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 1c09_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGAGKDQFE 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 K N 1.754 122.238 120.400 0.139 0.000 2.174 2 K HA 0.510 4.831 4.320 0.000 0.000 0.275 2 K C -0.674 176.034 176.600 0.179 0.000 1.015 2 K CA -0.560 55.787 56.287 0.100 0.000 0.933 2 K CB 0.987 33.505 32.500 0.030 0.000 1.025 2 K HN 0.378 nan 8.250 nan 0.000 0.463 3 K N 1.623 122.056 120.400 0.054 0.000 2.218 3 K HA 0.250 4.570 4.320 0.000 0.000 0.276 3 K C -0.599 176.030 176.600 0.049 0.000 1.022 3 K CA -0.015 56.325 56.287 0.088 0.000 0.946 3 K CB 0.234 32.728 32.500 -0.010 0.000 1.000 3 K HN 0.298 nan 8.250 nan 0.000 0.468 4 Y N -0.546 119.780 120.300 0.044 0.000 2.485 4 Y HA 0.425 4.975 4.550 -0.000 0.000 0.345 4 Y C 0.298 176.307 175.900 0.183 0.000 0.998 4 Y CA -0.738 57.366 58.100 0.007 0.000 1.059 4 Y CB 2.456 40.706 38.460 -0.350 0.000 1.234 4 Y HN 0.479 nan 8.280 nan 0.000 0.461 5 T N 1.722 116.408 114.554 0.220 0.000 2.829 5 T HA 0.291 4.642 4.350 0.000 0.000 0.280 5 T C -0.953 173.640 174.700 -0.178 0.000 0.999 5 T CA -0.502 61.645 62.100 0.080 0.000 0.983 5 T CB 0.346 69.203 68.868 -0.019 0.000 0.968 5 T HN 0.847 nan 8.240 nan 0.000 0.446 6 C N 5.471 124.484 119.300 -0.478 0.000 2.555 6 C HA 0.386 4.847 4.460 0.000 0.000 0.385 6 C C 2.278 177.061 174.990 -0.346 0.000 1.296 6 C CA 0.331 58.813 59.018 -0.894 0.000 1.757 6 C CB -1.032 26.310 27.740 -0.662 0.000 2.445 6 C HN 1.068 nan 8.230 nan 0.000 0.571 7 T N 2.551 116.947 114.554 -0.263 0.000 3.035 7 T HA -0.084 4.266 4.350 0.000 0.000 0.268 7 T C 1.420 176.065 174.700 -0.091 0.000 1.109 7 T CA 1.449 63.476 62.100 -0.121 0.000 1.119 7 T CB -0.191 68.638 68.868 -0.065 0.000 0.900 7 T HN 0.577 nan 8.240 nan 0.000 0.503 8 V N 1.250 121.098 119.914 -0.110 0.000 2.407 8 V HA -0.016 4.104 4.120 0.000 0.000 0.245 8 V C 2.822 178.886 176.094 -0.051 0.000 1.041 8 V CA 1.390 63.650 62.300 -0.067 0.000 1.040 8 V CB -0.192 31.593 31.823 -0.062 0.000 0.671 8 V HN 0.941 nan 8.190 nan 0.000 0.455 9 C N -1.902 117.365 119.300 -0.055 0.000 3.785 9 C HA 0.695 5.156 4.460 0.000 0.000 0.312 9 C C 1.795 176.792 174.990 0.012 0.000 1.566 9 C CA 0.045 59.056 59.018 -0.013 0.000 1.837 9 C CB 0.329 28.070 27.740 0.003 0.000 2.826 9 C HN 0.851 nan 8.230 nan 0.000 0.667 10 G N 0.560 109.354 108.800 -0.009 0.000 2.176 10 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 10 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 10 G C -0.084 174.851 174.900 0.058 0.000 0.979 10 G CA 0.387 45.490 45.100 0.006 0.000 0.641 10 G HN 1.190 nan 8.290 nan 0.000 0.530 11 Y N 1.360 121.660 120.300 -0.001 0.000 2.811 11 Y HA 0.416 4.966 4.550 0.000 0.000 0.334 11 Y C 0.656 176.659 175.900 0.170 0.000 1.247 11 Y CA 0.148 58.306 58.100 0.096 0.000 1.526 11 Y CB 0.239 38.789 38.460 0.151 0.000 1.284 11 Y HN 0.234 nan 8.280 nan 0.000 0.586 12 I N 8.211 128.470 120.570 -0.519 0.000 2.339 12 I HA 0.087 4.257 4.170 0.000 0.000 0.290 12 I C -1.061 174.758 176.117 -0.496 0.000 0.994 12 I CA -0.876 60.238 61.300 -0.310 0.000 1.191 12 I CB 0.709 38.601 38.000 -0.179 0.000 1.343 12 I HN 0.597 nan 8.210 nan 0.000 0.458 13 Y N 7.484 127.774 120.300 -0.016 0.000 2.436 13 Y HA 0.192 4.741 4.550 -0.000 0.000 0.343 13 Y C 0.030 175.983 175.900 0.087 0.000 1.008 13 Y CA -0.287 57.907 58.100 0.157 0.000 1.241 13 Y CB 0.496 39.196 38.460 0.399 0.000 1.153 13 Y HN 0.556 nan 8.280 nan 0.000 0.521 14 N N 7.733 126.034 118.700 -0.666 0.000 2.444 14 N HA 0.290 5.030 4.740 0.000 0.000 0.262 14 N C -2.157 172.916 175.510 -0.728 0.000 0.974 14 N CA -2.157 50.601 53.050 -0.487 0.000 0.933 14 N CB 1.557 39.883 38.487 -0.268 0.000 1.137 14 N HN 0.358 nan 8.380 nan 0.000 0.498 15 P HA -0.147 nan 4.420 nan 0.000 0.217 15 P C 0.601 177.821 177.300 -0.134 0.000 1.148 15 P CA 1.028 64.006 63.100 -0.202 0.000 0.828 15 P CB 0.323 32.050 31.700 0.045 0.000 0.783 16 E N -0.803 119.322 120.200 -0.125 0.000 2.204 16 E HA -0.134 4.217 4.350 0.000 0.000 0.194 16 E C 1.304 177.859 176.600 -0.075 0.000 0.989 16 E CA 1.087 57.443 56.400 -0.074 0.000 0.824 16 E CB -0.508 29.157 29.700 -0.059 0.000 0.756 16 E HN 0.208 nan 8.360 nan 0.000 0.477 17 D N -1.100 119.226 120.400 -0.123 0.000 2.324 17 D HA 0.144 4.785 4.640 0.000 0.000 0.212 17 D C 1.145 177.418 176.300 -0.045 0.000 0.984 17 D CA 0.943 54.897 54.000 -0.076 0.000 0.885 17 D CB -0.030 40.725 40.800 -0.075 0.000 0.996 17 D HN 0.218 nan 8.370 nan 0.000 0.505 18 G N 1.343 110.073 108.800 -0.117 0.000 2.575 18 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 18 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 18 G C -0.463 174.560 174.900 0.204 0.000 1.264 18 G CA 0.278 45.414 45.100 0.060 0.000 0.935 18 G HN 0.313 nan 8.290 nan 0.000 0.568 19 D N -0.022 120.541 120.400 0.270 0.000 2.621 19 D HA 0.538 5.178 4.640 0.000 0.000 0.274 19 D C -1.300 175.128 176.300 0.212 0.000 1.215 19 D CA -1.246 52.951 54.000 0.328 0.000 0.810 19 D CB 1.020 42.165 40.800 0.575 0.000 1.248 19 D HN 0.057 nan 8.370 nan 0.000 0.517 20 P HA -0.047 nan 4.420 nan 0.000 0.217 20 P C 0.782 178.137 177.300 0.092 0.000 1.150 20 P CA 0.772 63.928 63.100 0.094 0.000 0.832 20 P CB 0.370 32.112 31.700 0.070 0.000 0.787 21 D N -1.375 119.087 120.400 0.103 0.000 2.348 21 D HA -0.032 4.608 4.640 0.000 0.000 0.216 21 D C 0.729 177.083 176.300 0.091 0.000 0.970 21 D CA 0.801 54.851 54.000 0.084 0.000 0.889 21 D CB -0.354 40.491 40.800 0.075 0.000 0.912 21 D HN 0.254 nan 8.370 nan 0.000 0.524 22 N N -0.270 118.513 118.700 0.138 0.000 2.275 22 N HA 0.151 4.891 4.740 0.000 0.000 0.236 22 N C 0.974 176.582 175.510 0.165 0.000 1.154 22 N CA 0.186 53.331 53.050 0.158 0.000 0.866 22 N CB 1.639 40.261 38.487 0.224 0.000 1.093 22 N HN 0.094 nan 8.380 nan 0.000 0.515 23 G N 0.325 109.187 108.800 0.104 0.000 2.143 23 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 23 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 23 G C -0.117 174.796 174.900 0.022 0.000 0.981 23 G CA -0.044 45.091 45.100 0.058 0.000 0.665 23 G HN 0.195 nan 8.290 nan 0.000 0.528 24 V N 1.647 121.577 119.914 0.026 0.000 2.294 24 V HA 0.379 4.499 4.120 0.000 0.000 0.272 24 V C 0.273 176.378 176.094 0.018 0.000 1.027 24 V CA -1.296 60.974 62.300 -0.050 0.000 0.823 24 V CB 1.049 32.754 31.823 -0.198 0.000 1.030 24 V HN 0.323 nan 8.190 nan 0.000 0.457 25 N N 5.853 124.554 118.700 0.002 0.000 2.415 25 N HA 0.274 5.014 4.740 0.000 0.000 0.248 25 N C -2.547 172.978 175.510 0.025 0.000 1.271 25 N CA -1.516 51.544 53.050 0.016 0.000 0.913 25 N CB 0.184 38.673 38.487 0.002 0.000 1.129 25 N HN 0.319 nan 8.380 nan 0.000 0.444 26 P HA 0.039 nan 4.420 nan 0.000 0.263 26 P C 0.669 177.973 177.300 0.006 0.000 1.175 26 P CA 0.917 64.021 63.100 0.008 0.000 0.761 26 P CB 0.319 32.020 31.700 0.003 0.000 0.794 27 G N 1.306 110.109 108.800 0.004 0.000 2.157 27 G HA2 -0.203 3.757 3.960 0.000 0.000 0.248 27 G HA3 -0.203 3.757 3.960 0.000 0.000 0.248 27 G C 0.155 175.070 174.900 0.025 0.000 0.979 27 G CA -0.047 45.059 45.100 0.010 0.000 0.650 27 G HN 0.589 nan 8.290 nan 0.000 0.529 28 T N 1.728 116.311 114.554 0.048 0.000 2.749 28 T HA 0.417 4.767 4.350 0.000 0.000 0.295 28 T C 0.060 174.820 174.700 0.099 0.000 0.936 28 T CA -0.189 61.931 62.100 0.033 0.000 1.060 28 T CB 1.680 70.534 68.868 -0.022 0.000 0.904 28 T HN 0.299 nan 8.240 nan 0.000 0.500 29 D N 1.748 122.172 120.400 0.040 0.000 2.414 29 D HA -0.014 4.626 4.640 0.000 0.000 0.242 29 D C 0.881 177.164 176.300 -0.028 0.000 1.129 29 D CA -0.255 53.790 54.000 0.075 0.000 0.885 29 D CB 0.536 41.359 40.800 0.038 0.000 1.198 29 D HN 0.440 nan 8.370 nan 0.000 0.437 30 F N 4.007 123.849 119.950 -0.179 0.000 2.154 30 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 30 F C 2.351 177.855 175.800 -0.493 0.000 1.087 30 F CA 1.926 59.581 58.000 -0.576 0.000 1.274 30 F CB 0.020 38.475 39.000 -0.907 0.000 1.009 30 F HN 0.511 nan 8.300 nan 0.000 0.485 31 K N -0.903 119.371 120.400 -0.211 0.000 2.362 31 K HA -0.138 4.182 4.320 0.000 0.000 0.200 31 K C 0.827 177.271 176.600 -0.260 0.000 1.046 31 K CA 1.755 57.916 56.287 -0.210 0.000 0.952 31 K CB -0.362 32.112 32.500 -0.044 0.000 0.753 31 K HN 0.221 nan 8.250 nan 0.000 0.466 32 D N 0.944 121.185 120.400 -0.264 0.000 2.349 32 D HA 0.161 4.801 4.640 0.000 0.000 0.214 32 D C 0.413 176.521 176.300 -0.320 0.000 1.063 32 D CA -0.027 53.834 54.000 -0.231 0.000 0.847 32 D CB 0.211 40.923 40.800 -0.146 0.000 0.933 32 D HN 0.224 nan 8.370 nan 0.000 0.513 33 I N 3.888 124.142 120.570 -0.526 0.000 2.683 33 I HA 0.001 4.172 4.170 0.000 0.000 0.286 33 I C -1.824 174.034 176.117 -0.432 0.000 1.175 33 I CA -1.293 59.627 61.300 -0.632 0.000 1.429 33 I CB 0.373 37.687 38.000 -1.144 0.000 1.371 33 I HN -0.265 nan 8.210 nan 0.000 0.569 34 P HA -0.051 nan 4.420 nan 0.000 0.264 34 P C -0.348 176.874 177.300 -0.130 0.000 1.183 34 P CA 0.005 63.009 63.100 -0.160 0.000 0.763 34 P CB 0.626 32.271 31.700 -0.092 0.000 0.807 35 D N 1.387 121.721 120.400 -0.110 0.000 2.392 35 D HA -0.111 4.529 4.640 0.000 0.000 0.228 35 D C 1.080 177.365 176.300 -0.024 0.000 1.003 35 D CA 1.017 54.966 54.000 -0.084 0.000 0.917 35 D CB -0.212 40.543 40.800 -0.074 0.000 0.890 35 D HN 0.525 nan 8.370 nan 0.000 0.532 36 D N -1.312 119.086 120.400 -0.002 0.000 2.349 36 D HA -0.082 4.558 4.640 0.000 0.000 0.214 36 D C 0.594 176.922 176.300 0.047 0.000 1.063 36 D CA -0.562 53.445 54.000 0.011 0.000 0.847 36 D CB -0.747 40.054 40.800 0.001 0.000 0.933 36 D HN 0.180 nan 8.370 nan 0.000 0.513 37 W N 2.385 123.599 121.300 -0.143 0.000 2.158 37 W HA 0.354 5.015 4.660 0.001 0.000 0.339 37 W C -0.209 176.237 176.519 -0.122 0.000 1.294 37 W CA -0.304 56.952 57.345 -0.147 0.000 1.231 37 W CB 0.830 30.156 29.460 -0.223 0.000 1.143 37 W HN -0.106 nan 8.180 nan 0.000 0.571 38 V N 4.120 123.537 119.914 -0.828 0.000 3.074 38 V HA 0.441 4.561 4.120 0.000 0.000 0.314 38 V C -0.285 174.997 176.094 -1.354 0.000 1.117 38 V CA -1.878 59.946 62.300 -0.794 0.000 1.014 38 V CB 0.602 32.201 31.823 -0.374 0.000 1.057 38 V HN 0.839 nan 8.190 nan 0.000 0.438 39 C N 5.269 124.149 119.300 -0.700 0.000 2.592 39 C HA 0.317 4.777 4.460 0.000 0.000 0.408 39 C C -0.096 174.571 174.990 -0.539 0.000 1.436 39 C CA -0.045 58.681 59.018 -0.488 0.000 1.595 39 C CB 0.143 27.873 27.740 -0.017 0.000 2.487 39 C HN 0.909 nan 8.230 nan 0.000 0.610 40 P HA -0.082 nan 4.420 nan 0.000 0.226 40 P C 1.208 178.352 177.300 -0.260 0.000 1.153 40 P CA 1.429 64.293 63.100 -0.393 0.000 0.777 40 P CB 0.085 31.597 31.700 -0.314 0.000 0.794 41 L N -0.562 120.506 121.223 -0.259 0.000 2.253 41 L HA 0.068 4.408 4.340 0.000 0.000 0.205 41 L C 2.539 179.356 176.870 -0.090 0.000 1.078 41 L CA 1.295 56.068 54.840 -0.112 0.000 0.805 41 L CB -0.545 41.497 42.059 -0.028 0.000 0.963 41 L HN 0.123 nan 8.230 nan 0.000 0.459 42 C N -2.684 116.553 119.300 -0.105 0.000 3.491 42 C HA 0.609 5.070 4.460 0.000 0.000 0.298 42 C C 1.568 176.507 174.990 -0.085 0.000 1.424 42 C CA -0.061 58.912 59.018 -0.075 0.000 1.772 42 C CB 0.087 27.795 27.740 -0.053 0.000 2.447 42 C HN 0.679 nan 8.230 nan 0.000 0.670 43 G N 1.317 110.041 108.800 -0.127 0.000 2.179 43 G HA2 0.087 4.047 3.960 0.000 0.000 0.260 43 G HA3 0.087 4.047 3.960 0.000 0.000 0.260 43 G C 0.321 175.166 174.900 -0.091 0.000 0.977 43 G CA 0.321 45.345 45.100 -0.126 0.000 0.641 43 G HN 1.688 nan 8.290 nan 0.000 0.533 44 A N 0.447 123.237 122.820 -0.051 0.000 2.477 44 A HA 0.659 4.979 4.320 0.000 0.000 0.246 44 A C 1.320 178.963 177.584 0.098 0.000 1.078 44 A CA 1.060 53.114 52.037 0.028 0.000 0.770 44 A CB 0.306 19.329 19.000 0.038 0.000 1.011 44 A HN 1.770 nan 8.150 nan 0.000 0.494 45 G N 0.641 109.509 108.800 0.114 0.000 2.651 45 G HA2 0.305 4.265 3.960 0.000 0.000 0.260 45 G HA3 0.305 4.265 3.960 0.000 0.000 0.260 45 G C 0.686 175.788 174.900 0.337 0.000 1.216 45 G CA -0.394 44.790 45.100 0.141 0.000 0.913 45 G HN 0.804 nan 8.290 nan 0.000 0.535 46 K N -0.050 120.507 120.400 0.262 0.000 2.211 46 K HA -0.120 4.200 4.320 0.000 0.000 0.204 46 K C 2.064 178.957 176.600 0.489 0.000 1.047 46 K CA 1.424 57.922 56.287 0.352 0.000 0.935 46 K CB 0.032 32.533 32.500 0.002 0.000 0.728 46 K HN 0.702 nan 8.250 nan 0.000 0.452 47 D N 0.722 121.308 120.400 0.310 0.000 2.309 47 D HA -0.202 4.438 4.640 0.000 0.000 0.212 47 D C 1.191 177.652 176.300 0.269 0.000 0.968 47 D CA 0.994 55.145 54.000 0.252 0.000 0.882 47 D CB 0.016 40.908 40.800 0.153 0.000 0.918 47 D HN 0.132 nan 8.370 nan 0.000 0.503 48 Q N -0.572 119.425 119.800 0.328 0.000 2.320 48 Q HA 0.151 4.491 4.340 0.000 0.000 0.201 48 Q C -0.361 175.727 176.000 0.146 0.000 0.910 48 Q CA -0.058 55.862 55.803 0.195 0.000 0.946 48 Q CB 0.033 28.828 28.738 0.096 0.000 1.062 48 Q HN 0.302 nan 8.270 nan 0.000 0.503 49 F N 1.176 121.252 119.950 0.211 0.000 2.397 49 F HA 0.314 4.841 4.527 0.000 0.000 0.331 49 F C 0.746 176.637 175.800 0.151 0.000 1.090 49 F CA -0.539 57.577 58.000 0.193 0.000 1.065 49 F CB 1.257 40.379 39.000 0.203 0.000 1.184 49 F HN -0.239 nan 8.300 nan 0.000 0.499 50 E N 0.983 121.317 120.200 0.224 0.000 2.293 50 E HA 0.157 4.507 4.350 0.000 0.000 0.270 50 E C -1.048 175.441 176.600 -0.184 0.000 0.879 50 E CA -0.866 55.573 56.400 0.065 0.000 0.756 50 E CB 2.218 31.919 29.700 0.000 0.000 1.208 50 E HN 0.602 nan 8.360 nan 0.000 0.428 51 E N 1.184 121.086 120.200 -0.498 0.000 2.413 51 E HA 0.112 4.462 4.350 0.000 0.000 0.263 51 E C -0.806 175.548 176.600 -0.410 0.000 1.015 51 E CA -0.137 55.727 56.400 -0.893 0.000 0.916 51 E CB 1.076 30.334 29.700 -0.736 0.000 0.947 51 E HN 0.118 nan 8.360 nan 0.000 0.440 52 V N 5.492 125.198 119.914 -0.346 0.000 2.333 52 V HA 0.155 4.275 4.120 0.000 0.000 0.274 52 V C -0.826 175.176 176.094 -0.154 0.000 1.028 52 V CA -0.149 62.042 62.300 -0.182 0.000 0.851 52 V CB 0.324 32.073 31.823 -0.123 0.000 1.000 52 V HN 0.991 nan 8.190 nan 0.000 0.456 53 E N 0.000 120.129 120.200 -0.119 0.000 0.000 53 E HA 0.000 4.350 4.350 0.000 0.000 0.000 53 E CA 0.000 56.348 56.400 -0.086 0.000 0.000 53 E CB 0.000 29.662 29.700 -0.063 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000