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 2kwm_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTLDALTPIF RQVFDDDSIV LTRETSANDI DAWDSLSHMN LIVSLEVHYK DATA SEQUENCE IKFALGELQK LKNVGDLADL VDKKLARKLE HHHHHH 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 2 P HA 0.000 4.429 4.420 0.015 0.000 0.216 2 P C 0.000 177.323 177.300 0.038 0.000 1.155 2 P CA 0.000 63.115 63.100 0.024 0.000 0.800 2 P CB 0.000 31.716 31.700 0.027 0.000 0.726 3 T N 1.115 115.699 114.554 0.050 0.000 3.085 3 T HA -0.050 4.361 4.350 0.101 0.000 0.263 3 T C 1.238 175.974 174.700 0.060 0.000 1.127 3 T CA 0.112 62.261 62.100 0.082 0.000 1.103 3 T CB 0.402 69.335 68.868 0.108 0.000 0.921 3 T HN -0.101 8.165 8.240 0.042 0.000 0.510 4 L N 0.475 121.708 121.223 0.016 0.000 2.046 4 L HA -0.250 4.066 4.340 -0.041 0.000 0.208 4 L C 1.356 178.211 176.870 -0.024 0.000 1.077 4 L CA 2.884 57.709 54.840 -0.025 0.000 0.747 4 L CB -0.902 41.130 42.059 -0.044 0.000 0.896 4 L HN -0.116 8.067 8.230 0.013 0.055 0.432 5 D N -0.789 119.610 120.400 -0.001 0.000 2.178 5 D HA -0.186 4.446 4.640 -0.012 0.000 0.202 5 D C 1.580 177.896 176.300 0.026 0.000 0.974 5 D CA 2.487 56.489 54.000 0.004 0.000 0.841 5 D CB -0.133 40.673 40.800 0.010 0.000 0.953 5 D HN -0.592 7.782 8.370 0.007 0.000 0.478 6 A N -2.232 120.620 122.820 0.053 0.000 2.168 6 A HA -0.017 4.342 4.320 0.065 0.000 0.215 6 A C 1.060 178.703 177.584 0.099 0.000 1.152 6 A CA 1.911 53.998 52.037 0.083 0.000 0.716 6 A CB -0.110 18.964 19.000 0.123 0.000 0.794 6 A HN -0.255 7.806 8.150 0.056 0.123 0.465 7 L N -4.682 116.591 121.223 0.083 0.000 2.554 7 L HA 0.075 4.517 4.340 0.170 0.000 0.225 7 L C 1.027 177.949 176.870 0.086 0.000 1.104 7 L CA 0.462 55.367 54.840 0.108 0.000 0.866 7 L CB 0.249 42.340 42.059 0.053 0.000 1.047 7 L HN -0.571 7.503 8.230 0.048 0.184 0.468 8 T N 0.473 115.037 114.554 0.017 0.000 2.708 8 T HA -0.157 4.177 4.350 -0.027 0.000 0.266 8 T C -1.087 173.686 174.700 0.122 0.000 1.037 8 T CA 6.102 68.219 62.100 0.028 0.000 1.146 8 T CB -2.691 66.176 68.868 -0.001 0.000 0.865 8 T HN -0.653 7.477 8.240 0.005 0.113 0.435 9 P HA -0.144 4.318 4.420 0.070 0.000 0.218 9 P C 1.663 179.019 177.300 0.093 0.000 1.148 9 P CA 2.887 66.032 63.100 0.075 0.000 0.822 9 P CB -0.544 31.180 31.700 0.039 0.000 0.784 10 I N -2.971 117.674 120.570 0.126 0.000 2.252 10 I HA -0.413 3.758 4.170 0.000 0.000 0.245 10 I C 1.906 178.119 176.117 0.159 0.000 1.102 10 I CA 3.592 64.952 61.300 0.099 0.000 1.385 10 I CB -0.158 37.903 38.000 0.102 0.000 1.064 10 I HN -0.981 7.194 8.210 0.141 0.119 0.414 11 F N -0.422 119.572 119.950 0.073 0.000 2.146 11 F HA -0.340 4.349 4.527 0.270 0.000 0.298 11 F C 2.039 177.980 175.800 0.236 0.000 1.096 11 F CA 4.099 62.233 58.000 0.223 0.000 1.275 11 F CB -0.731 38.394 39.000 0.208 0.000 1.008 11 F HN -0.696 8.005 8.300 0.667 0.000 0.480 12 R N -0.581 120.105 120.500 0.311 0.000 2.083 12 R HA -0.408 4.063 4.340 0.220 0.000 0.237 12 R C 2.409 178.785 176.300 0.126 0.000 1.137 12 R CA 3.702 59.919 56.100 0.195 0.000 0.951 12 R CB -0.238 30.136 30.300 0.123 0.000 0.851 12 R HN 0.260 8.710 8.270 0.300 0.000 0.434 13 Q N -2.200 117.642 119.800 0.070 0.000 2.046 13 Q HA -0.291 4.055 4.340 0.011 0.000 0.200 13 Q C 2.317 178.283 176.000 -0.057 0.000 0.975 13 Q CA 2.838 58.643 55.803 0.003 0.000 0.836 13 Q CB 0.016 28.742 28.738 -0.019 0.000 0.896 13 Q HN -0.756 7.562 8.270 0.081 0.000 0.428 14 V N -0.749 119.086 119.914 -0.131 0.000 2.295 14 V HA -0.328 3.614 4.120 -0.297 0.000 0.246 14 V C 1.764 177.614 176.094 -0.406 0.000 1.049 14 V CA 3.773 65.867 62.300 -0.344 0.000 1.024 14 V CB 0.070 31.545 31.823 -0.580 0.000 0.648 14 V HN -0.454 7.682 8.190 -0.089 0.000 0.447 15 F N -1.668 118.219 119.950 -0.105 0.000 2.789 15 F HA -0.029 4.447 4.527 -0.084 0.000 0.300 15 F C -0.197 175.590 175.800 -0.022 0.000 1.132 15 F CA 1.147 59.111 58.000 -0.060 0.000 1.404 15 F CB 0.395 39.391 39.000 -0.007 0.000 1.114 15 F HN 0.319 8.554 8.300 0.082 0.115 0.584 16 D N -0.164 120.302 120.400 0.110 0.000 2.740 16 D HA -0.387 4.366 4.640 0.057 -0.078 0.231 16 D C -1.939 174.419 176.300 0.096 0.000 1.194 16 D CA 1.167 55.210 54.000 0.072 0.000 0.673 16 D CB -1.097 39.719 40.800 0.027 0.000 0.995 16 D HN -0.343 7.825 8.370 0.072 0.245 0.411 17 D N -2.136 118.335 120.400 0.120 0.000 2.804 17 D HA 0.080 4.763 4.640 0.070 0.000 0.209 17 D C -1.123 175.225 176.300 0.080 0.000 1.314 17 D CA -1.207 52.850 54.000 0.094 0.000 0.894 17 D CB 1.961 42.825 40.800 0.106 0.000 1.615 17 D HN -0.568 7.887 8.370 0.142 0.000 0.571 18 D N 0.354 120.787 120.400 0.055 0.000 2.398 18 D HA -0.070 4.601 4.640 0.051 0.000 0.264 18 D C 0.315 176.634 176.300 0.032 0.000 1.263 18 D CA -0.648 53.378 54.000 0.043 0.000 1.037 18 D CB 0.404 41.224 40.800 0.032 0.000 1.101 18 D HN -0.102 8.297 8.370 0.048 0.000 0.551 19 S N -3.724 111.990 115.700 0.022 0.000 3.017 19 S HA -0.360 4.114 4.470 0.008 0.000 0.283 19 S C -0.023 174.580 174.600 0.005 0.000 1.304 19 S CA 1.705 59.912 58.200 0.011 0.000 1.224 19 S CB -0.635 62.572 63.200 0.010 0.000 1.480 19 S HN 0.238 8.561 8.310 0.022 0.000 0.698 20 I N 1.077 121.655 120.570 0.014 0.000 2.953 20 I HA -0.268 3.894 4.170 -0.014 0.000 0.271 20 I C -0.645 175.459 176.117 -0.021 0.000 1.286 20 I CA 1.095 62.394 61.300 -0.001 0.000 1.449 20 I CB 0.303 38.321 38.000 0.030 0.000 1.086 20 I HN -0.378 7.703 8.210 0.029 0.146 0.483 21 V N -0.082 119.823 119.914 -0.016 0.000 3.711 21 V HA -0.361 3.742 4.120 -0.027 0.000 0.257 21 V C -0.670 175.392 176.094 -0.053 0.000 1.012 21 V CA 1.359 63.641 62.300 -0.029 0.000 1.083 21 V CB -1.985 29.825 31.823 -0.021 0.000 0.662 21 V HN -0.561 7.517 8.190 -0.003 0.110 0.393 22 L N 4.556 125.727 121.223 -0.085 0.000 2.464 22 L HA -0.069 4.205 4.340 -0.110 0.000 0.264 22 L C 0.112 176.921 176.870 -0.101 0.000 1.199 22 L CA 0.025 54.790 54.840 -0.126 0.000 0.818 22 L CB 0.989 42.903 42.059 -0.242 0.000 1.102 22 L HN -0.304 7.875 8.230 -0.086 0.000 0.473 23 T N 1.658 116.155 114.554 -0.096 0.000 2.887 23 T HA 0.309 4.619 4.350 -0.066 0.000 0.292 23 T C -0.761 173.894 174.700 -0.076 0.000 1.087 23 T CA -1.685 60.371 62.100 -0.073 0.000 1.009 23 T CB 2.487 71.321 68.868 -0.056 0.000 1.203 23 T HN -0.250 7.927 8.240 -0.105 0.000 0.518 24 R N 0.035 120.500 120.500 -0.059 0.000 2.113 24 R HA -0.380 3.926 4.340 -0.056 0.000 0.244 24 R C 1.164 177.431 176.300 -0.056 0.000 1.142 24 R CA 3.081 59.150 56.100 -0.053 0.000 0.953 24 R CB -0.028 30.249 30.300 -0.038 0.000 0.860 24 R HN 0.434 8.674 8.270 -0.050 0.000 0.438 25 E N -3.063 117.104 120.200 -0.054 0.000 2.306 25 E HA -0.155 4.162 4.350 -0.055 0.000 0.277 25 E C 0.450 177.005 176.600 -0.074 0.000 0.826 25 E CA 1.539 57.904 56.400 -0.058 0.000 1.583 25 E CB -0.512 29.156 29.700 -0.053 0.000 1.089 25 E HN -0.115 8.212 8.360 -0.051 0.002 0.580 26 T N -2.300 112.207 114.554 -0.078 0.000 0.541 26 T HA -0.356 3.942 4.350 -0.087 0.000 0.774 26 T C -0.996 173.626 174.700 -0.131 0.000 0.992 26 T CA 2.114 64.158 62.100 -0.092 0.000 4.077 26 T CB 0.121 68.938 68.868 -0.086 0.000 2.303 26 T HN -0.016 8.183 8.240 -0.069 0.000 0.398 27 S N 0.991 116.583 115.700 -0.180 0.000 2.611 27 S HA 0.215 4.468 4.470 -0.361 0.000 0.268 27 S C -0.331 174.009 174.600 -0.433 0.000 1.156 27 S CA -0.853 57.165 58.200 -0.303 0.000 0.817 27 S CB 2.403 65.469 63.200 -0.223 0.000 1.122 27 S HN -0.133 8.087 8.310 -0.151 0.000 0.466 28 A N 2.316 124.709 122.820 -0.713 0.000 2.032 28 A HA -0.320 3.423 4.320 -0.962 0.000 0.221 28 A C 1.397 178.804 177.584 -0.296 0.000 1.165 28 A CA 2.963 54.531 52.037 -0.783 0.000 0.645 28 A CB -0.253 18.194 19.000 -0.920 0.000 0.807 28 A HN 0.774 8.488 8.150 -0.726 0.000 0.453 29 N N -3.529 115.035 118.700 -0.227 0.000 2.244 29 N HA -0.235 4.450 4.740 -0.093 0.000 0.183 29 N C 0.304 175.764 175.510 -0.083 0.000 1.016 29 N CA 2.197 55.174 53.050 -0.121 0.000 0.866 29 N CB -0.579 37.844 38.487 -0.106 0.000 0.980 29 N HN -0.158 8.034 8.380 -0.266 0.028 0.430 30 D N -2.316 118.024 120.400 -0.099 0.000 2.349 30 D HA -0.001 4.611 4.640 -0.047 0.000 0.215 30 D C -0.971 175.309 176.300 -0.033 0.000 1.016 30 D CA 0.369 54.332 54.000 -0.062 0.000 0.870 30 D CB 0.905 41.662 40.800 -0.071 0.000 0.917 30 D HN -0.213 7.924 8.370 -0.146 0.146 0.524 31 I N 0.576 121.137 120.570 -0.015 0.000 2.411 31 I HA 0.073 4.261 4.170 0.030 0.000 0.284 31 I C -0.898 175.302 176.117 0.137 0.000 1.012 31 I CA -2.314 59.026 61.300 0.068 0.000 1.119 31 I CB 0.858 38.966 38.000 0.181 0.000 1.261 31 I HN -0.760 7.218 8.210 -0.062 0.195 0.448 32 D N 8.377 128.842 120.400 0.109 0.000 2.137 32 D HA -0.238 4.472 4.640 0.117 0.000 0.202 32 D C 1.029 177.444 176.300 0.190 0.000 0.970 32 D CA 2.181 56.256 54.000 0.125 0.000 0.837 32 D CB 0.448 41.296 40.800 0.080 0.000 0.981 32 D HN 0.428 8.842 8.370 0.072 0.000 0.475 33 A N -2.230 120.712 122.820 0.202 0.000 2.216 33 A HA -0.202 4.236 4.320 0.196 0.000 0.214 33 A C 0.365 178.182 177.584 0.388 0.000 1.160 33 A CA 1.200 53.393 52.037 0.261 0.000 0.725 33 A CB -1.119 18.063 19.000 0.303 0.000 0.784 33 A HN -0.039 8.204 8.150 0.154 0.000 0.472 34 W N -1.325 120.107 121.300 0.220 0.000 2.248 34 W HA -0.365 4.580 4.660 0.475 0.000 0.328 34 W C -1.455 175.193 176.519 0.214 0.000 1.251 34 W CA 2.197 59.708 57.345 0.276 0.000 1.178 34 W CB 0.155 29.712 29.460 0.162 0.000 1.167 34 W HN -0.847 7.419 8.180 0.460 0.190 0.460 35 D N -6.834 113.845 120.400 0.465 0.000 10.092 35 D HA -0.236 4.561 4.640 0.261 0.000 0.312 35 D C 0.578 177.028 176.300 0.250 0.000 2.843 35 D CA 0.990 55.154 54.000 0.273 0.000 2.551 35 D CB 0.082 40.965 40.800 0.138 0.000 1.086 35 D HN -0.471 8.232 8.370 0.555 0.000 0.830 36 S N 1.531 117.372 115.700 0.236 0.000 2.440 36 S HA -0.269 4.371 4.470 0.283 0.000 0.238 36 S C 2.074 176.742 174.600 0.113 0.000 1.010 36 S CA 3.093 61.405 58.200 0.188 0.000 0.972 36 S CB 0.093 63.352 63.200 0.098 0.000 0.774 36 S HN 0.264 8.697 8.310 0.204 0.000 0.501 37 L N -1.181 120.080 121.223 0.064 0.000 2.046 37 L HA -0.244 4.106 4.340 0.017 0.000 0.208 37 L C 1.928 178.773 176.870 -0.041 0.000 1.077 37 L CA 2.642 57.490 54.840 0.013 0.000 0.747 37 L CB -0.601 41.460 42.059 0.003 0.000 0.896 37 L HN -0.141 8.091 8.230 0.078 0.045 0.432 38 S N -2.433 113.210 115.700 -0.096 0.000 2.496 38 S HA -0.105 4.227 4.470 -0.230 0.000 0.224 38 S C 1.676 176.087 174.600 -0.316 0.000 0.996 38 S CA 1.702 59.756 58.200 -0.244 0.000 0.927 38 S CB -0.392 62.601 63.200 -0.344 0.000 0.774 38 S HN -0.525 7.751 8.310 -0.057 0.000 0.524 39 H N 4.902 123.785 119.070 -0.313 0.000 2.353 39 H HA -0.285 3.958 4.556 -0.521 0.000 0.300 39 H C 1.829 177.064 175.328 -0.154 0.000 1.090 39 H CA 4.258 60.139 56.048 -0.279 0.000 1.327 39 H CB 0.142 29.919 29.762 0.025 0.000 1.383 39 H HN -0.420 7.697 8.280 -0.025 0.148 0.508 40 M N -2.704 116.937 119.600 0.068 0.000 2.117 40 M HA -0.482 4.071 4.480 0.122 0.000 0.262 40 M C 1.945 178.201 176.300 -0.074 0.000 1.065 40 M CA 4.295 59.620 55.300 0.041 0.000 1.114 40 M CB -0.140 32.485 32.600 0.041 0.000 1.361 40 M HN -0.557 7.776 8.290 0.086 0.008 0.408 41 N N -0.066 118.551 118.700 -0.138 0.000 2.223 41 N HA -0.291 4.379 4.740 -0.117 0.000 0.185 41 N C 2.277 177.645 175.510 -0.236 0.000 1.016 41 N CA 2.632 55.579 53.050 -0.172 0.000 0.863 41 N CB -0.131 38.233 38.487 -0.206 0.000 0.983 41 N HN -0.543 7.754 8.380 -0.139 0.000 0.429 42 L N 0.704 121.714 121.223 -0.355 0.000 2.046 42 L HA -0.295 3.780 4.340 -0.443 0.000 0.208 42 L C 1.414 178.118 176.870 -0.277 0.000 1.077 42 L CA 2.972 57.550 54.840 -0.437 0.000 0.747 42 L CB 0.040 41.697 42.059 -0.671 0.000 0.896 42 L HN -0.236 7.653 8.230 -0.380 0.113 0.432 43 I N -1.316 119.116 120.570 -0.229 0.000 2.226 43 I HA -0.589 3.513 4.170 -0.115 0.000 0.245 43 I C 1.725 177.853 176.117 0.017 0.000 1.100 43 I CA 4.475 65.720 61.300 -0.092 0.000 1.374 43 I CB -0.107 37.877 38.000 -0.025 0.000 1.057 43 I HN -0.648 7.402 8.210 -0.267 0.000 0.413 44 V N 1.063 120.972 119.914 -0.008 0.000 2.332 44 V HA -0.537 3.621 4.120 0.064 0.000 0.248 44 V C 2.245 178.364 176.094 0.041 0.000 1.055 44 V CA 4.476 66.791 62.300 0.026 0.000 1.038 44 V CB -0.372 31.446 31.823 -0.008 0.000 0.651 44 V HN -0.546 7.614 8.190 -0.050 0.000 0.450 45 S N 0.371 116.065 115.700 -0.009 0.000 2.370 45 S HA -0.320 4.163 4.470 0.022 0.000 0.226 45 S C 2.500 177.180 174.600 0.134 0.000 1.033 45 S CA 4.126 62.334 58.200 0.013 0.000 1.011 45 S CB -0.390 62.760 63.200 -0.083 0.000 0.852 45 S HN -0.610 7.659 8.310 -0.069 0.000 0.457 46 L N 1.239 122.559 121.223 0.163 0.000 2.072 46 L HA -0.289 4.353 4.340 0.502 0.000 0.205 46 L C 2.261 179.397 176.870 0.443 0.000 1.079 46 L CA 3.139 58.194 54.840 0.358 0.000 0.752 46 L CB -0.345 41.854 42.059 0.234 0.000 0.906 46 L HN -0.482 7.695 8.230 0.073 0.097 0.436 47 E N 0.454 120.847 120.200 0.321 0.000 2.058 47 E HA -0.314 4.293 4.350 0.273 -0.093 0.194 47 E C 3.152 179.858 176.600 0.178 0.000 0.997 47 E CA 3.140 59.690 56.400 0.252 0.000 0.801 47 E CB 0.020 29.828 29.700 0.181 0.000 0.746 47 E HN 0.010 8.522 8.360 0.253 0.000 0.450 48 V N -1.224 118.779 119.914 0.149 0.000 2.358 48 V HA -0.384 3.772 4.120 0.060 0.000 0.246 48 V C 1.565 177.719 176.094 0.101 0.000 1.047 48 V CA 4.027 66.385 62.300 0.096 0.000 1.035 48 V CB -0.499 31.367 31.823 0.071 0.000 0.658 48 V HN -0.114 8.165 8.190 0.149 0.000 0.452 49 H N 0.430 119.542 119.070 0.071 0.000 2.321 49 H HA -0.225 4.296 4.556 -0.057 0.000 0.300 49 H C 1.107 176.370 175.328 -0.108 0.000 1.087 49 H CA 3.317 59.355 56.048 -0.018 0.000 1.319 49 H CB 0.860 30.627 29.762 0.009 0.000 1.379 49 H HN -0.409 8.046 8.280 0.291 0.000 0.501 50 Y N -4.700 115.636 120.300 0.060 0.000 2.466 50 Y HA 0.031 4.525 4.550 -0.093 0.000 0.272 50 Y C -1.594 174.286 175.900 -0.033 0.000 1.169 50 Y CA -0.073 58.031 58.100 0.006 0.000 1.285 50 Y CB 0.461 39.008 38.460 0.144 0.000 1.078 50 Y HN -0.196 8.277 8.280 0.512 0.114 0.523 51 K N -1.281 119.166 120.400 0.079 0.000 3.419 51 K HA -0.375 4.001 4.320 0.017 -0.046 0.272 51 K C -1.697 174.902 176.600 -0.001 0.000 0.973 51 K CA 0.858 57.156 56.287 0.018 0.000 0.749 51 K CB -2.430 30.053 32.500 -0.029 0.000 1.403 51 K HN -0.455 7.648 8.250 0.093 0.203 0.456 52 I N -7.455 113.109 120.570 -0.011 0.000 3.102 52 I HA 0.348 4.435 4.170 -0.138 0.000 0.310 52 I C -2.481 173.515 176.117 -0.203 0.000 1.246 52 I CA -2.300 58.909 61.300 -0.152 0.000 0.979 52 I CB 3.407 41.245 38.000 -0.270 0.000 1.267 52 I HN -0.080 8.042 8.210 0.052 0.120 0.451 53 K N 1.933 122.156 120.400 -0.295 0.000 2.376 53 K HA 0.167 4.444 4.320 -0.072 0.000 0.257 53 K C -1.618 174.792 176.600 -0.316 0.000 0.939 53 K CA -0.716 55.455 56.287 -0.194 0.000 0.809 53 K CB 1.415 33.866 32.500 -0.082 0.000 1.121 53 K HN -0.056 8.008 8.250 -0.311 0.000 0.425 54 F N 5.039 125.007 119.950 0.030 0.000 2.397 54 F HA 0.093 4.636 4.527 0.027 0.000 0.331 54 F C -0.274 175.547 175.800 0.036 0.000 1.090 54 F CA -0.734 57.285 58.000 0.033 0.000 1.065 54 F CB 1.248 40.273 39.000 0.042 0.000 1.184 54 F HN -0.488 8.126 8.300 0.209 -0.189 0.499 55 A N 2.510 125.463 122.820 0.222 0.000 2.295 55 A HA 0.292 4.679 4.320 0.112 0.000 0.318 55 A C 0.378 178.046 177.584 0.141 0.000 1.134 55 A CA -1.317 50.803 52.037 0.137 0.000 0.827 55 A CB 1.753 20.809 19.000 0.092 0.000 1.136 55 A HN 0.004 8.305 8.150 0.252 0.000 0.493 56 L N 1.608 122.892 121.223 0.102 0.000 2.042 56 L HA -0.327 4.073 4.340 0.100 0.000 0.210 56 L C 2.198 179.113 176.870 0.074 0.000 1.076 56 L CA 3.137 58.029 54.840 0.087 0.000 0.749 56 L CB -0.752 41.345 42.059 0.063 0.000 0.893 56 L HN 0.523 8.806 8.230 0.087 0.000 0.432 57 G N -2.311 106.529 108.800 0.067 0.000 2.440 57 G HA2 -0.299 3.811 3.960 0.044 0.000 0.218 57 G HA3 -0.299 3.692 3.960 0.051 0.000 0.218 57 G C 1.592 176.531 174.900 0.064 0.000 1.154 57 G CA 2.351 47.484 45.100 0.055 0.000 0.767 57 G HN 0.209 8.532 8.290 0.066 0.006 0.552 58 E N 1.184 121.438 120.200 0.090 0.000 2.072 58 E HA -0.165 4.235 4.350 0.083 0.000 0.190 58 E C 1.813 178.468 176.600 0.092 0.000 0.982 58 E CA 2.121 58.584 56.400 0.105 0.000 0.803 58 E CB -0.652 29.147 29.700 0.166 0.000 0.755 58 E HN -0.023 8.316 8.360 0.101 0.082 0.453 59 L N -1.398 119.886 121.223 0.102 0.000 2.046 59 L HA -0.354 4.015 4.340 0.048 0.000 0.208 59 L C 2.887 179.795 176.870 0.064 0.000 1.077 59 L CA 2.945 57.834 54.840 0.082 0.000 0.747 59 L CB -0.195 41.936 42.059 0.120 0.000 0.896 59 L HN 0.201 8.435 8.230 0.124 0.070 0.432 60 Q N -3.481 116.349 119.800 0.050 0.000 2.291 60 Q HA -0.275 4.073 4.340 0.013 0.000 0.205 60 Q C 0.815 176.826 176.000 0.018 0.000 0.970 60 Q CA 2.252 58.070 55.803 0.025 0.000 0.876 60 Q CB 0.030 28.780 28.738 0.020 0.000 0.935 60 Q HN -0.018 8.288 8.270 0.059 0.000 0.455 61 K N -2.834 117.583 120.400 0.028 0.000 2.432 61 K HA -0.151 4.177 4.320 0.014 0.000 0.196 61 K C -0.092 176.516 176.600 0.013 0.000 1.038 61 K CA 0.157 56.456 56.287 0.021 0.000 0.986 61 K CB 0.200 32.718 32.500 0.031 0.000 0.782 61 K HN -0.726 7.378 8.250 0.041 0.170 0.485 62 L N -0.601 120.633 121.223 0.017 0.000 2.367 62 L HA -0.138 4.203 4.340 0.003 0.000 0.275 62 L C -0.505 176.360 176.870 -0.008 0.000 1.129 62 L CA 0.657 55.502 54.840 0.009 0.000 0.839 62 L CB 0.059 42.133 42.059 0.025 0.000 1.133 62 L HN -0.569 7.495 8.230 0.027 0.183 0.453 63 K N 0.176 120.561 120.400 -0.025 0.000 2.436 63 K HA 0.129 4.413 4.320 -0.059 0.000 0.198 63 K C -0.190 176.366 176.600 -0.074 0.000 1.174 63 K CA 0.110 56.367 56.287 -0.050 0.000 0.951 63 K CB 2.383 34.858 32.500 -0.042 0.000 1.040 63 K HN 0.029 8.488 8.250 -0.020 -0.222 0.536 64 N N -4.011 114.655 118.700 -0.056 0.000 2.610 64 N HA 0.362 5.142 4.740 -0.104 -0.103 0.264 64 N C -0.301 175.183 175.510 -0.042 0.000 1.348 64 N CA -0.644 52.364 53.050 -0.069 0.000 0.819 64 N CB 3.277 41.726 38.487 -0.064 0.000 1.521 64 N HN -0.831 7.685 8.380 -0.038 -0.158 0.497 65 V N 0.853 120.740 119.914 -0.045 0.000 2.469 65 V HA -0.442 3.688 4.120 0.017 0.000 0.251 65 V C 1.445 177.514 176.094 -0.042 0.000 1.064 65 V CA 3.661 65.944 62.300 -0.029 0.000 1.066 65 V CB -0.389 31.393 31.823 -0.069 0.000 0.667 65 V HN 0.148 8.298 8.190 -0.068 0.000 0.461 66 G N -1.438 107.335 108.800 -0.044 0.000 2.422 66 G HA2 -0.340 3.597 3.960 -0.039 0.000 0.218 66 G HA3 -0.340 3.627 3.960 -0.035 -0.027 0.218 66 G C 0.633 175.518 174.900 -0.025 0.000 1.146 66 G CA 2.265 47.343 45.100 -0.036 0.000 0.769 66 G HN 0.580 8.815 8.290 -0.049 0.026 0.547 67 D N 2.768 123.154 120.400 -0.023 0.000 2.117 67 D HA -0.237 4.398 4.640 -0.009 0.000 0.197 67 D C 2.113 178.405 176.300 -0.013 0.000 0.987 67 D CA 2.769 56.761 54.000 -0.013 0.000 0.829 67 D CB -0.384 40.409 40.800 -0.012 0.000 0.961 67 D HN -0.568 7.667 8.370 -0.028 0.118 0.460 68 L N -0.153 121.055 121.223 -0.025 0.000 2.046 68 L HA -0.299 4.006 4.340 -0.059 0.000 0.208 68 L C 1.228 178.075 176.870 -0.038 0.000 1.077 68 L CA 3.024 57.834 54.840 -0.050 0.000 0.747 68 L CB -0.608 41.411 42.059 -0.068 0.000 0.896 68 L HN -0.758 7.459 8.230 -0.022 0.000 0.432 69 A N -1.221 121.579 122.820 -0.032 0.000 1.908 69 A HA -0.448 3.853 4.320 -0.031 0.000 0.218 69 A C 2.027 179.611 177.584 -0.000 0.000 1.181 69 A CA 3.462 55.486 52.037 -0.021 0.000 0.627 69 A CB -1.119 17.869 19.000 -0.020 0.000 0.818 69 A HN -0.317 7.813 8.150 -0.033 0.000 0.445 70 D N -1.287 119.115 120.400 0.004 0.000 2.144 70 D HA -0.238 4.412 4.640 0.017 0.000 0.199 70 D C 2.263 178.582 176.300 0.032 0.000 0.984 70 D CA 3.007 57.017 54.000 0.016 0.000 0.834 70 D CB -0.347 40.460 40.800 0.012 0.000 0.955 70 D HN -0.585 7.783 8.370 -0.004 0.000 0.465 71 L N 0.367 121.613 121.223 0.039 0.000 2.046 71 L HA -0.261 4.124 4.340 0.075 0.000 0.208 71 L C 1.532 178.465 176.870 0.105 0.000 1.077 71 L CA 3.100 57.988 54.840 0.081 0.000 0.747 71 L CB -0.215 41.907 42.059 0.104 0.000 0.896 71 L HN -0.461 7.674 8.230 0.022 0.109 0.432 72 V N -0.703 119.262 119.914 0.084 0.000 2.332 72 V HA -0.613 3.583 4.120 0.126 0.000 0.248 72 V C 1.850 177.979 176.094 0.058 0.000 1.055 72 V CA 4.947 67.290 62.300 0.072 0.000 1.038 72 V CB -0.660 31.152 31.823 -0.019 0.000 0.651 72 V HN -0.016 8.203 8.190 0.048 0.000 0.450 73 D N -1.260 119.169 120.400 0.048 0.000 2.144 73 D HA -0.341 4.330 4.640 0.052 0.000 0.199 73 D C 1.998 178.324 176.300 0.044 0.000 0.984 73 D CA 3.587 57.615 54.000 0.046 0.000 0.834 73 D CB 0.043 40.865 40.800 0.037 0.000 0.955 73 D HN -0.597 7.792 8.370 0.040 0.005 0.465 74 K N -0.817 119.610 120.400 0.045 0.000 2.026 74 K HA -0.340 4.002 4.320 0.036 0.000 0.208 74 K C 2.450 179.072 176.600 0.036 0.000 1.048 74 K CA 3.115 59.426 56.287 0.041 0.000 0.929 74 K CB -0.000 32.527 32.500 0.046 0.000 0.713 74 K HN -0.566 7.611 8.250 0.050 0.103 0.439 75 K N -1.092 119.331 120.400 0.038 0.000 2.097 75 K HA -0.247 4.072 4.320 -0.002 0.000 0.205 75 K C 2.654 179.261 176.600 0.013 0.000 1.050 75 K CA 2.349 58.642 56.287 0.010 0.000 0.938 75 K CB -0.362 32.127 32.500 -0.017 0.000 0.718 75 K HN -0.333 7.950 8.250 0.056 0.000 0.442 76 L N -1.479 119.765 121.223 0.035 0.000 2.046 76 L HA -0.351 4.015 4.340 0.043 0.000 0.208 76 L C 1.906 178.799 176.870 0.039 0.000 1.077 76 L CA 3.106 57.972 54.840 0.045 0.000 0.747 76 L CB -0.496 41.601 42.059 0.064 0.000 0.896 76 L HN 0.198 8.454 8.230 0.044 0.000 0.432 77 A N -1.993 120.849 122.820 0.037 0.000 1.898 77 A HA -0.296 4.048 4.320 0.040 0.000 0.216 77 A C 0.958 178.565 177.584 0.038 0.000 1.181 77 A CA 2.468 54.528 52.037 0.037 0.000 0.620 77 A CB -0.549 18.472 19.000 0.034 0.000 0.819 77 A HN -0.475 7.697 8.150 0.037 0.000 0.442 78 R N -2.185 118.332 120.500 0.029 0.000 2.148 78 R HA -0.176 4.185 4.340 0.035 0.000 0.223 78 R C 1.070 177.382 176.300 0.021 0.000 1.088 78 R CA 2.345 58.459 56.100 0.024 0.000 0.985 78 R CB -0.047 30.257 30.300 0.007 0.000 0.880 78 R HN -0.607 7.678 8.270 0.024 0.000 0.451 79 K N -2.278 118.129 120.400 0.012 0.000 2.026 79 K HA -0.189 4.099 4.320 -0.054 0.000 0.208 79 K C 0.530 177.173 176.600 0.071 0.000 1.048 79 K CA 2.416 58.701 56.287 -0.003 0.000 0.929 79 K CB 0.450 32.947 32.500 -0.005 0.000 0.713 79 K HN -0.375 7.761 8.250 0.014 0.123 0.439 80 L N -1.838 119.442 121.223 0.096 0.000 2.453 80 L HA -0.051 4.403 4.340 0.190 0.000 0.261 80 L C -0.554 176.413 176.870 0.163 0.000 1.179 80 L CA 0.184 55.107 54.840 0.139 0.000 0.813 80 L CB -0.261 41.844 42.059 0.076 0.000 1.110 80 L HN -0.812 7.457 8.230 0.065 0.000 0.466 81 E N -0.553 119.718 120.200 0.118 0.000 6.621 81 E HA -0.327 3.984 4.350 -0.065 0.000 0.289 81 E C -1.455 175.213 176.600 0.113 0.000 1.257 81 E CA 0.727 57.152 56.400 0.042 0.000 1.311 81 E CB 0.012 29.751 29.700 0.066 0.000 0.936 81 E HN 0.212 8.622 8.360 0.082 0.000 0.298 82 H N -2.839 116.269 119.070 0.063 0.000 3.587 82 H HA 0.182 4.762 4.556 0.039 0.000 0.268 82 H C -1.852 173.493 175.328 0.029 0.000 1.128 82 H CA -0.485 55.576 56.048 0.022 0.000 1.120 82 H CB -0.019 29.704 29.762 -0.065 0.000 2.239 82 H HN 0.189 8.182 8.280 -0.480 0.000 0.826 83 H N 1.133 120.019 119.070 -0.308 0.000 2.321 83 H HA -0.199 4.230 4.556 -0.213 0.000 0.300 83 H C 0.578 175.812 175.328 -0.157 0.000 1.087 83 H CA 2.003 57.888 56.048 -0.271 0.000 1.319 83 H CB -0.248 29.281 29.762 -0.388 0.000 1.379 83 H HN 0.124 8.295 8.280 -0.181 0.000 0.501 84 H N -2.914 116.157 119.070 0.001 0.000 2.353 84 H HA -0.168 4.342 4.556 -0.077 0.000 0.300 84 H C 0.365 175.716 175.328 0.039 0.000 1.090 84 H CA 1.500 57.533 56.048 -0.026 0.000 1.327 84 H CB -0.050 29.706 29.762 -0.011 0.000 1.383 84 H HN -0.328 7.964 8.280 0.020 0.000 0.508 85 H N -2.764 116.330 119.070 0.039 0.000 1.452 85 H HA -0.404 4.092 4.556 -0.101 0.000 0.090 85 H C -1.520 173.761 175.328 -0.078 0.000 0.740 85 H CA 0.643 56.632 56.048 -0.099 0.000 1.901 85 H CB -0.304 29.346 29.762 -0.187 0.000 2.257 85 H HN -0.161 8.258 8.280 0.233 0.000 0.961 86 H N 1.722 120.679 119.070 -0.188 0.000 2.764 86 H HA 0.094 4.611 4.556 -0.065 0.000 0.341 86 H C -0.100 175.268 175.328 0.066 0.000 1.072 86 H CA 0.819 56.759 56.048 -0.179 0.000 1.444 86 H CB 0.441 29.955 29.762 -0.412 0.000 1.458 86 H HN 0.127 7.892 8.280 -0.859 0.000 0.572 87 H N 0.000 119.131 119.070 0.102 0.000 2.539 87 H HA 0.000 4.588 4.556 0.053 0.000 0.296 87 H CA 0.000 56.088 56.048 0.066 0.000 1.023 87 H CB 0.000 29.810 29.762 0.080 0.000 1.292 87 H HN 0.000 8.413 8.280 0.222 0.000 0.496