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 1arr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IGA 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.107 122.511 120.400 0.007 0.000 2.097 2 K HA 0.314 4.739 4.320 0.174 0.000 0.206 2 K C 1.241 177.843 176.600 0.004 0.000 1.049 2 K CA 2.067 58.357 56.287 0.005 0.000 0.933 2 K CB -0.788 31.714 32.500 0.005 0.000 0.717 2 K HN 0.573 nan 8.250 nan 0.000 0.442 3 G N -0.132 108.670 108.800 0.005 0.000 4.885 3 G HA2 0.416 4.481 3.960 0.174 0.000 0.263 3 G HA3 0.416 4.481 3.960 0.174 0.000 0.263 3 G C -0.590 174.313 174.900 0.005 0.000 1.168 3 G CA -0.568 44.535 45.100 0.004 0.000 0.906 3 G HN 0.100 nan 8.290 nan 0.000 0.575 4 M N 1.274 120.878 119.600 0.007 0.000 2.212 4 M HA -0.187 4.398 4.480 0.174 0.000 0.193 4 M C 1.117 177.423 176.300 0.010 0.000 0.493 4 M CA 0.631 55.937 55.300 0.009 0.000 0.427 4 M CB -1.742 30.863 32.600 0.009 0.000 1.120 4 M HN 0.505 nan 8.290 nan 0.000 0.929 5 S N -1.697 114.008 115.700 0.010 0.000 2.560 5 S HA 0.347 4.921 4.470 0.174 0.000 0.227 5 S C 0.530 175.138 174.600 0.014 0.000 1.280 5 S CA -0.907 57.298 58.200 0.009 0.000 1.260 5 S CB 0.015 63.219 63.200 0.006 0.000 1.002 5 S HN 0.598 nan 8.310 nan 0.000 0.509 6 K N 1.353 121.765 120.400 0.019 0.000 3.225 6 K HA 0.220 4.644 4.320 0.174 0.000 0.282 6 K C -0.198 176.424 176.600 0.037 0.000 1.060 6 K CA 0.031 56.334 56.287 0.027 0.000 1.186 6 K CB -0.434 32.084 32.500 0.030 0.000 1.214 6 K HN 0.412 nan 8.250 nan 0.000 0.428 7 M N 2.501 122.120 119.600 0.032 0.000 2.065 7 M HA 0.254 4.839 4.480 0.174 0.000 0.332 7 M C -2.486 173.843 176.300 0.049 0.000 0.988 7 M CA -2.158 53.165 55.300 0.038 0.000 0.944 7 M CB 0.747 33.354 32.600 0.012 0.000 1.357 7 M HN -0.027 nan 8.290 nan 0.000 0.388 8 P HA 0.461 nan 4.420 nan 0.000 0.278 8 P C -1.906 175.485 177.300 0.151 0.000 1.266 8 P CA -0.514 62.650 63.100 0.107 0.000 0.807 8 P CB 0.705 32.477 31.700 0.120 0.000 1.094 9 Q N 0.604 120.488 119.800 0.140 0.000 2.304 9 Q HA 0.665 5.109 4.340 0.174 0.000 0.270 9 Q C -1.383 174.694 176.000 0.128 0.000 1.035 9 Q CA -0.870 54.966 55.803 0.056 0.000 0.781 9 Q CB 1.743 30.464 28.738 -0.029 0.000 1.261 9 Q HN 0.460 nan 8.270 nan 0.000 0.444 10 F N -0.592 119.345 119.950 -0.021 0.000 2.599 10 F HA 0.663 5.279 4.527 0.149 0.000 0.311 10 F C -1.357 174.415 175.800 -0.048 0.000 1.076 10 F CA -1.122 56.865 58.000 -0.022 0.000 0.937 10 F CB 1.804 40.802 39.000 -0.004 0.000 1.282 10 F HN 0.545 nan 8.300 nan 0.000 0.460 11 N N 2.607 121.339 118.700 0.054 0.000 2.342 11 N HA 0.614 5.459 4.740 0.174 0.000 0.293 11 N C -1.846 173.667 175.510 0.004 0.000 1.026 11 N CA -0.340 52.675 53.050 -0.059 0.000 0.857 11 N CB 1.714 40.181 38.487 -0.034 0.000 1.256 11 N HN 0.835 nan 8.380 nan 0.000 0.484 12 L N 2.775 123.923 121.223 -0.126 0.000 2.381 12 L HA 0.577 5.021 4.340 0.174 0.000 0.268 12 L C -0.071 176.663 176.870 -0.226 0.000 0.997 12 L CA -1.169 53.577 54.840 -0.157 0.000 0.818 12 L CB 2.047 43.887 42.059 -0.365 0.000 1.310 12 L HN 0.469 nan 8.230 nan 0.000 0.416 13 R N 1.241 121.697 120.500 -0.074 0.000 2.437 13 R HA 0.560 5.004 4.340 0.174 0.000 0.310 13 R C -2.042 174.418 176.300 0.266 0.000 0.955 13 R CA -0.554 55.553 56.100 0.012 0.000 0.851 13 R CB 1.191 31.520 30.300 0.048 0.000 1.161 13 R HN 0.433 nan 8.270 nan 0.000 0.446 14 W N 2.059 123.368 121.300 0.015 0.000 2.864 14 W HA 0.484 5.159 4.660 0.025 0.000 0.343 14 W C -2.141 174.383 176.519 0.008 0.000 1.109 14 W CA -2.565 54.788 57.345 0.013 0.000 1.192 14 W CB 0.717 30.185 29.460 0.013 0.000 1.426 14 W HN 0.425 nan 8.180 nan 0.000 0.529 15 P HA 0.068 nan 4.420 nan 0.000 0.266 15 P C 1.195 178.569 177.300 0.122 0.000 1.195 15 P CA 0.046 63.216 63.100 0.117 0.000 0.768 15 P CB 0.848 32.585 31.700 0.061 0.000 0.838 16 R N 2.053 122.603 120.500 0.084 0.000 2.113 16 R HA -0.258 4.186 4.340 0.174 0.000 0.244 16 R C 1.508 177.848 176.300 0.068 0.000 1.142 16 R CA 2.026 58.167 56.100 0.069 0.000 0.953 16 R CB -0.158 30.169 30.300 0.045 0.000 0.860 16 R HN 0.500 nan 8.270 nan 0.000 0.438 17 E N -0.455 119.777 120.200 0.053 0.000 2.049 17 E HA -0.195 4.259 4.350 0.174 0.000 0.198 17 E C 1.978 178.609 176.600 0.052 0.000 1.007 17 E CA 1.838 58.263 56.400 0.041 0.000 0.809 17 E CB -0.186 29.529 29.700 0.024 0.000 0.749 17 E HN 0.128 nan 8.360 nan 0.000 0.450 18 V N 1.238 121.190 119.914 0.064 0.000 2.220 18 V HA -0.309 3.916 4.120 0.174 0.000 0.246 18 V C 2.376 178.570 176.094 0.166 0.000 1.049 18 V CA 2.250 64.597 62.300 0.079 0.000 1.003 18 V CB -0.924 30.928 31.823 0.049 0.000 0.634 18 V HN 0.321 nan 8.190 nan 0.000 0.444 19 L N -0.962 120.407 121.223 0.244 0.000 2.093 19 L HA -0.060 4.385 4.340 0.174 0.000 0.208 19 L C 1.996 178.938 176.870 0.120 0.000 1.085 19 L CA 1.920 56.907 54.840 0.245 0.000 0.755 19 L CB -1.313 40.853 42.059 0.178 0.000 0.904 19 L HN 0.166 nan 8.230 nan 0.000 0.435 20 D N 0.852 121.304 120.400 0.087 0.000 2.103 20 D HA -0.217 4.527 4.640 0.174 0.000 0.190 20 D C 2.236 178.566 176.300 0.049 0.000 0.997 20 D CA 1.851 55.883 54.000 0.053 0.000 0.833 20 D CB -0.404 40.421 40.800 0.041 0.000 0.961 20 D HN 0.341 nan 8.370 nan 0.000 0.447 21 L N 0.555 121.810 121.223 0.053 0.000 2.083 21 L HA -0.137 4.308 4.340 0.174 0.000 0.209 21 L C 2.318 179.219 176.870 0.052 0.000 1.083 21 L CA 0.994 55.859 54.840 0.042 0.000 0.752 21 L CB -0.186 41.892 42.059 0.032 0.000 0.899 21 L HN -0.118 nan 8.230 nan 0.000 0.433 22 V N -0.213 119.751 119.914 0.083 0.000 2.282 22 V HA -0.362 3.863 4.120 0.174 0.000 0.249 22 V C 2.667 178.801 176.094 0.066 0.000 1.057 22 V CA 2.257 64.616 62.300 0.099 0.000 1.032 22 V CB -0.665 31.270 31.823 0.188 0.000 0.645 22 V HN 0.465 nan 8.190 nan 0.000 0.447 23 R N -0.101 120.431 120.500 0.053 0.000 2.083 23 R HA -0.201 4.244 4.340 0.174 0.000 0.237 23 R C 2.432 178.745 176.300 0.023 0.000 1.137 23 R CA 1.765 57.882 56.100 0.029 0.000 0.951 23 R CB -0.388 29.923 30.300 0.019 0.000 0.851 23 R HN 0.494 nan 8.270 nan 0.000 0.434 24 K N 0.046 120.462 120.400 0.025 0.000 2.002 24 K HA -0.124 4.301 4.320 0.174 0.000 0.209 24 K C 2.091 178.702 176.600 0.019 0.000 1.048 24 K CA 1.682 57.981 56.287 0.019 0.000 0.930 24 K CB -0.093 32.418 32.500 0.019 0.000 0.714 24 K HN 0.009 nan 8.250 nan 0.000 0.438 25 V N 1.011 120.939 119.914 0.024 0.000 2.323 25 V HA -0.177 4.048 4.120 0.174 0.000 0.244 25 V C 2.291 178.399 176.094 0.024 0.000 1.041 25 V CA 1.824 64.137 62.300 0.023 0.000 1.025 25 V CB -0.715 31.123 31.823 0.025 0.000 0.656 25 V HN 0.345 nan 8.190 nan 0.000 0.451 26 A N -0.124 122.714 122.820 0.030 0.000 1.948 26 A HA -0.293 4.131 4.320 0.174 0.000 0.220 26 A C 2.190 179.785 177.584 0.019 0.000 1.177 26 A CA 2.227 54.282 52.037 0.029 0.000 0.636 26 A CB -0.471 18.548 19.000 0.032 0.000 0.815 26 A HN 0.653 nan 8.150 nan 0.000 0.449 27 E N -1.027 119.182 120.200 0.015 0.000 2.072 27 E HA -0.165 4.289 4.350 0.174 0.000 0.190 27 E C 2.096 178.702 176.600 0.010 0.000 0.982 27 E CA 0.918 57.324 56.400 0.010 0.000 0.803 27 E CB -0.143 29.562 29.700 0.008 0.000 0.755 27 E HN 0.819 nan 8.360 nan 0.000 0.453 28 E N 1.205 121.412 120.200 0.012 0.000 2.085 28 E HA -0.234 4.220 4.350 0.174 0.000 0.194 28 E C 1.434 178.041 176.600 0.011 0.000 0.994 28 E CA 1.407 57.813 56.400 0.011 0.000 0.801 28 E CB -0.028 29.679 29.700 0.011 0.000 0.743 28 E HN 0.179 nan 8.360 nan 0.000 0.453 29 N N -0.812 117.897 118.700 0.014 0.000 2.459 29 N HA -0.006 4.838 4.740 0.174 0.000 0.181 29 N C 0.796 176.315 175.510 0.016 0.000 1.046 29 N CA 0.748 53.808 53.050 0.016 0.000 0.904 29 N CB 0.316 38.815 38.487 0.021 0.000 0.964 29 N HN 0.338 nan 8.380 nan 0.000 0.444 30 G N 1.026 109.834 108.800 0.013 0.000 2.160 30 G HA2 -0.317 3.748 3.960 0.174 0.000 0.244 30 G HA3 -0.317 3.748 3.960 0.174 0.000 0.244 30 G C -0.398 174.509 174.900 0.012 0.000 1.022 30 G CA 0.220 45.326 45.100 0.011 0.000 0.741 30 G HN 0.524 nan 8.290 nan 0.000 0.508 31 R N -0.906 119.603 120.500 0.014 0.000 2.514 31 R HA 0.616 5.061 4.340 0.174 0.000 0.296 31 R C 0.140 176.447 176.300 0.012 0.000 1.012 31 R CA -0.206 55.903 56.100 0.015 0.000 0.897 31 R CB 1.125 31.441 30.300 0.027 0.000 1.184 31 R HN 0.566 nan 8.270 nan 0.000 0.440 32 S N 2.162 117.862 115.700 0.001 0.000 2.509 32 S HA 0.029 4.604 4.470 0.174 0.000 0.287 32 S C 1.600 176.194 174.600 -0.010 0.000 1.248 32 S CA -0.493 57.702 58.200 -0.009 0.000 1.089 32 S CB 0.930 64.118 63.200 -0.021 0.000 0.900 32 S HN 0.531 nan 8.310 nan 0.000 0.496 33 V N 3.310 123.221 119.914 -0.005 0.000 2.479 33 V HA -0.486 3.739 4.120 0.174 0.000 0.219 33 V C 2.651 178.745 176.094 -0.001 0.000 1.028 33 V CA 2.807 65.105 62.300 -0.003 0.000 1.079 33 V CB -1.935 29.871 31.823 -0.027 0.000 0.999 33 V HN 1.007 nan 8.190 nan 0.000 0.480 34 N N -0.620 118.058 118.700 -0.037 0.000 2.091 34 N HA -0.210 4.634 4.740 0.174 0.000 0.193 34 N C 1.912 177.428 175.510 0.009 0.000 1.021 34 N CA 2.072 55.097 53.050 -0.042 0.000 0.862 34 N CB -0.296 38.130 38.487 -0.101 0.000 1.018 34 N HN 0.591 nan 8.380 nan 0.000 0.429 35 S N -0.356 115.344 115.700 0.001 0.000 2.368 35 S HA -0.121 4.454 4.470 0.174 0.000 0.224 35 S C 1.780 176.457 174.600 0.127 0.000 1.029 35 S CA 1.014 59.242 58.200 0.047 0.000 0.988 35 S CB -0.549 62.660 63.200 0.016 0.000 0.838 35 S HN 0.430 nan 8.310 nan 0.000 0.462 36 E N 0.944 121.196 120.200 0.087 0.000 2.031 36 E HA -0.124 4.330 4.350 0.174 0.000 0.193 36 E C 2.081 178.748 176.600 0.112 0.000 0.994 36 E CA 1.437 57.889 56.400 0.088 0.000 0.800 36 E CB -0.387 29.350 29.700 0.062 0.000 0.752 36 E HN 0.653 nan 8.360 nan 0.000 0.447 37 I N 0.375 121.024 120.570 0.131 0.000 2.226 37 I HA -0.283 3.991 4.170 0.174 0.000 0.245 37 I C 2.566 178.788 176.117 0.174 0.000 1.100 37 I CA 1.257 62.652 61.300 0.160 0.000 1.374 37 I CB -0.561 37.547 38.000 0.181 0.000 1.057 37 I HN 0.170 nan 8.210 nan 0.000 0.413 38 Y N 2.654 122.987 120.300 0.055 0.000 2.053 38 Y HA -0.407 4.244 4.550 0.169 0.000 0.277 38 Y C 2.702 178.620 175.900 0.030 0.000 1.159 38 Y CA 2.502 60.638 58.100 0.061 0.000 1.125 38 Y CB -0.519 37.979 38.460 0.064 0.000 0.969 38 Y HN 0.356 nan 8.280 nan 0.000 0.492 39 Q N -0.352 119.541 119.800 0.155 0.000 2.230 39 Q HA -0.084 4.361 4.340 0.174 0.000 0.202 39 Q C 1.842 177.813 176.000 -0.047 0.000 0.963 39 Q CA 1.244 57.059 55.803 0.020 0.000 0.866 39 Q CB -0.396 28.403 28.738 0.103 0.000 0.931 39 Q HN 0.177 nan 8.270 nan 0.000 0.452 40 R N 0.568 121.053 120.500 -0.026 0.000 2.066 40 R HA 0.027 4.472 4.340 0.174 0.000 0.232 40 R C 2.330 178.536 176.300 -0.156 0.000 1.131 40 R CA 1.292 57.358 56.100 -0.057 0.000 0.955 40 R CB -1.170 29.125 30.300 -0.009 0.000 0.851 40 R HN 0.301 nan 8.270 nan 0.000 0.432 41 V N 1.655 121.439 119.914 -0.217 0.000 2.332 41 V HA -0.259 3.965 4.120 0.174 0.000 0.248 41 V C 2.460 178.107 176.094 -0.746 0.000 1.055 41 V CA 1.814 63.817 62.300 -0.496 0.000 1.038 41 V CB -0.452 31.126 31.823 -0.409 0.000 0.651 41 V HN 0.272 nan 8.190 nan 0.000 0.450 42 M N -0.643 118.699 119.600 -0.429 0.000 2.200 42 M HA -0.156 4.428 4.480 0.174 0.000 0.265 42 M C 2.244 178.496 176.300 -0.080 0.000 1.066 42 M CA 1.710 56.895 55.300 -0.191 0.000 1.127 42 M CB -0.575 31.908 32.600 -0.194 0.000 1.379 42 M HN 0.468 nan 8.290 nan 0.000 0.420 43 E N 0.846 120.980 120.200 -0.110 0.000 2.049 43 E HA -0.199 4.255 4.350 0.174 0.000 0.198 43 E C 1.876 178.444 176.600 -0.053 0.000 1.007 43 E CA 2.061 58.425 56.400 -0.059 0.000 0.809 43 E CB 0.087 29.753 29.700 -0.057 0.000 0.749 43 E HN 0.380 nan 8.360 nan 0.000 0.450 44 S N 0.144 115.767 115.700 -0.127 0.000 2.374 44 S HA -0.158 4.417 4.470 0.174 0.000 0.227 44 S C 1.582 176.204 174.600 0.037 0.000 1.037 44 S CA 1.298 59.435 58.200 -0.104 0.000 1.024 44 S CB -0.434 62.632 63.200 -0.223 0.000 0.861 44 S HN 0.299 nan 8.310 nan 0.000 0.456 45 F N 1.932 121.856 119.950 -0.042 0.000 2.333 45 F HA 0.008 4.643 4.527 0.181 0.000 0.300 45 F C 2.006 177.785 175.800 -0.036 0.000 1.083 45 F CA 0.243 58.217 58.000 -0.044 0.000 1.395 45 F CB -0.766 38.196 39.000 -0.063 0.000 1.056 45 F HN 0.177 nan 8.300 nan 0.000 0.529 46 K N 0.343 120.831 120.400 0.148 0.000 2.152 46 K HA -0.147 4.277 4.320 0.174 0.000 0.206 46 K C 1.109 177.743 176.600 0.058 0.000 1.048 46 K CA 1.073 57.405 56.287 0.075 0.000 0.933 46 K CB -0.186 32.340 32.500 0.042 0.000 0.721 46 K HN 0.154 nan 8.250 nan 0.000 0.447 47 K N 1.678 122.118 120.400 0.065 0.000 3.100 47 K HA -0.018 4.407 4.320 0.174 0.000 0.256 47 K C 0.413 177.050 176.600 0.062 0.000 1.146 47 K CA 0.063 56.379 56.287 0.048 0.000 1.233 47 K CB 0.425 32.947 32.500 0.036 0.000 1.226 47 K HN 0.184 nan 8.250 nan 0.000 0.442 48 E N 0.038 120.274 120.200 0.060 0.000 2.355 48 E HA -0.204 4.251 4.350 0.174 0.000 0.209 48 E C 0.797 177.406 176.600 0.016 0.000 1.050 48 E CA 1.280 57.700 56.400 0.033 0.000 0.843 48 E CB -0.646 29.049 29.700 -0.008 0.000 0.742 48 E HN 0.279 nan 8.360 nan 0.000 0.489 49 G N 0.850 109.662 108.800 0.019 0.000 2.605 49 G HA2 0.195 4.260 3.960 0.174 0.000 0.301 49 G HA3 0.195 4.260 3.960 0.174 0.000 0.301 49 G C -0.381 174.531 174.900 0.020 0.000 0.881 49 G CA -0.222 44.885 45.100 0.011 0.000 1.553 49 G HN 0.220 nan 8.290 nan 0.000 0.483 50 R N 0.411 120.922 120.500 0.018 0.000 3.525 50 R HA -0.244 4.201 4.340 0.174 0.000 0.276 50 R C 1.021 177.352 176.300 0.051 0.000 1.116 50 R CA 0.659 56.775 56.100 0.026 0.000 0.745 50 R CB -1.717 28.593 30.300 0.017 0.000 1.185 50 R HN 1.522 nan 8.270 nan 0.000 0.454 51 I N -3.013 117.605 120.570 0.080 0.000 2.752 51 I HA -0.287 3.987 4.170 0.174 0.000 0.126 51 I C 1.068 177.226 176.117 0.069 0.000 0.884 51 I CA 1.570 62.942 61.300 0.120 0.000 2.786 51 I CB -0.865 37.305 38.000 0.283 0.000 0.573 51 I HN 0.585 nan 8.210 nan 0.000 0.352 52 G N 2.671 111.500 108.800 0.049 0.000 3.349 52 G HA2 0.161 4.225 3.960 0.174 0.000 0.202 52 G HA3 0.161 4.225 3.960 0.174 0.000 0.202 52 G C 0.350 175.260 174.900 0.018 0.000 1.588 52 G CA 0.163 45.277 45.100 0.024 0.000 1.198 52 G HN 2.058 nan 8.290 nan 0.000 0.588 53 A N 0.000 122.830 122.820 0.017 0.000 0.000 53 A HA 0.000 4.425 4.320 0.174 0.000 0.000 53 A CA 0.000 52.044 52.037 0.011 0.000 0.000 53 A CB 0.000 19.004 19.000 0.007 0.000 0.000 53 A HN 0.000 nan 8.150 nan 0.000 0.000