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 3i9e_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVK 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 0.000 176.095 176.094 0.002 0.000 1.182 5 V CA 0.000 62.301 62.300 0.002 0.000 1.235 5 V CB 0.000 31.824 31.823 0.002 0.000 1.184 6 R N 0.500 121.002 120.500 0.002 0.000 2.745 6 R HA 0.843 5.183 4.340 -0.000 0.000 0.214 6 R C 0.748 177.049 176.300 0.002 0.000 1.456 6 R CA 0.073 56.175 56.100 0.002 0.000 0.974 6 R CB 0.164 30.466 30.300 0.002 0.000 2.210 6 R HN 0.244 nan 8.270 nan 0.000 0.520 7 I N 0.962 121.532 120.570 0.001 0.000 5.365 7 I HA -0.502 3.668 4.170 -0.000 0.000 0.130 7 I C 0.582 176.699 176.117 0.001 0.000 1.216 7 I CA 2.447 63.748 61.300 0.001 0.000 2.546 7 I CB 0.013 38.013 38.000 0.001 0.000 2.091 7 I HN 0.917 nan 8.210 nan 0.000 0.329 8 K N -0.235 120.166 120.400 0.000 0.000 3.548 8 K HA -0.290 4.030 4.320 -0.000 0.000 0.303 8 K C 0.480 177.080 176.600 -0.000 0.000 1.234 8 K CA 1.689 57.976 56.287 0.000 0.000 1.024 8 K CB -1.850 30.651 32.500 0.001 0.000 1.306 8 K HN 1.255 nan 8.250 nan 0.000 0.423 9 L N -2.469 118.753 121.223 -0.001 0.000 2.839 9 L HA -0.232 4.108 4.340 -0.000 0.000 0.341 9 L C -0.940 175.929 176.870 -0.002 0.000 1.023 9 L CA 0.811 55.650 54.840 -0.002 0.000 1.212 9 L CB -0.465 41.593 42.059 -0.003 0.000 1.008 9 L HN 0.362 nan 8.230 nan 0.000 0.430 10 L N 1.284 122.505 121.223 -0.004 0.000 3.657 10 L HA 0.442 4.782 4.340 -0.000 0.000 0.264 10 L C -1.374 175.491 176.870 -0.008 0.000 0.988 10 L CA 0.000 54.839 54.840 -0.003 0.000 1.245 10 L CB 1.240 43.300 42.059 0.002 0.000 1.965 10 L HN 0.284 nan 8.230 nan 0.000 0.626 11 L N 3.805 125.022 121.223 -0.011 0.000 2.333 11 L HA 0.751 5.091 4.340 -0.000 0.000 0.269 11 L C -0.286 176.570 176.870 -0.024 0.000 1.010 11 L CA -0.462 54.364 54.840 -0.023 0.000 0.818 11 L CB 2.117 44.162 42.059 -0.024 0.000 1.306 11 L HN 0.692 nan 8.230 nan 0.000 0.430 12 E N 0.986 121.156 120.200 -0.050 0.000 2.343 12 E HA 0.448 4.798 4.350 -0.000 0.000 0.270 12 E C -1.005 175.534 176.600 -0.102 0.000 0.895 12 E CA -0.497 55.877 56.400 -0.043 0.000 0.767 12 E CB 1.815 31.503 29.700 -0.020 0.000 1.248 12 E HN 0.439 nan 8.360 nan 0.000 0.440 13 C N 0.242 119.526 119.300 -0.027 0.000 2.269 13 C HA 0.888 5.348 4.460 -0.000 0.000 0.358 13 C C 0.374 175.340 174.990 -0.041 0.000 2.879 13 C CA -0.083 58.932 59.018 -0.006 0.000 1.858 13 C CB 1.066 28.879 27.740 0.122 0.000 2.419 13 C HN 0.938 nan 8.230 nan 0.000 0.366 14 T N -0.711 113.853 114.554 0.018 0.000 3.619 14 T HA 0.089 4.439 4.350 -0.000 0.000 0.445 14 T C -0.418 174.092 174.700 -0.317 0.000 1.406 14 T CA -0.460 61.590 62.100 -0.083 0.000 1.078 14 T CB 0.049 68.925 68.868 0.013 0.000 1.447 14 T HN 0.744 nan 8.240 nan 0.000 0.441 15 E N 1.433 121.263 120.200 -0.616 0.000 3.533 15 E HA 0.000 4.350 4.350 -0.000 0.000 0.478 15 E C 1.189 177.650 176.600 -0.231 0.000 0.791 15 E CA 1.660 57.718 56.400 -0.570 0.000 3.034 15 E CB -0.003 29.424 29.700 -0.455 0.000 0.943 15 E HN 0.673 nan 8.360 nan 0.000 0.476 16 C N -1.398 117.806 119.300 -0.159 0.000 4.673 16 C HA 0.294 4.754 4.460 -0.000 0.000 0.528 16 C C -0.663 174.284 174.990 -0.072 0.000 1.406 16 C CA -0.281 58.685 59.018 -0.086 0.000 2.438 16 C CB 0.328 28.035 27.740 -0.056 0.000 3.494 16 C HN 0.430 nan 8.230 nan 0.000 0.537 17 K N 0.351 120.697 120.400 -0.090 0.000 2.543 17 K HA 0.563 4.883 4.320 -0.000 0.000 0.255 17 K C 0.476 177.017 176.600 -0.098 0.000 0.934 17 K CA -0.287 55.955 56.287 -0.074 0.000 0.810 17 K CB 0.757 33.226 32.500 -0.051 0.000 1.315 17 K HN -0.067 nan 8.250 nan 0.000 0.433 18 R N 1.814 122.258 120.500 -0.093 0.000 2.752 18 R HA -0.110 4.230 4.340 -0.000 0.000 0.430 18 R C -0.991 175.223 176.300 -0.142 0.000 0.397 18 R CA 1.101 57.135 56.100 -0.109 0.000 1.419 18 R CB -1.201 29.026 30.300 -0.122 0.000 1.974 18 R HN 0.923 nan 8.270 nan 0.000 0.286 19 R N 0.867 121.281 120.500 -0.145 0.000 1.605 19 R HA -0.199 4.141 4.340 -0.000 0.000 0.337 19 R C 0.989 177.143 176.300 -0.243 0.000 1.332 19 R CA 1.638 57.654 56.100 -0.141 0.000 1.365 19 R CB -0.443 29.808 30.300 -0.081 0.000 3.716 19 R HN 0.787 nan 8.270 nan 0.000 0.418 20 N N 2.099 120.645 118.700 -0.256 0.000 2.994 20 N HA 0.083 4.823 4.740 -0.000 0.000 0.287 20 N C -0.438 174.947 175.510 -0.209 0.000 0.846 20 N CA 0.657 53.472 53.050 -0.391 0.000 1.256 20 N CB 0.624 38.661 38.487 -0.751 0.000 1.330 20 N HN 0.664 nan 8.380 nan 0.000 1.205 21 Y N -0.307 119.898 120.300 -0.158 0.000 2.828 21 Y HA 0.160 4.710 4.550 0.000 0.000 0.365 21 Y C -1.293 174.744 175.900 0.227 0.000 0.974 21 Y CA -0.599 57.514 58.100 0.023 0.000 1.861 21 Y CB -0.754 37.736 38.460 0.051 0.000 1.846 21 Y HN 0.596 nan 8.280 nan 0.000 0.649 22 A N 1.337 124.387 122.820 0.383 0.000 2.374 22 A HA 0.658 4.978 4.320 -0.000 0.000 0.305 22 A C -0.186 177.479 177.584 0.135 0.000 1.053 22 A CA -0.183 52.062 52.037 0.347 0.000 0.726 22 A CB 1.118 20.259 19.000 0.235 0.000 1.229 22 A HN 0.913 nan 8.150 nan 0.000 0.431 23 T N 0.939 115.544 114.554 0.086 0.000 2.759 23 T HA 0.355 4.705 4.350 -0.000 0.000 0.273 23 T C 0.026 174.704 174.700 -0.038 0.000 0.938 23 T CA 0.345 62.455 62.100 0.017 0.000 1.197 23 T CB -0.083 68.777 68.868 -0.014 0.000 0.887 23 T HN 0.648 nan 8.240 nan 0.000 0.540 24 E N 2.040 122.224 120.200 -0.026 0.000 2.417 24 E HA 0.622 4.972 4.350 -0.000 0.000 0.200 24 E C -0.882 175.708 176.600 -0.017 0.000 0.791 24 E CA -0.936 55.441 56.400 -0.038 0.000 0.911 24 E CB 1.985 31.652 29.700 -0.056 0.000 1.936 24 E HN 0.676 nan 8.360 nan 0.000 0.395 25 K N 0.704 121.096 120.400 -0.012 0.000 2.653 25 K HA 0.267 4.587 4.320 -0.000 0.000 0.274 25 K C -2.072 174.528 176.600 -0.000 0.000 0.974 25 K CA -0.413 55.871 56.287 -0.005 0.000 0.868 25 K CB 1.500 33.999 32.500 -0.002 0.000 1.408 25 K HN 0.411 nan 8.250 nan 0.000 0.397 26 N N 1.946 120.646 118.700 -0.001 0.000 2.277 26 N HA 0.413 5.153 4.740 -0.000 0.000 0.286 26 N C -1.928 173.583 175.510 0.001 0.000 1.140 26 N CA -0.652 52.399 53.050 0.002 0.000 0.799 26 N CB 1.996 40.483 38.487 -0.000 0.000 1.596 26 N HN 0.565 nan 8.380 nan 0.000 0.473 27 K N 2.255 122.656 120.400 0.003 0.000 3.146 27 K HA 0.430 4.750 4.320 -0.000 0.000 0.168 27 K C -0.875 175.726 176.600 0.002 0.000 1.075 27 K CA -0.603 55.685 56.287 0.002 0.000 0.843 27 K CB 0.550 33.051 32.500 0.003 0.000 1.002 27 K HN 0.385 nan 8.250 nan 0.000 0.597 28 R N 0.071 120.572 120.500 0.001 0.000 2.716 28 R HA 0.170 4.510 4.340 -0.000 0.000 0.271 28 R C -0.003 176.297 176.300 -0.000 0.000 1.028 28 R CA -0.705 55.395 56.100 0.001 0.000 0.883 28 R CB 1.109 31.410 30.300 0.002 0.000 1.250 28 R HN 0.388 nan 8.270 nan 0.000 0.465 29 N N -1.815 116.886 118.700 0.000 0.000 2.205 29 N HA 0.052 4.792 4.740 -0.000 0.000 0.201 29 N C -0.532 174.978 175.510 -0.000 0.000 1.128 29 N CA -0.152 52.898 53.050 -0.000 0.000 0.867 29 N CB 1.181 39.668 38.487 -0.000 0.000 0.996 29 N HN 0.406 nan 8.380 nan 0.000 0.503 30 T N 0.398 114.952 114.554 0.001 0.000 4.445 30 T HA 0.213 4.563 4.350 -0.000 0.000 0.365 30 T C -3.168 171.534 174.700 0.003 0.000 0.885 30 T CA -1.038 61.063 62.100 0.001 0.000 0.987 30 T CB 0.487 69.356 68.868 0.001 0.000 1.150 30 T HN -0.173 nan 8.240 nan 0.000 0.464 31 P HA 0.233 nan 4.420 nan 0.000 0.264 31 P C 0.185 177.486 177.300 0.002 0.000 1.179 31 P CA 0.394 63.496 63.100 0.004 0.000 0.763 31 P CB 0.399 32.103 31.700 0.007 0.000 0.806 32 N N -0.937 117.764 118.700 0.001 0.000 1.862 32 N HA 0.033 4.773 4.740 -0.000 0.000 0.235 32 N C 0.373 175.881 175.510 -0.003 0.000 1.398 32 N CA -0.286 52.763 53.050 -0.002 0.000 0.779 32 N CB -0.174 38.312 38.487 -0.002 0.000 1.086 32 N HN 0.003 nan 8.380 nan 0.000 0.490 33 K N 0.812 121.212 120.400 -0.001 0.000 2.797 33 K HA 0.173 4.493 4.320 -0.000 0.000 0.307 33 K C 0.696 177.294 176.600 -0.003 0.000 1.072 33 K CA 0.336 56.622 56.287 -0.002 0.000 0.981 33 K CB 0.142 32.642 32.500 0.000 0.000 1.078 33 K HN 0.201 nan 8.250 nan 0.000 0.459 34 L N 1.676 122.897 121.223 -0.002 0.000 2.930 34 L HA 0.117 4.457 4.340 -0.000 0.000 0.250 34 L C -0.597 176.274 176.870 0.002 0.000 1.320 34 L CA 0.307 55.145 54.840 -0.003 0.000 1.163 34 L CB -2.368 39.690 42.059 -0.003 0.000 1.542 34 L HN 0.615 nan 8.230 nan 0.000 0.428 35 E N 2.239 122.441 120.200 0.003 0.000 3.471 35 E HA 0.070 4.420 4.350 -0.000 0.000 0.240 35 E C -0.363 176.250 176.600 0.021 0.000 0.916 35 E CA 0.341 56.748 56.400 0.011 0.000 0.943 35 E CB -0.281 29.424 29.700 0.008 0.000 0.889 35 E HN 0.746 nan 8.360 nan 0.000 0.575 36 L N -0.175 121.069 121.223 0.035 0.000 2.469 36 L HA 0.806 5.146 4.340 -0.000 0.000 0.256 36 L C -0.841 176.076 176.870 0.079 0.000 1.006 36 L CA -1.513 53.363 54.840 0.060 0.000 0.832 36 L CB 2.051 44.141 42.059 0.053 0.000 1.421 36 L HN 0.328 nan 8.230 nan 0.000 0.410 37 R N 0.952 121.533 120.500 0.136 0.000 2.888 37 R HA 0.506 4.846 4.340 -0.000 0.000 0.264 37 R C -1.450 174.919 176.300 0.116 0.000 1.045 37 R CA -0.801 55.375 56.100 0.126 0.000 0.962 37 R CB 1.947 32.405 30.300 0.263 0.000 1.210 37 R HN 0.758 nan 8.270 nan 0.000 0.479 38 K N 2.254 122.609 120.400 -0.075 0.000 2.281 38 K HA 0.267 4.587 4.320 -0.000 0.000 0.272 38 K C -1.214 175.161 176.600 -0.376 0.000 1.048 38 K CA -0.161 56.048 56.287 -0.130 0.000 0.898 38 K CB 0.424 32.825 32.500 -0.164 0.000 1.128 38 K HN 0.458 nan 8.250 nan 0.000 0.460 39 Y N 1.005 121.183 120.300 -0.203 0.000 2.968 39 Y HA 0.424 4.974 4.550 -0.000 0.000 0.316 39 Y C -0.054 175.673 175.900 -0.289 0.000 1.359 39 Y CA -0.779 57.119 58.100 -0.336 0.000 1.107 39 Y CB 1.182 39.333 38.460 -0.515 0.000 1.374 39 Y HN 0.648 nan 8.280 nan 0.000 0.621 40 C N 1.981 121.301 119.300 0.033 0.000 2.396 40 C HA 0.666 5.125 4.460 -0.000 0.000 0.321 40 C C -2.692 172.523 174.990 0.375 0.000 1.233 40 C CA -2.468 56.683 59.018 0.222 0.000 1.440 40 C CB 1.113 29.033 27.740 0.301 0.000 2.110 40 C HN 0.422 nan 8.230 nan 0.000 0.473 41 P HA 0.117 nan 4.420 nan 0.000 0.271 41 P C -0.310 177.230 177.300 0.400 0.000 1.244 41 P CA 0.157 63.411 63.100 0.256 0.000 0.793 41 P CB 0.558 32.312 31.700 0.089 0.000 0.984 42 W N -0.215 121.158 121.300 0.122 0.000 3.194 42 W HA 0.313 4.973 4.660 -0.000 0.000 0.408 42 W C 0.563 177.116 176.519 0.058 0.000 1.072 42 W CA -0.517 56.876 57.345 0.080 0.000 1.953 42 W CB -1.405 28.094 29.460 0.066 0.000 1.091 42 W HN 0.433 nan 8.180 nan 0.000 0.699 43 C N -0.797 118.610 119.300 0.178 0.000 3.890 43 C HA 0.447 4.907 4.460 -0.000 0.000 0.339 43 C C 1.075 176.108 174.990 0.072 0.000 2.844 43 C CA -0.425 58.656 59.018 0.106 0.000 1.581 43 C CB -0.723 27.056 27.740 0.066 0.000 3.177 43 C HN 0.203 nan 8.230 nan 0.000 0.350 44 R N 0.283 120.839 120.500 0.093 0.000 5.460 44 R HA 0.426 4.766 4.340 -0.000 0.000 0.090 44 R C -0.937 175.424 176.300 0.102 0.000 0.840 44 R CA -0.083 56.064 56.100 0.077 0.000 0.937 44 R CB -0.445 29.892 30.300 0.062 0.000 1.335 44 R HN 0.163 nan 8.270 nan 0.000 0.387 45 K N 1.784 122.274 120.400 0.150 0.000 1.911 45 K HA -0.037 4.283 4.320 -0.000 0.000 1.037 45 K C -1.798 174.964 176.600 0.269 0.000 0.953 45 K CA 0.105 56.511 56.287 0.199 0.000 0.921 45 K CB -1.045 31.525 32.500 0.117 0.000 3.484 45 K HN 0.637 nan 8.250 nan 0.000 0.103 46 H N -1.048 118.087 119.070 0.109 0.000 3.784 46 H HA -0.136 4.420 4.556 0.000 0.000 0.307 46 H C 0.397 175.786 175.328 0.102 0.000 0.816 46 H CA 1.559 57.661 56.048 0.091 0.000 0.907 46 H CB -0.708 29.085 29.762 0.051 0.000 1.406 46 H HN 0.788 nan 8.280 nan 0.000 0.331 47 T N 0.677 115.329 114.554 0.163 0.000 3.236 47 T HA 0.447 4.797 4.350 -0.000 0.000 0.146 47 T C 0.965 175.735 174.700 0.117 0.000 0.898 47 T CA 1.011 63.194 62.100 0.139 0.000 0.882 47 T CB 0.499 69.447 68.868 0.133 0.000 1.609 47 T HN 0.383 nan 8.240 nan 0.000 0.316 48 V N -1.078 118.959 119.914 0.205 0.000 4.738 48 V HA 0.302 4.422 4.120 -0.000 0.000 0.138 48 V C -1.668 174.603 176.094 0.295 0.000 1.312 48 V CA 0.549 62.944 62.300 0.160 0.000 1.018 48 V CB -0.257 31.608 31.823 0.070 0.000 1.139 48 V HN 0.866 nan 8.190 nan 0.000 0.640 49 H N 1.669 120.767 119.070 0.045 0.000 4.103 49 H HA -0.006 4.550 4.556 -0.000 0.000 0.284 49 H C 0.060 175.409 175.328 0.036 0.000 0.687 49 H CA 1.162 57.240 56.048 0.051 0.000 0.806 49 H CB -0.261 29.568 29.762 0.113 0.000 1.259 49 H HN 0.659 nan 8.280 nan 0.000 0.315 50 R N 1.412 121.947 120.500 0.058 0.000 3.055 50 R HA 0.500 4.840 4.340 -0.000 0.000 0.231 50 R C 0.056 176.344 176.300 -0.020 0.000 1.443 50 R CA -1.041 55.070 56.100 0.019 0.000 1.063 50 R CB 1.348 31.637 30.300 -0.017 0.000 1.514 50 R HN 0.653 nan 8.270 nan 0.000 0.510 51 E N 0.886 121.062 120.200 -0.041 0.000 2.242 51 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 51 E C -1.575 174.951 176.600 -0.125 0.000 1.002 51 E CA -0.666 55.691 56.400 -0.072 0.000 0.841 51 E CB 1.794 31.468 29.700 -0.042 0.000 1.109 51 E HN 0.245 nan 8.360 nan 0.000 0.394 52 V N 3.691 123.499 119.914 -0.177 0.000 3.022 52 V HA 0.227 4.347 4.120 -0.000 0.000 0.272 52 V C -1.397 174.562 176.094 -0.225 0.000 1.584 52 V CA -0.598 61.570 62.300 -0.220 0.000 0.974 52 V CB 1.530 33.142 31.823 -0.352 0.000 1.219 52 V HN 1.022 nan 8.190 nan 0.000 0.450 53 K N 0.000 120.317 120.400 -0.138 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 53 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543