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 1bhp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSccKSTLGR NcYNLcRARG AQKLcANVcR cKLTSGLScP KDFPK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.541 176.600 -0.098 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 1 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 2 S N 0.747 116.356 115.700 -0.152 0.000 2.525 2 S HA 0.718 5.189 4.470 0.002 0.000 0.290 2 S C -0.523 173.934 174.600 -0.238 0.000 1.152 2 S CA -0.653 57.359 58.200 -0.313 0.000 1.072 2 S CB 1.139 63.891 63.200 -0.747 0.000 1.027 2 S HN 0.539 nan 8.310 nan 0.000 0.500 3 c N 2.564 121.036 118.600 -0.213 0.000 2.432 3 c HA 0.605 5.176 4.570 0.002 0.000 0.334 3 c C 0.145 174.276 174.090 0.069 0.000 1.155 3 c CA -0.893 55.399 56.329 -0.061 0.000 1.335 3 c CB -0.444 42.049 42.510 -0.029 0.000 1.964 3 c HN 1.021 nan 8.230 nan 0.000 0.444 4 c N 2.456 121.114 118.600 0.097 0.000 2.358 4 c HA 0.404 4.975 4.570 0.002 0.000 0.354 4 c C 1.729 175.904 174.090 0.142 0.000 1.183 4 c CA -0.668 55.761 56.329 0.166 0.000 2.150 4 c CB 1.314 43.849 42.510 0.042 0.000 2.361 4 c HN 0.932 nan 8.230 nan 0.000 0.535 5 K N 0.834 121.251 120.400 0.028 0.000 2.137 5 K HA 0.034 4.355 4.320 0.002 0.000 0.202 5 K C 0.758 177.293 176.600 -0.109 0.000 1.052 5 K CA 0.983 57.138 56.287 -0.220 0.000 0.961 5 K CB -0.021 32.281 32.500 -0.330 0.000 0.741 5 K HN 0.804 nan 8.250 nan 0.000 0.452 6 S N -0.697 114.977 115.700 -0.042 0.000 2.661 6 S HA 0.155 4.626 4.470 0.002 0.000 0.285 6 S C 0.960 175.560 174.600 0.000 0.000 1.138 6 S CA -0.479 57.704 58.200 -0.027 0.000 0.855 6 S CB 1.434 64.618 63.200 -0.025 0.000 1.136 6 S HN 0.175 nan 8.310 nan 0.000 0.484 7 T N -0.760 113.795 114.554 0.001 0.000 2.833 7 T HA -0.096 4.255 4.350 0.002 0.000 0.269 7 T C 1.641 176.355 174.700 0.023 0.000 1.054 7 T CA 1.198 63.306 62.100 0.013 0.000 1.135 7 T CB -0.568 68.305 68.868 0.008 0.000 0.869 7 T HN 0.371 nan 8.240 nan 0.000 0.466 8 L N 2.061 123.295 121.223 0.019 0.000 2.017 8 L HA 0.239 4.580 4.340 0.002 0.000 0.208 8 L C 2.825 179.720 176.870 0.042 0.000 1.073 8 L CA 2.020 56.875 54.840 0.025 0.000 0.745 8 L CB -1.254 40.815 42.059 0.016 0.000 0.894 8 L HN 0.443 nan 8.230 nan 0.000 0.432 9 G N -1.481 107.347 108.800 0.046 0.000 2.408 9 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 9 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 9 G C 1.739 176.699 174.900 0.101 0.000 1.150 9 G CA 0.798 45.942 45.100 0.074 0.000 0.776 9 G HN 0.308 nan 8.290 nan 0.000 0.542 10 R N 1.156 121.702 120.500 0.075 0.000 2.073 10 R HA -0.009 4.332 4.340 0.002 0.000 0.234 10 R C 2.211 178.582 176.300 0.119 0.000 1.134 10 R CA 1.807 57.961 56.100 0.090 0.000 0.952 10 R CB -0.937 29.394 30.300 0.052 0.000 0.850 10 R HN 0.289 nan 8.270 nan 0.000 0.433 11 N N -0.335 118.413 118.700 0.079 0.000 2.166 11 N HA -0.173 4.568 4.740 0.002 0.000 0.186 11 N C 1.783 177.338 175.510 0.074 0.000 1.019 11 N CA 1.432 54.522 53.050 0.067 0.000 0.856 11 N CB -0.749 37.763 38.487 0.042 0.000 0.993 11 N HN 0.362 nan 8.380 nan 0.000 0.426 12 c N -0.169 118.481 118.600 0.083 0.000 2.413 12 c HA -0.161 4.410 4.570 0.002 0.000 0.277 12 c C 2.512 176.661 174.090 0.097 0.000 1.228 12 c CA 0.718 57.093 56.329 0.077 0.000 1.731 12 c CB -1.384 41.175 42.510 0.080 0.000 2.042 12 c HN 0.557 nan 8.230 nan 0.000 0.468 13 Y N 2.341 122.652 120.300 0.020 0.000 2.145 13 Y HA -0.124 4.426 4.550 0.001 0.000 0.286 13 Y C 2.301 178.209 175.900 0.013 0.000 1.145 13 Y CA 2.454 60.565 58.100 0.018 0.000 1.148 13 Y CB -0.595 37.879 38.460 0.024 0.000 0.981 13 Y HN 0.382 nan 8.280 nan 0.000 0.507 14 N N 0.396 119.187 118.700 0.151 0.000 2.149 14 N HA -0.199 4.542 4.740 0.002 0.000 0.188 14 N C 1.926 177.413 175.510 -0.040 0.000 1.019 14 N CA 1.613 54.695 53.050 0.053 0.000 0.857 14 N CB -0.560 37.986 38.487 0.098 0.000 0.997 14 N HN 0.413 nan 8.380 nan 0.000 0.426 15 L N -0.238 120.971 121.223 -0.023 0.000 2.072 15 L HA -0.111 4.230 4.340 0.002 0.000 0.205 15 L C 2.542 179.370 176.870 -0.070 0.000 1.079 15 L CA 0.737 55.557 54.840 -0.033 0.000 0.752 15 L CB -0.385 41.669 42.059 -0.010 0.000 0.906 15 L HN 0.312 nan 8.230 nan 0.000 0.436 16 c N 0.423 118.963 118.600 -0.101 0.000 2.413 16 c HA -0.148 4.423 4.570 0.002 0.000 0.277 16 c C 2.891 176.871 174.090 -0.183 0.000 1.265 16 c CA 0.585 56.835 56.329 -0.132 0.000 1.752 16 c CB -0.852 41.576 42.510 -0.136 0.000 1.998 16 c HN 0.385 nan 8.230 nan 0.000 0.489 17 R N 0.864 121.201 120.500 -0.273 0.000 2.341 17 R HA -0.006 4.335 4.340 0.002 0.000 0.213 17 R C 2.197 178.418 176.300 -0.131 0.000 1.082 17 R CA 1.082 57.030 56.100 -0.253 0.000 1.017 17 R CB -0.897 29.211 30.300 -0.320 0.000 0.860 17 R HN 0.706 nan 8.270 nan 0.000 0.473 18 A N 0.907 123.669 122.820 -0.097 0.000 1.969 18 A HA -0.098 4.223 4.320 0.002 0.000 0.218 18 A C 1.807 179.359 177.584 -0.053 0.000 1.169 18 A CA 1.075 53.077 52.037 -0.058 0.000 0.635 18 A CB 0.081 19.056 19.000 -0.042 0.000 0.810 18 A HN 0.126 nan 8.150 nan 0.000 0.445 19 R N -1.675 118.789 120.500 -0.060 0.000 2.521 19 R HA 0.187 4.528 4.340 0.002 0.000 0.289 19 R C 0.608 176.876 176.300 -0.052 0.000 0.936 19 R CA 0.718 56.790 56.100 -0.048 0.000 1.089 19 R CB 0.637 30.915 30.300 -0.037 0.000 1.348 19 R HN 0.378 nan 8.270 nan 0.000 0.536 20 G N 0.403 109.157 108.800 -0.076 0.000 2.511 20 G HA2 0.643 4.604 3.960 0.002 0.000 0.318 20 G HA3 0.643 4.604 3.960 0.002 0.000 0.318 20 G C -0.826 174.023 174.900 -0.085 0.000 1.210 20 G CA -0.351 44.705 45.100 -0.073 0.000 0.969 20 G HN 0.136 nan 8.290 nan 0.000 0.484 21 A N -0.263 122.522 122.820 -0.058 0.000 2.313 21 A HA 0.395 4.716 4.320 0.002 0.000 0.261 21 A C 1.401 178.958 177.584 -0.045 0.000 1.090 21 A CA -0.067 51.946 52.037 -0.041 0.000 0.807 21 A CB 0.380 19.371 19.000 -0.016 0.000 1.055 21 A HN 0.771 nan 8.150 nan 0.000 0.492 22 Q N 0.539 120.338 119.800 -0.002 0.000 2.014 22 Q HA -0.227 4.114 4.340 0.002 0.000 0.207 22 Q C 1.711 177.789 176.000 0.130 0.000 0.993 22 Q CA 2.101 57.960 55.803 0.093 0.000 0.850 22 Q CB -0.308 28.513 28.738 0.138 0.000 0.916 22 Q HN 0.753 nan 8.270 nan 0.000 0.417 23 K N 0.357 120.802 120.400 0.075 0.000 2.063 23 K HA -0.183 4.138 4.320 0.002 0.000 0.208 23 K C 2.165 178.796 176.600 0.051 0.000 1.048 23 K CA 1.184 57.505 56.287 0.057 0.000 0.928 23 K CB -0.246 32.271 32.500 0.028 0.000 0.713 23 K HN 0.130 nan 8.250 nan 0.000 0.442 24 L N 0.532 121.772 121.223 0.028 0.000 2.131 24 L HA -0.103 4.238 4.340 0.002 0.000 0.206 24 L C 2.133 179.020 176.870 0.028 0.000 1.087 24 L CA 1.496 56.348 54.840 0.019 0.000 0.767 24 L CB -0.335 41.722 42.059 -0.003 0.000 0.917 24 L HN 0.111 nan 8.230 nan 0.000 0.441 25 c N -0.043 118.563 118.600 0.010 0.000 2.440 25 c HA -0.035 4.535 4.570 0.002 0.000 0.278 25 c C 3.032 177.244 174.090 0.204 0.000 1.295 25 c CA 0.578 56.904 56.329 -0.005 0.000 1.738 25 c CB -1.540 40.785 42.510 -0.308 0.000 1.987 25 c HN 0.732 nan 8.230 nan 0.000 0.492 26 A N 1.369 124.366 122.820 0.295 0.000 1.883 26 A HA -0.231 4.090 4.320 0.002 0.000 0.217 26 A C 1.834 179.500 177.584 0.138 0.000 1.186 26 A CA 2.286 54.475 52.037 0.253 0.000 0.624 26 A CB -0.863 18.222 19.000 0.142 0.000 0.822 26 A HN 0.726 nan 8.150 nan 0.000 0.444 27 N N -0.336 118.421 118.700 0.094 0.000 2.043 27 N HA -0.134 4.607 4.740 0.002 0.000 0.193 27 N C 1.464 177.016 175.510 0.069 0.000 1.037 27 N CA 1.841 54.930 53.050 0.065 0.000 0.851 27 N CB -0.268 38.244 38.487 0.043 0.000 1.027 27 N HN 0.234 nan 8.380 nan 0.000 0.422 28 V N -0.302 119.652 119.914 0.067 0.000 2.667 28 V HA -0.148 3.973 4.120 0.002 0.000 0.252 28 V C 1.409 177.546 176.094 0.072 0.000 1.065 28 V CA 1.045 63.379 62.300 0.056 0.000 1.083 28 V CB -0.232 31.613 31.823 0.036 0.000 0.692 28 V HN 0.508 nan 8.190 nan 0.000 0.468 29 c N -0.430 118.236 118.600 0.110 0.000 2.780 29 c HA 0.360 4.931 4.570 0.002 0.000 0.287 29 c C 1.354 175.519 174.090 0.124 0.000 1.288 29 c CA -0.735 55.668 56.329 0.123 0.000 1.713 29 c CB -1.545 41.073 42.510 0.181 0.000 1.955 29 c HN 0.621 nan 8.230 nan 0.000 0.613 30 R N -0.730 119.841 120.500 0.119 0.000 3.333 30 R HA -0.186 4.155 4.340 0.002 0.000 0.256 30 R C -0.164 176.264 176.300 0.214 0.000 1.010 30 R CA 0.326 56.510 56.100 0.140 0.000 0.680 30 R CB -2.620 27.749 30.300 0.115 0.000 1.102 30 R HN 0.568 nan 8.270 nan 0.000 0.440 31 c N -0.344 118.348 118.600 0.153 0.000 2.423 31 c HA 0.603 5.174 4.570 0.002 0.000 0.378 31 c C 0.630 174.670 174.090 -0.084 0.000 1.244 31 c CA -0.754 55.630 56.329 0.091 0.000 1.978 31 c CB 1.789 44.263 42.510 -0.060 0.000 2.252 31 c HN 0.369 nan 8.230 nan 0.000 0.526 32 K N 0.640 120.865 120.400 -0.292 0.000 2.371 32 K HA 0.666 4.987 4.320 0.002 0.000 0.251 32 K C -1.565 174.866 176.600 -0.282 0.000 0.934 32 K CA -0.366 55.675 56.287 -0.409 0.000 0.798 32 K CB 1.587 33.584 32.500 -0.839 0.000 1.204 32 K HN 0.501 nan 8.250 nan 0.000 0.427 33 L N 1.509 122.617 121.223 -0.192 0.000 2.309 33 L HA 0.422 4.763 4.340 0.002 0.000 0.282 33 L C 0.244 177.037 176.870 -0.128 0.000 1.036 33 L CA -0.452 54.310 54.840 -0.131 0.000 0.806 33 L CB 1.848 43.871 42.059 -0.059 0.000 1.220 33 L HN 0.606 nan 8.230 nan 0.000 0.429 34 T N -0.030 114.459 114.554 -0.107 0.000 2.907 34 T HA 0.268 4.619 4.350 0.002 0.000 0.292 34 T C 0.691 175.359 174.700 -0.054 0.000 1.043 34 T CA -0.378 61.670 62.100 -0.087 0.000 1.003 34 T CB 1.848 70.664 68.868 -0.088 0.000 1.084 34 T HN 0.557 nan 8.240 nan 0.000 0.483 35 S N 1.790 117.465 115.700 -0.043 0.000 2.501 35 S HA 0.263 4.734 4.470 0.002 0.000 0.220 35 S C 1.168 175.754 174.600 -0.024 0.000 0.997 35 S CA 0.153 58.336 58.200 -0.028 0.000 0.919 35 S CB -0.212 62.974 63.200 -0.023 0.000 0.778 35 S HN 0.912 nan 8.310 nan 0.000 0.523 36 G N 0.545 109.329 108.800 -0.027 0.000 2.606 36 G HA2 0.379 4.340 3.960 0.002 0.000 0.252 36 G HA3 0.379 4.340 3.960 0.002 0.000 0.252 36 G C 0.367 175.256 174.900 -0.019 0.000 1.206 36 G CA -0.510 44.578 45.100 -0.020 0.000 0.861 36 G HN 0.317 nan 8.290 nan 0.000 0.561 37 L N 0.147 121.363 121.223 -0.013 0.000 2.558 37 L HA 0.193 4.534 4.340 0.002 0.000 0.225 37 L C 1.100 177.964 176.870 -0.009 0.000 1.128 37 L CA 0.478 55.312 54.840 -0.010 0.000 0.868 37 L CB -0.035 42.020 42.059 -0.006 0.000 1.006 37 L HN 0.271 nan 8.230 nan 0.000 0.454 38 S N -2.149 113.545 115.700 -0.010 0.000 2.632 38 S HA 0.471 4.942 4.470 0.002 0.000 0.289 38 S C -0.820 173.776 174.600 -0.007 0.000 1.115 38 S CA -0.717 57.480 58.200 -0.006 0.000 0.889 38 S CB 1.995 65.195 63.200 -0.001 0.000 1.116 38 S HN -0.036 nan 8.310 nan 0.000 0.486 39 c N 3.197 121.799 118.600 0.003 0.000 2.370 39 c HA 0.640 5.211 4.570 0.002 0.000 0.354 39 c C -1.960 172.153 174.090 0.038 0.000 1.218 39 c CA -1.240 55.099 56.329 0.016 0.000 2.154 39 c CB 0.217 42.745 42.510 0.029 0.000 2.391 39 c HN 0.645 nan 8.230 nan 0.000 0.540 40 P HA 0.186 nan 4.420 nan 0.000 0.272 40 P C 0.376 177.733 177.300 0.095 0.000 1.240 40 P CA -0.318 62.830 63.100 0.080 0.000 0.791 40 P CB 0.502 32.268 31.700 0.109 0.000 0.978 41 K N 0.899 121.338 120.400 0.064 0.000 2.152 41 K HA -0.183 4.138 4.320 0.002 0.000 0.206 41 K C 0.863 177.476 176.600 0.022 0.000 1.048 41 K CA 1.861 58.170 56.287 0.036 0.000 0.933 41 K CB -0.631 31.882 32.500 0.021 0.000 0.721 41 K HN 0.392 nan 8.250 nan 0.000 0.447 42 D N -0.106 120.322 120.400 0.046 0.000 2.349 42 D HA -0.085 4.556 4.640 0.002 0.000 0.224 42 D C -0.249 175.896 176.300 -0.258 0.000 1.029 42 D CA 0.146 54.104 54.000 -0.070 0.000 0.879 42 D CB -0.072 40.700 40.800 -0.046 0.000 0.906 42 D HN 0.314 nan 8.370 nan 0.000 0.528 43 F N 0.450 120.386 119.950 -0.024 0.000 2.627 43 F HA 0.269 4.797 4.527 0.001 0.000 0.344 43 F C -2.011 173.767 175.800 -0.037 0.000 1.505 43 F CA -1.586 56.394 58.000 -0.033 0.000 1.111 43 F CB 2.033 41.009 39.000 -0.041 0.000 1.585 43 F HN -0.178 nan 8.300 nan 0.000 0.582 44 P HA 0.054 nan 4.420 nan 0.000 0.261 44 P C 0.137 177.449 177.300 0.019 0.000 1.268 44 P CA 0.440 63.560 63.100 0.034 0.000 0.833 44 P CB 0.598 32.300 31.700 0.002 0.000 1.231 45 K N 0.000 120.413 120.400 0.021 0.000 2.780 45 K HA 0.000 4.321 4.320 0.002 0.000 0.191 45 K CA 0.000 56.293 56.287 0.011 0.000 0.838 45 K CB 0.000 32.501 32.500 0.002 0.000 1.064 45 K HN 0.000 nan 8.250 nan 0.000 0.543