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 2zkq_1_s DATA FIRST_RESID 43 DATA SEQUENCE RRLNRGLRRK QHSLLKRLRK AKKEAPPMEK PEVVKTHLRD MIILPEMVGS DATA SEQUENCE MVGVYNGKTF NQVEIKPEMI GHYLGEFSIT YKPVKHGR 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 43 R HA 0.000 4.340 4.340 0.000 0.000 0.208 43 R C 0.000 176.327 176.300 0.045 0.000 0.893 43 R CA 0.000 56.128 56.100 0.047 0.000 0.921 43 R CB 0.000 30.360 30.300 0.099 0.000 0.687 44 R N 1.052 121.579 120.500 0.044 0.000 2.288 44 R HA 0.458 4.798 4.340 0.000 0.000 0.326 44 R C 0.189 176.533 176.300 0.075 0.000 0.959 44 R CA -0.295 55.831 56.100 0.043 0.000 0.834 44 R CB 0.326 30.640 30.300 0.024 0.000 1.157 44 R HN 0.696 8.966 8.270 0.000 0.000 0.470 45 L N 2.322 123.590 121.223 0.075 0.000 2.027 45 L HA -0.041 4.299 4.340 0.000 0.000 0.206 45 L C 0.454 177.371 176.870 0.078 0.000 1.074 45 L CA 0.747 55.641 54.840 0.091 0.000 0.745 45 L CB -0.357 41.736 42.059 0.057 0.000 0.898 45 L HN 0.775 9.005 8.230 0.000 0.000 0.433 46 N N -0.091 118.640 118.700 0.052 0.000 4.095 46 N HA -0.209 4.531 4.740 0.000 0.000 0.258 46 N C -0.169 175.364 175.510 0.038 0.000 0.898 46 N CA 1.058 54.134 53.050 0.043 0.000 0.984 46 N CB -0.435 38.081 38.487 0.049 0.000 0.928 46 N HN 0.271 8.651 8.380 0.000 0.000 0.560 47 R N 0.020 120.540 120.500 0.034 0.000 2.589 47 R HA 0.620 4.960 4.340 0.000 0.000 0.293 47 R C 0.397 176.716 176.300 0.031 0.000 0.963 47 R CA -0.056 56.061 56.100 0.028 0.000 0.905 47 R CB 1.301 31.613 30.300 0.021 0.000 1.144 47 R HN 1.010 9.280 8.270 0.000 0.000 0.459 48 G N 3.323 112.138 108.800 0.025 0.000 2.531 48 G HA2 -0.216 3.744 3.960 0.000 0.000 0.283 48 G HA3 -0.216 3.744 3.960 0.000 0.000 0.283 48 G C -0.165 174.754 174.900 0.032 0.000 1.068 48 G CA -0.482 44.633 45.100 0.024 0.000 1.273 48 G HN 0.578 8.868 8.290 0.000 0.000 0.532 49 L N 1.469 122.705 121.223 0.022 0.000 2.745 49 L HA 0.057 4.397 4.340 0.000 0.000 0.273 49 L C 1.684 178.563 176.870 0.016 0.000 1.156 49 L CA 0.274 55.126 54.840 0.019 0.000 0.982 49 L CB 0.017 42.052 42.059 -0.040 0.000 1.295 49 L HN 0.444 8.674 8.230 0.000 0.000 0.483 50 R N 4.595 125.133 120.500 0.062 0.000 2.641 50 R HA 0.364 4.704 4.340 0.000 0.000 0.269 50 R C -0.145 176.191 176.300 0.060 0.000 1.074 50 R CA -0.425 55.716 56.100 0.069 0.000 1.133 50 R CB 0.638 30.998 30.300 0.100 0.000 1.029 50 R HN 0.532 8.802 8.270 0.000 0.000 0.488 51 R N 1.138 121.673 120.500 0.060 0.000 2.564 51 R HA 0.311 4.651 4.340 0.000 0.000 0.284 51 R C -1.387 174.968 176.300 0.091 0.000 1.031 51 R CA -1.214 54.923 56.100 0.062 0.000 0.904 51 R CB 0.943 31.262 30.300 0.031 0.000 1.199 51 R HN 0.262 8.532 8.270 0.000 0.000 0.443 52 K N 2.090 122.567 120.400 0.128 0.000 2.416 52 K HA 0.005 4.325 4.320 0.000 0.000 0.283 52 K C 1.108 177.812 176.600 0.174 0.000 1.037 52 K CA -0.093 56.319 56.287 0.207 0.000 0.995 52 K CB 1.001 33.691 32.500 0.317 0.000 0.938 52 K HN 0.638 8.888 8.250 0.000 0.000 0.475 53 Q N 3.465 123.337 119.800 0.121 0.000 2.050 53 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 53 Q C 0.170 176.231 176.000 0.100 0.000 0.980 53 Q CA 1.446 57.288 55.803 0.065 0.000 0.840 53 Q CB -0.071 28.670 28.738 0.005 0.000 0.898 53 Q HN 0.708 8.978 8.270 0.000 0.000 0.424 54 H N -1.209 117.875 119.070 0.024 0.000 1.454 54 H HA -0.239 4.316 4.556 0.000 0.000 0.097 54 H C 1.382 176.721 175.328 0.018 0.000 2.877 54 H CA 1.329 57.392 56.048 0.025 0.000 1.894 54 H CB -0.819 28.967 29.762 0.040 0.000 2.250 54 H HN 0.369 8.649 8.280 0.000 0.000 0.958 55 S N 0.075 115.905 115.700 0.216 0.000 2.383 55 S HA -0.116 4.354 4.470 0.000 0.000 0.227 55 S C 2.137 176.786 174.600 0.083 0.000 1.026 55 S CA 1.067 59.329 58.200 0.103 0.000 0.981 55 S CB -0.224 63.025 63.200 0.082 0.000 0.818 55 S HN 0.366 8.676 8.310 0.000 0.000 0.472 56 L N 1.836 123.121 121.223 0.104 0.000 1.976 56 L HA 0.029 4.369 4.340 0.000 0.000 0.209 56 L C 2.078 178.978 176.870 0.050 0.000 1.071 56 L CA 1.631 56.510 54.840 0.064 0.000 0.746 56 L CB -0.669 41.428 42.059 0.064 0.000 0.890 56 L HN 0.310 8.540 8.230 0.000 0.000 0.432 57 L N -0.898 120.362 121.223 0.061 0.000 2.027 57 L HA -0.219 4.121 4.340 0.000 0.000 0.206 57 L C 2.602 179.488 176.870 0.026 0.000 1.074 57 L CA 1.625 56.487 54.840 0.038 0.000 0.745 57 L CB -0.332 41.751 42.059 0.040 0.000 0.898 57 L HN 0.315 8.545 8.230 0.000 0.000 0.433 58 K N 0.371 120.788 120.400 0.028 0.000 2.057 58 K HA -0.247 4.073 4.320 0.000 0.000 0.207 58 K C 2.267 178.874 176.600 0.012 0.000 1.049 58 K CA 1.660 57.956 56.287 0.015 0.000 0.931 58 K CB -0.283 32.224 32.500 0.011 0.000 0.714 58 K HN 0.157 8.407 8.250 0.000 0.000 0.440 59 R N -0.043 120.467 120.500 0.017 0.000 2.092 59 R HA -0.014 4.326 4.340 0.000 0.000 0.231 59 R C 2.167 178.470 176.300 0.005 0.000 1.119 59 R CA 1.262 57.368 56.100 0.010 0.000 0.970 59 R CB -0.194 30.113 30.300 0.012 0.000 0.864 59 R HN 0.223 8.493 8.270 0.000 0.000 0.440 60 L N 0.667 121.895 121.223 0.007 0.000 2.027 60 L HA -0.180 4.160 4.340 0.000 0.000 0.206 60 L C 2.713 179.582 176.870 -0.002 0.000 1.074 60 L CA 1.739 56.580 54.840 0.001 0.000 0.745 60 L CB -0.533 41.527 42.059 0.001 0.000 0.898 60 L HN 0.293 8.523 8.230 0.000 0.000 0.433 61 R N -0.073 120.427 120.500 0.000 0.000 2.096 61 R HA -0.129 4.211 4.340 0.000 0.000 0.235 61 R C 2.066 178.364 176.300 -0.003 0.000 1.127 61 R CA 0.874 56.973 56.100 -0.002 0.000 0.968 61 R CB -0.401 29.898 30.300 -0.001 0.000 0.861 61 R HN 0.124 8.394 8.270 0.000 0.000 0.440 62 K N 1.104 121.503 120.400 -0.002 0.000 2.147 62 K HA 0.015 4.335 4.320 0.000 0.000 0.205 62 K C 2.186 178.784 176.600 -0.004 0.000 1.049 62 K CA 1.457 57.742 56.287 -0.003 0.000 0.936 62 K CB -0.442 32.057 32.500 -0.002 0.000 0.722 62 K HN 0.360 8.610 8.250 0.000 0.000 0.446 63 A N 1.631 124.448 122.820 -0.005 0.000 1.902 63 A HA -0.200 4.120 4.320 0.000 0.000 0.217 63 A C 2.252 179.831 177.584 -0.007 0.000 1.181 63 A CA 1.891 53.924 52.037 -0.007 0.000 0.623 63 A CB -0.357 18.638 19.000 -0.009 0.000 0.818 63 A HN 0.317 8.467 8.150 0.000 0.000 0.443 64 K N -0.116 120.280 120.400 -0.007 0.000 2.057 64 K HA -0.119 4.201 4.320 0.000 0.000 0.206 64 K C 1.909 178.505 176.600 -0.006 0.000 1.050 64 K CA 1.623 57.906 56.287 -0.007 0.000 0.935 64 K CB -0.147 32.349 32.500 -0.007 0.000 0.715 64 K HN 0.421 8.671 8.250 0.000 0.000 0.439 65 K N 0.492 120.889 120.400 -0.005 0.000 2.283 65 K HA -0.152 4.168 4.320 0.000 0.000 0.202 65 K C 1.895 178.492 176.600 -0.005 0.000 1.048 65 K CA 1.082 57.366 56.287 -0.005 0.000 0.948 65 K CB 0.045 32.543 32.500 -0.004 0.000 0.742 65 K HN 0.294 8.544 8.250 0.000 0.000 0.458 66 E N 0.701 120.898 120.200 -0.005 0.000 2.097 66 E HA -0.172 4.178 4.350 0.000 0.000 0.196 66 E C 0.236 176.833 176.600 -0.005 0.000 1.000 66 E CA 1.151 57.547 56.400 -0.006 0.000 0.804 66 E CB 0.163 29.860 29.700 -0.006 0.000 0.740 66 E HN 0.303 8.663 8.360 0.000 0.000 0.454 67 A N 0.005 122.822 122.820 -0.006 0.000 2.475 67 A HA 0.584 4.904 4.320 0.000 0.000 0.281 67 A C -2.629 174.952 177.584 -0.005 0.000 1.263 67 A CA -1.431 50.602 52.037 -0.005 0.000 0.776 67 A CB 1.114 20.111 19.000 -0.005 0.000 1.347 67 A HN -0.003 8.147 8.150 0.000 0.000 0.443 68 P HA 0.299 4.719 4.420 0.000 0.000 0.272 68 P C -2.669 174.628 177.300 -0.005 0.000 1.230 68 P CA -1.333 61.764 63.100 -0.005 0.000 0.788 68 P CB -0.814 30.883 31.700 -0.004 0.000 0.949 69 P HA 0.015 4.435 4.420 0.000 0.000 0.247 69 P C 0.141 177.438 177.300 -0.006 0.000 1.141 69 P CA 1.323 64.420 63.100 -0.006 0.000 0.858 69 P CB -0.307 31.389 31.700 -0.006 0.000 0.804 70 M N -0.026 119.570 119.600 -0.007 0.000 1.411 70 M HA 0.031 4.511 4.480 0.000 0.000 0.524 70 M C 0.070 176.365 176.300 -0.007 0.000 2.222 70 M CA -0.331 54.965 55.300 -0.007 0.000 0.533 70 M CB 0.194 32.790 32.600 -0.006 0.000 3.988 70 M HN 0.131 8.421 8.290 0.000 0.000 0.651 71 E N 3.639 123.835 120.200 -0.007 0.000 2.481 71 E HA 0.054 4.404 4.350 0.000 0.000 0.263 71 E C -1.187 175.408 176.600 -0.009 0.000 0.992 71 E CA 0.582 56.977 56.400 -0.008 0.000 0.938 71 E CB 0.566 30.262 29.700 -0.007 0.000 0.933 71 E HN 0.320 8.680 8.360 0.000 0.000 0.453 72 K N 3.849 124.243 120.400 -0.010 0.000 2.498 72 K HA 0.499 4.819 4.320 0.000 0.000 0.254 72 K C -2.764 173.828 176.600 -0.013 0.000 0.933 72 K CA -1.875 54.405 56.287 -0.012 0.000 0.806 72 K CB 1.609 34.101 32.500 -0.014 0.000 1.301 72 K HN 0.204 8.454 8.250 0.000 0.000 0.432 73 P HA -0.004 4.416 4.420 0.000 0.000 0.267 73 P C -0.913 176.377 177.300 -0.017 0.000 1.205 73 P CA 0.016 63.106 63.100 -0.016 0.000 0.765 73 P CB 0.821 32.510 31.700 -0.018 0.000 0.828 74 E N 2.789 122.979 120.200 -0.017 0.000 2.257 74 E HA 0.292 4.642 4.350 0.000 0.000 0.278 74 E C -0.575 176.013 176.600 -0.020 0.000 1.049 74 E CA -0.480 55.911 56.400 -0.016 0.000 0.876 74 E CB 0.131 29.823 29.700 -0.013 0.000 1.035 74 E HN 0.263 8.623 8.360 0.000 0.000 0.419 75 V N 2.544 122.446 119.914 -0.020 0.000 3.605 75 V HA -0.232 3.888 4.120 0.000 0.000 0.515 75 V C -0.737 175.334 176.094 -0.037 0.000 0.682 75 V CA 0.553 62.839 62.300 -0.024 0.000 2.069 75 V CB -0.726 31.083 31.823 -0.023 0.000 2.488 75 V HN 0.521 8.711 8.190 0.000 0.000 0.512 76 V N 5.470 125.360 119.914 -0.040 0.000 2.445 76 V HA 0.391 4.511 4.120 0.000 0.000 0.283 76 V C 0.211 176.260 176.094 -0.075 0.000 1.014 76 V CA -1.019 61.249 62.300 -0.054 0.000 0.852 76 V CB 1.906 33.709 31.823 -0.032 0.000 1.021 76 V HN 0.957 9.147 8.190 0.000 0.000 0.435 77 K N 1.509 121.809 120.400 -0.166 0.000 2.368 77 K HA 0.458 4.778 4.320 0.000 0.000 0.282 77 K C -0.302 176.184 176.600 -0.189 0.000 1.035 77 K CA 0.055 56.164 56.287 -0.298 0.000 0.973 77 K CB 1.535 33.542 32.500 -0.821 0.000 0.957 77 K HN 0.505 8.755 8.250 0.000 0.000 0.474 78 T N 1.282 115.817 114.554 -0.032 0.000 2.916 78 T HA 0.246 4.596 4.350 0.000 0.000 0.305 78 T C 0.235 174.982 174.700 0.078 0.000 1.119 78 T CA -0.650 61.468 62.100 0.030 0.000 1.008 78 T CB 0.911 69.804 68.868 0.041 0.000 1.129 78 T HN 0.625 8.865 8.240 0.000 0.000 0.480 79 H N 2.676 121.795 119.070 0.081 0.000 2.544 79 H HA 0.225 4.781 4.556 0.000 0.000 0.269 79 H C 0.745 176.067 175.328 -0.009 0.000 0.970 79 H CA 0.478 56.552 56.048 0.044 0.000 1.219 79 H CB 0.409 30.136 29.762 -0.059 0.000 1.421 79 H HN 0.328 8.608 8.280 0.000 0.000 0.555 80 L N 2.358 123.597 121.223 0.027 0.000 2.388 80 L HA 0.052 4.392 4.340 0.000 0.000 0.252 80 L C 1.465 178.376 176.870 0.067 0.000 1.357 80 L CA 0.038 54.869 54.840 -0.015 0.000 1.214 80 L CB -0.008 42.032 42.059 -0.031 0.000 1.392 80 L HN 0.073 8.303 8.230 0.000 0.000 0.432 81 R N 0.170 120.725 120.500 0.092 0.000 2.115 81 R HA -0.129 4.211 4.340 0.000 0.000 0.230 81 R C 1.084 177.473 176.300 0.149 0.000 1.111 81 R CA 1.171 57.342 56.100 0.118 0.000 0.976 81 R CB 0.008 30.371 30.300 0.104 0.000 0.870 81 R HN 0.526 8.796 8.270 0.000 0.000 0.445 82 D N 0.521 121.000 120.400 0.133 0.000 2.219 82 D HA -0.105 4.535 4.640 0.000 0.000 0.205 82 D C 0.937 177.401 176.300 0.273 0.000 0.970 82 D CA 0.689 54.793 54.000 0.174 0.000 0.851 82 D CB -0.016 40.859 40.800 0.125 0.000 0.943 82 D HN 0.142 8.512 8.370 0.000 0.000 0.488 83 M N 0.886 120.598 119.600 0.186 0.000 2.250 83 M HA 0.049 4.529 4.480 0.000 0.000 0.325 83 M C -0.222 176.142 176.300 0.106 0.000 1.084 83 M CA 0.212 55.596 55.300 0.140 0.000 1.161 83 M CB 0.877 33.528 32.600 0.085 0.000 1.481 83 M HN -0.079 8.211 8.290 0.000 0.000 0.449 84 I N 4.479 125.026 120.570 -0.039 0.000 2.392 84 I HA 0.342 4.512 4.170 0.000 0.000 0.295 84 I C -0.734 175.310 176.117 -0.121 0.000 0.985 84 I CA -0.825 60.322 61.300 -0.255 0.000 1.221 84 I CB 0.968 38.742 38.000 -0.377 0.000 1.366 84 I HN 0.648 8.858 8.210 0.000 0.000 0.467 85 I N 7.774 128.281 120.570 -0.105 0.000 2.496 85 I HA 0.161 4.331 4.170 0.000 0.000 0.285 85 I C -0.310 175.769 176.117 -0.063 0.000 1.080 85 I CA 0.027 61.293 61.300 -0.056 0.000 1.404 85 I CB 0.548 38.528 38.000 -0.032 0.000 1.403 85 I HN 0.422 8.632 8.210 0.000 0.000 0.539 86 L N 7.904 129.099 121.223 -0.046 0.000 2.323 86 L HA 0.419 4.759 4.340 0.000 0.000 0.265 86 L C -1.453 175.398 176.870 -0.031 0.000 1.012 86 L CA -1.664 53.153 54.840 -0.039 0.000 0.820 86 L CB 2.019 44.060 42.059 -0.030 0.000 1.334 86 L HN 0.337 8.567 8.230 0.000 0.000 0.427 87 P HA -0.195 4.225 4.420 0.000 0.000 0.217 87 P C 0.730 178.018 177.300 -0.020 0.000 1.148 87 P CA 1.436 64.523 63.100 -0.021 0.000 0.828 87 P CB 0.365 32.054 31.700 -0.017 0.000 0.783 88 E N -0.227 119.962 120.200 -0.018 0.000 2.077 88 E HA -0.125 4.225 4.350 0.000 0.000 0.193 88 E C 2.289 178.878 176.600 -0.019 0.000 0.989 88 E CA 1.342 57.732 56.400 -0.016 0.000 0.800 88 E CB -1.010 28.683 29.700 -0.012 0.000 0.746 88 E HN 0.283 8.643 8.360 0.000 0.000 0.452 89 M N 0.497 120.083 119.600 -0.023 0.000 2.213 89 M HA -0.073 4.407 4.480 0.000 0.000 0.263 89 M C 0.395 176.673 176.300 -0.037 0.000 1.062 89 M CA 0.426 55.709 55.300 -0.029 0.000 1.105 89 M CB -0.207 32.372 32.600 -0.035 0.000 1.385 89 M HN -0.107 8.183 8.290 0.000 0.000 0.417 90 V N 1.161 121.053 119.914 -0.036 0.000 2.814 90 V HA 0.028 4.148 4.120 0.000 0.000 0.307 90 V C 1.428 177.504 176.094 -0.031 0.000 1.089 90 V CA 1.378 63.656 62.300 -0.037 0.000 1.212 90 V CB 0.034 31.840 31.823 -0.027 0.000 0.912 90 V HN 0.818 9.008 8.190 0.000 0.000 0.497 91 G N 3.171 111.950 108.800 -0.034 0.000 2.299 91 G HA2 -0.275 3.685 3.960 0.000 0.000 0.237 91 G HA3 -0.275 3.685 3.960 0.000 0.000 0.237 91 G C 0.527 175.410 174.900 -0.029 0.000 1.027 91 G CA 0.604 45.688 45.100 -0.027 0.000 0.619 91 G HN 1.339 9.629 8.290 0.000 0.000 0.513 92 S N -0.270 115.411 115.700 -0.033 0.000 2.625 92 S HA 0.707 5.177 4.470 0.000 0.000 0.262 92 S C 0.402 174.979 174.600 -0.038 0.000 1.223 92 S CA 0.545 58.727 58.200 -0.030 0.000 0.993 92 S CB 1.403 64.586 63.200 -0.028 0.000 1.051 92 S HN 1.137 9.447 8.310 0.000 0.000 0.562 93 M N 1.888 121.468 119.600 -0.032 0.000 1.956 93 M HA 0.403 4.883 4.480 0.000 0.000 0.256 93 M C -1.909 174.375 176.300 -0.027 0.000 0.869 93 M CA -0.476 54.803 55.300 -0.034 0.000 0.886 93 M CB 0.849 33.435 32.600 -0.023 0.000 1.739 93 M HN 0.533 8.823 8.290 0.000 0.000 0.381 94 V N 2.648 122.543 119.914 -0.031 0.000 2.583 94 V HA 0.614 4.734 4.120 0.000 0.000 0.287 94 V C 0.829 176.930 176.094 0.012 0.000 1.051 94 V CA -0.370 61.923 62.300 -0.012 0.000 1.010 94 V CB 1.402 33.220 31.823 -0.009 0.000 0.988 94 V HN 0.851 9.041 8.190 0.000 0.000 0.478 95 G N 3.390 112.213 108.800 0.038 0.000 2.335 95 G HA2 0.587 4.547 3.960 0.000 0.000 0.316 95 G HA3 0.587 4.547 3.960 0.000 0.000 0.316 95 G C -0.538 174.483 174.900 0.201 0.000 1.129 95 G CA -0.354 44.809 45.100 0.105 0.000 0.899 95 G HN 0.877 9.167 8.290 0.000 0.000 0.448 96 V N 0.821 120.853 119.914 0.197 0.000 2.732 96 V HA 0.653 4.773 4.120 0.000 0.000 0.310 96 V C -0.731 175.451 176.094 0.147 0.000 1.053 96 V CA -1.610 60.808 62.300 0.195 0.000 0.957 96 V CB 1.555 33.452 31.823 0.123 0.000 1.018 96 V HN 0.573 8.763 8.190 0.000 0.000 0.452 97 Y N 2.982 123.179 120.300 -0.172 0.000 2.313 97 Y HA 0.463 5.013 4.550 0.000 0.000 0.332 97 Y C 0.705 176.408 175.900 -0.327 0.000 1.071 97 Y CA -0.441 57.299 58.100 -0.601 0.000 1.169 97 Y CB 1.018 38.995 38.460 -0.805 0.000 1.192 97 Y HN 0.929 9.209 8.280 0.000 0.000 0.487 98 N N 1.884 120.146 118.700 -0.730 0.000 2.379 98 N HA 0.185 4.925 4.740 0.000 0.000 0.284 98 N C 1.100 176.153 175.510 -0.762 0.000 1.330 98 N CA -0.072 52.658 53.050 -0.534 0.000 0.933 98 N CB 0.112 38.331 38.487 -0.445 0.000 1.078 98 N HN 0.834 9.214 8.380 0.000 0.000 0.490 99 G N -0.128 108.333 108.800 -0.565 0.000 2.453 99 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 99 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 99 G C 1.219 175.615 174.900 -0.840 0.000 1.147 99 G CA 0.664 45.450 45.100 -0.524 0.000 0.802 99 G HN 0.334 8.624 8.290 0.000 0.000 0.535 100 K N -0.908 119.074 120.400 -0.697 0.000 2.021 100 K HA 0.151 4.471 4.320 0.000 0.000 0.205 100 K C 1.150 177.405 176.600 -0.574 0.000 1.047 100 K CA 1.109 57.101 56.287 -0.491 0.000 0.943 100 K CB -0.052 32.269 32.500 -0.297 0.000 0.725 100 K HN 0.245 8.495 8.250 0.000 0.000 0.439 101 T N -1.447 112.674 114.554 -0.722 0.000 2.696 101 T HA 0.508 4.858 4.350 0.000 0.000 0.291 101 T C -1.719 172.639 174.700 -0.570 0.000 1.095 101 T CA -0.854 60.993 62.100 -0.422 0.000 1.026 101 T CB 0.601 69.377 68.868 -0.153 0.000 1.390 101 T HN -0.072 8.168 8.240 0.000 0.000 0.513 102 F N 2.582 122.560 119.950 0.046 0.000 2.458 102 F HA 0.517 5.044 4.527 0.000 0.000 0.336 102 F C 0.712 176.517 175.800 0.009 0.000 1.114 102 F CA -0.759 57.275 58.000 0.058 0.000 0.987 102 F CB 1.438 40.477 39.000 0.065 0.000 1.130 102 F HN 0.399 8.699 8.300 0.000 0.000 0.458 103 N N 2.577 121.366 118.700 0.147 0.000 2.314 103 N HA 0.238 4.978 4.740 0.000 0.000 0.304 103 N C -1.322 174.242 175.510 0.090 0.000 1.073 103 N CA -0.591 52.510 53.050 0.085 0.000 0.822 103 N CB 1.387 39.897 38.487 0.038 0.000 1.280 103 N HN 0.693 9.073 8.380 0.000 0.000 0.489 104 Q N 1.451 121.288 119.800 0.062 0.000 2.293 104 Q HA 0.291 4.631 4.340 0.000 0.000 0.263 104 Q C -0.779 175.237 176.000 0.025 0.000 1.002 104 Q CA -0.214 55.613 55.803 0.040 0.000 0.910 104 Q CB 1.540 30.293 28.738 0.025 0.000 1.185 104 Q HN 0.286 8.556 8.270 0.000 0.000 0.401 105 V N 3.079 122.994 119.914 0.002 0.000 2.380 105 V HA 0.147 4.267 4.120 0.000 0.000 0.286 105 V C -0.241 175.803 176.094 -0.083 0.000 1.015 105 V CA -0.715 61.561 62.300 -0.039 0.000 0.834 105 V CB 1.457 33.237 31.823 -0.073 0.000 1.009 105 V HN 0.734 8.924 8.190 0.000 0.000 0.428 106 E N 4.604 124.762 120.200 -0.069 0.000 2.324 106 E HA 0.213 4.563 4.350 0.000 0.000 0.271 106 E C -0.707 175.816 176.600 -0.129 0.000 1.028 106 E CA -0.393 55.963 56.400 -0.073 0.000 0.890 106 E CB 0.920 30.596 29.700 -0.041 0.000 1.004 106 E HN 0.526 8.886 8.360 0.000 0.000 0.431 107 I N 4.838 125.330 120.570 -0.130 0.000 2.315 107 I HA 0.257 4.427 4.170 0.000 0.000 0.291 107 I C -0.792 175.265 176.117 -0.100 0.000 1.006 107 I CA -0.495 60.703 61.300 -0.170 0.000 1.265 107 I CB 0.728 38.632 38.000 -0.160 0.000 1.387 107 I HN 0.506 8.716 8.210 0.000 0.000 0.475 108 K N 8.950 129.298 120.400 -0.086 0.000 2.211 108 K HA 0.568 4.888 4.320 0.000 0.000 0.237 108 K C -1.791 174.798 176.600 -0.018 0.000 1.002 108 K CA -1.573 54.693 56.287 -0.035 0.000 0.885 108 K CB 0.457 32.952 32.500 -0.009 0.000 1.136 108 K HN 0.271 8.521 8.250 0.000 0.000 0.448 109 P HA -0.111 4.309 4.420 0.000 0.000 0.221 109 P C 0.076 177.386 177.300 0.017 0.000 1.150 109 P CA 1.290 64.391 63.100 0.001 0.000 0.800 109 P CB 0.381 32.081 31.700 -0.001 0.000 0.787 110 E N 0.272 120.493 120.200 0.034 0.000 2.107 110 E HA -0.102 4.248 4.350 0.000 0.000 0.191 110 E C 2.154 178.815 176.600 0.102 0.000 0.982 110 E CA 1.160 57.595 56.400 0.059 0.000 0.809 110 E CB -0.537 29.204 29.700 0.069 0.000 0.756 110 E HN 0.343 8.703 8.360 0.000 0.000 0.459 111 M N 0.385 120.065 119.600 0.133 0.000 2.476 111 M HA 0.062 4.542 4.480 0.000 0.000 0.262 111 M C 1.171 177.593 176.300 0.203 0.000 1.079 111 M CA 0.437 55.900 55.300 0.271 0.000 1.104 111 M CB -0.011 32.694 32.600 0.176 0.000 1.409 111 M HN -0.078 8.212 8.290 0.000 0.000 0.467 112 I N 3.023 123.630 120.570 0.061 0.000 2.919 112 I HA -0.058 4.112 4.170 0.000 0.000 0.303 112 I C 1.212 177.311 176.117 -0.029 0.000 1.221 112 I CA 2.283 63.586 61.300 0.006 0.000 1.444 112 I CB 0.078 38.069 38.000 -0.016 0.000 1.331 112 I HN 0.793 9.003 8.210 0.000 0.000 0.572 113 G N 6.578 115.338 108.800 -0.066 0.000 2.313 113 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 113 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 113 G C 0.497 175.294 174.900 -0.171 0.000 1.023 113 G CA -0.060 44.951 45.100 -0.147 0.000 0.626 113 G HN 0.774 9.064 8.290 0.000 0.000 0.503 114 H N 0.375 119.457 119.070 0.021 0.000 2.790 114 H HA 0.365 4.921 4.556 0.000 0.000 0.358 114 H C 0.332 175.708 175.328 0.079 0.000 1.103 114 H CA 0.186 56.322 56.048 0.147 0.000 1.426 114 H CB 0.236 30.224 29.762 0.376 0.000 1.424 114 H HN 0.282 8.562 8.280 0.000 0.000 0.599 115 Y N 1.331 121.802 120.300 0.285 0.000 2.397 115 Y HA -0.015 4.535 4.550 0.000 0.000 0.335 115 Y C 1.203 177.251 175.900 0.247 0.000 1.213 115 Y CA -0.098 58.121 58.100 0.198 0.000 1.391 115 Y CB 0.265 38.809 38.460 0.140 0.000 1.293 115 Y HN 0.333 8.613 8.280 0.000 0.000 0.557 116 L N 2.088 123.484 121.223 0.288 0.000 2.472 116 L HA 0.203 4.543 4.340 0.000 0.000 0.273 116 L C 1.220 178.256 176.870 0.277 0.000 1.254 116 L CA 0.801 55.777 54.840 0.227 0.000 0.823 116 L CB -0.395 41.742 42.059 0.131 0.000 1.096 116 L HN 0.994 9.224 8.230 0.000 0.000 0.521 117 G N 0.183 109.136 108.800 0.255 0.000 2.645 117 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 117 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 117 G C 0.281 175.364 174.900 0.304 0.000 1.331 117 G CA 0.274 45.506 45.100 0.220 0.000 0.890 117 G HN 0.880 9.170 8.290 0.000 0.000 0.572 118 E N -2.904 117.365 120.200 0.115 0.000 4.584 118 E HA -0.305 4.045 4.350 0.000 0.000 0.282 118 E C 1.511 177.905 176.600 -0.343 0.000 0.747 118 E CA 2.217 58.572 56.400 -0.075 0.000 1.563 118 E CB -1.151 28.502 29.700 -0.077 0.000 1.779 118 E HN 0.516 8.876 8.360 0.000 0.000 0.408 119 F N 0.777 120.708 119.950 -0.030 0.000 2.569 119 F HA 0.064 4.591 4.527 0.000 0.000 0.295 119 F C 1.402 177.184 175.800 -0.030 0.000 1.115 119 F CA 0.870 58.847 58.000 -0.039 0.000 1.450 119 F CB 0.575 39.558 39.000 -0.028 0.000 1.107 119 F HN -0.092 8.208 8.300 0.000 0.000 0.563 120 S N 1.408 117.178 115.700 0.116 0.000 2.532 120 S HA 0.457 4.927 4.470 0.000 0.000 0.318 120 S C -0.516 174.072 174.600 -0.021 0.000 1.083 120 S CA -0.749 57.473 58.200 0.036 0.000 1.131 120 S CB 0.189 63.402 63.200 0.022 0.000 0.973 120 S HN -0.069 8.241 8.310 0.000 0.000 0.468 121 I N 3.733 124.279 120.570 -0.040 0.000 2.441 121 I HA 0.167 4.337 4.170 0.000 0.000 0.287 121 I C 1.508 177.583 176.117 -0.070 0.000 1.049 121 I CA -0.059 61.216 61.300 -0.041 0.000 1.381 121 I CB 0.724 38.705 38.000 -0.031 0.000 1.409 121 I HN 0.645 8.855 8.210 0.000 0.000 0.523 122 T N 5.359 119.870 114.554 -0.072 0.000 2.732 122 T HA -0.065 4.285 4.350 0.000 0.000 0.261 122 T C 0.363 174.919 174.700 -0.240 0.000 1.040 122 T CA 1.204 63.190 62.100 -0.189 0.000 1.145 122 T CB -0.198 68.529 68.868 -0.236 0.000 0.866 122 T HN 0.310 8.550 8.240 0.000 0.000 0.427 123 Y N 1.856 122.116 120.300 -0.068 0.000 2.319 123 Y HA 0.326 4.876 4.550 0.000 0.000 0.328 123 Y C 0.634 176.498 175.900 -0.059 0.000 1.133 123 Y CA -0.457 57.609 58.100 -0.057 0.000 1.265 123 Y CB 0.517 38.949 38.460 -0.046 0.000 1.218 123 Y HN -0.110 8.170 8.280 0.000 0.000 0.508 124 K N 5.462 125.910 120.400 0.081 0.000 2.234 124 K HA 0.314 4.634 4.320 0.000 0.000 0.282 124 K C -2.292 174.337 176.600 0.049 0.000 1.039 124 K CA -1.783 54.521 56.287 0.028 0.000 0.928 124 K CB 0.445 32.941 32.500 -0.006 0.000 1.039 124 K HN 0.412 8.662 8.250 0.000 0.000 0.470 125 P HA 0.121 4.541 4.420 0.000 0.000 0.276 125 P C -0.735 176.540 177.300 -0.041 0.000 1.244 125 P CA -0.570 62.523 63.100 -0.010 0.000 0.801 125 P CB 0.784 32.468 31.700 -0.028 0.000 1.006 126 V N 2.743 122.642 119.914 -0.026 0.000 2.304 126 V HA 0.214 4.334 4.120 0.000 0.000 0.269 126 V C 0.394 176.430 176.094 -0.096 0.000 1.036 126 V CA -0.115 62.160 62.300 -0.041 0.000 0.840 126 V CB -0.192 31.689 31.823 0.098 0.000 1.036 126 V HN 0.458 8.648 8.190 0.000 0.000 0.466 127 K N 4.283 124.515 120.400 -0.281 0.000 2.483 127 K HA 0.660 4.980 4.320 0.000 0.000 0.256 127 K C -0.981 175.400 176.600 -0.365 0.000 0.961 127 K CA -0.575 55.590 56.287 -0.202 0.000 0.873 127 K CB 1.667 34.085 32.500 -0.136 0.000 1.107 127 K HN 0.733 8.983 8.250 0.000 0.000 0.432 128 H N -0.517 118.551 119.070 -0.003 0.000 2.869 128 H HA 0.480 5.036 4.556 0.000 0.000 0.342 128 H C 0.428 175.754 175.328 -0.003 0.000 1.250 128 H CA -0.731 55.315 56.048 -0.003 0.000 1.217 128 H CB 1.448 31.209 29.762 -0.003 0.000 1.917 128 H HN 0.680 8.960 8.280 0.000 0.000 0.586 129 G N -0.058 108.836 108.800 0.156 0.000 2.634 129 G HA2 0.336 4.296 3.960 0.000 0.000 0.255 129 G HA3 0.336 4.296 3.960 0.000 0.000 0.255 129 G C -0.116 174.823 174.900 0.064 0.000 1.205 129 G CA -0.196 44.950 45.100 0.076 0.000 0.884 129 G HN 0.443 8.733 8.290 0.000 0.000 0.549 130 R N 0.000 120.522 120.500 0.037 0.000 2.786 130 R HA 0.000 4.340 4.340 0.000 0.000 0.208 130 R CA 0.000 56.116 56.100 0.026 0.000 0.921 130 R CB 0.000 30.311 30.300 0.018 0.000 0.687 130 R HN 0.000 8.270 8.270 0.000 0.000 0.535