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 1par_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IG 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 K N 3.139 123.494 120.400 -0.075 0.000 2.121 2 K HA 0.520 4.839 4.320 -0.002 0.000 0.235 2 K C 0.290 176.862 176.600 -0.047 0.000 1.200 2 K CA 0.516 56.772 56.287 -0.051 0.000 1.115 2 K CB -0.194 32.281 32.500 -0.041 0.000 1.474 2 K HN 0.867 nan 8.250 nan 0.000 0.295 3 G N 2.026 110.799 108.800 -0.044 0.000 2.481 3 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.234 3 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.234 3 G C 0.228 175.107 174.900 -0.034 0.000 2.038 3 G CA -0.672 44.408 45.100 -0.034 0.000 0.899 3 G HN 0.437 nan 8.290 nan 0.000 0.543 4 M N 0.769 120.349 119.600 -0.033 0.000 2.419 4 M HA 0.155 4.634 4.480 -0.002 0.000 0.252 4 M C 1.763 178.052 176.300 -0.018 0.000 1.143 4 M CA 0.592 55.876 55.300 -0.028 0.000 0.985 4 M CB 0.377 32.957 32.600 -0.032 0.000 1.489 4 M HN 0.357 nan 8.290 nan 0.000 0.484 5 S N 0.078 115.769 115.700 -0.016 0.000 2.694 5 S HA 0.125 4.594 4.470 -0.002 0.000 0.225 5 S C 1.665 176.261 174.600 -0.007 0.000 1.012 5 S CA -0.119 58.074 58.200 -0.012 0.000 0.896 5 S CB -0.044 63.149 63.200 -0.011 0.000 0.838 5 S HN 0.331 nan 8.310 nan 0.000 0.604 6 K N 1.276 121.672 120.400 -0.007 0.000 2.044 6 K HA 0.006 4.325 4.320 -0.002 0.000 0.210 6 K C 0.718 177.319 176.600 0.002 0.000 1.049 6 K CA 0.848 57.133 56.287 -0.003 0.000 0.927 6 K CB -0.532 31.966 32.500 -0.003 0.000 0.713 6 K HN 0.339 nan 8.250 nan 0.000 0.443 7 M N 2.470 122.070 119.600 0.000 0.000 2.252 7 M HA 0.014 4.493 4.480 -0.002 0.000 0.329 7 M C -1.998 174.312 176.300 0.017 0.000 1.101 7 M CA -1.306 53.999 55.300 0.009 0.000 1.117 7 M CB -0.001 32.601 32.600 0.003 0.000 1.563 7 M HN 0.013 nan 8.290 nan 0.000 0.445 8 P HA 0.206 nan 4.420 nan 0.000 0.279 8 P C -1.540 175.793 177.300 0.056 0.000 1.252 8 P CA -0.446 62.678 63.100 0.040 0.000 0.811 8 P CB 0.597 32.330 31.700 0.055 0.000 1.035 9 Q N 0.288 120.117 119.800 0.048 0.000 2.212 9 Q HA 0.615 4.954 4.340 -0.002 0.000 0.238 9 Q C -1.136 174.934 176.000 0.116 0.000 0.955 9 Q CA -0.423 55.413 55.803 0.055 0.000 0.906 9 Q CB 1.216 29.955 28.738 0.001 0.000 1.215 9 Q HN 0.416 nan 8.270 nan 0.000 0.478 10 F N 1.297 121.226 119.950 -0.035 0.000 2.617 10 F HA 0.223 4.749 4.527 -0.002 0.000 0.325 10 F C -0.859 174.900 175.800 -0.069 0.000 1.179 10 F CA -0.624 57.354 58.000 -0.038 0.000 0.965 10 F CB 1.256 40.241 39.000 -0.026 0.000 1.232 10 F HN 0.517 nan 8.300 nan 0.000 0.461 11 N N 6.561 124.897 118.700 -0.606 0.000 2.399 11 N HA 0.216 4.955 4.740 -0.002 0.000 0.259 11 N C -1.101 174.222 175.510 -0.312 0.000 1.160 11 N CA -0.281 52.548 53.050 -0.368 0.000 0.946 11 N CB 0.580 38.873 38.487 -0.324 0.000 1.156 11 N HN 0.538 nan 8.380 nan 0.000 0.489 12 L N 3.655 124.768 121.223 -0.183 0.000 2.357 12 L HA 0.407 4.746 4.340 -0.002 0.000 0.273 12 L C 0.206 176.921 176.870 -0.258 0.000 1.080 12 L CA -0.138 54.537 54.840 -0.275 0.000 0.803 12 L CB 1.108 42.750 42.059 -0.695 0.000 1.174 12 L HN 0.454 nan 8.230 nan 0.000 0.443 13 R N 2.983 123.393 120.500 -0.150 0.000 2.575 13 R HA 0.313 4.652 4.340 -0.002 0.000 0.292 13 R C -1.696 174.769 176.300 0.275 0.000 1.246 13 R CA -0.625 55.480 56.100 0.009 0.000 0.973 13 R CB 1.163 31.484 30.300 0.035 0.000 1.187 13 R HN 0.404 nan 8.270 nan 0.000 0.478 14 W N 2.286 123.602 121.300 0.027 0.000 2.850 14 W HA 0.470 5.129 4.660 -0.002 0.000 0.349 14 W C -2.006 174.524 176.519 0.017 0.000 1.133 14 W CA -2.512 54.848 57.345 0.025 0.000 1.117 14 W CB -0.211 29.266 29.460 0.028 0.000 1.442 14 W HN 0.259 nan 8.180 nan 0.000 0.575 15 P HA 0.195 nan 4.420 nan 0.000 0.276 15 P C 0.868 178.246 177.300 0.130 0.000 1.243 15 P CA -0.178 62.998 63.100 0.128 0.000 0.768 15 P CB 0.953 32.687 31.700 0.056 0.000 0.856 16 R N 2.978 123.536 120.500 0.097 0.000 2.165 16 R HA -0.280 4.059 4.340 -0.002 0.000 0.254 16 R C 1.852 178.196 176.300 0.073 0.000 1.153 16 R CA 2.271 58.419 56.100 0.079 0.000 0.971 16 R CB -0.372 29.960 30.300 0.053 0.000 0.878 16 R HN 0.608 nan 8.270 nan 0.000 0.449 17 E N -0.307 119.927 120.200 0.055 0.000 2.033 17 E HA -0.217 4.132 4.350 -0.002 0.000 0.199 17 E C 1.867 178.498 176.600 0.051 0.000 1.011 17 E CA 2.259 58.684 56.400 0.040 0.000 0.815 17 E CB -0.061 29.652 29.700 0.021 0.000 0.755 17 E HN 0.308 nan 8.360 nan 0.000 0.451 18 V N 1.555 121.504 119.914 0.058 0.000 2.252 18 V HA -0.299 3.820 4.120 -0.002 0.000 0.249 18 V C 2.630 178.814 176.094 0.150 0.000 1.056 18 V CA 1.845 64.186 62.300 0.070 0.000 1.022 18 V CB -0.568 31.264 31.823 0.015 0.000 0.641 18 V HN 0.351 nan 8.190 nan 0.000 0.445 19 L N -0.226 121.123 121.223 0.210 0.000 2.083 19 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 19 L C 2.386 179.324 176.870 0.113 0.000 1.083 19 L CA 1.569 56.528 54.840 0.198 0.000 0.752 19 L CB -0.659 41.498 42.059 0.164 0.000 0.899 19 L HN 0.387 nan 8.230 nan 0.000 0.433 20 D N -0.199 120.252 120.400 0.084 0.000 2.117 20 D HA -0.167 4.472 4.640 -0.002 0.000 0.198 20 D C 2.263 178.594 176.300 0.053 0.000 0.982 20 D CA 0.848 54.882 54.000 0.057 0.000 0.828 20 D CB -0.121 40.705 40.800 0.043 0.000 0.967 20 D HN 0.221 nan 8.370 nan 0.000 0.464 21 L N 0.723 121.979 121.223 0.055 0.000 2.013 21 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 21 L C 2.337 179.241 176.870 0.057 0.000 1.073 21 L CA 1.060 55.928 54.840 0.046 0.000 0.753 21 L CB -0.169 41.912 42.059 0.038 0.000 0.890 21 L HN -0.062 nan 8.230 nan 0.000 0.432 22 V N -0.175 119.791 119.914 0.086 0.000 2.332 22 V HA -0.332 3.787 4.120 -0.002 0.000 0.248 22 V C 2.614 178.749 176.094 0.069 0.000 1.055 22 V CA 1.941 64.300 62.300 0.099 0.000 1.038 22 V CB -0.673 31.249 31.823 0.165 0.000 0.651 22 V HN 0.459 nan 8.190 nan 0.000 0.450 23 R N -0.412 120.124 120.500 0.059 0.000 2.073 23 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 23 R C 2.532 178.851 176.300 0.031 0.000 1.134 23 R CA 1.405 57.529 56.100 0.040 0.000 0.952 23 R CB -0.338 29.982 30.300 0.034 0.000 0.850 23 R HN 0.414 nan 8.270 nan 0.000 0.433 24 K N 0.486 120.905 120.400 0.031 0.000 1.987 24 K HA -0.179 4.140 4.320 -0.002 0.000 0.216 24 K C 2.033 178.647 176.600 0.023 0.000 1.051 24 K CA 2.044 58.346 56.287 0.024 0.000 0.942 24 K CB -0.364 32.150 32.500 0.022 0.000 0.722 24 K HN 0.021 nan 8.250 nan 0.000 0.444 25 V N 1.275 121.205 119.914 0.027 0.000 2.380 25 V HA -0.303 3.816 4.120 -0.002 0.000 0.251 25 V C 2.457 178.566 176.094 0.025 0.000 1.063 25 V CA 2.072 64.388 62.300 0.025 0.000 1.055 25 V CB -0.925 30.915 31.823 0.029 0.000 0.657 25 V HN 0.437 nan 8.190 nan 0.000 0.455 26 A N -0.413 122.424 122.820 0.029 0.000 1.877 26 A HA -0.282 4.037 4.320 -0.002 0.000 0.216 26 A C 2.314 179.909 177.584 0.018 0.000 1.186 26 A CA 1.954 54.007 52.037 0.026 0.000 0.620 26 A CB -0.591 18.426 19.000 0.028 0.000 0.822 26 A HN 0.601 nan 8.150 nan 0.000 0.443 27 E N 0.136 120.346 120.200 0.017 0.000 2.097 27 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 27 E C 1.855 178.461 176.600 0.011 0.000 1.000 27 E CA 1.675 58.082 56.400 0.012 0.000 0.804 27 E CB -0.143 29.564 29.700 0.012 0.000 0.740 27 E HN 0.894 nan 8.360 nan 0.000 0.454 28 E N -0.886 119.322 120.200 0.012 0.000 2.502 28 E HA -0.038 4.311 4.350 -0.002 0.000 0.194 28 E C 1.358 177.965 176.600 0.011 0.000 1.062 28 E CA 0.305 56.712 56.400 0.011 0.000 0.867 28 E CB 0.185 29.891 29.700 0.011 0.000 0.888 28 E HN 0.105 nan 8.360 nan 0.000 0.510 29 N N 0.692 119.399 118.700 0.012 0.000 2.368 29 N HA 0.070 4.809 4.740 -0.002 0.000 0.178 29 N C 0.662 176.177 175.510 0.010 0.000 1.076 29 N CA 1.014 54.071 53.050 0.013 0.000 0.889 29 N CB 1.219 39.716 38.487 0.017 0.000 1.040 29 N HN 0.353 nan 8.380 nan 0.000 0.463 30 G N 1.862 110.667 108.800 0.008 0.000 2.303 30 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 30 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 30 G C -0.291 174.611 174.900 0.003 0.000 1.106 30 G CA 0.301 45.404 45.100 0.004 0.000 0.900 30 G HN 0.561 nan 8.290 nan 0.000 0.495 31 R N -1.754 118.748 120.500 0.004 0.000 2.752 31 R HA 0.796 5.135 4.340 -0.002 0.000 0.271 31 R C 0.429 176.729 176.300 -0.000 0.000 1.026 31 R CA -0.423 55.676 56.100 -0.000 0.000 0.901 31 R CB 0.260 30.562 30.300 0.003 0.000 1.243 31 R HN 0.788 nan 8.270 nan 0.000 0.463 32 S N -0.181 115.515 115.700 -0.008 0.000 2.596 32 S HA 0.072 4.541 4.470 -0.002 0.000 0.260 32 S C 1.199 175.801 174.600 0.002 0.000 1.336 32 S CA -0.543 57.652 58.200 -0.008 0.000 0.993 32 S CB 1.059 64.247 63.200 -0.020 0.000 0.923 32 S HN 0.412 nan 8.310 nan 0.000 0.567 33 V N 1.768 121.683 119.914 0.003 0.000 2.515 33 V HA -0.149 3.970 4.120 -0.002 0.000 0.250 33 V C 2.643 178.744 176.094 0.011 0.000 1.058 33 V CA 2.252 64.558 62.300 0.012 0.000 1.064 33 V CB -1.595 30.230 31.823 0.004 0.000 0.675 33 V HN 0.954 nan 8.190 nan 0.000 0.461 34 N N 0.141 118.838 118.700 -0.005 0.000 2.104 34 N HA -0.175 4.564 4.740 -0.002 0.000 0.190 34 N C 1.910 177.431 175.510 0.019 0.000 1.024 34 N CA 1.892 54.940 53.050 -0.005 0.000 0.853 34 N CB -0.089 38.380 38.487 -0.028 0.000 1.008 34 N HN 0.415 nan 8.380 nan 0.000 0.424 35 S N -0.423 115.277 115.700 -0.000 0.000 2.395 35 S HA -0.075 4.394 4.470 -0.002 0.000 0.225 35 S C 1.678 176.337 174.600 0.099 0.000 1.027 35 S CA 0.689 58.895 58.200 0.011 0.000 0.965 35 S CB -0.295 62.881 63.200 -0.039 0.000 0.812 35 S HN 0.390 nan 8.310 nan 0.000 0.482 36 E N 1.934 122.174 120.200 0.067 0.000 2.038 36 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 36 E C 1.758 178.411 176.600 0.088 0.000 1.000 36 E CA 1.316 57.758 56.400 0.071 0.000 0.803 36 E CB -0.472 29.260 29.700 0.054 0.000 0.750 36 E HN 0.517 nan 8.360 nan 0.000 0.448 37 I N -0.166 120.462 120.570 0.098 0.000 2.208 37 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 37 I C 2.179 178.340 176.117 0.073 0.000 1.097 37 I CA 1.474 62.837 61.300 0.105 0.000 1.363 37 I CB -0.469 37.595 38.000 0.106 0.000 1.051 37 I HN 0.229 nan 8.210 nan 0.000 0.413 38 Y N 1.692 121.968 120.300 -0.040 0.000 2.053 38 Y HA -0.410 4.140 4.550 -0.000 0.000 0.277 38 Y C 2.790 178.638 175.900 -0.087 0.000 1.159 38 Y CA 2.288 60.343 58.100 -0.075 0.000 1.125 38 Y CB -0.360 38.066 38.460 -0.057 0.000 0.969 38 Y HN 0.101 nan 8.280 nan 0.000 0.492 39 Q N 0.630 120.535 119.800 0.176 0.000 2.135 39 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 39 Q C 2.189 178.159 176.000 -0.051 0.000 0.981 39 Q CA 2.051 57.897 55.803 0.071 0.000 0.856 39 Q CB -0.215 28.588 28.738 0.110 0.000 0.902 39 Q HN 0.499 nan 8.270 nan 0.000 0.425 40 R N -1.224 119.252 120.500 -0.041 0.000 2.093 40 R HA -0.006 4.333 4.340 -0.002 0.000 0.224 40 R C 2.262 178.484 176.300 -0.129 0.000 1.101 40 R CA 1.163 57.231 56.100 -0.054 0.000 0.979 40 R CB -0.192 30.103 30.300 -0.008 0.000 0.877 40 R HN 0.134 nan 8.270 nan 0.000 0.441 41 V N 1.377 121.160 119.914 -0.218 0.000 2.261 41 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 41 V C 2.423 178.166 176.094 -0.584 0.000 1.047 41 V CA 1.616 63.674 62.300 -0.403 0.000 1.015 41 V CB -0.377 31.145 31.823 -0.502 0.000 0.642 41 V HN 0.247 nan 8.190 nan 0.000 0.446 42 M N 0.248 119.495 119.600 -0.589 0.000 2.144 42 M HA -0.205 4.274 4.480 -0.002 0.000 0.260 42 M C 2.231 178.413 176.300 -0.196 0.000 1.067 42 M CA 1.980 56.995 55.300 -0.475 0.000 1.095 42 M CB -1.473 30.848 32.600 -0.464 0.000 1.365 42 M HN 0.674 nan 8.290 nan 0.000 0.406 43 E N 0.693 120.806 120.200 -0.144 0.000 2.085 43 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 43 E C 1.941 178.538 176.600 -0.004 0.000 0.994 43 E CA 2.253 58.623 56.400 -0.049 0.000 0.801 43 E CB -0.170 29.510 29.700 -0.034 0.000 0.743 43 E HN 0.542 nan 8.360 nan 0.000 0.453 44 S N -0.407 115.285 115.700 -0.013 0.000 2.402 44 S HA -0.099 4.370 4.470 -0.002 0.000 0.229 44 S C 1.907 176.642 174.600 0.226 0.000 1.021 44 S CA 0.664 58.911 58.200 0.079 0.000 0.974 44 S CB -0.514 62.731 63.200 0.075 0.000 0.800 44 S HN 0.249 nan 8.310 nan 0.000 0.484 45 F N 2.171 122.086 119.950 -0.058 0.000 2.186 45 F HA 0.257 4.784 4.527 -0.001 0.000 0.299 45 F C 2.420 178.194 175.800 -0.043 0.000 1.090 45 F CA 0.528 58.495 58.000 -0.055 0.000 1.307 45 F CB -0.907 38.049 39.000 -0.074 0.000 1.019 45 F HN 0.286 nan 8.300 nan 0.000 0.489 46 K N 0.793 121.291 120.400 0.163 0.000 2.057 46 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 46 K C 1.930 178.561 176.600 0.052 0.000 1.049 46 K CA 1.531 57.866 56.287 0.079 0.000 0.931 46 K CB 0.020 32.548 32.500 0.046 0.000 0.714 46 K HN 0.135 nan 8.250 nan 0.000 0.440 47 K N 0.387 120.818 120.400 0.052 0.000 2.097 47 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 47 K C 1.871 178.484 176.600 0.022 0.000 1.049 47 K CA 1.595 57.901 56.287 0.032 0.000 0.933 47 K CB -0.033 32.483 32.500 0.028 0.000 0.717 47 K HN 0.226 nan 8.250 nan 0.000 0.442 48 E N -0.115 120.101 120.200 0.027 0.000 2.418 48 E HA -0.040 4.309 4.350 -0.002 0.000 0.197 48 E C 0.618 177.204 176.600 -0.023 0.000 1.026 48 E CA 0.377 56.773 56.400 -0.006 0.000 0.862 48 E CB 0.111 29.793 29.700 -0.031 0.000 0.799 48 E HN 0.513 nan 8.360 nan 0.000 0.518 49 G N 1.472 110.267 108.800 -0.008 0.000 2.160 49 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.244 49 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.244 49 G C 0.693 175.572 174.900 -0.035 0.000 1.022 49 G CA 0.383 45.474 45.100 -0.014 0.000 0.741 49 G HN 0.235 nan 8.290 nan 0.000 0.508 50 R N -1.036 119.428 120.500 -0.059 0.000 2.276 50 R HA 0.466 4.805 4.340 -0.002 0.000 0.196 50 R C 1.015 177.282 176.300 -0.055 0.000 0.961 50 R CA 0.666 56.695 56.100 -0.119 0.000 1.024 50 R CB 0.509 30.620 30.300 -0.314 0.000 0.940 50 R HN 0.529 nan 8.270 nan 0.000 0.480 51 I N -1.168 119.407 120.570 0.009 0.000 3.006 51 I HA 0.367 4.536 4.170 -0.002 0.000 0.306 51 I C -0.539 175.600 176.117 0.038 0.000 1.250 51 I CA -0.902 60.425 61.300 0.046 0.000 0.996 51 I CB 2.532 40.605 38.000 0.121 0.000 1.261 51 I HN 0.005 nan 8.210 nan 0.000 0.442 52 G N 0.000 108.821 108.800 0.034 0.000 5.446 52 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 52 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 52 G CA 0.000 45.117 45.100 0.027 0.000 0.502 52 G HN 0.000 nan 8.290 nan 0.000 0.925