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 1mrb_1_A DATA FIRST_RESID 31 DATA SEQUENCE KSCCSCCPPG CAKCAQGCIC KGASDKCSCC A 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 31 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 31 K C 0.000 176.600 176.600 -0.000 0.000 0.988 31 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 31 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 32 S N 2.019 117.719 115.700 -0.000 0.000 2.359 32 S HA 0.260 4.730 4.470 -0.000 0.000 0.186 32 S C -0.207 174.393 174.600 -0.000 0.000 1.163 32 S CA 0.306 58.506 58.200 -0.000 0.000 1.479 32 S CB 0.409 63.609 63.200 -0.000 0.000 0.880 32 S HN 0.438 8.748 8.310 -0.000 0.000 0.395 33 C N -4.038 115.262 119.300 -0.000 0.000 5.982 33 C HA 0.096 4.556 4.460 -0.000 0.000 0.234 33 C C -1.285 173.705 174.990 -0.000 0.000 1.312 33 C CA -1.106 57.912 59.018 -0.000 0.000 1.415 33 C CB -1.047 26.693 27.740 -0.000 0.000 2.038 33 C HN -0.058 8.172 8.230 -0.000 0.000 0.615 34 C N -1.229 118.071 119.300 -0.000 0.000 3.293 34 C HA 0.109 4.569 4.460 -0.000 0.000 0.362 34 C C -1.876 173.114 174.990 -0.000 0.000 1.539 34 C CA -1.246 57.772 59.018 -0.000 0.000 1.201 34 C CB 1.428 29.168 27.740 -0.000 0.000 1.770 34 C HN -0.406 7.824 8.230 -0.000 0.000 0.440 35 S N -0.253 115.447 115.700 -0.000 0.000 2.701 35 S HA 0.360 4.830 4.470 -0.000 0.000 0.242 35 S C 0.918 175.518 174.600 -0.000 0.000 1.025 35 S CA 0.977 59.177 58.200 -0.000 0.000 1.016 35 S CB 0.482 63.682 63.200 -0.000 0.000 0.977 35 S HN 0.413 8.723 8.310 -0.000 0.000 0.546 36 C N -2.297 117.003 119.300 -0.000 0.000 3.065 36 C HA 0.273 4.733 4.460 -0.000 0.000 0.285 36 C C -0.526 174.464 174.990 -0.000 0.000 1.257 36 C CA -2.774 56.244 59.018 -0.000 0.000 1.691 36 C CB -1.437 26.303 27.740 -0.000 0.000 2.089 36 C HN 0.114 8.293 8.230 -0.000 0.051 0.630 37 C N 2.261 121.561 119.300 -0.000 0.000 2.481 37 C HA 0.314 4.774 4.460 -0.000 0.000 0.324 37 C C -2.758 172.232 174.990 -0.000 0.000 1.170 37 C CA -2.326 56.692 59.018 -0.000 0.000 1.361 37 C CB 0.641 28.381 27.740 -0.000 0.000 1.977 37 C HN -0.426 7.766 8.230 -0.000 0.038 0.459 38 P HA 0.339 4.759 4.420 -0.000 0.000 0.277 38 P C -1.440 175.860 177.300 -0.000 0.000 1.276 38 P CA -1.586 61.514 63.100 -0.000 0.000 0.788 38 P CB -0.258 31.442 31.700 -0.000 0.000 1.114 39 P HA 0.014 4.434 4.420 -0.000 0.000 0.228 39 P C -1.369 175.931 177.300 -0.000 0.000 1.748 39 P CA 0.213 63.313 63.100 -0.000 0.000 0.909 39 P CB -1.955 29.745 31.700 -0.000 0.000 1.882 40 G N -0.848 107.952 108.800 -0.000 0.000 4.983 40 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.209 40 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.209 40 G C -0.848 174.052 174.900 -0.000 0.000 0.863 40 G CA 0.261 45.361 45.100 -0.000 0.000 0.793 40 G HN 0.283 8.486 8.290 -0.000 0.087 0.341 41 C N 0.080 119.380 119.300 -0.000 0.000 2.534 41 C HA 0.432 4.892 4.460 -0.000 0.000 0.385 41 C C 0.604 175.594 174.990 -0.000 0.000 1.264 41 C CA -1.823 57.196 59.018 -0.000 0.000 2.342 41 C CB 1.767 29.507 27.740 -0.000 0.000 2.564 41 C HN -0.270 7.960 8.230 -0.000 0.000 0.603 42 A N 4.326 127.146 122.820 -0.000 0.000 2.965 42 A HA 0.268 4.588 4.320 -0.000 0.000 0.304 42 A C -0.889 176.695 177.584 -0.000 0.000 1.214 42 A CA 0.189 52.227 52.037 -0.000 0.000 0.977 42 A CB -0.321 18.679 19.000 -0.000 0.000 1.127 42 A HN 0.558 8.708 8.150 -0.000 0.000 0.572 43 K N -3.174 117.226 120.400 -0.000 0.000 2.722 43 K HA 0.226 4.546 4.320 -0.000 0.000 0.174 43 K C -1.484 175.116 176.600 -0.000 0.000 1.173 43 K CA 0.425 56.712 56.287 -0.000 0.000 1.143 43 K CB 0.043 32.543 32.500 -0.000 0.000 0.850 43 K HN -0.384 7.800 8.250 -0.000 0.066 0.477 44 C N -2.378 116.922 119.300 -0.000 0.000 3.463 44 C HA 0.307 4.767 4.460 -0.000 0.000 0.283 44 C C -0.307 174.683 174.990 -0.000 0.000 2.452 44 C CA 0.301 59.319 59.018 -0.000 0.000 1.624 44 C CB -0.733 27.007 27.740 -0.000 0.000 3.368 44 C HN 0.339 8.569 8.230 -0.000 0.000 0.407 45 A N -0.216 122.604 122.820 -0.000 0.000 2.460 45 A HA 0.121 4.441 4.320 -0.000 0.000 0.258 45 A C -0.765 176.819 177.584 -0.000 0.000 1.300 45 A CA 1.113 53.150 52.037 -0.000 0.000 0.913 45 A CB 0.258 19.258 19.000 -0.000 0.000 1.031 45 A HN -0.214 7.936 8.150 -0.000 0.000 0.512 46 Q N -2.201 117.599 119.800 -0.000 0.000 2.303 46 Q HA 0.046 4.386 4.340 -0.000 0.000 0.303 46 Q C -0.622 175.378 176.000 -0.000 0.000 0.831 46 Q CA -0.103 55.700 55.803 -0.000 0.000 1.066 46 Q CB -0.170 28.568 28.738 -0.000 0.000 1.354 46 Q HN -0.342 7.852 8.270 -0.000 0.076 0.394 47 G N -0.840 107.960 108.800 -0.000 0.000 3.391 47 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.683 47 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.683 47 G C -0.406 174.494 174.900 -0.000 0.000 1.071 47 G CA -0.692 44.407 45.100 -0.000 0.000 0.904 47 G HN -0.345 7.945 8.290 -0.000 0.000 0.452 48 C N 4.568 123.868 119.300 -0.000 0.000 2.106 48 C HA -0.231 4.229 4.460 -0.000 0.000 0.402 48 C C 1.274 176.264 174.990 -0.000 0.000 1.548 48 C CA -0.185 58.833 59.018 -0.000 0.000 1.432 48 C CB -1.274 26.466 27.740 -0.000 0.000 2.584 48 C HN 0.441 8.671 8.230 -0.000 0.000 0.604 49 I N 4.642 125.212 120.570 -0.000 0.000 3.860 49 I HA 0.258 4.428 4.170 -0.000 0.000 0.319 49 I C -0.638 175.479 176.117 -0.000 0.000 1.279 49 I CA -0.463 60.837 61.300 -0.000 0.000 1.220 49 I CB -0.169 37.831 38.000 -0.000 0.000 1.027 49 I HN 0.391 8.601 8.210 -0.000 0.000 0.428 50 C N 3.979 123.279 119.300 -0.000 0.000 2.520 50 C HA 0.112 4.572 4.460 -0.000 0.000 0.369 50 C C -0.669 174.321 174.990 -0.000 0.000 1.244 50 C CA 0.301 59.319 59.018 -0.000 0.000 1.677 50 C CB -2.673 25.067 27.740 -0.000 0.000 2.324 50 C HN -0.550 7.634 8.230 -0.000 0.046 0.557 51 K N 4.725 125.125 120.400 -0.000 0.000 2.569 51 K HA 0.027 4.347 4.320 -0.000 0.000 0.259 51 K C 0.182 176.783 176.600 -0.000 0.000 0.932 51 K CA 0.329 56.616 56.287 -0.000 0.000 0.833 51 K CB 1.974 34.474 32.500 -0.000 0.000 1.340 51 K HN 0.035 8.285 8.250 -0.000 0.000 0.429 52 G N 1.457 110.257 108.800 -0.000 0.000 2.184 52 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.206 52 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.206 52 G C -1.876 173.024 174.900 -0.000 0.000 0.995 52 G CA 0.151 45.251 45.100 -0.000 0.000 0.651 52 G HN 0.454 8.744 8.290 -0.000 0.000 0.511 53 A N -1.292 121.528 122.820 -0.000 0.000 2.429 53 A HA 0.205 4.525 4.320 -0.000 0.000 0.289 53 A C -1.701 175.883 177.584 -0.000 0.000 1.043 53 A CA -0.594 51.443 52.037 -0.000 0.000 0.722 53 A CB 1.720 20.721 19.000 -0.000 0.000 1.243 53 A HN -0.313 7.781 8.150 -0.000 0.056 0.415 54 S N 1.725 117.425 115.700 -0.000 0.000 2.489 54 S HA 0.191 4.661 4.470 -0.000 0.000 0.291 54 S C 0.130 174.730 174.600 -0.000 0.000 1.151 54 S CA -0.206 57.994 58.200 -0.000 0.000 1.082 54 S CB 0.519 63.719 63.200 -0.000 0.000 1.019 54 S HN 0.044 8.354 8.310 -0.000 0.000 0.492 55 D N -1.516 118.884 120.400 -0.000 0.000 2.748 55 D HA -0.326 4.314 4.640 -0.000 0.000 0.189 55 D C -1.656 174.644 176.300 -0.000 0.000 0.982 55 D CA 1.162 55.162 54.000 -0.000 0.000 1.017 55 D CB -1.021 39.779 40.800 -0.000 0.000 1.076 55 D HN 0.494 8.864 8.370 -0.000 0.000 0.446 56 K N -3.499 116.901 120.400 -0.000 0.000 2.660 56 K HA 0.159 4.479 4.320 -0.000 0.000 0.285 56 K C -2.152 174.448 176.600 -0.000 0.000 0.997 56 K CA -0.140 56.147 56.287 -0.000 0.000 0.861 56 K CB 1.990 34.490 32.500 -0.000 0.000 1.469 56 K HN -0.709 7.446 8.250 -0.000 0.095 0.395 57 C N -1.123 118.177 119.300 -0.000 0.000 3.308 57 C HA 0.429 4.889 4.460 -0.000 0.000 0.360 57 C C -1.475 173.515 174.990 -0.000 0.000 1.695 57 C CA -1.773 57.245 59.018 -0.000 0.000 1.366 57 C CB 2.592 30.332 27.740 -0.000 0.000 2.121 57 C HN 0.058 8.288 8.230 -0.000 0.000 0.442 58 S N 0.373 116.073 115.700 -0.000 0.000 2.993 58 S HA 0.289 4.759 4.470 -0.000 0.000 0.257 58 S C 0.048 174.648 174.600 -0.000 0.000 0.997 58 S CA 0.825 59.025 58.200 -0.000 0.000 1.191 58 S CB -0.723 62.477 63.200 -0.000 0.000 1.143 58 S HN 0.282 8.592 8.310 -0.000 0.000 0.655 59 C N -1.507 117.793 119.300 -0.000 0.000 3.228 59 C HA 0.508 4.968 4.460 -0.000 0.000 0.290 59 C C 0.649 175.639 174.990 -0.000 0.000 1.301 59 C CA -0.419 58.599 59.018 -0.000 0.000 1.703 59 C CB 0.841 28.581 27.740 -0.000 0.000 2.141 59 C HN -0.080 8.150 8.230 -0.000 0.000 0.656 60 C N -0.250 119.050 119.300 -0.000 0.000 3.489 60 C HA 0.200 4.660 4.460 -0.000 0.000 0.264 60 C C -0.324 174.666 174.990 -0.000 0.000 2.026 60 C CA -1.198 57.819 59.018 -0.000 0.000 1.705 60 C CB 0.043 27.783 27.740 -0.000 0.000 3.389 60 C HN -0.198 7.993 8.230 -0.000 0.039 0.459 61 A N 0.000 122.820 122.820 -0.000 0.000 2.254 61 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 61 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 61 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 61 A HN 0.000 8.150 8.150 -0.000 0.000 0.486