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 1mrt_1_A DATA FIRST_RESID 31 DATA SEQUENCE KSCCSCCPVG CAKCSQGCIC KEASDKCSCC 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 0.330 116.030 115.700 -0.000 0.000 2.930 32 S HA 0.161 4.631 4.470 -0.000 0.000 0.253 32 S C -1.062 173.538 174.600 -0.000 0.000 1.083 32 S CA 2.222 60.422 58.200 -0.000 0.000 0.836 32 S CB 0.721 63.921 63.200 -0.000 0.000 0.814 32 S HN 0.739 9.049 8.310 -0.000 0.000 0.467 33 C N -0.960 118.340 119.300 -0.000 0.000 3.363 33 C HA 0.414 4.874 4.460 -0.000 0.000 0.539 33 C C -1.167 173.823 174.990 -0.000 0.000 1.240 33 C CA 0.227 59.245 59.018 -0.000 0.000 2.560 33 C CB 0.265 28.005 27.740 -0.000 0.000 3.458 33 C HN -0.202 8.028 8.230 -0.000 0.000 0.472 34 C N -1.256 118.044 119.300 -0.000 0.000 3.308 34 C HA 0.269 4.729 4.460 -0.000 0.000 0.360 34 C C -0.657 174.333 174.990 -0.000 0.000 1.695 34 C CA -1.875 57.143 59.018 -0.000 0.000 1.366 34 C CB 2.763 30.503 27.740 -0.000 0.000 2.121 34 C HN -0.744 7.486 8.230 -0.000 0.000 0.442 35 S N -0.239 115.461 115.700 -0.000 0.000 2.548 35 S HA 0.248 4.718 4.470 -0.000 0.000 0.215 35 S C 0.863 175.463 174.600 -0.000 0.000 0.976 35 S CA 2.289 60.489 58.200 -0.000 0.000 0.908 35 S CB 0.034 63.234 63.200 -0.000 0.000 0.781 35 S HN 0.418 8.727 8.310 -0.000 0.000 0.519 36 C N -3.934 115.366 119.300 -0.000 0.000 2.935 36 C HA 0.328 4.788 4.460 -0.000 0.000 0.308 36 C C -0.135 174.855 174.990 -0.000 0.000 1.263 36 C CA -1.864 57.154 59.018 -0.000 0.000 1.738 36 C CB 0.393 28.133 27.740 -0.000 0.000 2.237 36 C HN -0.072 8.113 8.230 -0.000 0.045 0.600 37 C N 0.566 119.866 119.300 -0.000 0.000 3.206 37 C HA 0.447 4.907 4.460 -0.000 0.000 0.206 37 C C -1.676 173.314 174.990 -0.000 0.000 1.836 37 C CA -2.830 56.188 59.018 -0.000 0.000 1.382 37 C CB -0.158 27.582 27.740 -0.000 0.000 2.405 37 C HN -0.069 8.161 8.230 -0.000 0.000 0.516 38 P HA -0.030 4.536 4.420 -0.000 -0.145 0.235 38 P C -1.686 175.614 177.300 -0.000 0.000 1.765 38 P CA -0.068 63.032 63.100 -0.000 0.000 1.034 38 P CB -2.010 29.690 31.700 -0.000 0.000 1.984 39 V N -6.930 112.984 119.914 -0.000 0.000 5.549 39 V HA 0.092 4.212 4.120 -0.000 0.000 0.430 39 V C -0.068 176.026 176.094 -0.000 0.000 1.357 39 V CA -0.820 61.480 62.300 -0.000 0.000 2.341 39 V CB -1.757 30.066 31.823 -0.000 0.000 0.200 39 V HN -0.220 7.919 8.190 -0.000 0.050 0.478 40 G N 0.850 109.650 108.800 -0.000 0.000 2.471 40 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.301 40 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.301 40 G C 0.569 175.469 174.900 -0.000 0.000 0.902 40 G CA 1.149 46.249 45.100 -0.000 0.000 1.002 40 G HN -0.585 7.705 8.290 -0.000 0.000 0.509 41 C N -0.005 119.295 119.300 -0.000 0.000 2.624 41 C HA -0.301 4.186 4.460 -0.000 -0.026 0.396 41 C C 0.966 175.956 174.990 -0.000 0.000 1.305 41 C CA -0.467 58.551 59.018 -0.000 0.000 1.728 41 C CB 0.562 28.302 27.740 -0.000 0.000 2.628 41 C HN -0.543 7.680 8.230 -0.000 0.007 0.622 42 A N 5.502 128.322 122.820 -0.000 0.000 1.842 42 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 42 A C 2.731 180.315 177.584 -0.000 0.000 1.206 42 A CA 3.236 55.273 52.037 -0.000 0.000 0.630 42 A CB -0.193 18.807 19.000 -0.000 0.000 0.839 42 A HN 0.412 8.562 8.150 -0.000 0.000 0.447 43 K N -2.746 117.654 120.400 -0.000 0.000 2.362 43 K HA -0.223 4.097 4.320 -0.000 0.000 0.202 43 K C 0.208 176.808 176.600 -0.000 0.000 1.045 43 K CA 2.394 58.681 56.287 -0.000 0.000 0.936 43 K CB -0.011 32.489 32.500 -0.000 0.000 0.747 43 K HN 0.123 8.373 8.250 -0.000 0.000 0.467 44 C N -1.879 117.421 119.300 -0.000 0.000 2.647 44 C HA 0.551 5.208 4.460 -0.000 -0.197 0.296 44 C C 1.614 176.604 174.990 -0.000 0.000 1.403 44 C CA -1.490 57.528 59.018 -0.000 0.000 1.781 44 C CB -2.241 25.499 27.740 -0.000 0.000 2.464 44 C HN -0.477 7.638 8.230 -0.000 0.115 0.559 45 S N 3.520 119.220 115.700 -0.000 0.000 2.460 45 S HA -0.292 4.391 4.470 -0.000 -0.213 0.241 45 S C 0.998 175.598 174.600 -0.000 0.000 1.051 45 S CA 3.704 61.904 58.200 -0.000 0.000 1.223 45 S CB 0.124 63.324 63.200 -0.000 0.000 1.160 45 S HN 0.511 8.644 8.310 -0.000 0.177 0.424 46 Q N 1.189 120.989 119.800 -0.000 0.000 2.470 46 Q HA 0.080 4.420 4.340 -0.000 0.000 0.389 46 Q C -1.002 174.998 176.000 -0.000 0.000 0.888 46 Q CA -0.116 55.687 55.803 -0.000 0.000 1.106 46 Q CB -0.353 28.384 28.738 -0.000 0.000 1.368 46 Q HN -0.137 8.133 8.270 -0.000 0.000 0.403 47 G N -0.947 107.853 108.800 -0.000 0.000 1.824 47 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.294 47 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.294 47 G C -2.483 172.417 174.900 -0.000 0.000 1.796 47 G CA 0.455 45.555 45.100 -0.000 0.000 0.919 47 G HN -0.722 7.568 8.290 -0.000 0.000 0.595 48 C N 5.885 125.185 119.300 -0.000 0.000 2.887 48 C HA -0.066 4.394 4.460 -0.000 0.000 0.392 48 C C 1.059 176.049 174.990 -0.000 0.000 1.191 48 C CA -0.335 58.682 59.018 -0.000 0.000 1.252 48 C CB -2.287 25.453 27.740 -0.000 0.000 1.926 48 C HN 0.345 8.575 8.230 -0.000 0.000 0.589 49 I N 1.342 121.912 120.570 -0.000 0.000 3.806 49 I HA 0.154 4.324 4.170 -0.000 0.000 0.321 49 I C -1.291 174.826 176.117 -0.000 0.000 1.315 49 I CA -0.617 60.683 61.300 -0.000 0.000 1.148 49 I CB -0.498 37.502 38.000 -0.000 0.000 1.028 49 I HN -0.003 8.199 8.210 -0.000 0.008 0.415 50 C N 2.466 121.766 119.300 -0.000 0.000 2.294 50 C HA 0.147 4.607 4.460 -0.000 0.000 0.319 50 C C -0.760 174.230 174.990 -0.000 0.000 1.164 50 C CA -0.983 58.035 59.018 -0.000 0.000 1.497 50 C CB -1.205 26.535 27.740 -0.000 0.000 2.061 50 C HN -0.102 8.031 8.230 -0.000 0.097 0.438 51 K N 7.542 127.942 120.400 -0.000 0.000 3.022 51 K HA 0.209 4.529 4.320 -0.000 0.000 0.178 51 K C -1.093 175.507 176.600 -0.000 0.000 1.089 51 K CA -0.108 56.179 56.287 -0.000 0.000 0.916 51 K CB -1.648 30.852 32.500 -0.000 0.000 1.159 51 K HN 0.332 8.582 8.250 -0.000 0.000 0.592 52 E N 0.546 120.746 120.200 -0.000 0.000 3.140 52 E HA -0.026 4.324 4.350 -0.000 0.000 0.381 52 E C -2.447 174.153 176.600 -0.000 0.000 0.989 52 E CA 1.233 57.633 56.400 -0.000 0.000 0.728 52 E CB 0.967 30.667 29.700 -0.000 0.000 1.403 52 E HN -0.001 8.359 8.360 -0.000 0.000 0.435 53 A N 4.885 127.705 122.820 -0.000 0.000 1.482 53 A HA 0.208 4.672 4.320 -0.000 -0.144 0.243 53 A C -1.731 175.853 177.584 -0.000 0.000 1.280 53 A CA 0.210 52.246 52.037 -0.000 0.000 1.073 53 A CB 0.306 19.306 19.000 -0.000 0.000 0.937 53 A HN 0.015 8.165 8.150 -0.000 0.000 0.497 54 S N 1.924 117.624 115.700 -0.000 0.000 2.767 54 S HA -0.002 4.468 4.470 -0.000 0.000 0.253 54 S C -0.640 173.960 174.600 -0.000 0.000 1.082 54 S CA 1.133 59.333 58.200 -0.000 0.000 1.148 54 S CB 0.066 63.266 63.200 -0.000 0.000 0.808 54 S HN 0.412 8.722 8.310 -0.000 0.000 0.466 55 D N -2.750 117.650 120.400 -0.000 0.000 4.425 55 D HA -0.113 4.527 4.640 -0.000 0.000 0.116 55 D C -1.644 174.656 176.300 -0.000 0.000 0.397 55 D CA 0.713 54.713 54.000 -0.000 0.000 0.581 55 D CB 0.441 41.242 40.800 -0.000 0.000 1.639 55 D HN -0.244 8.018 8.370 -0.000 0.108 0.031 56 K N -1.511 118.889 120.400 -0.000 0.000 2.622 56 K HA 0.119 4.439 4.320 -0.000 0.000 0.273 56 K C -3.073 173.527 176.600 -0.000 0.000 0.957 56 K CA -0.047 56.240 56.287 -0.000 0.000 0.861 56 K CB 2.046 34.547 32.500 -0.000 0.000 1.405 56 K HN -0.731 7.519 8.250 -0.000 0.000 0.406 57 C N 0.913 120.213 119.300 -0.000 0.000 2.719 57 C HA 0.686 5.146 4.460 -0.000 0.000 0.327 57 C C -1.230 173.760 174.990 -0.000 0.000 1.238 57 C CA -2.530 56.488 59.018 -0.000 0.000 1.727 57 C CB 2.565 30.305 27.740 -0.000 0.000 2.256 57 C HN 0.700 8.930 8.230 -0.000 0.000 0.489 58 S N -1.433 114.267 115.700 -0.000 0.000 3.009 58 S HA 0.289 4.759 4.470 -0.000 0.000 0.254 58 S C 0.329 174.929 174.600 -0.000 0.000 1.004 58 S CA 0.248 58.448 58.200 -0.000 0.000 1.119 58 S CB -1.161 62.039 63.200 -0.000 0.000 1.075 58 S HN 0.643 8.953 8.310 -0.000 0.000 0.618 59 C N -1.790 117.510 119.300 -0.000 0.000 3.065 59 C HA 0.549 5.009 4.460 -0.000 0.000 0.285 59 C C 0.658 175.648 174.990 -0.000 0.000 1.257 59 C CA -0.105 58.913 59.018 -0.000 0.000 1.691 59 C CB 0.068 27.808 27.740 -0.000 0.000 2.089 59 C HN 0.110 8.340 8.230 -0.000 0.000 0.630 60 C N 0.947 120.247 119.300 -0.000 0.000 3.284 60 C HA 0.058 4.518 4.460 -0.000 0.000 0.118 60 C C -0.551 174.439 174.990 -0.000 0.000 2.641 60 C CA 0.073 59.092 59.018 -0.000 0.000 0.912 60 C CB 0.833 28.573 27.740 -0.000 0.000 1.535 60 C HN -0.351 7.843 8.230 -0.000 0.036 0.649 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