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 3knk_1_6 DATA FIRST_RESID 8 DATA SEQUENCE KLLLECTECK RRNYATEKNK RNTPNKLELR KYCPWCRKHT VHREVK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.594 176.600 -0.009 0.000 0.988 8 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 8 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 9 L N 0.262 121.478 121.223 -0.011 0.000 3.951 9 L HA 0.295 4.635 4.340 -0.000 0.000 0.210 9 L C -2.161 174.701 176.870 -0.014 0.000 1.027 9 L CA -0.828 54.005 54.840 -0.012 0.000 1.028 9 L CB 0.353 42.406 42.059 -0.010 0.000 1.411 9 L HN 0.071 nan 8.230 nan 0.000 0.377 10 L N 1.818 123.032 121.223 -0.016 0.000 2.341 10 L HA 0.934 5.274 4.340 -0.000 0.000 0.267 10 L C -1.552 175.307 176.870 -0.018 0.000 1.009 10 L CA -0.888 53.940 54.840 -0.019 0.000 0.819 10 L CB 1.998 44.045 42.059 -0.021 0.000 1.323 10 L HN 0.664 nan 8.230 nan 0.000 0.425 11 L N 0.960 122.172 121.223 -0.018 0.000 2.892 11 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 11 L C -1.313 175.555 176.870 -0.004 0.000 1.058 11 L CA -0.185 54.648 54.840 -0.013 0.000 0.923 11 L CB 2.538 44.595 42.059 -0.003 0.000 1.518 11 L HN 1.046 nan 8.230 nan 0.000 0.402 12 E N 0.307 120.516 120.200 0.015 0.000 2.431 12 E HA 0.645 4.995 4.350 -0.000 0.000 0.268 12 E C -1.443 175.233 176.600 0.127 0.000 0.953 12 E CA -0.447 55.993 56.400 0.067 0.000 0.810 12 E CB 2.367 32.103 29.700 0.060 0.000 1.369 12 E HN 0.595 nan 8.360 nan 0.000 0.440 13 C N -0.157 119.277 119.300 0.223 0.000 2.698 13 C HA 0.761 5.221 4.460 -0.000 0.000 0.309 13 C C 0.018 175.204 174.990 0.326 0.000 1.186 13 C CA -0.819 58.353 59.018 0.257 0.000 1.474 13 C CB 1.136 29.032 27.740 0.260 0.000 2.020 13 C HN 0.781 nan 8.230 nan 0.000 0.474 14 T N -0.395 114.266 114.554 0.178 0.000 2.888 14 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 14 T C 0.534 175.042 174.700 -0.322 0.000 1.017 14 T CA -0.179 61.914 62.100 -0.012 0.000 1.022 14 T CB 1.196 70.082 68.868 0.031 0.000 1.013 14 T HN 0.871 nan 8.240 nan 0.000 0.465 15 E N 2.054 121.934 120.200 -0.534 0.000 2.445 15 E HA -0.006 4.344 4.350 -0.000 0.000 0.204 15 E C 0.363 176.799 176.600 -0.273 0.000 1.194 15 E CA -0.022 55.989 56.400 -0.647 0.000 0.950 15 E CB -1.361 28.106 29.700 -0.387 0.000 0.976 15 E HN 0.904 nan 8.360 nan 0.000 0.519 16 C N 0.797 119.995 119.300 -0.171 0.000 1.825 16 C HA -0.170 4.290 4.460 -0.000 0.000 0.181 16 C C 0.328 175.284 174.990 -0.057 0.000 1.083 16 C CA 0.135 59.110 59.018 -0.072 0.000 3.158 16 C CB -1.321 26.398 27.740 -0.035 0.000 1.852 16 C HN 0.556 nan 8.230 nan 0.000 0.204 17 K N 0.972 121.346 120.400 -0.044 0.000 3.150 17 K HA -0.109 4.211 4.320 -0.000 0.000 0.244 17 K C 0.462 177.038 176.600 -0.039 0.000 1.288 17 K CA 1.465 57.734 56.287 -0.031 0.000 0.736 17 K CB -1.046 31.441 32.500 -0.023 0.000 1.881 17 K HN 1.256 nan 8.250 nan 0.000 0.552 18 R N -2.117 118.352 120.500 -0.051 0.000 3.666 18 R HA 0.297 4.637 4.340 -0.000 0.000 0.262 18 R C 0.785 177.039 176.300 -0.077 0.000 0.919 18 R CA -0.624 55.442 56.100 -0.057 0.000 0.762 18 R CB 0.053 30.314 30.300 -0.064 0.000 1.754 18 R HN -0.040 nan 8.270 nan 0.000 0.423 19 R N 2.003 122.437 120.500 -0.110 0.000 2.023 19 R HA 0.108 4.448 4.340 -0.000 0.000 0.217 19 R C 0.688 176.731 176.300 -0.429 0.000 1.255 19 R CA 0.845 56.833 56.100 -0.187 0.000 0.981 19 R CB -1.837 28.362 30.300 -0.167 0.000 0.853 19 R HN 0.747 nan 8.270 nan 0.000 0.463 20 N N 0.296 118.697 118.700 -0.498 0.000 1.860 20 N HA -0.261 4.479 4.740 -0.000 0.000 0.324 20 N C -1.159 173.956 175.510 -0.659 0.000 1.177 20 N CA 1.496 54.189 53.050 -0.595 0.000 0.850 20 N CB 0.124 38.512 38.487 -0.164 0.000 1.000 20 N HN 0.345 nan 8.380 nan 0.000 0.507 21 Y N -1.619 118.778 120.300 0.163 0.000 2.625 21 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 21 Y C 0.517 176.559 175.900 0.237 0.000 1.123 21 Y CA -0.510 57.694 58.100 0.173 0.000 1.046 21 Y CB 1.360 39.879 38.460 0.098 0.000 1.299 21 Y HN 0.511 nan 8.280 nan 0.000 0.464 22 A N -0.069 122.953 122.820 0.336 0.000 2.026 22 A HA 0.370 4.690 4.320 -0.000 0.000 0.201 22 A C 0.714 178.339 177.584 0.068 0.000 1.318 22 A CA 0.869 53.014 52.037 0.181 0.000 0.857 22 A CB -0.295 18.589 19.000 -0.193 0.000 0.939 22 A HN 1.484 nan 8.150 nan 0.000 0.476 23 T N -0.970 113.629 114.554 0.074 0.000 4.274 23 T HA -0.080 4.270 4.350 -0.000 0.000 0.351 23 T C -0.509 174.175 174.700 -0.027 0.000 0.755 23 T CA 0.597 62.712 62.100 0.025 0.000 2.004 23 T CB -2.268 66.616 68.868 0.026 0.000 1.858 23 T HN 0.390 nan 8.240 nan 0.000 0.939 24 E N 0.979 121.161 120.200 -0.031 0.000 2.849 24 E HA 0.626 4.976 4.350 -0.000 0.000 0.257 24 E C 0.425 177.003 176.600 -0.036 0.000 1.306 24 E CA -0.935 55.435 56.400 -0.051 0.000 1.058 24 E CB 0.633 30.299 29.700 -0.057 0.000 1.249 24 E HN 0.613 nan 8.360 nan 0.000 0.638 25 K N 1.619 121.997 120.400 -0.037 0.000 2.803 25 K HA 0.218 4.538 4.320 -0.000 0.000 0.229 25 K C -0.613 175.973 176.600 -0.024 0.000 1.084 25 K CA -0.375 55.895 56.287 -0.029 0.000 1.063 25 K CB 0.354 32.836 32.500 -0.030 0.000 1.254 25 K HN 0.283 nan 8.250 nan 0.000 0.551 26 N N 1.379 120.069 118.700 -0.018 0.000 2.255 26 N HA 0.190 4.930 4.740 -0.000 0.000 0.253 26 N C -0.463 175.039 175.510 -0.013 0.000 1.313 26 N CA 0.263 53.305 53.050 -0.014 0.000 0.912 26 N CB 0.508 38.990 38.487 -0.008 0.000 1.145 26 N HN 0.338 nan 8.380 nan 0.000 0.511 27 K N 1.503 121.897 120.400 -0.010 0.000 3.050 27 K HA 0.198 4.518 4.320 -0.000 0.000 0.185 27 K C 0.619 177.216 176.600 -0.006 0.000 1.147 27 K CA -0.207 56.074 56.287 -0.009 0.000 0.916 27 K CB 0.737 33.231 32.500 -0.010 0.000 1.119 27 K HN 0.449 nan 8.250 nan 0.000 0.605 28 R N 0.980 121.477 120.500 -0.005 0.000 2.270 28 R HA -0.332 4.008 4.340 -0.000 0.000 0.260 28 R C 1.692 177.991 176.300 -0.003 0.000 1.127 28 R CA 2.586 58.684 56.100 -0.003 0.000 0.969 28 R CB -0.480 29.818 30.300 -0.003 0.000 0.918 28 R HN 0.585 nan 8.270 nan 0.000 0.455 29 N N 0.902 119.599 118.700 -0.004 0.000 2.013 29 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 29 N C 0.989 176.498 175.510 -0.003 0.000 1.084 29 N CA 2.028 55.076 53.050 -0.003 0.000 0.904 29 N CB -1.567 36.917 38.487 -0.004 0.000 1.065 29 N HN 0.263 nan 8.380 nan 0.000 0.492 30 T N -1.445 113.107 114.554 -0.004 0.000 2.619 30 T HA 0.161 4.511 4.350 -0.000 0.000 0.330 30 T C -2.386 172.312 174.700 -0.003 0.000 1.037 30 T CA -1.101 60.997 62.100 -0.003 0.000 1.005 30 T CB -0.980 67.885 68.868 -0.004 0.000 1.084 30 T HN 0.138 nan 8.240 nan 0.000 0.521 31 P HA -0.036 nan 4.420 nan 0.000 0.228 31 P C -0.530 176.769 177.300 -0.002 0.000 1.031 31 P CA 1.012 64.111 63.100 -0.002 0.000 0.917 31 P CB -0.494 31.205 31.700 -0.002 0.000 0.847 32 N N 2.023 120.723 118.700 -0.000 0.000 2.732 32 N HA 0.509 5.249 4.740 -0.000 0.000 0.259 32 N C -1.618 173.894 175.510 0.003 0.000 1.402 32 N CA -0.839 52.212 53.050 0.001 0.000 0.829 32 N CB 0.881 39.368 38.487 -0.001 0.000 1.495 32 N HN -0.135 nan 8.380 nan 0.000 0.511 33 K N 1.827 122.230 120.400 0.005 0.000 3.589 33 K HA -0.068 4.252 4.320 -0.000 0.000 0.935 33 K C -1.068 175.539 176.600 0.011 0.000 1.738 33 K CA 0.069 56.360 56.287 0.008 0.000 1.352 33 K CB -1.066 31.437 32.500 0.006 0.000 3.261 33 K HN 0.813 nan 8.250 nan 0.000 0.120 34 L N 0.525 121.756 121.223 0.014 0.000 3.598 34 L HA -0.217 4.123 4.340 -0.000 0.000 0.422 34 L C 0.341 177.223 176.870 0.020 0.000 1.262 34 L CA 0.869 55.720 54.840 0.018 0.000 0.889 34 L CB -0.566 41.503 42.059 0.016 0.000 1.857 34 L HN 0.670 nan 8.230 nan 0.000 0.858 35 E N 2.119 122.331 120.200 0.020 0.000 1.881 35 E HA 0.365 4.715 4.350 -0.000 0.000 0.264 35 E C -0.460 176.160 176.600 0.032 0.000 1.243 35 E CA -0.075 56.337 56.400 0.019 0.000 0.965 35 E CB 0.074 29.782 29.700 0.013 0.000 1.055 35 E HN 0.384 nan 8.360 nan 0.000 0.412 36 L N 2.762 124.006 121.223 0.035 0.000 2.333 36 L HA 0.779 5.119 4.340 -0.000 0.000 0.280 36 L C -0.303 176.597 176.870 0.050 0.000 1.004 36 L CA -1.054 53.818 54.840 0.054 0.000 0.820 36 L CB 1.804 43.894 42.059 0.052 0.000 1.247 36 L HN 0.047 nan 8.230 nan 0.000 0.416 37 R N 1.394 121.934 120.500 0.066 0.000 2.725 37 R HA 0.509 4.849 4.340 -0.000 0.000 0.277 37 R C -1.051 175.301 176.300 0.087 0.000 0.987 37 R CA -0.864 55.265 56.100 0.049 0.000 0.901 37 R CB 2.050 32.348 30.300 -0.003 0.000 1.207 37 R HN 0.672 nan 8.270 nan 0.000 0.463 38 K N 1.879 122.331 120.400 0.087 0.000 2.218 38 K HA 0.377 4.697 4.320 -0.000 0.000 0.276 38 K C -1.189 175.503 176.600 0.154 0.000 1.022 38 K CA -0.169 56.198 56.287 0.135 0.000 0.946 38 K CB 0.660 33.229 32.500 0.116 0.000 1.000 38 K HN 0.565 nan 8.250 nan 0.000 0.468 39 Y N 1.574 121.837 120.300 -0.061 0.000 2.925 39 Y HA 0.308 4.858 4.550 -0.000 0.000 0.349 39 Y C -1.914 173.887 175.900 -0.165 0.000 1.342 39 Y CA -1.432 56.531 58.100 -0.227 0.000 1.093 39 Y CB 0.726 38.893 38.460 -0.487 0.000 1.571 39 Y HN 0.747 nan 8.280 nan 0.000 0.438 40 C N 5.491 124.140 119.300 -1.085 0.000 2.455 40 C HA 0.978 5.438 4.460 -0.000 0.000 0.320 40 C C -3.111 171.494 174.990 -0.642 0.000 1.226 40 C CA -1.538 57.033 59.018 -0.744 0.000 1.569 40 C CB 1.476 28.663 27.740 -0.921 0.000 2.200 40 C HN 0.623 nan 8.230 nan 0.000 0.491 41 P HA 0.300 nan 4.420 nan 0.000 0.314 41 P C 0.102 177.436 177.300 0.056 0.000 1.401 41 P CA -0.645 62.404 63.100 -0.084 0.000 1.175 41 P CB 1.480 33.202 31.700 0.036 0.000 1.676 42 W N 0.576 121.828 121.300 -0.081 0.000 2.387 42 W HA -0.123 4.537 4.660 -0.000 0.000 0.272 42 W C 1.393 177.884 176.519 -0.046 0.000 1.224 42 W CA 0.064 57.374 57.345 -0.058 0.000 1.210 42 W CB 0.100 29.531 29.460 -0.049 0.000 1.125 42 W HN 0.282 nan 8.180 nan 0.000 0.572 43 C N 4.216 123.628 119.300 0.186 0.000 3.575 43 C HA 0.139 4.599 4.460 -0.000 0.000 0.508 43 C C 0.562 175.597 174.990 0.076 0.000 1.031 43 C CA -0.217 58.849 59.018 0.080 0.000 1.060 43 C CB -2.517 25.237 27.740 0.023 0.000 1.421 43 C HN 0.186 nan 8.230 nan 0.000 0.612 44 R N 2.080 122.636 120.500 0.093 0.000 1.113 44 R HA -0.099 4.241 4.340 -0.000 0.000 0.421 44 R C -0.290 176.077 176.300 0.111 0.000 1.359 44 R CA 0.583 56.732 56.100 0.082 0.000 1.299 44 R CB -0.244 30.082 30.300 0.042 0.000 3.643 44 R HN 0.695 nan 8.270 nan 0.000 0.496 45 K N 4.220 124.695 120.400 0.126 0.000 2.561 45 K HA -0.066 4.254 4.320 -0.000 0.000 0.280 45 K C 0.938 177.645 176.600 0.178 0.000 0.975 45 K CA 0.454 56.835 56.287 0.157 0.000 1.024 45 K CB -0.052 32.548 32.500 0.167 0.000 0.883 45 K HN 0.704 nan 8.250 nan 0.000 0.496 46 H N 0.493 119.561 119.070 -0.004 0.000 3.184 46 H HA -0.124 4.432 4.556 0.000 0.000 0.313 46 H C -0.322 175.033 175.328 0.046 0.000 1.003 46 H CA 1.038 57.093 56.048 0.011 0.000 1.299 46 H CB -0.250 29.485 29.762 -0.045 0.000 1.181 46 H HN 0.587 nan 8.280 nan 0.000 0.599 47 T N 1.503 116.191 114.554 0.224 0.000 2.529 47 T HA 0.336 4.686 4.350 -0.000 0.000 0.224 47 T C 1.677 176.520 174.700 0.237 0.000 0.791 47 T CA 0.062 62.244 62.100 0.137 0.000 1.241 47 T CB -0.044 68.889 68.868 0.108 0.000 1.554 47 T HN 0.563 nan 8.240 nan 0.000 0.491 48 V N -0.813 119.238 119.914 0.228 0.000 2.685 48 V HA 0.272 4.392 4.120 -0.000 0.000 0.244 48 V C 0.336 176.644 176.094 0.356 0.000 1.054 48 V CA 0.993 63.437 62.300 0.240 0.000 1.076 48 V CB -1.549 30.345 31.823 0.118 0.000 0.725 48 V HN 0.884 nan 8.190 nan 0.000 0.467 49 H N 0.428 119.549 119.070 0.085 0.000 4.272 49 H HA -0.025 4.531 4.556 0.000 0.000 0.250 49 H C 0.478 175.849 175.328 0.071 0.000 0.566 49 H CA 1.122 57.225 56.048 0.092 0.000 0.711 49 H CB -0.320 29.527 29.762 0.142 0.000 1.035 49 H HN 0.569 nan 8.280 nan 0.000 0.338 50 R N 0.874 121.482 120.500 0.179 0.000 3.405 50 R HA 0.424 4.764 4.340 -0.000 0.000 0.194 50 R C 0.445 176.807 176.300 0.104 0.000 1.259 50 R CA -0.486 55.682 56.100 0.113 0.000 0.805 50 R CB 0.272 30.614 30.300 0.071 0.000 1.390 50 R HN 0.681 nan 8.270 nan 0.000 0.447 51 E N 0.278 120.522 120.200 0.074 0.000 3.432 51 E HA 0.497 4.847 4.350 -0.000 0.000 0.385 51 E C -0.762 175.877 176.600 0.064 0.000 0.439 51 E CA -0.674 55.762 56.400 0.060 0.000 2.317 51 E CB 0.561 30.284 29.700 0.039 0.000 2.175 51 E HN 0.081 nan 8.360 nan 0.000 0.450 52 V N 0.249 120.189 119.914 0.044 0.000 2.799 52 V HA 0.286 4.406 4.120 -0.000 0.000 0.408 52 V C -0.780 175.323 176.094 0.016 0.000 0.682 52 V CA 0.264 62.587 62.300 0.038 0.000 1.935 52 V CB -0.912 30.949 31.823 0.064 0.000 2.446 52 V HN 0.769 nan 8.190 nan 0.000 0.480 53 K N 0.000 120.405 120.400 0.009 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543