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 2k24_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLCAMYNIS MAGSHPTTIC VVMDRFLESF SELYDIIDEN DTDVMMDFIS DATA SEQUENCE RFARTDEIMP EDKTVGFVVV NADKKLMSVS FSDIDENMKK VIKATAEKFK DATA SEQUENCE NKGFKVETDM 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 1 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 T N 2.883 117.441 114.554 0.007 0.000 2.794 2 T HA 0.301 4.656 4.350 0.009 0.000 0.280 2 T C -1.628 173.077 174.700 0.009 0.000 0.987 2 T CA -0.283 61.822 62.100 0.009 0.000 0.993 2 T CB 1.178 70.053 68.868 0.011 0.000 0.939 2 T HN 0.272 8.517 8.240 0.007 0.000 0.449 3 L N 6.090 127.318 121.223 0.008 0.000 2.322 3 L HA 0.667 5.229 4.340 0.006 -0.218 0.281 3 L C -0.869 176.003 176.870 0.003 0.000 1.014 3 L CA -1.095 53.747 54.840 0.003 0.000 0.815 3 L CB 3.307 45.362 42.059 -0.007 0.000 1.247 3 L HN 0.563 8.799 8.230 0.009 0.000 0.421 4 C N 2.403 121.702 119.300 -0.001 0.000 2.719 4 C HA 0.405 4.947 4.460 -0.006 -0.086 0.327 4 C C -2.409 172.551 174.990 -0.050 0.000 1.238 4 C CA -3.267 55.745 59.018 -0.010 0.000 1.727 4 C CB 4.020 31.768 27.740 0.013 0.000 2.256 4 C HN 0.353 8.585 8.230 0.004 0.000 0.489 5 A N -0.000 122.749 122.820 -0.119 0.000 2.486 5 A HA 1.153 5.642 4.320 -0.068 -0.209 0.300 5 A C -1.974 175.548 177.584 -0.104 0.000 1.048 5 A CA -1.596 50.329 52.037 -0.186 0.000 0.696 5 A CB 3.455 22.159 19.000 -0.493 0.000 1.278 5 A HN 0.764 8.852 8.150 -0.103 0.000 0.405 6 M N 0.643 120.264 119.600 0.035 0.000 2.167 6 M HA 0.968 5.648 4.480 0.111 -0.134 0.333 6 M C -1.608 174.825 176.300 0.222 0.000 1.030 6 M CA -1.072 54.294 55.300 0.110 0.000 0.963 6 M CB 1.994 34.638 32.600 0.074 0.000 1.589 6 M HN 0.258 8.598 8.290 0.083 0.000 0.431 7 Y N 1.164 121.550 120.300 0.144 0.000 2.446 7 Y HA 0.996 5.887 4.550 0.206 -0.217 0.345 7 Y C -1.921 174.083 175.900 0.174 0.000 0.984 7 Y CA -3.074 55.149 58.100 0.205 0.000 1.058 7 Y CB 2.871 41.532 38.460 0.337 0.000 1.220 7 Y HN 0.709 9.110 8.280 0.202 0.000 0.455 8 N N 2.716 121.483 118.700 0.112 0.000 2.321 8 N HA 0.691 5.496 4.740 -0.152 -0.156 0.299 8 N C -1.445 174.120 175.510 0.090 0.000 1.048 8 N CA -1.179 51.870 53.050 -0.002 0.000 0.836 8 N CB 3.646 42.140 38.487 0.011 0.000 1.269 8 N HN 0.665 9.193 8.380 0.247 0.000 0.486 9 I N -2.840 117.765 120.570 0.059 0.000 2.404 9 I HA 0.861 5.248 4.170 0.050 -0.187 0.293 9 I C -1.102 175.036 176.117 0.035 0.000 0.992 9 I CA -2.666 58.676 61.300 0.071 0.000 1.149 9 I CB 0.988 39.068 38.000 0.132 0.000 1.315 9 I HN 0.806 9.015 8.210 -0.002 0.000 0.446 10 S N 7.173 122.884 115.700 0.019 0.000 2.456 10 S HA 0.431 4.918 4.470 0.029 0.000 0.316 10 S C 0.544 175.159 174.600 0.025 0.000 1.089 10 S CA -1.192 57.023 58.200 0.024 0.000 1.101 10 S CB 1.571 64.786 63.200 0.025 0.000 0.995 10 S HN 0.292 8.602 8.310 0.000 0.000 0.468 11 M N 2.447 122.063 119.600 0.027 0.000 2.561 11 M HA 0.092 4.592 4.480 0.032 0.000 0.238 11 M C -1.301 175.017 176.300 0.031 0.000 1.131 11 M CA -0.112 55.205 55.300 0.029 0.000 1.046 11 M CB -0.218 32.396 32.600 0.023 0.000 1.532 11 M HN 0.672 8.979 8.290 0.028 0.000 0.497 12 A N -1.740 121.095 122.820 0.025 0.000 2.462 12 A HA 0.143 4.478 4.320 0.026 0.000 0.299 12 A C -0.529 177.057 177.584 0.004 0.000 1.047 12 A CA -0.280 51.767 52.037 0.017 0.000 0.581 12 A CB 0.476 19.482 19.000 0.010 0.000 1.466 12 A HN -0.768 7.328 8.150 0.024 0.068 0.616 13 G N -1.162 107.633 108.800 -0.009 0.000 3.452 13 G HA2 0.031 3.979 3.960 -0.020 0.000 0.258 13 G HA3 0.031 3.975 3.960 -0.026 0.000 0.258 13 G C -1.193 173.670 174.900 -0.061 0.000 1.305 13 G CA 0.597 45.681 45.100 -0.027 0.000 1.514 13 G HN 0.237 8.524 8.290 -0.006 0.000 0.593 14 S N -1.096 114.569 115.700 -0.059 0.000 2.599 14 S HA 0.183 4.530 4.470 -0.206 0.000 0.287 14 S C -1.069 173.488 174.600 -0.070 0.000 1.105 14 S CA -1.655 56.478 58.200 -0.113 0.000 0.899 14 S CB 1.132 64.296 63.200 -0.060 0.000 1.100 14 S HN -0.591 7.589 8.310 -0.028 0.114 0.482 15 H N 2.354 121.424 119.070 0.000 0.000 3.204 15 H HA -0.096 4.457 4.556 -0.006 0.000 0.232 15 H C -1.009 174.317 175.328 -0.002 0.000 0.773 15 H CA -1.204 54.842 56.048 -0.004 0.000 1.408 15 H CB -0.983 28.776 29.762 -0.005 0.000 1.458 15 H HN 0.180 8.171 8.280 -0.481 0.000 0.488 16 P HA 0.016 4.465 4.420 0.049 0.000 0.275 16 P C -0.931 176.395 177.300 0.044 0.000 1.270 16 P CA -0.394 62.740 63.100 0.058 0.000 0.791 16 P CB 0.930 32.654 31.700 0.041 0.000 1.089 17 T N 2.897 117.464 114.554 0.022 0.000 2.779 17 T HA 0.284 4.632 4.350 -0.002 0.000 0.280 17 T C -1.055 173.616 174.700 -0.049 0.000 0.987 17 T CA -0.243 61.855 62.100 -0.003 0.000 0.966 17 T CB 1.903 70.777 68.868 0.011 0.000 0.933 17 T HN 0.234 8.489 8.240 0.024 0.000 0.442 18 T N 7.343 121.857 114.554 -0.068 0.000 2.859 18 T HA 0.196 4.463 4.350 -0.139 0.000 0.281 18 T C -1.308 173.301 174.700 -0.151 0.000 1.005 18 T CA 0.062 62.095 62.100 -0.112 0.000 1.025 18 T CB 1.227 70.047 68.868 -0.079 0.000 0.977 18 T HN 0.316 8.527 8.240 -0.049 0.000 0.458 19 I N 4.079 124.498 120.570 -0.252 0.000 2.686 19 I HA 0.309 4.414 4.170 -0.109 0.000 0.295 19 I C -2.227 173.830 176.117 -0.099 0.000 1.114 19 I CA -1.412 59.764 61.300 -0.208 0.000 1.038 19 I CB 4.547 42.354 38.000 -0.323 0.000 1.238 19 I HN 0.690 8.604 8.210 -0.316 0.107 0.420 20 C N 5.559 124.858 119.300 -0.001 0.000 2.322 20 C HA 0.427 5.046 4.460 0.067 -0.119 0.324 20 C C -1.377 173.673 174.990 0.099 0.000 1.249 20 C CA -2.040 57.008 59.018 0.051 0.000 1.453 20 C CB 0.814 28.568 27.740 0.023 0.000 2.145 20 C HN 0.395 8.623 8.230 -0.003 0.000 0.466 21 V N 1.085 121.091 119.914 0.155 0.000 2.971 21 V HA 0.564 4.761 4.120 0.129 0.000 0.309 21 V C -1.314 174.863 176.094 0.139 0.000 1.130 21 V CA -2.515 59.895 62.300 0.182 0.000 0.964 21 V CB 3.709 35.726 31.823 0.324 0.000 1.029 21 V HN 0.579 8.861 8.190 0.152 0.000 0.427 22 V N -0.998 118.986 119.914 0.117 0.000 3.096 22 V HA -0.097 4.055 4.120 0.052 0.000 0.306 22 V C 0.319 176.503 176.094 0.151 0.000 1.088 22 V CA -0.388 61.966 62.300 0.090 0.000 1.129 22 V CB 0.692 32.555 31.823 0.067 0.000 1.014 22 V HN 0.011 8.265 8.190 0.107 0.000 0.486 23 M N 2.730 122.397 119.600 0.112 0.000 2.144 23 M HA -0.451 4.203 4.480 0.290 0.000 0.260 23 M C 1.499 177.915 176.300 0.194 0.000 1.067 23 M CA 4.177 59.585 55.300 0.179 0.000 1.095 23 M CB -0.353 32.301 32.600 0.090 0.000 1.365 23 M HN 0.070 8.396 8.290 0.059 0.000 0.406 24 D N -2.541 117.932 120.400 0.122 0.000 2.149 24 D HA -0.279 4.410 4.640 0.082 0.000 0.198 24 D C 2.226 178.594 176.300 0.113 0.000 0.990 24 D CA 3.794 57.850 54.000 0.094 0.000 0.839 24 D CB -0.576 40.258 40.800 0.058 0.000 0.948 24 D HN 0.458 8.874 8.370 0.095 0.012 0.460 25 R N -2.107 118.480 120.500 0.145 0.000 2.290 25 R HA 0.111 4.514 4.340 0.105 0.000 0.197 25 R C 1.708 178.166 176.300 0.264 0.000 0.913 25 R CA 0.340 56.532 56.100 0.152 0.000 1.040 25 R CB -0.068 30.299 30.300 0.112 0.000 0.992 25 R HN -0.500 7.746 8.270 0.150 0.115 0.500 26 F N 3.518 123.547 119.950 0.131 0.000 2.134 26 F HA -0.270 4.387 4.527 0.217 0.000 0.299 26 F C 1.080 176.994 175.800 0.190 0.000 1.097 26 F CA 2.954 61.052 58.000 0.163 0.000 1.264 26 F CB -0.193 38.876 39.000 0.116 0.000 1.001 26 F HN 0.455 8.722 8.300 0.374 0.257 0.479 27 L N -3.955 117.313 121.223 0.075 0.000 2.012 27 L HA -0.270 4.056 4.340 -0.023 0.000 0.210 27 L C 1.866 178.794 176.870 0.096 0.000 1.073 27 L CA 3.647 58.515 54.840 0.047 0.000 0.748 27 L CB -1.282 40.820 42.059 0.071 0.000 0.891 27 L HN -0.594 7.752 8.230 0.194 0.000 0.431 28 E N -0.826 119.428 120.200 0.090 0.000 2.047 28 E HA -0.339 4.027 4.350 0.027 0.000 0.191 28 E C 2.277 178.981 176.600 0.173 0.000 0.987 28 E CA 2.923 59.374 56.400 0.086 0.000 0.799 28 E CB -0.419 29.331 29.700 0.085 0.000 0.752 28 E HN -0.120 8.302 8.360 0.105 0.000 0.449 29 S N 0.996 116.865 115.700 0.281 0.000 2.370 29 S HA -0.340 4.640 4.470 0.851 0.000 0.226 29 S C 1.902 176.670 174.600 0.279 0.000 1.033 29 S CA 4.234 62.731 58.200 0.495 0.000 1.011 29 S CB 0.063 63.604 63.200 0.568 0.000 0.852 29 S HN 0.294 8.637 8.310 0.241 0.111 0.457 30 F N 1.774 121.652 119.950 -0.120 0.000 2.113 30 F HA -0.246 4.111 4.527 -0.284 0.000 0.297 30 F C 1.022 176.718 175.800 -0.174 0.000 1.103 30 F CA 1.892 59.709 58.000 -0.305 0.000 1.248 30 F CB -0.112 38.496 39.000 -0.652 0.000 0.999 30 F HN 0.169 8.495 8.300 0.059 0.009 0.475 31 S N 0.535 115.584 115.700 -1.086 0.000 2.359 31 S HA -0.500 2.953 4.470 -1.695 0.000 0.224 31 S C 2.340 176.678 174.600 -0.438 0.000 1.035 31 S CA 3.689 61.273 58.200 -1.026 0.000 1.018 31 S CB -0.226 62.653 63.200 -0.534 0.000 0.876 31 S HN -0.305 7.656 8.310 -0.582 0.000 0.448 32 E N 1.350 121.461 120.200 -0.148 0.000 2.072 32 E HA -0.206 4.098 4.350 -0.076 0.000 0.190 32 E C 2.033 178.489 176.600 -0.240 0.000 0.982 32 E CA 2.417 58.792 56.400 -0.041 0.000 0.803 32 E CB -0.044 29.827 29.700 0.286 0.000 0.755 32 E HN -0.443 7.887 8.360 -0.049 0.000 0.453 33 L N 0.627 121.781 121.223 -0.115 0.000 2.079 33 L HA -0.369 3.456 4.340 -0.859 0.000 0.210 33 L C 1.219 177.977 176.870 -0.187 0.000 1.081 33 L CA 3.264 57.974 54.840 -0.217 0.000 0.752 33 L CB -0.685 41.531 42.059 0.261 0.000 0.896 33 L HN 0.242 8.403 8.230 0.070 0.111 0.433 34 Y N -1.209 118.920 120.300 -0.285 0.000 2.293 34 Y HA -0.420 4.073 4.550 -0.095 0.000 0.291 34 Y C 1.406 177.160 175.900 -0.244 0.000 1.137 34 Y CA 3.481 61.410 58.100 -0.285 0.000 1.202 34 Y CB -0.091 38.036 38.460 -0.556 0.000 0.990 34 Y HN 0.209 8.387 8.280 -0.152 0.011 0.537 35 D N -2.505 117.743 120.400 -0.254 0.000 2.224 35 D HA -0.117 4.345 4.640 -0.297 0.000 0.205 35 D C 1.120 177.227 176.300 -0.322 0.000 0.965 35 D CA 3.110 56.949 54.000 -0.268 0.000 0.852 35 D CB 0.337 41.042 40.800 -0.157 0.000 0.947 35 D HN -0.836 7.291 8.370 -0.192 0.128 0.494 36 I N -0.985 119.337 120.570 -0.414 0.000 3.228 36 I HA 0.008 3.986 4.170 -0.319 0.000 0.279 36 I C 1.352 177.271 176.117 -0.329 0.000 1.221 36 I CA 0.628 61.670 61.300 -0.430 0.000 1.458 36 I CB 0.893 38.439 38.000 -0.757 0.000 1.105 36 I HN -0.416 7.384 8.210 -0.469 0.128 0.445 37 I N 1.128 121.518 120.570 -0.300 0.000 2.657 37 I HA -0.356 3.734 4.170 -0.133 0.000 0.261 37 I C -0.084 175.939 176.117 -0.158 0.000 1.212 37 I CA 1.696 62.892 61.300 -0.173 0.000 1.453 37 I CB -0.280 37.682 38.000 -0.063 0.000 1.092 37 I HN -0.049 7.768 8.210 -0.339 0.191 0.452 38 D N -1.869 118.401 120.400 -0.216 0.000 2.218 38 D HA -0.147 4.421 4.640 -0.121 0.000 0.204 38 D C 0.505 176.750 176.300 -0.091 0.000 0.976 38 D CA 1.953 55.861 54.000 -0.153 0.000 0.853 38 D CB 0.040 40.733 40.800 -0.180 0.000 0.939 38 D HN 0.126 8.268 8.370 -0.286 0.057 0.481 39 E N -1.131 119.008 120.200 -0.102 0.000 2.622 39 E HA 0.077 4.395 4.350 -0.053 0.000 0.255 39 E C -0.534 176.040 176.600 -0.042 0.000 1.313 39 E CA -0.533 55.826 56.400 -0.068 0.000 1.011 39 E CB 0.862 30.515 29.700 -0.078 0.000 1.173 39 E HN -0.366 7.758 8.360 -0.141 0.152 0.601 40 N N -1.346 117.338 118.700 -0.026 0.000 2.162 40 N HA -0.018 4.717 4.740 -0.008 0.000 0.232 40 N C -1.644 173.864 175.510 -0.004 0.000 1.361 40 N CA -0.125 52.920 53.050 -0.009 0.000 0.786 40 N CB 1.376 39.863 38.487 0.000 0.000 1.290 40 N HN 0.124 8.488 8.380 -0.027 0.000 0.505 41 D N 0.425 120.820 120.400 -0.008 0.000 2.256 41 D HA 0.182 4.824 4.640 0.004 0.000 0.250 41 D C 0.828 177.134 176.300 0.010 0.000 1.093 41 D CA 0.003 54.004 54.000 0.001 0.000 0.882 41 D CB 2.358 43.157 40.800 -0.001 0.000 1.185 41 D HN -0.448 7.911 8.370 -0.019 0.000 0.437 42 T N 3.784 118.348 114.554 0.017 0.000 2.821 42 T HA -0.279 4.088 4.350 0.028 0.000 0.267 42 T C 1.339 176.058 174.700 0.032 0.000 1.046 42 T CA 2.474 64.590 62.100 0.025 0.000 1.139 42 T CB 0.116 68.999 68.868 0.025 0.000 0.871 42 T HN 0.420 8.669 8.240 0.015 0.000 0.454 43 D N 1.439 121.856 120.400 0.028 0.000 2.117 43 D HA -0.177 4.484 4.640 0.036 0.000 0.198 43 D C 1.937 178.264 176.300 0.045 0.000 0.982 43 D CA 3.651 57.672 54.000 0.033 0.000 0.828 43 D CB 0.341 41.157 40.800 0.027 0.000 0.967 43 D HN -0.357 8.270 8.370 0.022 -0.244 0.464 44 V N -0.084 119.852 119.914 0.036 0.000 2.358 44 V HA -0.389 3.765 4.120 0.057 0.000 0.246 44 V C 2.305 178.441 176.094 0.071 0.000 1.047 44 V CA 3.768 66.093 62.300 0.041 0.000 1.035 44 V CB -0.070 31.754 31.823 0.001 0.000 0.658 44 V HN -0.794 7.557 8.190 0.023 -0.148 0.452 45 M N -1.237 118.396 119.600 0.054 0.000 2.156 45 M HA -0.350 4.184 4.480 0.089 0.000 0.264 45 M C 2.160 178.539 176.300 0.132 0.000 1.067 45 M CA 2.408 57.759 55.300 0.085 0.000 1.131 45 M CB -0.612 32.017 32.600 0.049 0.000 1.368 45 M HN -0.160 8.150 8.290 0.034 0.000 0.416 46 M N -1.700 117.953 119.600 0.088 0.000 2.175 46 M HA -0.323 4.199 4.480 0.071 0.000 0.264 46 M C 1.666 178.018 176.300 0.086 0.000 1.063 46 M CA 3.992 59.337 55.300 0.075 0.000 1.119 46 M CB -0.572 32.058 32.600 0.050 0.000 1.377 46 M HN 0.452 8.668 8.290 0.068 0.115 0.415 47 D N 0.271 120.732 120.400 0.101 0.000 2.117 47 D HA -0.296 4.392 4.640 0.079 0.000 0.198 47 D C 1.998 178.387 176.300 0.148 0.000 0.982 47 D CA 3.560 57.623 54.000 0.106 0.000 0.828 47 D CB 0.311 41.171 40.800 0.099 0.000 0.967 47 D HN -0.100 8.222 8.370 0.095 0.105 0.464 48 F N 0.469 120.433 119.950 0.023 0.000 2.128 48 F HA -0.245 4.322 4.527 0.067 0.000 0.295 48 F C 1.465 177.286 175.800 0.036 0.000 1.100 48 F CA 3.336 61.332 58.000 -0.008 0.000 1.260 48 F CB 0.514 39.428 39.000 -0.142 0.000 1.009 48 F HN -0.408 8.057 8.300 0.274 0.000 0.476 49 I N -0.242 120.377 120.570 0.081 0.000 2.179 49 I HA -0.653 3.460 4.170 -0.095 0.000 0.242 49 I C 1.727 177.839 176.117 -0.009 0.000 1.088 49 I CA 4.323 65.626 61.300 0.005 0.000 1.357 49 I CB -0.026 38.026 38.000 0.086 0.000 1.051 49 I HN 0.386 8.641 8.210 0.254 0.107 0.409 50 S N -1.593 114.121 115.700 0.024 0.000 2.382 50 S HA -0.449 4.029 4.470 0.014 0.000 0.228 50 S C 1.409 176.022 174.600 0.022 0.000 1.027 50 S CA 3.345 61.558 58.200 0.022 0.000 0.991 50 S CB -0.029 63.188 63.200 0.028 0.000 0.823 50 S HN -0.158 8.074 8.310 0.048 0.106 0.469 51 R N -0.773 119.751 120.500 0.039 0.000 2.148 51 R HA -0.164 4.190 4.340 0.024 0.000 0.223 51 R C 1.554 177.875 176.300 0.036 0.000 1.088 51 R CA 2.114 58.245 56.100 0.053 0.000 0.985 51 R CB -0.085 30.283 30.300 0.113 0.000 0.880 51 R HN -0.620 7.663 8.270 0.042 0.012 0.451 52 F N -3.178 116.598 119.950 -0.291 0.000 2.754 52 F HA -0.080 4.315 4.527 -0.221 0.000 0.297 52 F C -0.889 174.831 175.800 -0.133 0.000 1.122 52 F CA 0.427 58.254 58.000 -0.288 0.000 1.400 52 F CB 0.699 39.354 39.000 -0.575 0.000 1.117 52 F HN -0.342 7.871 8.300 0.063 0.125 0.587 53 A N -3.535 119.313 122.820 0.047 0.000 2.322 53 A HA 0.240 4.585 4.320 0.041 0.000 0.327 53 A C -1.994 175.592 177.584 0.003 0.000 1.134 53 A CA -1.430 50.624 52.037 0.028 0.000 0.831 53 A CB 2.570 21.582 19.000 0.020 0.000 1.288 53 A HN -0.437 7.574 8.150 0.037 0.162 0.472 54 R N -0.433 120.068 120.500 0.002 0.000 2.527 54 R HA 0.300 4.636 4.340 -0.007 0.000 0.402 54 R C -1.070 175.228 176.300 -0.004 0.000 0.933 54 R CA -0.320 55.777 56.100 -0.005 0.000 1.171 54 R CB 1.566 31.860 30.300 -0.010 0.000 1.612 54 R HN 0.497 8.773 8.270 0.009 0.000 0.546 55 T N -2.922 111.631 114.554 -0.003 0.000 2.413 55 T HA -0.344 4.001 4.350 -0.008 0.000 0.516 55 T C -0.933 173.764 174.700 -0.005 0.000 0.823 55 T CA 0.870 62.966 62.100 -0.007 0.000 2.731 55 T CB -1.817 67.045 68.868 -0.010 0.000 1.694 55 T HN -0.334 7.906 8.240 -0.001 0.000 0.469 56 D N 3.471 123.871 120.400 -0.001 0.000 2.661 56 D HA 0.267 4.905 4.640 -0.003 0.000 0.228 56 D C -1.414 174.887 176.300 0.001 0.000 1.183 56 D CA -0.862 53.138 54.000 -0.000 0.000 0.844 56 D CB 3.646 44.447 40.800 0.003 0.000 1.555 56 D HN -0.206 8.164 8.370 0.001 0.000 0.453 57 E N 0.746 120.947 120.200 0.000 0.000 2.961 57 E HA 0.093 4.444 4.350 0.001 0.000 0.254 57 E C -0.578 176.025 176.600 0.006 0.000 1.192 57 E CA -0.815 55.586 56.400 0.001 0.000 1.069 57 E CB 1.003 30.702 29.700 -0.002 0.000 1.338 57 E HN -0.102 8.258 8.360 -0.001 0.000 0.596 58 I N -2.865 117.709 120.570 0.007 0.000 2.377 58 I HA 0.192 4.368 4.170 0.010 0.000 0.293 58 I C -0.498 175.623 176.117 0.007 0.000 0.987 58 I CA -1.026 60.279 61.300 0.010 0.000 1.185 58 I CB 1.089 39.097 38.000 0.013 0.000 1.341 58 I HN -0.109 8.104 8.210 0.006 0.000 0.455 59 M N 4.386 123.990 119.600 0.007 0.000 2.202 59 M HA 0.263 4.857 4.480 0.004 -0.112 0.316 59 M C 0.096 176.400 176.300 0.006 0.000 1.138 59 M CA -1.017 54.286 55.300 0.006 0.000 1.151 59 M CB 0.826 33.429 32.600 0.005 0.000 1.422 59 M HN 0.083 8.459 8.290 0.008 -0.081 0.471 60 P HA -0.112 4.312 4.420 0.007 0.000 0.230 60 P C -0.334 176.970 177.300 0.006 0.000 1.158 60 P CA 1.491 64.594 63.100 0.006 0.000 0.769 60 P CB -0.056 31.647 31.700 0.004 0.000 0.807 61 E N -3.614 116.589 120.200 0.005 0.000 2.385 61 E HA -0.122 4.231 4.350 0.005 0.000 0.194 61 E C -1.070 175.534 176.600 0.006 0.000 1.013 61 E CA -0.203 56.201 56.400 0.005 0.000 0.866 61 E CB 0.015 29.717 29.700 0.004 0.000 0.832 61 E HN 0.385 8.687 8.360 0.005 0.061 0.500 62 D N -1.135 119.269 120.400 0.008 0.000 2.758 62 D HA 0.451 5.096 4.640 0.008 0.000 0.262 62 D C -1.355 174.951 176.300 0.011 0.000 1.113 62 D CA -0.827 53.178 54.000 0.009 0.000 1.114 62 D CB 2.658 43.463 40.800 0.010 0.000 1.363 62 D HN -0.669 7.552 8.370 0.008 0.153 0.617 63 K N -4.850 115.557 120.400 0.013 0.000 2.428 63 K HA 0.368 4.698 4.320 0.018 0.000 0.279 63 K C -1.713 174.898 176.600 0.019 0.000 1.041 63 K CA -1.204 55.093 56.287 0.017 0.000 0.887 63 K CB 2.484 34.995 32.500 0.018 0.000 1.535 63 K HN 0.688 8.945 8.250 0.012 0.000 0.417 64 T N 1.123 115.693 114.554 0.027 0.000 2.809 64 T HA 0.329 4.894 4.350 0.018 -0.204 0.296 64 T C -0.356 174.366 174.700 0.036 0.000 1.015 64 T CA -0.775 61.343 62.100 0.030 0.000 0.954 64 T CB 1.148 70.044 68.868 0.047 0.000 0.950 64 T HN 0.132 8.390 8.240 0.031 0.000 0.450 65 V N 6.054 125.976 119.914 0.015 0.000 2.380 65 V HA -0.384 3.754 4.120 0.030 0.000 0.251 65 V C -1.093 175.046 176.094 0.075 0.000 1.063 65 V CA 1.102 63.415 62.300 0.022 0.000 1.055 65 V CB 0.695 32.498 31.823 -0.035 0.000 0.657 65 V HN 0.542 8.746 8.190 -0.003 -0.015 0.455 66 G N -6.326 102.506 108.800 0.054 0.000 2.345 66 G HA2 0.062 4.083 3.960 0.102 0.000 0.285 66 G HA3 0.062 4.222 3.960 0.027 -0.184 0.285 66 G C -3.304 171.643 174.900 0.078 0.000 1.297 66 G CA -0.074 45.060 45.100 0.056 0.000 0.875 66 G HN -0.852 7.438 8.290 0.024 0.015 0.506 67 F N -4.613 115.347 119.950 0.016 0.000 2.576 67 F HA 0.890 5.618 4.527 -0.007 -0.206 0.313 67 F C -2.526 173.304 175.800 0.051 0.000 1.078 67 F CA -2.805 55.204 58.000 0.015 0.000 0.921 67 F CB 3.456 42.463 39.000 0.012 0.000 1.232 67 F HN 0.278 8.279 8.300 -0.498 0.000 0.459 68 V N 1.192 121.270 119.914 0.273 0.000 2.448 68 V HA 0.432 4.726 4.120 0.068 -0.133 0.295 68 V C -1.271 175.010 176.094 0.313 0.000 1.025 68 V CA -1.215 61.221 62.300 0.226 0.000 0.859 68 V CB 2.708 34.699 31.823 0.281 0.000 0.988 68 V HN 0.789 9.064 8.190 0.348 0.124 0.431 69 V N 8.042 128.094 119.914 0.230 0.000 2.347 69 V HA 0.479 4.952 4.120 0.202 -0.231 0.280 69 V C -1.283 174.863 176.094 0.086 0.000 1.021 69 V CA -1.128 61.285 62.300 0.187 0.000 0.847 69 V CB 1.255 33.197 31.823 0.197 0.000 0.990 69 V HN 1.018 9.199 8.190 0.152 0.100 0.444 70 V N 7.329 127.274 119.914 0.051 0.000 2.443 70 V HA 0.387 4.585 4.120 -0.090 -0.132 0.293 70 V C -1.464 174.603 176.094 -0.045 0.000 1.021 70 V CA -2.188 60.069 62.300 -0.071 0.000 0.848 70 V CB 1.134 32.816 31.823 -0.234 0.000 0.998 70 V HN 0.841 9.087 8.190 0.093 0.000 0.424 71 N N 7.812 126.500 118.700 -0.020 0.000 2.479 71 N HA 0.298 5.048 4.740 0.015 0.000 0.261 71 N C -0.724 174.831 175.510 0.075 0.000 0.979 71 N CA -0.852 52.212 53.050 0.024 0.000 0.930 71 N CB 2.210 40.722 38.487 0.041 0.000 1.172 71 N HN 0.529 8.900 8.380 -0.015 0.000 0.499 72 A N 5.315 128.182 122.820 0.079 0.000 1.930 72 A HA -0.221 4.366 4.320 0.445 0.000 0.217 72 A C 0.308 178.006 177.584 0.189 0.000 1.175 72 A CA 2.883 55.053 52.037 0.221 0.000 0.627 72 A CB -0.223 18.868 19.000 0.152 0.000 0.815 72 A HN 0.537 8.708 8.150 0.034 0.000 0.443 73 D N -3.919 116.540 120.400 0.098 0.000 2.149 73 D HA -0.246 4.427 4.640 0.055 0.000 0.198 73 D C 0.872 177.204 176.300 0.054 0.000 0.990 73 D CA 2.383 56.419 54.000 0.060 0.000 0.839 73 D CB -0.567 40.253 40.800 0.033 0.000 0.948 73 D HN 0.006 8.421 8.370 0.076 0.000 0.460 74 K N -2.132 118.308 120.400 0.067 0.000 2.356 74 K HA -0.028 4.312 4.320 0.033 0.000 0.195 74 K C -0.438 176.206 176.600 0.073 0.000 1.037 74 K CA -0.768 55.552 56.287 0.054 0.000 1.014 74 K CB 0.237 32.766 32.500 0.048 0.000 0.815 74 K HN -0.543 7.740 8.250 0.078 0.014 0.507 75 K N -2.859 117.633 120.400 0.152 0.000 3.117 75 K HA -0.386 4.257 4.320 0.538 0.000 0.269 75 K C -2.158 174.597 176.600 0.258 0.000 1.098 75 K CA 1.017 57.435 56.287 0.217 0.000 0.785 75 K CB -1.343 31.102 32.500 -0.091 0.000 1.242 75 K HN -0.130 8.064 8.250 0.185 0.167 0.491 76 L N -8.374 112.979 121.223 0.218 0.000 2.393 76 L HA 0.502 4.940 4.340 0.164 0.000 0.260 76 L C -2.234 174.680 176.870 0.074 0.000 1.002 76 L CA -1.105 53.817 54.840 0.138 0.000 0.818 76 L CB 3.318 45.424 42.059 0.080 0.000 1.369 76 L HN -0.376 7.969 8.230 0.192 0.000 0.412 77 M N 1.977 121.605 119.600 0.046 0.000 2.271 77 M HA 0.835 5.510 4.480 -0.016 -0.205 0.285 77 M C -2.207 174.104 176.300 0.018 0.000 1.059 77 M CA -1.062 54.233 55.300 -0.009 0.000 0.940 77 M CB 3.597 36.133 32.600 -0.106 0.000 1.636 77 M HN 0.497 8.830 8.290 0.071 0.000 0.460 78 S N 6.628 122.340 115.700 0.020 0.000 2.500 78 S HA 0.515 5.146 4.470 -0.007 -0.165 0.301 78 S C -1.745 172.839 174.600 -0.027 0.000 1.092 78 S CA -0.860 57.338 58.200 -0.004 0.000 1.030 78 S CB 2.717 65.912 63.200 -0.008 0.000 1.031 78 S HN 1.005 9.231 8.310 0.030 0.102 0.483 79 V N 5.696 125.567 119.914 -0.073 0.000 2.378 79 V HA 0.207 4.274 4.120 -0.089 0.000 0.288 79 V C -1.986 173.890 176.094 -0.363 0.000 1.016 79 V CA -0.409 61.829 62.300 -0.103 0.000 0.840 79 V CB 2.125 34.002 31.823 0.089 0.000 0.994 79 V HN 0.665 8.811 8.190 -0.072 0.000 0.431 80 S N 6.857 122.228 115.700 -0.549 0.000 2.530 80 S HA 0.722 4.909 4.470 -0.788 -0.189 0.322 80 S C -1.506 172.760 174.600 -0.558 0.000 1.085 80 S CA -1.987 55.772 58.200 -0.736 0.000 1.096 80 S CB 1.183 63.852 63.200 -0.885 0.000 0.988 80 S HN 0.429 8.395 8.310 -0.572 0.000 0.466 81 F N 3.871 123.689 119.950 -0.221 0.000 2.578 81 F HA 0.910 5.455 4.527 -0.156 -0.111 0.311 81 F C -2.274 173.473 175.800 -0.088 0.000 1.094 81 F CA -2.667 55.247 58.000 -0.144 0.000 0.923 81 F CB 2.543 41.479 39.000 -0.108 0.000 1.230 81 F HN 0.085 7.631 8.300 -1.257 0.000 0.450 82 S N 1.153 116.960 115.700 0.177 0.000 2.568 82 S HA 0.237 4.778 4.470 0.117 0.000 0.302 82 S C -1.273 173.397 174.600 0.117 0.000 1.082 82 S CA -0.841 57.431 58.200 0.119 0.000 1.009 82 S CB 2.740 65.974 63.200 0.057 0.000 1.069 82 S HN 0.300 8.703 8.310 0.155 0.000 0.500 83 D N -0.804 119.649 120.400 0.088 0.000 3.284 83 D HA -0.256 4.415 4.640 0.052 0.000 0.205 83 D C -1.249 175.076 176.300 0.042 0.000 1.175 83 D CA 1.342 55.376 54.000 0.056 0.000 0.970 83 D CB -0.576 40.246 40.800 0.037 0.000 0.803 83 D HN 0.277 8.696 8.370 0.082 0.000 0.386 84 I N -5.333 115.254 120.570 0.028 0.000 3.580 84 I HA 0.355 4.504 4.170 -0.035 0.000 0.296 84 I C -2.220 173.866 176.117 -0.052 0.000 1.146 84 I CA -1.757 59.519 61.300 -0.040 0.000 1.051 84 I CB 4.014 41.923 38.000 -0.151 0.000 1.364 84 I HN -0.489 7.751 8.210 0.050 0.000 0.482 85 D N -1.192 119.154 120.400 -0.091 0.000 2.559 85 D HA 0.238 4.849 4.640 -0.048 0.000 0.250 85 D C -0.294 175.949 176.300 -0.095 0.000 1.135 85 D CA -0.827 53.132 54.000 -0.069 0.000 0.955 85 D CB 2.718 43.490 40.800 -0.047 0.000 1.442 85 D HN 0.107 8.399 8.370 -0.130 0.000 0.471 86 E N -0.145 120.017 120.200 -0.065 0.000 2.204 86 E HA -0.399 3.902 4.350 -0.081 0.000 0.194 86 E C 1.346 177.906 176.600 -0.066 0.000 0.989 86 E CA 3.013 59.374 56.400 -0.065 0.000 0.824 86 E CB 0.078 29.755 29.700 -0.038 0.000 0.756 86 E HN 0.424 8.757 8.360 -0.046 0.000 0.477 87 N N 0.388 119.055 118.700 -0.055 0.000 2.043 87 N HA -0.243 4.475 4.740 -0.036 0.000 0.193 87 N C 1.882 177.360 175.510 -0.054 0.000 1.037 87 N CA 2.812 55.836 53.050 -0.044 0.000 0.851 87 N CB -0.428 38.041 38.487 -0.031 0.000 1.027 87 N HN 0.239 8.560 8.380 -0.050 0.030 0.422 88 M N -5.177 114.378 119.600 -0.075 0.000 2.288 88 M HA -0.027 4.428 4.480 -0.040 0.000 0.266 88 M C 1.646 177.863 176.300 -0.138 0.000 1.072 88 M CA 2.535 57.786 55.300 -0.082 0.000 1.132 88 M CB -0.265 32.280 32.600 -0.090 0.000 1.386 88 M HN -0.740 7.502 8.290 -0.080 0.000 0.432 89 K N 1.065 121.345 120.400 -0.199 0.000 2.113 89 K HA -0.449 3.618 4.320 -0.422 0.000 0.208 89 K C 1.864 178.377 176.600 -0.146 0.000 1.047 89 K CA 3.894 60.027 56.287 -0.257 0.000 0.928 89 K CB -0.023 32.346 32.500 -0.218 0.000 0.716 89 K HN 0.118 8.195 8.250 -0.177 0.067 0.446 90 K N -2.445 117.897 120.400 -0.097 0.000 2.103 90 K HA -0.302 3.980 4.320 -0.063 0.000 0.207 90 K C 2.231 178.784 176.600 -0.078 0.000 1.048 90 K CA 2.958 59.203 56.287 -0.070 0.000 0.930 90 K CB -0.851 31.619 32.500 -0.050 0.000 0.716 90 K HN -0.410 7.773 8.250 -0.092 0.013 0.444 91 V N -2.573 117.298 119.914 -0.073 0.000 2.453 91 V HA -0.296 3.764 4.120 -0.101 0.000 0.247 91 V C 1.274 177.292 176.094 -0.127 0.000 1.048 91 V CA 3.170 65.420 62.300 -0.083 0.000 1.049 91 V CB -0.006 31.810 31.823 -0.012 0.000 0.672 91 V HN -0.545 7.487 8.190 -0.066 0.118 0.457 92 I N 0.785 121.316 120.570 -0.064 0.000 2.202 92 I HA -0.562 3.666 4.170 0.097 0.000 0.242 92 I C 2.079 178.167 176.117 -0.047 0.000 1.091 92 I CA 4.060 65.357 61.300 -0.005 0.000 1.368 92 I CB -0.665 37.310 38.000 -0.042 0.000 1.058 92 I HN -0.375 7.696 8.210 -0.084 0.089 0.410 93 K N -0.809 119.558 120.400 -0.056 0.000 2.057 93 K HA -0.435 3.889 4.320 0.008 0.000 0.206 93 K C 2.394 178.936 176.600 -0.097 0.000 1.050 93 K CA 3.874 60.138 56.287 -0.038 0.000 0.935 93 K CB -0.233 32.252 32.500 -0.024 0.000 0.715 93 K HN 0.201 8.407 8.250 -0.073 0.000 0.439 94 A N -1.417 121.317 122.820 -0.144 0.000 1.902 94 A HA -0.199 4.048 4.320 -0.122 0.000 0.217 94 A C 2.309 179.673 177.584 -0.366 0.000 1.181 94 A CA 3.245 55.173 52.037 -0.182 0.000 0.623 94 A CB -0.887 18.029 19.000 -0.140 0.000 0.818 94 A HN -0.137 7.936 8.150 -0.129 0.000 0.443 95 T N 0.682 114.850 114.554 -0.643 0.000 2.777 95 T HA -0.375 2.551 4.350 -2.372 0.000 0.266 95 T C 1.563 175.914 174.700 -0.581 0.000 1.040 95 T CA 4.836 66.130 62.100 -1.344 0.000 1.141 95 T CB -0.040 67.934 68.868 -1.490 0.000 0.868 95 T HN -0.294 7.655 8.240 -0.486 0.000 0.444 96 A N 0.900 123.597 122.820 -0.206 0.000 1.873 96 A HA -0.208 4.232 4.320 0.199 0.000 0.215 96 A C 1.852 179.477 177.584 0.067 0.000 1.186 96 A CA 2.954 55.018 52.037 0.045 0.000 0.616 96 A CB -0.462 18.575 19.000 0.061 0.000 0.823 96 A HN 0.001 8.026 8.150 -0.210 0.000 0.442 97 E N -1.838 118.353 120.200 -0.015 0.000 2.153 97 E HA -0.341 4.042 4.350 0.054 0.000 0.194 97 E C 2.067 178.663 176.600 -0.007 0.000 0.988 97 E CA 2.565 58.970 56.400 0.008 0.000 0.811 97 E CB -0.674 29.015 29.700 -0.017 0.000 0.746 97 E HN 0.198 8.413 8.360 -0.061 0.109 0.466 98 K N -0.725 119.610 120.400 -0.108 0.000 2.103 98 K HA -0.263 3.959 4.320 -0.163 0.000 0.207 98 K C 2.496 178.987 176.600 -0.182 0.000 1.048 98 K CA 2.561 58.727 56.287 -0.201 0.000 0.930 98 K CB -0.336 32.020 32.500 -0.240 0.000 0.716 98 K HN -0.350 7.694 8.250 -0.170 0.104 0.444 99 F N -1.365 118.582 119.950 -0.005 0.000 2.234 99 F HA -0.235 4.428 4.527 0.227 0.000 0.299 99 F C 2.222 178.148 175.800 0.210 0.000 1.087 99 F CA 3.088 61.153 58.000 0.108 0.000 1.340 99 F CB -0.368 38.640 39.000 0.015 0.000 1.031 99 F HN -0.692 7.537 8.300 0.051 0.102 0.500 100 K N -1.001 119.594 120.400 0.326 0.000 2.147 100 K HA -0.275 4.395 4.320 0.355 -0.137 0.205 100 K C 2.309 179.050 176.600 0.236 0.000 1.049 100 K CA 2.464 58.916 56.287 0.277 0.000 0.936 100 K CB -0.793 31.807 32.500 0.166 0.000 0.722 100 K HN -0.448 7.826 8.250 0.248 0.125 0.446 101 N N -1.133 117.676 118.700 0.180 0.000 2.443 101 N HA -0.133 4.673 4.740 0.111 0.000 0.184 101 N C 0.877 176.520 175.510 0.222 0.000 1.037 101 N CA 2.201 55.337 53.050 0.143 0.000 0.896 101 N CB -0.489 38.035 38.487 0.062 0.000 0.959 101 N HN -0.429 7.901 8.380 0.140 0.133 0.442 102 K N -1.794 118.828 120.400 0.370 0.000 2.367 102 K HA 0.065 4.573 4.320 0.313 0.000 0.194 102 K C -0.141 176.678 176.600 0.365 0.000 1.027 102 K CA -0.852 55.695 56.287 0.433 0.000 1.075 102 K CB 0.796 33.666 32.500 0.617 0.000 0.845 102 K HN -0.400 7.917 8.250 0.427 0.189 0.529 103 G N 0.066 109.051 108.800 0.307 0.000 2.919 103 G HA2 -0.311 3.674 3.960 0.041 0.000 0.225 103 G HA3 -0.311 3.594 3.960 -0.092 0.000 0.225 103 G C -1.624 173.133 174.900 -0.238 0.000 1.117 103 G CA -0.183 44.932 45.100 0.025 0.000 1.033 103 G HN -0.305 8.002 8.290 0.353 0.195 0.532 104 F N -2.600 117.411 119.950 0.101 0.000 2.754 104 F HA 0.115 4.676 4.527 0.057 0.000 0.320 104 F C -1.239 174.601 175.800 0.067 0.000 1.156 104 F CA -1.284 56.765 58.000 0.081 0.000 0.950 104 F CB 4.424 43.485 39.000 0.101 0.000 1.388 104 F HN -0.878 7.621 8.300 0.332 0.000 0.485 105 K N 1.223 121.780 120.400 0.261 0.000 2.159 105 K HA 0.364 4.759 4.320 0.124 0.000 0.266 105 K C -1.836 174.845 176.600 0.136 0.000 0.975 105 K CA -1.497 54.879 56.287 0.149 0.000 0.865 105 K CB 1.834 34.392 32.500 0.096 0.000 1.087 105 K HN 0.055 8.500 8.250 0.325 0.000 0.446 106 V N 5.885 125.862 119.914 0.104 0.000 2.448 106 V HA 0.414 4.722 4.120 0.085 -0.137 0.295 106 V C -0.605 175.520 176.094 0.052 0.000 1.025 106 V CA -1.152 61.199 62.300 0.085 0.000 0.859 106 V CB 1.255 33.134 31.823 0.093 0.000 0.988 106 V HN 0.351 8.598 8.190 0.094 0.000 0.431 107 E N 7.485 127.706 120.200 0.034 0.000 2.266 107 E HA 0.440 4.795 4.350 0.009 0.000 0.268 107 E C -1.377 175.212 176.600 -0.019 0.000 0.879 107 E CA -2.005 54.398 56.400 0.006 0.000 0.762 107 E CB 3.679 33.377 29.700 -0.004 0.000 1.199 107 E HN 0.621 9.003 8.360 0.037 0.000 0.422 108 T N 0.044 114.573 114.554 -0.042 0.000 2.807 108 T HA 0.433 4.828 4.350 -0.112 -0.112 0.279 108 T C -1.027 173.553 174.700 -0.201 0.000 0.993 108 T CA -1.298 60.744 62.100 -0.097 0.000 0.970 108 T CB 1.676 70.541 68.868 -0.006 0.000 0.950 108 T HN 0.276 8.497 8.240 -0.031 0.000 0.441 109 D N 6.327 126.482 120.400 -0.408 0.000 2.629 109 D HA 0.516 4.999 4.640 -0.263 0.000 0.250 109 D C -1.776 174.145 176.300 -0.631 0.000 1.126 109 D CA -0.621 53.133 54.000 -0.410 0.000 0.852 109 D CB 3.073 43.663 40.800 -0.350 0.000 1.335 109 D HN 0.530 8.562 8.370 -0.562 0.000 0.518 110 M N 0.000 119.383 119.600 -0.361 0.000 2.572 110 M HA 0.000 4.424 4.480 -0.333 -0.144 0.227 110 M CA 0.000 55.142 55.300 -0.263 0.000 0.988 110 M CB 0.000 32.528 32.600 -0.121 0.000 1.302 110 M HN 0.000 8.149 8.290 -0.235 0.000 0.411