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 2wdl_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 -0.007 0.000 0.961 10 L N 4.028 125.242 121.223 -0.014 0.000 2.345 10 L HA 0.556 4.896 4.340 -0.000 0.000 0.274 10 L C -0.857 176.004 176.870 -0.015 0.000 0.999 10 L CA -0.338 54.491 54.840 -0.019 0.000 0.849 10 L CB 1.171 43.215 42.059 -0.025 0.000 1.220 10 L HN 0.302 nan 8.230 nan 0.000 0.422 11 L N 3.971 125.187 121.223 -0.011 0.000 2.365 11 L HA 0.531 4.871 4.340 -0.000 0.000 0.273 11 L C 0.236 177.114 176.870 0.013 0.000 1.000 11 L CA -0.498 54.346 54.840 0.006 0.000 0.819 11 L CB 2.382 44.448 42.059 0.011 0.000 1.284 11 L HN 0.552 nan 8.230 nan 0.000 0.418 12 E N 1.496 121.734 120.200 0.063 0.000 2.204 12 E HA 0.364 4.714 4.350 -0.000 0.000 0.276 12 E C -0.878 175.849 176.600 0.211 0.000 0.974 12 E CA -0.589 55.890 56.400 0.132 0.000 0.815 12 E CB 1.763 31.563 29.700 0.168 0.000 1.119 12 E HN 0.387 nan 8.360 nan 0.000 0.393 13 C N 1.515 120.890 119.300 0.125 0.000 2.388 13 C HA 0.574 5.034 4.460 -0.000 0.000 0.362 13 C C 0.648 175.714 174.990 0.127 0.000 1.266 13 C CA -0.529 58.558 59.018 0.114 0.000 2.028 13 C CB 0.545 28.285 27.740 -0.000 0.000 2.440 13 C HN 0.745 nan 8.230 nan 0.000 0.547 14 T N 1.970 116.507 114.554 -0.028 0.000 2.786 14 T HA 0.206 4.556 4.350 -0.000 0.000 0.283 14 T C -0.285 174.100 174.700 -0.526 0.000 0.992 14 T CA -0.248 61.654 62.100 -0.330 0.000 0.954 14 T CB 0.457 69.097 68.868 -0.380 0.000 0.934 14 T HN 0.844 nan 8.240 nan 0.000 0.440 15 E N 4.249 124.040 120.200 -0.682 0.000 2.463 15 E HA 0.005 4.355 4.350 -0.000 0.000 0.248 15 E C -0.234 176.151 176.600 -0.359 0.000 1.106 15 E CA -0.357 55.616 56.400 -0.711 0.000 0.946 15 E CB -0.154 29.368 29.700 -0.297 0.000 0.971 15 E HN 0.728 nan 8.360 nan 0.000 0.478 16 C N 6.987 126.110 119.300 -0.296 0.000 2.583 16 C HA -0.004 4.456 4.460 -0.000 0.000 0.399 16 C C 1.217 176.148 174.990 -0.100 0.000 1.437 16 C CA 0.148 59.077 59.018 -0.149 0.000 1.423 16 C CB -1.089 26.595 27.740 -0.092 0.000 2.366 16 C HN 0.851 nan 8.230 nan 0.000 0.624 17 K N 1.377 121.724 120.400 -0.088 0.000 3.112 17 K HA -0.088 4.232 4.320 -0.000 0.000 0.219 17 K C 0.354 176.918 176.600 -0.061 0.000 1.302 17 K CA 0.850 57.102 56.287 -0.059 0.000 0.804 17 K CB -0.617 31.856 32.500 -0.044 0.000 2.058 17 K HN 0.939 nan 8.250 nan 0.000 0.584 18 R N -1.032 119.414 120.500 -0.090 0.000 3.808 18 R HA 0.359 4.699 4.340 -0.000 0.000 0.256 18 R C 0.766 176.990 176.300 -0.125 0.000 0.977 18 R CA -0.562 55.489 56.100 -0.080 0.000 0.804 18 R CB 0.039 30.305 30.300 -0.056 0.000 1.731 18 R HN -0.033 nan 8.270 nan 0.000 0.393 19 R N 2.076 122.515 120.500 -0.102 0.000 0.930 19 R HA 0.187 4.527 4.340 -0.000 0.000 0.070 19 R C 0.321 176.434 176.300 -0.312 0.000 0.839 19 R CA 0.709 56.724 56.100 -0.142 0.000 2.097 19 R CB -1.708 28.604 30.300 0.019 0.000 0.677 19 R HN 0.825 nan 8.270 nan 0.000 0.749 20 N N -1.628 117.009 118.700 -0.106 0.000 5.058 20 N HA -0.289 4.451 4.740 -0.000 0.000 0.355 20 N C -1.464 173.905 175.510 -0.235 0.000 1.111 20 N CA 1.275 54.330 53.050 0.008 0.000 2.822 20 N CB -0.110 38.437 38.487 0.101 0.000 0.477 20 N HN 0.466 nan 8.380 nan 0.000 0.817 21 Y N -1.498 118.915 120.300 0.188 0.000 2.853 21 Y HA 0.604 5.154 4.550 -0.000 0.000 0.326 21 Y C 0.484 176.455 175.900 0.118 0.000 1.384 21 Y CA 0.070 58.256 58.100 0.143 0.000 1.077 21 Y CB 1.042 39.540 38.460 0.062 0.000 1.395 21 Y HN 0.669 nan 8.280 nan 0.000 0.451 22 A N -0.831 122.054 122.820 0.109 0.000 2.334 22 A HA 0.363 4.683 4.320 -0.000 0.000 0.184 22 A C 0.209 177.726 177.584 -0.111 0.000 1.594 22 A CA 0.534 52.457 52.037 -0.190 0.000 1.162 22 A CB -0.516 17.908 19.000 -0.959 0.000 1.426 22 A HN 1.453 nan 8.150 nan 0.000 0.494 23 T N -0.031 114.504 114.554 -0.031 0.000 1.190 23 T HA -0.110 4.240 4.350 -0.000 0.000 0.698 23 T C -0.323 174.335 174.700 -0.071 0.000 0.975 23 T CA 1.266 63.344 62.100 -0.037 0.000 3.698 23 T CB -1.221 67.627 68.868 -0.034 0.000 2.099 23 T HN 0.586 nan 8.240 nan 0.000 0.381 24 E N 3.000 123.161 120.200 -0.066 0.000 2.646 24 E HA 0.634 4.984 4.350 -0.000 0.000 0.181 24 E C -0.117 176.458 176.600 -0.043 0.000 0.715 24 E CA -0.965 55.395 56.400 -0.067 0.000 1.031 24 E CB 0.786 30.434 29.700 -0.088 0.000 1.878 24 E HN 0.763 nan 8.360 nan 0.000 0.370 25 K N 1.176 121.553 120.400 -0.038 0.000 2.740 25 K HA 0.321 4.641 4.320 -0.000 0.000 0.246 25 K C -0.342 176.245 176.600 -0.021 0.000 1.021 25 K CA -0.440 55.831 56.287 -0.026 0.000 1.021 25 K CB 1.430 33.916 32.500 -0.024 0.000 1.233 25 K HN 0.229 nan 8.250 nan 0.000 0.497 26 N N 1.523 120.214 118.700 -0.016 0.000 2.235 26 N HA 0.113 4.853 4.740 -0.000 0.000 0.231 26 N C 0.193 175.697 175.510 -0.010 0.000 1.330 26 N CA 0.365 53.409 53.050 -0.011 0.000 0.898 26 N CB 0.672 39.155 38.487 -0.005 0.000 1.151 26 N HN 0.340 nan 8.380 nan 0.000 0.472 27 K N 1.117 121.513 120.400 -0.007 0.000 2.536 27 K HA 0.193 4.513 4.320 -0.000 0.000 0.203 27 K C 0.303 176.900 176.600 -0.004 0.000 1.063 27 K CA -0.371 55.912 56.287 -0.006 0.000 1.063 27 K CB 0.523 33.019 32.500 -0.006 0.000 0.843 27 K HN 0.501 nan 8.250 nan 0.000 0.521 28 R N 0.181 120.679 120.500 -0.003 0.000 3.992 28 R HA -0.257 4.083 4.340 -0.000 0.000 0.330 28 R C 1.165 177.465 176.300 -0.001 0.000 0.242 28 R CA 1.785 57.884 56.100 -0.002 0.000 1.095 28 R CB -1.725 28.573 30.300 -0.003 0.000 1.002 28 R HN 0.185 nan 8.270 nan 0.000 0.559 29 N N 1.689 120.388 118.700 -0.001 0.000 2.025 29 N HA -0.094 4.646 4.740 -0.000 0.000 0.194 29 N C 0.699 176.209 175.510 -0.000 0.000 1.044 29 N CA 2.006 55.055 53.050 -0.001 0.000 0.851 29 N CB -0.889 37.598 38.487 -0.001 0.000 1.036 29 N HN 0.769 nan 8.380 nan 0.000 0.422 30 T N 0.641 115.195 114.554 -0.001 0.000 2.856 30 T HA 0.051 4.401 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 -1.134 60.966 62.100 -0.001 0.000 1.112 30 T CB -0.515 68.352 68.868 -0.002 0.000 1.009 30 T HN 0.016 nan 8.240 nan 0.000 0.550 31 P HA -0.097 nan 4.420 nan 0.000 0.244 31 P C -0.385 176.916 177.300 0.001 0.000 1.080 31 P CA 1.033 64.134 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 2.190 120.891 118.700 0.002 0.000 2.710 32 N HA 0.545 5.285 4.740 -0.000 0.000 0.257 32 N C -1.742 173.771 175.510 0.004 0.000 1.327 32 N CA -0.735 52.316 53.050 0.002 0.000 0.861 32 N CB 1.322 39.810 38.487 0.001 0.000 1.532 32 N HN 0.074 nan 8.380 nan 0.000 0.499 33 K N 1.383 121.786 120.400 0.005 0.000 9.425 33 K HA -0.086 4.234 4.320 -0.000 0.000 0.799 33 K C -0.871 175.734 176.600 0.009 0.000 2.476 33 K CA 0.126 56.417 56.287 0.007 0.000 1.743 33 K CB -0.875 31.629 32.500 0.006 0.000 2.006 33 K HN 1.026 nan 8.250 nan 0.000 0.392 34 L N 0.754 121.984 121.223 0.011 0.000 3.762 34 L HA -0.224 4.116 4.340 -0.000 0.000 0.460 34 L C 0.175 177.054 176.870 0.015 0.000 1.255 34 L CA 0.958 55.806 54.840 0.013 0.000 0.783 34 L CB -0.346 41.721 42.059 0.012 0.000 1.600 34 L HN 0.651 nan 8.230 nan 0.000 0.862 35 E N 2.524 122.733 120.200 0.015 0.000 1.858 35 E HA 0.359 4.709 4.350 -0.000 0.000 0.267 35 E C -0.291 176.324 176.600 0.024 0.000 1.215 35 E CA -0.212 56.197 56.400 0.015 0.000 0.952 35 E CB 0.152 29.858 29.700 0.010 0.000 1.058 35 E HN 0.468 nan 8.360 nan 0.000 0.407 36 L N 1.594 122.834 121.223 0.028 0.000 2.354 36 L HA 0.859 5.199 4.340 -0.000 0.000 0.269 36 L C -0.607 176.291 176.870 0.046 0.000 1.005 36 L CA -1.254 53.612 54.840 0.044 0.000 0.819 36 L CB 1.938 44.022 42.059 0.042 0.000 1.311 36 L HN 0.255 nan 8.230 nan 0.000 0.423 37 R N 1.531 122.072 120.500 0.069 0.000 2.764 37 R HA 0.188 4.528 4.340 -0.000 0.000 0.250 37 R C -1.396 174.964 176.300 0.100 0.000 1.122 37 R CA -0.687 55.451 56.100 0.064 0.000 1.022 37 R CB 1.793 32.109 30.300 0.028 0.000 1.266 37 R HN 0.754 nan 8.270 nan 0.000 0.454 38 K N 3.454 123.920 120.400 0.110 0.000 2.430 38 K HA -0.059 4.261 4.320 -0.000 0.000 0.280 38 K C -0.762 175.885 176.600 0.078 0.000 1.063 38 K CA 0.580 56.954 56.287 0.145 0.000 1.071 38 K CB 0.319 32.918 32.500 0.166 0.000 0.899 38 K HN 0.445 nan 8.250 nan 0.000 0.473 39 Y N 3.641 123.808 120.300 -0.222 0.000 3.214 39 Y HA 0.500 5.050 4.550 -0.000 0.000 0.291 39 Y C -0.938 174.589 175.900 -0.622 0.000 1.653 39 Y CA -1.100 56.686 58.100 -0.523 0.000 0.828 39 Y CB 0.945 38.825 38.460 -0.967 0.000 1.209 39 Y HN 0.631 nan 8.280 nan 0.000 0.715 40 C N 3.807 122.395 119.300 -1.186 0.000 3.259 40 C HA 0.489 4.949 4.460 -0.000 0.000 0.451 40 C C -3.164 171.555 174.990 -0.452 0.000 0.923 40 C CA -0.725 57.839 59.018 -0.756 0.000 1.168 40 C CB 0.813 28.030 27.740 -0.872 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 0.295 41 P C 0.398 177.831 177.300 0.222 0.000 1.319 41 P CA -0.416 62.762 63.100 0.130 0.000 0.940 41 P CB 1.370 33.164 31.700 0.158 0.000 1.192 42 W N 1.962 123.255 121.300 -0.012 0.000 2.465 42 W HA -0.043 4.617 4.660 -0.000 0.000 0.268 42 W C -0.042 176.479 176.519 0.003 0.000 1.242 42 W CA -0.062 57.279 57.345 -0.007 0.000 1.248 42 W CB 0.231 29.696 29.460 0.008 0.000 1.118 42 W HN 0.139 nan 8.180 nan 0.000 0.587 43 C N 4.001 123.405 119.300 0.174 0.000 3.031 43 C HA 0.211 4.671 4.460 -0.000 0.000 0.489 43 C C 0.011 175.007 174.990 0.011 0.000 1.020 43 C CA -0.149 58.893 59.018 0.041 0.000 1.104 43 C CB -2.581 25.189 27.740 0.051 0.000 1.470 43 C HN 0.157 nan 8.230 nan 0.000 0.583 44 R N 1.576 122.048 120.500 -0.046 0.000 1.200 44 R HA -0.106 4.234 4.340 -0.000 0.000 0.419 44 R C -0.485 175.838 176.300 0.039 0.000 1.345 44 R CA 0.550 56.628 56.100 -0.037 0.000 1.193 44 R CB -0.069 30.214 30.300 -0.029 0.000 3.456 44 R HN 0.603 nan 8.270 nan 0.000 0.497 45 K N 3.887 124.319 120.400 0.054 0.000 2.219 45 K HA 0.092 4.412 4.320 -0.000 0.000 0.258 45 K C 1.090 177.791 176.600 0.168 0.000 1.008 45 K CA -0.279 56.092 56.287 0.139 0.000 0.928 45 K CB 0.331 32.916 32.500 0.141 0.000 0.983 45 K HN 0.682 nan 8.250 nan 0.000 0.484 46 H N -0.548 118.535 119.070 0.022 0.000 2.309 46 H HA 0.304 4.860 4.556 -0.000 0.000 0.341 46 H C -0.296 175.041 175.328 0.016 0.000 1.677 46 H CA -0.124 55.939 56.048 0.025 0.000 1.440 46 H CB -0.035 29.750 29.762 0.038 0.000 1.693 46 H HN 0.349 nan 8.280 nan 0.000 0.608 47 T N -0.655 114.080 114.554 0.302 0.000 2.919 47 T HA 0.332 4.682 4.350 -0.000 0.000 0.282 47 T C 1.114 175.994 174.700 0.299 0.000 1.020 47 T CA -0.024 62.200 62.100 0.208 0.000 0.994 47 T CB 1.707 70.623 68.868 0.079 0.000 1.180 47 T HN 0.535 nan 8.240 nan 0.000 0.566 48 V N -0.612 119.435 119.914 0.223 0.000 3.212 48 V HA 0.256 4.376 4.120 -0.000 0.000 0.244 48 V C -0.404 175.891 176.094 0.335 0.000 1.151 48 V CA 0.738 63.184 62.300 0.242 0.000 1.119 48 V CB -1.095 30.796 31.823 0.112 0.000 0.838 48 V HN 1.026 nan 8.190 nan 0.000 0.470 49 H N 0.491 119.586 119.070 0.040 0.000 4.271 49 H HA -0.054 4.502 4.556 -0.000 0.000 0.260 49 H C 0.419 175.749 175.328 0.002 0.000 0.594 49 H CA 0.948 57.007 56.048 0.019 0.000 0.722 49 H CB -0.252 29.539 29.762 0.048 0.000 1.129 49 H HN 0.417 nan 8.280 nan 0.000 0.302 50 R N 2.140 122.681 120.500 0.070 0.000 2.769 50 R HA 0.499 4.839 4.340 -0.000 0.000 0.117 50 R C 0.739 177.069 176.300 0.050 0.000 1.152 50 R CA -0.265 55.862 56.100 0.045 0.000 0.887 50 R CB 0.056 30.365 30.300 0.016 0.000 1.099 50 R HN 0.750 nan 8.270 nan 0.000 0.398 51 E N -0.079 120.149 120.200 0.045 0.000 3.846 51 E HA 0.568 4.918 4.350 -0.000 0.000 0.262 51 E C -0.530 176.126 176.600 0.095 0.000 0.786 51 E CA -0.851 55.583 56.400 0.057 0.000 1.620 51 E CB 0.738 30.461 29.700 0.038 0.000 1.928 51 E HN 0.057 nan 8.360 nan 0.000 0.410 52 V N -1.196 118.767 119.914 0.083 0.000 2.059 52 V HA 0.299 4.419 4.120 -0.000 0.000 0.355 52 V C -0.978 175.158 176.094 0.069 0.000 1.602 52 V CA -0.144 62.218 62.300 0.104 0.000 0.862 52 V CB -0.363 31.589 31.823 0.215 0.000 1.121 52 V HN 0.947 nan 8.190 nan 0.000 0.178 53 K N 0.000 120.427 120.400 0.044 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