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 3o27_1_B DATA FIRST_RESID 4 DATA SEQUENCE GIRKLVVLNP RAXXXXXXXX TFYLLIPKDI AEALDIKPDD TFILNMEQKD DATA SEQUENCE GDIVLSYKRV KELKI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 4 G C 0.000 174.901 174.900 0.002 0.000 0.946 4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 5 I N -0.059 120.512 120.570 0.002 0.000 2.797 5 I HA 0.944 5.113 4.170 -0.001 0.000 0.307 5 I C -0.921 175.197 176.117 0.002 0.000 1.033 5 I CA -1.737 59.564 61.300 0.002 0.000 1.071 5 I CB 2.179 40.180 38.000 0.002 0.000 1.255 5 I HN 0.087 nan 8.210 nan 0.000 0.445 6 R N 4.685 125.186 120.500 0.002 0.000 2.633 6 R HA 0.327 4.667 4.340 -0.001 0.000 0.255 6 R C -1.975 174.326 176.300 0.002 0.000 1.106 6 R CA -0.837 55.264 56.100 0.002 0.000 0.959 6 R CB 1.503 31.804 30.300 0.003 0.000 1.259 6 R HN 0.448 nan 8.270 nan 0.000 0.453 7 K N 4.282 124.684 120.400 0.002 0.000 2.235 7 K HA 0.411 4.731 4.320 -0.001 0.000 0.266 7 K C -0.997 175.605 176.600 0.002 0.000 0.980 7 K CA -0.645 55.643 56.287 0.002 0.000 0.849 7 K CB 1.168 33.669 32.500 0.002 0.000 1.098 7 K HN 0.500 nan 8.250 nan 0.000 0.445 8 L N 0.857 122.082 121.223 0.002 0.000 2.350 8 L HA 0.629 4.969 4.340 -0.001 0.000 0.260 8 L C -0.681 176.190 176.870 0.002 0.000 1.015 8 L CA -1.076 53.765 54.840 0.002 0.000 0.821 8 L CB 1.368 43.429 42.059 0.003 0.000 1.370 8 L HN 0.159 nan 8.230 nan 0.000 0.416 9 V N 2.394 122.309 119.914 0.001 0.000 2.509 9 V HA 0.754 4.873 4.120 -0.001 0.000 0.284 9 V C -0.631 175.463 176.094 0.001 0.000 1.047 9 V CA -0.212 62.089 62.300 0.000 0.000 0.952 9 V CB 1.666 33.488 31.823 -0.001 0.000 0.988 9 V HN 0.710 nan 8.190 nan 0.000 0.469 10 V N 7.297 127.212 119.914 0.002 0.000 2.680 10 V HA 0.566 4.686 4.120 -0.001 0.000 0.309 10 V C -0.320 175.776 176.094 0.003 0.000 1.052 10 V CA -0.628 61.674 62.300 0.003 0.000 0.908 10 V CB 1.926 33.752 31.823 0.004 0.000 1.001 10 V HN 0.804 nan 8.190 nan 0.000 0.431 11 L N 3.830 125.055 121.223 0.004 0.000 2.362 11 L HA 0.636 4.975 4.340 -0.001 0.000 0.271 11 L C -0.758 176.121 176.870 0.015 0.000 1.002 11 L CA -0.640 54.204 54.840 0.007 0.000 0.818 11 L CB 2.189 44.248 42.059 -0.001 0.000 1.298 11 L HN 0.570 nan 8.230 nan 0.000 0.420 12 N N 1.340 120.056 118.700 0.027 0.000 2.272 12 N HA 0.522 5.261 4.740 -0.001 0.000 0.305 12 N C -2.661 172.893 175.510 0.074 0.000 1.103 12 N CA -1.339 51.737 53.050 0.043 0.000 0.791 12 N CB 1.562 40.077 38.487 0.046 0.000 1.356 12 N HN 0.295 nan 8.380 nan 0.000 0.486 13 P HA 0.138 nan 4.420 nan 0.000 0.271 13 P C -0.923 176.540 177.300 0.271 0.000 1.233 13 P CA -0.136 63.084 63.100 0.200 0.000 0.764 13 P CB 0.320 32.132 31.700 0.186 0.000 0.825 14 R N 2.732 123.361 120.500 0.215 0.000 2.215 14 R HA 0.725 5.064 4.340 -0.001 0.000 0.336 14 R C -0.063 176.284 176.300 0.078 0.000 0.996 14 R CA -0.706 55.471 56.100 0.128 0.000 0.847 14 R CB 0.822 31.157 30.300 0.060 0.000 1.127 14 R HN 0.341 nan 8.270 nan 0.000 0.465 25 F N 1.681 121.689 119.950 0.096 0.000 2.480 25 F HA 0.812 5.339 4.527 -0.000 0.000 0.329 25 F C -0.406 175.436 175.800 0.071 0.000 1.091 25 F CA -0.917 57.159 58.000 0.126 0.000 0.972 25 F CB 1.259 40.288 39.000 0.047 0.000 1.150 25 F HN 0.532 nan 8.300 nan 0.000 0.467 26 Y N 1.641 122.027 120.300 0.144 0.000 2.570 26 Y HA 0.708 5.257 4.550 -0.000 0.000 0.345 26 Y C -0.683 175.235 175.900 0.031 0.000 1.014 26 Y CA -1.293 56.842 58.100 0.058 0.000 1.063 26 Y CB 1.816 40.276 38.460 0.000 0.000 1.272 26 Y HN 0.315 nan 8.280 nan 0.000 0.477 27 L N 2.914 124.192 121.223 0.091 0.000 2.346 27 L HA 0.475 4.814 4.340 -0.001 0.000 0.276 27 L C -0.888 175.958 176.870 -0.040 0.000 1.006 27 L CA -1.082 53.758 54.840 -0.001 0.000 0.817 27 L CB 1.804 43.807 42.059 -0.093 0.000 1.272 27 L HN 0.446 nan 8.230 nan 0.000 0.421 28 L N 4.075 125.280 121.223 -0.029 0.000 2.395 28 L HA 0.414 4.754 4.340 -0.001 0.000 0.269 28 L C -0.481 176.341 176.870 -0.081 0.000 1.133 28 L CA 0.475 55.288 54.840 -0.044 0.000 0.812 28 L CB 0.725 42.770 42.059 -0.023 0.000 1.125 28 L HN 0.388 nan 8.230 nan 0.000 0.452 29 I N 5.882 126.402 120.570 -0.083 0.000 2.347 29 I HA 0.296 4.466 4.170 -0.001 0.000 0.283 29 I C -1.972 174.117 176.117 -0.046 0.000 1.058 29 I CA -1.818 59.431 61.300 -0.087 0.000 1.202 29 I CB 0.878 38.816 38.000 -0.103 0.000 1.386 29 I HN 0.554 nan 8.210 nan 0.000 0.475 30 P HA -0.100 nan 4.420 nan 0.000 0.261 30 P C 0.613 177.905 177.300 -0.013 0.000 1.158 30 P CA 0.256 63.345 63.100 -0.020 0.000 0.758 30 P CB 0.505 32.196 31.700 -0.014 0.000 0.763 31 K N 2.503 122.898 120.400 -0.010 0.000 2.032 31 K HA -0.278 4.042 4.320 -0.001 0.000 0.218 31 K C 1.104 177.704 176.600 -0.000 0.000 1.054 31 K CA 1.941 58.225 56.287 -0.005 0.000 0.941 31 K CB -0.847 31.650 32.500 -0.005 0.000 0.720 31 K HN 0.367 nan 8.250 nan 0.000 0.449 32 D N 0.911 121.311 120.400 0.000 0.000 2.149 32 D HA -0.104 4.536 4.640 -0.001 0.000 0.198 32 D C 2.029 178.334 176.300 0.008 0.000 0.990 32 D CA 1.047 55.049 54.000 0.004 0.000 0.839 32 D CB -0.215 40.587 40.800 0.003 0.000 0.948 32 D HN 0.276 nan 8.370 nan 0.000 0.460 33 I N 0.675 121.248 120.570 0.006 0.000 2.233 33 I HA -0.201 3.969 4.170 -0.001 0.000 0.243 33 I C 2.462 178.591 176.117 0.020 0.000 1.093 33 I CA 0.821 62.128 61.300 0.012 0.000 1.380 33 I CB -0.286 37.718 38.000 0.006 0.000 1.067 33 I HN -0.073 nan 8.210 nan 0.000 0.413 34 A N 0.484 123.312 122.820 0.013 0.000 1.892 34 A HA -0.312 4.007 4.320 -0.001 0.000 0.218 34 A C 2.316 179.918 177.584 0.029 0.000 1.188 34 A CA 2.299 54.350 52.037 0.023 0.000 0.631 34 A CB -0.746 18.259 19.000 0.010 0.000 0.822 34 A HN 0.527 nan 8.150 nan 0.000 0.447 35 E N -0.433 119.779 120.200 0.019 0.000 2.047 35 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 35 E C 2.264 178.877 176.600 0.021 0.000 0.987 35 E CA 0.935 57.346 56.400 0.018 0.000 0.799 35 E CB -0.285 29.423 29.700 0.012 0.000 0.752 35 E HN 0.520 nan 8.360 nan 0.000 0.449 36 A N 1.298 124.130 122.820 0.020 0.000 1.892 36 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 36 A C 2.093 179.694 177.584 0.028 0.000 1.188 36 A CA 1.512 53.562 52.037 0.021 0.000 0.631 36 A CB -0.719 18.294 19.000 0.020 0.000 0.822 36 A HN 0.347 nan 8.150 nan 0.000 0.447 37 L N -0.941 120.305 121.223 0.039 0.000 2.612 37 L HA 0.072 4.412 4.340 -0.001 0.000 0.230 37 L C 0.481 177.381 176.870 0.050 0.000 1.140 37 L CA 0.447 55.317 54.840 0.050 0.000 0.896 37 L CB -0.553 41.551 42.059 0.076 0.000 1.065 37 L HN 0.504 nan 8.230 nan 0.000 0.447 38 D N 1.307 121.732 120.400 0.040 0.000 2.697 38 D HA -0.214 4.426 4.640 -0.001 0.000 0.235 38 D C 0.134 176.465 176.300 0.052 0.000 1.167 38 D CA 0.236 54.258 54.000 0.037 0.000 0.656 38 D CB -0.426 40.389 40.800 0.025 0.000 1.025 38 D HN -0.012 nan 8.370 nan 0.000 0.419 39 I N 0.864 121.477 120.570 0.072 0.000 2.683 39 I HA 0.021 4.191 4.170 -0.001 0.000 0.286 39 I C 1.250 177.415 176.117 0.080 0.000 1.175 39 I CA 0.817 62.181 61.300 0.108 0.000 1.429 39 I CB 0.393 38.462 38.000 0.113 0.000 1.371 39 I HN 0.148 nan 8.210 nan 0.000 0.569 40 K N 8.122 128.577 120.400 0.091 0.000 2.318 40 K HA 0.364 4.683 4.320 -0.001 0.000 0.249 40 K C -1.741 174.910 176.600 0.084 0.000 0.942 40 K CA -1.487 54.839 56.287 0.065 0.000 0.808 40 K CB 2.127 34.653 32.500 0.044 0.000 1.189 40 K HN 0.274 nan 8.250 nan 0.000 0.428 41 P HA -0.185 nan 4.420 nan 0.000 0.229 41 P C -0.197 177.148 177.300 0.075 0.000 1.150 41 P CA 1.327 64.468 63.100 0.068 0.000 0.765 41 P CB 0.238 31.964 31.700 0.044 0.000 0.783 42 D N -2.023 118.417 120.400 0.066 0.000 2.431 42 D HA 0.060 4.699 4.640 -0.001 0.000 0.213 42 D C -0.016 176.318 176.300 0.056 0.000 1.130 42 D CA -0.323 53.710 54.000 0.056 0.000 0.834 42 D CB -0.214 40.607 40.800 0.035 0.000 0.985 42 D HN 0.008 nan 8.370 nan 0.000 0.504 43 D N 1.401 121.849 120.400 0.080 0.000 2.400 43 D HA 0.138 4.778 4.640 -0.001 0.000 0.238 43 D C 0.038 176.368 176.300 0.049 0.000 1.157 43 D CA 0.666 54.683 54.000 0.028 0.000 0.889 43 D CB 1.138 41.974 40.800 0.059 0.000 1.199 43 D HN -0.102 nan 8.370 nan 0.000 0.436 44 T N 1.909 116.408 114.554 -0.093 0.000 2.786 44 T HA 0.465 4.815 4.350 -0.001 0.000 0.283 44 T C -0.407 174.212 174.700 -0.136 0.000 0.992 44 T CA -0.447 61.642 62.100 -0.018 0.000 0.954 44 T CB 0.300 69.155 68.868 -0.022 0.000 0.934 44 T HN 0.077 nan 8.240 nan 0.000 0.440 45 F N 2.673 122.662 119.950 0.066 0.000 2.546 45 F HA 0.673 5.199 4.527 -0.001 0.000 0.320 45 F C 0.283 176.120 175.800 0.061 0.000 1.076 45 F CA -1.420 56.632 58.000 0.087 0.000 0.928 45 F CB 1.383 40.484 39.000 0.168 0.000 1.189 45 F HN 0.448 nan 8.300 nan 0.000 0.465 46 I N 1.191 121.895 120.570 0.223 0.000 2.562 46 I HA 0.638 4.807 4.170 -0.001 0.000 0.301 46 I C -1.389 174.737 176.117 0.015 0.000 1.003 46 I CA -1.196 60.157 61.300 0.088 0.000 1.127 46 I CB 1.912 39.932 38.000 0.034 0.000 1.304 46 I HN 0.389 nan 8.210 nan 0.000 0.446 47 L N 5.354 126.512 121.223 -0.109 0.000 2.264 47 L HA 0.523 4.862 4.340 -0.001 0.000 0.287 47 L C -0.907 175.831 176.870 -0.220 0.000 1.039 47 L CA 0.114 54.757 54.840 -0.329 0.000 0.829 47 L CB 0.201 42.011 42.059 -0.416 0.000 1.211 47 L HN 0.580 nan 8.230 nan 0.000 0.427 48 N N 5.762 124.345 118.700 -0.195 0.000 2.430 48 N HA 0.531 5.271 4.740 -0.001 0.000 0.292 48 N C -0.835 174.601 175.510 -0.124 0.000 1.051 48 N CA -0.302 52.678 53.050 -0.116 0.000 0.917 48 N CB 1.952 40.403 38.487 -0.061 0.000 1.164 48 N HN 0.597 nan 8.380 nan 0.000 0.484 49 M N 1.390 120.936 119.600 -0.089 0.000 2.508 49 M HA 0.401 4.881 4.480 -0.001 0.000 0.327 49 M C -0.356 175.917 176.300 -0.045 0.000 1.160 49 M CA -0.454 54.803 55.300 -0.073 0.000 0.980 49 M CB 1.849 34.407 32.600 -0.070 0.000 1.693 49 M HN 0.346 nan 8.290 nan 0.000 0.452 50 E N 0.989 121.169 120.200 -0.033 0.000 2.433 50 E HA 0.419 4.769 4.350 -0.001 0.000 0.278 50 E C -1.555 175.035 176.600 -0.017 0.000 0.976 50 E CA -1.126 55.261 56.400 -0.021 0.000 0.793 50 E CB 2.059 31.751 29.700 -0.014 0.000 1.311 50 E HN 0.417 nan 8.360 nan 0.000 0.460 51 Q N 1.389 121.181 119.800 -0.014 0.000 2.312 51 Q HA 0.526 4.866 4.340 -0.001 0.000 0.263 51 Q C -1.070 174.925 176.000 -0.008 0.000 0.995 51 Q CA -0.510 55.286 55.803 -0.012 0.000 0.853 51 Q CB 2.670 31.400 28.738 -0.012 0.000 1.300 51 Q HN 0.440 nan 8.270 nan 0.000 0.448 52 K N 1.289 121.685 120.400 -0.006 0.000 2.562 52 K HA 0.176 4.496 4.320 -0.001 0.000 0.267 52 K C -1.285 175.313 176.600 -0.003 0.000 0.938 52 K CA -0.397 55.888 56.287 -0.003 0.000 0.840 52 K CB 1.095 33.595 32.500 -0.001 0.000 1.390 52 K HN 0.381 nan 8.250 nan 0.000 0.428 53 D N 2.387 122.785 120.400 -0.002 0.000 2.737 53 D HA -0.195 4.445 4.640 -0.001 0.000 0.233 53 D C 0.620 176.918 176.300 -0.004 0.000 1.155 53 D CA 2.218 56.217 54.000 -0.002 0.000 0.667 53 D CB -1.241 39.558 40.800 -0.001 0.000 1.060 53 D HN 1.048 nan 8.370 nan 0.000 0.427 54 G N -0.757 108.040 108.800 -0.005 0.000 2.155 54 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.257 54 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.257 54 G C -0.030 174.865 174.900 -0.009 0.000 0.983 54 G CA 0.517 45.613 45.100 -0.007 0.000 0.676 54 G HN 0.622 nan 8.290 nan 0.000 0.528 55 D N -0.970 119.425 120.400 -0.009 0.000 2.596 55 D HA 0.566 5.206 4.640 -0.001 0.000 0.262 55 D C 0.894 177.187 176.300 -0.011 0.000 1.210 55 D CA -0.286 53.708 54.000 -0.011 0.000 0.873 55 D CB 1.210 42.004 40.800 -0.010 0.000 1.408 55 D HN 0.618 nan 8.370 nan 0.000 0.441 56 I N -1.330 119.231 120.570 -0.015 0.000 2.882 56 I HA 0.572 4.741 4.170 -0.001 0.000 0.286 56 I C -0.638 175.474 176.117 -0.009 0.000 1.139 56 I CA -0.431 60.859 61.300 -0.016 0.000 1.379 56 I CB 0.747 38.733 38.000 -0.024 0.000 1.410 56 I HN -0.009 nan 8.210 nan 0.000 0.594 57 V N 5.438 125.346 119.914 -0.010 0.000 2.668 57 V HA 0.362 4.482 4.120 -0.001 0.000 0.304 57 V C -0.270 175.819 176.094 -0.009 0.000 1.071 57 V CA -0.477 61.824 62.300 0.002 0.000 0.894 57 V CB 1.789 33.614 31.823 0.004 0.000 1.008 57 V HN 0.568 nan 8.190 nan 0.000 0.425 58 L N 3.633 124.868 121.223 0.020 0.000 2.283 58 L HA 0.507 4.846 4.340 -0.001 0.000 0.281 58 L C 0.108 176.997 176.870 0.032 0.000 1.033 58 L CA -0.091 54.738 54.840 -0.018 0.000 0.848 58 L CB 1.502 43.620 42.059 0.099 0.000 1.226 58 L HN 0.560 nan 8.230 nan 0.000 0.429 59 S N 2.430 118.089 115.700 -0.068 0.000 2.422 59 S HA 0.440 4.909 4.470 -0.001 0.000 0.298 59 S C -0.735 173.842 174.600 -0.039 0.000 1.118 59 S CA -0.349 57.866 58.200 0.025 0.000 1.083 59 S CB 0.271 63.481 63.200 0.016 0.000 0.971 59 S HN 0.230 nan 8.310 nan 0.000 0.478 60 Y N 2.465 122.800 120.300 0.057 0.000 2.595 60 Y HA 0.347 4.897 4.550 -0.000 0.000 0.336 60 Y C 0.433 176.561 175.900 0.381 0.000 0.996 60 Y CA -0.775 57.403 58.100 0.131 0.000 1.260 60 Y CB 0.502 38.895 38.460 -0.111 0.000 1.108 60 Y HN 0.472 nan 8.280 nan 0.000 0.509 61 K N 3.521 124.156 120.400 0.393 0.000 2.234 61 K HA 0.298 4.617 4.320 -0.001 0.000 0.282 61 K C -0.015 176.660 176.600 0.125 0.000 1.039 61 K CA -0.718 55.729 56.287 0.267 0.000 0.928 61 K CB 0.705 33.266 32.500 0.102 0.000 1.039 61 K HN 0.581 nan 8.250 nan 0.000 0.470 62 R N 4.892 125.248 120.500 -0.240 0.000 2.220 62 R HA 0.144 4.483 4.340 -0.001 0.000 0.340 62 R C -0.486 175.599 176.300 -0.359 0.000 1.076 62 R CA -0.508 55.072 56.100 -0.866 0.000 0.920 62 R CB 0.177 29.888 30.300 -0.981 0.000 1.062 62 R HN 0.531 nan 8.270 nan 0.000 0.469 63 V N 1.610 121.366 119.914 -0.264 0.000 3.109 63 V HA 0.426 4.545 4.120 -0.001 0.000 0.317 63 V C 0.539 176.563 176.094 -0.117 0.000 1.074 63 V CA -0.588 61.631 62.300 -0.135 0.000 1.033 63 V CB 1.940 33.719 31.823 -0.073 0.000 1.111 63 V HN 0.752 nan 8.190 nan 0.000 0.458 64 K N -0.241 120.114 120.400 -0.074 0.000 2.216 64 K HA 0.229 4.549 4.320 -0.001 0.000 0.207 64 K C 1.238 177.814 176.600 -0.039 0.000 1.041 64 K CA 0.628 56.881 56.287 -0.057 0.000 0.966 64 K CB 0.127 32.600 32.500 -0.046 0.000 0.955 64 K HN 0.794 nan 8.250 nan 0.000 0.468 65 E N 1.734 121.915 120.200 -0.030 0.000 2.441 65 E HA 0.061 4.411 4.350 -0.001 0.000 0.210 65 E C -0.441 176.149 176.600 -0.017 0.000 1.306 65 E CA 0.290 56.677 56.400 -0.020 0.000 1.307 65 E CB -0.162 29.529 29.700 -0.016 0.000 1.297 65 E HN 0.165 nan 8.360 nan 0.000 0.440 66 L N 0.821 122.033 121.223 -0.019 0.000 2.568 66 L HA 0.468 4.808 4.340 -0.001 0.000 0.257 66 L C -0.892 175.972 176.870 -0.008 0.000 1.024 66 L CA -1.058 53.776 54.840 -0.011 0.000 0.854 66 L CB 2.446 44.500 42.059 -0.009 0.000 1.460 66 L HN 0.019 nan 8.230 nan 0.000 0.409 67 K N 1.541 121.942 120.400 0.001 0.000 2.508 67 K HA 0.863 5.183 4.320 -0.001 0.000 0.260 67 K C -0.752 175.858 176.600 0.018 0.000 0.949 67 K CA -0.838 55.454 56.287 0.007 0.000 0.834 67 K CB 3.145 35.648 32.500 0.005 0.000 1.365 67 K HN 0.526 nan 8.250 nan 0.000 0.437 68 I N 0.000 120.585 120.570 0.025 0.000 0.000 68 I HA 0.000 4.170 4.170 -0.001 0.000 0.000 68 I CA 0.000 61.321 61.300 0.034 0.000 0.000 68 I CB 0.000 38.017 38.000 0.029 0.000 0.000 68 I HN 0.000 nan 8.210 nan 0.000 0.000