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 3kj5_1_B DATA FIRST_RESID 10 DATA SEQUENCE AQARKLVEQL KMEANIDRIK VSKAAADLMA YCEAHAKEDP LLTPVPASEN DATA SEQUENCE PFR 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.583 177.584 -0.001 0.000 1.274 10 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 10 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 11 Q N 1.105 120.905 119.800 -0.001 0.000 1.916 11 Q HA -0.046 4.295 4.340 0.001 0.000 0.203 11 Q C 2.355 178.355 176.000 -0.001 0.000 0.983 11 Q CA 2.452 58.255 55.803 -0.001 0.000 0.846 11 Q CB -0.421 28.316 28.738 -0.001 0.000 0.909 11 Q HN 1.090 nan 8.270 nan 0.000 0.427 12 A N -0.226 122.593 122.820 -0.001 0.000 1.849 12 A HA -0.031 4.289 4.320 0.001 0.000 0.214 12 A C 1.562 179.145 177.584 -0.001 0.000 1.269 12 A CA 1.650 53.686 52.037 -0.001 0.000 0.605 12 A CB -0.178 18.821 19.000 -0.001 0.000 0.937 12 A HN 0.417 nan 8.150 nan 0.000 0.461 13 R N -1.722 118.777 120.500 -0.001 0.000 1.706 13 R HA -0.287 4.054 4.340 0.001 0.000 0.091 13 R C 1.734 178.033 176.300 -0.001 0.000 0.932 13 R CA 2.265 58.364 56.100 -0.001 0.000 1.944 13 R CB -1.653 28.646 30.300 -0.001 0.000 0.506 13 R HN 0.468 nan 8.270 nan 0.000 0.707 14 K N 0.921 121.320 120.400 -0.001 0.000 2.066 14 K HA -0.195 4.125 4.320 0.001 0.000 0.221 14 K C 2.141 178.740 176.600 -0.002 0.000 1.056 14 K CA 2.227 58.514 56.287 -0.001 0.000 0.950 14 K CB -0.909 31.590 32.500 -0.002 0.000 0.726 14 K HN 0.519 nan 8.250 nan 0.000 0.456 15 L N 0.729 121.951 121.223 -0.002 0.000 2.103 15 L HA -0.256 4.085 4.340 0.001 0.000 0.215 15 L C 2.468 179.337 176.870 -0.002 0.000 1.080 15 L CA 1.039 55.878 54.840 -0.002 0.000 0.764 15 L CB -0.251 41.807 42.059 -0.002 0.000 0.890 15 L HN -0.006 nan 8.230 nan 0.000 0.435 16 V N -0.553 119.360 119.914 -0.002 0.000 2.343 16 V HA -0.248 3.873 4.120 0.001 0.000 0.247 16 V C 2.428 178.521 176.094 -0.001 0.000 1.051 16 V CA 1.717 64.016 62.300 -0.001 0.000 1.036 16 V CB -0.354 31.468 31.823 -0.001 0.000 0.654 16 V HN 0.474 nan 8.190 nan 0.000 0.451 17 E N -0.709 119.490 120.200 -0.001 0.000 2.153 17 E HA -0.200 4.150 4.350 0.001 0.000 0.194 17 E C 2.214 178.813 176.600 -0.002 0.000 0.988 17 E CA 0.840 57.239 56.400 -0.001 0.000 0.811 17 E CB -0.330 29.369 29.700 -0.001 0.000 0.746 17 E HN 0.484 nan 8.360 nan 0.000 0.466 18 Q N 0.483 120.282 119.800 -0.002 0.000 1.990 18 Q HA -0.008 4.333 4.340 0.001 0.000 0.200 18 Q C 2.509 178.508 176.000 -0.002 0.000 0.980 18 Q CA 0.930 56.732 55.803 -0.002 0.000 0.832 18 Q CB -0.425 28.311 28.738 -0.002 0.000 0.897 18 Q HN 0.311 nan 8.270 nan 0.000 0.427 19 L N 0.562 121.783 121.223 -0.002 0.000 2.056 19 L HA -0.153 4.188 4.340 0.001 0.000 0.207 19 L C 2.608 179.477 176.870 -0.002 0.000 1.078 19 L CA 1.214 56.052 54.840 -0.002 0.000 0.749 19 L CB -0.448 41.610 42.059 -0.002 0.000 0.901 19 L HN 0.209 nan 8.230 nan 0.000 0.433 20 K N 0.853 121.252 120.400 -0.002 0.000 2.057 20 K HA -0.235 4.086 4.320 0.001 0.000 0.206 20 K C 2.286 178.885 176.600 -0.002 0.000 1.050 20 K CA 1.926 58.212 56.287 -0.002 0.000 0.935 20 K CB -0.077 32.423 32.500 -0.001 0.000 0.715 20 K HN 0.255 nan 8.250 nan 0.000 0.439 21 M N 0.352 119.951 119.600 -0.002 0.000 2.156 21 M HA -0.091 4.389 4.480 0.001 0.000 0.264 21 M C 1.450 177.749 176.300 -0.002 0.000 1.067 21 M CA 1.648 56.947 55.300 -0.002 0.000 1.131 21 M CB -0.083 32.516 32.600 -0.002 0.000 1.368 21 M HN 0.049 nan 8.290 nan 0.000 0.416 22 E N 0.975 121.174 120.200 -0.002 0.000 2.110 22 E HA -0.140 4.211 4.350 0.001 0.000 0.193 22 E C 2.210 178.808 176.600 -0.003 0.000 0.988 22 E CA 1.294 57.692 56.400 -0.003 0.000 0.804 22 E CB -0.308 29.390 29.700 -0.003 0.000 0.745 22 E HN 0.735 nan 8.360 nan 0.000 0.458 23 A N 1.593 124.412 122.820 -0.002 0.000 1.933 23 A HA -0.251 4.070 4.320 0.001 0.000 0.218 23 A C 1.931 179.514 177.584 -0.002 0.000 1.175 23 A CA 1.628 53.664 52.037 -0.002 0.000 0.628 23 A CB -0.785 18.213 19.000 -0.002 0.000 0.814 23 A HN 0.292 nan 8.150 nan 0.000 0.444 24 N N 0.315 119.015 118.700 -0.002 0.000 2.166 24 N HA -0.167 4.574 4.740 0.001 0.000 0.186 24 N C 1.913 177.422 175.510 -0.001 0.000 1.019 24 N CA 1.579 54.629 53.050 -0.001 0.000 0.856 24 N CB -0.222 38.264 38.487 -0.001 0.000 0.993 24 N HN 0.542 nan 8.380 nan 0.000 0.426 25 I N -0.537 120.033 120.570 -0.001 0.000 2.264 25 I HA -0.121 4.050 4.170 0.001 0.000 0.248 25 I C -0.158 175.959 176.117 -0.000 0.000 1.111 25 I CA 1.565 62.864 61.300 -0.001 0.000 1.382 25 I CB -1.568 36.431 38.000 -0.002 0.000 1.060 25 I HN 0.310 nan 8.210 nan 0.000 0.418 26 D N -0.870 119.530 120.400 -0.001 0.000 3.087 26 D HA 0.133 4.774 4.640 0.001 0.000 0.308 26 D C -0.627 175.673 176.300 -0.000 0.000 1.218 26 D CA -0.671 53.328 54.000 -0.000 0.000 0.696 26 D CB 0.329 41.129 40.800 0.001 0.000 1.295 26 D HN 0.209 nan 8.370 nan 0.000 0.467 27 R N -0.803 119.697 120.500 0.000 0.000 2.643 27 R HA 0.700 5.040 4.340 0.001 0.000 0.269 27 R C -1.211 175.090 176.300 0.001 0.000 1.037 27 R CA -0.671 55.429 56.100 0.000 0.000 0.894 27 R CB 1.146 31.446 30.300 0.000 0.000 1.238 27 R HN 0.513 nan 8.270 nan 0.000 0.459 28 I N 2.019 122.590 120.570 0.001 0.000 2.465 28 I HA 0.294 4.465 4.170 0.001 0.000 0.291 28 I C 0.105 176.224 176.117 0.003 0.000 1.014 28 I CA -0.907 60.395 61.300 0.003 0.000 1.093 28 I CB 1.222 39.225 38.000 0.004 0.000 1.267 28 I HN 0.065 nan 8.210 nan 0.000 0.431 29 K N 4.331 124.733 120.400 0.004 0.000 2.484 29 K HA 0.086 4.407 4.320 0.001 0.000 0.280 29 K C 1.233 177.835 176.600 0.004 0.000 1.013 29 K CA 0.028 56.317 56.287 0.003 0.000 1.029 29 K CB 0.696 33.199 32.500 0.004 0.000 0.902 29 K HN 0.427 nan 8.250 nan 0.000 0.481 30 V N 2.261 122.177 119.914 0.003 0.000 2.546 30 V HA -0.315 3.806 4.120 0.001 0.000 0.254 30 V C 2.287 178.385 176.094 0.006 0.000 1.076 30 V CA 2.334 64.636 62.300 0.003 0.000 1.087 30 V CB -0.856 30.968 31.823 0.002 0.000 0.674 30 V HN 0.856 nan 8.190 nan 0.000 0.470 31 S N -0.453 115.250 115.700 0.006 0.000 2.402 31 S HA -0.306 4.165 4.470 0.001 0.000 0.233 31 S C 1.944 176.550 174.600 0.010 0.000 1.030 31 S CA 1.816 60.021 58.200 0.008 0.000 1.003 31 S CB -0.307 62.898 63.200 0.007 0.000 0.813 31 S HN 0.657 nan 8.310 nan 0.000 0.477 32 K N 1.216 121.621 120.400 0.009 0.000 2.078 32 K HA 0.248 4.569 4.320 0.001 0.000 0.203 32 K C 2.566 179.173 176.600 0.013 0.000 1.043 32 K CA 0.781 57.075 56.287 0.012 0.000 0.960 32 K CB -0.516 31.990 32.500 0.010 0.000 0.761 32 K HN 0.381 nan 8.250 nan 0.000 0.448 33 A N 1.533 124.358 122.820 0.008 0.000 1.917 33 A HA -0.211 4.110 4.320 0.001 0.000 0.219 33 A C 2.299 179.888 177.584 0.008 0.000 1.182 33 A CA 2.274 54.314 52.037 0.005 0.000 0.633 33 A CB -0.752 18.247 19.000 -0.000 0.000 0.819 33 A HN 0.440 nan 8.150 nan 0.000 0.448 34 A N -0.404 122.421 122.820 0.009 0.000 1.902 34 A HA 0.178 4.499 4.320 0.001 0.000 0.217 34 A C 2.508 180.106 177.584 0.023 0.000 1.181 34 A CA 2.070 54.115 52.037 0.012 0.000 0.623 34 A CB -0.996 18.010 19.000 0.010 0.000 0.818 34 A HN 1.127 nan 8.150 nan 0.000 0.443 35 A N -0.488 122.347 122.820 0.025 0.000 1.933 35 A HA -0.206 4.115 4.320 0.001 0.000 0.218 35 A C 1.928 179.541 177.584 0.049 0.000 1.175 35 A CA 1.794 53.850 52.037 0.032 0.000 0.628 35 A CB -0.538 18.478 19.000 0.026 0.000 0.814 35 A HN 0.518 nan 8.150 nan 0.000 0.444 36 D N -0.166 120.264 120.400 0.050 0.000 2.144 36 D HA -0.070 4.571 4.640 0.001 0.000 0.200 36 D C 2.001 178.364 176.300 0.105 0.000 0.978 36 D CA 1.012 55.059 54.000 0.077 0.000 0.833 36 D CB -0.037 40.800 40.800 0.062 0.000 0.961 36 D HN 0.464 nan 8.370 nan 0.000 0.470 37 L N 0.563 121.823 121.223 0.062 0.000 2.046 37 L HA -0.127 4.214 4.340 0.001 0.000 0.208 37 L C 2.710 179.634 176.870 0.091 0.000 1.077 37 L CA 0.818 55.692 54.840 0.057 0.000 0.747 37 L CB -0.478 41.585 42.059 0.008 0.000 0.896 37 L HN 0.071 nan 8.230 nan 0.000 0.432 38 M N 0.114 119.756 119.600 0.070 0.000 2.319 38 M HA -0.034 4.447 4.480 0.001 0.000 0.265 38 M C 1.297 177.648 176.300 0.085 0.000 1.068 38 M CA 1.678 57.018 55.300 0.066 0.000 1.118 38 M CB 0.089 32.715 32.600 0.043 0.000 1.395 38 M HN 0.162 nan 8.290 nan 0.000 0.435 39 A N -0.899 121.979 122.820 0.098 0.000 2.793 39 A HA 0.173 4.493 4.320 0.001 0.000 0.301 39 A C 0.641 178.311 177.584 0.142 0.000 1.172 39 A CA -0.676 51.415 52.037 0.090 0.000 0.973 39 A CB -0.558 18.474 19.000 0.054 0.000 1.164 39 A HN 0.688 nan 8.150 nan 0.000 0.542 40 Y N 0.342 120.684 120.300 0.070 0.000 2.266 40 Y HA 0.053 4.604 4.550 0.001 0.000 0.294 40 Y C 1.336 177.343 175.900 0.179 0.000 1.127 40 Y CA 0.252 58.428 58.100 0.127 0.000 1.140 40 Y CB -0.252 38.246 38.460 0.063 0.000 1.071 40 Y HN 0.415 nan 8.280 nan 0.000 0.525 41 C N 3.386 122.932 119.300 0.411 0.000 2.519 41 C HA 0.089 4.550 4.460 0.001 0.000 0.402 41 C C 0.798 175.868 174.990 0.133 0.000 1.475 41 C CA 0.008 59.142 59.018 0.193 0.000 1.504 41 C CB -1.090 26.753 27.740 0.171 0.000 2.454 41 C HN 0.648 nan 8.230 nan 0.000 0.615 42 E N 1.004 121.241 120.200 0.061 0.000 2.639 42 E HA 0.125 4.476 4.350 0.001 0.000 0.225 42 E C 1.878 178.459 176.600 -0.032 0.000 0.921 42 E CA 0.396 56.809 56.400 0.023 0.000 1.184 42 E CB 0.464 30.174 29.700 0.016 0.000 1.160 42 E HN 0.861 nan 8.360 nan 0.000 0.547 43 A N 0.399 123.166 122.820 -0.088 0.000 2.016 43 A HA -0.083 4.237 4.320 0.001 0.000 0.217 43 A C 1.210 178.593 177.584 -0.335 0.000 1.162 43 A CA 1.058 52.962 52.037 -0.221 0.000 0.662 43 A CB -0.435 18.384 19.000 -0.303 0.000 0.812 43 A HN 0.153 nan 8.150 nan 0.000 0.450 44 H N -1.433 117.527 119.070 -0.182 0.000 2.505 44 H HA 0.485 5.042 4.556 0.001 0.000 0.289 44 H C 1.641 176.930 175.328 -0.066 0.000 1.052 44 H CA 0.437 56.383 56.048 -0.169 0.000 1.156 44 H CB 0.428 29.997 29.762 -0.322 0.000 1.507 44 H HN 0.469 nan 8.280 nan 0.000 0.548 45 A N 0.273 123.110 122.820 0.030 0.000 2.178 45 A HA 0.009 4.330 4.320 0.001 0.000 0.211 45 A C 1.781 179.379 177.584 0.024 0.000 1.157 45 A CA 0.609 52.670 52.037 0.041 0.000 0.780 45 A CB 0.066 19.085 19.000 0.031 0.000 0.828 45 A HN 0.071 nan 8.150 nan 0.000 0.476 46 K N 0.751 121.152 120.400 0.002 0.000 2.437 46 K HA 0.097 4.418 4.320 0.001 0.000 0.198 46 K C 0.562 177.167 176.600 0.008 0.000 1.024 46 K CA 0.512 56.798 56.287 -0.001 0.000 1.148 46 K CB 0.086 32.575 32.500 -0.019 0.000 0.860 46 K HN 0.608 nan 8.250 nan 0.000 0.515 47 E N -1.031 119.184 120.200 0.025 0.000 2.630 47 E HA 0.055 4.406 4.350 0.001 0.000 0.218 47 E C -0.611 176.018 176.600 0.049 0.000 0.977 47 E CA -0.148 56.274 56.400 0.037 0.000 1.038 47 E CB 0.559 30.290 29.700 0.051 0.000 1.051 47 E HN 0.056 nan 8.360 nan 0.000 0.487 48 D N 2.269 122.697 120.400 0.048 0.000 2.347 48 D HA 0.130 4.771 4.640 0.001 0.000 0.235 48 D C -1.721 174.603 176.300 0.041 0.000 1.149 48 D CA -2.417 51.613 54.000 0.050 0.000 0.850 48 D CB 1.797 42.628 40.800 0.052 0.000 1.061 48 D HN -0.160 nan 8.370 nan 0.000 0.487 49 P HA -0.052 nan 4.420 nan 0.000 0.217 49 P C 1.741 179.064 177.300 0.039 0.000 1.150 49 P CA 0.640 63.766 63.100 0.043 0.000 0.832 49 P CB 0.480 32.212 31.700 0.054 0.000 0.787 50 L N -1.417 119.828 121.223 0.037 0.000 2.027 50 L HA -0.115 4.226 4.340 0.001 0.000 0.206 50 L C 2.490 179.376 176.870 0.025 0.000 1.074 50 L CA 1.342 56.199 54.840 0.029 0.000 0.745 50 L CB -1.082 40.992 42.059 0.024 0.000 0.898 50 L HN 0.020 nan 8.230 nan 0.000 0.433 51 L N -0.716 120.524 121.223 0.029 0.000 2.056 51 L HA -0.086 4.255 4.340 0.001 0.000 0.207 51 L C 0.829 177.713 176.870 0.023 0.000 1.078 51 L CA 1.054 55.910 54.840 0.027 0.000 0.749 51 L CB 0.091 42.170 42.059 0.033 0.000 0.901 51 L HN 0.222 nan 8.230 nan 0.000 0.433 52 T N 0.116 114.684 114.554 0.024 0.000 2.829 52 T HA 0.375 4.726 4.350 0.001 0.000 0.280 52 T C -2.444 172.269 174.700 0.022 0.000 0.999 52 T CA -1.293 60.819 62.100 0.020 0.000 0.983 52 T CB 1.983 70.862 68.868 0.018 0.000 0.968 52 T HN -0.145 nan 8.240 nan 0.000 0.446 53 P HA 0.143 nan 4.420 nan 0.000 0.267 53 P C -0.476 176.837 177.300 0.022 0.000 1.205 53 P CA -0.278 62.835 63.100 0.021 0.000 0.765 53 P CB 0.375 32.085 31.700 0.017 0.000 0.828 54 V N 6.420 126.351 119.914 0.028 0.000 3.051 54 V HA 0.128 4.249 4.120 0.001 0.000 0.306 54 V C -1.725 174.383 176.094 0.023 0.000 1.083 54 V CA -1.232 61.086 62.300 0.029 0.000 1.104 54 V CB -0.318 31.530 31.823 0.042 0.000 1.027 54 V HN 0.570 nan 8.190 nan 0.000 0.483 55 P HA 0.131 nan 4.420 nan 0.000 0.265 55 P C 0.494 177.803 177.300 0.015 0.000 1.193 55 P CA 0.234 63.342 63.100 0.012 0.000 0.765 55 P CB 0.624 32.328 31.700 0.007 0.000 0.823 56 A N 3.019 125.847 122.820 0.013 0.000 1.892 56 A HA -0.119 4.202 4.320 0.001 0.000 0.218 56 A C 1.097 178.689 177.584 0.013 0.000 1.188 56 A CA 1.934 53.980 52.037 0.016 0.000 0.631 56 A CB -1.085 17.923 19.000 0.012 0.000 0.822 56 A HN 0.639 nan 8.150 nan 0.000 0.447 57 S N -1.438 114.266 115.700 0.006 0.000 2.525 57 S HA 0.451 4.922 4.470 0.001 0.000 0.290 57 S C 0.440 175.037 174.600 -0.004 0.000 1.152 57 S CA 0.137 58.337 58.200 -0.000 0.000 1.072 57 S CB 1.952 65.151 63.200 -0.003 0.000 1.027 57 S HN 0.474 nan 8.310 nan 0.000 0.500 58 E N 2.902 123.093 120.200 -0.014 0.000 2.047 58 E HA -0.090 4.261 4.350 0.001 0.000 0.191 58 E C -0.097 176.490 176.600 -0.021 0.000 0.987 58 E CA 0.949 57.334 56.400 -0.025 0.000 0.799 58 E CB 0.067 29.739 29.700 -0.047 0.000 0.752 58 E HN 0.830 nan 8.360 nan 0.000 0.449 59 N N -0.955 117.737 118.700 -0.013 0.000 2.572 59 N HA 0.175 4.916 4.740 0.001 0.000 0.287 59 N C -2.658 172.859 175.510 0.012 0.000 1.136 59 N CA -1.028 52.016 53.050 -0.011 0.000 0.900 59 N CB 2.282 40.773 38.487 0.006 0.000 1.484 59 N HN -0.098 nan 8.380 nan 0.000 0.526 60 P HA 0.295 nan 4.420 nan 0.000 0.259 60 P C -0.450 176.622 177.300 -0.379 0.000 1.530 60 P CA 0.190 63.139 63.100 -0.253 0.000 1.022 60 P CB 0.115 31.587 31.700 -0.379 0.000 1.514 61 F N -0.915 119.037 119.950 0.003 0.000 2.706 61 F HA 0.286 4.813 4.527 0.001 0.000 0.313 61 F C 1.309 177.111 175.800 0.003 0.000 1.096 61 F CA -0.217 57.784 58.000 0.003 0.000 1.219 61 F CB 0.453 39.455 39.000 0.003 0.000 1.051 61 F HN -0.252 nan 8.300 nan 0.000 0.568 62 R N 0.000 120.576 120.500 0.127 0.000 0.000 62 R HA 0.000 4.341 4.340 0.001 0.000 0.000 62 R CA 0.000 56.148 56.100 0.080 0.000 0.000 62 R CB 0.000 30.338 30.300 0.063 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000