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_B DATA FIRST_RESID 2 DATA SEQUENCE ISNAKIARIN ELAAKAKAGV ITEEEKAEQQ KLRQEYLKGF RSSXKNT 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 0.000 176.098 176.117 -0.031 0.000 1.063 2 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 2 I CB 0.000 38.020 38.000 0.034 0.000 1.214 3 S N 2.125 117.818 115.700 -0.012 0.000 2.576 3 S HA 0.242 4.713 4.470 0.001 0.000 0.272 3 S C 0.599 175.203 174.600 0.007 0.000 1.352 3 S CA -0.164 58.031 58.200 -0.007 0.000 1.021 3 S CB 0.746 63.944 63.200 -0.004 0.000 0.887 3 S HN 0.769 nan 8.310 nan 0.000 0.542 4 N N 1.571 120.273 118.700 0.004 0.000 2.166 4 N HA -0.101 4.639 4.740 0.001 0.000 0.186 4 N C 2.002 177.520 175.510 0.014 0.000 1.019 4 N CA 1.507 54.563 53.050 0.011 0.000 0.856 4 N CB -1.124 37.367 38.487 0.006 0.000 0.993 4 N HN 0.831 nan 8.380 nan 0.000 0.426 5 A N 1.486 124.312 122.820 0.009 0.000 1.933 5 A HA -0.128 4.192 4.320 0.001 0.000 0.218 5 A C 2.162 179.754 177.584 0.014 0.000 1.175 5 A CA 1.326 53.368 52.037 0.009 0.000 0.628 5 A CB -0.295 18.709 19.000 0.006 0.000 0.814 5 A HN 0.237 nan 8.150 nan 0.000 0.444 6 K N -0.669 119.743 120.400 0.020 0.000 2.155 6 K HA 0.105 4.425 4.320 0.001 0.000 0.203 6 K C 1.701 178.321 176.600 0.034 0.000 1.052 6 K CA 0.966 57.269 56.287 0.028 0.000 0.948 6 K CB -0.227 32.294 32.500 0.036 0.000 0.728 6 K HN 0.521 nan 8.250 nan 0.000 0.448 7 I N 1.037 121.632 120.570 0.041 0.000 2.226 7 I HA -0.277 3.894 4.170 0.001 0.000 0.245 7 I C 2.463 178.589 176.117 0.016 0.000 1.100 7 I CA 1.025 62.351 61.300 0.043 0.000 1.374 7 I CB -0.326 37.708 38.000 0.056 0.000 1.057 7 I HN 0.133 nan 8.210 nan 0.000 0.413 8 A N 0.731 123.560 122.820 0.014 0.000 1.902 8 A HA -0.265 4.055 4.320 0.001 0.000 0.217 8 A C 2.328 179.913 177.584 0.002 0.000 1.181 8 A CA 1.922 53.962 52.037 0.006 0.000 0.623 8 A CB -0.523 18.481 19.000 0.007 0.000 0.818 8 A HN 0.273 nan 8.150 nan 0.000 0.443 9 R N 0.198 120.700 120.500 0.004 0.000 2.081 9 R HA 0.002 4.342 4.340 0.001 0.000 0.235 9 R C 1.755 178.052 176.300 -0.005 0.000 1.131 9 R CA 1.681 57.782 56.100 0.002 0.000 0.960 9 R CB -0.834 29.469 30.300 0.006 0.000 0.856 9 R HN 0.568 nan 8.270 nan 0.000 0.436 10 I N 0.769 121.334 120.570 -0.008 0.000 2.208 10 I HA -0.320 3.850 4.170 0.001 0.000 0.245 10 I C 1.466 177.562 176.117 -0.034 0.000 1.097 10 I CA 1.432 62.716 61.300 -0.027 0.000 1.363 10 I CB -0.371 37.598 38.000 -0.051 0.000 1.051 10 I HN 0.243 nan 8.210 nan 0.000 0.413 11 N N 0.591 119.275 118.700 -0.027 0.000 2.188 11 N HA -0.172 4.569 4.740 0.001 0.000 0.184 11 N C 1.720 177.219 175.510 -0.017 0.000 1.018 11 N CA 1.171 54.206 53.050 -0.024 0.000 0.858 11 N CB -0.277 38.200 38.487 -0.016 0.000 0.989 11 N HN 0.430 nan 8.380 nan 0.000 0.426 12 E N 0.648 120.841 120.200 -0.012 0.000 2.031 12 E HA -0.081 4.270 4.350 0.001 0.000 0.193 12 E C 1.989 178.583 176.600 -0.010 0.000 0.994 12 E CA 0.746 57.141 56.400 -0.009 0.000 0.800 12 E CB -0.098 29.599 29.700 -0.005 0.000 0.752 12 E HN 0.270 nan 8.360 nan 0.000 0.447 13 L N 0.266 121.482 121.223 -0.012 0.000 2.141 13 L HA -0.129 4.212 4.340 0.001 0.000 0.209 13 L C 2.530 179.390 176.870 -0.016 0.000 1.094 13 L CA 0.713 55.546 54.840 -0.012 0.000 0.763 13 L CB -0.413 41.639 42.059 -0.011 0.000 0.908 13 L HN 0.156 nan 8.230 nan 0.000 0.437 14 A N 0.250 123.057 122.820 -0.022 0.000 1.902 14 A HA -0.159 4.161 4.320 0.001 0.000 0.217 14 A C 2.553 180.126 177.584 -0.019 0.000 1.181 14 A CA 1.682 53.704 52.037 -0.025 0.000 0.623 14 A CB -0.590 18.389 19.000 -0.035 0.000 0.818 14 A HN 0.389 nan 8.150 nan 0.000 0.443 15 A N -0.186 122.624 122.820 -0.015 0.000 1.902 15 A HA -0.151 4.169 4.320 0.001 0.000 0.217 15 A C 2.109 179.687 177.584 -0.009 0.000 1.181 15 A CA 1.749 53.779 52.037 -0.012 0.000 0.623 15 A CB -0.406 18.589 19.000 -0.009 0.000 0.818 15 A HN 0.531 nan 8.150 nan 0.000 0.443 16 K N -0.365 120.030 120.400 -0.009 0.000 2.148 16 K HA -0.024 4.296 4.320 0.001 0.000 0.204 16 K C 2.281 178.876 176.600 -0.008 0.000 1.050 16 K CA 0.966 57.249 56.287 -0.007 0.000 0.942 16 K CB -0.270 32.227 32.500 -0.006 0.000 0.724 16 K HN 0.453 nan 8.250 nan 0.000 0.446 17 A N 1.879 124.693 122.820 -0.010 0.000 1.873 17 A HA -0.193 4.128 4.320 0.001 0.000 0.215 17 A C 2.053 179.631 177.584 -0.009 0.000 1.186 17 A CA 1.555 53.586 52.037 -0.010 0.000 0.616 17 A CB -0.334 18.659 19.000 -0.012 0.000 0.823 17 A HN 0.200 nan 8.150 nan 0.000 0.442 18 K N -0.296 120.098 120.400 -0.010 0.000 2.147 18 K HA -0.015 4.305 4.320 0.001 0.000 0.205 18 K C 1.762 178.357 176.600 -0.007 0.000 1.049 18 K CA 1.104 57.386 56.287 -0.009 0.000 0.936 18 K CB -0.251 32.243 32.500 -0.010 0.000 0.722 18 K HN 0.365 nan 8.250 nan 0.000 0.446 19 A N 0.192 123.008 122.820 -0.007 0.000 2.238 19 A HA 0.178 4.498 4.320 0.001 0.000 0.208 19 A C 1.256 178.837 177.584 -0.005 0.000 1.177 19 A CA 0.763 52.797 52.037 -0.005 0.000 0.804 19 A CB -0.448 18.549 19.000 -0.005 0.000 0.823 19 A HN 0.531 nan 8.150 nan 0.000 0.482 20 G N -1.725 107.072 108.800 -0.005 0.000 2.176 20 G HA2 -0.219 3.742 3.960 0.001 0.000 0.252 20 G HA3 -0.219 3.742 3.960 0.001 0.000 0.252 20 G C 0.490 175.388 174.900 -0.004 0.000 1.024 20 G CA 0.444 45.541 45.100 -0.004 0.000 0.755 20 G HN 0.907 nan 8.290 nan 0.000 0.507 21 V N 0.012 119.924 119.914 -0.004 0.000 3.380 21 V HA 0.382 4.502 4.120 0.001 0.000 0.307 21 V C 1.337 177.429 176.094 -0.003 0.000 1.434 21 V CA 0.002 62.300 62.300 -0.003 0.000 1.075 21 V CB 0.325 32.146 31.823 -0.003 0.000 0.954 21 V HN 0.562 nan 8.190 nan 0.000 0.444 22 I N 2.609 123.177 120.570 -0.004 0.000 2.648 22 I HA 0.164 4.335 4.170 0.001 0.000 0.284 22 I C 1.164 177.279 176.117 -0.003 0.000 1.153 22 I CA 0.411 61.708 61.300 -0.004 0.000 1.426 22 I CB 1.251 39.248 38.000 -0.005 0.000 1.381 22 I HN 0.459 nan 8.210 nan 0.000 0.571 23 T N 3.158 117.711 114.554 -0.002 0.000 2.847 23 T HA 0.236 4.586 4.350 0.001 0.000 0.279 23 T C 0.987 175.687 174.700 -0.001 0.000 0.984 23 T CA -0.646 61.453 62.100 -0.001 0.000 0.988 23 T CB 1.337 70.204 68.868 -0.001 0.000 1.040 23 T HN 0.591 nan 8.240 nan 0.000 0.528 24 E N 0.614 120.814 120.200 -0.000 0.000 2.077 24 E HA -0.127 4.224 4.350 0.001 0.000 0.193 24 E C 2.064 178.664 176.600 0.001 0.000 0.989 24 E CA 1.405 57.806 56.400 0.000 0.000 0.800 24 E CB -0.168 29.532 29.700 0.001 0.000 0.746 24 E HN 0.788 nan 8.360 nan 0.000 0.452 25 E N 0.640 120.841 120.200 0.001 0.000 2.077 25 E HA -0.174 4.176 4.350 0.001 0.000 0.193 25 E C 2.051 178.653 176.600 0.002 0.000 0.989 25 E CA 0.845 57.246 56.400 0.002 0.000 0.800 25 E CB -0.109 29.592 29.700 0.002 0.000 0.746 25 E HN 0.365 nan 8.360 nan 0.000 0.452 26 E N 1.011 121.211 120.200 0.001 0.000 2.110 26 E HA -0.174 4.176 4.350 0.001 0.000 0.193 26 E C 2.003 178.603 176.600 0.000 0.000 0.988 26 E CA 0.877 57.277 56.400 0.000 0.000 0.804 26 E CB 0.011 29.710 29.700 -0.001 0.000 0.745 26 E HN 0.151 nan 8.360 nan 0.000 0.458 27 K N 0.566 120.966 120.400 -0.000 0.000 2.026 27 K HA -0.130 4.191 4.320 0.001 0.000 0.208 27 K C 2.253 178.855 176.600 0.002 0.000 1.048 27 K CA 1.161 57.448 56.287 -0.000 0.000 0.929 27 K CB -0.175 32.325 32.500 -0.001 0.000 0.713 27 K HN 0.053 nan 8.250 nan 0.000 0.439 28 A N 1.526 124.348 122.820 0.003 0.000 1.933 28 A HA -0.240 4.081 4.320 0.001 0.000 0.218 28 A C 2.074 179.663 177.584 0.007 0.000 1.175 28 A CA 1.678 53.719 52.037 0.006 0.000 0.628 28 A CB -0.448 18.555 19.000 0.005 0.000 0.814 28 A HN 0.415 nan 8.150 nan 0.000 0.444 29 E N -0.797 119.406 120.200 0.006 0.000 2.077 29 E HA -0.295 4.055 4.350 0.001 0.000 0.193 29 E C 2.185 178.790 176.600 0.009 0.000 0.989 29 E CA 1.533 57.938 56.400 0.008 0.000 0.800 29 E CB -0.125 29.579 29.700 0.006 0.000 0.746 29 E HN 0.634 nan 8.360 nan 0.000 0.452 30 Q N 0.324 120.127 119.800 0.005 0.000 2.124 30 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 30 Q C 2.133 178.138 176.000 0.008 0.000 0.977 30 Q CA 1.681 57.485 55.803 0.002 0.000 0.850 30 Q CB -0.004 28.730 28.738 -0.006 0.000 0.901 30 Q HN 0.272 nan 8.270 nan 0.000 0.429 31 Q N -0.004 119.803 119.800 0.010 0.000 2.096 31 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 31 Q C 1.930 177.946 176.000 0.027 0.000 0.982 31 Q CA 1.306 57.119 55.803 0.017 0.000 0.850 31 Q CB -0.148 28.599 28.738 0.014 0.000 0.901 31 Q HN 0.337 nan 8.270 nan 0.000 0.422 32 K N 0.753 121.168 120.400 0.025 0.000 2.026 32 K HA -0.064 4.257 4.320 0.001 0.000 0.208 32 K C 2.315 178.940 176.600 0.043 0.000 1.048 32 K CA 0.795 57.100 56.287 0.030 0.000 0.929 32 K CB -0.427 32.086 32.500 0.023 0.000 0.713 32 K HN 0.237 nan 8.250 nan 0.000 0.439 33 L N 0.355 121.602 121.223 0.040 0.000 2.093 33 L HA -0.129 4.211 4.340 0.001 0.000 0.208 33 L C 2.611 179.536 176.870 0.091 0.000 1.085 33 L CA 1.102 55.975 54.840 0.056 0.000 0.755 33 L CB -0.345 41.736 42.059 0.036 0.000 0.904 33 L HN 0.141 nan 8.230 nan 0.000 0.435 34 R N -0.529 120.013 120.500 0.070 0.000 2.096 34 R HA -0.158 4.183 4.340 0.001 0.000 0.235 34 R C 2.396 178.797 176.300 0.167 0.000 1.127 34 R CA 1.042 57.200 56.100 0.096 0.000 0.968 34 R CB -0.190 30.135 30.300 0.041 0.000 0.861 34 R HN 0.347 nan 8.270 nan 0.000 0.440 35 Q N 0.580 120.448 119.800 0.113 0.000 2.119 35 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 35 Q C 1.790 177.861 176.000 0.117 0.000 0.972 35 Q CA 1.392 57.259 55.803 0.106 0.000 0.847 35 Q CB 0.027 28.804 28.738 0.066 0.000 0.903 35 Q HN 0.483 nan 8.270 nan 0.000 0.433 36 E N -0.421 119.845 120.200 0.111 0.000 2.106 36 E HA -0.188 4.162 4.350 0.001 0.000 0.192 36 E C 1.755 178.428 176.600 0.122 0.000 0.984 36 E CA 0.745 57.198 56.400 0.090 0.000 0.806 36 E CB -0.176 29.567 29.700 0.071 0.000 0.750 36 E HN 0.361 nan 8.360 nan 0.000 0.458 37 Y N 1.426 121.764 120.300 0.062 0.000 2.097 37 Y HA -0.257 4.293 4.550 0.001 0.000 0.282 37 Y C 1.941 177.978 175.900 0.228 0.000 1.152 37 Y CA 1.563 59.727 58.100 0.106 0.000 1.136 37 Y CB -0.157 38.379 38.460 0.127 0.000 0.975 37 Y HN -0.061 nan 8.280 nan 0.000 0.498 38 L N 0.511 121.898 121.223 0.274 0.000 2.017 38 L HA -0.248 4.093 4.340 0.001 0.000 0.208 38 L C 2.579 179.557 176.870 0.180 0.000 1.073 38 L CA 2.018 57.001 54.840 0.237 0.000 0.745 38 L CB -0.691 41.477 42.059 0.182 0.000 0.894 38 L HN 0.166 nan 8.230 nan 0.000 0.432 39 K N 0.499 120.958 120.400 0.098 0.000 2.281 39 K HA -0.156 4.164 4.320 0.001 0.000 0.203 39 K C 1.880 178.479 176.600 -0.001 0.000 1.046 39 K CA 1.208 57.525 56.287 0.050 0.000 0.938 39 K CB -0.244 32.276 32.500 0.034 0.000 0.737 39 K HN 0.365 nan 8.250 nan 0.000 0.458 40 G N -0.332 108.422 108.800 -0.076 0.000 2.559 40 G HA2 -0.156 3.804 3.960 0.001 0.000 0.216 40 G HA3 -0.156 3.804 3.960 0.001 0.000 0.216 40 G C 0.777 175.457 174.900 -0.367 0.000 1.126 40 G CA 0.169 45.119 45.100 -0.250 0.000 0.778 40 G HN 0.274 nan 8.290 nan 0.000 0.543 41 F N -0.326 119.530 119.950 -0.157 0.000 2.693 41 F HA 0.352 4.879 4.527 -0.000 0.000 0.303 41 F C 2.262 178.016 175.800 -0.077 0.000 1.097 41 F CA -0.417 57.505 58.000 -0.129 0.000 1.330 41 F CB 0.249 39.159 39.000 -0.151 0.000 1.067 41 F HN -0.007 nan 8.300 nan 0.000 0.565 42 R N 0.112 120.650 120.500 0.065 0.000 2.080 42 R HA -0.154 4.187 4.340 0.001 0.000 0.236 42 R C 2.164 178.478 176.300 0.023 0.000 1.137 42 R CA 2.003 58.127 56.100 0.040 0.000 0.943 42 R CB -0.399 29.911 30.300 0.016 0.000 0.846 42 R HN 0.100 nan 8.270 nan 0.000 0.431 43 S N 0.277 115.975 115.700 -0.003 0.000 2.399 43 S HA -0.035 4.435 4.470 0.001 0.000 0.231 43 S C 0.905 175.508 174.600 0.004 0.000 1.022 43 S CA 0.711 58.906 58.200 -0.008 0.000 0.983 43 S CB 0.010 63.194 63.200 -0.027 0.000 0.803 43 S HN 0.315 nan 8.310 nan 0.000 0.480 47 N N 1.555 120.261 118.700 0.010 0.000 2.381 47 N HA -0.008 4.732 4.740 0.001 0.000 0.182 47 N C 0.147 175.662 175.510 0.009 0.000 1.025 47 N CA 1.327 54.382 53.050 0.008 0.000 0.888 47 N CB 0.039 38.530 38.487 0.007 0.000 0.965 47 N HN 0.342 nan 8.380 nan 0.000 0.438 48 T N 0.000 114.561 114.554 0.012 0.000 0.000 48 T HA 0.000 4.350 4.350 0.001 0.000 0.000 48 T CA 0.000 62.106 62.100 0.011 0.000 0.000 48 T CB 0.000 68.876 68.868 0.014 0.000 0.000 48 T HN 0.000 nan 8.240 nan 0.000 0.000