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 2wtt_1_M DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILXKLK ESLELXELV 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 0.000 176.116 176.300 -0.307 0.000 2.045 353 D CA 0.000 53.895 54.000 -0.174 0.000 0.868 353 D CB 0.000 40.661 40.800 -0.231 0.000 0.688 354 T N 1.647 115.926 114.554 -0.458 0.000 2.797 354 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 354 T C -0.746 173.622 174.700 -0.553 0.000 0.991 354 T CA -0.382 61.523 62.100 -0.324 0.000 0.979 354 T CB 0.498 69.297 68.868 -0.115 0.000 0.943 354 T HN 0.147 nan 8.240 nan 0.000 0.444 355 Y N 1.181 121.511 120.300 0.051 0.000 2.602 355 Y HA 0.654 5.203 4.550 -0.000 0.000 0.342 355 Y C -0.334 175.625 175.900 0.098 0.000 1.029 355 Y CA -1.572 56.545 58.100 0.029 0.000 1.080 355 Y CB 1.358 39.789 38.460 -0.048 0.000 1.284 355 Y HN 0.746 nan 8.280 nan 0.000 0.485 356 Y N 0.746 121.152 120.300 0.177 0.000 2.598 356 Y HA 0.893 5.443 4.550 -0.000 0.000 0.340 356 Y C -1.435 174.528 175.900 0.105 0.000 1.038 356 Y CA -1.980 56.190 58.100 0.117 0.000 1.100 356 Y CB 1.690 40.194 38.460 0.073 0.000 1.281 356 Y HN 0.617 nan 8.280 nan 0.000 0.488 357 L N 0.744 122.085 121.223 0.196 0.000 2.472 357 L HA 0.577 4.916 4.340 -0.000 0.000 0.260 357 L C -1.391 175.594 176.870 0.191 0.000 0.963 357 L CA -1.037 53.856 54.840 0.088 0.000 0.829 357 L CB 2.514 44.587 42.059 0.023 0.000 1.348 357 L HN 0.936 nan 8.230 nan 0.000 0.408 358 Q N 2.158 122.050 119.800 0.154 0.000 2.259 358 Q HA 0.590 4.930 4.340 -0.000 0.000 0.249 358 Q C -1.621 174.430 176.000 0.085 0.000 0.914 358 Q CA -0.500 55.375 55.803 0.120 0.000 0.904 358 Q CB 2.235 31.035 28.738 0.104 0.000 1.213 358 Q HN 0.699 nan 8.270 nan 0.000 0.428 359 V N 4.460 124.416 119.914 0.071 0.000 2.735 359 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 359 V C -1.255 174.862 176.094 0.039 0.000 1.061 359 V CA -0.856 61.491 62.300 0.079 0.000 0.913 359 V CB 2.042 33.963 31.823 0.163 0.000 1.005 359 V HN 0.924 nan 8.190 nan 0.000 0.428 360 R N 4.277 124.801 120.500 0.040 0.000 2.229 360 R HA 0.641 4.981 4.340 -0.000 0.000 0.328 360 R C 0.009 176.331 176.300 0.037 0.000 1.009 360 R CA 0.707 56.821 56.100 0.024 0.000 0.864 360 R CB 0.930 31.242 30.300 0.020 0.000 1.085 360 R HN 1.603 nan 8.270 nan 0.000 0.453 361 G N 3.073 111.888 108.800 0.027 0.000 3.039 361 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 361 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 361 G C 0.112 175.067 174.900 0.091 0.000 1.066 361 G CA -0.074 45.052 45.100 0.044 0.000 0.774 361 G HN 0.790 nan 8.290 nan 0.000 0.591 362 R N 0.870 121.423 120.500 0.088 0.000 2.080 362 R HA -0.090 4.250 4.340 -0.000 0.000 0.236 362 R C 2.788 179.197 176.300 0.182 0.000 1.137 362 R CA 2.584 58.784 56.100 0.166 0.000 0.943 362 R CB -0.430 29.941 30.300 0.119 0.000 0.846 362 R HN 0.915 nan 8.270 nan 0.000 0.431 363 E N 0.709 120.971 120.200 0.103 0.000 2.114 363 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 363 E C 1.555 178.199 176.600 0.073 0.000 1.008 363 E CA 1.958 58.401 56.400 0.071 0.000 0.810 363 E CB -0.599 29.128 29.700 0.045 0.000 0.739 363 E HN 0.576 nan 8.360 nan 0.000 0.456 364 N N -0.397 118.358 118.700 0.093 0.000 2.084 364 N HA -0.068 4.671 4.740 -0.000 0.000 0.190 364 N C 1.555 177.138 175.510 0.122 0.000 1.030 364 N CA 1.633 54.736 53.050 0.088 0.000 0.849 364 N CB -0.833 37.707 38.487 0.088 0.000 1.012 364 N HN 0.497 nan 8.380 nan 0.000 0.423 365 F N 1.973 121.930 119.950 0.011 0.000 2.134 365 F HA -0.096 4.431 4.527 0.000 0.000 0.299 365 F C 2.209 178.017 175.800 0.013 0.000 1.097 365 F CA 1.349 59.357 58.000 0.014 0.000 1.264 365 F CB -0.319 38.691 39.000 0.016 0.000 1.001 365 F HN 0.002 nan 8.300 nan 0.000 0.479 366 E N -0.102 120.036 120.200 -0.105 0.000 2.072 366 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 366 E C 2.368 178.868 176.600 -0.166 0.000 0.985 366 E CA 1.851 58.123 56.400 -0.214 0.000 0.801 366 E CB -0.238 29.431 29.700 -0.052 0.000 0.750 366 E HN 0.314 nan 8.360 nan 0.000 0.452 367 I N 0.714 121.237 120.570 -0.080 0.000 2.286 367 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 367 I C 1.507 177.576 176.117 -0.079 0.000 1.115 367 I CA 0.586 61.850 61.300 -0.060 0.000 1.392 367 I CB -0.817 37.169 38.000 -0.023 0.000 1.065 367 I HN 0.128 nan 8.210 nan 0.000 0.418 371 L N 1.681 122.866 121.223 -0.063 0.000 2.217 371 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 371 L C 2.728 179.578 176.870 -0.032 0.000 1.107 371 L CA 1.868 56.683 54.840 -0.041 0.000 0.783 371 L CB 0.127 42.165 42.059 -0.036 0.000 0.919 371 L HN 0.583 nan 8.230 nan 0.000 0.442 372 K N 0.800 121.177 120.400 -0.038 0.000 2.007 372 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 372 K C 1.945 178.537 176.600 -0.015 0.000 1.047 372 K CA 1.600 57.876 56.287 -0.018 0.000 0.937 372 K CB -0.152 32.341 32.500 -0.011 0.000 0.718 372 K HN 0.235 nan 8.250 nan 0.000 0.438 373 E N 0.582 120.766 120.200 -0.027 0.000 2.130 373 E HA -0.212 4.137 4.350 -0.000 0.000 0.196 373 E C 1.966 178.556 176.600 -0.016 0.000 0.998 373 E CA 1.551 57.939 56.400 -0.020 0.000 0.806 373 E CB -0.094 29.587 29.700 -0.031 0.000 0.738 373 E HN 0.420 nan 8.360 nan 0.000 0.459 374 S N -0.107 115.581 115.700 -0.020 0.000 2.368 374 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 374 S C 2.055 176.649 174.600 -0.010 0.000 1.029 374 S CA 0.812 59.002 58.200 -0.016 0.000 0.988 374 S CB -0.225 62.963 63.200 -0.020 0.000 0.838 374 S HN 0.335 nan 8.310 nan 0.000 0.462 375 L N 0.821 122.039 121.223 -0.009 0.000 2.109 375 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 375 L C 2.791 179.663 176.870 0.003 0.000 1.086 375 L CA 1.425 56.263 54.840 -0.003 0.000 0.760 375 L CB -0.422 41.635 42.059 -0.004 0.000 0.910 375 L HN 0.386 nan 8.230 nan 0.000 0.437 376 E N -0.277 119.927 120.200 0.006 0.000 2.152 376 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 376 E C 0.916 177.521 176.600 0.008 0.000 0.983 376 E CA 0.247 56.654 56.400 0.012 0.000 0.818 376 E CB 0.182 29.892 29.700 0.016 0.000 0.758 376 E HN 0.355 nan 8.360 nan 0.000 0.467 380 L N 1.400 122.627 121.223 0.005 0.000 2.851 380 L HA 0.426 4.766 4.340 -0.000 0.000 0.237 380 L C -0.136 176.736 176.870 0.003 0.000 1.257 380 L CA -0.050 54.792 54.840 0.005 0.000 1.061 380 L CB 0.177 42.239 42.059 0.004 0.000 1.372 380 L HN -0.116 nan 8.230 nan 0.000 0.493 381 V N 0.000 119.916 119.914 0.003 0.000 0.000 381 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 381 V CA 0.000 62.301 62.300 0.001 0.000 0.000 381 V CB 0.000 31.823 31.823 0.000 0.000 0.000 381 V HN 0.000 nan 8.190 nan 0.000 0.000