576 350 S HA 0.493 4.963 4.470 0.000 0.000 0.276 350 S C -0.358 174.234 174.600 -0.014 0.000 1.339 350 S CA 0.064 58.260 58.200 -0.008 0.000 1.039 350 S CB 1.112 64.306 63.200 -0.009 0.000 0.902 350 S HN 0.643 nan 8.310 nan 0.000 0.516 355 Y N 0.848 121.019 120.300 -0.214 0.000 2.609 355 Y HA 0.734 5.284 4.550 0.000 0.000 0.342 355 Y C -1.014 174.652 175.900 -0.391 0.000 1.058 355 Y CA -1.430 56.584 58.100 -0.144 0.000 1.055 355 Y CB 1.367 39.797 38.460 -0.051 0.000 1.292 355 Y HN 0.602 nan 8.280 nan 0.000 0.476 356 Y N 1.545 121.955 120.300 0.183 0.000 2.363 356 Y HA 0.453 5.003 4.550 -0.000 0.000 0.325 356 Y C -0.818 175.150 175.900 0.114 0.000 0.984 356 Y CA -0.765 57.408 58.100 0.122 0.000 1.248 356 Y CB 1.461 39.967 38.460 0.076 0.000 1.116 356 Y HN 0.407 nan 8.280 nan 0.000 0.470 357 L N 5.372 126.709 121.223 0.189 0.000 2.319 357 L HA 0.351 4.691 4.340 0.000 0.000 0.280 357 L C -0.118 176.846 176.870 0.157 0.000 1.099 357 L CA -0.236 54.689 54.840 0.141 0.000 0.828 357 L CB 0.755 42.869 42.059 0.092 0.000 1.150 357 L HN 0.637 nan 8.230 nan 0.000 0.442 358 Q N 4.097 123.969 119.800 0.121 0.000 2.267 358 Q HA 0.628 4.968 4.340 0.000 0.000 0.255 358 Q C -1.260 174.794 176.000 0.091 0.000 0.923 358 Q CA -0.837 55.025 55.803 0.098 0.000 0.925 358 Q CB 1.774 30.551 28.738 0.066 0.000 1.195 358 Q HN 0.432 nan 8.270 nan 0.000 0.417 359 V N 1.460 121.431 119.914 0.095 0.000 2.638 359 V HA 0.503 4.623 4.120 0.000 0.000 0.306 359 V C -0.500 175.633 176.094 0.064 0.000 1.052 359 V CA -0.932 61.433 62.300 0.108 0.000 0.885 359 V CB 1.736 33.689 31.823 0.217 0.000 0.999 359 V HN 0.744 nan 8.190 nan 0.000 0.424 360 R N 2.738 123.270 120.500 0.053 0.000 2.346 360 R HA 0.815 5.155 4.340 0.000 0.000 0.311 360 R C 0.148 176.475 176.300 0.045 0.000 0.983 360 R CA 0.335 56.453 56.100 0.031 0.000 0.880 360 R CB 0.743 31.056 30.300 0.022 0.000 1.100 360 R HN 2.526 nan 8.270 nan 0.000 0.453 361 G N 3.324 112.144 108.800 0.033 0.000 2.907 361 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 361 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 361 G C 0.444 175.395 174.900 0.084 0.000 1.115 361 G CA 0.017 45.145 45.100 0.046 0.000 0.760 361 G HN 0.887 nan 8.290 nan 0.000 0.620 362 R N 0.904 121.451 120.500 0.078 0.000 2.119 362 R HA 0.043 4.383 4.340 0.000 0.000 0.222 362 R C 1.693 178.091 176.300 0.164 0.000 1.088 362 R CA 1.931 58.111 56.100 0.132 0.000 0.984 362 R CB -0.178 30.173 30.300 0.085 0.000 0.884 362 R HN 0.483 nan 8.270 nan 0.000 0.447 363 E N 1.493 121.753 120.200 0.099 0.000 2.031 363 E HA -0.111 4.239 4.350 0.000 0.000 0.193 363 E C 1.721 178.365 176.600 0.072 0.000 0.994 363 E CA 1.550 57.993 56.400 0.072 0.000 0.800 363 E CB -0.254 29.473 29.700 0.045 0.000 0.752 363 E HN 0.382 nan 8.360 nan 0.000 0.447 364 N N -0.210 118.540 118.700 0.083 0.000 2.166 364 N HA -0.144 4.596 4.740 0.000 0.000 0.186 364 N C 1.540 177.113 175.510 0.104 0.000 1.019 364 N CA 0.649 53.744 53.050 0.074 0.000 0.856 364 N CB -0.404 38.127 38.487 0.073 0.000 0.993 364 N HN 0.143 nan 8.380 nan 0.000 0.426 365 F N 2.147 122.104 119.950 0.011 0.000 2.102 365 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 365 F C 2.039 177.846 175.800 0.012 0.000 1.105 365 F CA 1.476 59.485 58.000 0.014 0.000 1.239 365 F CB -0.263 38.748 39.000 0.017 0.000 0.991 365 F HN 0.048 nan 8.300 nan 0.000 0.474 366 E N 0.392 120.536 120.200 -0.094 0.000 2.077 366 E HA -0.205 4.145 4.350 0.000 0.000 0.193 366 E C 2.388 178.892 176.600 -0.161 0.000 0.989 366 E CA 1.705 57.993 56.400 -0.186 0.000 0.800 366 E CB -0.301 29.381 29.700 -0.030 0.000 0.746 366 E HN 0.493 nan 8.360 nan 0.000 0.452 367 I N 0.953 121.474 120.570 -0.082 0.000 2.179 367 I HA -0.285 3.885 4.170 0.000 0.000 0.242 367 I C 2.350 178.414 176.117 -0.088 0.000 1.088 367 I CA 1.037 62.299 61.300 -0.063 0.000 1.357 367 I CB -0.183 37.802 38.000 -0.025 0.000 1.051 367 I HN 0.091 nan 8.210 nan 0.000 0.409 368 L N -0.357 120.806 121.223 -0.100 0.000 2.141 368 L HA -0.218 4.122 4.340 0.000 0.000 0.209 368 L C 2.615 179.394 176.870 -0.151 0.000 1.094 368 L CA 1.145 55.927 54.840 -0.097 0.000 0.763 368 L CB -0.360 41.668 42.059 -0.051 0.000 0.908 368 L HN 0.325 nan 8.230 nan 0.000 0.437 369 M N -0.204 119.235 119.600 -0.268 0.000 2.117 369 M HA -0.262 4.218 4.480 0.000 0.000 0.262 369 M C 2.234 178.443 176.300 -0.152 0.000 1.065 369 M CA 1.860 57.002 55.300 -0.264 0.000 1.114 369 M CB 0.001 32.361 32.600 -0.401 0.000 1.361 369 M HN 0.077 nan 8.290 nan 0.000 0.408 370 K N 0.099 120.421 120.400 -0.131 0.000 2.097 370 K HA -0.090 4.230 4.320 0.000 0.000 0.205 370 K C 1.861 178.422 176.600 -0.065 0.000 1.050 370 K CA 1.210 57.447 56.287 -0.084 0.000 0.938 370 K CB -0.230 32.228 32.500 -0.069 0.000 0.718 370 K HN 0.396 nan 8.250 nan 0.000 0.442 371 L N 1.149 122.333 121.223 -0.065 0.000 2.093 371 L HA -0.167 4.173 4.340 0.000 0.000 0.208 371 L C 2.632 179.473 176.870 -0.049 0.000 1.085 371 L CA 1.189 56.000 54.840 -0.050 0.000 0.755 371 L CB -0.401 41.631 42.059 -0.044 0.000 0.904 371 L HN 0.189 nan 8.230 nan 0.000 0.435 372 K N 0.793 121.157 120.400 -0.061 0.000 2.026 372 K HA -0.221 4.099 4.320 0.000 0.000 0.208 372 K C 1.906 178.478 176.600 -0.047 0.000 1.048 372 K CA 1.673 57.928 56.287 -0.054 0.000 0.929 372 K CB 0.016 32.478 32.500 -0.063 0.000 0.713 372 K HN 0.288 nan 8.250 nan 0.000 0.439 373 E N 0.087 120.256 120.200 -0.052 0.000 2.118 373 E HA -0.151 4.199 4.350 0.000 0.000 0.195 373 E C 2.024 178.604 176.600 -0.033 0.000 0.992 373 E CA 1.602 57.977 56.400 -0.041 0.000 0.804 373 E CB 0.060 29.733 29.700 -0.045 0.000 0.741 373 E HN 0.258 nan 8.360 nan 0.000 0.458 374 S N 0.741 116.421 115.700 -0.034 0.000 2.355 374 S HA -0.104 4.366 4.470 0.000 0.000 0.222 374 S C 1.987 176.572 174.600 -0.025 0.000 1.031 374 S CA 0.676 58.860 58.200 -0.028 0.000 0.993 374 S CB -0.193 62.990 63.200 -0.028 0.000 0.859 374 S HN 0.187 nan 8.310 nan 0.000 0.453 375 L N 1.359 122.565 121.223 -0.028 0.000 2.013 375 L HA -0.208 4.132 4.340 0.000 0.000 0.212 375 L C 2.609 179.466 176.870 -0.022 0.000 1.073 375 L CA 1.517 56.342 54.840 -0.025 0.000 0.753 375 L CB -0.626 41.416 42.059 -0.030 0.000 0.890 375 L HN 0.385 nan 8.230 nan 0.000 0.432 376 E N -0.079 120.107 120.200 -0.023 0.000 2.077 376 E HA -0.232 4.118 4.350 0.000 0.000 0.193 376 E C 2.326 178.916 176.600 -0.016 0.000 0.989 376 E CA 1.087 57.476 56.400 -0.019 0.000 0.800 376 E CB -0.138 29.550 29.700 -0.020 0.000 0.746 376 E HN 0.439 nan 8.360 nan 0.000 0.452 377 L N 0.298 121.511 121.223 -0.017 0.000 2.046 377 L HA -0.167 4.173 4.340 0.000 0.000 0.208 377 L C 2.644 179.506 176.870 -0.013 0.000 1.077 377 L CA 0.942 55.773 54.840 -0.014 0.000 0.747 377 L CB -0.231 41.818 42.059 -0.015 0.000 0.896 377 L HN 0.226 nan 8.230 nan 0.000 0.432 378 M N -0.433 119.158 119.600 -0.014 0.000 2.279 378 M HA -0.213 4.267 4.480 0.000 0.000 0.264 378 M C 1.427 177.720 176.300 -0.012 0.000 1.062 378 M CA 1.667 56.959 55.300 -0.013 0.000 1.099 378 M CB 0.061 32.653 32.600 -0.015 0.000 1.394 378 M HN 0.189 nan 8.290 nan 0.000 0.426 379 E N -0.158 120.035 120.200 -0.012 0.000 2.465 379 E HA 0.212 4.562 4.350 0.000 0.000 0.191 379 E C 0.138 176.733 176.600 -0.008 0.000 1.053 379 E CA 0.048 56.441 56.400 -0.010 0.000 0.869 379 E CB 0.450 30.143 29.700 -0.011 0.000 0.977 379 E HN 0.411 nan 8.360 nan 0.000 0.483 380 L N 0.000 121.218 121.223 -0.008 0.000 0.000 380 L HA 0.000 4.340 4.340 0.000 0.000 0.000 380 L CA 0.000 nan 54.840 nan 0.000 0.000 380 L CB 0.000 nan 42.059 nan 0.000 0.000 380 L HN 0.000 nan 8.230 nan 0.000 0.000