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 3bpq_1_A DATA FIRST_RESID 8 DATA SEQUENCE KKFFISRKEY EKIEEILDIG LAKAMEETKD DELLTYDEIK E 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.277 176.600 -0.538 0.000 0.988 8 K CA 0.000 56.063 56.287 -0.374 0.000 0.838 8 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 9 K N 1.212 121.255 120.400 -0.594 0.000 2.426 9 K HA 0.499 4.818 4.320 -0.001 0.000 0.254 9 K C -1.548 174.648 176.600 -0.673 0.000 0.936 9 K CA -0.648 55.311 56.287 -0.546 0.000 0.801 9 K CB 1.099 33.446 32.500 -0.255 0.000 1.139 9 K HN -0.031 nan 8.250 nan 0.000 0.424 10 F N 3.709 123.453 119.950 -0.343 0.000 2.422 10 F HA 0.533 5.060 4.527 -0.000 0.000 0.333 10 F C -0.340 175.124 175.800 -0.559 0.000 1.095 10 F CA -0.629 57.205 58.000 -0.277 0.000 1.038 10 F CB 1.012 39.926 39.000 -0.144 0.000 1.156 10 F HN 0.305 nan 8.300 nan 0.000 0.483 11 F N 3.196 123.263 119.950 0.194 0.000 2.569 11 F HA 0.637 5.163 4.527 -0.001 0.000 0.312 11 F C -0.248 175.614 175.800 0.103 0.000 1.109 11 F CA -1.093 56.974 58.000 0.111 0.000 0.919 11 F CB 1.889 40.924 39.000 0.058 0.000 1.211 11 F HN 0.259 nan 8.300 nan 0.000 0.446 12 I N -0.795 119.932 120.570 0.262 0.000 2.892 12 I HA 0.773 4.943 4.170 -0.001 0.000 0.306 12 I C -0.106 176.100 176.117 0.147 0.000 1.078 12 I CA -0.929 60.474 61.300 0.173 0.000 1.032 12 I CB 2.052 40.131 38.000 0.133 0.000 1.229 12 I HN 0.554 nan 8.210 nan 0.000 0.435 13 S N 2.715 118.484 115.700 0.114 0.000 2.641 13 S HA 0.326 4.796 4.470 -0.001 0.000 0.261 13 S C 0.917 175.584 174.600 0.112 0.000 1.257 13 S CA -0.445 57.809 58.200 0.091 0.000 0.983 13 S CB 1.225 64.467 63.200 0.070 0.000 0.990 13 S HN 0.870 nan 8.310 nan 0.000 0.572 14 R N 0.310 120.865 120.500 0.092 0.000 2.115 14 R HA 0.024 4.363 4.340 -0.001 0.000 0.226 14 R C 2.297 178.698 176.300 0.169 0.000 1.100 14 R CA 1.059 57.236 56.100 0.130 0.000 0.980 14 R CB -0.297 30.049 30.300 0.076 0.000 0.875 14 R HN 0.768 nan 8.270 nan 0.000 0.445 15 K N 0.529 120.992 120.400 0.104 0.000 2.148 15 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 15 K C 1.540 178.183 176.600 0.072 0.000 1.050 15 K CA 1.547 57.880 56.287 0.077 0.000 0.942 15 K CB 0.151 32.682 32.500 0.051 0.000 0.724 15 K HN 0.270 nan 8.250 nan 0.000 0.446 16 E N -0.666 119.586 120.200 0.088 0.000 2.046 16 E HA -0.212 4.137 4.350 -0.001 0.000 0.190 16 E C 1.814 178.466 176.600 0.087 0.000 0.982 16 E CA 1.176 57.620 56.400 0.073 0.000 0.800 16 E CB -0.240 29.506 29.700 0.078 0.000 0.756 16 E HN 0.364 nan 8.360 nan 0.000 0.449 17 Y N 2.180 122.492 120.300 0.019 0.000 2.128 17 Y HA -0.272 4.277 4.550 -0.000 0.000 0.284 17 Y C 1.922 177.828 175.900 0.011 0.000 1.154 17 Y CA 1.909 60.019 58.100 0.017 0.000 1.149 17 Y CB 0.013 38.488 38.460 0.026 0.000 0.976 17 Y HN -0.016 nan 8.280 nan 0.000 0.505 18 E N -0.067 120.097 120.200 -0.060 0.000 2.077 18 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 18 E C 2.095 178.605 176.600 -0.149 0.000 0.989 18 E CA 1.378 57.690 56.400 -0.147 0.000 0.800 18 E CB -0.176 29.532 29.700 0.013 0.000 0.746 18 E HN 0.199 nan 8.360 nan 0.000 0.452 19 K N 1.366 121.720 120.400 -0.078 0.000 2.097 19 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 19 K C 1.722 178.265 176.600 -0.095 0.000 1.049 19 K CA 1.178 57.425 56.287 -0.066 0.000 0.933 19 K CB -0.318 32.164 32.500 -0.030 0.000 0.717 19 K HN 0.099 nan 8.250 nan 0.000 0.442 20 I N 0.843 121.340 120.570 -0.120 0.000 2.394 20 I HA -0.198 3.971 4.170 -0.001 0.000 0.251 20 I C 1.917 177.928 176.117 -0.176 0.000 1.136 20 I CA 0.966 62.191 61.300 -0.125 0.000 1.425 20 I CB -0.190 37.755 38.000 -0.093 0.000 1.079 20 I HN 0.175 nan 8.210 nan 0.000 0.425 21 E N 0.520 120.547 120.200 -0.290 0.000 2.106 21 E HA -0.263 4.087 4.350 -0.001 0.000 0.192 21 E C 1.927 178.437 176.600 -0.149 0.000 0.984 21 E CA 1.042 57.282 56.400 -0.267 0.000 0.806 21 E CB -0.241 29.223 29.700 -0.393 0.000 0.750 21 E HN 0.566 nan 8.360 nan 0.000 0.458 22 E N 0.635 120.760 120.200 -0.125 0.000 2.051 22 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 22 E C 2.110 178.673 176.600 -0.063 0.000 0.991 22 E CA 0.828 57.181 56.400 -0.078 0.000 0.799 22 E CB 0.017 29.679 29.700 -0.064 0.000 0.748 22 E HN 0.100 nan 8.360 nan 0.000 0.449 23 I N 0.772 121.302 120.570 -0.066 0.000 2.163 23 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 23 I C 2.392 178.479 176.117 -0.050 0.000 1.085 23 I CA 0.867 62.135 61.300 -0.052 0.000 1.347 23 I CB -0.794 37.175 38.000 -0.052 0.000 1.044 23 I HN 0.290 nan 8.210 nan 0.000 0.408 24 L N 0.820 122.006 121.223 -0.062 0.000 2.083 24 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 24 L C 2.185 179.030 176.870 -0.042 0.000 1.083 24 L CA 1.764 56.573 54.840 -0.052 0.000 0.752 24 L CB -1.191 40.831 42.059 -0.063 0.000 0.899 24 L HN 0.219 nan 8.230 nan 0.000 0.433 25 D N -0.629 119.743 120.400 -0.046 0.000 2.117 25 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 25 D C 2.391 178.674 176.300 -0.028 0.000 0.987 25 D CA 1.278 55.256 54.000 -0.035 0.000 0.829 25 D CB -0.014 40.764 40.800 -0.037 0.000 0.961 25 D HN 0.306 nan 8.370 nan 0.000 0.460 26 I N 0.886 121.438 120.570 -0.030 0.000 2.202 26 I HA -0.123 4.046 4.170 -0.001 0.000 0.242 26 I C 2.585 178.690 176.117 -0.021 0.000 1.091 26 I CA 1.226 62.511 61.300 -0.024 0.000 1.368 26 I CB -0.449 37.536 38.000 -0.025 0.000 1.058 26 I HN 0.003 nan 8.210 nan 0.000 0.410 27 G N 1.061 109.847 108.800 -0.024 0.000 2.476 27 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.218 27 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.218 27 G C 1.661 176.550 174.900 -0.017 0.000 1.164 27 G CA 0.858 45.946 45.100 -0.020 0.000 0.768 27 G HN 0.255 nan 8.290 nan 0.000 0.560 28 L N 1.321 122.534 121.223 -0.018 0.000 2.017 28 L HA 0.144 4.484 4.340 -0.001 0.000 0.208 28 L C 3.146 180.008 176.870 -0.013 0.000 1.073 28 L CA 2.149 56.980 54.840 -0.015 0.000 0.745 28 L CB -0.751 41.298 42.059 -0.015 0.000 0.894 28 L HN 0.250 nan 8.230 nan 0.000 0.432 29 A N -0.481 122.331 122.820 -0.014 0.000 1.917 29 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 29 A C 2.238 179.815 177.584 -0.011 0.000 1.182 29 A CA 2.046 54.075 52.037 -0.012 0.000 0.633 29 A CB -0.544 18.447 19.000 -0.013 0.000 0.819 29 A HN 0.452 nan 8.150 nan 0.000 0.448 30 K N -0.297 120.096 120.400 -0.012 0.000 2.103 30 K HA 0.040 4.359 4.320 -0.001 0.000 0.204 30 K C 2.255 178.850 176.600 -0.009 0.000 1.052 30 K CA 1.150 57.431 56.287 -0.010 0.000 0.945 30 K CB -0.757 31.736 32.500 -0.011 0.000 0.722 30 K HN 0.459 nan 8.250 nan 0.000 0.443 31 A N 1.624 124.438 122.820 -0.009 0.000 1.908 31 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 31 A C 2.281 179.862 177.584 -0.006 0.000 1.181 31 A CA 1.656 53.689 52.037 -0.007 0.000 0.627 31 A CB -0.467 18.528 19.000 -0.007 0.000 0.818 31 A HN 0.211 nan 8.150 nan 0.000 0.445 32 M N -1.005 118.591 119.600 -0.006 0.000 2.175 32 M HA -0.140 4.340 4.480 -0.001 0.000 0.264 32 M C 1.967 178.264 176.300 -0.005 0.000 1.063 32 M CA 1.506 56.803 55.300 -0.005 0.000 1.119 32 M CB -0.442 32.154 32.600 -0.006 0.000 1.377 32 M HN 0.455 nan 8.290 nan 0.000 0.415 33 E N 0.505 120.701 120.200 -0.005 0.000 2.160 33 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 33 E C 1.713 178.311 176.600 -0.004 0.000 0.991 33 E CA 1.021 57.418 56.400 -0.005 0.000 0.810 33 E CB -0.152 29.545 29.700 -0.006 0.000 0.742 33 E HN 0.573 nan 8.360 nan 0.000 0.466 34 E N -0.093 120.105 120.200 -0.004 0.000 2.338 34 E HA -0.117 4.232 4.350 -0.001 0.000 0.197 34 E C 1.750 178.349 176.600 -0.002 0.000 1.007 34 E CA 1.360 57.758 56.400 -0.003 0.000 0.849 34 E CB -0.030 29.668 29.700 -0.003 0.000 0.774 34 E HN 0.276 nan 8.360 nan 0.000 0.506 35 T N -1.890 112.663 114.554 -0.001 0.000 3.163 35 T HA 0.153 4.503 4.350 -0.001 0.000 0.252 35 T C 1.414 176.114 174.700 0.000 0.000 1.056 35 T CA -0.280 61.820 62.100 -0.000 0.000 0.947 35 T CB 0.309 69.177 68.868 0.001 0.000 1.016 35 T HN -0.051 nan 8.240 nan 0.000 0.554 36 K N 1.179 121.578 120.400 -0.001 0.000 2.152 36 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 36 K C 0.705 177.305 176.600 -0.000 0.000 1.048 36 K CA 1.610 57.896 56.287 -0.001 0.000 0.933 36 K CB -0.059 32.440 32.500 -0.002 0.000 0.721 36 K HN 0.281 nan 8.250 nan 0.000 0.447 37 D N 0.824 121.224 120.400 0.000 0.000 2.349 37 D HA 0.018 4.658 4.640 -0.001 0.000 0.214 37 D C -0.478 175.823 176.300 0.002 0.000 1.063 37 D CA 0.174 54.174 54.000 0.001 0.000 0.847 37 D CB 0.008 40.808 40.800 0.000 0.000 0.933 37 D HN 0.135 nan 8.370 nan 0.000 0.513 38 D N 1.572 121.974 120.400 0.002 0.000 2.443 38 D HA -0.038 4.602 4.640 -0.001 0.000 0.239 38 D C 0.618 176.921 176.300 0.005 0.000 1.136 38 D CA 0.224 54.226 54.000 0.004 0.000 0.879 38 D CB 0.713 41.515 40.800 0.004 0.000 1.195 38 D HN 0.092 nan 8.370 nan 0.000 0.443 39 E N 1.650 121.853 120.200 0.005 0.000 2.452 39 E HA -0.019 4.331 4.350 -0.001 0.000 0.261 39 E C -0.815 175.791 176.600 0.009 0.000 0.987 39 E CA -0.489 55.915 56.400 0.007 0.000 0.926 39 E CB 0.416 30.121 29.700 0.007 0.000 0.934 39 E HN 0.143 nan 8.360 nan 0.000 0.452 40 L N 5.463 126.692 121.223 0.010 0.000 2.289 40 L HA 0.369 4.709 4.340 -0.001 0.000 0.285 40 L C -0.280 176.601 176.870 0.018 0.000 1.049 40 L CA -0.188 54.660 54.840 0.013 0.000 0.804 40 L CB 1.123 43.188 42.059 0.011 0.000 1.195 40 L HN 0.562 nan 8.230 nan 0.000 0.428 41 L N 1.987 123.225 121.223 0.025 0.000 2.334 41 L HA 0.609 4.949 4.340 -0.001 0.000 0.273 41 L C 0.650 177.548 176.870 0.048 0.000 1.013 41 L CA -0.792 54.068 54.840 0.033 0.000 0.816 41 L CB 2.028 44.108 42.059 0.035 0.000 1.278 41 L HN 0.689 nan 8.230 nan 0.000 0.431 42 T N -2.709 111.877 114.554 0.053 0.000 2.754 42 T HA 0.068 4.417 4.350 -0.001 0.000 0.286 42 T C 1.038 175.821 174.700 0.139 0.000 0.997 42 T CA -0.075 62.073 62.100 0.080 0.000 0.982 42 T CB 0.672 69.578 68.868 0.064 0.000 1.027 42 T HN 0.563 nan 8.240 nan 0.000 0.529 43 Y N 0.561 120.861 120.300 0.000 0.000 2.128 43 Y HA -0.210 4.340 4.550 -0.001 0.000 0.284 43 Y C 2.294 178.194 175.900 0.001 0.000 1.154 43 Y CA 1.569 59.670 58.100 0.001 0.000 1.149 43 Y CB -0.108 38.352 38.460 0.001 0.000 0.976 43 Y HN 0.670 nan 8.280 nan 0.000 0.505 44 D N 0.299 120.691 120.400 -0.013 0.000 2.123 44 D HA -0.198 4.442 4.640 -0.001 0.000 0.196 44 D C 1.839 178.098 176.300 -0.068 0.000 0.992 44 D CA 1.640 55.581 54.000 -0.098 0.000 0.833 44 D CB -0.262 40.514 40.800 -0.040 0.000 0.954 44 D HN 0.574 nan 8.370 nan 0.000 0.455 45 E N 0.128 120.320 120.200 -0.013 0.000 2.150 45 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 45 E C 2.143 178.741 176.600 -0.004 0.000 0.985 45 E CA 0.055 56.452 56.400 -0.005 0.000 0.814 45 E CB 0.120 29.829 29.700 0.014 0.000 0.752 45 E HN 0.227 nan 8.360 nan 0.000 0.466 46 I N 1.789 122.366 120.570 0.013 0.000 2.546 46 I HA -0.202 3.967 4.170 -0.001 0.000 0.255 46 I C 1.815 177.923 176.117 -0.015 0.000 1.163 46 I CA 1.190 62.505 61.300 0.026 0.000 1.457 46 I CB -0.073 37.984 38.000 0.096 0.000 1.092 46 I HN 0.074 nan 8.210 nan 0.000 0.434 47 K N 0.399 120.750 120.400 -0.081 0.000 2.314 47 K HA 0.100 4.419 4.320 -0.001 0.000 0.198 47 K C 0.249 176.807 176.600 -0.069 0.000 1.045 47 K CA -0.055 56.171 56.287 -0.102 0.000 0.988 47 K CB 0.186 32.564 32.500 -0.203 0.000 0.783 47 K HN 0.229 nan 8.250 nan 0.000 0.484 48 E N 0.000 120.165 120.200 -0.059 0.000 0.000 48 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 48 E CA 0.000 56.377 56.400 -0.038 0.000 0.000 48 E CB 0.000 29.686 29.700 -0.024 0.000 0.000 48 E HN 0.000 nan 8.360 nan 0.000 0.000