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 2v49_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 0.000 176.852 176.870 -0.031 0.000 1.165 9 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 9 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 10 L N 3.930 125.131 121.223 -0.036 0.000 2.305 10 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 10 L C -0.440 176.398 176.870 -0.055 0.000 1.085 10 L CA -0.259 54.554 54.840 -0.045 0.000 0.813 10 L CB 0.866 42.896 42.059 -0.047 0.000 1.157 10 L HN 0.398 nan 8.230 nan 0.000 0.436 11 L N 3.492 124.679 121.223 -0.060 0.000 2.354 11 L HA 0.544 4.884 4.340 -0.000 0.000 0.264 11 L C -0.152 176.665 176.870 -0.087 0.000 1.008 11 L CA -0.404 54.395 54.840 -0.069 0.000 0.819 11 L CB 2.527 44.555 42.059 -0.051 0.000 1.339 11 L HN 0.662 nan 8.230 nan 0.000 0.420 12 E N 1.548 121.685 120.200 -0.105 0.000 2.316 12 E HA 0.228 4.578 4.350 -0.000 0.000 0.254 12 E C -1.203 175.385 176.600 -0.020 0.000 0.902 12 E CA -0.481 55.849 56.400 -0.115 0.000 0.801 12 E CB 1.051 30.597 29.700 -0.257 0.000 1.270 12 E HN 0.357 nan 8.360 nan 0.000 0.414 13 C N 2.564 121.891 119.300 0.046 0.000 2.629 13 C HA 0.374 4.834 4.460 -0.000 0.000 0.410 13 C C 0.969 176.212 174.990 0.422 0.000 1.339 13 C CA 0.016 59.132 59.018 0.162 0.000 1.810 13 C CB 0.023 27.784 27.740 0.034 0.000 2.549 13 C HN 0.716 nan 8.230 nan 0.000 0.589 14 T N 1.308 116.099 114.554 0.396 0.000 2.875 14 T HA 0.167 4.517 4.350 -0.000 0.000 0.284 14 T C 0.829 175.498 174.700 -0.052 0.000 0.995 14 T CA -0.300 61.958 62.100 0.264 0.000 1.060 14 T CB 0.742 69.777 68.868 0.279 0.000 0.967 14 T HN 0.868 nan 8.240 nan 0.000 0.476 15 E N 2.481 122.509 120.200 -0.288 0.000 2.485 15 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 15 E C 0.342 176.746 176.600 -0.327 0.000 1.098 15 E CA 0.061 56.081 56.400 -0.633 0.000 0.878 15 E CB -1.069 28.385 29.700 -0.409 0.000 0.939 15 E HN 0.950 nan 8.360 nan 0.000 0.503 16 C N 0.491 119.683 119.300 -0.179 0.000 1.305 16 C HA -0.163 4.296 4.460 -0.000 0.000 0.189 16 C C 0.527 175.467 174.990 -0.084 0.000 0.682 16 C CA -0.019 58.941 59.018 -0.096 0.000 3.356 16 C CB -1.280 26.411 27.740 -0.081 0.000 2.054 16 C HN 0.615 nan 8.230 nan 0.000 0.345 17 K N 0.663 121.032 120.400 -0.052 0.000 3.274 17 K HA -0.206 4.114 4.320 -0.000 0.000 0.300 17 K C 0.820 177.388 176.600 -0.053 0.000 1.230 17 K CA 2.027 58.289 56.287 -0.042 0.000 0.884 17 K CB -0.730 31.750 32.500 -0.034 0.000 1.242 17 K HN 0.955 nan 8.250 nan 0.000 0.467 18 R N -0.211 120.241 120.500 -0.079 0.000 2.926 18 R HA 0.474 4.814 4.340 -0.000 0.000 0.106 18 R C 0.822 177.054 176.300 -0.114 0.000 0.788 18 R CA -0.272 55.776 56.100 -0.087 0.000 0.536 18 R CB 0.430 30.668 30.300 -0.103 0.000 0.665 18 R HN 0.296 nan 8.270 nan 0.000 0.348 19 R N 0.346 120.751 120.500 -0.159 0.000 2.844 19 R HA 0.402 4.742 4.340 -0.000 0.000 0.264 19 R C -0.616 175.457 176.300 -0.378 0.000 1.077 19 R CA -0.576 55.380 56.100 -0.240 0.000 0.953 19 R CB 0.951 31.181 30.300 -0.118 0.000 1.272 19 R HN 0.704 nan 8.270 nan 0.000 0.447 20 N N -1.655 116.746 118.700 -0.499 0.000 6.190 20 N HA -0.256 4.484 4.740 -0.000 0.000 0.396 20 N C -1.572 173.453 175.510 -0.810 0.000 1.008 20 N CA 1.114 53.904 53.050 -0.434 0.000 2.116 20 N CB -0.104 38.323 38.487 -0.099 0.000 0.691 20 N HN 0.517 nan 8.380 nan 0.000 0.575 21 Y N -1.987 118.368 120.300 0.091 0.000 2.744 21 Y HA 0.628 5.178 4.550 -0.000 0.000 0.330 21 Y C 0.535 176.442 175.900 0.012 0.000 1.263 21 Y CA -0.110 58.036 58.100 0.077 0.000 1.065 21 Y CB 0.848 39.322 38.460 0.022 0.000 1.306 21 Y HN 0.604 nan 8.280 nan 0.000 0.459 22 A N -0.431 122.394 122.820 0.009 0.000 2.013 22 A HA 0.341 4.661 4.320 -0.000 0.000 0.204 22 A C 0.529 178.001 177.584 -0.187 0.000 1.262 22 A CA 0.848 52.678 52.037 -0.345 0.000 0.800 22 A CB -0.666 17.614 19.000 -1.201 0.000 0.909 22 A HN 1.459 nan 8.150 nan 0.000 0.472 23 T N -0.586 113.898 114.554 -0.116 0.000 1.803 23 T HA -0.108 4.242 4.350 -0.000 0.000 0.613 23 T C -0.254 174.378 174.700 -0.113 0.000 0.923 23 T CA 0.995 63.038 62.100 -0.096 0.000 3.257 23 T CB -1.499 67.333 68.868 -0.061 0.000 1.901 23 T HN 0.559 nan 8.240 nan 0.000 0.423 24 E N 2.631 122.766 120.200 -0.108 0.000 4.092 24 E HA 0.666 5.016 4.350 -0.000 0.000 0.295 24 E C 0.263 176.824 176.600 -0.065 0.000 0.821 24 E CA -0.656 55.689 56.400 -0.092 0.000 1.543 24 E CB 0.609 30.247 29.700 -0.103 0.000 2.143 24 E HN 0.897 nan 8.360 nan 0.000 0.465 25 K N 0.510 120.877 120.400 -0.055 0.000 2.663 25 K HA 0.194 4.514 4.320 -0.000 0.000 0.267 25 K C -1.196 175.384 176.600 -0.034 0.000 1.004 25 K CA -0.310 55.952 56.287 -0.042 0.000 0.947 25 K CB 0.855 33.333 32.500 -0.036 0.000 1.372 25 K HN 0.182 nan 8.250 nan 0.000 0.411 26 N N 1.874 120.557 118.700 -0.029 0.000 2.818 26 N HA 0.471 5.211 4.740 -0.000 0.000 0.312 26 N C -0.331 175.168 175.510 -0.018 0.000 1.368 26 N CA -0.525 52.512 53.050 -0.022 0.000 0.817 26 N CB 0.326 38.801 38.487 -0.020 0.000 1.116 26 N HN 0.511 nan 8.380 nan 0.000 0.519 27 K N -0.030 120.362 120.400 -0.015 0.000 2.637 27 K HA 0.208 4.528 4.320 -0.000 0.000 0.184 27 K C 0.492 177.085 176.600 -0.011 0.000 1.200 27 K CA -0.238 56.042 56.287 -0.012 0.000 1.122 27 K CB 1.203 33.697 32.500 -0.010 0.000 0.926 27 K HN 0.509 nan 8.250 nan 0.000 0.535 28 R N 1.331 121.824 120.500 -0.011 0.000 3.602 28 R HA -0.394 3.946 4.340 -0.000 0.000 0.534 28 R C 1.374 177.670 176.300 -0.007 0.000 0.243 28 R CA 2.507 58.601 56.100 -0.010 0.000 1.577 28 R CB -0.949 29.344 30.300 -0.011 0.000 0.837 28 R HN 0.223 nan 8.270 nan 0.000 0.592 29 N N -0.205 118.491 118.700 -0.007 0.000 2.122 29 N HA -0.150 4.590 4.740 -0.000 0.000 0.199 29 N C 0.088 175.595 175.510 -0.004 0.000 1.007 29 N CA 2.081 55.128 53.050 -0.005 0.000 0.892 29 N CB -0.624 37.860 38.487 -0.005 0.000 1.050 29 N HN 0.462 nan 8.380 nan 0.000 0.468 30 T N 3.773 118.324 114.554 -0.005 0.000 2.759 30 T HA 0.079 4.429 4.350 -0.000 0.000 0.273 30 T C -2.347 172.351 174.700 -0.004 0.000 0.938 30 T CA -0.744 61.353 62.100 -0.004 0.000 1.197 30 T CB 0.317 69.182 68.868 -0.005 0.000 0.887 30 T HN 0.117 nan 8.240 nan 0.000 0.540 31 P HA -0.200 nan 4.420 nan 0.000 0.094 31 P C -0.077 177.223 177.300 -0.002 0.000 0.730 31 P CA 0.722 63.822 63.100 -0.001 0.000 1.053 31 P CB -0.169 31.531 31.700 -0.000 0.000 1.671 32 N N 2.172 120.870 118.700 -0.002 0.000 3.124 32 N HA 0.546 5.286 4.740 -0.000 0.000 0.350 32 N C -0.959 174.551 175.510 -0.001 0.000 1.411 32 N CA -0.477 52.571 53.050 -0.003 0.000 0.729 32 N CB 0.892 39.376 38.487 -0.006 0.000 1.379 32 N HN -0.093 nan 8.380 nan 0.000 0.599 33 K N -0.073 120.327 120.400 -0.001 0.000 6.750 33 K HA -0.147 4.173 4.320 -0.000 0.000 0.600 33 K C -0.712 175.890 176.600 0.005 0.000 2.563 33 K CA 0.458 56.746 56.287 0.001 0.000 2.004 33 K CB -1.157 31.344 32.500 0.001 0.000 2.501 33 K HN 0.808 nan 8.250 nan 0.000 0.183 34 L N -0.867 120.360 121.223 0.007 0.000 3.660 34 L HA -0.263 4.077 4.340 -0.000 0.000 0.440 34 L C 0.517 177.395 176.870 0.013 0.000 1.262 34 L CA 1.035 55.882 54.840 0.011 0.000 0.837 34 L CB -0.940 41.126 42.059 0.011 0.000 1.689 34 L HN 0.682 nan 8.230 nan 0.000 0.890 35 E N 2.464 122.672 120.200 0.013 0.000 2.105 35 E HA 0.547 4.897 4.350 -0.000 0.000 0.285 35 E C -0.406 176.208 176.600 0.025 0.000 1.055 35 E CA -0.411 55.997 56.400 0.013 0.000 0.843 35 E CB 0.672 30.374 29.700 0.005 0.000 1.067 35 E HN 0.364 nan 8.360 nan 0.000 0.398 36 L N 1.933 123.175 121.223 0.032 0.000 2.528 36 L HA 0.769 5.109 4.340 -0.000 0.000 0.267 36 L C -0.874 176.031 176.870 0.058 0.000 0.961 36 L CA -1.032 53.838 54.840 0.051 0.000 0.866 36 L CB 1.774 43.864 42.059 0.051 0.000 1.248 36 L HN 0.257 nan 8.230 nan 0.000 0.404 37 R N 1.834 122.377 120.500 0.071 0.000 2.725 37 R HA 0.488 4.828 4.340 -0.000 0.000 0.277 37 R C -0.960 175.412 176.300 0.119 0.000 0.987 37 R CA -0.784 55.361 56.100 0.075 0.000 0.901 37 R CB 2.395 32.719 30.300 0.040 0.000 1.207 37 R HN 0.665 nan 8.270 nan 0.000 0.463 38 K N 1.509 121.997 120.400 0.147 0.000 2.355 38 K HA 0.127 4.447 4.320 -0.000 0.000 0.270 38 K C -1.132 175.602 176.600 0.223 0.000 1.003 38 K CA 0.355 56.776 56.287 0.223 0.000 0.957 38 K CB 0.443 33.084 32.500 0.235 0.000 0.939 38 K HN 0.508 nan 8.250 nan 0.000 0.482 39 Y N 1.290 121.576 120.300 -0.023 0.000 2.725 39 Y HA 0.326 4.876 4.550 -0.000 0.000 0.333 39 Y C -1.629 174.124 175.900 -0.245 0.000 1.242 39 Y CA -1.288 56.685 58.100 -0.212 0.000 1.059 39 Y CB 1.240 39.286 38.460 -0.689 0.000 1.306 39 Y HN 0.680 nan 8.280 nan 0.000 0.454 40 C N 6.893 125.799 119.300 -0.658 0.000 2.319 40 C HA 0.766 5.226 4.460 -0.000 0.000 0.323 40 C C -2.334 172.455 174.990 -0.335 0.000 1.277 40 C CA -1.671 57.109 59.018 -0.397 0.000 1.517 40 C CB 0.255 27.978 27.740 -0.029 0.000 2.206 40 C HN 0.673 nan 8.230 nan 0.000 0.486 41 P HA 0.231 nan 4.420 nan 0.000 0.338 41 P C 0.234 177.673 177.300 0.233 0.000 1.308 41 P CA -0.206 62.945 63.100 0.084 0.000 0.753 41 P CB 0.806 32.571 31.700 0.108 0.000 1.579 42 W N -1.303 119.983 121.300 -0.024 0.000 3.008 42 W HA 0.263 4.923 4.660 -0.000 0.000 0.355 42 W C -0.284 176.225 176.519 -0.016 0.000 1.095 42 W CA -0.436 56.897 57.345 -0.019 0.000 1.738 42 W CB 0.588 30.040 29.460 -0.012 0.000 1.091 42 W HN 0.061 nan 8.180 nan 0.000 0.574 43 C N 3.052 122.454 119.300 0.170 0.000 2.200 43 C HA 0.401 4.861 4.460 -0.000 0.000 0.328 43 C C 0.300 175.311 174.990 0.034 0.000 1.148 43 C CA -0.472 58.576 59.018 0.049 0.000 1.624 43 C CB -1.313 26.447 27.740 0.033 0.000 2.167 43 C HN 0.237 nan 8.230 nan 0.000 0.484 44 R N 3.585 124.082 120.500 -0.005 0.000 2.079 44 R HA -0.143 4.197 4.340 -0.000 0.000 0.288 44 R C 0.358 176.695 176.300 0.062 0.000 1.129 44 R CA 0.638 56.742 56.100 0.005 0.000 1.110 44 R CB -0.343 29.954 30.300 -0.004 0.000 3.018 44 R HN 0.679 nan 8.270 nan 0.000 0.504 45 K N 3.037 123.490 120.400 0.088 0.000 2.544 45 K HA -0.150 4.170 4.320 -0.000 0.000 0.274 45 K C 1.216 177.942 176.600 0.210 0.000 0.962 45 K CA 0.986 57.375 56.287 0.170 0.000 0.946 45 K CB 0.066 32.635 32.500 0.116 0.000 0.905 45 K HN 0.827 nan 8.250 nan 0.000 0.521 46 H N -1.092 117.996 119.070 0.031 0.000 5.104 46 H HA 0.389 4.945 4.556 -0.000 0.000 0.167 46 H C -0.200 175.143 175.328 0.025 0.000 1.341 46 H CA -0.349 55.717 56.048 0.031 0.000 0.513 46 H CB -0.011 29.781 29.762 0.050 0.000 1.576 46 H HN 0.370 nan 8.280 nan 0.000 0.320 47 T N 1.469 115.902 114.554 -0.203 0.000 2.942 47 T HA 0.349 4.699 4.350 -0.000 0.000 0.289 47 T C 1.511 176.364 174.700 0.254 0.000 1.044 47 T CA -0.023 62.099 62.100 0.036 0.000 1.023 47 T CB 2.241 71.002 68.868 -0.179 0.000 1.123 47 T HN 0.477 nan 8.240 nan 0.000 0.512 48 V N -0.892 119.124 119.914 0.169 0.000 3.078 48 V HA 0.061 4.181 4.120 -0.000 0.000 0.265 48 V C 0.552 176.798 176.094 0.254 0.000 1.122 48 V CA 0.638 63.055 62.300 0.195 0.000 1.141 48 V CB -1.885 30.003 31.823 0.108 0.000 0.735 48 V HN 1.000 nan 8.190 nan 0.000 0.498 49 H N 0.136 119.228 119.070 0.037 0.000 3.159 49 H HA -0.066 4.490 4.556 -0.000 0.000 0.288 49 H C 0.567 175.914 175.328 0.031 0.000 0.857 49 H CA 1.278 57.347 56.048 0.035 0.000 1.028 49 H CB -0.195 29.590 29.762 0.037 0.000 1.021 49 H HN 0.504 nan 8.280 nan 0.000 0.708 50 R N 0.546 121.138 120.500 0.152 0.000 3.121 50 R HA 0.240 4.580 4.340 -0.000 0.000 0.242 50 R C 1.152 177.498 176.300 0.078 0.000 1.402 50 R CA -0.216 55.938 56.100 0.090 0.000 1.042 50 R CB 0.218 30.555 30.300 0.061 0.000 1.410 50 R HN 0.760 nan 8.270 nan 0.000 0.494 51 E N 0.696 120.922 120.200 0.044 0.000 2.110 51 E HA 0.041 4.391 4.350 -0.000 0.000 0.220 51 E C 0.031 176.634 176.600 0.005 0.000 0.893 51 E CA 0.452 56.862 56.400 0.017 0.000 1.027 51 E CB -0.546 29.156 29.700 0.003 0.000 1.017 51 E HN 0.167 nan 8.360 nan 0.000 0.522 52 V N 0.404 120.313 119.914 -0.007 0.000 6.349 52 V HA 0.155 4.275 4.120 -0.000 0.000 0.355 52 V C -0.120 175.931 176.094 -0.072 0.000 0.459 52 V CA 0.981 63.262 62.300 -0.031 0.000 1.047 52 V CB -2.620 29.187 31.823 -0.027 0.000 1.089 52 V HN 1.047 nan 8.190 nan 0.000 0.648 53 K N 0.000 120.368 120.400 -0.053 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