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 2h60_1_A DATA FIRST_RESID 11 DATA SEQUENCE KMKKIVDAVI KYKDSSSGRQ LSEVFIQLPS RKELPEYYEL IRKPVDFKKI DATA SEQUENCE KERIRNHKYR SLNDLEKDVM LLCQNAQTFN LEGSLIYEDS IVLQSVFTSV DATA SEQUENCE RQKIE 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 11 K HA 0.000 4.330 4.320 0.017 0.000 0.191 11 K C 0.000 176.624 176.600 0.040 0.000 0.988 11 K CA 0.000 56.300 56.287 0.022 0.000 0.838 11 K CB 0.000 32.511 32.500 0.019 0.000 1.064 12 M N 1.779 121.408 119.600 0.049 0.000 2.082 12 M HA -0.401 4.142 4.480 0.105 0.000 0.258 12 M C 1.145 177.488 176.300 0.072 0.000 1.069 12 M CA 4.155 59.505 55.300 0.083 0.000 1.102 12 M CB -0.878 31.782 32.600 0.101 0.000 1.336 12 M HN 0.147 8.457 8.290 0.032 0.000 0.404 13 K N -1.063 119.370 120.400 0.054 0.000 2.063 13 K HA -0.378 3.973 4.320 0.051 0.000 0.208 13 K C 2.154 178.779 176.600 0.042 0.000 1.048 13 K CA 3.805 60.120 56.287 0.046 0.000 0.928 13 K CB -0.764 31.756 32.500 0.034 0.000 0.713 13 K HN 0.335 8.612 8.250 0.046 0.000 0.442 14 K N -1.217 119.205 120.400 0.036 0.000 2.097 14 K HA -0.236 4.098 4.320 0.024 0.000 0.206 14 K C 2.458 179.083 176.600 0.041 0.000 1.049 14 K CA 2.983 59.288 56.287 0.030 0.000 0.933 14 K CB -0.219 32.294 32.500 0.021 0.000 0.717 14 K HN -0.151 8.029 8.250 0.034 0.090 0.442 15 I N -0.395 120.207 120.570 0.054 0.000 2.202 15 I HA -0.433 3.775 4.170 0.063 0.000 0.242 15 I C 1.773 177.937 176.117 0.078 0.000 1.091 15 I CA 4.046 65.388 61.300 0.069 0.000 1.368 15 I CB 0.005 38.057 38.000 0.088 0.000 1.058 15 I HN -0.304 7.834 8.210 0.055 0.104 0.410 16 V N -0.292 119.665 119.914 0.071 0.000 2.295 16 V HA -0.605 3.557 4.120 0.070 0.000 0.246 16 V C 1.662 177.800 176.094 0.072 0.000 1.049 16 V CA 4.833 67.173 62.300 0.068 0.000 1.024 16 V CB -0.872 30.985 31.823 0.056 0.000 0.648 16 V HN -0.048 8.184 8.190 0.069 0.000 0.447 17 D N -0.285 120.151 120.400 0.060 0.000 2.123 17 D HA -0.328 4.345 4.640 0.055 0.000 0.196 17 D C 2.219 178.558 176.300 0.066 0.000 0.992 17 D CA 4.027 58.060 54.000 0.054 0.000 0.833 17 D CB -0.229 40.593 40.800 0.037 0.000 0.954 17 D HN 0.144 8.435 8.370 0.054 0.111 0.455 18 A N -0.862 121.998 122.820 0.067 0.000 1.898 18 A HA -0.171 4.179 4.320 0.051 0.000 0.216 18 A C 2.252 179.925 177.584 0.149 0.000 1.181 18 A CA 2.991 55.074 52.037 0.076 0.000 0.620 18 A CB -0.413 18.619 19.000 0.054 0.000 0.819 18 A HN -0.245 7.753 8.150 0.060 0.189 0.442 19 V N -1.118 118.894 119.914 0.162 0.000 2.323 19 V HA -0.500 3.799 4.120 0.298 0.000 0.244 19 V C 2.482 178.711 176.094 0.224 0.000 1.041 19 V CA 3.837 66.272 62.300 0.225 0.000 1.025 19 V CB 0.000 31.931 31.823 0.180 0.000 0.656 19 V HN -0.307 7.881 8.190 0.126 0.078 0.451 20 I N -0.337 120.329 120.570 0.159 0.000 2.286 20 I HA -0.414 3.839 4.170 0.139 0.000 0.248 20 I C 1.830 178.033 176.117 0.144 0.000 1.115 20 I CA 2.172 63.553 61.300 0.135 0.000 1.392 20 I CB -1.363 36.693 38.000 0.093 0.000 1.065 20 I HN 0.411 8.593 8.210 0.131 0.107 0.418 21 K N -2.307 118.177 120.400 0.139 0.000 2.209 21 K HA -0.292 4.083 4.320 0.092 0.000 0.204 21 K C 1.150 177.870 176.600 0.201 0.000 1.048 21 K CA 2.357 58.718 56.287 0.122 0.000 0.940 21 K CB 0.224 32.767 32.500 0.071 0.000 0.729 21 K HN -0.306 7.908 8.250 0.128 0.113 0.451 22 Y N -0.013 120.332 120.300 0.076 0.000 2.813 22 Y HA 0.088 4.674 4.550 0.060 0.000 0.378 22 Y C -2.116 173.834 175.900 0.083 0.000 1.023 22 Y CA -3.078 55.071 58.100 0.081 0.000 1.567 22 Y CB -0.855 37.673 38.460 0.112 0.000 1.492 22 Y HN -0.705 7.630 8.280 0.330 0.143 0.533 23 K N -0.022 120.523 120.400 0.242 0.000 2.270 23 K HA 0.252 4.564 4.320 -0.014 0.000 0.255 23 K C -0.793 175.842 176.600 0.058 0.000 0.936 23 K CA -1.708 54.630 56.287 0.085 0.000 0.809 23 K CB 2.165 34.715 32.500 0.083 0.000 1.131 23 K HN -0.933 7.399 8.250 0.243 0.063 0.427 24 D N 5.511 125.894 120.400 -0.029 0.000 2.343 24 D HA 0.071 4.723 4.640 0.020 0.000 0.255 24 D C -0.331 175.962 176.300 -0.012 0.000 1.187 24 D CA 1.299 55.285 54.000 -0.023 0.000 0.875 24 D CB 1.149 41.901 40.800 -0.080 0.000 1.136 24 D HN -0.217 8.238 8.370 -0.101 -0.145 0.469 25 S N 1.470 117.175 115.700 0.009 0.000 3.538 25 S HA -0.384 4.095 4.470 0.014 0.000 0.640 25 S C -0.107 174.500 174.600 0.011 0.000 2.388 25 S CA 0.687 58.891 58.200 0.007 0.000 2.560 25 S CB 0.592 63.788 63.200 -0.007 0.000 0.328 25 S HN 0.186 8.510 8.310 0.023 0.000 1.791 26 S N -0.083 115.623 115.700 0.010 0.000 2.470 26 S HA -0.029 4.453 4.470 0.020 0.000 0.225 26 S C 0.813 175.418 174.600 0.009 0.000 1.006 26 S CA 1.920 60.128 58.200 0.013 0.000 0.934 26 S CB 0.177 63.384 63.200 0.013 0.000 0.778 26 S HN 0.140 8.454 8.310 0.007 0.000 0.517 27 S N 0.588 116.288 115.700 -0.001 0.000 2.501 27 S HA -0.007 4.465 4.470 0.002 0.000 0.220 27 S C 0.705 175.297 174.600 -0.012 0.000 0.997 27 S CA 0.266 58.463 58.200 -0.005 0.000 0.919 27 S CB 0.164 63.357 63.200 -0.011 0.000 0.778 27 S HN -0.418 7.861 8.310 -0.004 0.028 0.523 28 G N 2.338 111.125 108.800 -0.022 0.000 2.203 28 G HA2 -0.436 3.634 3.960 -0.049 0.000 0.231 28 G HA3 -0.436 3.503 3.960 -0.035 0.000 0.231 28 G C -1.312 173.535 174.900 -0.088 0.000 1.058 28 G CA -0.165 44.907 45.100 -0.048 0.000 0.781 28 G HN -0.359 7.887 8.290 -0.016 0.034 0.496 29 R N -0.468 119.987 120.500 -0.075 0.000 2.265 29 R HA 0.089 4.367 4.340 -0.103 0.000 0.319 29 R C -0.903 175.335 176.300 -0.104 0.000 1.006 29 R CA -0.644 55.402 56.100 -0.089 0.000 0.880 29 R CB 1.267 31.529 30.300 -0.062 0.000 1.077 29 R HN -0.487 7.751 8.270 -0.053 0.000 0.454 30 Q N 0.122 119.841 119.800 -0.134 0.000 2.832 30 Q HA 0.189 4.469 4.340 -0.100 0.000 0.329 30 Q C -0.633 175.278 176.000 -0.149 0.000 0.816 30 Q CA -0.905 54.818 55.803 -0.134 0.000 0.804 30 Q CB 1.439 30.077 28.738 -0.166 0.000 1.376 30 Q HN 0.025 8.206 8.270 -0.149 0.000 0.503 31 L N -0.552 120.591 121.223 -0.134 0.000 2.131 31 L HA -0.210 4.042 4.340 -0.146 0.000 0.210 31 L C 1.536 178.276 176.870 -0.217 0.000 1.092 31 L CA 2.572 57.325 54.840 -0.146 0.000 0.759 31 L CB -0.565 41.437 42.059 -0.094 0.000 0.903 31 L HN 0.301 8.462 8.230 -0.114 0.000 0.435 32 S N -1.283 114.301 115.700 -0.194 0.000 2.547 32 S HA -0.243 4.162 4.470 -0.108 0.000 0.235 32 S C 1.713 176.155 174.600 -0.263 0.000 0.980 32 S CA 2.008 60.102 58.200 -0.178 0.000 0.941 32 S CB -1.112 61.980 63.200 -0.179 0.000 0.763 32 S HN 0.157 8.339 8.310 -0.181 0.020 0.532 33 E N 3.594 123.635 120.200 -0.265 0.000 2.331 33 E HA -0.257 3.966 4.350 -0.211 0.000 0.199 33 E C 1.813 178.278 176.600 -0.225 0.000 1.008 33 E CA 2.491 58.760 56.400 -0.218 0.000 0.843 33 E CB -0.745 28.849 29.700 -0.176 0.000 0.761 33 E HN -0.330 7.676 8.360 -0.242 0.209 0.507 34 V N -0.141 119.533 119.914 -0.399 0.000 2.667 34 V HA -0.318 3.623 4.120 -0.299 0.000 0.252 34 V C -0.066 175.776 176.094 -0.420 0.000 1.065 34 V CA 3.503 65.499 62.300 -0.507 0.000 1.083 34 V CB 0.355 31.676 31.823 -0.835 0.000 0.692 34 V HN -0.755 7.089 8.190 -0.473 0.063 0.468 35 F N -5.684 114.258 119.950 -0.015 0.000 2.647 35 F HA 0.160 4.715 4.527 0.047 0.000 0.300 35 F C 0.216 176.052 175.800 0.059 0.000 1.106 35 F CA -1.852 56.163 58.000 0.026 0.000 1.313 35 F CB -0.814 38.199 39.000 0.020 0.000 1.007 35 F HN -0.274 7.616 8.300 -0.402 0.169 0.536 36 I N 0.296 120.949 120.570 0.138 0.000 2.400 36 I HA -0.177 4.163 4.170 0.285 0.000 0.248 36 I C -0.341 175.862 176.117 0.144 0.000 1.109 36 I CA 2.957 64.350 61.300 0.154 0.000 1.425 36 I CB 0.602 38.624 38.000 0.037 0.000 1.094 36 I HN -0.853 7.190 8.210 0.022 0.181 0.425 37 Q N -3.031 116.826 119.800 0.094 0.000 2.325 37 Q HA 0.207 4.598 4.340 0.086 0.000 0.270 37 Q C -1.226 174.827 176.000 0.090 0.000 1.020 37 Q CA -1.469 54.381 55.803 0.080 0.000 0.785 37 Q CB 2.333 31.099 28.738 0.047 0.000 1.259 37 Q HN -0.324 7.984 8.270 0.064 0.000 0.452 38 L N 6.773 128.052 121.223 0.092 0.000 2.312 38 L HA 0.330 4.752 4.340 0.137 0.000 0.281 38 L C -1.017 175.904 176.870 0.086 0.000 1.070 38 L CA -1.788 53.115 54.840 0.105 0.000 0.805 38 L CB 0.221 42.333 42.059 0.090 0.000 1.174 38 L HN 0.184 8.464 8.230 0.082 0.000 0.434 39 P HA 0.072 4.523 4.420 0.052 0.000 0.285 39 P C -1.343 175.999 177.300 0.071 0.000 1.282 39 P CA -0.544 62.600 63.100 0.073 0.000 0.778 39 P CB 0.651 32.395 31.700 0.074 0.000 1.222 40 S N -1.195 114.533 115.700 0.047 0.000 2.646 40 S HA 0.054 4.537 4.470 0.021 0.000 0.276 40 S C 1.537 176.150 174.600 0.021 0.000 1.222 40 S CA -1.214 57.000 58.200 0.023 0.000 1.014 40 S CB 1.746 64.947 63.200 0.001 0.000 0.991 40 S HN 0.093 8.427 8.310 0.040 0.000 0.533 41 R N 4.168 124.643 120.500 -0.041 0.000 2.096 41 R HA -0.314 4.003 4.340 -0.038 0.000 0.235 41 R C 1.774 178.041 176.300 -0.055 0.000 1.127 41 R CA 3.864 59.900 56.100 -0.106 0.000 0.968 41 R CB 0.019 30.132 30.300 -0.312 0.000 0.861 41 R HN 0.458 8.688 8.270 -0.067 0.000 0.440 42 K N -1.422 118.948 120.400 -0.050 0.000 2.148 42 K HA -0.201 4.100 4.320 -0.032 0.000 0.204 42 K C 1.389 177.991 176.600 0.003 0.000 1.050 42 K CA 2.176 58.448 56.287 -0.026 0.000 0.942 42 K CB -0.251 32.233 32.500 -0.027 0.000 0.724 42 K HN -0.181 8.019 8.250 -0.059 0.014 0.446 43 E N -2.262 117.945 120.200 0.012 0.000 2.072 43 E HA -0.204 4.156 4.350 0.018 0.000 0.191 43 E C -0.474 176.150 176.600 0.040 0.000 0.985 43 E CA 1.868 58.283 56.400 0.024 0.000 0.801 43 E CB 0.534 30.250 29.700 0.027 0.000 0.750 43 E HN -0.305 7.925 8.360 0.006 0.134 0.452 44 L N -1.788 119.472 121.223 0.061 0.000 2.511 44 L HA 0.638 5.023 4.340 0.076 0.000 0.252 44 L C -2.496 174.458 176.870 0.140 0.000 1.542 44 L CA -2.755 52.138 54.840 0.089 0.000 0.822 44 L CB 0.872 42.984 42.059 0.088 0.000 1.050 44 L HN -0.222 7.951 8.230 0.059 0.093 0.516 45 P HA -0.065 4.460 4.420 0.090 -0.051 0.220 45 P C 1.526 178.945 177.300 0.198 0.000 1.148 45 P CA 1.700 64.870 63.100 0.117 0.000 0.803 45 P CB 0.226 31.965 31.700 0.066 0.000 0.782 46 E N -2.424 117.899 120.200 0.205 0.000 2.110 46 E HA -0.266 4.221 4.350 0.228 0.000 0.193 46 E C 2.000 178.811 176.600 0.352 0.000 0.988 46 E CA 3.429 59.990 56.400 0.268 0.000 0.804 46 E CB -0.517 29.373 29.700 0.317 0.000 0.745 46 E HN 0.485 8.914 8.360 0.172 0.034 0.458 47 Y N 0.449 120.791 120.300 0.071 0.000 2.165 47 Y HA -0.390 4.061 4.550 -0.165 0.000 0.286 47 Y C 1.765 177.690 175.900 0.041 0.000 1.155 47 Y CA 1.445 59.502 58.100 -0.072 0.000 1.164 47 Y CB -0.354 37.991 38.460 -0.192 0.000 0.978 47 Y HN -0.528 7.812 8.280 0.285 0.111 0.513 48 Y N -0.732 119.621 120.300 0.089 0.000 2.181 48 Y HA -0.370 4.233 4.550 -0.077 -0.099 0.288 48 Y C 2.031 177.951 175.900 0.033 0.000 1.146 48 Y CA 3.914 62.016 58.100 0.004 0.000 1.164 48 Y CB 0.247 38.714 38.460 0.013 0.000 0.982 48 Y HN -0.741 7.702 8.280 0.425 0.091 0.515 49 E N -2.979 117.358 120.200 0.229 0.000 2.112 49 E HA -0.355 4.075 4.350 0.133 0.000 0.190 49 E C 1.355 178.028 176.600 0.121 0.000 0.979 49 E CA 1.901 58.394 56.400 0.154 0.000 0.814 49 E CB 0.104 29.896 29.700 0.153 0.000 0.762 49 E HN -0.611 7.832 8.360 0.279 0.085 0.460 50 L N -1.424 119.911 121.223 0.186 0.000 2.044 50 L HA -0.189 4.246 4.340 0.158 0.000 0.205 50 L C -0.097 176.845 176.870 0.120 0.000 1.075 50 L CA 2.168 57.131 54.840 0.205 0.000 0.747 50 L CB 1.400 43.697 42.059 0.396 0.000 0.903 50 L HN -0.125 8.143 8.230 0.248 0.111 0.435 51 I N -2.989 117.609 120.570 0.048 0.000 2.389 51 I HA 0.097 4.234 4.170 -0.055 0.000 0.288 51 I C -1.160 174.803 176.117 -0.257 0.000 0.999 51 I CA -1.109 60.125 61.300 -0.109 0.000 1.129 51 I CB 0.627 38.492 38.000 -0.224 0.000 1.288 51 I HN 0.367 8.505 8.210 0.082 0.120 0.444 52 R N 7.988 128.362 120.500 -0.210 0.000 3.710 52 R HA -0.052 4.074 4.340 -0.357 0.000 0.201 52 R C -1.093 175.015 176.300 -0.319 0.000 1.641 52 R CA 0.007 55.943 56.100 -0.273 0.000 1.390 52 R CB -1.332 28.870 30.300 -0.164 0.000 1.341 52 R HN 0.538 8.728 8.270 -0.133 0.000 0.728 53 K N -2.068 118.048 120.400 -0.472 0.000 1.760 53 K HA -0.104 3.915 4.320 -0.501 0.000 1.013 53 K C -2.729 173.664 176.600 -0.344 0.000 0.715 53 K CA -0.425 55.623 56.287 -0.399 0.000 0.915 53 K CB -1.411 30.934 32.500 -0.259 0.000 3.339 53 K HN 0.277 8.093 8.250 -0.623 0.061 0.160 54 P HA 0.059 4.237 4.420 -0.403 0.000 0.276 54 P C -1.733 175.440 177.300 -0.211 0.000 1.243 54 P CA -0.485 62.369 63.100 -0.410 0.000 0.768 54 P CB 0.315 31.636 31.700 -0.632 0.000 0.856 55 V N 0.080 119.905 119.914 -0.149 0.000 2.715 55 V HA 0.273 4.363 4.120 -0.051 0.000 0.310 55 V C -1.105 174.982 176.094 -0.012 0.000 1.054 55 V CA -3.078 59.183 62.300 -0.065 0.000 0.928 55 V CB 2.821 34.618 31.823 -0.043 0.000 1.007 55 V HN -0.256 7.830 8.190 -0.175 0.000 0.437 56 D N -0.373 120.050 120.400 0.038 0.000 2.533 56 D HA 0.168 4.978 4.640 0.156 -0.076 0.247 56 D C -0.647 175.742 176.300 0.147 0.000 1.056 56 D CA -2.092 51.982 54.000 0.123 0.000 1.054 56 D CB 1.954 42.835 40.800 0.135 0.000 1.400 56 D HN -0.524 7.859 8.370 0.022 0.000 0.533 57 F N 0.464 120.447 119.950 0.054 0.000 2.171 57 F HA -0.366 4.186 4.527 0.042 0.000 0.300 57 F C 1.296 177.115 175.800 0.031 0.000 1.090 57 F CA 3.953 61.979 58.000 0.043 0.000 1.293 57 F CB 0.799 39.826 39.000 0.045 0.000 1.013 57 F HN 0.366 8.793 8.300 0.390 0.107 0.486 58 K N -2.559 117.937 120.400 0.161 0.000 2.097 58 K HA -0.350 4.010 4.320 0.067 0.000 0.205 58 K C 2.312 178.902 176.600 -0.017 0.000 1.050 58 K CA 3.279 59.605 56.287 0.064 0.000 0.938 58 K CB -0.723 31.817 32.500 0.066 0.000 0.718 58 K HN -0.426 7.933 8.250 0.213 0.020 0.442 59 K N -0.433 119.960 120.400 -0.011 0.000 2.057 59 K HA -0.212 4.084 4.320 -0.040 0.000 0.207 59 K C 2.549 179.091 176.600 -0.098 0.000 1.049 59 K CA 3.304 59.566 56.287 -0.042 0.000 0.931 59 K CB -0.298 32.191 32.500 -0.019 0.000 0.714 59 K HN -0.835 7.493 8.250 0.029 -0.061 0.440 60 I N -0.914 119.586 120.570 -0.117 0.000 2.202 60 I HA -0.450 3.634 4.170 -0.144 0.000 0.242 60 I C 1.736 177.721 176.117 -0.219 0.000 1.091 60 I CA 4.214 65.423 61.300 -0.151 0.000 1.368 60 I CB -0.232 37.687 38.000 -0.136 0.000 1.058 60 I HN -0.513 7.632 8.210 -0.100 0.004 0.410 61 K N -0.229 120.024 120.400 -0.244 0.000 2.057 61 K HA -0.403 3.792 4.320 -0.207 0.000 0.207 61 K C 2.646 179.163 176.600 -0.139 0.000 1.049 61 K CA 3.718 59.888 56.287 -0.195 0.000 0.931 61 K CB -0.284 32.129 32.500 -0.146 0.000 0.714 61 K HN 0.082 8.002 8.250 -0.271 0.166 0.440 62 E N -1.552 118.576 120.200 -0.121 0.000 2.072 62 E HA -0.288 4.010 4.350 -0.087 0.000 0.191 62 E C 2.571 179.085 176.600 -0.144 0.000 0.985 62 E CA 2.826 59.163 56.400 -0.105 0.000 0.801 62 E CB 0.044 29.698 29.700 -0.076 0.000 0.750 62 E HN 0.060 8.229 8.360 -0.113 0.123 0.452 63 R N -1.282 119.102 120.500 -0.193 0.000 2.066 63 R HA -0.237 3.986 4.340 -0.195 0.000 0.232 63 R C 2.893 179.017 176.300 -0.294 0.000 1.131 63 R CA 2.982 58.927 56.100 -0.257 0.000 0.955 63 R CB 0.154 30.234 30.300 -0.367 0.000 0.851 63 R HN -0.401 7.755 8.270 -0.191 0.000 0.432 64 I N -0.166 120.208 120.570 -0.325 0.000 2.454 64 I HA -0.360 3.714 4.170 -0.279 -0.072 0.254 64 I C 1.252 177.247 176.117 -0.204 0.000 1.156 64 I CA 2.748 63.898 61.300 -0.250 0.000 1.433 64 I CB -0.179 37.732 38.000 -0.149 0.000 1.082 64 I HN 0.367 8.382 8.210 -0.325 0.000 0.432 65 R N -0.500 119.883 120.500 -0.194 0.000 2.159 65 R HA -0.312 3.910 4.340 -0.198 0.000 0.237 65 R C 1.003 177.136 176.300 -0.277 0.000 1.131 65 R CA 2.923 58.903 56.100 -0.201 0.000 0.982 65 R CB -0.015 30.200 30.300 -0.142 0.000 0.868 65 R HN -0.444 7.575 8.270 -0.182 0.143 0.453 66 N N -4.252 114.311 118.700 -0.228 0.000 2.235 66 N HA 0.101 4.713 4.740 -0.214 0.000 0.209 66 N C -1.561 173.884 175.510 -0.109 0.000 1.122 66 N CA -0.415 52.524 53.050 -0.185 0.000 0.845 66 N CB 0.152 38.579 38.487 -0.100 0.000 1.004 66 N HN -0.642 7.469 8.380 -0.196 0.152 0.499 67 H N -3.092 115.938 119.070 -0.067 0.000 2.889 67 H HA -0.389 4.184 4.556 -0.034 -0.038 0.324 67 H C -0.565 174.725 175.328 -0.063 0.000 1.274 67 H CA 0.873 56.893 56.048 -0.047 0.000 1.176 67 H CB -2.818 26.930 29.762 -0.022 0.000 1.479 67 H HN 0.381 8.248 8.280 -0.312 0.227 0.438 68 K N -1.862 118.509 120.400 -0.047 0.000 2.044 68 K HA -0.121 4.167 4.320 -0.053 0.000 0.204 68 K C -0.459 176.133 176.600 -0.013 0.000 1.049 68 K CA 1.369 57.578 56.287 -0.130 0.000 0.945 68 K CB 0.554 32.824 32.500 -0.384 0.000 0.724 68 K HN -0.646 7.523 8.250 -0.134 0.000 0.440 69 Y N -4.217 116.103 120.300 0.032 0.000 2.335 69 Y HA 0.045 4.604 4.550 0.014 0.000 0.323 69 Y C 0.383 176.306 175.900 0.038 0.000 1.224 69 Y CA -0.341 57.773 58.100 0.023 0.000 1.241 69 Y CB 0.804 39.270 38.460 0.010 0.000 1.235 69 Y HN -0.249 7.946 8.280 -0.142 0.000 0.492 70 R N -1.998 118.629 120.500 0.212 0.000 2.526 70 R HA 0.116 4.521 4.340 0.107 0.000 0.346 70 R C -1.194 175.143 176.300 0.061 0.000 0.926 70 R CA 0.004 56.169 56.100 0.108 0.000 1.147 70 R CB 2.232 32.574 30.300 0.069 0.000 1.629 70 R HN 0.260 8.656 8.270 0.209 0.000 0.516 71 S N -0.811 114.916 115.700 0.044 0.000 2.547 71 S HA 0.426 4.902 4.470 0.009 0.000 0.281 71 S C -0.049 174.537 174.600 -0.025 0.000 1.118 71 S CA -1.738 56.464 58.200 0.003 0.000 0.947 71 S CB 1.913 65.105 63.200 -0.013 0.000 1.053 71 S HN -0.385 7.960 8.310 0.059 0.000 0.482 72 L N 2.266 123.479 121.223 -0.018 0.000 2.217 72 L HA -0.199 4.126 4.340 -0.024 0.000 0.211 72 L C 1.024 177.862 176.870 -0.053 0.000 1.107 72 L CA 2.597 57.420 54.840 -0.028 0.000 0.783 72 L CB -0.543 41.506 42.059 -0.016 0.000 0.919 72 L HN 0.595 8.820 8.230 -0.009 0.000 0.442 73 N N 0.596 119.265 118.700 -0.051 0.000 2.104 73 N HA -0.270 4.448 4.740 -0.037 0.000 0.190 73 N C 2.020 177.475 175.510 -0.090 0.000 1.024 73 N CA 2.752 55.770 53.050 -0.053 0.000 0.853 73 N CB -1.368 37.094 38.487 -0.042 0.000 1.008 73 N HN 0.233 8.573 8.380 -0.040 0.016 0.424 74 D N -0.398 119.917 120.400 -0.141 0.000 2.104 74 D HA -0.212 4.325 4.640 -0.173 0.000 0.194 74 D C 2.130 178.204 176.300 -0.378 0.000 0.994 74 D CA 3.133 56.987 54.000 -0.243 0.000 0.830 74 D CB -0.199 40.431 40.800 -0.283 0.000 0.959 74 D HN 0.002 8.295 8.370 -0.114 0.009 0.452 75 L N -0.299 120.676 121.223 -0.412 0.000 2.017 75 L HA -0.281 3.662 4.340 -0.660 0.000 0.208 75 L C 1.501 178.308 176.870 -0.105 0.000 1.073 75 L CA 2.937 57.553 54.840 -0.374 0.000 0.745 75 L CB -0.203 41.745 42.059 -0.184 0.000 0.894 75 L HN -0.786 7.255 8.230 -0.315 0.000 0.432 76 E N -0.938 119.257 120.200 -0.010 0.000 2.085 76 E HA -0.463 4.081 4.350 0.324 0.000 0.194 76 E C 2.481 179.134 176.600 0.088 0.000 0.994 76 E CA 3.560 60.040 56.400 0.135 0.000 0.801 76 E CB -0.242 29.509 29.700 0.086 0.000 0.743 76 E HN -0.002 8.329 8.360 -0.049 0.000 0.453 77 K N -2.072 118.322 120.400 -0.011 0.000 2.097 77 K HA -0.293 4.026 4.320 -0.001 0.000 0.206 77 K C 2.328 178.897 176.600 -0.052 0.000 1.049 77 K CA 3.542 59.811 56.287 -0.030 0.000 0.933 77 K CB -0.235 32.228 32.500 -0.061 0.000 0.717 77 K HN -0.166 8.044 8.250 -0.051 0.009 0.442 78 D N -0.168 120.179 120.400 -0.088 0.000 2.097 78 D HA -0.174 4.420 4.640 -0.078 0.000 0.197 78 D C 2.486 178.734 176.300 -0.087 0.000 0.984 78 D CA 3.254 57.202 54.000 -0.087 0.000 0.826 78 D CB -0.105 40.631 40.800 -0.106 0.000 0.973 78 D HN -0.666 7.510 8.370 -0.124 0.120 0.460 79 V N 0.253 120.116 119.914 -0.085 0.000 2.295 79 V HA -0.583 3.422 4.120 -0.192 0.000 0.246 79 V C 1.992 177.949 176.094 -0.229 0.000 1.049 79 V CA 4.158 66.336 62.300 -0.203 0.000 1.024 79 V CB -0.083 31.503 31.823 -0.396 0.000 0.648 79 V HN -0.287 7.804 8.190 -0.041 0.074 0.447 80 M N -1.355 118.181 119.600 -0.107 0.000 2.159 80 M HA -0.420 4.004 4.480 -0.094 0.000 0.263 80 M C 2.358 178.606 176.300 -0.086 0.000 1.063 80 M CA 3.917 59.177 55.300 -0.066 0.000 1.110 80 M CB -0.056 32.558 32.600 0.024 0.000 1.374 80 M HN -0.282 7.993 8.290 -0.024 0.000 0.411 81 L N -0.490 120.684 121.223 -0.082 0.000 2.046 81 L HA -0.352 3.949 4.340 -0.064 0.000 0.208 81 L C 1.675 178.474 176.870 -0.119 0.000 1.077 81 L CA 3.414 58.204 54.840 -0.083 0.000 0.747 81 L CB -0.142 41.874 42.059 -0.072 0.000 0.896 81 L HN -0.073 8.027 8.230 -0.072 0.086 0.432 82 L N -1.004 120.124 121.223 -0.159 0.000 2.046 82 L HA -0.451 3.768 4.340 -0.201 0.000 0.208 82 L C 1.998 178.680 176.870 -0.312 0.000 1.077 82 L CA 3.287 57.990 54.840 -0.229 0.000 0.747 82 L CB -0.264 41.652 42.059 -0.239 0.000 0.896 82 L HN -0.011 8.046 8.230 -0.149 0.084 0.432 83 C N -1.654 117.479 119.300 -0.279 0.000 2.413 83 C HA -0.509 3.730 4.460 -0.369 0.000 0.276 83 C C 2.001 176.898 174.990 -0.154 0.000 1.236 83 C CA 4.484 63.349 59.018 -0.255 0.000 1.735 83 C CB -0.753 26.881 27.740 -0.177 0.000 2.031 83 C HN -0.396 7.682 8.230 -0.240 0.008 0.474 84 Q N -0.960 118.779 119.800 -0.101 0.000 2.084 84 Q HA -0.357 3.971 4.340 -0.019 0.000 0.202 84 Q C 2.663 178.657 176.000 -0.010 0.000 0.978 84 Q CA 3.543 59.322 55.803 -0.039 0.000 0.844 84 Q CB -0.306 28.414 28.738 -0.030 0.000 0.898 84 Q HN -0.479 7.725 8.270 -0.110 0.000 0.426 85 N N 0.132 118.808 118.700 -0.039 0.000 2.166 85 N HA -0.261 4.507 4.740 0.048 0.000 0.186 85 N C 1.832 177.405 175.510 0.104 0.000 1.019 85 N CA 2.889 55.948 53.050 0.015 0.000 0.856 85 N CB -0.501 37.955 38.487 -0.053 0.000 0.993 85 N HN -0.161 8.168 8.380 -0.085 0.000 0.426 86 A N 0.460 123.285 122.820 0.008 0.000 1.898 86 A HA -0.161 4.283 4.320 0.207 0.000 0.216 86 A C 2.052 179.747 177.584 0.184 0.000 1.181 86 A CA 2.725 54.816 52.037 0.090 0.000 0.620 86 A CB -0.488 18.443 19.000 -0.114 0.000 0.819 86 A HN -0.343 7.631 8.150 -0.117 0.106 0.442 87 Q N -2.339 117.536 119.800 0.126 0.000 2.167 87 Q HA -0.343 4.145 4.340 0.247 0.000 0.202 87 Q C 2.221 178.323 176.000 0.170 0.000 0.970 87 Q CA 2.892 58.801 55.803 0.176 0.000 0.855 87 Q CB 0.185 29.001 28.738 0.130 0.000 0.911 87 Q HN -0.386 7.835 8.270 0.052 0.081 0.438 88 T N -0.502 114.145 114.554 0.154 0.000 2.788 88 T HA -0.314 4.095 4.350 0.099 0.000 0.268 88 T C 0.681 175.478 174.700 0.162 0.000 1.044 88 T CA 3.105 65.291 62.100 0.142 0.000 1.139 88 T CB 0.077 69.035 68.868 0.151 0.000 0.867 88 T HN -0.221 7.993 8.240 0.137 0.108 0.454 89 F N 0.982 120.979 119.950 0.078 0.000 2.317 89 F HA 0.029 4.579 4.527 0.038 0.000 0.290 89 F C -0.197 175.613 175.800 0.017 0.000 1.075 89 F CA 0.777 58.800 58.000 0.039 0.000 1.380 89 F CB 1.311 40.306 39.000 -0.008 0.000 1.093 89 F HN -0.793 7.614 8.300 0.362 0.111 0.524 90 N N -1.060 117.771 118.700 0.218 0.000 2.493 90 N HA 0.077 4.874 4.740 0.095 0.000 0.275 90 N C -1.541 174.016 175.510 0.078 0.000 1.186 90 N CA 0.626 53.766 53.050 0.151 0.000 0.978 90 N CB 1.568 40.205 38.487 0.250 0.000 1.184 90 N HN -0.454 7.998 8.380 0.300 0.108 0.487 91 L N -1.747 119.474 121.223 -0.003 0.000 2.341 91 L HA 0.287 4.565 4.340 -0.104 0.000 0.267 91 L C -0.899 175.739 176.870 -0.387 0.000 1.022 91 L CA -1.671 53.088 54.840 -0.135 0.000 0.844 91 L CB 2.534 44.501 42.059 -0.152 0.000 1.436 91 L HN -0.314 7.918 8.230 0.002 0.000 0.483 92 E N -0.328 119.492 120.200 -0.633 0.000 2.289 92 E HA -0.062 3.034 4.350 -2.089 0.000 0.278 92 E C 0.238 176.567 176.600 -0.452 0.000 1.032 92 E CA -0.280 55.492 56.400 -1.046 0.000 0.854 92 E CB -0.058 29.140 29.700 -0.838 0.000 1.046 92 E HN 0.046 8.158 8.360 -0.413 0.000 0.409 93 G N 2.210 110.818 108.800 -0.321 0.000 2.580 93 G HA2 -0.333 3.599 3.960 -0.047 0.000 0.204 93 G HA3 -0.333 3.561 3.960 -0.111 0.000 0.204 93 G C -1.291 173.589 174.900 -0.033 0.000 1.107 93 G CA -0.176 44.861 45.100 -0.105 0.000 0.881 93 G HN 0.380 8.430 8.290 -0.401 0.000 0.497 94 S N -1.529 114.196 115.700 0.041 0.000 2.587 94 S HA 0.161 4.652 4.470 0.035 0.000 0.269 94 S C -0.178 174.488 174.600 0.111 0.000 1.154 94 S CA -1.979 56.260 58.200 0.064 0.000 0.824 94 S CB 0.703 63.936 63.200 0.056 0.000 1.118 94 S HN -0.638 7.733 8.310 0.101 0.000 0.462 95 L N 2.192 123.457 121.223 0.070 0.000 2.079 95 L HA -0.228 4.143 4.340 0.052 0.000 0.210 95 L C 1.288 178.199 176.870 0.069 0.000 1.081 95 L CA 3.194 58.066 54.840 0.053 0.000 0.752 95 L CB 0.174 42.242 42.059 0.015 0.000 0.896 95 L HN 0.515 8.774 8.230 0.047 0.000 0.433 96 I N -2.107 118.519 120.570 0.093 0.000 2.252 96 I HA -0.469 3.734 4.170 0.056 0.000 0.245 96 I C 1.995 178.228 176.117 0.194 0.000 1.102 96 I CA 3.419 64.794 61.300 0.125 0.000 1.385 96 I CB -0.731 37.365 38.000 0.160 0.000 1.064 96 I HN -0.950 7.298 8.210 0.089 0.015 0.414 97 Y N 0.590 120.934 120.300 0.073 0.000 2.128 97 Y HA -0.509 4.094 4.550 0.088 0.000 0.284 97 Y C 1.595 177.532 175.900 0.062 0.000 1.154 97 Y CA 3.586 61.728 58.100 0.070 0.000 1.149 97 Y CB -0.588 37.899 38.460 0.046 0.000 0.976 97 Y HN -0.184 8.200 8.280 0.305 0.079 0.505 98 E N -1.700 118.581 120.200 0.134 0.000 2.077 98 E HA -0.465 3.894 4.350 0.016 0.000 0.193 98 E C 2.373 178.970 176.600 -0.004 0.000 0.989 98 E CA 3.327 59.754 56.400 0.045 0.000 0.800 98 E CB -0.259 29.484 29.700 0.072 0.000 0.746 98 E HN -0.545 7.873 8.360 0.215 0.072 0.452 99 D N -0.979 119.433 120.400 0.020 0.000 2.144 99 D HA -0.203 4.439 4.640 0.002 0.000 0.199 99 D C 2.531 178.860 176.300 0.048 0.000 0.984 99 D CA 3.202 57.214 54.000 0.020 0.000 0.834 99 D CB -0.471 40.327 40.800 -0.002 0.000 0.955 99 D HN -0.234 8.082 8.370 0.045 0.081 0.465 100 S N 0.192 115.917 115.700 0.042 0.000 2.402 100 S HA -0.232 4.292 4.470 0.090 0.000 0.229 100 S C 2.013 176.566 174.600 -0.078 0.000 1.021 100 S CA 3.127 61.332 58.200 0.007 0.000 0.974 100 S CB 0.058 63.241 63.200 -0.029 0.000 0.800 100 S HN -0.290 7.931 8.310 0.034 0.110 0.484 101 I N 2.042 122.527 120.570 -0.141 0.000 2.233 101 I HA -0.402 3.693 4.170 -0.125 0.000 0.243 101 I C 1.677 177.775 176.117 -0.032 0.000 1.093 101 I CA 3.570 64.800 61.300 -0.117 0.000 1.380 101 I CB -0.144 37.765 38.000 -0.152 0.000 1.067 101 I HN -0.644 7.353 8.210 -0.173 0.110 0.413 102 V N -0.347 119.559 119.914 -0.013 0.000 2.287 102 V HA -0.554 3.582 4.120 0.026 0.000 0.248 102 V C 1.686 177.810 176.094 0.050 0.000 1.053 102 V CA 4.647 66.960 62.300 0.021 0.000 1.027 102 V CB -0.588 31.246 31.823 0.018 0.000 0.646 102 V HN -0.430 7.744 8.190 -0.026 0.000 0.447 103 L N -1.410 119.837 121.223 0.041 0.000 2.012 103 L HA -0.464 3.913 4.340 0.062 0.000 0.210 103 L C 2.485 179.421 176.870 0.110 0.000 1.073 103 L CA 3.359 58.233 54.840 0.057 0.000 0.748 103 L CB -0.535 41.536 42.059 0.021 0.000 0.891 103 L HN -0.274 7.971 8.230 0.025 0.000 0.431 104 Q N -1.732 118.109 119.800 0.068 0.000 2.061 104 Q HA -0.385 4.029 4.340 0.124 0.000 0.204 104 Q C 2.886 178.977 176.000 0.150 0.000 0.984 104 Q CA 2.479 58.342 55.803 0.100 0.000 0.846 104 Q CB -1.102 27.655 28.738 0.032 0.000 0.902 104 Q HN -0.426 7.859 8.270 0.025 0.000 0.421 105 S N 0.849 116.611 115.700 0.102 0.000 2.356 105 S HA -0.279 4.237 4.470 0.077 0.000 0.223 105 S C 2.526 177.203 174.600 0.127 0.000 1.032 105 S CA 4.073 62.329 58.200 0.092 0.000 1.005 105 S CB -0.082 63.155 63.200 0.062 0.000 0.867 105 S HN -0.351 7.921 8.310 0.071 0.081 0.449 106 V N 2.031 122.053 119.914 0.179 0.000 2.358 106 V HA -0.446 3.782 4.120 0.181 0.000 0.246 106 V C 1.408 177.691 176.094 0.316 0.000 1.047 106 V CA 4.217 66.669 62.300 0.253 0.000 1.035 106 V CB 0.026 32.050 31.823 0.336 0.000 0.658 106 V HN -0.251 8.038 8.190 0.165 0.000 0.452 107 F N 0.285 120.334 119.950 0.165 0.000 2.171 107 F HA -0.345 4.323 4.527 0.235 0.000 0.300 107 F C 1.499 177.348 175.800 0.082 0.000 1.090 107 F CA 3.891 61.983 58.000 0.152 0.000 1.293 107 F CB -0.069 38.996 39.000 0.108 0.000 1.013 107 F HN 0.525 8.905 8.300 0.440 0.183 0.486 108 T N 0.787 115.426 114.554 0.142 0.000 2.746 108 T HA -0.521 3.838 4.350 0.014 0.000 0.267 108 T C 1.762 176.442 174.700 -0.033 0.000 1.039 108 T CA 5.091 67.212 62.100 0.035 0.000 1.142 108 T CB -0.584 68.320 68.868 0.060 0.000 0.866 108 T HN 0.073 8.437 8.240 0.226 0.011 0.444 109 S N 1.708 117.400 115.700 -0.013 0.000 2.368 109 S HA -0.341 4.106 4.470 -0.039 0.000 0.225 109 S C 1.927 176.462 174.600 -0.107 0.000 1.030 109 S CA 3.298 61.471 58.200 -0.046 0.000 0.999 109 S CB -0.342 62.844 63.200 -0.024 0.000 0.844 109 S HN -0.684 7.648 8.310 0.037 0.000 0.459 110 V N 2.424 122.244 119.914 -0.156 0.000 2.307 110 V HA -0.411 3.575 4.120 -0.224 0.000 0.245 110 V C 1.743 177.707 176.094 -0.217 0.000 1.045 110 V CA 3.447 65.611 62.300 -0.227 0.000 1.024 110 V CB -0.951 30.704 31.823 -0.281 0.000 0.651 110 V HN -0.418 7.702 8.190 -0.115 0.000 0.449 111 R N 0.283 120.623 120.500 -0.267 0.000 2.080 111 R HA -0.302 3.869 4.340 -0.282 0.000 0.236 111 R C 2.596 178.813 176.300 -0.139 0.000 1.137 111 R CA 2.706 58.657 56.100 -0.248 0.000 0.943 111 R CB -0.933 29.193 30.300 -0.289 0.000 0.846 111 R HN -0.066 8.013 8.270 -0.302 0.010 0.431 112 Q N -1.587 118.149 119.800 -0.106 0.000 2.084 112 Q HA -0.240 4.064 4.340 -0.059 0.000 0.202 112 Q C 2.132 178.091 176.000 -0.068 0.000 0.978 112 Q CA 2.905 58.666 55.803 -0.070 0.000 0.844 112 Q CB -0.076 28.631 28.738 -0.052 0.000 0.898 112 Q HN -0.094 8.002 8.270 -0.111 0.107 0.426 113 K N -0.792 119.559 120.400 -0.082 0.000 1.973 113 K HA -0.245 4.039 4.320 -0.060 0.000 0.212 113 K C 1.967 178.523 176.600 -0.072 0.000 1.047 113 K CA 2.473 58.715 56.287 -0.075 0.000 0.937 113 K CB 0.319 32.764 32.500 -0.092 0.000 0.721 113 K HN -0.669 7.516 8.250 -0.097 0.007 0.440 114 I N -1.790 118.726 120.570 -0.089 0.000 2.236 114 I HA -0.409 3.720 4.170 -0.067 0.000 0.249 114 I C -0.058 176.023 176.117 -0.061 0.000 1.102 114 I CA 2.507 63.760 61.300 -0.078 0.000 1.365 114 I CB 0.313 38.254 38.000 -0.098 0.000 1.051 114 I HN 0.292 8.317 8.210 -0.112 0.118 0.420 115 E N 0.000 120.162 120.200 -0.063 0.000 2.725 115 E HA 0.000 4.324 4.350 -0.044 0.000 0.291 115 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 115 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 115 E HN 0.000 8.203 8.360 -0.074 0.113 0.440