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 1iro_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE DATA SEQUENCE EVE 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 M HA 0.000 4.535 4.480 0.091 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 K N 2.284 122.771 120.400 0.144 0.000 2.144 2 K HA 0.304 4.649 4.320 0.040 0.000 0.270 2 K C -0.470 176.239 176.600 0.182 0.000 1.005 2 K CA -1.459 54.890 56.287 0.104 0.000 0.932 2 K CB 0.718 33.240 32.500 0.036 0.000 1.021 2 K HN 0.331 8.695 8.250 0.190 0.000 0.462 3 K N 0.053 120.492 120.400 0.063 0.000 2.202 3 K HA 0.301 4.880 4.320 0.197 -0.141 0.264 3 K C -0.050 176.565 176.600 0.024 0.000 1.010 3 K CA 0.174 56.520 56.287 0.099 0.000 0.940 3 K CB 1.153 33.650 32.500 -0.005 0.000 0.983 3 K HN 0.187 8.438 8.250 0.002 0.000 0.475 4 Y N -0.440 119.880 120.300 0.032 0.000 2.462 4 Y HA 0.409 5.050 4.550 -0.082 -0.140 0.346 4 Y C -0.890 175.081 175.900 0.118 0.000 0.976 4 Y CA -1.152 56.919 58.100 -0.047 0.000 1.044 4 Y CB 4.075 42.224 38.460 -0.519 0.000 1.230 4 Y HN -0.023 8.494 8.280 0.395 0.000 0.455 5 T N 2.766 117.415 114.554 0.159 0.000 2.856 5 T HA 0.542 5.119 4.350 0.105 -0.164 0.283 5 T C -1.579 172.995 174.700 -0.210 0.000 1.008 5 T CA -0.291 61.835 62.100 0.044 0.000 0.997 5 T CB 2.021 70.859 68.868 -0.050 0.000 0.992 5 T HN 0.498 8.781 8.240 0.071 0.000 0.454 6 C N 7.527 126.509 119.300 -0.530 0.000 2.619 6 C HA 0.127 3.598 4.460 -1.649 0.000 0.389 6 C C 1.637 176.402 174.990 -0.375 0.000 1.314 6 C CA -0.461 57.981 59.018 -0.960 0.000 1.678 6 C CB -0.226 27.110 27.740 -0.675 0.000 2.398 6 C HN 0.658 8.751 8.230 -0.229 0.000 0.582 7 T N 9.336 123.723 114.554 -0.279 0.000 3.118 7 T HA -0.073 4.211 4.350 -0.110 0.000 0.260 7 T C 0.219 174.864 174.700 -0.091 0.000 1.139 7 T CA 2.312 64.337 62.100 -0.126 0.000 1.085 7 T CB -0.494 68.334 68.868 -0.067 0.000 0.934 7 T HN 0.507 8.554 8.240 -0.321 0.000 0.518 8 V N 1.531 121.380 119.914 -0.107 0.000 2.500 8 V HA -0.077 4.017 4.120 -0.045 0.000 0.243 8 V C 1.211 177.275 176.094 -0.050 0.000 1.039 8 V CA 2.341 64.603 62.300 -0.063 0.000 1.053 8 V CB 0.260 32.050 31.823 -0.054 0.000 0.695 8 V HN -0.072 7.969 8.190 -0.158 0.055 0.463 9 C N -4.774 114.492 119.300 -0.057 0.000 3.545 9 C HA 0.450 4.900 4.460 -0.016 0.000 0.368 9 C C 0.970 175.963 174.990 0.004 0.000 1.400 9 C CA -0.859 58.148 59.018 -0.018 0.000 1.848 9 C CB 3.357 31.095 27.740 -0.003 0.000 2.576 9 C HN -0.239 7.937 8.230 -0.089 0.000 0.683 10 G N 1.296 110.089 108.800 -0.011 0.000 2.176 10 G HA2 -0.391 3.598 3.960 -0.025 0.000 0.232 10 G HA3 -0.391 3.575 3.960 0.009 0.000 0.232 10 G C -0.960 173.973 174.900 0.055 0.000 0.986 10 G CA -0.205 44.897 45.100 0.004 0.000 0.643 10 G HN -0.114 8.146 8.290 -0.050 0.000 0.522 11 Y N 2.568 122.862 120.300 -0.010 0.000 2.811 11 Y HA -0.282 4.316 4.550 0.080 0.000 0.334 11 Y C -1.404 174.577 175.900 0.134 0.000 1.247 11 Y CA 1.239 59.385 58.100 0.077 0.000 1.526 11 Y CB 0.633 39.172 38.460 0.132 0.000 1.284 11 Y HN -0.727 7.609 8.280 0.197 0.062 0.586 12 I N 7.511 127.750 120.570 -0.551 0.000 2.339 12 I HA 0.133 4.378 4.170 -0.135 -0.156 0.290 12 I C -1.011 174.732 176.117 -0.624 0.000 0.994 12 I CA -1.136 59.933 61.300 -0.386 0.000 1.191 12 I CB 1.128 39.005 38.000 -0.205 0.000 1.343 12 I HN 0.052 7.899 8.210 -0.605 0.000 0.458 13 Y N 9.955 130.167 120.300 -0.146 0.000 2.436 13 Y HA -0.069 4.527 4.550 0.076 0.000 0.343 13 Y C -2.343 173.603 175.900 0.077 0.000 1.008 13 Y CA -0.259 57.913 58.100 0.120 0.000 1.241 13 Y CB 1.203 39.927 38.460 0.440 0.000 1.153 13 Y HN 0.494 8.956 8.280 0.303 0.000 0.521 14 N N 8.676 126.987 118.700 -0.647 0.000 2.476 14 N HA 0.386 4.952 4.740 -0.290 0.000 0.257 14 N C -1.644 173.453 175.510 -0.688 0.000 0.970 14 N CA -4.388 48.384 53.050 -0.463 0.000 0.938 14 N CB 1.399 39.733 38.487 -0.255 0.000 1.144 14 N HN 0.172 8.164 8.380 -0.646 0.000 0.500 15 P HA -0.111 4.138 4.420 -0.285 0.000 0.219 15 P C 1.095 178.314 177.300 -0.135 0.000 1.146 15 P CA 1.808 64.770 63.100 -0.229 0.000 0.808 15 P CB 0.592 32.346 31.700 0.090 0.000 0.779 16 E N -3.003 117.125 120.200 -0.120 0.000 2.204 16 E HA -0.261 4.064 4.350 -0.042 0.000 0.194 16 E C 1.038 177.598 176.600 -0.067 0.000 0.989 16 E CA 2.240 58.599 56.400 -0.068 0.000 0.824 16 E CB -0.412 29.256 29.700 -0.053 0.000 0.756 16 E HN -0.379 8.152 8.360 -0.133 -0.251 0.477 17 D N -3.984 116.351 120.400 -0.110 0.000 2.324 17 D HA 0.092 4.713 4.640 -0.032 0.000 0.212 17 D C 0.915 177.196 176.300 -0.032 0.000 0.984 17 D CA 0.403 54.364 54.000 -0.065 0.000 0.885 17 D CB 1.292 42.053 40.800 -0.065 0.000 0.996 17 D HN -0.565 7.558 8.370 -0.172 0.144 0.505 18 G N 0.119 108.862 108.800 -0.095 0.000 2.601 18 G HA2 -0.429 3.624 3.960 0.155 0.000 0.252 18 G HA3 -0.429 3.698 3.960 0.101 -0.107 0.252 18 G C -1.741 173.294 174.900 0.224 0.000 1.294 18 G CA -0.008 45.140 45.100 0.081 0.000 0.912 18 G HN -0.332 7.823 8.290 -0.225 0.000 0.574 19 D N 0.199 120.774 120.400 0.292 0.000 2.735 19 D HA 0.541 5.374 4.640 0.322 0.000 0.291 19 D C -0.908 175.525 176.300 0.222 0.000 1.205 19 D CA -2.475 51.730 54.000 0.342 0.000 0.777 19 D CB 0.291 41.436 40.800 0.575 0.000 1.234 19 D HN -0.286 8.120 8.370 0.237 0.106 0.520 20 P HA -0.039 4.545 4.420 0.090 -0.110 0.218 20 P C 0.880 178.237 177.300 0.095 0.000 1.149 20 P CA 1.691 64.852 63.100 0.101 0.000 0.817 20 P CB 0.366 32.110 31.700 0.074 0.000 0.785 21 D N -1.875 118.588 120.400 0.105 0.000 2.310 21 D HA -0.140 4.539 4.640 0.065 0.000 0.212 21 D C 0.595 176.947 176.300 0.086 0.000 0.965 21 D CA 2.162 56.212 54.000 0.082 0.000 0.879 21 D CB -0.737 40.107 40.800 0.072 0.000 0.921 21 D HN 0.484 8.902 8.370 0.119 0.024 0.510 22 N N -2.988 115.792 118.700 0.133 0.000 2.275 22 N HA 0.190 4.990 4.740 0.101 0.000 0.236 22 N C -0.098 175.502 175.510 0.150 0.000 1.154 22 N CA -0.555 52.584 53.050 0.149 0.000 0.866 22 N CB 0.525 39.142 38.487 0.216 0.000 1.093 22 N HN -0.667 7.765 8.380 0.163 0.046 0.515 23 G N -1.457 107.403 108.800 0.100 0.000 2.143 23 G HA2 -0.320 3.666 3.960 0.045 0.000 0.249 23 G HA3 -0.320 3.670 3.960 0.051 0.000 0.249 23 G C -0.543 174.373 174.900 0.028 0.000 0.981 23 G CA 0.212 45.346 45.100 0.058 0.000 0.665 23 G HN -0.289 7.873 8.290 0.097 0.186 0.528 24 V N 2.185 122.124 119.914 0.041 0.000 2.294 24 V HA 0.067 4.142 4.120 -0.075 0.000 0.272 24 V C -1.122 174.993 176.094 0.034 0.000 1.027 24 V CA -1.478 60.806 62.300 -0.026 0.000 0.823 24 V CB -0.864 30.880 31.823 -0.132 0.000 1.030 24 V HN -0.546 7.656 8.190 0.093 0.044 0.457 25 N N 9.198 127.905 118.700 0.012 0.000 2.503 25 N HA 0.176 4.937 4.740 0.035 0.000 0.267 25 N C -2.084 173.447 175.510 0.035 0.000 1.214 25 N CA -2.070 50.995 53.050 0.024 0.000 0.959 25 N CB -0.413 38.079 38.487 0.008 0.000 1.142 25 N HN 0.147 8.519 8.380 -0.014 0.000 0.455 26 P HA -0.409 4.017 4.420 0.011 0.000 0.264 26 P C 0.655 177.963 177.300 0.014 0.000 1.179 26 P CA 1.439 64.549 63.100 0.016 0.000 0.763 26 P CB 0.098 31.802 31.700 0.008 0.000 0.806 27 G N 3.047 111.855 108.800 0.014 0.000 2.176 27 G HA2 -0.416 3.553 3.960 0.015 0.000 0.253 27 G HA3 -0.416 3.550 3.960 0.011 0.000 0.253 27 G C -0.402 174.516 174.900 0.029 0.000 0.979 27 G CA 0.082 45.192 45.100 0.017 0.000 0.641 27 G HN 0.716 9.009 8.290 0.005 0.000 0.530 28 T N 4.781 119.365 114.554 0.050 0.000 2.729 28 T HA -0.040 4.306 4.350 -0.008 0.000 0.296 28 T C -1.079 173.670 174.700 0.081 0.000 0.928 28 T CA 1.152 63.268 62.100 0.026 0.000 1.045 28 T CB 0.296 69.148 68.868 -0.028 0.000 0.902 28 T HN -0.718 7.503 8.240 0.065 0.059 0.500 29 D N 7.361 127.779 120.400 0.030 0.000 2.399 29 D HA -0.040 4.695 4.640 0.158 0.000 0.241 29 D C 0.963 177.222 176.300 -0.069 0.000 1.133 29 D CA -0.656 53.383 54.000 0.065 0.000 0.890 29 D CB 1.363 42.182 40.800 0.032 0.000 1.201 29 D HN 0.275 8.646 8.370 0.002 0.000 0.432 30 F N 6.084 125.880 119.950 -0.257 0.000 2.120 30 F HA -0.452 3.565 4.527 -0.851 0.000 0.300 30 F C 0.926 176.393 175.800 -0.555 0.000 1.095 30 F CA 4.695 62.297 58.000 -0.664 0.000 1.249 30 F CB 0.522 38.819 39.000 -1.172 0.000 0.995 30 F HN 0.664 9.062 8.300 0.164 0.000 0.480 31 K N -4.167 116.075 120.400 -0.264 0.000 2.152 31 K HA -0.344 3.826 4.320 -0.250 0.000 0.206 31 K C 0.282 176.710 176.600 -0.286 0.000 1.048 31 K CA 2.267 58.414 56.287 -0.233 0.000 0.933 31 K CB -0.925 31.530 32.500 -0.074 0.000 0.721 31 K HN 0.061 8.223 8.250 -0.124 0.013 0.447 32 D N -2.044 118.190 120.400 -0.276 0.000 2.349 32 D HA -0.034 4.485 4.640 -0.202 0.000 0.215 32 D C 0.125 176.225 176.300 -0.333 0.000 1.016 32 D CA 0.457 54.312 54.000 -0.242 0.000 0.870 32 D CB 0.206 40.911 40.800 -0.157 0.000 0.917 32 D HN -0.581 7.503 8.370 -0.254 0.134 0.524 33 I N 2.368 122.613 120.570 -0.543 0.000 2.683 33 I HA -0.119 3.718 4.170 -0.554 0.000 0.286 33 I C -1.769 174.070 176.117 -0.463 0.000 1.175 33 I CA -0.907 59.996 61.300 -0.662 0.000 1.429 33 I CB -0.322 36.956 38.000 -1.202 0.000 1.371 33 I HN -0.830 6.844 8.210 -0.636 0.154 0.569 34 P HA -0.046 4.276 4.420 -0.163 0.000 0.265 34 P C -0.681 176.528 177.300 -0.152 0.000 1.187 34 P CA 0.439 63.433 63.100 -0.177 0.000 0.766 34 P CB 0.586 32.227 31.700 -0.097 0.000 0.820 35 D N 0.088 120.417 120.400 -0.118 0.000 2.378 35 D HA -0.189 4.368 4.640 -0.139 0.000 0.227 35 D C 0.177 176.461 176.300 -0.026 0.000 1.012 35 D CA 1.731 55.675 54.000 -0.093 0.000 0.905 35 D CB -0.112 40.641 40.800 -0.080 0.000 0.895 35 D HN 0.362 8.668 8.370 -0.106 0.000 0.532 36 D N -4.504 115.896 120.400 -0.001 0.000 2.349 36 D HA -0.059 4.587 4.640 0.011 0.000 0.214 36 D C -0.358 175.980 176.300 0.063 0.000 1.063 36 D CA -0.749 53.263 54.000 0.020 0.000 0.847 36 D CB -0.882 39.921 40.800 0.005 0.000 0.933 36 D HN -0.180 8.121 8.370 -0.012 0.062 0.513 37 W N 2.564 123.773 121.300 -0.151 0.000 2.158 37 W HA -0.064 4.525 4.660 -0.118 0.000 0.339 37 W C -1.607 174.836 176.519 -0.127 0.000 1.294 37 W CA 2.097 59.348 57.345 -0.156 0.000 1.231 37 W CB 0.530 29.846 29.460 -0.240 0.000 1.143 37 W HN -0.508 7.722 8.180 0.174 0.055 0.571 38 V N 0.864 120.344 119.914 -0.723 0.000 3.001 38 V HA 0.282 4.254 4.120 -0.426 -0.107 0.314 38 V C -1.603 173.704 176.094 -1.312 0.000 1.099 38 V CA -3.418 58.457 62.300 -0.707 0.000 0.989 38 V CB 2.466 34.075 31.823 -0.357 0.000 1.040 38 V HN -0.294 7.349 8.190 -0.913 0.000 0.434 39 C N 3.974 122.887 119.300 -0.646 0.000 2.523 39 C HA 0.006 4.138 4.460 -0.548 0.000 0.406 39 C C 0.936 175.590 174.990 -0.560 0.000 1.449 39 C CA -1.149 57.587 59.018 -0.468 0.000 1.588 39 C CB -0.220 27.508 27.740 -0.020 0.000 2.514 39 C HN 0.302 8.362 8.230 -0.283 0.000 0.606 40 P HA -0.088 4.112 4.420 -0.368 0.000 0.221 40 P C -0.348 176.780 177.300 -0.286 0.000 1.150 40 P CA 1.919 64.769 63.100 -0.418 0.000 0.800 40 P CB -0.064 31.442 31.700 -0.323 0.000 0.787 41 L N -2.893 118.151 121.223 -0.298 0.000 2.168 41 L HA 0.042 4.321 4.340 -0.103 0.000 0.203 41 L C 0.802 177.611 176.870 -0.101 0.000 1.078 41 L CA 1.482 56.241 54.840 -0.135 0.000 0.780 41 L CB 1.018 43.042 42.059 -0.057 0.000 0.939 41 L HN -0.067 7.869 8.230 -0.424 0.040 0.451 42 C N -5.421 113.812 119.300 -0.112 0.000 3.403 42 C HA 0.466 4.887 4.460 -0.064 0.000 0.317 42 C C 0.997 175.936 174.990 -0.086 0.000 1.346 42 C CA -0.827 58.144 59.018 -0.078 0.000 1.743 42 C CB 2.989 30.699 27.740 -0.050 0.000 2.308 42 C HN -0.227 7.916 8.230 -0.146 0.000 0.675 43 G N 3.226 111.949 108.800 -0.128 0.000 2.176 43 G HA2 -0.334 3.582 3.960 -0.177 0.000 0.253 43 G HA3 -0.334 3.564 3.960 -0.102 0.000 0.253 43 G C -0.550 174.296 174.900 -0.089 0.000 0.979 43 G CA 0.310 45.334 45.100 -0.128 0.000 0.641 43 G HN 0.008 8.198 8.290 -0.167 0.000 0.530 44 V N -1.989 117.901 119.914 -0.041 0.000 2.953 44 V HA 0.300 4.424 4.120 0.006 0.000 0.304 44 V C -0.052 176.090 176.094 0.081 0.000 1.073 44 V CA -2.023 60.290 62.300 0.021 0.000 1.064 44 V CB 0.840 32.688 31.823 0.043 0.000 1.047 44 V HN -0.945 7.166 8.190 -0.043 0.053 0.478 45 G N -0.568 108.299 108.800 0.111 0.000 2.616 45 G HA2 0.081 4.093 3.960 0.086 0.000 0.268 45 G HA3 0.081 4.108 3.960 0.113 0.000 0.268 45 G C 0.456 175.550 174.900 0.324 0.000 1.213 45 G CA -0.981 44.207 45.100 0.147 0.000 0.926 45 G HN 0.204 8.548 8.290 0.090 0.000 0.523 46 K N 0.210 120.767 120.400 0.262 0.000 2.152 46 K HA -0.377 4.175 4.320 0.388 0.000 0.206 46 K C 1.744 178.618 176.600 0.458 0.000 1.048 46 K CA 3.603 60.090 56.287 0.333 0.000 0.933 46 K CB -0.193 32.335 32.500 0.047 0.000 0.721 46 K HN 0.409 8.761 8.250 0.169 0.000 0.447 47 D N -5.683 114.893 120.400 0.294 0.000 2.378 47 D HA -0.231 4.560 4.640 0.252 0.000 0.222 47 D C 0.682 177.138 176.300 0.259 0.000 0.980 47 D CA 1.315 55.462 54.000 0.246 0.000 0.907 47 D CB -1.837 39.053 40.800 0.151 0.000 0.899 47 D HN 0.271 8.745 8.370 0.229 0.033 0.527 48 Q N -3.353 116.644 119.800 0.327 0.000 2.280 48 Q HA 0.153 4.584 4.340 0.151 0.000 0.201 48 Q C -1.008 175.113 176.000 0.201 0.000 0.890 48 Q CA -1.229 54.698 55.803 0.207 0.000 0.947 48 Q CB 0.009 28.815 28.738 0.114 0.000 1.081 48 Q HN -0.646 7.816 8.270 0.408 0.054 0.502 49 F N 0.356 120.422 119.950 0.194 0.000 2.377 49 F HA 0.417 5.228 4.527 0.143 -0.197 0.328 49 F C -0.068 175.802 175.800 0.118 0.000 1.094 49 F CA -0.723 57.376 58.000 0.164 0.000 1.093 49 F CB 1.919 41.016 39.000 0.163 0.000 1.214 49 F HN -0.508 8.036 8.300 0.698 0.175 0.518 50 E N -0.603 119.721 120.200 0.207 0.000 2.340 50 E HA 0.306 4.737 4.350 0.135 0.000 0.273 50 E C -1.948 174.542 176.600 -0.183 0.000 0.891 50 E CA -2.605 53.836 56.400 0.068 0.000 0.757 50 E CB 3.138 32.835 29.700 -0.005 0.000 1.231 50 E HN 0.281 8.739 8.360 0.164 0.000 0.439 51 E N 2.621 122.537 120.200 -0.473 0.000 2.413 51 E HA -0.114 3.213 4.350 -1.887 -0.110 0.263 51 E C -0.175 176.137 176.600 -0.480 0.000 1.015 51 E CA 0.751 56.567 56.400 -0.973 0.000 0.916 51 E CB 0.950 30.248 29.700 -0.670 0.000 0.947 51 E HN 0.321 8.525 8.360 -0.259 0.000 0.440 52 V N 8.928 128.590 119.914 -0.420 0.000 2.353 52 V HA -0.090 3.923 4.120 -0.179 0.000 0.264 52 V C -1.208 174.778 176.094 -0.180 0.000 1.049 52 V CA 0.196 62.362 62.300 -0.223 0.000 0.896 52 V CB -0.126 31.606 31.823 -0.152 0.000 1.025 52 V HN 0.242 8.103 8.190 -0.548 0.000 0.475 53 E N 0.000 120.119 120.200 -0.135 0.000 0.000 53 E HA 0.000 4.292 4.350 -0.096 0.000 0.000 53 E CA 0.000 56.344 56.400 -0.093 0.000 0.000 53 E CB 0.000 29.656 29.700 -0.073 0.000 0.000 53 E HN 0.000 8.283 8.360 -0.129 0.000 0.000