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 1dme_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 0.513 109.313 108.800 -0.000 0.000 2.339 2 G HA2 0.132 4.092 3.960 -0.000 0.000 0.287 2 G HA3 0.132 4.092 3.960 -0.000 0.000 0.287 2 G C -0.924 173.976 174.900 -0.000 0.000 1.163 2 G CA -0.668 44.432 45.100 -0.000 0.000 0.872 2 G HN 0.086 8.376 8.290 -0.000 0.000 0.464 3 P HA 0.405 4.825 4.420 -0.000 0.000 0.331 3 P C -0.598 176.702 177.300 -0.000 0.000 1.426 3 P CA -0.461 62.639 63.100 -0.000 0.000 0.880 3 P CB 1.108 32.808 31.700 -0.000 0.000 2.175 4 C N -5.479 113.821 119.300 -0.000 0.000 2.426 4 C HA 0.256 4.716 4.460 -0.000 0.000 0.318 4 C C 1.469 176.459 174.990 -0.000 0.000 1.451 4 C CA -0.285 58.733 59.018 -0.000 0.000 2.090 4 C CB -0.200 27.540 27.740 -0.000 0.000 2.151 4 C HN -0.053 8.177 8.230 -0.000 0.000 0.608 5 C N 2.744 122.044 119.300 -0.000 0.000 3.089 5 C HA 0.213 4.830 4.460 -0.000 -0.158 0.548 5 C C -0.106 174.884 174.990 -0.000 0.000 1.205 5 C CA 0.653 59.671 59.018 -0.000 0.000 1.398 5 C CB -2.912 24.828 27.740 -0.000 0.000 1.764 5 C HN 0.103 8.333 8.230 -0.000 0.000 0.638 6 N N 0.338 119.038 118.700 -0.000 0.000 2.415 6 N HA -0.046 4.694 4.740 -0.000 0.000 0.176 6 N C -0.377 175.133 175.510 -0.000 0.000 1.042 6 N CA 1.486 54.536 53.050 -0.000 0.000 0.902 6 N CB 1.174 39.661 38.487 -0.000 0.000 0.986 6 N HN -0.219 8.093 8.380 -0.000 0.068 0.447 7 D N -2.543 117.857 120.400 -0.000 0.000 2.825 7 D HA 0.094 4.734 4.640 -0.000 0.000 0.294 7 D C -2.014 174.286 176.300 -0.000 0.000 1.651 7 D CA 0.543 54.543 54.000 -0.000 0.000 0.847 7 D CB 1.091 41.891 40.800 -0.000 0.000 1.389 7 D HN -0.049 8.290 8.370 -0.000 0.031 0.426 8 K N -1.884 118.516 120.400 -0.000 0.000 2.606 8 K HA 0.160 4.480 4.320 -0.000 0.000 0.259 8 K C -2.454 174.146 176.600 -0.000 0.000 1.001 8 K CA -0.841 55.446 56.287 -0.000 0.000 0.881 8 K CB 2.247 34.747 32.500 -0.000 0.000 1.288 8 K HN -0.810 7.440 8.250 -0.000 0.000 0.452 9 C N 6.853 126.153 119.300 -0.000 0.000 2.322 9 C HA 0.248 4.708 4.460 -0.000 0.000 0.343 9 C C 0.396 175.386 174.990 -0.000 0.000 1.190 9 C CA -0.961 58.057 59.018 -0.000 0.000 1.704 9 C CB -1.554 26.186 27.740 -0.000 0.000 2.293 9 C HN 0.498 8.728 8.230 -0.000 0.000 0.523 10 V N 5.750 125.664 119.914 -0.000 0.000 2.982 10 V HA 0.406 4.526 4.120 -0.000 0.000 0.368 10 V C -0.500 175.594 176.094 -0.000 0.000 1.350 10 V CA -1.916 60.384 62.300 -0.000 0.000 1.251 10 V CB -2.228 29.595 31.823 -0.000 0.000 1.284 10 V HN 0.078 8.268 8.190 -0.000 0.000 0.533 11 C N 1.145 120.445 119.300 -0.000 0.000 2.507 11 C HA -0.167 4.293 4.460 -0.000 0.000 0.280 11 C C 1.226 176.216 174.990 -0.000 0.000 1.345 11 C CA 1.712 60.730 59.018 -0.000 0.000 1.736 11 C CB -0.977 26.763 27.740 -0.000 0.000 2.060 11 C HN -0.122 8.036 8.230 -0.000 0.072 0.498 12 Q N -1.151 118.649 119.800 -0.000 0.000 2.308 12 Q HA -0.291 4.049 4.340 -0.000 0.000 0.209 12 Q C -0.249 175.751 176.000 -0.000 0.000 0.985 12 Q CA 2.726 58.529 55.803 -0.000 0.000 0.881 12 Q CB 0.115 28.852 28.738 -0.000 0.000 0.917 12 Q HN 0.446 8.716 8.270 -0.000 0.000 0.443 13 E N -2.286 117.914 120.200 -0.000 0.000 3.471 13 E HA -0.016 4.334 4.350 -0.000 0.000 0.253 13 E C -0.461 176.139 176.600 -0.000 0.000 1.036 13 E CA 0.008 56.408 56.400 -0.000 0.000 0.924 13 E CB 0.670 30.370 29.700 -0.000 0.000 3.088 13 E HN -0.243 8.061 8.360 -0.000 0.055 0.570 14 G N -1.208 107.592 108.800 -0.000 0.000 5.542 14 G HA2 0.166 4.126 3.960 -0.000 0.000 0.207 14 G HA3 0.166 4.126 3.960 -0.000 0.000 0.207 14 G C -0.445 174.455 174.900 -0.000 0.000 0.764 14 G CA -0.226 44.874 45.100 -0.000 0.000 0.692 14 G HN -0.302 7.988 8.290 -0.000 0.000 0.330 15 G N -0.274 108.526 108.800 -0.000 0.000 2.838 15 G HA2 0.247 4.207 3.960 -0.000 0.000 0.210 15 G HA3 0.247 4.207 3.960 -0.000 0.000 0.210 15 G C -0.198 174.702 174.900 -0.000 0.000 1.153 15 G CA -0.502 44.599 45.100 -0.000 0.000 0.778 15 G HN -0.456 7.834 8.290 -0.000 0.000 0.539 16 C N -2.313 116.987 119.300 -0.000 0.000 2.950 16 C HA -0.260 4.200 4.460 -0.000 0.000 0.268 16 C C -0.210 174.780 174.990 -0.000 0.000 1.447 16 C CA 1.385 60.403 59.018 -0.000 0.000 1.952 16 C CB -0.470 27.270 27.740 -0.000 0.000 2.092 16 C HN -0.435 7.753 8.230 -0.000 0.042 0.673 17 K N -0.575 119.825 120.400 -0.000 0.000 2.308 17 K HA 0.135 4.455 4.320 -0.000 0.000 0.268 17 K C -0.933 175.667 176.600 -0.000 0.000 0.992 17 K CA -1.044 55.243 56.287 -0.000 0.000 0.836 17 K CB 2.171 34.671 32.500 -0.000 0.000 1.507 17 K HN -0.033 8.217 8.250 -0.000 0.000 0.394 18 A N 0.627 123.447 122.820 -0.000 0.000 2.734 18 A HA 0.117 4.437 4.320 -0.000 0.000 0.279 18 A C -0.593 176.991 177.584 -0.000 0.000 1.386 18 A CA 0.797 52.834 52.037 -0.000 0.000 0.987 18 A CB -0.862 18.138 19.000 -0.000 0.000 1.041 18 A HN 0.402 8.552 8.150 -0.000 0.000 0.569 19 G N -2.554 106.246 108.800 -0.000 0.000 4.485 19 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.238 19 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.238 19 G C -1.740 173.160 174.900 -0.000 0.000 1.216 19 G CA 0.139 45.239 45.100 -0.000 0.000 0.611 19 G HN -0.412 7.770 8.290 -0.000 0.108 0.422 20 C N 3.978 123.278 119.300 -0.000 0.000 2.428 20 C HA 0.180 4.640 4.460 -0.000 0.000 0.362 20 C C 0.726 175.716 174.990 -0.000 0.000 1.114 20 C CA -0.618 58.400 59.018 -0.000 0.000 1.473 20 C CB -2.182 25.558 27.740 -0.000 0.000 2.003 20 C HN 0.422 8.652 8.230 -0.000 0.000 0.526 21 Q N 6.391 126.191 119.800 -0.000 0.000 2.212 21 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 21 Q C -0.314 175.686 176.000 -0.000 0.000 0.950 21 Q CA 1.375 57.178 55.803 -0.000 0.000 0.863 21 Q CB 0.422 29.160 28.738 -0.000 0.000 0.944 21 Q HN 0.164 8.434 8.270 -0.000 0.000 0.465 22 C N 1.516 120.816 119.300 -0.000 0.000 2.592 22 C HA -0.071 4.389 4.460 -0.000 0.000 0.408 22 C C 1.353 176.343 174.990 -0.000 0.000 1.436 22 C CA 0.612 59.630 59.018 -0.000 0.000 1.595 22 C CB -0.863 26.878 27.740 -0.000 0.000 2.487 22 C HN -0.001 8.213 8.230 -0.000 0.016 0.610 23 T N 6.695 121.249 114.554 -0.000 0.000 3.144 23 T HA -0.010 4.340 4.350 -0.000 0.000 0.249 23 T C 0.226 174.926 174.700 -0.000 0.000 1.089 23 T CA -0.073 62.027 62.100 -0.000 0.000 0.989 23 T CB -0.630 68.238 68.868 -0.000 0.000 0.992 23 T HN 0.330 8.570 8.240 -0.000 0.000 0.540 24 S N 1.593 117.293 115.700 -0.000 0.000 2.474 24 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 24 S C 0.191 174.791 174.600 -0.000 0.000 0.997 24 S CA 1.288 59.488 58.200 -0.000 0.000 0.949 24 S CB 0.380 63.580 63.200 -0.000 0.000 0.766 24 S HN -0.304 7.921 8.310 -0.000 0.085 0.517 25 C N -1.399 117.901 119.300 -0.000 0.000 2.446 25 C HA 0.372 4.832 4.460 -0.000 0.000 0.386 25 C C -1.035 173.955 174.990 -0.000 0.000 2.622 25 C CA -2.360 56.658 59.018 -0.000 0.000 1.823 25 C CB 1.898 29.638 27.740 -0.000 0.000 2.233 25 C HN -0.447 7.744 8.230 -0.000 0.039 0.404 26 R N 1.044 121.544 120.500 -0.000 0.000 2.718 26 R HA 0.324 4.664 4.340 -0.000 0.000 0.307 26 R C -0.687 175.613 176.300 -0.000 0.000 1.244 26 R CA -0.408 55.692 56.100 -0.000 0.000 1.348 26 R CB -1.006 29.294 30.300 -0.000 0.000 1.304 26 R HN 0.289 8.559 8.270 -0.000 0.000 0.663 27 C N -0.202 119.098 119.300 -0.000 0.000 2.504 27 C HA -0.228 4.232 4.460 -0.000 0.000 0.285 27 C C 0.746 175.736 174.990 -0.000 0.000 1.225 27 C CA 1.313 60.331 59.018 -0.000 0.000 1.755 27 C CB -0.052 27.688 27.740 -0.000 0.000 2.065 27 C HN 0.423 8.598 8.230 -0.000 0.054 0.452 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