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 1dmf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PGPCCNDKCV CQEGGCKAGC QCTSCRCS 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 1 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 G N 1.110 109.910 108.800 -0.000 0.000 2.857 2 G HA2 0.359 4.319 3.960 -0.000 0.000 0.217 2 G HA3 0.359 4.319 3.960 -0.000 0.000 0.217 2 G C -2.599 172.301 174.900 -0.000 0.000 1.357 2 G CA -0.778 44.322 45.100 -0.000 0.000 1.033 2 G HN 0.042 8.332 8.290 -0.000 0.000 0.571 3 P HA 0.301 4.721 4.420 -0.000 0.000 0.318 3 P C -0.793 176.507 177.300 -0.000 0.000 1.309 3 P CA -0.889 62.211 63.100 -0.000 0.000 0.736 3 P CB 1.656 33.356 31.700 -0.000 0.000 1.440 4 C N -6.152 113.148 119.300 -0.000 0.000 2.587 4 C HA 0.131 4.591 4.460 -0.000 0.000 0.287 4 C C 1.796 176.786 174.990 -0.000 0.000 1.374 4 C CA -0.028 58.990 59.018 -0.000 0.000 1.770 4 C CB -0.536 27.204 27.740 -0.000 0.000 2.137 4 C HN -0.242 7.988 8.230 -0.000 0.000 0.550 5 C N 2.209 121.509 119.300 -0.000 0.000 2.882 5 C HA 0.093 4.731 4.460 -0.000 -0.178 0.492 5 C C -0.609 174.381 174.990 -0.000 0.000 1.279 5 C CA 0.741 59.759 59.018 -0.000 0.000 1.551 5 C CB -3.161 24.579 27.740 -0.000 0.000 2.037 5 C HN 0.246 8.476 8.230 -0.000 0.000 0.625 6 N N 0.165 118.865 118.700 -0.000 0.000 2.395 6 N HA -0.064 4.676 4.740 -0.000 0.000 0.175 6 N C 0.051 175.561 175.510 -0.000 0.000 1.029 6 N CA 1.914 54.964 53.050 -0.000 0.000 0.897 6 N CB 0.976 39.463 38.487 -0.000 0.000 0.991 6 N HN -0.308 7.993 8.380 -0.000 0.079 0.441 7 D N -3.217 117.183 120.400 -0.000 0.000 2.825 7 D HA 0.038 4.678 4.640 -0.000 0.000 0.294 7 D C -2.058 174.242 176.300 -0.000 0.000 1.651 7 D CA 1.039 55.039 54.000 -0.000 0.000 0.847 7 D CB 0.568 41.368 40.800 -0.000 0.000 1.389 7 D HN -0.267 8.076 8.370 -0.000 0.027 0.426 8 K N -2.880 117.520 120.400 -0.000 0.000 2.793 8 K HA 0.093 4.413 4.320 -0.000 0.000 0.269 8 K C -2.216 174.384 176.600 -0.000 0.000 1.124 8 K CA -0.677 55.610 56.287 -0.000 0.000 1.074 8 K CB 0.914 33.414 32.500 -0.000 0.000 1.322 8 K HN -0.606 7.644 8.250 -0.000 0.000 0.532 9 C N 5.376 124.676 119.300 -0.000 0.000 2.693 9 C HA -0.044 4.416 4.460 -0.000 0.000 0.393 9 C C 0.951 175.941 174.990 -0.000 0.000 1.348 9 C CA 0.173 59.191 59.018 -0.000 0.000 1.508 9 C CB -2.221 25.519 27.740 -0.000 0.000 2.295 9 C HN 0.541 8.771 8.230 -0.000 0.000 0.605 10 V N 5.968 125.882 119.914 -0.000 0.000 3.170 10 V HA 0.329 4.449 4.120 -0.000 0.000 0.354 10 V C -0.385 175.709 176.094 -0.000 0.000 1.350 10 V CA -0.878 61.422 62.300 -0.000 0.000 1.244 10 V CB -1.667 30.155 31.823 -0.000 0.000 1.222 10 V HN 0.075 8.265 8.190 -0.000 0.000 0.478 11 C N 0.638 119.938 119.300 -0.000 0.000 2.504 11 C HA -0.139 4.321 4.460 -0.000 0.000 0.279 11 C C 1.336 176.326 174.990 -0.000 0.000 1.358 11 C CA 1.713 60.731 59.018 -0.000 0.000 1.747 11 C CB -1.204 26.535 27.740 -0.000 0.000 2.037 11 C HN 0.120 8.268 8.230 -0.000 0.082 0.503 12 Q N -1.500 118.300 119.800 -0.000 0.000 2.325 12 Q HA -0.289 4.051 4.340 -0.000 0.000 0.211 12 Q C 0.317 176.317 176.000 -0.000 0.000 0.988 12 Q CA 2.532 58.335 55.803 -0.000 0.000 0.887 12 Q CB 0.116 28.854 28.738 -0.000 0.000 0.915 12 Q HN 0.218 8.488 8.270 -0.000 0.000 0.440 13 E N -2.396 117.804 120.200 -0.000 0.000 3.190 13 E HA 0.025 4.375 4.350 -0.000 0.000 0.249 13 E C -0.358 176.242 176.600 -0.000 0.000 1.067 13 E CA 0.030 56.430 56.400 -0.000 0.000 0.919 13 E CB 1.402 31.102 29.700 -0.000 0.000 3.128 13 E HN -0.754 7.555 8.360 -0.000 0.051 0.585 14 G N -1.484 107.316 108.800 -0.000 0.000 5.542 14 G HA2 0.224 4.184 3.960 -0.000 0.000 0.207 14 G HA3 0.224 4.184 3.960 -0.000 0.000 0.207 14 G C -0.278 174.622 174.900 -0.000 0.000 0.764 14 G CA -0.245 44.855 45.100 -0.000 0.000 0.692 14 G HN -0.287 8.003 8.290 -0.000 0.000 0.330 15 G N -0.223 108.577 108.800 -0.000 0.000 2.777 15 G HA2 0.247 4.207 3.960 -0.000 0.000 0.211 15 G HA3 0.247 4.207 3.960 -0.000 0.000 0.211 15 G C -0.134 174.766 174.900 -0.000 0.000 1.149 15 G CA -0.515 44.585 45.100 -0.000 0.000 0.785 15 G HN -0.353 7.937 8.290 -0.000 0.000 0.536 16 C N -1.715 117.585 119.300 -0.000 0.000 2.950 16 C HA -0.205 4.255 4.460 -0.000 0.000 0.268 16 C C -0.107 174.883 174.990 -0.000 0.000 1.447 16 C CA 1.424 60.442 59.018 -0.000 0.000 1.952 16 C CB -0.484 27.256 27.740 -0.000 0.000 2.092 16 C HN -0.474 7.718 8.230 -0.000 0.039 0.673 17 K N -1.241 119.159 120.400 -0.000 0.000 2.395 17 K HA 0.089 4.409 4.320 -0.000 0.000 0.272 17 K C -0.655 175.945 176.600 -0.000 0.000 0.984 17 K CA -0.132 56.155 56.287 -0.000 0.000 0.816 17 K CB 0.432 32.932 32.500 -0.000 0.000 1.504 17 K HN -0.322 7.928 8.250 -0.000 0.000 0.375 18 A N -0.182 122.638 122.820 -0.000 0.000 2.728 18 A HA 0.168 4.488 4.320 -0.000 0.000 0.258 18 A C -0.498 177.086 177.584 -0.000 0.000 1.454 18 A CA -0.030 52.007 52.037 -0.000 0.000 1.146 18 A CB -1.520 17.480 19.000 -0.000 0.000 0.985 18 A HN 0.356 8.506 8.150 -0.000 0.000 0.603 19 G N -2.366 106.434 108.800 -0.000 0.000 4.775 19 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.222 19 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.222 19 G C -2.091 172.809 174.900 -0.000 0.000 0.974 19 G CA 0.580 45.680 45.100 -0.000 0.000 0.614 19 G HN -0.591 7.590 8.290 -0.000 0.109 0.427 20 C N 2.416 121.716 119.300 -0.000 0.000 2.289 20 C HA 0.444 4.904 4.460 -0.000 0.000 0.340 20 C C 0.217 175.207 174.990 -0.000 0.000 1.152 20 C CA -0.834 58.184 59.018 -0.000 0.000 1.650 20 C CB -2.393 25.347 27.740 -0.000 0.000 2.203 20 C HN 0.446 8.676 8.230 -0.000 0.000 0.511 21 Q N 5.429 125.229 119.800 -0.000 0.000 2.373 21 Q HA 0.002 4.342 4.340 -0.000 0.000 0.210 21 Q C 0.153 176.153 176.000 -0.000 0.000 0.913 21 Q CA 0.048 55.851 55.803 -0.000 0.000 0.911 21 Q CB 0.101 28.839 28.738 -0.000 0.000 1.040 21 Q HN 0.716 8.986 8.270 -0.000 0.000 0.521 22 C N 1.241 120.541 119.300 -0.000 0.000 2.867 22 C HA -0.180 4.280 4.460 -0.000 0.000 0.385 22 C C 0.513 175.503 174.990 -0.000 0.000 1.270 22 C CA 0.756 59.774 59.018 -0.000 0.000 2.000 22 C CB -0.287 27.453 27.740 -0.000 0.000 2.664 22 C HN -0.025 8.205 8.230 -0.000 0.000 0.730 23 T N 2.829 117.383 114.554 -0.000 0.000 3.732 23 T HA 0.188 4.538 4.350 -0.000 0.000 0.234 23 T C -0.960 173.740 174.700 -0.000 0.000 1.146 23 T CA 0.976 63.076 62.100 -0.000 0.000 1.454 23 T CB -0.051 68.817 68.868 -0.000 0.000 0.910 23 T HN 0.059 8.299 8.240 -0.000 0.000 0.640 24 S N 1.877 117.577 115.700 -0.000 0.000 3.101 24 S HA 0.159 4.629 4.470 -0.000 0.000 0.252 24 S C -1.638 172.962 174.600 -0.000 0.000 0.920 24 S CA 0.905 59.105 58.200 -0.000 0.000 1.158 24 S CB 0.550 63.750 63.200 -0.000 0.000 1.125 24 S HN 0.149 8.459 8.310 -0.000 0.000 0.608 25 C N -0.938 118.362 119.300 -0.000 0.000 2.716 25 C HA 0.349 4.809 4.460 -0.000 0.000 0.366 25 C C -0.418 174.572 174.990 -0.000 0.000 1.073 25 C CA -1.603 57.415 59.018 -0.000 0.000 1.260 25 C CB 2.747 30.487 27.740 -0.000 0.000 1.755 25 C HN -0.614 7.616 8.230 -0.000 0.000 0.475 26 R N 4.191 124.691 120.500 -0.000 0.000 3.266 26 R HA 0.116 4.456 4.340 -0.000 0.000 0.224 26 R C -0.140 176.160 176.300 -0.000 0.000 1.525 26 R CA 0.092 56.192 56.100 -0.000 0.000 1.364 26 R CB -1.299 29.001 30.300 -0.000 0.000 1.276 26 R HN 0.493 8.763 8.270 -0.000 0.000 0.660 27 C N 3.787 123.087 119.300 -0.000 0.000 2.437 27 C HA -0.204 4.256 4.460 -0.000 0.000 0.284 27 C C 0.559 175.549 174.990 -0.000 0.000 1.208 27 C CA 1.439 60.457 59.018 -0.000 0.000 1.764 27 C CB -0.112 27.628 27.740 -0.000 0.000 2.039 27 C HN 0.211 8.397 8.230 -0.000 0.044 0.444 28 S N 0.000 115.700 115.700 -0.000 0.000 2.498 28 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 28 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 28 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 28 S HN 0.000 8.310 8.310 -0.000 0.000 0.517