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 2jqh_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLQKAIDLAS KAAQEDKAGN YEEALQLYQH AVQYFLHVVK YEAQGDKAKQ DATA SEQUENCE SIRAKCTEYL DRAEKLKEYL KN 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 10 N HA 0.000 4.517 4.740 -0.371 0.000 0.000 10 N C 0.000 175.376 175.510 -0.223 0.000 0.000 10 N CA 0.000 52.916 53.050 -0.224 0.000 0.000 10 N CB 0.000 38.416 38.487 -0.118 0.000 0.000 11 L N 2.463 123.618 121.223 -0.115 0.000 2.027 11 L HA -0.247 4.045 4.340 -0.080 0.000 0.206 11 L C 0.776 177.556 176.870 -0.151 0.000 1.074 11 L CA 3.520 58.314 54.840 -0.077 0.000 0.745 11 L CB -0.036 42.043 42.059 0.035 0.000 0.898 11 L HN -0.105 8.081 8.230 -0.072 0.000 0.433 12 Q N -1.103 118.615 119.800 -0.138 0.000 2.170 12 Q HA -0.312 3.978 4.340 -0.083 0.000 0.203 12 Q C 2.153 178.017 176.000 -0.228 0.000 0.976 12 Q CA 3.536 59.256 55.803 -0.137 0.000 0.858 12 Q CB -0.539 28.132 28.738 -0.111 0.000 0.907 12 Q HN 0.172 8.372 8.270 -0.117 0.000 0.433 13 K N -1.796 118.387 120.400 -0.362 0.000 2.148 13 K HA -0.203 3.885 4.320 -0.387 0.000 0.204 13 K C 1.330 177.624 176.600 -0.510 0.000 1.050 13 K CA 2.269 58.242 56.287 -0.523 0.000 0.942 13 K CB -0.742 31.206 32.500 -0.920 0.000 0.724 13 K HN 0.172 8.098 8.250 -0.360 0.108 0.446 14 A N -1.548 120.944 122.820 -0.547 0.000 1.897 14 A HA -0.257 3.808 4.320 -0.425 0.000 0.215 14 A C 1.810 179.065 177.584 -0.548 0.000 1.181 14 A CA 2.981 54.573 52.037 -0.741 0.000 0.620 14 A CB -0.451 17.550 19.000 -1.665 0.000 0.821 14 A HN -0.740 6.969 8.150 -0.519 0.129 0.443 15 I N -2.027 118.373 120.570 -0.283 0.000 2.286 15 I HA -0.537 3.751 4.170 0.197 0.000 0.245 15 I C 1.561 177.657 176.117 -0.035 0.000 1.104 15 I CA 4.165 65.475 61.300 0.017 0.000 1.397 15 I CB -0.261 37.796 38.000 0.095 0.000 1.072 15 I HN -0.400 7.631 8.210 -0.299 0.000 0.417 16 D N 0.337 120.679 120.400 -0.097 0.000 2.097 16 D HA -0.258 4.350 4.640 -0.052 0.000 0.195 16 D C 2.420 178.667 176.300 -0.088 0.000 0.989 16 D CA 4.172 58.121 54.000 -0.085 0.000 0.827 16 D CB 0.137 40.869 40.800 -0.113 0.000 0.966 16 D HN -0.236 8.049 8.370 -0.142 0.000 0.456 17 L N -1.837 119.318 121.223 -0.112 0.000 2.156 17 L HA -0.250 4.040 4.340 -0.083 0.000 0.208 17 L C 1.799 178.594 176.870 -0.125 0.000 1.095 17 L CA 2.760 57.545 54.840 -0.090 0.000 0.770 17 L CB -0.087 41.960 42.059 -0.020 0.000 0.914 17 L HN -0.496 7.643 8.230 -0.153 0.000 0.439 18 A N -0.702 122.038 122.820 -0.133 0.000 1.930 18 A HA -0.358 3.777 4.320 -0.308 0.000 0.217 18 A C 1.840 179.372 177.584 -0.087 0.000 1.175 18 A CA 3.091 55.002 52.037 -0.210 0.000 0.627 18 A CB -1.131 17.745 19.000 -0.206 0.000 0.815 18 A HN -0.206 7.771 8.150 -0.121 0.101 0.443 19 S N -1.937 113.750 115.700 -0.022 0.000 2.355 19 S HA -0.409 4.100 4.470 0.065 0.000 0.222 19 S C 2.240 176.830 174.600 -0.015 0.000 1.031 19 S CA 3.464 61.674 58.200 0.017 0.000 0.993 19 S CB -0.169 63.043 63.200 0.020 0.000 0.859 19 S HN -0.050 8.244 8.310 -0.027 0.000 0.453 20 K N 0.810 121.174 120.400 -0.060 0.000 2.097 20 K HA -0.309 3.979 4.320 -0.053 0.000 0.205 20 K C 1.954 178.467 176.600 -0.145 0.000 1.050 20 K CA 3.071 59.308 56.287 -0.083 0.000 0.938 20 K CB -0.155 32.292 32.500 -0.089 0.000 0.718 20 K HN -0.674 7.537 8.250 -0.066 0.000 0.442 21 A N -0.671 122.003 122.820 -0.243 0.000 1.877 21 A HA -0.343 3.628 4.320 -0.582 0.000 0.216 21 A C 1.424 178.814 177.584 -0.323 0.000 1.186 21 A CA 3.214 54.915 52.037 -0.560 0.000 0.620 21 A CB -0.732 17.695 19.000 -0.956 0.000 0.822 21 A HN -0.093 7.934 8.150 -0.205 0.000 0.443 22 A N -2.325 120.534 122.820 0.065 0.000 1.972 22 A HA -0.159 4.441 4.320 0.466 0.000 0.219 22 A C 2.457 180.107 177.584 0.110 0.000 1.169 22 A CA 2.485 54.673 52.037 0.250 0.000 0.635 22 A CB -0.556 18.598 19.000 0.257 0.000 0.810 22 A HN -0.156 8.018 8.150 0.039 0.000 0.446 23 Q N -2.238 117.582 119.800 0.035 0.000 2.212 23 Q HA -0.256 4.110 4.340 0.044 0.000 0.199 23 Q C 2.690 178.694 176.000 0.008 0.000 0.950 23 Q CA 3.015 58.832 55.803 0.023 0.000 0.863 23 Q CB 0.102 28.845 28.738 0.009 0.000 0.944 23 Q HN -0.421 7.734 8.270 0.006 0.118 0.465 24 E N 0.242 120.418 120.200 -0.041 0.000 2.051 24 E HA -0.337 4.009 4.350 -0.007 0.000 0.192 24 E C 2.351 178.949 176.600 -0.003 0.000 0.991 24 E CA 3.498 59.874 56.400 -0.040 0.000 0.799 24 E CB -0.310 29.320 29.700 -0.116 0.000 0.748 24 E HN -0.031 8.192 8.360 -0.081 0.089 0.449 25 D N -1.047 119.316 120.400 -0.062 0.000 2.117 25 D HA -0.188 4.379 4.640 -0.364 -0.145 0.198 25 D C 1.699 177.986 176.300 -0.020 0.000 0.982 25 D CA 2.608 56.486 54.000 -0.204 0.000 0.828 25 D CB 0.233 40.922 40.800 -0.186 0.000 0.967 25 D HN -0.331 7.997 8.370 -0.071 0.000 0.464 26 K N -2.242 118.185 120.400 0.045 0.000 2.148 26 K HA -0.267 4.110 4.320 0.095 0.000 0.204 26 K C 1.523 178.184 176.600 0.103 0.000 1.050 26 K CA 2.218 58.554 56.287 0.082 0.000 0.942 26 K CB 0.117 32.659 32.500 0.069 0.000 0.724 26 K HN -0.658 7.619 8.250 0.046 0.000 0.446 27 A N -3.753 119.122 122.820 0.091 0.000 1.898 27 A HA -0.048 4.315 4.320 0.071 0.000 0.214 27 A C 0.555 178.211 177.584 0.120 0.000 1.183 27 A CA 1.769 53.857 52.037 0.085 0.000 0.622 27 A CB 0.958 19.992 19.000 0.057 0.000 0.824 27 A HN -0.078 7.905 8.150 0.072 0.210 0.444 28 G N -5.102 103.811 108.800 0.188 0.000 3.617 28 G HA2 -0.174 3.949 3.960 0.272 0.000 0.217 28 G HA3 -0.174 3.865 3.960 0.132 0.000 0.217 28 G C -1.250 173.840 174.900 0.317 0.000 0.967 28 G CA -0.115 45.121 45.100 0.226 0.000 0.878 28 G HN 0.137 8.434 8.290 0.188 0.106 0.439 29 N N 2.823 121.663 118.700 0.233 0.000 2.431 29 N HA 0.050 4.911 4.740 0.201 0.000 0.265 29 N C -0.633 175.073 175.510 0.327 0.000 1.184 29 N CA -0.635 52.545 53.050 0.216 0.000 0.943 29 N CB -0.314 38.224 38.487 0.085 0.000 1.080 29 N HN -0.338 8.135 8.380 0.155 0.000 0.477 30 Y N 3.294 123.634 120.300 0.066 0.000 2.559 30 Y HA -0.002 4.622 4.550 0.124 0.000 0.279 30 Y C 1.474 177.404 175.900 0.049 0.000 1.117 30 Y CA 1.638 59.802 58.100 0.107 0.000 1.263 30 Y CB 1.141 39.724 38.460 0.205 0.000 1.230 30 Y HN 0.275 8.802 8.280 0.412 0.000 0.528 31 E N 0.706 121.016 120.200 0.183 0.000 2.031 31 E HA -0.479 3.903 4.350 0.053 0.000 0.193 31 E C 2.331 178.927 176.600 -0.007 0.000 0.994 31 E CA 4.034 60.472 56.400 0.064 0.000 0.800 31 E CB -0.812 28.914 29.700 0.043 0.000 0.752 31 E HN 0.202 8.689 8.360 0.211 0.000 0.447 32 E N -1.477 118.710 120.200 -0.021 0.000 2.150 32 E HA -0.255 4.039 4.350 -0.093 0.000 0.193 32 E C 1.650 178.147 176.600 -0.172 0.000 0.985 32 E CA 3.148 59.497 56.400 -0.085 0.000 0.814 32 E CB -0.676 28.986 29.700 -0.064 0.000 0.752 32 E HN 0.413 8.783 8.360 0.016 0.000 0.466 33 A N -0.614 122.091 122.820 -0.192 0.000 1.929 33 A HA -0.273 3.713 4.320 -0.557 0.000 0.216 33 A C 1.530 178.796 177.584 -0.529 0.000 1.176 33 A CA 2.746 54.506 52.037 -0.462 0.000 0.628 33 A CB -0.609 18.155 19.000 -0.392 0.000 0.816 33 A HN 0.063 8.064 8.150 -0.090 0.094 0.444 34 L N -0.175 120.974 121.223 -0.123 0.000 1.994 34 L HA -0.421 4.116 4.340 0.328 0.000 0.208 34 L C 1.803 178.650 176.870 -0.038 0.000 1.071 34 L CA 3.367 58.242 54.840 0.059 0.000 0.745 34 L CB -0.409 41.681 42.059 0.052 0.000 0.892 34 L HN 0.290 8.294 8.230 -0.063 0.188 0.431 35 Q N -2.946 116.772 119.800 -0.137 0.000 2.170 35 Q HA -0.321 3.910 4.340 -0.181 0.000 0.203 35 Q C 2.937 178.726 176.000 -0.351 0.000 0.976 35 Q CA 2.848 58.511 55.803 -0.233 0.000 0.858 35 Q CB -0.297 28.286 28.738 -0.257 0.000 0.907 35 Q HN -0.544 7.650 8.270 -0.127 0.000 0.433 36 L N -0.638 120.394 121.223 -0.319 0.000 2.109 36 L HA -0.248 3.942 4.340 -0.249 0.000 0.207 36 L C 2.420 179.193 176.870 -0.163 0.000 1.086 36 L CA 2.949 57.618 54.840 -0.284 0.000 0.760 36 L CB -0.135 41.716 42.059 -0.346 0.000 0.910 36 L HN -0.572 7.352 8.230 -0.319 0.115 0.437 37 Y N -1.809 118.443 120.300 -0.080 0.000 2.181 37 Y HA -0.483 3.992 4.550 -0.126 0.000 0.288 37 Y C 2.637 178.545 175.900 0.013 0.000 1.146 37 Y CA 2.993 61.063 58.100 -0.049 0.000 1.164 37 Y CB -0.987 37.475 38.460 0.003 0.000 0.982 37 Y HN 0.189 8.197 8.280 -0.308 0.088 0.515 38 Q N -2.125 117.773 119.800 0.162 0.000 2.119 38 Q HA -0.464 3.963 4.340 0.146 0.000 0.201 38 Q C 2.140 178.223 176.000 0.139 0.000 0.972 38 Q CA 3.409 59.288 55.803 0.127 0.000 0.847 38 Q CB -0.172 28.609 28.738 0.072 0.000 0.903 38 Q HN -0.411 7.925 8.270 0.110 0.000 0.433 39 H N 0.561 119.615 119.070 -0.027 0.000 2.321 39 H HA -0.348 4.062 4.556 -0.243 0.000 0.300 39 H C 1.881 177.190 175.328 -0.032 0.000 1.087 39 H CA 2.440 58.435 56.048 -0.089 0.000 1.319 39 H CB 0.274 30.056 29.762 0.033 0.000 1.379 39 H HN -0.621 7.642 8.280 0.105 0.079 0.501 40 A N -1.537 121.382 122.820 0.164 0.000 1.908 40 A HA -0.293 4.018 4.320 -0.016 0.000 0.218 40 A C 1.909 179.601 177.584 0.180 0.000 1.181 40 A CA 3.334 55.406 52.037 0.059 0.000 0.627 40 A CB -0.530 18.455 19.000 -0.025 0.000 0.818 40 A HN -0.159 8.081 8.150 0.150 0.000 0.445 41 V N -1.700 118.376 119.914 0.270 0.000 2.548 41 V HA -0.491 3.956 4.120 0.545 0.000 0.249 41 V C 2.290 178.490 176.094 0.177 0.000 1.055 41 V CA 3.720 66.217 62.300 0.330 0.000 1.065 41 V CB -0.465 31.510 31.823 0.254 0.000 0.681 41 V HN -0.592 7.639 8.190 0.216 0.089 0.462 42 Q N 0.354 120.152 119.800 -0.003 0.000 2.079 42 Q HA -0.325 3.988 4.340 -0.044 0.000 0.200 42 Q C 3.044 178.934 176.000 -0.185 0.000 0.974 42 Q CA 3.572 59.278 55.803 -0.161 0.000 0.840 42 Q CB 0.026 28.528 28.738 -0.393 0.000 0.898 42 Q HN -0.153 7.991 8.270 -0.014 0.117 0.430 43 Y N -1.432 118.825 120.300 -0.071 0.000 2.286 43 Y HA -0.257 4.202 4.550 -0.152 0.000 0.293 43 Y C 2.442 178.327 175.900 -0.025 0.000 1.124 43 Y CA 2.894 60.905 58.100 -0.149 0.000 1.178 43 Y CB -0.228 38.044 38.460 -0.314 0.000 1.010 43 Y HN -0.237 7.875 8.280 -0.281 0.000 0.536 44 F N -0.805 119.263 119.950 0.198 0.000 2.075 44 F HA -0.357 4.259 4.527 0.149 0.000 0.297 44 F C 1.906 177.787 175.800 0.135 0.000 1.113 44 F CA 3.708 61.801 58.000 0.156 0.000 1.218 44 F CB -0.499 38.596 39.000 0.157 0.000 0.984 44 F HN -0.159 8.219 8.300 0.129 0.000 0.472 45 L N -3.235 118.183 121.223 0.324 0.000 2.141 45 L HA -0.480 3.977 4.340 0.194 0.000 0.209 45 L C 1.861 178.852 176.870 0.202 0.000 1.094 45 L CA 2.825 57.794 54.840 0.214 0.000 0.763 45 L CB -0.756 41.399 42.059 0.161 0.000 0.908 45 L HN 0.032 8.456 8.230 0.323 0.000 0.437 46 H N 0.103 119.230 119.070 0.095 0.000 2.387 46 H HA -0.307 4.314 4.556 0.108 0.000 0.299 46 H C 2.338 177.691 175.328 0.041 0.000 1.090 46 H CA 4.138 60.198 56.048 0.019 0.000 1.332 46 H CB 0.095 29.774 29.762 -0.138 0.000 1.386 46 H HN -0.577 7.749 8.280 0.264 0.112 0.516 47 V N -1.078 118.955 119.914 0.198 0.000 2.323 47 V HA -0.419 3.786 4.120 0.142 0.000 0.244 47 V C 1.658 177.847 176.094 0.158 0.000 1.041 47 V CA 3.960 66.361 62.300 0.169 0.000 1.025 47 V CB -0.394 31.541 31.823 0.187 0.000 0.656 47 V HN -0.558 7.679 8.190 0.255 0.107 0.451 48 V N -1.553 118.457 119.914 0.160 0.000 2.392 48 V HA -0.484 3.699 4.120 0.105 0.000 0.249 48 V C 2.409 178.565 176.094 0.102 0.000 1.059 48 V CA 3.165 65.537 62.300 0.119 0.000 1.051 48 V CB -1.232 30.655 31.823 0.107 0.000 0.658 48 V HN -0.423 7.882 8.190 0.191 0.000 0.455 49 K N -0.972 119.501 120.400 0.123 0.000 2.031 49 K HA -0.245 4.104 4.320 0.049 0.000 0.205 49 K C 2.037 178.682 176.600 0.074 0.000 1.049 49 K CA 2.504 58.846 56.287 0.091 0.000 0.939 49 K CB 0.111 32.676 32.500 0.109 0.000 0.717 49 K HN -0.077 8.247 8.250 0.145 0.013 0.438 50 Y N -2.697 117.531 120.300 -0.121 0.000 2.117 50 Y HA -0.247 4.234 4.550 -0.115 0.000 0.277 50 Y C 0.488 176.364 175.900 -0.040 0.000 1.104 50 Y CA 2.402 60.433 58.100 -0.115 0.000 1.089 50 Y CB 1.209 39.562 38.460 -0.178 0.000 0.999 50 Y HN -0.459 8.032 8.280 0.352 0.000 0.480 51 E N -2.820 117.489 120.200 0.182 0.000 2.551 51 E HA 0.096 4.492 4.350 0.076 0.000 0.321 51 E C -1.938 174.722 176.600 0.100 0.000 0.975 51 E CA -1.333 55.132 56.400 0.108 0.000 0.784 51 E CB 0.853 30.612 29.700 0.098 0.000 1.493 51 E HN -0.375 8.119 8.360 0.223 0.000 0.385 52 A N 3.096 125.967 122.820 0.086 0.000 2.281 52 A HA -0.116 4.265 4.320 0.101 0.000 0.271 52 A C 0.226 177.850 177.584 0.066 0.000 1.196 52 A CA -0.068 52.019 52.037 0.083 0.000 0.807 52 A CB 0.433 19.476 19.000 0.072 0.000 1.138 52 A HN 0.328 8.523 8.150 0.075 0.000 0.506 53 Q N -1.730 118.108 119.800 0.062 0.000 2.123 53 Q HA -0.110 4.259 4.340 0.049 0.000 0.196 53 Q C 0.751 176.774 176.000 0.038 0.000 0.958 53 Q CA 1.263 57.096 55.803 0.050 0.000 0.841 53 Q CB 0.644 29.413 28.738 0.051 0.000 0.915 53 Q HN 0.260 8.572 8.270 0.069 0.000 0.455 54 G N -2.187 106.634 108.800 0.035 0.000 2.548 54 G HA2 -0.065 3.909 3.960 0.024 0.000 0.301 54 G HA3 -0.065 3.908 3.960 0.022 0.000 0.301 54 G C -1.374 173.539 174.900 0.021 0.000 1.349 54 G CA -0.264 44.852 45.100 0.025 0.000 0.792 54 G HN -0.682 7.631 8.290 0.039 0.000 0.481 55 D N -0.043 120.366 120.400 0.015 0.000 2.077 55 D HA -0.235 4.412 4.640 0.012 0.000 0.193 55 D C 2.043 178.347 176.300 0.008 0.000 0.989 55 D CA 3.163 57.169 54.000 0.011 0.000 0.831 55 D CB 0.150 40.955 40.800 0.007 0.000 0.979 55 D HN -0.098 8.280 8.370 0.014 0.000 0.449 56 K N -1.068 119.335 120.400 0.006 0.000 2.147 56 K HA -0.201 4.118 4.320 -0.002 0.000 0.205 56 K C 2.023 178.624 176.600 0.002 0.000 1.049 56 K CA 2.568 58.856 56.287 0.002 0.000 0.936 56 K CB -0.306 32.195 32.500 0.002 0.000 0.722 56 K HN 0.093 8.347 8.250 0.007 0.000 0.446 57 A N -1.456 121.371 122.820 0.011 0.000 1.902 57 A HA -0.226 4.101 4.320 0.012 0.000 0.217 57 A C 2.085 179.676 177.584 0.012 0.000 1.181 57 A CA 2.916 54.963 52.037 0.016 0.000 0.623 57 A CB -0.707 18.312 19.000 0.032 0.000 0.818 57 A HN 0.135 8.189 8.150 0.014 0.105 0.443 58 K N -1.882 118.527 120.400 0.016 0.000 2.057 58 K HA -0.459 3.877 4.320 0.027 0.000 0.207 58 K C 2.578 179.174 176.600 -0.008 0.000 1.049 58 K CA 3.661 59.957 56.287 0.015 0.000 0.931 58 K CB -0.343 32.169 32.500 0.020 0.000 0.714 58 K HN -0.304 7.957 8.250 0.018 0.000 0.440 59 Q N -1.514 118.278 119.800 -0.012 0.000 2.170 59 Q HA -0.282 4.043 4.340 -0.024 0.000 0.203 59 Q C 2.588 178.561 176.000 -0.046 0.000 0.976 59 Q CA 3.099 58.887 55.803 -0.025 0.000 0.858 59 Q CB -0.437 28.289 28.738 -0.020 0.000 0.907 59 Q HN -0.526 7.741 8.270 -0.005 0.000 0.433 60 S N 0.215 115.887 115.700 -0.047 0.000 2.383 60 S HA -0.228 4.199 4.470 -0.072 0.000 0.227 60 S C 2.194 176.715 174.600 -0.131 0.000 1.026 60 S CA 3.528 61.684 58.200 -0.073 0.000 0.981 60 S CB -0.218 62.952 63.200 -0.049 0.000 0.818 60 S HN -0.614 7.554 8.310 -0.030 0.124 0.472 61 I N 1.486 121.978 120.570 -0.131 0.000 2.439 61 I HA -0.468 3.450 4.170 -0.420 0.000 0.251 61 I C 1.540 177.556 176.117 -0.169 0.000 1.139 61 I CA 3.452 64.616 61.300 -0.227 0.000 1.438 61 I CB -0.430 37.504 38.000 -0.111 0.000 1.085 61 I HN -0.564 7.514 8.210 -0.074 0.087 0.427 62 R N -0.241 120.205 120.500 -0.090 0.000 2.081 62 R HA -0.385 3.931 4.340 -0.039 0.000 0.235 62 R C 2.392 178.637 176.300 -0.091 0.000 1.131 62 R CA 3.980 60.042 56.100 -0.062 0.000 0.960 62 R CB -0.353 29.924 30.300 -0.038 0.000 0.856 62 R HN 0.069 8.297 8.270 -0.070 0.000 0.436 63 A N -2.318 120.434 122.820 -0.113 0.000 1.930 63 A HA -0.265 3.989 4.320 -0.111 0.000 0.217 63 A C 1.697 179.157 177.584 -0.207 0.000 1.175 63 A CA 2.969 54.926 52.037 -0.134 0.000 0.627 63 A CB -0.539 18.390 19.000 -0.118 0.000 0.815 63 A HN -0.444 7.642 8.150 -0.107 0.000 0.443 64 K N -1.348 118.896 120.400 -0.260 0.000 2.062 64 K HA -0.190 3.813 4.320 -0.528 0.000 0.205 64 K C 2.058 178.471 176.600 -0.310 0.000 1.051 64 K CA 3.070 59.116 56.287 -0.402 0.000 0.941 64 K CB -0.087 32.175 32.500 -0.397 0.000 0.719 64 K HN -0.641 7.384 8.250 -0.234 0.084 0.440 65 C N -2.186 117.031 119.300 -0.138 0.000 2.422 65 C HA -0.197 4.403 4.460 0.233 0.000 0.279 65 C C 1.772 176.773 174.990 0.019 0.000 1.305 65 C CA 4.343 63.391 59.018 0.050 0.000 1.757 65 C CB -1.372 26.403 27.740 0.059 0.000 1.962 65 C HN 0.740 8.741 8.230 -0.186 0.117 0.499 66 T N 0.386 114.898 114.554 -0.070 0.000 2.978 66 T HA -0.198 4.137 4.350 -0.026 0.000 0.262 66 T C 1.358 175.986 174.700 -0.120 0.000 1.063 66 T CA 3.536 65.596 62.100 -0.068 0.000 1.140 66 T CB 0.054 68.880 68.868 -0.070 0.000 0.886 66 T HN -0.446 7.706 8.240 -0.107 0.023 0.470 67 E N 2.716 122.772 120.200 -0.241 0.000 2.031 67 E HA -0.300 3.915 4.350 -0.226 0.000 0.193 67 E C 2.327 178.746 176.600 -0.302 0.000 0.994 67 E CA 3.367 59.569 56.400 -0.330 0.000 0.800 67 E CB -0.326 29.059 29.700 -0.526 0.000 0.752 67 E HN -0.583 7.511 8.360 -0.279 0.099 0.447 68 Y N -2.273 117.974 120.300 -0.089 0.000 2.242 68 Y HA -0.223 4.131 4.550 -0.326 0.000 0.291 68 Y C 2.310 178.124 175.900 -0.143 0.000 1.137 68 Y CA 2.827 60.836 58.100 -0.152 0.000 1.181 68 Y CB -0.402 38.079 38.460 0.036 0.000 0.989 68 Y HN -0.213 7.768 8.280 -0.498 0.000 0.527 69 L N -1.011 120.264 121.223 0.086 0.000 2.083 69 L HA -0.501 3.888 4.340 0.082 0.000 0.209 69 L C 1.999 178.866 176.870 -0.005 0.000 1.083 69 L CA 3.184 58.055 54.840 0.052 0.000 0.752 69 L CB -0.446 41.644 42.059 0.052 0.000 0.899 69 L HN -0.513 7.772 8.230 0.091 0.000 0.433 70 D N -1.674 118.701 120.400 -0.041 0.000 2.117 70 D HA -0.263 4.363 4.640 -0.024 0.000 0.198 70 D C 2.271 178.535 176.300 -0.061 0.000 0.982 70 D CA 3.554 57.526 54.000 -0.047 0.000 0.828 70 D CB 0.053 40.816 40.800 -0.062 0.000 0.967 70 D HN -0.282 8.045 8.370 -0.055 0.009 0.464 71 R N -0.614 119.810 120.500 -0.127 0.000 2.062 71 R HA -0.262 4.016 4.340 -0.104 0.000 0.231 71 R C 2.135 178.354 176.300 -0.134 0.000 1.136 71 R CA 3.177 59.169 56.100 -0.180 0.000 0.948 71 R CB 0.121 30.191 30.300 -0.384 0.000 0.845 71 R HN -0.652 7.450 8.270 -0.149 0.079 0.430 72 A N -1.118 121.612 122.820 -0.149 0.000 1.972 72 A HA -0.323 4.049 4.320 0.085 0.000 0.219 72 A C 1.788 179.392 177.584 0.033 0.000 1.169 72 A CA 3.221 55.268 52.037 0.018 0.000 0.635 72 A CB -0.784 18.285 19.000 0.115 0.000 0.810 72 A HN 0.511 8.537 8.150 -0.206 0.000 0.446 73 E N -1.624 118.585 120.200 0.016 0.000 2.051 73 E HA -0.354 4.009 4.350 0.022 0.000 0.192 73 E C 2.766 179.386 176.600 0.033 0.000 0.991 73 E CA 3.503 59.916 56.400 0.021 0.000 0.799 73 E CB -0.237 29.473 29.700 0.015 0.000 0.748 73 E HN 0.015 8.251 8.360 -0.003 0.122 0.449 74 K N -1.124 119.306 120.400 0.050 0.000 2.103 74 K HA -0.195 4.181 4.320 0.092 0.000 0.204 74 K C 2.578 179.285 176.600 0.178 0.000 1.052 74 K CA 2.721 59.070 56.287 0.103 0.000 0.945 74 K CB 0.050 32.611 32.500 0.102 0.000 0.722 74 K HN -0.700 7.568 8.250 0.030 0.000 0.443 75 L N -0.755 120.565 121.223 0.161 0.000 1.989 75 L HA -0.424 4.248 4.340 0.553 0.000 0.211 75 L C 1.522 178.248 176.870 -0.240 0.000 1.071 75 L CA 3.975 58.919 54.840 0.172 0.000 0.749 75 L CB -0.021 42.152 42.059 0.189 0.000 0.890 75 L HN -0.027 8.197 8.230 0.108 0.070 0.431 76 K N -2.725 117.604 120.400 -0.117 0.000 2.211 76 K HA -0.381 3.801 4.320 -0.230 0.000 0.203 76 K C 2.121 178.628 176.600 -0.154 0.000 1.050 76 K CA 3.105 59.298 56.287 -0.157 0.000 0.945 76 K CB -0.777 31.688 32.500 -0.058 0.000 0.732 76 K HN 0.095 8.332 8.250 -0.022 0.000 0.451 77 E N 0.796 120.957 120.200 -0.065 0.000 2.023 77 E HA -0.379 3.969 4.350 -0.002 0.000 0.196 77 E C 2.477 179.087 176.600 0.017 0.000 1.003 77 E CA 3.111 59.513 56.400 0.004 0.000 0.809 77 E CB -0.011 29.730 29.700 0.068 0.000 0.755 77 E HN -0.563 7.653 8.360 -0.024 0.130 0.449 78 Y N -3.941 116.386 120.300 0.045 0.000 2.263 78 Y HA -0.176 4.390 4.550 0.027 0.000 0.292 78 Y C 1.373 177.294 175.900 0.035 0.000 1.130 78 Y CA 2.064 60.186 58.100 0.037 0.000 1.179 78 Y CB -0.244 38.240 38.460 0.041 0.000 0.998 78 Y HN -0.624 7.733 8.280 0.129 0.000 0.532 79 L N -0.770 119.973 121.223 -0.800 0.000 2.083 79 L HA -0.357 3.787 4.340 -0.327 0.000 0.209 79 L C 1.971 178.743 176.870 -0.163 0.000 1.083 79 L CA 2.408 56.950 54.840 -0.497 0.000 0.752 79 L CB 0.038 41.770 42.059 -0.545 0.000 0.899 79 L HN -0.175 7.325 8.230 -1.217 0.000 0.433 80 K N -2.561 117.762 120.400 -0.129 0.000 2.186 80 K HA -0.100 4.191 4.320 -0.049 0.000 0.202 80 K C 0.495 177.087 176.600 -0.013 0.000 1.052 80 K CA 0.967 57.222 56.287 -0.054 0.000 0.965 80 K CB 0.305 32.779 32.500 -0.044 0.000 0.746 80 K HN -0.052 7.981 8.250 -0.171 0.115 0.457 81 N N 0.000 118.705 118.700 0.009 0.000 1.763 81 N HA 0.000 4.755 4.740 0.025 0.000 0.220 81 N CA 0.000 53.072 53.050 0.036 0.000 0.885 81 N CB 0.000 38.525 38.487 0.064 0.000 1.341 81 N HN 0.000 8.291 8.380 0.000 0.089 0.667