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 2wdn_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREVK 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.862 176.870 -0.013 0.000 1.165 9 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 9 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 10 L N 3.984 125.199 121.223 -0.014 0.000 2.345 10 L HA 0.560 4.900 4.340 -0.000 0.000 0.274 10 L C -0.861 176.000 176.870 -0.014 0.000 0.999 10 L CA -0.340 54.489 54.840 -0.018 0.000 0.849 10 L CB 1.196 43.241 42.059 -0.024 0.000 1.220 10 L HN 0.302 nan 8.230 nan 0.000 0.422 11 L N 3.963 125.180 121.223 -0.010 0.000 2.365 11 L HA 0.534 4.874 4.340 -0.000 0.000 0.273 11 L C 0.219 177.098 176.870 0.015 0.000 1.000 11 L CA -0.501 54.343 54.840 0.007 0.000 0.819 11 L CB 2.395 44.461 42.059 0.011 0.000 1.284 11 L HN 0.554 nan 8.230 nan 0.000 0.418 12 E N 1.484 121.723 120.200 0.065 0.000 2.191 12 E HA 0.362 4.712 4.350 -0.000 0.000 0.274 12 E C -0.893 175.836 176.600 0.215 0.000 0.948 12 E CA -0.588 55.895 56.400 0.137 0.000 0.802 12 E CB 1.775 31.581 29.700 0.177 0.000 1.137 12 E HN 0.386 nan 8.360 nan 0.000 0.397 13 C N 1.575 120.951 119.300 0.127 0.000 2.388 13 C HA 0.568 5.028 4.460 -0.000 0.000 0.362 13 C C 0.655 175.714 174.990 0.115 0.000 1.266 13 C CA -0.522 58.563 59.018 0.112 0.000 2.028 13 C CB 0.530 28.272 27.740 0.003 0.000 2.440 13 C HN 0.745 nan 8.230 nan 0.000 0.547 14 T N 2.036 116.563 114.554 -0.045 0.000 2.786 14 T HA 0.202 4.552 4.350 -0.000 0.000 0.283 14 T C -0.264 174.116 174.700 -0.534 0.000 0.992 14 T CA -0.248 61.646 62.100 -0.344 0.000 0.954 14 T CB 0.440 69.075 68.868 -0.388 0.000 0.934 14 T HN 0.843 nan 8.240 nan 0.000 0.440 15 E N 4.249 124.043 120.200 -0.677 0.000 2.603 15 E HA -0.001 4.349 4.350 -0.000 0.000 0.242 15 E C -0.234 176.151 176.600 -0.358 0.000 1.083 15 E CA -0.338 55.642 56.400 -0.701 0.000 0.950 15 E CB -0.151 29.378 29.700 -0.285 0.000 0.952 15 E HN 0.728 nan 8.360 nan 0.000 0.498 16 C N 6.969 126.091 119.300 -0.297 0.000 2.583 16 C HA -0.005 4.455 4.460 -0.000 0.000 0.399 16 C C 1.224 176.154 174.990 -0.099 0.000 1.437 16 C CA 0.159 59.087 59.018 -0.150 0.000 1.423 16 C CB -1.065 26.619 27.740 -0.093 0.000 2.366 16 C HN 0.850 nan 8.230 nan 0.000 0.624 17 K N 1.406 121.754 120.400 -0.087 0.000 3.112 17 K HA -0.088 4.232 4.320 -0.000 0.000 0.219 17 K C 0.353 176.917 176.600 -0.060 0.000 1.302 17 K CA 0.855 57.107 56.287 -0.058 0.000 0.804 17 K CB -0.632 31.842 32.500 -0.043 0.000 2.058 17 K HN 0.944 nan 8.250 nan 0.000 0.584 18 R N -1.072 119.375 120.500 -0.088 0.000 3.808 18 R HA 0.355 4.695 4.340 -0.000 0.000 0.256 18 R C 0.750 176.977 176.300 -0.123 0.000 0.977 18 R CA -0.564 55.489 56.100 -0.079 0.000 0.804 18 R CB 0.040 30.307 30.300 -0.055 0.000 1.731 18 R HN -0.032 nan 8.270 nan 0.000 0.393 19 R N 2.091 122.531 120.500 -0.100 0.000 0.930 19 R HA 0.191 4.531 4.340 -0.000 0.000 0.070 19 R C 0.310 176.426 176.300 -0.306 0.000 0.839 19 R CA 0.711 56.728 56.100 -0.139 0.000 2.097 19 R CB -1.698 28.614 30.300 0.020 0.000 0.677 19 R HN 0.825 nan 8.270 nan 0.000 0.749 20 N N -1.667 116.970 118.700 -0.104 0.000 5.150 20 N HA -0.287 4.453 4.740 -0.000 0.000 0.358 20 N C -1.475 173.889 175.510 -0.244 0.000 1.135 20 N CA 1.256 54.309 53.050 0.005 0.000 2.772 20 N CB -0.114 38.431 38.487 0.098 0.000 0.496 20 N HN 0.467 nan 8.380 nan 0.000 0.799 21 Y N -1.454 118.958 120.300 0.186 0.000 2.853 21 Y HA 0.605 5.155 4.550 -0.000 0.000 0.326 21 Y C 0.485 176.455 175.900 0.117 0.000 1.384 21 Y CA 0.075 58.260 58.100 0.140 0.000 1.077 21 Y CB 1.060 39.557 38.460 0.061 0.000 1.395 21 Y HN 0.670 nan 8.280 nan 0.000 0.451 22 A N -0.820 122.069 122.820 0.115 0.000 2.334 22 A HA 0.365 4.685 4.320 -0.000 0.000 0.184 22 A C 0.210 177.730 177.584 -0.107 0.000 1.594 22 A CA 0.539 52.467 52.037 -0.181 0.000 1.162 22 A CB -0.506 17.932 19.000 -0.936 0.000 1.426 22 A HN 1.457 nan 8.150 nan 0.000 0.494 23 T N -0.057 114.480 114.554 -0.028 0.000 1.190 23 T HA -0.108 4.242 4.350 -0.000 0.000 0.698 23 T C -0.332 174.326 174.700 -0.069 0.000 0.975 23 T CA 1.259 63.338 62.100 -0.034 0.000 3.698 23 T CB -1.225 67.624 68.868 -0.031 0.000 2.099 23 T HN 0.586 nan 8.240 nan 0.000 0.381 24 E N 3.006 123.168 120.200 -0.063 0.000 2.646 24 E HA 0.637 4.987 4.350 -0.000 0.000 0.181 24 E C -0.130 176.444 176.600 -0.042 0.000 0.715 24 E CA -0.960 55.401 56.400 -0.065 0.000 1.031 24 E CB 0.786 30.434 29.700 -0.086 0.000 1.878 24 E HN 0.765 nan 8.360 nan 0.000 0.370 25 K N 1.157 121.534 120.400 -0.037 0.000 2.740 25 K HA 0.322 4.642 4.320 -0.000 0.000 0.246 25 K C -0.347 176.241 176.600 -0.021 0.000 1.021 25 K CA -0.442 55.830 56.287 -0.026 0.000 1.021 25 K CB 1.456 33.941 32.500 -0.024 0.000 1.233 25 K HN 0.228 nan 8.250 nan 0.000 0.497 26 N N 1.519 120.209 118.700 -0.015 0.000 2.263 26 N HA 0.119 4.859 4.740 -0.000 0.000 0.239 26 N C 0.191 175.695 175.510 -0.009 0.000 1.317 26 N CA 0.361 53.404 53.050 -0.010 0.000 0.909 26 N CB 0.671 39.155 38.487 -0.005 0.000 1.171 26 N HN 0.344 nan 8.380 nan 0.000 0.492 27 K N 1.072 121.468 120.400 -0.007 0.000 2.501 27 K HA 0.195 4.515 4.320 -0.000 0.000 0.204 27 K C 0.292 176.889 176.600 -0.004 0.000 1.067 27 K CA -0.365 55.918 56.287 -0.006 0.000 1.060 27 K CB 0.542 33.039 32.500 -0.006 0.000 0.873 27 K HN 0.503 nan 8.250 nan 0.000 0.540 28 R N 0.175 120.673 120.500 -0.003 0.000 4.030 28 R HA -0.253 4.087 4.340 -0.000 0.000 0.294 28 R C 1.159 177.458 176.300 -0.001 0.000 0.243 28 R CA 1.780 57.879 56.100 -0.002 0.000 1.002 28 R CB -1.729 28.569 30.300 -0.003 0.000 1.009 28 R HN 0.182 nan 8.270 nan 0.000 0.555 29 N N 1.700 120.399 118.700 -0.001 0.000 2.025 29 N HA -0.093 4.647 4.740 -0.000 0.000 0.194 29 N C 0.701 176.211 175.510 -0.000 0.000 1.044 29 N CA 2.006 55.056 53.050 -0.001 0.000 0.851 29 N CB -0.874 37.613 38.487 -0.001 0.000 1.036 29 N HN 0.768 nan 8.380 nan 0.000 0.422 30 T N 0.643 115.197 114.554 -0.001 0.000 2.856 30 T HA 0.054 4.404 4.350 -0.000 0.000 0.329 30 T C -2.535 172.165 174.700 -0.000 0.000 1.094 30 T CA -1.141 60.959 62.100 -0.001 0.000 1.112 30 T CB -0.507 68.360 68.868 -0.002 0.000 1.009 30 T HN 0.013 nan 8.240 nan 0.000 0.550 31 P HA -0.097 nan 4.420 nan 0.000 0.244 31 P C -0.385 176.915 177.300 0.001 0.000 1.080 31 P CA 1.032 64.133 63.100 0.001 0.000 0.794 31 P CB -0.227 31.474 31.700 0.001 0.000 0.689 32 N N 2.181 120.882 118.700 0.002 0.000 2.710 32 N HA 0.544 5.284 4.740 -0.000 0.000 0.257 32 N C -1.740 173.773 175.510 0.004 0.000 1.327 32 N CA -0.736 52.315 53.050 0.002 0.000 0.861 32 N CB 1.321 39.809 38.487 0.001 0.000 1.532 32 N HN 0.072 nan 8.380 nan 0.000 0.499 33 K N 1.353 121.757 120.400 0.005 0.000 9.425 33 K HA -0.088 4.232 4.320 -0.000 0.000 0.799 33 K C -0.875 175.730 176.600 0.009 0.000 2.476 33 K CA 0.140 56.431 56.287 0.007 0.000 1.743 33 K CB -0.881 31.622 32.500 0.006 0.000 2.006 33 K HN 1.028 nan 8.250 nan 0.000 0.392 34 L N 0.750 121.979 121.223 0.011 0.000 3.677 34 L HA -0.224 4.116 4.340 -0.000 0.000 0.464 34 L C 0.162 177.041 176.870 0.015 0.000 1.278 34 L CA 0.944 55.792 54.840 0.013 0.000 0.806 34 L CB -0.340 41.726 42.059 0.012 0.000 1.610 34 L HN 0.650 nan 8.230 nan 0.000 0.867 35 E N 2.564 122.773 120.200 0.015 0.000 1.858 35 E HA 0.366 4.716 4.350 -0.000 0.000 0.267 35 E C -0.301 176.313 176.600 0.024 0.000 1.215 35 E CA -0.227 56.182 56.400 0.015 0.000 0.952 35 E CB 0.166 29.872 29.700 0.010 0.000 1.058 35 E HN 0.467 nan 8.360 nan 0.000 0.407 36 L N 1.593 122.833 121.223 0.028 0.000 2.354 36 L HA 0.859 5.199 4.340 -0.000 0.000 0.269 36 L C -0.609 176.289 176.870 0.046 0.000 1.005 36 L CA -1.250 53.617 54.840 0.044 0.000 0.819 36 L CB 1.943 44.027 42.059 0.041 0.000 1.311 36 L HN 0.254 nan 8.230 nan 0.000 0.423 37 R N 1.544 122.085 120.500 0.069 0.000 2.764 37 R HA 0.187 4.527 4.340 -0.000 0.000 0.250 37 R C -1.387 174.973 176.300 0.099 0.000 1.122 37 R CA -0.686 55.452 56.100 0.063 0.000 1.022 37 R CB 1.793 32.109 30.300 0.027 0.000 1.266 37 R HN 0.753 nan 8.270 nan 0.000 0.454 38 K N 3.460 123.925 120.400 0.109 0.000 2.430 38 K HA -0.067 4.253 4.320 -0.000 0.000 0.280 38 K C -0.753 175.891 176.600 0.074 0.000 1.063 38 K CA 0.600 56.973 56.287 0.143 0.000 1.071 38 K CB 0.311 32.909 32.500 0.164 0.000 0.899 38 K HN 0.441 nan 8.250 nan 0.000 0.473 39 Y N 3.636 123.798 120.300 -0.230 0.000 3.246 39 Y HA 0.499 5.049 4.550 -0.000 0.000 0.313 39 Y C -0.917 174.600 175.900 -0.638 0.000 1.468 39 Y CA -1.100 56.679 58.100 -0.536 0.000 0.824 39 Y CB 0.944 38.810 38.460 -0.990 0.000 1.144 39 Y HN 0.630 nan 8.280 nan 0.000 0.790 40 C N 3.844 122.431 119.300 -1.189 0.000 3.259 40 C HA 0.483 4.943 4.460 -0.000 0.000 0.451 40 C C -3.169 171.547 174.990 -0.458 0.000 0.923 40 C CA -0.728 57.833 59.018 -0.761 0.000 1.168 40 C CB 0.775 27.991 27.740 -0.874 0.000 1.590 40 C HN 0.560 nan 8.230 nan 0.000 0.644 41 P HA 0.276 nan 4.420 nan 0.000 0.292 41 P C 0.394 177.828 177.300 0.223 0.000 1.300 41 P CA -0.413 62.765 63.100 0.130 0.000 0.900 41 P CB 1.374 33.169 31.700 0.159 0.000 1.139 42 W N 1.914 123.207 121.300 -0.011 0.000 2.465 42 W HA -0.038 4.622 4.660 -0.000 0.000 0.268 42 W C -0.040 176.481 176.519 0.003 0.000 1.242 42 W CA -0.072 57.269 57.345 -0.007 0.000 1.248 42 W CB 0.238 29.703 29.460 0.008 0.000 1.118 42 W HN 0.138 nan 8.180 nan 0.000 0.587 43 C N 4.000 123.404 119.300 0.173 0.000 3.031 43 C HA 0.211 4.671 4.460 -0.000 0.000 0.489 43 C C 0.009 175.006 174.990 0.012 0.000 1.020 43 C CA -0.144 58.899 59.018 0.041 0.000 1.104 43 C CB -2.580 25.190 27.740 0.051 0.000 1.470 43 C HN 0.156 nan 8.230 nan 0.000 0.583 44 R N 1.579 122.051 120.500 -0.046 0.000 1.200 44 R HA -0.106 4.234 4.340 -0.000 0.000 0.419 44 R C -0.481 175.843 176.300 0.040 0.000 1.345 44 R CA 0.549 56.627 56.100 -0.036 0.000 1.193 44 R CB -0.070 30.213 30.300 -0.028 0.000 3.456 44 R HN 0.601 nan 8.270 nan 0.000 0.497 45 K N 3.882 124.315 120.400 0.055 0.000 2.219 45 K HA 0.090 4.410 4.320 -0.000 0.000 0.258 45 K C 1.089 177.789 176.600 0.167 0.000 1.008 45 K CA -0.272 56.099 56.287 0.140 0.000 0.928 45 K CB 0.327 32.910 32.500 0.139 0.000 0.983 45 K HN 0.680 nan 8.250 nan 0.000 0.484 46 H N -0.563 118.520 119.070 0.022 0.000 2.309 46 H HA 0.307 4.863 4.556 -0.000 0.000 0.341 46 H C -0.301 175.036 175.328 0.016 0.000 1.677 46 H CA -0.124 55.939 56.048 0.026 0.000 1.440 46 H CB -0.016 29.769 29.762 0.038 0.000 1.693 46 H HN 0.349 nan 8.280 nan 0.000 0.608 47 T N -0.648 114.087 114.554 0.301 0.000 2.919 47 T HA 0.330 4.680 4.350 -0.000 0.000 0.282 47 T C 1.111 175.989 174.700 0.298 0.000 1.020 47 T CA -0.028 62.197 62.100 0.208 0.000 0.994 47 T CB 1.718 70.637 68.868 0.085 0.000 1.180 47 T HN 0.534 nan 8.240 nan 0.000 0.566 48 V N -0.601 119.446 119.914 0.222 0.000 3.212 48 V HA 0.254 4.374 4.120 -0.000 0.000 0.244 48 V C -0.413 175.881 176.094 0.333 0.000 1.151 48 V CA 0.747 63.192 62.300 0.241 0.000 1.119 48 V CB -1.095 30.795 31.823 0.112 0.000 0.838 48 V HN 1.026 nan 8.190 nan 0.000 0.470 49 H N 0.502 119.595 119.070 0.039 0.000 4.198 49 H HA -0.055 4.501 4.556 -0.000 0.000 0.264 49 H C 0.417 175.746 175.328 0.001 0.000 0.612 49 H CA 0.938 56.996 56.048 0.017 0.000 0.737 49 H CB -0.249 29.540 29.762 0.045 0.000 1.170 49 H HN 0.416 nan 8.280 nan 0.000 0.303 50 R N 2.213 122.752 120.500 0.066 0.000 2.769 50 R HA 0.499 4.839 4.340 -0.000 0.000 0.117 50 R C 0.750 177.079 176.300 0.048 0.000 1.152 50 R CA -0.259 55.867 56.100 0.043 0.000 0.887 50 R CB 0.054 30.362 30.300 0.014 0.000 1.099 50 R HN 0.749 nan 8.270 nan 0.000 0.398 51 E N -0.080 120.146 120.200 0.044 0.000 3.846 51 E HA 0.565 4.915 4.350 -0.000 0.000 0.262 51 E C -0.528 176.128 176.600 0.094 0.000 0.786 51 E CA -0.848 55.585 56.400 0.056 0.000 1.620 51 E CB 0.727 30.450 29.700 0.037 0.000 1.928 51 E HN 0.055 nan 8.360 nan 0.000 0.410 52 V N -1.174 118.790 119.914 0.083 0.000 2.457 52 V HA 0.295 4.415 4.120 -0.000 0.000 0.396 52 V C -0.964 175.171 176.094 0.069 0.000 1.147 52 V CA -0.131 62.231 62.300 0.104 0.000 1.329 52 V CB -0.382 31.570 31.823 0.214 0.000 1.651 52 V HN 0.948 nan 8.190 nan 0.000 0.316 53 K N 0.000 120.427 120.400 0.045 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