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 3bhp_1_C DATA FIRST_RESID 2 DATA SEQUENCE ISNAKIARIN ELAAKAKAGV ITEEEKAEQQ KLRQEYLKGF RSSXKNTLKS DATA SEQUENCE VLE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.076 176.117 -0.068 0.000 1.063 2 I CA 0.000 61.214 61.300 -0.143 0.000 1.566 2 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 3 S N 4.338 120.017 115.700 -0.034 0.000 2.576 3 S HA 0.188 4.658 4.470 -0.001 0.000 0.272 3 S C 0.745 175.347 174.600 0.003 0.000 1.352 3 S CA -0.185 58.005 58.200 -0.016 0.000 1.021 3 S CB 0.876 64.069 63.200 -0.012 0.000 0.887 3 S HN 0.707 nan 8.310 nan 0.000 0.542 4 N N 1.689 120.392 118.700 0.006 0.000 2.120 4 N HA -0.106 4.634 4.740 -0.001 0.000 0.188 4 N C 2.041 177.559 175.510 0.015 0.000 1.024 4 N CA 1.632 54.691 53.050 0.016 0.000 0.852 4 N CB -1.204 37.291 38.487 0.013 0.000 1.003 4 N HN 0.844 nan 8.380 nan 0.000 0.424 5 A N 1.379 124.204 122.820 0.008 0.000 1.972 5 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 5 A C 2.146 179.733 177.584 0.006 0.000 1.169 5 A CA 1.330 53.370 52.037 0.005 0.000 0.635 5 A CB -0.287 18.714 19.000 0.002 0.000 0.810 5 A HN 0.257 nan 8.150 nan 0.000 0.446 6 K N -0.670 119.736 120.400 0.009 0.000 2.167 6 K HA 0.117 4.437 4.320 -0.001 0.000 0.203 6 K C 1.680 178.290 176.600 0.017 0.000 1.052 6 K CA 0.960 57.254 56.287 0.012 0.000 0.956 6 K CB -0.207 32.303 32.500 0.017 0.000 0.735 6 K HN 0.519 nan 8.250 nan 0.000 0.451 7 I N 1.014 121.603 120.570 0.032 0.000 2.252 7 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 7 I C 2.473 178.594 176.117 0.006 0.000 1.102 7 I CA 0.958 62.282 61.300 0.039 0.000 1.385 7 I CB -0.338 37.706 38.000 0.072 0.000 1.064 7 I HN 0.127 nan 8.210 nan 0.000 0.414 8 A N 0.819 123.644 122.820 0.008 0.000 1.883 8 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 8 A C 2.333 179.911 177.584 -0.010 0.000 1.186 8 A CA 2.028 54.065 52.037 0.000 0.000 0.624 8 A CB -0.560 18.442 19.000 0.003 0.000 0.822 8 A HN 0.267 nan 8.150 nan 0.000 0.444 9 R N 0.234 120.728 120.500 -0.010 0.000 2.073 9 R HA -0.040 4.300 4.340 -0.001 0.000 0.234 9 R C 1.796 178.079 176.300 -0.029 0.000 1.134 9 R CA 1.858 57.949 56.100 -0.016 0.000 0.952 9 R CB -0.895 29.398 30.300 -0.011 0.000 0.850 9 R HN 0.581 nan 8.270 nan 0.000 0.433 10 I N 0.833 121.377 120.570 -0.045 0.000 2.208 10 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 10 I C 1.505 177.576 176.117 -0.076 0.000 1.097 10 I CA 1.473 62.725 61.300 -0.081 0.000 1.363 10 I CB -0.425 37.483 38.000 -0.155 0.000 1.051 10 I HN 0.241 nan 8.210 nan 0.000 0.413 11 N N 0.700 119.366 118.700 -0.057 0.000 2.188 11 N HA -0.152 4.588 4.740 -0.001 0.000 0.184 11 N C 1.688 177.180 175.510 -0.031 0.000 1.018 11 N CA 1.149 54.173 53.050 -0.043 0.000 0.858 11 N CB -0.261 38.211 38.487 -0.026 0.000 0.989 11 N HN 0.471 nan 8.380 nan 0.000 0.426 12 E N 0.781 120.967 120.200 -0.025 0.000 2.051 12 E HA -0.082 4.268 4.350 -0.001 0.000 0.192 12 E C 2.016 178.603 176.600 -0.020 0.000 0.991 12 E CA 0.700 57.089 56.400 -0.018 0.000 0.799 12 E CB -0.155 29.537 29.700 -0.014 0.000 0.748 12 E HN 0.296 nan 8.360 nan 0.000 0.449 13 L N 0.573 121.781 121.223 -0.025 0.000 2.093 13 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 13 L C 2.603 179.457 176.870 -0.028 0.000 1.085 13 L CA 0.793 55.618 54.840 -0.025 0.000 0.755 13 L CB -0.485 41.557 42.059 -0.027 0.000 0.904 13 L HN 0.136 nan 8.230 nan 0.000 0.435 14 A N 0.276 123.074 122.820 -0.037 0.000 1.902 14 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 14 A C 2.561 180.130 177.584 -0.025 0.000 1.181 14 A CA 1.665 53.679 52.037 -0.037 0.000 0.623 14 A CB -0.636 18.334 19.000 -0.050 0.000 0.818 14 A HN 0.384 nan 8.150 nan 0.000 0.443 15 A N -0.174 122.633 122.820 -0.022 0.000 1.933 15 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 15 A C 2.111 179.688 177.584 -0.013 0.000 1.175 15 A CA 1.827 53.854 52.037 -0.016 0.000 0.628 15 A CB -0.400 18.593 19.000 -0.013 0.000 0.814 15 A HN 0.556 nan 8.150 nan 0.000 0.444 16 K N -0.416 119.976 120.400 -0.014 0.000 2.097 16 K HA 0.019 4.339 4.320 -0.001 0.000 0.205 16 K C 2.325 178.919 176.600 -0.011 0.000 1.050 16 K CA 0.952 57.233 56.287 -0.011 0.000 0.938 16 K CB -0.286 32.208 32.500 -0.011 0.000 0.718 16 K HN 0.432 nan 8.250 nan 0.000 0.442 17 A N 2.027 124.840 122.820 -0.013 0.000 1.902 17 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 17 A C 2.065 179.643 177.584 -0.010 0.000 1.181 17 A CA 1.634 53.664 52.037 -0.012 0.000 0.623 17 A CB -0.360 18.631 19.000 -0.015 0.000 0.818 17 A HN 0.211 nan 8.150 nan 0.000 0.443 18 K N -0.357 120.036 120.400 -0.011 0.000 2.148 18 K HA -0.008 4.312 4.320 -0.001 0.000 0.204 18 K C 1.850 178.445 176.600 -0.007 0.000 1.050 18 K CA 1.068 57.350 56.287 -0.009 0.000 0.942 18 K CB -0.250 32.244 32.500 -0.010 0.000 0.724 18 K HN 0.369 nan 8.250 nan 0.000 0.446 19 A N 0.256 123.072 122.820 -0.007 0.000 2.167 19 A HA 0.149 4.468 4.320 -0.001 0.000 0.214 19 A C 1.357 178.938 177.584 -0.005 0.000 1.151 19 A CA 0.901 52.934 52.037 -0.006 0.000 0.735 19 A CB -0.458 18.538 19.000 -0.006 0.000 0.802 19 A HN 0.540 nan 8.150 nan 0.000 0.467 20 G N -1.241 107.556 108.800 -0.006 0.000 2.160 20 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.251 20 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.251 20 G C 0.764 175.662 174.900 -0.004 0.000 1.008 20 G CA 0.989 46.086 45.100 -0.005 0.000 0.724 20 G HN 1.663 nan 8.290 nan 0.000 0.514 21 V N -2.271 117.640 119.914 -0.005 0.000 3.380 21 V HA 0.573 4.693 4.120 -0.001 0.000 0.307 21 V C 1.167 177.258 176.094 -0.005 0.000 1.434 21 V CA -0.061 62.236 62.300 -0.005 0.000 1.075 21 V CB 0.114 31.934 31.823 -0.004 0.000 0.954 21 V HN 0.559 nan 8.190 nan 0.000 0.444 22 I N 3.724 124.291 120.570 -0.006 0.000 2.648 22 I HA 0.254 4.424 4.170 -0.001 0.000 0.284 22 I C 1.094 177.208 176.117 -0.005 0.000 1.153 22 I CA 0.543 61.839 61.300 -0.007 0.000 1.426 22 I CB 1.278 39.274 38.000 -0.008 0.000 1.381 22 I HN 0.595 nan 8.210 nan 0.000 0.571 23 T N 2.242 116.793 114.554 -0.005 0.000 2.816 23 T HA 0.146 4.496 4.350 -0.001 0.000 0.282 23 T C 0.836 175.534 174.700 -0.004 0.000 0.993 23 T CA -0.528 61.569 62.100 -0.004 0.000 0.994 23 T CB 1.413 70.279 68.868 -0.004 0.000 1.025 23 T HN 0.688 nan 8.240 nan 0.000 0.529 24 E N 0.366 120.565 120.200 -0.003 0.000 2.153 24 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 24 E C 2.091 178.689 176.600 -0.002 0.000 0.988 24 E CA 1.740 58.138 56.400 -0.002 0.000 0.811 24 E CB -0.201 29.498 29.700 -0.002 0.000 0.746 24 E HN 0.909 nan 8.360 nan 0.000 0.466 25 E N 0.005 120.204 120.200 -0.002 0.000 2.046 25 E HA -0.175 4.174 4.350 -0.001 0.000 0.190 25 E C 1.828 178.426 176.600 -0.003 0.000 0.982 25 E CA 1.079 57.477 56.400 -0.002 0.000 0.800 25 E CB -0.442 29.257 29.700 -0.002 0.000 0.756 25 E HN 0.282 nan 8.360 nan 0.000 0.449 26 E N 1.339 121.536 120.200 -0.004 0.000 2.160 26 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 26 E C 2.037 178.633 176.600 -0.007 0.000 0.991 26 E CA 1.147 57.543 56.400 -0.006 0.000 0.810 26 E CB -0.109 29.587 29.700 -0.007 0.000 0.742 26 E HN 0.242 nan 8.360 nan 0.000 0.466 27 K N 0.833 121.230 120.400 -0.006 0.000 2.057 27 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 27 K C 2.142 178.740 176.600 -0.004 0.000 1.049 27 K CA 1.151 57.435 56.287 -0.005 0.000 0.931 27 K CB -0.076 32.421 32.500 -0.004 0.000 0.714 27 K HN 0.093 nan 8.250 nan 0.000 0.440 28 A N 1.187 124.006 122.820 -0.002 0.000 1.898 28 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 28 A C 2.016 179.600 177.584 -0.000 0.000 1.181 28 A CA 1.742 53.779 52.037 -0.000 0.000 0.620 28 A CB -0.556 18.444 19.000 0.000 0.000 0.819 28 A HN 0.590 nan 8.150 nan 0.000 0.442 29 E N -0.669 119.530 120.200 -0.002 0.000 2.051 29 E HA -0.305 4.044 4.350 -0.001 0.000 0.192 29 E C 2.156 178.754 176.600 -0.004 0.000 0.991 29 E CA 1.552 57.950 56.400 -0.003 0.000 0.799 29 E CB -0.166 29.531 29.700 -0.004 0.000 0.748 29 E HN 0.586 nan 8.360 nan 0.000 0.449 30 Q N 0.644 120.439 119.800 -0.008 0.000 2.135 30 Q HA -0.247 4.093 4.340 -0.001 0.000 0.204 30 Q C 2.007 178.002 176.000 -0.007 0.000 0.981 30 Q CA 2.032 57.826 55.803 -0.014 0.000 0.856 30 Q CB -0.261 28.465 28.738 -0.020 0.000 0.902 30 Q HN 0.197 nan 8.270 nan 0.000 0.425 31 Q N 0.550 120.349 119.800 -0.000 0.000 2.084 31 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 31 Q C 1.804 177.813 176.000 0.015 0.000 0.978 31 Q CA 2.107 57.914 55.803 0.008 0.000 0.844 31 Q CB -0.256 28.487 28.738 0.008 0.000 0.898 31 Q HN 0.427 nan 8.270 nan 0.000 0.426 32 K N -0.540 119.868 120.400 0.012 0.000 2.097 32 K HA -0.086 4.234 4.320 -0.001 0.000 0.205 32 K C 2.026 178.640 176.600 0.024 0.000 1.050 32 K CA 1.025 57.322 56.287 0.017 0.000 0.938 32 K CB -0.132 32.375 32.500 0.011 0.000 0.718 32 K HN 0.291 nan 8.250 nan 0.000 0.442 33 L N 0.790 122.024 121.223 0.018 0.000 2.046 33 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 33 L C 2.655 179.561 176.870 0.060 0.000 1.077 33 L CA 1.094 55.950 54.840 0.026 0.000 0.747 33 L CB -0.430 41.628 42.059 -0.001 0.000 0.896 33 L HN 0.151 nan 8.230 nan 0.000 0.432 34 R N 0.138 120.665 120.500 0.045 0.000 2.083 34 R HA -0.200 4.140 4.340 -0.001 0.000 0.237 34 R C 2.185 178.576 176.300 0.151 0.000 1.137 34 R CA 1.534 57.688 56.100 0.091 0.000 0.951 34 R CB -0.669 29.662 30.300 0.052 0.000 0.851 34 R HN 0.561 nan 8.270 nan 0.000 0.434 35 Q N 0.603 120.458 119.800 0.091 0.000 2.096 35 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 35 Q C 1.975 178.020 176.000 0.075 0.000 0.982 35 Q CA 1.524 57.373 55.803 0.077 0.000 0.850 35 Q CB -0.057 28.708 28.738 0.046 0.000 0.901 35 Q HN 0.519 nan 8.270 nan 0.000 0.422 36 E N -0.249 119.992 120.200 0.069 0.000 2.152 36 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 36 E C 1.684 178.310 176.600 0.042 0.000 0.983 36 E CA 0.722 57.145 56.400 0.039 0.000 0.818 36 E CB -0.142 29.575 29.700 0.028 0.000 0.758 36 E HN 0.340 nan 8.360 nan 0.000 0.467 37 Y N 1.633 121.911 120.300 -0.037 0.000 2.114 37 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 37 Y C 2.202 178.094 175.900 -0.012 0.000 1.143 37 Y CA 1.313 59.382 58.100 -0.052 0.000 1.135 37 Y CB -0.308 38.181 38.460 0.048 0.000 0.980 37 Y HN 0.022 nan 8.280 nan 0.000 0.499 38 L N 1.164 122.483 121.223 0.159 0.000 1.994 38 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 38 L C 2.480 179.377 176.870 0.045 0.000 1.071 38 L CA 2.284 57.209 54.840 0.141 0.000 0.745 38 L CB -1.039 41.112 42.059 0.153 0.000 0.892 38 L HN 0.257 nan 8.230 nan 0.000 0.431 39 K N -0.856 119.548 120.400 0.008 0.000 2.211 39 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 39 K C 1.838 178.387 176.600 -0.085 0.000 1.047 39 K CA 1.255 57.531 56.287 -0.019 0.000 0.935 39 K CB -0.531 31.960 32.500 -0.014 0.000 0.728 39 K HN 0.530 nan 8.250 nan 0.000 0.452 40 G N -0.437 108.239 108.800 -0.207 0.000 2.509 40 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.218 40 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.218 40 G C 0.950 175.590 174.900 -0.432 0.000 1.124 40 G CA 0.243 45.129 45.100 -0.355 0.000 0.776 40 G HN 0.303 nan 8.290 nan 0.000 0.547 41 F N -0.787 119.078 119.950 -0.142 0.000 2.695 41 F HA 0.321 4.848 4.527 -0.000 0.000 0.303 41 F C 2.402 178.154 175.800 -0.081 0.000 1.091 41 F CA -0.596 57.323 58.000 -0.134 0.000 1.300 41 F CB 0.523 39.410 39.000 -0.189 0.000 1.071 41 F HN -0.118 nan 8.300 nan 0.000 0.578 42 R N 0.529 121.075 120.500 0.075 0.000 2.091 42 R HA -0.126 4.214 4.340 -0.001 0.000 0.238 42 R C 2.252 178.572 176.300 0.034 0.000 1.136 42 R CA 1.599 57.727 56.100 0.046 0.000 0.959 42 R CB -1.065 29.246 30.300 0.018 0.000 0.856 42 R HN 0.060 nan 8.270 nan 0.000 0.437 43 S N -0.035 115.677 115.700 0.020 0.000 2.348 43 S HA -0.099 4.370 4.470 -0.001 0.000 0.221 43 S C 1.229 175.846 174.600 0.028 0.000 1.033 43 S CA 0.991 59.200 58.200 0.014 0.000 1.010 43 S CB -0.389 62.810 63.200 -0.002 0.000 0.891 43 S HN 0.413 nan 8.310 nan 0.000 0.442 47 N N 1.075 119.780 118.700 0.008 0.000 2.398 47 N HA 0.009 4.749 4.740 -0.001 0.000 0.188 47 N C 0.548 176.059 175.510 0.003 0.000 1.122 47 N CA 0.799 53.853 53.050 0.006 0.000 0.866 47 N CB 0.497 38.989 38.487 0.009 0.000 0.970 47 N HN 0.068 nan 8.380 nan 0.000 0.462 48 T N 0.168 114.722 114.554 0.001 0.000 3.169 48 T HA 0.268 4.618 4.350 -0.001 0.000 0.250 48 T C 1.464 176.162 174.700 -0.003 0.000 1.111 48 T CA 0.276 62.373 62.100 -0.004 0.000 1.010 48 T CB 0.337 69.200 68.868 -0.008 0.000 0.984 48 T HN 0.146 nan 8.240 nan 0.000 0.537 49 L N -0.311 120.911 121.223 -0.001 0.000 3.500 49 L HA 0.327 4.667 4.340 -0.001 0.000 0.320 49 L C -0.464 176.406 176.870 -0.000 0.000 1.205 49 L CA -0.333 54.506 54.840 -0.001 0.000 1.117 49 L CB 0.543 42.601 42.059 -0.001 0.000 1.542 49 L HN 0.008 nan 8.230 nan 0.000 0.622 50 K N 1.240 121.640 120.400 0.001 0.000 6.228 50 K HA -0.175 4.144 4.320 -0.001 0.000 0.581 50 K C 0.433 177.034 176.600 0.001 0.000 1.437 50 K CA 0.600 56.888 56.287 0.001 0.000 1.549 50 K CB -0.987 31.513 32.500 0.001 0.000 1.807 50 K HN 0.321 nan 8.250 nan 0.000 0.358 51 S N 0.376 116.077 115.700 0.002 0.000 3.330 51 S HA -0.267 4.203 4.470 -0.001 0.000 0.630 51 S C 0.659 175.260 174.600 0.001 0.000 2.776 51 S CA 1.162 59.363 58.200 0.001 0.000 3.494 51 S CB -0.482 62.719 63.200 0.001 0.000 0.291 51 S HN 1.400 nan 8.310 nan 0.000 1.451 52 V N 2.180 122.095 119.914 0.001 0.000 2.743 52 V HA 0.481 4.601 4.120 -0.001 0.000 0.356 52 V C 0.876 176.970 176.094 0.001 0.000 1.594 52 V CA 0.542 62.843 62.300 0.001 0.000 1.652 52 V CB -1.640 30.184 31.823 0.001 0.000 1.389 52 V HN 1.613 nan 8.190 nan 0.000 0.514 53 L N -0.834 120.389 121.223 0.000 0.000 3.760 53 L HA -0.199 4.140 4.340 -0.001 0.000 0.604 53 L C 0.117 176.987 176.870 -0.000 0.000 1.108 53 L CA 0.626 55.466 54.840 0.000 0.000 0.941 53 L CB -2.061 39.998 42.059 -0.000 0.000 1.244 53 L HN 0.657 nan 8.230 nan 0.000 0.789 54 E N 0.000 120.200 120.200 -0.000 0.000 0.000 54 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 54 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 54 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 54 E HN 0.000 nan 8.360 nan 0.000 0.000