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 3g3p_1_A DATA FIRST_RESID 38 DATA SEQUENCE PSLYRVLILN DDYTPAEFVV YVLERFFNKS REDATRIMLH VHQNGVGVCG DATA SEQUENCE VYTYEVAETK VAQVIDSARR HQHPLQCTME KD 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 38 P HA 0.000 4.466 4.420 0.076 0.000 0.216 38 P C 0.000 177.345 177.300 0.076 0.000 1.155 38 P CA 0.000 63.142 63.100 0.071 0.000 0.800 38 P CB 0.000 31.747 31.700 0.078 0.000 0.726 39 S N 2.321 118.061 115.700 0.067 0.000 2.693 39 S HA 0.181 4.638 4.470 -0.021 0.000 0.276 39 S C -0.048 174.592 174.600 0.066 0.000 1.192 39 S CA -0.661 57.516 58.200 -0.037 0.000 0.994 39 S CB 0.966 64.019 63.200 -0.246 0.000 1.012 39 S HN 0.139 8.500 8.310 0.086 0.000 0.550 40 L N -0.620 120.613 121.223 0.016 0.000 2.475 40 L HA -0.005 4.587 4.340 0.305 -0.069 0.253 40 L C -0.470 176.383 176.870 -0.028 0.000 1.198 40 L CA 0.174 55.092 54.840 0.129 0.000 0.814 40 L CB 1.030 43.125 42.059 0.059 0.000 1.134 40 L HN 0.062 8.279 8.230 -0.023 0.000 0.478 41 Y N -2.335 118.021 120.300 0.094 0.000 2.406 41 Y HA 0.437 5.155 4.550 0.081 -0.120 0.340 41 Y C -1.213 174.729 175.900 0.070 0.000 0.975 41 Y CA -1.188 56.968 58.100 0.092 0.000 1.056 41 Y CB 3.416 41.943 38.460 0.112 0.000 1.210 41 Y HN 0.592 9.086 8.280 0.357 0.000 0.448 42 R N 1.603 122.180 120.500 0.129 0.000 2.349 42 R HA 0.684 5.254 4.340 0.059 -0.195 0.299 42 R C -1.194 175.178 176.300 0.120 0.000 1.027 42 R CA -1.641 54.505 56.100 0.076 0.000 0.958 42 R CB 1.816 32.115 30.300 -0.003 0.000 1.047 42 R HN 0.553 8.870 8.270 0.078 0.000 0.468 43 V N 3.718 123.705 119.914 0.122 0.000 2.439 43 V HA 0.415 4.740 4.120 0.106 -0.142 0.282 43 V C -1.508 174.564 176.094 -0.035 0.000 1.039 43 V CA -0.674 61.684 62.300 0.098 0.000 0.913 43 V CB 1.345 33.308 31.823 0.234 0.000 0.983 43 V HN 0.141 8.405 8.190 0.123 0.000 0.460 44 L N 5.986 127.200 121.223 -0.016 0.000 2.346 44 L HA 0.899 5.380 4.340 -0.074 -0.185 0.274 44 L C -0.883 175.971 176.870 -0.027 0.000 1.007 44 L CA -1.907 52.911 54.840 -0.036 0.000 0.818 44 L CB 3.373 45.434 42.059 0.005 0.000 1.284 44 L HN 0.649 8.891 8.230 0.019 0.000 0.424 45 I N 0.808 121.356 120.570 -0.037 0.000 2.441 45 I HA 0.463 4.807 4.170 0.031 -0.156 0.295 45 I C -1.071 175.068 176.117 0.036 0.000 0.994 45 I CA -1.311 59.995 61.300 0.009 0.000 1.144 45 I CB 2.864 40.864 38.000 0.001 0.000 1.314 45 I HN -0.114 8.061 8.210 -0.058 0.000 0.445 46 L N 4.206 125.464 121.223 0.057 0.000 2.344 46 L HA 0.471 4.986 4.340 0.055 -0.142 0.272 46 L C -0.566 176.351 176.870 0.079 0.000 1.035 46 L CA -1.893 52.984 54.840 0.061 0.000 0.807 46 L CB 1.263 43.357 42.059 0.058 0.000 1.237 46 L HN -0.099 8.170 8.230 0.065 0.000 0.442 47 N N 1.428 120.171 118.700 0.072 0.000 2.482 47 N HA -0.129 4.677 4.740 0.110 0.000 0.260 47 N C -1.317 174.230 175.510 0.061 0.000 1.236 47 N CA 0.630 53.727 53.050 0.079 0.000 0.938 47 N CB 1.059 39.579 38.487 0.056 0.000 1.128 47 N HN -0.157 8.164 8.380 0.059 0.095 0.448 48 D N 1.381 121.814 120.400 0.054 0.000 2.615 48 D HA 0.043 4.687 4.640 0.007 0.000 0.267 48 D C -1.510 174.741 176.300 -0.081 0.000 1.236 48 D CA -0.993 53.025 54.000 0.030 0.000 0.839 48 D CB 2.386 43.274 40.800 0.148 0.000 1.380 48 D HN -0.145 8.264 8.370 0.064 0.000 0.433 49 D N -2.184 118.044 120.400 -0.286 0.000 2.325 49 D HA 0.099 4.554 4.640 -0.308 0.000 0.225 49 D C -1.014 174.956 176.300 -0.550 0.000 1.096 49 D CA 0.772 54.489 54.000 -0.472 0.000 0.844 49 D CB 0.008 40.453 40.800 -0.593 0.000 0.925 49 D HN 0.343 8.509 8.370 -0.340 0.000 0.513 50 Y N -2.567 117.738 120.300 0.008 0.000 2.701 50 Y HA 0.121 4.681 4.550 0.016 0.000 0.275 50 Y C 0.774 176.677 175.900 0.005 0.000 1.133 50 Y CA 0.573 58.685 58.100 0.020 0.000 1.241 50 Y CB 1.563 40.048 38.460 0.041 0.000 1.389 50 Y HN 0.094 8.647 8.280 0.000 -0.273 0.486 51 T N 4.511 119.153 114.554 0.147 0.000 2.834 51 T HA 0.164 4.386 4.350 -0.213 0.000 0.298 51 T C -1.938 172.747 174.700 -0.025 0.000 0.966 51 T CA -0.483 61.599 62.100 -0.030 0.000 1.141 51 T CB -0.171 68.737 68.868 0.067 0.000 0.905 51 T HN -0.332 8.340 8.240 0.173 -0.329 0.535 52 P HA 0.043 4.490 4.420 0.046 0.000 0.268 52 P C -0.171 177.190 177.300 0.101 0.000 1.205 52 P CA -0.378 62.729 63.100 0.011 0.000 0.771 52 P CB 0.653 32.350 31.700 -0.005 0.000 0.858 53 A N 5.853 128.761 122.820 0.146 0.000 1.917 53 A HA -0.338 4.048 4.320 0.109 0.000 0.219 53 A C 2.014 179.641 177.584 0.073 0.000 1.182 53 A CA 3.214 55.319 52.037 0.114 0.000 0.633 53 A CB -0.369 18.698 19.000 0.112 0.000 0.819 53 A HN 0.496 8.740 8.150 0.156 0.000 0.448 54 E N -2.357 117.898 120.200 0.092 0.000 2.153 54 E HA -0.253 4.139 4.350 0.070 0.000 0.194 54 E C 2.015 178.702 176.600 0.145 0.000 0.988 54 E CA 3.023 59.480 56.400 0.096 0.000 0.811 54 E CB -0.612 29.143 29.700 0.093 0.000 0.746 54 E HN 0.536 8.940 8.360 0.095 0.013 0.466 55 F N 0.745 120.706 119.950 0.018 0.000 2.234 55 F HA -0.194 4.399 4.527 0.110 0.000 0.296 55 F C 0.920 176.803 175.800 0.139 0.000 1.089 55 F CA 3.047 61.083 58.000 0.060 0.000 1.343 55 F CB 0.559 39.504 39.000 -0.092 0.000 1.040 55 F HN -0.604 7.723 8.300 0.243 0.119 0.498 56 V N 0.110 120.079 119.914 0.092 0.000 2.343 56 V HA -0.628 3.490 4.120 -0.004 0.000 0.247 56 V C 1.658 177.729 176.094 -0.039 0.000 1.051 56 V CA 4.933 67.241 62.300 0.014 0.000 1.036 56 V CB -0.181 31.669 31.823 0.045 0.000 0.654 56 V HN -0.665 7.622 8.190 0.162 0.000 0.451 57 V N -0.062 119.844 119.914 -0.013 0.000 2.332 57 V HA -0.554 3.550 4.120 -0.027 0.000 0.248 57 V C 1.497 177.580 176.094 -0.020 0.000 1.055 57 V CA 4.555 66.847 62.300 -0.013 0.000 1.038 57 V CB -0.188 31.639 31.823 0.006 0.000 0.651 57 V HN -0.364 7.831 8.190 0.008 0.000 0.450 58 Y N 0.877 121.085 120.300 -0.153 0.000 2.128 58 Y HA -0.335 4.131 4.550 -0.139 0.000 0.284 58 Y C 1.811 177.580 175.900 -0.218 0.000 1.154 58 Y CA 3.007 60.988 58.100 -0.199 0.000 1.149 58 Y CB -0.258 38.047 38.460 -0.258 0.000 0.976 58 Y HN -0.555 7.705 8.280 0.088 0.072 0.505 59 V N -0.854 118.796 119.914 -0.439 0.000 2.343 59 V HA -0.620 3.302 4.120 -0.330 0.000 0.247 59 V C 1.917 178.026 176.094 0.026 0.000 1.051 59 V CA 4.609 66.760 62.300 -0.248 0.000 1.036 59 V CB -0.179 31.588 31.823 -0.094 0.000 0.654 59 V HN -0.221 7.760 8.190 -0.348 0.000 0.451 60 L N -1.559 119.691 121.223 0.044 0.000 2.056 60 L HA -0.424 4.178 4.340 0.437 0.000 0.207 60 L C 2.326 179.241 176.870 0.076 0.000 1.078 60 L CA 3.291 58.234 54.840 0.171 0.000 0.749 60 L CB -0.448 41.635 42.059 0.040 0.000 0.901 60 L HN -0.482 7.733 8.230 -0.025 0.000 0.433 61 E N -0.634 119.519 120.200 -0.078 0.000 2.051 61 E HA -0.332 4.185 4.350 -0.062 -0.204 0.192 61 E C 2.383 178.844 176.600 -0.232 0.000 0.991 61 E CA 2.926 59.253 56.400 -0.121 0.000 0.799 61 E CB -0.154 29.474 29.700 -0.120 0.000 0.748 61 E HN -0.316 7.979 8.360 -0.108 0.000 0.449 62 R N -1.937 118.275 120.500 -0.481 0.000 2.055 62 R HA -0.188 3.828 4.340 -0.540 0.000 0.226 62 R C 2.032 177.902 176.300 -0.717 0.000 1.135 62 R CA 2.947 58.608 56.100 -0.731 0.000 0.959 62 R CB 0.264 29.773 30.300 -1.317 0.000 0.854 62 R HN -0.315 7.609 8.270 -0.577 0.000 0.431 63 F N -5.957 113.746 119.950 -0.412 0.000 2.754 63 F HA 0.009 4.224 4.527 -0.520 0.000 0.297 63 F C -0.362 174.907 175.800 -0.885 0.000 1.122 63 F CA 1.670 59.279 58.000 -0.652 0.000 1.400 63 F CB 1.349 39.862 39.000 -0.811 0.000 1.117 63 F HN -0.294 7.765 8.300 -0.402 0.000 0.587 64 F N -4.229 115.747 119.950 0.043 0.000 2.772 64 F HA 0.482 5.092 4.527 0.139 0.000 0.316 64 F C -1.112 174.708 175.800 0.033 0.000 1.114 64 F CA -1.292 56.757 58.000 0.082 0.000 1.191 64 F CB 1.838 40.897 39.000 0.098 0.000 1.065 64 F HN -0.841 7.472 8.300 0.023 0.000 0.534 65 N N -3.196 115.542 118.700 0.063 0.000 2.721 65 N HA -0.417 4.413 4.740 -0.031 -0.109 0.249 65 N C -1.038 174.495 175.510 0.038 0.000 1.072 65 N CA 1.564 54.627 53.050 0.021 0.000 0.710 65 N CB -1.349 37.157 38.487 0.032 0.000 0.993 65 N HN -0.440 7.928 8.380 -0.022 0.000 0.547 66 K N -1.503 118.925 120.400 0.046 0.000 2.205 66 K HA 0.187 4.523 4.320 0.027 0.000 0.279 66 K C 0.217 176.816 176.600 -0.002 0.000 1.027 66 K CA -1.982 54.321 56.287 0.027 0.000 0.932 66 K CB 0.375 32.894 32.500 0.031 0.000 1.032 66 K HN -0.772 7.498 8.250 0.057 0.014 0.466 67 S N 3.773 119.470 115.700 -0.005 0.000 2.580 67 S HA -0.042 4.421 4.470 -0.012 0.000 0.266 67 S C 0.726 175.319 174.600 -0.011 0.000 1.354 67 S CA -0.348 57.846 58.200 -0.010 0.000 1.008 67 S CB 1.165 64.360 63.200 -0.009 0.000 0.898 67 S HN 0.746 9.055 8.310 -0.003 0.000 0.555 68 R N 2.606 123.100 120.500 -0.010 0.000 2.083 68 R HA -0.361 4.145 4.340 -0.008 -0.171 0.237 68 R C 2.550 178.844 176.300 -0.010 0.000 1.137 68 R CA 3.924 60.020 56.100 -0.008 0.000 0.951 68 R CB -0.263 30.035 30.300 -0.003 0.000 0.851 68 R HN 0.671 8.936 8.270 -0.009 0.000 0.434 69 E N -1.942 118.252 120.200 -0.010 0.000 2.077 69 E HA -0.295 4.049 4.350 -0.010 0.000 0.193 69 E C 2.038 178.628 176.600 -0.016 0.000 0.989 69 E CA 3.331 59.725 56.400 -0.011 0.000 0.800 69 E CB -0.611 29.084 29.700 -0.009 0.000 0.746 69 E HN 0.182 8.537 8.360 -0.008 0.000 0.452 70 D N -0.344 120.045 120.400 -0.017 0.000 2.117 70 D HA -0.226 4.398 4.640 -0.027 0.000 0.198 70 D C 2.019 178.302 176.300 -0.028 0.000 0.982 70 D CA 2.853 56.839 54.000 -0.024 0.000 0.828 70 D CB -0.082 40.706 40.800 -0.020 0.000 0.967 70 D HN -0.645 7.716 8.370 -0.015 0.000 0.464 71 A N -0.893 121.914 122.820 -0.023 0.000 1.902 71 A HA -0.348 3.954 4.320 -0.029 0.000 0.217 71 A C 2.089 179.650 177.584 -0.037 0.000 1.181 71 A CA 3.381 55.402 52.037 -0.027 0.000 0.623 71 A CB -0.492 18.496 19.000 -0.020 0.000 0.818 71 A HN 0.153 8.292 8.150 -0.018 0.000 0.443 72 T N 0.818 115.353 114.554 -0.032 0.000 2.746 72 T HA -0.385 3.934 4.350 -0.051 0.000 0.267 72 T C 1.781 176.456 174.700 -0.042 0.000 1.039 72 T CA 5.055 67.132 62.100 -0.039 0.000 1.142 72 T CB -0.490 68.363 68.868 -0.025 0.000 0.866 72 T HN -0.304 7.921 8.240 -0.025 0.000 0.444 73 R N 1.724 122.206 120.500 -0.029 0.000 2.083 73 R HA -0.363 3.972 4.340 -0.009 0.000 0.237 73 R C 2.344 178.636 176.300 -0.013 0.000 1.137 73 R CA 3.525 59.614 56.100 -0.019 0.000 0.951 73 R CB -0.280 30.006 30.300 -0.023 0.000 0.851 73 R HN -0.303 7.951 8.270 -0.027 0.000 0.434 74 I N -0.563 119.985 120.570 -0.036 0.000 2.252 74 I HA -0.473 3.681 4.170 -0.027 0.000 0.245 74 I C 1.597 177.702 176.117 -0.020 0.000 1.102 74 I CA 3.955 65.233 61.300 -0.036 0.000 1.385 74 I CB 0.063 38.017 38.000 -0.076 0.000 1.064 74 I HN -0.265 7.918 8.210 -0.044 0.000 0.414 75 M N 1.220 120.779 119.600 -0.068 0.000 2.108 75 M HA -0.442 3.967 4.480 -0.117 0.000 0.261 75 M C 1.633 177.803 176.300 -0.216 0.000 1.066 75 M CA 3.035 58.249 55.300 -0.145 0.000 1.107 75 M CB -0.558 31.934 32.600 -0.180 0.000 1.356 75 M HN -0.278 7.971 8.290 -0.069 0.000 0.406 76 L N -3.140 118.003 121.223 -0.134 0.000 2.141 76 L HA -0.392 3.856 4.340 -0.152 0.000 0.209 76 L C 2.333 179.216 176.870 0.022 0.000 1.094 76 L CA 2.733 57.526 54.840 -0.078 0.000 0.763 76 L CB -0.820 41.226 42.059 -0.021 0.000 0.908 76 L HN -0.210 7.965 8.230 -0.091 0.000 0.437 77 H N 0.295 119.341 119.070 -0.040 0.000 2.357 77 H HA -0.220 4.335 4.556 -0.002 0.000 0.301 77 H C 2.551 177.884 175.328 0.007 0.000 1.082 77 H CA 3.994 60.034 56.048 -0.014 0.000 1.342 77 H CB 0.208 29.953 29.762 -0.029 0.000 1.389 77 H HN -0.656 7.618 8.280 0.139 0.090 0.511 78 V N 0.137 120.111 119.914 0.100 0.000 2.287 78 V HA -0.653 3.518 4.120 0.085 0.000 0.248 78 V C 2.061 178.230 176.094 0.125 0.000 1.053 78 V CA 4.883 67.235 62.300 0.087 0.000 1.027 78 V CB -0.156 31.712 31.823 0.074 0.000 0.646 78 V HN -0.220 8.026 8.190 0.092 0.000 0.447 79 H N -1.890 117.172 119.070 -0.014 0.000 2.321 79 H HA -0.291 4.252 4.556 -0.022 0.000 0.300 79 H C 2.024 177.319 175.328 -0.055 0.000 1.087 79 H CA 2.442 58.473 56.048 -0.027 0.000 1.319 79 H CB 0.271 30.023 29.762 -0.017 0.000 1.379 79 H HN -0.528 7.840 8.280 0.147 0.000 0.501 80 Q N -3.150 116.679 119.800 0.049 0.000 2.250 80 Q HA -0.070 4.257 4.340 -0.022 0.000 0.200 80 Q C 0.873 176.808 176.000 -0.108 0.000 0.941 80 Q CA 2.184 57.962 55.803 -0.042 0.000 0.872 80 Q CB 1.030 29.730 28.738 -0.064 0.000 0.965 80 Q HN -0.411 7.881 8.270 0.037 0.000 0.480 81 N N -3.425 115.165 118.700 -0.183 0.000 2.250 81 N HA 0.077 4.722 4.740 -0.157 0.000 0.190 81 N C 0.259 175.719 175.510 -0.083 0.000 1.116 81 N CA 0.301 53.231 53.050 -0.199 0.000 0.881 81 N CB 1.278 39.496 38.487 -0.449 0.000 1.006 81 N HN -0.053 8.207 8.380 -0.199 0.000 0.491 82 G N -0.802 107.975 108.800 -0.038 0.000 2.213 82 G HA2 -0.380 3.628 3.960 0.012 0.000 0.236 82 G HA3 -0.380 3.579 3.960 -0.003 0.000 0.236 82 G C -1.808 173.111 174.900 0.031 0.000 0.991 82 G CA 0.290 45.392 45.100 0.003 0.000 0.629 82 G HN -0.079 8.191 8.290 -0.034 0.000 0.517 83 V N -0.837 119.105 119.914 0.046 0.000 3.077 83 V HA 0.743 5.101 4.120 0.060 -0.202 0.299 83 V C -2.742 173.434 176.094 0.137 0.000 1.276 83 V CA -2.044 60.298 62.300 0.071 0.000 0.993 83 V CB 2.697 34.554 31.823 0.056 0.000 1.076 83 V HN -0.905 7.247 8.190 0.036 0.059 0.434 84 G N 4.108 112.957 108.800 0.081 0.000 2.612 84 G HA2 0.441 4.468 3.960 0.112 0.000 0.298 84 G HA3 0.441 4.424 3.960 0.038 0.000 0.298 84 G C -3.034 171.833 174.900 -0.055 0.000 1.336 84 G CA -0.911 44.220 45.100 0.051 0.000 0.953 84 G HN 0.006 8.321 8.290 0.042 0.000 0.482 85 V N 2.334 122.182 119.914 -0.110 0.000 2.432 85 V HA 0.113 4.280 4.120 -0.128 -0.123 0.275 85 V C -0.576 175.389 176.094 -0.216 0.000 1.043 85 V CA 0.107 62.321 62.300 -0.144 0.000 0.925 85 V CB 1.343 33.087 31.823 -0.131 0.000 0.985 85 V HN 0.268 8.379 8.190 -0.132 0.000 0.466 86 C N 6.475 125.580 119.300 -0.325 0.000 2.558 86 C HA 0.210 4.358 4.460 -0.522 0.000 0.288 86 C C -0.655 174.128 174.990 -0.345 0.000 1.338 86 C CA 0.036 58.687 59.018 -0.613 0.000 1.760 86 C CB 1.807 28.649 27.740 -1.496 0.000 2.159 86 C HN 0.596 8.649 8.230 -0.294 0.000 0.518 87 G N -3.683 105.026 108.800 -0.151 0.000 2.328 87 G HA2 0.010 3.867 3.960 -0.172 0.000 0.295 87 G HA3 0.010 4.005 3.960 0.059 0.000 0.295 87 G C -3.537 171.200 174.900 -0.273 0.000 1.413 87 G CA 0.063 45.092 45.100 -0.117 0.000 0.817 87 G HN -1.024 7.175 8.290 -0.152 0.000 0.546 88 V N 0.221 119.728 119.914 -0.677 0.000 2.577 88 V HA 0.791 4.991 4.120 -0.199 -0.200 0.303 88 V C -1.054 174.618 176.094 -0.704 0.000 1.042 88 V CA -1.425 60.605 62.300 -0.449 0.000 0.872 88 V CB 2.694 34.382 31.823 -0.225 0.000 0.998 88 V HN 0.245 7.935 8.190 -0.833 0.000 0.423 89 Y N 4.694 125.061 120.300 0.111 0.000 2.644 89 Y HA 0.315 4.919 4.550 0.090 0.000 0.338 89 Y C -0.887 175.103 175.900 0.149 0.000 1.119 89 Y CA -1.965 56.200 58.100 0.108 0.000 1.060 89 Y CB 3.598 42.113 38.460 0.091 0.000 1.294 89 Y HN 0.599 8.971 8.280 0.153 0.000 0.472 90 T N -1.699 113.036 114.554 0.301 0.000 2.855 90 T HA -0.087 4.436 4.350 0.289 0.000 0.314 90 T C 0.815 175.663 174.700 0.245 0.000 1.077 90 T CA 0.254 62.511 62.100 0.261 0.000 1.095 90 T CB 1.118 70.096 68.868 0.183 0.000 0.987 90 T HN 0.090 8.501 8.240 0.286 0.000 0.546 91 Y N 4.955 125.301 120.300 0.076 0.000 2.081 91 Y HA -0.584 3.761 4.550 -0.340 0.000 0.280 91 Y C 1.645 177.473 175.900 -0.120 0.000 1.163 91 Y CA 5.380 63.366 58.100 -0.191 0.000 1.135 91 Y CB 0.000 38.256 38.460 -0.341 0.000 0.970 91 Y HN 0.868 9.359 8.280 0.351 0.000 0.498 92 E N -2.812 117.438 120.200 0.084 0.000 2.106 92 E HA -0.260 4.267 4.350 -0.014 -0.186 0.192 92 E C 2.472 179.029 176.600 -0.073 0.000 0.984 92 E CA 3.425 59.830 56.400 0.008 0.000 0.806 92 E CB -0.724 29.012 29.700 0.060 0.000 0.750 92 E HN 0.436 8.896 8.360 0.166 0.000 0.458 93 V N 0.344 120.235 119.914 -0.038 0.000 2.453 93 V HA -0.429 3.618 4.120 -0.122 0.000 0.247 93 V C 1.522 177.498 176.094 -0.197 0.000 1.048 93 V CA 3.908 66.147 62.300 -0.102 0.000 1.049 93 V CB -0.165 31.636 31.823 -0.036 0.000 0.672 93 V HN -0.777 7.425 8.190 0.021 0.000 0.457 94 A N 0.144 122.904 122.820 -0.099 0.000 1.908 94 A HA -0.436 3.860 4.320 -0.040 0.000 0.218 94 A C 1.765 179.239 177.584 -0.183 0.000 1.181 94 A CA 3.616 55.608 52.037 -0.074 0.000 0.627 94 A CB -0.905 18.111 19.000 0.026 0.000 0.818 94 A HN 0.103 8.241 8.150 -0.021 0.000 0.445 95 E N -2.431 117.592 120.200 -0.295 0.000 2.085 95 E HA -0.373 3.819 4.350 -0.264 0.000 0.194 95 E C 2.731 179.226 176.600 -0.176 0.000 0.994 95 E CA 3.042 59.283 56.400 -0.265 0.000 0.801 95 E CB -0.218 29.314 29.700 -0.279 0.000 0.743 95 E HN -0.265 7.877 8.360 -0.364 0.000 0.453 96 T N 1.389 115.839 114.554 -0.174 0.000 2.777 96 T HA -0.289 3.981 4.350 -0.134 0.000 0.266 96 T C 1.976 176.554 174.700 -0.203 0.000 1.040 96 T CA 4.280 66.283 62.100 -0.162 0.000 1.141 96 T CB -0.363 68.414 68.868 -0.152 0.000 0.868 96 T HN -0.557 7.470 8.240 -0.180 0.104 0.444 97 K N 1.336 121.586 120.400 -0.250 0.000 2.026 97 K HA -0.190 3.898 4.320 -0.387 0.000 0.208 97 K C 2.551 179.041 176.600 -0.182 0.000 1.048 97 K CA 2.549 58.658 56.287 -0.295 0.000 0.929 97 K CB -0.627 31.704 32.500 -0.282 0.000 0.713 97 K HN -0.343 7.749 8.250 -0.264 0.000 0.439 98 V N -0.092 119.772 119.914 -0.083 0.000 2.287 98 V HA -0.419 3.713 4.120 0.020 0.000 0.248 98 V C 1.968 178.003 176.094 -0.097 0.000 1.053 98 V CA 4.058 66.333 62.300 -0.041 0.000 1.027 98 V CB -0.218 31.582 31.823 -0.039 0.000 0.646 98 V HN -0.112 8.026 8.190 -0.087 0.000 0.447 99 A N -1.765 120.982 122.820 -0.123 0.000 1.902 99 A HA -0.399 3.870 4.320 -0.084 0.000 0.217 99 A C 2.076 179.559 177.584 -0.167 0.000 1.181 99 A CA 3.317 55.285 52.037 -0.114 0.000 0.623 99 A CB -0.844 18.097 19.000 -0.098 0.000 0.818 99 A HN -0.359 7.714 8.150 -0.128 0.000 0.443 100 Q N -1.434 118.204 119.800 -0.270 0.000 2.124 100 Q HA -0.350 3.820 4.340 -0.283 0.000 0.202 100 Q C 2.783 178.374 176.000 -0.681 0.000 0.977 100 Q CA 3.226 58.764 55.803 -0.441 0.000 0.850 100 Q CB 0.044 28.466 28.738 -0.528 0.000 0.901 100 Q HN -0.369 7.741 8.270 -0.267 0.000 0.429 101 V N 0.914 120.480 119.914 -0.581 0.000 2.358 101 V HA -0.465 3.280 4.120 -0.625 0.000 0.246 101 V C 1.839 177.881 176.094 -0.088 0.000 1.047 101 V CA 4.258 66.322 62.300 -0.393 0.000 1.035 101 V CB -0.204 31.551 31.823 -0.113 0.000 0.658 101 V HN -0.267 7.653 8.190 -0.449 0.000 0.452 102 I N 0.518 121.055 120.570 -0.054 0.000 2.179 102 I HA -0.405 3.805 4.170 0.067 0.000 0.242 102 I C 2.043 178.183 176.117 0.038 0.000 1.088 102 I CA 2.325 63.638 61.300 0.021 0.000 1.357 102 I CB -1.420 36.582 38.000 0.004 0.000 1.051 102 I HN -0.307 7.851 8.210 -0.087 0.000 0.409 103 D N -0.212 120.184 120.400 -0.006 0.000 2.092 103 D HA -0.375 4.283 4.640 0.031 0.000 0.193 103 D C 2.343 178.717 176.300 0.122 0.000 0.994 103 D CA 3.639 57.657 54.000 0.030 0.000 0.828 103 D CB -0.041 40.758 40.800 -0.002 0.000 0.963 103 D HN -0.239 8.099 8.370 -0.054 0.000 0.450 104 S N -0.248 115.552 115.700 0.166 0.000 2.356 104 S HA -0.440 4.328 4.470 0.496 0.000 0.223 104 S C 1.907 176.858 174.600 0.585 0.000 1.032 104 S CA 3.088 61.555 58.200 0.445 0.000 1.005 104 S CB -0.280 63.222 63.200 0.504 0.000 0.867 104 S HN -0.546 7.788 8.310 0.041 0.000 0.449 105 A N 1.583 124.680 122.820 0.460 0.000 1.865 105 A HA -0.360 4.183 4.320 0.371 0.000 0.217 105 A C 2.224 179.874 177.584 0.110 0.000 1.191 105 A CA 3.104 55.359 52.037 0.362 0.000 0.623 105 A CB -0.595 18.622 19.000 0.362 0.000 0.826 105 A HN 0.014 8.376 8.150 0.353 0.000 0.444 106 R N -2.921 117.634 120.500 0.092 0.000 2.092 106 R HA -0.161 4.166 4.340 -0.022 0.000 0.231 106 R C 3.478 179.755 176.300 -0.038 0.000 1.119 106 R CA 1.651 57.755 56.100 0.006 0.000 0.970 106 R CB -0.624 29.683 30.300 0.011 0.000 0.864 106 R HN -0.193 8.146 8.270 0.114 0.000 0.440 107 R N -1.984 118.523 120.500 0.012 0.000 2.148 107 R HA -0.150 4.137 4.340 -0.089 0.000 0.227 107 R C 1.432 177.601 176.300 -0.218 0.000 1.103 107 R CA 2.500 58.557 56.100 -0.072 0.000 0.983 107 R CB -0.167 30.112 30.300 -0.035 0.000 0.874 107 R HN -0.504 7.815 8.270 0.081 0.000 0.451 108 H N -3.364 115.583 119.070 -0.206 0.000 2.524 108 H HA 0.180 4.548 4.556 -0.314 0.000 0.280 108 H C -1.378 173.455 175.328 -0.825 0.000 1.018 108 H CA -0.237 55.542 56.048 -0.449 0.000 1.165 108 H CB -0.497 28.954 29.762 -0.519 0.000 1.411 108 H HN -0.750 7.467 8.280 0.086 0.115 0.569 109 Q N -4.557 114.985 119.800 -0.430 0.000 2.468 109 Q HA -0.385 3.883 4.340 -0.232 -0.067 0.289 109 Q C -1.070 174.679 176.000 -0.419 0.000 1.299 109 Q CA 1.405 56.988 55.803 -0.365 0.000 0.838 109 Q CB -2.644 25.925 28.738 -0.281 0.000 1.195 109 Q HN -0.470 7.436 8.270 -0.279 0.196 0.456 110 H N -1.631 117.355 119.070 -0.140 0.000 2.572 110 H HA 0.459 4.963 4.556 -0.088 0.000 0.359 110 H C -1.613 173.692 175.328 -0.039 0.000 1.134 110 H CA -2.575 53.401 56.048 -0.120 0.000 1.187 110 H CB 2.121 31.732 29.762 -0.253 0.000 1.597 110 H HN -0.311 7.782 8.280 -0.313 0.000 0.524 111 P HA 0.067 4.518 4.420 0.051 0.000 0.257 111 P C -0.920 176.462 177.300 0.137 0.000 1.325 111 P CA -0.267 62.885 63.100 0.086 0.000 0.850 111 P CB 0.420 32.142 31.700 0.036 0.000 1.324 112 L N 2.013 123.348 121.223 0.187 0.000 2.678 112 L HA -0.252 4.384 4.340 0.183 -0.186 0.285 112 L C -0.821 176.138 176.870 0.148 0.000 1.233 112 L CA 0.939 55.895 54.840 0.195 0.000 0.920 112 L CB 0.030 42.260 42.059 0.285 0.000 1.176 112 L HN -0.646 7.634 8.230 0.217 0.080 0.495 113 Q N 6.870 126.743 119.800 0.121 0.000 2.257 113 Q HA 0.173 4.563 4.340 0.084 0.000 0.255 113 Q C -1.772 174.278 176.000 0.082 0.000 0.920 113 Q CA -1.075 54.782 55.803 0.090 0.000 0.927 113 Q CB 1.778 30.562 28.738 0.076 0.000 1.229 113 Q HN 0.565 8.909 8.270 0.122 0.000 0.433 114 C N 3.980 123.322 119.300 0.069 0.000 2.482 114 C HA 0.987 5.673 4.460 0.057 -0.192 0.317 114 C C -1.208 173.809 174.990 0.045 0.000 1.197 114 C CA -1.815 57.239 59.018 0.061 0.000 1.432 114 C CB 2.981 30.766 27.740 0.075 0.000 2.062 114 C HN 0.368 8.635 8.230 0.063 0.000 0.471 115 T N 6.922 121.501 114.554 0.042 0.000 2.754 115 T HA 0.475 4.841 4.350 0.028 0.000 0.296 115 T C -2.417 172.311 174.700 0.047 0.000 1.205 115 T CA -1.344 60.779 62.100 0.038 0.000 1.009 115 T CB 1.568 70.461 68.868 0.042 0.000 1.368 115 T HN 0.775 9.040 8.240 0.042 0.000 0.509 116 M N -2.019 117.614 119.600 0.056 0.000 2.550 116 M HA 0.939 5.645 4.480 0.100 -0.166 0.292 116 M C -1.749 174.644 176.300 0.155 0.000 1.221 116 M CA -1.162 54.198 55.300 0.099 0.000 0.873 116 M CB 4.419 37.058 32.600 0.066 0.000 1.727 116 M HN 0.081 8.402 8.290 0.052 0.000 0.459 117 E N -0.011 120.303 120.200 0.190 0.000 2.367 117 E HA 0.461 4.938 4.350 0.212 0.000 0.273 117 E C -1.565 175.104 176.600 0.115 0.000 0.903 117 E CA -2.148 54.355 56.400 0.172 0.000 0.764 117 E CB 4.749 34.493 29.700 0.073 0.000 1.252 117 E HN 0.354 8.820 8.360 0.176 0.000 0.446 118 K N 1.737 122.098 120.400 -0.066 0.000 2.524 118 K HA -0.277 3.305 4.320 -1.229 0.000 0.279 118 K C -0.187 176.246 176.600 -0.278 0.000 0.993 118 K CA 1.459 57.429 56.287 -0.527 0.000 1.030 118 K CB 0.097 32.376 32.500 -0.369 0.000 0.891 118 K HN 0.368 8.641 8.250 0.039 0.000 0.488 119 D N 0.000 120.216 120.400 -0.306 0.000 6.856 119 D HA 0.000 4.575 4.640 -0.109 0.000 0.175 119 D CA 0.000 53.909 54.000 -0.151 0.000 0.868 119 D CB 0.000 40.731 40.800 -0.115 0.000 0.688 119 D HN 0.000 8.108 8.370 -0.437 0.000 0.683