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 1u06_1_A DATA FIRST_RESID 7 DATA SEQUENCE ELVLALYDYQ EKSPREVTMK KGDILTLLNS TNKDWWKVEV NDRQGFVPAA DATA SEQUENCE YVKKL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.588 176.600 -0.021 0.000 1.382 7 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 7 E CB 0.000 29.666 29.700 -0.058 0.000 0.812 8 L N 2.226 123.448 121.223 -0.003 0.000 2.331 8 L HA 0.748 5.088 4.340 0.001 0.000 0.275 8 L C -0.152 176.742 176.870 0.039 0.000 1.022 8 L CA -1.067 53.782 54.840 0.015 0.000 0.812 8 L CB 1.537 43.604 42.059 0.014 0.000 1.257 8 L HN 0.406 nan 8.230 nan 0.000 0.435 9 V N 0.440 120.391 119.914 0.062 0.000 2.914 9 V HA 0.599 4.720 4.120 0.001 0.000 0.314 9 V C -0.864 175.272 176.094 0.069 0.000 1.084 9 V CA -0.983 61.374 62.300 0.096 0.000 0.963 9 V CB 2.153 34.084 31.823 0.179 0.000 1.025 9 V HN 0.574 nan 8.190 nan 0.000 0.432 10 L N 3.626 124.882 121.223 0.056 0.000 2.275 10 L HA 0.871 5.211 4.340 0.001 0.000 0.288 10 L C 0.600 177.484 176.870 0.023 0.000 1.046 10 L CA -0.158 54.698 54.840 0.026 0.000 0.805 10 L CB 0.904 42.964 42.059 0.002 0.000 1.193 10 L HN 1.139 nan 8.230 nan 0.000 0.426 11 A N 5.952 128.785 122.820 0.022 0.000 2.444 11 A HA 0.302 4.622 4.320 0.001 0.000 0.273 11 A C 0.891 178.431 177.584 -0.074 0.000 1.136 11 A CA -0.149 51.901 52.037 0.022 0.000 0.799 11 A CB -0.196 18.838 19.000 0.057 0.000 1.081 11 A HN 0.977 nan 8.150 nan 0.000 0.509 12 L N 1.695 122.826 121.223 -0.154 0.000 2.270 12 L HA 0.090 4.431 4.340 0.001 0.000 0.210 12 L C -0.284 176.064 176.870 -0.869 0.000 1.104 12 L CA 0.736 55.283 54.840 -0.488 0.000 0.804 12 L CB -0.313 41.408 42.059 -0.564 0.000 0.937 12 L HN 0.746 nan 8.230 nan 0.000 0.450 13 Y N -1.771 118.494 120.300 -0.058 0.000 2.581 13 Y HA 0.321 4.871 4.550 0.000 0.000 0.345 13 Y C -0.299 175.611 175.900 0.015 0.000 1.036 13 Y CA -1.961 56.083 58.100 -0.094 0.000 1.042 13 Y CB 0.691 38.962 38.460 -0.315 0.000 1.289 13 Y HN -0.196 nan 8.280 nan 0.000 0.471 14 D N 0.836 121.348 120.400 0.186 0.000 2.423 14 D HA 0.065 4.706 4.640 0.001 0.000 0.238 14 D C -1.187 175.284 176.300 0.286 0.000 1.142 14 D CA 0.840 54.946 54.000 0.175 0.000 0.884 14 D CB 0.446 41.308 40.800 0.104 0.000 1.199 14 D HN 0.496 nan 8.370 nan 0.000 0.438 15 Y N 0.830 121.227 120.300 0.163 0.000 2.330 15 Y HA 0.163 4.713 4.550 0.000 0.000 0.324 15 Y C -0.979 175.014 175.900 0.155 0.000 1.093 15 Y CA -0.736 57.489 58.100 0.208 0.000 1.103 15 Y CB 1.225 39.865 38.460 0.300 0.000 1.183 15 Y HN 0.253 nan 8.280 nan 0.000 0.433 16 Q N 4.555 124.045 119.800 -0.516 0.000 2.278 16 Q HA 0.301 4.641 4.340 0.001 0.000 0.257 16 Q C -0.571 175.107 176.000 -0.537 0.000 0.928 16 Q CA -0.896 54.695 55.803 -0.353 0.000 0.932 16 Q CB 0.973 29.591 28.738 -0.200 0.000 1.221 16 Q HN 0.769 nan 8.270 nan 0.000 0.434 17 E N 3.076 123.179 120.200 -0.162 0.000 2.502 17 E HA -0.097 4.253 4.350 0.001 0.000 0.261 17 E C -0.565 176.019 176.600 -0.027 0.000 0.974 17 E CA 0.623 57.031 56.400 0.013 0.000 0.936 17 E CB 0.609 30.366 29.700 0.096 0.000 0.926 17 E HN 0.503 nan 8.360 nan 0.000 0.459 18 K N 1.532 121.962 120.400 0.049 0.000 2.438 18 K HA 0.159 4.479 4.320 0.001 0.000 0.206 18 K C -0.494 176.124 176.600 0.029 0.000 1.081 18 K CA 0.197 56.504 56.287 0.032 0.000 1.053 18 K CB 0.737 33.277 32.500 0.067 0.000 0.908 18 K HN 0.670 nan 8.250 nan 0.000 0.556 19 S N -1.084 114.635 115.700 0.031 0.000 2.588 19 S HA 0.338 4.809 4.470 0.001 0.000 0.269 19 S C -2.704 171.904 174.600 0.013 0.000 1.157 19 S CA -1.145 57.052 58.200 -0.005 0.000 0.824 19 S CB 1.855 65.017 63.200 -0.064 0.000 1.126 19 S HN -0.300 nan 8.310 nan 0.000 0.464 20 P HA -0.003 nan 4.420 nan 0.000 0.218 20 P C 1.081 178.409 177.300 0.046 0.000 1.148 20 P CA 0.942 64.054 63.100 0.020 0.000 0.822 20 P CB 0.092 31.796 31.700 0.006 0.000 0.784 21 R N -0.444 120.084 120.500 0.047 0.000 2.297 21 R HA 0.145 4.486 4.340 0.001 0.000 0.197 21 R C 0.704 177.135 176.300 0.218 0.000 0.943 21 R CA 0.405 56.584 56.100 0.133 0.000 1.038 21 R CB -0.228 30.141 30.300 0.115 0.000 0.957 21 R HN 0.457 nan 8.270 nan 0.000 0.484 22 E N 0.525 120.822 120.200 0.162 0.000 2.280 22 E HA 0.314 4.664 4.350 0.001 0.000 0.264 22 E C -0.281 176.446 176.600 0.212 0.000 1.064 22 E CA -0.625 55.924 56.400 0.248 0.000 0.900 22 E CB 1.706 31.584 29.700 0.297 0.000 1.123 22 E HN -0.137 nan 8.360 nan 0.000 0.418 23 V N -1.956 118.112 119.914 0.257 0.000 3.040 23 V HA 0.543 4.664 4.120 0.001 0.000 0.312 23 V C -0.268 175.980 176.094 0.257 0.000 1.115 23 V CA -0.958 61.458 62.300 0.194 0.000 0.998 23 V CB 1.848 33.750 31.823 0.132 0.000 1.042 23 V HN 0.561 nan 8.190 nan 0.000 0.433 24 T N 5.187 119.844 114.554 0.173 0.000 2.882 24 T HA 0.723 5.073 4.350 0.001 0.000 0.287 24 T C -0.144 174.654 174.700 0.164 0.000 0.992 24 T CA -0.298 61.899 62.100 0.161 0.000 1.076 24 T CB 0.870 69.785 68.868 0.078 0.000 0.961 24 T HN 1.001 nan 8.240 nan 0.000 0.490 25 M N 0.933 120.650 119.600 0.195 0.000 2.593 25 M HA 0.671 5.151 4.480 0.001 0.000 0.290 25 M C -1.558 174.825 176.300 0.138 0.000 1.244 25 M CA -1.122 54.273 55.300 0.158 0.000 0.857 25 M CB 2.341 35.048 32.600 0.179 0.000 1.738 25 M HN 0.181 nan 8.290 nan 0.000 0.461 26 K N 1.596 122.054 120.400 0.096 0.000 2.164 26 K HA 0.414 4.734 4.320 0.001 0.000 0.258 26 K C -0.863 175.773 176.600 0.059 0.000 0.951 26 K CA -0.899 55.432 56.287 0.073 0.000 0.844 26 K CB 2.411 34.940 32.500 0.048 0.000 1.099 26 K HN 0.667 nan 8.250 nan 0.000 0.435 27 K N 0.637 121.063 120.400 0.043 0.000 2.530 27 K HA -0.136 4.184 4.320 0.001 0.000 0.280 27 K C 0.699 177.292 176.600 -0.011 0.000 1.004 27 K CA 1.576 57.860 56.287 -0.006 0.000 1.071 27 K CB -0.052 32.430 32.500 -0.030 0.000 0.876 27 K HN 0.852 nan 8.250 nan 0.000 0.487 28 G N 3.068 111.852 108.800 -0.026 0.000 2.213 28 G HA2 -0.210 3.751 3.960 0.001 0.000 0.236 28 G HA3 -0.210 3.751 3.960 0.001 0.000 0.236 28 G C -0.314 174.587 174.900 0.001 0.000 0.991 28 G CA 0.132 45.221 45.100 -0.018 0.000 0.629 28 G HN 0.718 nan 8.290 nan 0.000 0.517 29 D N 0.873 121.283 120.400 0.016 0.000 2.399 29 D HA 0.425 5.065 4.640 0.001 0.000 0.241 29 D C 0.770 177.086 176.300 0.028 0.000 1.133 29 D CA 0.140 54.156 54.000 0.027 0.000 0.890 29 D CB 0.680 41.507 40.800 0.045 0.000 1.201 29 D HN 0.133 nan 8.370 nan 0.000 0.432 30 I N 3.110 123.695 120.570 0.026 0.000 2.328 30 I HA 0.217 4.388 4.170 0.001 0.000 0.287 30 I C -0.246 175.891 176.117 0.032 0.000 1.012 30 I CA -0.548 60.768 61.300 0.027 0.000 1.195 30 I CB 0.525 38.536 38.000 0.018 0.000 1.350 30 I HN 0.083 nan 8.210 nan 0.000 0.464 31 L N 5.417 126.666 121.223 0.043 0.000 2.331 31 L HA 0.483 4.824 4.340 0.001 0.000 0.275 31 L C 0.698 177.588 176.870 0.034 0.000 1.022 31 L CA -0.281 54.586 54.840 0.045 0.000 0.812 31 L CB 1.566 43.666 42.059 0.068 0.000 1.257 31 L HN 0.439 nan 8.230 nan 0.000 0.435 32 T N 2.931 117.496 114.554 0.019 0.000 2.832 32 T HA 0.370 4.720 4.350 0.001 0.000 0.296 32 T C -0.359 174.338 174.700 -0.005 0.000 0.968 32 T CA -0.191 61.910 62.100 0.002 0.000 1.107 32 T CB 0.571 69.434 68.868 -0.007 0.000 0.916 32 T HN 0.282 nan 8.240 nan 0.000 0.517 33 L N 5.264 126.474 121.223 -0.021 0.000 2.281 33 L HA 0.366 4.706 4.340 0.001 0.000 0.285 33 L C 0.420 177.235 176.870 -0.091 0.000 1.074 33 L CA 0.168 54.975 54.840 -0.054 0.000 0.817 33 L CB 0.091 42.092 42.059 -0.096 0.000 1.168 33 L HN 0.705 nan 8.230 nan 0.000 0.434 34 L N 3.808 124.970 121.223 -0.102 0.000 2.388 34 L HA 0.319 4.660 4.340 0.001 0.000 0.209 34 L C 0.360 177.156 176.870 -0.123 0.000 1.061 34 L CA 0.099 54.876 54.840 -0.106 0.000 0.834 34 L CB 0.077 42.069 42.059 -0.111 0.000 1.029 34 L HN 0.671 nan 8.230 nan 0.000 0.473 35 N N -0.469 118.141 118.700 -0.151 0.000 2.578 35 N HA 0.067 4.807 4.740 0.001 0.000 0.282 35 N C -0.569 174.809 175.510 -0.220 0.000 1.119 35 N CA 0.152 53.122 53.050 -0.132 0.000 0.948 35 N CB 1.755 40.222 38.487 -0.033 0.000 1.546 35 N HN -0.058 nan 8.380 nan 0.000 0.525 36 S N 0.573 116.027 115.700 -0.411 0.000 2.651 36 S HA 0.047 4.517 4.470 0.001 0.000 0.246 36 S C 1.362 175.795 174.600 -0.278 0.000 1.039 36 S CA 0.158 57.854 58.200 -0.840 0.000 1.013 36 S CB -0.306 61.999 63.200 -1.492 0.000 0.861 36 S HN 0.569 nan 8.310 nan 0.000 0.485 37 T N -0.871 113.649 114.554 -0.056 0.000 2.951 37 T HA 0.005 4.356 4.350 0.001 0.000 0.268 37 T C 0.746 175.527 174.700 0.136 0.000 1.073 37 T CA 0.388 62.512 62.100 0.039 0.000 1.134 37 T CB -0.510 68.382 68.868 0.041 0.000 0.884 37 T HN 0.464 nan 8.240 nan 0.000 0.479 38 N N 1.707 120.549 118.700 0.237 0.000 2.518 38 N HA 0.110 4.850 4.740 0.001 0.000 0.283 38 N C 1.075 176.801 175.510 0.360 0.000 1.119 38 N CA -0.280 52.932 53.050 0.271 0.000 0.983 38 N CB 1.468 40.133 38.487 0.296 0.000 1.139 38 N HN 0.544 nan 8.380 nan 0.000 0.465 39 K N 1.988 122.521 120.400 0.221 0.000 2.366 39 K HA 0.022 4.342 4.320 0.001 0.000 0.198 39 K C -0.017 176.577 176.600 -0.010 0.000 1.044 39 K CA 0.939 57.326 56.287 0.167 0.000 0.973 39 K CB 0.414 32.967 32.500 0.088 0.000 0.767 39 K HN 0.409 nan 8.250 nan 0.000 0.475 40 D N -0.351 120.035 120.400 -0.024 0.000 2.379 40 D HA 0.051 4.691 4.640 0.001 0.000 0.218 40 D C -0.463 175.491 176.300 -0.576 0.000 1.006 40 D CA 0.572 54.398 54.000 -0.290 0.000 0.893 40 D CB 0.311 41.013 40.800 -0.163 0.000 1.019 40 D HN 0.165 nan 8.370 nan 0.000 0.503 41 W N 0.397 121.687 121.300 -0.017 0.000 2.715 41 W HA 0.311 4.971 4.660 0.001 0.000 0.331 41 W C -0.922 175.895 176.519 0.497 0.000 1.031 41 W CA -0.924 56.478 57.345 0.094 0.000 1.237 41 W CB 1.113 30.575 29.460 0.004 0.000 1.378 41 W HN -0.247 nan 8.180 nan 0.000 0.454 42 W N 3.336 124.848 121.300 0.354 0.000 2.520 42 W HA 0.463 5.123 4.660 0.001 0.000 0.323 42 W C -0.010 176.583 176.519 0.122 0.000 1.062 42 W CA -2.225 55.259 57.345 0.230 0.000 1.215 42 W CB 1.310 30.813 29.460 0.071 0.000 1.340 42 W HN 0.071 nan 8.180 nan 0.000 0.516 43 K N 2.873 123.292 120.400 0.032 0.000 2.258 43 K HA 0.481 4.802 4.320 0.001 0.000 0.284 43 K C -0.471 176.032 176.600 -0.161 0.000 1.051 43 K CA -0.202 55.807 56.287 -0.463 0.000 0.923 43 K CB 0.732 32.783 32.500 -0.748 0.000 1.046 43 K HN 0.383 nan 8.250 nan 0.000 0.474 44 V N 0.190 120.032 119.914 -0.120 0.000 3.130 44 V HA 0.538 4.658 4.120 0.001 0.000 0.310 44 V C -1.131 174.942 176.094 -0.034 0.000 1.158 44 V CA -1.022 61.263 62.300 -0.025 0.000 1.029 44 V CB 1.803 33.663 31.823 0.062 0.000 1.057 44 V HN 0.872 nan 8.190 nan 0.000 0.436 45 E N 0.916 121.109 120.200 -0.011 0.000 2.165 45 E HA 0.613 4.963 4.350 0.001 0.000 0.266 45 E C -1.640 174.971 176.600 0.018 0.000 0.889 45 E CA -0.762 55.636 56.400 -0.004 0.000 0.756 45 E CB 2.148 31.841 29.700 -0.013 0.000 1.131 45 E HN 0.902 nan 8.360 nan 0.000 0.411 46 V N 6.831 126.762 119.914 0.028 0.000 2.289 46 V HA 0.283 4.403 4.120 0.001 0.000 0.272 46 V C 0.170 176.282 176.094 0.029 0.000 1.026 46 V CA -0.046 62.277 62.300 0.039 0.000 0.807 46 V CB 0.083 31.942 31.823 0.061 0.000 1.044 46 V HN 1.032 nan 8.190 nan 0.000 0.443 47 N N 4.586 123.299 118.700 0.022 0.000 1.758 47 N HA -0.333 4.407 4.740 0.001 0.000 0.152 47 N C 1.082 176.600 175.510 0.013 0.000 0.558 47 N CA 3.077 56.137 53.050 0.017 0.000 1.229 47 N CB -1.234 37.265 38.487 0.019 0.000 1.337 47 N HN 0.838 nan 8.380 nan 0.000 0.432 48 D N 0.924 121.332 120.400 0.014 0.000 2.328 48 D HA 0.275 4.915 4.640 0.001 0.000 0.221 48 D C 0.581 176.888 176.300 0.012 0.000 1.072 48 D CA 0.530 54.537 54.000 0.011 0.000 0.850 48 D CB -0.201 40.605 40.800 0.011 0.000 0.922 48 D HN 0.480 nan 8.370 nan 0.000 0.516 49 R N -0.468 120.042 120.500 0.015 0.000 2.750 49 R HA 0.619 4.959 4.340 0.001 0.000 0.281 49 R C -0.914 175.392 176.300 0.010 0.000 0.972 49 R CA -0.522 55.589 56.100 0.017 0.000 0.912 49 R CB 2.146 32.464 30.300 0.030 0.000 1.187 49 R HN 0.217 nan 8.270 nan 0.000 0.464 50 Q N 0.157 119.957 119.800 0.000 0.000 2.394 50 Q HA 0.751 5.091 4.340 0.001 0.000 0.273 50 Q C -0.444 175.537 176.000 -0.032 0.000 1.089 50 Q CA -0.971 54.815 55.803 -0.028 0.000 0.812 50 Q CB 2.912 31.620 28.738 -0.051 0.000 1.353 50 Q HN 0.858 nan 8.270 nan 0.000 0.438 51 G N 0.549 109.298 108.800 -0.085 0.000 2.317 51 G HA2 0.334 4.294 3.960 0.001 0.000 0.293 51 G HA3 0.334 4.294 3.960 0.001 0.000 0.293 51 G C -1.975 172.832 174.900 -0.155 0.000 1.287 51 G CA -0.903 44.144 45.100 -0.089 0.000 0.850 51 G HN 0.336 nan 8.290 nan 0.000 0.515 52 F N 0.522 120.558 119.950 0.142 0.000 2.404 52 F HA 0.639 5.166 4.527 0.001 0.000 0.339 52 F C 0.954 176.941 175.800 0.311 0.000 1.105 52 F CA -0.327 57.810 58.000 0.228 0.000 1.087 52 F CB 1.987 41.097 39.000 0.182 0.000 1.143 52 F HN 0.441 nan 8.300 nan 0.000 0.491 53 V N 0.619 120.799 119.914 0.444 0.000 3.074 53 V HA 0.714 4.834 4.120 0.001 0.000 0.314 53 V C -2.997 172.960 176.094 -0.228 0.000 1.117 53 V CA -3.310 59.055 62.300 0.107 0.000 1.014 53 V CB 1.957 33.794 31.823 0.023 0.000 1.057 53 V HN 0.420 nan 8.190 nan 0.000 0.438 54 P HA 0.314 nan 4.420 nan 0.000 0.271 54 P C 0.666 177.441 177.300 -0.875 0.000 1.226 54 P CA 0.459 62.739 63.100 -1.366 0.000 0.765 54 P CB 1.235 31.799 31.700 -1.892 0.000 0.835 55 A N 4.804 127.071 122.820 -0.921 0.000 1.940 55 A HA -0.206 4.114 4.320 0.001 0.000 0.219 55 A C 2.091 179.181 177.584 -0.822 0.000 1.176 55 A CA 2.159 53.471 52.037 -1.208 0.000 0.631 55 A CB -1.563 16.465 19.000 -1.620 0.000 0.814 55 A HN 0.532 nan 8.150 nan 0.000 0.446 56 A N -1.802 120.670 122.820 -0.580 0.000 2.070 56 A HA -0.039 4.281 4.320 0.001 0.000 0.220 56 A C 1.691 179.321 177.584 0.076 0.000 1.159 56 A CA 1.246 53.139 52.037 -0.239 0.000 0.656 56 A CB -0.587 18.324 19.000 -0.149 0.000 0.800 56 A HN 0.576 nan 8.150 nan 0.000 0.453 57 Y N -0.854 119.324 120.300 -0.203 0.000 2.466 57 Y HA 0.288 4.838 4.550 0.000 0.000 0.272 57 Y C 0.834 176.716 175.900 -0.031 0.000 1.169 57 Y CA -0.515 57.594 58.100 0.016 0.000 1.285 57 Y CB -0.861 37.611 38.460 0.020 0.000 1.078 57 Y HN 0.229 nan 8.280 nan 0.000 0.523 58 V N -1.986 117.941 119.914 0.022 0.000 3.040 58 V HA 0.648 4.769 4.120 0.001 0.000 0.312 58 V C -0.739 175.360 176.094 0.009 0.000 1.115 58 V CA -1.476 60.840 62.300 0.027 0.000 0.998 58 V CB 2.956 34.831 31.823 0.087 0.000 1.042 58 V HN -0.037 nan 8.190 nan 0.000 0.433 59 K N 2.047 122.481 120.400 0.057 0.000 2.463 59 K HA 0.481 4.801 4.320 0.001 0.000 0.255 59 K C -0.498 176.177 176.600 0.124 0.000 0.942 59 K CA -0.673 55.657 56.287 0.072 0.000 0.814 59 K CB 1.684 34.197 32.500 0.021 0.000 1.122 59 K HN 0.860 nan 8.250 nan 0.000 0.425 60 K N 3.907 124.418 120.400 0.186 0.000 2.489 60 K HA 0.071 4.391 4.320 0.001 0.000 0.278 60 K C 0.118 176.763 176.600 0.075 0.000 1.000 60 K CA 0.176 56.549 56.287 0.144 0.000 1.012 60 K CB 0.482 33.069 32.500 0.144 0.000 0.903 60 K HN 0.456 nan 8.250 nan 0.000 0.485 61 L N 0.000 121.254 121.223 0.051 0.000 2.949 61 L HA 0.000 4.340 4.340 0.001 0.000 0.249 61 L CA 0.000 54.858 54.840 0.030 0.000 0.813 61 L CB 0.000 42.073 42.059 0.023 0.000 0.961 61 L HN 0.000 nan 8.230 nan 0.000 0.502