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 3mrz_1_3 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREV 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 0.000 176.853 176.870 -0.029 0.000 1.165 9 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 9 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 10 L N 5.066 126.269 121.223 -0.034 0.000 2.360 10 L HA 0.339 4.679 4.340 -0.000 0.000 0.276 10 L C -0.138 176.700 176.870 -0.053 0.000 1.121 10 L CA 0.281 55.095 54.840 -0.042 0.000 0.845 10 L CB 1.016 43.049 42.059 -0.044 0.000 1.143 10 L HN 0.468 nan 8.230 nan 0.000 0.452 11 L N 4.765 125.954 121.223 -0.057 0.000 2.330 11 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 11 L C -0.293 176.524 176.870 -0.088 0.000 1.013 11 L CA -0.409 54.392 54.840 -0.066 0.000 0.816 11 L CB 2.145 44.172 42.059 -0.052 0.000 1.287 11 L HN 0.666 nan 8.230 nan 0.000 0.435 12 E N 2.775 122.912 120.200 -0.105 0.000 2.281 12 E HA 0.237 4.587 4.350 -0.000 0.000 0.266 12 E C -1.520 175.024 176.600 -0.092 0.000 0.893 12 E CA -0.513 55.805 56.400 -0.136 0.000 0.798 12 E CB 0.896 30.448 29.700 -0.247 0.000 1.245 12 E HN 0.414 nan 8.360 nan 0.000 0.410 13 C N 2.254 121.529 119.300 -0.041 0.000 2.452 13 C HA 0.635 5.095 4.460 -0.000 0.000 0.379 13 C C 0.848 175.976 174.990 0.230 0.000 1.275 13 C CA -0.117 58.929 59.018 0.047 0.000 2.056 13 C CB 0.915 28.643 27.740 -0.020 0.000 2.506 13 C HN 0.804 nan 8.230 nan 0.000 0.560 14 T N 1.241 115.935 114.554 0.234 0.000 2.948 14 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 14 T C -0.549 174.142 174.700 -0.016 0.000 1.019 14 T CA -0.312 61.943 62.100 0.259 0.000 1.013 14 T CB 1.135 70.139 68.868 0.227 0.000 1.117 14 T HN 0.849 nan 8.240 nan 0.000 0.533 15 E N 0.518 120.604 120.200 -0.191 0.000 2.227 15 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 15 E C -0.823 175.619 176.600 -0.263 0.000 0.990 15 E CA -0.871 55.198 56.400 -0.553 0.000 0.856 15 E CB 0.946 30.438 29.700 -0.347 0.000 1.159 15 E HN 0.680 nan 8.360 nan 0.000 0.401 16 C N 4.113 123.265 119.300 -0.247 0.000 2.585 16 C HA 0.178 4.638 4.460 -0.000 0.000 0.406 16 C C 0.534 175.481 174.990 -0.072 0.000 1.312 16 C CA -0.350 58.601 59.018 -0.111 0.000 1.924 16 C CB -0.144 27.551 27.740 -0.074 0.000 2.578 16 C HN 0.864 nan 8.230 nan 0.000 0.580 17 K N 1.381 121.754 120.400 -0.046 0.000 3.048 17 K HA -0.188 4.132 4.320 -0.000 0.000 0.274 17 K C 0.174 176.754 176.600 -0.034 0.000 1.098 17 K CA 1.267 57.536 56.287 -0.031 0.000 0.807 17 K CB -0.874 31.614 32.500 -0.020 0.000 1.217 17 K HN 0.861 nan 8.250 nan 0.000 0.477 18 R N -0.694 119.775 120.500 -0.051 0.000 2.929 18 R HA 0.416 4.756 4.340 -0.000 0.000 0.259 18 R C -0.368 175.884 176.300 -0.079 0.000 1.141 18 R CA -0.954 55.116 56.100 -0.051 0.000 0.991 18 R CB 1.111 31.390 30.300 -0.037 0.000 1.287 18 R HN 0.124 nan 8.270 nan 0.000 0.450 19 R N 1.250 121.691 120.500 -0.099 0.000 2.585 19 R HA 0.408 4.748 4.340 -0.000 0.000 0.278 19 R C -0.958 175.176 176.300 -0.276 0.000 1.663 19 R CA -0.656 55.330 56.100 -0.190 0.000 1.592 19 R CB 0.544 30.758 30.300 -0.143 0.000 1.200 19 R HN 0.406 nan 8.270 nan 0.000 0.611 20 N N 2.110 120.631 118.700 -0.299 0.000 2.264 20 N HA 0.327 5.067 4.740 -0.000 0.000 0.288 20 N C -1.385 174.021 175.510 -0.174 0.000 1.094 20 N CA -0.330 52.587 53.050 -0.222 0.000 0.817 20 N CB 2.125 40.635 38.487 0.038 0.000 1.604 20 N HN 0.330 nan 8.380 nan 0.000 0.473 21 Y N 0.352 120.692 120.300 0.065 0.000 2.675 21 Y HA 0.811 5.361 4.550 -0.000 0.000 0.328 21 Y C 0.281 176.159 175.900 -0.036 0.000 1.092 21 Y CA -1.112 57.002 58.100 0.024 0.000 1.190 21 Y CB 2.041 40.500 38.460 -0.002 0.000 1.350 21 Y HN 0.634 nan 8.280 nan 0.000 0.525 22 A N 0.207 123.078 122.820 0.085 0.000 2.594 22 A HA 0.479 4.799 4.320 -0.000 0.000 0.296 22 A C -0.804 176.706 177.584 -0.123 0.000 1.061 22 A CA -0.803 51.162 52.037 -0.120 0.000 0.689 22 A CB 0.548 19.248 19.000 -0.500 0.000 1.280 22 A HN 0.668 nan 8.150 nan 0.000 0.406 23 T N 0.239 114.730 114.554 -0.106 0.000 2.916 23 T HA 0.610 4.960 4.350 -0.000 0.000 0.303 23 T C -0.153 174.485 174.700 -0.103 0.000 1.025 23 T CA 0.093 62.144 62.100 -0.082 0.000 1.142 23 T CB 0.767 69.606 68.868 -0.048 0.000 0.947 23 T HN 0.669 nan 8.240 nan 0.000 0.544 24 E N 1.054 121.205 120.200 -0.082 0.000 2.449 24 E HA 0.464 4.814 4.350 -0.000 0.000 0.278 24 E C -1.318 175.251 176.600 -0.053 0.000 1.059 24 E CA -0.877 55.479 56.400 -0.074 0.000 0.854 24 E CB 2.273 31.920 29.700 -0.089 0.000 1.465 24 E HN 0.752 nan 8.360 nan 0.000 0.462 25 K N 1.913 122.288 120.400 -0.042 0.000 2.762 25 K HA 0.262 4.582 4.320 -0.000 0.000 0.272 25 K C -1.085 175.499 176.600 -0.026 0.000 1.093 25 K CA -0.366 55.901 56.287 -0.033 0.000 1.048 25 K CB 0.767 33.252 32.500 -0.026 0.000 1.304 25 K HN 0.388 nan 8.250 nan 0.000 0.511 26 N N 1.785 120.469 118.700 -0.027 0.000 2.364 26 N HA 0.291 5.031 4.740 -0.000 0.000 0.264 26 N C -1.070 174.430 175.510 -0.017 0.000 1.263 26 N CA -0.029 53.008 53.050 -0.020 0.000 0.959 26 N CB 0.708 39.182 38.487 -0.021 0.000 1.204 26 N HN 0.332 nan 8.380 nan 0.000 0.550 27 K N 1.089 121.482 120.400 -0.013 0.000 2.270 27 K HA 0.279 4.599 4.320 -0.000 0.000 0.255 27 K C 0.451 177.044 176.600 -0.010 0.000 0.936 27 K CA -0.598 55.683 56.287 -0.011 0.000 0.809 27 K CB 1.879 34.375 32.500 -0.007 0.000 1.131 27 K HN 0.495 nan 8.250 nan 0.000 0.427 28 R N 2.045 122.539 120.500 -0.010 0.000 2.190 28 R HA -0.064 4.276 4.340 -0.000 0.000 0.209 28 R C 1.581 177.876 176.300 -0.008 0.000 1.100 28 R CA 2.212 58.306 56.100 -0.010 0.000 0.887 28 R CB -0.623 29.671 30.300 -0.010 0.000 0.767 28 R HN 0.837 nan 8.270 nan 0.000 0.466 29 N N -1.152 117.544 118.700 -0.006 0.000 2.300 29 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 29 N C -0.570 174.938 175.510 -0.004 0.000 1.016 29 N CA 0.548 53.595 53.050 -0.005 0.000 0.876 29 N CB 0.104 38.588 38.487 -0.004 0.000 0.979 29 N HN 0.296 nan 8.380 nan 0.000 0.432 30 T N 2.906 117.458 114.554 -0.004 0.000 2.933 30 T HA 0.025 4.375 4.350 -0.000 0.000 0.306 30 T C -2.449 172.250 174.700 -0.002 0.000 1.045 30 T CA -0.715 61.384 62.100 -0.003 0.000 1.143 30 T CB 0.776 69.642 68.868 -0.003 0.000 1.003 30 T HN 0.143 nan 8.240 nan 0.000 0.540 31 P HA 0.054 nan 4.420 nan 0.000 0.237 31 P C -0.352 176.948 177.300 0.001 0.000 1.149 31 P CA 0.571 63.671 63.100 0.000 0.000 1.254 31 P CB -0.180 31.521 31.700 0.001 0.000 1.382 32 N N 2.830 121.529 118.700 -0.000 0.000 3.507 32 N HA 0.022 4.762 4.740 -0.000 0.000 0.212 32 N C 0.295 175.804 175.510 -0.002 0.000 1.340 32 N CA -0.354 52.695 53.050 -0.000 0.000 0.844 32 N CB 0.856 39.342 38.487 -0.002 0.000 1.647 32 N HN -0.042 nan 8.380 nan 0.000 0.694 33 K N -0.045 120.355 120.400 -0.000 0.000 2.172 33 K HA 0.309 4.629 4.320 -0.000 0.000 0.203 33 K C 1.026 177.625 176.600 -0.001 0.000 1.040 33 K CA 0.806 57.092 56.287 -0.002 0.000 0.974 33 K CB 0.278 32.778 32.500 -0.000 0.000 0.857 33 K HN 0.476 nan 8.250 nan 0.000 0.464 34 L N 0.146 121.370 121.223 0.002 0.000 2.335 34 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 34 L C -0.553 176.322 176.870 0.008 0.000 1.016 34 L CA -0.626 54.217 54.840 0.005 0.000 0.805 34 L CB 0.755 42.819 42.059 0.008 0.000 1.311 34 L HN -0.042 nan 8.230 nan 0.000 0.456 35 E N 1.131 121.338 120.200 0.012 0.000 2.502 35 E HA 0.384 4.734 4.350 -0.000 0.000 0.261 35 E C -0.532 176.089 176.600 0.034 0.000 0.974 35 E CA -0.301 56.109 56.400 0.018 0.000 0.795 35 E CB 0.505 30.209 29.700 0.007 0.000 1.385 35 E HN 0.704 nan 8.360 nan 0.000 0.400 36 L N 1.122 122.369 121.223 0.039 0.000 2.984 36 L HA 0.644 4.984 4.340 -0.000 0.000 0.246 36 L C 0.050 176.964 176.870 0.073 0.000 1.268 36 L CA -0.915 53.957 54.840 0.054 0.000 1.054 36 L CB 0.136 42.220 42.059 0.043 0.000 1.393 36 L HN 0.044 nan 8.230 nan 0.000 0.532 37 R N 2.005 122.551 120.500 0.078 0.000 2.438 37 R HA 0.276 4.616 4.340 -0.000 0.000 0.287 37 R C 0.188 176.577 176.300 0.149 0.000 1.077 37 R CA -0.112 56.045 56.100 0.096 0.000 1.034 37 R CB 0.645 30.991 30.300 0.077 0.000 0.993 37 R HN 0.263 nan 8.270 nan 0.000 0.459 38 K N 1.494 121.993 120.400 0.165 0.000 2.230 38 K HA 0.116 4.436 4.320 -0.000 0.000 0.253 38 K C -0.898 175.847 176.600 0.241 0.000 1.008 38 K CA 0.119 56.536 56.287 0.217 0.000 0.910 38 K CB 0.397 33.027 32.500 0.217 0.000 0.994 38 K HN 0.483 nan 8.250 nan 0.000 0.495 39 Y N -0.319 119.973 120.300 -0.013 0.000 2.871 39 Y HA 0.306 4.856 4.550 -0.000 0.000 0.331 39 Y C -1.691 173.988 175.900 -0.369 0.000 1.378 39 Y CA -1.118 56.820 58.100 -0.271 0.000 1.079 39 Y CB 1.372 39.471 38.460 -0.601 0.000 1.441 39 Y HN 0.659 nan 8.280 nan 0.000 0.446 40 C N 5.484 124.341 119.300 -0.739 0.000 2.356 40 C HA 0.728 5.188 4.460 -0.000 0.000 0.324 40 C C -2.629 172.295 174.990 -0.109 0.000 1.167 40 C CA -1.892 56.842 59.018 -0.473 0.000 1.420 40 C CB -0.446 26.928 27.740 -0.608 0.000 2.036 40 C HN 0.554 nan 8.230 nan 0.000 0.435 41 P HA 0.212 nan 4.420 nan 0.000 0.289 41 P C 0.579 178.079 177.300 0.332 0.000 1.299 41 P CA -0.333 62.918 63.100 0.252 0.000 0.766 41 P CB 0.609 32.469 31.700 0.266 0.000 1.226 42 W N -0.497 120.822 121.300 0.033 0.000 2.526 42 W HA 0.024 4.684 4.660 -0.000 0.000 0.294 42 W C -0.019 176.507 176.519 0.012 0.000 1.181 42 W CA -0.062 57.291 57.345 0.013 0.000 1.373 42 W CB 0.068 29.535 29.460 0.012 0.000 1.112 42 W HN 0.080 nan 8.180 nan 0.000 0.545 43 C N 2.864 122.248 119.300 0.139 0.000 2.648 43 C HA 0.252 4.712 4.460 -0.000 0.000 0.419 43 C C 0.710 175.708 174.990 0.014 0.000 1.352 43 C CA -0.142 58.874 59.018 -0.004 0.000 1.816 43 C CB -0.460 27.290 27.740 0.016 0.000 2.598 43 C HN 0.459 nan 8.230 nan 0.000 0.598 44 R N 1.356 121.834 120.500 -0.037 0.000 3.840 44 R HA -0.161 4.179 4.340 -0.000 0.000 0.475 44 R C -0.764 175.557 176.300 0.034 0.000 0.241 44 R CA 0.980 57.077 56.100 -0.006 0.000 1.492 44 R CB -0.436 29.875 30.300 0.019 0.000 1.021 44 R HN 0.728 nan 8.270 nan 0.000 0.556 45 K N 0.952 121.395 120.400 0.071 0.000 2.550 45 K HA 0.312 4.632 4.320 -0.000 0.000 0.252 45 K C -1.392 175.325 176.600 0.194 0.000 0.943 45 K CA -0.543 55.818 56.287 0.122 0.000 0.806 45 K CB 1.655 34.227 32.500 0.121 0.000 1.289 45 K HN 0.700 nan 8.250 nan 0.000 0.435 46 H N 0.433 119.544 119.070 0.068 0.000 3.481 46 H HA -0.133 4.423 4.556 -0.000 0.000 0.291 46 H C -0.703 174.685 175.328 0.099 0.000 0.790 46 H CA 1.630 57.721 56.048 0.072 0.000 0.877 46 H CB -0.288 29.498 29.762 0.039 0.000 1.460 46 H HN 0.799 nan 8.280 nan 0.000 0.317 47 T N -0.635 114.044 114.554 0.208 0.000 2.932 47 T HA 0.515 4.865 4.350 -0.000 0.000 0.318 47 T C 0.414 175.259 174.700 0.241 0.000 1.265 47 T CA -0.549 61.659 62.100 0.181 0.000 1.036 47 T CB 2.091 71.024 68.868 0.108 0.000 1.209 47 T HN 0.550 nan 8.240 nan 0.000 0.484 48 V N 0.414 120.424 119.914 0.161 0.000 2.788 48 V HA 0.416 4.536 4.120 -0.000 0.000 0.307 48 V C -0.507 175.666 176.094 0.132 0.000 1.069 48 V CA -0.021 62.380 62.300 0.168 0.000 1.173 48 V CB -0.647 31.234 31.823 0.096 0.000 0.925 48 V HN 1.012 nan 8.190 nan 0.000 0.492 49 H N 3.751 122.867 119.070 0.077 0.000 2.589 49 H HA 0.651 5.207 4.556 -0.000 0.000 0.335 49 H C 0.097 175.443 175.328 0.030 0.000 1.019 49 H CA -0.541 55.539 56.048 0.053 0.000 1.213 49 H CB 1.081 30.866 29.762 0.040 0.000 1.472 49 H HN 0.658 nan 8.280 nan 0.000 0.508 50 R N 1.554 122.095 120.500 0.069 0.000 2.553 50 R HA 0.127 4.467 4.340 -0.000 0.000 0.263 50 R C 1.327 177.658 176.300 0.052 0.000 1.066 50 R CA -0.446 55.685 56.100 0.050 0.000 1.135 50 R CB 1.010 31.323 30.300 0.022 0.000 1.148 50 R HN 0.824 nan 8.270 nan 0.000 0.558 51 E N 0.866 121.083 120.200 0.029 0.000 1.993 51 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 51 E C -0.050 176.554 176.600 0.007 0.000 0.999 51 E CA 1.116 57.522 56.400 0.010 0.000 0.850 51 E CB -0.032 29.667 29.700 -0.001 0.000 0.796 51 E HN 0.233 nan 8.360 nan 0.000 0.482 52 V N 0.000 119.915 119.914 0.002 0.000 0.000 52 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 52 V CA 0.000 62.300 62.300 0.000 0.000 0.000 52 V CB 0.000 31.840 31.823 0.029 0.000 0.000 52 V HN 0.000 nan 8.190 nan 0.000 0.000