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 1vyt_1_E DATA FIRST_RESID 422 DATA SEQUENCE QKLREKQQLE EDLKGYLDWI TQAED 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 422 Q HA 0.000 nan 4.340 nan 0.000 0.214 422 Q C 0.000 176.002 176.000 0.003 0.000 1.003 422 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 422 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 423 K N 1.956 122.358 120.400 0.003 0.000 3.898 423 K HA -0.141 4.179 4.320 -0.000 0.000 0.282 423 K C 0.458 177.061 176.600 0.004 0.000 1.014 423 K CA 0.557 56.846 56.287 0.003 0.000 0.848 423 K CB -1.671 30.831 32.500 0.004 0.000 1.469 423 K HN 0.650 nan 8.250 nan 0.000 0.446 424 L N 0.207 121.432 121.223 0.003 0.000 2.450 424 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 424 L C 2.367 179.239 176.870 0.004 0.000 1.149 424 L CA 1.638 56.480 54.840 0.003 0.000 0.816 424 L CB -0.270 41.790 42.059 0.003 0.000 0.932 424 L HN 0.386 nan 8.230 nan 0.000 0.449 425 R N 0.493 120.995 120.500 0.004 0.000 2.119 425 R HA -0.097 4.243 4.340 -0.000 0.000 0.222 425 R C 1.935 178.238 176.300 0.005 0.000 1.088 425 R CA 1.029 57.131 56.100 0.004 0.000 0.984 425 R CB -0.050 30.252 30.300 0.004 0.000 0.884 425 R HN 0.328 nan 8.270 nan 0.000 0.447 426 E N 0.512 120.716 120.200 0.006 0.000 2.072 426 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 426 E C 1.701 178.307 176.600 0.009 0.000 0.985 426 E CA 1.165 57.570 56.400 0.008 0.000 0.801 426 E CB -0.014 29.691 29.700 0.008 0.000 0.750 426 E HN 0.311 nan 8.360 nan 0.000 0.452 427 K N 0.988 121.393 120.400 0.007 0.000 2.057 427 K HA -0.266 4.054 4.320 -0.000 0.000 0.207 427 K C 2.309 178.913 176.600 0.007 0.000 1.049 427 K CA 1.573 57.864 56.287 0.007 0.000 0.931 427 K CB 0.045 32.548 32.500 0.006 0.000 0.714 427 K HN -0.093 nan 8.250 nan 0.000 0.440 428 Q N 1.100 120.903 119.800 0.005 0.000 2.050 428 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 428 Q C 1.934 177.936 176.000 0.003 0.000 0.980 428 Q CA 1.901 57.706 55.803 0.003 0.000 0.840 428 Q CB -0.144 28.595 28.738 0.002 0.000 0.898 428 Q HN 0.394 nan 8.270 nan 0.000 0.424 429 Q N -0.596 119.207 119.800 0.005 0.000 2.096 429 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 429 Q C 2.077 178.083 176.000 0.010 0.000 0.982 429 Q CA 1.500 57.306 55.803 0.006 0.000 0.850 429 Q CB -0.251 28.493 28.738 0.010 0.000 0.901 429 Q HN 0.420 nan 8.270 nan 0.000 0.422 430 L N 1.053 122.286 121.223 0.016 0.000 2.046 430 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 430 L C 1.778 178.660 176.870 0.021 0.000 1.077 430 L CA 1.816 56.670 54.840 0.024 0.000 0.747 430 L CB -0.167 41.904 42.059 0.021 0.000 0.896 430 L HN 0.138 nan 8.230 nan 0.000 0.432 431 E N -0.580 119.627 120.200 0.012 0.000 2.106 431 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 431 E C 2.048 178.649 176.600 0.001 0.000 0.984 431 E CA 1.450 57.855 56.400 0.009 0.000 0.806 431 E CB -0.088 29.616 29.700 0.006 0.000 0.750 431 E HN 0.632 nan 8.360 nan 0.000 0.458 432 E N 0.629 120.824 120.200 -0.008 0.000 2.072 432 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 432 E C 1.654 178.218 176.600 -0.061 0.000 0.985 432 E CA 1.063 57.446 56.400 -0.028 0.000 0.801 432 E CB 0.092 29.774 29.700 -0.030 0.000 0.750 432 E HN 0.191 nan 8.360 nan 0.000 0.452 433 D N 0.799 121.166 120.400 -0.055 0.000 2.117 433 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 433 D C 2.073 178.348 176.300 -0.041 0.000 0.982 433 D CA 0.600 54.527 54.000 -0.122 0.000 0.828 433 D CB -0.249 40.562 40.800 0.018 0.000 0.967 433 D HN 0.103 nan 8.370 nan 0.000 0.464 434 L N 0.703 121.961 121.223 0.057 0.000 2.012 434 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 434 L C 2.479 179.392 176.870 0.072 0.000 1.073 434 L CA 1.399 56.297 54.840 0.096 0.000 0.748 434 L CB -0.176 41.920 42.059 0.061 0.000 0.891 434 L HN 0.007 nan 8.230 nan 0.000 0.431 435 K N -0.493 119.924 120.400 0.029 0.000 2.032 435 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 435 K C 1.924 178.543 176.600 0.031 0.000 1.048 435 K CA 1.581 57.884 56.287 0.026 0.000 0.927 435 K CB -0.366 32.139 32.500 0.008 0.000 0.712 435 K HN 0.378 nan 8.250 nan 0.000 0.441 436 G N -0.190 108.596 108.800 -0.024 0.000 2.433 436 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 436 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 436 G C 1.305 176.262 174.900 0.095 0.000 1.186 436 G CA 0.946 46.028 45.100 -0.030 0.000 0.779 436 G HN 0.408 nan 8.290 nan 0.000 0.543 437 Y N 0.339 120.709 120.300 0.117 0.000 2.274 437 Y HA 0.022 4.572 4.550 0.000 0.000 0.290 437 Y C 2.775 178.715 175.900 0.067 0.000 1.145 437 Y CA 0.144 58.286 58.100 0.070 0.000 1.203 437 Y CB -0.058 38.361 38.460 -0.069 0.000 0.984 437 Y HN 0.078 nan 8.280 nan 0.000 0.533 438 L N -0.335 121.011 121.223 0.205 0.000 2.093 438 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 438 L C 2.017 178.978 176.870 0.151 0.000 1.085 438 L CA 1.574 56.495 54.840 0.135 0.000 0.755 438 L CB -0.422 41.690 42.059 0.088 0.000 0.904 438 L HN 0.212 nan 8.230 nan 0.000 0.435 439 D N -0.575 119.920 120.400 0.158 0.000 2.144 439 D HA -0.264 4.376 4.640 -0.000 0.000 0.200 439 D C 2.005 178.438 176.300 0.222 0.000 0.978 439 D CA 0.800 54.886 54.000 0.143 0.000 0.833 439 D CB -0.080 40.780 40.800 0.100 0.000 0.961 439 D HN 0.330 nan 8.370 nan 0.000 0.470 440 W N 1.347 122.685 121.300 0.064 0.000 2.335 440 W HA -0.138 4.522 4.660 -0.000 0.000 0.311 440 W C 1.863 178.418 176.519 0.059 0.000 1.213 440 W CA 1.049 58.439 57.345 0.075 0.000 1.274 440 W CB -0.881 28.666 29.460 0.145 0.000 1.148 440 W HN 0.094 nan 8.180 nan 0.000 0.498 441 I N 0.049 120.829 120.570 0.350 0.000 2.252 441 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 441 I C 2.393 178.599 176.117 0.148 0.000 1.102 441 I CA 1.753 63.169 61.300 0.192 0.000 1.385 441 I CB -0.964 37.080 38.000 0.074 0.000 1.064 441 I HN -0.161 nan 8.210 nan 0.000 0.414 442 T N -0.311 114.320 114.554 0.129 0.000 2.867 442 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 442 T C 1.869 176.619 174.700 0.083 0.000 1.057 442 T CA 1.194 63.346 62.100 0.087 0.000 1.136 442 T CB -0.087 68.824 68.868 0.071 0.000 0.874 442 T HN 0.330 nan 8.240 nan 0.000 0.466 443 Q N -0.032 119.830 119.800 0.104 0.000 2.224 443 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 443 Q C 2.304 178.346 176.000 0.070 0.000 0.970 443 Q CA 1.180 57.025 55.803 0.070 0.000 0.865 443 Q CB -0.111 28.656 28.738 0.048 0.000 0.922 443 Q HN 0.535 nan 8.270 nan 0.000 0.445 444 A N 0.466 123.351 122.820 0.109 0.000 2.119 444 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 444 A C 1.123 178.746 177.584 0.065 0.000 1.152 444 A CA 0.559 52.653 52.037 0.096 0.000 0.708 444 A CB -0.050 19.034 19.000 0.139 0.000 0.805 444 A HN 0.317 nan 8.150 nan 0.000 0.460 445 E N 0.678 120.914 120.200 0.061 0.000 2.382 445 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 445 E C -0.769 175.851 176.600 0.033 0.000 1.125 445 E CA 0.086 56.512 56.400 0.043 0.000 0.929 445 E CB -0.101 29.624 29.700 0.041 0.000 1.053 445 E HN 0.587 nan 8.360 nan 0.000 0.475 446 D N 0.000 120.420 120.400 0.033 0.000 0.000 446 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 446 D CA 0.000 54.014 54.000 0.023 0.000 0.000 446 D CB 0.000 40.812 40.800 0.021 0.000 0.000 446 D HN 0.000 nan 8.370 nan 0.000 0.000