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 3pyt_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 0.000 176.857 176.870 -0.021 0.000 1.165 9 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 9 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 10 L N 4.987 126.196 121.223 -0.024 0.000 2.407 10 L HA 0.340 4.680 4.340 -0.000 0.000 0.282 10 L C -0.408 176.443 176.870 -0.031 0.000 1.110 10 L CA 0.425 55.246 54.840 -0.032 0.000 0.863 10 L CB 0.382 42.419 42.059 -0.036 0.000 1.207 10 L HN 0.376 nan 8.230 nan 0.000 0.454 11 L N 5.764 126.967 121.223 -0.033 0.000 2.343 11 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 11 L C -0.051 176.799 176.870 -0.033 0.000 0.996 11 L CA -0.236 54.588 54.840 -0.027 0.000 0.831 11 L CB 1.849 43.894 42.059 -0.024 0.000 1.232 11 L HN 0.686 nan 8.230 nan 0.000 0.413 12 E N 4.186 124.375 120.200 -0.019 0.000 2.149 12 E HA 0.222 4.572 4.350 -0.000 0.000 0.255 12 E C -0.571 176.092 176.600 0.106 0.000 0.888 12 E CA -0.574 55.826 56.400 0.001 0.000 0.742 12 E CB 0.915 30.561 29.700 -0.091 0.000 1.164 12 E HN 0.427 nan 8.360 nan 0.000 0.422 13 C N 2.195 121.533 119.300 0.063 0.000 2.727 13 C HA 0.344 4.804 4.460 -0.000 0.000 0.401 13 C C 0.823 175.927 174.990 0.190 0.000 1.294 13 C CA 0.316 59.377 59.018 0.071 0.000 2.134 13 C CB 0.487 28.159 27.740 -0.113 0.000 2.724 13 C HN 0.830 nan 8.230 nan 0.000 0.677 14 T N 0.887 115.555 114.554 0.189 0.000 2.916 14 T HA 0.332 4.682 4.350 -0.000 0.000 0.305 14 T C -1.075 173.628 174.700 0.006 0.000 1.119 14 T CA -0.430 61.696 62.100 0.043 0.000 1.008 14 T CB 1.294 70.161 68.868 -0.000 0.000 1.129 14 T HN 0.822 nan 8.240 nan 0.000 0.480 15 E N 2.167 122.275 120.200 -0.155 0.000 2.301 15 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 15 E C -0.475 175.986 176.600 -0.232 0.000 1.030 15 E CA -0.734 55.459 56.400 -0.344 0.000 0.852 15 E CB 0.600 30.182 29.700 -0.197 0.000 1.060 15 E HN 0.720 nan 8.360 nan 0.000 0.401 16 C N 4.856 124.012 119.300 -0.241 0.000 2.637 16 C HA 0.138 4.598 4.460 -0.000 0.000 0.418 16 C C 0.436 175.368 174.990 -0.097 0.000 1.319 16 C CA -0.426 58.511 59.018 -0.135 0.000 1.949 16 C CB -0.229 27.442 27.740 -0.114 0.000 2.639 16 C HN 0.858 nan 8.230 nan 0.000 0.594 17 K N 1.670 122.029 120.400 -0.068 0.000 3.016 17 K HA -0.179 4.141 4.320 -0.000 0.000 0.262 17 K C 0.272 176.842 176.600 -0.050 0.000 1.043 17 K CA 1.148 57.406 56.287 -0.049 0.000 0.761 17 K CB -0.958 31.519 32.500 -0.038 0.000 1.230 17 K HN 0.883 nan 8.250 nan 0.000 0.485 18 R N -0.728 119.732 120.500 -0.067 0.000 3.853 18 R HA 0.393 4.733 4.340 -0.000 0.000 0.253 18 R C -0.748 175.498 176.300 -0.089 0.000 1.046 18 R CA -0.856 55.206 56.100 -0.063 0.000 0.856 18 R CB 0.932 31.197 30.300 -0.057 0.000 1.667 18 R HN 0.197 nan 8.270 nan 0.000 0.400 19 R N 1.356 121.796 120.500 -0.101 0.000 2.912 19 R HA 0.403 4.743 4.340 -0.000 0.000 0.278 19 R C -1.503 174.692 176.300 -0.175 0.000 1.533 19 R CA -0.683 55.319 56.100 -0.164 0.000 1.061 19 R CB 0.946 31.195 30.300 -0.085 0.000 1.313 19 R HN 0.549 nan 8.270 nan 0.000 0.443 20 N N 3.144 121.657 118.700 -0.310 0.000 2.666 20 N HA 0.169 4.909 4.740 -0.000 0.000 0.260 20 N C -1.411 173.949 175.510 -0.250 0.000 1.077 20 N CA -0.254 52.683 53.050 -0.188 0.000 1.026 20 N CB 1.591 40.090 38.487 0.020 0.000 1.653 20 N HN 0.368 nan 8.380 nan 0.000 0.533 21 Y N 1.221 121.547 120.300 0.043 0.000 2.564 21 Y HA 0.824 5.374 4.550 -0.000 0.000 0.347 21 Y C 0.805 176.650 175.900 -0.092 0.000 1.284 21 Y CA -0.308 57.787 58.100 -0.009 0.000 1.449 21 Y CB 1.044 39.492 38.460 -0.020 0.000 1.606 21 Y HN 0.617 nan 8.280 nan 0.000 0.594 22 A N -0.451 122.394 122.820 0.042 0.000 2.605 22 A HA 0.485 4.805 4.320 -0.000 0.000 0.294 22 A C -0.930 176.578 177.584 -0.127 0.000 1.062 22 A CA -0.670 51.268 52.037 -0.165 0.000 0.682 22 A CB 0.282 18.952 19.000 -0.550 0.000 1.278 22 A HN 0.685 nan 8.150 nan 0.000 0.410 23 T N 0.182 114.664 114.554 -0.119 0.000 2.834 23 T HA 0.627 4.977 4.350 -0.000 0.000 0.298 23 T C -0.214 174.428 174.700 -0.097 0.000 0.966 23 T CA 0.044 62.096 62.100 -0.080 0.000 1.141 23 T CB 0.631 69.473 68.868 -0.044 0.000 0.905 23 T HN 0.631 nan 8.240 nan 0.000 0.535 24 E N 1.590 121.745 120.200 -0.074 0.000 2.456 24 E HA 0.479 4.829 4.350 -0.000 0.000 0.278 24 E C -1.268 175.306 176.600 -0.045 0.000 1.034 24 E CA -0.911 55.449 56.400 -0.067 0.000 0.846 24 E CB 2.485 32.137 29.700 -0.080 0.000 1.460 24 E HN 0.739 nan 8.360 nan 0.000 0.463 25 K N 2.017 122.396 120.400 -0.036 0.000 2.707 25 K HA 0.237 4.557 4.320 -0.000 0.000 0.283 25 K C -1.091 175.497 176.600 -0.021 0.000 1.105 25 K CA -0.444 55.827 56.287 -0.026 0.000 1.018 25 K CB 0.814 33.301 32.500 -0.022 0.000 1.315 25 K HN 0.354 nan 8.250 nan 0.000 0.495 26 N N 2.177 120.866 118.700 -0.019 0.000 2.354 26 N HA 0.206 4.946 4.740 -0.000 0.000 0.246 26 N C -0.969 174.535 175.510 -0.010 0.000 1.285 26 N CA 0.127 53.169 53.050 -0.013 0.000 0.925 26 N CB 0.695 39.176 38.487 -0.011 0.000 1.174 26 N HN 0.396 nan 8.380 nan 0.000 0.478 27 K N 1.332 121.728 120.400 -0.007 0.000 2.203 27 K HA 0.315 4.635 4.320 -0.000 0.000 0.251 27 K C 0.582 177.179 176.600 -0.005 0.000 0.944 27 K CA -0.659 55.625 56.287 -0.006 0.000 0.829 27 K CB 1.542 34.040 32.500 -0.004 0.000 1.125 27 K HN 0.445 nan 8.250 nan 0.000 0.430 28 R N 1.653 122.150 120.500 -0.005 0.000 2.009 28 R HA -0.098 4.242 4.340 -0.000 0.000 0.146 28 R C 1.493 177.791 176.300 -0.003 0.000 0.735 28 R CA 2.077 58.175 56.100 -0.004 0.000 1.462 28 R CB -0.817 29.481 30.300 -0.004 0.000 0.579 28 R HN 0.847 nan 8.270 nan 0.000 0.633 29 N N -1.184 117.515 118.700 -0.002 0.000 2.396 29 N HA -0.051 4.689 4.740 -0.000 0.000 0.180 29 N C -0.578 174.932 175.510 -0.001 0.000 1.028 29 N CA 0.523 53.572 53.050 -0.001 0.000 0.893 29 N CB 0.072 38.559 38.487 -0.001 0.000 0.967 29 N HN 0.376 nan 8.380 nan 0.000 0.440 30 T N 2.346 116.900 114.554 -0.001 0.000 2.923 30 T HA -0.029 4.321 4.350 -0.000 0.000 0.320 30 T C -2.410 172.290 174.700 0.001 0.000 1.074 30 T CA -0.652 61.448 62.100 -0.000 0.000 1.131 30 T CB 0.392 69.259 68.868 -0.001 0.000 1.058 30 T HN 0.083 nan 8.240 nan 0.000 0.535 31 P HA 0.100 nan 4.420 nan 0.000 0.243 31 P C -0.181 177.121 177.300 0.003 0.000 1.134 31 P CA 0.554 63.656 63.100 0.003 0.000 1.109 31 P CB -0.134 31.568 31.700 0.003 0.000 1.140 32 N N 2.971 121.673 118.700 0.003 0.000 3.570 32 N HA 0.018 4.758 4.740 -0.000 0.000 0.193 32 N C 0.315 175.826 175.510 0.003 0.000 1.465 32 N CA -0.216 52.836 53.050 0.003 0.000 0.791 32 N CB 0.628 39.116 38.487 0.002 0.000 1.677 32 N HN -0.053 nan 8.380 nan 0.000 0.678 33 K N -0.007 120.395 120.400 0.005 0.000 2.313 33 K HA 0.280 4.600 4.320 -0.000 0.000 0.197 33 K C 0.607 177.211 176.600 0.007 0.000 1.061 33 K CA 0.624 56.913 56.287 0.005 0.000 0.980 33 K CB 0.679 33.182 32.500 0.005 0.000 0.888 33 K HN 0.487 nan 8.250 nan 0.000 0.502 34 L N -0.552 120.676 121.223 0.008 0.000 2.431 34 L HA 0.611 4.951 4.340 -0.000 0.000 0.266 34 L C -0.999 175.879 176.870 0.013 0.000 0.978 34 L CA -0.613 54.234 54.840 0.011 0.000 0.822 34 L CB 1.604 43.670 42.059 0.012 0.000 1.310 34 L HN -0.065 nan 8.230 nan 0.000 0.409 35 E N 3.494 123.703 120.200 0.016 0.000 2.222 35 E HA 0.707 5.057 4.350 -0.000 0.000 0.267 35 E C -0.697 175.921 176.600 0.029 0.000 0.884 35 E CA -0.718 55.693 56.400 0.018 0.000 0.764 35 E CB 2.041 31.747 29.700 0.009 0.000 1.169 35 E HN 0.830 nan 8.360 nan 0.000 0.413 36 L N 1.073 122.317 121.223 0.035 0.000 3.025 36 L HA 0.628 4.968 4.340 -0.000 0.000 0.307 36 L C -0.487 176.421 176.870 0.063 0.000 1.303 36 L CA -0.923 53.947 54.840 0.050 0.000 0.817 36 L CB 0.514 42.598 42.059 0.041 0.000 1.227 36 L HN 0.177 nan 8.230 nan 0.000 0.571 37 R N 1.767 122.303 120.500 0.061 0.000 2.490 37 R HA 0.414 4.754 4.340 -0.000 0.000 0.278 37 R C 0.161 176.530 176.300 0.115 0.000 1.069 37 R CA -0.183 55.961 56.100 0.072 0.000 1.080 37 R CB 0.946 31.275 30.300 0.048 0.000 1.030 37 R HN 0.300 nan 8.270 nan 0.000 0.491 38 K N 1.152 121.636 120.400 0.140 0.000 2.118 38 K HA 0.163 4.483 4.320 -0.000 0.000 0.240 38 K C -0.751 175.982 176.600 0.221 0.000 1.035 38 K CA -0.049 56.355 56.287 0.194 0.000 0.899 38 K CB 0.454 33.074 32.500 0.200 0.000 1.085 38 K HN 0.437 nan 8.250 nan 0.000 0.498 39 Y N -1.201 119.070 120.300 -0.049 0.000 2.789 39 Y HA 0.310 4.860 4.550 -0.000 0.000 0.256 39 Y C -1.668 173.958 175.900 -0.456 0.000 1.916 39 Y CA -0.985 56.995 58.100 -0.199 0.000 1.037 39 Y CB 1.142 39.438 38.460 -0.274 0.000 3.038 39 Y HN 0.603 nan 8.280 nan 0.000 0.336 40 C N 4.070 123.162 119.300 -0.346 0.000 3.146 40 C HA 0.582 5.042 4.460 -0.000 0.000 0.382 40 C C -2.936 172.046 174.990 -0.013 0.000 1.060 40 C CA -1.009 57.797 59.018 -0.354 0.000 1.304 40 C CB -0.625 26.820 27.740 -0.493 0.000 1.699 40 C HN 0.491 nan 8.230 nan 0.000 0.532 41 P HA 0.214 nan 4.420 nan 0.000 0.275 41 P C 0.622 178.116 177.300 0.323 0.000 1.266 41 P CA -0.231 63.008 63.100 0.231 0.000 0.793 41 P CB 0.639 32.461 31.700 0.204 0.000 1.074 42 W N -0.195 121.129 121.300 0.041 0.000 2.519 42 W HA -0.008 4.652 4.660 -0.000 0.000 0.313 42 W C 0.126 176.658 176.519 0.021 0.000 1.156 42 W CA -0.004 57.357 57.345 0.026 0.000 1.394 42 W CB -0.143 29.333 29.460 0.027 0.000 1.154 42 W HN 0.090 nan 8.180 nan 0.000 0.498 43 C N 2.904 122.297 119.300 0.155 0.000 2.634 43 C HA 0.178 4.638 4.460 -0.000 0.000 0.418 43 C C 0.763 175.770 174.990 0.028 0.000 1.373 43 C CA 0.007 59.028 59.018 0.004 0.000 1.756 43 C CB -0.784 26.967 27.740 0.019 0.000 2.589 43 C HN 0.458 nan 8.230 nan 0.000 0.602 44 R N 1.458 121.949 120.500 -0.015 0.000 3.724 44 R HA -0.166 4.174 4.340 -0.000 0.000 0.526 44 R C -0.715 175.622 176.300 0.062 0.000 0.241 44 R CA 1.031 57.139 56.100 0.013 0.000 1.638 44 R CB -0.309 30.005 30.300 0.023 0.000 0.980 44 R HN 0.766 nan 8.270 nan 0.000 0.575 45 K N 0.747 121.203 120.400 0.093 0.000 2.561 45 K HA 0.283 4.603 4.320 -0.000 0.000 0.254 45 K C -1.428 175.306 176.600 0.223 0.000 0.942 45 K CA -0.606 55.774 56.287 0.154 0.000 0.818 45 K CB 1.794 34.392 32.500 0.164 0.000 1.306 45 K HN 0.732 nan 8.250 nan 0.000 0.435 46 H N 0.466 119.588 119.070 0.086 0.000 3.750 46 H HA -0.123 4.433 4.556 -0.000 0.000 0.291 46 H C -0.787 174.589 175.328 0.080 0.000 0.758 46 H CA 1.619 57.721 56.048 0.089 0.000 0.856 46 H CB -0.350 29.447 29.762 0.057 0.000 1.390 46 H HN 0.807 nan 8.280 nan 0.000 0.319 47 T N -0.793 113.852 114.554 0.152 0.000 2.982 47 T HA 0.478 4.828 4.350 -0.000 0.000 0.321 47 T C 0.434 175.170 174.700 0.059 0.000 1.229 47 T CA -0.563 61.582 62.100 0.075 0.000 1.044 47 T CB 2.028 70.893 68.868 -0.005 0.000 1.184 47 T HN 0.579 nan 8.240 nan 0.000 0.477 48 V N 0.290 120.222 119.914 0.029 0.000 2.788 48 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 48 V C -0.460 175.600 176.094 -0.056 0.000 1.069 48 V CA 0.041 62.365 62.300 0.040 0.000 1.173 48 V CB -0.630 31.208 31.823 0.025 0.000 0.925 48 V HN 1.017 nan 8.190 nan 0.000 0.492 49 H N 3.962 123.046 119.070 0.023 0.000 2.587 49 H HA 0.643 5.199 4.556 -0.000 0.000 0.325 49 H C 0.089 175.414 175.328 -0.004 0.000 1.012 49 H CA -0.576 55.471 56.048 -0.001 0.000 1.213 49 H CB 0.998 30.749 29.762 -0.019 0.000 1.431 49 H HN 0.650 nan 8.280 nan 0.000 0.492 50 R N 1.708 122.248 120.500 0.066 0.000 2.553 50 R HA 0.167 4.507 4.340 -0.000 0.000 0.263 50 R C 1.086 177.423 176.300 0.061 0.000 1.066 50 R CA -0.474 55.655 56.100 0.049 0.000 1.135 50 R CB 1.123 31.433 30.300 0.016 0.000 1.148 50 R HN 0.787 nan 8.270 nan 0.000 0.558 51 E N 0.580 120.805 120.200 0.042 0.000 2.029 51 E HA -0.016 4.334 4.350 -0.000 0.000 0.217 51 E C -0.116 176.513 176.600 0.048 0.000 0.903 51 E CA 0.656 57.080 56.400 0.039 0.000 1.062 51 E CB -0.025 29.689 29.700 0.024 0.000 0.908 51 E HN 0.193 nan 8.360 nan 0.000 0.569 52 V N 0.000 119.937 119.914 0.038 0.000 0.000 52 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 52 V CA 0.000 62.326 62.300 0.043 0.000 0.000 52 V CB 0.000 31.847 31.823 0.040 0.000 0.000 52 V HN 0.000 nan 8.190 nan 0.000 0.000