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 1mhu_1_A DATA FIRST_RESID 31 DATA SEQUENCE KSCCSCCPVG 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 0.684 116.384 115.700 -0.000 0.000 2.505 32 S HA 0.099 4.569 4.470 -0.000 0.000 0.276 32 S C 1.227 175.827 174.600 -0.000 0.000 1.274 32 S CA -0.211 57.989 58.200 -0.000 0.000 1.053 32 S CB 0.801 64.001 63.200 -0.000 0.000 0.919 32 S HN 0.046 8.356 8.310 -0.000 0.000 0.490 33 C N 7.007 126.307 119.300 -0.000 0.000 2.476 33 C HA -0.001 4.459 4.460 -0.000 0.000 0.278 33 C C -0.455 174.535 174.990 -0.000 0.000 1.274 33 C CA 0.093 59.111 59.018 -0.000 0.000 1.713 33 C CB -0.392 27.348 27.740 -0.000 0.000 2.039 33 C HN 0.759 8.989 8.230 -0.000 0.000 0.484 34 C N -3.262 116.038 119.300 -0.000 0.000 3.241 34 C HA 0.180 4.640 4.460 -0.000 0.000 0.312 34 C C -1.461 173.529 174.990 -0.000 0.000 1.350 34 C CA -2.525 56.493 59.018 -0.000 0.000 1.415 34 C CB 2.889 30.629 27.740 -0.000 0.000 1.770 34 C HN -0.448 7.782 8.230 -0.000 0.000 0.466 35 S N -0.128 115.572 115.700 -0.000 0.000 2.763 35 S HA 0.093 4.563 4.470 -0.000 0.000 0.237 35 S C 0.367 174.967 174.600 -0.000 0.000 0.966 35 S CA 0.866 59.066 58.200 -0.000 0.000 1.017 35 S CB -0.635 62.565 63.200 -0.000 0.000 0.780 35 S HN 0.269 8.579 8.310 -0.000 0.000 0.476 36 C N -1.292 118.008 119.300 -0.000 0.000 3.054 36 C HA 0.436 4.980 4.460 -0.000 -0.084 0.527 36 C C -0.318 174.672 174.990 -0.000 0.000 1.347 36 C CA -1.274 57.744 59.018 -0.000 0.000 2.453 36 C CB -0.542 27.198 27.740 -0.000 0.000 3.406 36 C HN -0.114 8.007 8.230 -0.000 0.109 0.562 37 C N 2.389 121.689 119.300 -0.000 0.000 2.351 37 C HA 0.280 4.740 4.460 -0.000 0.000 0.359 37 C C -1.187 173.803 174.990 -0.000 0.000 1.193 37 C CA -1.677 57.341 59.018 -0.000 0.000 2.270 37 C CB -0.477 27.263 27.740 -0.000 0.000 2.369 37 C HN -0.257 7.973 8.230 -0.000 0.000 0.553 38 P HA 0.016 4.436 4.420 -0.000 0.000 0.196 38 P C -1.335 175.965 177.300 -0.000 0.000 1.130 38 P CA 0.644 63.744 63.100 -0.000 0.000 0.860 38 P CB 0.462 32.162 31.700 -0.000 0.000 0.705 39 V N -2.957 116.957 119.914 -0.000 0.000 3.225 39 V HA 0.121 4.241 4.120 -0.000 0.000 0.293 39 V C -0.323 175.771 176.094 -0.000 0.000 1.405 39 V CA -0.356 61.944 62.300 -0.000 0.000 1.038 39 V CB 2.980 34.803 31.823 -0.000 0.000 1.123 39 V HN -0.504 7.686 8.190 -0.000 0.000 0.447 40 G N 1.621 110.421 108.800 -0.000 0.000 2.258 40 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.274 40 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.274 40 G C -0.126 174.774 174.900 -0.000 0.000 1.021 40 G CA 0.922 46.022 45.100 -0.000 0.000 0.798 40 G HN 0.268 8.558 8.290 -0.000 0.000 0.507 41 C N 0.425 119.725 119.300 -0.000 0.000 2.624 41 C HA -0.116 4.344 4.460 -0.000 0.000 0.397 41 C C 1.045 176.035 174.990 -0.000 0.000 1.331 41 C CA -1.291 57.727 59.018 -0.000 0.000 1.716 41 C CB -1.597 26.143 27.740 -0.000 0.000 2.452 41 C HN -0.289 7.916 8.230 -0.000 0.026 0.586 42 A N 8.654 131.474 122.820 -0.000 0.000 2.032 42 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 42 A C 1.607 179.191 177.584 -0.000 0.000 1.165 42 A CA 3.014 55.051 52.037 -0.000 0.000 0.645 42 A CB -0.192 18.808 19.000 -0.000 0.000 0.807 42 A HN 0.868 9.018 8.150 -0.000 0.000 0.453 43 K N -4.215 116.185 120.400 -0.000 0.000 2.505 43 K HA 0.030 4.350 4.320 -0.000 0.000 0.192 43 K C -0.976 175.624 176.600 -0.000 0.000 1.025 43 K CA -0.103 56.184 56.287 -0.000 0.000 1.086 43 K CB -1.033 31.467 32.500 -0.000 0.000 0.840 43 K HN -0.458 7.773 8.250 -0.000 0.019 0.514 44 C N -4.122 115.178 119.300 -0.000 0.000 3.725 44 C HA 0.224 4.684 4.460 -0.000 0.000 0.294 44 C C 0.024 175.014 174.990 -0.000 0.000 2.443 44 C CA -0.864 58.154 59.018 -0.000 0.000 1.613 44 C CB -1.317 26.423 27.740 -0.000 0.000 3.378 44 C HN 0.519 8.518 8.230 -0.000 0.232 0.406 45 A N 1.955 124.775 122.820 -0.000 0.000 1.943 45 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 45 A C 0.860 178.444 177.584 -0.000 0.000 1.181 45 A CA 2.714 54.751 52.037 -0.000 0.000 0.653 45 A CB 0.394 19.394 19.000 -0.000 0.000 0.833 45 A HN -0.401 7.648 8.150 -0.000 0.101 0.451 46 Q N -2.099 117.701 119.800 -0.000 0.000 2.282 46 Q HA -0.044 4.296 4.340 -0.000 0.000 0.205 46 Q C 0.135 176.135 176.000 -0.000 0.000 0.915 46 Q CA -0.622 55.181 55.803 -0.000 0.000 0.949 46 Q CB -0.204 28.534 28.738 -0.000 0.000 1.035 46 Q HN 0.174 8.444 8.270 -0.000 0.000 0.484 47 G N -0.140 108.660 108.800 -0.000 0.000 1.894 47 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.076 47 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.076 47 G C -2.220 172.680 174.900 -0.000 0.000 0.954 47 G CA -0.649 44.451 45.100 -0.000 0.000 1.214 47 G HN -0.669 7.517 8.290 -0.000 0.104 0.409 48 C N 2.814 122.114 119.300 -0.000 0.000 3.354 48 C HA 0.316 4.776 4.460 -0.000 0.000 0.314 48 C C -0.636 174.354 174.990 -0.000 0.000 1.019 48 C CA -0.906 58.112 59.018 -0.000 0.000 1.293 48 C CB -0.293 27.447 27.740 -0.000 0.000 1.747 48 C HN 0.113 8.343 8.230 -0.000 0.000 0.580 49 I N -0.429 120.141 120.570 -0.000 0.000 3.749 49 I HA 0.287 4.457 4.170 -0.000 0.000 0.314 49 I C -0.523 175.594 176.117 -0.000 0.000 1.278 49 I CA -0.788 60.512 61.300 -0.000 0.000 1.158 49 I CB -0.621 37.379 38.000 -0.000 0.000 1.018 49 I HN -0.433 7.777 8.210 -0.000 0.000 0.435 50 C N 2.485 121.785 119.300 -0.000 0.000 2.303 50 C HA 0.017 4.477 4.460 -0.000 0.000 0.341 50 C C 0.311 175.301 174.990 -0.000 0.000 1.244 50 C CA -0.723 58.295 59.018 -0.000 0.000 1.765 50 C CB -1.012 26.728 27.740 -0.000 0.000 2.379 50 C HN -0.338 7.789 8.230 -0.000 0.102 0.530 51 K N 8.851 129.251 120.400 -0.000 0.000 2.464 51 K HA 0.117 4.437 4.320 -0.000 0.000 0.206 51 K C 1.133 177.733 176.600 -0.000 0.000 1.186 51 K CA 0.025 56.312 56.287 -0.000 0.000 0.990 51 K CB 0.239 32.739 32.500 -0.000 0.000 1.003 51 K HN 0.016 8.266 8.250 -0.000 0.000 0.562 52 G N 1.786 110.586 108.800 -0.000 0.000 2.955 52 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.210 52 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.210 52 G C -0.998 173.902 174.900 -0.000 0.000 1.364 52 G CA 1.496 46.596 45.100 -0.000 0.000 0.788 52 G HN -0.485 7.805 8.290 -0.000 0.000 0.715 53 A N -2.664 120.156 122.820 -0.000 0.000 4.208 53 A HA 0.323 4.643 4.320 -0.000 0.000 0.243 53 A C -1.998 175.586 177.584 -0.000 0.000 0.946 53 A CA -0.533 51.504 52.037 -0.000 0.000 0.652 53 A CB 0.770 19.770 19.000 -0.000 0.000 1.617 53 A HN 0.049 8.199 8.150 -0.000 0.000 0.824 54 S N -2.969 112.731 115.700 -0.000 0.000 2.670 54 S HA 0.010 4.480 4.470 -0.000 0.000 0.241 54 S C -0.102 174.498 174.600 -0.000 0.000 1.077 54 S CA 0.854 59.054 58.200 -0.000 0.000 0.899 54 S CB 1.643 64.843 63.200 -0.000 0.000 0.835 54 S HN 0.073 8.383 8.310 -0.000 0.000 0.481 55 D N 0.640 121.040 120.400 -0.000 0.000 2.355 55 D HA -0.018 4.622 4.640 -0.000 0.000 0.206 55 D C 0.090 176.390 176.300 -0.000 0.000 1.010 55 D CA 1.136 55.136 54.000 -0.000 0.000 0.875 55 D CB 1.557 42.357 40.800 -0.000 0.000 0.966 55 D HN -0.124 8.246 8.370 -0.000 0.000 0.512 56 K N -1.128 119.272 120.400 -0.000 0.000 2.575 56 K HA 0.165 4.485 4.320 -0.000 0.000 0.255 56 K C -2.455 174.145 176.600 -0.000 0.000 0.953 56 K CA -0.575 55.712 56.287 -0.000 0.000 0.840 56 K CB 1.480 33.980 32.500 -0.000 0.000 1.303 56 K HN -0.534 7.716 8.250 -0.000 0.000 0.438 57 C N 0.734 120.034 119.300 -0.000 0.000 2.924 57 C HA 0.471 4.931 4.460 -0.000 0.000 0.399 57 C C -0.685 174.305 174.990 -0.000 0.000 1.795 57 C CA -2.858 56.160 59.018 -0.000 0.000 1.685 57 C CB 2.608 30.348 27.740 -0.000 0.000 2.218 57 C HN 0.311 8.541 8.230 -0.000 0.000 0.474 58 S N -1.467 114.233 115.700 -0.000 0.000 3.088 58 S HA 0.171 4.641 4.470 -0.000 0.000 0.249 58 S C 0.035 174.635 174.600 -0.000 0.000 0.877 58 S CA -0.179 58.021 58.200 -0.000 0.000 1.184 58 S CB -0.298 62.902 63.200 -0.000 0.000 1.170 58 S HN 0.055 8.365 8.310 -0.000 0.000 0.603 59 C N -2.017 117.283 119.300 -0.000 0.000 3.491 59 C HA 0.556 5.016 4.460 -0.000 0.000 0.298 59 C C 0.566 175.556 174.990 -0.000 0.000 1.424 59 C CA -0.285 58.733 59.018 -0.000 0.000 1.772 59 C CB 1.503 29.243 27.740 -0.000 0.000 2.447 59 C HN -0.166 8.064 8.230 -0.000 0.000 0.670 60 C N 0.102 119.402 119.300 -0.000 0.000 3.613 60 C HA 0.068 4.528 4.460 -0.000 0.000 0.277 60 C C 0.081 175.071 174.990 -0.000 0.000 2.235 60 C CA -1.359 57.659 59.018 -0.000 0.000 1.657 60 C CB -0.011 27.729 27.740 -0.000 0.000 3.412 60 C HN -0.238 7.945 8.230 -0.000 0.047 0.432 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