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 1qjl_1_A DATA FIRST_RESID 37 DATA SEQUENCE ICTNAACKCA NGCKCGSGCS CTEGNCAC 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 37 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 37 I C 0.000 176.117 176.117 -0.000 0.000 1.063 37 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 37 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 38 C N 2.704 122.004 119.300 -0.000 0.000 2.255 38 C HA -0.131 4.329 4.460 -0.000 0.000 0.401 38 C C 0.766 175.756 174.990 -0.000 0.000 1.529 38 C CA 0.924 59.942 59.018 -0.000 0.000 1.418 38 C CB -1.062 26.678 27.740 -0.000 0.000 2.522 38 C HN 0.366 8.596 8.230 -0.000 0.000 0.616 39 T N 8.051 122.605 114.554 -0.000 0.000 3.067 39 T HA -0.140 4.210 4.350 -0.000 0.000 0.261 39 T C -0.232 174.468 174.700 -0.000 0.000 1.110 39 T CA 1.562 63.663 62.100 -0.000 0.000 1.113 39 T CB 0.192 69.059 68.868 -0.000 0.000 0.917 39 T HN 0.256 8.496 8.240 -0.000 0.000 0.499 40 N N 2.468 121.168 118.700 -0.000 0.000 2.399 40 N HA -0.143 4.597 4.740 -0.000 0.000 0.284 40 N C 0.282 175.792 175.510 -0.000 0.000 1.283 40 N CA -0.366 52.684 53.050 -0.000 0.000 0.972 40 N CB -0.122 38.365 38.487 -0.000 0.000 1.328 40 N HN -0.515 7.836 8.380 -0.000 0.029 0.486 41 A N 5.442 128.262 122.820 -0.000 0.000 2.209 41 A HA -0.150 4.170 4.320 -0.000 0.000 0.212 41 A C -0.279 177.305 177.584 -0.000 0.000 1.158 41 A CA 1.266 53.303 52.037 -0.000 0.000 0.742 41 A CB -0.254 18.746 19.000 -0.000 0.000 0.790 41 A HN -0.043 8.107 8.150 -0.000 0.000 0.472 42 A N -4.033 118.787 122.820 -0.000 0.000 2.235 42 A HA 0.046 4.366 4.320 -0.000 0.000 0.208 42 A C -0.132 177.452 177.584 -0.000 0.000 1.172 42 A CA 0.033 52.070 52.037 -0.000 0.000 0.786 42 A CB -0.006 18.994 19.000 -0.000 0.000 0.804 42 A HN -0.612 7.714 8.150 -0.000 -0.176 0.479 43 C N -1.825 117.475 119.300 -0.000 0.000 2.388 43 C HA -0.079 4.381 4.460 -0.000 0.000 0.362 43 C C 0.067 175.057 174.990 -0.000 0.000 1.266 43 C CA -0.018 59.000 59.018 -0.000 0.000 2.028 43 C CB -0.403 27.337 27.740 -0.000 0.000 2.440 43 C HN -0.548 7.501 8.230 -0.000 0.181 0.547 44 K N 5.673 126.073 120.400 -0.000 0.000 2.961 44 K HA 0.328 4.648 4.320 -0.000 0.000 0.187 44 K C -0.822 175.778 176.600 -0.000 0.000 1.110 44 K CA -0.452 55.835 56.287 -0.000 0.000 0.968 44 K CB -1.199 31.302 32.500 -0.000 0.000 1.287 44 K HN 0.622 8.872 8.250 -0.000 0.000 0.578 45 C N 0.279 119.579 119.300 -0.000 0.000 2.354 45 C HA 0.571 5.031 4.460 -0.000 0.000 0.381 45 C C -0.409 174.581 174.990 -0.000 0.000 1.240 45 C CA -1.289 57.729 59.018 -0.000 0.000 2.089 45 C CB 1.459 29.199 27.740 -0.000 0.000 2.234 45 C HN 0.044 8.274 8.230 -0.000 0.000 0.544 46 A N -0.360 122.460 122.820 -0.000 0.000 2.384 46 A HA 0.313 4.633 4.320 -0.000 0.000 0.312 46 A C -1.459 176.125 177.584 -0.000 0.000 1.113 46 A CA -0.779 51.258 52.037 -0.000 0.000 0.779 46 A CB 1.175 20.175 19.000 -0.000 0.000 1.307 46 A HN 0.230 8.380 8.150 -0.000 0.000 0.436 47 N N 0.296 118.996 118.700 -0.000 0.000 2.292 47 N HA -0.356 4.384 4.740 -0.000 0.000 0.284 47 N C 0.391 175.901 175.510 -0.000 0.000 1.387 47 N CA 0.675 53.725 53.050 -0.000 0.000 0.961 47 N CB -0.342 38.145 38.487 -0.000 0.000 1.356 47 N HN 0.197 8.577 8.380 -0.000 0.000 0.491 48 G N 1.832 110.632 108.800 -0.000 0.000 3.617 48 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 48 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 48 G C -1.185 173.715 174.900 -0.000 0.000 0.967 48 G CA -0.204 44.896 45.100 -0.000 0.000 0.878 48 G HN 0.236 8.526 8.290 -0.000 0.000 0.439 49 C N 1.714 121.014 119.300 -0.000 0.000 2.657 49 C HA 0.010 4.470 4.460 -0.000 0.000 0.420 49 C C 1.384 176.374 174.990 -0.000 0.000 1.323 49 C CA 0.924 59.942 59.018 -0.000 0.000 1.894 49 C CB 0.050 27.790 27.740 -0.000 0.000 2.681 49 C HN -0.156 8.074 8.230 -0.000 0.000 0.613 50 K N 7.151 127.551 120.400 -0.000 0.000 3.041 50 K HA 0.117 4.437 4.320 -0.000 0.000 0.243 50 K C -0.445 176.155 176.600 -0.000 0.000 1.167 50 K CA -0.170 56.117 56.287 -0.000 0.000 1.235 50 K CB -0.499 32.001 32.500 -0.000 0.000 1.205 50 K HN 0.443 8.693 8.250 -0.000 0.000 0.448 51 C N 1.764 121.064 119.300 -0.000 0.000 3.424 51 C HA -0.032 4.428 4.460 -0.000 0.000 0.577 51 C C -0.553 174.437 174.990 -0.000 0.000 1.086 51 C CA 0.069 59.087 59.018 -0.000 0.000 1.153 51 C CB -3.049 24.691 27.740 -0.000 0.000 1.411 51 C HN 0.007 8.144 8.230 -0.000 0.093 0.636 52 G N 0.267 109.067 108.800 -0.000 0.000 2.768 52 G HA2 0.224 4.184 3.960 -0.000 0.000 0.201 52 G HA3 0.224 4.184 3.960 -0.000 0.000 0.201 52 G C 0.090 174.990 174.900 -0.000 0.000 1.089 52 G CA 0.335 45.435 45.100 -0.000 0.000 0.787 52 G HN 0.282 8.503 8.290 -0.000 0.070 0.547 53 S N -0.566 115.134 115.700 -0.000 0.000 2.686 53 S HA 0.250 4.720 4.470 -0.000 0.000 0.223 53 S C -0.688 173.912 174.600 -0.000 0.000 0.885 53 S CA 0.899 59.099 58.200 -0.000 0.000 1.115 53 S CB 0.754 63.954 63.200 -0.000 0.000 1.459 53 S HN -0.438 7.872 8.310 -0.000 0.000 0.444 54 G N 0.627 109.427 108.800 -0.000 0.000 5.114 54 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.209 54 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.209 54 G C -1.282 173.618 174.900 -0.000 0.000 1.021 54 G CA 0.338 45.438 45.100 -0.000 0.000 0.608 54 G HN -0.303 7.987 8.290 -0.000 0.000 0.360 55 C N 0.166 119.466 119.300 -0.000 0.000 2.539 55 C HA 0.119 4.579 4.460 -0.000 0.000 0.392 55 C C -0.088 174.902 174.990 -0.000 0.000 1.269 55 C CA -0.563 58.455 59.018 -0.000 0.000 2.250 55 C CB 1.068 28.808 27.740 -0.000 0.000 2.584 55 C HN -0.164 8.066 8.230 -0.000 0.000 0.589 56 S N 6.078 121.778 115.700 -0.000 0.000 2.680 56 S HA 0.142 4.612 4.470 -0.000 0.000 0.153 56 S C -1.746 172.854 174.600 -0.000 0.000 1.224 56 S CA 0.692 58.892 58.200 -0.000 0.000 1.197 56 S CB 0.296 63.496 63.200 -0.000 0.000 1.634 56 S HN 0.522 8.832 8.310 -0.000 0.000 0.422 57 C N -0.046 119.254 119.300 -0.000 0.000 3.173 57 C HA 0.634 5.139 4.460 -0.000 -0.044 0.310 57 C C -1.592 173.398 174.990 -0.000 0.000 1.306 57 C CA -0.888 58.130 59.018 -0.000 0.000 1.426 57 C CB 4.274 32.014 27.740 -0.000 0.000 1.800 57 C HN 0.146 8.376 8.230 -0.000 0.000 0.470 58 T N 0.490 115.044 114.554 -0.000 0.000 2.870 58 T HA 0.255 4.605 4.350 -0.000 0.000 0.277 58 T C -1.245 173.455 174.700 -0.000 0.000 1.000 58 T CA -1.879 60.221 62.100 -0.000 0.000 0.982 58 T CB 2.056 70.924 68.868 -0.000 0.000 1.249 58 T HN 0.802 8.944 8.240 -0.000 0.098 0.589 59 E N 1.910 122.110 120.200 -0.000 0.000 1.791 59 E HA -0.268 4.082 4.350 -0.000 0.000 0.263 59 E C 0.191 176.791 176.600 -0.000 0.000 1.213 59 E CA 1.256 57.656 56.400 -0.000 0.000 0.991 59 E CB -1.544 28.156 29.700 -0.000 0.000 1.068 59 E HN 0.149 8.509 8.360 -0.000 0.000 0.417 60 G N 6.700 115.500 108.800 -0.000 0.000 2.148 60 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.157 60 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.157 60 G C -1.280 173.620 174.900 -0.000 0.000 1.012 60 G CA -0.452 44.648 45.100 -0.000 0.000 0.677 60 G HN 0.124 8.401 8.290 -0.000 0.013 0.506 61 N N 0.233 118.933 118.700 -0.000 0.000 2.685 61 N HA 0.188 4.928 4.740 -0.000 0.000 0.252 61 N C -2.108 173.402 175.510 -0.000 0.000 1.261 61 N CA 0.042 53.092 53.050 -0.000 0.000 0.768 61 N CB 1.969 40.456 38.487 -0.000 0.000 1.304 61 N HN -0.260 8.028 8.380 -0.000 0.093 0.536 62 C N 2.212 121.512 119.300 -0.000 0.000 2.281 62 C HA 0.218 4.678 4.460 -0.000 0.000 0.323 62 C C -1.174 173.816 174.990 -0.000 0.000 1.270 62 C CA -0.362 58.657 59.018 -0.000 0.000 1.559 62 C CB -1.374 26.366 27.740 -0.000 0.000 2.239 62 C HN 0.536 8.766 8.230 -0.000 0.000 0.488 63 A N 8.062 130.882 122.820 -0.000 0.000 3.308 63 A HA 0.282 4.602 4.320 -0.000 0.000 0.275 63 A C -0.699 176.885 177.584 -0.000 0.000 0.950 63 A CA -0.125 51.913 52.037 -0.000 0.000 0.987 63 A CB -0.041 18.959 19.000 -0.000 0.000 1.146 63 A HN 0.740 8.890 8.150 -0.000 0.000 0.488 64 C N 0.000 119.300 119.300 -0.000 0.000 2.653 64 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 64 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 64 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 64 C HN 0.000 8.230 8.230 -0.000 0.000 0.568