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 3kir_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVKI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.092 176.094 -0.004 0.000 1.182 5 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 5 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 6 R N 0.899 121.397 120.500 -0.003 0.000 2.555 6 R HA 0.473 4.813 4.340 -0.000 0.000 0.272 6 R C 0.298 176.597 176.300 -0.002 0.000 1.089 6 R CA 0.810 56.909 56.100 -0.003 0.000 1.126 6 R CB -0.047 30.252 30.300 -0.003 0.000 1.250 6 R HN 0.540 nan 8.270 nan 0.000 0.551 7 I N -1.655 118.914 120.570 -0.002 0.000 4.967 7 I HA 0.120 4.290 4.170 -0.000 0.000 0.361 7 I C 0.113 176.229 176.117 -0.002 0.000 1.230 7 I CA 0.207 61.506 61.300 -0.002 0.000 1.420 7 I CB 0.722 38.722 38.000 -0.001 0.000 1.716 7 I HN -0.179 nan 8.210 nan 0.000 0.578 8 K N 2.198 122.596 120.400 -0.003 0.000 2.832 8 K HA 0.308 4.628 4.320 -0.000 0.000 0.211 8 K C -0.027 176.571 176.600 -0.004 0.000 1.112 8 K CA -0.487 55.798 56.287 -0.003 0.000 1.108 8 K CB -0.277 32.221 32.500 -0.004 0.000 0.899 8 K HN 0.191 nan 8.250 nan 0.000 0.464 9 L N 1.747 122.968 121.223 -0.003 0.000 2.640 9 L HA 0.003 4.343 4.340 -0.000 0.000 0.300 9 L C -0.439 176.428 176.870 -0.005 0.000 1.259 9 L CA 0.872 55.710 54.840 -0.004 0.000 0.879 9 L CB -0.768 41.290 42.059 -0.002 0.000 1.125 9 L HN 0.405 nan 8.230 nan 0.000 0.507 10 L N 4.426 125.645 121.223 -0.007 0.000 2.312 10 L HA 0.679 5.019 4.340 -0.000 0.000 0.281 10 L C -0.060 176.807 176.870 -0.006 0.000 1.070 10 L CA -0.991 53.844 54.840 -0.009 0.000 0.805 10 L CB 1.381 43.432 42.059 -0.012 0.000 1.174 10 L HN 0.765 nan 8.230 nan 0.000 0.434 11 L N 0.477 121.697 121.223 -0.005 0.000 2.223 11 L HA 0.750 5.090 4.340 -0.000 0.000 0.243 11 L C -0.681 176.199 176.870 0.016 0.000 1.105 11 L CA -0.719 54.126 54.840 0.007 0.000 0.943 11 L CB 1.295 43.361 42.059 0.013 0.000 1.542 11 L HN 0.802 nan 8.230 nan 0.000 0.437 12 E N -0.794 119.439 120.200 0.055 0.000 2.410 12 E HA 0.649 4.999 4.350 -0.000 0.000 0.269 12 E C -1.568 175.106 176.600 0.122 0.000 0.937 12 E CA -0.643 55.824 56.400 0.112 0.000 0.793 12 E CB 2.337 32.168 29.700 0.219 0.000 1.314 12 E HN 0.586 nan 8.360 nan 0.000 0.447 13 C N 1.031 120.415 119.300 0.139 0.000 2.364 13 C HA 0.471 4.931 4.460 -0.000 0.000 0.324 13 C C -0.049 175.003 174.990 0.103 0.000 1.234 13 C CA -0.500 58.573 59.018 0.093 0.000 1.417 13 C CB 1.072 28.810 27.740 -0.002 0.000 2.101 13 C HN 0.567 nan 8.230 nan 0.000 0.466 14 T N 3.281 117.804 114.554 -0.051 0.000 2.770 14 T HA 0.214 4.564 4.350 -0.000 0.000 0.297 14 T C 0.006 174.501 174.700 -0.342 0.000 0.997 14 T CA -0.097 61.816 62.100 -0.311 0.000 0.949 14 T CB 0.111 68.697 68.868 -0.471 0.000 0.941 14 T HN 0.865 nan 8.240 nan 0.000 0.457 15 E N 4.246 124.102 120.200 -0.573 0.000 2.467 15 E HA 0.002 4.352 4.350 -0.000 0.000 0.264 15 E C 0.192 176.552 176.600 -0.400 0.000 1.020 15 E CA -0.316 55.538 56.400 -0.911 0.000 0.945 15 E CB 0.376 29.671 29.700 -0.674 0.000 0.942 15 E HN 0.660 nan 8.360 nan 0.000 0.449 16 C N 2.783 121.913 119.300 -0.283 0.000 2.921 16 C HA 0.022 4.482 4.460 -0.000 0.000 0.270 16 C C 0.438 175.348 174.990 -0.132 0.000 1.509 16 C CA 0.426 59.348 59.018 -0.159 0.000 2.019 16 C CB -0.521 27.161 27.740 -0.098 0.000 2.074 16 C HN 1.053 nan 8.230 nan 0.000 0.665 17 K N -0.331 120.018 120.400 -0.085 0.000 3.125 17 K HA -0.153 4.167 4.320 -0.000 0.000 0.268 17 K C 0.050 176.606 176.600 -0.074 0.000 1.078 17 K CA 0.779 57.028 56.287 -0.064 0.000 0.775 17 K CB -1.521 30.948 32.500 -0.052 0.000 1.253 17 K HN 0.699 nan 8.250 nan 0.000 0.486 18 R N -0.638 119.810 120.500 -0.087 0.000 3.280 18 R HA -0.236 4.104 4.340 -0.000 0.000 0.657 18 R C 0.284 176.510 176.300 -0.124 0.000 0.350 18 R CA 1.582 57.625 56.100 -0.095 0.000 2.009 18 R CB -0.052 30.218 30.300 -0.050 0.000 0.869 18 R HN 0.477 nan 8.270 nan 0.000 0.635 19 R N 0.506 120.917 120.500 -0.149 0.000 3.366 19 R HA -0.243 4.097 4.340 -0.000 0.000 0.641 19 R C -0.223 175.917 176.300 -0.267 0.000 0.241 19 R CA 1.605 57.604 56.100 -0.169 0.000 1.970 19 R CB -0.815 29.500 30.300 0.024 0.000 0.826 19 R HN 1.041 nan 8.270 nan 0.000 0.637 20 N N -2.318 116.349 118.700 -0.055 0.000 4.161 20 N HA -0.222 4.518 4.740 -0.000 0.000 0.323 20 N C -1.128 174.328 175.510 -0.090 0.000 2.153 20 N CA 1.448 54.542 53.050 0.073 0.000 3.017 20 N CB -0.475 38.038 38.487 0.043 0.000 0.293 20 N HN 0.434 nan 8.380 nan 0.000 0.790 21 Y N -0.341 120.014 120.300 0.092 0.000 2.876 21 Y HA 0.763 5.313 4.550 -0.000 0.000 0.317 21 Y C 0.889 176.844 175.900 0.092 0.000 1.369 21 Y CA 0.065 58.220 58.100 0.091 0.000 1.101 21 Y CB 0.655 39.143 38.460 0.047 0.000 1.346 21 Y HN 0.628 nan 8.280 nan 0.000 0.505 22 A N -0.824 122.135 122.820 0.232 0.000 1.757 22 A HA 0.422 4.742 4.320 -0.000 0.000 0.205 22 A C 0.165 177.755 177.584 0.011 0.000 1.791 22 A CA 0.618 52.689 52.037 0.057 0.000 1.282 22 A CB -0.566 18.365 19.000 -0.115 0.000 1.297 22 A HN 1.445 nan 8.150 nan 0.000 0.422 23 T N -0.772 113.800 114.554 0.031 0.000 0.609 23 T HA -0.035 4.315 4.350 -0.000 0.000 0.766 23 T C -0.696 173.978 174.700 -0.042 0.000 0.991 23 T CA 0.975 63.075 62.100 -0.000 0.000 4.041 23 T CB -1.191 67.673 68.868 -0.007 0.000 2.283 23 T HN 0.664 nan 8.240 nan 0.000 0.395 24 E N 1.858 122.036 120.200 -0.037 0.000 2.419 24 E HA 0.683 5.033 4.350 -0.000 0.000 0.222 24 E C -0.518 176.065 176.600 -0.028 0.000 0.826 24 E CA -0.993 55.379 56.400 -0.047 0.000 0.903 24 E CB 1.599 31.257 29.700 -0.070 0.000 1.838 24 E HN 0.810 nan 8.360 nan 0.000 0.403 25 K N 1.111 121.496 120.400 -0.026 0.000 2.482 25 K HA 0.326 4.646 4.320 -0.000 0.000 0.251 25 K C -0.379 176.212 176.600 -0.014 0.000 0.936 25 K CA -0.394 55.883 56.287 -0.017 0.000 0.791 25 K CB 1.775 34.266 32.500 -0.014 0.000 1.213 25 K HN 0.335 nan 8.250 nan 0.000 0.428 26 N N 1.518 120.213 118.700 -0.009 0.000 2.625 26 N HA 0.338 5.078 4.740 -0.000 0.000 0.276 26 N C -0.458 175.049 175.510 -0.005 0.000 1.326 26 N CA -0.048 52.998 53.050 -0.007 0.000 0.816 26 N CB 0.763 39.248 38.487 -0.004 0.000 1.213 26 N HN 0.533 nan 8.380 nan 0.000 0.393 27 K N 0.208 120.606 120.400 -0.003 0.000 3.366 27 K HA 0.050 4.370 4.320 -0.000 0.000 0.098 27 K C 0.403 177.002 176.600 -0.001 0.000 0.972 27 K CA 0.043 56.328 56.287 -0.002 0.000 0.920 27 K CB -0.771 31.728 32.500 -0.002 0.000 0.843 27 K HN 0.567 nan 8.250 nan 0.000 0.345 28 R N 0.157 120.656 120.500 -0.000 0.000 2.418 28 R HA -0.396 3.944 4.340 -0.000 0.000 0.161 28 R C 1.454 177.755 176.300 0.001 0.000 0.790 28 R CA 3.007 59.108 56.100 0.001 0.000 0.202 28 R CB -1.561 28.740 30.300 0.001 0.000 0.596 28 R HN 0.550 nan 8.270 nan 0.000 0.227 29 N N 0.258 118.959 118.700 0.001 0.000 2.216 29 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 29 N C 0.769 176.279 175.510 0.001 0.000 1.017 29 N CA 1.437 54.487 53.050 0.001 0.000 0.861 29 N CB -0.252 38.236 38.487 0.001 0.000 0.986 29 N HN 0.192 nan 8.380 nan 0.000 0.428 30 T N 1.216 115.770 114.554 0.000 0.000 2.724 30 T HA 0.082 4.432 4.350 -0.000 0.000 0.324 30 T C -2.440 172.260 174.700 0.001 0.000 1.071 30 T CA -1.128 60.973 62.100 0.001 0.000 1.061 30 T CB 0.136 69.004 68.868 0.000 0.000 0.990 30 T HN 0.058 nan 8.240 nan 0.000 0.543 31 P HA -0.031 nan 4.420 nan 0.000 0.170 31 P C -0.947 176.354 177.300 0.002 0.000 0.837 31 P CA 0.810 63.911 63.100 0.002 0.000 1.279 31 P CB -0.358 31.343 31.700 0.002 0.000 1.424 32 N N 2.250 120.952 118.700 0.002 0.000 2.537 32 N HA 0.087 4.827 4.740 -0.000 0.000 0.281 32 N C 0.268 175.780 175.510 0.003 0.000 1.097 32 N CA -0.545 52.507 53.050 0.003 0.000 0.964 32 N CB 2.134 40.622 38.487 0.002 0.000 1.588 32 N HN 0.136 nan 8.380 nan 0.000 0.511 33 K N 1.878 122.280 120.400 0.004 0.000 2.353 33 K HA 0.416 4.736 4.320 -0.000 0.000 0.206 33 K C -0.552 176.052 176.600 0.005 0.000 1.191 33 K CA 0.332 56.622 56.287 0.005 0.000 0.897 33 K CB 1.178 33.681 32.500 0.005 0.000 1.283 33 K HN 0.433 nan 8.250 nan 0.000 0.477 34 L N 2.299 123.526 121.223 0.006 0.000 2.795 34 L HA 0.195 4.535 4.340 -0.000 0.000 0.260 34 L C -1.617 175.258 176.870 0.008 0.000 0.935 34 L CA -0.699 54.145 54.840 0.008 0.000 0.985 34 L CB 1.999 44.063 42.059 0.008 0.000 1.433 34 L HN 0.128 nan 8.230 nan 0.000 0.447 35 E N 2.826 123.031 120.200 0.008 0.000 2.437 35 E HA 0.378 4.728 4.350 -0.000 0.000 0.263 35 E C -1.234 175.373 176.600 0.013 0.000 1.030 35 E CA 0.534 56.938 56.400 0.006 0.000 0.934 35 E CB 0.760 30.460 29.700 -0.001 0.000 0.943 35 E HN 0.359 nan 8.360 nan 0.000 0.444 36 L N 4.323 125.557 121.223 0.018 0.000 2.849 36 L HA 0.367 4.707 4.340 -0.000 0.000 0.256 36 L C -1.701 175.196 176.870 0.044 0.000 0.951 36 L CA -0.002 54.857 54.840 0.032 0.000 1.003 36 L CB 0.624 42.698 42.059 0.026 0.000 1.408 36 L HN 0.779 nan 8.230 nan 0.000 0.463 37 R N 2.800 123.342 120.500 0.070 0.000 2.664 37 R HA 0.439 4.779 4.340 -0.000 0.000 0.260 37 R C -1.257 175.144 176.300 0.169 0.000 1.062 37 R CA -1.142 55.014 56.100 0.093 0.000 0.902 37 R CB 1.305 31.651 30.300 0.077 0.000 1.258 37 R HN 0.358 nan 8.270 nan 0.000 0.465 38 K N 1.779 122.268 120.400 0.150 0.000 2.504 38 K HA -0.009 4.311 4.320 -0.000 0.000 0.278 38 K C -1.342 175.388 176.600 0.217 0.000 1.025 38 K CA 1.056 57.433 56.287 0.151 0.000 1.093 38 K CB 0.185 32.687 32.500 0.004 0.000 0.873 38 K HN 0.446 nan 8.250 nan 0.000 0.483 39 Y N 0.938 121.242 120.300 0.006 0.000 2.670 39 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 39 Y C -0.893 175.118 175.900 0.186 0.000 1.185 39 Y CA -1.062 56.972 58.100 -0.110 0.000 1.053 39 Y CB 1.450 39.537 38.460 -0.622 0.000 1.298 39 Y HN 0.612 nan 8.280 nan 0.000 0.459 40 C N 6.257 125.688 119.300 0.217 0.000 2.281 40 C HA 0.749 5.209 4.460 -0.000 0.000 0.325 40 C C -2.343 172.758 174.990 0.185 0.000 1.282 40 C CA -1.671 57.435 59.018 0.146 0.000 1.640 40 C CB -0.274 27.367 27.740 -0.164 0.000 2.288 40 C HN 0.553 nan 8.230 nan 0.000 0.507 41 P HA 0.212 nan 4.420 nan 0.000 0.287 41 P C 0.157 177.648 177.300 0.319 0.000 1.296 41 P CA -0.616 62.660 63.100 0.293 0.000 0.811 41 P CB 0.798 32.667 31.700 0.283 0.000 1.211 42 W N 0.048 121.390 121.300 0.069 0.000 3.204 42 W HA 0.205 4.865 4.660 -0.000 0.000 0.249 42 W C -0.710 175.822 176.519 0.022 0.000 1.322 42 W CA -0.455 56.913 57.345 0.038 0.000 1.593 42 W CB 0.290 29.775 29.460 0.043 0.000 1.122 42 W HN 0.073 nan 8.180 nan 0.000 0.710 43 C N 1.645 121.089 119.300 0.240 0.000 2.432 43 C HA 0.559 5.019 4.460 -0.000 0.000 0.334 43 C C 0.200 175.233 174.990 0.072 0.000 1.155 43 C CA -0.857 58.207 59.018 0.077 0.000 1.335 43 C CB 0.557 28.321 27.740 0.041 0.000 1.964 43 C HN 0.584 nan 8.230 nan 0.000 0.444 44 R N 1.563 122.085 120.500 0.037 0.000 4.148 44 R HA -0.126 4.214 4.340 -0.000 0.000 0.221 44 R C -0.241 176.073 176.300 0.023 0.000 0.241 44 R CA 0.634 56.749 56.100 0.025 0.000 0.816 44 R CB -0.718 29.597 30.300 0.026 0.000 1.081 44 R HN 0.712 nan 8.270 nan 0.000 0.520 45 K N 0.131 120.536 120.400 0.009 0.000 2.209 45 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 45 K C -0.524 176.057 176.600 -0.033 0.000 1.062 45 K CA -1.007 55.248 56.287 -0.053 0.000 1.003 45 K CB 0.270 32.758 32.500 -0.019 0.000 1.495 45 K HN 0.324 nan 8.250 nan 0.000 0.641 46 H N 0.519 119.628 119.070 0.064 0.000 2.815 46 H HA 0.087 4.643 4.556 -0.000 0.000 0.350 46 H C 0.093 175.483 175.328 0.104 0.000 1.080 46 H CA 0.660 56.755 56.048 0.079 0.000 1.433 46 H CB 1.341 31.123 29.762 0.033 0.000 1.432 46 H HN 0.462 nan 8.280 nan 0.000 0.592 47 T N 0.397 115.144 114.554 0.321 0.000 2.591 47 T HA 0.347 4.697 4.350 -0.000 0.000 0.274 47 T C 1.357 176.220 174.700 0.272 0.000 0.945 47 T CA 0.109 62.339 62.100 0.216 0.000 1.087 47 T CB 0.362 69.292 68.868 0.104 0.000 1.416 47 T HN 0.261 nan 8.240 nan 0.000 0.514 48 V N -0.662 119.345 119.914 0.155 0.000 2.261 48 V HA 0.361 4.481 4.120 -0.000 0.000 0.235 48 V C 0.245 176.512 176.094 0.289 0.000 1.044 48 V CA 1.381 63.776 62.300 0.159 0.000 1.007 48 V CB -1.854 29.999 31.823 0.051 0.000 0.647 48 V HN 1.145 nan 8.190 nan 0.000 0.462 49 H N 1.024 120.111 119.070 0.029 0.000 4.216 49 H HA 0.046 4.602 4.556 -0.000 0.000 0.326 49 H C -0.066 175.252 175.328 -0.016 0.000 0.805 49 H CA 0.610 56.658 56.048 0.000 0.000 0.942 49 H CB -0.544 29.230 29.762 0.020 0.000 1.248 49 H HN 0.972 nan 8.280 nan 0.000 0.338 50 R N 2.614 123.135 120.500 0.035 0.000 2.637 50 R HA 0.535 4.875 4.340 -0.000 0.000 0.291 50 R C -0.315 175.996 176.300 0.019 0.000 0.963 50 R CA -1.132 54.981 56.100 0.021 0.000 0.901 50 R CB 2.093 32.392 30.300 -0.001 0.000 1.160 50 R HN 0.554 nan 8.270 nan 0.000 0.457 51 E N 2.055 122.268 120.200 0.022 0.000 2.467 51 E HA 0.090 4.440 4.350 -0.000 0.000 0.264 51 E C -1.092 175.533 176.600 0.040 0.000 1.020 51 E CA 0.080 56.498 56.400 0.030 0.000 0.945 51 E CB 0.913 30.625 29.700 0.020 0.000 0.942 51 E HN 0.408 nan 8.360 nan 0.000 0.449 52 V N 3.080 123.038 119.914 0.072 0.000 3.285 52 V HA 0.210 4.330 4.120 -0.000 0.000 0.293 52 V C -0.395 175.769 176.094 0.116 0.000 1.563 52 V CA -0.059 62.296 62.300 0.092 0.000 1.058 52 V CB 1.720 33.607 31.823 0.108 0.000 1.142 52 V HN 1.073 nan 8.190 nan 0.000 0.470 53 K N 0.862 121.326 120.400 0.107 0.000 2.004 53 K HA -0.267 4.053 4.320 -0.000 0.000 0.116 53 K C 0.248 176.869 176.600 0.035 0.000 1.340 53 K CA 2.431 58.761 56.287 0.072 0.000 0.509 53 K CB -1.669 30.877 32.500 0.077 0.000 0.538 53 K HN 1.412 nan 8.250 nan 0.000 0.955 54 I N 0.000 120.574 120.570 0.006 0.000 0.000 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 54 I CA 0.000 61.297 61.300 -0.006 0.000 0.000 54 I CB 0.000 37.983 38.000 -0.028 0.000 0.000 54 I HN 0.000 nan 8.210 nan 0.000 0.000