For BMRB entry 19751: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 120.262 1.934 RESID 2 (E): HA 4.235 4.235 4.646 -0.411 RESID 2 (E): C 175.712 175.712 175.754 -0.042 RESID 2 (E): CA 56.632 56.632 55.936 0.696 RESID 2 (E): CB 29.971 29.971 30.388 -0.417 RESID 2 (E): H 8.617 8.617 8.235 0.382 RESID 3 (S): N 116.623 116.623 116.640 -0.017 RESID 3 (S): HA 4.597 4.597 4.670 -0.073 RESID 3 (S): C 174.294 174.294 174.097 0.197 RESID 3 (S): CA 58.386 58.386 58.045 0.341 RESID 3 (S): CB 64.039 64.039 64.730 -0.691 RESID 3 (S): H 8.305 8.305 8.472 -0.167 RESID 4 (V): N 121.759 121.759 127.375 -5.616 RESID 4 (V): HA 4.309 4.309 4.266 0.043 RESID 4 (V): C 176.177 176.177 175.507 0.670 RESID 4 (V): CA 61.709 61.709 62.203 -0.494 RESID 4 (V): CB 33.355 33.355 31.670 1.685 RESID 4 (V): H 8.303 8.303 8.876 -0.573 RESID 5 (T): N 118.335 118.335 124.345 -6.010 RESID 5 (T): HA 4.592 4.592 4.439 0.153 RESID 5 (T): C 173.579 173.579 173.835 -0.256 RESID 5 (T): CA 62.022 62.022 62.397 -0.375 RESID 5 (T): CB 70.047 70.047 67.918 2.129 RESID 5 (T): H 8.319 8.319 8.604 -0.285 RESID 6 (M): N 123.858 123.858 123.463 0.395 RESID 6 (M): CA 57.260 57.260 54.924 2.336 RESID 6 (M): CB 33.780 33.780 33.807 -0.028 RESID 6 (M): H 8.035 8.035 7.771 0.264 RESID 7 (D): HA 4.497 4.497 4.919 -0.422 RESID 7 (D): CA 55.150 55.150 53.880 1.270 RESID 7 (D): CB 41.264 41.264 42.960 -1.696 RESID 8 (G): N 114.130 114.130 109.514 4.616 RESID 8 (G): CA 45.613 45.613 44.963 0.650 RESID 8 (G): H 8.386 8.386 8.381 0.005 RESID 9 (K): N 120.803 120.803 120.488 0.315 RESID 9 (K): HA 4.344 4.344 4.562 -0.218 RESID 9 (K): H 8.021 8.021 8.256 -0.235 RESID 10 (Q): N 120.522 120.522 123.681 -3.159 RESID 10 (Q): HA 4.467 4.467 4.535 -0.068 RESID 10 (Q): CA 55.281 55.281 55.086 0.195 RESID 10 (Q): CB 30.410 30.410 30.254 0.156 RESID 10 (Q): H 8.246 8.246 8.389 -0.143 RESID 11 (Y): N 121.213 121.213 121.256 -0.043 RESID 11 (Y): HA 4.299 4.299 4.760 -0.461 RESID 11 (Y): CA 56.949 56.949 57.856 -0.907 RESID 11 (Y): CB 43.274 43.274 39.269 4.005 RESID 11 (Y): H 8.873 8.873 8.560 0.313 RESID 12 (S): N 117.406 117.406 119.641 -2.235 RESID 12 (S): HA 4.715 4.715 4.475 0.240 RESID 12 (S): CA 57.374 57.374 57.255 0.119 RESID 12 (S): CB 63.946 63.946 65.255 -1.309 RESID 12 (S): H 9.047 9.047 7.798 1.249 RESID 13 (T): N 112.091 112.091 116.544 -4.453 RESID 13 (T): HA 4.929 4.929 4.500 0.429 RESID 13 (T): CA 60.716 60.716 61.794 -1.078 RESID 13 (T): CB 71.808 71.808 69.105 2.703 RESID 13 (T): H 8.235 8.235 8.093 0.142 RESID 14 (I): N 120.891 120.891 123.756 -2.865 RESID 14 (I): H 9.108 9.108 7.985 1.123 RESID 15 (E): N 127.598 127.598 126.345 1.253 RESID 15 (E): H 8.300 8.300 8.375 -0.075 RESID 16 (V): N 126.224 126.224 119.942 6.282 RESID 16 (V): HA 4.284 4.284 4.242 0.042 RESID 16 (V): CA 61.835 61.835 60.907 0.928 RESID 16 (V): CB 34.896 34.896 34.420 0.476 RESID 16 (V): H 9.320 9.320 8.060 1.260 RESID 17 (N): N 123.394 123.394 120.648 2.746 RESID 17 (N): HA 5.164 5.164 4.505 0.659 RESID 17 (N): CA 53.549 53.549 53.434 0.115 RESID 17 (N): CB 37.215 37.215 37.638 -0.423 RESID 17 (N): H 9.310 9.310 8.943 0.367 RESID 18 (G): H 9.024 9.024 8.281 0.743 RESID 19 (Q): N 119.994 119.994 120.224 -0.230 RESID 19 (Q): H 7.990 7.990 7.870 0.120 RESID 20 (T): N 117.472 117.472 116.878 0.594 RESID 20 (T): HA 4.384 4.384 4.660 -0.276 RESID 20 (T): CA 63.334 63.334 61.350 1.984 RESID 20 (T): CB 69.401 69.401 70.224 -0.823 RESID 20 (T): H 8.401 8.401 8.291 0.110 RESID 21 (Y): N 126.847 126.847 124.189 2.658 RESID 21 (Y): HA 4.162 4.162 4.665 -0.503 RESID 21 (Y): CA 57.487 57.487 57.854 -0.367 RESID 21 (Y): CB 43.330 43.330 40.143 3.187 RESID 21 (Y): H 9.367 9.367 8.477 0.890 RESID 22 (L): N 118.537 118.537 127.006 -8.469 RESID 22 (L): HA 4.192 4.192 4.671 -0.479 RESID 22 (L): CA 56.922 56.922 54.411 2.511 RESID 22 (L): CB 43.212 43.212 43.081 0.131 RESID 22 (L): H 9.060 9.060 8.182 0.878 RESID 24 (P): HA 4.391 4.391 4.438 -0.047 RESID 24 (P): CA 63.334 63.334 63.065 0.269 RESID 24 (P): CB 32.140 32.140 32.086 0.054 RESID 25 (D): N 121.554 121.554 123.572 -2.018 RESID 25 (D): HA 4.592 4.592 4.669 -0.077 RESID 25 (D): CA 54.308 54.308 54.326 -0.018 RESID 25 (D): CB 41.087 41.087 42.629 -1.542 RESID 25 (D): H 8.324 8.324 8.482 -0.158 RESID 26 (N): HA 4.739 4.739 4.703 0.036 RESID 26 (N): CA 52.656 52.656 53.218 -0.562 RESID 26 (N): CB 39.132 39.132 39.000 0.132 RESID 27 (G): N 109.206 109.206 109.911 -0.705 RESID 27 (G): CA 45.414 45.414 44.950 0.464 RESID 27 (G): H 8.494 8.494 8.007 0.487 RESID 28 (S): N 116.238 116.238 112.614 3.624 RESID 28 (S): HA 4.384 4.384 4.129 0.255 RESID 28 (S): CA 60.226 60.226 58.691 1.535 RESID 28 (S): CB 63.818 63.818 63.077 0.741 RESID 28 (S): H 8.372 8.372 8.468 -0.096 RESID 29 (K): N 121.905 121.905 120.747 1.158 RESID 29 (K): HA 4.331 4.331 4.094 0.237 RESID 29 (K): CA 56.353 56.353 58.167 -1.814 RESID 29 (K): CB 33.347 33.347 33.008 0.339 RESID 29 (K): H 8.027 8.027 8.088 -0.061 RESID 30 (K): N 122.663 122.663 119.189 3.474 RESID 30 (K): HA 4.294 4.294 4.436 -0.142 RESID 30 (K): CA 56.214 56.214 55.868 0.346 RESID 30 (K): CB 33.171 33.171 33.278 -0.107 RESID 30 (K): H 8.223 8.223 8.064 0.159 RESID 31 (R): N 123.469 123.469 121.557 1.912 RESID 31 (R): HA 4.355 4.355 4.637 -0.282 RESID 31 (R): CA 56.295 56.295 56.697 -0.403 RESID 31 (R): CB 31.854 31.854 31.020 0.834 RESID 31 (R): H 8.404 8.404 8.892 -0.488 RESID 32 (V): N 122.456 122.456 117.361 5.095 RESID 32 (V): HA 4.243 4.243 4.607 -0.364 RESID 32 (V): CA 62.316 62.316 60.414 1.902 RESID 32 (V): CB 32.863 32.863 34.030 -1.167 RESID 32 (V): H 8.214 8.214 7.744 0.470 RESID 33 (A): N 127.685 127.685 125.876 1.809 RESID 33 (A): HA 4.302 4.302 4.776 -0.474 RESID 33 (A): CA 52.617 52.617 52.039 0.578 RESID 33 (A): CB 19.308 19.308 20.065 -0.757 RESID 33 (A): H 8.374 8.374 8.419 -0.045 RESID 34 (R): N 119.922 119.922 122.098 -2.176 RESID 34 (R): HA 4.323 4.323 4.457 -0.134 RESID 34 (R): CA 56.820 56.820 55.997 0.823 RESID 34 (R): CB 30.160 30.160 30.962 -0.802 RESID 34 (R): H 8.652 8.652 8.698 -0.046 RESID 35 (S): N 116.881 116.881 118.761 -1.880 RESID 35 (S): HA 4.543 4.543 4.816 -0.273 RESID 35 (S): CA 58.440 58.440 57.660 0.779 RESID 35 (S): CB 64.094 64.094 63.987 0.107 RESID 35 (S): H 8.359 8.359 8.689 -0.330 RESID 36 (L): N 124.595 124.595 127.052 -2.457 RESID 36 (L): HA 4.373 4.373 4.613 -0.240 RESID 36 (L): CA 55.594 55.594 56.114 -0.520 RESID 36 (L): CB 42.278 42.278 43.919 -1.641 RESID 36 (L): H 8.546 8.546 7.889 0.657 RESID 37 (D): N 119.422 119.422 125.366 -5.944 RESID 37 (D): HA 4.592 4.592 4.821 -0.229 RESID 37 (D): CA 54.308 54.308 53.865 0.443 RESID 37 (D): CB 41.182 41.182 40.495 0.687 RESID 37 (D): H 8.186 8.186 8.618 -0.432 RESID 38 (S): N 116.413 116.413 118.744 -2.331 RESID 38 (S): HA 4.450 4.450 4.722 -0.272 RESID 38 (S): CA 58.499 58.499 58.155 0.344 RESID 38 (S): CB 63.818 63.818 63.598 0.220 RESID 38 (S): H 8.177 8.177 8.564 -0.387 RESID 39 (K): N 123.095 123.095 124.905 -1.810 RESID 39 (K): HA 4.337 4.337 4.408 -0.071 RESID 39 (K): CA 56.679 56.679 56.290 0.389 RESID 39 (K): CB 32.232 32.232 32.947 -0.715 RESID 39 (K): H 8.379 8.379 8.674 -0.295 RESID 40 (V): N 122.475 122.475 121.499 0.976 RESID 40 (V): HA 4.388 4.388 3.934 0.454 RESID 40 (V): CA 60.161 60.161 61.602 -1.441 RESID 40 (V): CB 32.615 32.615 31.223 1.392 RESID 40 (V): H 8.069 8.069 8.111 -0.042 RESID 41 (P): HA 4.421 4.421 4.430 -0.009 RESID 41 (P): CA 62.758 62.758 63.246 -0.488 RESID 41 (P): CB 32.307 32.307 30.582 1.725 RESID 42 (Q): N 121.230 121.230 121.822 -0.592 RESID 42 (Q): HA 4.279 4.279 4.590 -0.311 RESID 42 (Q): CA 56.028 56.028 55.771 0.257 RESID 42 (Q): CB 29.719 29.719 30.976 -1.257 RESID 42 (Q): H 8.482 8.482 8.127 0.355 RESID 43 (Q): N 121.831 121.831 123.144 -1.313 RESID 43 (Q): HA 4.389 4.389 4.621 -0.232 RESID 43 (Q): CA 55.924 55.924 55.341 0.583 RESID 43 (Q): CB 29.529 29.529 30.951 -1.422 RESID 43 (Q): H 8.506 8.506 8.436 0.070 RESID 44 (T): N 116.251 116.251 114.227 2.024 RESID 44 (T): HA 4.302 4.302 4.646 -0.344 RESID 44 (T): CA 61.922 61.922 62.080 -0.158 RESID 44 (T): CB 69.811 69.811 68.769 1.042 RESID 44 (T): H 8.231 8.231 8.474 -0.243 RESID 45 (L): N 125.046 125.046 127.419 -2.373 RESID 45 (L): HA 4.498 4.498 4.339 0.159 RESID 45 (L): CA 55.107 55.107 55.820 -0.713 RESID 45 (L): CB 42.812 42.812 42.582 0.230 RESID 45 (L): H 8.257 8.257 8.845 -0.588 RESID 46 (R): N 120.522 120.522 115.853 4.669 RESID 46 (R): HA 4.233 4.233 4.414 -0.181 RESID 46 (R): CA 56.464 56.464 55.847 0.617 RESID 46 (R): CB 29.971 29.971 31.367 -1.396 RESID 46 (R): H 8.007 8.007 7.799 0.208 RESID 47 (R): N 121.010 121.010 122.341 -1.331 RESID 47 (R): H 8.324 8.324 8.507 -0.183 RESID 48 (G): CA 45.340 45.340 44.425 0.915 RESID 49 (D): N 120.513 120.513 123.946 -3.433 RESID 49 (D): HA 4.619 4.619 4.999 -0.380 RESID 49 (D): CA 54.330 54.330 53.670 0.660 RESID 49 (D): CB 41.163 41.163 42.601 -1.438 RESID 49 (D): H 8.225 8.225 8.242 -0.017 RESID 50 (V): N 119.718 119.718 118.785 0.933 RESID 50 (V): HA 4.072 4.072 4.512 -0.440 RESID 50 (V): CA 62.402 62.402 61.525 0.877 RESID 50 (V): CB 32.794 32.794 33.411 -0.617 RESID 50 (V): H 8.024 8.024 8.320 -0.296 RESID 51 (L): N 125.249 125.249 125.784 -0.535 RESID 51 (L): HA 4.346 4.346 4.577 -0.231 RESID 51 (L): CA 55.370 55.370 55.283 0.086 RESID 51 (L): CB 42.379 42.379 42.263 0.116 RESID 51 (L): H 8.305 8.305 8.240 0.065 RESID 52 (M): HA 4.458 4.458 4.171 0.287 RESID 52 (M): CA 55.417 55.417 55.620 -0.203 RESID 52 (M): CB 32.264 32.264 32.093 0.171 RESID 53 (Q): N 121.447 121.447 118.758 2.689 RESID 53 (Q): HA 4.307 4.307 4.545 -0.238 RESID 53 (Q): CA 56.214 56.214 55.152 1.062 RESID 53 (Q): CB 29.697 29.697 29.229 0.468 RESID 53 (Q): H 8.373 8.373 8.258 0.115 RESID 54 (G): N 110.484 110.484 112.244 -1.760 RESID 54 (G): CA 45.250 45.250 45.640 -0.390 RESID 54 (G): H 8.456 8.456 8.676 -0.220 RESID 55 (A): N 123.673 123.673 123.100 0.573 RESID 55 (A): HA 4.307 4.307 4.057 0.250 RESID 55 (A): C 177.397 177.397 177.078 0.319 RESID 55 (A): CA 52.617 52.617 52.452 0.165 RESID 55 (A): CB 19.308 19.308 18.150 1.158 RESID 55 (A): H 8.113 8.113 8.402 -0.289 RESID 56 (A): N 123.295 123.295 121.346 1.949 RESID 56 (A): HA 4.303 4.303 4.560 -0.257 RESID 56 (A): C 177.446 177.446 175.968 1.478 RESID 56 (A): CA 52.433 52.433 51.758 0.674 RESID 56 (A): CB 19.308 19.308 20.016 -0.708 RESID 56 (A): H 8.297 8.297 7.972 0.325 RESID 57 (S): N 116.534 116.534 115.802 0.732 RESID 57 (S): HA 4.737 4.737 4.957 -0.220 RESID 57 (S): CA 56.332 56.332 57.383 -1.051 RESID 57 (S): CB 63.567 63.567 64.465 -0.898 RESID 57 (S): H 8.258 8.258 8.218 0.040 RESID 58 (P): HA 4.402 4.402 4.810 -0.408 RESID 58 (P): C 176.874 176.874 175.197 1.677 RESID 58 (P): CA 63.357 63.357 63.074 0.283 RESID 58 (P): CB 32.035 32.035 32.673 -0.638 RESID 59 (E): N 120.545 120.545 118.015 2.530 RESID 59 (E): HA 4.236 4.236 4.410 -0.174 RESID 59 (E): C 176.383 176.383 173.974 2.409 RESID 59 (E): CA 56.575 56.575 56.266 0.309 RESID 59 (E): CB 30.103 30.103 30.924 -0.820 RESID 59 (E): H 8.556 8.556 8.326 0.230 RESID 60 (L): N 122.946 122.946 122.252 0.694 RESID 60 (L): HA 4.444 4.444 4.662 -0.218 RESID 60 (L): C 177.201 177.201 174.880 2.321 RESID 60 (L): CA 55.120 55.120 55.557 -0.437 RESID 60 (L): CB 42.288 42.288 43.204 -0.916 RESID 60 (L): H 8.205 8.205 8.566 -0.361 RESID 61 (T): N 115.168 115.168 117.546 -2.378 RESID 61 (T): HA 4.380 4.380 4.592 -0.212 RESID 61 (T): C 174.201 174.201 173.159 1.042 RESID 61 (T): CA 61.792 61.792 61.476 0.316 RESID 61 (T): CB 69.770 69.770 69.559 0.211 RESID 61 (T): H 8.149 8.149 8.132 0.017 RESID 62 (V): N 121.650 121.650 126.095 -4.445 RESID 62 (V): HA 4.319 4.319 4.338 -0.019 RESID 62 (V): C 175.921 175.921 173.296 2.625 RESID 62 (V): CA 61.709 61.709 60.976 0.733 RESID 62 (V): CB 33.355 33.355 33.704 -0.349 RESID 62 (V): H 8.091 8.091 8.398 -0.307 RESID 63 (S): N 120.076 120.076 118.862 1.214 RESID 63 (S): HA 4.542 4.542 4.740 -0.198 RESID 63 (S): C 174.254 174.254 172.994 1.260 RESID 63 (S): CA 58.375 58.375 57.923 0.452 RESID 63 (S): CB 64.196 64.196 64.999 -0.803 RESID 63 (S): H 8.524 8.524 8.244 0.280 RESID 64 (G): N 109.912 109.912 111.466 -1.554 RESID 64 (G): CA 45.384 45.384 45.639 -0.255 RESID 64 (G): H 8.255 8.255 8.563 -0.308 RESID 65 (T): N 114.200 114.200 115.933 -1.733 RESID 65 (T): HA 4.929 4.929 5.211 -0.282 RESID 65 (T): CA 60.826 60.826 61.380 -0.555 RESID 65 (T): CB 71.805 71.805 72.625 -0.820 RESID 65 (T): H 8.468 8.468 8.352 0.116 RESID 66 (L): N 122.673 122.673 122.977 -0.304 RESID 66 (L): HA 4.921 4.921 4.830 0.091 RESID 66 (L): C 174.364 174.364 174.448 -0.084 RESID 66 (L): CA 53.410 53.410 54.465 -1.055 RESID 66 (L): CB 44.450 44.450 46.017 -1.567 RESID 66 (L): H 9.054 9.054 8.717 0.337 RESID 67 (L): N 124.219 124.219 126.810 -2.591 RESID 67 (L): HA 5.208 5.208 4.844 0.364 RESID 67 (L): C 177.107 177.107 175.826 1.281 RESID 67 (L): CA 53.773 53.773 54.219 -0.446 RESID 67 (L): CB 42.206 42.206 41.157 1.048 RESID 67 (L): H 8.927 8.927 9.156 -0.229 RESID 68 (V): N 121.113 121.113 125.325 -4.212 RESID 68 (V): HA 4.856 4.856 4.346 0.510 RESID 68 (V): C 174.079 174.079 174.438 -0.359 RESID 68 (V): CA 59.858 59.858 60.093 -0.235 RESID 68 (V): CB 35.015 35.015 34.385 0.630 RESID 68 (V): H 9.345 9.345 8.846 0.499 RESID 69 (E): N 127.682 127.682 130.897 -3.215 RESID 69 (E): HA 4.899 4.899 4.553 0.346 RESID 69 (E): C 173.485 173.485 174.879 -1.394 RESID 69 (E): CA 55.347 55.347 56.685 -1.338 RESID 69 (E): CB 28.971 28.971 28.814 0.157 RESID 69 (E): H 8.110 8.110 8.642 -0.532 RESID 70 (A): N 130.042 130.042 127.959 2.083 RESID 70 (A): HA 4.564 4.564 4.542 0.022 RESID 70 (A): C 174.853 174.853 175.806 -0.953 RESID 70 (A): CA 51.704 51.704 51.469 0.235 RESID 70 (A): CB 21.431 21.431 21.293 0.138 RESID 70 (A): H 7.991 7.991 7.767 0.224 RESID 71 (D): N 117.021 117.021 120.206 -3.185 RESID 71 (D): HA 4.580 4.580 4.747 -0.167 RESID 71 (D): C 175.160 175.160 176.716 -1.556 RESID 71 (D): CA 53.043 53.043 53.867 -0.824 RESID 71 (D): CB 40.922 40.922 43.170 -2.248 RESID 71 (D): H 8.025 8.025 8.492 -0.467 RESID 72 (D): N 119.867 119.867 121.111 -1.244 RESID 72 (D): HA 4.123 4.123 3.504 0.619 RESID 72 (D): C 177.598 177.598 177.159 0.439 RESID 72 (D): CA 58.457 58.457 57.065 1.393 RESID 72 (D): CB 39.989 39.989 40.781 -0.791 RESID 72 (D): H 8.644 8.644 8.585 0.059 RESID 73 (A): N 120.735 120.735 120.159 0.576 RESID 73 (A): HA 3.952 3.952 4.039 -0.087 RESID 73 (A): C 181.711 181.711 180.125 1.586 RESID 73 (A): CA 55.357 55.357 54.778 0.579 RESID 73 (A): CB 17.821 17.821 18.241 -0.420 RESID 73 (A): H 8.212 8.212 8.349 -0.137 RESID 74 (S): N 116.971 116.971 114.379 2.592 RESID 74 (S): HA 4.207 4.207 4.204 0.003 RESID 74 (S): C 176.918 176.918 176.187 0.731 RESID 74 (S): CA 61.632 61.632 60.242 1.390 RESID 74 (S): CB 62.233 62.233 63.289 -1.056 RESID 74 (S): H 8.376 8.376 7.499 0.877 RESID 75 (A): N 124.844 124.844 125.515 -0.671 RESID 75 (A): HA 3.822 3.822 3.794 0.028 RESID 75 (A): C 179.160 179.160 178.969 0.191 RESID 75 (A): CA 55.301 55.301 55.256 0.045 RESID 75 (A): CB 18.512 18.512 17.747 0.765 RESID 75 (A): H 9.121 9.121 7.764 1.357 RESID 76 (K): N 117.821 117.821 117.893 -0.072 RESID 76 (K): HA 3.805 3.805 3.974 -0.169 RESID 76 (K): C 179.175 179.175 178.596 0.579 RESID 76 (K): CA 60.138 60.138 59.321 0.817 RESID 76 (K): CB 32.362 32.362 31.802 0.560 RESID 76 (K): H 8.306 8.306 7.835 0.471 RESID 77 (A): N 122.703 122.703 120.967 1.736 RESID 77 (A): HA 4.190 4.190 4.138 0.052 RESID 77 (A): C 180.868 180.868 179.628 1.240 RESID 77 (A): CA 55.152 55.152 54.591 0.561 RESID 77 (A): CB 17.832 17.832 18.278 -0.446 RESID 77 (A): H 7.584 7.584 7.592 -0.008 RESID 78 (L): N 120.574 120.574 118.790 1.784 RESID 78 (L): HA 4.036 4.036 4.093 -0.057 RESID 78 (L): C 178.870 178.870 179.021 -0.151 RESID 78 (L): CA 57.888 57.888 56.804 1.084 RESID 78 (L): CB 42.479 42.479 42.023 0.456 RESID 78 (L): H 8.338 8.338 7.747 0.591 RESID 79 (A): N 121.156 121.156 121.865 -0.709 RESID 79 (A): HA 3.895 3.895 4.113 -0.218 RESID 79 (A): C 179.393 179.393 178.961 0.432 RESID 79 (A): CA 55.760 55.760 55.296 0.464 RESID 79 (A): CB 17.256 17.256 18.457 -1.202 RESID 79 (A): H 8.491 8.491 8.701 -0.210 RESID 80 (T): N 114.097 114.097 112.224 1.873 RESID 80 (T): HA 4.048 4.048 4.193 -0.145 RESID 80 (T): C 177.034 177.034 176.460 0.574 RESID 80 (T): CA 66.139 66.139 65.470 0.669 RESID 80 (T): CB 69.243 69.243 69.147 0.096 RESID 80 (T): H 8.111 8.111 7.713 0.398 RESID 81 (R): N 121.321 121.321 120.262 1.059 RESID 81 (R): HA 3.943 3.943 4.152 -0.209 RESID 81 (R): C 177.546 177.546 178.045 -0.499 RESID 81 (R): CA 59.040 59.040 58.459 0.582 RESID 81 (R): CB 30.723 30.723 30.373 0.350 RESID 81 (R): H 7.893 7.893 7.585 0.308 RESID 82 (H): N 113.320 113.320 115.042 -1.722 RESID 82 (H): HA 4.709 4.709 4.499 0.210 RESID 82 (H): C 174.918 174.918 175.922 -1.004 RESID 82 (H): CA 56.162 56.162 56.531 -0.368 RESID 82 (H): CB 31.508 31.508 30.370 1.138 RESID 82 (H): H 7.684 7.684 7.892 -0.208 RESID 83 (G): N 109.763 109.763 106.167 3.596 RESID 83 (G): C 174.866 174.866 174.141 0.725 RESID 83 (G): CA 47.277 47.277 44.913 2.365 RESID 83 (G): H 7.707 7.707 7.730 -0.023 RESID 84 (L): N 119.225 119.225 119.268 -0.043 RESID 84 (L): HA 4.834 4.834 4.483 0.351 RESID 84 (L): C 174.880 174.880 176.316 -1.436 RESID 84 (L): CA 52.869 52.869 54.115 -1.246 RESID 84 (L): CB 45.083 45.083 42.672 2.411 RESID 84 (L): H 8.672 8.672 7.300 1.372 RESID 85 (N): N 117.042 117.042 116.935 0.107 RESID 85 (N): HA 5.168 5.168 4.889 0.279 RESID 85 (N): C 175.212 175.212 174.022 1.190 RESID 85 (N): CA 51.858 51.858 52.421 -0.563 RESID 85 (N): CB 40.882 40.882 40.757 0.125 RESID 85 (N): H 8.955 8.955 8.441 0.514 RESID 86 (F): N 126.957 126.957 127.047 -0.090 RESID 86 (F): HA 4.441 4.441 4.485 -0.044 RESID 86 (F): C 173.744 173.744 174.907 -1.163 RESID 86 (F): CA 58.606 58.606 58.053 0.553 RESID 86 (F): CB 39.064 39.064 38.801 0.263 RESID 86 (F): H 9.221 9.221 8.974 0.247 RESID 87 (K): N 129.305 129.305 127.235 2.070 RESID 87 (K): HA 4.351 4.351 4.197 0.154 RESID 87 (K): C 175.203 175.203 175.722 -0.519 RESID 87 (K): CA 56.697 56.697 56.882 -0.185 RESID 87 (K): CB 33.574 33.574 33.747 -0.173 RESID 87 (K): H 8.397 8.397 8.576 -0.179 RESID 88 (Q): N 110.785 110.785 114.916 -4.131 RESID 88 (Q): HA 4.391 4.391 4.311 0.080 RESID 88 (Q): C 185.308 185.308 173.714 11.594 RESID 88 (Q): CA 54.753 54.753 54.800 -0.047 RESID 88 (Q): H 6.855 6.855 7.752 -0.897 RESID 89 (S): N 113.927 113.927 115.020 -1.093 RESID 89 (S): HA 5.298 5.298 5.524 -0.226 RESID 89 (S): C 173.757 173.757 174.040 -0.283 RESID 89 (S): CA 56.776 56.776 56.745 0.031 RESID 89 (S): CB 67.417 67.417 65.865 1.552 RESID 89 (S): H 8.718 8.718 8.454 0.264 RESID 90 (S): N 114.246 114.246 116.731 -2.485 RESID 90 (S): HA 4.597 4.597 4.713 -0.116 RESID 90 (S): CA 58.356 58.356 57.245 1.111 RESID 90 (S): CB 63.952 63.952 63.319 0.633 RESID 90 (S): H 8.479 8.479 8.720 -0.241 RESID 91 (G): N 116.101 116.101 109.254 6.847 RESID 91 (G): C 174.853 174.853 175.062 -0.209 RESID 91 (G): CA 47.155 47.155 44.785 2.370 RESID 91 (G): H 8.490 8.490 8.331 0.159 RESID 92 (G): N 107.199 107.199 108.205 -1.006 RESID 92 (G): CA 44.666 44.666 45.062 -0.396 RESID 92 (G): H 8.914 8.914 8.276 0.638 RESID 93 (I): N 118.958 118.958 115.004 3.954 RESID 93 (I): HA 4.738 4.738 4.890 -0.152 RESID 93 (I): C 175.050 175.050 173.216 1.834 RESID 93 (I): CA 58.535 58.535 59.767 -1.232 RESID 93 (I): CB 38.109 38.109 41.528 -3.419 RESID 93 (I): H 7.540 7.540 7.516 0.024 RESID 94 (A): N 131.032 131.032 127.614 3.418 RESID 94 (A): HA 4.728 4.728 5.261 -0.533 RESID 94 (A): C 174.512 174.512 177.314 -2.802 RESID 94 (A): CA 50.438 50.438 50.047 0.391 RESID 94 (A): CB 21.812 21.812 20.352 1.460 RESID 94 (A): H 9.561 9.561 9.124 0.437 RESID 95 (L): N 123.066 123.066 124.555 -1.489 RESID 95 (L): HA 4.963 4.963 4.887 0.076 RESID 95 (L): C 174.922 174.922 175.961 -1.039 RESID 95 (L): CA 54.515 54.515 54.553 -0.038 RESID 95 (L): CB 43.205 43.205 40.649 2.556 RESID 95 (L): H 8.641 8.641 8.491 0.150 RESID 96 (L): N 124.843 124.843 124.589 0.254 RESID 96 (L): HA 5.171 5.171 5.003 0.168 RESID 96 (L): C 175.059 175.059 177.114 -2.055 RESID 96 (L): CA 52.639 52.639 53.561 -0.922 RESID 96 (L): CB 44.269 44.269 43.129 1.140 RESID 96 (L): H 9.235 9.235 8.890 0.345 RESID 97 (E): N 121.306 121.306 120.664 0.642 RESID 97 (E): HA 4.859 4.859 4.629 0.230 RESID 97 (E): C 175.343 175.343 175.578 -0.235 RESID 97 (E): CA 55.091 55.091 54.638 0.453 RESID 97 (E): CB 33.415 33.415 30.723 2.692 RESID 97 (E): H 9.113 9.113 8.481 0.632 RESID 98 (A): N 126.658 126.658 127.520 -0.862 RESID 98 (A): HA 4.774 4.774 4.380 0.394 RESID 98 (A): C 176.880 176.880 176.922 -0.042 RESID 98 (A): CA 50.595 50.595 51.534 -0.939 RESID 98 (A): CB 21.383 21.383 19.741 1.642 RESID 98 (A): H 8.731 8.731 8.512 0.219 RESID 99 (K): N 121.674 121.674 122.564 -0.890 RESID 99 (K): H 8.636 8.636 8.288 0.348 RESID 100 (P): HA 4.462 4.462 4.199 0.263 RESID 100 (P): CA 63.488 63.488 63.573 -0.085 RESID 100 (P): CB 32.186 32.186 30.908 1.278 RESID 101 (G): N 110.695 110.695 114.760 -4.065 RESID 101 (G): C 174.676 174.676 174.419 0.257 RESID 101 (G): CA 45.183 45.183 44.869 0.314 RESID 101 (G): H 8.709 8.709 8.320 0.389 RESID 102 (T): N 116.771 116.771 118.088 -1.317 RESID 102 (T): HA 4.134 4.134 4.338 -0.204 RESID 102 (T): CA 62.998 62.998 62.285 0.713 RESID 102 (T): CB 69.736 69.736 69.537 0.199 RESID 102 (T): H 7.652 7.652 7.580 0.072 RESID 103 (D): N 125.950 125.950 127.928 -1.978 RESID 103 (D): HA 4.704 4.704 4.748 -0.044 RESID 103 (D): C 175.907 175.907 177.124 -1.217 RESID 103 (D): CA 52.747 52.747 54.291 -1.544 RESID 103 (D): CB 39.987 39.987 39.306 0.681 RESID 103 (D): H 8.849 8.849 8.785 0.064 RESID 104 (L): N 127.195 127.195 119.229 7.966 RESID 104 (L): HA 3.871 3.871 3.879 -0.008 RESID 104 (L): C 178.528 178.528 177.834 0.694 RESID 104 (L): CA 57.428 57.428 58.195 -0.767 RESID 104 (L): CB 42.182 42.182 41.426 0.756 RESID 104 (L): H 8.464 8.464 7.495 0.969 RESID 105 (N): N 116.748 116.748 117.135 -0.387 RESID 105 (N): HA 4.337 4.337 4.354 -0.017 RESID 105 (N): C 177.999 177.999 177.028 0.971 RESID 105 (N): CA 56.542 56.542 56.613 -0.071 RESID 105 (N): CB 38.225 38.225 37.611 0.614 RESID 105 (N): H 8.225 8.225 8.391 -0.166 RESID 106 (A): N 123.704 123.704 121.663 2.041 RESID 106 (A): HA 4.086 4.086 4.188 -0.102 RESID 106 (A): C 181.021 181.021 178.790 2.231 RESID 106 (A): CA 54.884 54.884 54.038 0.846 RESID 106 (A): CB 17.983 17.983 18.660 -0.677 RESID 106 (A): H 7.810 7.810 7.514 0.296 RESID 107 (I): N 118.676 118.676 119.252 -0.576 RESID 107 (I): HA 3.654 3.654 3.513 0.141 RESID 107 (I): C 177.324 177.324 178.181 -0.857 RESID 107 (I): CA 63.835 63.835 64.763 -0.928 RESID 107 (I): CB 37.607 37.607 37.467 0.140 RESID 107 (I): H 7.582 7.582 7.417 0.165 RESID 108 (A): N 122.550 122.550 121.715 0.835 RESID 108 (A): HA 3.801 3.801 4.004 -0.203 RESID 108 (A): CA 56.078 56.078 55.421 0.657 RESID 108 (A): CB 17.937 17.937 17.901 0.036 RESID 108 (A): H 8.551 8.551 7.733 0.818 RESID 109 (T): N 113.975 113.975 112.753 1.222 RESID 109 (T): HA 3.806 3.806 4.034 -0.228 RESID 109 (T): C 176.632 176.632 176.302 0.330 RESID 109 (T): CA 67.362 67.362 65.994 1.368 RESID 109 (T): CB 68.554 68.554 68.648 -0.094 RESID 109 (T): H 8.197 8.197 7.376 0.821 RESID 110 (K): N 123.603 123.603 120.524 3.079 RESID 110 (K): HA 4.077 4.077 4.219 -0.142 RESID 110 (K): C 179.640 179.640 177.722 1.918 RESID 110 (K): CA 59.365 59.365 58.461 0.904 RESID 110 (K): CB 32.071 32.071 32.663 -0.592 RESID 110 (K): H 7.656 7.656 7.774 -0.118 RESID 111 (L): N 120.492 120.492 119.239 1.253 RESID 111 (L): HA 3.857 3.857 4.252 -0.395 RESID 111 (L): C 179.289 179.289 178.842 0.447 RESID 111 (L): CA 58.115 58.115 57.684 0.430 RESID 111 (L): CB 41.115 41.115 42.036 -0.921 RESID 111 (L): H 8.441 8.441 7.454 0.987 RESID 112 (K): N 120.305 120.305 118.565 1.740 RESID 112 (K): HA 4.441 4.441 4.217 0.224 RESID 112 (K): C 181.574 181.574 178.773 2.801 RESID 112 (K): CA 59.611 59.611 58.933 0.678 RESID 112 (K): CB 32.293 32.293 31.996 0.297 RESID 112 (K): H 8.452 8.452 8.057 0.395 RESID 113 (S): N 116.992 116.992 113.831 3.161 RESID 113 (S): HA 4.389 4.389 4.255 0.134 RESID 113 (S): C 175.200 175.200 175.795 -0.595 RESID 113 (S): CA 61.260 61.260 60.558 0.702 RESID 113 (S): CB 62.863 62.863 62.961 -0.098 RESID 113 (S): H 7.995 7.995 7.846 0.149 RESID 114 (E): N 120.677 120.677 118.765 1.912 RESID 114 (E): HA 4.431 4.431 4.377 0.054 RESID 114 (E): C 176.506 176.506 176.886 -0.380 RESID 114 (E): CA 56.312 56.312 56.537 -0.225 RESID 114 (E): CB 29.397 29.397 30.944 -1.547 RESID 114 (E): H 7.577 7.577 7.940 -0.363 RESID 115 (G): N 107.383 107.383 108.007 -0.624 RESID 115 (G): C 174.019 174.019 173.521 0.498 RESID 115 (G): CA 45.498 45.498 44.704 0.794 RESID 115 (G): H 7.947 7.947 7.678 0.269 RESID 116 (V): N 121.389 121.389 120.559 0.830 RESID 116 (V): HA 4.132 4.132 4.105 0.027 RESID 116 (V): C 175.092 175.092 174.479 0.613 RESID 116 (V): CA 61.077 61.077 61.152 -0.075 RESID 116 (V): CB 33.043 33.043 32.473 0.570 RESID 116 (V): H 7.704 7.704 7.403 0.301 RESID 117 (N): N 125.670 125.670 128.011 -2.341 RESID 117 (N): HA 4.794 4.794 4.712 0.082 RESID 117 (N): C 173.847 173.847 173.930 -0.083 RESID 117 (N): CA 53.204 53.204 53.548 -0.344 RESID 117 (N): CB 38.001 38.001 38.597 -0.596 RESID 117 (N): H 9.161 9.161 8.621 0.540 RESID 118 (V): N 121.648 121.648 119.324 2.324 RESID 118 (V): HA 5.273 5.273 5.060 0.213 RESID 118 (V): C 173.553 173.553 174.260 -0.707 RESID 118 (V): CA 58.505 58.505 59.426 -0.921 RESID 118 (V): CB 35.089 35.089 35.877 -0.788 RESID 118 (V): H 7.811 7.811 7.725 0.086 RESID 119 (Q): N 124.298 124.298 120.656 3.642 RESID 119 (Q): HA 4.653 4.653 4.673 -0.020 RESID 119 (Q): C 174.263 174.263 174.384 -0.121 RESID 119 (Q): CA 54.243 54.243 54.377 -0.134 RESID 119 (Q): CB 32.526 32.526 32.714 -0.188 RESID 119 (Q): H 8.746 8.746 8.310 0.436 RESID 120 (I): N 122.997 122.997 127.005 -4.008 RESID 120 (I): HA 4.448 4.448 4.214 0.234 RESID 120 (I): C 175.616 175.616 176.039 -0.423 RESID 120 (I): CA 60.957 60.957 60.042 0.915 RESID 120 (I): CB 39.930 39.930 35.901 4.029 RESID 120 (I): H 8.670 8.670 8.684 -0.014 RESID 121 (E): N 128.460 128.460 127.596 0.864 RESID 121 (E): HA 4.495 4.495 4.544 -0.049 RESID 121 (E): C 175.490 175.490 174.611 0.879 RESID 121 (E): CA 55.649 55.649 54.681 0.968 RESID 121 (E): CB 31.190 31.190 32.572 -1.382 RESID 121 (E): H 8.641 8.641 8.320 0.321 RESID 122 (L): N 126.756 126.756 120.185 6.571 RESID 122 (L): HA 4.579 4.579 4.618 -0.039 RESID 122 (L): C 177.291 177.291 176.339 0.952 RESID 122 (L): CA 54.512 54.512 53.641 0.871 RESID 122 (L): CB 42.422 42.422 44.156 -1.734 RESID 122 (L): H 8.642 8.642 8.498 0.144 RESID 123 (S): N 117.273 117.273 116.437 0.836 RESID 123 (S): HA 4.430 4.430 4.605 -0.175 RESID 123 (S): C 175.066 175.066 174.501 0.565 RESID 123 (S): CA 58.499 58.499 58.303 0.196 RESID 123 (S): CB 63.946 63.946 63.382 0.564 RESID 123 (S): H 8.496 8.496 8.687 -0.190 RESID 124 (G): N 111.280 111.280 109.010 2.270 RESID 124 (G): C 174.099 174.099 174.035 0.064 RESID 124 (G): CA 45.379 45.379 45.135 0.244 RESID 124 (G): H 8.566 8.566 8.187 0.379 RESID 125 (A): N 123.586 123.586 121.767 1.819 RESID 125 (A): HA 4.307 4.307 4.797 -0.490 RESID 125 (A): C 177.915 177.915 178.259 -0.344 RESID 125 (A): CA 52.617 52.617 53.019 -0.402 RESID 125 (A): CB 19.308 19.308 19.747 -0.438 RESID 125 (A): H 8.158 8.158 8.299 -0.141 RESID 126 (E): N 120.076 120.076 119.749 0.327 RESID 126 (E): HA 4.351 4.351 4.451 -0.100 RESID 126 (E): C 176.544 176.544 175.629 0.915 RESID 126 (E): CA 56.883 56.883 55.761 1.122 RESID 126 (E): CB 30.610 30.610 30.661 -0.051 RESID 126 (E): H 8.524 8.524 8.205 0.319 RESID 127 (Q): N 121.453 121.453 120.085 1.368 RESID 127 (Q): HA 4.307 4.307 4.492 -0.185 RESID 127 (Q): C 175.691 175.691 175.450 0.241 RESID 127 (Q): CA 55.580 55.580 55.497 0.083 RESID 127 (Q): CB 29.703 29.703 29.696 0.007 RESID 127 (Q): H 8.356 8.356 8.443 -0.087 RESID 128 (Q): N 122.570 122.570 121.115 1.455 RESID 128 (Q): HA 4.585 4.585 4.694 -0.109 RESID 128 (Q): CA 53.744 53.744 54.003 -0.259 RESID 128 (Q): CB 28.864 28.864 29.239 -0.375 RESID 128 (Q): H 8.348 8.348 8.484 -0.136 RESID 129 (P): HA 4.401 4.401 4.455 -0.054 RESID 129 (P): C 175.988 175.988 176.695 -0.707 RESID 129 (P): CA 63.449 63.449 62.536 0.913 RESID 129 (P): CB 31.957 31.957 32.283 -0.326 N HA C CA CB H RESID 3 (S): -0.017 -0.073 0.197 0.341 -0.691 -0.167 RESID 4 (V): -5.616 0.043 0.670 -0.494 1.685 -0.573 RESID 5 (T): -6.010 0.153 -0.256 -0.375 2.129 -0.285 RESID 6 (M): 0.395 ----- ----- 2.336 -0.028 0.264 RESID 7 (D): ----- -0.422 ----- 1.270 -1.696 ----- RESID 8 (G): 4.616 ----- ----- 0.650 ----- 0.005 RESID 9 (K): 0.315 -0.218 ----- ----- ----- -0.235 RESID 10 (Q): -3.159 -0.068 ----- 0.195 0.156 -0.143 RESID 11 (Y): -0.043 -0.461 ----- -0.907 4.005 0.313 RESID 12 (S): -2.235 0.240 ----- 0.119 -1.309 1.249 RESID 13 (T): -4.453 0.429 ----- -1.078 2.703 0.142 RESID 14 (I): -2.865 ----- ----- ----- ----- 1.123 RESID 15 (E): 1.253 ----- ----- ----- ----- -0.075 RESID 16 (V): 6.282 0.042 ----- 0.928 0.476 1.260 RESID 17 (N): 2.746 0.659 ----- 0.115 -0.423 0.367 RESID 18 (G): ----- ----- ----- ----- ----- 0.743 RESID 19 (Q): -0.230 ----- ----- ----- ----- 0.120 RESID 20 (T): 0.594 -0.276 ----- 1.984 -0.823 0.110 RESID 21 (Y): 2.658 -0.503 ----- -0.367 3.187 0.890 RESID 22 (L): -8.469 -0.479 ----- 2.511 0.131 0.878 RESID 24 (P): ----- -0.047 ----- 0.269 0.054 ----- RESID 25 (D): -2.018 -0.077 ----- -0.018 -1.542 -0.158 RESID 26 (N): ----- 0.036 ----- -0.562 0.132 ----- RESID 27 (G): -0.705 ----- ----- 0.464 ----- 0.487 RESID 28 (S): 3.624 0.255 ----- 1.535 0.741 -0.096 RESID 29 (K): 1.158 0.237 ----- -1.814 0.339 -0.061 RESID 30 (K): 3.474 -0.142 ----- 0.346 -0.107 0.159 RESID 31 (R): 1.912 -0.282 ----- -0.403 0.834 -0.488 RESID 32 (V): 5.095 -0.364 ----- 1.902 -1.167 0.470 RESID 33 (A): 1.809 -0.474 ----- 0.578 -0.757 -0.045 RESID 34 (R): -2.176 -0.134 ----- 0.823 -0.802 -0.046 RESID 35 (S): -1.880 -0.273 ----- 0.779 0.107 -0.330 RESID 36 (L): -2.457 -0.240 ----- -0.520 -1.641 0.657 RESID 37 (D): -5.944 -0.229 ----- 0.443 0.687 -0.432 RESID 38 (S): -2.331 -0.272 ----- 0.344 0.220 -0.387 RESID 39 (K): -1.810 -0.071 ----- 0.389 -0.715 -0.295 RESID 40 (V): 0.976 0.454 ----- -1.441 1.392 -0.042 RESID 41 (P): ----- -0.009 ----- -0.488 1.725 ----- RESID 42 (Q): -0.592 -0.311 ----- 0.257 -1.257 0.355 RESID 43 (Q): -1.313 -0.232 ----- 0.583 -1.422 0.070 RESID 44 (T): 2.024 -0.344 ----- -0.158 1.042 -0.243 RESID 45 (L): -2.373 0.159 ----- -0.713 0.230 -0.588 RESID 46 (R): 4.669 -0.181 ----- 0.617 -1.396 0.208 RESID 47 (R): -1.331 ----- ----- ----- ----- -0.183 RESID 48 (G): ----- ----- ----- 0.915 ----- ----- RESID 49 (D): -3.433 -0.380 ----- 0.660 -1.438 -0.017 RESID 50 (V): 0.933 -0.440 ----- 0.877 -0.617 -0.296 RESID 51 (L): -0.535 -0.231 ----- 0.086 0.116 0.065 RESID 52 (M): ----- 0.287 ----- -0.203 0.171 ----- RESID 53 (Q): 2.689 -0.238 ----- 1.062 0.468 0.115 RESID 54 (G): -1.760 ----- ----- -0.390 ----- -0.220 RESID 55 (A): 0.573 0.250 0.319 0.165 1.158 -0.289 RESID 56 (A): 1.949 -0.257 1.478 0.674 -0.708 0.325 RESID 57 (S): 0.732 -0.220 ----- -1.051 -0.898 0.040 RESID 58 (P): ----- -0.408 1.677 0.283 -0.638 ----- RESID 59 (E): 2.530 -0.174 2.409 0.309 -0.820 0.230 RESID 60 (L): 0.694 -0.218 2.321 -0.437 -0.916 -0.361 RESID 61 (T): -2.378 -0.212 1.042 0.316 0.211 0.017 RESID 62 (V): -4.445 -0.019 2.625 0.733 -0.349 -0.307 RESID 63 (S): 1.214 -0.198 1.260 0.452 -0.803 0.280 RESID 64 (G): -1.554 ----- ----- -0.255 ----- -0.308 RESID 65 (T): -1.733 -0.282 ----- -0.555 -0.820 0.116 RESID 66 (L): -0.304 0.091 -0.084 -1.055 -1.567 0.337 RESID 67 (L): -2.591 0.364 1.281 -0.446 1.048 -0.229 RESID 68 (V): -4.212 0.510 -0.359 -0.235 0.630 0.499 RESID 69 (E): -3.215 0.346 -1.394 -1.338 0.157 -0.532 RESID 70 (A): 2.083 0.022 -0.953 0.235 0.138 0.224 RESID 71 (D): -3.185 -0.167 -1.556 -0.824 -2.248 -0.467 RESID 72 (D): -1.244 0.619 0.439 1.393 -0.791 0.059 RESID 73 (A): 0.576 -0.087 1.586 0.579 -0.420 -0.137 RESID 74 (S): 2.592 0.003 0.731 1.390 -1.056 0.877 RESID 75 (A): -0.671 0.028 0.191 0.045 0.765 1.357 RESID 76 (K): -0.072 -0.169 0.579 0.817 0.560 0.471 RESID 77 (A): 1.736 0.052 1.240 0.561 -0.446 -0.008 RESID 78 (L): 1.784 -0.057 -0.151 1.084 0.456 0.591 RESID 79 (A): -0.709 -0.218 0.432 0.464 -1.202 -0.210 RESID 80 (T): 1.873 -0.145 0.574 0.669 0.096 0.398 RESID 81 (R): 1.059 -0.209 -0.499 0.582 0.350 0.308 RESID 82 (H): -1.722 0.210 -1.004 -0.368 1.138 -0.208 RESID 83 (G): 3.596 ----- 0.725 2.365 ----- -0.023 RESID 84 (L): -0.043 0.351 -1.436 -1.246 2.411 1.372 RESID 85 (N): 0.107 0.279 1.190 -0.563 0.125 0.514 RESID 86 (F): -0.090 -0.044 -1.163 0.553 0.263 0.247 RESID 87 (K): 2.070 0.154 -0.519 -0.185 -0.173 -0.179 RESID 88 (Q): -4.131 0.080 11.594 -0.047 ----- -0.897 RESID 89 (S): -1.093 -0.226 -0.283 0.031 1.552 0.264 RESID 90 (S): -2.485 -0.116 ----- 1.111 0.633 -0.241 RESID 91 (G): 6.847 ----- -0.209 2.370 ----- 0.159 RESID 92 (G): -1.006 ----- ----- -0.396 ----- 0.638 RESID 93 (I): 3.954 -0.152 1.834 -1.232 -3.419 0.024 RESID 94 (A): 3.418 -0.533 -2.802 0.391 1.460 0.437 RESID 95 (L): -1.489 0.076 -1.039 -0.038 2.556 0.150 RESID 96 (L): 0.254 0.168 -2.055 -0.922 1.140 0.345 RESID 97 (E): 0.642 0.230 -0.235 0.453 2.692 0.632 RESID 98 (A): -0.862 0.394 -0.042 -0.939 1.642 0.219 RESID 99 (K): -0.890 ----- ----- ----- ----- 0.348 RESID 100 (P): ----- 0.263 ----- -0.085 1.278 ----- RESID 101 (G): -4.065 ----- 0.257 0.314 ----- 0.389 RESID 102 (T): -1.317 -0.204 ----- 0.713 0.199 0.072 RESID 103 (D): -1.978 -0.044 -1.217 -1.544 0.681 0.064 RESID 104 (L): 7.966 -0.008 0.694 -0.767 0.756 0.969 RESID 105 (N): -0.387 -0.017 0.971 -0.071 0.614 -0.166 RESID 106 (A): 2.041 -0.102 2.231 0.846 -0.677 0.296 RESID 107 (I): -0.576 0.141 -0.857 -0.928 0.140 0.165 RESID 108 (A): 0.835 -0.203 ----- 0.657 0.036 0.818 RESID 109 (T): 1.222 -0.228 0.330 1.368 -0.094 0.821 RESID 110 (K): 3.079 -0.142 1.918 0.904 -0.592 -0.118 RESID 111 (L): 1.253 -0.395 0.447 0.430 -0.921 0.987 RESID 112 (K): 1.740 0.224 2.801 0.678 0.297 0.395 RESID 113 (S): 3.161 0.134 -0.595 0.702 -0.098 0.149 RESID 114 (E): 1.912 0.054 -0.380 -0.225 -1.547 -0.363 RESID 115 (G): -0.624 ----- 0.498 0.794 ----- 0.269 RESID 116 (V): 0.830 0.027 0.613 -0.075 0.570 0.301 RESID 117 (N): -2.341 0.082 -0.083 -0.344 -0.596 0.540 RESID 118 (V): 2.324 0.213 -0.707 -0.921 -0.788 0.086 RESID 119 (Q): 3.642 -0.020 -0.121 -0.134 -0.188 0.436 RESID 120 (I): -4.008 0.234 -0.423 0.915 4.029 -0.014 RESID 121 (E): 0.864 -0.049 0.879 0.968 -1.382 0.321 RESID 122 (L): 6.571 -0.039 0.952 0.871 -1.734 0.144 RESID 123 (S): 0.836 -0.175 0.565 0.196 0.564 -0.190 RESID 124 (G): 2.270 ----- 0.064 0.244 ----- 0.379 RESID 125 (A): 1.819 -0.490 -0.344 -0.402 -0.438 -0.141 RESID 126 (E): 0.327 -0.100 0.915 1.122 -0.051 0.319 RESID 127 (Q): 1.368 -0.185 0.241 0.083 0.007 -0.087 RESID 128 (Q): 1.455 -0.109 ----- -0.259 -0.375 -0.136 RESID 129 (P): ----- -0.054 -0.707 0.913 -0.326 ----- DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 117 Average Difference: -0.135 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 133 Average Difference: 0.024 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.798 ppm Count: 69 Average Difference: -0.424 +/- 1.760 ppm DATA CS_STAT_INFO CA RMS: 0.868 ppm Count: 120 Average Difference: -0.225 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 108 Average Difference: -0.072 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 118 Average Difference: -0.159 +/- 0.431 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 121.280 0.916 RESID 2 (E): HA 4.235 4.235 4.621 -0.386 RESID 2 (E): C 175.712 175.712 175.460 0.252 RESID 2 (E): CA 56.632 56.632 56.215 0.417 RESID 2 (E): CB 29.971 29.971 30.275 -0.304 RESID 2 (E): H 8.617 8.617 8.400 0.217 RESID 3 (S): N 116.623 116.623 117.910 -1.287 RESID 3 (S): HA 4.597 4.597 4.836 -0.239 RESID 3 (S): C 174.294 174.294 173.963 0.331 RESID 3 (S): CA 58.386 58.386 57.554 0.832 RESID 3 (S): CB 64.039 64.039 64.478 -0.439 RESID 3 (S): H 8.305 8.305 8.538 -0.233 RESID 4 (V): N 121.759 121.759 119.737 2.022 RESID 4 (V): HA 4.309 4.309 4.599 -0.290 RESID 4 (V): C 176.177 176.177 174.900 1.277 RESID 4 (V): CA 61.709 61.709 61.215 0.494 RESID 4 (V): CB 33.355 33.355 33.689 -0.334 RESID 4 (V): H 8.303 8.303 8.331 -0.028 RESID 5 (T): N 118.335 118.335 116.712 1.623 RESID 5 (T): HA 4.592 4.592 4.651 -0.059 RESID 5 (T): C 173.579 173.579 173.266 0.313 RESID 5 (T): CA 62.022 62.022 61.431 0.591 RESID 5 (T): CB 70.047 70.047 69.796 0.251 RESID 5 (T): H 8.319 8.319 8.086 0.233 RESID 6 (M): N 123.858 123.858 123.323 0.535 RESID 6 (M): CA 57.260 57.260 55.493 1.767 RESID 6 (M): CB 33.780 33.780 34.282 -0.502 RESID 6 (M): H 8.035 8.035 8.321 -0.286 RESID 7 (D): HA 4.497 4.497 4.866 -0.369 RESID 7 (D): CA 55.150 55.150 54.668 0.482 RESID 7 (D): CB 41.264 41.264 42.613 -1.349 RESID 8 (G): N 114.130 114.130 110.483 3.647 RESID 8 (G): CA 45.613 45.613 45.459 0.154 RESID 8 (G): H 8.386 8.386 8.441 -0.055 RESID 9 (K): N 120.803 120.803 121.368 -0.565 RESID 9 (K): HA 4.344 4.344 4.556 -0.212 RESID 9 (K): H 8.021 8.021 8.405 -0.384 RESID 10 (Q): N 120.522 120.522 120.775 -0.253 RESID 10 (Q): HA 4.467 4.467 4.655 -0.188 RESID 10 (Q): CA 55.281 55.281 55.767 -0.486 RESID 10 (Q): CB 30.410 30.410 29.235 1.175 RESID 10 (Q): H 8.246 8.246 8.423 -0.177 RESID 11 (Y): N 121.213 121.213 121.493 -0.280 RESID 11 (Y): HA 4.299 4.299 4.659 -0.360 RESID 11 (Y): CA 56.949 56.949 58.073 -1.124 RESID 11 (Y): CB 43.274 43.274 40.738 2.536 RESID 11 (Y): H 8.873 8.873 8.237 0.636 RESID 12 (S): N 117.406 117.406 119.895 -2.489 RESID 12 (S): HA 4.715 4.715 4.865 -0.150 RESID 12 (S): CA 57.374 57.374 58.382 -1.008 RESID 12 (S): CB 63.946 63.946 63.499 0.447 RESID 12 (S): H 9.047 9.047 8.810 0.237 RESID 13 (T): N 112.091 112.091 119.434 -7.343 RESID 13 (T): HA 4.929 4.929 4.553 0.376 RESID 13 (T): CA 60.716 60.716 62.025 -1.309 RESID 13 (T): CB 71.808 71.808 70.169 1.639 RESID 13 (T): H 8.235 8.235 8.346 -0.111 RESID 14 (I): N 120.891 120.891 123.997 -3.106 RESID 14 (I): H 9.108 9.108 8.333 0.775 RESID 15 (E): N 127.598 127.598 127.704 -0.106 RESID 15 (E): H 8.300 8.300 8.500 -0.200 RESID 16 (V): N 126.224 126.224 123.192 3.032 RESID 16 (V): HA 4.284 4.284 4.301 -0.017 RESID 16 (V): CA 61.835 61.835 61.409 0.426 RESID 16 (V): CB 34.896 34.896 33.202 1.694 RESID 16 (V): H 9.320 9.320 8.466 0.854 RESID 17 (N): N 123.394 123.394 126.920 -3.526 RESID 17 (N): HA 5.164 5.164 4.423 0.741 RESID 17 (N): CA 53.549 53.549 53.950 -0.401 RESID 17 (N): CB 37.215 37.215 37.675 -0.460 RESID 17 (N): H 9.310 9.310 9.263 0.047 RESID 18 (G): H 9.024 9.024 8.186 0.838 RESID 19 (Q): N 119.994 119.994 119.348 0.646 RESID 19 (Q): H 7.990 7.990 7.738 0.252 RESID 20 (T): N 117.472 117.472 118.516 -1.044 RESID 20 (T): HA 4.384 4.384 4.401 -0.017 RESID 20 (T): CA 63.334 63.334 61.460 1.874 RESID 20 (T): CB 69.401 69.401 69.404 -0.003 RESID 20 (T): H 8.401 8.401 8.349 0.052 RESID 21 (Y): N 126.847 126.847 123.112 3.735 RESID 21 (Y): HA 4.162 4.162 4.682 -0.520 RESID 21 (Y): CA 57.487 57.487 56.584 0.903 RESID 21 (Y): CB 43.330 43.330 38.821 4.509 RESID 21 (Y): H 9.367 9.367 8.170 1.197 RESID 22 (L): N 118.537 118.537 122.674 -4.137 RESID 22 (L): HA 4.192 4.192 4.608 -0.416 RESID 22 (L): CA 56.922 56.922 54.438 2.483 RESID 22 (L): CB 43.212 43.212 42.815 0.397 RESID 22 (L): H 9.060 9.060 8.395 0.665 RESID 24 (P): HA 4.391 4.391 4.616 -0.225 RESID 24 (P): CA 63.334 63.334 62.669 0.665 RESID 24 (P): CB 32.140 32.140 32.489 -0.349 RESID 25 (D): N 121.554 121.554 121.999 -0.445 RESID 25 (D): HA 4.592 4.592 4.883 -0.291 RESID 25 (D): CA 54.308 54.308 54.074 0.234 RESID 25 (D): CB 41.087 41.087 42.546 -1.459 RESID 25 (D): H 8.324 8.324 8.560 -0.236 RESID 26 (N): HA 4.739 4.739 4.855 -0.116 RESID 26 (N): CA 52.656 52.656 53.804 -1.148 RESID 26 (N): CB 39.132 39.132 39.591 -0.459 RESID 27 (G): N 109.206 109.206 109.797 -0.591 RESID 27 (G): CA 45.414 45.414 44.598 0.816 RESID 27 (G): H 8.494 8.494 8.344 0.150 RESID 28 (S): N 116.238 116.238 116.410 -0.172 RESID 28 (S): HA 4.384 4.384 4.751 -0.367 RESID 28 (S): CA 60.226 60.226 58.474 1.752 RESID 28 (S): CB 63.818 63.818 64.389 -0.571 RESID 28 (S): H 8.372 8.372 8.123 0.249 RESID 29 (K): N 121.905 121.905 126.045 -4.140 RESID 29 (K): HA 4.331 4.331 4.401 -0.070 RESID 29 (K): CA 56.353 56.353 57.266 -0.913 RESID 29 (K): CB 33.347 33.347 33.234 0.113 RESID 29 (K): H 8.027 8.027 8.392 -0.365 RESID 30 (K): N 122.663 122.663 122.656 0.007 RESID 30 (K): HA 4.294 4.294 4.655 -0.361 RESID 30 (K): CA 56.214 56.214 56.142 0.072 RESID 30 (K): CB 33.171 33.171 33.856 -0.685 RESID 30 (K): H 8.223 8.223 8.463 -0.240 RESID 31 (R): N 123.469 123.469 120.943 2.526 RESID 31 (R): HA 4.355 4.355 4.653 -0.298 RESID 31 (R): CA 56.295 56.295 55.717 0.578 RESID 31 (R): CB 31.854 31.854 31.049 0.805 RESID 31 (R): H 8.404 8.404 8.617 -0.213 RESID 32 (V): N 122.456 122.456 120.804 1.652 RESID 32 (V): HA 4.243 4.243 4.792 -0.549 RESID 32 (V): CA 62.316 62.316 62.360 -0.044 RESID 32 (V): CB 32.863 32.863 34.266 -1.403 RESID 32 (V): H 8.214 8.214 9.132 -0.918 RESID 33 (A): N 127.685 127.685 129.736 -2.051 RESID 33 (A): HA 4.302 4.302 4.797 -0.495 RESID 33 (A): CA 52.617 52.617 51.996 0.621 RESID 33 (A): CB 19.308 19.308 20.531 -1.223 RESID 33 (A): H 8.374 8.374 8.238 0.136 RESID 34 (R): N 119.922 119.922 121.202 -1.280 RESID 34 (R): HA 4.323 4.323 4.804 -0.481 RESID 34 (R): CA 56.820 56.820 56.000 0.820 RESID 34 (R): CB 30.160 30.160 30.920 -0.760 RESID 34 (R): H 8.652 8.652 8.704 -0.052 RESID 35 (S): N 116.881 116.881 118.695 -1.814 RESID 35 (S): HA 4.543 4.543 4.649 -0.106 RESID 35 (S): CA 58.440 58.440 57.951 0.489 RESID 35 (S): CB 64.094 64.094 63.835 0.259 RESID 35 (S): H 8.359 8.359 8.543 -0.184 RESID 36 (L): N 124.595 124.595 123.327 1.268 RESID 36 (L): HA 4.373 4.373 4.987 -0.614 RESID 36 (L): CA 55.594 55.594 54.213 1.381 RESID 36 (L): CB 42.278 42.278 44.388 -2.110 RESID 36 (L): H 8.546 8.546 8.381 0.165 RESID 37 (D): N 119.422 119.422 122.538 -3.116 RESID 37 (D): HA 4.592 4.592 5.035 -0.443 RESID 37 (D): CA 54.308 54.308 53.733 0.575 RESID 37 (D): CB 41.182 41.182 42.876 -1.694 RESID 37 (D): H 8.186 8.186 8.987 -0.801 RESID 38 (S): N 116.413 116.413 117.661 -1.248 RESID 38 (S): HA 4.450 4.450 4.524 -0.074 RESID 38 (S): CA 58.499 58.499 59.547 -1.048 RESID 38 (S): CB 63.818 63.818 63.588 0.230 RESID 38 (S): H 8.177 8.177 8.479 -0.302 RESID 39 (K): N 123.095 123.095 126.942 -3.847 RESID 39 (K): HA 4.337 4.337 4.572 -0.235 RESID 39 (K): CA 56.679 56.679 57.292 -0.613 RESID 39 (K): CB 32.232 32.232 33.411 -1.179 RESID 39 (K): H 8.379 8.379 8.584 -0.205 RESID 40 (V): N 122.475 122.475 126.436 -3.961 RESID 40 (V): HA 4.388 4.388 4.230 0.158 RESID 40 (V): CA 60.161 60.161 61.551 -1.391 RESID 40 (V): CB 32.615 32.615 33.397 -0.782 RESID 40 (V): H 8.069 8.069 8.496 -0.427 RESID 41 (P): HA 4.421 4.421 4.573 -0.152 RESID 41 (P): CA 62.758 62.758 62.758 -0.000 RESID 41 (P): CB 32.307 32.307 30.605 1.702 RESID 42 (Q): N 121.230 121.230 122.819 -1.589 RESID 42 (Q): HA 4.279 4.279 4.623 -0.344 RESID 42 (Q): CA 56.028 56.028 55.643 0.385 RESID 42 (Q): CB 29.719 29.719 30.548 -0.829 RESID 42 (Q): H 8.482 8.482 8.211 0.271 RESID 43 (Q): N 121.831 121.831 123.638 -1.807 RESID 43 (Q): HA 4.389 4.389 4.565 -0.176 RESID 43 (Q): CA 55.924 55.924 56.200 -0.276 RESID 43 (Q): CB 29.529 29.529 30.047 -0.518 RESID 43 (Q): H 8.506 8.506 8.481 0.025 RESID 44 (T): N 116.251 116.251 116.873 -0.622 RESID 44 (T): HA 4.302 4.302 4.860 -0.558 RESID 44 (T): CA 61.922 61.922 61.294 0.628 RESID 44 (T): CB 69.811 69.811 70.535 -0.724 RESID 44 (T): H 8.231 8.231 8.550 -0.319 RESID 45 (L): N 125.046 125.046 124.084 0.962 RESID 45 (L): HA 4.498 4.498 4.852 -0.354 RESID 45 (L): CA 55.107 55.107 54.987 0.120 RESID 45 (L): CB 42.812 42.812 43.928 -1.116 RESID 45 (L): H 8.257 8.257 8.982 -0.725 RESID 46 (R): N 120.522 120.522 123.708 -3.186 RESID 46 (R): HA 4.233 4.233 5.131 -0.898 RESID 46 (R): CA 56.464 56.464 55.212 1.252 RESID 46 (R): CB 29.971 29.971 32.452 -2.481 RESID 46 (R): H 8.007 8.007 8.767 -0.760 RESID 47 (R): N 121.010 121.010 121.207 -0.197 RESID 47 (R): H 8.324 8.324 8.699 -0.375 RESID 48 (G): CA 45.340 45.340 44.606 0.734 RESID 49 (D): N 120.513 120.513 122.429 -1.916 RESID 49 (D): HA 4.619 4.619 4.692 -0.073 RESID 49 (D): CA 54.330 54.330 53.885 0.445 RESID 49 (D): CB 41.163 41.163 42.374 -1.211 RESID 49 (D): H 8.225 8.225 8.122 0.103 RESID 50 (V): N 119.718 119.718 122.702 -2.984 RESID 50 (V): HA 4.072 4.072 4.550 -0.478 RESID 50 (V): CA 62.402 62.402 61.919 0.483 RESID 50 (V): CB 32.794 32.794 33.269 -0.475 RESID 50 (V): H 8.024 8.024 8.362 -0.338 RESID 51 (L): N 125.249 125.249 124.878 0.371 RESID 51 (L): HA 4.346 4.346 4.835 -0.489 RESID 51 (L): CA 55.370 55.370 54.856 0.514 RESID 51 (L): CB 42.379 42.379 43.627 -1.248 RESID 51 (L): H 8.305 8.305 8.226 0.079 RESID 52 (M): HA 4.458 4.458 4.889 -0.431 RESID 52 (M): CA 55.417 55.417 55.777 -0.360 RESID 52 (M): CB 32.264 32.264 34.724 -2.460 RESID 53 (Q): N 121.447 121.447 123.009 -1.562 RESID 53 (Q): HA 4.307 4.307 5.193 -0.886 RESID 53 (Q): CA 56.214 56.214 54.990 1.224 RESID 53 (Q): CB 29.697 29.697 31.969 -2.272 RESID 53 (Q): H 8.373 8.373 9.193 -0.820 RESID 54 (G): N 110.484 110.484 109.085 1.399 RESID 54 (G): CA 45.250 45.250 45.024 0.226 RESID 54 (G): H 8.456 8.456 8.828 -0.372 RESID 55 (A): N 123.673 123.673 123.588 0.085 RESID 55 (A): HA 4.307 4.307 5.366 -1.059 RESID 55 (A): C 177.397 177.397 177.187 0.210 RESID 55 (A): CA 52.617 52.617 52.537 0.080 RESID 55 (A): CB 19.308 19.308 20.138 -0.830 RESID 55 (A): H 8.113 8.113 10.385 -2.272 RESID 56 (A): N 123.295 123.295 124.885 -1.590 RESID 56 (A): HA 4.303 4.303 5.216 -0.913 RESID 56 (A): C 177.446 177.446 176.610 0.836 RESID 56 (A): CA 52.433 52.433 51.826 0.607 RESID 56 (A): CB 19.308 19.308 20.762 -1.454 RESID 56 (A): H 8.297 8.297 8.872 -0.575 RESID 57 (S): N 116.534 116.534 117.100 -0.566 RESID 57 (S): HA 4.737 4.737 4.705 0.032 RESID 57 (S): CA 56.332 56.332 57.681 -1.349 RESID 57 (S): CB 63.567 63.567 63.240 0.327 RESID 57 (S): H 8.258 8.258 8.803 -0.545 RESID 58 (P): HA 4.402 4.402 4.732 -0.330 RESID 58 (P): C 176.874 176.874 175.725 1.149 RESID 58 (P): CA 63.357 63.357 63.117 0.240 RESID 58 (P): CB 32.035 32.035 32.837 -0.801 RESID 59 (E): N 120.545 120.545 118.913 1.632 RESID 59 (E): HA 4.236 4.236 4.854 -0.618 RESID 59 (E): C 176.383 176.383 174.564 1.819 RESID 59 (E): CA 56.575 56.575 55.556 1.019 RESID 59 (E): CB 30.103 30.103 31.701 -1.598 RESID 59 (E): H 8.556 8.556 8.670 -0.114 RESID 60 (L): N 122.946 122.946 120.708 2.238 RESID 60 (L): HA 4.444 4.444 4.733 -0.289 RESID 60 (L): C 177.201 177.201 174.834 2.367 RESID 60 (L): CA 55.120 55.120 55.036 0.084 RESID 60 (L): CB 42.288 42.288 43.088 -0.800 RESID 60 (L): H 8.205 8.205 8.379 -0.174 RESID 61 (T): N 115.168 115.168 116.765 -1.597 RESID 61 (T): HA 4.380 4.380 4.652 -0.272 RESID 61 (T): C 174.201 174.201 172.543 1.658 RESID 61 (T): CA 61.792 61.792 62.455 -0.663 RESID 61 (T): CB 69.770 69.770 70.130 -0.360 RESID 61 (T): H 8.149 8.149 8.350 -0.201 RESID 62 (V): N 121.650 121.650 123.187 -1.537 RESID 62 (V): HA 4.319 4.319 4.361 -0.042 RESID 62 (V): C 175.921 175.921 173.445 2.476 RESID 62 (V): CA 61.709 61.709 61.752 -0.043 RESID 62 (V): CB 33.355 33.355 34.329 -0.974 RESID 62 (V): H 8.091 8.091 8.042 0.049 RESID 63 (S): N 120.076 120.076 120.118 -0.042 RESID 63 (S): HA 4.542 4.542 4.790 -0.248 RESID 63 (S): C 174.254 174.254 173.205 1.049 RESID 63 (S): CA 58.375 58.375 57.625 0.750 RESID 63 (S): CB 64.196 64.196 65.434 -1.238 RESID 63 (S): H 8.524 8.524 8.214 0.310 RESID 64 (G): N 109.912 109.912 112.446 -2.534 RESID 64 (G): CA 45.384 45.384 45.868 -0.484 RESID 64 (G): H 8.255 8.255 8.686 -0.431 RESID 65 (T): N 114.200 114.200 115.869 -1.669 RESID 65 (T): HA 4.929 4.929 5.222 -0.293 RESID 65 (T): CA 60.826 60.826 61.698 -0.872 RESID 65 (T): CB 71.805 71.805 72.612 -0.807 RESID 65 (T): H 8.468 8.468 7.988 0.480 RESID 66 (L): N 122.673 122.673 122.792 -0.119 RESID 66 (L): HA 4.921 4.921 4.825 0.096 RESID 66 (L): C 174.364 174.364 174.325 0.039 RESID 66 (L): CA 53.410 53.410 54.228 -0.818 RESID 66 (L): CB 44.450 44.450 46.005 -1.554 RESID 66 (L): H 9.054 9.054 8.800 0.254 RESID 67 (L): N 124.219 124.219 126.463 -2.244 RESID 67 (L): HA 5.208 5.208 4.863 0.345 RESID 67 (L): C 177.107 177.107 175.757 1.350 RESID 67 (L): CA 53.773 53.773 53.925 -0.152 RESID 67 (L): CB 42.206 42.206 41.371 0.835 RESID 67 (L): H 8.927 8.927 9.144 -0.217 RESID 68 (V): N 121.113 121.113 124.587 -3.474 RESID 68 (V): HA 4.856 4.856 4.272 0.584 RESID 68 (V): C 174.079 174.079 174.736 -0.657 RESID 68 (V): CA 59.858 59.858 60.139 -0.281 RESID 68 (V): CB 35.015 35.015 34.265 0.750 RESID 68 (V): H 9.345 9.345 8.698 0.647 RESID 69 (E): N 127.682 127.682 130.680 -2.998 RESID 69 (E): HA 4.899 4.899 4.598 0.301 RESID 69 (E): C 173.485 173.485 174.728 -1.243 RESID 69 (E): CA 55.347 55.347 56.334 -0.987 RESID 69 (E): CB 28.971 28.971 27.729 1.242 RESID 69 (E): H 8.110 8.110 8.691 -0.581 RESID 70 (A): N 130.042 130.042 127.980 2.062 RESID 70 (A): HA 4.564 4.564 4.570 -0.006 RESID 70 (A): C 174.853 174.853 175.893 -1.040 RESID 70 (A): CA 51.704 51.704 51.292 0.412 RESID 70 (A): CB 21.431 21.431 21.338 0.093 RESID 70 (A): H 7.991 7.991 7.723 0.268 RESID 71 (D): N 117.021 117.021 120.252 -3.231 RESID 71 (D): HA 4.580 4.580 4.662 -0.082 RESID 71 (D): C 175.160 175.160 177.094 -1.934 RESID 71 (D): CA 53.043 53.043 53.261 -0.218 RESID 71 (D): CB 40.922 40.922 42.243 -1.321 RESID 71 (D): H 8.025 8.025 8.497 -0.472 RESID 72 (D): N 119.867 119.867 120.378 -0.511 RESID 72 (D): HA 4.123 4.123 3.615 0.508 RESID 72 (D): C 177.598 177.598 177.615 -0.017 RESID 72 (D): CA 58.457 58.457 57.687 0.770 RESID 72 (D): CB 39.989 39.989 40.364 -0.375 RESID 72 (D): H 8.644 8.644 8.616 0.028 RESID 73 (A): N 120.735 120.735 121.155 -0.420 RESID 73 (A): HA 3.952 3.952 4.045 -0.093 RESID 73 (A): C 181.711 181.711 179.971 1.740 RESID 73 (A): CA 55.357 55.357 55.042 0.315 RESID 73 (A): CB 17.821 17.821 18.393 -0.572 RESID 73 (A): H 8.212 8.212 8.153 0.059 RESID 74 (S): N 116.971 116.971 114.171 2.800 RESID 74 (S): HA 4.207 4.207 4.191 0.016 RESID 74 (S): C 176.918 176.918 176.136 0.782 RESID 74 (S): CA 61.632 61.632 61.161 0.471 RESID 74 (S): CB 62.233 62.233 63.048 -0.815 RESID 74 (S): H 8.376 8.376 7.450 0.926 RESID 75 (A): N 124.844 124.844 125.450 -0.606 RESID 75 (A): HA 3.822 3.822 3.771 0.051 RESID 75 (A): C 179.160 179.160 178.967 0.193 RESID 75 (A): CA 55.301 55.301 55.116 0.185 RESID 75 (A): CB 18.512 18.512 17.627 0.885 RESID 75 (A): H 9.121 9.121 7.721 1.400 RESID 76 (K): N 117.821 117.821 117.970 -0.149 RESID 76 (K): HA 3.805 3.805 3.994 -0.189 RESID 76 (K): C 179.175 179.175 178.635 0.540 RESID 76 (K): CA 60.138 60.138 59.303 0.835 RESID 76 (K): CB 32.362 32.362 31.861 0.501 RESID 76 (K): H 8.306 8.306 7.782 0.524 RESID 77 (A): N 122.703 122.703 121.176 1.527 RESID 77 (A): HA 4.190 4.190 4.131 0.059 RESID 77 (A): C 180.868 180.868 179.669 1.199 RESID 77 (A): CA 55.152 55.152 54.665 0.487 RESID 77 (A): CB 17.832 17.832 18.251 -0.419 RESID 77 (A): H 7.584 7.584 7.549 0.035 RESID 78 (L): N 120.574 120.574 118.696 1.878 RESID 78 (L): HA 4.036 4.036 4.098 -0.062 RESID 78 (L): C 178.870 178.870 179.041 -0.171 RESID 78 (L): CA 57.888 57.888 56.832 1.056 RESID 78 (L): CB 42.479 42.479 41.983 0.496 RESID 78 (L): H 8.338 8.338 7.700 0.638 RESID 79 (A): N 121.156 121.156 121.579 -0.423 RESID 79 (A): HA 3.895 3.895 4.090 -0.195 RESID 79 (A): C 179.393 179.393 179.060 0.333 RESID 79 (A): CA 55.760 55.760 55.391 0.369 RESID 79 (A): CB 17.256 17.256 18.418 -1.162 RESID 79 (A): H 8.491 8.491 8.528 -0.037 RESID 80 (T): N 114.097 114.097 111.724 2.373 RESID 80 (T): HA 4.048 4.048 4.255 -0.207 RESID 80 (T): C 177.034 177.034 176.405 0.629 RESID 80 (T): CA 66.139 66.139 65.411 0.728 RESID 80 (T): CB 69.243 69.243 69.102 0.141 RESID 80 (T): H 8.111 8.111 7.798 0.313 RESID 81 (R): N 121.321 121.321 120.670 0.651 RESID 81 (R): HA 3.943 3.943 4.185 -0.242 RESID 81 (R): C 177.546 177.546 178.054 -0.508 RESID 81 (R): CA 59.040 59.040 58.273 0.767 RESID 81 (R): CB 30.723 30.723 30.376 0.347 RESID 81 (R): H 7.893 7.893 7.575 0.318 RESID 82 (H): N 113.320 113.320 115.082 -1.762 RESID 82 (H): HA 4.709 4.709 4.503 0.206 RESID 82 (H): C 174.918 174.918 175.889 -0.971 RESID 82 (H): CA 56.162 56.162 56.591 -0.429 RESID 82 (H): CB 31.508 31.508 30.361 1.147 RESID 82 (H): H 7.684 7.684 7.923 -0.239 RESID 83 (G): N 109.763 109.763 106.106 3.657 RESID 83 (G): C 174.866 174.866 174.203 0.663 RESID 83 (G): CA 47.277 47.277 44.913 2.364 RESID 83 (G): H 7.707 7.707 7.742 -0.035 RESID 84 (L): N 119.225 119.225 119.387 -0.162 RESID 84 (L): HA 4.834 4.834 4.495 0.339 RESID 84 (L): C 174.880 174.880 176.381 -1.501 RESID 84 (L): CA 52.869 52.869 54.172 -1.303 RESID 84 (L): CB 45.083 45.083 42.642 2.441 RESID 84 (L): H 8.672 8.672 7.271 1.401 RESID 85 (N): N 117.042 117.042 116.906 0.136 RESID 85 (N): HA 5.168 5.168 4.885 0.283 RESID 85 (N): C 175.212 175.212 173.942 1.270 RESID 85 (N): CA 51.858 51.858 52.448 -0.590 RESID 85 (N): CB 40.882 40.882 40.966 -0.084 RESID 85 (N): H 8.955 8.955 8.418 0.537 RESID 86 (F): N 126.957 126.957 127.011 -0.054 RESID 86 (F): HA 4.441 4.441 4.510 -0.069 RESID 86 (F): C 173.744 173.744 174.865 -1.121 RESID 86 (F): CA 58.606 58.606 58.013 0.593 RESID 86 (F): CB 39.064 39.064 38.848 0.216 RESID 86 (F): H 9.221 9.221 8.968 0.253 RESID 87 (K): N 129.305 129.305 128.655 0.650 RESID 87 (K): HA 4.351 4.351 4.106 0.245 RESID 87 (K): C 175.203 175.203 175.803 -0.600 RESID 87 (K): CA 56.697 56.697 56.938 -0.241 RESID 87 (K): CB 33.574 33.574 33.564 0.010 RESID 87 (K): H 8.397 8.397 8.727 -0.330 RESID 88 (Q): N 110.785 110.785 115.028 -4.243 RESID 88 (Q): HA 4.391 4.391 4.363 0.028 RESID 88 (Q): C 185.308 185.308 173.824 11.484 RESID 88 (Q): CA 54.753 54.753 54.769 -0.016 RESID 88 (Q): H 6.855 6.855 7.662 -0.807 RESID 89 (S): N 113.927 113.927 115.089 -1.162 RESID 89 (S): HA 5.298 5.298 5.257 0.041 RESID 89 (S): C 173.757 173.757 173.907 -0.150 RESID 89 (S): CA 56.776 56.776 56.938 -0.162 RESID 89 (S): CB 67.417 67.417 66.682 0.735 RESID 89 (S): H 8.718 8.718 8.493 0.225 RESID 90 (S): N 114.246 114.246 116.750 -2.504 RESID 90 (S): HA 4.597 4.597 4.681 -0.084 RESID 90 (S): CA 58.356 58.356 57.713 0.643 RESID 90 (S): CB 63.952 63.952 63.256 0.696 RESID 90 (S): H 8.479 8.479 8.503 -0.024 RESID 91 (G): N 116.101 116.101 109.908 6.193 RESID 91 (G): C 174.853 174.853 174.408 0.445 RESID 91 (G): CA 47.155 47.155 46.309 0.846 RESID 91 (G): H 8.490 8.490 8.306 0.184 RESID 92 (G): N 107.199 107.199 105.833 1.366 RESID 92 (G): CA 44.666 44.666 45.216 -0.550 RESID 92 (G): H 8.914 8.914 8.138 0.776 RESID 93 (I): N 118.958 118.958 117.582 1.376 RESID 93 (I): HA 4.738 4.738 5.013 -0.275 RESID 93 (I): C 175.050 175.050 173.509 1.541 RESID 93 (I): CA 58.535 58.535 58.610 -0.075 RESID 93 (I): CB 38.109 38.109 41.880 -3.771 RESID 93 (I): H 7.540 7.540 7.576 -0.036 RESID 94 (A): N 131.032 131.032 127.153 3.879 RESID 94 (A): HA 4.728 4.728 5.230 -0.502 RESID 94 (A): C 174.512 174.512 177.133 -2.621 RESID 94 (A): CA 50.438 50.438 49.919 0.519 RESID 94 (A): CB 21.812 21.812 20.245 1.567 RESID 94 (A): H 9.561 9.561 9.042 0.519 RESID 95 (L): N 123.066 123.066 124.553 -1.487 RESID 95 (L): HA 4.963 4.963 4.961 0.002 RESID 95 (L): C 174.922 174.922 175.958 -1.036 RESID 95 (L): CA 54.515 54.515 54.595 -0.080 RESID 95 (L): CB 43.205 43.205 40.667 2.538 RESID 95 (L): H 8.641 8.641 8.229 0.412 RESID 96 (L): N 124.843 124.843 124.595 0.248 RESID 96 (L): HA 5.171 5.171 5.110 0.061 RESID 96 (L): C 175.059 175.059 177.018 -1.959 RESID 96 (L): CA 52.639 52.639 53.270 -0.631 RESID 96 (L): CB 44.269 44.269 43.412 0.857 RESID 96 (L): H 9.235 9.235 8.958 0.277 RESID 97 (E): N 121.306 121.306 120.393 0.913 RESID 97 (E): HA 4.859 4.859 4.663 0.196 RESID 97 (E): C 175.343 175.343 175.549 -0.206 RESID 97 (E): CA 55.091 55.091 54.868 0.223 RESID 97 (E): CB 33.415 33.415 30.776 2.639 RESID 97 (E): H 9.113 9.113 8.579 0.534 RESID 98 (A): N 126.658 126.658 127.985 -1.327 RESID 98 (A): HA 4.774 4.774 4.371 0.403 RESID 98 (A): C 176.880 176.880 176.817 0.063 RESID 98 (A): CA 50.595 50.595 51.408 -0.813 RESID 98 (A): CB 21.383 21.383 19.710 1.673 RESID 98 (A): H 8.731 8.731 8.506 0.225 RESID 99 (K): N 121.674 121.674 123.741 -2.067 RESID 99 (K): H 8.636 8.636 8.067 0.569 RESID 100 (P): HA 4.462 4.462 4.197 0.265 RESID 100 (P): CA 63.488 63.488 63.795 -0.307 RESID 100 (P): CB 32.186 32.186 30.488 1.698 RESID 101 (G): N 110.695 110.695 113.983 -3.288 RESID 101 (G): C 174.676 174.676 174.371 0.305 RESID 101 (G): CA 45.183 45.183 44.918 0.265 RESID 101 (G): H 8.709 8.709 8.343 0.366 RESID 102 (T): N 116.771 116.771 119.154 -2.383 RESID 102 (T): HA 4.134 4.134 4.370 -0.236 RESID 102 (T): CA 62.998 62.998 62.809 0.189 RESID 102 (T): CB 69.736 69.736 69.444 0.292 RESID 102 (T): H 7.652 7.652 7.568 0.084 RESID 103 (D): N 125.950 125.950 129.159 -3.209 RESID 103 (D): HA 4.704 4.704 4.699 0.005 RESID 103 (D): C 175.907 175.907 177.253 -1.346 RESID 103 (D): CA 52.747 52.747 54.541 -1.794 RESID 103 (D): CB 39.987 39.987 39.482 0.505 RESID 103 (D): H 8.849 8.849 8.822 0.027 RESID 104 (L): N 127.195 127.195 119.948 7.247 RESID 104 (L): HA 3.871 3.871 3.869 0.002 RESID 104 (L): C 178.528 178.528 177.960 0.568 RESID 104 (L): CA 57.428 57.428 58.099 -0.670 RESID 104 (L): CB 42.182 42.182 41.320 0.862 RESID 104 (L): H 8.464 8.464 7.881 0.583 RESID 105 (N): N 116.748 116.748 117.333 -0.585 RESID 105 (N): HA 4.337 4.337 4.304 0.033 RESID 105 (N): C 177.999 177.999 176.975 1.024 RESID 105 (N): CA 56.542 56.542 56.167 0.375 RESID 105 (N): CB 38.225 38.225 37.682 0.543 RESID 105 (N): H 8.225 8.225 8.385 -0.160 RESID 106 (A): N 123.704 123.704 121.761 1.943 RESID 106 (A): HA 4.086 4.086 4.106 -0.020 RESID 106 (A): C 181.021 181.021 179.542 1.479 RESID 106 (A): CA 54.884 54.884 54.384 0.500 RESID 106 (A): CB 17.983 17.983 18.372 -0.389 RESID 106 (A): H 7.810 7.810 7.428 0.382 RESID 107 (I): N 118.676 118.676 119.039 -0.363 RESID 107 (I): HA 3.654 3.654 3.494 0.160 RESID 107 (I): C 177.324 177.324 178.242 -0.918 RESID 107 (I): CA 63.835 63.835 64.740 -0.905 RESID 107 (I): CB 37.607 37.607 37.390 0.217 RESID 107 (I): H 7.582 7.582 7.364 0.218 RESID 108 (A): N 122.550 122.550 122.233 0.317 RESID 108 (A): HA 3.801 3.801 3.903 -0.102 RESID 108 (A): CA 56.078 56.078 55.401 0.677 RESID 108 (A): CB 17.937 17.937 17.867 0.070 RESID 108 (A): H 8.551 8.551 7.715 0.836 RESID 109 (T): N 113.975 113.975 112.750 1.225 RESID 109 (T): HA 3.806 3.806 3.993 -0.187 RESID 109 (T): C 176.632 176.632 176.685 -0.053 RESID 109 (T): CA 67.362 67.362 66.405 0.957 RESID 109 (T): CB 68.554 68.554 68.529 0.025 RESID 109 (T): H 8.197 8.197 7.569 0.628 RESID 110 (K): N 123.603 123.603 119.811 3.792 RESID 110 (K): HA 4.077 4.077 4.260 -0.183 RESID 110 (K): C 179.640 179.640 177.681 1.959 RESID 110 (K): CA 59.365 59.365 57.707 1.658 RESID 110 (K): CB 32.071 32.071 32.340 -0.269 RESID 110 (K): H 7.656 7.656 7.981 -0.325 RESID 111 (L): N 120.492 120.492 118.982 1.510 RESID 111 (L): HA 3.857 3.857 4.261 -0.404 RESID 111 (L): C 179.289 179.289 178.872 0.417 RESID 111 (L): CA 58.115 58.115 57.688 0.427 RESID 111 (L): CB 41.115 41.115 41.931 -0.816 RESID 111 (L): H 8.441 8.441 7.500 0.941 RESID 112 (K): N 120.305 120.305 118.402 1.903 RESID 112 (K): HA 4.441 4.441 4.223 0.218 RESID 112 (K): C 181.574 181.574 178.698 2.876 RESID 112 (K): CA 59.611 59.611 58.885 0.727 RESID 112 (K): CB 32.293 32.293 31.962 0.331 RESID 112 (K): H 8.452 8.452 8.361 0.091 RESID 113 (S): N 116.992 116.992 114.164 2.828 RESID 113 (S): HA 4.389 4.389 4.255 0.134 RESID 113 (S): C 175.200 175.200 175.880 -0.680 RESID 113 (S): CA 61.260 61.260 60.595 0.665 RESID 113 (S): CB 62.863 62.863 63.037 -0.174 RESID 113 (S): H 7.995 7.995 7.804 0.191 RESID 114 (E): N 120.677 120.677 118.797 1.880 RESID 114 (E): HA 4.431 4.431 4.382 0.049 RESID 114 (E): C 176.506 176.506 176.881 -0.375 RESID 114 (E): CA 56.312 56.312 56.485 -0.173 RESID 114 (E): CB 29.397 29.397 30.947 -1.550 RESID 114 (E): H 7.577 7.577 7.853 -0.276 RESID 115 (G): N 107.383 107.383 107.926 -0.543 RESID 115 (G): C 174.019 174.019 173.557 0.462 RESID 115 (G): CA 45.498 45.498 44.726 0.772 RESID 115 (G): H 7.947 7.947 7.691 0.256 RESID 116 (V): N 121.389 121.389 120.563 0.826 RESID 116 (V): HA 4.132 4.132 4.144 -0.012 RESID 116 (V): C 175.092 175.092 174.977 0.115 RESID 116 (V): CA 61.077 61.077 60.967 0.110 RESID 116 (V): CB 33.043 33.043 32.302 0.741 RESID 116 (V): H 7.704 7.704 7.488 0.216 RESID 117 (N): N 125.670 125.670 127.918 -2.248 RESID 117 (N): HA 4.794 4.794 4.739 0.055 RESID 117 (N): C 173.847 173.847 174.111 -0.264 RESID 117 (N): CA 53.204 53.204 53.344 -0.140 RESID 117 (N): CB 38.001 38.001 38.201 -0.200 RESID 117 (N): H 9.161 9.161 8.727 0.434 RESID 118 (V): N 121.648 121.648 118.704 2.944 RESID 118 (V): HA 5.273 5.273 5.039 0.234 RESID 118 (V): C 173.553 173.553 174.235 -0.682 RESID 118 (V): CA 58.505 58.505 58.657 -0.152 RESID 118 (V): CB 35.089 35.089 35.287 -0.198 RESID 118 (V): H 7.811 7.811 7.792 0.019 RESID 119 (Q): N 124.298 124.298 120.411 3.887 RESID 119 (Q): HA 4.653 4.653 4.720 -0.067 RESID 119 (Q): C 174.263 174.263 174.114 0.149 RESID 119 (Q): CA 54.243 54.243 54.145 0.098 RESID 119 (Q): CB 32.526 32.526 32.331 0.195 RESID 119 (Q): H 8.746 8.746 8.293 0.453 RESID 120 (I): N 122.997 122.997 127.043 -4.046 RESID 120 (I): HA 4.448 4.448 4.245 0.203 RESID 120 (I): C 175.616 175.616 175.616 0.000 RESID 120 (I): CA 60.957 60.957 59.853 1.104 RESID 120 (I): CB 39.930 39.930 36.059 3.871 RESID 120 (I): H 8.670 8.670 8.599 0.071 RESID 121 (E): N 128.460 128.460 128.126 0.334 RESID 121 (E): HA 4.495 4.495 4.553 -0.058 RESID 121 (E): C 175.490 175.490 174.220 1.270 RESID 121 (E): CA 55.649 55.649 54.209 1.440 RESID 121 (E): CB 31.190 31.190 32.976 -1.786 RESID 121 (E): H 8.641 8.641 8.462 0.179 RESID 122 (L): N 126.756 126.756 120.304 6.452 RESID 122 (L): HA 4.579 4.579 4.631 -0.052 RESID 122 (L): C 177.291 177.291 175.729 1.562 RESID 122 (L): CA 54.512 54.512 53.741 0.771 RESID 122 (L): CB 42.422 42.422 44.553 -2.131 RESID 122 (L): H 8.642 8.642 8.538 0.104 RESID 123 (S): N 117.273 117.273 117.293 -0.020 RESID 123 (S): HA 4.430 4.430 4.547 -0.117 RESID 123 (S): C 175.066 175.066 174.699 0.367 RESID 123 (S): CA 58.499 58.499 58.190 0.309 RESID 123 (S): CB 63.946 63.946 62.867 1.079 RESID 123 (S): H 8.496 8.496 8.586 -0.090 RESID 124 (G): N 111.280 111.280 109.593 1.687 RESID 124 (G): C 174.099 174.099 173.970 0.129 RESID 124 (G): CA 45.379 45.379 46.026 -0.647 RESID 124 (G): H 8.566 8.566 7.867 0.699 RESID 125 (A): N 123.586 123.586 125.478 -1.892 RESID 125 (A): HA 4.307 4.307 4.563 -0.256 RESID 125 (A): C 177.915 177.915 176.557 1.358 RESID 125 (A): CA 52.617 52.617 51.737 0.880 RESID 125 (A): CB 19.308 19.308 17.886 1.422 RESID 125 (A): H 8.158 8.158 8.075 0.083 RESID 126 (E): N 120.076 120.076 121.890 -1.814 RESID 126 (E): HA 4.351 4.351 4.605 -0.254 RESID 126 (E): C 176.544 176.544 176.322 0.222 RESID 126 (E): CA 56.883 56.883 55.625 1.258 RESID 126 (E): CB 30.610 30.610 30.852 -0.241 RESID 126 (E): H 8.524 8.524 7.935 0.589 RESID 127 (Q): N 121.453 121.453 121.685 -0.232 RESID 127 (Q): HA 4.307 4.307 4.434 -0.127 RESID 127 (Q): C 175.691 175.691 175.564 0.127 RESID 127 (Q): CA 55.580 55.580 55.948 -0.368 RESID 127 (Q): CB 29.703 29.703 29.463 0.240 RESID 127 (Q): H 8.356 8.356 8.561 -0.205 RESID 128 (Q): N 122.570 122.570 122.779 -0.209 RESID 128 (Q): HA 4.585 4.585 4.675 -0.090 RESID 128 (Q): CA 53.744 53.744 53.777 -0.033 RESID 128 (Q): CB 28.864 28.864 28.876 -0.012 RESID 128 (Q): H 8.348 8.348 8.445 -0.097 RESID 129 (P): HA 4.401 4.401 4.486 -0.085 RESID 129 (P): C 175.988 175.988 177.340 -1.352 RESID 129 (P): CA 63.449 63.449 62.522 0.927 RESID 129 (P): CB 31.957 31.957 32.359 -0.403 N HA C CA CB H RESID 3 (S): -1.287 -0.239 0.331 0.832 -0.439 -0.233 RESID 4 (V): 2.022 -0.290 1.277 0.494 -0.334 -0.028 RESID 5 (T): 1.623 -0.059 0.313 0.591 0.251 0.233 RESID 6 (M): 0.535 ----- ----- 1.767 -0.502 -0.286 RESID 7 (D): ----- -0.369 ----- 0.482 -1.349 ----- RESID 8 (G): 3.647 ----- ----- 0.154 ----- -0.055 RESID 9 (K): -0.565 -0.212 ----- ----- ----- -0.384 RESID 10 (Q): -0.253 -0.188 ----- -0.486 1.175 -0.177 RESID 11 (Y): -0.280 -0.360 ----- -1.124 2.536 0.636 RESID 12 (S): -2.489 -0.150 ----- -1.008 0.447 0.237 RESID 13 (T): -7.343 0.376 ----- -1.309 1.639 -0.111 RESID 14 (I): -3.106 ----- ----- ----- ----- 0.775 RESID 15 (E): -0.106 ----- ----- ----- ----- -0.200 RESID 16 (V): 3.032 -0.017 ----- 0.426 1.694 0.854 RESID 17 (N): -3.526 0.741 ----- -0.401 -0.460 0.047 RESID 18 (G): ----- ----- ----- ----- ----- 0.838 RESID 19 (Q): 0.646 ----- ----- ----- ----- 0.252 RESID 20 (T): -1.044 -0.017 ----- 1.874 -0.003 0.052 RESID 21 (Y): 3.735 -0.520 ----- 0.903 4.509 1.197 RESID 22 (L): -4.137 -0.416 ----- 2.483 0.397 0.665 RESID 24 (P): ----- -0.225 ----- 0.665 -0.349 ----- RESID 25 (D): -0.445 -0.291 ----- 0.234 -1.459 -0.236 RESID 26 (N): ----- -0.116 ----- -1.148 -0.459 ----- RESID 27 (G): -0.591 ----- ----- 0.816 ----- 0.150 RESID 28 (S): -0.172 -0.367 ----- 1.752 -0.571 0.249 RESID 29 (K): -4.140 -0.070 ----- -0.913 0.113 -0.365 RESID 30 (K): 0.007 -0.361 ----- 0.072 -0.685 -0.240 RESID 31 (R): 2.526 -0.298 ----- 0.578 0.805 -0.213 RESID 32 (V): 1.652 -0.549 ----- -0.044 -1.403 -0.918 RESID 33 (A): -2.051 -0.495 ----- 0.621 -1.223 0.136 RESID 34 (R): -1.280 -0.481 ----- 0.820 -0.760 -0.052 RESID 35 (S): -1.814 -0.106 ----- 0.489 0.259 -0.184 RESID 36 (L): 1.268 -0.614 ----- 1.381 -2.110 0.165 RESID 37 (D): -3.116 -0.443 ----- 0.575 -1.694 -0.801 RESID 38 (S): -1.248 -0.074 ----- -1.048 0.230 -0.302 RESID 39 (K): -3.847 -0.235 ----- -0.613 -1.179 -0.205 RESID 40 (V): -3.961 0.158 ----- -1.391 -0.782 -0.427 RESID 41 (P): ----- -0.152 ----- -0.000 1.702 ----- RESID 42 (Q): -1.589 -0.344 ----- 0.385 -0.829 0.271 RESID 43 (Q): -1.807 -0.176 ----- -0.276 -0.518 0.025 RESID 44 (T): -0.622 -0.558 ----- 0.628 -0.724 -0.319 RESID 45 (L): 0.962 -0.354 ----- 0.120 -1.116 -0.725 RESID 46 (R): -3.186 -0.898 ----- 1.252 -2.481 -0.760 RESID 47 (R): -0.197 ----- ----- ----- ----- -0.375 RESID 48 (G): ----- ----- ----- 0.734 ----- ----- RESID 49 (D): -1.916 -0.073 ----- 0.445 -1.211 0.103 RESID 50 (V): -2.984 -0.478 ----- 0.483 -0.475 -0.338 RESID 51 (L): 0.371 -0.489 ----- 0.514 -1.248 0.079 RESID 52 (M): ----- -0.431 ----- -0.360 -2.460 ----- RESID 53 (Q): -1.562 -0.886 ----- 1.224 -2.272 -0.820 RESID 54 (G): 1.399 ----- ----- 0.226 ----- -0.372 RESID 55 (A): 0.085 -1.059 0.210 0.080 -0.830 -2.272 RESID 56 (A): -1.590 -0.913 0.836 0.607 -1.454 -0.575 RESID 57 (S): -0.566 0.032 ----- -1.349 0.327 -0.545 RESID 58 (P): ----- -0.330 1.149 0.240 -0.801 ----- RESID 59 (E): 1.632 -0.618 1.819 1.019 -1.598 -0.114 RESID 60 (L): 2.238 -0.289 2.367 0.084 -0.800 -0.174 RESID 61 (T): -1.597 -0.272 1.658 -0.663 -0.360 -0.201 RESID 62 (V): -1.537 -0.042 2.476 -0.043 -0.974 0.049 RESID 63 (S): -0.042 -0.248 1.049 0.750 -1.238 0.310 RESID 64 (G): -2.534 ----- ----- -0.484 ----- -0.431 RESID 65 (T): -1.669 -0.293 ----- -0.872 -0.807 0.480 RESID 66 (L): -0.119 0.096 0.039 -0.818 -1.554 0.254 RESID 67 (L): -2.244 0.345 1.350 -0.152 0.835 -0.217 RESID 68 (V): -3.474 0.584 -0.657 -0.281 0.750 0.647 RESID 69 (E): -2.998 0.301 -1.243 -0.987 1.242 -0.581 RESID 70 (A): 2.062 -0.006 -1.040 0.412 0.093 0.268 RESID 71 (D): -3.231 -0.082 -1.934 -0.218 -1.321 -0.472 RESID 72 (D): -0.511 0.508 -0.017 0.770 -0.375 0.028 RESID 73 (A): -0.420 -0.093 1.740 0.315 -0.572 0.059 RESID 74 (S): 2.800 0.016 0.782 0.471 -0.815 0.926 RESID 75 (A): -0.606 0.051 0.193 0.185 0.885 1.400 RESID 76 (K): -0.149 -0.189 0.540 0.835 0.501 0.524 RESID 77 (A): 1.527 0.059 1.199 0.487 -0.419 0.035 RESID 78 (L): 1.878 -0.062 -0.171 1.056 0.496 0.638 RESID 79 (A): -0.423 -0.195 0.333 0.369 -1.162 -0.037 RESID 80 (T): 2.373 -0.207 0.629 0.728 0.141 0.313 RESID 81 (R): 0.651 -0.242 -0.508 0.767 0.347 0.318 RESID 82 (H): -1.762 0.206 -0.971 -0.429 1.147 -0.239 RESID 83 (G): 3.657 ----- 0.663 2.364 ----- -0.035 RESID 84 (L): -0.162 0.339 -1.501 -1.303 2.441 1.401 RESID 85 (N): 0.136 0.283 1.270 -0.590 -0.084 0.537 RESID 86 (F): -0.054 -0.069 -1.121 0.593 0.216 0.253 RESID 87 (K): 0.650 0.245 -0.600 -0.241 0.010 -0.330 RESID 88 (Q): -4.243 0.028 11.484 -0.016 ----- -0.807 RESID 89 (S): -1.162 0.041 -0.150 -0.162 0.735 0.225 RESID 90 (S): -2.504 -0.084 ----- 0.643 0.696 -0.024 RESID 91 (G): 6.193 ----- 0.445 0.846 ----- 0.184 RESID 92 (G): 1.366 ----- ----- -0.550 ----- 0.776 RESID 93 (I): 1.376 -0.275 1.541 -0.075 -3.771 -0.036 RESID 94 (A): 3.879 -0.502 -2.621 0.519 1.567 0.519 RESID 95 (L): -1.487 0.002 -1.036 -0.080 2.538 0.412 RESID 96 (L): 0.248 0.061 -1.959 -0.631 0.857 0.277 RESID 97 (E): 0.913 0.196 -0.206 0.223 2.639 0.534 RESID 98 (A): -1.327 0.403 0.063 -0.813 1.673 0.225 RESID 99 (K): -2.067 ----- ----- ----- ----- 0.569 RESID 100 (P): ----- 0.265 ----- -0.307 1.698 ----- RESID 101 (G): -3.288 ----- 0.305 0.265 ----- 0.366 RESID 102 (T): -2.383 -0.236 ----- 0.189 0.292 0.084 RESID 103 (D): -3.209 0.005 -1.346 -1.794 0.505 0.027 RESID 104 (L): 7.247 0.002 0.568 -0.670 0.862 0.583 RESID 105 (N): -0.585 0.033 1.024 0.375 0.543 -0.160 RESID 106 (A): 1.943 -0.020 1.479 0.500 -0.389 0.382 RESID 107 (I): -0.363 0.160 -0.918 -0.905 0.217 0.218 RESID 108 (A): 0.317 -0.102 ----- 0.677 0.070 0.836 RESID 109 (T): 1.225 -0.187 -0.053 0.957 0.025 0.628 RESID 110 (K): 3.792 -0.183 1.959 1.658 -0.269 -0.325 RESID 111 (L): 1.510 -0.404 0.417 0.427 -0.816 0.941 RESID 112 (K): 1.903 0.218 2.876 0.727 0.331 0.091 RESID 113 (S): 2.828 0.134 -0.680 0.665 -0.174 0.191 RESID 114 (E): 1.880 0.049 -0.375 -0.173 -1.550 -0.276 RESID 115 (G): -0.543 ----- 0.462 0.772 ----- 0.256 RESID 116 (V): 0.826 -0.012 0.115 0.110 0.741 0.216 RESID 117 (N): -2.248 0.055 -0.264 -0.140 -0.200 0.434 RESID 118 (V): 2.944 0.234 -0.682 -0.152 -0.198 0.019 RESID 119 (Q): 3.887 -0.067 0.149 0.098 0.195 0.453 RESID 120 (I): -4.046 0.203 0.000 1.104 3.871 0.071 RESID 121 (E): 0.334 -0.058 1.270 1.440 -1.786 0.179 RESID 122 (L): 6.452 -0.052 1.562 0.771 -2.131 0.104 RESID 123 (S): -0.020 -0.117 0.367 0.309 1.079 -0.090 RESID 124 (G): 1.687 ----- 0.129 -0.647 ----- 0.699 RESID 125 (A): -1.892 -0.256 1.358 0.880 1.422 0.083 RESID 126 (E): -1.814 -0.254 0.222 1.258 -0.241 0.589 RESID 127 (Q): -0.232 -0.127 0.127 -0.368 0.240 -0.205 RESID 128 (Q): -0.209 -0.090 ----- -0.033 -0.012 -0.097 RESID 129 (P): ----- -0.085 -1.352 0.927 -0.403 ----- DATA CS_STAT_INFO N RMS: 2.394 ppm Count: 117 Average Difference: 0.198 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 133 Average Difference: 0.091 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.781 ppm Count: 69 Average Difference: -0.420 +/- 1.743 ppm DATA CS_STAT_INFO CA RMS: 0.817 ppm Count: 120 Average Difference: -0.224 +/- 0.789 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 108 Average Difference: 0.079 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 118 Average Difference: -0.080 +/- 0.501 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 125.867 -3.671 RESID 2 (E): HA 4.235 4.235 4.498 -0.263 RESID 2 (E): C 175.712 175.712 175.584 0.128 RESID 2 (E): CA 56.632 56.632 55.637 0.995 RESID 2 (E): CB 29.971 29.971 28.701 1.270 RESID 2 (E): H 8.617 8.617 8.739 -0.122 RESID 3 (S): N 116.623 116.623 115.193 1.430 RESID 3 (S): HA 4.597 4.597 4.570 0.027 RESID 3 (S): C 174.294 174.294 174.817 -0.523 RESID 3 (S): CA 58.386 58.386 57.734 0.652 RESID 3 (S): CB 64.039 64.039 64.099 -0.060 RESID 3 (S): H 8.305 8.305 7.795 0.510 RESID 4 (V): N 121.759 121.759 120.582 1.177 RESID 4 (V): HA 4.309 4.309 4.546 -0.237 RESID 4 (V): C 176.177 176.177 175.353 0.824 RESID 4 (V): CA 61.709 61.709 60.776 0.932 RESID 4 (V): CB 33.355 33.355 32.643 0.712 RESID 4 (V): H 8.303 8.303 8.013 0.290 RESID 5 (T): N 118.335 118.335 114.385 3.950 RESID 5 (T): HA 4.592 4.592 4.636 -0.044 RESID 5 (T): C 173.579 173.579 173.272 0.307 RESID 5 (T): CA 62.022 62.022 61.302 0.720 RESID 5 (T): CB 70.047 70.047 70.074 -0.027 RESID 5 (T): H 8.319 8.319 8.019 0.300 RESID 6 (M): N 123.858 123.858 118.894 4.964 RESID 6 (M): CA 57.260 57.260 54.818 2.442 RESID 6 (M): CB 33.780 33.780 34.593 -0.812 RESID 6 (M): H 8.035 8.035 8.265 -0.230 RESID 7 (D): HA 4.497 4.497 4.867 -0.370 RESID 7 (D): CA 55.150 55.150 54.214 0.936 RESID 7 (D): CB 41.264 41.264 41.720 -0.456 RESID 8 (G): N 114.130 114.130 108.477 5.653 RESID 8 (G): CA 45.613 45.613 45.838 -0.225 RESID 8 (G): H 8.386 8.386 8.467 -0.081 RESID 9 (K): N 120.803 120.803 120.561 0.242 RESID 9 (K): HA 4.344 4.344 4.777 -0.433 RESID 9 (K): H 8.021 8.021 8.292 -0.271 RESID 10 (Q): N 120.522 120.522 119.679 0.843 RESID 10 (Q): HA 4.467 4.467 4.700 -0.233 RESID 10 (Q): CA 55.281 55.281 54.880 0.401 RESID 10 (Q): CB 30.410 30.410 30.149 0.261 RESID 10 (Q): H 8.246 8.246 8.837 -0.591 RESID 11 (Y): N 121.213 121.213 119.999 1.214 RESID 11 (Y): HA 4.299 4.299 5.529 -1.230 RESID 11 (Y): CA 56.949 56.949 56.881 0.068 RESID 11 (Y): CB 43.274 43.274 41.118 2.156 RESID 11 (Y): H 8.873 8.873 8.730 0.143 RESID 12 (S): N 117.406 117.406 115.978 1.428 RESID 12 (S): HA 4.715 4.715 5.043 -0.328 RESID 12 (S): CA 57.374 57.374 57.809 -0.436 RESID 12 (S): CB 63.946 63.946 65.210 -1.264 RESID 12 (S): H 9.047 9.047 9.220 -0.173 RESID 13 (T): N 112.091 112.091 116.197 -4.106 RESID 13 (T): HA 4.929 4.929 4.820 0.109 RESID 13 (T): CA 60.716 60.716 62.018 -1.302 RESID 13 (T): CB 71.808 71.808 69.835 1.973 RESID 13 (T): H 8.235 8.235 8.193 0.042 RESID 14 (I): N 120.891 120.891 123.407 -2.516 RESID 14 (I): H 9.108 9.108 8.442 0.666 RESID 15 (E): N 127.598 127.598 126.867 0.731 RESID 15 (E): H 8.300 8.300 8.646 -0.346 RESID 16 (V): N 126.224 126.224 122.426 3.798 RESID 16 (V): HA 4.284 4.284 4.133 0.151 RESID 16 (V): CA 61.835 61.835 61.703 0.132 RESID 16 (V): CB 34.896 34.896 32.392 2.504 RESID 16 (V): H 9.320 9.320 8.522 0.798 RESID 17 (N): N 123.394 123.394 126.938 -3.544 RESID 17 (N): HA 5.164 5.164 4.404 0.760 RESID 17 (N): CA 53.549 53.549 53.550 -0.001 RESID 17 (N): CB 37.215 37.215 37.883 -0.668 RESID 17 (N): H 9.310 9.310 9.273 0.037 RESID 18 (G): H 9.024 9.024 8.102 0.922 RESID 19 (Q): N 119.994 119.994 120.335 -0.341 RESID 19 (Q): H 7.990 7.990 7.723 0.267 RESID 20 (T): N 117.472 117.472 120.565 -3.093 RESID 20 (T): HA 4.384 4.384 4.537 -0.153 RESID 20 (T): CA 63.334 63.334 61.712 1.622 RESID 20 (T): CB 69.401 69.401 69.253 0.148 RESID 20 (T): H 8.401 8.401 8.277 0.124 RESID 21 (Y): N 126.847 126.847 125.903 0.944 RESID 21 (Y): HA 4.162 4.162 4.571 -0.409 RESID 21 (Y): CA 57.487 57.487 57.703 -0.215 RESID 21 (Y): CB 43.330 43.330 40.326 3.004 RESID 21 (Y): H 9.367 9.367 8.072 1.295 RESID 22 (L): N 118.537 118.537 121.640 -3.103 RESID 22 (L): HA 4.192 4.192 4.916 -0.724 RESID 22 (L): CA 56.922 56.922 54.093 2.829 RESID 22 (L): CB 43.212 43.212 43.541 -0.329 RESID 22 (L): H 9.060 9.060 7.682 1.378 RESID 24 (P): HA 4.391 4.391 4.550 -0.159 RESID 24 (P): CA 63.334 63.334 62.918 0.416 RESID 24 (P): CB 32.140 32.140 32.473 -0.333 RESID 25 (D): N 121.554 121.554 120.982 0.572 RESID 25 (D): HA 4.592 4.592 4.859 -0.267 RESID 25 (D): CA 54.308 54.308 53.822 0.486 RESID 25 (D): CB 41.087 41.087 42.459 -1.372 RESID 25 (D): H 8.324 8.324 8.591 -0.267 RESID 26 (N): HA 4.739 4.739 4.950 -0.211 RESID 26 (N): CA 52.656 52.656 53.419 -0.763 RESID 26 (N): CB 39.132 39.132 40.558 -1.426 RESID 27 (G): N 109.206 109.206 109.015 0.191 RESID 27 (G): CA 45.414 45.414 45.436 -0.022 RESID 27 (G): H 8.494 8.494 8.082 0.412 RESID 28 (S): N 116.238 116.238 115.922 0.316 RESID 28 (S): HA 4.384 4.384 4.545 -0.161 RESID 28 (S): CA 60.226 60.226 57.792 2.434 RESID 28 (S): CB 63.818 63.818 65.161 -1.343 RESID 28 (S): H 8.372 8.372 8.346 0.026 RESID 29 (K): N 121.905 121.905 123.014 -1.109 RESID 29 (K): HA 4.331 4.331 4.616 -0.285 RESID 29 (K): CA 56.353 56.353 56.494 -0.141 RESID 29 (K): CB 33.347 33.347 34.113 -0.766 RESID 29 (K): H 8.027 8.027 8.487 -0.460 RESID 30 (K): N 122.663 122.663 122.183 0.480 RESID 30 (K): HA 4.294 4.294 4.442 -0.148 RESID 30 (K): CA 56.214 56.214 55.750 0.464 RESID 30 (K): CB 33.171 33.171 33.767 -0.596 RESID 30 (K): H 8.223 8.223 8.450 -0.227 RESID 31 (R): N 123.469 123.469 125.322 -1.853 RESID 31 (R): HA 4.355 4.355 4.707 -0.352 RESID 31 (R): CA 56.295 56.295 55.636 0.659 RESID 31 (R): CB 31.854 31.854 29.422 2.432 RESID 31 (R): H 8.404 8.404 8.615 -0.211 RESID 32 (V): N 122.456 122.456 121.409 1.047 RESID 32 (V): HA 4.243 4.243 4.711 -0.468 RESID 32 (V): CA 62.316 62.316 60.950 1.366 RESID 32 (V): CB 32.863 32.863 34.111 -1.248 RESID 32 (V): H 8.214 8.214 8.189 0.025 RESID 33 (A): N 127.685 127.685 124.513 3.172 RESID 33 (A): HA 4.302 4.302 5.247 -0.945 RESID 33 (A): CA 52.617 52.617 51.272 1.345 RESID 33 (A): CB 19.308 19.308 21.622 -2.314 RESID 33 (A): H 8.374 8.374 8.619 -0.245 RESID 34 (R): N 119.922 119.922 120.758 -0.836 RESID 34 (R): HA 4.323 4.323 4.718 -0.395 RESID 34 (R): CA 56.820 56.820 56.181 0.639 RESID 34 (R): CB 30.160 30.160 31.966 -1.806 RESID 34 (R): H 8.652 8.652 9.006 -0.354 RESID 35 (S): N 116.881 116.881 119.420 -2.539 RESID 35 (S): HA 4.543 4.543 4.648 -0.105 RESID 35 (S): CA 58.440 58.440 58.063 0.377 RESID 35 (S): CB 64.094 64.094 63.780 0.314 RESID 35 (S): H 8.359 8.359 8.595 -0.236 RESID 36 (L): N 124.595 124.595 123.228 1.367 RESID 36 (L): HA 4.373 4.373 5.124 -0.751 RESID 36 (L): CA 55.594 55.594 54.175 1.419 RESID 36 (L): CB 42.278 42.278 44.422 -2.144 RESID 36 (L): H 8.546 8.546 8.378 0.168 RESID 37 (D): N 119.422 119.422 122.446 -3.024 RESID 37 (D): HA 4.592 4.592 5.241 -0.649 RESID 37 (D): CA 54.308 54.308 53.960 0.348 RESID 37 (D): CB 41.182 41.182 43.415 -2.233 RESID 37 (D): H 8.186 8.186 9.162 -0.976 RESID 38 (S): N 116.413 116.413 115.781 0.632 RESID 38 (S): HA 4.450 4.450 4.999 -0.549 RESID 38 (S): CA 58.499 58.499 57.674 0.825 RESID 38 (S): CB 63.818 63.818 66.706 -2.888 RESID 38 (S): H 8.177 8.177 8.529 -0.352 RESID 39 (K): N 123.095 123.095 123.102 -0.007 RESID 39 (K): HA 4.337 4.337 4.788 -0.451 RESID 39 (K): CA 56.679 56.679 55.603 1.076 RESID 39 (K): CB 32.232 32.232 35.116 -2.884 RESID 39 (K): H 8.379 8.379 8.668 -0.289 RESID 40 (V): N 122.475 122.475 124.336 -1.861 RESID 40 (V): HA 4.388 4.388 4.230 0.158 RESID 40 (V): CA 60.161 60.161 61.239 -1.078 RESID 40 (V): CB 32.615 32.615 33.378 -0.763 RESID 40 (V): H 8.069 8.069 8.572 -0.503 RESID 41 (P): HA 4.421 4.421 4.596 -0.175 RESID 41 (P): CA 62.758 62.758 63.210 -0.452 RESID 41 (P): CB 32.307 32.307 31.491 0.816 RESID 42 (Q): N 121.230 121.230 121.168 0.062 RESID 42 (Q): HA 4.279 4.279 4.526 -0.247 RESID 42 (Q): CA 56.028 56.028 55.462 0.566 RESID 42 (Q): CB 29.719 29.719 29.982 -0.263 RESID 42 (Q): H 8.482 8.482 8.657 -0.175 RESID 43 (Q): N 121.831 121.831 122.123 -0.292 RESID 43 (Q): HA 4.389 4.389 4.507 -0.118 RESID 43 (Q): CA 55.924 55.924 56.119 -0.195 RESID 43 (Q): CB 29.529 29.529 30.738 -1.209 RESID 43 (Q): H 8.506 8.506 8.646 -0.140 RESID 44 (T): N 116.251 116.251 119.140 -2.889 RESID 44 (T): HA 4.302 4.302 4.618 -0.316 RESID 44 (T): CA 61.922 61.922 62.627 -0.705 RESID 44 (T): CB 69.811 69.811 68.844 0.967 RESID 44 (T): H 8.231 8.231 8.390 -0.159 RESID 45 (L): N 125.046 125.046 126.421 -1.375 RESID 45 (L): HA 4.498 4.498 4.531 -0.033 RESID 45 (L): CA 55.107 55.107 55.052 0.055 RESID 45 (L): CB 42.812 42.812 43.572 -0.760 RESID 45 (L): H 8.257 8.257 8.247 0.010 RESID 46 (R): N 120.522 120.522 122.434 -1.912 RESID 46 (R): HA 4.233 4.233 4.674 -0.441 RESID 46 (R): CA 56.464 56.464 55.579 0.885 RESID 46 (R): CB 29.971 29.971 31.402 -1.431 RESID 46 (R): H 8.007 8.007 8.416 -0.409 RESID 47 (R): N 121.010 121.010 119.677 1.333 RESID 47 (R): H 8.324 8.324 8.663 -0.339 RESID 48 (G): CA 45.340 45.340 44.922 0.417 RESID 49 (D): N 120.513 120.513 121.287 -0.774 RESID 49 (D): HA 4.619 4.619 5.090 -0.471 RESID 49 (D): CA 54.330 54.330 53.864 0.466 RESID 49 (D): CB 41.163 41.163 42.356 -1.194 RESID 49 (D): H 8.225 8.225 8.875 -0.650 RESID 50 (V): N 119.718 119.718 125.150 -5.432 RESID 50 (V): HA 4.072 4.072 4.308 -0.236 RESID 50 (V): CA 62.402 62.402 63.069 -0.666 RESID 50 (V): CB 32.794 32.794 33.083 -0.289 RESID 50 (V): H 8.024 8.024 8.361 -0.337 RESID 51 (L): N 125.249 125.249 128.799 -3.550 RESID 51 (L): HA 4.346 4.346 4.736 -0.390 RESID 51 (L): CA 55.370 55.370 55.469 -0.100 RESID 51 (L): CB 42.379 42.379 42.824 -0.445 RESID 51 (L): H 8.305 8.305 8.024 0.281 RESID 52 (M): HA 4.458 4.458 4.856 -0.398 RESID 52 (M): CA 55.417 55.417 55.313 0.104 RESID 52 (M): CB 32.264 32.264 34.359 -2.095 RESID 53 (Q): N 121.447 121.447 123.096 -1.649 RESID 53 (Q): HA 4.307 4.307 5.030 -0.723 RESID 53 (Q): CA 56.214 56.214 55.694 0.520 RESID 53 (Q): CB 29.697 29.697 31.530 -1.833 RESID 53 (Q): H 8.373 8.373 9.137 -0.764 RESID 54 (G): N 110.484 110.484 110.834 -0.350 RESID 54 (G): CA 45.250 45.250 45.677 -0.427 RESID 54 (G): H 8.456 8.456 8.610 -0.154 RESID 55 (A): N 123.673 123.673 123.699 -0.026 RESID 55 (A): HA 4.307 4.307 4.648 -0.341 RESID 55 (A): C 177.397 177.397 176.145 1.252 RESID 55 (A): CA 52.617 52.617 52.415 0.202 RESID 55 (A): CB 19.308 19.308 20.015 -0.707 RESID 55 (A): H 8.113 8.113 8.253 -0.140 RESID 56 (A): N 123.295 123.295 124.787 -1.492 RESID 56 (A): HA 4.303 4.303 5.188 -0.885 RESID 56 (A): C 177.446 177.446 176.014 1.432 RESID 56 (A): CA 52.433 52.433 51.809 0.624 RESID 56 (A): CB 19.308 19.308 20.852 -1.544 RESID 56 (A): H 8.297 8.297 8.765 -0.468 RESID 57 (S): N 116.534 116.534 116.579 -0.045 RESID 57 (S): HA 4.737 4.737 4.880 -0.143 RESID 57 (S): CA 56.332 56.332 57.444 -1.112 RESID 57 (S): CB 63.567 63.567 63.309 0.258 RESID 57 (S): H 8.258 8.258 8.764 -0.506 RESID 58 (P): HA 4.402 4.402 4.829 -0.427 RESID 58 (P): C 176.874 176.874 175.780 1.094 RESID 58 (P): CA 63.357 63.357 62.936 0.421 RESID 58 (P): CB 32.035 32.035 32.588 -0.553 RESID 59 (E): N 120.545 120.545 117.365 3.180 RESID 59 (E): HA 4.236 4.236 4.760 -0.524 RESID 59 (E): C 176.383 176.383 174.423 1.960 RESID 59 (E): CA 56.575 56.575 55.719 0.856 RESID 59 (E): CB 30.103 30.103 31.306 -1.204 RESID 59 (E): H 8.556 8.556 8.648 -0.092 RESID 60 (L): N 122.946 122.946 120.532 2.414 RESID 60 (L): HA 4.444 4.444 4.721 -0.277 RESID 60 (L): C 177.201 177.201 174.649 2.552 RESID 60 (L): CA 55.120 55.120 55.094 0.026 RESID 60 (L): CB 42.288 42.288 43.563 -1.275 RESID 60 (L): H 8.205 8.205 8.295 -0.090 RESID 61 (T): N 115.168 115.168 117.152 -1.984 RESID 61 (T): HA 4.380 4.380 4.558 -0.178 RESID 61 (T): C 174.201 174.201 172.734 1.467 RESID 61 (T): CA 61.792 61.792 62.348 -0.556 RESID 61 (T): CB 69.770 69.770 69.251 0.519 RESID 61 (T): H 8.149 8.149 8.302 -0.153 RESID 62 (V): N 121.650 121.650 127.066 -5.416 RESID 62 (V): HA 4.319 4.319 4.456 -0.137 RESID 62 (V): C 175.921 175.921 174.154 1.767 RESID 62 (V): CA 61.709 61.709 60.931 0.778 RESID 62 (V): CB 33.355 33.355 35.529 -2.174 RESID 62 (V): H 8.091 8.091 8.190 -0.099 RESID 63 (S): N 120.076 120.076 118.976 1.100 RESID 63 (S): HA 4.542 4.542 4.668 -0.126 RESID 63 (S): C 174.254 174.254 173.327 0.927 RESID 63 (S): CA 58.375 58.375 57.721 0.654 RESID 63 (S): CB 64.196 64.196 64.942 -0.746 RESID 63 (S): H 8.524 8.524 8.472 0.052 RESID 64 (G): N 109.912 109.912 110.715 -0.803 RESID 64 (G): CA 45.384 45.384 45.883 -0.499 RESID 64 (G): H 8.255 8.255 8.393 -0.138 RESID 65 (T): N 114.200 114.200 115.781 -1.581 RESID 65 (T): HA 4.929 4.929 5.169 -0.240 RESID 65 (T): CA 60.826 60.826 61.405 -0.579 RESID 65 (T): CB 71.805 71.805 72.572 -0.767 RESID 65 (T): H 8.468 8.468 8.412 0.056 RESID 66 (L): N 122.673 122.673 123.295 -0.622 RESID 66 (L): HA 4.921 4.921 4.799 0.122 RESID 66 (L): C 174.364 174.364 174.602 -0.238 RESID 66 (L): CA 53.410 53.410 54.554 -1.144 RESID 66 (L): CB 44.450 44.450 45.463 -1.013 RESID 66 (L): H 9.054 9.054 8.647 0.407 RESID 67 (L): N 124.219 124.219 126.592 -2.373 RESID 67 (L): HA 5.208 5.208 4.811 0.397 RESID 67 (L): C 177.107 177.107 175.954 1.153 RESID 67 (L): CA 53.773 53.773 54.395 -0.622 RESID 67 (L): CB 42.206 42.206 41.245 0.961 RESID 67 (L): H 8.927 8.927 9.008 -0.081 RESID 68 (V): N 121.113 121.113 125.904 -4.791 RESID 68 (V): HA 4.856 4.856 4.273 0.583 RESID 68 (V): C 174.079 174.079 174.185 -0.106 RESID 68 (V): CA 59.858 59.858 60.227 -0.369 RESID 68 (V): CB 35.015 35.015 35.161 -0.146 RESID 68 (V): H 9.345 9.345 8.825 0.520 RESID 69 (E): N 127.682 127.682 130.689 -3.007 RESID 69 (E): HA 4.899 4.899 4.655 0.244 RESID 69 (E): C 173.485 173.485 174.966 -1.481 RESID 69 (E): CA 55.347 55.347 56.270 -0.923 RESID 69 (E): CB 28.971 28.971 28.997 -0.025 RESID 69 (E): H 8.110 8.110 8.578 -0.468 RESID 70 (A): N 130.042 130.042 128.301 1.741 RESID 70 (A): HA 4.564 4.564 4.441 0.123 RESID 70 (A): C 174.853 174.853 174.904 -0.051 RESID 70 (A): CA 51.704 51.704 51.482 0.222 RESID 70 (A): CB 21.431 21.431 20.493 0.938 RESID 70 (A): H 7.991 7.991 7.665 0.326 RESID 71 (D): N 117.021 117.021 118.197 -1.176 RESID 71 (D): HA 4.580 4.580 4.676 -0.096 RESID 71 (D): C 175.160 175.160 176.960 -1.800 RESID 71 (D): CA 53.043 53.043 53.561 -0.518 RESID 71 (D): CB 40.922 40.922 42.108 -1.186 RESID 71 (D): H 8.025 8.025 8.287 -0.262 RESID 72 (D): N 119.867 119.867 120.830 -0.963 RESID 72 (D): HA 4.123 4.123 3.592 0.531 RESID 72 (D): C 177.598 177.598 177.289 0.309 RESID 72 (D): CA 58.457 58.457 57.323 1.134 RESID 72 (D): CB 39.989 39.989 40.378 -0.389 RESID 72 (D): H 8.644 8.644 8.529 0.115 RESID 73 (A): N 120.735 120.735 121.954 -1.219 RESID 73 (A): HA 3.952 3.952 4.056 -0.104 RESID 73 (A): C 181.711 181.711 179.981 1.730 RESID 73 (A): CA 55.357 55.357 54.840 0.517 RESID 73 (A): CB 17.821 17.821 18.343 -0.522 RESID 73 (A): H 8.212 8.212 8.163 0.049 RESID 74 (S): N 116.971 116.971 113.377 3.594 RESID 74 (S): HA 4.207 4.207 4.240 -0.033 RESID 74 (S): C 176.918 176.918 176.318 0.600 RESID 74 (S): CA 61.632 61.632 59.915 1.717 RESID 74 (S): CB 62.233 62.233 62.778 -0.545 RESID 74 (S): H 8.376 8.376 8.024 0.352 RESID 75 (A): N 124.844 124.844 124.919 -0.075 RESID 75 (A): HA 3.822 3.822 3.774 0.048 RESID 75 (A): C 179.160 179.160 179.084 0.076 RESID 75 (A): CA 55.301 55.301 55.340 -0.039 RESID 75 (A): CB 18.512 18.512 17.765 0.747 RESID 75 (A): H 9.121 9.121 7.476 1.645 RESID 76 (K): N 117.821 117.821 117.882 -0.061 RESID 76 (K): HA 3.805 3.805 3.973 -0.168 RESID 76 (K): C 179.175 179.175 178.622 0.553 RESID 76 (K): CA 60.138 60.138 59.301 0.837 RESID 76 (K): CB 32.362 32.362 31.811 0.551 RESID 76 (K): H 8.306 8.306 7.744 0.562 RESID 77 (A): N 122.703 122.703 121.905 0.798 RESID 77 (A): HA 4.190 4.190 4.112 0.078 RESID 77 (A): C 180.868 180.868 179.881 0.987 RESID 77 (A): CA 55.152 55.152 54.653 0.499 RESID 77 (A): CB 17.832 17.832 18.245 -0.413 RESID 77 (A): H 7.584 7.584 7.407 0.177 RESID 78 (L): N 120.574 120.574 118.477 2.097 RESID 78 (L): HA 4.036 4.036 4.042 -0.006 RESID 78 (L): C 178.870 178.870 179.194 -0.324 RESID 78 (L): CA 57.888 57.888 57.064 0.824 RESID 78 (L): CB 42.479 42.479 41.890 0.589 RESID 78 (L): H 8.338 8.338 7.975 0.363 RESID 79 (A): N 121.156 121.156 121.582 -0.426 RESID 79 (A): HA 3.895 3.895 4.119 -0.224 RESID 79 (A): C 179.393 179.393 179.000 0.393 RESID 79 (A): CA 55.760 55.760 55.270 0.490 RESID 79 (A): CB 17.256 17.256 18.395 -1.139 RESID 79 (A): H 8.491 8.491 8.697 -0.206 RESID 80 (T): N 114.097 114.097 112.251 1.846 RESID 80 (T): HA 4.048 4.048 4.267 -0.219 RESID 80 (T): C 177.034 177.034 176.333 0.701 RESID 80 (T): CA 66.139 66.139 65.562 0.577 RESID 80 (T): CB 69.243 69.243 68.958 0.285 RESID 80 (T): H 8.111 8.111 7.759 0.352 RESID 81 (R): N 121.321 121.321 120.262 1.059 RESID 81 (R): HA 3.943 3.943 4.167 -0.224 RESID 81 (R): C 177.546 177.546 178.058 -0.512 RESID 81 (R): CA 59.040 59.040 58.474 0.566 RESID 81 (R): CB 30.723 30.723 30.343 0.380 RESID 81 (R): H 7.893 7.893 7.621 0.272 RESID 82 (H): N 113.320 113.320 115.061 -1.741 RESID 82 (H): HA 4.709 4.709 4.504 0.205 RESID 82 (H): C 174.918 174.918 175.878 -0.960 RESID 82 (H): CA 56.162 56.162 56.548 -0.386 RESID 82 (H): CB 31.508 31.508 30.386 1.122 RESID 82 (H): H 7.684 7.684 7.906 -0.222 RESID 83 (G): N 109.763 109.763 106.127 3.636 RESID 83 (G): C 174.866 174.866 174.369 0.497 RESID 83 (G): CA 47.277 47.277 44.908 2.369 RESID 83 (G): H 7.707 7.707 7.723 -0.016 RESID 84 (L): N 119.225 119.225 119.896 -0.671 RESID 84 (L): HA 4.834 4.834 4.520 0.314 RESID 84 (L): C 174.880 174.880 176.546 -1.666 RESID 84 (L): CA 52.869 52.869 54.124 -1.255 RESID 84 (L): CB 45.083 45.083 42.667 2.416 RESID 84 (L): H 8.672 8.672 7.292 1.380 RESID 85 (N): N 117.042 117.042 116.926 0.116 RESID 85 (N): HA 5.168 5.168 4.878 0.290 RESID 85 (N): C 175.212 175.212 174.020 1.192 RESID 85 (N): CA 51.858 51.858 52.389 -0.530 RESID 85 (N): CB 40.882 40.882 40.894 -0.012 RESID 85 (N): H 8.955 8.955 8.410 0.545 RESID 86 (F): N 126.957 126.957 126.924 0.033 RESID 86 (F): HA 4.441 4.441 4.463 -0.022 RESID 86 (F): C 173.744 173.744 174.846 -1.102 RESID 86 (F): CA 58.606 58.606 58.271 0.335 RESID 86 (F): CB 39.064 39.064 38.828 0.236 RESID 86 (F): H 9.221 9.221 8.942 0.279 RESID 87 (K): N 129.305 129.305 128.771 0.534 RESID 87 (K): HA 4.351 4.351 4.085 0.266 RESID 87 (K): C 175.203 175.203 175.705 -0.502 RESID 87 (K): CA 56.697 56.697 57.016 -0.319 RESID 87 (K): CB 33.574 33.574 33.754 -0.180 RESID 87 (K): H 8.397 8.397 8.718 -0.321 RESID 88 (Q): N 110.785 110.785 114.789 -4.004 RESID 88 (Q): HA 4.391 4.391 4.274 0.117 RESID 88 (Q): C 185.308 185.308 173.511 11.797 RESID 88 (Q): CA 54.753 54.753 54.649 0.104 RESID 88 (Q): H 6.855 6.855 7.650 -0.795 RESID 89 (S): N 113.927 113.927 114.424 -0.497 RESID 89 (S): HA 5.298 5.298 5.436 -0.138 RESID 89 (S): C 173.757 173.757 174.156 -0.399 RESID 89 (S): CA 56.776 56.776 56.438 0.338 RESID 89 (S): CB 67.417 67.417 66.142 1.275 RESID 89 (S): H 8.718 8.718 8.467 0.251 RESID 90 (S): N 114.246 114.246 117.507 -3.261 RESID 90 (S): HA 4.597 4.597 4.707 -0.110 RESID 90 (S): CA 58.356 58.356 58.052 0.304 RESID 90 (S): CB 63.952 63.952 62.989 0.963 RESID 90 (S): H 8.479 8.479 8.723 -0.244 RESID 91 (G): N 116.101 116.101 109.736 6.365 RESID 91 (G): C 174.853 174.853 175.009 -0.156 RESID 91 (G): CA 47.155 47.155 44.832 2.323 RESID 91 (G): H 8.490 8.490 8.268 0.222 RESID 92 (G): N 107.199 107.199 108.247 -1.048 RESID 92 (G): CA 44.666 44.666 45.162 -0.496 RESID 92 (G): H 8.914 8.914 8.195 0.719 RESID 93 (I): N 118.958 118.958 115.268 3.690 RESID 93 (I): HA 4.738 4.738 4.975 -0.237 RESID 93 (I): C 175.050 175.050 173.366 1.684 RESID 93 (I): CA 58.535 58.535 59.769 -1.234 RESID 93 (I): CB 38.109 38.109 41.151 -3.042 RESID 93 (I): H 7.540 7.540 7.541 -0.001 RESID 94 (A): N 131.032 131.032 128.369 2.663 RESID 94 (A): HA 4.728 4.728 5.333 -0.605 RESID 94 (A): C 174.512 174.512 177.337 -2.825 RESID 94 (A): CA 50.438 50.438 50.053 0.384 RESID 94 (A): CB 21.812 21.812 20.445 1.367 RESID 94 (A): H 9.561 9.561 9.180 0.381 RESID 95 (L): N 123.066 123.066 124.079 -1.013 RESID 95 (L): HA 4.963 4.963 4.770 0.193 RESID 95 (L): C 174.922 174.922 175.864 -0.942 RESID 95 (L): CA 54.515 54.515 54.314 0.201 RESID 95 (L): CB 43.205 43.205 40.423 2.782 RESID 95 (L): H 8.641 8.641 8.368 0.273 RESID 96 (L): N 124.843 124.843 124.641 0.202 RESID 96 (L): HA 5.171 5.171 4.913 0.258 RESID 96 (L): C 175.059 175.059 177.073 -2.014 RESID 96 (L): CA 52.639 52.639 53.815 -1.176 RESID 96 (L): CB 44.269 44.269 42.922 1.347 RESID 96 (L): H 9.235 9.235 8.316 0.919 RESID 97 (E): N 121.306 121.306 120.528 0.778 RESID 97 (E): HA 4.859 4.859 4.687 0.172 RESID 97 (E): C 175.343 175.343 175.585 -0.242 RESID 97 (E): CA 55.091 55.091 54.857 0.234 RESID 97 (E): CB 33.415 33.415 30.805 2.610 RESID 97 (E): H 9.113 9.113 8.522 0.591 RESID 98 (A): N 126.658 126.658 127.943 -1.285 RESID 98 (A): HA 4.774 4.774 4.379 0.395 RESID 98 (A): C 176.880 176.880 176.802 0.078 RESID 98 (A): CA 50.595 50.595 51.393 -0.798 RESID 98 (A): CB 21.383 21.383 19.794 1.589 RESID 98 (A): H 8.731 8.731 8.600 0.131 RESID 99 (K): N 121.674 121.674 123.021 -1.347 RESID 99 (K): H 8.636 8.636 8.169 0.467 RESID 100 (P): HA 4.462 4.462 4.197 0.265 RESID 100 (P): CA 63.488 63.488 63.402 0.086 RESID 100 (P): CB 32.186 32.186 30.889 1.297 RESID 101 (G): N 110.695 110.695 114.213 -3.518 RESID 101 (G): C 174.676 174.676 174.274 0.402 RESID 101 (G): CA 45.183 45.183 44.836 0.347 RESID 101 (G): H 8.709 8.709 8.503 0.206 RESID 102 (T): N 116.771 116.771 118.470 -1.699 RESID 102 (T): HA 4.134 4.134 4.382 -0.248 RESID 102 (T): CA 62.998 62.998 61.959 1.039 RESID 102 (T): CB 69.736 69.736 69.672 0.064 RESID 102 (T): H 7.652 7.652 7.566 0.086 RESID 103 (D): N 125.950 125.950 128.650 -2.700 RESID 103 (D): HA 4.704 4.704 4.752 -0.048 RESID 103 (D): C 175.907 175.907 177.333 -1.426 RESID 103 (D): CA 52.747 52.747 53.948 -1.201 RESID 103 (D): CB 39.987 39.987 38.972 1.015 RESID 103 (D): H 8.849 8.849 8.804 0.045 RESID 104 (L): N 127.195 127.195 119.662 7.533 RESID 104 (L): HA 3.871 3.871 3.867 0.004 RESID 104 (L): C 178.528 178.528 178.102 0.426 RESID 104 (L): CA 57.428 57.428 58.279 -0.851 RESID 104 (L): CB 42.182 42.182 41.266 0.916 RESID 104 (L): H 8.464 8.464 7.727 0.737 RESID 105 (N): N 116.748 116.748 117.261 -0.513 RESID 105 (N): HA 4.337 4.337 4.304 0.033 RESID 105 (N): C 177.999 177.999 176.997 1.002 RESID 105 (N): CA 56.542 56.542 56.056 0.486 RESID 105 (N): CB 38.225 38.225 37.568 0.657 RESID 105 (N): H 8.225 8.225 8.507 -0.282 RESID 106 (A): N 123.704 123.704 121.513 2.191 RESID 106 (A): HA 4.086 4.086 4.137 -0.051 RESID 106 (A): C 181.021 181.021 179.244 1.777 RESID 106 (A): CA 54.884 54.884 54.547 0.337 RESID 106 (A): CB 17.983 17.983 18.421 -0.438 RESID 106 (A): H 7.810 7.810 7.411 0.399 RESID 107 (I): N 118.676 118.676 119.087 -0.411 RESID 107 (I): HA 3.654 3.654 3.551 0.103 RESID 107 (I): C 177.324 177.324 178.195 -0.871 RESID 107 (I): CA 63.835 63.835 64.238 -0.403 RESID 107 (I): CB 37.607 37.607 37.371 0.235 RESID 107 (I): H 7.582 7.582 7.071 0.511 RESID 108 (A): N 122.550 122.550 122.348 0.202 RESID 108 (A): HA 3.801 3.801 3.906 -0.105 RESID 108 (A): CA 56.078 56.078 55.514 0.564 RESID 108 (A): CB 17.937 17.937 17.893 0.044 RESID 108 (A): H 8.551 8.551 7.798 0.753 RESID 109 (T): N 113.975 113.975 112.719 1.256 RESID 109 (T): HA 3.806 3.806 4.002 -0.196 RESID 109 (T): C 176.632 176.632 176.743 -0.111 RESID 109 (T): CA 67.362 67.362 66.099 1.263 RESID 109 (T): CB 68.554 68.554 68.414 0.140 RESID 109 (T): H 8.197 8.197 7.614 0.583 RESID 110 (K): N 123.603 123.603 121.166 2.437 RESID 110 (K): HA 4.077 4.077 4.266 -0.189 RESID 110 (K): C 179.640 179.640 178.793 0.847 RESID 110 (K): CA 59.365 59.365 57.857 1.508 RESID 110 (K): CB 32.071 32.071 32.107 -0.036 RESID 110 (K): H 7.656 7.656 7.943 -0.287 RESID 111 (L): N 120.492 120.492 120.146 0.346 RESID 111 (L): HA 3.857 3.857 4.044 -0.187 RESID 111 (L): C 179.289 179.289 179.393 -0.104 RESID 111 (L): CA 58.115 58.115 58.035 0.080 RESID 111 (L): CB 41.115 41.115 41.495 -0.380 RESID 111 (L): H 8.441 8.441 7.610 0.831 RESID 112 (K): N 120.305 120.305 117.537 2.768 RESID 112 (K): HA 4.441 4.441 4.236 0.205 RESID 112 (K): C 181.574 181.574 178.754 2.820 RESID 112 (K): CA 59.611 59.611 58.870 0.741 RESID 112 (K): CB 32.293 32.293 32.098 0.195 RESID 112 (K): H 8.452 8.452 8.456 -0.004 RESID 113 (S): N 116.992 116.992 114.213 2.779 RESID 113 (S): HA 4.389 4.389 4.261 0.128 RESID 113 (S): C 175.200 175.200 175.758 -0.558 RESID 113 (S): CA 61.260 61.260 60.845 0.415 RESID 113 (S): CB 62.863 62.863 63.063 -0.200 RESID 113 (S): H 7.995 7.995 7.718 0.277 RESID 114 (E): N 120.677 120.677 119.030 1.647 RESID 114 (E): HA 4.431 4.431 4.360 0.071 RESID 114 (E): C 176.506 176.506 176.884 -0.378 RESID 114 (E): CA 56.312 56.312 56.417 -0.105 RESID 114 (E): CB 29.397 29.397 30.792 -1.395 RESID 114 (E): H 7.577 7.577 7.653 -0.076 RESID 115 (G): N 107.383 107.383 107.554 -0.171 RESID 115 (G): C 174.019 174.019 173.609 0.410 RESID 115 (G): CA 45.498 45.498 44.776 0.722 RESID 115 (G): H 7.947 7.947 7.730 0.217 RESID 116 (V): N 121.389 121.389 120.960 0.429 RESID 116 (V): HA 4.132 4.132 4.202 -0.070 RESID 116 (V): C 175.092 175.092 174.899 0.193 RESID 116 (V): CA 61.077 61.077 59.803 1.274 RESID 116 (V): CB 33.043 33.043 31.738 1.305 RESID 116 (V): H 7.704 7.704 7.624 0.080 RESID 117 (N): N 125.670 125.670 127.323 -1.653 RESID 117 (N): HA 4.794 4.794 4.732 0.062 RESID 117 (N): C 173.847 173.847 173.972 -0.125 RESID 117 (N): CA 53.204 53.204 54.103 -0.899 RESID 117 (N): CB 38.001 38.001 38.851 -0.850 RESID 117 (N): H 9.161 9.161 8.681 0.480 RESID 118 (V): N 121.648 121.648 118.080 3.568 RESID 118 (V): HA 5.273 5.273 5.061 0.212 RESID 118 (V): C 173.553 173.553 174.292 -0.739 RESID 118 (V): CA 58.505 58.505 59.247 -0.742 RESID 118 (V): CB 35.089 35.089 35.936 -0.847 RESID 118 (V): H 7.811 7.811 7.773 0.038 RESID 119 (Q): N 124.298 124.298 121.314 2.984 RESID 119 (Q): HA 4.653 4.653 4.683 -0.030 RESID 119 (Q): C 174.263 174.263 174.699 -0.436 RESID 119 (Q): CA 54.243 54.243 54.241 0.002 RESID 119 (Q): CB 32.526 32.526 32.660 -0.134 RESID 119 (Q): H 8.746 8.746 8.289 0.457 RESID 120 (I): N 122.997 122.997 127.127 -4.130 RESID 120 (I): HA 4.448 4.448 4.154 0.294 RESID 120 (I): C 175.616 175.616 176.102 -0.486 RESID 120 (I): CA 60.957 60.957 60.445 0.512 RESID 120 (I): CB 39.930 39.930 35.963 3.967 RESID 120 (I): H 8.670 8.670 8.692 -0.022 RESID 121 (E): N 128.460 128.460 127.987 0.473 RESID 121 (E): HA 4.495 4.495 4.621 -0.126 RESID 121 (E): C 175.490 175.490 174.561 0.929 RESID 121 (E): CA 55.649 55.649 54.545 1.104 RESID 121 (E): CB 31.190 31.190 33.162 -1.972 RESID 121 (E): H 8.641 8.641 8.061 0.580 RESID 122 (L): N 126.756 126.756 119.599 7.157 RESID 122 (L): HA 4.579 4.579 4.703 -0.124 RESID 122 (L): C 177.291 177.291 176.191 1.100 RESID 122 (L): CA 54.512 54.512 53.932 0.580 RESID 122 (L): CB 42.422 42.422 44.778 -2.356 RESID 122 (L): H 8.642 8.642 8.475 0.167 RESID 123 (S): N 117.273 117.273 114.736 2.537 RESID 123 (S): HA 4.430 4.430 4.559 -0.129 RESID 123 (S): C 175.066 175.066 174.289 0.777 RESID 123 (S): CA 58.499 58.499 58.043 0.456 RESID 123 (S): CB 63.946 63.946 62.829 1.117 RESID 123 (S): H 8.496 8.496 8.941 -0.445 RESID 124 (G): N 111.280 111.280 108.176 3.104 RESID 124 (G): C 174.099 174.099 173.602 0.497 RESID 124 (G): CA 45.379 45.379 45.413 -0.033 RESID 124 (G): H 8.566 8.566 8.034 0.532 RESID 125 (A): N 123.586 123.586 122.105 1.481 RESID 125 (A): HA 4.307 4.307 4.919 -0.612 RESID 125 (A): C 177.915 177.915 177.814 0.101 RESID 125 (A): CA 52.617 52.617 52.474 0.143 RESID 125 (A): CB 19.308 19.308 19.412 -0.104 RESID 125 (A): H 8.158 8.158 8.326 -0.169 RESID 126 (E): N 120.076 120.076 118.781 1.295 RESID 126 (E): HA 4.351 4.351 4.512 -0.161 RESID 126 (E): C 176.544 176.544 175.196 1.348 RESID 126 (E): CA 56.883 56.883 55.514 1.369 RESID 126 (E): CB 30.610 30.610 30.869 -0.259 RESID 126 (E): H 8.524 8.524 7.927 0.597 RESID 127 (Q): N 121.453 121.453 119.818 1.635 RESID 127 (Q): HA 4.307 4.307 4.537 -0.230 RESID 127 (Q): C 175.691 175.691 174.799 0.892 RESID 127 (Q): CA 55.580 55.580 55.696 -0.115 RESID 127 (Q): CB 29.703 29.703 30.541 -0.838 RESID 127 (Q): H 8.356 8.356 8.390 -0.034 RESID 128 (Q): N 122.570 122.570 125.081 -2.511 RESID 128 (Q): HA 4.585 4.585 4.694 -0.109 RESID 128 (Q): CA 53.744 53.744 53.524 0.220 RESID 128 (Q): CB 28.864 28.864 28.678 0.186 RESID 128 (Q): H 8.348 8.348 8.471 -0.123 RESID 129 (P): HA 4.401 4.401 4.575 -0.174 RESID 129 (P): C 175.988 175.988 177.637 -1.649 RESID 129 (P): CA 63.449 63.449 62.377 1.073 RESID 129 (P): CB 31.957 31.957 32.473 -0.516 N HA C CA CB H RESID 3 (S): 1.430 0.027 -0.523 0.652 -0.060 0.510 RESID 4 (V): 1.177 -0.237 0.824 0.932 0.712 0.290 RESID 5 (T): 3.950 -0.044 0.307 0.720 -0.027 0.300 RESID 6 (M): 4.964 ----- ----- 2.442 -0.812 -0.230 RESID 7 (D): ----- -0.370 ----- 0.936 -0.456 ----- RESID 8 (G): 5.653 ----- ----- -0.225 ----- -0.081 RESID 9 (K): 0.242 -0.433 ----- ----- ----- -0.271 RESID 10 (Q): 0.843 -0.233 ----- 0.401 0.261 -0.591 RESID 11 (Y): 1.214 -1.230 ----- 0.068 2.156 0.143 RESID 12 (S): 1.428 -0.328 ----- -0.436 -1.264 -0.173 RESID 13 (T): -4.106 0.109 ----- -1.302 1.973 0.042 RESID 14 (I): -2.516 ----- ----- ----- ----- 0.666 RESID 15 (E): 0.731 ----- ----- ----- ----- -0.346 RESID 16 (V): 3.798 0.151 ----- 0.132 2.504 0.798 RESID 17 (N): -3.544 0.760 ----- -0.001 -0.668 0.037 RESID 18 (G): ----- ----- ----- ----- ----- 0.922 RESID 19 (Q): -0.341 ----- ----- ----- ----- 0.267 RESID 20 (T): -3.093 -0.153 ----- 1.622 0.148 0.124 RESID 21 (Y): 0.944 -0.409 ----- -0.215 3.004 1.295 RESID 22 (L): -3.103 -0.724 ----- 2.829 -0.329 1.378 RESID 24 (P): ----- -0.159 ----- 0.416 -0.333 ----- RESID 25 (D): 0.572 -0.267 ----- 0.486 -1.372 -0.267 RESID 26 (N): ----- -0.211 ----- -0.763 -1.426 ----- RESID 27 (G): 0.191 ----- ----- -0.022 ----- 0.412 RESID 28 (S): 0.316 -0.161 ----- 2.434 -1.343 0.026 RESID 29 (K): -1.109 -0.285 ----- -0.141 -0.766 -0.460 RESID 30 (K): 0.480 -0.148 ----- 0.464 -0.596 -0.227 RESID 31 (R): -1.853 -0.352 ----- 0.659 2.432 -0.211 RESID 32 (V): 1.047 -0.468 ----- 1.366 -1.248 0.025 RESID 33 (A): 3.172 -0.945 ----- 1.345 -2.314 -0.245 RESID 34 (R): -0.836 -0.395 ----- 0.639 -1.806 -0.354 RESID 35 (S): -2.539 -0.105 ----- 0.377 0.314 -0.236 RESID 36 (L): 1.367 -0.751 ----- 1.419 -2.144 0.168 RESID 37 (D): -3.024 -0.649 ----- 0.348 -2.233 -0.976 RESID 38 (S): 0.632 -0.549 ----- 0.825 -2.888 -0.352 RESID 39 (K): -0.007 -0.451 ----- 1.076 -2.884 -0.289 RESID 40 (V): -1.861 0.158 ----- -1.078 -0.763 -0.503 RESID 41 (P): ----- -0.175 ----- -0.452 0.816 ----- RESID 42 (Q): 0.062 -0.247 ----- 0.566 -0.263 -0.175 RESID 43 (Q): -0.292 -0.118 ----- -0.195 -1.209 -0.140 RESID 44 (T): -2.889 -0.316 ----- -0.705 0.967 -0.159 RESID 45 (L): -1.375 -0.033 ----- 0.055 -0.760 0.010 RESID 46 (R): -1.912 -0.441 ----- 0.885 -1.431 -0.409 RESID 47 (R): 1.333 ----- ----- ----- ----- -0.339 RESID 48 (G): ----- ----- ----- 0.417 ----- ----- RESID 49 (D): -0.774 -0.471 ----- 0.466 -1.194 -0.650 RESID 50 (V): -5.432 -0.236 ----- -0.666 -0.289 -0.337 RESID 51 (L): -3.550 -0.390 ----- -0.100 -0.445 0.281 RESID 52 (M): ----- -0.398 ----- 0.104 -2.095 ----- RESID 53 (Q): -1.649 -0.723 ----- 0.520 -1.833 -0.764 RESID 54 (G): -0.350 ----- ----- -0.427 ----- -0.154 RESID 55 (A): -0.026 -0.341 1.252 0.202 -0.707 -0.140 RESID 56 (A): -1.492 -0.885 1.432 0.624 -1.544 -0.468 RESID 57 (S): -0.045 -0.143 ----- -1.112 0.258 -0.506 RESID 58 (P): ----- -0.427 1.094 0.421 -0.553 ----- RESID 59 (E): 3.180 -0.524 1.960 0.856 -1.204 -0.092 RESID 60 (L): 2.414 -0.277 2.552 0.026 -1.275 -0.090 RESID 61 (T): -1.984 -0.178 1.467 -0.556 0.519 -0.153 RESID 62 (V): -5.416 -0.137 1.767 0.778 -2.174 -0.099 RESID 63 (S): 1.100 -0.126 0.927 0.654 -0.746 0.052 RESID 64 (G): -0.803 ----- ----- -0.499 ----- -0.138 RESID 65 (T): -1.581 -0.240 ----- -0.579 -0.767 0.056 RESID 66 (L): -0.622 0.122 -0.238 -1.144 -1.013 0.407 RESID 67 (L): -2.373 0.397 1.153 -0.622 0.961 -0.081 RESID 68 (V): -4.791 0.583 -0.106 -0.369 -0.146 0.520 RESID 69 (E): -3.007 0.244 -1.481 -0.923 -0.025 -0.468 RESID 70 (A): 1.741 0.123 -0.051 0.222 0.938 0.326 RESID 71 (D): -1.176 -0.096 -1.800 -0.518 -1.186 -0.262 RESID 72 (D): -0.963 0.531 0.309 1.134 -0.389 0.115 RESID 73 (A): -1.219 -0.104 1.730 0.517 -0.522 0.049 RESID 74 (S): 3.594 -0.033 0.600 1.717 -0.545 0.352 RESID 75 (A): -0.075 0.048 0.076 -0.039 0.747 1.645 RESID 76 (K): -0.061 -0.168 0.553 0.837 0.551 0.562 RESID 77 (A): 0.798 0.078 0.987 0.499 -0.413 0.177 RESID 78 (L): 2.097 -0.006 -0.324 0.824 0.589 0.363 RESID 79 (A): -0.426 -0.224 0.393 0.490 -1.139 -0.206 RESID 80 (T): 1.846 -0.219 0.701 0.577 0.285 0.352 RESID 81 (R): 1.059 -0.224 -0.512 0.566 0.380 0.272 RESID 82 (H): -1.741 0.205 -0.960 -0.386 1.122 -0.222 RESID 83 (G): 3.636 ----- 0.497 2.369 ----- -0.016 RESID 84 (L): -0.671 0.314 -1.666 -1.255 2.416 1.380 RESID 85 (N): 0.116 0.290 1.192 -0.530 -0.012 0.545 RESID 86 (F): 0.033 -0.022 -1.102 0.335 0.236 0.279 RESID 87 (K): 0.534 0.266 -0.502 -0.319 -0.180 -0.321 RESID 88 (Q): -4.004 0.117 11.797 0.104 ----- -0.795 RESID 89 (S): -0.497 -0.138 -0.399 0.338 1.275 0.251 RESID 90 (S): -3.261 -0.110 ----- 0.304 0.963 -0.244 RESID 91 (G): 6.365 ----- -0.156 2.323 ----- 0.222 RESID 92 (G): -1.048 ----- ----- -0.496 ----- 0.719 RESID 93 (I): 3.690 -0.237 1.684 -1.234 -3.042 -0.001 RESID 94 (A): 2.663 -0.605 -2.825 0.384 1.367 0.381 RESID 95 (L): -1.013 0.193 -0.942 0.201 2.782 0.273 RESID 96 (L): 0.202 0.258 -2.014 -1.176 1.347 0.919 RESID 97 (E): 0.778 0.172 -0.242 0.234 2.610 0.591 RESID 98 (A): -1.285 0.395 0.078 -0.798 1.589 0.131 RESID 99 (K): -1.347 ----- ----- ----- ----- 0.467 RESID 100 (P): ----- 0.265 ----- 0.086 1.297 ----- RESID 101 (G): -3.518 ----- 0.402 0.347 ----- 0.206 RESID 102 (T): -1.699 -0.248 ----- 1.039 0.064 0.086 RESID 103 (D): -2.700 -0.048 -1.426 -1.201 1.015 0.045 RESID 104 (L): 7.533 0.004 0.426 -0.851 0.916 0.737 RESID 105 (N): -0.513 0.033 1.002 0.486 0.657 -0.282 RESID 106 (A): 2.191 -0.051 1.777 0.337 -0.438 0.399 RESID 107 (I): -0.411 0.103 -0.871 -0.403 0.235 0.511 RESID 108 (A): 0.202 -0.105 ----- 0.564 0.044 0.753 RESID 109 (T): 1.256 -0.196 -0.111 1.263 0.140 0.583 RESID 110 (K): 2.437 -0.189 0.847 1.508 -0.036 -0.287 RESID 111 (L): 0.346 -0.187 -0.104 0.080 -0.380 0.831 RESID 112 (K): 2.768 0.205 2.820 0.741 0.195 -0.004 RESID 113 (S): 2.779 0.128 -0.558 0.415 -0.200 0.277 RESID 114 (E): 1.647 0.071 -0.378 -0.105 -1.395 -0.076 RESID 115 (G): -0.171 ----- 0.410 0.722 ----- 0.217 RESID 116 (V): 0.429 -0.070 0.193 1.274 1.305 0.080 RESID 117 (N): -1.653 0.062 -0.125 -0.899 -0.850 0.480 RESID 118 (V): 3.568 0.212 -0.739 -0.742 -0.847 0.038 RESID 119 (Q): 2.984 -0.030 -0.436 0.002 -0.134 0.457 RESID 120 (I): -4.130 0.294 -0.486 0.512 3.967 -0.022 RESID 121 (E): 0.473 -0.126 0.929 1.104 -1.972 0.580 RESID 122 (L): 7.157 -0.124 1.100 0.580 -2.356 0.167 RESID 123 (S): 2.537 -0.129 0.777 0.456 1.117 -0.445 RESID 124 (G): 3.104 ----- 0.497 -0.033 ----- 0.532 RESID 125 (A): 1.481 -0.612 0.101 0.143 -0.104 -0.169 RESID 126 (E): 1.295 -0.161 1.348 1.369 -0.259 0.597 RESID 127 (Q): 1.635 -0.230 0.892 -0.115 -0.838 -0.034 RESID 128 (Q): -2.511 -0.109 ----- 0.220 0.186 -0.123 RESID 129 (P): ----- -0.174 -1.649 1.073 -0.516 ----- DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 117 Average Difference: -0.078 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 133 Average Difference: 0.104 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.797 ppm Count: 69 Average Difference: -0.381 +/- 1.769 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 120 Average Difference: -0.290 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 108 Average Difference: 0.134 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 118 Average Difference: -0.101 +/- 0.456 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 123.064 -0.868 RESID 2 (E): HA 4.235 4.235 4.627 -0.392 RESID 2 (E): C 175.712 175.712 175.806 -0.094 RESID 2 (E): CA 56.632 56.632 56.334 0.298 RESID 2 (E): CB 29.971 29.971 31.030 -1.059 RESID 2 (E): H 8.617 8.617 8.689 -0.072 RESID 3 (S): N 116.623 116.623 120.437 -3.814 RESID 3 (S): HA 4.597 4.597 4.518 0.079 RESID 3 (S): C 174.294 174.294 175.100 -0.806 RESID 3 (S): CA 58.386 58.386 58.051 0.335 RESID 3 (S): CB 64.039 64.039 63.630 0.409 RESID 3 (S): H 8.305 8.305 8.823 -0.518 RESID 4 (V): N 121.759 121.759 129.129 -7.370 RESID 4 (V): HA 4.309 4.309 3.996 0.313 RESID 4 (V): C 176.177 176.177 176.262 -0.085 RESID 4 (V): CA 61.709 61.709 63.337 -1.628 RESID 4 (V): CB 33.355 33.355 32.287 1.068 RESID 4 (V): H 8.303 8.303 8.689 -0.386 RESID 5 (T): N 118.335 118.335 109.601 8.734 RESID 5 (T): HA 4.592 4.592 3.959 0.633 RESID 5 (T): C 173.579 173.579 173.861 -0.282 RESID 5 (T): CA 62.022 62.022 63.008 -0.986 RESID 5 (T): CB 70.047 70.047 67.871 2.176 RESID 5 (T): H 8.319 8.319 8.066 0.253 RESID 6 (M): N 123.858 123.858 119.570 4.288 RESID 6 (M): CA 57.260 57.260 54.773 2.487 RESID 6 (M): CB 33.780 33.780 34.570 -0.790 RESID 6 (M): H 8.035 8.035 7.584 0.451 RESID 7 (D): HA 4.497 4.497 4.899 -0.402 RESID 7 (D): CA 55.150 55.150 53.348 1.802 RESID 7 (D): CB 41.264 41.264 42.841 -1.577 RESID 8 (G): N 114.130 114.130 108.583 5.547 RESID 8 (G): CA 45.613 45.613 44.930 0.683 RESID 8 (G): H 8.386 8.386 8.450 -0.064 RESID 9 (K): N 120.803 120.803 124.154 -3.351 RESID 9 (K): HA 4.344 4.344 4.388 -0.044 RESID 9 (K): H 8.021 8.021 8.497 -0.476 RESID 10 (Q): N 120.522 120.522 124.158 -3.636 RESID 10 (Q): HA 4.467 4.467 4.608 -0.141 RESID 10 (Q): CA 55.281 55.281 55.977 -0.696 RESID 10 (Q): CB 30.410 30.410 30.226 0.184 RESID 10 (Q): H 8.246 8.246 8.514 -0.268 RESID 11 (Y): N 121.213 121.213 121.815 -0.602 RESID 11 (Y): HA 4.299 4.299 4.947 -0.648 RESID 11 (Y): CA 56.949 56.949 57.621 -0.672 RESID 11 (Y): CB 43.274 43.274 40.542 2.732 RESID 11 (Y): H 8.873 8.873 8.504 0.369 RESID 12 (S): N 117.406 117.406 115.155 2.251 RESID 12 (S): HA 4.715 4.715 4.801 -0.086 RESID 12 (S): CA 57.374 57.374 57.834 -0.460 RESID 12 (S): CB 63.946 63.946 64.588 -0.642 RESID 12 (S): H 9.047 9.047 8.557 0.490 RESID 13 (T): N 112.091 112.091 118.186 -6.095 RESID 13 (T): HA 4.929 4.929 4.650 0.279 RESID 13 (T): CA 60.716 60.716 61.736 -1.020 RESID 13 (T): CB 71.808 71.808 69.764 2.043 RESID 13 (T): H 8.235 8.235 8.186 0.049 RESID 14 (I): N 120.891 120.891 123.878 -2.987 RESID 14 (I): H 9.108 9.108 8.425 0.683 RESID 15 (E): N 127.598 127.598 126.565 1.033 RESID 15 (E): H 8.300 8.300 8.548 -0.248 RESID 16 (V): N 126.224 126.224 127.299 -1.075 RESID 16 (V): HA 4.284 4.284 3.886 0.398 RESID 16 (V): CA 61.835 61.835 63.634 -1.799 RESID 16 (V): CB 34.896 34.896 30.642 4.254 RESID 16 (V): H 9.320 9.320 8.980 0.340 RESID 17 (N): N 123.394 123.394 125.484 -2.090 RESID 17 (N): HA 5.164 5.164 4.431 0.733 RESID 17 (N): CA 53.549 53.549 54.224 -0.674 RESID 17 (N): CB 37.215 37.215 37.239 -0.024 RESID 17 (N): H 9.310 9.310 9.123 0.187 RESID 18 (G): H 9.024 9.024 7.971 1.053 RESID 19 (Q): N 119.994 119.994 121.016 -1.022 RESID 19 (Q): H 7.990 7.990 7.716 0.274 RESID 20 (T): N 117.472 117.472 123.559 -6.087 RESID 20 (T): HA 4.384 4.384 4.281 0.103 RESID 20 (T): CA 63.334 63.334 63.677 -0.343 RESID 20 (T): CB 69.401 69.401 69.045 0.356 RESID 20 (T): H 8.401 8.401 8.422 -0.021 RESID 21 (Y): N 126.847 126.847 125.504 1.343 RESID 21 (Y): HA 4.162 4.162 4.675 -0.513 RESID 21 (Y): CA 57.487 57.487 57.669 -0.182 RESID 21 (Y): CB 43.330 43.330 40.217 3.113 RESID 21 (Y): H 9.367 9.367 8.359 1.008 RESID 22 (L): N 118.537 118.537 122.631 -4.094 RESID 22 (L): HA 4.192 4.192 4.756 -0.564 RESID 22 (L): CA 56.922 56.922 54.420 2.502 RESID 22 (L): CB 43.212 43.212 44.163 -0.951 RESID 22 (L): H 9.060 9.060 8.553 0.507 RESID 24 (P): HA 4.391 4.391 4.490 -0.099 RESID 24 (P): CA 63.334 63.334 62.896 0.438 RESID 24 (P): CB 32.140 32.140 32.271 -0.131 RESID 25 (D): N 121.554 121.554 123.247 -1.693 RESID 25 (D): HA 4.592 4.592 4.767 -0.175 RESID 25 (D): CA 54.308 54.308 53.849 0.459 RESID 25 (D): CB 41.087 41.087 41.130 -0.043 RESID 25 (D): H 8.324 8.324 8.525 -0.201 RESID 26 (N): HA 4.739 4.739 4.923 -0.184 RESID 26 (N): CA 52.656 52.656 53.585 -0.929 RESID 26 (N): CB 39.132 39.132 39.887 -0.755 RESID 27 (G): N 109.206 109.206 110.033 -0.827 RESID 27 (G): CA 45.414 45.414 44.664 0.750 RESID 27 (G): H 8.494 8.494 8.873 -0.379 RESID 28 (S): N 116.238 116.238 115.950 0.288 RESID 28 (S): HA 4.384 4.384 4.956 -0.572 RESID 28 (S): CA 60.226 60.226 57.779 2.447 RESID 28 (S): CB 63.818 63.818 63.656 0.162 RESID 28 (S): H 8.372 8.372 8.620 -0.248 RESID 29 (K): N 121.905 121.905 122.657 -0.752 RESID 29 (K): HA 4.331 4.331 4.808 -0.477 RESID 29 (K): CA 56.353 56.353 55.253 1.100 RESID 29 (K): CB 33.347 33.347 33.782 -0.435 RESID 29 (K): H 8.027 8.027 8.415 -0.388 RESID 30 (K): N 122.663 122.663 121.415 1.248 RESID 30 (K): HA 4.294 4.294 4.450 -0.156 RESID 30 (K): CA 56.214 56.214 55.452 0.762 RESID 30 (K): CB 33.171 33.171 34.023 -0.852 RESID 30 (K): H 8.223 8.223 8.401 -0.178 RESID 31 (R): N 123.469 123.469 123.033 0.436 RESID 31 (R): HA 4.355 4.355 4.759 -0.404 RESID 31 (R): CA 56.295 56.295 55.995 0.300 RESID 31 (R): CB 31.854 31.854 31.101 0.753 RESID 31 (R): H 8.404 8.404 8.683 -0.279 RESID 32 (V): N 122.456 122.456 123.181 -0.725 RESID 32 (V): HA 4.243 4.243 4.374 -0.131 RESID 32 (V): CA 62.316 62.316 61.640 0.676 RESID 32 (V): CB 32.863 32.863 34.058 -1.195 RESID 32 (V): H 8.214 8.214 8.310 -0.096 RESID 33 (A): N 127.685 127.685 127.837 -0.152 RESID 33 (A): HA 4.302 4.302 4.848 -0.546 RESID 33 (A): CA 52.617 52.617 51.549 1.068 RESID 33 (A): CB 19.308 19.308 21.175 -1.867 RESID 33 (A): H 8.374 8.374 8.180 0.194 RESID 34 (R): N 119.922 119.922 121.001 -1.079 RESID 34 (R): HA 4.323 4.323 4.526 -0.203 RESID 34 (R): CA 56.820 56.820 56.706 0.114 RESID 34 (R): CB 30.160 30.160 30.805 -0.645 RESID 34 (R): H 8.652 8.652 8.594 0.058 RESID 35 (S): N 116.881 116.881 116.619 0.262 RESID 35 (S): HA 4.543 4.543 4.548 -0.005 RESID 35 (S): CA 58.440 58.440 58.473 -0.033 RESID 35 (S): CB 64.094 64.094 63.893 0.201 RESID 35 (S): H 8.359 8.359 8.355 0.004 RESID 36 (L): N 124.595 124.595 124.969 -0.374 RESID 36 (L): HA 4.373 4.373 4.869 -0.496 RESID 36 (L): CA 55.594 55.594 55.003 0.591 RESID 36 (L): CB 42.278 42.278 43.385 -1.107 RESID 36 (L): H 8.546 8.546 8.884 -0.338 RESID 37 (D): N 119.422 119.422 124.620 -5.198 RESID 37 (D): HA 4.592 4.592 4.934 -0.342 RESID 37 (D): CA 54.308 54.308 53.471 0.837 RESID 37 (D): CB 41.182 41.182 43.226 -2.044 RESID 37 (D): H 8.186 8.186 8.796 -0.610 RESID 38 (S): N 116.413 116.413 117.096 -0.683 RESID 38 (S): HA 4.450 4.450 4.601 -0.151 RESID 38 (S): CA 58.499 58.499 58.848 -0.349 RESID 38 (S): CB 63.818 63.818 63.368 0.450 RESID 38 (S): H 8.177 8.177 8.607 -0.430 RESID 39 (K): N 123.095 123.095 123.912 -0.817 RESID 39 (K): HA 4.337 4.337 4.662 -0.325 RESID 39 (K): CA 56.679 56.679 56.052 0.627 RESID 39 (K): CB 32.232 32.232 33.708 -1.476 RESID 39 (K): H 8.379 8.379 8.445 -0.066 RESID 40 (V): N 122.475 122.475 122.102 0.373 RESID 40 (V): HA 4.388 4.388 4.256 0.132 RESID 40 (V): CA 60.161 60.161 60.408 -0.247 RESID 40 (V): CB 32.615 32.615 32.645 -0.030 RESID 40 (V): H 8.069 8.069 8.607 -0.538 RESID 41 (P): HA 4.421 4.421 4.620 -0.200 RESID 41 (P): CA 62.758 62.758 63.022 -0.264 RESID 41 (P): CB 32.307 32.307 30.959 1.347 RESID 42 (Q): N 121.230 121.230 122.099 -0.869 RESID 42 (Q): HA 4.279 4.279 4.406 -0.127 RESID 42 (Q): CA 56.028 56.028 56.222 -0.194 RESID 42 (Q): CB 29.719 29.719 30.288 -0.570 RESID 42 (Q): H 8.482 8.482 8.094 0.388 RESID 43 (Q): N 121.831 121.831 124.802 -2.971 RESID 43 (Q): HA 4.389 4.389 4.749 -0.360 RESID 43 (Q): CA 55.924 55.924 56.179 -0.255 RESID 43 (Q): CB 29.529 29.529 30.529 -1.000 RESID 43 (Q): H 8.506 8.506 8.593 -0.087 RESID 44 (T): N 116.251 116.251 117.773 -1.522 RESID 44 (T): HA 4.302 4.302 4.597 -0.295 RESID 44 (T): CA 61.922 61.922 62.725 -0.803 RESID 44 (T): CB 69.811 69.811 69.555 0.257 RESID 44 (T): H 8.231 8.231 8.281 -0.050 RESID 45 (L): N 125.046 125.046 127.691 -2.645 RESID 45 (L): HA 4.498 4.498 4.827 -0.329 RESID 45 (L): CA 55.107 55.107 54.593 0.514 RESID 45 (L): CB 42.812 42.812 43.098 -0.286 RESID 45 (L): H 8.257 8.257 8.875 -0.618 RESID 46 (R): N 120.522 120.522 123.730 -3.208 RESID 46 (R): HA 4.233 4.233 5.173 -0.940 RESID 46 (R): CA 56.464 56.464 55.026 1.438 RESID 46 (R): CB 29.971 29.971 32.506 -2.535 RESID 46 (R): H 8.007 8.007 8.698 -0.691 RESID 47 (R): N 121.010 121.010 120.201 0.809 RESID 47 (R): H 8.324 8.324 9.180 -0.856 RESID 48 (G): CA 45.340 45.340 44.891 0.449 RESID 49 (D): N 120.513 120.513 123.353 -2.840 RESID 49 (D): HA 4.619 4.619 4.730 -0.111 RESID 49 (D): CA 54.330 54.330 54.349 -0.019 RESID 49 (D): CB 41.163 41.163 42.002 -0.839 RESID 49 (D): H 8.225 8.225 8.340 -0.115 RESID 50 (V): N 119.718 119.718 120.152 -0.434 RESID 50 (V): HA 4.072 4.072 4.658 -0.586 RESID 50 (V): CA 62.402 62.402 61.563 0.839 RESID 50 (V): CB 32.794 32.794 33.122 -0.328 RESID 50 (V): H 8.024 8.024 8.108 -0.084 RESID 51 (L): N 125.249 125.249 123.170 2.079 RESID 51 (L): HA 4.346 4.346 4.812 -0.466 RESID 51 (L): CA 55.370 55.370 54.319 1.051 RESID 51 (L): CB 42.379 42.379 43.670 -1.291 RESID 51 (L): H 8.305 8.305 8.119 0.186 RESID 52 (M): HA 4.458 4.458 5.092 -0.634 RESID 52 (M): CA 55.417 55.417 55.172 0.245 RESID 52 (M): CB 32.264 32.264 34.471 -2.208 RESID 53 (Q): N 121.447 121.447 121.529 -0.082 RESID 53 (Q): HA 4.307 4.307 5.084 -0.777 RESID 53 (Q): CA 56.214 56.214 55.907 0.307 RESID 53 (Q): CB 29.697 29.697 31.838 -2.141 RESID 53 (Q): H 8.373 8.373 9.467 -1.094 RESID 54 (G): N 110.484 110.484 108.571 1.913 RESID 54 (G): CA 45.250 45.250 44.596 0.654 RESID 54 (G): H 8.456 8.456 8.383 0.073 RESID 55 (A): N 123.673 123.673 124.624 -0.951 RESID 55 (A): HA 4.307 4.307 4.812 -0.505 RESID 55 (A): C 177.397 177.397 176.096 1.301 RESID 55 (A): CA 52.617 52.617 52.649 -0.032 RESID 55 (A): CB 19.308 19.308 20.054 -0.746 RESID 55 (A): H 8.113 8.113 8.162 -0.049 RESID 56 (A): N 123.295 123.295 125.719 -2.424 RESID 56 (A): HA 4.303 4.303 4.553 -0.249 RESID 56 (A): C 177.446 177.446 175.625 1.821 RESID 56 (A): CA 52.433 52.433 52.240 0.192 RESID 56 (A): CB 19.308 19.308 20.322 -1.014 RESID 56 (A): H 8.297 8.297 8.448 -0.151 RESID 57 (S): N 116.534 116.534 116.696 -0.162 RESID 57 (S): HA 4.737 4.737 4.574 0.163 RESID 57 (S): CA 56.332 56.332 57.883 -1.551 RESID 57 (S): CB 63.567 63.567 63.887 -0.320 RESID 57 (S): H 8.258 8.258 8.425 -0.167 RESID 58 (P): HA 4.402 4.402 4.669 -0.267 RESID 58 (P): C 176.874 176.874 176.086 0.788 RESID 58 (P): CA 63.357 63.357 63.386 -0.029 RESID 58 (P): CB 32.035 32.035 32.145 -0.110 RESID 59 (E): N 120.545 120.545 122.518 -1.973 RESID 59 (E): HA 4.236 4.236 4.707 -0.471 RESID 59 (E): C 176.383 176.383 174.673 1.710 RESID 59 (E): CA 56.575 56.575 55.869 0.706 RESID 59 (E): CB 30.103 30.103 31.072 -0.969 RESID 59 (E): H 8.556 8.556 8.577 -0.021 RESID 60 (L): N 122.946 122.946 120.196 2.750 RESID 60 (L): HA 4.444 4.444 4.665 -0.221 RESID 60 (L): C 177.201 177.201 174.649 2.552 RESID 60 (L): CA 55.120 55.120 54.666 0.454 RESID 60 (L): CB 42.288 42.288 43.942 -1.654 RESID 60 (L): H 8.205 8.205 8.312 -0.107 RESID 61 (T): N 115.168 115.168 115.221 -0.053 RESID 61 (T): HA 4.380 4.380 4.637 -0.257 RESID 61 (T): C 174.201 174.201 173.413 0.788 RESID 61 (T): CA 61.792 61.792 61.961 -0.169 RESID 61 (T): CB 69.770 69.770 69.147 0.623 RESID 61 (T): H 8.149 8.149 8.258 -0.109 RESID 62 (V): N 121.650 121.650 124.723 -3.073 RESID 62 (V): HA 4.319 4.319 4.466 -0.147 RESID 62 (V): C 175.921 175.921 173.923 1.998 RESID 62 (V): CA 61.709 61.709 60.599 1.110 RESID 62 (V): CB 33.355 33.355 33.858 -0.503 RESID 62 (V): H 8.091 8.091 8.308 -0.217 RESID 63 (S): N 120.076 120.076 121.618 -1.542 RESID 63 (S): HA 4.542 4.542 4.747 -0.205 RESID 63 (S): C 174.254 174.254 172.977 1.277 RESID 63 (S): CA 58.375 58.375 57.731 0.644 RESID 63 (S): CB 64.196 64.196 65.456 -1.260 RESID 63 (S): H 8.524 8.524 8.397 0.127 RESID 64 (G): N 109.912 109.912 110.425 -0.513 RESID 64 (G): CA 45.384 45.384 45.930 -0.546 RESID 64 (G): H 8.255 8.255 8.465 -0.210 RESID 65 (T): N 114.200 114.200 115.964 -1.764 RESID 65 (T): HA 4.929 4.929 5.154 -0.225 RESID 65 (T): CA 60.826 60.826 61.716 -0.890 RESID 65 (T): CB 71.805 71.805 72.608 -0.802 RESID 65 (T): H 8.468 8.468 8.164 0.304 RESID 66 (L): N 122.673 122.673 124.373 -1.700 RESID 66 (L): HA 4.921 4.921 4.930 -0.009 RESID 66 (L): C 174.364 174.364 174.622 -0.258 RESID 66 (L): CA 53.410 53.410 54.018 -0.608 RESID 66 (L): CB 44.450 44.450 45.926 -1.476 RESID 66 (L): H 9.054 9.054 9.098 -0.044 RESID 67 (L): N 124.219 124.219 126.998 -2.779 RESID 67 (L): HA 5.208 5.208 4.803 0.405 RESID 67 (L): C 177.107 177.107 175.827 1.280 RESID 67 (L): CA 53.773 53.773 54.212 -0.439 RESID 67 (L): CB 42.206 42.206 41.017 1.189 RESID 67 (L): H 8.927 8.927 9.231 -0.304 RESID 68 (V): N 121.113 121.113 125.371 -4.258 RESID 68 (V): HA 4.856 4.856 4.247 0.609 RESID 68 (V): C 174.079 174.079 174.305 -0.226 RESID 68 (V): CA 59.858 59.858 60.235 -0.377 RESID 68 (V): CB 35.015 35.015 34.311 0.704 RESID 68 (V): H 9.345 9.345 8.765 0.580 RESID 69 (E): N 127.682 127.682 130.508 -2.826 RESID 69 (E): HA 4.899 4.899 4.626 0.273 RESID 69 (E): C 173.485 173.485 174.831 -1.346 RESID 69 (E): CA 55.347 55.347 56.278 -0.930 RESID 69 (E): CB 28.971 28.971 28.643 0.328 RESID 69 (E): H 8.110 8.110 8.735 -0.625 RESID 70 (A): N 130.042 130.042 128.433 1.609 RESID 70 (A): HA 4.564 4.564 4.498 0.066 RESID 70 (A): C 174.853 174.853 175.040 -0.187 RESID 70 (A): CA 51.704 51.704 51.468 0.236 RESID 70 (A): CB 21.431 21.431 20.622 0.809 RESID 70 (A): H 7.991 7.991 7.627 0.364 RESID 71 (D): N 117.021 117.021 118.495 -1.474 RESID 71 (D): HA 4.580 4.580 4.724 -0.144 RESID 71 (D): C 175.160 175.160 176.958 -1.798 RESID 71 (D): CA 53.043 53.043 53.897 -0.854 RESID 71 (D): CB 40.922 40.922 42.382 -1.460 RESID 71 (D): H 8.025 8.025 8.358 -0.333 RESID 72 (D): N 119.867 119.867 121.134 -1.267 RESID 72 (D): HA 4.123 4.123 3.633 0.490 RESID 72 (D): C 177.598 177.598 177.239 0.359 RESID 72 (D): CA 58.457 58.457 57.991 0.466 RESID 72 (D): CB 39.989 39.989 40.602 -0.613 RESID 72 (D): H 8.644 8.644 8.731 -0.087 RESID 73 (A): N 120.735 120.735 120.226 0.509 RESID 73 (A): HA 3.952 3.952 4.014 -0.062 RESID 73 (A): C 181.711 181.711 179.508 2.203 RESID 73 (A): CA 55.357 55.357 54.575 0.782 RESID 73 (A): CB 17.821 17.821 18.246 -0.425 RESID 73 (A): H 8.212 8.212 8.256 -0.044 RESID 74 (S): N 116.971 116.971 113.808 3.163 RESID 74 (S): HA 4.207 4.207 4.191 0.016 RESID 74 (S): C 176.918 176.918 176.224 0.694 RESID 74 (S): CA 61.632 61.632 60.166 1.466 RESID 74 (S): CB 62.233 62.233 62.977 -0.744 RESID 74 (S): H 8.376 8.376 7.509 0.867 RESID 75 (A): N 124.844 124.844 124.918 -0.074 RESID 75 (A): HA 3.822 3.822 3.749 0.073 RESID 75 (A): C 179.160 179.160 179.056 0.104 RESID 75 (A): CA 55.301 55.301 55.337 -0.036 RESID 75 (A): CB 18.512 18.512 17.685 0.827 RESID 75 (A): H 9.121 9.121 7.564 1.557 RESID 76 (K): N 117.821 117.821 117.813 0.008 RESID 76 (K): HA 3.805 3.805 3.980 -0.175 RESID 76 (K): C 179.175 179.175 178.491 0.684 RESID 76 (K): CA 60.138 60.138 59.356 0.782 RESID 76 (K): CB 32.362 32.362 31.820 0.542 RESID 76 (K): H 8.306 8.306 7.690 0.616 RESID 77 (A): N 122.703 122.703 121.907 0.796 RESID 77 (A): HA 4.190 4.190 4.101 0.089 RESID 77 (A): C 180.868 180.868 179.905 0.963 RESID 77 (A): CA 55.152 55.152 54.662 0.490 RESID 77 (A): CB 17.832 17.832 18.204 -0.372 RESID 77 (A): H 7.584 7.584 7.407 0.177 RESID 78 (L): N 120.574 120.574 118.465 2.109 RESID 78 (L): HA 4.036 4.036 3.952 0.084 RESID 78 (L): C 178.870 178.870 179.182 -0.312 RESID 78 (L): CA 57.888 57.888 57.056 0.832 RESID 78 (L): CB 42.479 42.479 41.810 0.668 RESID 78 (L): H 8.338 8.338 7.945 0.393 RESID 79 (A): N 121.156 121.156 121.425 -0.269 RESID 79 (A): HA 3.895 3.895 4.088 -0.193 RESID 79 (A): C 179.393 179.393 179.055 0.338 RESID 79 (A): CA 55.760 55.760 55.358 0.402 RESID 79 (A): CB 17.256 17.256 18.419 -1.163 RESID 79 (A): H 8.491 8.491 8.583 -0.092 RESID 80 (T): N 114.097 114.097 111.875 2.222 RESID 80 (T): HA 4.048 4.048 4.255 -0.207 RESID 80 (T): C 177.034 177.034 176.423 0.611 RESID 80 (T): CA 66.139 66.139 65.395 0.744 RESID 80 (T): CB 69.243 69.243 69.103 0.140 RESID 80 (T): H 8.111 8.111 7.794 0.317 RESID 81 (R): N 121.321 121.321 120.682 0.639 RESID 81 (R): HA 3.943 3.943 4.193 -0.250 RESID 81 (R): C 177.546 177.546 178.110 -0.564 RESID 81 (R): CA 59.040 59.040 58.278 0.763 RESID 81 (R): CB 30.723 30.723 30.397 0.326 RESID 81 (R): H 7.893 7.893 7.636 0.257 RESID 82 (H): N 113.320 113.320 114.923 -1.603 RESID 82 (H): HA 4.709 4.709 4.473 0.236 RESID 82 (H): C 174.918 174.918 175.644 -0.726 RESID 82 (H): CA 56.162 56.162 56.551 -0.389 RESID 82 (H): CB 31.508 31.508 30.380 1.128 RESID 82 (H): H 7.684 7.684 7.850 -0.166 RESID 83 (G): N 109.763 109.763 105.521 4.242 RESID 83 (G): C 174.866 174.866 174.330 0.536 RESID 83 (G): CA 47.277 47.277 44.952 2.325 RESID 83 (G): H 7.707 7.707 7.630 0.077 RESID 84 (L): N 119.225 119.225 119.084 0.141 RESID 84 (L): HA 4.834 4.834 4.626 0.208 RESID 84 (L): C 174.880 174.880 176.302 -1.422 RESID 84 (L): CA 52.869 52.869 53.967 -1.098 RESID 84 (L): CB 45.083 45.083 42.761 2.322 RESID 84 (L): H 8.672 8.672 7.322 1.350 RESID 85 (N): N 117.042 117.042 117.142 -0.100 RESID 85 (N): HA 5.168 5.168 4.907 0.261 RESID 85 (N): C 175.212 175.212 174.091 1.121 RESID 85 (N): CA 51.858 51.858 51.901 -0.043 RESID 85 (N): CB 40.882 40.882 40.542 0.340 RESID 85 (N): H 8.955 8.955 8.414 0.541 RESID 86 (F): N 126.957 126.957 126.786 0.171 RESID 86 (F): HA 4.441 4.441 4.500 -0.059 RESID 86 (F): C 173.744 173.744 174.940 -1.196 RESID 86 (F): CA 58.606 58.606 57.416 1.190 RESID 86 (F): CB 39.064 39.064 38.942 0.122 RESID 86 (F): H 9.221 9.221 8.974 0.247 RESID 87 (K): N 129.305 129.305 128.699 0.606 RESID 87 (K): HA 4.351 4.351 4.093 0.258 RESID 87 (K): C 175.203 175.203 176.140 -0.937 RESID 87 (K): CA 56.697 56.697 57.245 -0.548 RESID 87 (K): CB 33.574 33.574 33.287 0.287 RESID 87 (K): H 8.397 8.397 8.780 -0.383 RESID 88 (Q): N 110.785 110.785 114.582 -3.797 RESID 88 (Q): HA 4.391 4.391 4.223 0.168 RESID 88 (Q): C 185.308 185.308 173.479 11.829 RESID 88 (Q): CA 54.753 54.753 54.833 -0.080 RESID 88 (Q): H 6.855 6.855 7.772 -0.917 RESID 89 (S): N 113.927 113.927 114.470 -0.543 RESID 89 (S): HA 5.298 5.298 5.098 0.200 RESID 89 (S): C 173.757 173.757 174.275 -0.518 RESID 89 (S): CA 56.776 56.776 57.199 -0.423 RESID 89 (S): CB 67.417 67.417 65.093 2.325 RESID 89 (S): H 8.718 8.718 8.467 0.251 RESID 90 (S): N 114.246 114.246 118.333 -4.087 RESID 90 (S): HA 4.597 4.597 4.658 -0.061 RESID 90 (S): CA 58.356 58.356 57.487 0.869 RESID 90 (S): CB 63.952 63.952 63.378 0.574 RESID 90 (S): H 8.479 8.479 8.671 -0.192 RESID 91 (G): N 116.101 116.101 109.283 6.818 RESID 91 (G): C 174.853 174.853 174.630 0.223 RESID 91 (G): CA 47.155 47.155 44.966 2.189 RESID 91 (G): H 8.490 8.490 7.894 0.596 RESID 92 (G): N 107.199 107.199 108.058 -0.859 RESID 92 (G): CA 44.666 44.666 45.174 -0.508 RESID 92 (G): H 8.914 8.914 8.137 0.777 RESID 93 (I): N 118.958 118.958 115.815 3.143 RESID 93 (I): HA 4.738 4.738 4.861 -0.123 RESID 93 (I): C 175.050 175.050 173.766 1.284 RESID 93 (I): CA 58.535 58.535 60.030 -1.495 RESID 93 (I): CB 38.109 38.109 40.467 -2.358 RESID 93 (I): H 7.540 7.540 7.565 -0.025 RESID 94 (A): N 131.032 131.032 129.478 1.554 RESID 94 (A): HA 4.728 4.728 5.116 -0.388 RESID 94 (A): C 174.512 174.512 177.366 -2.854 RESID 94 (A): CA 50.438 50.438 50.607 -0.169 RESID 94 (A): CB 21.812 21.812 19.661 2.151 RESID 94 (A): H 9.561 9.561 9.185 0.376 RESID 95 (L): N 123.066 123.066 124.518 -1.452 RESID 95 (L): HA 4.963 4.963 4.849 0.114 RESID 95 (L): C 174.922 174.922 175.934 -1.012 RESID 95 (L): CA 54.515 54.515 54.507 0.008 RESID 95 (L): CB 43.205 43.205 40.723 2.482 RESID 95 (L): H 8.641 8.641 8.162 0.479 RESID 96 (L): N 124.843 124.843 124.389 0.454 RESID 96 (L): HA 5.171 5.171 5.178 -0.006 RESID 96 (L): C 175.059 175.059 177.110 -2.051 RESID 96 (L): CA 52.639 52.639 53.140 -0.501 RESID 96 (L): CB 44.269 44.269 43.572 0.697 RESID 96 (L): H 9.235 9.235 8.807 0.428 RESID 97 (E): N 121.306 121.306 120.584 0.722 RESID 97 (E): HA 4.859 4.859 4.677 0.182 RESID 97 (E): C 175.343 175.343 175.493 -0.150 RESID 97 (E): CA 55.091 55.091 54.939 0.152 RESID 97 (E): CB 33.415 33.415 31.011 2.404 RESID 97 (E): H 9.113 9.113 8.502 0.611 RESID 98 (A): N 126.658 126.658 127.997 -1.339 RESID 98 (A): HA 4.774 4.774 4.311 0.463 RESID 98 (A): C 176.880 176.880 177.075 -0.195 RESID 98 (A): CA 50.595 50.595 51.632 -1.037 RESID 98 (A): CB 21.383 21.383 19.591 1.792 RESID 98 (A): H 8.731 8.731 8.504 0.227 RESID 99 (K): N 121.674 121.674 122.431 -0.757 RESID 99 (K): H 8.636 8.636 8.286 0.350 RESID 100 (P): HA 4.462 4.462 4.267 0.195 RESID 100 (P): CA 63.488 63.488 63.838 -0.350 RESID 100 (P): CB 32.186 32.186 30.786 1.400 RESID 101 (G): N 110.695 110.695 114.725 -4.030 RESID 101 (G): C 174.676 174.676 174.469 0.207 RESID 101 (G): CA 45.183 45.183 44.840 0.343 RESID 101 (G): H 8.709 8.709 8.296 0.413 RESID 102 (T): N 116.771 116.771 117.794 -1.023 RESID 102 (T): HA 4.134 4.134 4.373 -0.239 RESID 102 (T): CA 62.998 62.998 61.970 1.028 RESID 102 (T): CB 69.736 69.736 69.737 -0.001 RESID 102 (T): H 7.652 7.652 7.518 0.134 RESID 103 (D): N 125.950 125.950 124.010 1.940 RESID 103 (D): HA 4.704 4.704 4.764 -0.060 RESID 103 (D): C 175.907 175.907 177.027 -1.120 RESID 103 (D): CA 52.747 52.747 52.789 -0.042 RESID 103 (D): CB 39.987 39.987 38.657 1.330 RESID 103 (D): H 8.849 8.849 8.593 0.256 RESID 104 (L): N 127.195 127.195 118.168 9.027 RESID 104 (L): HA 3.871 3.871 3.873 -0.002 RESID 104 (L): C 178.528 178.528 178.070 0.458 RESID 104 (L): CA 57.428 57.428 58.179 -0.751 RESID 104 (L): CB 42.182 42.182 41.314 0.868 RESID 104 (L): H 8.464 8.464 7.487 0.977 RESID 105 (N): N 116.748 116.748 116.531 0.217 RESID 105 (N): HA 4.337 4.337 4.385 -0.048 RESID 105 (N): C 177.999 177.999 176.509 1.490 RESID 105 (N): CA 56.542 56.542 56.107 0.435 RESID 105 (N): CB 38.225 38.225 38.290 -0.065 RESID 105 (N): H 8.225 8.225 8.358 -0.133 RESID 106 (A): N 123.704 123.704 122.875 0.829 RESID 106 (A): HA 4.086 4.086 4.195 -0.109 RESID 106 (A): C 181.021 181.021 179.432 1.589 RESID 106 (A): CA 54.884 54.884 54.287 0.597 RESID 106 (A): CB 17.983 17.983 18.810 -0.827 RESID 106 (A): H 7.810 7.810 7.600 0.210 RESID 107 (I): N 118.676 118.676 119.382 -0.706 RESID 107 (I): HA 3.654 3.654 3.404 0.250 RESID 107 (I): C 177.324 177.324 178.525 -1.201 RESID 107 (I): CA 63.835 63.835 65.185 -1.350 RESID 107 (I): CB 37.607 37.607 37.419 0.188 RESID 107 (I): H 7.582 7.582 8.433 -0.851 RESID 108 (A): N 122.550 122.550 121.215 1.335 RESID 108 (A): HA 3.801 3.801 3.987 -0.186 RESID 108 (A): CA 56.078 56.078 55.434 0.645 RESID 108 (A): CB 17.937 17.937 17.847 0.090 RESID 108 (A): H 8.551 8.551 7.686 0.865 RESID 109 (T): N 113.975 113.975 113.295 0.680 RESID 109 (T): HA 3.806 3.806 3.915 -0.109 RESID 109 (T): C 176.632 176.632 176.317 0.315 RESID 109 (T): CA 67.362 67.362 65.887 1.475 RESID 109 (T): CB 68.554 68.554 68.439 0.115 RESID 109 (T): H 8.197 8.197 7.707 0.490 RESID 110 (K): N 123.603 123.603 120.177 3.426 RESID 110 (K): HA 4.077 4.077 4.169 -0.092 RESID 110 (K): C 179.640 179.640 177.536 2.104 RESID 110 (K): CA 59.365 59.365 58.368 0.997 RESID 110 (K): CB 32.071 32.071 32.387 -0.316 RESID 110 (K): H 7.656 7.656 7.739 -0.083 RESID 111 (L): N 120.492 120.492 119.256 1.236 RESID 111 (L): HA 3.857 3.857 4.219 -0.362 RESID 111 (L): C 179.289 179.289 178.821 0.468 RESID 111 (L): CA 58.115 58.115 57.411 0.704 RESID 111 (L): CB 41.115 41.115 42.265 -1.150 RESID 111 (L): H 8.441 8.441 7.616 0.825 RESID 112 (K): N 120.305 120.305 118.548 1.757 RESID 112 (K): HA 4.441 4.441 4.266 0.175 RESID 112 (K): C 181.574 181.574 178.624 2.950 RESID 112 (K): CA 59.611 59.611 58.927 0.684 RESID 112 (K): CB 32.293 32.293 31.939 0.354 RESID 112 (K): H 8.452 8.452 8.261 0.191 RESID 113 (S): N 116.992 116.992 114.067 2.925 RESID 113 (S): HA 4.389 4.389 4.249 0.140 RESID 113 (S): C 175.200 175.200 175.991 -0.791 RESID 113 (S): CA 61.260 61.260 60.669 0.591 RESID 113 (S): CB 62.863 62.863 63.107 -0.244 RESID 113 (S): H 7.995 7.995 7.768 0.227 RESID 114 (E): N 120.677 120.677 118.557 2.120 RESID 114 (E): HA 4.431 4.431 4.389 0.042 RESID 114 (E): C 176.506 176.506 176.690 -0.184 RESID 114 (E): CA 56.312 56.312 56.461 -0.148 RESID 114 (E): CB 29.397 29.397 30.601 -1.204 RESID 114 (E): H 7.577 7.577 7.972 -0.395 RESID 115 (G): N 107.383 107.383 107.547 -0.164 RESID 115 (G): C 174.019 174.019 173.836 0.183 RESID 115 (G): CA 45.498 45.498 44.687 0.811 RESID 115 (G): H 7.947 7.947 7.620 0.327 RESID 116 (V): N 121.389 121.389 119.696 1.693 RESID 116 (V): HA 4.132 4.132 4.210 -0.078 RESID 116 (V): C 175.092 175.092 174.871 0.221 RESID 116 (V): CA 61.077 61.077 60.565 0.512 RESID 116 (V): CB 33.043 33.043 33.460 -0.417 RESID 116 (V): H 7.704 7.704 7.305 0.399 RESID 117 (N): N 125.670 125.670 124.562 1.108 RESID 117 (N): HA 4.794 4.794 4.979 -0.185 RESID 117 (N): C 173.847 173.847 173.909 -0.062 RESID 117 (N): CA 53.204 53.204 52.462 0.742 RESID 117 (N): CB 38.001 38.001 39.092 -1.091 RESID 117 (N): H 9.161 9.161 8.621 0.540 RESID 118 (V): N 121.648 121.648 118.297 3.351 RESID 118 (V): HA 5.273 5.273 5.000 0.273 RESID 118 (V): C 173.553 173.553 174.343 -0.790 RESID 118 (V): CA 58.505 58.505 58.985 -0.480 RESID 118 (V): CB 35.089 35.089 35.180 -0.091 RESID 118 (V): H 7.811 7.811 8.138 -0.327 RESID 119 (Q): N 124.298 124.298 120.466 3.832 RESID 119 (Q): HA 4.653 4.653 4.670 -0.017 RESID 119 (Q): C 174.263 174.263 174.275 -0.012 RESID 119 (Q): CA 54.243 54.243 54.021 0.222 RESID 119 (Q): CB 32.526 32.526 33.110 -0.584 RESID 119 (Q): H 8.746 8.746 8.294 0.452 RESID 120 (I): N 122.997 122.997 124.925 -1.928 RESID 120 (I): HA 4.448 4.448 4.377 0.071 RESID 120 (I): C 175.616 175.616 176.124 -0.508 RESID 120 (I): CA 60.957 60.957 59.711 1.246 RESID 120 (I): CB 39.930 39.930 36.759 3.171 RESID 120 (I): H 8.670 8.670 8.575 0.095 RESID 121 (E): N 128.460 128.460 128.173 0.287 RESID 121 (E): HA 4.495 4.495 4.684 -0.189 RESID 121 (E): C 175.490 175.490 174.707 0.783 RESID 121 (E): CA 55.649 55.649 54.201 1.448 RESID 121 (E): CB 31.190 31.190 32.720 -1.530 RESID 121 (E): H 8.641 8.641 8.362 0.279 RESID 122 (L): N 126.756 126.756 119.531 7.225 RESID 122 (L): HA 4.579 4.579 4.754 -0.175 RESID 122 (L): C 177.291 177.291 176.543 0.748 RESID 122 (L): CA 54.512 54.512 53.544 0.969 RESID 122 (L): CB 42.422 42.422 44.468 -2.046 RESID 122 (L): H 8.642 8.642 8.507 0.135 RESID 123 (S): N 117.273 117.273 113.983 3.290 RESID 123 (S): HA 4.430 4.430 4.634 -0.204 RESID 123 (S): C 175.066 175.066 174.843 0.223 RESID 123 (S): CA 58.499 58.499 58.145 0.354 RESID 123 (S): CB 63.946 63.946 64.299 -0.353 RESID 123 (S): H 8.496 8.496 8.669 -0.173 RESID 124 (G): N 111.280 111.280 107.720 3.560 RESID 124 (G): C 174.099 174.099 174.020 0.079 RESID 124 (G): CA 45.379 45.379 44.926 0.453 RESID 124 (G): H 8.566 8.566 8.163 0.403 RESID 125 (A): N 123.586 123.586 122.252 1.334 RESID 125 (A): HA 4.307 4.307 4.907 -0.600 RESID 125 (A): C 177.915 177.915 177.606 0.309 RESID 125 (A): CA 52.617 52.617 52.162 0.455 RESID 125 (A): CB 19.308 19.308 19.367 -0.059 RESID 125 (A): H 8.158 8.158 8.278 -0.120 RESID 126 (E): N 120.076 120.076 118.952 1.124 RESID 126 (E): HA 4.351 4.351 4.520 -0.169 RESID 126 (E): C 176.544 176.544 175.267 1.277 RESID 126 (E): CA 56.883 56.883 55.482 1.401 RESID 126 (E): CB 30.610 30.610 30.621 -0.011 RESID 126 (E): H 8.524 8.524 7.935 0.589 RESID 127 (Q): N 121.453 121.453 119.679 1.774 RESID 127 (Q): HA 4.307 4.307 4.431 -0.124 RESID 127 (Q): C 175.691 175.691 175.340 0.351 RESID 127 (Q): CA 55.580 55.580 55.633 -0.053 RESID 127 (Q): CB 29.703 29.703 29.856 -0.153 RESID 127 (Q): H 8.356 8.356 8.460 -0.104 RESID 128 (Q): N 122.570 122.570 121.353 1.217 RESID 128 (Q): HA 4.585 4.585 4.693 -0.108 RESID 128 (Q): CA 53.744 53.744 54.082 -0.338 RESID 128 (Q): CB 28.864 28.864 29.042 -0.178 RESID 128 (Q): H 8.348 8.348 8.585 -0.237 RESID 129 (P): HA 4.401 4.401 4.553 -0.152 RESID 129 (P): C 175.988 175.988 177.940 -1.952 RESID 129 (P): CA 63.449 63.449 62.392 1.057 RESID 129 (P): CB 31.957 31.957 32.423 -0.466 N HA C CA CB H RESID 3 (S): -3.814 0.079 -0.806 0.335 0.409 -0.518 RESID 4 (V): -7.370 0.313 -0.085 -1.628 1.068 -0.386 RESID 5 (T): 8.734 0.633 -0.282 -0.986 2.176 0.253 RESID 6 (M): 4.288 ----- ----- 2.487 -0.790 0.451 RESID 7 (D): ----- -0.402 ----- 1.802 -1.577 ----- RESID 8 (G): 5.547 ----- ----- 0.683 ----- -0.064 RESID 9 (K): -3.351 -0.044 ----- ----- ----- -0.476 RESID 10 (Q): -3.636 -0.141 ----- -0.696 0.184 -0.268 RESID 11 (Y): -0.602 -0.648 ----- -0.672 2.732 0.369 RESID 12 (S): 2.251 -0.086 ----- -0.460 -0.642 0.490 RESID 13 (T): -6.095 0.279 ----- -1.020 2.043 0.049 RESID 14 (I): -2.987 ----- ----- ----- ----- 0.683 RESID 15 (E): 1.033 ----- ----- ----- ----- -0.248 RESID 16 (V): -1.075 0.398 ----- -1.799 4.254 0.340 RESID 17 (N): -2.090 0.733 ----- -0.674 -0.024 0.187 RESID 18 (G): ----- ----- ----- ----- ----- 1.053 RESID 19 (Q): -1.022 ----- ----- ----- ----- 0.274 RESID 20 (T): -6.087 0.103 ----- -0.343 0.356 -0.021 RESID 21 (Y): 1.343 -0.513 ----- -0.182 3.113 1.008 RESID 22 (L): -4.094 -0.564 ----- 2.502 -0.951 0.507 RESID 24 (P): ----- -0.099 ----- 0.438 -0.131 ----- RESID 25 (D): -1.693 -0.175 ----- 0.459 -0.043 -0.201 RESID 26 (N): ----- -0.184 ----- -0.929 -0.755 ----- RESID 27 (G): -0.827 ----- ----- 0.750 ----- -0.379 RESID 28 (S): 0.288 -0.572 ----- 2.447 0.162 -0.248 RESID 29 (K): -0.752 -0.477 ----- 1.100 -0.435 -0.388 RESID 30 (K): 1.248 -0.156 ----- 0.762 -0.852 -0.178 RESID 31 (R): 0.436 -0.404 ----- 0.300 0.753 -0.279 RESID 32 (V): -0.725 -0.131 ----- 0.676 -1.195 -0.096 RESID 33 (A): -0.152 -0.546 ----- 1.068 -1.867 0.194 RESID 34 (R): -1.079 -0.203 ----- 0.114 -0.645 0.058 RESID 35 (S): 0.262 -0.005 ----- -0.033 0.201 0.004 RESID 36 (L): -0.374 -0.496 ----- 0.591 -1.107 -0.338 RESID 37 (D): -5.198 -0.342 ----- 0.837 -2.044 -0.610 RESID 38 (S): -0.683 -0.151 ----- -0.349 0.450 -0.430 RESID 39 (K): -0.817 -0.325 ----- 0.627 -1.476 -0.066 RESID 40 (V): 0.373 0.132 ----- -0.247 -0.030 -0.538 RESID 41 (P): ----- -0.200 ----- -0.264 1.347 ----- RESID 42 (Q): -0.869 -0.127 ----- -0.194 -0.570 0.388 RESID 43 (Q): -2.971 -0.360 ----- -0.255 -1.000 -0.087 RESID 44 (T): -1.522 -0.295 ----- -0.803 0.257 -0.050 RESID 45 (L): -2.645 -0.329 ----- 0.514 -0.286 -0.618 RESID 46 (R): -3.208 -0.940 ----- 1.438 -2.535 -0.691 RESID 47 (R): 0.809 ----- ----- ----- ----- -0.856 RESID 48 (G): ----- ----- ----- 0.449 ----- ----- RESID 49 (D): -2.840 -0.111 ----- -0.019 -0.839 -0.115 RESID 50 (V): -0.434 -0.586 ----- 0.839 -0.328 -0.084 RESID 51 (L): 2.079 -0.466 ----- 1.051 -1.291 0.186 RESID 52 (M): ----- -0.634 ----- 0.245 -2.208 ----- RESID 53 (Q): -0.082 -0.777 ----- 0.307 -2.141 -1.094 RESID 54 (G): 1.913 ----- ----- 0.654 ----- 0.073 RESID 55 (A): -0.951 -0.505 1.301 -0.032 -0.746 -0.049 RESID 56 (A): -2.424 -0.249 1.821 0.192 -1.014 -0.151 RESID 57 (S): -0.162 0.163 ----- -1.551 -0.320 -0.167 RESID 58 (P): ----- -0.267 0.788 -0.029 -0.110 ----- RESID 59 (E): -1.973 -0.471 1.710 0.706 -0.969 -0.021 RESID 60 (L): 2.750 -0.221 2.552 0.454 -1.654 -0.107 RESID 61 (T): -0.053 -0.257 0.788 -0.169 0.623 -0.109 RESID 62 (V): -3.073 -0.147 1.998 1.110 -0.503 -0.217 RESID 63 (S): -1.542 -0.205 1.277 0.644 -1.260 0.127 RESID 64 (G): -0.513 ----- ----- -0.546 ----- -0.210 RESID 65 (T): -1.764 -0.225 ----- -0.890 -0.802 0.304 RESID 66 (L): -1.700 -0.009 -0.258 -0.608 -1.476 -0.044 RESID 67 (L): -2.779 0.405 1.280 -0.439 1.189 -0.304 RESID 68 (V): -4.258 0.609 -0.226 -0.377 0.704 0.580 RESID 69 (E): -2.826 0.273 -1.346 -0.930 0.328 -0.625 RESID 70 (A): 1.609 0.066 -0.187 0.236 0.809 0.364 RESID 71 (D): -1.474 -0.144 -1.798 -0.854 -1.460 -0.333 RESID 72 (D): -1.267 0.490 0.359 0.466 -0.613 -0.087 RESID 73 (A): 0.509 -0.062 2.203 0.782 -0.425 -0.044 RESID 74 (S): 3.163 0.016 0.694 1.466 -0.744 0.867 RESID 75 (A): -0.074 0.073 0.104 -0.036 0.827 1.557 RESID 76 (K): 0.008 -0.175 0.684 0.782 0.542 0.616 RESID 77 (A): 0.796 0.089 0.963 0.490 -0.372 0.177 RESID 78 (L): 2.109 0.084 -0.312 0.832 0.668 0.393 RESID 79 (A): -0.269 -0.193 0.338 0.402 -1.163 -0.092 RESID 80 (T): 2.222 -0.207 0.611 0.744 0.140 0.317 RESID 81 (R): 0.639 -0.250 -0.564 0.763 0.326 0.257 RESID 82 (H): -1.603 0.236 -0.726 -0.389 1.128 -0.166 RESID 83 (G): 4.242 ----- 0.536 2.325 ----- 0.077 RESID 84 (L): 0.141 0.208 -1.422 -1.098 2.322 1.350 RESID 85 (N): -0.100 0.261 1.121 -0.043 0.340 0.541 RESID 86 (F): 0.171 -0.059 -1.196 1.190 0.122 0.247 RESID 87 (K): 0.606 0.258 -0.937 -0.548 0.287 -0.383 RESID 88 (Q): -3.797 0.168 11.829 -0.080 ----- -0.917 RESID 89 (S): -0.543 0.200 -0.518 -0.423 2.325 0.251 RESID 90 (S): -4.087 -0.061 ----- 0.869 0.574 -0.192 RESID 91 (G): 6.818 ----- 0.223 2.189 ----- 0.596 RESID 92 (G): -0.859 ----- ----- -0.508 ----- 0.777 RESID 93 (I): 3.143 -0.123 1.284 -1.495 -2.358 -0.025 RESID 94 (A): 1.554 -0.388 -2.854 -0.169 2.151 0.376 RESID 95 (L): -1.452 0.114 -1.012 0.008 2.482 0.479 RESID 96 (L): 0.454 -0.006 -2.051 -0.501 0.697 0.428 RESID 97 (E): 0.722 0.182 -0.150 0.152 2.404 0.611 RESID 98 (A): -1.339 0.463 -0.195 -1.037 1.792 0.227 RESID 99 (K): -0.757 ----- ----- ----- ----- 0.350 RESID 100 (P): ----- 0.195 ----- -0.350 1.400 ----- RESID 101 (G): -4.030 ----- 0.207 0.343 ----- 0.413 RESID 102 (T): -1.023 -0.239 ----- 1.028 -0.001 0.134 RESID 103 (D): 1.940 -0.060 -1.120 -0.042 1.330 0.256 RESID 104 (L): 9.027 -0.002 0.458 -0.751 0.868 0.977 RESID 105 (N): 0.217 -0.048 1.490 0.435 -0.065 -0.133 RESID 106 (A): 0.829 -0.109 1.589 0.597 -0.827 0.210 RESID 107 (I): -0.706 0.250 -1.201 -1.350 0.188 -0.851 RESID 108 (A): 1.335 -0.186 ----- 0.645 0.090 0.865 RESID 109 (T): 0.680 -0.109 0.315 1.475 0.115 0.490 RESID 110 (K): 3.426 -0.092 2.104 0.997 -0.316 -0.083 RESID 111 (L): 1.236 -0.362 0.468 0.704 -1.150 0.825 RESID 112 (K): 1.757 0.175 2.950 0.684 0.354 0.191 RESID 113 (S): 2.925 0.140 -0.791 0.591 -0.244 0.227 RESID 114 (E): 2.120 0.042 -0.184 -0.148 -1.204 -0.395 RESID 115 (G): -0.164 ----- 0.183 0.811 ----- 0.327 RESID 116 (V): 1.693 -0.078 0.221 0.512 -0.417 0.399 RESID 117 (N): 1.108 -0.185 -0.062 0.742 -1.091 0.540 RESID 118 (V): 3.351 0.273 -0.790 -0.480 -0.091 -0.327 RESID 119 (Q): 3.832 -0.017 -0.012 0.222 -0.584 0.452 RESID 120 (I): -1.928 0.071 -0.508 1.246 3.171 0.095 RESID 121 (E): 0.287 -0.189 0.783 1.448 -1.530 0.279 RESID 122 (L): 7.225 -0.175 0.748 0.969 -2.046 0.135 RESID 123 (S): 3.290 -0.204 0.223 0.354 -0.353 -0.173 RESID 124 (G): 3.560 ----- 0.079 0.453 ----- 0.403 RESID 125 (A): 1.334 -0.600 0.309 0.455 -0.059 -0.120 RESID 126 (E): 1.124 -0.169 1.277 1.401 -0.011 0.589 RESID 127 (Q): 1.774 -0.124 0.351 -0.053 -0.153 -0.104 RESID 128 (Q): 1.217 -0.108 ----- -0.338 -0.178 -0.237 RESID 129 (P): ----- -0.152 -1.952 1.057 -0.466 ----- DATA CS_STAT_INFO N RMS: 2.748 ppm Count: 117 Average Difference: 0.016 +/- 2.760 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 133 Average Difference: 0.080 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.818 ppm Count: 69 Average Difference: -0.356 +/- 1.796 ppm DATA CS_STAT_INFO CA RMS: 0.895 ppm Count: 120 Average Difference: -0.249 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 108 Average Difference: 0.035 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 118 Average Difference: -0.086 +/- 0.456 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 121.157 1.039 RESID 2 (E): HA 4.235 4.235 4.873 -0.638 RESID 2 (E): C 175.712 175.712 175.444 0.268 RESID 2 (E): CA 56.632 56.632 56.091 0.541 RESID 2 (E): CB 29.971 29.971 30.979 -1.008 RESID 2 (E): H 8.617 8.617 8.640 -0.023 RESID 3 (S): N 116.623 116.623 115.313 1.310 RESID 3 (S): HA 4.597 4.597 4.625 -0.028 RESID 3 (S): C 174.294 174.294 174.770 -0.476 RESID 3 (S): CA 58.386 58.386 57.505 0.881 RESID 3 (S): CB 64.039 64.039 64.086 -0.047 RESID 3 (S): H 8.305 8.305 8.351 -0.046 RESID 4 (V): N 121.759 121.759 120.840 0.919 RESID 4 (V): HA 4.309 4.309 4.170 0.139 RESID 4 (V): C 176.177 176.177 176.503 -0.326 RESID 4 (V): CA 61.709 61.709 62.002 -0.293 RESID 4 (V): CB 33.355 33.355 32.225 1.130 RESID 4 (V): H 8.303 8.303 8.510 -0.207 RESID 5 (T): N 118.335 118.335 114.534 3.801 RESID 5 (T): HA 4.592 4.592 3.860 0.732 RESID 5 (T): C 173.579 173.579 173.730 -0.151 RESID 5 (T): CA 62.022 62.022 63.261 -1.239 RESID 5 (T): CB 70.047 70.047 67.585 2.462 RESID 5 (T): H 8.319 8.319 8.257 0.062 RESID 6 (M): N 123.858 123.858 121.084 2.774 RESID 6 (M): CA 57.260 57.260 54.513 2.747 RESID 6 (M): CB 33.780 33.780 35.303 -1.523 RESID 6 (M): H 8.035 8.035 7.818 0.217 RESID 7 (D): HA 4.497 4.497 4.809 -0.312 RESID 7 (D): CA 55.150 55.150 54.293 0.857 RESID 7 (D): CB 41.264 41.264 42.389 -1.125 RESID 8 (G): N 114.130 114.130 108.425 5.705 RESID 8 (G): CA 45.613 45.613 44.694 0.919 RESID 8 (G): H 8.386 8.386 7.809 0.577 RESID 9 (K): N 120.803 120.803 121.957 -1.154 RESID 9 (K): HA 4.344 4.344 4.687 -0.343 RESID 9 (K): H 8.021 8.021 8.289 -0.268 RESID 10 (Q): N 120.522 120.522 123.581 -3.059 RESID 10 (Q): HA 4.467 4.467 4.560 -0.093 RESID 10 (Q): CA 55.281 55.281 55.220 0.061 RESID 10 (Q): CB 30.410 30.410 30.031 0.379 RESID 10 (Q): H 8.246 8.246 8.461 -0.215 RESID 11 (Y): N 121.213 121.213 122.334 -1.121 RESID 11 (Y): HA 4.299 4.299 4.864 -0.565 RESID 11 (Y): CA 56.949 56.949 57.838 -0.889 RESID 11 (Y): CB 43.274 43.274 40.077 3.197 RESID 11 (Y): H 8.873 8.873 8.639 0.234 RESID 12 (S): N 117.406 117.406 117.470 -0.064 RESID 12 (S): HA 4.715 4.715 4.621 0.094 RESID 12 (S): CA 57.374 57.374 56.960 0.414 RESID 12 (S): CB 63.946 63.946 65.077 -1.131 RESID 12 (S): H 9.047 9.047 7.434 1.613 RESID 13 (T): N 112.091 112.091 115.197 -3.106 RESID 13 (T): HA 4.929 4.929 4.444 0.485 RESID 13 (T): CA 60.716 60.716 62.370 -1.654 RESID 13 (T): CB 71.808 71.808 69.192 2.616 RESID 13 (T): H 8.235 8.235 8.117 0.118 RESID 14 (I): N 120.891 120.891 121.956 -1.065 RESID 14 (I): H 9.108 9.108 7.851 1.257 RESID 15 (E): N 127.598 127.598 127.215 0.383 RESID 15 (E): H 8.300 8.300 8.499 -0.199 RESID 16 (V): N 126.224 126.224 122.457 3.767 RESID 16 (V): HA 4.284 4.284 4.156 0.128 RESID 16 (V): CA 61.835 61.835 61.391 0.444 RESID 16 (V): CB 34.896 34.896 35.002 -0.106 RESID 16 (V): H 9.320 9.320 7.654 1.666 RESID 17 (N): N 123.394 123.394 121.468 1.926 RESID 17 (N): HA 5.164 5.164 4.606 0.558 RESID 17 (N): CA 53.549 53.549 53.535 0.014 RESID 17 (N): CB 37.215 37.215 37.031 0.184 RESID 17 (N): H 9.310 9.310 8.616 0.694 RESID 18 (G): H 9.024 9.024 8.417 0.607 RESID 19 (Q): N 119.994 119.994 119.711 0.283 RESID 19 (Q): H 7.990 7.990 7.782 0.208 RESID 20 (T): N 117.472 117.472 117.315 0.157 RESID 20 (T): HA 4.384 4.384 4.052 0.332 RESID 20 (T): CA 63.334 63.334 62.417 0.917 RESID 20 (T): CB 69.401 69.401 69.438 -0.037 RESID 20 (T): H 8.401 8.401 8.200 0.201 RESID 21 (Y): N 126.847 126.847 120.279 6.568 RESID 21 (Y): HA 4.162 4.162 4.921 -0.759 RESID 21 (Y): CA 57.487 57.487 57.569 -0.082 RESID 21 (Y): CB 43.330 43.330 39.566 3.764 RESID 21 (Y): H 9.367 9.367 8.096 1.271 RESID 22 (L): N 118.537 118.537 122.084 -3.547 RESID 22 (L): HA 4.192 4.192 4.700 -0.508 RESID 22 (L): CA 56.922 56.922 54.510 2.412 RESID 22 (L): CB 43.212 43.212 43.898 -0.686 RESID 22 (L): H 9.060 9.060 8.482 0.578 RESID 24 (P): HA 4.391 4.391 4.572 -0.181 RESID 24 (P): CA 63.334 63.334 62.585 0.749 RESID 24 (P): CB 32.140 32.140 32.503 -0.363 RESID 25 (D): N 121.554 121.554 120.414 1.140 RESID 25 (D): HA 4.592 4.592 4.779 -0.187 RESID 25 (D): CA 54.308 54.308 53.889 0.419 RESID 25 (D): CB 41.087 41.087 41.871 -0.784 RESID 25 (D): H 8.324 8.324 8.520 -0.196 RESID 26 (N): HA 4.739 4.739 4.681 0.058 RESID 26 (N): CA 52.656 52.656 53.084 -0.428 RESID 26 (N): CB 39.132 39.132 39.700 -0.568 RESID 27 (G): N 109.206 109.206 108.522 0.684 RESID 27 (G): CA 45.414 45.414 44.560 0.854 RESID 27 (G): H 8.494 8.494 8.431 0.063 RESID 28 (S): N 116.238 116.238 119.297 -3.059 RESID 28 (S): HA 4.384 4.384 4.533 -0.149 RESID 28 (S): CA 60.226 60.226 58.081 2.145 RESID 28 (S): CB 63.818 63.818 63.603 0.215 RESID 28 (S): H 8.372 8.372 8.480 -0.108 RESID 29 (K): N 121.905 121.905 124.857 -2.952 RESID 29 (K): HA 4.331 4.331 4.415 -0.084 RESID 29 (K): CA 56.353 56.353 56.647 -0.294 RESID 29 (K): CB 33.347 33.347 33.389 -0.042 RESID 29 (K): H 8.027 8.027 8.260 -0.233 RESID 30 (K): N 122.663 122.663 123.816 -1.153 RESID 30 (K): HA 4.294 4.294 4.469 -0.175 RESID 30 (K): CA 56.214 56.214 55.339 0.875 RESID 30 (K): CB 33.171 33.171 33.688 -0.516 RESID 30 (K): H 8.223 8.223 8.467 -0.244 RESID 31 (R): N 123.469 123.469 123.779 -0.310 RESID 31 (R): HA 4.355 4.355 4.518 -0.163 RESID 31 (R): CA 56.295 56.295 56.369 -0.074 RESID 31 (R): CB 31.854 31.854 30.450 1.405 RESID 31 (R): H 8.404 8.404 8.635 -0.231 RESID 32 (V): N 122.456 122.456 122.236 0.220 RESID 32 (V): HA 4.243 4.243 4.357 -0.114 RESID 32 (V): CA 62.316 62.316 62.404 -0.088 RESID 32 (V): CB 32.863 32.863 33.671 -0.808 RESID 32 (V): H 8.214 8.214 8.260 -0.046 RESID 33 (A): N 127.685 127.685 129.184 -1.499 RESID 33 (A): HA 4.302 4.302 5.282 -0.980 RESID 33 (A): CA 52.617 52.617 51.357 1.260 RESID 33 (A): CB 19.308 19.308 21.378 -2.070 RESID 33 (A): H 8.374 8.374 8.643 -0.269 RESID 34 (R): N 119.922 119.922 121.847 -1.925 RESID 34 (R): HA 4.323 4.323 4.730 -0.407 RESID 34 (R): CA 56.820 56.820 55.817 1.003 RESID 34 (R): CB 30.160 30.160 31.166 -1.006 RESID 34 (R): H 8.652 8.652 8.719 -0.067 RESID 35 (S): N 116.881 116.881 118.839 -1.958 RESID 35 (S): HA 4.543 4.543 4.466 0.077 RESID 35 (S): CA 58.440 58.440 58.096 0.344 RESID 35 (S): CB 64.094 64.094 63.685 0.409 RESID 35 (S): H 8.359 8.359 8.440 -0.081 RESID 36 (L): N 124.595 124.595 122.366 2.229 RESID 36 (L): HA 4.373 4.373 4.162 0.211 RESID 36 (L): CA 55.594 55.594 55.077 0.517 RESID 36 (L): CB 42.278 42.278 41.645 0.633 RESID 36 (L): H 8.546 8.546 7.919 0.627 RESID 37 (D): N 119.422 119.422 119.368 0.054 RESID 37 (D): HA 4.592 4.592 4.785 -0.193 RESID 37 (D): CA 54.308 54.308 54.451 -0.143 RESID 37 (D): CB 41.182 41.182 40.353 0.829 RESID 37 (D): H 8.186 8.186 8.167 0.019 RESID 38 (S): N 116.413 116.413 118.798 -2.385 RESID 38 (S): HA 4.450 4.450 4.759 -0.309 RESID 38 (S): CA 58.499 58.499 57.888 0.611 RESID 38 (S): CB 63.818 63.818 64.026 -0.208 RESID 38 (S): H 8.177 8.177 8.463 -0.286 RESID 39 (K): N 123.095 123.095 121.274 1.821 RESID 39 (K): HA 4.337 4.337 4.730 -0.393 RESID 39 (K): CA 56.679 56.679 55.781 0.898 RESID 39 (K): CB 32.232 32.232 33.307 -1.075 RESID 39 (K): H 8.379 8.379 8.569 -0.190 RESID 40 (V): N 122.475 122.475 116.405 6.070 RESID 40 (V): HA 4.388 4.388 4.476 -0.088 RESID 40 (V): CA 60.161 60.161 60.300 -0.140 RESID 40 (V): CB 32.615 32.615 31.347 1.268 RESID 40 (V): H 8.069 8.069 8.176 -0.107 RESID 41 (P): HA 4.421 4.421 4.493 -0.072 RESID 41 (P): CA 62.758 62.758 62.972 -0.214 RESID 41 (P): CB 32.307 32.307 32.533 -0.226 RESID 42 (Q): N 121.230 121.230 121.506 -0.276 RESID 42 (Q): HA 4.279 4.279 4.275 0.004 RESID 42 (Q): CA 56.028 56.028 56.331 -0.303 RESID 42 (Q): CB 29.719 29.719 28.977 0.742 RESID 42 (Q): H 8.482 8.482 8.353 0.129 RESID 43 (Q): N 121.831 121.831 123.027 -1.196 RESID 43 (Q): HA 4.389 4.389 4.317 0.072 RESID 43 (Q): CA 55.924 55.924 57.051 -1.127 RESID 43 (Q): CB 29.529 29.529 29.235 0.294 RESID 43 (Q): H 8.506 8.506 8.785 -0.279 RESID 44 (T): N 116.251 116.251 114.089 2.162 RESID 44 (T): HA 4.302 4.302 4.542 -0.240 RESID 44 (T): CA 61.922 61.922 61.334 0.588 RESID 44 (T): CB 69.811 69.811 70.654 -0.844 RESID 44 (T): H 8.231 8.231 7.730 0.501 RESID 45 (L): N 125.046 125.046 123.583 1.463 RESID 45 (L): HA 4.498 4.498 4.598 -0.100 RESID 45 (L): CA 55.107 55.107 54.063 1.044 RESID 45 (L): CB 42.812 42.812 43.137 -0.325 RESID 45 (L): H 8.257 8.257 8.323 -0.066 RESID 46 (R): N 120.522 120.522 120.546 -0.024 RESID 46 (R): HA 4.233 4.233 4.421 -0.188 RESID 46 (R): CA 56.464 56.464 56.793 -0.329 RESID 46 (R): CB 29.971 29.971 30.898 -0.927 RESID 46 (R): H 8.007 8.007 8.332 -0.325 RESID 47 (R): N 121.010 121.010 121.295 -0.285 RESID 47 (R): H 8.324 8.324 8.865 -0.541 RESID 48 (G): CA 45.340 45.340 44.265 1.075 RESID 49 (D): N 120.513 120.513 124.233 -3.720 RESID 49 (D): HA 4.619 4.619 4.630 -0.011 RESID 49 (D): CA 54.330 54.330 53.830 0.500 RESID 49 (D): CB 41.163 41.163 40.178 0.985 RESID 49 (D): H 8.225 8.225 8.428 -0.203 RESID 50 (V): N 119.718 119.718 122.388 -2.670 RESID 50 (V): HA 4.072 4.072 4.343 -0.271 RESID 50 (V): CA 62.402 62.402 62.071 0.331 RESID 50 (V): CB 32.794 32.794 32.524 0.270 RESID 50 (V): H 8.024 8.024 7.963 0.061 RESID 51 (L): N 125.249 125.249 126.180 -0.931 RESID 51 (L): HA 4.346 4.346 4.875 -0.529 RESID 51 (L): CA 55.370 55.370 54.161 1.209 RESID 51 (L): CB 42.379 42.379 43.742 -1.363 RESID 51 (L): H 8.305 8.305 8.119 0.186 RESID 52 (M): HA 4.458 4.458 4.864 -0.406 RESID 52 (M): CA 55.417 55.417 55.597 -0.180 RESID 52 (M): CB 32.264 32.264 35.205 -2.941 RESID 53 (Q): N 121.447 121.447 120.737 0.710 RESID 53 (Q): HA 4.307 4.307 4.536 -0.229 RESID 53 (Q): CA 56.214 56.214 55.535 0.679 RESID 53 (Q): CB 29.697 29.697 29.382 0.315 RESID 53 (Q): H 8.373 8.373 8.618 -0.245 RESID 54 (G): N 110.484 110.484 110.734 -0.250 RESID 54 (G): CA 45.250 45.250 44.871 0.379 RESID 54 (G): H 8.456 8.456 8.145 0.311 RESID 55 (A): N 123.673 123.673 125.647 -1.974 RESID 55 (A): HA 4.307 4.307 4.654 -0.347 RESID 55 (A): C 177.397 177.397 176.562 0.835 RESID 55 (A): CA 52.617 52.617 51.789 0.828 RESID 55 (A): CB 19.308 19.308 20.624 -1.316 RESID 55 (A): H 8.113 8.113 8.128 -0.015 RESID 56 (A): N 123.295 123.295 125.572 -2.277 RESID 56 (A): HA 4.303 4.303 4.636 -0.333 RESID 56 (A): C 177.446 177.446 177.270 0.176 RESID 56 (A): CA 52.433 52.433 51.638 0.795 RESID 56 (A): CB 19.308 19.308 20.119 -0.811 RESID 56 (A): H 8.297 8.297 8.164 0.133 RESID 57 (S): N 116.534 116.534 119.899 -3.365 RESID 57 (S): HA 4.737 4.737 4.692 0.045 RESID 57 (S): CA 56.332 56.332 57.393 -1.061 RESID 57 (S): CB 63.567 63.567 63.033 0.534 RESID 57 (S): H 8.258 8.258 8.459 -0.201 RESID 58 (P): HA 4.402 4.402 4.606 -0.204 RESID 58 (P): C 176.874 176.874 175.501 1.373 RESID 58 (P): CA 63.357 63.357 62.971 0.386 RESID 58 (P): CB 32.035 32.035 32.252 -0.217 RESID 59 (E): N 120.545 120.545 117.816 2.729 RESID 59 (E): HA 4.236 4.236 4.920 -0.684 RESID 59 (E): C 176.383 176.383 174.947 1.436 RESID 59 (E): CA 56.575 56.575 55.303 1.272 RESID 59 (E): CB 30.103 30.103 31.729 -1.626 RESID 59 (E): H 8.556 8.556 8.488 0.068 RESID 60 (L): N 122.946 122.946 118.518 4.428 RESID 60 (L): HA 4.444 4.444 4.706 -0.262 RESID 60 (L): C 177.201 177.201 174.813 2.388 RESID 60 (L): CA 55.120 55.120 54.250 0.870 RESID 60 (L): CB 42.288 42.288 43.520 -1.232 RESID 60 (L): H 8.205 8.205 8.250 -0.045 RESID 61 (T): N 115.168 115.168 115.409 -0.241 RESID 61 (T): HA 4.380 4.380 4.661 -0.281 RESID 61 (T): C 174.201 174.201 173.261 0.940 RESID 61 (T): CA 61.792 61.792 61.806 -0.014 RESID 61 (T): CB 69.770 69.770 69.573 0.197 RESID 61 (T): H 8.149 8.149 8.317 -0.168 RESID 62 (V): N 121.650 121.650 124.508 -2.858 RESID 62 (V): HA 4.319 4.319 4.412 -0.093 RESID 62 (V): C 175.921 175.921 173.652 2.269 RESID 62 (V): CA 61.709 61.709 60.694 1.016 RESID 62 (V): CB 33.355 33.355 34.203 -0.848 RESID 62 (V): H 8.091 8.091 8.083 0.008 RESID 63 (S): N 120.076 120.076 120.635 -0.559 RESID 63 (S): HA 4.542 4.542 4.687 -0.145 RESID 63 (S): C 174.254 174.254 172.827 1.427 RESID 63 (S): CA 58.375 58.375 58.157 0.217 RESID 63 (S): CB 64.196 64.196 64.473 -0.277 RESID 63 (S): H 8.524 8.524 8.348 0.176 RESID 64 (G): N 109.912 109.912 112.745 -2.833 RESID 64 (G): CA 45.384 45.384 45.755 -0.371 RESID 64 (G): H 8.255 8.255 8.571 -0.316 RESID 65 (T): N 114.200 114.200 115.745 -1.545 RESID 65 (T): HA 4.929 4.929 5.161 -0.232 RESID 65 (T): CA 60.826 60.826 61.505 -0.679 RESID 65 (T): CB 71.805 71.805 72.410 -0.605 RESID 65 (T): H 8.468 8.468 8.086 0.382 RESID 66 (L): N 122.673 122.673 122.880 -0.207 RESID 66 (L): HA 4.921 4.921 4.788 0.133 RESID 66 (L): C 174.364 174.364 174.574 -0.210 RESID 66 (L): CA 53.410 53.410 54.474 -1.064 RESID 66 (L): CB 44.450 44.450 45.637 -1.187 RESID 66 (L): H 9.054 9.054 8.928 0.126 RESID 67 (L): N 124.219 124.219 126.714 -2.495 RESID 67 (L): HA 5.208 5.208 4.759 0.449 RESID 67 (L): C 177.107 177.107 175.566 1.541 RESID 67 (L): CA 53.773 53.773 54.394 -0.621 RESID 67 (L): CB 42.206 42.206 41.387 0.819 RESID 67 (L): H 8.927 8.927 9.015 -0.088 RESID 68 (V): N 121.113 121.113 124.887 -3.774 RESID 68 (V): HA 4.856 4.856 4.353 0.503 RESID 68 (V): C 174.079 174.079 174.224 -0.145 RESID 68 (V): CA 59.858 59.858 59.470 0.388 RESID 68 (V): CB 35.015 35.015 35.294 -0.279 RESID 68 (V): H 9.345 9.345 8.798 0.547 RESID 69 (E): N 127.682 127.682 130.989 -3.307 RESID 69 (E): HA 4.899 4.899 4.482 0.417 RESID 69 (E): C 173.485 173.485 174.885 -1.400 RESID 69 (E): CA 55.347 55.347 56.009 -0.662 RESID 69 (E): CB 28.971 28.971 28.105 0.866 RESID 69 (E): H 8.110 8.110 8.372 -0.262 RESID 70 (A): N 130.042 130.042 127.550 2.492 RESID 70 (A): HA 4.564 4.564 4.473 0.091 RESID 70 (A): C 174.853 174.853 174.974 -0.121 RESID 70 (A): CA 51.704 51.704 51.428 0.276 RESID 70 (A): CB 21.431 21.431 21.042 0.389 RESID 70 (A): H 7.991 7.991 7.740 0.251 RESID 71 (D): N 117.021 117.021 118.402 -1.381 RESID 71 (D): HA 4.580 4.580 4.656 -0.076 RESID 71 (D): C 175.160 175.160 176.820 -1.660 RESID 71 (D): CA 53.043 53.043 54.004 -0.961 RESID 71 (D): CB 40.922 40.922 42.408 -1.486 RESID 71 (D): H 8.025 8.025 8.330 -0.305 RESID 72 (D): N 119.867 119.867 121.170 -1.303 RESID 72 (D): HA 4.123 4.123 3.794 0.329 RESID 72 (D): C 177.598 177.598 177.227 0.371 RESID 72 (D): CA 58.457 58.457 57.485 0.972 RESID 72 (D): CB 39.989 39.989 40.501 -0.512 RESID 72 (D): H 8.644 8.644 8.648 -0.004 RESID 73 (A): N 120.735 120.735 121.391 -0.656 RESID 73 (A): HA 3.952 3.952 4.044 -0.092 RESID 73 (A): C 181.711 181.711 179.858 1.853 RESID 73 (A): CA 55.357 55.357 54.808 0.549 RESID 73 (A): CB 17.821 17.821 18.223 -0.402 RESID 73 (A): H 8.212 8.212 8.321 -0.109 RESID 74 (S): N 116.971 116.971 113.455 3.516 RESID 74 (S): HA 4.207 4.207 4.226 -0.019 RESID 74 (S): C 176.918 176.918 176.290 0.628 RESID 74 (S): CA 61.632 61.632 60.275 1.357 RESID 74 (S): CB 62.233 62.233 62.976 -0.743 RESID 74 (S): H 8.376 8.376 7.475 0.901 RESID 75 (A): N 124.844 124.844 124.847 -0.003 RESID 75 (A): HA 3.822 3.822 3.738 0.084 RESID 75 (A): C 179.160 179.160 179.022 0.138 RESID 75 (A): CA 55.301 55.301 55.280 0.021 RESID 75 (A): CB 18.512 18.512 17.608 0.904 RESID 75 (A): H 9.121 9.121 7.706 1.415 RESID 76 (K): N 117.821 117.821 117.911 -0.090 RESID 76 (K): HA 3.805 3.805 4.019 -0.214 RESID 76 (K): C 179.175 179.175 178.620 0.555 RESID 76 (K): CA 60.138 60.138 59.290 0.848 RESID 76 (K): CB 32.362 32.362 31.842 0.520 RESID 76 (K): H 8.306 8.306 7.850 0.456 RESID 77 (A): N 122.703 122.703 121.053 1.650 RESID 77 (A): HA 4.190 4.190 4.152 0.038 RESID 77 (A): C 180.868 180.868 179.616 1.252 RESID 77 (A): CA 55.152 55.152 54.603 0.549 RESID 77 (A): CB 17.832 17.832 18.282 -0.450 RESID 77 (A): H 7.584 7.584 7.573 0.011 RESID 78 (L): N 120.574 120.574 118.733 1.841 RESID 78 (L): HA 4.036 4.036 4.108 -0.072 RESID 78 (L): C 178.870 178.870 179.013 -0.143 RESID 78 (L): CA 57.888 57.888 56.861 1.026 RESID 78 (L): CB 42.479 42.479 42.017 0.462 RESID 78 (L): H 8.338 8.338 7.799 0.539 RESID 79 (A): N 121.156 121.156 121.211 -0.055 RESID 79 (A): HA 3.895 3.895 4.098 -0.203 RESID 79 (A): C 179.393 179.393 179.064 0.329 RESID 79 (A): CA 55.760 55.760 55.209 0.551 RESID 79 (A): CB 17.256 17.256 18.424 -1.168 RESID 79 (A): H 8.491 8.491 8.506 -0.015 RESID 80 (T): N 114.097 114.097 112.177 1.920 RESID 80 (T): HA 4.048 4.048 4.281 -0.233 RESID 80 (T): C 177.034 177.034 176.359 0.675 RESID 80 (T): CA 66.139 66.139 65.253 0.886 RESID 80 (T): CB 69.243 69.243 68.904 0.339 RESID 80 (T): H 8.111 8.111 7.724 0.387 RESID 81 (R): N 121.321 121.321 120.407 0.914 RESID 81 (R): HA 3.943 3.943 4.158 -0.215 RESID 81 (R): C 177.546 177.546 178.109 -0.563 RESID 81 (R): CA 59.040 59.040 58.443 0.597 RESID 81 (R): CB 30.723 30.723 30.320 0.403 RESID 81 (R): H 7.893 7.893 7.564 0.329 RESID 82 (H): N 113.320 113.320 115.051 -1.731 RESID 82 (H): HA 4.709 4.709 4.497 0.212 RESID 82 (H): C 174.918 174.918 175.919 -1.001 RESID 82 (H): CA 56.162 56.162 56.544 -0.382 RESID 82 (H): CB 31.508 31.508 30.330 1.178 RESID 82 (H): H 7.684 7.684 7.905 -0.221 RESID 83 (G): N 109.763 109.763 106.300 3.463 RESID 83 (G): C 174.866 174.866 174.083 0.783 RESID 83 (G): CA 47.277 47.277 44.909 2.368 RESID 83 (G): H 7.707 7.707 7.741 -0.034 RESID 84 (L): N 119.225 119.225 119.288 -0.063 RESID 84 (L): HA 4.834 4.834 4.483 0.351 RESID 84 (L): C 174.880 174.880 176.405 -1.525 RESID 84 (L): CA 52.869 52.869 54.103 -1.234 RESID 84 (L): CB 45.083 45.083 42.778 2.305 RESID 84 (L): H 8.672 8.672 7.315 1.357 RESID 85 (N): N 117.042 117.042 117.533 -0.491 RESID 85 (N): HA 5.168 5.168 4.898 0.270 RESID 85 (N): C 175.212 175.212 173.999 1.213 RESID 85 (N): CA 51.858 51.858 52.292 -0.434 RESID 85 (N): CB 40.882 40.882 40.949 -0.067 RESID 85 (N): H 8.955 8.955 8.367 0.588 RESID 86 (F): N 126.957 126.957 127.195 -0.238 RESID 86 (F): HA 4.441 4.441 4.551 -0.110 RESID 86 (F): C 173.744 173.744 174.903 -1.159 RESID 86 (F): CA 58.606 58.606 57.679 0.927 RESID 86 (F): CB 39.064 39.064 39.015 0.049 RESID 86 (F): H 9.221 9.221 8.940 0.281 RESID 87 (K): N 129.305 129.305 126.981 2.324 RESID 87 (K): HA 4.351 4.351 4.232 0.119 RESID 87 (K): C 175.203 175.203 176.276 -1.073 RESID 87 (K): CA 56.697 56.697 56.150 0.547 RESID 87 (K): CB 33.574 33.574 33.311 0.263 RESID 87 (K): H 8.397 8.397 8.874 -0.477 RESID 88 (Q): N 110.785 110.785 116.539 -5.754 RESID 88 (Q): HA 4.391 4.391 4.491 -0.100 RESID 88 (Q): C 185.308 185.308 173.773 11.535 RESID 88 (Q): CA 54.753 54.753 54.987 -0.235 RESID 88 (Q): H 6.855 6.855 8.027 -1.172 RESID 89 (S): N 113.927 113.927 114.355 -0.428 RESID 89 (S): HA 5.298 5.298 5.338 -0.040 RESID 89 (S): C 173.757 173.757 174.220 -0.463 RESID 89 (S): CA 56.776 56.776 56.819 -0.043 RESID 89 (S): CB 67.417 67.417 66.459 0.958 RESID 89 (S): H 8.718 8.718 8.516 0.202 RESID 90 (S): N 114.246 114.246 118.705 -4.459 RESID 90 (S): HA 4.597 4.597 4.552 0.045 RESID 90 (S): CA 58.356 58.356 58.605 -0.249 RESID 90 (S): CB 63.952 63.952 62.633 1.319 RESID 90 (S): H 8.479 8.479 8.891 -0.412 RESID 91 (G): N 116.101 116.101 109.477 6.624 RESID 91 (G): C 174.853 174.853 175.029 -0.176 RESID 91 (G): CA 47.155 47.155 45.058 2.097 RESID 91 (G): H 8.490 8.490 7.896 0.594 RESID 92 (G): N 107.199 107.199 107.974 -0.775 RESID 92 (G): CA 44.666 44.666 44.994 -0.328 RESID 92 (G): H 8.914 8.914 8.239 0.675 RESID 93 (I): N 118.958 118.958 115.019 3.939 RESID 93 (I): HA 4.738 4.738 4.845 -0.107 RESID 93 (I): C 175.050 175.050 173.430 1.620 RESID 93 (I): CA 58.535 58.535 59.663 -1.129 RESID 93 (I): CB 38.109 38.109 40.920 -2.811 RESID 93 (I): H 7.540 7.540 7.533 0.007 RESID 94 (A): N 131.032 131.032 129.009 2.023 RESID 94 (A): HA 4.728 4.728 4.936 -0.208 RESID 94 (A): C 174.512 174.512 177.535 -3.023 RESID 94 (A): CA 50.438 50.438 50.757 -0.319 RESID 94 (A): CB 21.812 21.812 19.309 2.503 RESID 94 (A): H 9.561 9.561 9.086 0.475 RESID 95 (L): N 123.066 123.066 124.761 -1.695 RESID 95 (L): HA 4.963 4.963 4.774 0.189 RESID 95 (L): C 174.922 174.922 175.917 -0.995 RESID 95 (L): CA 54.515 54.515 54.263 0.252 RESID 95 (L): CB 43.205 43.205 40.409 2.796 RESID 95 (L): H 8.641 8.641 8.539 0.102 RESID 96 (L): N 124.843 124.843 124.565 0.278 RESID 96 (L): HA 5.171 5.171 4.921 0.250 RESID 96 (L): C 175.059 175.059 177.009 -1.950 RESID 96 (L): CA 52.639 52.639 53.772 -1.133 RESID 96 (L): CB 44.269 44.269 42.819 1.450 RESID 96 (L): H 9.235 9.235 8.470 0.765 RESID 97 (E): N 121.306 121.306 120.724 0.582 RESID 97 (E): HA 4.859 4.859 4.801 0.058 RESID 97 (E): C 175.343 175.343 175.469 -0.126 RESID 97 (E): CA 55.091 55.091 54.935 0.156 RESID 97 (E): CB 33.415 33.415 31.095 2.320 RESID 97 (E): H 9.113 9.113 8.616 0.497 RESID 98 (A): N 126.658 126.658 128.463 -1.805 RESID 98 (A): HA 4.774 4.774 4.340 0.434 RESID 98 (A): C 176.880 176.880 177.163 -0.283 RESID 98 (A): CA 50.595 50.595 51.649 -1.054 RESID 98 (A): CB 21.383 21.383 19.730 1.653 RESID 98 (A): H 8.731 8.731 8.665 0.066 RESID 99 (K): N 121.674 121.674 122.238 -0.564 RESID 99 (K): H 8.636 8.636 8.211 0.425 RESID 100 (P): HA 4.462 4.462 4.258 0.204 RESID 100 (P): CA 63.488 63.488 63.839 -0.351 RESID 100 (P): CB 32.186 32.186 30.910 1.276 RESID 101 (G): N 110.695 110.695 114.423 -3.728 RESID 101 (G): C 174.676 174.676 174.470 0.206 RESID 101 (G): CA 45.183 45.183 44.879 0.304 RESID 101 (G): H 8.709 8.709 8.321 0.388 RESID 102 (T): N 116.771 116.771 118.513 -1.742 RESID 102 (T): HA 4.134 4.134 4.373 -0.239 RESID 102 (T): CA 62.998 62.998 63.157 -0.159 RESID 102 (T): CB 69.736 69.736 69.686 0.050 RESID 102 (T): H 7.652 7.652 7.611 0.041 RESID 103 (D): N 125.950 125.950 127.151 -1.201 RESID 103 (D): HA 4.704 4.704 4.835 -0.131 RESID 103 (D): C 175.907 175.907 177.123 -1.216 RESID 103 (D): CA 52.747 52.747 53.755 -1.008 RESID 103 (D): CB 39.987 39.987 39.280 0.707 RESID 103 (D): H 8.849 8.849 8.702 0.147 RESID 104 (L): N 127.195 127.195 120.093 7.102 RESID 104 (L): HA 3.871 3.871 3.891 -0.020 RESID 104 (L): C 178.528 178.528 177.938 0.590 RESID 104 (L): CA 57.428 57.428 58.111 -0.683 RESID 104 (L): CB 42.182 42.182 41.461 0.721 RESID 104 (L): H 8.464 8.464 7.490 0.974 RESID 105 (N): N 116.748 116.748 117.500 -0.752 RESID 105 (N): HA 4.337 4.337 4.321 0.016 RESID 105 (N): C 177.999 177.999 177.001 0.998 RESID 105 (N): CA 56.542 56.542 55.985 0.557 RESID 105 (N): CB 38.225 38.225 37.531 0.694 RESID 105 (N): H 8.225 8.225 8.364 -0.139 RESID 106 (A): N 123.704 123.704 121.648 2.056 RESID 106 (A): HA 4.086 4.086 4.132 -0.046 RESID 106 (A): C 181.021 181.021 179.396 1.625 RESID 106 (A): CA 54.884 54.884 54.321 0.563 RESID 106 (A): CB 17.983 17.983 18.487 -0.504 RESID 106 (A): H 7.810 7.810 7.487 0.323 RESID 107 (I): N 118.676 118.676 119.303 -0.627 RESID 107 (I): HA 3.654 3.654 3.470 0.184 RESID 107 (I): C 177.324 177.324 178.328 -1.004 RESID 107 (I): CA 63.835 63.835 64.854 -1.019 RESID 107 (I): CB 37.607 37.607 37.448 0.159 RESID 107 (I): H 7.582 7.582 7.377 0.205 RESID 108 (A): N 122.550 122.550 121.915 0.635 RESID 108 (A): HA 3.801 3.801 4.017 -0.216 RESID 108 (A): CA 56.078 56.078 55.630 0.448 RESID 108 (A): CB 17.937 17.937 17.960 -0.023 RESID 108 (A): H 8.551 8.551 7.735 0.816 RESID 109 (T): N 113.975 113.975 112.686 1.289 RESID 109 (T): HA 3.806 3.806 4.042 -0.236 RESID 109 (T): C 176.632 176.632 176.291 0.341 RESID 109 (T): CA 67.362 67.362 66.651 0.711 RESID 109 (T): CB 68.554 68.554 68.495 0.060 RESID 109 (T): H 8.197 8.197 7.391 0.806 RESID 110 (K): N 123.603 123.603 120.913 2.690 RESID 110 (K): HA 4.077 4.077 4.203 -0.126 RESID 110 (K): C 179.640 179.640 177.689 1.951 RESID 110 (K): CA 59.365 59.365 58.422 0.943 RESID 110 (K): CB 32.071 32.071 32.498 -0.427 RESID 110 (K): H 7.656 7.656 7.725 -0.069 RESID 111 (L): N 120.492 120.492 119.428 1.064 RESID 111 (L): HA 3.857 3.857 4.197 -0.340 RESID 111 (L): C 179.289 179.289 178.910 0.379 RESID 111 (L): CA 58.115 58.115 57.785 0.330 RESID 111 (L): CB 41.115 41.115 41.993 -0.878 RESID 111 (L): H 8.441 8.441 7.489 0.952 RESID 112 (K): N 120.305 120.305 118.851 1.454 RESID 112 (K): HA 4.441 4.441 4.204 0.237 RESID 112 (K): C 181.574 181.574 178.943 2.631 RESID 112 (K): CA 59.611 59.611 58.981 0.630 RESID 112 (K): CB 32.293 32.293 32.010 0.283 RESID 112 (K): H 8.452 8.452 7.940 0.512 RESID 113 (S): N 116.992 116.992 114.480 2.512 RESID 113 (S): HA 4.389 4.389 4.254 0.135 RESID 113 (S): C 175.200 175.200 175.857 -0.657 RESID 113 (S): CA 61.260 61.260 60.694 0.566 RESID 113 (S): CB 62.863 62.863 63.068 -0.205 RESID 113 (S): H 7.995 7.995 7.900 0.095 RESID 114 (E): N 120.677 120.677 118.509 2.168 RESID 114 (E): HA 4.431 4.431 4.394 0.037 RESID 114 (E): C 176.506 176.506 177.005 -0.499 RESID 114 (E): CA 56.312 56.312 56.673 -0.361 RESID 114 (E): CB 29.397 29.397 30.803 -1.406 RESID 114 (E): H 7.577 7.577 7.956 -0.379 RESID 115 (G): N 107.383 107.383 107.980 -0.597 RESID 115 (G): C 174.019 174.019 173.554 0.465 RESID 115 (G): CA 45.498 45.498 44.713 0.785 RESID 115 (G): H 7.947 7.947 7.715 0.232 RESID 116 (V): N 121.389 121.389 120.907 0.482 RESID 116 (V): HA 4.132 4.132 4.175 -0.043 RESID 116 (V): C 175.092 175.092 174.754 0.338 RESID 116 (V): CA 61.077 61.077 61.244 -0.167 RESID 116 (V): CB 33.043 33.043 32.280 0.763 RESID 116 (V): H 7.704 7.704 7.460 0.244 RESID 117 (N): N 125.670 125.670 126.931 -1.261 RESID 117 (N): HA 4.794 4.794 4.766 0.028 RESID 117 (N): C 173.847 173.847 174.255 -0.408 RESID 117 (N): CA 53.204 53.204 53.465 -0.261 RESID 117 (N): CB 38.001 38.001 38.663 -0.662 RESID 117 (N): H 9.161 9.161 8.708 0.453 RESID 118 (V): N 121.648 121.648 118.740 2.908 RESID 118 (V): HA 5.273 5.273 5.088 0.185 RESID 118 (V): C 173.553 173.553 174.176 -0.623 RESID 118 (V): CA 58.505 58.505 59.166 -0.661 RESID 118 (V): CB 35.089 35.089 35.378 -0.289 RESID 118 (V): H 7.811 7.811 7.780 0.031 RESID 119 (Q): N 124.298 124.298 120.357 3.941 RESID 119 (Q): HA 4.653 4.653 4.681 -0.028 RESID 119 (Q): C 174.263 174.263 174.105 0.158 RESID 119 (Q): CA 54.243 54.243 54.191 0.052 RESID 119 (Q): CB 32.526 32.526 32.392 0.134 RESID 119 (Q): H 8.746 8.746 8.288 0.458 RESID 120 (I): N 122.997 122.997 127.287 -4.290 RESID 120 (I): HA 4.448 4.448 4.212 0.236 RESID 120 (I): C 175.616 175.616 175.562 0.054 RESID 120 (I): CA 60.957 60.957 60.177 0.780 RESID 120 (I): CB 39.930 39.930 35.912 4.018 RESID 120 (I): H 8.670 8.670 8.556 0.114 RESID 121 (E): N 128.460 128.460 127.882 0.578 RESID 121 (E): HA 4.495 4.495 4.482 0.013 RESID 121 (E): C 175.490 175.490 174.406 1.084 RESID 121 (E): CA 55.649 55.649 54.770 0.879 RESID 121 (E): CB 31.190 31.190 31.949 -0.759 RESID 121 (E): H 8.641 8.641 8.109 0.532 RESID 122 (L): N 126.756 126.756 122.206 4.550 RESID 122 (L): HA 4.579 4.579 4.631 -0.052 RESID 122 (L): C 177.291 177.291 176.596 0.695 RESID 122 (L): CA 54.512 54.512 53.529 0.983 RESID 122 (L): CB 42.422 42.422 44.715 -2.293 RESID 122 (L): H 8.642 8.642 8.385 0.257 RESID 123 (S): N 117.273 117.273 115.266 2.007 RESID 123 (S): HA 4.430 4.430 4.671 -0.241 RESID 123 (S): C 175.066 175.066 174.791 0.275 RESID 123 (S): CA 58.499 58.499 57.573 0.926 RESID 123 (S): CB 63.946 63.946 63.352 0.594 RESID 123 (S): H 8.496 8.496 8.565 -0.069 RESID 124 (G): N 111.280 111.280 108.484 2.796 RESID 124 (G): C 174.099 174.099 174.031 0.068 RESID 124 (G): CA 45.379 45.379 46.055 -0.676 RESID 124 (G): H 8.566 8.566 7.932 0.634 RESID 125 (A): N 123.586 123.586 123.650 -0.064 RESID 125 (A): HA 4.307 4.307 4.180 0.127 RESID 125 (A): C 177.915 177.915 177.884 0.031 RESID 125 (A): CA 52.617 52.617 53.688 -1.071 RESID 125 (A): CB 19.308 19.308 18.741 0.568 RESID 125 (A): H 8.158 8.158 8.418 -0.260 RESID 126 (E): N 120.076 120.076 118.522 1.554 RESID 126 (E): HA 4.351 4.351 4.395 -0.044 RESID 126 (E): C 176.544 176.544 175.866 0.678 RESID 126 (E): CA 56.883 56.883 55.174 1.709 RESID 126 (E): CB 30.610 30.610 30.302 0.308 RESID 126 (E): H 8.524 8.524 8.013 0.511 RESID 127 (Q): N 121.453 121.453 119.770 1.683 RESID 127 (Q): HA 4.307 4.307 4.312 -0.005 RESID 127 (Q): C 175.691 175.691 175.856 -0.165 RESID 127 (Q): CA 55.580 55.580 55.809 -0.230 RESID 127 (Q): CB 29.703 29.703 29.543 0.160 RESID 127 (Q): H 8.356 8.356 8.367 -0.011 RESID 128 (Q): N 122.570 122.570 118.817 3.753 RESID 128 (Q): HA 4.585 4.585 4.681 -0.096 RESID 128 (Q): CA 53.744 53.744 53.968 -0.224 RESID 128 (Q): CB 28.864 28.864 30.129 -1.265 RESID 128 (Q): H 8.348 8.348 8.480 -0.132 RESID 129 (P): HA 4.401 4.401 4.519 -0.118 RESID 129 (P): C 175.988 175.988 177.036 -1.048 RESID 129 (P): CA 63.449 63.449 62.617 0.832 RESID 129 (P): CB 31.957 31.957 32.186 -0.229 N HA C CA CB H RESID 3 (S): 1.310 -0.028 -0.476 0.881 -0.047 -0.046 RESID 4 (V): 0.919 0.139 -0.326 -0.293 1.130 -0.207 RESID 5 (T): 3.801 0.732 -0.151 -1.239 2.462 0.062 RESID 6 (M): 2.774 ----- ----- 2.747 -1.523 0.217 RESID 7 (D): ----- -0.312 ----- 0.857 -1.125 ----- RESID 8 (G): 5.705 ----- ----- 0.919 ----- 0.577 RESID 9 (K): -1.154 -0.343 ----- ----- ----- -0.268 RESID 10 (Q): -3.059 -0.093 ----- 0.061 0.379 -0.215 RESID 11 (Y): -1.121 -0.565 ----- -0.889 3.197 0.234 RESID 12 (S): -0.064 0.094 ----- 0.414 -1.131 1.613 RESID 13 (T): -3.106 0.485 ----- -1.654 2.616 0.118 RESID 14 (I): -1.065 ----- ----- ----- ----- 1.257 RESID 15 (E): 0.383 ----- ----- ----- ----- -0.199 RESID 16 (V): 3.767 0.128 ----- 0.444 -0.106 1.666 RESID 17 (N): 1.926 0.558 ----- 0.014 0.184 0.694 RESID 18 (G): ----- ----- ----- ----- ----- 0.607 RESID 19 (Q): 0.283 ----- ----- ----- ----- 0.208 RESID 20 (T): 0.157 0.332 ----- 0.917 -0.037 0.201 RESID 21 (Y): 6.568 -0.759 ----- -0.082 3.764 1.271 RESID 22 (L): -3.547 -0.508 ----- 2.412 -0.686 0.578 RESID 24 (P): ----- -0.181 ----- 0.749 -0.363 ----- RESID 25 (D): 1.140 -0.187 ----- 0.419 -0.784 -0.196 RESID 26 (N): ----- 0.058 ----- -0.428 -0.568 ----- RESID 27 (G): 0.684 ----- ----- 0.854 ----- 0.063 RESID 28 (S): -3.059 -0.149 ----- 2.145 0.215 -0.108 RESID 29 (K): -2.952 -0.084 ----- -0.294 -0.042 -0.233 RESID 30 (K): -1.153 -0.175 ----- 0.875 -0.516 -0.244 RESID 31 (R): -0.310 -0.163 ----- -0.074 1.405 -0.231 RESID 32 (V): 0.220 -0.114 ----- -0.088 -0.808 -0.046 RESID 33 (A): -1.499 -0.980 ----- 1.260 -2.070 -0.269 RESID 34 (R): -1.925 -0.407 ----- 1.003 -1.006 -0.067 RESID 35 (S): -1.958 0.077 ----- 0.344 0.409 -0.081 RESID 36 (L): 2.229 0.211 ----- 0.517 0.633 0.627 RESID 37 (D): 0.054 -0.193 ----- -0.143 0.829 0.019 RESID 38 (S): -2.385 -0.309 ----- 0.611 -0.208 -0.286 RESID 39 (K): 1.821 -0.393 ----- 0.898 -1.075 -0.190 RESID 40 (V): 6.070 -0.088 ----- -0.140 1.268 -0.107 RESID 41 (P): ----- -0.072 ----- -0.214 -0.226 ----- RESID 42 (Q): -0.276 0.004 ----- -0.303 0.742 0.129 RESID 43 (Q): -1.196 0.072 ----- -1.127 0.294 -0.279 RESID 44 (T): 2.162 -0.240 ----- 0.588 -0.844 0.501 RESID 45 (L): 1.463 -0.100 ----- 1.044 -0.325 -0.066 RESID 46 (R): -0.024 -0.188 ----- -0.329 -0.927 -0.325 RESID 47 (R): -0.285 ----- ----- ----- ----- -0.541 RESID 48 (G): ----- ----- ----- 1.075 ----- ----- RESID 49 (D): -3.720 -0.011 ----- 0.500 0.985 -0.203 RESID 50 (V): -2.670 -0.271 ----- 0.331 0.270 0.061 RESID 51 (L): -0.931 -0.529 ----- 1.209 -1.363 0.186 RESID 52 (M): ----- -0.406 ----- -0.180 -2.941 ----- RESID 53 (Q): 0.710 -0.229 ----- 0.679 0.315 -0.245 RESID 54 (G): -0.250 ----- ----- 0.379 ----- 0.311 RESID 55 (A): -1.974 -0.347 0.835 0.828 -1.316 -0.015 RESID 56 (A): -2.277 -0.333 0.176 0.795 -0.811 0.133 RESID 57 (S): -3.365 0.045 ----- -1.061 0.534 -0.201 RESID 58 (P): ----- -0.204 1.373 0.386 -0.217 ----- RESID 59 (E): 2.729 -0.684 1.436 1.272 -1.626 0.068 RESID 60 (L): 4.428 -0.262 2.388 0.870 -1.232 -0.045 RESID 61 (T): -0.241 -0.281 0.940 -0.014 0.197 -0.168 RESID 62 (V): -2.858 -0.093 2.269 1.016 -0.848 0.008 RESID 63 (S): -0.559 -0.145 1.427 0.217 -0.277 0.176 RESID 64 (G): -2.833 ----- ----- -0.371 ----- -0.316 RESID 65 (T): -1.545 -0.232 ----- -0.679 -0.605 0.382 RESID 66 (L): -0.207 0.133 -0.210 -1.064 -1.187 0.126 RESID 67 (L): -2.495 0.449 1.541 -0.621 0.819 -0.088 RESID 68 (V): -3.774 0.503 -0.145 0.388 -0.279 0.547 RESID 69 (E): -3.307 0.417 -1.400 -0.662 0.866 -0.262 RESID 70 (A): 2.492 0.091 -0.121 0.276 0.389 0.251 RESID 71 (D): -1.381 -0.076 -1.660 -0.961 -1.486 -0.305 RESID 72 (D): -1.303 0.329 0.371 0.972 -0.512 -0.004 RESID 73 (A): -0.656 -0.092 1.853 0.549 -0.402 -0.109 RESID 74 (S): 3.516 -0.019 0.628 1.357 -0.743 0.901 RESID 75 (A): -0.003 0.084 0.138 0.021 0.904 1.415 RESID 76 (K): -0.090 -0.214 0.555 0.848 0.520 0.456 RESID 77 (A): 1.650 0.038 1.252 0.549 -0.450 0.011 RESID 78 (L): 1.841 -0.072 -0.143 1.026 0.462 0.539 RESID 79 (A): -0.055 -0.203 0.329 0.551 -1.168 -0.015 RESID 80 (T): 1.920 -0.233 0.675 0.886 0.339 0.387 RESID 81 (R): 0.914 -0.215 -0.563 0.597 0.403 0.329 RESID 82 (H): -1.731 0.212 -1.001 -0.382 1.178 -0.221 RESID 83 (G): 3.463 ----- 0.783 2.368 ----- -0.034 RESID 84 (L): -0.063 0.351 -1.525 -1.234 2.305 1.357 RESID 85 (N): -0.491 0.270 1.213 -0.434 -0.067 0.588 RESID 86 (F): -0.238 -0.110 -1.159 0.927 0.049 0.281 RESID 87 (K): 2.324 0.119 -1.073 0.547 0.263 -0.477 RESID 88 (Q): -5.754 -0.100 11.535 -0.235 ----- -1.172 RESID 89 (S): -0.428 -0.040 -0.463 -0.043 0.958 0.202 RESID 90 (S): -4.459 0.045 ----- -0.249 1.319 -0.412 RESID 91 (G): 6.624 ----- -0.176 2.097 ----- 0.594 RESID 92 (G): -0.775 ----- ----- -0.328 ----- 0.675 RESID 93 (I): 3.939 -0.107 1.620 -1.129 -2.811 0.007 RESID 94 (A): 2.023 -0.208 -3.023 -0.319 2.503 0.475 RESID 95 (L): -1.695 0.189 -0.995 0.252 2.796 0.102 RESID 96 (L): 0.278 0.250 -1.950 -1.133 1.450 0.765 RESID 97 (E): 0.582 0.058 -0.126 0.156 2.320 0.497 RESID 98 (A): -1.805 0.434 -0.283 -1.054 1.653 0.066 RESID 99 (K): -0.564 ----- ----- ----- ----- 0.425 RESID 100 (P): ----- 0.204 ----- -0.351 1.276 ----- RESID 101 (G): -3.728 ----- 0.206 0.304 ----- 0.388 RESID 102 (T): -1.742 -0.239 ----- -0.159 0.050 0.041 RESID 103 (D): -1.201 -0.131 -1.216 -1.008 0.707 0.147 RESID 104 (L): 7.102 -0.020 0.590 -0.683 0.721 0.974 RESID 105 (N): -0.752 0.016 0.998 0.557 0.694 -0.139 RESID 106 (A): 2.056 -0.046 1.625 0.563 -0.504 0.323 RESID 107 (I): -0.627 0.184 -1.004 -1.019 0.159 0.205 RESID 108 (A): 0.635 -0.216 ----- 0.448 -0.023 0.816 RESID 109 (T): 1.289 -0.236 0.341 0.711 0.060 0.806 RESID 110 (K): 2.690 -0.126 1.951 0.943 -0.427 -0.069 RESID 111 (L): 1.064 -0.340 0.379 0.330 -0.878 0.952 RESID 112 (K): 1.454 0.237 2.631 0.630 0.283 0.512 RESID 113 (S): 2.512 0.135 -0.657 0.566 -0.205 0.095 RESID 114 (E): 2.168 0.037 -0.499 -0.361 -1.406 -0.379 RESID 115 (G): -0.597 ----- 0.465 0.785 ----- 0.232 RESID 116 (V): 0.482 -0.043 0.338 -0.167 0.763 0.244 RESID 117 (N): -1.261 0.028 -0.408 -0.261 -0.662 0.453 RESID 118 (V): 2.908 0.185 -0.623 -0.661 -0.289 0.031 RESID 119 (Q): 3.941 -0.028 0.158 0.052 0.134 0.458 RESID 120 (I): -4.290 0.236 0.054 0.780 4.018 0.114 RESID 121 (E): 0.578 0.013 1.084 0.879 -0.759 0.532 RESID 122 (L): 4.550 -0.052 0.695 0.983 -2.293 0.257 RESID 123 (S): 2.007 -0.241 0.275 0.926 0.594 -0.069 RESID 124 (G): 2.796 ----- 0.068 -0.676 ----- 0.634 RESID 125 (A): -0.064 0.127 0.031 -1.071 0.568 -0.260 RESID 126 (E): 1.554 -0.044 0.678 1.709 0.308 0.511 RESID 127 (Q): 1.683 -0.005 -0.165 -0.230 0.160 -0.011 RESID 128 (Q): 3.753 -0.096 ----- -0.224 -1.265 -0.132 RESID 129 (P): ----- -0.118 -1.048 0.832 -0.229 ----- DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 117 Average Difference: -0.258 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 133 Average Difference: 0.026 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.757 ppm Count: 69 Average Difference: -0.342 +/- 1.736 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 120 Average Difference: -0.259 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 108 Average Difference: -0.084 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 118 Average Difference: -0.187 +/- 0.457 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 122.027 0.169 RESID 2 (E): HA 4.235 4.235 4.553 -0.318 RESID 2 (E): C 175.712 175.712 175.753 -0.041 RESID 2 (E): CA 56.632 56.632 56.749 -0.117 RESID 2 (E): CB 29.971 29.971 30.424 -0.453 RESID 2 (E): H 8.617 8.617 8.431 0.186 RESID 3 (S): N 116.623 116.623 117.221 -0.598 RESID 3 (S): HA 4.597 4.597 4.644 -0.047 RESID 3 (S): C 174.294 174.294 174.245 0.049 RESID 3 (S): CA 58.386 58.386 57.999 0.387 RESID 3 (S): CB 64.039 64.039 64.441 -0.402 RESID 3 (S): H 8.305 8.305 8.417 -0.112 RESID 4 (V): N 121.759 121.759 123.070 -1.311 RESID 4 (V): HA 4.309 4.309 4.144 0.165 RESID 4 (V): C 176.177 176.177 175.429 0.748 RESID 4 (V): CA 61.709 61.709 62.964 -1.255 RESID 4 (V): CB 33.355 33.355 32.227 1.128 RESID 4 (V): H 8.303 8.303 8.587 -0.284 RESID 5 (T): N 118.335 118.335 115.740 2.595 RESID 5 (T): HA 4.592 4.592 4.144 0.448 RESID 5 (T): C 173.579 173.579 174.057 -0.478 RESID 5 (T): CA 62.022 62.022 63.379 -1.357 RESID 5 (T): CB 70.047 70.047 67.978 2.069 RESID 5 (T): H 8.319 8.319 7.844 0.475 RESID 6 (M): N 123.858 123.858 119.229 4.629 RESID 6 (M): CA 57.260 57.260 57.048 0.212 RESID 6 (M): CB 33.780 33.780 32.663 1.117 RESID 6 (M): H 8.035 8.035 7.940 0.095 RESID 7 (D): HA 4.497 4.497 4.761 -0.264 RESID 7 (D): CA 55.150 55.150 53.447 1.703 RESID 7 (D): CB 41.264 41.264 41.983 -0.719 RESID 8 (G): N 114.130 114.130 109.197 4.933 RESID 8 (G): CA 45.613 45.613 44.939 0.674 RESID 8 (G): H 8.386 8.386 8.387 -0.001 RESID 9 (K): N 120.803 120.803 120.802 0.001 RESID 9 (K): HA 4.344 4.344 4.708 -0.364 RESID 9 (K): H 8.021 8.021 8.375 -0.354 RESID 10 (Q): N 120.522 120.522 118.649 1.873 RESID 10 (Q): HA 4.467 4.467 4.744 -0.277 RESID 10 (Q): CA 55.281 55.281 54.719 0.562 RESID 10 (Q): CB 30.410 30.410 31.129 -0.719 RESID 10 (Q): H 8.246 8.246 8.236 0.010 RESID 11 (Y): N 121.213 121.213 119.958 1.255 RESID 11 (Y): HA 4.299 4.299 5.206 -0.907 RESID 11 (Y): CA 56.949 56.949 57.459 -0.510 RESID 11 (Y): CB 43.274 43.274 41.894 1.380 RESID 11 (Y): H 8.873 8.873 9.079 -0.206 RESID 12 (S): N 117.406 117.406 115.307 2.099 RESID 12 (S): HA 4.715 4.715 4.792 -0.077 RESID 12 (S): CA 57.374 57.374 57.749 -0.375 RESID 12 (S): CB 63.946 63.946 64.546 -0.601 RESID 12 (S): H 9.047 9.047 8.485 0.562 RESID 13 (T): N 112.091 112.091 117.794 -5.703 RESID 13 (T): HA 4.929 4.929 4.668 0.261 RESID 13 (T): CA 60.716 60.716 62.091 -1.375 RESID 13 (T): CB 71.808 71.808 69.409 2.399 RESID 13 (T): H 8.235 8.235 8.136 0.099 RESID 14 (I): N 120.891 120.891 119.970 0.921 RESID 14 (I): H 9.108 9.108 7.860 1.248 RESID 15 (E): N 127.598 127.598 121.887 5.711 RESID 15 (E): H 8.300 8.300 8.341 -0.041 RESID 16 (V): N 126.224 126.224 124.120 2.104 RESID 16 (V): HA 4.284 4.284 4.096 0.188 RESID 16 (V): CA 61.835 61.835 62.237 -0.402 RESID 16 (V): CB 34.896 34.896 31.534 3.362 RESID 16 (V): H 9.320 9.320 8.746 0.574 RESID 17 (N): N 123.394 123.394 127.034 -3.640 RESID 17 (N): HA 5.164 5.164 4.455 0.709 RESID 17 (N): CA 53.549 53.549 53.982 -0.433 RESID 17 (N): CB 37.215 37.215 37.094 0.121 RESID 17 (N): H 9.310 9.310 9.356 -0.046 RESID 18 (G): H 9.024 9.024 8.316 0.708 RESID 19 (Q): N 119.994 119.994 119.305 0.689 RESID 19 (Q): H 7.990 7.990 7.843 0.147 RESID 20 (T): N 117.472 117.472 113.635 3.837 RESID 20 (T): HA 4.384 4.384 4.653 -0.269 RESID 20 (T): CA 63.334 63.334 60.770 2.564 RESID 20 (T): CB 69.401 69.401 70.209 -0.808 RESID 20 (T): H 8.401 8.401 8.420 -0.019 RESID 21 (Y): N 126.847 126.847 119.456 7.391 RESID 21 (Y): HA 4.162 4.162 4.841 -0.679 RESID 21 (Y): CA 57.487 57.487 57.448 0.039 RESID 21 (Y): CB 43.330 43.330 39.077 4.253 RESID 21 (Y): H 9.367 9.367 8.273 1.094 RESID 22 (L): N 118.537 118.537 126.418 -7.881 RESID 22 (L): HA 4.192 4.192 4.678 -0.486 RESID 22 (L): CA 56.922 56.922 53.859 3.063 RESID 22 (L): CB 43.212 43.212 44.775 -1.563 RESID 22 (L): H 9.060 9.060 8.377 0.683 RESID 24 (P): HA 4.391 4.391 4.510 -0.119 RESID 24 (P): CA 63.334 63.334 62.923 0.411 RESID 24 (P): CB 32.140 32.140 32.138 0.002 RESID 25 (D): N 121.554 121.554 123.322 -1.768 RESID 25 (D): HA 4.592 4.592 4.769 -0.177 RESID 25 (D): CA 54.308 54.308 54.254 0.054 RESID 25 (D): CB 41.087 41.087 42.362 -1.275 RESID 25 (D): H 8.324 8.324 8.573 -0.249 RESID 26 (N): HA 4.739 4.739 4.716 0.023 RESID 26 (N): CA 52.656 52.656 53.331 -0.675 RESID 26 (N): CB 39.132 39.132 39.445 -0.313 RESID 27 (G): N 109.206 109.206 109.006 0.200 RESID 27 (G): CA 45.414 45.414 44.387 1.027 RESID 27 (G): H 8.494 8.494 8.894 -0.400 RESID 28 (S): N 116.238 116.238 116.911 -0.673 RESID 28 (S): HA 4.384 4.384 4.997 -0.613 RESID 28 (S): CA 60.226 60.226 57.619 2.607 RESID 28 (S): CB 63.818 63.818 64.824 -1.006 RESID 28 (S): H 8.372 8.372 8.643 -0.271 RESID 29 (K): N 121.905 121.905 122.646 -0.741 RESID 29 (K): HA 4.331 4.331 4.751 -0.420 RESID 29 (K): CA 56.353 56.353 55.557 0.796 RESID 29 (K): CB 33.347 33.347 34.650 -1.303 RESID 29 (K): H 8.027 8.027 8.532 -0.505 RESID 30 (K): N 122.663 122.663 122.070 0.593 RESID 30 (K): HA 4.294 4.294 4.360 -0.066 RESID 30 (K): CA 56.214 56.214 56.375 -0.161 RESID 30 (K): CB 33.171 33.171 34.179 -1.008 RESID 30 (K): H 8.223 8.223 8.511 -0.288 RESID 31 (R): N 123.469 123.469 126.047 -2.578 RESID 31 (R): HA 4.355 4.355 4.652 -0.297 RESID 31 (R): CA 56.295 56.295 55.791 0.504 RESID 31 (R): CB 31.854 31.854 30.552 1.302 RESID 31 (R): H 8.404 8.404 8.420 -0.016 RESID 32 (V): N 122.456 122.456 120.311 2.145 RESID 32 (V): HA 4.243 4.243 4.453 -0.210 RESID 32 (V): CA 62.316 62.316 62.438 -0.122 RESID 32 (V): CB 32.863 32.863 34.039 -1.176 RESID 32 (V): H 8.214 8.214 8.568 -0.354 RESID 33 (A): N 127.685 127.685 128.681 -0.996 RESID 33 (A): HA 4.302 4.302 4.509 -0.207 RESID 33 (A): CA 52.617 52.617 52.396 0.221 RESID 33 (A): CB 19.308 19.308 19.598 -0.290 RESID 33 (A): H 8.374 8.374 8.220 0.154 RESID 34 (R): N 119.922 119.922 121.589 -1.667 RESID 34 (R): HA 4.323 4.323 4.838 -0.515 RESID 34 (R): CA 56.820 56.820 55.900 0.920 RESID 34 (R): CB 30.160 30.160 30.532 -0.372 RESID 34 (R): H 8.652 8.652 8.861 -0.209 RESID 35 (S): N 116.881 116.881 117.270 -0.389 RESID 35 (S): HA 4.543 4.543 4.611 -0.068 RESID 35 (S): CA 58.440 58.440 57.738 0.702 RESID 35 (S): CB 64.094 64.094 63.988 0.106 RESID 35 (S): H 8.359 8.359 8.509 -0.150 RESID 36 (L): N 124.595 124.595 120.943 3.652 RESID 36 (L): HA 4.373 4.373 5.267 -0.894 RESID 36 (L): CA 55.594 55.594 54.336 1.258 RESID 36 (L): CB 42.278 42.278 44.168 -1.890 RESID 36 (L): H 8.546 8.546 8.593 -0.047 RESID 37 (D): N 119.422 119.422 121.336 -1.914 RESID 37 (D): HA 4.592 4.592 5.301 -0.709 RESID 37 (D): CA 54.308 54.308 53.595 0.713 RESID 37 (D): CB 41.182 41.182 42.600 -1.418 RESID 37 (D): H 8.186 8.186 9.223 -1.037 RESID 38 (S): N 116.413 116.413 117.407 -0.994 RESID 38 (S): HA 4.450 4.450 4.649 -0.199 RESID 38 (S): CA 58.499 58.499 59.286 -0.787 RESID 38 (S): CB 63.818 63.818 63.462 0.356 RESID 38 (S): H 8.177 8.177 8.734 -0.557 RESID 39 (K): N 123.095 123.095 123.365 -0.270 RESID 39 (K): HA 4.337 4.337 4.531 -0.194 RESID 39 (K): CA 56.679 56.679 56.506 0.173 RESID 39 (K): CB 32.232 32.232 33.136 -0.904 RESID 39 (K): H 8.379 8.379 8.288 0.091 RESID 40 (V): N 122.475 122.475 121.899 0.576 RESID 40 (V): HA 4.388 4.388 4.264 0.124 RESID 40 (V): CA 60.161 60.161 60.618 -0.457 RESID 40 (V): CB 32.615 32.615 32.963 -0.348 RESID 40 (V): H 8.069 8.069 8.562 -0.493 RESID 41 (P): HA 4.421 4.421 4.589 -0.168 RESID 41 (P): CA 62.758 62.758 63.002 -0.243 RESID 41 (P): CB 32.307 32.307 30.688 1.619 RESID 42 (Q): N 121.230 121.230 122.664 -1.434 RESID 42 (Q): HA 4.279 4.279 4.446 -0.167 RESID 42 (Q): CA 56.028 56.028 55.572 0.457 RESID 42 (Q): CB 29.719 29.719 30.359 -0.640 RESID 42 (Q): H 8.482 8.482 8.403 0.079 RESID 43 (Q): N 121.831 121.831 122.641 -0.810 RESID 43 (Q): HA 4.389 4.389 4.676 -0.287 RESID 43 (Q): CA 55.924 55.924 56.053 -0.129 RESID 43 (Q): CB 29.529 29.529 30.306 -0.777 RESID 43 (Q): H 8.506 8.506 8.791 -0.285 RESID 44 (T): N 116.251 116.251 117.727 -1.476 RESID 44 (T): HA 4.302 4.302 4.519 -0.217 RESID 44 (T): CA 61.922 61.922 62.210 -0.288 RESID 44 (T): CB 69.811 69.811 69.475 0.336 RESID 44 (T): H 8.231 8.231 8.241 -0.010 RESID 45 (L): N 125.046 125.046 123.849 1.197 RESID 45 (L): HA 4.498 4.498 5.176 -0.678 RESID 45 (L): CA 55.107 55.107 54.223 0.884 RESID 45 (L): CB 42.812 42.812 44.108 -1.296 RESID 45 (L): H 8.257 8.257 8.761 -0.504 RESID 46 (R): N 120.522 120.522 121.412 -0.890 RESID 46 (R): HA 4.233 4.233 5.175 -0.942 RESID 46 (R): CA 56.464 56.464 55.406 1.058 RESID 46 (R): CB 29.971 29.971 32.080 -2.109 RESID 46 (R): H 8.007 8.007 8.964 -0.957 RESID 47 (R): N 121.010 121.010 121.337 -0.327 RESID 47 (R): H 8.324 8.324 9.273 -0.949 RESID 48 (G): CA 45.340 45.340 44.957 0.383 RESID 49 (D): N 120.513 120.513 124.534 -4.021 RESID 49 (D): HA 4.619 4.619 4.663 -0.044 RESID 49 (D): CA 54.330 54.330 53.834 0.496 RESID 49 (D): CB 41.163 41.163 42.040 -0.877 RESID 49 (D): H 8.225 8.225 8.118 0.107 RESID 50 (V): N 119.718 119.718 123.973 -4.255 RESID 50 (V): HA 4.072 4.072 4.601 -0.529 RESID 50 (V): CA 62.402 62.402 61.576 0.826 RESID 50 (V): CB 32.794 32.794 33.735 -0.941 RESID 50 (V): H 8.024 8.024 8.281 -0.257 RESID 51 (L): N 125.249 125.249 123.740 1.509 RESID 51 (L): HA 4.346 4.346 4.756 -0.410 RESID 51 (L): CA 55.370 55.370 54.888 0.482 RESID 51 (L): CB 42.379 42.379 43.556 -1.177 RESID 51 (L): H 8.305 8.305 8.075 0.230 RESID 52 (M): HA 4.458 4.458 5.022 -0.564 RESID 52 (M): CA 55.417 55.417 55.061 0.356 RESID 52 (M): CB 32.264 32.264 34.743 -2.479 RESID 53 (Q): N 121.447 121.447 121.343 0.104 RESID 53 (Q): HA 4.307 4.307 5.171 -0.864 RESID 53 (Q): CA 56.214 56.214 55.803 0.411 RESID 53 (Q): CB 29.697 29.697 31.812 -2.115 RESID 53 (Q): H 8.373 8.373 9.288 -0.915 RESID 54 (G): N 110.484 110.484 108.680 1.804 RESID 54 (G): CA 45.250 45.250 44.926 0.324 RESID 54 (G): H 8.456 8.456 8.915 -0.459 RESID 55 (A): N 123.673 123.673 123.713 -0.040 RESID 55 (A): HA 4.307 4.307 5.365 -1.058 RESID 55 (A): C 177.397 177.397 177.363 0.034 RESID 55 (A): CA 52.617 52.617 52.742 -0.125 RESID 55 (A): CB 19.308 19.308 19.817 -0.509 RESID 55 (A): H 8.113 8.113 10.470 -2.357 RESID 56 (A): N 123.295 123.295 124.923 -1.628 RESID 56 (A): HA 4.303 4.303 5.313 -1.010 RESID 56 (A): C 177.446 177.446 176.153 1.293 RESID 56 (A): CA 52.433 52.433 51.526 0.907 RESID 56 (A): CB 19.308 19.308 20.795 -1.487 RESID 56 (A): H 8.297 8.297 9.559 -1.262 RESID 57 (S): N 116.534 116.534 115.072 1.462 RESID 57 (S): HA 4.737 4.737 4.683 0.054 RESID 57 (S): CA 56.332 56.332 57.698 -1.366 RESID 57 (S): CB 63.567 63.567 62.674 0.893 RESID 57 (S): H 8.258 8.258 8.657 -0.399 RESID 58 (P): HA 4.402 4.402 4.810 -0.408 RESID 58 (P): C 176.874 176.874 175.804 1.070 RESID 58 (P): CA 63.357 63.357 63.364 -0.007 RESID 58 (P): CB 32.035 32.035 32.757 -0.722 RESID 59 (E): N 120.545 120.545 121.442 -0.897 RESID 59 (E): HA 4.236 4.236 4.472 -0.236 RESID 59 (E): C 176.383 176.383 174.406 1.977 RESID 59 (E): CA 56.575 56.575 56.431 0.144 RESID 59 (E): CB 30.103 30.103 30.946 -0.843 RESID 59 (E): H 8.556 8.556 8.588 -0.032 RESID 60 (L): N 122.946 122.946 123.299 -0.353 RESID 60 (L): HA 4.444 4.444 4.778 -0.334 RESID 60 (L): C 177.201 177.201 176.073 1.128 RESID 60 (L): CA 55.120 55.120 55.204 -0.084 RESID 60 (L): CB 42.288 42.288 43.325 -1.037 RESID 60 (L): H 8.205 8.205 8.411 -0.206 RESID 61 (T): N 115.168 115.168 114.717 0.451 RESID 61 (T): HA 4.380 4.380 4.533 -0.153 RESID 61 (T): C 174.201 174.201 173.528 0.673 RESID 61 (T): CA 61.792 61.792 61.895 -0.103 RESID 61 (T): CB 69.770 69.770 69.884 -0.114 RESID 61 (T): H 8.149 8.149 8.382 -0.233 RESID 62 (V): N 121.650 121.650 125.091 -3.441 RESID 62 (V): HA 4.319 4.319 4.356 -0.037 RESID 62 (V): C 175.921 175.921 173.667 2.254 RESID 62 (V): CA 61.709 61.709 60.565 1.144 RESID 62 (V): CB 33.355 33.355 34.805 -1.450 RESID 62 (V): H 8.091 8.091 8.131 -0.040 RESID 63 (S): N 120.076 120.076 120.685 -0.609 RESID 63 (S): HA 4.542 4.542 4.757 -0.215 RESID 63 (S): C 174.254 174.254 172.992 1.262 RESID 63 (S): CA 58.375 58.375 57.479 0.896 RESID 63 (S): CB 64.196 64.196 65.072 -0.876 RESID 63 (S): H 8.524 8.524 8.266 0.258 RESID 64 (G): N 109.912 109.912 111.317 -1.405 RESID 64 (G): CA 45.384 45.384 45.798 -0.414 RESID 64 (G): H 8.255 8.255 8.547 -0.292 RESID 65 (T): N 114.200 114.200 115.975 -1.775 RESID 65 (T): HA 4.929 4.929 5.149 -0.220 RESID 65 (T): CA 60.826 60.826 61.732 -0.906 RESID 65 (T): CB 71.805 71.805 72.501 -0.696 RESID 65 (T): H 8.468 8.468 8.030 0.438 RESID 66 (L): N 122.673 122.673 124.128 -1.455 RESID 66 (L): HA 4.921 4.921 4.886 0.035 RESID 66 (L): C 174.364 174.364 174.640 -0.276 RESID 66 (L): CA 53.410 53.410 54.102 -0.692 RESID 66 (L): CB 44.450 44.450 45.454 -1.004 RESID 66 (L): H 9.054 9.054 8.944 0.110 RESID 67 (L): N 124.219 124.219 126.825 -2.606 RESID 67 (L): HA 5.208 5.208 4.821 0.387 RESID 67 (L): C 177.107 177.107 175.810 1.297 RESID 67 (L): CA 53.773 53.773 54.364 -0.591 RESID 67 (L): CB 42.206 42.206 41.494 0.712 RESID 67 (L): H 8.927 8.927 9.168 -0.241 RESID 68 (V): N 121.113 121.113 125.776 -4.663 RESID 68 (V): HA 4.856 4.856 4.290 0.566 RESID 68 (V): C 174.079 174.079 174.112 -0.033 RESID 68 (V): CA 59.858 59.858 59.944 -0.086 RESID 68 (V): CB 35.015 35.015 35.432 -0.417 RESID 68 (V): H 9.345 9.345 8.817 0.528 RESID 69 (E): N 127.682 127.682 130.761 -3.079 RESID 69 (E): HA 4.899 4.899 4.748 0.151 RESID 69 (E): C 173.485 173.485 175.045 -1.560 RESID 69 (E): CA 55.347 55.347 56.227 -0.880 RESID 69 (E): CB 28.971 28.971 29.143 -0.172 RESID 69 (E): H 8.110 8.110 8.645 -0.535 RESID 70 (A): N 130.042 130.042 128.281 1.761 RESID 70 (A): HA 4.564 4.564 4.530 0.034 RESID 70 (A): C 174.853 174.853 175.635 -0.782 RESID 70 (A): CA 51.704 51.704 51.412 0.292 RESID 70 (A): CB 21.431 21.431 21.136 0.295 RESID 70 (A): H 7.991 7.991 7.720 0.271 RESID 71 (D): N 117.021 117.021 119.904 -2.883 RESID 71 (D): HA 4.580 4.580 4.698 -0.118 RESID 71 (D): C 175.160 175.160 177.058 -1.898 RESID 71 (D): CA 53.043 53.043 53.625 -0.582 RESID 71 (D): CB 40.922 40.922 42.503 -1.581 RESID 71 (D): H 8.025 8.025 8.483 -0.458 RESID 72 (D): N 119.867 119.867 120.517 -0.650 RESID 72 (D): HA 4.123 4.123 3.703 0.420 RESID 72 (D): C 177.598 177.598 177.685 -0.087 RESID 72 (D): CA 58.457 58.457 57.648 0.810 RESID 72 (D): CB 39.989 39.989 40.579 -0.590 RESID 72 (D): H 8.644 8.644 8.667 -0.023 RESID 73 (A): N 120.735 120.735 121.103 -0.368 RESID 73 (A): HA 3.952 3.952 4.086 -0.134 RESID 73 (A): C 181.711 181.711 179.969 1.742 RESID 73 (A): CA 55.357 55.357 54.881 0.476 RESID 73 (A): CB 17.821 17.821 18.260 -0.439 RESID 73 (A): H 8.212 8.212 8.270 -0.058 RESID 74 (S): N 116.971 116.971 114.146 2.825 RESID 74 (S): HA 4.207 4.207 4.205 0.002 RESID 74 (S): C 176.918 176.918 176.328 0.590 RESID 74 (S): CA 61.632 61.632 61.095 0.537 RESID 74 (S): CB 62.233 62.233 63.171 -0.938 RESID 74 (S): H 8.376 8.376 7.349 1.027 RESID 75 (A): N 124.844 124.844 125.027 -0.183 RESID 75 (A): HA 3.822 3.822 3.753 0.069 RESID 75 (A): C 179.160 179.160 179.018 0.142 RESID 75 (A): CA 55.301 55.301 55.266 0.035 RESID 75 (A): CB 18.512 18.512 17.665 0.847 RESID 75 (A): H 9.121 9.121 7.844 1.277 RESID 76 (K): N 117.821 117.821 117.846 -0.025 RESID 76 (K): HA 3.805 3.805 3.984 -0.179 RESID 76 (K): C 179.175 179.175 178.580 0.595 RESID 76 (K): CA 60.138 60.138 59.290 0.848 RESID 76 (K): CB 32.362 32.362 31.828 0.534 RESID 76 (K): H 8.306 8.306 7.741 0.565 RESID 77 (A): N 122.703 122.703 121.378 1.325 RESID 77 (A): HA 4.190 4.190 4.111 0.079 RESID 77 (A): C 180.868 180.868 179.713 1.155 RESID 77 (A): CA 55.152 55.152 54.722 0.430 RESID 77 (A): CB 17.832 17.832 18.205 -0.373 RESID 77 (A): H 7.584 7.584 7.561 0.023 RESID 78 (L): N 120.574 120.574 118.535 2.039 RESID 78 (L): HA 4.036 4.036 4.104 -0.068 RESID 78 (L): C 178.870 178.870 179.108 -0.238 RESID 78 (L): CA 57.888 57.888 56.858 1.030 RESID 78 (L): CB 42.479 42.479 41.941 0.538 RESID 78 (L): H 8.338 8.338 7.701 0.637 RESID 79 (A): N 121.156 121.156 121.649 -0.493 RESID 79 (A): HA 3.895 3.895 4.106 -0.211 RESID 79 (A): C 179.393 179.393 179.076 0.317 RESID 79 (A): CA 55.760 55.760 55.354 0.406 RESID 79 (A): CB 17.256 17.256 18.407 -1.151 RESID 79 (A): H 8.491 8.491 8.405 0.086 RESID 80 (T): N 114.097 114.097 111.845 2.252 RESID 80 (T): HA 4.048 4.048 4.254 -0.206 RESID 80 (T): C 177.034 177.034 176.393 0.641 RESID 80 (T): CA 66.139 66.139 65.476 0.663 RESID 80 (T): CB 69.243 69.243 69.148 0.095 RESID 80 (T): H 8.111 8.111 7.888 0.223 RESID 81 (R): N 121.321 121.321 120.617 0.704 RESID 81 (R): HA 3.943 3.943 4.188 -0.245 RESID 81 (R): C 177.546 177.546 178.013 -0.467 RESID 81 (R): CA 59.040 59.040 58.260 0.780 RESID 81 (R): CB 30.723 30.723 30.373 0.350 RESID 81 (R): H 7.893 7.893 7.596 0.297 RESID 82 (H): N 113.320 113.320 115.080 -1.760 RESID 82 (H): HA 4.709 4.709 4.506 0.203 RESID 82 (H): C 174.918 174.918 175.915 -0.997 RESID 82 (H): CA 56.162 56.162 56.616 -0.454 RESID 82 (H): CB 31.508 31.508 30.352 1.156 RESID 82 (H): H 7.684 7.684 7.903 -0.219 RESID 83 (G): N 109.763 109.763 106.175 3.588 RESID 83 (G): C 174.866 174.866 174.194 0.672 RESID 83 (G): CA 47.277 47.277 44.900 2.377 RESID 83 (G): H 7.707 7.707 7.729 -0.022 RESID 84 (L): N 119.225 119.225 119.429 -0.204 RESID 84 (L): HA 4.834 4.834 4.588 0.246 RESID 84 (L): C 174.880 174.880 176.407 -1.527 RESID 84 (L): CA 52.869 52.869 54.108 -1.239 RESID 84 (L): CB 45.083 45.083 42.730 2.353 RESID 84 (L): H 8.672 8.672 7.336 1.336 RESID 85 (N): N 117.042 117.042 117.200 -0.158 RESID 85 (N): HA 5.168 5.168 4.894 0.274 RESID 85 (N): C 175.212 175.212 174.125 1.087 RESID 85 (N): CA 51.858 51.858 52.141 -0.283 RESID 85 (N): CB 40.882 40.882 40.681 0.201 RESID 85 (N): H 8.955 8.955 8.401 0.554 RESID 86 (F): N 126.957 126.957 126.826 0.131 RESID 86 (F): HA 4.441 4.441 4.480 -0.039 RESID 86 (F): C 173.744 173.744 174.801 -1.057 RESID 86 (F): CA 58.606 58.606 57.910 0.696 RESID 86 (F): CB 39.064 39.064 39.081 -0.017 RESID 86 (F): H 9.221 9.221 8.964 0.257 RESID 87 (K): N 129.305 129.305 128.933 0.372 RESID 87 (K): HA 4.351 4.351 4.098 0.253 RESID 87 (K): C 175.203 175.203 175.807 -0.604 RESID 87 (K): CA 56.697 56.697 56.899 -0.202 RESID 87 (K): CB 33.574 33.574 33.776 -0.202 RESID 87 (K): H 8.397 8.397 8.733 -0.336 RESID 88 (Q): N 110.785 110.785 115.606 -4.821 RESID 88 (Q): HA 4.391 4.391 4.416 -0.025 RESID 88 (Q): C 185.308 185.308 173.719 11.589 RESID 88 (Q): CA 54.753 54.753 54.659 0.094 RESID 88 (Q): H 6.855 6.855 7.747 -0.892 RESID 89 (S): N 113.927 113.927 114.307 -0.380 RESID 89 (S): HA 5.298 5.298 5.208 0.090 RESID 89 (S): C 173.757 173.757 174.031 -0.274 RESID 89 (S): CA 56.776 56.776 57.188 -0.412 RESID 89 (S): CB 67.417 67.417 66.649 0.768 RESID 89 (S): H 8.718 8.718 8.516 0.202 RESID 90 (S): N 114.246 114.246 117.234 -2.988 RESID 90 (S): HA 4.597 4.597 4.606 -0.009 RESID 90 (S): CA 58.356 58.356 58.516 -0.160 RESID 90 (S): CB 63.952 63.952 63.560 0.392 RESID 90 (S): H 8.479 8.479 8.451 0.028 RESID 91 (G): N 116.101 116.101 109.370 6.731 RESID 91 (G): C 174.853 174.853 174.267 0.586 RESID 91 (G): CA 47.155 47.155 46.157 0.998 RESID 91 (G): H 8.490 8.490 8.128 0.362 RESID 92 (G): N 107.199 107.199 106.167 1.032 RESID 92 (G): CA 44.666 44.666 45.196 -0.530 RESID 92 (G): H 8.914 8.914 8.143 0.771 RESID 93 (I): N 118.958 118.958 117.954 1.004 RESID 93 (I): HA 4.738 4.738 5.046 -0.308 RESID 93 (I): C 175.050 175.050 173.861 1.189 RESID 93 (I): CA 58.535 58.535 58.980 -0.445 RESID 93 (I): CB 38.109 38.109 41.068 -2.959 RESID 93 (I): H 7.540 7.540 7.617 -0.077 RESID 94 (A): N 131.032 131.032 128.847 2.185 RESID 94 (A): HA 4.728 4.728 5.174 -0.446 RESID 94 (A): C 174.512 174.512 177.309 -2.797 RESID 94 (A): CA 50.438 50.438 50.154 0.284 RESID 94 (A): CB 21.812 21.812 19.974 1.838 RESID 94 (A): H 9.561 9.561 9.151 0.410 RESID 95 (L): N 123.066 123.066 124.463 -1.397 RESID 95 (L): HA 4.963 4.963 4.775 0.188 RESID 95 (L): C 174.922 174.922 175.841 -0.919 RESID 95 (L): CA 54.515 54.515 54.433 0.082 RESID 95 (L): CB 43.205 43.205 40.576 2.629 RESID 95 (L): H 8.641 8.641 8.313 0.328 RESID 96 (L): N 124.843 124.843 124.675 0.168 RESID 96 (L): HA 5.171 5.171 5.017 0.154 RESID 96 (L): C 175.059 175.059 177.075 -2.016 RESID 96 (L): CA 52.639 52.639 53.503 -0.864 RESID 96 (L): CB 44.269 44.269 43.203 1.065 RESID 96 (L): H 9.235 9.235 8.678 0.557 RESID 97 (E): N 121.306 121.306 120.572 0.734 RESID 97 (E): HA 4.859 4.859 4.681 0.178 RESID 97 (E): C 175.343 175.343 175.515 -0.172 RESID 97 (E): CA 55.091 55.091 54.854 0.237 RESID 97 (E): CB 33.415 33.415 30.773 2.642 RESID 97 (E): H 9.113 9.113 8.560 0.553 RESID 98 (A): N 126.658 126.658 127.976 -1.318 RESID 98 (A): HA 4.774 4.774 4.350 0.424 RESID 98 (A): C 176.880 176.880 177.148 -0.268 RESID 98 (A): CA 50.595 50.595 51.545 -0.950 RESID 98 (A): CB 21.383 21.383 19.566 1.817 RESID 98 (A): H 8.731 8.731 8.506 0.225 RESID 99 (K): N 121.674 121.674 122.619 -0.945 RESID 99 (K): H 8.636 8.636 8.177 0.459 RESID 100 (P): HA 4.462 4.462 4.266 0.196 RESID 100 (P): CA 63.488 63.488 63.832 -0.344 RESID 100 (P): CB 32.186 32.186 30.864 1.322 RESID 101 (G): N 110.695 110.695 114.514 -3.819 RESID 101 (G): C 174.676 174.676 174.516 0.160 RESID 101 (G): CA 45.183 45.183 44.855 0.328 RESID 101 (G): H 8.709 8.709 8.290 0.419 RESID 102 (T): N 116.771 116.771 117.954 -1.183 RESID 102 (T): HA 4.134 4.134 4.419 -0.285 RESID 102 (T): CA 62.998 62.998 62.746 0.252 RESID 102 (T): CB 69.736 69.736 69.808 -0.072 RESID 102 (T): H 7.652 7.652 7.579 0.073 RESID 103 (D): N 125.950 125.950 123.026 2.924 RESID 103 (D): HA 4.704 4.704 4.776 -0.072 RESID 103 (D): C 175.907 175.907 177.132 -1.225 RESID 103 (D): CA 52.747 52.747 52.987 -0.240 RESID 103 (D): CB 39.987 39.987 38.661 1.326 RESID 103 (D): H 8.849 8.849 8.576 0.273 RESID 104 (L): N 127.195 127.195 118.389 8.806 RESID 104 (L): HA 3.871 3.871 3.860 0.011 RESID 104 (L): C 178.528 178.528 178.147 0.381 RESID 104 (L): CA 57.428 57.428 58.160 -0.732 RESID 104 (L): CB 42.182 42.182 41.387 0.795 RESID 104 (L): H 8.464 8.464 7.435 1.029 RESID 105 (N): N 116.748 116.748 116.586 0.162 RESID 105 (N): HA 4.337 4.337 4.387 -0.050 RESID 105 (N): C 177.999 177.999 176.672 1.327 RESID 105 (N): CA 56.542 56.542 56.372 0.170 RESID 105 (N): CB 38.225 38.225 38.290 -0.065 RESID 105 (N): H 8.225 8.225 8.404 -0.179 RESID 106 (A): N 123.704 123.704 122.503 1.201 RESID 106 (A): HA 4.086 4.086 4.224 -0.138 RESID 106 (A): C 181.021 181.021 179.075 1.946 RESID 106 (A): CA 54.884 54.884 54.088 0.796 RESID 106 (A): CB 17.983 17.983 18.843 -0.860 RESID 106 (A): H 7.810 7.810 7.547 0.263 RESID 107 (I): N 118.676 118.676 119.421 -0.745 RESID 107 (I): HA 3.654 3.654 3.429 0.225 RESID 107 (I): C 177.324 177.324 178.473 -1.149 RESID 107 (I): CA 63.835 63.835 65.183 -1.348 RESID 107 (I): CB 37.607 37.607 37.396 0.211 RESID 107 (I): H 7.582 7.582 8.440 -0.858 RESID 108 (A): N 122.550 122.550 121.342 1.208 RESID 108 (A): HA 3.801 3.801 3.946 -0.145 RESID 108 (A): CA 56.078 56.078 55.581 0.497 RESID 108 (A): CB 17.937 17.937 17.806 0.131 RESID 108 (A): H 8.551 8.551 7.692 0.859 RESID 109 (T): N 113.975 113.975 113.270 0.705 RESID 109 (T): HA 3.806 3.806 3.970 -0.164 RESID 109 (T): C 176.632 176.632 176.201 0.431 RESID 109 (T): CA 67.362 67.362 66.077 1.285 RESID 109 (T): CB 68.554 68.554 68.343 0.211 RESID 109 (T): H 8.197 8.197 7.588 0.609 RESID 110 (K): N 123.603 123.603 118.950 4.653 RESID 110 (K): HA 4.077 4.077 4.232 -0.155 RESID 110 (K): C 179.640 179.640 178.129 1.511 RESID 110 (K): CA 59.365 59.365 57.584 1.781 RESID 110 (K): CB 32.071 32.071 32.315 -0.243 RESID 110 (K): H 7.656 7.656 7.793 -0.137 RESID 111 (L): N 120.492 120.492 119.247 1.245 RESID 111 (L): HA 3.857 3.857 4.260 -0.403 RESID 111 (L): C 179.289 179.289 179.000 0.289 RESID 111 (L): CA 58.115 58.115 57.230 0.885 RESID 111 (L): CB 41.115 41.115 42.090 -0.975 RESID 111 (L): H 8.441 8.441 7.611 0.830 RESID 112 (K): N 120.305 120.305 119.300 1.005 RESID 112 (K): HA 4.441 4.441 4.238 0.203 RESID 112 (K): C 181.574 181.574 178.793 2.781 RESID 112 (K): CA 59.611 59.611 59.097 0.514 RESID 112 (K): CB 32.293 32.293 31.990 0.303 RESID 112 (K): H 8.452 8.452 8.502 -0.050 RESID 113 (S): N 116.992 116.992 114.037 2.955 RESID 113 (S): HA 4.389 4.389 4.261 0.128 RESID 113 (S): C 175.200 175.200 175.979 -0.779 RESID 113 (S): CA 61.260 61.260 60.681 0.579 RESID 113 (S): CB 62.863 62.863 63.093 -0.230 RESID 113 (S): H 7.995 7.995 7.848 0.147 RESID 114 (E): N 120.677 120.677 118.897 1.780 RESID 114 (E): HA 4.431 4.431 4.323 0.108 RESID 114 (E): C 176.506 176.506 176.972 -0.466 RESID 114 (E): CA 56.312 56.312 56.990 -0.678 RESID 114 (E): CB 29.397 29.397 30.312 -0.915 RESID 114 (E): H 7.577 7.577 8.009 -0.432 RESID 115 (G): N 107.383 107.383 107.110 0.273 RESID 115 (G): C 174.019 174.019 173.987 0.032 RESID 115 (G): CA 45.498 45.498 44.666 0.832 RESID 115 (G): H 7.947 7.947 7.633 0.314 RESID 116 (V): N 121.389 121.389 120.333 1.056 RESID 116 (V): HA 4.132 4.132 4.356 -0.224 RESID 116 (V): C 175.092 175.092 174.366 0.726 RESID 116 (V): CA 61.077 61.077 59.430 1.647 RESID 116 (V): CB 33.043 33.043 34.215 -1.172 RESID 116 (V): H 7.704 7.704 7.348 0.356 RESID 117 (N): N 125.670 125.670 125.218 0.452 RESID 117 (N): HA 4.794 4.794 4.969 -0.175 RESID 117 (N): C 173.847 173.847 173.918 -0.071 RESID 117 (N): CA 53.204 53.204 52.291 0.913 RESID 117 (N): CB 38.001 38.001 39.414 -1.413 RESID 117 (N): H 9.161 9.161 8.619 0.542 RESID 118 (V): N 121.648 121.648 119.059 2.589 RESID 118 (V): HA 5.273 5.273 5.057 0.216 RESID 118 (V): C 173.553 173.553 174.262 -0.709 RESID 118 (V): CA 58.505 58.505 58.632 -0.127 RESID 118 (V): CB 35.089 35.089 34.913 0.176 RESID 118 (V): H 7.811 7.811 8.165 -0.354 RESID 119 (Q): N 124.298 124.298 120.369 3.929 RESID 119 (Q): HA 4.653 4.653 4.713 -0.060 RESID 119 (Q): C 174.263 174.263 174.080 0.183 RESID 119 (Q): CA 54.243 54.243 54.159 0.084 RESID 119 (Q): CB 32.526 32.526 32.425 0.101 RESID 119 (Q): H 8.746 8.746 8.296 0.450 RESID 120 (I): N 122.997 122.997 126.830 -3.833 RESID 120 (I): HA 4.448 4.448 4.294 0.154 RESID 120 (I): C 175.616 175.616 175.858 -0.242 RESID 120 (I): CA 60.957 60.957 59.891 1.066 RESID 120 (I): CB 39.930 39.930 36.163 3.767 RESID 120 (I): H 8.670 8.670 8.655 0.015 RESID 121 (E): N 128.460 128.460 128.331 0.129 RESID 121 (E): HA 4.495 4.495 4.620 -0.125 RESID 121 (E): C 175.490 175.490 174.527 0.963 RESID 121 (E): CA 55.649 55.649 54.518 1.131 RESID 121 (E): CB 31.190 31.190 32.791 -1.601 RESID 121 (E): H 8.641 8.641 8.145 0.496 RESID 122 (L): N 126.756 126.756 120.168 6.588 RESID 122 (L): HA 4.579 4.579 4.633 -0.054 RESID 122 (L): C 177.291 177.291 175.733 1.558 RESID 122 (L): CA 54.512 54.512 53.744 0.768 RESID 122 (L): CB 42.422 42.422 44.861 -2.439 RESID 122 (L): H 8.642 8.642 8.410 0.232 RESID 123 (S): N 117.273 117.273 115.894 1.379 RESID 123 (S): HA 4.430 4.430 4.584 -0.154 RESID 123 (S): C 175.066 175.066 174.586 0.480 RESID 123 (S): CA 58.499 58.499 57.803 0.696 RESID 123 (S): CB 63.946 63.946 62.543 1.403 RESID 123 (S): H 8.496 8.496 8.868 -0.372 RESID 124 (G): N 111.280 111.280 108.077 3.203 RESID 124 (G): C 174.099 174.099 173.925 0.174 RESID 124 (G): CA 45.379 45.379 46.120 -0.741 RESID 124 (G): H 8.566 8.566 8.153 0.413 RESID 125 (A): N 123.586 123.586 124.823 -1.237 RESID 125 (A): HA 4.307 4.307 4.430 -0.123 RESID 125 (A): C 177.915 177.915 176.310 1.605 RESID 125 (A): CA 52.617 52.617 51.477 1.140 RESID 125 (A): CB 19.308 19.308 17.188 2.120 RESID 125 (A): H 8.158 8.158 8.278 -0.120 RESID 126 (E): N 120.076 120.076 118.593 1.483 RESID 126 (E): HA 4.351 4.351 4.541 -0.190 RESID 126 (E): C 176.544 176.544 175.510 1.034 RESID 126 (E): CA 56.883 56.883 55.529 1.353 RESID 126 (E): CB 30.610 30.610 30.614 -0.004 RESID 126 (E): H 8.524 8.524 7.676 0.848 RESID 127 (Q): N 121.453 121.453 122.067 -0.614 RESID 127 (Q): HA 4.307 4.307 4.542 -0.235 RESID 127 (Q): C 175.691 175.691 175.773 -0.082 RESID 127 (Q): CA 55.580 55.580 55.869 -0.289 RESID 127 (Q): CB 29.703 29.703 29.795 -0.092 RESID 127 (Q): H 8.356 8.356 8.406 -0.050 RESID 128 (Q): N 122.570 122.570 123.502 -0.932 RESID 128 (Q): HA 4.585 4.585 4.704 -0.119 RESID 128 (Q): CA 53.744 53.744 54.269 -0.525 RESID 128 (Q): CB 28.864 28.864 28.783 0.081 RESID 128 (Q): H 8.348 8.348 8.573 -0.225 RESID 129 (P): HA 4.401 4.401 4.697 -0.296 RESID 129 (P): C 175.988 175.988 176.446 -0.458 RESID 129 (P): CA 63.449 63.449 62.892 0.557 RESID 129 (P): CB 31.957 31.957 32.282 -0.325 N HA C CA CB H RESID 3 (S): -0.598 -0.047 0.049 0.387 -0.402 -0.112 RESID 4 (V): -1.311 0.165 0.748 -1.255 1.128 -0.284 RESID 5 (T): 2.595 0.448 -0.478 -1.357 2.069 0.475 RESID 6 (M): 4.629 ----- ----- 0.212 1.117 0.095 RESID 7 (D): ----- -0.264 ----- 1.703 -0.719 ----- RESID 8 (G): 4.933 ----- ----- 0.674 ----- -0.001 RESID 9 (K): 0.001 -0.364 ----- ----- ----- -0.354 RESID 10 (Q): 1.873 -0.277 ----- 0.562 -0.719 0.010 RESID 11 (Y): 1.255 -0.907 ----- -0.510 1.380 -0.206 RESID 12 (S): 2.099 -0.077 ----- -0.375 -0.601 0.562 RESID 13 (T): -5.703 0.261 ----- -1.375 2.399 0.099 RESID 14 (I): 0.921 ----- ----- ----- ----- 1.248 RESID 15 (E): 5.711 ----- ----- ----- ----- -0.041 RESID 16 (V): 2.104 0.188 ----- -0.402 3.362 0.574 RESID 17 (N): -3.640 0.709 ----- -0.433 0.121 -0.046 RESID 18 (G): ----- ----- ----- ----- ----- 0.708 RESID 19 (Q): 0.689 ----- ----- ----- ----- 0.147 RESID 20 (T): 3.837 -0.269 ----- 2.564 -0.808 -0.019 RESID 21 (Y): 7.391 -0.679 ----- 0.039 4.253 1.094 RESID 22 (L): -7.881 -0.486 ----- 3.063 -1.563 0.683 RESID 24 (P): ----- -0.119 ----- 0.411 0.002 ----- RESID 25 (D): -1.768 -0.177 ----- 0.054 -1.275 -0.249 RESID 26 (N): ----- 0.023 ----- -0.675 -0.313 ----- RESID 27 (G): 0.200 ----- ----- 1.027 ----- -0.400 RESID 28 (S): -0.673 -0.613 ----- 2.607 -1.006 -0.271 RESID 29 (K): -0.741 -0.420 ----- 0.796 -1.303 -0.505 RESID 30 (K): 0.593 -0.066 ----- -0.161 -1.008 -0.288 RESID 31 (R): -2.578 -0.297 ----- 0.504 1.302 -0.016 RESID 32 (V): 2.145 -0.210 ----- -0.122 -1.176 -0.354 RESID 33 (A): -0.996 -0.207 ----- 0.221 -0.290 0.154 RESID 34 (R): -1.667 -0.515 ----- 0.920 -0.372 -0.209 RESID 35 (S): -0.389 -0.068 ----- 0.702 0.106 -0.150 RESID 36 (L): 3.652 -0.894 ----- 1.258 -1.890 -0.047 RESID 37 (D): -1.914 -0.709 ----- 0.713 -1.418 -1.037 RESID 38 (S): -0.994 -0.199 ----- -0.787 0.356 -0.557 RESID 39 (K): -0.270 -0.194 ----- 0.173 -0.904 0.091 RESID 40 (V): 0.576 0.124 ----- -0.457 -0.348 -0.493 RESID 41 (P): ----- -0.168 ----- -0.243 1.619 ----- RESID 42 (Q): -1.434 -0.167 ----- 0.457 -0.640 0.079 RESID 43 (Q): -0.810 -0.287 ----- -0.129 -0.777 -0.285 RESID 44 (T): -1.476 -0.217 ----- -0.288 0.336 -0.010 RESID 45 (L): 1.197 -0.678 ----- 0.884 -1.296 -0.504 RESID 46 (R): -0.890 -0.942 ----- 1.058 -2.109 -0.957 RESID 47 (R): -0.327 ----- ----- ----- ----- -0.949 RESID 48 (G): ----- ----- ----- 0.383 ----- ----- RESID 49 (D): -4.021 -0.044 ----- 0.496 -0.877 0.107 RESID 50 (V): -4.255 -0.529 ----- 0.826 -0.941 -0.257 RESID 51 (L): 1.509 -0.410 ----- 0.482 -1.177 0.230 RESID 52 (M): ----- -0.564 ----- 0.356 -2.479 ----- RESID 53 (Q): 0.104 -0.864 ----- 0.411 -2.115 -0.915 RESID 54 (G): 1.804 ----- ----- 0.324 ----- -0.459 RESID 55 (A): -0.040 -1.058 0.034 -0.125 -0.509 -2.357 RESID 56 (A): -1.628 -1.010 1.293 0.907 -1.487 -1.262 RESID 57 (S): 1.462 0.054 ----- -1.366 0.893 -0.399 RESID 58 (P): ----- -0.408 1.070 -0.007 -0.722 ----- RESID 59 (E): -0.897 -0.236 1.977 0.144 -0.843 -0.032 RESID 60 (L): -0.353 -0.334 1.128 -0.084 -1.037 -0.206 RESID 61 (T): 0.451 -0.153 0.673 -0.103 -0.114 -0.233 RESID 62 (V): -3.441 -0.037 2.254 1.144 -1.450 -0.040 RESID 63 (S): -0.609 -0.215 1.262 0.896 -0.876 0.258 RESID 64 (G): -1.405 ----- ----- -0.414 ----- -0.292 RESID 65 (T): -1.775 -0.220 ----- -0.906 -0.696 0.438 RESID 66 (L): -1.455 0.035 -0.276 -0.692 -1.004 0.110 RESID 67 (L): -2.606 0.387 1.297 -0.591 0.712 -0.241 RESID 68 (V): -4.663 0.566 -0.033 -0.086 -0.417 0.528 RESID 69 (E): -3.079 0.151 -1.560 -0.880 -0.172 -0.535 RESID 70 (A): 1.761 0.034 -0.782 0.292 0.295 0.271 RESID 71 (D): -2.883 -0.118 -1.898 -0.582 -1.581 -0.458 RESID 72 (D): -0.650 0.420 -0.087 0.810 -0.590 -0.023 RESID 73 (A): -0.368 -0.134 1.742 0.476 -0.439 -0.058 RESID 74 (S): 2.825 0.002 0.590 0.537 -0.938 1.027 RESID 75 (A): -0.183 0.069 0.142 0.035 0.847 1.277 RESID 76 (K): -0.025 -0.179 0.595 0.848 0.534 0.565 RESID 77 (A): 1.325 0.079 1.155 0.430 -0.373 0.023 RESID 78 (L): 2.039 -0.068 -0.238 1.030 0.538 0.637 RESID 79 (A): -0.493 -0.211 0.317 0.406 -1.151 0.086 RESID 80 (T): 2.252 -0.206 0.641 0.663 0.095 0.223 RESID 81 (R): 0.704 -0.245 -0.467 0.780 0.350 0.297 RESID 82 (H): -1.760 0.203 -0.997 -0.454 1.156 -0.219 RESID 83 (G): 3.588 ----- 0.672 2.377 ----- -0.022 RESID 84 (L): -0.204 0.246 -1.527 -1.239 2.353 1.336 RESID 85 (N): -0.158 0.274 1.087 -0.283 0.201 0.554 RESID 86 (F): 0.131 -0.039 -1.057 0.696 -0.017 0.257 RESID 87 (K): 0.372 0.253 -0.604 -0.202 -0.202 -0.336 RESID 88 (Q): -4.821 -0.025 11.589 0.094 ----- -0.892 RESID 89 (S): -0.380 0.090 -0.274 -0.412 0.768 0.202 RESID 90 (S): -2.988 -0.009 ----- -0.160 0.392 0.028 RESID 91 (G): 6.731 ----- 0.586 0.998 ----- 0.362 RESID 92 (G): 1.032 ----- ----- -0.530 ----- 0.771 RESID 93 (I): 1.004 -0.308 1.189 -0.445 -2.959 -0.077 RESID 94 (A): 2.185 -0.446 -2.797 0.284 1.838 0.410 RESID 95 (L): -1.397 0.188 -0.919 0.082 2.629 0.328 RESID 96 (L): 0.168 0.154 -2.016 -0.864 1.065 0.557 RESID 97 (E): 0.734 0.178 -0.172 0.237 2.642 0.553 RESID 98 (A): -1.318 0.424 -0.268 -0.950 1.817 0.225 RESID 99 (K): -0.945 ----- ----- ----- ----- 0.459 RESID 100 (P): ----- 0.196 ----- -0.344 1.322 ----- RESID 101 (G): -3.819 ----- 0.160 0.328 ----- 0.419 RESID 102 (T): -1.183 -0.285 ----- 0.252 -0.072 0.073 RESID 103 (D): 2.924 -0.072 -1.225 -0.240 1.326 0.273 RESID 104 (L): 8.806 0.011 0.381 -0.732 0.795 1.029 RESID 105 (N): 0.162 -0.050 1.327 0.170 -0.065 -0.179 RESID 106 (A): 1.201 -0.138 1.946 0.796 -0.860 0.263 RESID 107 (I): -0.745 0.225 -1.149 -1.348 0.211 -0.858 RESID 108 (A): 1.208 -0.145 ----- 0.497 0.131 0.859 RESID 109 (T): 0.705 -0.164 0.431 1.285 0.211 0.609 RESID 110 (K): 4.653 -0.155 1.511 1.781 -0.243 -0.137 RESID 111 (L): 1.245 -0.403 0.289 0.885 -0.975 0.830 RESID 112 (K): 1.005 0.203 2.781 0.514 0.303 -0.050 RESID 113 (S): 2.955 0.128 -0.779 0.579 -0.230 0.147 RESID 114 (E): 1.780 0.108 -0.466 -0.678 -0.915 -0.432 RESID 115 (G): 0.273 ----- 0.032 0.832 ----- 0.314 RESID 116 (V): 1.056 -0.224 0.726 1.647 -1.172 0.356 RESID 117 (N): 0.452 -0.175 -0.071 0.913 -1.413 0.542 RESID 118 (V): 2.589 0.216 -0.709 -0.127 0.176 -0.354 RESID 119 (Q): 3.929 -0.060 0.183 0.084 0.101 0.450 RESID 120 (I): -3.833 0.154 -0.242 1.066 3.767 0.015 RESID 121 (E): 0.129 -0.125 0.963 1.131 -1.601 0.496 RESID 122 (L): 6.588 -0.054 1.558 0.768 -2.439 0.232 RESID 123 (S): 1.379 -0.154 0.480 0.696 1.403 -0.372 RESID 124 (G): 3.203 ----- 0.174 -0.741 ----- 0.413 RESID 125 (A): -1.237 -0.123 1.605 1.140 2.120 -0.120 RESID 126 (E): 1.483 -0.190 1.034 1.353 -0.004 0.848 RESID 127 (Q): -0.614 -0.235 -0.082 -0.289 -0.092 -0.050 RESID 128 (Q): -0.932 -0.119 ----- -0.525 0.081 -0.225 RESID 129 (P): ----- -0.296 -0.458 0.557 -0.325 ----- DATA CS_STAT_INFO N RMS: 2.626 ppm Count: 117 Average Difference: -0.250 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 133 Average Difference: 0.096 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.761 ppm Count: 69 Average Difference: -0.377 +/- 1.732 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 120 Average Difference: -0.255 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 108 Average Difference: 0.059 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 118 Average Difference: -0.051 +/- 0.540 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 120.354 1.842 RESID 2 (E): HA 4.235 4.235 4.627 -0.392 RESID 2 (E): C 175.712 175.712 175.402 0.310 RESID 2 (E): CA 56.632 56.632 55.976 0.656 RESID 2 (E): CB 29.971 29.971 29.936 0.036 RESID 2 (E): H 8.617 8.617 8.466 0.151 RESID 3 (S): N 116.623 116.623 116.261 0.362 RESID 3 (S): HA 4.597 4.597 4.722 -0.125 RESID 3 (S): C 174.294 174.294 174.705 -0.411 RESID 3 (S): CA 58.386 58.386 57.592 0.795 RESID 3 (S): CB 64.039 64.039 65.049 -1.010 RESID 3 (S): H 8.305 8.305 7.819 0.486 RESID 4 (V): N 121.759 121.759 118.367 3.392 RESID 4 (V): HA 4.309 4.309 4.381 -0.072 RESID 4 (V): C 176.177 176.177 175.953 0.224 RESID 4 (V): CA 61.709 61.709 62.480 -0.771 RESID 4 (V): CB 33.355 33.355 32.178 1.177 RESID 4 (V): H 8.303 8.303 8.539 -0.236 RESID 5 (T): N 118.335 118.335 114.703 3.632 RESID 5 (T): HA 4.592 4.592 4.015 0.577 RESID 5 (T): C 173.579 173.579 174.158 -0.579 RESID 5 (T): CA 62.022 62.022 63.102 -1.079 RESID 5 (T): CB 70.047 70.047 68.613 1.434 RESID 5 (T): H 8.319 8.319 8.035 0.284 RESID 6 (M): N 123.858 123.858 120.239 3.619 RESID 6 (M): CA 57.260 57.260 54.556 2.704 RESID 6 (M): CB 33.780 33.780 35.247 -1.467 RESID 6 (M): H 8.035 8.035 7.665 0.370 RESID 7 (D): HA 4.497 4.497 4.705 -0.208 RESID 7 (D): CA 55.150 55.150 54.265 0.885 RESID 7 (D): CB 41.264 41.264 42.257 -0.993 RESID 8 (G): N 114.130 114.130 112.631 1.499 RESID 8 (G): CA 45.613 45.613 45.314 0.299 RESID 8 (G): H 8.386 8.386 8.431 -0.045 RESID 9 (K): N 120.803 120.803 120.425 0.378 RESID 9 (K): HA 4.344 4.344 4.549 -0.205 RESID 9 (K): H 8.021 8.021 8.403 -0.382 RESID 10 (Q): N 120.522 120.522 121.426 -0.904 RESID 10 (Q): HA 4.467 4.467 4.515 -0.048 RESID 10 (Q): CA 55.281 55.281 55.297 -0.016 RESID 10 (Q): CB 30.410 30.410 30.040 0.370 RESID 10 (Q): H 8.246 8.246 8.475 -0.229 RESID 11 (Y): N 121.213 121.213 122.718 -1.505 RESID 11 (Y): HA 4.299 4.299 5.019 -0.720 RESID 11 (Y): CA 56.949 56.949 58.580 -1.631 RESID 11 (Y): CB 43.274 43.274 39.768 3.506 RESID 11 (Y): H 8.873 8.873 8.658 0.215 RESID 12 (S): N 117.406 117.406 118.600 -1.194 RESID 12 (S): HA 4.715 4.715 4.689 0.026 RESID 12 (S): CA 57.374 57.374 57.683 -0.309 RESID 12 (S): CB 63.946 63.946 64.888 -0.942 RESID 12 (S): H 9.047 9.047 7.851 1.196 RESID 13 (T): N 112.091 112.091 117.806 -5.715 RESID 13 (T): HA 4.929 4.929 4.695 0.234 RESID 13 (T): CA 60.716 60.716 62.287 -1.571 RESID 13 (T): CB 71.808 71.808 69.531 2.277 RESID 13 (T): H 8.235 8.235 8.272 -0.037 RESID 14 (I): N 120.891 120.891 123.971 -3.080 RESID 14 (I): H 9.108 9.108 8.172 0.936 RESID 15 (E): N 127.598 127.598 128.517 -0.919 RESID 15 (E): H 8.300 8.300 8.444 -0.144 RESID 16 (V): N 126.224 126.224 122.802 3.422 RESID 16 (V): HA 4.284 4.284 4.122 0.162 RESID 16 (V): CA 61.835 61.835 61.398 0.437 RESID 16 (V): CB 34.896 34.896 34.212 0.684 RESID 16 (V): H 9.320 9.320 7.941 1.379 RESID 17 (N): N 123.394 123.394 122.368 1.026 RESID 17 (N): HA 5.164 5.164 4.602 0.562 RESID 17 (N): CA 53.549 53.549 53.454 0.095 RESID 17 (N): CB 37.215 37.215 37.547 -0.332 RESID 17 (N): H 9.310 9.310 8.529 0.781 RESID 18 (G): H 9.024 9.024 8.226 0.798 RESID 19 (Q): N 119.994 119.994 118.975 1.019 RESID 19 (Q): H 7.990 7.990 8.072 -0.082 RESID 20 (T): N 117.472 117.472 112.700 4.772 RESID 20 (T): HA 4.384 4.384 4.630 -0.245 RESID 20 (T): CA 63.334 63.334 61.606 1.728 RESID 20 (T): CB 69.401 69.401 70.487 -1.086 RESID 20 (T): H 8.401 8.401 8.309 0.092 RESID 21 (Y): N 126.847 126.847 122.328 4.519 RESID 21 (Y): HA 4.162 4.162 4.604 -0.442 RESID 21 (Y): CA 57.487 57.487 57.767 -0.280 RESID 21 (Y): CB 43.330 43.330 39.541 3.789 RESID 21 (Y): H 9.367 9.367 8.630 0.737 RESID 22 (L): N 118.537 118.537 127.597 -9.060 RESID 22 (L): HA 4.192 4.192 4.780 -0.589 RESID 22 (L): CA 56.922 56.922 54.270 2.652 RESID 22 (L): CB 43.212 43.212 44.589 -1.377 RESID 22 (L): H 9.060 9.060 8.096 0.964 RESID 24 (P): HA 4.391 4.391 4.571 -0.180 RESID 24 (P): CA 63.334 63.334 63.054 0.280 RESID 24 (P): CB 32.140 32.140 32.260 -0.120 RESID 25 (D): N 121.554 121.554 121.752 -0.198 RESID 25 (D): HA 4.592 4.592 4.763 -0.171 RESID 25 (D): CA 54.308 54.308 54.464 -0.156 RESID 25 (D): CB 41.087 41.087 41.713 -0.626 RESID 25 (D): H 8.324 8.324 8.538 -0.214 RESID 26 (N): HA 4.739 4.739 5.055 -0.316 RESID 26 (N): CA 52.656 52.656 52.928 -0.272 RESID 26 (N): CB 39.132 39.132 39.885 -0.753 RESID 27 (G): N 109.206 109.206 109.326 -0.120 RESID 27 (G): CA 45.414 45.414 44.720 0.694 RESID 27 (G): H 8.494 8.494 8.692 -0.198 RESID 28 (S): N 116.238 116.238 116.296 -0.058 RESID 28 (S): HA 4.384 4.384 4.707 -0.323 RESID 28 (S): CA 60.226 60.226 57.829 2.397 RESID 28 (S): CB 63.818 63.818 64.394 -0.576 RESID 28 (S): H 8.372 8.372 8.502 -0.130 RESID 29 (K): N 121.905 121.905 124.402 -2.497 RESID 29 (K): HA 4.331 4.331 4.469 -0.138 RESID 29 (K): CA 56.353 56.353 56.137 0.216 RESID 29 (K): CB 33.347 33.347 33.673 -0.327 RESID 29 (K): H 8.027 8.027 8.455 -0.428 RESID 30 (K): N 122.663 122.663 124.717 -2.054 RESID 30 (K): HA 4.294 4.294 4.436 -0.142 RESID 30 (K): CA 56.214 56.214 55.973 0.241 RESID 30 (K): CB 33.171 33.171 33.560 -0.389 RESID 30 (K): H 8.223 8.223 8.815 -0.592 RESID 31 (R): N 123.469 123.469 123.869 -0.400 RESID 31 (R): HA 4.355 4.355 4.543 -0.188 RESID 31 (R): CA 56.295 56.295 55.473 0.822 RESID 31 (R): CB 31.854 31.854 30.942 0.912 RESID 31 (R): H 8.404 8.404 8.341 0.063 RESID 32 (V): N 122.456 122.456 118.603 3.853 RESID 32 (V): HA 4.243 4.243 4.458 -0.215 RESID 32 (V): CA 62.316 62.316 62.398 -0.082 RESID 32 (V): CB 32.863 32.863 33.035 -0.172 RESID 32 (V): H 8.214 8.214 8.334 -0.120 RESID 33 (A): N 127.685 127.685 129.864 -2.179 RESID 33 (A): HA 4.302 4.302 4.494 -0.192 RESID 33 (A): CA 52.617 52.617 51.907 0.710 RESID 33 (A): CB 19.308 19.308 19.758 -0.450 RESID 33 (A): H 8.374 8.374 8.373 0.001 RESID 34 (R): N 119.922 119.922 122.786 -2.864 RESID 34 (R): HA 4.323 4.323 4.902 -0.579 RESID 34 (R): CA 56.820 56.820 55.838 0.982 RESID 34 (R): CB 30.160 30.160 31.527 -1.367 RESID 34 (R): H 8.652 8.652 8.790 -0.138 RESID 35 (S): N 116.881 116.881 119.851 -2.970 RESID 35 (S): HA 4.543 4.543 4.710 -0.167 RESID 35 (S): CA 58.440 58.440 57.800 0.640 RESID 35 (S): CB 64.094 64.094 64.154 -0.060 RESID 35 (S): H 8.359 8.359 8.857 -0.498 RESID 36 (L): N 124.595 124.595 127.257 -2.662 RESID 36 (L): HA 4.373 4.373 4.589 -0.216 RESID 36 (L): CA 55.594 55.594 56.486 -0.892 RESID 36 (L): CB 42.278 42.278 42.725 -0.447 RESID 36 (L): H 8.546 8.546 8.328 0.218 RESID 37 (D): N 119.422 119.422 124.087 -4.665 RESID 37 (D): HA 4.592 4.592 4.751 -0.159 RESID 37 (D): CA 54.308 54.308 54.759 -0.451 RESID 37 (D): CB 41.182 41.182 41.688 -0.506 RESID 37 (D): H 8.186 8.186 8.305 -0.119 RESID 38 (S): N 116.413 116.413 118.458 -2.045 RESID 38 (S): HA 4.450 4.450 4.829 -0.379 RESID 38 (S): CA 58.499 58.499 57.730 0.769 RESID 38 (S): CB 63.818 63.818 63.484 0.334 RESID 38 (S): H 8.177 8.177 8.376 -0.199 RESID 39 (K): N 123.095 123.095 126.070 -2.975 RESID 39 (K): HA 4.337 4.337 4.658 -0.321 RESID 39 (K): CA 56.679 56.679 55.530 1.149 RESID 39 (K): CB 32.232 32.232 34.267 -2.034 RESID 39 (K): H 8.379 8.379 8.476 -0.097 RESID 40 (V): N 122.475 122.475 123.305 -0.830 RESID 40 (V): HA 4.388 4.388 4.349 0.039 RESID 40 (V): CA 60.161 60.161 61.903 -1.742 RESID 40 (V): CB 32.615 32.615 33.750 -1.135 RESID 40 (V): H 8.069 8.069 8.619 -0.550 RESID 41 (P): HA 4.421 4.421 4.555 -0.134 RESID 41 (P): CA 62.758 62.758 63.155 -0.397 RESID 41 (P): CB 32.307 32.307 30.102 2.205 RESID 42 (Q): N 121.230 121.230 120.488 0.742 RESID 42 (Q): HA 4.279 4.279 4.510 -0.231 RESID 42 (Q): CA 56.028 56.028 55.482 0.546 RESID 42 (Q): CB 29.719 29.719 30.225 -0.506 RESID 42 (Q): H 8.482 8.482 8.469 0.013 RESID 43 (Q): N 121.831 121.831 122.576 -0.745 RESID 43 (Q): HA 4.389 4.389 4.745 -0.356 RESID 43 (Q): CA 55.924 55.924 55.999 -0.075 RESID 43 (Q): CB 29.529 29.529 30.516 -0.987 RESID 43 (Q): H 8.506 8.506 8.880 -0.374 RESID 44 (T): N 116.251 116.251 118.765 -2.514 RESID 44 (T): HA 4.302 4.302 4.752 -0.450 RESID 44 (T): CA 61.922 61.922 61.981 -0.059 RESID 44 (T): CB 69.811 69.811 70.062 -0.251 RESID 44 (T): H 8.231 8.231 8.634 -0.403 RESID 45 (L): N 125.046 125.046 126.898 -1.852 RESID 45 (L): HA 4.498 4.498 4.874 -0.376 RESID 45 (L): CA 55.107 55.107 54.885 0.222 RESID 45 (L): CB 42.812 42.812 43.045 -0.233 RESID 45 (L): H 8.257 8.257 8.889 -0.632 RESID 46 (R): N 120.522 120.522 123.759 -3.237 RESID 46 (R): HA 4.233 4.233 5.115 -0.882 RESID 46 (R): CA 56.464 56.464 55.328 1.136 RESID 46 (R): CB 29.971 29.971 32.010 -2.039 RESID 46 (R): H 8.007 8.007 8.597 -0.590 RESID 47 (R): N 121.010 121.010 121.113 -0.103 RESID 47 (R): H 8.324 8.324 9.307 -0.983 RESID 48 (G): CA 45.340 45.340 44.411 0.929 RESID 49 (D): N 120.513 120.513 123.438 -2.925 RESID 49 (D): HA 4.619 4.619 4.794 -0.175 RESID 49 (D): CA 54.330 54.330 54.324 0.006 RESID 49 (D): CB 41.163 41.163 42.152 -0.989 RESID 49 (D): H 8.225 8.225 8.200 0.025 RESID 50 (V): N 119.718 119.718 122.596 -2.878 RESID 50 (V): HA 4.072 4.072 4.493 -0.421 RESID 50 (V): CA 62.402 62.402 61.810 0.591 RESID 50 (V): CB 32.794 32.794 33.948 -1.154 RESID 50 (V): H 8.024 8.024 8.202 -0.178 RESID 51 (L): N 125.249 125.249 127.754 -2.505 RESID 51 (L): HA 4.346 4.346 4.633 -0.287 RESID 51 (L): CA 55.370 55.370 55.481 -0.111 RESID 51 (L): CB 42.379 42.379 43.390 -1.011 RESID 51 (L): H 8.305 8.305 8.229 0.076 RESID 52 (M): HA 4.458 4.458 4.687 -0.229 RESID 52 (M): CA 55.417 55.417 56.058 -0.641 RESID 52 (M): CB 32.264 32.264 33.439 -1.175 RESID 53 (Q): N 121.447 121.447 123.703 -2.256 RESID 53 (Q): HA 4.307 4.307 4.718 -0.411 RESID 53 (Q): CA 56.214 56.214 55.442 0.772 RESID 53 (Q): CB 29.697 29.697 30.922 -1.225 RESID 53 (Q): H 8.373 8.373 8.699 -0.326 RESID 54 (G): N 110.484 110.484 109.670 0.814 RESID 54 (G): CA 45.250 45.250 44.778 0.472 RESID 54 (G): H 8.456 8.456 8.404 0.052 RESID 55 (A): N 123.673 123.673 123.650 0.023 RESID 55 (A): HA 4.307 4.307 4.568 -0.261 RESID 55 (A): C 177.397 177.397 176.275 1.122 RESID 55 (A): CA 52.617 52.617 51.313 1.304 RESID 55 (A): CB 19.308 19.308 20.124 -0.816 RESID 55 (A): H 8.113 8.113 8.065 0.048 RESID 56 (A): N 123.295 123.295 123.315 -0.020 RESID 56 (A): HA 4.303 4.303 5.069 -0.766 RESID 56 (A): C 177.446 177.446 176.113 1.333 RESID 56 (A): CA 52.433 52.433 51.631 0.802 RESID 56 (A): CB 19.308 19.308 20.255 -0.947 RESID 56 (A): H 8.297 8.297 8.884 -0.587 RESID 57 (S): N 116.534 116.534 117.601 -1.067 RESID 57 (S): HA 4.737 4.737 4.592 0.145 RESID 57 (S): CA 56.332 56.332 57.727 -1.395 RESID 57 (S): CB 63.567 63.567 62.898 0.669 RESID 57 (S): H 8.258 8.258 8.665 -0.407 RESID 58 (P): HA 4.402 4.402 4.869 -0.467 RESID 58 (P): C 176.874 176.874 175.900 0.974 RESID 58 (P): CA 63.357 63.357 63.404 -0.047 RESID 58 (P): CB 32.035 32.035 33.042 -1.007 RESID 59 (E): N 120.545 120.545 119.334 1.211 RESID 59 (E): HA 4.236 4.236 4.806 -0.570 RESID 59 (E): C 176.383 176.383 174.452 1.931 RESID 59 (E): CA 56.575 56.575 55.648 0.927 RESID 59 (E): CB 30.103 30.103 31.384 -1.281 RESID 59 (E): H 8.556 8.556 8.671 -0.115 RESID 60 (L): N 122.946 122.946 120.287 2.659 RESID 60 (L): HA 4.444 4.444 4.751 -0.307 RESID 60 (L): C 177.201 177.201 175.045 2.156 RESID 60 (L): CA 55.120 55.120 55.782 -0.662 RESID 60 (L): CB 42.288 42.288 43.566 -1.278 RESID 60 (L): H 8.205 8.205 8.502 -0.297 RESID 61 (T): N 115.168 115.168 116.993 -1.825 RESID 61 (T): HA 4.380 4.380 4.610 -0.230 RESID 61 (T): C 174.201 174.201 173.268 0.933 RESID 61 (T): CA 61.792 61.792 62.926 -1.134 RESID 61 (T): CB 69.770 69.770 69.392 0.378 RESID 61 (T): H 8.149 8.149 8.325 -0.176 RESID 62 (V): N 121.650 121.650 125.967 -4.317 RESID 62 (V): HA 4.319 4.319 4.408 -0.089 RESID 62 (V): C 175.921 175.921 174.051 1.870 RESID 62 (V): CA 61.709 61.709 61.656 0.054 RESID 62 (V): CB 33.355 33.355 35.353 -1.998 RESID 62 (V): H 8.091 8.091 7.892 0.199 RESID 63 (S): N 120.076 120.076 119.887 0.189 RESID 63 (S): HA 4.542 4.542 4.665 -0.123 RESID 63 (S): C 174.254 174.254 173.665 0.589 RESID 63 (S): CA 58.375 58.375 58.045 0.330 RESID 63 (S): CB 64.196 64.196 65.186 -0.990 RESID 63 (S): H 8.524 8.524 8.436 0.088 RESID 64 (G): N 109.912 109.912 110.646 -0.734 RESID 64 (G): CA 45.384 45.384 45.861 -0.477 RESID 64 (G): H 8.255 8.255 8.493 -0.238 RESID 65 (T): N 114.200 114.200 115.899 -1.699 RESID 65 (T): HA 4.929 4.929 5.151 -0.222 RESID 65 (T): CA 60.826 60.826 61.377 -0.551 RESID 65 (T): CB 71.805 71.805 72.341 -0.536 RESID 65 (T): H 8.468 8.468 7.925 0.543 RESID 66 (L): N 122.673 122.673 122.356 0.317 RESID 66 (L): HA 4.921 4.921 4.756 0.165 RESID 66 (L): C 174.364 174.364 174.344 0.020 RESID 66 (L): CA 53.410 53.410 54.644 -1.234 RESID 66 (L): CB 44.450 44.450 46.016 -1.565 RESID 66 (L): H 9.054 9.054 8.819 0.235 RESID 67 (L): N 124.219 124.219 125.991 -1.772 RESID 67 (L): HA 5.208 5.208 4.825 0.383 RESID 67 (L): C 177.107 177.107 175.873 1.234 RESID 67 (L): CA 53.773 53.773 54.083 -0.310 RESID 67 (L): CB 42.206 42.206 41.446 0.760 RESID 67 (L): H 8.927 8.927 9.012 -0.085 RESID 68 (V): N 121.113 121.113 124.569 -3.456 RESID 68 (V): HA 4.856 4.856 4.265 0.591 RESID 68 (V): C 174.079 174.079 174.434 -0.355 RESID 68 (V): CA 59.858 59.858 59.907 -0.049 RESID 68 (V): CB 35.015 35.015 34.481 0.534 RESID 68 (V): H 9.345 9.345 8.746 0.599 RESID 69 (E): N 127.682 127.682 130.132 -2.450 RESID 69 (E): HA 4.899 4.899 4.615 0.284 RESID 69 (E): C 173.485 173.485 174.767 -1.282 RESID 69 (E): CA 55.347 55.347 56.009 -0.662 RESID 69 (E): CB 28.971 28.971 27.919 1.052 RESID 69 (E): H 8.110 8.110 8.643 -0.533 RESID 70 (A): N 130.042 130.042 127.821 2.221 RESID 70 (A): HA 4.564 4.564 4.570 -0.006 RESID 70 (A): C 174.853 174.853 175.590 -0.737 RESID 70 (A): CA 51.704 51.704 51.420 0.284 RESID 70 (A): CB 21.431 21.431 21.162 0.269 RESID 70 (A): H 7.991 7.991 7.657 0.334 RESID 71 (D): N 117.021 117.021 119.838 -2.817 RESID 71 (D): HA 4.580 4.580 4.684 -0.104 RESID 71 (D): C 175.160 175.160 176.729 -1.569 RESID 71 (D): CA 53.043 53.043 53.585 -0.542 RESID 71 (D): CB 40.922 40.922 42.713 -1.791 RESID 71 (D): H 8.025 8.025 8.376 -0.351 RESID 72 (D): N 119.867 119.867 120.520 -0.653 RESID 72 (D): HA 4.123 4.123 3.638 0.485 RESID 72 (D): C 177.598 177.598 177.360 0.238 RESID 72 (D): CA 58.457 58.457 57.184 1.273 RESID 72 (D): CB 39.989 39.989 40.884 -0.895 RESID 72 (D): H 8.644 8.644 8.557 0.087 RESID 73 (A): N 120.735 120.735 120.069 0.666 RESID 73 (A): HA 3.952 3.952 4.067 -0.115 RESID 73 (A): C 181.711 181.711 180.094 1.617 RESID 73 (A): CA 55.357 55.357 54.878 0.479 RESID 73 (A): CB 17.821 17.821 18.257 -0.436 RESID 73 (A): H 8.212 8.212 8.350 -0.138 RESID 74 (S): N 116.971 116.971 114.214 2.757 RESID 74 (S): HA 4.207 4.207 4.255 -0.048 RESID 74 (S): C 176.918 176.918 176.043 0.875 RESID 74 (S): CA 61.632 61.632 60.653 0.979 RESID 74 (S): CB 62.233 62.233 63.287 -1.054 RESID 74 (S): H 8.376 8.376 7.446 0.930 RESID 75 (A): N 124.844 124.844 125.540 -0.696 RESID 75 (A): HA 3.822 3.822 3.747 0.075 RESID 75 (A): C 179.160 179.160 178.971 0.189 RESID 75 (A): CA 55.301 55.301 55.172 0.129 RESID 75 (A): CB 18.512 18.512 17.586 0.926 RESID 75 (A): H 9.121 9.121 7.915 1.206 RESID 76 (K): N 117.821 117.821 117.780 0.041 RESID 76 (K): HA 3.805 3.805 4.008 -0.203 RESID 76 (K): C 179.175 179.175 178.549 0.626 RESID 76 (K): CA 60.138 60.138 59.305 0.833 RESID 76 (K): CB 32.362 32.362 31.845 0.517 RESID 76 (K): H 8.306 8.306 7.899 0.407 RESID 77 (A): N 122.703 122.703 121.220 1.483 RESID 77 (A): HA 4.190 4.190 4.144 0.046 RESID 77 (A): C 180.868 180.868 179.645 1.223 RESID 77 (A): CA 55.152 55.152 54.637 0.515 RESID 77 (A): CB 17.832 17.832 18.260 -0.428 RESID 77 (A): H 7.584 7.584 7.655 -0.071 RESID 78 (L): N 120.574 120.574 118.612 1.962 RESID 78 (L): HA 4.036 4.036 4.148 -0.112 RESID 78 (L): C 178.870 178.870 179.099 -0.229 RESID 78 (L): CA 57.888 57.888 56.911 0.977 RESID 78 (L): CB 42.479 42.479 41.980 0.499 RESID 78 (L): H 8.338 8.338 7.681 0.657 RESID 79 (A): N 121.156 121.156 121.860 -0.704 RESID 79 (A): HA 3.895 3.895 4.102 -0.207 RESID 79 (A): C 179.393 179.393 178.998 0.395 RESID 79 (A): CA 55.760 55.760 55.265 0.495 RESID 79 (A): CB 17.256 17.256 18.538 -1.282 RESID 79 (A): H 8.491 8.491 8.457 0.034 RESID 80 (T): N 114.097 114.097 112.004 2.093 RESID 80 (T): HA 4.048 4.048 4.204 -0.156 RESID 80 (T): C 177.034 177.034 176.381 0.653 RESID 80 (T): CA 66.139 66.139 65.375 0.764 RESID 80 (T): CB 69.243 69.243 69.144 0.099 RESID 80 (T): H 8.111 8.111 7.779 0.332 RESID 81 (R): N 121.321 121.321 120.202 1.119 RESID 81 (R): HA 3.943 3.943 4.170 -0.227 RESID 81 (R): C 177.546 177.546 177.943 -0.397 RESID 81 (R): CA 59.040 59.040 58.401 0.639 RESID 81 (R): CB 30.723 30.723 30.478 0.245 RESID 81 (R): H 7.893 7.893 7.530 0.363 RESID 82 (H): N 113.320 113.320 114.942 -1.622 RESID 82 (H): HA 4.709 4.709 4.462 0.247 RESID 82 (H): C 174.918 174.918 175.542 -0.624 RESID 82 (H): CA 56.162 56.162 57.157 -0.995 RESID 82 (H): CB 31.508 31.508 30.278 1.230 RESID 82 (H): H 7.684 7.684 7.943 -0.259 RESID 83 (G): N 109.763 109.763 105.216 4.547 RESID 83 (G): C 174.866 174.866 174.226 0.640 RESID 83 (G): CA 47.277 47.277 44.951 2.326 RESID 83 (G): H 7.707 7.707 7.651 0.056 RESID 84 (L): N 119.225 119.225 119.346 -0.121 RESID 84 (L): HA 4.834 4.834 4.541 0.293 RESID 84 (L): C 174.880 174.880 176.339 -1.459 RESID 84 (L): CA 52.869 52.869 54.093 -1.224 RESID 84 (L): CB 45.083 45.083 42.686 2.397 RESID 84 (L): H 8.672 8.672 7.334 1.338 RESID 85 (N): N 117.042 117.042 117.201 -0.159 RESID 85 (N): HA 5.168 5.168 4.902 0.266 RESID 85 (N): C 175.212 175.212 174.069 1.143 RESID 85 (N): CA 51.858 51.858 52.121 -0.263 RESID 85 (N): CB 40.882 40.882 40.795 0.087 RESID 85 (N): H 8.955 8.955 8.395 0.560 RESID 86 (F): N 126.957 126.957 126.974 -0.017 RESID 86 (F): HA 4.441 4.441 4.526 -0.085 RESID 86 (F): C 173.744 173.744 174.917 -1.173 RESID 86 (F): CA 58.606 58.606 57.603 1.003 RESID 86 (F): CB 39.064 39.064 38.973 0.091 RESID 86 (F): H 9.221 9.221 8.966 0.255 RESID 87 (K): N 129.305 129.305 127.191 2.114 RESID 87 (K): HA 4.351 4.351 4.171 0.180 RESID 87 (K): C 175.203 175.203 175.738 -0.535 RESID 87 (K): CA 56.697 56.697 56.844 -0.147 RESID 87 (K): CB 33.574 33.574 33.428 0.146 RESID 87 (K): H 8.397 8.397 8.831 -0.434 RESID 88 (Q): N 110.785 110.785 115.185 -4.400 RESID 88 (Q): HA 4.391 4.391 4.388 0.003 RESID 88 (Q): C 185.308 185.308 173.793 11.515 RESID 88 (Q): CA 54.753 54.753 54.529 0.224 RESID 88 (Q): H 6.855 6.855 7.898 -1.043 RESID 89 (S): N 113.927 113.927 114.607 -0.680 RESID 89 (S): HA 5.298 5.298 5.177 0.121 RESID 89 (S): C 173.757 173.757 174.300 -0.543 RESID 89 (S): CA 56.776 56.776 57.039 -0.263 RESID 89 (S): CB 67.417 67.417 65.880 1.537 RESID 89 (S): H 8.718 8.718 8.484 0.234 RESID 90 (S): N 114.246 114.246 119.323 -5.077 RESID 90 (S): HA 4.597 4.597 4.593 0.004 RESID 90 (S): CA 58.356 58.356 57.858 0.497 RESID 90 (S): CB 63.952 63.952 63.065 0.887 RESID 90 (S): H 8.479 8.479 8.828 -0.349 RESID 91 (G): N 116.101 116.101 110.666 5.435 RESID 91 (G): C 174.853 174.853 174.651 0.202 RESID 91 (G): CA 47.155 47.155 45.026 2.129 RESID 91 (G): H 8.490 8.490 8.248 0.242 RESID 92 (G): N 107.199 107.199 108.170 -0.971 RESID 92 (G): CA 44.666 44.666 45.175 -0.509 RESID 92 (G): H 8.914 8.914 8.180 0.734 RESID 93 (I): N 118.958 118.958 115.504 3.454 RESID 93 (I): HA 4.738 4.738 5.002 -0.264 RESID 93 (I): C 175.050 175.050 173.532 1.518 RESID 93 (I): CA 58.535 58.535 59.915 -1.380 RESID 93 (I): CB 38.109 38.109 41.082 -2.973 RESID 93 (I): H 7.540 7.540 7.535 0.005 RESID 94 (A): N 131.032 131.032 128.792 2.240 RESID 94 (A): HA 4.728 4.728 5.213 -0.485 RESID 94 (A): C 174.512 174.512 177.452 -2.940 RESID 94 (A): CA 50.438 50.438 50.288 0.150 RESID 94 (A): CB 21.812 21.812 20.044 1.768 RESID 94 (A): H 9.561 9.561 9.139 0.422 RESID 95 (L): N 123.066 123.066 124.443 -1.377 RESID 95 (L): HA 4.963 4.963 4.843 0.120 RESID 95 (L): C 174.922 174.922 176.107 -1.185 RESID 95 (L): CA 54.515 54.515 54.417 0.098 RESID 95 (L): CB 43.205 43.205 40.438 2.767 RESID 95 (L): H 8.641 8.641 8.156 0.485 RESID 96 (L): N 124.843 124.843 124.842 0.001 RESID 96 (L): HA 5.171 5.171 4.930 0.241 RESID 96 (L): C 175.059 175.059 177.080 -2.021 RESID 96 (L): CA 52.639 52.639 53.822 -1.183 RESID 96 (L): CB 44.269 44.269 42.803 1.466 RESID 96 (L): H 9.235 9.235 8.862 0.373 RESID 97 (E): N 121.306 121.306 120.855 0.451 RESID 97 (E): HA 4.859 4.859 4.643 0.216 RESID 97 (E): C 175.343 175.343 175.520 -0.177 RESID 97 (E): CA 55.091 55.091 54.972 0.119 RESID 97 (E): CB 33.415 33.415 31.009 2.406 RESID 97 (E): H 9.113 9.113 8.513 0.600 RESID 98 (A): N 126.658 126.658 127.771 -1.113 RESID 98 (A): HA 4.774 4.774 4.343 0.431 RESID 98 (A): C 176.880 176.880 177.152 -0.272 RESID 98 (A): CA 50.595 50.595 51.606 -1.011 RESID 98 (A): CB 21.383 21.383 19.610 1.773 RESID 98 (A): H 8.731 8.731 8.535 0.196 RESID 99 (K): N 121.674 121.674 122.847 -1.173 RESID 99 (K): H 8.636 8.636 8.248 0.388 RESID 100 (P): HA 4.462 4.462 4.262 0.200 RESID 100 (P): CA 63.488 63.488 63.848 -0.360 RESID 100 (P): CB 32.186 32.186 30.895 1.290 RESID 101 (G): N 110.695 110.695 114.254 -3.559 RESID 101 (G): C 174.676 174.676 174.379 0.297 RESID 101 (G): CA 45.183 45.183 44.872 0.311 RESID 101 (G): H 8.709 8.709 8.393 0.316 RESID 102 (T): N 116.771 116.771 118.757 -1.986 RESID 102 (T): HA 4.134 4.134 4.400 -0.266 RESID 102 (T): CA 62.998 62.998 63.023 -0.025 RESID 102 (T): CB 69.736 69.736 69.755 -0.019 RESID 102 (T): H 7.652 7.652 7.614 0.038 RESID 103 (D): N 125.950 125.950 127.762 -1.812 RESID 103 (D): HA 4.704 4.704 4.802 -0.098 RESID 103 (D): C 175.907 175.907 177.178 -1.271 RESID 103 (D): CA 52.747 52.747 54.133 -1.386 RESID 103 (D): CB 39.987 39.987 39.251 0.736 RESID 103 (D): H 8.849 8.849 8.775 0.074 RESID 104 (L): N 127.195 127.195 120.187 7.008 RESID 104 (L): HA 3.871 3.871 3.862 0.009 RESID 104 (L): C 178.528 178.528 177.934 0.594 RESID 104 (L): CA 57.428 57.428 58.247 -0.819 RESID 104 (L): CB 42.182 42.182 41.446 0.736 RESID 104 (L): H 8.464 8.464 7.629 0.835 RESID 105 (N): N 116.748 116.748 117.245 -0.497 RESID 105 (N): HA 4.337 4.337 4.325 0.012 RESID 105 (N): C 177.999 177.999 176.942 1.057 RESID 105 (N): CA 56.542 56.542 55.980 0.562 RESID 105 (N): CB 38.225 38.225 37.605 0.620 RESID 105 (N): H 8.225 8.225 8.383 -0.158 RESID 106 (A): N 123.704 123.704 121.571 2.133 RESID 106 (A): HA 4.086 4.086 4.150 -0.064 RESID 106 (A): C 181.021 181.021 180.153 0.868 RESID 106 (A): CA 54.884 54.884 54.310 0.574 RESID 106 (A): CB 17.983 17.983 18.528 -0.545 RESID 106 (A): H 7.810 7.810 7.488 0.322 RESID 107 (I): N 118.676 118.676 120.016 -1.340 RESID 107 (I): HA 3.654 3.654 3.552 0.102 RESID 107 (I): C 177.324 177.324 178.077 -0.753 RESID 107 (I): CA 63.835 63.835 64.843 -1.008 RESID 107 (I): CB 37.607 37.607 37.378 0.229 RESID 107 (I): H 7.582 7.582 7.543 0.039 RESID 108 (A): N 122.550 122.550 121.194 1.356 RESID 108 (A): HA 3.801 3.801 3.959 -0.158 RESID 108 (A): CA 56.078 56.078 55.270 0.808 RESID 108 (A): CB 17.937 17.937 17.860 0.077 RESID 108 (A): H 8.551 8.551 7.817 0.734 RESID 109 (T): N 113.975 113.975 112.817 1.158 RESID 109 (T): HA 3.806 3.806 4.111 -0.305 RESID 109 (T): C 176.632 176.632 176.502 0.130 RESID 109 (T): CA 67.362 67.362 65.992 1.370 RESID 109 (T): CB 68.554 68.554 68.679 -0.125 RESID 109 (T): H 8.197 8.197 7.556 0.641 RESID 110 (K): N 123.603 123.603 121.117 2.486 RESID 110 (K): HA 4.077 4.077 4.269 -0.192 RESID 110 (K): C 179.640 179.640 178.197 1.443 RESID 110 (K): CA 59.365 59.365 57.699 1.666 RESID 110 (K): CB 32.071 32.071 32.181 -0.110 RESID 110 (K): H 7.656 7.656 8.006 -0.350 RESID 111 (L): N 120.492 120.492 119.061 1.431 RESID 111 (L): HA 3.857 3.857 4.262 -0.405 RESID 111 (L): C 179.289 179.289 179.028 0.261 RESID 111 (L): CA 58.115 58.115 57.596 0.519 RESID 111 (L): CB 41.115 41.115 41.887 -0.772 RESID 111 (L): H 8.441 8.441 7.509 0.932 RESID 112 (K): N 120.305 120.305 118.157 2.148 RESID 112 (K): HA 4.441 4.441 4.231 0.210 RESID 112 (K): C 181.574 181.574 178.733 2.841 RESID 112 (K): CA 59.611 59.611 58.843 0.768 RESID 112 (K): CB 32.293 32.293 31.992 0.301 RESID 112 (K): H 8.452 8.452 8.114 0.338 RESID 113 (S): N 116.992 116.992 114.138 2.854 RESID 113 (S): HA 4.389 4.389 4.258 0.131 RESID 113 (S): C 175.200 175.200 175.858 -0.658 RESID 113 (S): CA 61.260 61.260 60.765 0.495 RESID 113 (S): CB 62.863 62.863 63.130 -0.267 RESID 113 (S): H 7.995 7.995 7.797 0.198 RESID 114 (E): N 120.677 120.677 118.573 2.104 RESID 114 (E): HA 4.431 4.431 4.375 0.056 RESID 114 (E): C 176.506 176.506 177.050 -0.544 RESID 114 (E): CA 56.312 56.312 56.434 -0.121 RESID 114 (E): CB 29.397 29.397 30.749 -1.352 RESID 114 (E): H 7.577 7.577 7.777 -0.200 RESID 115 (G): N 107.383 107.383 107.915 -0.532 RESID 115 (G): C 174.019 174.019 173.551 0.468 RESID 115 (G): CA 45.498 45.498 44.707 0.791 RESID 115 (G): H 7.947 7.947 7.673 0.274 RESID 116 (V): N 121.389 121.389 120.554 0.835 RESID 116 (V): HA 4.132 4.132 4.141 -0.009 RESID 116 (V): C 175.092 175.092 174.889 0.203 RESID 116 (V): CA 61.077 61.077 61.036 0.041 RESID 116 (V): CB 33.043 33.043 32.588 0.455 RESID 116 (V): H 7.704 7.704 7.541 0.163 RESID 117 (N): N 125.670 125.670 127.688 -2.018 RESID 117 (N): HA 4.794 4.794 4.754 0.040 RESID 117 (N): C 173.847 173.847 174.150 -0.303 RESID 117 (N): CA 53.204 53.204 53.404 -0.201 RESID 117 (N): CB 38.001 38.001 38.544 -0.543 RESID 117 (N): H 9.161 9.161 8.716 0.445 RESID 118 (V): N 121.648 121.648 118.437 3.211 RESID 118 (V): HA 5.273 5.273 4.971 0.302 RESID 118 (V): C 173.553 173.553 174.544 -0.991 RESID 118 (V): CA 58.505 58.505 59.532 -1.027 RESID 118 (V): CB 35.089 35.089 35.203 -0.113 RESID 118 (V): H 7.811 7.811 7.806 0.005 RESID 119 (Q): N 124.298 124.298 121.010 3.288 RESID 119 (Q): HA 4.653 4.653 4.673 -0.020 RESID 119 (Q): C 174.263 174.263 174.726 -0.463 RESID 119 (Q): CA 54.243 54.243 54.087 0.156 RESID 119 (Q): CB 32.526 32.526 32.341 0.185 RESID 119 (Q): H 8.746 8.746 8.382 0.364 RESID 120 (I): N 122.997 122.997 127.209 -4.212 RESID 120 (I): HA 4.448 4.448 4.138 0.310 RESID 120 (I): C 175.616 175.616 175.934 -0.318 RESID 120 (I): CA 60.957 60.957 60.506 0.451 RESID 120 (I): CB 39.930 39.930 35.860 4.070 RESID 120 (I): H 8.670 8.670 8.636 0.034 RESID 121 (E): N 128.460 128.460 128.375 0.085 RESID 121 (E): HA 4.495 4.495 4.619 -0.124 RESID 121 (E): C 175.490 175.490 174.332 1.158 RESID 121 (E): CA 55.649 55.649 54.604 1.045 RESID 121 (E): CB 31.190 31.190 32.469 -1.279 RESID 121 (E): H 8.641 8.641 8.056 0.585 RESID 122 (L): N 126.756 126.756 119.933 6.823 RESID 122 (L): HA 4.579 4.579 4.711 -0.132 RESID 122 (L): C 177.291 177.291 176.985 0.306 RESID 122 (L): CA 54.512 54.512 53.807 0.705 RESID 122 (L): CB 42.422 42.422 44.806 -2.384 RESID 122 (L): H 8.642 8.642 8.607 0.035 RESID 123 (S): N 117.273 117.273 116.028 1.245 RESID 123 (S): HA 4.430 4.430 4.545 -0.115 RESID 123 (S): C 175.066 175.066 174.514 0.552 RESID 123 (S): CA 58.499 58.499 58.011 0.488 RESID 123 (S): CB 63.946 63.946 62.129 1.817 RESID 123 (S): H 8.496 8.496 8.942 -0.446 RESID 124 (G): N 111.280 111.280 108.241 3.039 RESID 124 (G): C 174.099 174.099 173.309 0.790 RESID 124 (G): CA 45.379 45.379 46.208 -0.829 RESID 124 (G): H 8.566 8.566 8.367 0.199 RESID 125 (A): N 123.586 123.586 124.059 -0.473 RESID 125 (A): HA 4.307 4.307 4.454 -0.147 RESID 125 (A): C 177.915 177.915 176.741 1.174 RESID 125 (A): CA 52.617 52.617 51.835 0.782 RESID 125 (A): CB 19.308 19.308 16.958 2.350 RESID 125 (A): H 8.158 8.158 8.156 0.002 RESID 126 (E): N 120.076 120.076 121.355 -1.279 RESID 126 (E): HA 4.351 4.351 4.579 -0.228 RESID 126 (E): C 176.544 176.544 174.886 1.658 RESID 126 (E): CA 56.883 56.883 55.732 1.151 RESID 126 (E): CB 30.610 30.610 31.284 -0.674 RESID 126 (E): H 8.524 8.524 7.974 0.550 RESID 127 (Q): N 121.453 121.453 118.087 3.366 RESID 127 (Q): HA 4.307 4.307 4.395 -0.088 RESID 127 (Q): C 175.691 175.691 174.689 1.002 RESID 127 (Q): CA 55.580 55.580 55.377 0.203 RESID 127 (Q): CB 29.703 29.703 29.478 0.225 RESID 127 (Q): H 8.356 8.356 8.204 0.152 RESID 128 (Q): N 122.570 122.570 119.738 2.832 RESID 128 (Q): HA 4.585 4.585 4.246 0.339 RESID 128 (Q): CA 53.744 53.744 55.653 -1.909 RESID 128 (Q): CB 28.864 28.864 27.750 1.114 RESID 128 (Q): H 8.348 8.348 8.383 -0.035 RESID 129 (P): HA 4.401 4.401 4.430 -0.029 RESID 129 (P): C 175.988 175.988 177.249 -1.261 RESID 129 (P): CA 63.449 63.449 62.995 0.454 RESID 129 (P): CB 31.957 31.957 32.520 -0.563 N HA C CA CB H RESID 3 (S): 0.362 -0.125 -0.411 0.795 -1.010 0.486 RESID 4 (V): 3.392 -0.072 0.224 -0.771 1.177 -0.236 RESID 5 (T): 3.632 0.577 -0.579 -1.079 1.434 0.284 RESID 6 (M): 3.619 ----- ----- 2.704 -1.467 0.370 RESID 7 (D): ----- -0.208 ----- 0.885 -0.993 ----- RESID 8 (G): 1.499 ----- ----- 0.299 ----- -0.045 RESID 9 (K): 0.378 -0.205 ----- ----- ----- -0.382 RESID 10 (Q): -0.904 -0.048 ----- -0.016 0.370 -0.229 RESID 11 (Y): -1.505 -0.720 ----- -1.631 3.506 0.215 RESID 12 (S): -1.194 0.026 ----- -0.309 -0.942 1.196 RESID 13 (T): -5.715 0.234 ----- -1.571 2.277 -0.037 RESID 14 (I): -3.080 ----- ----- ----- ----- 0.936 RESID 15 (E): -0.919 ----- ----- ----- ----- -0.144 RESID 16 (V): 3.422 0.162 ----- 0.437 0.684 1.379 RESID 17 (N): 1.026 0.562 ----- 0.095 -0.332 0.781 RESID 18 (G): ----- ----- ----- ----- ----- 0.798 RESID 19 (Q): 1.019 ----- ----- ----- ----- -0.082 RESID 20 (T): 4.772 -0.245 ----- 1.728 -1.086 0.092 RESID 21 (Y): 4.519 -0.442 ----- -0.280 3.789 0.737 RESID 22 (L): -9.060 -0.589 ----- 2.652 -1.377 0.964 RESID 24 (P): ----- -0.180 ----- 0.280 -0.120 ----- RESID 25 (D): -0.198 -0.171 ----- -0.156 -0.626 -0.214 RESID 26 (N): ----- -0.316 ----- -0.272 -0.753 ----- RESID 27 (G): -0.120 ----- ----- 0.694 ----- -0.198 RESID 28 (S): -0.058 -0.323 ----- 2.397 -0.576 -0.130 RESID 29 (K): -2.497 -0.138 ----- 0.216 -0.327 -0.428 RESID 30 (K): -2.054 -0.142 ----- 0.241 -0.389 -0.592 RESID 31 (R): -0.400 -0.188 ----- 0.822 0.912 0.063 RESID 32 (V): 3.853 -0.215 ----- -0.082 -0.172 -0.120 RESID 33 (A): -2.179 -0.192 ----- 0.710 -0.450 0.001 RESID 34 (R): -2.864 -0.579 ----- 0.982 -1.367 -0.138 RESID 35 (S): -2.970 -0.167 ----- 0.640 -0.060 -0.498 RESID 36 (L): -2.662 -0.216 ----- -0.892 -0.447 0.218 RESID 37 (D): -4.665 -0.159 ----- -0.451 -0.506 -0.119 RESID 38 (S): -2.045 -0.379 ----- 0.769 0.334 -0.199 RESID 39 (K): -2.975 -0.321 ----- 1.149 -2.034 -0.097 RESID 40 (V): -0.830 0.039 ----- -1.742 -1.135 -0.550 RESID 41 (P): ----- -0.134 ----- -0.397 2.205 ----- RESID 42 (Q): 0.742 -0.231 ----- 0.546 -0.506 0.013 RESID 43 (Q): -0.745 -0.356 ----- -0.075 -0.987 -0.374 RESID 44 (T): -2.514 -0.450 ----- -0.059 -0.251 -0.403 RESID 45 (L): -1.852 -0.376 ----- 0.222 -0.233 -0.632 RESID 46 (R): -3.237 -0.882 ----- 1.136 -2.039 -0.590 RESID 47 (R): -0.103 ----- ----- ----- ----- -0.983 RESID 48 (G): ----- ----- ----- 0.929 ----- ----- RESID 49 (D): -2.925 -0.175 ----- 0.006 -0.989 0.025 RESID 50 (V): -2.878 -0.421 ----- 0.591 -1.154 -0.178 RESID 51 (L): -2.505 -0.287 ----- -0.111 -1.011 0.076 RESID 52 (M): ----- -0.229 ----- -0.641 -1.175 ----- RESID 53 (Q): -2.256 -0.411 ----- 0.772 -1.225 -0.326 RESID 54 (G): 0.814 ----- ----- 0.472 ----- 0.052 RESID 55 (A): 0.023 -0.261 1.122 1.304 -0.816 0.048 RESID 56 (A): -0.020 -0.766 1.333 0.802 -0.947 -0.587 RESID 57 (S): -1.067 0.145 ----- -1.395 0.669 -0.407 RESID 58 (P): ----- -0.467 0.974 -0.047 -1.007 ----- RESID 59 (E): 1.211 -0.570 1.931 0.927 -1.281 -0.115 RESID 60 (L): 2.659 -0.307 2.156 -0.662 -1.278 -0.297 RESID 61 (T): -1.825 -0.230 0.933 -1.134 0.378 -0.176 RESID 62 (V): -4.317 -0.089 1.870 0.054 -1.998 0.199 RESID 63 (S): 0.189 -0.123 0.589 0.330 -0.990 0.088 RESID 64 (G): -0.734 ----- ----- -0.477 ----- -0.238 RESID 65 (T): -1.699 -0.222 ----- -0.551 -0.536 0.543 RESID 66 (L): 0.317 0.165 0.020 -1.234 -1.565 0.235 RESID 67 (L): -1.772 0.383 1.234 -0.310 0.760 -0.085 RESID 68 (V): -3.456 0.591 -0.355 -0.049 0.534 0.599 RESID 69 (E): -2.450 0.284 -1.282 -0.662 1.052 -0.533 RESID 70 (A): 2.221 -0.006 -0.737 0.284 0.269 0.334 RESID 71 (D): -2.817 -0.104 -1.569 -0.542 -1.791 -0.351 RESID 72 (D): -0.653 0.485 0.238 1.273 -0.895 0.087 RESID 73 (A): 0.666 -0.115 1.617 0.479 -0.436 -0.138 RESID 74 (S): 2.757 -0.048 0.875 0.979 -1.054 0.930 RESID 75 (A): -0.696 0.075 0.189 0.129 0.926 1.206 RESID 76 (K): 0.041 -0.203 0.626 0.833 0.517 0.407 RESID 77 (A): 1.483 0.046 1.223 0.515 -0.428 -0.071 RESID 78 (L): 1.962 -0.112 -0.229 0.977 0.499 0.657 RESID 79 (A): -0.704 -0.207 0.395 0.495 -1.282 0.034 RESID 80 (T): 2.093 -0.156 0.653 0.764 0.099 0.332 RESID 81 (R): 1.119 -0.227 -0.397 0.639 0.245 0.363 RESID 82 (H): -1.622 0.247 -0.624 -0.995 1.230 -0.259 RESID 83 (G): 4.547 ----- 0.640 2.326 ----- 0.056 RESID 84 (L): -0.121 0.293 -1.459 -1.224 2.397 1.338 RESID 85 (N): -0.159 0.266 1.143 -0.263 0.087 0.560 RESID 86 (F): -0.017 -0.085 -1.173 1.003 0.091 0.255 RESID 87 (K): 2.114 0.180 -0.535 -0.147 0.146 -0.434 RESID 88 (Q): -4.400 0.003 11.515 0.224 ----- -1.043 RESID 89 (S): -0.680 0.121 -0.543 -0.263 1.537 0.234 RESID 90 (S): -5.077 0.004 ----- 0.497 0.887 -0.349 RESID 91 (G): 5.435 ----- 0.202 2.129 ----- 0.242 RESID 92 (G): -0.971 ----- ----- -0.509 ----- 0.734 RESID 93 (I): 3.454 -0.264 1.518 -1.380 -2.973 0.005 RESID 94 (A): 2.240 -0.485 -2.940 0.150 1.768 0.422 RESID 95 (L): -1.377 0.120 -1.185 0.098 2.767 0.485 RESID 96 (L): 0.001 0.241 -2.021 -1.183 1.466 0.373 RESID 97 (E): 0.451 0.216 -0.177 0.119 2.406 0.600 RESID 98 (A): -1.113 0.431 -0.272 -1.011 1.773 0.196 RESID 99 (K): -1.173 ----- ----- ----- ----- 0.388 RESID 100 (P): ----- 0.200 ----- -0.360 1.290 ----- RESID 101 (G): -3.559 ----- 0.297 0.311 ----- 0.316 RESID 102 (T): -1.986 -0.266 ----- -0.025 -0.019 0.038 RESID 103 (D): -1.812 -0.098 -1.271 -1.386 0.736 0.074 RESID 104 (L): 7.008 0.009 0.594 -0.819 0.736 0.835 RESID 105 (N): -0.497 0.012 1.057 0.562 0.620 -0.158 RESID 106 (A): 2.133 -0.064 0.868 0.574 -0.545 0.322 RESID 107 (I): -1.340 0.102 -0.753 -1.008 0.229 0.039 RESID 108 (A): 1.356 -0.158 ----- 0.808 0.077 0.734 RESID 109 (T): 1.158 -0.305 0.130 1.370 -0.125 0.641 RESID 110 (K): 2.486 -0.192 1.443 1.666 -0.110 -0.350 RESID 111 (L): 1.431 -0.405 0.261 0.519 -0.772 0.932 RESID 112 (K): 2.148 0.210 2.841 0.768 0.301 0.338 RESID 113 (S): 2.854 0.131 -0.658 0.495 -0.267 0.198 RESID 114 (E): 2.104 0.056 -0.544 -0.121 -1.352 -0.200 RESID 115 (G): -0.532 ----- 0.468 0.791 ----- 0.274 RESID 116 (V): 0.835 -0.009 0.203 0.041 0.455 0.163 RESID 117 (N): -2.018 0.040 -0.303 -0.201 -0.543 0.445 RESID 118 (V): 3.211 0.302 -0.991 -1.027 -0.113 0.005 RESID 119 (Q): 3.288 -0.020 -0.463 0.156 0.185 0.364 RESID 120 (I): -4.212 0.310 -0.318 0.451 4.070 0.034 RESID 121 (E): 0.085 -0.124 1.158 1.045 -1.279 0.585 RESID 122 (L): 6.823 -0.132 0.306 0.705 -2.384 0.035 RESID 123 (S): 1.245 -0.115 0.552 0.488 1.817 -0.446 RESID 124 (G): 3.039 ----- 0.790 -0.829 ----- 0.199 RESID 125 (A): -0.473 -0.147 1.174 0.782 2.350 0.002 RESID 126 (E): -1.279 -0.228 1.658 1.151 -0.674 0.550 RESID 127 (Q): 3.366 -0.088 1.002 0.203 0.225 0.152 RESID 128 (Q): 2.832 0.339 ----- -1.909 1.114 -0.035 RESID 129 (P): ----- -0.029 -1.261 0.454 -0.563 ----- DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 117 Average Difference: 0.062 +/- 2.646 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 133 Average Difference: 0.053 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.752 ppm Count: 69 Average Difference: -0.366 +/- 1.726 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 120 Average Difference: -0.185 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 108 Average Difference: 0.003 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 118 Average Difference: -0.118 +/- 0.458 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 122.495 -0.299 RESID 2 (E): HA 4.235 4.235 4.627 -0.392 RESID 2 (E): C 175.712 175.712 175.665 0.047 RESID 2 (E): CA 56.632 56.632 57.460 -0.828 RESID 2 (E): CB 29.971 29.971 30.484 -0.513 RESID 2 (E): H 8.617 8.617 9.081 -0.464 RESID 3 (S): N 116.623 116.623 115.408 1.215 RESID 3 (S): HA 4.597 4.597 4.653 -0.056 RESID 3 (S): C 174.294 174.294 172.771 1.523 RESID 3 (S): CA 58.386 58.386 57.537 0.849 RESID 3 (S): CB 64.039 64.039 65.079 -1.040 RESID 3 (S): H 8.305 8.305 8.010 0.295 RESID 4 (V): N 121.759 121.759 121.152 0.607 RESID 4 (V): HA 4.309 4.309 4.284 0.025 RESID 4 (V): C 176.177 176.177 174.198 1.979 RESID 4 (V): CA 61.709 61.709 62.328 -0.619 RESID 4 (V): CB 33.355 33.355 34.023 -0.668 RESID 4 (V): H 8.303 8.303 8.339 -0.036 RESID 5 (T): N 118.335 118.335 119.394 -1.059 RESID 5 (T): HA 4.592 4.592 4.613 -0.021 RESID 5 (T): C 173.579 173.579 174.117 -0.538 RESID 5 (T): CA 62.022 62.022 62.204 -0.182 RESID 5 (T): CB 70.047 70.047 70.057 -0.010 RESID 5 (T): H 8.319 8.319 8.122 0.197 RESID 6 (M): N 123.858 123.858 125.625 -1.767 RESID 6 (M): CA 57.260 57.260 55.500 1.760 RESID 6 (M): CB 33.780 33.780 32.999 0.781 RESID 6 (M): H 8.035 8.035 8.589 -0.554 RESID 7 (D): HA 4.497 4.497 4.716 -0.219 RESID 7 (D): CA 55.150 55.150 54.021 1.129 RESID 7 (D): CB 41.264 41.264 42.751 -1.487 RESID 8 (G): N 114.130 114.130 109.055 5.075 RESID 8 (G): CA 45.613 45.613 45.372 0.241 RESID 8 (G): H 8.386 8.386 8.254 0.132 RESID 9 (K): N 120.803 120.803 121.854 -1.051 RESID 9 (K): HA 4.344 4.344 4.433 -0.089 RESID 9 (K): H 8.021 8.021 8.047 -0.026 RESID 10 (Q): N 120.522 120.522 121.964 -1.442 RESID 10 (Q): HA 4.467 4.467 4.448 0.019 RESID 10 (Q): CA 55.281 55.281 55.450 -0.169 RESID 10 (Q): CB 30.410 30.410 29.673 0.737 RESID 10 (Q): H 8.246 8.246 8.232 0.014 RESID 11 (Y): N 121.213 121.213 122.331 -1.118 RESID 11 (Y): HA 4.299 4.299 4.939 -0.640 RESID 11 (Y): CA 56.949 56.949 58.185 -1.236 RESID 11 (Y): CB 43.274 43.274 39.935 3.339 RESID 11 (Y): H 8.873 8.873 8.565 0.308 RESID 12 (S): N 117.406 117.406 115.790 1.616 RESID 12 (S): HA 4.715 4.715 4.691 0.024 RESID 12 (S): CA 57.374 57.374 57.483 -0.109 RESID 12 (S): CB 63.946 63.946 64.799 -0.853 RESID 12 (S): H 9.047 9.047 8.361 0.686 RESID 13 (T): N 112.091 112.091 116.112 -4.021 RESID 13 (T): HA 4.929 4.929 4.711 0.218 RESID 13 (T): CA 60.716 60.716 62.719 -2.003 RESID 13 (T): CB 71.808 71.808 69.311 2.497 RESID 13 (T): H 8.235 8.235 8.284 -0.049 RESID 14 (I): N 120.891 120.891 123.092 -2.201 RESID 14 (I): H 9.108 9.108 8.142 0.966 RESID 15 (E): N 127.598 127.598 127.549 0.049 RESID 15 (E): H 8.300 8.300 8.359 -0.059 RESID 16 (V): N 126.224 126.224 122.277 3.947 RESID 16 (V): HA 4.284 4.284 4.284 0.000 RESID 16 (V): CA 61.835 61.835 60.817 1.018 RESID 16 (V): CB 34.896 34.896 33.400 1.496 RESID 16 (V): H 9.320 9.320 8.178 1.142 RESID 17 (N): N 123.394 123.394 126.826 -3.432 RESID 17 (N): HA 5.164 5.164 4.456 0.708 RESID 17 (N): CA 53.549 53.549 54.113 -0.564 RESID 17 (N): CB 37.215 37.215 37.106 0.109 RESID 17 (N): H 9.310 9.310 9.146 0.164 RESID 18 (G): H 9.024 9.024 8.561 0.463 RESID 19 (Q): N 119.994 119.994 119.845 0.149 RESID 19 (Q): H 7.990 7.990 7.793 0.197 RESID 20 (T): N 117.472 117.472 116.290 1.182 RESID 20 (T): HA 4.384 4.384 4.285 0.099 RESID 20 (T): CA 63.334 63.334 60.099 3.235 RESID 20 (T): CB 69.401 69.401 70.180 -0.779 RESID 20 (T): H 8.401 8.401 8.338 0.063 RESID 21 (Y): N 126.847 126.847 123.174 3.673 RESID 21 (Y): HA 4.162 4.162 4.740 -0.578 RESID 21 (Y): CA 57.487 57.487 57.427 0.060 RESID 21 (Y): CB 43.330 43.330 39.582 3.748 RESID 21 (Y): H 9.367 9.367 8.192 1.175 RESID 22 (L): N 118.537 118.537 119.976 -1.439 RESID 22 (L): HA 4.192 4.192 4.879 -0.687 RESID 22 (L): CA 56.922 56.922 54.532 2.390 RESID 22 (L): CB 43.212 43.212 43.723 -0.511 RESID 22 (L): H 9.060 9.060 8.534 0.526 RESID 24 (P): HA 4.391 4.391 4.572 -0.181 RESID 24 (P): CA 63.334 63.334 62.841 0.493 RESID 24 (P): CB 32.140 32.140 32.427 -0.287 RESID 25 (D): N 121.554 121.554 121.661 -0.107 RESID 25 (D): HA 4.592 4.592 4.778 -0.186 RESID 25 (D): CA 54.308 54.308 54.187 0.121 RESID 25 (D): CB 41.087 41.087 41.700 -0.613 RESID 25 (D): H 8.324 8.324 8.661 -0.337 RESID 26 (N): HA 4.739 4.739 4.677 0.062 RESID 26 (N): CA 52.656 52.656 53.121 -0.465 RESID 26 (N): CB 39.132 39.132 39.358 -0.226 RESID 27 (G): N 109.206 109.206 108.600 0.606 RESID 27 (G): CA 45.414 45.414 44.922 0.492 RESID 27 (G): H 8.494 8.494 9.499 -1.005 RESID 28 (S): N 116.238 116.238 117.314 -1.076 RESID 28 (S): HA 4.384 4.384 4.511 -0.127 RESID 28 (S): CA 60.226 60.226 57.788 2.438 RESID 28 (S): CB 63.818 63.818 65.137 -1.319 RESID 28 (S): H 8.372 8.372 8.135 0.237 RESID 29 (K): N 121.905 121.905 122.977 -1.072 RESID 29 (K): HA 4.331 4.331 4.639 -0.308 RESID 29 (K): CA 56.353 56.353 56.488 -0.135 RESID 29 (K): CB 33.347 33.347 34.012 -0.665 RESID 29 (K): H 8.027 8.027 8.377 -0.350 RESID 30 (K): N 122.663 122.663 122.682 -0.019 RESID 30 (K): HA 4.294 4.294 4.497 -0.203 RESID 30 (K): CA 56.214 56.214 56.501 -0.287 RESID 30 (K): CB 33.171 33.171 33.320 -0.149 RESID 30 (K): H 8.223 8.223 8.515 -0.292 RESID 31 (R): N 123.469 123.469 124.170 -0.701 RESID 31 (R): HA 4.355 4.355 4.585 -0.230 RESID 31 (R): CA 56.295 56.295 55.467 0.828 RESID 31 (R): CB 31.854 31.854 31.179 0.675 RESID 31 (R): H 8.404 8.404 8.320 0.084 RESID 32 (V): N 122.456 122.456 118.620 3.836 RESID 32 (V): HA 4.243 4.243 4.613 -0.370 RESID 32 (V): CA 62.316 62.316 61.831 0.485 RESID 32 (V): CB 32.863 32.863 33.357 -0.494 RESID 32 (V): H 8.214 8.214 8.386 -0.172 RESID 33 (A): N 127.685 127.685 127.749 -0.064 RESID 33 (A): HA 4.302 4.302 4.465 -0.163 RESID 33 (A): CA 52.617 52.617 52.247 0.370 RESID 33 (A): CB 19.308 19.308 19.757 -0.449 RESID 33 (A): H 8.374 8.374 8.317 0.057 RESID 34 (R): N 119.922 119.922 122.571 -2.649 RESID 34 (R): HA 4.323 4.323 4.744 -0.421 RESID 34 (R): CA 56.820 56.820 55.828 0.992 RESID 34 (R): CB 30.160 30.160 30.889 -0.729 RESID 34 (R): H 8.652 8.652 8.897 -0.245 RESID 35 (S): N 116.881 116.881 118.866 -1.985 RESID 35 (S): HA 4.543 4.543 4.735 -0.192 RESID 35 (S): CA 58.440 58.440 57.385 1.055 RESID 35 (S): CB 64.094 64.094 64.469 -0.375 RESID 35 (S): H 8.359 8.359 8.668 -0.309 RESID 36 (L): N 124.595 124.595 123.988 0.607 RESID 36 (L): HA 4.373 4.373 5.002 -0.629 RESID 36 (L): CA 55.594 55.594 55.246 0.348 RESID 36 (L): CB 42.278 42.278 44.152 -1.874 RESID 36 (L): H 8.546 8.546 8.662 -0.116 RESID 37 (D): N 119.422 119.422 123.821 -4.399 RESID 37 (D): HA 4.592 4.592 5.327 -0.735 RESID 37 (D): CA 54.308 54.308 54.032 0.276 RESID 37 (D): CB 41.182 41.182 43.065 -1.883 RESID 37 (D): H 8.186 8.186 8.968 -0.782 RESID 38 (S): N 116.413 116.413 116.390 0.023 RESID 38 (S): HA 4.450 4.450 4.992 -0.542 RESID 38 (S): CA 58.499 58.499 57.389 1.110 RESID 38 (S): CB 63.818 63.818 64.224 -0.406 RESID 38 (S): H 8.177 8.177 8.422 -0.245 RESID 39 (K): N 123.095 123.095 122.887 0.208 RESID 39 (K): HA 4.337 4.337 4.957 -0.620 RESID 39 (K): CA 56.679 56.679 55.341 1.338 RESID 39 (K): CB 32.232 32.232 34.957 -2.725 RESID 39 (K): H 8.379 8.379 8.546 -0.167 RESID 40 (V): N 122.475 122.475 121.252 1.223 RESID 40 (V): HA 4.388 4.388 4.206 0.182 RESID 40 (V): CA 60.161 60.161 61.378 -1.217 RESID 40 (V): CB 32.615 32.615 33.435 -0.820 RESID 40 (V): H 8.069 8.069 8.616 -0.547 RESID 41 (P): HA 4.421 4.421 4.646 -0.225 RESID 41 (P): CA 62.758 62.758 63.122 -0.364 RESID 41 (P): CB 32.307 32.307 30.788 1.520 RESID 42 (Q): N 121.230 121.230 122.753 -1.523 RESID 42 (Q): HA 4.279 4.279 4.429 -0.150 RESID 42 (Q): CA 56.028 56.028 55.934 0.095 RESID 42 (Q): CB 29.719 29.719 30.560 -0.841 RESID 42 (Q): H 8.482 8.482 8.582 -0.100 RESID 43 (Q): N 121.831 121.831 123.533 -1.702 RESID 43 (Q): HA 4.389 4.389 4.743 -0.354 RESID 43 (Q): CA 55.924 55.924 55.916 0.008 RESID 43 (Q): CB 29.529 29.529 30.380 -0.851 RESID 43 (Q): H 8.506 8.506 8.787 -0.281 RESID 44 (T): N 116.251 116.251 117.471 -1.220 RESID 44 (T): HA 4.302 4.302 4.684 -0.382 RESID 44 (T): CA 61.922 61.922 61.646 0.276 RESID 44 (T): CB 69.811 69.811 70.258 -0.447 RESID 44 (T): H 8.231 8.231 8.243 -0.012 RESID 45 (L): N 125.046 125.046 123.886 1.160 RESID 45 (L): HA 4.498 4.498 4.573 -0.075 RESID 45 (L): CA 55.107 55.107 55.293 -0.186 RESID 45 (L): CB 42.812 42.812 43.657 -0.845 RESID 45 (L): H 8.257 8.257 8.308 -0.051 RESID 46 (R): N 120.522 120.522 122.586 -2.064 RESID 46 (R): HA 4.233 4.233 4.698 -0.465 RESID 46 (R): CA 56.464 56.464 55.567 0.897 RESID 46 (R): CB 29.971 29.971 31.497 -1.526 RESID 46 (R): H 8.007 8.007 8.510 -0.503 RESID 47 (R): N 121.010 121.010 120.209 0.801 RESID 47 (R): H 8.324 8.324 8.612 -0.288 RESID 48 (G): CA 45.340 45.340 44.846 0.493 RESID 49 (D): N 120.513 120.513 124.362 -3.849 RESID 49 (D): HA 4.619 4.619 4.620 -0.001 RESID 49 (D): CA 54.330 54.330 53.933 0.397 RESID 49 (D): CB 41.163 41.163 41.676 -0.513 RESID 49 (D): H 8.225 8.225 8.067 0.158 RESID 50 (V): N 119.718 119.718 126.619 -6.901 RESID 50 (V): HA 4.072 4.072 4.448 -0.376 RESID 50 (V): CA 62.402 62.402 61.999 0.403 RESID 50 (V): CB 32.794 32.794 32.400 0.394 RESID 50 (V): H 8.024 8.024 8.380 -0.356 RESID 51 (L): N 125.249 125.249 129.454 -4.205 RESID 51 (L): HA 4.346 4.346 4.801 -0.455 RESID 51 (L): CA 55.370 55.370 55.559 -0.189 RESID 51 (L): CB 42.379 42.379 42.846 -0.467 RESID 51 (L): H 8.305 8.305 8.445 -0.140 RESID 52 (M): HA 4.458 4.458 4.595 -0.137 RESID 52 (M): CA 55.417 55.417 55.976 -0.559 RESID 52 (M): CB 32.264 32.264 33.395 -1.131 RESID 53 (Q): N 121.447 121.447 123.152 -1.705 RESID 53 (Q): HA 4.307 4.307 5.179 -0.872 RESID 53 (Q): CA 56.214 56.214 56.135 0.079 RESID 53 (Q): CB 29.697 29.697 31.746 -2.049 RESID 53 (Q): H 8.373 8.373 9.160 -0.787 RESID 54 (G): N 110.484 110.484 109.755 0.729 RESID 54 (G): CA 45.250 45.250 45.059 0.191 RESID 54 (G): H 8.456 8.456 9.038 -0.582 RESID 55 (A): N 123.673 123.673 123.492 0.181 RESID 55 (A): HA 4.307 4.307 5.357 -1.050 RESID 55 (A): C 177.397 177.397 177.175 0.222 RESID 55 (A): CA 52.617 52.617 52.577 0.040 RESID 55 (A): CB 19.308 19.308 20.024 -0.716 RESID 55 (A): H 8.113 8.113 10.381 -2.268 RESID 56 (A): N 123.295 123.295 125.713 -2.418 RESID 56 (A): HA 4.303 4.303 5.184 -0.881 RESID 56 (A): C 177.446 177.446 176.365 1.081 RESID 56 (A): CA 52.433 52.433 51.889 0.544 RESID 56 (A): CB 19.308 19.308 20.390 -1.082 RESID 56 (A): H 8.297 8.297 9.115 -0.818 RESID 57 (S): N 116.534 116.534 117.127 -0.593 RESID 57 (S): HA 4.737 4.737 4.516 0.221 RESID 57 (S): CA 56.332 56.332 57.725 -1.393 RESID 57 (S): CB 63.567 63.567 63.163 0.404 RESID 57 (S): H 8.258 8.258 8.386 -0.128 RESID 58 (P): HA 4.402 4.402 4.547 -0.145 RESID 58 (P): C 176.874 176.874 175.677 1.197 RESID 58 (P): CA 63.357 63.357 63.414 -0.057 RESID 58 (P): CB 32.035 32.035 32.213 -0.178 RESID 59 (E): N 120.545 120.545 121.103 -0.558 RESID 59 (E): HA 4.236 4.236 4.478 -0.242 RESID 59 (E): C 176.383 176.383 174.662 1.721 RESID 59 (E): CA 56.575 56.575 55.792 0.783 RESID 59 (E): CB 30.103 30.103 31.268 -1.165 RESID 59 (E): H 8.556 8.556 8.384 0.172 RESID 60 (L): N 122.946 122.946 122.894 0.052 RESID 60 (L): HA 4.444 4.444 4.713 -0.269 RESID 60 (L): C 177.201 177.201 176.081 1.120 RESID 60 (L): CA 55.120 55.120 55.059 0.061 RESID 60 (L): CB 42.288 42.288 43.298 -1.010 RESID 60 (L): H 8.205 8.205 8.541 -0.336 RESID 61 (T): N 115.168 115.168 116.614 -1.446 RESID 61 (T): HA 4.380 4.380 4.571 -0.191 RESID 61 (T): C 174.201 174.201 173.280 0.921 RESID 61 (T): CA 61.792 61.792 61.846 -0.054 RESID 61 (T): CB 69.770 69.770 68.864 0.906 RESID 61 (T): H 8.149 8.149 8.456 -0.307 RESID 62 (V): N 121.650 121.650 124.902 -3.252 RESID 62 (V): HA 4.319 4.319 4.394 -0.075 RESID 62 (V): C 175.921 175.921 173.506 2.415 RESID 62 (V): CA 61.709 61.709 60.655 1.054 RESID 62 (V): CB 33.355 33.355 34.378 -1.023 RESID 62 (V): H 8.091 8.091 8.230 -0.139 RESID 63 (S): N 120.076 120.076 119.747 0.329 RESID 63 (S): HA 4.542 4.542 4.717 -0.175 RESID 63 (S): C 174.254 174.254 172.975 1.279 RESID 63 (S): CA 58.375 58.375 57.583 0.792 RESID 63 (S): CB 64.196 64.196 65.092 -0.896 RESID 63 (S): H 8.524 8.524 8.297 0.227 RESID 64 (G): N 109.912 109.912 110.117 -0.205 RESID 64 (G): CA 45.384 45.384 45.800 -0.416 RESID 64 (G): H 8.255 8.255 8.622 -0.367 RESID 65 (T): N 114.200 114.200 115.374 -1.174 RESID 65 (T): HA 4.929 4.929 5.189 -0.260 RESID 65 (T): CA 60.826 60.826 61.266 -0.439 RESID 65 (T): CB 71.805 71.805 72.321 -0.516 RESID 65 (T): H 8.468 8.468 7.852 0.616 RESID 66 (L): N 122.673 122.673 121.756 0.917 RESID 66 (L): HA 4.921 4.921 4.655 0.266 RESID 66 (L): C 174.364 174.364 174.277 0.087 RESID 66 (L): CA 53.410 53.410 54.661 -1.252 RESID 66 (L): CB 44.450 44.450 46.760 -2.310 RESID 66 (L): H 9.054 9.054 8.606 0.448 RESID 67 (L): N 124.219 124.219 125.557 -1.338 RESID 67 (L): HA 5.208 5.208 5.025 0.183 RESID 67 (L): C 177.107 177.107 175.847 1.260 RESID 67 (L): CA 53.773 53.773 53.868 -0.095 RESID 67 (L): CB 42.206 42.206 41.750 0.456 RESID 67 (L): H 8.927 8.927 8.907 0.020 RESID 68 (V): N 121.113 121.113 125.427 -4.314 RESID 68 (V): HA 4.856 4.856 4.212 0.644 RESID 68 (V): C 174.079 174.079 174.306 -0.227 RESID 68 (V): CA 59.858 59.858 60.485 -0.627 RESID 68 (V): CB 35.015 35.015 34.885 0.130 RESID 68 (V): H 9.345 9.345 8.971 0.374 RESID 69 (E): N 127.682 127.682 130.784 -3.102 RESID 69 (E): HA 4.899 4.899 4.519 0.380 RESID 69 (E): C 173.485 173.485 174.970 -1.485 RESID 69 (E): CA 55.347 55.347 56.727 -1.380 RESID 69 (E): CB 28.971 28.971 28.885 0.086 RESID 69 (E): H 8.110 8.110 8.720 -0.610 RESID 70 (A): N 130.042 130.042 127.931 2.111 RESID 70 (A): HA 4.564 4.564 4.549 0.015 RESID 70 (A): C 174.853 174.853 175.634 -0.781 RESID 70 (A): CA 51.704 51.704 51.433 0.271 RESID 70 (A): CB 21.431 21.431 21.236 0.195 RESID 70 (A): H 7.991 7.991 7.742 0.249 RESID 71 (D): N 117.021 117.021 119.762 -2.741 RESID 71 (D): HA 4.580 4.580 4.749 -0.169 RESID 71 (D): C 175.160 175.160 176.860 -1.700 RESID 71 (D): CA 53.043 53.043 53.677 -0.634 RESID 71 (D): CB 40.922 40.922 42.956 -2.034 RESID 71 (D): H 8.025 8.025 8.404 -0.379 RESID 72 (D): N 119.867 119.867 121.009 -1.142 RESID 72 (D): HA 4.123 4.123 3.720 0.403 RESID 72 (D): C 177.598 177.598 177.236 0.362 RESID 72 (D): CA 58.457 58.457 57.140 1.317 RESID 72 (D): CB 39.989 39.989 40.813 -0.824 RESID 72 (D): H 8.644 8.644 8.633 0.011 RESID 73 (A): N 120.735 120.735 120.200 0.535 RESID 73 (A): HA 3.952 3.952 4.052 -0.100 RESID 73 (A): C 181.711 181.711 179.947 1.764 RESID 73 (A): CA 55.357 55.357 54.714 0.643 RESID 73 (A): CB 17.821 17.821 18.234 -0.413 RESID 73 (A): H 8.212 8.212 8.351 -0.140 RESID 74 (S): N 116.971 116.971 113.972 2.999 RESID 74 (S): HA 4.207 4.207 4.257 -0.050 RESID 74 (S): C 176.918 176.918 176.151 0.767 RESID 74 (S): CA 61.632 61.632 60.021 1.611 RESID 74 (S): CB 62.233 62.233 63.442 -1.209 RESID 74 (S): H 8.376 8.376 7.476 0.900 RESID 75 (A): N 124.844 124.844 125.448 -0.604 RESID 75 (A): HA 3.822 3.822 3.788 0.034 RESID 75 (A): C 179.160 179.160 178.846 0.314 RESID 75 (A): CA 55.301 55.301 55.213 0.088 RESID 75 (A): CB 18.512 18.512 17.669 0.843 RESID 75 (A): H 9.121 9.121 7.906 1.215 RESID 76 (K): N 117.821 117.821 117.599 0.222 RESID 76 (K): HA 3.805 3.805 3.971 -0.166 RESID 76 (K): C 179.175 179.175 178.525 0.650 RESID 76 (K): CA 60.138 60.138 59.229 0.909 RESID 76 (K): CB 32.362 32.362 31.817 0.545 RESID 76 (K): H 8.306 8.306 7.775 0.531 RESID 77 (A): N 122.703 122.703 121.039 1.664 RESID 77 (A): HA 4.190 4.190 4.165 0.025 RESID 77 (A): C 180.868 180.868 179.559 1.309 RESID 77 (A): CA 55.152 55.152 54.513 0.639 RESID 77 (A): CB 17.832 17.832 18.210 -0.378 RESID 77 (A): H 7.584 7.584 7.672 -0.088 RESID 78 (L): N 120.574 120.574 119.350 1.224 RESID 78 (L): HA 4.036 4.036 4.116 -0.080 RESID 78 (L): C 178.870 178.870 179.160 -0.290 RESID 78 (L): CA 57.888 57.888 57.198 0.690 RESID 78 (L): CB 42.479 42.479 42.011 0.468 RESID 78 (L): H 8.338 8.338 7.841 0.497 RESID 79 (A): N 121.156 121.156 121.217 -0.061 RESID 79 (A): HA 3.895 3.895 4.118 -0.223 RESID 79 (A): C 179.393 179.393 178.956 0.437 RESID 79 (A): CA 55.760 55.760 55.197 0.563 RESID 79 (A): CB 17.256 17.256 18.497 -1.241 RESID 79 (A): H 8.491 8.491 8.435 0.056 RESID 80 (T): N 114.097 114.097 112.465 1.632 RESID 80 (T): HA 4.048 4.048 4.187 -0.139 RESID 80 (T): C 177.034 177.034 176.520 0.514 RESID 80 (T): CA 66.139 66.139 65.739 0.400 RESID 80 (T): CB 69.243 69.243 69.145 0.098 RESID 80 (T): H 8.111 8.111 7.644 0.467 RESID 81 (R): N 121.321 121.321 120.116 1.205 RESID 81 (R): HA 3.943 3.943 4.085 -0.142 RESID 81 (R): C 177.546 177.546 178.077 -0.531 RESID 81 (R): CA 59.040 59.040 58.571 0.469 RESID 81 (R): CB 30.723 30.723 30.330 0.393 RESID 81 (R): H 7.893 7.893 7.679 0.214 RESID 82 (H): N 113.320 113.320 114.373 -1.053 RESID 82 (H): HA 4.709 4.709 4.548 0.161 RESID 82 (H): C 174.918 174.918 176.377 -1.459 RESID 82 (H): CA 56.162 56.162 57.401 -1.238 RESID 82 (H): CB 31.508 31.508 30.451 1.057 RESID 82 (H): H 7.684 7.684 7.949 -0.265 RESID 83 (G): N 109.763 109.763 107.010 2.753 RESID 83 (G): C 174.866 174.866 174.240 0.626 RESID 83 (G): CA 47.277 47.277 44.977 2.300 RESID 83 (G): H 7.707 7.707 7.679 0.028 RESID 84 (L): N 119.225 119.225 118.125 1.100 RESID 84 (L): HA 4.834 4.834 4.660 0.174 RESID 84 (L): C 174.880 174.880 176.425 -1.545 RESID 84 (L): CA 52.869 52.869 53.872 -1.003 RESID 84 (L): CB 45.083 45.083 42.924 2.159 RESID 84 (L): H 8.672 8.672 7.296 1.376 RESID 85 (N): N 117.042 117.042 118.224 -1.182 RESID 85 (N): HA 5.168 5.168 4.923 0.245 RESID 85 (N): C 175.212 175.212 174.264 0.948 RESID 85 (N): CA 51.858 51.858 52.296 -0.438 RESID 85 (N): CB 40.882 40.882 40.709 0.173 RESID 85 (N): H 8.955 8.955 7.849 1.106 RESID 86 (F): N 126.957 126.957 126.989 -0.032 RESID 86 (F): HA 4.441 4.441 4.456 -0.015 RESID 86 (F): C 173.744 173.744 174.817 -1.073 RESID 86 (F): CA 58.606 58.606 57.849 0.757 RESID 86 (F): CB 39.064 39.064 39.062 0.002 RESID 86 (F): H 9.221 9.221 8.923 0.298 RESID 87 (K): N 129.305 129.305 127.886 1.419 RESID 87 (K): HA 4.351 4.351 4.140 0.211 RESID 87 (K): C 175.203 175.203 175.979 -0.776 RESID 87 (K): CA 56.697 56.697 56.810 -0.113 RESID 87 (K): CB 33.574 33.574 33.346 0.228 RESID 87 (K): H 8.397 8.397 8.735 -0.338 RESID 88 (Q): N 110.785 110.785 114.391 -3.606 RESID 88 (Q): HA 4.391 4.391 4.262 0.129 RESID 88 (Q): C 185.308 185.308 173.682 11.626 RESID 88 (Q): CA 54.753 54.753 55.137 -0.384 RESID 88 (Q): H 6.855 6.855 7.537 -0.682 RESID 89 (S): N 113.927 113.927 115.106 -1.179 RESID 89 (S): HA 5.298 5.298 5.429 -0.131 RESID 89 (S): C 173.757 173.757 174.158 -0.401 RESID 89 (S): CA 56.776 56.776 56.940 -0.164 RESID 89 (S): CB 67.417 67.417 65.538 1.879 RESID 89 (S): H 8.718 8.718 8.524 0.194 RESID 90 (S): N 114.246 114.246 117.423 -3.177 RESID 90 (S): HA 4.597 4.597 4.772 -0.175 RESID 90 (S): CA 58.356 58.356 57.143 1.213 RESID 90 (S): CB 63.952 63.952 63.658 0.294 RESID 90 (S): H 8.479 8.479 8.516 -0.037 RESID 91 (G): N 116.101 116.101 108.129 7.972 RESID 91 (G): C 174.853 174.853 174.979 -0.126 RESID 91 (G): CA 47.155 47.155 45.293 1.862 RESID 91 (G): H 8.490 8.490 8.182 0.308 RESID 92 (G): N 107.199 107.199 108.188 -0.989 RESID 92 (G): CA 44.666 44.666 45.066 -0.401 RESID 92 (G): H 8.914 8.914 8.268 0.646 RESID 93 (I): N 118.958 118.958 115.406 3.552 RESID 93 (I): HA 4.738 4.738 4.808 -0.070 RESID 93 (I): C 175.050 175.050 173.432 1.618 RESID 93 (I): CA 58.535 58.535 60.024 -1.489 RESID 93 (I): CB 38.109 38.109 40.895 -2.786 RESID 93 (I): H 7.540 7.540 7.540 0.000 RESID 94 (A): N 131.032 131.032 128.729 2.303 RESID 94 (A): HA 4.728 4.728 5.353 -0.625 RESID 94 (A): C 174.512 174.512 177.047 -2.535 RESID 94 (A): CA 50.438 50.438 50.130 0.308 RESID 94 (A): CB 21.812 21.812 20.255 1.557 RESID 94 (A): H 9.561 9.561 9.168 0.393 RESID 95 (L): N 123.066 123.066 123.670 -0.604 RESID 95 (L): HA 4.963 4.963 5.314 -0.351 RESID 95 (L): C 174.922 174.922 175.934 -1.012 RESID 95 (L): CA 54.515 54.515 54.214 0.301 RESID 95 (L): CB 43.205 43.205 41.534 1.671 RESID 95 (L): H 8.641 8.641 8.857 -0.216 RESID 96 (L): N 124.843 124.843 123.397 1.446 RESID 96 (L): HA 5.171 5.171 5.283 -0.112 RESID 96 (L): C 175.059 175.059 176.764 -1.705 RESID 96 (L): CA 52.639 52.639 52.678 -0.039 RESID 96 (L): CB 44.269 44.269 44.601 -0.332 RESID 96 (L): H 9.235 9.235 9.083 0.152 RESID 97 (E): N 121.306 121.306 120.276 1.030 RESID 97 (E): HA 4.859 4.859 4.612 0.247 RESID 97 (E): C 175.343 175.343 175.552 -0.209 RESID 97 (E): CA 55.091 55.091 54.872 0.219 RESID 97 (E): CB 33.415 33.415 30.764 2.651 RESID 97 (E): H 9.113 9.113 8.459 0.654 RESID 98 (A): N 126.658 126.658 128.615 -1.957 RESID 98 (A): HA 4.774 4.774 4.322 0.452 RESID 98 (A): C 176.880 176.880 176.979 -0.099 RESID 98 (A): CA 50.595 50.595 51.939 -1.344 RESID 98 (A): CB 21.383 21.383 19.615 1.768 RESID 98 (A): H 8.731 8.731 8.463 0.268 RESID 99 (K): N 121.674 121.674 123.418 -1.744 RESID 99 (K): H 8.636 8.636 8.436 0.200 RESID 100 (P): HA 4.462 4.462 4.235 0.227 RESID 100 (P): CA 63.488 63.488 63.837 -0.349 RESID 100 (P): CB 32.186 32.186 31.072 1.114 RESID 101 (G): N 110.695 110.695 115.115 -4.420 RESID 101 (G): C 174.676 174.676 174.615 0.061 RESID 101 (G): CA 45.183 45.183 44.881 0.302 RESID 101 (G): H 8.709 8.709 8.337 0.372 RESID 102 (T): N 116.771 116.771 118.170 -1.399 RESID 102 (T): HA 4.134 4.134 4.290 -0.156 RESID 102 (T): CA 62.998 62.998 63.249 -0.251 RESID 102 (T): CB 69.736 69.736 69.445 0.291 RESID 102 (T): H 7.652 7.652 7.550 0.102 RESID 103 (D): N 125.950 125.950 127.714 -1.764 RESID 103 (D): HA 4.704 4.704 4.844 -0.140 RESID 103 (D): C 175.907 175.907 177.126 -1.219 RESID 103 (D): CA 52.747 52.747 53.424 -0.677 RESID 103 (D): CB 39.987 39.987 38.981 1.006 RESID 103 (D): H 8.849 8.849 8.621 0.228 RESID 104 (L): N 127.195 127.195 119.854 7.341 RESID 104 (L): HA 3.871 3.871 3.900 -0.029 RESID 104 (L): C 178.528 178.528 178.000 0.528 RESID 104 (L): CA 57.428 57.428 58.296 -0.868 RESID 104 (L): CB 42.182 42.182 41.411 0.771 RESID 104 (L): H 8.464 8.464 7.424 1.040 RESID 105 (N): N 116.748 116.748 117.151 -0.403 RESID 105 (N): HA 4.337 4.337 4.290 0.047 RESID 105 (N): C 177.999 177.999 176.763 1.236 RESID 105 (N): CA 56.542 56.542 56.715 -0.173 RESID 105 (N): CB 38.225 38.225 38.076 0.149 RESID 105 (N): H 8.225 8.225 8.499 -0.274 RESID 106 (A): N 123.704 123.704 121.527 2.177 RESID 106 (A): HA 4.086 4.086 4.237 -0.151 RESID 106 (A): C 181.021 181.021 179.102 1.919 RESID 106 (A): CA 54.884 54.884 54.101 0.783 RESID 106 (A): CB 17.983 17.983 18.670 -0.687 RESID 106 (A): H 7.810 7.810 7.524 0.286 RESID 107 (I): N 118.676 118.676 119.296 -0.620 RESID 107 (I): HA 3.654 3.654 3.454 0.200 RESID 107 (I): C 177.324 177.324 177.717 -0.393 RESID 107 (I): CA 63.835 63.835 65.028 -1.193 RESID 107 (I): CB 37.607 37.607 37.510 0.097 RESID 107 (I): H 7.582 7.582 7.430 0.152 RESID 108 (A): N 122.550 122.550 120.702 1.848 RESID 108 (A): HA 3.801 3.801 4.039 -0.238 RESID 108 (A): CA 56.078 56.078 55.513 0.565 RESID 108 (A): CB 17.937 17.937 18.082 -0.145 RESID 108 (A): H 8.551 8.551 7.733 0.818 RESID 109 (T): N 113.975 113.975 112.753 1.222 RESID 109 (T): HA 3.806 3.806 4.083 -0.278 RESID 109 (T): C 176.632 176.632 176.218 0.414 RESID 109 (T): CA 67.362 67.362 66.401 0.961 RESID 109 (T): CB 68.554 68.554 68.530 0.024 RESID 109 (T): H 8.197 8.197 7.376 0.821 RESID 110 (K): N 123.603 123.603 121.163 2.440 RESID 110 (K): HA 4.077 4.077 4.226 -0.149 RESID 110 (K): C 179.640 179.640 177.720 1.920 RESID 110 (K): CA 59.365 59.365 58.533 0.832 RESID 110 (K): CB 32.071 32.071 32.428 -0.357 RESID 110 (K): H 7.656 7.656 7.612 0.044 RESID 111 (L): N 120.492 120.492 119.136 1.356 RESID 111 (L): HA 3.857 3.857 4.228 -0.371 RESID 111 (L): C 179.289 179.289 178.814 0.475 RESID 111 (L): CA 58.115 58.115 57.703 0.412 RESID 111 (L): CB 41.115 41.115 42.040 -0.925 RESID 111 (L): H 8.441 8.441 7.506 0.935 RESID 112 (K): N 120.305 120.305 118.588 1.717 RESID 112 (K): HA 4.441 4.441 4.202 0.239 RESID 112 (K): C 181.574 181.574 178.743 2.831 RESID 112 (K): CA 59.611 59.611 58.925 0.686 RESID 112 (K): CB 32.293 32.293 31.903 0.390 RESID 112 (K): H 8.452 8.452 7.952 0.500 RESID 113 (S): N 116.992 116.992 113.884 3.108 RESID 113 (S): HA 4.389 4.389 4.254 0.135 RESID 113 (S): C 175.200 175.200 175.890 -0.690 RESID 113 (S): CA 61.260 61.260 60.526 0.734 RESID 113 (S): CB 62.863 62.863 63.002 -0.139 RESID 113 (S): H 7.995 7.995 7.875 0.120 RESID 114 (E): N 120.677 120.677 118.299 2.378 RESID 114 (E): HA 4.431 4.431 4.375 0.056 RESID 114 (E): C 176.506 176.506 176.865 -0.359 RESID 114 (E): CA 56.312 56.312 56.580 -0.268 RESID 114 (E): CB 29.397 29.397 30.939 -1.542 RESID 114 (E): H 7.577 7.577 7.941 -0.364 RESID 115 (G): N 107.383 107.383 107.754 -0.371 RESID 115 (G): C 174.019 174.019 173.546 0.473 RESID 115 (G): CA 45.498 45.498 44.773 0.725 RESID 115 (G): H 7.947 7.947 7.706 0.241 RESID 116 (V): N 121.389 121.389 120.235 1.154 RESID 116 (V): HA 4.132 4.132 4.180 -0.048 RESID 116 (V): C 175.092 175.092 174.643 0.449 RESID 116 (V): CA 61.077 61.077 60.379 0.698 RESID 116 (V): CB 33.043 33.043 31.807 1.236 RESID 116 (V): H 7.704 7.704 7.419 0.285 RESID 117 (N): N 125.670 125.670 127.207 -1.537 RESID 117 (N): HA 4.794 4.794 4.782 0.012 RESID 117 (N): C 173.847 173.847 174.230 -0.383 RESID 117 (N): CA 53.204 53.204 53.312 -0.108 RESID 117 (N): CB 38.001 38.001 38.839 -0.838 RESID 117 (N): H 9.161 9.161 8.374 0.787 RESID 118 (V): N 121.648 121.648 118.968 2.680 RESID 118 (V): HA 5.273 5.273 4.957 0.316 RESID 118 (V): C 173.553 173.553 173.676 -0.123 RESID 118 (V): CA 58.505 58.505 59.185 -0.680 RESID 118 (V): CB 35.089 35.089 35.172 -0.083 RESID 118 (V): H 7.811 7.811 7.761 0.050 RESID 119 (Q): N 124.298 124.298 119.187 5.111 RESID 119 (Q): HA 4.653 4.653 4.680 -0.027 RESID 119 (Q): C 174.263 174.263 174.343 -0.080 RESID 119 (Q): CA 54.243 54.243 54.154 0.089 RESID 119 (Q): CB 32.526 32.526 32.314 0.212 RESID 119 (Q): H 8.746 8.746 8.085 0.661 RESID 120 (I): N 122.997 122.997 127.439 -4.442 RESID 120 (I): HA 4.448 4.448 4.143 0.305 RESID 120 (I): C 175.616 175.616 175.716 -0.100 RESID 120 (I): CA 60.957 60.957 60.469 0.488 RESID 120 (I): CB 39.930 39.930 35.877 4.053 RESID 120 (I): H 8.670 8.670 8.572 0.098 RESID 121 (E): N 128.460 128.460 127.719 0.741 RESID 121 (E): HA 4.495 4.495 4.499 -0.004 RESID 121 (E): C 175.490 175.490 174.918 0.572 RESID 121 (E): CA 55.649 55.649 55.075 0.574 RESID 121 (E): CB 31.190 31.190 31.570 -0.380 RESID 121 (E): H 8.641 8.641 8.067 0.574 RESID 122 (L): N 126.756 126.756 123.664 3.092 RESID 122 (L): HA 4.579 4.579 4.662 -0.083 RESID 122 (L): C 177.291 177.291 176.994 0.297 RESID 122 (L): CA 54.512 54.512 53.594 0.918 RESID 122 (L): CB 42.422 42.422 44.483 -2.061 RESID 122 (L): H 8.642 8.642 8.390 0.252 RESID 123 (S): N 117.273 117.273 116.206 1.067 RESID 123 (S): HA 4.430 4.430 4.634 -0.204 RESID 123 (S): C 175.066 175.066 174.668 0.398 RESID 123 (S): CA 58.499 58.499 58.319 0.180 RESID 123 (S): CB 63.946 63.946 63.609 0.336 RESID 123 (S): H 8.496 8.496 8.553 -0.057 RESID 124 (G): N 111.280 111.280 109.189 2.091 RESID 124 (G): C 174.099 174.099 174.059 0.040 RESID 124 (G): CA 45.379 45.379 44.957 0.422 RESID 124 (G): H 8.566 8.566 8.255 0.311 RESID 125 (A): N 123.586 123.586 122.035 1.551 RESID 125 (A): HA 4.307 4.307 4.872 -0.565 RESID 125 (A): C 177.915 177.915 178.015 -0.100 RESID 125 (A): CA 52.617 52.617 52.335 0.282 RESID 125 (A): CB 19.308 19.308 19.164 0.144 RESID 125 (A): H 8.158 8.158 8.387 -0.229 RESID 126 (E): N 120.076 120.076 119.535 0.541 RESID 126 (E): HA 4.351 4.351 4.903 -0.552 RESID 126 (E): C 176.544 176.544 175.694 0.850 RESID 126 (E): CA 56.883 56.883 55.459 1.424 RESID 126 (E): CB 30.610 30.610 30.408 0.202 RESID 126 (E): H 8.524 8.524 8.409 0.115 RESID 127 (Q): N 121.453 121.453 118.523 2.930 RESID 127 (Q): HA 4.307 4.307 4.782 -0.475 RESID 127 (Q): C 175.691 175.691 174.320 1.371 RESID 127 (Q): CA 55.580 55.580 54.752 0.828 RESID 127 (Q): CB 29.703 29.703 31.572 -1.869 RESID 127 (Q): H 8.356 8.356 8.603 -0.247 RESID 128 (Q): N 122.570 122.570 119.269 3.301 RESID 128 (Q): HA 4.585 4.585 4.692 -0.107 RESID 128 (Q): CA 53.744 53.744 54.324 -0.580 RESID 128 (Q): CB 28.864 28.864 30.167 -1.303 RESID 128 (Q): H 8.348 8.348 8.533 -0.185 RESID 129 (P): HA 4.401 4.401 4.544 -0.143 RESID 129 (P): C 175.988 175.988 176.939 -0.951 RESID 129 (P): CA 63.449 63.449 62.644 0.805 RESID 129 (P): CB 31.957 31.957 32.208 -0.251 N HA C CA CB H RESID 3 (S): 1.215 -0.056 1.523 0.849 -1.040 0.295 RESID 4 (V): 0.607 0.025 1.979 -0.619 -0.668 -0.036 RESID 5 (T): -1.059 -0.021 -0.538 -0.182 -0.010 0.197 RESID 6 (M): -1.767 ----- ----- 1.760 0.781 -0.554 RESID 7 (D): ----- -0.219 ----- 1.129 -1.487 ----- RESID 8 (G): 5.075 ----- ----- 0.241 ----- 0.132 RESID 9 (K): -1.051 -0.089 ----- ----- ----- -0.026 RESID 10 (Q): -1.442 0.019 ----- -0.169 0.737 0.014 RESID 11 (Y): -1.118 -0.640 ----- -1.236 3.339 0.308 RESID 12 (S): 1.616 0.024 ----- -0.109 -0.853 0.686 RESID 13 (T): -4.021 0.218 ----- -2.003 2.497 -0.049 RESID 14 (I): -2.201 ----- ----- ----- ----- 0.966 RESID 15 (E): 0.049 ----- ----- ----- ----- -0.059 RESID 16 (V): 3.947 0.000 ----- 1.018 1.496 1.142 RESID 17 (N): -3.432 0.708 ----- -0.564 0.109 0.164 RESID 18 (G): ----- ----- ----- ----- ----- 0.463 RESID 19 (Q): 0.149 ----- ----- ----- ----- 0.197 RESID 20 (T): 1.182 0.099 ----- 3.235 -0.779 0.063 RESID 21 (Y): 3.673 -0.578 ----- 0.060 3.748 1.175 RESID 22 (L): -1.439 -0.687 ----- 2.390 -0.511 0.526 RESID 24 (P): ----- -0.181 ----- 0.493 -0.287 ----- RESID 25 (D): -0.107 -0.186 ----- 0.121 -0.613 -0.337 RESID 26 (N): ----- 0.062 ----- -0.465 -0.226 ----- RESID 27 (G): 0.606 ----- ----- 0.492 ----- -1.005 RESID 28 (S): -1.076 -0.127 ----- 2.438 -1.319 0.237 RESID 29 (K): -1.072 -0.308 ----- -0.135 -0.665 -0.350 RESID 30 (K): -0.019 -0.203 ----- -0.287 -0.149 -0.292 RESID 31 (R): -0.701 -0.230 ----- 0.828 0.675 0.084 RESID 32 (V): 3.836 -0.370 ----- 0.485 -0.494 -0.172 RESID 33 (A): -0.064 -0.163 ----- 0.370 -0.449 0.057 RESID 34 (R): -2.649 -0.421 ----- 0.992 -0.729 -0.245 RESID 35 (S): -1.985 -0.192 ----- 1.055 -0.375 -0.309 RESID 36 (L): 0.607 -0.629 ----- 0.348 -1.874 -0.116 RESID 37 (D): -4.399 -0.735 ----- 0.276 -1.883 -0.782 RESID 38 (S): 0.023 -0.542 ----- 1.110 -0.406 -0.245 RESID 39 (K): 0.208 -0.620 ----- 1.338 -2.725 -0.167 RESID 40 (V): 1.223 0.182 ----- -1.217 -0.820 -0.547 RESID 41 (P): ----- -0.225 ----- -0.364 1.520 ----- RESID 42 (Q): -1.523 -0.150 ----- 0.095 -0.841 -0.100 RESID 43 (Q): -1.702 -0.354 ----- 0.008 -0.851 -0.281 RESID 44 (T): -1.220 -0.382 ----- 0.276 -0.447 -0.012 RESID 45 (L): 1.160 -0.075 ----- -0.186 -0.845 -0.051 RESID 46 (R): -2.064 -0.465 ----- 0.897 -1.526 -0.503 RESID 47 (R): 0.801 ----- ----- ----- ----- -0.288 RESID 48 (G): ----- ----- ----- 0.493 ----- ----- RESID 49 (D): -3.849 -0.001 ----- 0.397 -0.513 0.158 RESID 50 (V): -6.901 -0.376 ----- 0.403 0.394 -0.356 RESID 51 (L): -4.205 -0.455 ----- -0.189 -0.467 -0.140 RESID 52 (M): ----- -0.137 ----- -0.559 -1.131 ----- RESID 53 (Q): -1.705 -0.872 ----- 0.079 -2.049 -0.787 RESID 54 (G): 0.729 ----- ----- 0.191 ----- -0.582 RESID 55 (A): 0.181 -1.050 0.222 0.040 -0.716 -2.268 RESID 56 (A): -2.418 -0.881 1.081 0.544 -1.082 -0.818 RESID 57 (S): -0.593 0.221 ----- -1.393 0.404 -0.128 RESID 58 (P): ----- -0.145 1.197 -0.057 -0.178 ----- RESID 59 (E): -0.558 -0.242 1.721 0.783 -1.165 0.172 RESID 60 (L): 0.052 -0.269 1.120 0.061 -1.010 -0.336 RESID 61 (T): -1.446 -0.191 0.921 -0.054 0.906 -0.307 RESID 62 (V): -3.252 -0.075 2.415 1.054 -1.023 -0.139 RESID 63 (S): 0.329 -0.175 1.279 0.792 -0.896 0.227 RESID 64 (G): -0.205 ----- ----- -0.416 ----- -0.367 RESID 65 (T): -1.174 -0.260 ----- -0.439 -0.516 0.616 RESID 66 (L): 0.917 0.266 0.087 -1.252 -2.310 0.448 RESID 67 (L): -1.338 0.183 1.260 -0.095 0.456 0.020 RESID 68 (V): -4.314 0.644 -0.227 -0.627 0.130 0.374 RESID 69 (E): -3.102 0.380 -1.485 -1.380 0.086 -0.610 RESID 70 (A): 2.111 0.015 -0.781 0.271 0.195 0.249 RESID 71 (D): -2.741 -0.169 -1.700 -0.634 -2.034 -0.379 RESID 72 (D): -1.142 0.403 0.362 1.317 -0.824 0.011 RESID 73 (A): 0.535 -0.100 1.764 0.643 -0.413 -0.140 RESID 74 (S): 2.999 -0.050 0.767 1.611 -1.209 0.900 RESID 75 (A): -0.604 0.034 0.314 0.088 0.843 1.215 RESID 76 (K): 0.222 -0.166 0.650 0.909 0.545 0.531 RESID 77 (A): 1.664 0.025 1.309 0.639 -0.378 -0.088 RESID 78 (L): 1.224 -0.080 -0.290 0.690 0.468 0.497 RESID 79 (A): -0.061 -0.223 0.437 0.563 -1.241 0.056 RESID 80 (T): 1.632 -0.139 0.514 0.400 0.098 0.467 RESID 81 (R): 1.205 -0.142 -0.531 0.469 0.393 0.214 RESID 82 (H): -1.053 0.161 -1.459 -1.238 1.057 -0.265 RESID 83 (G): 2.753 ----- 0.626 2.300 ----- 0.028 RESID 84 (L): 1.100 0.174 -1.545 -1.003 2.159 1.376 RESID 85 (N): -1.182 0.245 0.948 -0.438 0.173 1.106 RESID 86 (F): -0.032 -0.015 -1.073 0.757 0.002 0.298 RESID 87 (K): 1.419 0.211 -0.776 -0.113 0.228 -0.338 RESID 88 (Q): -3.606 0.129 11.626 -0.384 ----- -0.682 RESID 89 (S): -1.179 -0.131 -0.401 -0.164 1.879 0.194 RESID 90 (S): -3.177 -0.175 ----- 1.213 0.294 -0.037 RESID 91 (G): 7.972 ----- -0.126 1.862 ----- 0.308 RESID 92 (G): -0.989 ----- ----- -0.401 ----- 0.646 RESID 93 (I): 3.552 -0.070 1.618 -1.489 -2.786 0.000 RESID 94 (A): 2.303 -0.625 -2.535 0.308 1.557 0.393 RESID 95 (L): -0.604 -0.351 -1.012 0.301 1.671 -0.216 RESID 96 (L): 1.446 -0.112 -1.705 -0.039 -0.332 0.152 RESID 97 (E): 1.030 0.247 -0.209 0.219 2.651 0.654 RESID 98 (A): -1.957 0.452 -0.099 -1.344 1.768 0.268 RESID 99 (K): -1.744 ----- ----- ----- ----- 0.200 RESID 100 (P): ----- 0.227 ----- -0.349 1.114 ----- RESID 101 (G): -4.420 ----- 0.061 0.302 ----- 0.372 RESID 102 (T): -1.399 -0.156 ----- -0.251 0.291 0.102 RESID 103 (D): -1.764 -0.140 -1.219 -0.677 1.006 0.228 RESID 104 (L): 7.341 -0.029 0.528 -0.868 0.771 1.040 RESID 105 (N): -0.403 0.047 1.236 -0.173 0.149 -0.274 RESID 106 (A): 2.177 -0.151 1.919 0.783 -0.687 0.286 RESID 107 (I): -0.620 0.200 -0.393 -1.193 0.097 0.152 RESID 108 (A): 1.848 -0.238 ----- 0.565 -0.145 0.818 RESID 109 (T): 1.222 -0.278 0.414 0.961 0.024 0.821 RESID 110 (K): 2.440 -0.149 1.920 0.832 -0.357 0.044 RESID 111 (L): 1.356 -0.371 0.475 0.412 -0.925 0.935 RESID 112 (K): 1.717 0.239 2.831 0.686 0.390 0.500 RESID 113 (S): 3.108 0.135 -0.690 0.734 -0.139 0.120 RESID 114 (E): 2.378 0.056 -0.359 -0.268 -1.542 -0.364 RESID 115 (G): -0.371 ----- 0.473 0.725 ----- 0.241 RESID 116 (V): 1.154 -0.048 0.449 0.698 1.236 0.285 RESID 117 (N): -1.537 0.012 -0.383 -0.108 -0.838 0.787 RESID 118 (V): 2.680 0.316 -0.123 -0.680 -0.083 0.050 RESID 119 (Q): 5.111 -0.027 -0.080 0.089 0.212 0.661 RESID 120 (I): -4.442 0.305 -0.100 0.488 4.053 0.098 RESID 121 (E): 0.741 -0.004 0.572 0.574 -0.380 0.574 RESID 122 (L): 3.092 -0.083 0.297 0.918 -2.061 0.252 RESID 123 (S): 1.067 -0.204 0.398 0.180 0.336 -0.057 RESID 124 (G): 2.091 ----- 0.040 0.422 ----- 0.311 RESID 125 (A): 1.551 -0.565 -0.100 0.282 0.144 -0.229 RESID 126 (E): 0.541 -0.552 0.850 1.424 0.202 0.115 RESID 127 (Q): 2.930 -0.475 1.371 0.828 -1.869 -0.247 RESID 128 (Q): 3.301 -0.107 ----- -0.580 -1.303 -0.185 RESID 129 (P): ----- -0.143 -0.951 0.805 -0.251 ----- DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 117 Average Difference: -0.023 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 133 Average Difference: 0.102 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.771 ppm Count: 69 Average Difference: -0.416 +/- 1.734 ppm DATA CS_STAT_INFO CA RMS: 0.886 ppm Count: 120 Average Difference: -0.227 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 108 Average Difference: 0.120 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 118 Average Difference: -0.084 +/- 0.511 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 122.296 -0.100 RESID 2 (E): HA 4.235 4.235 4.807 -0.572 RESID 2 (E): C 175.712 175.712 175.384 0.328 RESID 2 (E): CA 56.632 56.632 56.162 0.470 RESID 2 (E): CB 29.971 29.971 30.860 -0.889 RESID 2 (E): H 8.617 8.617 8.636 -0.019 RESID 3 (S): N 116.623 116.623 116.795 -0.172 RESID 3 (S): HA 4.597 4.597 4.683 -0.086 RESID 3 (S): C 174.294 174.294 173.127 1.167 RESID 3 (S): CA 58.386 58.386 58.067 0.319 RESID 3 (S): CB 64.039 64.039 63.900 0.139 RESID 3 (S): H 8.305 8.305 8.418 -0.113 RESID 4 (V): N 121.759 121.759 120.938 0.821 RESID 4 (V): HA 4.309 4.309 4.812 -0.503 RESID 4 (V): C 176.177 176.177 173.985 2.192 RESID 4 (V): CA 61.709 61.709 61.385 0.324 RESID 4 (V): CB 33.355 33.355 34.455 -1.100 RESID 4 (V): H 8.303 8.303 8.783 -0.480 RESID 5 (T): N 118.335 118.335 118.419 -0.084 RESID 5 (T): HA 4.592 4.592 4.891 -0.299 RESID 5 (T): C 173.579 173.579 173.253 0.326 RESID 5 (T): CA 62.022 62.022 61.657 0.365 RESID 5 (T): CB 70.047 70.047 70.934 -0.887 RESID 5 (T): H 8.319 8.319 8.279 0.040 RESID 6 (M): N 123.858 123.858 121.997 1.861 RESID 6 (M): CA 57.260 57.260 54.535 2.725 RESID 6 (M): CB 33.780 33.780 34.219 -0.439 RESID 6 (M): H 8.035 8.035 8.434 -0.399 RESID 7 (D): HA 4.497 4.497 4.744 -0.247 RESID 7 (D): CA 55.150 55.150 54.809 0.341 RESID 7 (D): CB 41.264 41.264 42.587 -1.323 RESID 8 (G): N 114.130 114.130 110.885 3.245 RESID 8 (G): CA 45.613 45.613 45.191 0.422 RESID 8 (G): H 8.386 8.386 8.342 0.044 RESID 9 (K): N 120.803 120.803 121.940 -1.137 RESID 9 (K): HA 4.344 4.344 4.522 -0.178 RESID 9 (K): H 8.021 8.021 8.293 -0.272 RESID 10 (Q): N 120.522 120.522 122.142 -1.620 RESID 10 (Q): HA 4.467 4.467 4.442 0.025 RESID 10 (Q): CA 55.281 55.281 55.469 -0.188 RESID 10 (Q): CB 30.410 30.410 28.821 1.589 RESID 10 (Q): H 8.246 8.246 7.950 0.296 RESID 11 (Y): N 121.213 121.213 121.396 -0.183 RESID 11 (Y): HA 4.299 4.299 5.253 -0.954 RESID 11 (Y): CA 56.949 56.949 57.999 -1.050 RESID 11 (Y): CB 43.274 43.274 41.663 1.611 RESID 11 (Y): H 8.873 8.873 9.107 -0.234 RESID 12 (S): N 117.406 117.406 116.599 0.807 RESID 12 (S): HA 4.715 4.715 4.763 -0.048 RESID 12 (S): CA 57.374 57.374 57.828 -0.454 RESID 12 (S): CB 63.946 63.946 64.754 -0.808 RESID 12 (S): H 9.047 9.047 8.598 0.449 RESID 13 (T): N 112.091 112.091 117.101 -5.010 RESID 13 (T): HA 4.929 4.929 4.886 0.043 RESID 13 (T): CA 60.716 60.716 62.209 -1.493 RESID 13 (T): CB 71.808 71.808 69.156 2.652 RESID 13 (T): H 8.235 8.235 8.290 -0.055 RESID 14 (I): N 120.891 120.891 122.948 -2.057 RESID 14 (I): H 9.108 9.108 7.740 1.368 RESID 15 (E): N 127.598 127.598 123.062 4.536 RESID 15 (E): H 8.300 8.300 8.461 -0.161 RESID 16 (V): N 126.224 126.224 117.845 8.379 RESID 16 (V): HA 4.284 4.284 4.385 -0.101 RESID 16 (V): CA 61.835 61.835 60.544 1.291 RESID 16 (V): CB 34.896 34.896 34.733 0.163 RESID 16 (V): H 9.320 9.320 7.823 1.497 RESID 17 (N): N 123.394 123.394 121.200 2.194 RESID 17 (N): HA 5.164 5.164 4.518 0.646 RESID 17 (N): CA 53.549 53.549 53.827 -0.278 RESID 17 (N): CB 37.215 37.215 37.551 -0.336 RESID 17 (N): H 9.310 9.310 8.732 0.578 RESID 18 (G): H 9.024 9.024 8.310 0.714 RESID 19 (Q): N 119.994 119.994 119.523 0.471 RESID 19 (Q): H 7.990 7.990 8.094 -0.104 RESID 20 (T): N 117.472 117.472 116.124 1.348 RESID 20 (T): HA 4.384 4.384 4.649 -0.265 RESID 20 (T): CA 63.334 63.334 60.790 2.544 RESID 20 (T): CB 69.401 69.401 70.283 -0.882 RESID 20 (T): H 8.401 8.401 8.340 0.061 RESID 21 (Y): N 126.847 126.847 120.697 6.150 RESID 21 (Y): HA 4.162 4.162 4.986 -0.824 RESID 21 (Y): CA 57.487 57.487 57.305 0.182 RESID 21 (Y): CB 43.330 43.330 39.658 3.672 RESID 21 (Y): H 9.367 9.367 8.333 1.034 RESID 22 (L): N 118.537 118.537 124.622 -6.085 RESID 22 (L): HA 4.192 4.192 4.619 -0.427 RESID 22 (L): CA 56.922 56.922 54.376 2.546 RESID 22 (L): CB 43.212 43.212 44.116 -0.904 RESID 22 (L): H 9.060 9.060 8.477 0.583 RESID 24 (P): HA 4.391 4.391 4.582 -0.191 RESID 24 (P): CA 63.334 63.334 62.808 0.526 RESID 24 (P): CB 32.140 32.140 32.352 -0.212 RESID 25 (D): N 121.554 121.554 123.329 -1.775 RESID 25 (D): HA 4.592 4.592 4.837 -0.245 RESID 25 (D): CA 54.308 54.308 54.087 0.222 RESID 25 (D): CB 41.087 41.087 41.113 -0.026 RESID 25 (D): H 8.324 8.324 8.527 -0.203 RESID 26 (N): HA 4.739 4.739 4.695 0.044 RESID 26 (N): CA 52.656 52.656 53.662 -1.006 RESID 26 (N): CB 39.132 39.132 39.653 -0.521 RESID 27 (G): N 109.206 109.206 110.599 -1.393 RESID 27 (G): CA 45.414 45.414 45.105 0.309 RESID 27 (G): H 8.494 8.494 8.600 -0.106 RESID 28 (S): N 116.238 116.238 116.538 -0.300 RESID 28 (S): HA 4.384 4.384 4.508 -0.124 RESID 28 (S): CA 60.226 60.226 58.386 1.840 RESID 28 (S): CB 63.818 63.818 63.954 -0.136 RESID 28 (S): H 8.372 8.372 8.257 0.115 RESID 29 (K): N 121.905 121.905 122.983 -1.078 RESID 29 (K): HA 4.331 4.331 4.539 -0.208 RESID 29 (K): CA 56.353 56.353 56.484 -0.131 RESID 29 (K): CB 33.347 33.347 32.649 0.698 RESID 29 (K): H 8.027 8.027 8.278 -0.251 RESID 30 (K): N 122.663 122.663 120.890 1.773 RESID 30 (K): HA 4.294 4.294 4.526 -0.232 RESID 30 (K): CA 56.214 56.214 56.099 0.115 RESID 30 (K): CB 33.171 33.171 33.291 -0.120 RESID 30 (K): H 8.223 8.223 8.416 -0.193 RESID 31 (R): N 123.469 123.469 121.755 1.714 RESID 31 (R): HA 4.355 4.355 4.409 -0.054 RESID 31 (R): CA 56.295 56.295 55.579 0.716 RESID 31 (R): CB 31.854 31.854 30.227 1.627 RESID 31 (R): H 8.404 8.404 8.597 -0.193 RESID 32 (V): N 122.456 122.456 119.262 3.194 RESID 32 (V): HA 4.243 4.243 4.651 -0.408 RESID 32 (V): CA 62.316 62.316 61.292 1.024 RESID 32 (V): CB 32.863 32.863 31.343 1.520 RESID 32 (V): H 8.214 8.214 7.962 0.252 RESID 33 (A): N 127.685 127.685 130.582 -2.897 RESID 33 (A): HA 4.302 4.302 4.490 -0.188 RESID 33 (A): CA 52.617 52.617 52.239 0.378 RESID 33 (A): CB 19.308 19.308 19.585 -0.277 RESID 33 (A): H 8.374 8.374 8.372 0.002 RESID 34 (R): N 119.922 119.922 122.249 -2.327 RESID 34 (R): HA 4.323 4.323 4.862 -0.539 RESID 34 (R): CA 56.820 56.820 55.593 1.228 RESID 34 (R): CB 30.160 30.160 31.147 -0.987 RESID 34 (R): H 8.652 8.652 8.875 -0.223 RESID 35 (S): N 116.881 116.881 117.928 -1.047 RESID 35 (S): HA 4.543 4.543 4.552 -0.009 RESID 35 (S): CA 58.440 58.440 57.916 0.524 RESID 35 (S): CB 64.094 64.094 64.660 -0.566 RESID 35 (S): H 8.359 8.359 8.665 -0.306 RESID 36 (L): N 124.595 124.595 124.417 0.178 RESID 36 (L): HA 4.373 4.373 4.891 -0.518 RESID 36 (L): CA 55.594 55.594 55.182 0.412 RESID 36 (L): CB 42.278 42.278 43.562 -1.284 RESID 36 (L): H 8.546 8.546 8.892 -0.346 RESID 37 (D): N 119.422 119.422 124.612 -5.190 RESID 37 (D): HA 4.592 4.592 5.062 -0.470 RESID 37 (D): CA 54.308 54.308 53.759 0.549 RESID 37 (D): CB 41.182 41.182 42.320 -1.138 RESID 37 (D): H 8.186 8.186 8.679 -0.493 RESID 38 (S): N 116.413 116.413 116.640 -0.227 RESID 38 (S): HA 4.450 4.450 4.914 -0.464 RESID 38 (S): CA 58.499 58.499 58.198 0.301 RESID 38 (S): CB 63.818 63.818 64.148 -0.330 RESID 38 (S): H 8.177 8.177 8.583 -0.406 RESID 39 (K): N 123.095 123.095 124.884 -1.789 RESID 39 (K): HA 4.337 4.337 4.888 -0.551 RESID 39 (K): CA 56.679 56.679 55.876 0.803 RESID 39 (K): CB 32.232 32.232 33.655 -1.423 RESID 39 (K): H 8.379 8.379 8.281 0.098 RESID 40 (V): N 122.475 122.475 123.231 -0.756 RESID 40 (V): HA 4.388 4.388 4.284 0.104 RESID 40 (V): CA 60.161 60.161 60.795 -0.634 RESID 40 (V): CB 32.615 32.615 32.838 -0.223 RESID 40 (V): H 8.069 8.069 8.442 -0.373 RESID 41 (P): HA 4.421 4.421 4.571 -0.150 RESID 41 (P): CA 62.758 62.758 63.040 -0.282 RESID 41 (P): CB 32.307 32.307 30.344 1.963 RESID 42 (Q): N 121.230 121.230 122.016 -0.786 RESID 42 (Q): HA 4.279 4.279 4.385 -0.106 RESID 42 (Q): CA 56.028 56.028 56.088 -0.060 RESID 42 (Q): CB 29.719 29.719 30.331 -0.612 RESID 42 (Q): H 8.482 8.482 8.447 0.035 RESID 43 (Q): N 121.831 121.831 125.250 -3.419 RESID 43 (Q): HA 4.389 4.389 4.629 -0.240 RESID 43 (Q): CA 55.924 55.924 55.956 -0.032 RESID 43 (Q): CB 29.529 29.529 30.511 -0.982 RESID 43 (Q): H 8.506 8.506 8.789 -0.283 RESID 44 (T): N 116.251 116.251 120.165 -3.914 RESID 44 (T): HA 4.302 4.302 4.557 -0.255 RESID 44 (T): CA 61.922 61.922 61.939 -0.017 RESID 44 (T): CB 69.811 69.811 69.518 0.293 RESID 44 (T): H 8.231 8.231 8.645 -0.414 RESID 45 (L): N 125.046 125.046 126.689 -1.643 RESID 45 (L): HA 4.498 4.498 4.628 -0.130 RESID 45 (L): CA 55.107 55.107 55.899 -0.792 RESID 45 (L): CB 42.812 42.812 43.265 -0.453 RESID 45 (L): H 8.257 8.257 8.486 -0.229 RESID 46 (R): N 120.522 120.522 124.220 -3.698 RESID 46 (R): HA 4.233 4.233 4.549 -0.316 RESID 46 (R): CA 56.464 56.464 56.085 0.379 RESID 46 (R): CB 29.971 29.971 31.882 -1.911 RESID 46 (R): H 8.007 8.007 8.477 -0.470 RESID 47 (R): N 121.010 121.010 121.877 -0.867 RESID 47 (R): H 8.324 8.324 8.987 -0.663 RESID 48 (G): CA 45.340 45.340 44.923 0.417 RESID 49 (D): N 120.513 120.513 123.589 -3.076 RESID 49 (D): HA 4.619 4.619 4.630 -0.011 RESID 49 (D): CA 54.330 54.330 54.117 0.213 RESID 49 (D): CB 41.163 41.163 41.602 -0.439 RESID 49 (D): H 8.225 8.225 8.254 -0.029 RESID 50 (V): N 119.718 119.718 119.879 -0.161 RESID 50 (V): HA 4.072 4.072 4.601 -0.529 RESID 50 (V): CA 62.402 62.402 61.730 0.672 RESID 50 (V): CB 32.794 32.794 32.868 -0.074 RESID 50 (V): H 8.024 8.024 8.229 -0.205 RESID 51 (L): N 125.249 125.249 128.729 -3.480 RESID 51 (L): HA 4.346 4.346 4.539 -0.193 RESID 51 (L): CA 55.370 55.370 55.474 -0.104 RESID 51 (L): CB 42.379 42.379 42.910 -0.530 RESID 51 (L): H 8.305 8.305 8.484 -0.179 RESID 52 (M): HA 4.458 4.458 4.795 -0.337 RESID 52 (M): CA 55.417 55.417 55.748 -0.331 RESID 52 (M): CB 32.264 32.264 33.250 -0.986 RESID 53 (Q): N 121.447 121.447 123.811 -2.364 RESID 53 (Q): HA 4.307 4.307 4.496 -0.189 RESID 53 (Q): CA 56.214 56.214 55.823 0.391 RESID 53 (Q): CB 29.697 29.697 29.551 0.146 RESID 53 (Q): H 8.373 8.373 8.037 0.336 RESID 54 (G): N 110.484 110.484 107.381 3.103 RESID 54 (G): CA 45.250 45.250 45.402 -0.152 RESID 54 (G): H 8.456 8.456 9.320 -0.864 RESID 55 (A): N 123.673 123.673 122.258 1.415 RESID 55 (A): HA 4.307 4.307 4.434 -0.127 RESID 55 (A): C 177.397 177.397 176.129 1.268 RESID 55 (A): CA 52.617 52.617 52.425 0.192 RESID 55 (A): CB 19.308 19.308 19.954 -0.646 RESID 55 (A): H 8.113 8.113 8.038 0.075 RESID 56 (A): N 123.295 123.295 125.619 -2.324 RESID 56 (A): HA 4.303 4.303 4.698 -0.395 RESID 56 (A): C 177.446 177.446 175.819 1.627 RESID 56 (A): CA 52.433 52.433 52.669 -0.236 RESID 56 (A): CB 19.308 19.308 20.090 -0.782 RESID 56 (A): H 8.297 8.297 7.997 0.300 RESID 57 (S): N 116.534 116.534 117.591 -1.057 RESID 57 (S): HA 4.737 4.737 4.689 0.048 RESID 57 (S): CA 56.332 56.332 57.966 -1.634 RESID 57 (S): CB 63.567 63.567 63.450 0.117 RESID 57 (S): H 8.258 8.258 8.618 -0.360 RESID 58 (P): HA 4.402 4.402 4.864 -0.462 RESID 58 (P): C 176.874 176.874 175.588 1.286 RESID 58 (P): CA 63.357 63.357 63.287 0.070 RESID 58 (P): CB 32.035 32.035 32.930 -0.895 RESID 59 (E): N 120.545 120.545 120.711 -0.166 RESID 59 (E): HA 4.236 4.236 4.780 -0.544 RESID 59 (E): C 176.383 176.383 174.440 1.943 RESID 59 (E): CA 56.575 56.575 55.654 0.921 RESID 59 (E): CB 30.103 30.103 31.421 -1.318 RESID 59 (E): H 8.556 8.556 8.690 -0.134 RESID 60 (L): N 122.946 122.946 122.521 0.425 RESID 60 (L): HA 4.444 4.444 4.747 -0.303 RESID 60 (L): C 177.201 177.201 174.671 2.530 RESID 60 (L): CA 55.120 55.120 54.744 0.376 RESID 60 (L): CB 42.288 42.288 43.291 -1.003 RESID 60 (L): H 8.205 8.205 8.351 -0.146 RESID 61 (T): N 115.168 115.168 116.875 -1.707 RESID 61 (T): HA 4.380 4.380 4.567 -0.187 RESID 61 (T): C 174.201 174.201 172.122 2.079 RESID 61 (T): CA 61.792 61.792 62.219 -0.428 RESID 61 (T): CB 69.770 69.770 70.319 -0.549 RESID 61 (T): H 8.149 8.149 8.224 -0.075 RESID 62 (V): N 121.650 121.650 125.061 -3.411 RESID 62 (V): HA 4.319 4.319 4.463 -0.144 RESID 62 (V): C 175.921 175.921 173.557 2.364 RESID 62 (V): CA 61.709 61.709 60.789 0.920 RESID 62 (V): CB 33.355 33.355 34.804 -1.450 RESID 62 (V): H 8.091 8.091 8.031 0.060 RESID 63 (S): N 120.076 120.076 121.085 -1.009 RESID 63 (S): HA 4.542 4.542 4.743 -0.201 RESID 63 (S): C 174.254 174.254 173.055 1.199 RESID 63 (S): CA 58.375 58.375 57.408 0.966 RESID 63 (S): CB 64.196 64.196 65.945 -1.749 RESID 63 (S): H 8.524 8.524 8.255 0.269 RESID 64 (G): N 109.912 109.912 109.190 0.722 RESID 64 (G): CA 45.384 45.384 46.044 -0.660 RESID 64 (G): H 8.255 8.255 8.491 -0.236 RESID 65 (T): N 114.200 114.200 116.113 -1.913 RESID 65 (T): HA 4.929 4.929 5.177 -0.248 RESID 65 (T): CA 60.826 60.826 61.487 -0.661 RESID 65 (T): CB 71.805 71.805 72.548 -0.743 RESID 65 (T): H 8.468 8.468 7.942 0.526 RESID 66 (L): N 122.673 122.673 122.734 -0.061 RESID 66 (L): HA 4.921 4.921 4.701 0.220 RESID 66 (L): C 174.364 174.364 174.346 0.018 RESID 66 (L): CA 53.410 53.410 54.414 -1.004 RESID 66 (L): CB 44.450 44.450 46.360 -1.910 RESID 66 (L): H 9.054 9.054 8.871 0.183 RESID 67 (L): N 124.219 124.219 126.495 -2.276 RESID 67 (L): HA 5.208 5.208 4.894 0.314 RESID 67 (L): C 177.107 177.107 175.589 1.518 RESID 67 (L): CA 53.773 53.773 54.059 -0.286 RESID 67 (L): CB 42.206 42.206 41.744 0.462 RESID 67 (L): H 8.927 8.927 9.014 -0.087 RESID 68 (V): N 121.113 121.113 125.722 -4.609 RESID 68 (V): HA 4.856 4.856 4.353 0.503 RESID 68 (V): C 174.079 174.079 174.210 -0.131 RESID 68 (V): CA 59.858 59.858 59.631 0.227 RESID 68 (V): CB 35.015 35.015 35.122 -0.107 RESID 68 (V): H 9.345 9.345 8.923 0.422 RESID 69 (E): N 127.682 127.682 131.050 -3.368 RESID 69 (E): HA 4.899 4.899 4.720 0.179 RESID 69 (E): C 173.485 173.485 174.973 -1.488 RESID 69 (E): CA 55.347 55.347 56.259 -0.912 RESID 69 (E): CB 28.971 28.971 28.853 0.118 RESID 69 (E): H 8.110 8.110 8.695 -0.585 RESID 70 (A): N 130.042 130.042 128.120 1.922 RESID 70 (A): HA 4.564 4.564 4.435 0.129 RESID 70 (A): C 174.853 174.853 174.900 -0.047 RESID 70 (A): CA 51.704 51.704 51.454 0.250 RESID 70 (A): CB 21.431 21.431 20.566 0.865 RESID 70 (A): H 7.991 7.991 7.696 0.295 RESID 71 (D): N 117.021 117.021 118.387 -1.366 RESID 71 (D): HA 4.580 4.580 4.699 -0.119 RESID 71 (D): C 175.160 175.160 177.091 -1.931 RESID 71 (D): CA 53.043 53.043 53.694 -0.651 RESID 71 (D): CB 40.922 40.922 42.309 -1.387 RESID 71 (D): H 8.025 8.025 8.339 -0.314 RESID 72 (D): N 119.867 119.867 120.265 -0.398 RESID 72 (D): HA 4.123 4.123 3.649 0.474 RESID 72 (D): C 177.598 177.598 177.595 0.003 RESID 72 (D): CA 58.457 58.457 57.843 0.614 RESID 72 (D): CB 39.989 39.989 40.626 -0.637 RESID 72 (D): H 8.644 8.644 8.611 0.033 RESID 73 (A): N 120.735 120.735 121.988 -1.253 RESID 73 (A): HA 3.952 3.952 4.065 -0.113 RESID 73 (A): C 181.711 181.711 179.856 1.855 RESID 73 (A): CA 55.357 55.357 54.846 0.511 RESID 73 (A): CB 17.821 17.821 18.277 -0.456 RESID 73 (A): H 8.212 8.212 8.200 0.012 RESID 74 (S): N 116.971 116.971 113.277 3.694 RESID 74 (S): HA 4.207 4.207 4.248 -0.041 RESID 74 (S): C 176.918 176.918 176.413 0.505 RESID 74 (S): CA 61.632 61.632 60.238 1.394 RESID 74 (S): CB 62.233 62.233 62.846 -0.613 RESID 74 (S): H 8.376 8.376 8.033 0.343 RESID 75 (A): N 124.844 124.844 124.846 -0.002 RESID 75 (A): HA 3.822 3.822 3.761 0.061 RESID 75 (A): C 179.160 179.160 179.046 0.114 RESID 75 (A): CA 55.301 55.301 55.246 0.055 RESID 75 (A): CB 18.512 18.512 17.668 0.844 RESID 75 (A): H 9.121 9.121 7.569 1.552 RESID 76 (K): N 117.821 117.821 117.923 -0.102 RESID 76 (K): HA 3.805 3.805 3.994 -0.189 RESID 76 (K): C 179.175 179.175 178.615 0.560 RESID 76 (K): CA 60.138 60.138 59.296 0.842 RESID 76 (K): CB 32.362 32.362 31.851 0.511 RESID 76 (K): H 8.306 8.306 7.918 0.388 RESID 77 (A): N 122.703 122.703 121.164 1.539 RESID 77 (A): HA 4.190 4.190 4.127 0.063 RESID 77 (A): C 180.868 180.868 179.685 1.183 RESID 77 (A): CA 55.152 55.152 54.662 0.490 RESID 77 (A): CB 17.832 17.832 18.250 -0.417 RESID 77 (A): H 7.584 7.584 7.555 0.029 RESID 78 (L): N 120.574 120.574 118.499 2.075 RESID 78 (L): HA 4.036 4.036 4.079 -0.043 RESID 78 (L): C 178.870 178.870 179.032 -0.162 RESID 78 (L): CA 57.888 57.888 56.818 1.070 RESID 78 (L): CB 42.479 42.479 41.987 0.492 RESID 78 (L): H 8.338 8.338 7.745 0.593 RESID 79 (A): N 121.156 121.156 121.604 -0.448 RESID 79 (A): HA 3.895 3.895 4.101 -0.206 RESID 79 (A): C 179.393 179.393 179.071 0.322 RESID 79 (A): CA 55.760 55.760 55.371 0.389 RESID 79 (A): CB 17.256 17.256 18.404 -1.148 RESID 79 (A): H 8.491 8.491 8.438 0.053 RESID 80 (T): N 114.097 114.097 111.745 2.352 RESID 80 (T): HA 4.048 4.048 4.260 -0.212 RESID 80 (T): C 177.034 177.034 176.353 0.681 RESID 80 (T): CA 66.139 66.139 65.379 0.760 RESID 80 (T): CB 69.243 69.243 69.109 0.134 RESID 80 (T): H 8.111 8.111 7.832 0.279 RESID 81 (R): N 121.321 121.321 120.279 1.042 RESID 81 (R): HA 3.943 3.943 4.150 -0.207 RESID 81 (R): C 177.546 177.546 178.137 -0.591 RESID 81 (R): CA 59.040 59.040 58.320 0.720 RESID 81 (R): CB 30.723 30.723 30.296 0.427 RESID 81 (R): H 7.893 7.893 7.523 0.370 RESID 82 (H): N 113.320 113.320 114.456 -1.136 RESID 82 (H): HA 4.709 4.709 4.523 0.186 RESID 82 (H): C 174.918 174.918 175.997 -1.079 RESID 82 (H): CA 56.162 56.162 57.455 -1.292 RESID 82 (H): CB 31.508 31.508 30.336 1.172 RESID 82 (H): H 7.684 7.684 7.879 -0.195 RESID 83 (G): N 109.763 109.763 105.872 3.891 RESID 83 (G): C 174.866 174.866 174.033 0.833 RESID 83 (G): CA 47.277 47.277 45.014 2.263 RESID 83 (G): H 7.707 7.707 7.652 0.055 RESID 84 (L): N 119.225 119.225 119.296 -0.071 RESID 84 (L): HA 4.834 4.834 4.534 0.300 RESID 84 (L): C 174.880 174.880 176.264 -1.384 RESID 84 (L): CA 52.869 52.869 54.083 -1.214 RESID 84 (L): CB 45.083 45.083 42.647 2.436 RESID 84 (L): H 8.672 8.672 7.308 1.364 RESID 85 (N): N 117.042 117.042 117.027 0.015 RESID 85 (N): HA 5.168 5.168 4.908 0.260 RESID 85 (N): C 175.212 175.212 174.044 1.168 RESID 85 (N): CA 51.858 51.858 51.960 -0.102 RESID 85 (N): CB 40.882 40.882 40.407 0.475 RESID 85 (N): H 8.955 8.955 8.420 0.535 RESID 86 (F): N 126.957 126.957 126.849 0.108 RESID 86 (F): HA 4.441 4.441 4.517 -0.076 RESID 86 (F): C 173.744 173.744 174.925 -1.181 RESID 86 (F): CA 58.606 58.606 57.684 0.921 RESID 86 (F): CB 39.064 39.064 39.076 -0.012 RESID 86 (F): H 9.221 9.221 8.956 0.265 RESID 87 (K): N 129.305 129.305 127.598 1.707 RESID 87 (K): HA 4.351 4.351 4.156 0.195 RESID 87 (K): C 175.203 175.203 175.334 -0.131 RESID 87 (K): CA 56.697 56.697 56.967 -0.270 RESID 87 (K): CB 33.574 33.574 33.597 -0.023 RESID 87 (K): H 8.397 8.397 8.782 -0.385 RESID 88 (Q): N 110.785 110.785 113.693 -2.908 RESID 88 (Q): HA 4.391 4.391 4.360 0.031 RESID 88 (Q): C 185.308 185.308 173.567 11.741 RESID 88 (Q): CA 54.753 54.753 54.674 0.079 RESID 88 (Q): H 6.855 6.855 7.880 -1.025 RESID 89 (S): N 113.927 113.927 114.278 -0.351 RESID 89 (S): HA 5.298 5.298 5.245 0.053 RESID 89 (S): C 173.757 173.757 173.970 -0.213 RESID 89 (S): CA 56.776 56.776 56.767 0.009 RESID 89 (S): CB 67.417 67.417 66.287 1.130 RESID 89 (S): H 8.718 8.718 8.410 0.308 RESID 90 (S): N 114.246 114.246 116.770 -2.524 RESID 90 (S): HA 4.597 4.597 4.681 -0.084 RESID 90 (S): CA 58.356 58.356 57.476 0.880 RESID 90 (S): CB 63.952 63.952 63.280 0.672 RESID 90 (S): H 8.479 8.479 8.550 -0.071 RESID 91 (G): N 116.101 116.101 107.730 8.371 RESID 91 (G): C 174.853 174.853 174.933 -0.080 RESID 91 (G): CA 47.155 47.155 44.959 2.196 RESID 91 (G): H 8.490 8.490 8.364 0.126 RESID 92 (G): N 107.199 107.199 106.897 0.302 RESID 92 (G): CA 44.666 44.666 45.343 -0.677 RESID 92 (G): H 8.914 8.914 8.126 0.788 RESID 93 (I): N 118.958 118.958 118.042 0.916 RESID 93 (I): HA 4.738 4.738 5.149 -0.411 RESID 93 (I): C 175.050 175.050 173.875 1.175 RESID 93 (I): CA 58.535 58.535 58.941 -0.406 RESID 93 (I): CB 38.109 38.109 41.171 -3.062 RESID 93 (I): H 7.540 7.540 7.617 -0.077 RESID 94 (A): N 131.032 131.032 128.444 2.588 RESID 94 (A): HA 4.728 4.728 5.220 -0.492 RESID 94 (A): C 174.512 174.512 177.304 -2.792 RESID 94 (A): CA 50.438 50.438 50.108 0.330 RESID 94 (A): CB 21.812 21.812 20.262 1.550 RESID 94 (A): H 9.561 9.561 9.134 0.427 RESID 95 (L): N 123.066 123.066 124.296 -1.230 RESID 95 (L): HA 4.963 4.963 4.951 0.012 RESID 95 (L): C 174.922 174.922 176.083 -1.161 RESID 95 (L): CA 54.515 54.515 54.390 0.125 RESID 95 (L): CB 43.205 43.205 40.718 2.487 RESID 95 (L): H 8.641 8.641 8.413 0.228 RESID 96 (L): N 124.843 124.843 125.039 -0.196 RESID 96 (L): HA 5.171 5.171 5.002 0.169 RESID 96 (L): C 175.059 175.059 177.070 -2.011 RESID 96 (L): CA 52.639 52.639 53.656 -1.017 RESID 96 (L): CB 44.269 44.269 42.943 1.326 RESID 96 (L): H 9.235 9.235 9.057 0.178 RESID 97 (E): N 121.306 121.306 121.068 0.238 RESID 97 (E): HA 4.859 4.859 4.653 0.206 RESID 97 (E): C 175.343 175.343 175.415 -0.072 RESID 97 (E): CA 55.091 55.091 55.027 0.064 RESID 97 (E): CB 33.415 33.415 31.209 2.206 RESID 97 (E): H 9.113 9.113 8.606 0.507 RESID 98 (A): N 126.658 126.658 128.565 -1.907 RESID 98 (A): HA 4.774 4.774 4.402 0.372 RESID 98 (A): C 176.880 176.880 177.273 -0.393 RESID 98 (A): CA 50.595 50.595 51.342 -0.747 RESID 98 (A): CB 21.383 21.383 19.736 1.647 RESID 98 (A): H 8.731 8.731 8.636 0.095 RESID 99 (K): N 121.674 121.674 123.017 -1.343 RESID 99 (K): H 8.636 8.636 8.233 0.403 RESID 100 (P): HA 4.462 4.462 4.212 0.250 RESID 100 (P): CA 63.488 63.488 63.812 -0.324 RESID 100 (P): CB 32.186 32.186 30.757 1.429 RESID 101 (G): N 110.695 110.695 114.481 -3.786 RESID 101 (G): C 174.676 174.676 174.518 0.158 RESID 101 (G): CA 45.183 45.183 44.890 0.293 RESID 101 (G): H 8.709 8.709 8.410 0.299 RESID 102 (T): N 116.771 116.771 118.250 -1.479 RESID 102 (T): HA 4.134 4.134 4.352 -0.218 RESID 102 (T): CA 62.998 62.998 62.598 0.400 RESID 102 (T): CB 69.736 69.736 69.512 0.224 RESID 102 (T): H 7.652 7.652 7.560 0.092 RESID 103 (D): N 125.950 125.950 127.434 -1.484 RESID 103 (D): HA 4.704 4.704 4.873 -0.169 RESID 103 (D): C 175.907 175.907 177.106 -1.199 RESID 103 (D): CA 52.747 52.747 53.556 -0.809 RESID 103 (D): CB 39.987 39.987 39.052 0.935 RESID 103 (D): H 8.849 8.849 8.663 0.186 RESID 104 (L): N 127.195 127.195 119.933 7.262 RESID 104 (L): HA 3.871 3.871 3.902 -0.031 RESID 104 (L): C 178.528 178.528 177.933 0.595 RESID 104 (L): CA 57.428 57.428 58.292 -0.864 RESID 104 (L): CB 42.182 42.182 41.387 0.795 RESID 104 (L): H 8.464 8.464 7.407 1.057 RESID 105 (N): N 116.748 116.748 116.636 0.112 RESID 105 (N): HA 4.337 4.337 4.262 0.075 RESID 105 (N): C 177.999 177.999 176.364 1.635 RESID 105 (N): CA 56.542 56.542 56.672 -0.131 RESID 105 (N): CB 38.225 38.225 38.229 -0.004 RESID 105 (N): H 8.225 8.225 8.456 -0.231 RESID 106 (A): N 123.704 123.704 120.843 2.861 RESID 106 (A): HA 4.086 4.086 4.201 -0.115 RESID 106 (A): C 181.021 181.021 179.222 1.799 RESID 106 (A): CA 54.884 54.884 54.078 0.806 RESID 106 (A): CB 17.983 17.983 18.938 -0.955 RESID 106 (A): H 7.810 7.810 7.423 0.387 RESID 107 (I): N 118.676 118.676 119.496 -0.820 RESID 107 (I): HA 3.654 3.654 3.328 0.326 RESID 107 (I): C 177.324 177.324 177.745 -0.421 RESID 107 (I): CA 63.835 63.835 64.957 -1.122 RESID 107 (I): CB 37.607 37.607 37.353 0.254 RESID 107 (I): H 7.582 7.582 7.579 0.003 RESID 108 (A): N 122.550 122.550 121.791 0.759 RESID 108 (A): HA 3.801 3.801 3.861 -0.060 RESID 108 (A): CA 56.078 56.078 55.846 0.232 RESID 108 (A): CB 17.937 17.937 17.789 0.148 RESID 108 (A): H 8.551 8.551 7.808 0.743 RESID 109 (T): N 113.975 113.975 112.359 1.616 RESID 109 (T): HA 3.806 3.806 3.940 -0.134 RESID 109 (T): C 176.632 176.632 176.412 0.220 RESID 109 (T): CA 67.362 67.362 66.950 0.412 RESID 109 (T): CB 68.554 68.554 68.150 0.404 RESID 109 (T): H 8.197 8.197 7.933 0.264 RESID 110 (K): N 123.603 123.603 120.252 3.351 RESID 110 (K): HA 4.077 4.077 4.156 -0.079 RESID 110 (K): C 179.640 179.640 177.503 2.137 RESID 110 (K): CA 59.365 59.365 58.533 0.832 RESID 110 (K): CB 32.071 32.071 32.287 -0.216 RESID 110 (K): H 7.656 7.656 7.628 0.028 RESID 111 (L): N 120.492 120.492 118.516 1.976 RESID 111 (L): HA 3.857 3.857 4.256 -0.399 RESID 111 (L): C 179.289 179.289 178.925 0.364 RESID 111 (L): CA 58.115 58.115 57.244 0.871 RESID 111 (L): CB 41.115 41.115 42.184 -1.069 RESID 111 (L): H 8.441 8.441 7.638 0.803 RESID 112 (K): N 120.305 120.305 118.844 1.461 RESID 112 (K): HA 4.441 4.441 4.254 0.187 RESID 112 (K): C 181.574 181.574 179.551 2.023 RESID 112 (K): CA 59.611 59.611 58.746 0.865 RESID 112 (K): CB 32.293 32.293 31.665 0.628 RESID 112 (K): H 8.452 8.452 8.265 0.187 RESID 113 (S): N 116.992 116.992 115.616 1.376 RESID 113 (S): HA 4.389 4.389 4.270 0.119 RESID 113 (S): C 175.200 175.200 175.574 -0.374 RESID 113 (S): CA 61.260 61.260 60.785 0.475 RESID 113 (S): CB 62.863 62.863 62.994 -0.131 RESID 113 (S): H 7.995 7.995 7.918 0.077 RESID 114 (E): N 120.677 120.677 117.855 2.822 RESID 114 (E): HA 4.431 4.431 4.388 0.043 RESID 114 (E): C 176.506 176.506 176.601 -0.095 RESID 114 (E): CA 56.312 56.312 56.400 -0.088 RESID 114 (E): CB 29.397 29.397 30.646 -1.249 RESID 114 (E): H 7.577 7.577 7.722 -0.145 RESID 115 (G): N 107.383 107.383 107.519 -0.136 RESID 115 (G): C 174.019 174.019 174.008 0.011 RESID 115 (G): CA 45.498 45.498 44.683 0.815 RESID 115 (G): H 7.947 7.947 7.927 0.020 RESID 116 (V): N 121.389 121.389 120.267 1.122 RESID 116 (V): HA 4.132 4.132 4.200 -0.068 RESID 116 (V): C 175.092 175.092 174.855 0.237 RESID 116 (V): CA 61.077 61.077 61.199 -0.122 RESID 116 (V): CB 33.043 33.043 33.011 0.032 RESID 116 (V): H 7.704 7.704 7.338 0.366 RESID 117 (N): N 125.670 125.670 123.742 1.928 RESID 117 (N): HA 4.794 4.794 4.983 -0.189 RESID 117 (N): C 173.847 173.847 173.908 -0.061 RESID 117 (N): CA 53.204 53.204 52.647 0.557 RESID 117 (N): CB 38.001 38.001 39.857 -1.856 RESID 117 (N): H 9.161 9.161 8.552 0.609 RESID 118 (V): N 121.648 121.648 118.305 3.343 RESID 118 (V): HA 5.273 5.273 4.886 0.387 RESID 118 (V): C 173.553 173.553 174.420 -0.867 RESID 118 (V): CA 58.505 58.505 59.489 -0.984 RESID 118 (V): CB 35.089 35.089 35.430 -0.341 RESID 118 (V): H 7.811 7.811 8.184 -0.373 RESID 119 (Q): N 124.298 124.298 121.163 3.135 RESID 119 (Q): HA 4.653 4.653 4.686 -0.033 RESID 119 (Q): C 174.263 174.263 174.752 -0.489 RESID 119 (Q): CA 54.243 54.243 54.144 0.099 RESID 119 (Q): CB 32.526 32.526 32.777 -0.251 RESID 119 (Q): H 8.746 8.746 8.318 0.428 RESID 120 (I): N 122.997 122.997 126.612 -3.615 RESID 120 (I): HA 4.448 4.448 4.169 0.279 RESID 120 (I): C 175.616 175.616 176.033 -0.417 RESID 120 (I): CA 60.957 60.957 60.388 0.569 RESID 120 (I): CB 39.930 39.930 35.791 4.139 RESID 120 (I): H 8.670 8.670 8.609 0.061 RESID 121 (E): N 128.460 128.460 128.476 -0.016 RESID 121 (E): HA 4.495 4.495 4.594 -0.099 RESID 121 (E): C 175.490 175.490 174.774 0.716 RESID 121 (E): CA 55.649 55.649 54.861 0.788 RESID 121 (E): CB 31.190 31.190 32.430 -1.240 RESID 121 (E): H 8.641 8.641 8.362 0.279 RESID 122 (L): N 126.756 126.756 119.712 7.044 RESID 122 (L): HA 4.579 4.579 4.742 -0.163 RESID 122 (L): C 177.291 177.291 176.427 0.864 RESID 122 (L): CA 54.512 54.512 53.177 1.335 RESID 122 (L): CB 42.422 42.422 44.992 -2.571 RESID 122 (L): H 8.642 8.642 8.292 0.350 RESID 123 (S): N 117.273 117.273 114.803 2.470 RESID 123 (S): HA 4.430 4.430 4.590 -0.160 RESID 123 (S): C 175.066 175.066 174.773 0.293 RESID 123 (S): CA 58.499 58.499 58.617 -0.118 RESID 123 (S): CB 63.946 63.946 64.391 -0.445 RESID 123 (S): H 8.496 8.496 8.609 -0.113 RESID 124 (G): N 111.280 111.280 107.788 3.492 RESID 124 (G): C 174.099 174.099 174.241 -0.142 RESID 124 (G): CA 45.379 45.379 45.062 0.317 RESID 124 (G): H 8.566 8.566 8.169 0.397 RESID 125 (A): N 123.586 123.586 122.003 1.583 RESID 125 (A): HA 4.307 4.307 4.444 -0.137 RESID 125 (A): C 177.915 177.915 177.395 0.520 RESID 125 (A): CA 52.617 52.617 52.299 0.318 RESID 125 (A): CB 19.308 19.308 19.853 -0.545 RESID 125 (A): H 8.158 8.158 7.852 0.306 RESID 126 (E): N 120.076 120.076 119.650 0.426 RESID 126 (E): HA 4.351 4.351 4.523 -0.172 RESID 126 (E): C 176.544 176.544 175.650 0.894 RESID 126 (E): CA 56.883 56.883 55.621 1.262 RESID 126 (E): CB 30.610 30.610 30.670 -0.060 RESID 126 (E): H 8.524 8.524 8.048 0.476 RESID 127 (Q): N 121.453 121.453 120.411 1.042 RESID 127 (Q): HA 4.307 4.307 4.534 -0.227 RESID 127 (Q): C 175.691 175.691 175.935 -0.244 RESID 127 (Q): CA 55.580 55.580 55.364 0.216 RESID 127 (Q): CB 29.703 29.703 29.497 0.206 RESID 127 (Q): H 8.356 8.356 8.396 -0.040 RESID 128 (Q): N 122.570 122.570 122.702 -0.132 RESID 128 (Q): HA 4.585 4.585 4.734 -0.149 RESID 128 (Q): CA 53.744 53.744 54.449 -0.705 RESID 128 (Q): CB 28.864 28.864 28.550 0.314 RESID 128 (Q): H 8.348 8.348 8.457 -0.109 RESID 129 (P): HA 4.401 4.401 4.581 -0.180 RESID 129 (P): C 175.988 175.988 175.966 0.022 RESID 129 (P): CA 63.449 63.449 62.743 0.706 RESID 129 (P): CB 31.957 31.957 32.382 -0.425 N HA C CA CB H RESID 3 (S): -0.172 -0.086 1.167 0.319 0.139 -0.113 RESID 4 (V): 0.821 -0.503 2.192 0.324 -1.100 -0.480 RESID 5 (T): -0.084 -0.299 0.326 0.365 -0.887 0.040 RESID 6 (M): 1.861 ----- ----- 2.725 -0.439 -0.399 RESID 7 (D): ----- -0.247 ----- 0.341 -1.323 ----- RESID 8 (G): 3.245 ----- ----- 0.422 ----- 0.044 RESID 9 (K): -1.137 -0.178 ----- ----- ----- -0.272 RESID 10 (Q): -1.620 0.025 ----- -0.188 1.589 0.296 RESID 11 (Y): -0.183 -0.954 ----- -1.050 1.611 -0.234 RESID 12 (S): 0.807 -0.048 ----- -0.454 -0.808 0.449 RESID 13 (T): -5.010 0.043 ----- -1.493 2.652 -0.055 RESID 14 (I): -2.057 ----- ----- ----- ----- 1.368 RESID 15 (E): 4.536 ----- ----- ----- ----- -0.161 RESID 16 (V): 8.379 -0.101 ----- 1.291 0.163 1.497 RESID 17 (N): 2.194 0.646 ----- -0.278 -0.336 0.578 RESID 18 (G): ----- ----- ----- ----- ----- 0.714 RESID 19 (Q): 0.471 ----- ----- ----- ----- -0.104 RESID 20 (T): 1.348 -0.265 ----- 2.544 -0.882 0.061 RESID 21 (Y): 6.150 -0.824 ----- 0.182 3.672 1.034 RESID 22 (L): -6.085 -0.427 ----- 2.546 -0.904 0.583 RESID 24 (P): ----- -0.191 ----- 0.526 -0.212 ----- RESID 25 (D): -1.775 -0.245 ----- 0.222 -0.026 -0.203 RESID 26 (N): ----- 0.044 ----- -1.006 -0.521 ----- RESID 27 (G): -1.393 ----- ----- 0.309 ----- -0.106 RESID 28 (S): -0.300 -0.124 ----- 1.840 -0.136 0.115 RESID 29 (K): -1.078 -0.208 ----- -0.131 0.698 -0.251 RESID 30 (K): 1.773 -0.232 ----- 0.115 -0.120 -0.193 RESID 31 (R): 1.714 -0.054 ----- 0.716 1.627 -0.193 RESID 32 (V): 3.194 -0.408 ----- 1.024 1.520 0.252 RESID 33 (A): -2.897 -0.188 ----- 0.378 -0.277 0.002 RESID 34 (R): -2.327 -0.539 ----- 1.228 -0.987 -0.223 RESID 35 (S): -1.047 -0.009 ----- 0.524 -0.566 -0.306 RESID 36 (L): 0.178 -0.518 ----- 0.412 -1.284 -0.346 RESID 37 (D): -5.190 -0.470 ----- 0.549 -1.138 -0.493 RESID 38 (S): -0.227 -0.464 ----- 0.301 -0.330 -0.406 RESID 39 (K): -1.789 -0.551 ----- 0.803 -1.423 0.098 RESID 40 (V): -0.756 0.104 ----- -0.634 -0.223 -0.373 RESID 41 (P): ----- -0.150 ----- -0.282 1.963 ----- RESID 42 (Q): -0.786 -0.106 ----- -0.060 -0.612 0.035 RESID 43 (Q): -3.419 -0.240 ----- -0.032 -0.982 -0.283 RESID 44 (T): -3.914 -0.255 ----- -0.017 0.293 -0.414 RESID 45 (L): -1.643 -0.130 ----- -0.792 -0.453 -0.229 RESID 46 (R): -3.698 -0.316 ----- 0.379 -1.911 -0.470 RESID 47 (R): -0.867 ----- ----- ----- ----- -0.663 RESID 48 (G): ----- ----- ----- 0.417 ----- ----- RESID 49 (D): -3.076 -0.011 ----- 0.213 -0.439 -0.029 RESID 50 (V): -0.161 -0.529 ----- 0.672 -0.074 -0.205 RESID 51 (L): -3.480 -0.193 ----- -0.104 -0.530 -0.179 RESID 52 (M): ----- -0.337 ----- -0.331 -0.986 ----- RESID 53 (Q): -2.364 -0.189 ----- 0.391 0.146 0.336 RESID 54 (G): 3.103 ----- ----- -0.152 ----- -0.864 RESID 55 (A): 1.415 -0.127 1.268 0.192 -0.646 0.075 RESID 56 (A): -2.324 -0.395 1.627 -0.236 -0.782 0.300 RESID 57 (S): -1.057 0.048 ----- -1.634 0.117 -0.360 RESID 58 (P): ----- -0.462 1.286 0.070 -0.895 ----- RESID 59 (E): -0.166 -0.544 1.943 0.921 -1.318 -0.134 RESID 60 (L): 0.425 -0.303 2.530 0.376 -1.003 -0.146 RESID 61 (T): -1.707 -0.187 2.079 -0.428 -0.549 -0.075 RESID 62 (V): -3.411 -0.144 2.364 0.920 -1.450 0.060 RESID 63 (S): -1.009 -0.201 1.199 0.966 -1.749 0.269 RESID 64 (G): 0.722 ----- ----- -0.660 ----- -0.236 RESID 65 (T): -1.913 -0.248 ----- -0.661 -0.743 0.526 RESID 66 (L): -0.061 0.220 0.018 -1.004 -1.910 0.183 RESID 67 (L): -2.276 0.314 1.518 -0.286 0.462 -0.087 RESID 68 (V): -4.609 0.503 -0.131 0.227 -0.107 0.422 RESID 69 (E): -3.368 0.179 -1.488 -0.912 0.118 -0.585 RESID 70 (A): 1.922 0.129 -0.047 0.250 0.865 0.295 RESID 71 (D): -1.366 -0.119 -1.931 -0.651 -1.387 -0.314 RESID 72 (D): -0.398 0.474 0.003 0.614 -0.637 0.033 RESID 73 (A): -1.253 -0.113 1.855 0.511 -0.456 0.012 RESID 74 (S): 3.694 -0.041 0.505 1.394 -0.613 0.343 RESID 75 (A): -0.002 0.061 0.114 0.055 0.844 1.552 RESID 76 (K): -0.102 -0.189 0.560 0.842 0.511 0.388 RESID 77 (A): 1.539 0.063 1.183 0.490 -0.417 0.029 RESID 78 (L): 2.075 -0.043 -0.162 1.070 0.492 0.593 RESID 79 (A): -0.448 -0.206 0.322 0.389 -1.148 0.053 RESID 80 (T): 2.352 -0.212 0.681 0.760 0.134 0.279 RESID 81 (R): 1.042 -0.207 -0.591 0.720 0.427 0.370 RESID 82 (H): -1.136 0.186 -1.079 -1.292 1.172 -0.195 RESID 83 (G): 3.891 ----- 0.833 2.263 ----- 0.055 RESID 84 (L): -0.071 0.300 -1.384 -1.214 2.436 1.364 RESID 85 (N): 0.015 0.260 1.168 -0.102 0.475 0.535 RESID 86 (F): 0.108 -0.076 -1.181 0.921 -0.012 0.265 RESID 87 (K): 1.707 0.195 -0.131 -0.270 -0.023 -0.385 RESID 88 (Q): -2.908 0.031 11.741 0.079 ----- -1.025 RESID 89 (S): -0.351 0.053 -0.213 0.009 1.130 0.308 RESID 90 (S): -2.524 -0.084 ----- 0.880 0.672 -0.071 RESID 91 (G): 8.371 ----- -0.080 2.196 ----- 0.126 RESID 92 (G): 0.302 ----- ----- -0.677 ----- 0.788 RESID 93 (I): 0.916 -0.411 1.175 -0.406 -3.062 -0.077 RESID 94 (A): 2.588 -0.492 -2.792 0.330 1.550 0.427 RESID 95 (L): -1.230 0.012 -1.161 0.125 2.487 0.228 RESID 96 (L): -0.196 0.169 -2.011 -1.017 1.326 0.178 RESID 97 (E): 0.238 0.206 -0.072 0.064 2.206 0.507 RESID 98 (A): -1.907 0.372 -0.393 -0.747 1.647 0.095 RESID 99 (K): -1.343 ----- ----- ----- ----- 0.403 RESID 100 (P): ----- 0.250 ----- -0.324 1.429 ----- RESID 101 (G): -3.786 ----- 0.158 0.293 ----- 0.299 RESID 102 (T): -1.479 -0.218 ----- 0.400 0.224 0.092 RESID 103 (D): -1.484 -0.169 -1.199 -0.809 0.935 0.186 RESID 104 (L): 7.262 -0.031 0.595 -0.864 0.795 1.057 RESID 105 (N): 0.112 0.075 1.635 -0.131 -0.004 -0.231 RESID 106 (A): 2.861 -0.115 1.799 0.806 -0.955 0.387 RESID 107 (I): -0.820 0.326 -0.421 -1.122 0.254 0.003 RESID 108 (A): 0.759 -0.060 ----- 0.232 0.148 0.743 RESID 109 (T): 1.616 -0.134 0.220 0.412 0.404 0.264 RESID 110 (K): 3.351 -0.079 2.137 0.832 -0.216 0.028 RESID 111 (L): 1.976 -0.399 0.364 0.871 -1.069 0.803 RESID 112 (K): 1.461 0.187 2.023 0.865 0.628 0.187 RESID 113 (S): 1.376 0.119 -0.374 0.475 -0.131 0.077 RESID 114 (E): 2.822 0.043 -0.095 -0.088 -1.249 -0.145 RESID 115 (G): -0.136 ----- 0.011 0.815 ----- 0.020 RESID 116 (V): 1.122 -0.068 0.237 -0.122 0.032 0.366 RESID 117 (N): 1.928 -0.189 -0.061 0.557 -1.856 0.609 RESID 118 (V): 3.343 0.387 -0.867 -0.984 -0.341 -0.373 RESID 119 (Q): 3.135 -0.033 -0.489 0.099 -0.251 0.428 RESID 120 (I): -3.615 0.279 -0.417 0.569 4.139 0.061 RESID 121 (E): -0.016 -0.099 0.716 0.788 -1.240 0.279 RESID 122 (L): 7.044 -0.163 0.864 1.335 -2.571 0.350 RESID 123 (S): 2.470 -0.160 0.293 -0.118 -0.445 -0.113 RESID 124 (G): 3.492 ----- -0.142 0.317 ----- 0.397 RESID 125 (A): 1.583 -0.137 0.520 0.318 -0.545 0.306 RESID 126 (E): 0.426 -0.172 0.894 1.262 -0.060 0.476 RESID 127 (Q): 1.042 -0.227 -0.244 0.216 0.206 -0.040 RESID 128 (Q): -0.132 -0.149 ----- -0.705 0.314 -0.109 RESID 129 (P): ----- -0.180 0.022 0.706 -0.425 ----- DATA CS_STAT_INFO N RMS: 2.635 ppm Count: 117 Average Difference: -0.129 +/- 2.643 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 133 Average Difference: 0.078 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.819 ppm Count: 69 Average Difference: -0.483 +/- 1.766 ppm DATA CS_STAT_INFO CA RMS: 0.838 ppm Count: 120 Average Difference: -0.232 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 108 Average Difference: 0.059 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 118 Average Difference: -0.110 +/- 0.440 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 119.905 2.291 RESID 2 (E): HA 4.235 4.235 4.842 -0.607 RESID 2 (E): C 175.712 175.712 175.110 0.602 RESID 2 (E): CA 56.632 56.632 56.387 0.245 RESID 2 (E): CB 29.971 29.971 30.823 -0.852 RESID 2 (E): H 8.617 8.617 8.925 -0.308 RESID 3 (S): N 116.623 116.623 115.291 1.332 RESID 3 (S): HA 4.597 4.597 4.643 -0.046 RESID 3 (S): C 174.294 174.294 172.946 1.348 RESID 3 (S): CA 58.386 58.386 58.538 -0.152 RESID 3 (S): CB 64.039 64.039 64.379 -0.340 RESID 3 (S): H 8.305 8.305 8.348 -0.043 RESID 4 (V): N 121.759 121.759 119.216 2.543 RESID 4 (V): HA 4.309 4.309 4.452 -0.143 RESID 4 (V): C 176.177 176.177 175.187 0.990 RESID 4 (V): CA 61.709 61.709 61.906 -0.196 RESID 4 (V): CB 33.355 33.355 33.887 -0.532 RESID 4 (V): H 8.303 8.303 8.077 0.226 RESID 5 (T): N 118.335 118.335 118.448 -0.113 RESID 5 (T): HA 4.592 4.592 4.664 -0.072 RESID 5 (T): C 173.579 173.579 174.430 -0.851 RESID 5 (T): CA 62.022 62.022 61.429 0.593 RESID 5 (T): CB 70.047 70.047 69.724 0.323 RESID 5 (T): H 8.319 8.319 8.148 0.171 RESID 6 (M): N 123.858 123.858 123.065 0.793 RESID 6 (M): CA 57.260 57.260 54.975 2.285 RESID 6 (M): CB 33.780 33.780 34.563 -0.783 RESID 6 (M): H 8.035 8.035 8.397 -0.362 RESID 7 (D): HA 4.497 4.497 4.944 -0.447 RESID 7 (D): CA 55.150 55.150 54.247 0.903 RESID 7 (D): CB 41.264 41.264 42.842 -1.578 RESID 8 (G): N 114.130 114.130 108.455 5.675 RESID 8 (G): CA 45.613 45.613 45.543 0.070 RESID 8 (G): H 8.386 8.386 8.318 0.068 RESID 9 (K): N 120.803 120.803 124.304 -3.501 RESID 9 (K): HA 4.344 4.344 4.491 -0.147 RESID 9 (K): H 8.021 8.021 8.368 -0.347 RESID 10 (Q): N 120.522 120.522 121.951 -1.429 RESID 10 (Q): HA 4.467 4.467 4.621 -0.154 RESID 10 (Q): CA 55.281 55.281 55.809 -0.528 RESID 10 (Q): CB 30.410 30.410 29.453 0.956 RESID 10 (Q): H 8.246 8.246 8.592 -0.346 RESID 11 (Y): N 121.213 121.213 122.752 -1.539 RESID 11 (Y): HA 4.299 4.299 4.853 -0.554 RESID 11 (Y): CA 56.949 56.949 56.268 0.681 RESID 11 (Y): CB 43.274 43.274 39.818 3.456 RESID 11 (Y): H 8.873 8.873 8.324 0.549 RESID 12 (S): N 117.406 117.406 117.072 0.334 RESID 12 (S): HA 4.715 4.715 4.645 0.070 RESID 12 (S): CA 57.374 57.374 58.112 -0.738 RESID 12 (S): CB 63.946 63.946 63.771 0.175 RESID 12 (S): H 9.047 9.047 8.396 0.651 RESID 13 (T): N 112.091 112.091 120.498 -8.407 RESID 13 (T): HA 4.929 4.929 4.716 0.213 RESID 13 (T): CA 60.716 60.716 62.029 -1.313 RESID 13 (T): CB 71.808 71.808 70.835 0.973 RESID 13 (T): H 8.235 8.235 8.325 -0.090 RESID 14 (I): N 120.891 120.891 120.766 0.125 RESID 14 (I): H 9.108 9.108 8.423 0.685 RESID 15 (E): N 127.598 127.598 126.169 1.429 RESID 15 (E): H 8.300 8.300 8.635 -0.335 RESID 16 (V): N 126.224 126.224 119.745 6.479 RESID 16 (V): HA 4.284 4.284 4.351 -0.067 RESID 16 (V): CA 61.835 61.835 60.759 1.076 RESID 16 (V): CB 34.896 34.896 32.184 2.712 RESID 16 (V): H 9.320 9.320 8.372 0.948 RESID 17 (N): N 123.394 123.394 126.068 -2.674 RESID 17 (N): HA 5.164 5.164 4.372 0.792 RESID 17 (N): CA 53.549 53.549 54.192 -0.643 RESID 17 (N): CB 37.215 37.215 38.028 -0.813 RESID 17 (N): H 9.310 9.310 9.382 -0.072 RESID 18 (G): H 9.024 9.024 8.262 0.762 RESID 19 (Q): N 119.994 119.994 119.668 0.326 RESID 19 (Q): H 7.990 7.990 7.730 0.260 RESID 20 (T): N 117.472 117.472 117.244 0.228 RESID 20 (T): HA 4.384 4.384 4.385 -0.001 RESID 20 (T): CA 63.334 63.334 61.997 1.337 RESID 20 (T): CB 69.401 69.401 69.201 0.200 RESID 20 (T): H 8.401 8.401 8.830 -0.429 RESID 21 (Y): N 126.847 126.847 122.628 4.219 RESID 21 (Y): HA 4.162 4.162 4.711 -0.549 RESID 21 (Y): CA 57.487 57.487 56.753 0.734 RESID 21 (Y): CB 43.330 43.330 39.338 3.992 RESID 21 (Y): H 9.367 9.367 8.011 1.356 RESID 22 (L): N 118.537 118.537 125.303 -6.766 RESID 22 (L): HA 4.192 4.192 4.864 -0.672 RESID 22 (L): CA 56.922 56.922 54.282 2.639 RESID 22 (L): CB 43.212 43.212 44.240 -1.028 RESID 22 (L): H 9.060 9.060 8.607 0.453 RESID 24 (P): HA 4.391 4.391 4.472 -0.081 RESID 24 (P): CA 63.334 63.334 62.887 0.447 RESID 24 (P): CB 32.140 32.140 31.848 0.292 RESID 25 (D): N 121.554 121.554 122.652 -1.098 RESID 25 (D): HA 4.592 4.592 4.745 -0.153 RESID 25 (D): CA 54.308 54.308 53.758 0.550 RESID 25 (D): CB 41.087 41.087 41.609 -0.522 RESID 25 (D): H 8.324 8.324 8.648 -0.324 RESID 26 (N): HA 4.739 4.739 4.735 0.004 RESID 26 (N): CA 52.656 52.656 52.950 -0.294 RESID 26 (N): CB 39.132 39.132 39.591 -0.459 RESID 27 (G): N 109.206 109.206 108.966 0.240 RESID 27 (G): CA 45.414 45.414 44.434 0.980 RESID 27 (G): H 8.494 8.494 8.509 -0.015 RESID 28 (S): N 116.238 116.238 117.746 -1.508 RESID 28 (S): HA 4.384 4.384 4.622 -0.238 RESID 28 (S): CA 60.226 60.226 57.760 2.466 RESID 28 (S): CB 63.818 63.818 63.626 0.192 RESID 28 (S): H 8.372 8.372 8.152 0.220 RESID 29 (K): N 121.905 121.905 126.229 -4.324 RESID 29 (K): HA 4.331 4.331 4.522 -0.191 RESID 29 (K): CA 56.353 56.353 56.306 0.047 RESID 29 (K): CB 33.347 33.347 33.133 0.214 RESID 29 (K): H 8.027 8.027 8.624 -0.597 RESID 30 (K): N 122.663 122.663 121.786 0.877 RESID 30 (K): HA 4.294 4.294 4.625 -0.331 RESID 30 (K): CA 56.214 56.214 55.837 0.377 RESID 30 (K): CB 33.171 33.171 33.882 -0.710 RESID 30 (K): H 8.223 8.223 8.429 -0.206 RESID 31 (R): N 123.469 123.469 121.707 1.762 RESID 31 (R): HA 4.355 4.355 4.872 -0.517 RESID 31 (R): CA 56.295 56.295 55.061 1.234 RESID 31 (R): CB 31.854 31.854 31.420 0.434 RESID 31 (R): H 8.404 8.404 8.838 -0.434 RESID 32 (V): N 122.456 122.456 116.964 5.492 RESID 32 (V): HA 4.243 4.243 5.114 -0.871 RESID 32 (V): CA 62.316 62.316 60.788 1.528 RESID 32 (V): CB 32.863 32.863 34.787 -1.924 RESID 32 (V): H 8.214 8.214 8.996 -0.782 RESID 33 (A): N 127.685 127.685 127.100 0.585 RESID 33 (A): HA 4.302 4.302 4.546 -0.244 RESID 33 (A): CA 52.617 52.617 52.060 0.557 RESID 33 (A): CB 19.308 19.308 19.905 -0.597 RESID 33 (A): H 8.374 8.374 8.380 -0.006 RESID 34 (R): N 119.922 119.922 121.750 -1.828 RESID 34 (R): HA 4.323 4.323 4.596 -0.273 RESID 34 (R): CA 56.820 56.820 55.919 0.901 RESID 34 (R): CB 30.160 30.160 30.880 -0.720 RESID 34 (R): H 8.652 8.652 8.492 0.160 RESID 35 (S): N 116.881 116.881 119.068 -2.187 RESID 35 (S): HA 4.543 4.543 4.800 -0.257 RESID 35 (S): CA 58.440 58.440 57.515 0.925 RESID 35 (S): CB 64.094 64.094 64.867 -0.773 RESID 35 (S): H 8.359 8.359 8.775 -0.416 RESID 36 (L): N 124.595 124.595 124.124 0.471 RESID 36 (L): HA 4.373 4.373 4.637 -0.264 RESID 36 (L): CA 55.594 55.594 55.927 -0.333 RESID 36 (L): CB 42.278 42.278 44.355 -2.077 RESID 36 (L): H 8.546 8.546 8.315 0.231 RESID 37 (D): N 119.422 119.422 123.870 -4.448 RESID 37 (D): HA 4.592 4.592 5.091 -0.499 RESID 37 (D): CA 54.308 54.308 54.161 0.147 RESID 37 (D): CB 41.182 41.182 42.385 -1.203 RESID 37 (D): H 8.186 8.186 8.843 -0.657 RESID 38 (S): N 116.413 116.413 118.612 -2.199 RESID 38 (S): HA 4.450 4.450 4.848 -0.398 RESID 38 (S): CA 58.499 58.499 57.516 0.983 RESID 38 (S): CB 63.818 63.818 65.299 -1.481 RESID 38 (S): H 8.177 8.177 8.275 -0.098 RESID 39 (K): N 123.095 123.095 123.512 -0.417 RESID 39 (K): HA 4.337 4.337 4.838 -0.501 RESID 39 (K): CA 56.679 56.679 55.039 1.640 RESID 39 (K): CB 32.232 32.232 34.669 -2.437 RESID 39 (K): H 8.379 8.379 8.432 -0.053 RESID 40 (V): N 122.475 122.475 119.741 2.734 RESID 40 (V): HA 4.388 4.388 4.375 0.013 RESID 40 (V): CA 60.161 60.161 59.933 0.228 RESID 40 (V): CB 32.615 32.615 31.670 0.945 RESID 40 (V): H 8.069 8.069 8.367 -0.298 RESID 41 (P): HA 4.421 4.421 4.635 -0.214 RESID 41 (P): CA 62.758 62.758 63.278 -0.520 RESID 41 (P): CB 32.307 32.307 30.977 1.330 RESID 42 (Q): N 121.230 121.230 122.873 -1.643 RESID 42 (Q): HA 4.279 4.279 4.414 -0.135 RESID 42 (Q): CA 56.028 56.028 56.102 -0.074 RESID 42 (Q): CB 29.719 29.719 30.889 -1.170 RESID 42 (Q): H 8.482 8.482 8.341 0.141 RESID 43 (Q): N 121.831 121.831 125.130 -3.299 RESID 43 (Q): HA 4.389 4.389 4.702 -0.313 RESID 43 (Q): CA 55.924 55.924 56.609 -0.685 RESID 43 (Q): CB 29.529 29.529 29.740 -0.211 RESID 43 (Q): H 8.506 8.506 8.570 -0.064 RESID 44 (T): N 116.251 116.251 118.619 -2.368 RESID 44 (T): HA 4.302 4.302 4.538 -0.236 RESID 44 (T): CA 61.922 61.922 62.688 -0.766 RESID 44 (T): CB 69.811 69.811 69.382 0.429 RESID 44 (T): H 8.231 8.231 8.328 -0.097 RESID 45 (L): N 125.046 125.046 127.222 -2.176 RESID 45 (L): HA 4.498 4.498 4.931 -0.433 RESID 45 (L): CA 55.107 55.107 54.625 0.482 RESID 45 (L): CB 42.812 42.812 43.904 -1.092 RESID 45 (L): H 8.257 8.257 8.983 -0.726 RESID 46 (R): N 120.522 120.522 124.208 -3.686 RESID 46 (R): HA 4.233 4.233 5.146 -0.913 RESID 46 (R): CA 56.464 56.464 55.242 1.222 RESID 46 (R): CB 29.971 29.971 32.598 -2.627 RESID 46 (R): H 8.007 8.007 8.725 -0.718 RESID 47 (R): N 121.010 121.010 119.757 1.253 RESID 47 (R): H 8.324 8.324 8.717 -0.393 RESID 48 (G): CA 45.340 45.340 44.577 0.763 RESID 49 (D): N 120.513 120.513 122.098 -1.585 RESID 49 (D): HA 4.619 4.619 5.122 -0.503 RESID 49 (D): CA 54.330 54.330 53.970 0.360 RESID 49 (D): CB 41.163 41.163 43.727 -2.564 RESID 49 (D): H 8.225 8.225 8.631 -0.406 RESID 50 (V): N 119.718 119.718 123.462 -3.744 RESID 50 (V): HA 4.072 4.072 4.533 -0.461 RESID 50 (V): CA 62.402 62.402 61.667 0.735 RESID 50 (V): CB 32.794 32.794 33.971 -1.177 RESID 50 (V): H 8.024 8.024 8.420 -0.396 RESID 51 (L): N 125.249 125.249 125.809 -0.560 RESID 51 (L): HA 4.346 4.346 5.088 -0.742 RESID 51 (L): CA 55.370 55.370 54.335 1.035 RESID 51 (L): CB 42.379 42.379 44.228 -1.849 RESID 51 (L): H 8.305 8.305 8.705 -0.400 RESID 52 (M): HA 4.458 4.458 4.853 -0.395 RESID 52 (M): CA 55.417 55.417 55.683 -0.266 RESID 52 (M): CB 32.264 32.264 34.557 -2.293 RESID 53 (Q): N 121.447 121.447 124.198 -2.751 RESID 53 (Q): HA 4.307 4.307 4.587 -0.280 RESID 53 (Q): CA 56.214 56.214 55.005 1.208 RESID 53 (Q): CB 29.697 29.697 29.638 0.059 RESID 53 (Q): H 8.373 8.373 8.643 -0.270 RESID 54 (G): N 110.484 110.484 107.790 2.694 RESID 54 (G): CA 45.250 45.250 44.387 0.863 RESID 54 (G): H 8.456 8.456 8.211 0.245 RESID 55 (A): N 123.673 123.673 123.692 -0.019 RESID 55 (A): HA 4.307 4.307 4.440 -0.133 RESID 55 (A): C 177.397 177.397 175.792 1.605 RESID 55 (A): CA 52.617 52.617 52.143 0.474 RESID 55 (A): CB 19.308 19.308 19.732 -0.424 RESID 55 (A): H 8.113 8.113 8.220 -0.107 RESID 56 (A): N 123.295 123.295 125.702 -2.407 RESID 56 (A): HA 4.303 4.303 5.253 -0.950 RESID 56 (A): C 177.446 177.446 176.060 1.386 RESID 56 (A): CA 52.433 52.433 51.629 0.804 RESID 56 (A): CB 19.308 19.308 20.647 -1.339 RESID 56 (A): H 8.297 8.297 8.492 -0.195 RESID 57 (S): N 116.534 116.534 117.989 -1.455 RESID 57 (S): HA 4.737 4.737 4.638 0.099 RESID 57 (S): CA 56.332 56.332 57.918 -1.586 RESID 57 (S): CB 63.567 63.567 63.478 0.089 RESID 57 (S): H 8.258 8.258 8.808 -0.550 RESID 58 (P): HA 4.402 4.402 4.878 -0.476 RESID 58 (P): C 176.874 176.874 176.101 0.773 RESID 58 (P): CA 63.357 63.357 63.140 0.217 RESID 58 (P): CB 32.035 32.035 32.858 -0.823 RESID 59 (E): N 120.545 120.545 119.736 0.809 RESID 59 (E): HA 4.236 4.236 4.588 -0.352 RESID 59 (E): C 176.383 176.383 174.688 1.695 RESID 59 (E): CA 56.575 56.575 55.940 0.635 RESID 59 (E): CB 30.103 30.103 31.506 -1.403 RESID 59 (E): H 8.556 8.556 8.533 0.023 RESID 60 (L): N 122.946 122.946 123.666 -0.720 RESID 60 (L): HA 4.444 4.444 4.756 -0.312 RESID 60 (L): C 177.201 177.201 176.086 1.115 RESID 60 (L): CA 55.120 55.120 55.285 -0.165 RESID 60 (L): CB 42.288 42.288 43.448 -1.160 RESID 60 (L): H 8.205 8.205 8.515 -0.310 RESID 61 (T): N 115.168 115.168 114.171 0.997 RESID 61 (T): HA 4.380 4.380 4.557 -0.177 RESID 61 (T): C 174.201 174.201 173.629 0.572 RESID 61 (T): CA 61.792 61.792 61.728 0.064 RESID 61 (T): CB 69.770 69.770 68.805 0.965 RESID 61 (T): H 8.149 8.149 8.417 -0.268 RESID 62 (V): N 121.650 121.650 121.076 0.574 RESID 62 (V): HA 4.319 4.319 4.751 -0.432 RESID 62 (V): C 175.921 175.921 174.060 1.861 RESID 62 (V): CA 61.709 61.709 59.213 2.496 RESID 62 (V): CB 33.355 33.355 34.532 -1.177 RESID 62 (V): H 8.091 8.091 7.910 0.181 RESID 63 (S): N 120.076 120.076 114.407 5.669 RESID 63 (S): HA 4.542 4.542 4.697 -0.155 RESID 63 (S): C 174.254 174.254 173.414 0.840 RESID 63 (S): CA 58.375 58.375 57.910 0.465 RESID 63 (S): CB 64.196 64.196 65.387 -1.191 RESID 63 (S): H 8.524 8.524 8.243 0.281 RESID 64 (G): N 109.912 109.912 108.923 0.989 RESID 64 (G): CA 45.384 45.384 45.983 -0.599 RESID 64 (G): H 8.255 8.255 8.440 -0.185 RESID 65 (T): N 114.200 114.200 116.280 -2.080 RESID 65 (T): HA 4.929 4.929 5.294 -0.365 RESID 65 (T): CA 60.826 60.826 61.145 -0.319 RESID 65 (T): CB 71.805 71.805 72.818 -1.013 RESID 65 (T): H 8.468 8.468 8.460 0.008 RESID 66 (L): N 122.673 122.673 123.114 -0.441 RESID 66 (L): HA 4.921 4.921 4.829 0.092 RESID 66 (L): C 174.364 174.364 174.317 0.047 RESID 66 (L): CA 53.410 53.410 54.106 -0.696 RESID 66 (L): CB 44.450 44.450 45.894 -1.444 RESID 66 (L): H 9.054 9.054 8.915 0.139 RESID 67 (L): N 124.219 124.219 126.168 -1.949 RESID 67 (L): HA 5.208 5.208 4.852 0.356 RESID 67 (L): C 177.107 177.107 175.730 1.377 RESID 67 (L): CA 53.773 53.773 53.913 -0.140 RESID 67 (L): CB 42.206 42.206 41.545 0.661 RESID 67 (L): H 8.927 8.927 9.239 -0.312 RESID 68 (V): N 121.113 121.113 125.128 -4.015 RESID 68 (V): HA 4.856 4.856 4.201 0.655 RESID 68 (V): C 174.079 174.079 174.423 -0.344 RESID 68 (V): CA 59.858 59.858 60.197 -0.339 RESID 68 (V): CB 35.015 35.015 35.081 -0.066 RESID 68 (V): H 9.345 9.345 8.663 0.682 RESID 69 (E): N 127.682 127.682 130.617 -2.935 RESID 69 (E): HA 4.899 4.899 4.642 0.257 RESID 69 (E): C 173.485 173.485 175.011 -1.526 RESID 69 (E): CA 55.347 55.347 56.246 -0.899 RESID 69 (E): CB 28.971 28.971 28.233 0.738 RESID 69 (E): H 8.110 8.110 8.706 -0.596 RESID 70 (A): N 130.042 130.042 128.289 1.753 RESID 70 (A): HA 4.564 4.564 4.587 -0.023 RESID 70 (A): C 174.853 174.853 175.886 -1.033 RESID 70 (A): CA 51.704 51.704 51.386 0.317 RESID 70 (A): CB 21.431 21.431 21.284 0.147 RESID 70 (A): H 7.991 7.991 7.669 0.322 RESID 71 (D): N 117.021 117.021 120.381 -3.360 RESID 71 (D): HA 4.580 4.580 4.656 -0.076 RESID 71 (D): C 175.160 175.160 177.012 -1.852 RESID 71 (D): CA 53.043 53.043 53.809 -0.766 RESID 71 (D): CB 40.922 40.922 42.659 -1.737 RESID 71 (D): H 8.025 8.025 8.531 -0.506 RESID 72 (D): N 119.867 119.867 120.459 -0.592 RESID 72 (D): HA 4.123 4.123 3.551 0.572 RESID 72 (D): C 177.598 177.598 177.377 0.221 RESID 72 (D): CA 58.457 58.457 58.079 0.378 RESID 72 (D): CB 39.989 39.989 40.469 -0.480 RESID 72 (D): H 8.644 8.644 8.743 -0.099 RESID 73 (A): N 120.735 120.735 120.748 -0.013 RESID 73 (A): HA 3.952 3.952 3.982 -0.030 RESID 73 (A): C 181.711 181.711 179.428 2.283 RESID 73 (A): CA 55.357 55.357 54.706 0.651 RESID 73 (A): CB 17.821 17.821 18.331 -0.510 RESID 73 (A): H 8.212 8.212 8.396 -0.184 RESID 74 (S): N 116.971 116.971 113.998 2.973 RESID 74 (S): HA 4.207 4.207 4.187 0.020 RESID 74 (S): C 176.918 176.918 176.353 0.565 RESID 74 (S): CA 61.632 61.632 60.632 1.000 RESID 74 (S): CB 62.233 62.233 63.046 -0.813 RESID 74 (S): H 8.376 8.376 7.359 1.017 RESID 75 (A): N 124.844 124.844 125.420 -0.576 RESID 75 (A): HA 3.822 3.822 3.790 0.032 RESID 75 (A): C 179.160 179.160 178.983 0.177 RESID 75 (A): CA 55.301 55.301 55.253 0.048 RESID 75 (A): CB 18.512 18.512 17.732 0.780 RESID 75 (A): H 9.121 9.121 7.644 1.477 RESID 76 (K): N 117.821 117.821 118.015 -0.194 RESID 76 (K): HA 3.805 3.805 3.981 -0.176 RESID 76 (K): C 179.175 179.175 178.647 0.528 RESID 76 (K): CA 60.138 60.138 59.337 0.801 RESID 76 (K): CB 32.362 32.362 31.814 0.548 RESID 76 (K): H 8.306 8.306 7.768 0.538 RESID 77 (A): N 122.703 122.703 121.860 0.843 RESID 77 (A): HA 4.190 4.190 4.123 0.067 RESID 77 (A): C 180.868 180.868 179.904 0.964 RESID 77 (A): CA 55.152 55.152 54.686 0.466 RESID 77 (A): CB 17.832 17.832 18.252 -0.420 RESID 77 (A): H 7.584 7.584 7.426 0.158 RESID 78 (L): N 120.574 120.574 118.498 2.076 RESID 78 (L): HA 4.036 4.036 4.133 -0.097 RESID 78 (L): C 178.870 178.870 179.300 -0.430 RESID 78 (L): CA 57.888 57.888 57.135 0.753 RESID 78 (L): CB 42.479 42.479 41.937 0.542 RESID 78 (L): H 8.338 8.338 7.886 0.452 RESID 79 (A): N 121.156 121.156 121.559 -0.403 RESID 79 (A): HA 3.895 3.895 4.116 -0.221 RESID 79 (A): C 179.393 179.393 179.028 0.365 RESID 79 (A): CA 55.760 55.760 55.279 0.481 RESID 79 (A): CB 17.256 17.256 18.390 -1.134 RESID 79 (A): H 8.491 8.491 8.725 -0.234 RESID 80 (T): N 114.097 114.097 112.328 1.769 RESID 80 (T): HA 4.048 4.048 4.276 -0.228 RESID 80 (T): C 177.034 177.034 176.385 0.649 RESID 80 (T): CA 66.139 66.139 65.482 0.657 RESID 80 (T): CB 69.243 69.243 68.949 0.294 RESID 80 (T): H 8.111 8.111 7.792 0.319 RESID 81 (R): N 121.321 121.321 120.102 1.219 RESID 81 (R): HA 3.943 3.943 4.113 -0.170 RESID 81 (R): C 177.546 177.546 178.157 -0.611 RESID 81 (R): CA 59.040 59.040 58.510 0.530 RESID 81 (R): CB 30.723 30.723 30.294 0.429 RESID 81 (R): H 7.893 7.893 7.632 0.261 RESID 82 (H): N 113.320 113.320 114.395 -1.075 RESID 82 (H): HA 4.709 4.709 4.555 0.154 RESID 82 (H): C 174.918 174.918 176.343 -1.425 RESID 82 (H): CA 56.162 56.162 57.437 -1.275 RESID 82 (H): CB 31.508 31.508 30.489 1.019 RESID 82 (H): H 7.684 7.684 7.968 -0.284 RESID 83 (G): N 109.763 109.763 106.800 2.963 RESID 83 (G): C 174.866 174.866 174.092 0.774 RESID 83 (G): CA 47.277 47.277 44.970 2.307 RESID 83 (G): H 7.707 7.707 7.742 -0.035 RESID 84 (L): N 119.225 119.225 119.378 -0.153 RESID 84 (L): HA 4.834 4.834 4.522 0.312 RESID 84 (L): C 174.880 174.880 176.377 -1.497 RESID 84 (L): CA 52.869 52.869 54.123 -1.254 RESID 84 (L): CB 45.083 45.083 42.646 2.437 RESID 84 (L): H 8.672 8.672 7.307 1.365 RESID 85 (N): N 117.042 117.042 116.878 0.164 RESID 85 (N): HA 5.168 5.168 4.884 0.284 RESID 85 (N): C 175.212 175.212 174.006 1.206 RESID 85 (N): CA 51.858 51.858 52.422 -0.564 RESID 85 (N): CB 40.882 40.882 40.853 0.029 RESID 85 (N): H 8.955 8.955 8.432 0.523 RESID 86 (F): N 126.957 126.957 126.880 0.077 RESID 86 (F): HA 4.441 4.441 4.471 -0.030 RESID 86 (F): C 173.744 173.744 174.922 -1.178 RESID 86 (F): CA 58.606 58.606 58.068 0.538 RESID 86 (F): CB 39.064 39.064 38.999 0.065 RESID 86 (F): H 9.221 9.221 8.965 0.256 RESID 87 (K): N 129.305 129.305 128.621 0.684 RESID 87 (K): HA 4.351 4.351 4.093 0.258 RESID 87 (K): C 175.203 175.203 175.604 -0.401 RESID 87 (K): CA 56.697 56.697 56.919 -0.222 RESID 87 (K): CB 33.574 33.574 33.804 -0.230 RESID 87 (K): H 8.397 8.397 8.831 -0.434 RESID 88 (Q): N 110.785 110.785 114.593 -3.808 RESID 88 (Q): HA 4.391 4.391 4.168 0.223 RESID 88 (Q): C 185.308 185.308 173.072 12.236 RESID 88 (Q): CA 54.753 54.753 55.104 -0.351 RESID 88 (Q): H 6.855 6.855 7.568 -0.713 RESID 89 (S): N 113.927 113.927 115.587 -1.660 RESID 89 (S): HA 5.298 5.298 5.436 -0.138 RESID 89 (S): C 173.757 173.757 174.048 -0.291 RESID 89 (S): CA 56.776 56.776 56.998 -0.222 RESID 89 (S): CB 67.417 67.417 66.062 1.355 RESID 89 (S): H 8.718 8.718 8.382 0.336 RESID 90 (S): N 114.246 114.246 118.603 -4.357 RESID 90 (S): HA 4.597 4.597 4.657 -0.060 RESID 90 (S): CA 58.356 58.356 57.684 0.672 RESID 90 (S): CB 63.952 63.952 62.981 0.971 RESID 90 (S): H 8.479 8.479 8.277 0.202 RESID 91 (G): N 116.101 116.101 116.295 -0.194 RESID 91 (G): C 174.853 174.853 174.743 0.110 RESID 91 (G): CA 47.155 47.155 45.204 1.951 RESID 91 (G): H 8.490 8.490 8.680 -0.190 RESID 92 (G): N 107.199 107.199 108.666 -1.467 RESID 92 (G): CA 44.666 44.666 45.109 -0.443 RESID 92 (G): H 8.914 8.914 7.896 1.018 RESID 93 (I): N 118.958 118.958 116.845 2.113 RESID 93 (I): HA 4.738 4.738 4.985 -0.247 RESID 93 (I): C 175.050 175.050 173.378 1.672 RESID 93 (I): CA 58.535 58.535 58.974 -0.439 RESID 93 (I): CB 38.109 38.109 41.288 -3.179 RESID 93 (I): H 7.540 7.540 7.571 -0.031 RESID 94 (A): N 131.032 131.032 128.024 3.008 RESID 94 (A): HA 4.728 4.728 5.355 -0.627 RESID 94 (A): C 174.512 174.512 177.500 -2.988 RESID 94 (A): CA 50.438 50.438 49.919 0.519 RESID 94 (A): CB 21.812 21.812 20.017 1.795 RESID 94 (A): H 9.561 9.561 9.084 0.477 RESID 95 (L): N 123.066 123.066 124.463 -1.397 RESID 95 (L): HA 4.963 4.963 4.924 0.039 RESID 95 (L): C 174.922 174.922 176.112 -1.190 RESID 95 (L): CA 54.515 54.515 54.468 0.048 RESID 95 (L): CB 43.205 43.205 40.459 2.746 RESID 95 (L): H 8.641 8.641 8.405 0.236 RESID 96 (L): N 124.843 124.843 124.680 0.163 RESID 96 (L): HA 5.171 5.171 4.952 0.219 RESID 96 (L): C 175.059 175.059 177.084 -2.025 RESID 96 (L): CA 52.639 52.639 53.746 -1.107 RESID 96 (L): CB 44.269 44.269 42.962 1.306 RESID 96 (L): H 9.235 9.235 9.000 0.235 RESID 97 (E): N 121.306 121.306 120.552 0.754 RESID 97 (E): HA 4.859 4.859 4.703 0.156 RESID 97 (E): C 175.343 175.343 175.569 -0.226 RESID 97 (E): CA 55.091 55.091 54.823 0.268 RESID 97 (E): CB 33.415 33.415 30.808 2.607 RESID 97 (E): H 9.113 9.113 8.517 0.596 RESID 98 (A): N 126.658 126.658 127.945 -1.287 RESID 98 (A): HA 4.774 4.774 4.358 0.416 RESID 98 (A): C 176.880 176.880 177.162 -0.282 RESID 98 (A): CA 50.595 50.595 51.528 -0.933 RESID 98 (A): CB 21.383 21.383 19.562 1.821 RESID 98 (A): H 8.731 8.731 8.512 0.219 RESID 99 (K): N 121.674 121.674 122.721 -1.047 RESID 99 (K): H 8.636 8.636 8.176 0.460 RESID 100 (P): HA 4.462 4.462 4.240 0.222 RESID 100 (P): CA 63.488 63.488 63.456 0.032 RESID 100 (P): CB 32.186 32.186 31.235 0.951 RESID 101 (G): N 110.695 110.695 115.744 -5.049 RESID 101 (G): C 174.676 174.676 174.675 0.001 RESID 101 (G): CA 45.183 45.183 44.801 0.382 RESID 101 (G): H 8.709 8.709 8.521 0.188 RESID 102 (T): N 116.771 116.771 118.305 -1.534 RESID 102 (T): HA 4.134 4.134 4.397 -0.263 RESID 102 (T): CA 62.998 62.998 62.993 0.005 RESID 102 (T): CB 69.736 69.736 69.497 0.239 RESID 102 (T): H 7.652 7.652 7.639 0.013 RESID 103 (D): N 125.950 125.950 127.885 -1.935 RESID 103 (D): HA 4.704 4.704 4.814 -0.110 RESID 103 (D): C 175.907 175.907 177.539 -1.632 RESID 103 (D): CA 52.747 52.747 53.830 -1.083 RESID 103 (D): CB 39.987 39.987 39.151 0.836 RESID 103 (D): H 8.849 8.849 8.718 0.131 RESID 104 (L): N 127.195 127.195 121.164 6.031 RESID 104 (L): HA 3.871 3.871 3.898 -0.027 RESID 104 (L): C 178.528 178.528 177.737 0.791 RESID 104 (L): CA 57.428 57.428 58.323 -0.895 RESID 104 (L): CB 42.182 42.182 41.312 0.870 RESID 104 (L): H 8.464 8.464 7.421 1.043 RESID 105 (N): N 116.748 116.748 117.001 -0.253 RESID 105 (N): HA 4.337 4.337 4.316 0.021 RESID 105 (N): C 177.999 177.999 176.859 1.140 RESID 105 (N): CA 56.542 56.542 56.330 0.212 RESID 105 (N): CB 38.225 38.225 38.163 0.061 RESID 105 (N): H 8.225 8.225 8.479 -0.254 RESID 106 (A): N 123.704 123.704 121.679 2.025 RESID 106 (A): HA 4.086 4.086 4.253 -0.168 RESID 106 (A): C 181.021 181.021 178.928 2.093 RESID 106 (A): CA 54.884 54.884 54.404 0.480 RESID 106 (A): CB 17.983 17.983 18.804 -0.821 RESID 106 (A): H 7.810 7.810 7.684 0.126 RESID 107 (I): N 118.676 118.676 119.917 -1.241 RESID 107 (I): HA 3.654 3.654 3.539 0.115 RESID 107 (I): C 177.324 177.324 178.270 -0.946 RESID 107 (I): CA 63.835 63.835 64.320 -0.485 RESID 107 (I): CB 37.607 37.607 37.428 0.179 RESID 107 (I): H 7.582 7.582 7.132 0.450 RESID 108 (A): N 122.550 122.550 122.175 0.375 RESID 108 (A): HA 3.801 3.801 3.846 -0.045 RESID 108 (A): CA 56.078 56.078 55.384 0.694 RESID 108 (A): CB 17.937 17.937 17.878 0.059 RESID 108 (A): H 8.551 8.551 7.859 0.692 RESID 109 (T): N 113.975 113.975 112.700 1.275 RESID 109 (T): HA 3.806 3.806 3.975 -0.169 RESID 109 (T): C 176.632 176.632 176.614 0.018 RESID 109 (T): CA 67.362 67.362 66.672 0.690 RESID 109 (T): CB 68.554 68.554 68.376 0.178 RESID 109 (T): H 8.197 8.197 7.840 0.357 RESID 110 (K): N 123.603 123.603 119.914 3.689 RESID 110 (K): HA 4.077 4.077 4.238 -0.161 RESID 110 (K): C 179.640 179.640 177.455 2.185 RESID 110 (K): CA 59.365 59.365 57.919 1.446 RESID 110 (K): CB 32.071 32.071 32.334 -0.263 RESID 110 (K): H 7.656 7.656 7.857 -0.201 RESID 111 (L): N 120.492 120.492 118.650 1.842 RESID 111 (L): HA 3.857 3.857 4.280 -0.423 RESID 111 (L): C 179.289 179.289 178.920 0.369 RESID 111 (L): CA 58.115 58.115 57.455 0.660 RESID 111 (L): CB 41.115 41.115 41.928 -0.813 RESID 111 (L): H 8.441 8.441 7.643 0.798 RESID 112 (K): N 120.305 120.305 119.198 1.107 RESID 112 (K): HA 4.441 4.441 4.244 0.197 RESID 112 (K): C 181.574 181.574 178.729 2.845 RESID 112 (K): CA 59.611 59.611 59.090 0.521 RESID 112 (K): CB 32.293 32.293 31.890 0.403 RESID 112 (K): H 8.452 8.452 8.394 0.058 RESID 113 (S): N 116.992 116.992 113.738 3.254 RESID 113 (S): HA 4.389 4.389 4.246 0.143 RESID 113 (S): C 175.200 175.200 176.070 -0.870 RESID 113 (S): CA 61.260 61.260 60.471 0.789 RESID 113 (S): CB 62.863 62.863 63.014 -0.151 RESID 113 (S): H 7.995 7.995 7.819 0.176 RESID 114 (E): N 120.677 120.677 118.182 2.495 RESID 114 (E): HA 4.431 4.431 4.341 0.090 RESID 114 (E): C 176.506 176.506 176.744 -0.238 RESID 114 (E): CA 56.312 56.312 56.677 -0.365 RESID 114 (E): CB 29.397 29.397 30.546 -1.149 RESID 114 (E): H 7.577 7.577 8.120 -0.543 RESID 115 (G): N 107.383 107.383 107.669 -0.286 RESID 115 (G): C 174.019 174.019 173.731 0.288 RESID 115 (G): CA 45.498 45.498 44.607 0.891 RESID 115 (G): H 7.947 7.947 7.772 0.175 RESID 116 (V): N 121.389 121.389 119.718 1.671 RESID 116 (V): HA 4.132 4.132 4.245 -0.113 RESID 116 (V): C 175.092 175.092 174.184 0.908 RESID 116 (V): CA 61.077 61.077 60.402 0.675 RESID 116 (V): CB 33.043 33.043 34.606 -1.563 RESID 116 (V): H 7.704 7.704 7.293 0.411 RESID 117 (N): N 125.670 125.670 125.183 0.487 RESID 117 (N): HA 4.794 4.794 4.981 -0.187 RESID 117 (N): C 173.847 173.847 174.014 -0.167 RESID 117 (N): CA 53.204 53.204 52.698 0.506 RESID 117 (N): CB 38.001 38.001 39.124 -1.123 RESID 117 (N): H 9.161 9.161 8.747 0.414 RESID 118 (V): N 121.648 121.648 119.276 2.372 RESID 118 (V): HA 5.273 5.273 5.013 0.260 RESID 118 (V): C 173.553 173.553 173.971 -0.418 RESID 118 (V): CA 58.505 58.505 59.160 -0.655 RESID 118 (V): CB 35.089 35.089 34.969 0.119 RESID 118 (V): H 7.811 7.811 8.132 -0.321 RESID 119 (Q): N 124.298 124.298 120.518 3.780 RESID 119 (Q): HA 4.653 4.653 4.647 0.006 RESID 119 (Q): C 174.263 174.263 174.103 0.160 RESID 119 (Q): CA 54.243 54.243 54.243 0.000 RESID 119 (Q): CB 32.526 32.526 32.648 -0.121 RESID 119 (Q): H 8.746 8.746 8.274 0.472 RESID 120 (I): N 122.997 122.997 126.380 -3.383 RESID 120 (I): HA 4.448 4.448 4.311 0.137 RESID 120 (I): C 175.616 175.616 175.667 -0.051 RESID 120 (I): CA 60.957 60.957 59.727 1.230 RESID 120 (I): CB 39.930 39.930 36.392 3.538 RESID 120 (I): H 8.670 8.670 8.638 0.032 RESID 121 (E): N 128.460 128.460 128.383 0.077 RESID 121 (E): HA 4.495 4.495 4.596 -0.101 RESID 121 (E): C 175.490 175.490 174.728 0.762 RESID 121 (E): CA 55.649 55.649 54.279 1.370 RESID 121 (E): CB 31.190 31.190 33.678 -2.488 RESID 121 (E): H 8.641 8.641 8.425 0.216 RESID 122 (L): N 126.756 126.756 120.100 6.656 RESID 122 (L): HA 4.579 4.579 4.683 -0.103 RESID 122 (L): C 177.291 177.291 176.481 0.810 RESID 122 (L): CA 54.512 54.512 53.365 1.147 RESID 122 (L): CB 42.422 42.422 44.398 -1.976 RESID 122 (L): H 8.642 8.642 8.369 0.273 RESID 123 (S): N 117.273 117.273 115.270 2.003 RESID 123 (S): HA 4.430 4.430 4.594 -0.164 RESID 123 (S): C 175.066 175.066 174.479 0.587 RESID 123 (S): CA 58.499 58.499 58.032 0.466 RESID 123 (S): CB 63.946 63.946 63.237 0.709 RESID 123 (S): H 8.496 8.496 8.817 -0.321 RESID 124 (G): N 111.280 111.280 108.363 2.917 RESID 124 (G): C 174.099 174.099 173.781 0.318 RESID 124 (G): CA 45.379 45.379 46.121 -0.742 RESID 124 (G): H 8.566 8.566 7.978 0.588 RESID 125 (A): N 123.586 123.586 122.475 1.111 RESID 125 (A): HA 4.307 4.307 4.135 0.172 RESID 125 (A): C 177.915 177.915 177.495 0.420 RESID 125 (A): CA 52.617 52.617 53.633 -1.016 RESID 125 (A): CB 19.308 19.308 18.516 0.792 RESID 125 (A): H 8.158 8.158 8.324 -0.166 RESID 126 (E): N 120.076 120.076 117.765 2.311 RESID 126 (E): HA 4.351 4.351 4.065 0.286 RESID 126 (E): C 176.544 176.544 175.150 1.394 RESID 126 (E): CA 56.883 56.883 55.902 0.981 RESID 126 (E): CB 30.610 30.610 30.173 0.437 RESID 126 (E): H 8.524 8.524 8.165 0.359 RESID 127 (Q): N 121.453 121.453 116.955 4.498 RESID 127 (Q): HA 4.307 4.307 4.528 -0.221 RESID 127 (Q): C 175.691 175.691 175.258 0.433 RESID 127 (Q): CA 55.580 55.580 55.066 0.515 RESID 127 (Q): CB 29.703 29.703 29.914 -0.211 RESID 127 (Q): H 8.356 8.356 8.462 -0.106 RESID 128 (Q): N 122.570 122.570 120.711 1.859 RESID 128 (Q): HA 4.585 4.585 4.611 -0.026 RESID 128 (Q): CA 53.744 53.744 54.088 -0.344 RESID 128 (Q): CB 28.864 28.864 29.158 -0.294 RESID 128 (Q): H 8.348 8.348 8.402 -0.054 RESID 129 (P): HA 4.401 4.401 4.543 -0.142 RESID 129 (P): C 175.988 175.988 177.523 -1.535 RESID 129 (P): CA 63.449 63.449 62.520 0.929 RESID 129 (P): CB 31.957 31.957 32.549 -0.592 N HA C CA CB H RESID 3 (S): 1.332 -0.046 1.348 -0.152 -0.340 -0.043 RESID 4 (V): 2.543 -0.143 0.990 -0.196 -0.532 0.226 RESID 5 (T): -0.113 -0.072 -0.851 0.593 0.323 0.171 RESID 6 (M): 0.793 ----- ----- 2.285 -0.783 -0.362 RESID 7 (D): ----- -0.447 ----- 0.903 -1.578 ----- RESID 8 (G): 5.675 ----- ----- 0.070 ----- 0.068 RESID 9 (K): -3.501 -0.147 ----- ----- ----- -0.347 RESID 10 (Q): -1.429 -0.154 ----- -0.528 0.956 -0.346 RESID 11 (Y): -1.539 -0.554 ----- 0.681 3.456 0.549 RESID 12 (S): 0.334 0.070 ----- -0.738 0.175 0.651 RESID 13 (T): -8.407 0.213 ----- -1.313 0.973 -0.090 RESID 14 (I): 0.125 ----- ----- ----- ----- 0.685 RESID 15 (E): 1.429 ----- ----- ----- ----- -0.335 RESID 16 (V): 6.479 -0.067 ----- 1.076 2.712 0.948 RESID 17 (N): -2.674 0.792 ----- -0.643 -0.813 -0.072 RESID 18 (G): ----- ----- ----- ----- ----- 0.762 RESID 19 (Q): 0.326 ----- ----- ----- ----- 0.260 RESID 20 (T): 0.228 -0.001 ----- 1.337 0.200 -0.429 RESID 21 (Y): 4.219 -0.549 ----- 0.734 3.992 1.356 RESID 22 (L): -6.766 -0.672 ----- 2.639 -1.028 0.453 RESID 24 (P): ----- -0.081 ----- 0.447 0.292 ----- RESID 25 (D): -1.098 -0.153 ----- 0.550 -0.522 -0.324 RESID 26 (N): ----- 0.004 ----- -0.294 -0.459 ----- RESID 27 (G): 0.240 ----- ----- 0.980 ----- -0.015 RESID 28 (S): -1.508 -0.238 ----- 2.466 0.192 0.220 RESID 29 (K): -4.324 -0.191 ----- 0.047 0.214 -0.597 RESID 30 (K): 0.877 -0.331 ----- 0.377 -0.710 -0.206 RESID 31 (R): 1.762 -0.517 ----- 1.234 0.434 -0.434 RESID 32 (V): 5.492 -0.871 ----- 1.528 -1.924 -0.782 RESID 33 (A): 0.585 -0.244 ----- 0.557 -0.597 -0.006 RESID 34 (R): -1.828 -0.273 ----- 0.901 -0.720 0.160 RESID 35 (S): -2.187 -0.257 ----- 0.925 -0.773 -0.416 RESID 36 (L): 0.471 -0.264 ----- -0.333 -2.077 0.231 RESID 37 (D): -4.448 -0.499 ----- 0.147 -1.203 -0.657 RESID 38 (S): -2.199 -0.398 ----- 0.983 -1.481 -0.098 RESID 39 (K): -0.417 -0.501 ----- 1.640 -2.437 -0.053 RESID 40 (V): 2.734 0.013 ----- 0.228 0.945 -0.298 RESID 41 (P): ----- -0.214 ----- -0.520 1.330 ----- RESID 42 (Q): -1.643 -0.135 ----- -0.074 -1.170 0.141 RESID 43 (Q): -3.299 -0.313 ----- -0.685 -0.211 -0.064 RESID 44 (T): -2.368 -0.236 ----- -0.766 0.429 -0.097 RESID 45 (L): -2.176 -0.433 ----- 0.482 -1.092 -0.726 RESID 46 (R): -3.686 -0.913 ----- 1.222 -2.627 -0.718 RESID 47 (R): 1.253 ----- ----- ----- ----- -0.393 RESID 48 (G): ----- ----- ----- 0.763 ----- ----- RESID 49 (D): -1.585 -0.503 ----- 0.360 -2.564 -0.406 RESID 50 (V): -3.744 -0.461 ----- 0.735 -1.177 -0.396 RESID 51 (L): -0.560 -0.742 ----- 1.035 -1.849 -0.400 RESID 52 (M): ----- -0.395 ----- -0.266 -2.293 ----- RESID 53 (Q): -2.751 -0.280 ----- 1.208 0.059 -0.270 RESID 54 (G): 2.694 ----- ----- 0.863 ----- 0.245 RESID 55 (A): -0.019 -0.133 1.605 0.474 -0.424 -0.107 RESID 56 (A): -2.407 -0.950 1.386 0.804 -1.339 -0.195 RESID 57 (S): -1.455 0.099 ----- -1.586 0.089 -0.550 RESID 58 (P): ----- -0.476 0.773 0.217 -0.823 ----- RESID 59 (E): 0.809 -0.352 1.695 0.635 -1.403 0.023 RESID 60 (L): -0.720 -0.312 1.115 -0.165 -1.160 -0.310 RESID 61 (T): 0.997 -0.177 0.572 0.064 0.965 -0.268 RESID 62 (V): 0.574 -0.432 1.861 2.496 -1.177 0.181 RESID 63 (S): 5.669 -0.155 0.840 0.465 -1.191 0.281 RESID 64 (G): 0.989 ----- ----- -0.599 ----- -0.185 RESID 65 (T): -2.080 -0.365 ----- -0.319 -1.013 0.008 RESID 66 (L): -0.441 0.092 0.047 -0.696 -1.444 0.139 RESID 67 (L): -1.949 0.356 1.377 -0.140 0.661 -0.312 RESID 68 (V): -4.015 0.655 -0.344 -0.339 -0.066 0.682 RESID 69 (E): -2.935 0.257 -1.526 -0.899 0.738 -0.596 RESID 70 (A): 1.753 -0.023 -1.033 0.317 0.147 0.322 RESID 71 (D): -3.360 -0.076 -1.852 -0.766 -1.737 -0.506 RESID 72 (D): -0.592 0.572 0.221 0.378 -0.480 -0.099 RESID 73 (A): -0.013 -0.030 2.283 0.651 -0.510 -0.184 RESID 74 (S): 2.973 0.020 0.565 1.000 -0.813 1.017 RESID 75 (A): -0.576 0.032 0.177 0.048 0.780 1.477 RESID 76 (K): -0.194 -0.176 0.528 0.801 0.548 0.538 RESID 77 (A): 0.843 0.067 0.964 0.466 -0.420 0.158 RESID 78 (L): 2.076 -0.097 -0.430 0.753 0.542 0.452 RESID 79 (A): -0.403 -0.221 0.365 0.481 -1.134 -0.234 RESID 80 (T): 1.769 -0.228 0.649 0.657 0.294 0.319 RESID 81 (R): 1.219 -0.170 -0.611 0.530 0.429 0.261 RESID 82 (H): -1.075 0.154 -1.425 -1.275 1.019 -0.284 RESID 83 (G): 2.963 ----- 0.774 2.307 ----- -0.035 RESID 84 (L): -0.153 0.312 -1.497 -1.254 2.437 1.365 RESID 85 (N): 0.164 0.284 1.206 -0.564 0.029 0.523 RESID 86 (F): 0.077 -0.030 -1.178 0.538 0.065 0.256 RESID 87 (K): 0.684 0.258 -0.401 -0.222 -0.230 -0.434 RESID 88 (Q): -3.808 0.223 12.236 -0.351 ----- -0.713 RESID 89 (S): -1.660 -0.138 -0.291 -0.222 1.355 0.336 RESID 90 (S): -4.357 -0.060 ----- 0.672 0.971 0.202 RESID 91 (G): -0.194 ----- 0.110 1.951 ----- -0.190 RESID 92 (G): -1.467 ----- ----- -0.443 ----- 1.018 RESID 93 (I): 2.113 -0.247 1.672 -0.439 -3.179 -0.031 RESID 94 (A): 3.008 -0.627 -2.988 0.519 1.795 0.477 RESID 95 (L): -1.397 0.039 -1.190 0.048 2.746 0.236 RESID 96 (L): 0.163 0.219 -2.025 -1.107 1.306 0.235 RESID 97 (E): 0.754 0.156 -0.226 0.268 2.607 0.596 RESID 98 (A): -1.287 0.416 -0.282 -0.933 1.821 0.219 RESID 99 (K): -1.047 ----- ----- ----- ----- 0.460 RESID 100 (P): ----- 0.222 ----- 0.032 0.951 ----- RESID 101 (G): -5.049 ----- 0.001 0.382 ----- 0.188 RESID 102 (T): -1.534 -0.263 ----- 0.005 0.239 0.013 RESID 103 (D): -1.935 -0.110 -1.632 -1.083 0.836 0.131 RESID 104 (L): 6.031 -0.027 0.791 -0.895 0.870 1.043 RESID 105 (N): -0.253 0.021 1.140 0.212 0.061 -0.254 RESID 106 (A): 2.025 -0.168 2.093 0.480 -0.821 0.126 RESID 107 (I): -1.241 0.115 -0.946 -0.485 0.179 0.450 RESID 108 (A): 0.375 -0.045 ----- 0.694 0.059 0.692 RESID 109 (T): 1.275 -0.169 0.018 0.690 0.178 0.357 RESID 110 (K): 3.689 -0.161 2.185 1.446 -0.263 -0.201 RESID 111 (L): 1.842 -0.423 0.369 0.660 -0.813 0.798 RESID 112 (K): 1.107 0.197 2.845 0.521 0.403 0.058 RESID 113 (S): 3.254 0.143 -0.870 0.789 -0.151 0.176 RESID 114 (E): 2.495 0.090 -0.238 -0.365 -1.149 -0.543 RESID 115 (G): -0.286 ----- 0.288 0.891 ----- 0.175 RESID 116 (V): 1.671 -0.113 0.908 0.675 -1.563 0.411 RESID 117 (N): 0.487 -0.187 -0.167 0.506 -1.123 0.414 RESID 118 (V): 2.372 0.260 -0.418 -0.655 0.119 -0.321 RESID 119 (Q): 3.780 0.006 0.160 0.000 -0.121 0.472 RESID 120 (I): -3.383 0.137 -0.051 1.230 3.538 0.032 RESID 121 (E): 0.077 -0.101 0.762 1.370 -2.488 0.216 RESID 122 (L): 6.656 -0.103 0.810 1.147 -1.976 0.273 RESID 123 (S): 2.003 -0.164 0.587 0.466 0.709 -0.321 RESID 124 (G): 2.917 ----- 0.318 -0.742 ----- 0.588 RESID 125 (A): 1.111 0.172 0.420 -1.016 0.792 -0.166 RESID 126 (E): 2.311 0.286 1.394 0.981 0.437 0.359 RESID 127 (Q): 4.498 -0.221 0.433 0.515 -0.211 -0.106 RESID 128 (Q): 1.859 -0.026 ----- -0.344 -0.294 -0.054 RESID 129 (P): ----- -0.142 -1.535 0.929 -0.592 ----- DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 117 Average Difference: -0.066 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 133 Average Difference: 0.085 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.867 ppm Count: 69 Average Difference: -0.398 +/- 1.838 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 120 Average Difference: -0.317 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 108 Average Difference: 0.134 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 118 Average Difference: -0.076 +/- 0.458 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 122.112 0.084 RESID 2 (E): HA 4.235 4.235 4.868 -0.633 RESID 2 (E): C 175.712 175.712 175.556 0.156 RESID 2 (E): CA 56.632 56.632 55.674 0.958 RESID 2 (E): CB 29.971 29.971 31.387 -1.416 RESID 2 (E): H 8.617 8.617 8.589 0.028 RESID 3 (S): N 116.623 116.623 116.773 -0.150 RESID 3 (S): HA 4.597 4.597 4.800 -0.203 RESID 3 (S): C 174.294 174.294 175.533 -1.239 RESID 3 (S): CA 58.386 58.386 57.638 0.749 RESID 3 (S): CB 64.039 64.039 64.585 -0.547 RESID 3 (S): H 8.305 8.305 8.569 -0.264 RESID 4 (V): N 121.759 121.759 125.716 -3.957 RESID 4 (V): HA 4.309 4.309 3.869 0.440 RESID 4 (V): C 176.177 176.177 175.930 0.247 RESID 4 (V): CA 61.709 61.709 63.201 -1.492 RESID 4 (V): CB 33.355 33.355 32.101 1.254 RESID 4 (V): H 8.303 8.303 8.637 -0.334 RESID 5 (T): N 118.335 118.335 113.580 4.755 RESID 5 (T): HA 4.592 4.592 4.115 0.477 RESID 5 (T): C 173.579 173.579 173.888 -0.309 RESID 5 (T): CA 62.022 62.022 63.226 -1.204 RESID 5 (T): CB 70.047 70.047 67.963 2.084 RESID 5 (T): H 8.319 8.319 8.033 0.286 RESID 6 (M): N 123.858 123.858 120.206 3.652 RESID 6 (M): CA 57.260 57.260 54.794 2.466 RESID 6 (M): CB 33.780 33.780 31.929 1.851 RESID 6 (M): H 8.035 8.035 7.950 0.085 RESID 7 (D): HA 4.497 4.497 4.441 0.056 RESID 7 (D): CA 55.150 55.150 55.520 -0.370 RESID 7 (D): CB 41.264 41.264 41.163 0.101 RESID 8 (G): N 114.130 114.130 107.632 6.498 RESID 8 (G): CA 45.613 45.613 44.505 1.108 RESID 8 (G): H 8.386 8.386 8.100 0.286 RESID 9 (K): N 120.803 120.803 121.766 -0.963 RESID 9 (K): HA 4.344 4.344 4.402 -0.058 RESID 9 (K): H 8.021 8.021 8.181 -0.160 RESID 10 (Q): N 120.522 120.522 121.951 -1.429 RESID 10 (Q): HA 4.467 4.467 4.380 0.087 RESID 10 (Q): CA 55.281 55.281 55.066 0.215 RESID 10 (Q): CB 30.410 30.410 30.367 0.042 RESID 10 (Q): H 8.246 8.246 8.204 0.042 RESID 11 (Y): N 121.213 121.213 121.032 0.181 RESID 11 (Y): HA 4.299 4.299 4.796 -0.497 RESID 11 (Y): CA 56.949 56.949 57.389 -0.440 RESID 11 (Y): CB 43.274 43.274 39.920 3.354 RESID 11 (Y): H 8.873 8.873 8.455 0.418 RESID 12 (S): N 117.406 117.406 117.703 -0.297 RESID 12 (S): HA 4.715 4.715 4.708 0.007 RESID 12 (S): CA 57.374 57.374 57.583 -0.209 RESID 12 (S): CB 63.946 63.946 65.110 -1.164 RESID 12 (S): H 9.047 9.047 8.474 0.573 RESID 13 (T): N 112.091 112.091 117.182 -5.091 RESID 13 (T): HA 4.929 4.929 4.562 0.367 RESID 13 (T): CA 60.716 60.716 61.763 -1.047 RESID 13 (T): CB 71.808 71.808 70.792 1.016 RESID 13 (T): H 8.235 8.235 8.345 -0.110 RESID 14 (I): N 120.891 120.891 123.598 -2.707 RESID 14 (I): H 9.108 9.108 8.296 0.812 RESID 15 (E): N 127.598 127.598 126.675 0.923 RESID 15 (E): H 8.300 8.300 8.363 -0.062 RESID 16 (V): N 126.224 126.224 121.528 4.696 RESID 16 (V): HA 4.284 4.284 4.113 0.171 RESID 16 (V): CA 61.835 61.835 62.026 -0.191 RESID 16 (V): CB 34.896 34.896 32.512 2.384 RESID 16 (V): H 9.320 9.320 8.482 0.838 RESID 17 (N): N 123.394 123.394 125.665 -2.271 RESID 17 (N): HA 5.164 5.164 4.398 0.766 RESID 17 (N): CA 53.549 53.549 53.840 -0.291 RESID 17 (N): CB 37.215 37.215 37.471 -0.256 RESID 17 (N): H 9.310 9.310 9.259 0.051 RESID 18 (G): H 9.024 9.024 8.227 0.797 RESID 19 (Q): N 119.994 119.994 119.936 0.058 RESID 19 (Q): H 7.990 7.990 7.757 0.233 RESID 20 (T): N 117.472 117.472 120.914 -3.442 RESID 20 (T): HA 4.384 4.384 4.169 0.215 RESID 20 (T): CA 63.334 63.334 62.610 0.724 RESID 20 (T): CB 69.401 69.401 67.917 1.484 RESID 20 (T): H 8.401 8.401 8.309 0.092 RESID 21 (Y): N 126.847 126.847 125.454 1.393 RESID 21 (Y): HA 4.162 4.162 4.803 -0.641 RESID 21 (Y): CA 57.487 57.487 56.392 1.095 RESID 21 (Y): CB 43.330 43.330 39.635 3.695 RESID 21 (Y): H 9.367 9.367 7.657 1.710 RESID 22 (L): N 118.537 118.537 120.238 -1.701 RESID 22 (L): HA 4.192 4.192 5.002 -0.810 RESID 22 (L): CA 56.922 56.922 54.161 2.761 RESID 22 (L): CB 43.212 43.212 43.694 -0.481 RESID 22 (L): H 9.060 9.060 8.444 0.616 RESID 24 (P): HA 4.391 4.391 4.532 -0.141 RESID 24 (P): CA 63.334 63.334 62.757 0.577 RESID 24 (P): CB 32.140 32.140 32.469 -0.329 RESID 25 (D): N 121.554 121.554 120.575 0.979 RESID 25 (D): HA 4.592 4.592 4.810 -0.218 RESID 25 (D): CA 54.308 54.308 53.568 0.740 RESID 25 (D): CB 41.087 41.087 40.998 0.089 RESID 25 (D): H 8.324 8.324 8.550 -0.226 RESID 26 (N): HA 4.739 4.739 5.033 -0.294 RESID 26 (N): CA 52.656 52.656 52.951 -0.295 RESID 26 (N): CB 39.132 39.132 40.023 -0.891 RESID 27 (G): N 109.206 109.206 109.600 -0.394 RESID 27 (G): CA 45.414 45.414 44.759 0.655 RESID 27 (G): H 8.494 8.494 8.465 0.029 RESID 28 (S): N 116.238 116.238 118.354 -2.116 RESID 28 (S): HA 4.384 4.384 4.616 -0.232 RESID 28 (S): CA 60.226 60.226 58.512 1.714 RESID 28 (S): CB 63.818 63.818 63.826 -0.008 RESID 28 (S): H 8.372 8.372 8.200 0.172 RESID 29 (K): N 121.905 121.905 126.686 -4.781 RESID 29 (K): HA 4.331 4.331 4.440 -0.109 RESID 29 (K): CA 56.353 56.353 56.016 0.337 RESID 29 (K): CB 33.347 33.347 32.780 0.567 RESID 29 (K): H 8.027 8.027 8.470 -0.443 RESID 30 (K): N 122.663 122.663 123.858 -1.195 RESID 30 (K): HA 4.294 4.294 4.363 -0.069 RESID 30 (K): CA 56.214 56.214 55.779 0.435 RESID 30 (K): CB 33.171 33.171 31.725 1.446 RESID 30 (K): H 8.223 8.223 8.475 -0.252 RESID 31 (R): N 123.469 123.469 123.446 0.023 RESID 31 (R): HA 4.355 4.355 4.619 -0.264 RESID 31 (R): CA 56.295 56.295 55.590 0.705 RESID 31 (R): CB 31.854 31.854 30.686 1.168 RESID 31 (R): H 8.404 8.404 7.939 0.465 RESID 32 (V): N 122.456 122.456 123.367 -0.911 RESID 32 (V): HA 4.243 4.243 4.337 -0.094 RESID 32 (V): CA 62.316 62.316 62.073 0.243 RESID 32 (V): CB 32.863 32.863 33.275 -0.412 RESID 32 (V): H 8.214 8.214 8.430 -0.216 RESID 33 (A): N 127.685 127.685 128.481 -0.796 RESID 33 (A): HA 4.302 4.302 4.626 -0.324 RESID 33 (A): CA 52.617 52.617 52.090 0.527 RESID 33 (A): CB 19.308 19.308 20.171 -0.863 RESID 33 (A): H 8.374 8.374 8.168 0.206 RESID 34 (R): N 119.922 119.922 121.976 -2.054 RESID 34 (R): HA 4.323 4.323 4.841 -0.518 RESID 34 (R): CA 56.820 56.820 55.540 1.280 RESID 34 (R): CB 30.160 30.160 31.200 -1.040 RESID 34 (R): H 8.652 8.652 8.844 -0.192 RESID 35 (S): N 116.881 116.881 119.399 -2.518 RESID 35 (S): HA 4.543 4.543 4.565 -0.022 RESID 35 (S): CA 58.440 58.440 57.856 0.584 RESID 35 (S): CB 64.094 64.094 64.293 -0.199 RESID 35 (S): H 8.359 8.359 8.583 -0.224 RESID 36 (L): N 124.595 124.595 125.804 -1.209 RESID 36 (L): HA 4.373 4.373 4.552 -0.179 RESID 36 (L): CA 55.594 55.594 55.676 -0.082 RESID 36 (L): CB 42.278 42.278 43.355 -1.077 RESID 36 (L): H 8.546 8.546 8.169 0.377 RESID 37 (D): N 119.422 119.422 123.533 -4.111 RESID 37 (D): HA 4.592 4.592 4.903 -0.311 RESID 37 (D): CA 54.308 54.308 54.453 -0.145 RESID 37 (D): CB 41.182 41.182 42.133 -0.951 RESID 37 (D): H 8.186 8.186 8.488 -0.302 RESID 38 (S): N 116.413 116.413 117.179 -0.766 RESID 38 (S): HA 4.450 4.450 4.678 -0.228 RESID 38 (S): CA 58.499 58.499 58.580 -0.081 RESID 38 (S): CB 63.818 63.818 63.785 0.033 RESID 38 (S): H 8.177 8.177 8.201 -0.024 RESID 39 (K): N 123.095 123.095 124.175 -1.080 RESID 39 (K): HA 4.337 4.337 5.016 -0.679 RESID 39 (K): CA 56.679 56.679 55.253 1.426 RESID 39 (K): CB 32.232 32.232 34.045 -1.813 RESID 39 (K): H 8.379 8.379 8.408 -0.029 RESID 40 (V): N 122.475 122.475 121.433 1.042 RESID 40 (V): HA 4.388 4.388 4.474 -0.086 RESID 40 (V): CA 60.161 60.161 60.620 -0.459 RESID 40 (V): CB 32.615 32.615 31.471 1.145 RESID 40 (V): H 8.069 8.069 8.475 -0.406 RESID 41 (P): HA 4.421 4.421 4.737 -0.316 RESID 41 (P): CA 62.758 62.758 63.100 -0.342 RESID 41 (P): CB 32.307 32.307 32.772 -0.465 RESID 42 (Q): N 121.230 121.230 117.198 4.032 RESID 42 (Q): HA 4.279 4.279 4.466 -0.187 RESID 42 (Q): CA 56.028 56.028 55.512 0.516 RESID 42 (Q): CB 29.719 29.719 29.589 0.130 RESID 42 (Q): H 8.482 8.482 8.201 0.281 RESID 43 (Q): N 121.831 121.831 121.488 0.343 RESID 43 (Q): HA 4.389 4.389 4.905 -0.516 RESID 43 (Q): CA 55.924 55.924 55.911 0.013 RESID 43 (Q): CB 29.529 29.529 30.840 -1.311 RESID 43 (Q): H 8.506 8.506 8.984 -0.478 RESID 44 (T): N 116.251 116.251 119.602 -3.351 RESID 44 (T): HA 4.302 4.302 4.769 -0.467 RESID 44 (T): CA 61.922 61.922 61.773 0.149 RESID 44 (T): CB 69.811 69.811 70.035 -0.224 RESID 44 (T): H 8.231 8.231 8.378 -0.147 RESID 45 (L): N 125.046 125.046 121.676 3.370 RESID 45 (L): HA 4.498 4.498 5.253 -0.755 RESID 45 (L): CA 55.107 55.107 54.214 0.893 RESID 45 (L): CB 42.812 42.812 44.559 -1.747 RESID 45 (L): H 8.257 8.257 8.370 -0.113 RESID 46 (R): N 120.522 120.522 121.164 -0.642 RESID 46 (R): HA 4.233 4.233 5.096 -0.863 RESID 46 (R): CA 56.464 56.464 55.103 1.361 RESID 46 (R): CB 29.971 29.971 33.261 -3.290 RESID 46 (R): H 8.007 8.007 9.167 -1.160 RESID 47 (R): N 121.010 121.010 118.781 2.229 RESID 47 (R): H 8.324 8.324 9.004 -0.680 RESID 48 (G): CA 45.340 45.340 44.944 0.396 RESID 49 (D): N 120.513 120.513 122.071 -1.558 RESID 49 (D): HA 4.619 4.619 5.204 -0.585 RESID 49 (D): CA 54.330 54.330 53.583 0.747 RESID 49 (D): CB 41.163 41.163 44.022 -2.859 RESID 49 (D): H 8.225 8.225 8.747 -0.522 RESID 50 (V): N 119.718 119.718 123.632 -3.914 RESID 50 (V): HA 4.072 4.072 4.260 -0.188 RESID 50 (V): CA 62.402 62.402 62.549 -0.147 RESID 50 (V): CB 32.794 32.794 32.886 -0.092 RESID 50 (V): H 8.024 8.024 8.460 -0.436 RESID 51 (L): N 125.249 125.249 125.719 -0.470 RESID 51 (L): HA 4.346 4.346 4.766 -0.420 RESID 51 (L): CA 55.370 55.370 55.582 -0.212 RESID 51 (L): CB 42.379 42.379 44.109 -1.730 RESID 51 (L): H 8.305 8.305 8.404 -0.099 RESID 52 (M): HA 4.458 4.458 4.868 -0.410 RESID 52 (M): CA 55.417 55.417 54.569 0.848 RESID 52 (M): CB 32.264 32.264 35.650 -3.385 RESID 53 (Q): N 121.447 121.447 120.585 0.862 RESID 53 (Q): HA 4.307 4.307 5.232 -0.925 RESID 53 (Q): CA 56.214 56.214 54.758 1.456 RESID 53 (Q): CB 29.697 29.697 32.088 -2.391 RESID 53 (Q): H 8.373 8.373 9.073 -0.700 RESID 54 (G): N 110.484 110.484 107.659 2.825 RESID 54 (G): CA 45.250 45.250 45.094 0.156 RESID 54 (G): H 8.456 8.456 9.023 -0.567 RESID 55 (A): N 123.673 123.673 123.392 0.281 RESID 55 (A): HA 4.307 4.307 5.387 -1.080 RESID 55 (A): C 177.397 177.397 177.155 0.242 RESID 55 (A): CA 52.617 52.617 52.414 0.203 RESID 55 (A): CB 19.308 19.308 20.345 -1.037 RESID 55 (A): H 8.113 8.113 10.529 -2.416 RESID 56 (A): N 123.295 123.295 125.875 -2.580 RESID 56 (A): HA 4.303 4.303 5.048 -0.745 RESID 56 (A): C 177.446 177.446 176.488 0.958 RESID 56 (A): CA 52.433 52.433 52.215 0.218 RESID 56 (A): CB 19.308 19.308 20.133 -0.825 RESID 56 (A): H 8.297 8.297 9.132 -0.835 RESID 57 (S): N 116.534 116.534 118.685 -2.151 RESID 57 (S): HA 4.737 4.737 5.300 -0.563 RESID 57 (S): CA 56.332 56.332 56.824 -0.492 RESID 57 (S): CB 63.567 63.567 64.741 -1.174 RESID 57 (S): H 8.258 8.258 8.719 -0.461 RESID 58 (P): HA 4.402 4.402 4.838 -0.436 RESID 58 (P): C 176.874 176.874 175.309 1.565 RESID 58 (P): CA 63.357 63.357 63.075 0.282 RESID 58 (P): CB 32.035 32.035 32.509 -0.474 RESID 59 (E): N 120.545 120.545 117.883 2.662 RESID 59 (E): HA 4.236 4.236 4.462 -0.226 RESID 59 (E): C 176.383 176.383 174.112 2.271 RESID 59 (E): CA 56.575 56.575 56.226 0.349 RESID 59 (E): CB 30.103 30.103 30.866 -0.763 RESID 59 (E): H 8.556 8.556 8.341 0.215 RESID 60 (L): N 122.946 122.946 122.143 0.803 RESID 60 (L): HA 4.444 4.444 4.709 -0.265 RESID 60 (L): C 177.201 177.201 174.490 2.711 RESID 60 (L): CA 55.120 55.120 54.691 0.429 RESID 60 (L): CB 42.288 42.288 44.315 -2.027 RESID 60 (L): H 8.205 8.205 8.335 -0.130 RESID 61 (T): N 115.168 115.168 119.587 -4.419 RESID 61 (T): HA 4.380 4.380 4.695 -0.315 RESID 61 (T): C 174.201 174.201 172.746 1.455 RESID 61 (T): CA 61.792 61.792 62.093 -0.301 RESID 61 (T): CB 69.770 69.770 69.310 0.460 RESID 61 (T): H 8.149 8.149 8.404 -0.255 RESID 62 (V): N 121.650 121.650 126.582 -4.932 RESID 62 (V): HA 4.319 4.319 4.330 -0.011 RESID 62 (V): C 175.921 175.921 173.287 2.634 RESID 62 (V): CA 61.709 61.709 61.382 0.327 RESID 62 (V): CB 33.355 33.355 34.181 -0.826 RESID 62 (V): H 8.091 8.091 8.412 -0.321 RESID 63 (S): N 120.076 120.076 120.564 -0.488 RESID 63 (S): HA 4.542 4.542 4.751 -0.209 RESID 63 (S): C 174.254 174.254 172.981 1.273 RESID 63 (S): CA 58.375 58.375 57.641 0.734 RESID 63 (S): CB 64.196 64.196 64.346 -0.150 RESID 63 (S): H 8.524 8.524 8.356 0.168 RESID 64 (G): N 109.912 109.912 112.063 -2.151 RESID 64 (G): CA 45.384 45.384 45.626 -0.242 RESID 64 (G): H 8.255 8.255 8.651 -0.396 RESID 65 (T): N 114.200 114.200 115.333 -1.133 RESID 65 (T): HA 4.929 4.929 5.192 -0.263 RESID 65 (T): CA 60.826 60.826 61.403 -0.577 RESID 65 (T): CB 71.805 71.805 72.338 -0.533 RESID 65 (T): H 8.468 8.468 8.212 0.256 RESID 66 (L): N 122.673 122.673 122.645 0.028 RESID 66 (L): HA 4.921 4.921 4.795 0.126 RESID 66 (L): C 174.364 174.364 174.571 -0.207 RESID 66 (L): CA 53.410 53.410 54.693 -1.283 RESID 66 (L): CB 44.450 44.450 45.642 -1.192 RESID 66 (L): H 9.054 9.054 8.461 0.593 RESID 67 (L): N 124.219 124.219 126.603 -2.384 RESID 67 (L): HA 5.208 5.208 4.854 0.354 RESID 67 (L): C 177.107 177.107 175.959 1.148 RESID 67 (L): CA 53.773 53.773 54.233 -0.460 RESID 67 (L): CB 42.206 42.206 41.319 0.887 RESID 67 (L): H 8.927 8.927 9.232 -0.305 RESID 68 (V): N 121.113 121.113 125.585 -4.472 RESID 68 (V): HA 4.856 4.856 4.188 0.668 RESID 68 (V): C 174.079 174.079 174.359 -0.280 RESID 68 (V): CA 59.858 59.858 60.499 -0.641 RESID 68 (V): CB 35.015 35.015 34.830 0.185 RESID 68 (V): H 9.345 9.345 8.791 0.554 RESID 69 (E): N 127.682 127.682 130.593 -2.911 RESID 69 (E): HA 4.899 4.899 4.697 0.202 RESID 69 (E): C 173.485 173.485 174.914 -1.429 RESID 69 (E): CA 55.347 55.347 56.321 -0.974 RESID 69 (E): CB 28.971 28.971 28.893 0.078 RESID 69 (E): H 8.110 8.110 8.707 -0.597 RESID 70 (A): N 130.042 130.042 128.137 1.905 RESID 70 (A): HA 4.564 4.564 4.603 -0.039 RESID 70 (A): C 174.853 174.853 175.460 -0.607 RESID 70 (A): CA 51.704 51.704 51.335 0.369 RESID 70 (A): CB 21.431 21.431 21.063 0.368 RESID 70 (A): H 7.991 7.991 7.644 0.347 RESID 71 (D): N 117.021 117.021 119.547 -2.526 RESID 71 (D): HA 4.580 4.580 4.606 -0.026 RESID 71 (D): C 175.160 175.160 176.778 -1.618 RESID 71 (D): CA 53.043 53.043 53.592 -0.549 RESID 71 (D): CB 40.922 40.922 42.710 -1.788 RESID 71 (D): H 8.025 8.025 8.394 -0.369 RESID 72 (D): N 119.867 119.867 120.374 -0.507 RESID 72 (D): HA 4.123 4.123 3.798 0.325 RESID 72 (D): C 177.598 177.598 177.437 0.161 RESID 72 (D): CA 58.457 58.457 57.294 1.163 RESID 72 (D): CB 39.989 39.989 40.600 -0.611 RESID 72 (D): H 8.644 8.644 8.769 -0.125 RESID 73 (A): N 120.735 120.735 120.783 -0.048 RESID 73 (A): HA 3.952 3.952 4.053 -0.101 RESID 73 (A): C 181.711 181.711 179.529 2.182 RESID 73 (A): CA 55.357 55.357 54.730 0.627 RESID 73 (A): CB 17.821 17.821 18.255 -0.434 RESID 73 (A): H 8.212 8.212 8.423 -0.211 RESID 74 (S): N 116.971 116.971 113.452 3.519 RESID 74 (S): HA 4.207 4.207 4.288 -0.081 RESID 74 (S): C 176.918 176.918 176.184 0.734 RESID 74 (S): CA 61.632 61.632 60.702 0.930 RESID 74 (S): CB 62.233 62.233 63.400 -1.167 RESID 74 (S): H 8.376 8.376 7.375 1.001 RESID 75 (A): N 124.844 124.844 125.318 -0.474 RESID 75 (A): HA 3.822 3.822 3.744 0.078 RESID 75 (A): C 179.160 179.160 178.859 0.301 RESID 75 (A): CA 55.301 55.301 55.246 0.055 RESID 75 (A): CB 18.512 18.512 17.467 1.045 RESID 75 (A): H 9.121 9.121 7.967 1.154 RESID 76 (K): N 117.821 117.821 117.429 0.392 RESID 76 (K): HA 3.805 3.805 4.016 -0.211 RESID 76 (K): C 179.175 179.175 178.495 0.680 RESID 76 (K): CA 60.138 60.138 59.190 0.949 RESID 76 (K): CB 32.362 32.362 31.910 0.452 RESID 76 (K): H 8.306 8.306 7.758 0.548 RESID 77 (A): N 122.703 122.703 121.871 0.832 RESID 77 (A): HA 4.190 4.190 4.161 0.029 RESID 77 (A): C 180.868 180.868 179.726 1.142 RESID 77 (A): CA 55.152 55.152 54.531 0.621 RESID 77 (A): CB 17.832 17.832 18.155 -0.323 RESID 77 (A): H 7.584 7.584 7.543 0.041 RESID 78 (L): N 120.574 120.574 118.714 1.860 RESID 78 (L): HA 4.036 4.036 4.104 -0.068 RESID 78 (L): C 178.870 178.870 179.121 -0.251 RESID 78 (L): CA 57.888 57.888 57.114 0.774 RESID 78 (L): CB 42.479 42.479 41.967 0.512 RESID 78 (L): H 8.338 8.338 7.848 0.490 RESID 79 (A): N 121.156 121.156 121.180 -0.024 RESID 79 (A): HA 3.895 3.895 4.123 -0.228 RESID 79 (A): C 179.393 179.393 178.983 0.410 RESID 79 (A): CA 55.760 55.760 55.229 0.531 RESID 79 (A): CB 17.256 17.256 18.394 -1.138 RESID 79 (A): H 8.491 8.491 8.361 0.130 RESID 80 (T): N 114.097 114.097 112.185 1.912 RESID 80 (T): HA 4.048 4.048 4.275 -0.227 RESID 80 (T): C 177.034 177.034 176.336 0.698 RESID 80 (T): CA 66.139 66.139 65.387 0.752 RESID 80 (T): CB 69.243 69.243 68.928 0.315 RESID 80 (T): H 8.111 8.111 7.666 0.445 RESID 81 (R): N 121.321 121.321 120.110 1.211 RESID 81 (R): HA 3.943 3.943 4.111 -0.168 RESID 81 (R): C 177.546 177.546 178.157 -0.611 RESID 81 (R): CA 59.040 59.040 58.490 0.550 RESID 81 (R): CB 30.723 30.723 30.284 0.439 RESID 81 (R): H 7.893 7.893 7.564 0.329 RESID 82 (H): N 113.320 113.320 114.431 -1.111 RESID 82 (H): HA 4.709 4.709 4.522 0.187 RESID 82 (H): C 174.918 174.918 175.958 -1.040 RESID 82 (H): CA 56.162 56.162 57.577 -1.415 RESID 82 (H): CB 31.508 31.508 30.389 1.119 RESID 82 (H): H 7.684 7.684 7.899 -0.215 RESID 83 (G): N 109.763 109.763 105.796 3.967 RESID 83 (G): C 174.866 174.866 174.254 0.612 RESID 83 (G): CA 47.277 47.277 45.020 2.257 RESID 83 (G): H 7.707 7.707 7.617 0.090 RESID 84 (L): N 119.225 119.225 119.061 0.164 RESID 84 (L): HA 4.834 4.834 4.592 0.242 RESID 84 (L): C 174.880 174.880 176.446 -1.566 RESID 84 (L): CA 52.869 52.869 54.007 -1.138 RESID 84 (L): CB 45.083 45.083 42.853 2.230 RESID 84 (L): H 8.672 8.672 7.347 1.325 RESID 85 (N): N 117.042 117.042 117.631 -0.589 RESID 85 (N): HA 5.168 5.168 4.887 0.281 RESID 85 (N): C 175.212 175.212 174.169 1.043 RESID 85 (N): CA 51.858 51.858 52.138 -0.280 RESID 85 (N): CB 40.882 40.882 40.822 0.060 RESID 85 (N): H 8.955 8.955 8.370 0.585 RESID 86 (F): N 126.957 126.957 127.400 -0.443 RESID 86 (F): HA 4.441 4.441 4.480 -0.039 RESID 86 (F): C 173.744 173.744 174.756 -1.012 RESID 86 (F): CA 58.606 58.606 57.702 0.904 RESID 86 (F): CB 39.064 39.064 38.745 0.319 RESID 86 (F): H 9.221 9.221 9.022 0.199 RESID 87 (K): N 129.305 129.305 128.277 1.028 RESID 87 (K): HA 4.351 4.351 4.129 0.222 RESID 87 (K): C 175.203 175.203 176.156 -0.953 RESID 87 (K): CA 56.697 56.697 56.935 -0.238 RESID 87 (K): CB 33.574 33.574 33.436 0.138 RESID 87 (K): H 8.397 8.397 8.580 -0.183 RESID 88 (Q): N 110.785 110.785 114.735 -3.950 RESID 88 (Q): HA 4.391 4.391 4.329 0.062 RESID 88 (Q): C 185.308 185.308 173.586 11.722 RESID 88 (Q): CA 54.753 54.753 54.836 -0.083 RESID 88 (Q): H 6.855 6.855 7.544 -0.689 RESID 89 (S): N 113.927 113.927 114.505 -0.578 RESID 89 (S): HA 5.298 5.298 5.332 -0.034 RESID 89 (S): C 173.757 173.757 174.052 -0.295 RESID 89 (S): CA 56.776 56.776 57.138 -0.362 RESID 89 (S): CB 67.417 67.417 66.398 1.018 RESID 89 (S): H 8.718 8.718 8.489 0.229 RESID 90 (S): N 114.246 114.246 118.777 -4.531 RESID 90 (S): HA 4.597 4.597 4.606 -0.009 RESID 90 (S): CA 58.356 58.356 58.337 0.019 RESID 90 (S): CB 63.952 63.952 63.574 0.378 RESID 90 (S): H 8.479 8.479 8.294 0.185 RESID 91 (G): N 116.101 116.101 108.511 7.590 RESID 91 (G): C 174.853 174.853 174.118 0.735 RESID 91 (G): CA 47.155 47.155 45.805 1.350 RESID 91 (G): H 8.490 8.490 8.292 0.198 RESID 92 (G): N 107.199 107.199 106.497 0.702 RESID 92 (G): CA 44.666 44.666 45.350 -0.684 RESID 92 (G): H 8.914 8.914 8.102 0.812 RESID 93 (I): N 118.958 118.958 119.472 -0.514 RESID 93 (I): HA 4.738 4.738 4.974 -0.236 RESID 93 (I): C 175.050 175.050 173.883 1.167 RESID 93 (I): CA 58.535 58.535 57.979 0.556 RESID 93 (I): CB 38.109 38.109 39.456 -1.347 RESID 93 (I): H 7.540 7.540 7.774 -0.234 RESID 94 (A): N 131.032 131.032 129.447 1.585 RESID 94 (A): HA 4.728 4.728 5.238 -0.510 RESID 94 (A): C 174.512 174.512 177.010 -2.498 RESID 94 (A): CA 50.438 50.438 50.020 0.418 RESID 94 (A): CB 21.812 21.812 20.333 1.479 RESID 94 (A): H 9.561 9.561 9.134 0.427 RESID 95 (L): N 123.066 123.066 124.164 -1.098 RESID 95 (L): HA 4.963 4.963 4.838 0.125 RESID 95 (L): C 174.922 174.922 175.794 -0.872 RESID 95 (L): CA 54.515 54.515 54.603 -0.088 RESID 95 (L): CB 43.205 43.205 41.002 2.203 RESID 95 (L): H 8.641 8.641 8.434 0.207 RESID 96 (L): N 124.843 124.843 123.957 0.886 RESID 96 (L): HA 5.171 5.171 5.210 -0.039 RESID 96 (L): C 175.059 175.059 176.987 -1.928 RESID 96 (L): CA 52.639 52.639 52.893 -0.254 RESID 96 (L): CB 44.269 44.269 43.987 0.282 RESID 96 (L): H 9.235 9.235 8.672 0.563 RESID 97 (E): N 121.306 121.306 120.258 1.048 RESID 97 (E): HA 4.859 4.859 4.637 0.222 RESID 97 (E): C 175.343 175.343 175.489 -0.146 RESID 97 (E): CA 55.091 55.091 54.888 0.203 RESID 97 (E): CB 33.415 33.415 30.827 2.588 RESID 97 (E): H 9.113 9.113 8.507 0.606 RESID 98 (A): N 126.658 126.658 127.698 -1.040 RESID 98 (A): HA 4.774 4.774 4.282 0.492 RESID 98 (A): C 176.880 176.880 176.644 0.236 RESID 98 (A): CA 50.595 50.595 51.539 -0.944 RESID 98 (A): CB 21.383 21.383 19.690 1.693 RESID 98 (A): H 8.731 8.731 8.489 0.242 RESID 99 (K): N 121.674 121.674 123.949 -2.275 RESID 99 (K): H 8.636 8.636 8.330 0.306 RESID 100 (P): HA 4.462 4.462 4.242 0.220 RESID 100 (P): CA 63.488 63.488 63.840 -0.352 RESID 100 (P): CB 32.186 32.186 30.414 1.772 RESID 101 (G): N 110.695 110.695 113.944 -3.249 RESID 101 (G): C 174.676 174.676 174.337 0.339 RESID 101 (G): CA 45.183 45.183 44.913 0.270 RESID 101 (G): H 8.709 8.709 8.294 0.415 RESID 102 (T): N 116.771 116.771 118.914 -2.143 RESID 102 (T): HA 4.134 4.134 4.409 -0.275 RESID 102 (T): CA 62.998 62.998 62.901 0.097 RESID 102 (T): CB 69.736 69.736 69.502 0.234 RESID 102 (T): H 7.652 7.652 7.628 0.024 RESID 103 (D): N 125.950 125.950 129.140 -3.190 RESID 103 (D): HA 4.704 4.704 4.708 -0.004 RESID 103 (D): C 175.907 175.907 177.494 -1.587 RESID 103 (D): CA 52.747 52.747 54.125 -1.378 RESID 103 (D): CB 39.987 39.987 39.127 0.860 RESID 103 (D): H 8.849 8.849 8.814 0.035 RESID 104 (L): N 127.195 127.195 120.086 7.109 RESID 104 (L): HA 3.871 3.871 3.850 0.021 RESID 104 (L): C 178.528 178.528 178.074 0.454 RESID 104 (L): CA 57.428 57.428 58.249 -0.821 RESID 104 (L): CB 42.182 42.182 41.331 0.851 RESID 104 (L): H 8.464 8.464 7.814 0.650 RESID 105 (N): N 116.748 116.748 116.974 -0.226 RESID 105 (N): HA 4.337 4.337 4.295 0.042 RESID 105 (N): C 177.999 177.999 176.979 1.020 RESID 105 (N): CA 56.542 56.542 56.508 0.034 RESID 105 (N): CB 38.225 38.225 37.959 0.266 RESID 105 (N): H 8.225 8.225 8.475 -0.250 RESID 106 (A): N 123.704 123.704 121.426 2.278 RESID 106 (A): HA 4.086 4.086 4.133 -0.047 RESID 106 (A): C 181.021 181.021 179.001 2.020 RESID 106 (A): CA 54.884 54.884 54.445 0.439 RESID 106 (A): CB 17.983 17.983 18.456 -0.473 RESID 106 (A): H 7.810 7.810 7.435 0.375 RESID 107 (I): N 118.676 118.676 119.044 -0.368 RESID 107 (I): HA 3.654 3.654 3.556 0.098 RESID 107 (I): C 177.324 177.324 178.197 -0.873 RESID 107 (I): CA 63.835 63.835 64.061 -0.226 RESID 107 (I): CB 37.607 37.607 37.356 0.251 RESID 107 (I): H 7.582 7.582 7.073 0.509 RESID 108 (A): N 122.550 122.550 121.955 0.595 RESID 108 (A): HA 3.801 3.801 3.924 -0.123 RESID 108 (A): CA 56.078 56.078 55.129 0.949 RESID 108 (A): CB 17.937 17.937 17.907 0.030 RESID 108 (A): H 8.551 8.551 7.747 0.804 RESID 109 (T): N 113.975 113.975 112.870 1.105 RESID 109 (T): HA 3.806 3.806 4.011 -0.205 RESID 109 (T): C 176.632 176.632 176.431 0.201 RESID 109 (T): CA 67.362 67.362 66.081 1.281 RESID 109 (T): CB 68.554 68.554 68.597 -0.043 RESID 109 (T): H 8.197 8.197 7.401 0.796 RESID 110 (K): N 123.603 123.603 120.737 2.866 RESID 110 (K): HA 4.077 4.077 4.210 -0.133 RESID 110 (K): C 179.640 179.640 177.738 1.902 RESID 110 (K): CA 59.365 59.365 58.493 0.872 RESID 110 (K): CB 32.071 32.071 32.580 -0.509 RESID 110 (K): H 7.656 7.656 7.698 -0.042 RESID 111 (L): N 120.492 120.492 119.228 1.264 RESID 111 (L): HA 3.857 3.857 4.259 -0.402 RESID 111 (L): C 179.289 179.289 178.783 0.506 RESID 111 (L): CA 58.115 58.115 57.739 0.376 RESID 111 (L): CB 41.115 41.115 41.977 -0.862 RESID 111 (L): H 8.441 8.441 7.407 1.034 RESID 112 (K): N 120.305 120.305 118.485 1.820 RESID 112 (K): HA 4.441 4.441 4.208 0.233 RESID 112 (K): C 181.574 181.574 178.721 2.853 RESID 112 (K): CA 59.611 59.611 58.921 0.690 RESID 112 (K): CB 32.293 32.293 31.990 0.303 RESID 112 (K): H 8.452 8.452 8.208 0.244 RESID 113 (S): N 116.992 116.992 113.995 2.997 RESID 113 (S): HA 4.389 4.389 4.256 0.133 RESID 113 (S): C 175.200 175.200 175.884 -0.684 RESID 113 (S): CA 61.260 61.260 60.583 0.677 RESID 113 (S): CB 62.863 62.863 63.008 -0.145 RESID 113 (S): H 7.995 7.995 7.817 0.178 RESID 114 (E): N 120.677 120.677 118.824 1.853 RESID 114 (E): HA 4.431 4.431 4.373 0.058 RESID 114 (E): C 176.506 176.506 176.923 -0.417 RESID 114 (E): CA 56.312 56.312 56.518 -0.206 RESID 114 (E): CB 29.397 29.397 30.922 -1.524 RESID 114 (E): H 7.577 7.577 7.897 -0.320 RESID 115 (G): N 107.383 107.383 107.882 -0.499 RESID 115 (G): C 174.019 174.019 173.553 0.466 RESID 115 (G): CA 45.498 45.498 44.724 0.774 RESID 115 (G): H 7.947 7.947 7.707 0.240 RESID 116 (V): N 121.389 121.389 120.637 0.752 RESID 116 (V): HA 4.132 4.132 4.093 0.039 RESID 116 (V): C 175.092 175.092 174.867 0.225 RESID 116 (V): CA 61.077 61.077 61.266 -0.189 RESID 116 (V): CB 33.043 33.043 32.056 0.987 RESID 116 (V): H 7.704 7.704 7.440 0.264 RESID 117 (N): N 125.670 125.670 127.693 -2.023 RESID 117 (N): HA 4.794 4.794 4.672 0.122 RESID 117 (N): C 173.847 173.847 174.020 -0.173 RESID 117 (N): CA 53.204 53.204 53.510 -0.306 RESID 117 (N): CB 38.001 38.001 38.610 -0.609 RESID 117 (N): H 9.161 9.161 8.618 0.543 RESID 118 (V): N 121.648 121.648 118.826 2.822 RESID 118 (V): HA 5.273 5.273 4.984 0.289 RESID 118 (V): C 173.553 173.553 173.844 -0.291 RESID 118 (V): CA 58.505 58.505 59.329 -0.824 RESID 118 (V): CB 35.089 35.089 35.725 -0.636 RESID 118 (V): H 7.811 7.811 7.772 0.039 RESID 119 (Q): N 124.298 124.298 120.156 4.142 RESID 119 (Q): HA 4.653 4.653 4.726 -0.073 RESID 119 (Q): C 174.263 174.263 173.847 0.416 RESID 119 (Q): CA 54.243 54.243 54.124 0.119 RESID 119 (Q): CB 32.526 32.526 32.699 -0.173 RESID 119 (Q): H 8.746 8.746 8.262 0.484 RESID 120 (I): N 122.997 122.997 126.549 -3.552 RESID 120 (I): HA 4.448 4.448 4.250 0.198 RESID 120 (I): C 175.616 175.616 176.000 -0.384 RESID 120 (I): CA 60.957 60.957 59.957 1.000 RESID 120 (I): CB 39.930 39.930 36.284 3.646 RESID 120 (I): H 8.670 8.670 8.648 0.022 RESID 121 (E): N 128.460 128.460 128.009 0.451 RESID 121 (E): HA 4.495 4.495 4.562 -0.067 RESID 121 (E): C 175.490 175.490 174.143 1.347 RESID 121 (E): CA 55.649 55.649 54.727 0.922 RESID 121 (E): CB 31.190 31.190 33.245 -2.055 RESID 121 (E): H 8.641 8.641 8.503 0.138 RESID 122 (L): N 126.756 126.756 119.214 7.542 RESID 122 (L): HA 4.579 4.579 4.674 -0.095 RESID 122 (L): C 177.291 177.291 176.434 0.857 RESID 122 (L): CA 54.512 54.512 53.572 0.940 RESID 122 (L): CB 42.422 42.422 44.849 -2.427 RESID 122 (L): H 8.642 8.642 8.476 0.166 RESID 123 (S): N 117.273 117.273 117.126 0.147 RESID 123 (S): HA 4.430 4.430 4.569 -0.139 RESID 123 (S): C 175.066 175.066 174.385 0.681 RESID 123 (S): CA 58.499 58.499 57.713 0.786 RESID 123 (S): CB 63.946 63.946 62.494 1.452 RESID 123 (S): H 8.496 8.496 8.788 -0.292 RESID 124 (G): N 111.280 111.280 109.447 1.833 RESID 124 (G): C 174.099 174.099 172.910 1.189 RESID 124 (G): CA 45.379 45.379 46.274 -0.895 RESID 124 (G): H 8.566 8.566 8.537 0.029 RESID 125 (A): N 123.586 123.586 124.936 -1.350 RESID 125 (A): HA 4.307 4.307 4.595 -0.288 RESID 125 (A): C 177.915 177.915 176.704 1.211 RESID 125 (A): CA 52.617 52.617 51.568 1.049 RESID 125 (A): CB 19.308 19.308 17.325 1.983 RESID 125 (A): H 8.158 8.158 8.197 -0.039 RESID 126 (E): N 120.076 120.076 120.957 -0.881 RESID 126 (E): HA 4.351 4.351 4.471 -0.120 RESID 126 (E): C 176.544 176.544 175.538 1.006 RESID 126 (E): CA 56.883 56.883 55.291 1.593 RESID 126 (E): CB 30.610 30.610 30.404 0.207 RESID 126 (E): H 8.524 8.524 7.623 0.901 RESID 127 (Q): N 121.453 121.453 119.702 1.751 RESID 127 (Q): HA 4.307 4.307 4.501 -0.194 RESID 127 (Q): C 175.691 175.691 175.116 0.575 RESID 127 (Q): CA 55.580 55.580 55.739 -0.159 RESID 127 (Q): CB 29.703 29.703 28.157 1.546 RESID 127 (Q): H 8.356 8.356 8.597 -0.241 RESID 128 (Q): N 122.570 122.570 120.933 1.637 RESID 128 (Q): HA 4.585 4.585 4.594 -0.009 RESID 128 (Q): CA 53.744 53.744 53.402 0.342 RESID 128 (Q): CB 28.864 28.864 29.003 -0.139 RESID 128 (Q): H 8.348 8.348 8.162 0.186 RESID 129 (P): HA 4.401 4.401 4.600 -0.199 RESID 129 (P): C 175.988 175.988 177.837 -1.849 RESID 129 (P): CA 63.449 63.449 62.394 1.055 RESID 129 (P): CB 31.957 31.957 32.380 -0.423 N HA C CA CB H RESID 3 (S): -0.150 -0.203 -1.239 0.749 -0.547 -0.264 RESID 4 (V): -3.957 0.440 0.247 -1.492 1.254 -0.334 RESID 5 (T): 4.755 0.477 -0.309 -1.204 2.084 0.286 RESID 6 (M): 3.652 ----- ----- 2.466 1.851 0.085 RESID 7 (D): ----- 0.056 ----- -0.370 0.101 ----- RESID 8 (G): 6.498 ----- ----- 1.108 ----- 0.286 RESID 9 (K): -0.963 -0.058 ----- ----- ----- -0.160 RESID 10 (Q): -1.429 0.087 ----- 0.215 0.042 0.042 RESID 11 (Y): 0.181 -0.497 ----- -0.440 3.354 0.418 RESID 12 (S): -0.297 0.007 ----- -0.209 -1.164 0.573 RESID 13 (T): -5.091 0.367 ----- -1.047 1.016 -0.110 RESID 14 (I): -2.707 ----- ----- ----- ----- 0.812 RESID 15 (E): 0.923 ----- ----- ----- ----- -0.062 RESID 16 (V): 4.696 0.171 ----- -0.191 2.384 0.838 RESID 17 (N): -2.271 0.766 ----- -0.291 -0.256 0.051 RESID 18 (G): ----- ----- ----- ----- ----- 0.797 RESID 19 (Q): 0.058 ----- ----- ----- ----- 0.233 RESID 20 (T): -3.442 0.215 ----- 0.724 1.484 0.092 RESID 21 (Y): 1.393 -0.641 ----- 1.095 3.695 1.710 RESID 22 (L): -1.701 -0.810 ----- 2.761 -0.481 0.616 RESID 24 (P): ----- -0.141 ----- 0.577 -0.329 ----- RESID 25 (D): 0.979 -0.218 ----- 0.740 0.089 -0.226 RESID 26 (N): ----- -0.294 ----- -0.295 -0.891 ----- RESID 27 (G): -0.394 ----- ----- 0.655 ----- 0.029 RESID 28 (S): -2.116 -0.232 ----- 1.714 -0.008 0.172 RESID 29 (K): -4.781 -0.109 ----- 0.337 0.567 -0.443 RESID 30 (K): -1.195 -0.069 ----- 0.435 1.446 -0.252 RESID 31 (R): 0.023 -0.264 ----- 0.705 1.168 0.465 RESID 32 (V): -0.911 -0.094 ----- 0.243 -0.412 -0.216 RESID 33 (A): -0.796 -0.324 ----- 0.527 -0.863 0.206 RESID 34 (R): -2.054 -0.518 ----- 1.280 -1.040 -0.192 RESID 35 (S): -2.518 -0.022 ----- 0.584 -0.199 -0.224 RESID 36 (L): -1.209 -0.179 ----- -0.082 -1.077 0.377 RESID 37 (D): -4.111 -0.311 ----- -0.145 -0.951 -0.302 RESID 38 (S): -0.766 -0.228 ----- -0.081 0.033 -0.024 RESID 39 (K): -1.080 -0.679 ----- 1.426 -1.813 -0.029 RESID 40 (V): 1.042 -0.086 ----- -0.459 1.145 -0.406 RESID 41 (P): ----- -0.316 ----- -0.342 -0.465 ----- RESID 42 (Q): 4.032 -0.187 ----- 0.516 0.130 0.281 RESID 43 (Q): 0.343 -0.516 ----- 0.013 -1.311 -0.478 RESID 44 (T): -3.351 -0.467 ----- 0.149 -0.224 -0.147 RESID 45 (L): 3.370 -0.755 ----- 0.893 -1.747 -0.113 RESID 46 (R): -0.642 -0.863 ----- 1.361 -3.290 -1.160 RESID 47 (R): 2.229 ----- ----- ----- ----- -0.680 RESID 48 (G): ----- ----- ----- 0.396 ----- ----- RESID 49 (D): -1.558 -0.585 ----- 0.747 -2.859 -0.522 RESID 50 (V): -3.914 -0.188 ----- -0.147 -0.092 -0.436 RESID 51 (L): -0.470 -0.420 ----- -0.212 -1.730 -0.099 RESID 52 (M): ----- -0.410 ----- 0.848 -3.385 ----- RESID 53 (Q): 0.862 -0.925 ----- 1.456 -2.391 -0.700 RESID 54 (G): 2.825 ----- ----- 0.156 ----- -0.567 RESID 55 (A): 0.281 -1.080 0.242 0.203 -1.037 -2.416 RESID 56 (A): -2.580 -0.745 0.958 0.218 -0.825 -0.835 RESID 57 (S): -2.151 -0.563 ----- -0.492 -1.174 -0.461 RESID 58 (P): ----- -0.436 1.565 0.282 -0.474 ----- RESID 59 (E): 2.662 -0.226 2.271 0.349 -0.763 0.215 RESID 60 (L): 0.803 -0.265 2.711 0.429 -2.027 -0.130 RESID 61 (T): -4.419 -0.315 1.455 -0.301 0.460 -0.255 RESID 62 (V): -4.932 -0.011 2.634 0.327 -0.826 -0.321 RESID 63 (S): -0.488 -0.209 1.273 0.734 -0.150 0.168 RESID 64 (G): -2.151 ----- ----- -0.242 ----- -0.396 RESID 65 (T): -1.133 -0.263 ----- -0.577 -0.533 0.256 RESID 66 (L): 0.028 0.126 -0.207 -1.283 -1.192 0.593 RESID 67 (L): -2.384 0.354 1.148 -0.460 0.887 -0.305 RESID 68 (V): -4.472 0.668 -0.280 -0.641 0.185 0.554 RESID 69 (E): -2.911 0.202 -1.429 -0.974 0.078 -0.597 RESID 70 (A): 1.905 -0.039 -0.607 0.369 0.368 0.347 RESID 71 (D): -2.526 -0.026 -1.618 -0.549 -1.788 -0.369 RESID 72 (D): -0.507 0.325 0.161 1.163 -0.611 -0.125 RESID 73 (A): -0.048 -0.101 2.182 0.627 -0.434 -0.211 RESID 74 (S): 3.519 -0.081 0.734 0.930 -1.167 1.001 RESID 75 (A): -0.474 0.078 0.301 0.055 1.045 1.154 RESID 76 (K): 0.392 -0.211 0.680 0.949 0.452 0.548 RESID 77 (A): 0.832 0.029 1.142 0.621 -0.323 0.041 RESID 78 (L): 1.860 -0.068 -0.251 0.774 0.512 0.490 RESID 79 (A): -0.024 -0.228 0.410 0.531 -1.138 0.130 RESID 80 (T): 1.912 -0.227 0.698 0.752 0.315 0.445 RESID 81 (R): 1.211 -0.168 -0.611 0.550 0.439 0.329 RESID 82 (H): -1.111 0.187 -1.040 -1.415 1.119 -0.215 RESID 83 (G): 3.967 ----- 0.612 2.257 ----- 0.090 RESID 84 (L): 0.164 0.242 -1.566 -1.138 2.230 1.325 RESID 85 (N): -0.589 0.281 1.043 -0.280 0.060 0.585 RESID 86 (F): -0.443 -0.039 -1.012 0.904 0.319 0.199 RESID 87 (K): 1.028 0.222 -0.953 -0.238 0.138 -0.183 RESID 88 (Q): -3.950 0.062 11.722 -0.083 ----- -0.689 RESID 89 (S): -0.578 -0.034 -0.295 -0.362 1.018 0.229 RESID 90 (S): -4.531 -0.009 ----- 0.019 0.378 0.185 RESID 91 (G): 7.590 ----- 0.735 1.350 ----- 0.198 RESID 92 (G): 0.702 ----- ----- -0.684 ----- 0.812 RESID 93 (I): -0.514 -0.236 1.167 0.556 -1.347 -0.234 RESID 94 (A): 1.585 -0.510 -2.498 0.418 1.479 0.427 RESID 95 (L): -1.098 0.125 -0.872 -0.088 2.203 0.207 RESID 96 (L): 0.886 -0.039 -1.928 -0.254 0.282 0.563 RESID 97 (E): 1.048 0.222 -0.146 0.203 2.588 0.606 RESID 98 (A): -1.040 0.492 0.236 -0.944 1.693 0.242 RESID 99 (K): -2.275 ----- ----- ----- ----- 0.306 RESID 100 (P): ----- 0.220 ----- -0.352 1.772 ----- RESID 101 (G): -3.249 ----- 0.339 0.270 ----- 0.415 RESID 102 (T): -2.143 -0.275 ----- 0.097 0.234 0.024 RESID 103 (D): -3.190 -0.004 -1.587 -1.378 0.860 0.035 RESID 104 (L): 7.109 0.021 0.454 -0.821 0.851 0.650 RESID 105 (N): -0.226 0.042 1.020 0.034 0.266 -0.250 RESID 106 (A): 2.278 -0.047 2.020 0.439 -0.473 0.375 RESID 107 (I): -0.368 0.098 -0.873 -0.226 0.251 0.509 RESID 108 (A): 0.595 -0.123 ----- 0.949 0.030 0.804 RESID 109 (T): 1.105 -0.205 0.201 1.281 -0.043 0.796 RESID 110 (K): 2.866 -0.133 1.902 0.872 -0.509 -0.042 RESID 111 (L): 1.264 -0.402 0.506 0.376 -0.862 1.034 RESID 112 (K): 1.820 0.233 2.853 0.690 0.303 0.244 RESID 113 (S): 2.997 0.133 -0.684 0.677 -0.145 0.178 RESID 114 (E): 1.853 0.058 -0.417 -0.206 -1.524 -0.320 RESID 115 (G): -0.499 ----- 0.466 0.774 ----- 0.240 RESID 116 (V): 0.752 0.039 0.225 -0.189 0.987 0.264 RESID 117 (N): -2.023 0.122 -0.173 -0.306 -0.609 0.543 RESID 118 (V): 2.822 0.289 -0.291 -0.824 -0.636 0.039 RESID 119 (Q): 4.142 -0.073 0.416 0.119 -0.173 0.484 RESID 120 (I): -3.552 0.198 -0.384 1.000 3.646 0.022 RESID 121 (E): 0.451 -0.067 1.347 0.922 -2.055 0.138 RESID 122 (L): 7.542 -0.095 0.857 0.940 -2.427 0.166 RESID 123 (S): 0.147 -0.139 0.681 0.786 1.452 -0.292 RESID 124 (G): 1.833 ----- 1.189 -0.895 ----- 0.029 RESID 125 (A): -1.350 -0.288 1.211 1.049 1.983 -0.039 RESID 126 (E): -0.881 -0.120 1.006 1.593 0.207 0.901 RESID 127 (Q): 1.751 -0.194 0.575 -0.159 1.546 -0.241 RESID 128 (Q): 1.637 -0.009 ----- 0.342 -0.139 0.186 RESID 129 (P): ----- -0.199 -1.849 1.055 -0.423 ----- DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 117 Average Difference: 0.046 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 133 Average Difference: 0.087 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.837 ppm Count: 69 Average Difference: -0.444 +/- 1.796 ppm DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 120 Average Difference: -0.269 +/- 0.786 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 108 Average Difference: 0.003 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 118 Average Difference: -0.099 +/- 0.518 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 121.253 0.943 RESID 2 (E): HA 4.235 4.235 4.820 -0.585 RESID 2 (E): C 175.712 175.712 175.422 0.290 RESID 2 (E): CA 56.632 56.632 56.074 0.558 RESID 2 (E): CB 29.971 29.971 30.612 -0.641 RESID 2 (E): H 8.617 8.617 8.649 -0.032 RESID 3 (S): N 116.623 116.623 117.371 -0.748 RESID 3 (S): HA 4.597 4.597 4.816 -0.219 RESID 3 (S): C 174.294 174.294 172.753 1.541 RESID 3 (S): CA 58.386 58.386 57.959 0.427 RESID 3 (S): CB 64.039 64.039 64.400 -0.361 RESID 3 (S): H 8.305 8.305 8.553 -0.248 RESID 4 (V): N 121.759 121.759 124.114 -2.355 RESID 4 (V): HA 4.309 4.309 4.376 -0.067 RESID 4 (V): C 176.177 176.177 173.911 2.266 RESID 4 (V): CA 61.709 61.709 62.929 -1.220 RESID 4 (V): CB 33.355 33.355 33.438 -0.083 RESID 4 (V): H 8.303 8.303 8.590 -0.287 RESID 5 (T): N 118.335 118.335 122.035 -3.700 RESID 5 (T): HA 4.592 4.592 4.541 0.051 RESID 5 (T): C 173.579 173.579 173.775 -0.196 RESID 5 (T): CA 62.022 62.022 62.208 -0.186 RESID 5 (T): CB 70.047 70.047 69.534 0.513 RESID 5 (T): H 8.319 8.319 8.039 0.281 RESID 6 (M): N 123.858 123.858 125.426 -1.568 RESID 6 (M): CA 57.260 57.260 55.313 1.947 RESID 6 (M): CB 33.780 33.780 33.928 -0.149 RESID 6 (M): H 8.035 8.035 8.656 -0.621 RESID 7 (D): HA 4.497 4.497 4.625 -0.128 RESID 7 (D): CA 55.150 55.150 54.711 0.439 RESID 7 (D): CB 41.264 41.264 41.325 -0.061 RESID 8 (G): N 114.130 114.130 108.579 5.551 RESID 8 (G): CA 45.613 45.613 44.467 1.146 RESID 8 (G): H 8.386 8.386 8.039 0.347 RESID 9 (K): N 120.803 120.803 121.455 -0.652 RESID 9 (K): HA 4.344 4.344 4.729 -0.385 RESID 9 (K): H 8.021 8.021 8.381 -0.360 RESID 10 (Q): N 120.522 120.522 121.733 -1.211 RESID 10 (Q): HA 4.467 4.467 4.685 -0.218 RESID 10 (Q): CA 55.281 55.281 55.067 0.214 RESID 10 (Q): CB 30.410 30.410 29.516 0.894 RESID 10 (Q): H 8.246 8.246 8.596 -0.350 RESID 11 (Y): N 121.213 121.213 118.410 2.803 RESID 11 (Y): HA 4.299 4.299 4.977 -0.678 RESID 11 (Y): CA 56.949 56.949 55.879 1.070 RESID 11 (Y): CB 43.274 43.274 40.073 3.201 RESID 11 (Y): H 8.873 8.873 7.771 1.102 RESID 12 (S): N 117.406 117.406 117.082 0.324 RESID 12 (S): HA 4.715 4.715 4.750 -0.035 RESID 12 (S): CA 57.374 57.374 58.249 -0.875 RESID 12 (S): CB 63.946 63.946 63.723 0.223 RESID 12 (S): H 9.047 9.047 8.708 0.339 RESID 13 (T): N 112.091 112.091 120.152 -8.061 RESID 13 (T): HA 4.929 4.929 4.557 0.372 RESID 13 (T): CA 60.716 60.716 62.168 -1.452 RESID 13 (T): CB 71.808 71.808 70.215 1.593 RESID 13 (T): H 8.235 8.235 8.189 0.046 RESID 14 (I): N 120.891 120.891 125.250 -4.359 RESID 14 (I): H 9.108 9.108 8.361 0.747 RESID 15 (E): N 127.598 127.598 127.019 0.579 RESID 15 (E): H 8.300 8.300 8.544 -0.244 RESID 16 (V): N 126.224 126.224 122.863 3.361 RESID 16 (V): HA 4.284 4.284 4.355 -0.071 RESID 16 (V): CA 61.835 61.835 61.987 -0.152 RESID 16 (V): CB 34.896 34.896 32.910 1.986 RESID 16 (V): H 9.320 9.320 8.563 0.757 RESID 17 (N): N 123.394 123.394 127.312 -3.918 RESID 17 (N): HA 5.164 5.164 4.437 0.727 RESID 17 (N): CA 53.549 53.549 53.774 -0.225 RESID 17 (N): CB 37.215 37.215 36.647 0.568 RESID 17 (N): H 9.310 9.310 9.315 -0.005 RESID 18 (G): H 9.024 9.024 8.614 0.410 RESID 19 (Q): N 119.994 119.994 116.271 3.723 RESID 19 (Q): H 7.990 7.990 7.976 0.014 RESID 20 (T): N 117.472 117.472 112.645 4.827 RESID 20 (T): HA 4.384 4.384 4.603 -0.219 RESID 20 (T): CA 63.334 63.334 60.186 3.148 RESID 20 (T): CB 69.401 69.401 69.961 -0.560 RESID 20 (T): H 8.401 8.401 8.148 0.253 RESID 21 (Y): N 126.847 126.847 123.620 3.227 RESID 21 (Y): HA 4.162 4.162 4.674 -0.512 RESID 21 (Y): CA 57.487 57.487 57.996 -0.509 RESID 21 (Y): CB 43.330 43.330 39.656 3.674 RESID 21 (Y): H 9.367 9.367 8.501 0.866 RESID 22 (L): N 118.537 118.537 124.609 -6.072 RESID 22 (L): HA 4.192 4.192 4.697 -0.505 RESID 22 (L): CA 56.922 56.922 54.602 2.320 RESID 22 (L): CB 43.212 43.212 43.400 -0.188 RESID 22 (L): H 9.060 9.060 8.675 0.385 RESID 24 (P): HA 4.391 4.391 4.578 -0.187 RESID 24 (P): CA 63.334 63.334 62.561 0.773 RESID 24 (P): CB 32.140 32.140 32.553 -0.413 RESID 25 (D): N 121.554 121.554 121.195 0.359 RESID 25 (D): HA 4.592 4.592 4.887 -0.295 RESID 25 (D): CA 54.308 54.308 53.911 0.397 RESID 25 (D): CB 41.087 41.087 41.974 -0.887 RESID 25 (D): H 8.324 8.324 8.604 -0.280 RESID 26 (N): HA 4.739 4.739 4.783 -0.044 RESID 26 (N): CA 52.656 52.656 53.592 -0.936 RESID 26 (N): CB 39.132 39.132 40.060 -0.928 RESID 27 (G): N 109.206 109.206 110.436 -1.230 RESID 27 (G): CA 45.414 45.414 44.652 0.762 RESID 27 (G): H 8.494 8.494 8.759 -0.265 RESID 28 (S): N 116.238 116.238 116.621 -0.383 RESID 28 (S): HA 4.384 4.384 5.091 -0.707 RESID 28 (S): CA 60.226 60.226 57.555 2.671 RESID 28 (S): CB 63.818 63.818 65.994 -2.176 RESID 28 (S): H 8.372 8.372 8.853 -0.481 RESID 29 (K): N 121.905 121.905 121.336 0.569 RESID 29 (K): HA 4.331 4.331 4.890 -0.559 RESID 29 (K): CA 56.353 56.353 55.680 0.673 RESID 29 (K): CB 33.347 33.347 34.866 -1.519 RESID 29 (K): H 8.027 8.027 8.916 -0.889 RESID 30 (K): N 122.663 122.663 121.080 1.583 RESID 30 (K): HA 4.294 4.294 4.800 -0.506 RESID 30 (K): CA 56.214 56.214 55.300 0.914 RESID 30 (K): CB 33.171 33.171 35.786 -2.615 RESID 30 (K): H 8.223 8.223 8.983 -0.760 RESID 31 (R): N 123.469 123.469 122.060 1.409 RESID 31 (R): HA 4.355 4.355 4.788 -0.433 RESID 31 (R): CA 56.295 56.295 55.292 1.003 RESID 31 (R): CB 31.854 31.854 31.677 0.177 RESID 31 (R): H 8.404 8.404 8.848 -0.444 RESID 32 (V): N 122.456 122.456 121.263 1.193 RESID 32 (V): HA 4.243 4.243 4.826 -0.583 RESID 32 (V): CA 62.316 62.316 61.769 0.547 RESID 32 (V): CB 32.863 32.863 34.248 -1.385 RESID 32 (V): H 8.214 8.214 9.006 -0.792 RESID 33 (A): N 127.685 127.685 129.751 -2.066 RESID 33 (A): HA 4.302 4.302 4.790 -0.488 RESID 33 (A): CA 52.617 52.617 51.988 0.629 RESID 33 (A): CB 19.308 19.308 20.821 -1.513 RESID 33 (A): H 8.374 8.374 8.479 -0.105 RESID 34 (R): N 119.922 119.922 121.808 -1.886 RESID 34 (R): HA 4.323 4.323 4.521 -0.198 RESID 34 (R): CA 56.820 56.820 56.928 -0.108 RESID 34 (R): CB 30.160 30.160 30.855 -0.695 RESID 34 (R): H 8.652 8.652 8.704 -0.052 RESID 35 (S): N 116.881 116.881 116.272 0.609 RESID 35 (S): HA 4.543 4.543 4.544 -0.001 RESID 35 (S): CA 58.440 58.440 58.259 0.181 RESID 35 (S): CB 64.094 64.094 64.021 0.073 RESID 35 (S): H 8.359 8.359 8.465 -0.106 RESID 36 (L): N 124.595 124.595 124.244 0.351 RESID 36 (L): HA 4.373 4.373 4.872 -0.499 RESID 36 (L): CA 55.594 55.594 54.839 0.755 RESID 36 (L): CB 42.278 42.278 43.864 -1.586 RESID 36 (L): H 8.546 8.546 8.844 -0.298 RESID 37 (D): N 119.422 119.422 124.081 -4.659 RESID 37 (D): HA 4.592 4.592 5.072 -0.480 RESID 37 (D): CA 54.308 54.308 53.533 0.775 RESID 37 (D): CB 41.182 41.182 42.723 -1.541 RESID 37 (D): H 8.186 8.186 8.815 -0.629 RESID 38 (S): N 116.413 116.413 116.789 -0.376 RESID 38 (S): HA 4.450 4.450 4.782 -0.332 RESID 38 (S): CA 58.499 58.499 58.413 0.086 RESID 38 (S): CB 63.818 63.818 63.741 0.077 RESID 38 (S): H 8.177 8.177 8.719 -0.542 RESID 39 (K): N 123.095 123.095 122.912 0.183 RESID 39 (K): HA 4.337 4.337 4.611 -0.274 RESID 39 (K): CA 56.679 56.679 55.725 0.954 RESID 39 (K): CB 32.232 32.232 33.566 -1.335 RESID 39 (K): H 8.379 8.379 8.366 0.013 RESID 40 (V): N 122.475 122.475 116.231 6.244 RESID 40 (V): HA 4.388 4.388 4.474 -0.086 RESID 40 (V): CA 60.161 60.161 60.784 -0.623 RESID 40 (V): CB 32.615 32.615 31.892 0.723 RESID 40 (V): H 8.069 8.069 8.303 -0.234 RESID 41 (P): HA 4.421 4.421 4.621 -0.200 RESID 41 (P): CA 62.758 62.758 63.297 -0.539 RESID 41 (P): CB 32.307 32.307 30.805 1.502 RESID 42 (Q): N 121.230 121.230 122.223 -0.993 RESID 42 (Q): HA 4.279 4.279 4.483 -0.204 RESID 42 (Q): CA 56.028 56.028 56.123 -0.096 RESID 42 (Q): CB 29.719 29.719 30.816 -1.097 RESID 42 (Q): H 8.482 8.482 8.204 0.278 RESID 43 (Q): N 121.831 121.831 125.797 -3.966 RESID 43 (Q): HA 4.389 4.389 4.765 -0.376 RESID 43 (Q): CA 55.924 55.924 56.059 -0.135 RESID 43 (Q): CB 29.529 29.529 30.574 -1.045 RESID 43 (Q): H 8.506 8.506 8.684 -0.178 RESID 44 (T): N 116.251 116.251 116.790 -0.539 RESID 44 (T): HA 4.302 4.302 4.579 -0.277 RESID 44 (T): CA 61.922 61.922 62.183 -0.261 RESID 44 (T): CB 69.811 69.811 69.782 0.029 RESID 44 (T): H 8.231 8.231 8.339 -0.108 RESID 45 (L): N 125.046 125.046 124.261 0.785 RESID 45 (L): HA 4.498 4.498 4.872 -0.374 RESID 45 (L): CA 55.107 55.107 54.582 0.525 RESID 45 (L): CB 42.812 42.812 43.848 -1.036 RESID 45 (L): H 8.257 8.257 8.683 -0.426 RESID 46 (R): N 120.522 120.522 123.812 -3.290 RESID 46 (R): HA 4.233 4.233 5.034 -0.801 RESID 46 (R): CA 56.464 56.464 55.364 1.099 RESID 46 (R): CB 29.971 29.971 33.180 -3.209 RESID 46 (R): H 8.007 8.007 8.814 -0.807 RESID 47 (R): N 121.010 121.010 121.790 -0.780 RESID 47 (R): H 8.324 8.324 8.985 -0.661 RESID 48 (G): CA 45.340 45.340 44.959 0.381 RESID 49 (D): N 120.513 120.513 123.937 -3.424 RESID 49 (D): HA 4.619 4.619 4.643 -0.024 RESID 49 (D): CA 54.330 54.330 54.001 0.329 RESID 49 (D): CB 41.163 41.163 41.769 -0.606 RESID 49 (D): H 8.225 8.225 8.228 -0.003 RESID 50 (V): N 119.718 119.718 120.491 -0.773 RESID 50 (V): HA 4.072 4.072 4.631 -0.559 RESID 50 (V): CA 62.402 62.402 61.854 0.548 RESID 50 (V): CB 32.794 32.794 33.257 -0.463 RESID 50 (V): H 8.024 8.024 8.381 -0.357 RESID 51 (L): N 125.249 125.249 127.247 -1.998 RESID 51 (L): HA 4.346 4.346 4.623 -0.277 RESID 51 (L): CA 55.370 55.370 55.342 0.028 RESID 51 (L): CB 42.379 42.379 43.116 -0.737 RESID 51 (L): H 8.305 8.305 8.106 0.199 RESID 52 (M): HA 4.458 4.458 4.884 -0.426 RESID 52 (M): CA 55.417 55.417 55.680 -0.263 RESID 52 (M): CB 32.264 32.264 34.609 -2.345 RESID 53 (Q): N 121.447 121.447 122.951 -1.504 RESID 53 (Q): HA 4.307 4.307 4.703 -0.396 RESID 53 (Q): CA 56.214 56.214 54.982 1.232 RESID 53 (Q): CB 29.697 29.697 31.027 -1.330 RESID 53 (Q): H 8.373 8.373 8.599 -0.226 RESID 54 (G): N 110.484 110.484 108.134 2.350 RESID 54 (G): CA 45.250 45.250 44.636 0.614 RESID 54 (G): H 8.456 8.456 8.146 0.310 RESID 55 (A): N 123.673 123.673 123.881 -0.208 RESID 55 (A): HA 4.307 4.307 4.402 -0.095 RESID 55 (A): C 177.397 177.397 175.936 1.461 RESID 55 (A): CA 52.617 52.617 52.085 0.532 RESID 55 (A): CB 19.308 19.308 19.714 -0.406 RESID 55 (A): H 8.113 8.113 8.241 -0.128 RESID 56 (A): N 123.295 123.295 124.961 -1.666 RESID 56 (A): HA 4.303 4.303 4.771 -0.468 RESID 56 (A): C 177.446 177.446 176.009 1.437 RESID 56 (A): CA 52.433 52.433 52.642 -0.209 RESID 56 (A): CB 19.308 19.308 20.730 -1.422 RESID 56 (A): H 8.297 8.297 8.301 -0.004 RESID 57 (S): N 116.534 116.534 116.551 -0.017 RESID 57 (S): HA 4.737 4.737 4.605 0.132 RESID 57 (S): CA 56.332 56.332 57.664 -1.333 RESID 57 (S): CB 63.567 63.567 63.779 -0.212 RESID 57 (S): H 8.258 8.258 8.407 -0.149 RESID 58 (P): HA 4.402 4.402 4.583 -0.181 RESID 58 (P): C 176.874 176.874 175.723 1.151 RESID 58 (P): CA 63.357 63.357 63.409 -0.052 RESID 58 (P): CB 32.035 32.035 32.617 -0.582 RESID 59 (E): N 120.545 120.545 121.631 -1.086 RESID 59 (E): HA 4.236 4.236 4.798 -0.562 RESID 59 (E): C 176.383 176.383 174.675 1.708 RESID 59 (E): CA 56.575 56.575 55.325 1.250 RESID 59 (E): CB 30.103 30.103 31.787 -1.684 RESID 59 (E): H 8.556 8.556 8.597 -0.041 RESID 60 (L): N 122.946 122.946 119.268 3.678 RESID 60 (L): HA 4.444 4.444 4.653 -0.209 RESID 60 (L): C 177.201 177.201 174.713 2.488 RESID 60 (L): CA 55.120 55.120 54.555 0.565 RESID 60 (L): CB 42.288 42.288 43.466 -1.178 RESID 60 (L): H 8.205 8.205 8.238 -0.033 RESID 61 (T): N 115.168 115.168 115.719 -0.551 RESID 61 (T): HA 4.380 4.380 4.678 -0.298 RESID 61 (T): C 174.201 174.201 173.473 0.728 RESID 61 (T): CA 61.792 61.792 61.997 -0.205 RESID 61 (T): CB 69.770 69.770 70.039 -0.269 RESID 61 (T): H 8.149 8.149 8.230 -0.081 RESID 62 (V): N 121.650 121.650 125.315 -3.665 RESID 62 (V): HA 4.319 4.319 4.258 0.061 RESID 62 (V): C 175.921 175.921 174.557 1.364 RESID 62 (V): CA 61.709 61.709 61.827 -0.118 RESID 62 (V): CB 33.355 33.355 35.128 -1.773 RESID 62 (V): H 8.091 8.091 8.277 -0.186 RESID 63 (S): N 120.076 120.076 119.382 0.694 RESID 63 (S): HA 4.542 4.542 4.659 -0.117 RESID 63 (S): C 174.254 174.254 173.596 0.658 RESID 63 (S): CA 58.375 58.375 58.218 0.157 RESID 63 (S): CB 64.196 64.196 64.361 -0.165 RESID 63 (S): H 8.524 8.524 8.614 -0.090 RESID 64 (G): N 109.912 109.912 113.045 -3.133 RESID 64 (G): CA 45.384 45.384 45.804 -0.420 RESID 64 (G): H 8.255 8.255 8.550 -0.295 RESID 65 (T): N 114.200 114.200 115.793 -1.593 RESID 65 (T): HA 4.929 4.929 5.202 -0.273 RESID 65 (T): CA 60.826 60.826 61.613 -0.787 RESID 65 (T): CB 71.805 71.805 72.419 -0.614 RESID 65 (T): H 8.468 8.468 7.984 0.484 RESID 66 (L): N 122.673 122.673 122.988 -0.315 RESID 66 (L): HA 4.921 4.921 4.707 0.214 RESID 66 (L): C 174.364 174.364 174.358 0.006 RESID 66 (L): CA 53.410 53.410 54.176 -0.766 RESID 66 (L): CB 44.450 44.450 46.083 -1.633 RESID 66 (L): H 9.054 9.054 8.945 0.109 RESID 67 (L): N 124.219 124.219 126.166 -1.947 RESID 67 (L): HA 5.208 5.208 4.813 0.395 RESID 67 (L): C 177.107 177.107 175.588 1.519 RESID 67 (L): CA 53.773 53.773 53.947 -0.174 RESID 67 (L): CB 42.206 42.206 41.487 0.719 RESID 67 (L): H 8.927 8.927 9.152 -0.225 RESID 68 (V): N 121.113 121.113 126.036 -4.923 RESID 68 (V): HA 4.856 4.856 4.266 0.590 RESID 68 (V): C 174.079 174.079 174.471 -0.392 RESID 68 (V): CA 59.858 59.858 59.704 0.154 RESID 68 (V): CB 35.015 35.015 34.580 0.435 RESID 68 (V): H 9.345 9.345 8.650 0.695 RESID 69 (E): N 127.682 127.682 131.509 -3.827 RESID 69 (E): HA 4.899 4.899 4.642 0.257 RESID 69 (E): C 173.485 173.485 175.091 -1.606 RESID 69 (E): CA 55.347 55.347 56.551 -1.204 RESID 69 (E): CB 28.971 28.971 28.694 0.277 RESID 69 (E): H 8.110 8.110 8.765 -0.655 RESID 70 (A): N 130.042 130.042 127.631 2.411 RESID 70 (A): HA 4.564 4.564 4.455 0.109 RESID 70 (A): C 174.853 174.853 175.166 -0.313 RESID 70 (A): CA 51.704 51.704 51.404 0.300 RESID 70 (A): CB 21.431 21.431 20.534 0.897 RESID 70 (A): H 7.991 7.991 7.740 0.251 RESID 71 (D): N 117.021 117.021 118.147 -1.126 RESID 71 (D): HA 4.580 4.580 4.777 -0.197 RESID 71 (D): C 175.160 175.160 176.990 -1.830 RESID 71 (D): CA 53.043 53.043 53.138 -0.095 RESID 71 (D): CB 40.922 40.922 42.060 -1.138 RESID 71 (D): H 8.025 8.025 8.222 -0.197 RESID 72 (D): N 119.867 119.867 119.563 0.304 RESID 72 (D): HA 4.123 4.123 3.874 0.249 RESID 72 (D): C 177.598 177.598 177.701 -0.103 RESID 72 (D): CA 58.457 58.457 57.187 1.270 RESID 72 (D): CB 39.989 39.989 40.450 -0.461 RESID 72 (D): H 8.644 8.644 8.764 -0.120 RESID 73 (A): N 120.735 120.735 121.685 -0.950 RESID 73 (A): HA 3.952 3.952 4.039 -0.087 RESID 73 (A): C 181.711 181.711 179.918 1.793 RESID 73 (A): CA 55.357 55.357 54.845 0.512 RESID 73 (A): CB 17.821 17.821 18.363 -0.542 RESID 73 (A): H 8.212 8.212 8.258 -0.046 RESID 74 (S): N 116.971 116.971 112.820 4.151 RESID 74 (S): HA 4.207 4.207 4.336 -0.129 RESID 74 (S): C 176.918 176.918 176.157 0.761 RESID 74 (S): CA 61.632 61.632 59.455 2.177 RESID 74 (S): CB 62.233 62.233 62.725 -0.492 RESID 74 (S): H 8.376 8.376 8.144 0.232 RESID 75 (A): N 124.844 124.844 125.461 -0.617 RESID 75 (A): HA 3.822 3.822 3.788 0.034 RESID 75 (A): C 179.160 179.160 179.147 0.013 RESID 75 (A): CA 55.301 55.301 55.242 0.059 RESID 75 (A): CB 18.512 18.512 17.743 0.769 RESID 75 (A): H 9.121 9.121 7.509 1.612 RESID 76 (K): N 117.821 117.821 118.410 -0.589 RESID 76 (K): HA 3.805 3.805 4.002 -0.197 RESID 76 (K): C 179.175 179.175 178.590 0.585 RESID 76 (K): CA 60.138 60.138 59.418 0.720 RESID 76 (K): CB 32.362 32.362 31.682 0.680 RESID 76 (K): H 8.306 8.306 7.932 0.374 RESID 77 (A): N 122.703 122.703 121.930 0.773 RESID 77 (A): HA 4.190 4.190 4.055 0.135 RESID 77 (A): C 180.868 180.868 179.971 0.897 RESID 77 (A): CA 55.152 55.152 54.796 0.356 RESID 77 (A): CB 17.832 17.832 18.126 -0.294 RESID 77 (A): H 7.584 7.584 7.539 0.045 RESID 78 (L): N 120.574 120.574 118.051 2.523 RESID 78 (L): HA 4.036 4.036 4.004 0.032 RESID 78 (L): C 178.870 178.870 179.299 -0.429 RESID 78 (L): CA 57.888 57.888 57.110 0.778 RESID 78 (L): CB 42.479 42.479 41.831 0.648 RESID 78 (L): H 8.338 8.338 7.661 0.677 RESID 79 (A): N 121.156 121.156 121.816 -0.660 RESID 79 (A): HA 3.895 3.895 4.085 -0.190 RESID 79 (A): C 179.393 179.393 179.155 0.238 RESID 79 (A): CA 55.760 55.760 55.344 0.416 RESID 79 (A): CB 17.256 17.256 18.405 -1.149 RESID 79 (A): H 8.491 8.491 8.401 0.090 RESID 80 (T): N 114.097 114.097 111.881 2.216 RESID 80 (T): HA 4.048 4.048 4.264 -0.216 RESID 80 (T): C 177.034 177.034 176.478 0.556 RESID 80 (T): CA 66.139 66.139 65.449 0.690 RESID 80 (T): CB 69.243 69.243 69.105 0.138 RESID 80 (T): H 8.111 8.111 8.140 -0.029 RESID 81 (R): N 121.321 121.321 120.352 0.969 RESID 81 (R): HA 3.943 3.943 4.138 -0.195 RESID 81 (R): C 177.546 177.546 178.113 -0.567 RESID 81 (R): CA 59.040 59.040 58.359 0.681 RESID 81 (R): CB 30.723 30.723 30.328 0.395 RESID 81 (R): H 7.893 7.893 7.699 0.194 RESID 82 (H): N 113.320 113.320 114.385 -1.065 RESID 82 (H): HA 4.709 4.709 4.568 0.141 RESID 82 (H): C 174.918 174.918 176.327 -1.409 RESID 82 (H): CA 56.162 56.162 57.105 -0.943 RESID 82 (H): CB 31.508 31.508 30.422 1.085 RESID 82 (H): H 7.684 7.684 7.918 -0.234 RESID 83 (G): N 109.763 109.763 106.776 2.987 RESID 83 (G): C 174.866 174.866 174.048 0.818 RESID 83 (G): CA 47.277 47.277 44.986 2.291 RESID 83 (G): H 7.707 7.707 7.741 -0.034 RESID 84 (L): N 119.225 119.225 119.417 -0.192 RESID 84 (L): HA 4.834 4.834 4.529 0.305 RESID 84 (L): C 174.880 174.880 176.423 -1.543 RESID 84 (L): CA 52.869 52.869 54.189 -1.320 RESID 84 (L): CB 45.083 45.083 42.789 2.294 RESID 84 (L): H 8.672 8.672 7.338 1.334 RESID 85 (N): N 117.042 117.042 117.222 -0.180 RESID 85 (N): HA 5.168 5.168 4.884 0.284 RESID 85 (N): C 175.212 175.212 174.050 1.162 RESID 85 (N): CA 51.858 51.858 52.428 -0.570 RESID 85 (N): CB 40.882 40.882 40.919 -0.037 RESID 85 (N): H 8.955 8.955 8.372 0.583 RESID 86 (F): N 126.957 126.957 126.820 0.137 RESID 86 (F): HA 4.441 4.441 4.503 -0.062 RESID 86 (F): C 173.744 173.744 174.967 -1.223 RESID 86 (F): CA 58.606 58.606 57.916 0.690 RESID 86 (F): CB 39.064 39.064 39.008 0.056 RESID 86 (F): H 9.221 9.221 8.898 0.323 RESID 87 (K): N 129.305 129.305 127.392 1.913 RESID 87 (K): HA 4.351 4.351 4.190 0.161 RESID 87 (K): C 175.203 175.203 176.078 -0.875 RESID 87 (K): CA 56.697 56.697 56.246 0.451 RESID 87 (K): CB 33.574 33.574 33.261 0.313 RESID 87 (K): H 8.397 8.397 8.824 -0.427 RESID 88 (Q): N 110.785 110.785 117.023 -6.238 RESID 88 (Q): HA 4.391 4.391 4.473 -0.082 RESID 88 (Q): C 185.308 185.308 173.802 11.506 RESID 88 (Q): CA 54.753 54.753 54.829 -0.076 RESID 88 (Q): H 6.855 6.855 7.963 -1.108 RESID 89 (S): N 113.927 113.927 115.102 -1.175 RESID 89 (S): HA 5.298 5.298 5.198 0.100 RESID 89 (S): C 173.757 173.757 173.770 -0.013 RESID 89 (S): CA 56.776 56.776 57.279 -0.503 RESID 89 (S): CB 67.417 67.417 66.374 1.042 RESID 89 (S): H 8.718 8.718 8.450 0.268 RESID 90 (S): N 114.246 114.246 117.203 -2.957 RESID 90 (S): HA 4.597 4.597 4.599 -0.002 RESID 90 (S): CA 58.356 58.356 57.723 0.633 RESID 90 (S): CB 63.952 63.952 63.235 0.717 RESID 90 (S): H 8.479 8.479 8.844 -0.364 RESID 91 (G): N 116.101 116.101 108.685 7.416 RESID 91 (G): C 174.853 174.853 175.054 -0.201 RESID 91 (G): CA 47.155 47.155 45.089 2.066 RESID 91 (G): H 8.490 8.490 8.395 0.095 RESID 92 (G): N 107.199 107.199 107.563 -0.364 RESID 92 (G): CA 44.666 44.666 45.057 -0.391 RESID 92 (G): H 8.914 8.914 8.211 0.703 RESID 93 (I): N 118.958 118.958 115.974 2.984 RESID 93 (I): HA 4.738 4.738 4.951 -0.213 RESID 93 (I): C 175.050 175.050 173.334 1.716 RESID 93 (I): CA 58.535 58.535 58.519 0.016 RESID 93 (I): CB 38.109 38.109 41.916 -3.807 RESID 93 (I): H 7.540 7.540 7.484 0.056 RESID 94 (A): N 131.032 131.032 126.936 4.096 RESID 94 (A): HA 4.728 4.728 5.165 -0.437 RESID 94 (A): C 174.512 174.512 177.188 -2.676 RESID 94 (A): CA 50.438 50.438 49.946 0.492 RESID 94 (A): CB 21.812 21.812 19.937 1.875 RESID 94 (A): H 9.561 9.561 9.023 0.538 RESID 95 (L): N 123.066 123.066 124.734 -1.668 RESID 95 (L): HA 4.963 4.963 4.863 0.100 RESID 95 (L): C 174.922 174.922 176.076 -1.154 RESID 95 (L): CA 54.515 54.515 54.477 0.038 RESID 95 (L): CB 43.205 43.205 40.483 2.722 RESID 95 (L): H 8.641 8.641 8.324 0.317 RESID 96 (L): N 124.843 124.843 124.507 0.336 RESID 96 (L): HA 5.171 5.171 4.898 0.273 RESID 96 (L): C 175.059 175.059 177.055 -1.996 RESID 96 (L): CA 52.639 52.639 53.756 -1.117 RESID 96 (L): CB 44.269 44.269 42.834 1.435 RESID 96 (L): H 9.235 9.235 9.020 0.215 RESID 97 (E): N 121.306 121.306 120.583 0.723 RESID 97 (E): HA 4.859 4.859 4.668 0.191 RESID 97 (E): C 175.343 175.343 175.508 -0.165 RESID 97 (E): CA 55.091 55.091 54.997 0.094 RESID 97 (E): CB 33.415 33.415 31.138 2.277 RESID 97 (E): H 9.113 9.113 8.614 0.499 RESID 98 (A): N 126.658 126.658 128.214 -1.556 RESID 98 (A): HA 4.774 4.774 4.351 0.423 RESID 98 (A): C 176.880 176.880 176.910 -0.030 RESID 98 (A): CA 50.595 50.595 51.414 -0.819 RESID 98 (A): CB 21.383 21.383 19.873 1.510 RESID 98 (A): H 8.731 8.731 8.610 0.121 RESID 99 (K): N 121.674 121.674 121.303 0.371 RESID 99 (K): H 8.636 8.636 8.048 0.588 RESID 100 (P): HA 4.462 4.462 4.242 0.220 RESID 100 (P): CA 63.488 63.488 63.876 -0.388 RESID 100 (P): CB 32.186 32.186 30.919 1.268 RESID 101 (G): N 110.695 110.695 114.844 -4.149 RESID 101 (G): C 174.676 174.676 174.469 0.207 RESID 101 (G): CA 45.183 45.183 44.882 0.301 RESID 101 (G): H 8.709 8.709 8.631 0.078 RESID 102 (T): N 116.771 116.771 118.231 -1.460 RESID 102 (T): HA 4.134 4.134 4.280 -0.146 RESID 102 (T): CA 62.998 62.998 62.576 0.422 RESID 102 (T): CB 69.736 69.736 69.424 0.312 RESID 102 (T): H 7.652 7.652 7.573 0.079 RESID 103 (D): N 125.950 125.950 127.952 -2.002 RESID 103 (D): HA 4.704 4.704 4.784 -0.080 RESID 103 (D): C 175.907 175.907 177.364 -1.457 RESID 103 (D): CA 52.747 52.747 53.865 -1.118 RESID 103 (D): CB 39.987 39.987 39.008 0.979 RESID 103 (D): H 8.849 8.849 8.725 0.124 RESID 104 (L): N 127.195 127.195 120.110 7.085 RESID 104 (L): HA 3.871 3.871 3.890 -0.019 RESID 104 (L): C 178.528 178.528 177.966 0.562 RESID 104 (L): CA 57.428 57.428 58.203 -0.775 RESID 104 (L): CB 42.182 42.182 41.254 0.928 RESID 104 (L): H 8.464 8.464 7.542 0.922 RESID 105 (N): N 116.748 116.748 116.945 -0.197 RESID 105 (N): HA 4.337 4.337 4.331 0.006 RESID 105 (N): C 177.999 177.999 176.765 1.234 RESID 105 (N): CA 56.542 56.542 56.331 0.211 RESID 105 (N): CB 38.225 38.225 38.068 0.157 RESID 105 (N): H 8.225 8.225 8.445 -0.220 RESID 106 (A): N 123.704 123.704 121.164 2.540 RESID 106 (A): HA 4.086 4.086 4.275 -0.189 RESID 106 (A): C 181.021 181.021 178.835 2.186 RESID 106 (A): CA 54.884 54.884 53.844 1.040 RESID 106 (A): CB 17.983 17.983 19.000 -1.017 RESID 106 (A): H 7.810 7.810 7.707 0.103 RESID 107 (I): N 118.676 118.676 119.569 -0.893 RESID 107 (I): HA 3.654 3.654 3.335 0.319 RESID 107 (I): C 177.324 177.324 178.274 -0.950 RESID 107 (I): CA 63.835 63.835 64.862 -1.027 RESID 107 (I): CB 37.607 37.607 37.336 0.271 RESID 107 (I): H 7.582 7.582 7.428 0.154 RESID 108 (A): N 122.550 122.550 121.905 0.645 RESID 108 (A): HA 3.801 3.801 3.861 -0.060 RESID 108 (A): CA 56.078 56.078 55.422 0.656 RESID 108 (A): CB 17.937 17.937 17.786 0.151 RESID 108 (A): H 8.551 8.551 7.745 0.806 RESID 109 (T): N 113.975 113.975 112.989 0.986 RESID 109 (T): HA 3.806 3.806 3.976 -0.170 RESID 109 (T): C 176.632 176.632 176.683 -0.051 RESID 109 (T): CA 67.362 67.362 66.022 1.340 RESID 109 (T): CB 68.554 68.554 68.450 0.104 RESID 109 (T): H 8.197 8.197 7.467 0.730 RESID 110 (K): N 123.603 123.603 120.143 3.460 RESID 110 (K): HA 4.077 4.077 4.224 -0.147 RESID 110 (K): C 179.640 179.640 177.455 2.185 RESID 110 (K): CA 59.365 59.365 57.960 1.405 RESID 110 (K): CB 32.071 32.071 32.389 -0.318 RESID 110 (K): H 7.656 7.656 7.940 -0.284 RESID 111 (L): N 120.492 120.492 118.848 1.644 RESID 111 (L): HA 3.857 3.857 4.294 -0.437 RESID 111 (L): C 179.289 179.289 178.830 0.459 RESID 111 (L): CA 58.115 58.115 57.324 0.791 RESID 111 (L): CB 41.115 41.115 42.075 -0.959 RESID 111 (L): H 8.441 8.441 7.218 1.223 RESID 112 (K): N 120.305 120.305 118.980 1.325 RESID 112 (K): HA 4.441 4.441 4.244 0.197 RESID 112 (K): C 181.574 181.574 178.724 2.850 RESID 112 (K): CA 59.611 59.611 59.085 0.526 RESID 112 (K): CB 32.293 32.293 31.912 0.381 RESID 112 (K): H 8.452 8.452 8.416 0.036 RESID 113 (S): N 116.992 116.992 113.660 3.332 RESID 113 (S): HA 4.389 4.389 4.249 0.140 RESID 113 (S): C 175.200 175.200 176.018 -0.818 RESID 113 (S): CA 61.260 61.260 60.625 0.635 RESID 113 (S): CB 62.863 62.863 63.078 -0.215 RESID 113 (S): H 7.995 7.995 7.787 0.208 RESID 114 (E): N 120.677 120.677 118.274 2.403 RESID 114 (E): HA 4.431 4.431 4.367 0.064 RESID 114 (E): C 176.506 176.506 176.757 -0.251 RESID 114 (E): CA 56.312 56.312 56.582 -0.270 RESID 114 (E): CB 29.397 29.397 30.594 -1.197 RESID 114 (E): H 7.577 7.577 8.171 -0.594 RESID 115 (G): N 107.383 107.383 107.977 -0.594 RESID 115 (G): C 174.019 174.019 173.580 0.439 RESID 115 (G): CA 45.498 45.498 44.585 0.913 RESID 115 (G): H 7.947 7.947 7.731 0.216 RESID 116 (V): N 121.389 121.389 120.404 0.985 RESID 116 (V): HA 4.132 4.132 4.369 -0.237 RESID 116 (V): C 175.092 175.092 174.158 0.934 RESID 116 (V): CA 61.077 61.077 60.366 0.711 RESID 116 (V): CB 33.043 33.043 34.081 -1.038 RESID 116 (V): H 7.704 7.704 7.385 0.319 RESID 117 (N): N 125.670 125.670 125.845 -0.175 RESID 117 (N): HA 4.794 4.794 4.921 -0.127 RESID 117 (N): C 173.847 173.847 173.987 -0.140 RESID 117 (N): CA 53.204 53.204 52.450 0.754 RESID 117 (N): CB 38.001 38.001 38.617 -0.616 RESID 117 (N): H 9.161 9.161 8.661 0.500 RESID 118 (V): N 121.648 121.648 119.330 2.318 RESID 118 (V): HA 5.273 5.273 4.920 0.353 RESID 118 (V): C 173.553 173.553 174.266 -0.713 RESID 118 (V): CA 58.505 58.505 59.570 -1.065 RESID 118 (V): CB 35.089 35.089 35.264 -0.175 RESID 118 (V): H 7.811 7.811 8.025 -0.214 RESID 119 (Q): N 124.298 124.298 120.425 3.873 RESID 119 (Q): HA 4.653 4.653 4.667 -0.014 RESID 119 (Q): C 174.263 174.263 174.408 -0.145 RESID 119 (Q): CA 54.243 54.243 54.211 0.032 RESID 119 (Q): CB 32.526 32.526 33.146 -0.620 RESID 119 (Q): H 8.746 8.746 8.407 0.339 RESID 120 (I): N 122.997 122.997 125.869 -2.872 RESID 120 (I): HA 4.448 4.448 4.295 0.153 RESID 120 (I): C 175.616 175.616 175.610 0.006 RESID 120 (I): CA 60.957 60.957 59.816 1.141 RESID 120 (I): CB 39.930 39.930 36.538 3.392 RESID 120 (I): H 8.670 8.670 8.543 0.127 RESID 121 (E): N 128.460 128.460 127.628 0.832 RESID 121 (E): HA 4.495 4.495 4.503 -0.008 RESID 121 (E): C 175.490 175.490 174.418 1.072 RESID 121 (E): CA 55.649 55.649 54.845 0.804 RESID 121 (E): CB 31.190 31.190 32.383 -1.193 RESID 121 (E): H 8.641 8.641 8.408 0.233 RESID 122 (L): N 126.756 126.756 120.877 5.879 RESID 122 (L): HA 4.579 4.579 4.645 -0.066 RESID 122 (L): C 177.291 177.291 177.100 0.191 RESID 122 (L): CA 54.512 54.512 54.075 0.437 RESID 122 (L): CB 42.422 42.422 45.091 -2.669 RESID 122 (L): H 8.642 8.642 8.379 0.263 RESID 123 (S): N 117.273 117.273 118.004 -0.731 RESID 123 (S): HA 4.430 4.430 4.521 -0.091 RESID 123 (S): C 175.066 175.066 174.457 0.609 RESID 123 (S): CA 58.499 58.499 58.004 0.495 RESID 123 (S): CB 63.946 63.946 62.250 1.696 RESID 123 (S): H 8.496 8.496 8.744 -0.248 RESID 124 (G): N 111.280 111.280 109.437 1.843 RESID 124 (G): C 174.099 174.099 173.515 0.584 RESID 124 (G): CA 45.379 45.379 45.619 -0.240 RESID 124 (G): H 8.566 8.566 7.655 0.911 RESID 125 (A): N 123.586 123.586 121.917 1.669 RESID 125 (A): HA 4.307 4.307 4.573 -0.266 RESID 125 (A): C 177.915 177.915 176.773 1.142 RESID 125 (A): CA 52.617 52.617 52.559 0.058 RESID 125 (A): CB 19.308 19.308 20.026 -0.718 RESID 125 (A): H 8.158 8.158 8.299 -0.141 RESID 126 (E): N 120.076 120.076 118.997 1.079 RESID 126 (E): HA 4.351 4.351 4.588 -0.237 RESID 126 (E): C 176.544 176.544 175.488 1.056 RESID 126 (E): CA 56.883 56.883 55.621 1.262 RESID 126 (E): CB 30.610 30.610 31.004 -0.394 RESID 126 (E): H 8.524 8.524 8.052 0.472 RESID 127 (Q): N 121.453 121.453 120.063 1.390 RESID 127 (Q): HA 4.307 4.307 4.542 -0.235 RESID 127 (Q): C 175.691 175.691 175.448 0.243 RESID 127 (Q): CA 55.580 55.580 55.402 0.178 RESID 127 (Q): CB 29.703 29.703 29.942 -0.239 RESID 127 (Q): H 8.356 8.356 8.401 -0.045 RESID 128 (Q): N 122.570 122.570 121.205 1.365 RESID 128 (Q): HA 4.585 4.585 4.676 -0.091 RESID 128 (Q): CA 53.744 53.744 54.229 -0.485 RESID 128 (Q): CB 28.864 28.864 28.725 0.139 RESID 128 (Q): H 8.348 8.348 8.610 -0.262 RESID 129 (P): HA 4.401 4.401 4.477 -0.076 RESID 129 (P): C 175.988 175.988 177.321 -1.333 RESID 129 (P): CA 63.449 63.449 62.490 0.959 RESID 129 (P): CB 31.957 31.957 32.355 -0.398 N HA C CA CB H RESID 3 (S): -0.748 -0.219 1.541 0.427 -0.361 -0.248 RESID 4 (V): -2.355 -0.067 2.266 -1.220 -0.083 -0.287 RESID 5 (T): -3.700 0.051 -0.196 -0.186 0.513 0.281 RESID 6 (M): -1.568 ----- ----- 1.947 -0.149 -0.621 RESID 7 (D): ----- -0.128 ----- 0.439 -0.061 ----- RESID 8 (G): 5.551 ----- ----- 1.146 ----- 0.347 RESID 9 (K): -0.652 -0.385 ----- ----- ----- -0.360 RESID 10 (Q): -1.211 -0.218 ----- 0.214 0.894 -0.350 RESID 11 (Y): 2.803 -0.678 ----- 1.070 3.201 1.102 RESID 12 (S): 0.324 -0.035 ----- -0.875 0.223 0.339 RESID 13 (T): -8.061 0.372 ----- -1.452 1.593 0.046 RESID 14 (I): -4.359 ----- ----- ----- ----- 0.747 RESID 15 (E): 0.579 ----- ----- ----- ----- -0.244 RESID 16 (V): 3.361 -0.071 ----- -0.152 1.986 0.757 RESID 17 (N): -3.918 0.727 ----- -0.225 0.568 -0.005 RESID 18 (G): ----- ----- ----- ----- ----- 0.410 RESID 19 (Q): 3.723 ----- ----- ----- ----- 0.014 RESID 20 (T): 4.827 -0.219 ----- 3.148 -0.560 0.253 RESID 21 (Y): 3.227 -0.512 ----- -0.509 3.674 0.866 RESID 22 (L): -6.072 -0.505 ----- 2.320 -0.188 0.385 RESID 24 (P): ----- -0.187 ----- 0.773 -0.413 ----- RESID 25 (D): 0.359 -0.295 ----- 0.397 -0.887 -0.280 RESID 26 (N): ----- -0.044 ----- -0.936 -0.928 ----- RESID 27 (G): -1.230 ----- ----- 0.762 ----- -0.265 RESID 28 (S): -0.383 -0.707 ----- 2.671 -2.176 -0.481 RESID 29 (K): 0.569 -0.559 ----- 0.673 -1.519 -0.889 RESID 30 (K): 1.583 -0.506 ----- 0.914 -2.615 -0.760 RESID 31 (R): 1.409 -0.433 ----- 1.003 0.177 -0.444 RESID 32 (V): 1.193 -0.583 ----- 0.547 -1.385 -0.792 RESID 33 (A): -2.066 -0.488 ----- 0.629 -1.513 -0.105 RESID 34 (R): -1.886 -0.198 ----- -0.108 -0.695 -0.052 RESID 35 (S): 0.609 -0.001 ----- 0.181 0.073 -0.106 RESID 36 (L): 0.351 -0.499 ----- 0.755 -1.586 -0.298 RESID 37 (D): -4.659 -0.480 ----- 0.775 -1.541 -0.629 RESID 38 (S): -0.376 -0.332 ----- 0.086 0.077 -0.542 RESID 39 (K): 0.183 -0.274 ----- 0.954 -1.335 0.013 RESID 40 (V): 6.244 -0.086 ----- -0.623 0.723 -0.234 RESID 41 (P): ----- -0.200 ----- -0.539 1.502 ----- RESID 42 (Q): -0.993 -0.204 ----- -0.096 -1.097 0.278 RESID 43 (Q): -3.966 -0.376 ----- -0.135 -1.045 -0.178 RESID 44 (T): -0.539 -0.277 ----- -0.261 0.029 -0.108 RESID 45 (L): 0.785 -0.374 ----- 0.525 -1.036 -0.426 RESID 46 (R): -3.290 -0.801 ----- 1.099 -3.209 -0.807 RESID 47 (R): -0.780 ----- ----- ----- ----- -0.661 RESID 48 (G): ----- ----- ----- 0.381 ----- ----- RESID 49 (D): -3.424 -0.024 ----- 0.329 -0.606 -0.003 RESID 50 (V): -0.773 -0.559 ----- 0.548 -0.463 -0.357 RESID 51 (L): -1.998 -0.277 ----- 0.028 -0.737 0.199 RESID 52 (M): ----- -0.426 ----- -0.263 -2.345 ----- RESID 53 (Q): -1.504 -0.396 ----- 1.232 -1.330 -0.226 RESID 54 (G): 2.350 ----- ----- 0.614 ----- 0.310 RESID 55 (A): -0.208 -0.095 1.461 0.532 -0.406 -0.128 RESID 56 (A): -1.666 -0.468 1.437 -0.209 -1.422 -0.004 RESID 57 (S): -0.017 0.132 ----- -1.333 -0.212 -0.149 RESID 58 (P): ----- -0.181 1.151 -0.052 -0.582 ----- RESID 59 (E): -1.086 -0.562 1.708 1.250 -1.684 -0.041 RESID 60 (L): 3.678 -0.209 2.488 0.565 -1.178 -0.033 RESID 61 (T): -0.551 -0.298 0.728 -0.205 -0.269 -0.081 RESID 62 (V): -3.665 0.061 1.364 -0.118 -1.773 -0.186 RESID 63 (S): 0.694 -0.117 0.658 0.157 -0.165 -0.090 RESID 64 (G): -3.133 ----- ----- -0.420 ----- -0.295 RESID 65 (T): -1.593 -0.273 ----- -0.787 -0.614 0.484 RESID 66 (L): -0.315 0.214 0.006 -0.766 -1.633 0.109 RESID 67 (L): -1.947 0.395 1.519 -0.174 0.719 -0.225 RESID 68 (V): -4.923 0.590 -0.392 0.154 0.435 0.695 RESID 69 (E): -3.827 0.257 -1.606 -1.204 0.277 -0.655 RESID 70 (A): 2.411 0.109 -0.313 0.300 0.897 0.251 RESID 71 (D): -1.126 -0.197 -1.830 -0.095 -1.138 -0.197 RESID 72 (D): 0.304 0.249 -0.103 1.270 -0.461 -0.120 RESID 73 (A): -0.950 -0.087 1.793 0.512 -0.542 -0.046 RESID 74 (S): 4.151 -0.129 0.761 2.177 -0.492 0.232 RESID 75 (A): -0.617 0.034 0.013 0.059 0.769 1.612 RESID 76 (K): -0.589 -0.197 0.585 0.720 0.680 0.374 RESID 77 (A): 0.773 0.135 0.897 0.356 -0.294 0.045 RESID 78 (L): 2.523 0.032 -0.429 0.778 0.648 0.677 RESID 79 (A): -0.660 -0.190 0.238 0.416 -1.149 0.090 RESID 80 (T): 2.216 -0.216 0.556 0.690 0.138 -0.029 RESID 81 (R): 0.969 -0.195 -0.567 0.681 0.395 0.194 RESID 82 (H): -1.065 0.141 -1.409 -0.943 1.085 -0.234 RESID 83 (G): 2.987 ----- 0.818 2.291 ----- -0.034 RESID 84 (L): -0.192 0.305 -1.543 -1.320 2.294 1.334 RESID 85 (N): -0.180 0.284 1.162 -0.570 -0.037 0.583 RESID 86 (F): 0.137 -0.062 -1.223 0.690 0.056 0.323 RESID 87 (K): 1.913 0.161 -0.875 0.451 0.313 -0.427 RESID 88 (Q): -6.238 -0.082 11.506 -0.076 ----- -1.108 RESID 89 (S): -1.175 0.100 -0.013 -0.503 1.042 0.268 RESID 90 (S): -2.957 -0.002 ----- 0.633 0.717 -0.364 RESID 91 (G): 7.416 ----- -0.201 2.066 ----- 0.095 RESID 92 (G): -0.364 ----- ----- -0.391 ----- 0.703 RESID 93 (I): 2.984 -0.213 1.716 0.016 -3.807 0.056 RESID 94 (A): 4.096 -0.437 -2.676 0.492 1.875 0.538 RESID 95 (L): -1.668 0.100 -1.154 0.038 2.722 0.317 RESID 96 (L): 0.336 0.273 -1.996 -1.117 1.435 0.215 RESID 97 (E): 0.723 0.191 -0.165 0.094 2.277 0.499 RESID 98 (A): -1.556 0.423 -0.030 -0.819 1.510 0.121 RESID 99 (K): 0.371 ----- ----- ----- ----- 0.588 RESID 100 (P): ----- 0.220 ----- -0.388 1.268 ----- RESID 101 (G): -4.149 ----- 0.207 0.301 ----- 0.078 RESID 102 (T): -1.460 -0.146 ----- 0.422 0.312 0.079 RESID 103 (D): -2.002 -0.080 -1.457 -1.118 0.979 0.124 RESID 104 (L): 7.085 -0.019 0.562 -0.775 0.928 0.922 RESID 105 (N): -0.197 0.006 1.234 0.211 0.157 -0.220 RESID 106 (A): 2.540 -0.189 2.186 1.040 -1.017 0.103 RESID 107 (I): -0.893 0.319 -0.950 -1.027 0.271 0.154 RESID 108 (A): 0.645 -0.060 ----- 0.656 0.151 0.806 RESID 109 (T): 0.986 -0.170 -0.051 1.340 0.104 0.730 RESID 110 (K): 3.460 -0.147 2.185 1.405 -0.318 -0.284 RESID 111 (L): 1.644 -0.437 0.459 0.791 -0.959 1.223 RESID 112 (K): 1.325 0.197 2.850 0.526 0.381 0.036 RESID 113 (S): 3.332 0.140 -0.818 0.635 -0.215 0.208 RESID 114 (E): 2.403 0.064 -0.251 -0.270 -1.197 -0.594 RESID 115 (G): -0.594 ----- 0.439 0.913 ----- 0.216 RESID 116 (V): 0.985 -0.237 0.934 0.711 -1.038 0.319 RESID 117 (N): -0.175 -0.127 -0.140 0.754 -0.616 0.500 RESID 118 (V): 2.318 0.353 -0.713 -1.065 -0.175 -0.214 RESID 119 (Q): 3.873 -0.014 -0.145 0.032 -0.620 0.339 RESID 120 (I): -2.872 0.153 0.006 1.141 3.392 0.127 RESID 121 (E): 0.832 -0.008 1.072 0.804 -1.193 0.233 RESID 122 (L): 5.879 -0.066 0.191 0.437 -2.669 0.263 RESID 123 (S): -0.731 -0.091 0.609 0.495 1.696 -0.248 RESID 124 (G): 1.843 ----- 0.584 -0.240 ----- 0.911 RESID 125 (A): 1.669 -0.266 1.142 0.058 -0.718 -0.141 RESID 126 (E): 1.079 -0.237 1.056 1.262 -0.394 0.472 RESID 127 (Q): 1.390 -0.235 0.243 0.178 -0.239 -0.045 RESID 128 (Q): 1.365 -0.091 ----- -0.485 0.139 -0.262 RESID 129 (P): ----- -0.076 -1.333 0.959 -0.398 ----- DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 117 Average Difference: -0.072 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 133 Average Difference: 0.083 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.815 ppm Count: 69 Average Difference: -0.435 +/- 1.775 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 120 Average Difference: -0.296 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 108 Average Difference: 0.137 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 118 Average Difference: -0.062 +/- 0.468 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 120.355 1.841 RESID 2 (E): HA 4.235 4.235 5.106 -0.871 RESID 2 (E): C 175.712 175.712 174.759 0.953 RESID 2 (E): CA 56.632 56.632 55.459 1.173 RESID 2 (E): CB 29.971 29.971 31.592 -1.621 RESID 2 (E): H 8.617 8.617 8.701 -0.084 RESID 3 (S): N 116.623 116.623 114.617 2.006 RESID 3 (S): HA 4.597 4.597 4.704 -0.107 RESID 3 (S): C 174.294 174.294 172.889 1.405 RESID 3 (S): CA 58.386 58.386 57.821 0.565 RESID 3 (S): CB 64.039 64.039 64.228 -0.189 RESID 3 (S): H 8.305 8.305 8.411 -0.106 RESID 4 (V): N 121.759 121.759 127.292 -5.533 RESID 4 (V): HA 4.309 4.309 4.277 0.032 RESID 4 (V): C 176.177 176.177 174.950 1.227 RESID 4 (V): CA 61.709 61.709 61.937 -0.228 RESID 4 (V): CB 33.355 33.355 32.305 1.050 RESID 4 (V): H 8.303 8.303 8.448 -0.145 RESID 5 (T): N 118.335 118.335 120.409 -2.074 RESID 5 (T): HA 4.592 4.592 4.533 0.059 RESID 5 (T): C 173.579 173.579 173.449 0.130 RESID 5 (T): CA 62.022 62.022 61.806 0.216 RESID 5 (T): CB 70.047 70.047 69.692 0.355 RESID 5 (T): H 8.319 8.319 8.208 0.111 RESID 6 (M): N 123.858 123.858 122.906 0.952 RESID 6 (M): CA 57.260 57.260 54.779 2.482 RESID 6 (M): CB 33.780 33.780 35.264 -1.484 RESID 6 (M): H 8.035 8.035 8.364 -0.329 RESID 7 (D): HA 4.497 4.497 5.456 -0.959 RESID 7 (D): CA 55.150 55.150 54.102 1.048 RESID 7 (D): CB 41.264 41.264 42.328 -1.065 RESID 8 (G): N 114.130 114.130 107.329 6.801 RESID 8 (G): CA 45.613 45.613 44.508 1.105 RESID 8 (G): H 8.386 8.386 9.060 -0.674 RESID 9 (K): N 120.803 120.803 119.688 1.115 RESID 9 (K): HA 4.344 4.344 4.544 -0.200 RESID 9 (K): H 8.021 8.021 8.432 -0.411 RESID 10 (Q): N 120.522 120.522 121.347 -0.825 RESID 10 (Q): HA 4.467 4.467 4.610 -0.143 RESID 10 (Q): CA 55.281 55.281 56.030 -0.749 RESID 10 (Q): CB 30.410 30.410 30.303 0.107 RESID 10 (Q): H 8.246 8.246 8.701 -0.455 RESID 11 (Y): N 121.213 121.213 121.673 -0.460 RESID 11 (Y): HA 4.299 4.299 4.789 -0.490 RESID 11 (Y): CA 56.949 56.949 56.738 0.211 RESID 11 (Y): CB 43.274 43.274 39.266 4.008 RESID 11 (Y): H 8.873 8.873 8.071 0.802 RESID 12 (S): N 117.406 117.406 121.027 -3.621 RESID 12 (S): HA 4.715 4.715 4.773 -0.058 RESID 12 (S): CA 57.374 57.374 57.889 -0.515 RESID 12 (S): CB 63.946 63.946 62.925 1.021 RESID 12 (S): H 9.047 9.047 8.779 0.268 RESID 13 (T): N 112.091 112.091 122.046 -9.955 RESID 13 (T): HA 4.929 4.929 4.598 0.331 RESID 13 (T): CA 60.716 60.716 62.029 -1.313 RESID 13 (T): CB 71.808 71.808 70.618 1.190 RESID 13 (T): H 8.235 8.235 8.478 -0.243 RESID 14 (I): N 120.891 120.891 124.773 -3.882 RESID 14 (I): H 9.108 9.108 8.478 0.630 RESID 15 (E): N 127.598 127.598 127.770 -0.172 RESID 15 (E): H 8.300 8.300 8.721 -0.421 RESID 16 (V): N 126.224 126.224 120.003 6.221 RESID 16 (V): HA 4.284 4.284 4.388 -0.104 RESID 16 (V): CA 61.835 61.835 60.919 0.916 RESID 16 (V): CB 34.896 34.896 32.490 2.405 RESID 16 (V): H 9.320 9.320 8.541 0.779 RESID 17 (N): N 123.394 123.394 125.661 -2.267 RESID 17 (N): HA 5.164 5.164 4.375 0.789 RESID 17 (N): CA 53.549 53.549 53.765 -0.216 RESID 17 (N): CB 37.215 37.215 37.768 -0.553 RESID 17 (N): H 9.310 9.310 9.188 0.122 RESID 18 (G): H 9.024 9.024 8.208 0.816 RESID 19 (Q): N 119.994 119.994 118.758 1.236 RESID 19 (Q): H 7.990 7.990 7.660 0.330 RESID 20 (T): N 117.472 117.472 120.934 -3.462 RESID 20 (T): HA 4.384 4.384 4.629 -0.245 RESID 20 (T): CA 63.334 63.334 61.833 1.501 RESID 20 (T): CB 69.401 69.401 69.009 0.392 RESID 20 (T): H 8.401 8.401 8.716 -0.315 RESID 21 (Y): N 126.847 126.847 125.934 0.913 RESID 21 (Y): HA 4.162 4.162 4.732 -0.570 RESID 21 (Y): CA 57.487 57.487 57.172 0.315 RESID 21 (Y): CB 43.330 43.330 39.097 4.233 RESID 21 (Y): H 9.367 9.367 8.429 0.938 RESID 22 (L): N 118.537 118.537 128.003 -9.466 RESID 22 (L): HA 4.192 4.192 4.853 -0.660 RESID 22 (L): CA 56.922 56.922 54.419 2.503 RESID 22 (L): CB 43.212 43.212 42.764 0.448 RESID 22 (L): H 9.060 9.060 8.491 0.569 RESID 24 (P): HA 4.391 4.391 4.466 -0.075 RESID 24 (P): CA 63.334 63.334 63.075 0.259 RESID 24 (P): CB 32.140 32.140 32.227 -0.087 RESID 25 (D): N 121.554 121.554 122.389 -0.835 RESID 25 (D): HA 4.592 4.592 4.703 -0.111 RESID 25 (D): CA 54.308 54.308 53.727 0.581 RESID 25 (D): CB 41.087 41.087 41.517 -0.430 RESID 25 (D): H 8.324 8.324 8.546 -0.222 RESID 26 (N): HA 4.739 4.739 4.944 -0.205 RESID 26 (N): CA 52.656 52.656 52.840 -0.184 RESID 26 (N): CB 39.132 39.132 39.788 -0.656 RESID 27 (G): N 109.206 109.206 109.662 -0.456 RESID 27 (G): CA 45.414 45.414 44.615 0.799 RESID 27 (G): H 8.494 8.494 8.413 0.081 RESID 28 (S): N 116.238 116.238 116.820 -0.582 RESID 28 (S): HA 4.384 4.384 5.182 -0.798 RESID 28 (S): CA 60.226 60.226 57.408 2.818 RESID 28 (S): CB 63.818 63.818 65.667 -1.849 RESID 28 (S): H 8.372 8.372 8.716 -0.344 RESID 29 (K): N 121.905 121.905 121.735 0.170 RESID 29 (K): HA 4.331 4.331 4.608 -0.277 RESID 29 (K): CA 56.353 56.353 55.605 0.748 RESID 29 (K): CB 33.347 33.347 33.599 -0.252 RESID 29 (K): H 8.027 8.027 8.398 -0.371 RESID 30 (K): N 122.663 122.663 121.556 1.107 RESID 30 (K): HA 4.294 4.294 4.536 -0.242 RESID 30 (K): CA 56.214 56.214 56.792 -0.578 RESID 30 (K): CB 33.171 33.171 33.363 -0.192 RESID 30 (K): H 8.223 8.223 8.587 -0.364 RESID 31 (R): N 123.469 123.469 122.489 0.980 RESID 31 (R): HA 4.355 4.355 4.688 -0.333 RESID 31 (R): CA 56.295 56.295 55.654 0.641 RESID 31 (R): CB 31.854 31.854 31.383 0.471 RESID 31 (R): H 8.404 8.404 8.552 -0.148 RESID 32 (V): N 122.456 122.456 120.878 1.578 RESID 32 (V): HA 4.243 4.243 4.833 -0.590 RESID 32 (V): CA 62.316 62.316 61.858 0.458 RESID 32 (V): CB 32.863 32.863 33.966 -1.103 RESID 32 (V): H 8.214 8.214 9.129 -0.915 RESID 33 (A): N 127.685 127.685 129.858 -2.173 RESID 33 (A): HA 4.302 4.302 4.960 -0.658 RESID 33 (A): CA 52.617 52.617 51.954 0.663 RESID 33 (A): CB 19.308 19.308 20.760 -1.452 RESID 33 (A): H 8.374 8.374 8.422 -0.048 RESID 34 (R): N 119.922 119.922 119.348 0.574 RESID 34 (R): HA 4.323 4.323 4.532 -0.209 RESID 34 (R): CA 56.820 56.820 55.940 0.880 RESID 34 (R): CB 30.160 30.160 31.240 -1.080 RESID 34 (R): H 8.652 8.652 8.206 0.446 RESID 35 (S): N 116.881 116.881 119.038 -2.157 RESID 35 (S): HA 4.543 4.543 4.652 -0.109 RESID 35 (S): CA 58.440 58.440 58.331 0.109 RESID 35 (S): CB 64.094 64.094 64.292 -0.198 RESID 35 (S): H 8.359 8.359 8.794 -0.435 RESID 36 (L): N 124.595 124.595 126.606 -2.011 RESID 36 (L): HA 4.373 4.373 4.726 -0.353 RESID 36 (L): CA 55.594 55.594 54.867 0.727 RESID 36 (L): CB 42.278 42.278 43.267 -0.989 RESID 36 (L): H 8.546 8.546 8.572 -0.026 RESID 37 (D): N 119.422 119.422 123.154 -3.732 RESID 37 (D): HA 4.592 4.592 5.125 -0.533 RESID 37 (D): CA 54.308 54.308 53.557 0.751 RESID 37 (D): CB 41.182 41.182 42.756 -1.574 RESID 37 (D): H 8.186 8.186 8.612 -0.426 RESID 38 (S): N 116.413 116.413 117.737 -1.324 RESID 38 (S): HA 4.450 4.450 4.707 -0.257 RESID 38 (S): CA 58.499 58.499 59.118 -0.619 RESID 38 (S): CB 63.818 63.818 63.513 0.305 RESID 38 (S): H 8.177 8.177 8.720 -0.543 RESID 39 (K): N 123.095 123.095 123.932 -0.837 RESID 39 (K): HA 4.337 4.337 4.617 -0.280 RESID 39 (K): CA 56.679 56.679 56.327 0.353 RESID 39 (K): CB 32.232 32.232 33.548 -1.316 RESID 39 (K): H 8.379 8.379 8.390 -0.011 RESID 40 (V): N 122.475 122.475 121.094 1.381 RESID 40 (V): HA 4.388 4.388 4.231 0.157 RESID 40 (V): CA 60.161 60.161 60.841 -0.680 RESID 40 (V): CB 32.615 32.615 33.186 -0.571 RESID 40 (V): H 8.069 8.069 8.475 -0.406 RESID 41 (P): HA 4.421 4.421 4.601 -0.180 RESID 41 (P): CA 62.758 62.758 63.326 -0.568 RESID 41 (P): CB 32.307 32.307 31.772 0.535 RESID 42 (Q): N 121.230 121.230 120.937 0.293 RESID 42 (Q): HA 4.279 4.279 4.490 -0.211 RESID 42 (Q): CA 56.028 56.028 55.474 0.554 RESID 42 (Q): CB 29.719 29.719 30.251 -0.532 RESID 42 (Q): H 8.482 8.482 8.534 -0.052 RESID 43 (Q): N 121.831 121.831 123.447 -1.616 RESID 43 (Q): HA 4.389 4.389 4.636 -0.247 RESID 43 (Q): CA 55.924 55.924 56.208 -0.284 RESID 43 (Q): CB 29.529 29.529 30.873 -1.344 RESID 43 (Q): H 8.506 8.506 9.177 -0.671 RESID 44 (T): N 116.251 116.251 116.317 -0.066 RESID 44 (T): HA 4.302 4.302 5.002 -0.700 RESID 44 (T): CA 61.922 61.922 61.001 0.921 RESID 44 (T): CB 69.811 69.811 71.442 -1.631 RESID 44 (T): H 8.231 8.231 8.505 -0.274 RESID 45 (L): N 125.046 125.046 123.453 1.593 RESID 45 (L): HA 4.498 4.498 4.695 -0.197 RESID 45 (L): CA 55.107 55.107 54.537 0.570 RESID 45 (L): CB 42.812 42.812 43.366 -0.554 RESID 45 (L): H 8.257 8.257 8.973 -0.716 RESID 46 (R): N 120.522 120.522 124.485 -3.963 RESID 46 (R): HA 4.233 4.233 4.605 -0.372 RESID 46 (R): CA 56.464 56.464 55.362 1.102 RESID 46 (R): CB 29.971 29.971 31.355 -1.384 RESID 46 (R): H 8.007 8.007 8.427 -0.420 RESID 47 (R): N 121.010 121.010 120.761 0.249 RESID 47 (R): H 8.324 8.324 8.554 -0.230 RESID 48 (G): CA 45.340 45.340 44.633 0.707 RESID 49 (D): N 120.513 120.513 120.289 0.224 RESID 49 (D): HA 4.619 4.619 4.787 -0.168 RESID 49 (D): CA 54.330 54.330 53.296 1.034 RESID 49 (D): CB 41.163 41.163 42.160 -0.997 RESID 49 (D): H 8.225 8.225 7.880 0.345 RESID 50 (V): N 119.718 119.718 123.173 -3.455 RESID 50 (V): HA 4.072 4.072 4.315 -0.243 RESID 50 (V): CA 62.402 62.402 61.847 0.555 RESID 50 (V): CB 32.794 32.794 33.181 -0.388 RESID 50 (V): H 8.024 8.024 8.494 -0.470 RESID 51 (L): N 125.249 125.249 126.495 -1.246 RESID 51 (L): HA 4.346 4.346 4.709 -0.363 RESID 51 (L): CA 55.370 55.370 55.132 0.238 RESID 51 (L): CB 42.379 42.379 42.615 -0.236 RESID 51 (L): H 8.305 8.305 8.372 -0.067 RESID 52 (M): HA 4.458 4.458 4.717 -0.259 RESID 52 (M): CA 55.417 55.417 55.042 0.374 RESID 52 (M): CB 32.264 32.264 34.438 -2.174 RESID 53 (Q): N 121.447 121.447 121.243 0.204 RESID 53 (Q): HA 4.307 4.307 4.523 -0.216 RESID 53 (Q): CA 56.214 56.214 56.650 -0.436 RESID 53 (Q): CB 29.697 29.697 29.789 -0.092 RESID 53 (Q): H 8.373 8.373 8.937 -0.564 RESID 54 (G): N 110.484 110.484 109.285 1.199 RESID 54 (G): CA 45.250 45.250 44.812 0.438 RESID 54 (G): H 8.456 8.456 8.699 -0.243 RESID 55 (A): N 123.673 123.673 123.815 -0.142 RESID 55 (A): HA 4.307 4.307 4.742 -0.435 RESID 55 (A): C 177.397 177.397 176.482 0.915 RESID 55 (A): CA 52.617 52.617 52.052 0.565 RESID 55 (A): CB 19.308 19.308 19.285 0.023 RESID 55 (A): H 8.113 8.113 8.186 -0.073 RESID 56 (A): N 123.295 123.295 125.037 -1.742 RESID 56 (A): HA 4.303 4.303 4.480 -0.177 RESID 56 (A): C 177.446 177.446 175.621 1.825 RESID 56 (A): CA 52.433 52.433 51.953 0.480 RESID 56 (A): CB 19.308 19.308 20.162 -0.854 RESID 56 (A): H 8.297 8.297 8.354 -0.057 RESID 57 (S): N 116.534 116.534 118.076 -1.542 RESID 57 (S): HA 4.737 4.737 4.613 0.124 RESID 57 (S): CA 56.332 56.332 57.407 -1.075 RESID 57 (S): CB 63.567 63.567 63.377 0.190 RESID 57 (S): H 8.258 8.258 8.397 -0.139 RESID 58 (P): HA 4.402 4.402 4.615 -0.213 RESID 58 (P): C 176.874 176.874 176.060 0.814 RESID 58 (P): CA 63.357 63.357 63.456 -0.099 RESID 58 (P): CB 32.035 32.035 32.343 -0.308 RESID 59 (E): N 120.545 120.545 121.083 -0.538 RESID 59 (E): HA 4.236 4.236 4.733 -0.497 RESID 59 (E): C 176.383 176.383 174.969 1.414 RESID 59 (E): CA 56.575 56.575 55.892 0.683 RESID 59 (E): CB 30.103 30.103 30.851 -0.748 RESID 59 (E): H 8.556 8.556 8.566 -0.010 RESID 60 (L): N 122.946 122.946 120.143 2.803 RESID 60 (L): HA 4.444 4.444 4.777 -0.333 RESID 60 (L): C 177.201 177.201 175.600 1.601 RESID 60 (L): CA 55.120 55.120 55.092 0.028 RESID 60 (L): CB 42.288 42.288 43.990 -1.702 RESID 60 (L): H 8.205 8.205 8.574 -0.369 RESID 61 (T): N 115.168 115.168 116.516 -1.348 RESID 61 (T): HA 4.380 4.380 4.503 -0.123 RESID 61 (T): C 174.201 174.201 173.020 1.181 RESID 61 (T): CA 61.792 61.792 62.850 -1.058 RESID 61 (T): CB 69.770 69.770 69.566 0.204 RESID 61 (T): H 8.149 8.149 8.366 -0.217 RESID 62 (V): N 121.650 121.650 127.360 -5.710 RESID 62 (V): HA 4.319 4.319 4.486 -0.167 RESID 62 (V): C 175.921 175.921 174.212 1.709 RESID 62 (V): CA 61.709 61.709 60.787 0.922 RESID 62 (V): CB 33.355 33.355 35.532 -2.177 RESID 62 (V): H 8.091 8.091 8.181 -0.090 RESID 63 (S): N 120.076 120.076 118.931 1.145 RESID 63 (S): HA 4.542 4.542 4.578 -0.036 RESID 63 (S): C 174.254 174.254 173.205 1.049 RESID 63 (S): CA 58.375 58.375 58.056 0.319 RESID 63 (S): CB 64.196 64.196 64.939 -0.743 RESID 63 (S): H 8.524 8.524 8.417 0.107 RESID 64 (G): N 109.912 109.912 109.916 -0.004 RESID 64 (G): CA 45.384 45.384 46.024 -0.640 RESID 64 (G): H 8.255 8.255 8.459 -0.204 RESID 65 (T): N 114.200 114.200 116.251 -2.051 RESID 65 (T): HA 4.929 4.929 5.200 -0.271 RESID 65 (T): CA 60.826 60.826 61.805 -0.979 RESID 65 (T): CB 71.805 71.805 72.477 -0.672 RESID 65 (T): H 8.468 8.468 8.299 0.169 RESID 66 (L): N 122.673 122.673 123.180 -0.507 RESID 66 (L): HA 4.921 4.921 4.851 0.070 RESID 66 (L): C 174.364 174.364 174.316 0.048 RESID 66 (L): CA 53.410 53.410 54.000 -0.590 RESID 66 (L): CB 44.450 44.450 46.005 -1.556 RESID 66 (L): H 9.054 9.054 8.952 0.102 RESID 67 (L): N 124.219 124.219 126.189 -1.970 RESID 67 (L): HA 5.208 5.208 4.942 0.266 RESID 67 (L): C 177.107 177.107 175.810 1.297 RESID 67 (L): CA 53.773 53.773 53.940 -0.167 RESID 67 (L): CB 42.206 42.206 41.537 0.669 RESID 67 (L): H 8.927 8.927 9.089 -0.162 RESID 68 (V): N 121.113 121.113 124.869 -3.756 RESID 68 (V): HA 4.856 4.856 4.330 0.526 RESID 68 (V): C 174.079 174.079 174.386 -0.307 RESID 68 (V): CA 59.858 59.858 60.407 -0.549 RESID 68 (V): CB 35.015 35.015 35.215 -0.200 RESID 68 (V): H 9.345 9.345 8.814 0.531 RESID 69 (E): N 127.682 127.682 130.928 -3.246 RESID 69 (E): HA 4.899 4.899 4.642 0.257 RESID 69 (E): C 173.485 173.485 174.944 -1.459 RESID 69 (E): CA 55.347 55.347 56.416 -1.069 RESID 69 (E): CB 28.971 28.971 28.830 0.141 RESID 69 (E): H 8.110 8.110 8.503 -0.393 RESID 70 (A): N 130.042 130.042 128.173 1.869 RESID 70 (A): HA 4.564 4.564 4.452 0.112 RESID 70 (A): C 174.853 174.853 175.435 -0.582 RESID 70 (A): CA 51.704 51.704 51.390 0.314 RESID 70 (A): CB 21.431 21.431 20.869 0.562 RESID 70 (A): H 7.991 7.991 7.727 0.264 RESID 71 (D): N 117.021 117.021 118.457 -1.436 RESID 71 (D): HA 4.580 4.580 4.688 -0.108 RESID 71 (D): C 175.160 175.160 177.025 -1.865 RESID 71 (D): CA 53.043 53.043 53.992 -0.949 RESID 71 (D): CB 40.922 40.922 42.205 -1.283 RESID 71 (D): H 8.025 8.025 8.296 -0.271 RESID 72 (D): N 119.867 119.867 121.022 -1.155 RESID 72 (D): HA 4.123 4.123 3.611 0.512 RESID 72 (D): C 177.598 177.598 177.483 0.115 RESID 72 (D): CA 58.457 58.457 57.463 0.994 RESID 72 (D): CB 39.989 39.989 40.408 -0.419 RESID 72 (D): H 8.644 8.644 8.633 0.011 RESID 73 (A): N 120.735 120.735 120.908 -0.173 RESID 73 (A): HA 3.952 3.952 4.085 -0.133 RESID 73 (A): C 181.711 181.711 180.071 1.640 RESID 73 (A): CA 55.357 55.357 54.877 0.480 RESID 73 (A): CB 17.821 17.821 18.227 -0.406 RESID 73 (A): H 8.212 8.212 8.258 -0.046 RESID 74 (S): N 116.971 116.971 113.984 2.987 RESID 74 (S): HA 4.207 4.207 4.257 -0.050 RESID 74 (S): C 176.918 176.918 176.252 0.666 RESID 74 (S): CA 61.632 61.632 60.157 1.475 RESID 74 (S): CB 62.233 62.233 62.819 -0.585 RESID 74 (S): H 8.376 8.376 7.373 1.003 RESID 75 (A): N 124.844 124.844 124.884 -0.040 RESID 75 (A): HA 3.822 3.822 3.764 0.058 RESID 75 (A): C 179.160 179.160 179.044 0.116 RESID 75 (A): CA 55.301 55.301 55.421 -0.120 RESID 75 (A): CB 18.512 18.512 17.699 0.813 RESID 75 (A): H 9.121 9.121 7.718 1.403 RESID 76 (K): N 117.821 117.821 117.862 -0.041 RESID 76 (K): HA 3.805 3.805 3.971 -0.166 RESID 76 (K): C 179.175 179.175 178.513 0.662 RESID 76 (K): CA 60.138 60.138 59.356 0.782 RESID 76 (K): CB 32.362 32.362 31.792 0.570 RESID 76 (K): H 8.306 8.306 7.709 0.597 RESID 77 (A): N 122.703 122.703 121.836 0.867 RESID 77 (A): HA 4.190 4.190 4.110 0.080 RESID 77 (A): C 180.868 180.868 179.952 0.916 RESID 77 (A): CA 55.152 55.152 54.682 0.470 RESID 77 (A): CB 17.832 17.832 18.233 -0.401 RESID 77 (A): H 7.584 7.584 7.420 0.164 RESID 78 (L): N 120.574 120.574 118.381 2.193 RESID 78 (L): HA 4.036 4.036 4.096 -0.060 RESID 78 (L): C 178.870 178.870 179.234 -0.364 RESID 78 (L): CA 57.888 57.888 57.114 0.775 RESID 78 (L): CB 42.479 42.479 41.883 0.596 RESID 78 (L): H 8.338 8.338 7.952 0.386 RESID 79 (A): N 121.156 121.156 121.524 -0.368 RESID 79 (A): HA 3.895 3.895 4.097 -0.202 RESID 79 (A): C 179.393 179.393 179.082 0.311 RESID 79 (A): CA 55.760 55.760 55.391 0.369 RESID 79 (A): CB 17.256 17.256 18.405 -1.149 RESID 79 (A): H 8.491 8.491 8.645 -0.154 RESID 80 (T): N 114.097 114.097 111.893 2.204 RESID 80 (T): HA 4.048 4.048 4.266 -0.218 RESID 80 (T): C 177.034 177.034 176.396 0.638 RESID 80 (T): CA 66.139 66.139 65.271 0.868 RESID 80 (T): CB 69.243 69.243 69.077 0.166 RESID 80 (T): H 8.111 8.111 7.846 0.265 RESID 81 (R): N 121.321 121.321 120.679 0.642 RESID 81 (R): HA 3.943 3.943 4.181 -0.238 RESID 81 (R): C 177.546 177.546 178.037 -0.491 RESID 81 (R): CA 59.040 59.040 58.279 0.761 RESID 81 (R): CB 30.723 30.723 30.366 0.357 RESID 81 (R): H 7.893 7.893 7.620 0.273 RESID 82 (H): N 113.320 113.320 114.951 -1.631 RESID 82 (H): HA 4.709 4.709 4.460 0.249 RESID 82 (H): C 174.918 174.918 175.570 -0.652 RESID 82 (H): CA 56.162 56.162 57.000 -0.838 RESID 82 (H): CB 31.508 31.508 30.281 1.227 RESID 82 (H): H 7.684 7.684 7.903 -0.219 RESID 83 (G): N 109.763 109.763 105.249 4.514 RESID 83 (G): C 174.866 174.866 174.156 0.710 RESID 83 (G): CA 47.277 47.277 44.956 2.321 RESID 83 (G): H 7.707 7.707 7.646 0.061 RESID 84 (L): N 119.225 119.225 119.312 -0.087 RESID 84 (L): HA 4.834 4.834 4.578 0.256 RESID 84 (L): C 174.880 174.880 176.274 -1.394 RESID 84 (L): CA 52.869 52.869 54.002 -1.133 RESID 84 (L): CB 45.083 45.083 42.685 2.398 RESID 84 (L): H 8.672 8.672 7.313 1.359 RESID 85 (N): N 117.042 117.042 117.013 0.029 RESID 85 (N): HA 5.168 5.168 4.903 0.265 RESID 85 (N): C 175.212 175.212 174.147 1.065 RESID 85 (N): CA 51.858 51.858 51.900 -0.042 RESID 85 (N): CB 40.882 40.882 40.302 0.580 RESID 85 (N): H 8.955 8.955 8.430 0.525 RESID 86 (F): N 126.957 126.957 126.754 0.203 RESID 86 (F): HA 4.441 4.441 4.442 -0.001 RESID 86 (F): C 173.744 173.744 174.888 -1.144 RESID 86 (F): CA 58.606 58.606 57.993 0.613 RESID 86 (F): CB 39.064 39.064 39.202 -0.138 RESID 86 (F): H 9.221 9.221 8.976 0.245 RESID 87 (K): N 129.305 129.305 128.119 1.186 RESID 87 (K): HA 4.351 4.351 4.153 0.198 RESID 87 (K): C 175.203 175.203 175.849 -0.646 RESID 87 (K): CA 56.697 56.697 56.756 -0.059 RESID 87 (K): CB 33.574 33.574 33.812 -0.238 RESID 87 (K): H 8.397 8.397 8.712 -0.315 RESID 88 (Q): N 110.785 110.785 114.809 -4.024 RESID 88 (Q): HA 4.391 4.391 4.241 0.150 RESID 88 (Q): C 185.308 185.308 173.627 11.681 RESID 88 (Q): CA 54.753 54.753 55.064 -0.311 RESID 88 (Q): H 6.855 6.855 7.831 -0.976 RESID 89 (S): N 113.927 113.927 114.502 -0.575 RESID 89 (S): HA 5.298 5.298 5.670 -0.372 RESID 89 (S): C 173.757 173.757 173.894 -0.137 RESID 89 (S): CA 56.776 56.776 56.942 -0.166 RESID 89 (S): CB 67.417 67.417 65.844 1.573 RESID 89 (S): H 8.718 8.718 8.485 0.233 RESID 90 (S): N 114.246 114.246 118.570 -4.324 RESID 90 (S): HA 4.597 4.597 4.749 -0.152 RESID 90 (S): CA 58.356 58.356 57.653 0.703 RESID 90 (S): CB 63.952 63.952 62.908 1.044 RESID 90 (S): H 8.479 8.479 8.307 0.172 RESID 91 (G): N 116.101 116.101 116.773 -0.672 RESID 91 (G): C 174.853 174.853 174.779 0.074 RESID 91 (G): CA 47.155 47.155 45.141 2.014 RESID 91 (G): H 8.490 8.490 8.650 -0.160 RESID 92 (G): N 107.199 107.199 108.673 -1.474 RESID 92 (G): CA 44.666 44.666 45.105 -0.439 RESID 92 (G): H 8.914 8.914 7.899 1.015 RESID 93 (I): N 118.958 118.958 116.759 2.199 RESID 93 (I): HA 4.738 4.738 4.932 -0.194 RESID 93 (I): C 175.050 175.050 173.348 1.702 RESID 93 (I): CA 58.535 58.535 58.947 -0.412 RESID 93 (I): CB 38.109 38.109 41.413 -3.304 RESID 93 (I): H 7.540 7.540 7.572 -0.032 RESID 94 (A): N 131.032 131.032 127.804 3.228 RESID 94 (A): HA 4.728 4.728 5.296 -0.568 RESID 94 (A): C 174.512 174.512 177.520 -3.008 RESID 94 (A): CA 50.438 50.438 49.961 0.477 RESID 94 (A): CB 21.812 21.812 19.957 1.855 RESID 94 (A): H 9.561 9.561 9.043 0.518 RESID 95 (L): N 123.066 123.066 124.532 -1.466 RESID 95 (L): HA 4.963 4.963 4.957 0.006 RESID 95 (L): C 174.922 174.922 176.069 -1.147 RESID 95 (L): CA 54.515 54.515 54.474 0.041 RESID 95 (L): CB 43.205 43.205 40.550 2.655 RESID 95 (L): H 8.641 8.641 8.478 0.163 RESID 96 (L): N 124.843 124.843 124.711 0.132 RESID 96 (L): HA 5.171 5.171 4.980 0.191 RESID 96 (L): C 175.059 175.059 177.080 -2.021 RESID 96 (L): CA 52.639 52.639 53.647 -1.008 RESID 96 (L): CB 44.269 44.269 43.029 1.240 RESID 96 (L): H 9.235 9.235 9.038 0.197 RESID 97 (E): N 121.306 121.306 120.720 0.586 RESID 97 (E): HA 4.859 4.859 4.673 0.186 RESID 97 (E): C 175.343 175.343 175.518 -0.175 RESID 97 (E): CA 55.091 55.091 54.895 0.196 RESID 97 (E): CB 33.415 33.415 30.767 2.648 RESID 97 (E): H 9.113 9.113 8.473 0.640 RESID 98 (A): N 126.658 126.658 128.447 -1.789 RESID 98 (A): HA 4.774 4.774 4.323 0.451 RESID 98 (A): C 176.880 176.880 177.369 -0.489 RESID 98 (A): CA 50.595 50.595 51.457 -0.862 RESID 98 (A): CB 21.383 21.383 19.550 1.833 RESID 98 (A): H 8.731 8.731 8.561 0.170 RESID 99 (K): N 121.674 121.674 122.564 -0.890 RESID 99 (K): H 8.636 8.636 8.266 0.370 RESID 100 (P): HA 4.462 4.462 4.202 0.260 RESID 100 (P): CA 63.488 63.488 63.577 -0.089 RESID 100 (P): CB 32.186 32.186 31.066 1.120 RESID 101 (G): N 110.695 110.695 114.629 -3.934 RESID 101 (G): C 174.676 174.676 174.469 0.207 RESID 101 (G): CA 45.183 45.183 44.906 0.277 RESID 101 (G): H 8.709 8.709 8.759 -0.050 RESID 102 (T): N 116.771 116.771 118.333 -1.562 RESID 102 (T): HA 4.134 4.134 4.356 -0.222 RESID 102 (T): CA 62.998 62.998 62.716 0.282 RESID 102 (T): CB 69.736 69.736 69.511 0.225 RESID 102 (T): H 7.652 7.652 7.554 0.098 RESID 103 (D): N 125.950 125.950 127.927 -1.977 RESID 103 (D): HA 4.704 4.704 4.855 -0.151 RESID 103 (D): C 175.907 175.907 177.130 -1.223 RESID 103 (D): CA 52.747 52.747 53.861 -1.114 RESID 103 (D): CB 39.987 39.987 39.204 0.783 RESID 103 (D): H 8.849 8.849 8.683 0.166 RESID 104 (L): N 127.195 127.195 119.409 7.786 RESID 104 (L): HA 3.871 3.871 3.881 -0.010 RESID 104 (L): C 178.528 178.528 177.944 0.584 RESID 104 (L): CA 57.428 57.428 58.115 -0.687 RESID 104 (L): CB 42.182 42.182 41.368 0.814 RESID 104 (L): H 8.464 8.464 7.444 1.020 RESID 105 (N): N 116.748 116.748 117.228 -0.480 RESID 105 (N): HA 4.337 4.337 4.305 0.032 RESID 105 (N): C 177.999 177.999 176.895 1.104 RESID 105 (N): CA 56.542 56.542 56.676 -0.134 RESID 105 (N): CB 38.225 38.225 38.063 0.162 RESID 105 (N): H 8.225 8.225 8.425 -0.200 RESID 106 (A): N 123.704 123.704 121.403 2.301 RESID 106 (A): HA 4.086 4.086 4.165 -0.079 RESID 106 (A): C 181.021 181.021 179.096 1.925 RESID 106 (A): CA 54.884 54.884 54.148 0.736 RESID 106 (A): CB 17.983 17.983 18.558 -0.575 RESID 106 (A): H 7.810 7.810 7.450 0.360 RESID 107 (I): N 118.676 118.676 119.491 -0.815 RESID 107 (I): HA 3.654 3.654 3.499 0.155 RESID 107 (I): C 177.324 177.324 178.256 -0.932 RESID 107 (I): CA 63.835 63.835 64.898 -1.063 RESID 107 (I): CB 37.607 37.607 37.464 0.143 RESID 107 (I): H 7.582 7.582 7.396 0.186 RESID 108 (A): N 122.550 122.550 121.896 0.654 RESID 108 (A): HA 3.801 3.801 3.924 -0.123 RESID 108 (A): CA 56.078 56.078 55.438 0.640 RESID 108 (A): CB 17.937 17.937 17.931 0.006 RESID 108 (A): H 8.551 8.551 7.785 0.766 RESID 109 (T): N 113.975 113.975 112.987 0.988 RESID 109 (T): HA 3.806 3.806 3.996 -0.190 RESID 109 (T): C 176.632 176.632 176.616 0.016 RESID 109 (T): CA 67.362 67.362 66.740 0.622 RESID 109 (T): CB 68.554 68.554 68.472 0.082 RESID 109 (T): H 8.197 8.197 7.681 0.516 RESID 110 (K): N 123.603 123.603 120.323 3.280 RESID 110 (K): HA 4.077 4.077 4.226 -0.149 RESID 110 (K): C 179.640 179.640 177.427 2.213 RESID 110 (K): CA 59.365 59.365 57.999 1.366 RESID 110 (K): CB 32.071 32.071 32.334 -0.263 RESID 110 (K): H 7.656 7.656 8.024 -0.368 RESID 111 (L): N 120.492 120.492 118.796 1.696 RESID 111 (L): HA 3.857 3.857 4.246 -0.389 RESID 111 (L): C 179.289 179.289 178.887 0.402 RESID 111 (L): CA 58.115 58.115 57.686 0.429 RESID 111 (L): CB 41.115 41.115 42.003 -0.888 RESID 111 (L): H 8.441 8.441 7.232 1.209 RESID 112 (K): N 120.305 120.305 118.301 2.004 RESID 112 (K): HA 4.441 4.441 4.217 0.224 RESID 112 (K): C 181.574 181.574 178.709 2.865 RESID 112 (K): CA 59.611 59.611 58.878 0.733 RESID 112 (K): CB 32.293 32.293 31.943 0.350 RESID 112 (K): H 8.452 8.452 8.246 0.206 RESID 113 (S): N 116.992 116.992 114.187 2.805 RESID 113 (S): HA 4.389 4.389 4.256 0.133 RESID 113 (S): C 175.200 175.200 175.941 -0.741 RESID 113 (S): CA 61.260 61.260 60.541 0.719 RESID 113 (S): CB 62.863 62.863 63.057 -0.194 RESID 113 (S): H 7.995 7.995 7.807 0.188 RESID 114 (E): N 120.677 120.677 118.858 1.819 RESID 114 (E): HA 4.431 4.431 4.392 0.039 RESID 114 (E): C 176.506 176.506 176.917 -0.411 RESID 114 (E): CA 56.312 56.312 56.487 -0.175 RESID 114 (E): CB 29.397 29.397 31.003 -1.606 RESID 114 (E): H 7.577 7.577 7.942 -0.365 RESID 115 (G): N 107.383 107.383 107.990 -0.607 RESID 115 (G): C 174.019 174.019 173.503 0.516 RESID 115 (G): CA 45.498 45.498 44.762 0.736 RESID 115 (G): H 7.947 7.947 7.686 0.261 RESID 116 (V): N 121.389 121.389 120.460 0.929 RESID 116 (V): HA 4.132 4.132 4.076 0.056 RESID 116 (V): C 175.092 175.092 174.761 0.331 RESID 116 (V): CA 61.077 61.077 61.525 -0.448 RESID 116 (V): CB 33.043 33.043 33.181 -0.139 RESID 116 (V): H 7.704 7.704 7.379 0.325 RESID 117 (N): N 125.670 125.670 127.001 -1.331 RESID 117 (N): HA 4.794 4.794 4.830 -0.036 RESID 117 (N): C 173.847 173.847 173.981 -0.134 RESID 117 (N): CA 53.204 53.204 53.616 -0.412 RESID 117 (N): CB 38.001 38.001 39.016 -1.015 RESID 117 (N): H 9.161 9.161 8.443 0.718 RESID 118 (V): N 121.648 121.648 118.748 2.900 RESID 118 (V): HA 5.273 5.273 5.066 0.207 RESID 118 (V): C 173.553 173.553 174.016 -0.463 RESID 118 (V): CA 58.505 58.505 59.115 -0.610 RESID 118 (V): CB 35.089 35.089 35.542 -0.453 RESID 118 (V): H 7.811 7.811 7.763 0.048 RESID 119 (Q): N 124.298 124.298 120.424 3.874 RESID 119 (Q): HA 4.653 4.653 4.631 0.022 RESID 119 (Q): C 174.263 174.263 174.186 0.077 RESID 119 (Q): CA 54.243 54.243 54.405 -0.162 RESID 119 (Q): CB 32.526 32.526 32.787 -0.261 RESID 119 (Q): H 8.746 8.746 8.194 0.552 RESID 120 (I): N 122.997 122.997 126.292 -3.295 RESID 120 (I): HA 4.448 4.448 4.256 0.192 RESID 120 (I): C 175.616 175.616 175.995 -0.379 RESID 120 (I): CA 60.957 60.957 59.854 1.103 RESID 120 (I): CB 39.930 39.930 36.124 3.806 RESID 120 (I): H 8.670 8.670 8.686 -0.016 RESID 121 (E): N 128.460 128.460 128.223 0.237 RESID 121 (E): HA 4.495 4.495 4.568 -0.073 RESID 121 (E): C 175.490 175.490 174.313 1.177 RESID 121 (E): CA 55.649 55.649 54.943 0.706 RESID 121 (E): CB 31.190 31.190 32.987 -1.797 RESID 121 (E): H 8.641 8.641 8.122 0.519 RESID 122 (L): N 126.756 126.756 119.589 7.167 RESID 122 (L): HA 4.579 4.579 4.720 -0.141 RESID 122 (L): C 177.291 177.291 176.386 0.905 RESID 122 (L): CA 54.512 54.512 54.034 0.478 RESID 122 (L): CB 42.422 42.422 44.757 -2.335 RESID 122 (L): H 8.642 8.642 8.501 0.141 RESID 123 (S): N 117.273 117.273 115.195 2.078 RESID 123 (S): HA 4.430 4.430 4.582 -0.152 RESID 123 (S): C 175.066 175.066 174.783 0.283 RESID 123 (S): CA 58.499 58.499 58.074 0.425 RESID 123 (S): CB 63.946 63.946 62.891 1.055 RESID 123 (S): H 8.496 8.496 8.894 -0.398 RESID 124 (G): N 111.280 111.280 108.506 2.774 RESID 124 (G): C 174.099 174.099 174.126 -0.027 RESID 124 (G): CA 45.379 45.379 45.142 0.237 RESID 124 (G): H 8.566 8.566 8.161 0.405 RESID 125 (A): N 123.586 123.586 121.729 1.857 RESID 125 (A): HA 4.307 4.307 4.799 -0.492 RESID 125 (A): C 177.915 177.915 178.249 -0.334 RESID 125 (A): CA 52.617 52.617 53.007 -0.390 RESID 125 (A): CB 19.308 19.308 19.810 -0.502 RESID 125 (A): H 8.158 8.158 8.267 -0.109 RESID 126 (E): N 120.076 120.076 119.265 0.811 RESID 126 (E): HA 4.351 4.351 4.458 -0.107 RESID 126 (E): C 176.544 176.544 176.030 0.514 RESID 126 (E): CA 56.883 56.883 55.488 1.395 RESID 126 (E): CB 30.610 30.610 30.594 0.016 RESID 126 (E): H 8.524 8.524 8.199 0.325 RESID 127 (Q): N 121.453 121.453 119.456 1.997 RESID 127 (Q): HA 4.307 4.307 4.535 -0.228 RESID 127 (Q): C 175.691 175.691 175.240 0.451 RESID 127 (Q): CA 55.580 55.580 55.185 0.395 RESID 127 (Q): CB 29.703 29.703 29.768 -0.065 RESID 127 (Q): H 8.356 8.356 7.996 0.360 RESID 128 (Q): N 122.570 122.570 119.981 2.589 RESID 128 (Q): HA 4.585 4.585 4.724 -0.139 RESID 128 (Q): CA 53.744 53.744 53.493 0.251 RESID 128 (Q): CB 28.864 28.864 30.233 -1.369 RESID 128 (Q): H 8.348 8.348 8.563 -0.215 RESID 129 (P): HA 4.401 4.401 4.616 -0.215 RESID 129 (P): C 175.988 175.988 177.175 -1.187 RESID 129 (P): CA 63.449 63.449 62.445 1.004 RESID 129 (P): CB 31.957 31.957 32.396 -0.439 N HA C CA CB H RESID 3 (S): 2.006 -0.107 1.405 0.565 -0.189 -0.106 RESID 4 (V): -5.533 0.032 1.227 -0.228 1.050 -0.145 RESID 5 (T): -2.074 0.059 0.130 0.216 0.355 0.111 RESID 6 (M): 0.952 ----- ----- 2.482 -1.484 -0.329 RESID 7 (D): ----- -0.959 ----- 1.048 -1.065 ----- RESID 8 (G): 6.801 ----- ----- 1.105 ----- -0.674 RESID 9 (K): 1.115 -0.200 ----- ----- ----- -0.411 RESID 10 (Q): -0.825 -0.143 ----- -0.749 0.107 -0.455 RESID 11 (Y): -0.460 -0.490 ----- 0.211 4.008 0.802 RESID 12 (S): -3.621 -0.058 ----- -0.515 1.021 0.268 RESID 13 (T): -9.955 0.331 ----- -1.313 1.190 -0.243 RESID 14 (I): -3.882 ----- ----- ----- ----- 0.630 RESID 15 (E): -0.172 ----- ----- ----- ----- -0.421 RESID 16 (V): 6.221 -0.104 ----- 0.916 2.405 0.779 RESID 17 (N): -2.267 0.789 ----- -0.216 -0.553 0.122 RESID 18 (G): ----- ----- ----- ----- ----- 0.816 RESID 19 (Q): 1.236 ----- ----- ----- ----- 0.330 RESID 20 (T): -3.462 -0.245 ----- 1.501 0.392 -0.315 RESID 21 (Y): 0.913 -0.570 ----- 0.315 4.233 0.938 RESID 22 (L): -9.466 -0.660 ----- 2.503 0.448 0.569 RESID 24 (P): ----- -0.075 ----- 0.259 -0.087 ----- RESID 25 (D): -0.835 -0.111 ----- 0.581 -0.430 -0.222 RESID 26 (N): ----- -0.205 ----- -0.184 -0.656 ----- RESID 27 (G): -0.456 ----- ----- 0.799 ----- 0.081 RESID 28 (S): -0.582 -0.798 ----- 2.818 -1.849 -0.344 RESID 29 (K): 0.170 -0.277 ----- 0.748 -0.252 -0.371 RESID 30 (K): 1.107 -0.242 ----- -0.578 -0.192 -0.364 RESID 31 (R): 0.980 -0.333 ----- 0.641 0.471 -0.148 RESID 32 (V): 1.578 -0.590 ----- 0.458 -1.103 -0.915 RESID 33 (A): -2.173 -0.658 ----- 0.663 -1.452 -0.048 RESID 34 (R): 0.574 -0.209 ----- 0.880 -1.080 0.446 RESID 35 (S): -2.157 -0.109 ----- 0.109 -0.198 -0.435 RESID 36 (L): -2.011 -0.353 ----- 0.727 -0.989 -0.026 RESID 37 (D): -3.732 -0.533 ----- 0.751 -1.574 -0.426 RESID 38 (S): -1.324 -0.257 ----- -0.619 0.305 -0.543 RESID 39 (K): -0.837 -0.280 ----- 0.353 -1.316 -0.011 RESID 40 (V): 1.381 0.157 ----- -0.680 -0.571 -0.406 RESID 41 (P): ----- -0.180 ----- -0.568 0.535 ----- RESID 42 (Q): 0.293 -0.211 ----- 0.554 -0.532 -0.052 RESID 43 (Q): -1.616 -0.247 ----- -0.284 -1.344 -0.671 RESID 44 (T): -0.066 -0.700 ----- 0.921 -1.631 -0.274 RESID 45 (L): 1.593 -0.197 ----- 0.570 -0.554 -0.716 RESID 46 (R): -3.963 -0.372 ----- 1.102 -1.384 -0.420 RESID 47 (R): 0.249 ----- ----- ----- ----- -0.230 RESID 48 (G): ----- ----- ----- 0.707 ----- ----- RESID 49 (D): 0.224 -0.168 ----- 1.034 -0.997 0.345 RESID 50 (V): -3.455 -0.243 ----- 0.555 -0.388 -0.470 RESID 51 (L): -1.246 -0.363 ----- 0.238 -0.236 -0.067 RESID 52 (M): ----- -0.259 ----- 0.374 -2.174 ----- RESID 53 (Q): 0.204 -0.216 ----- -0.436 -0.092 -0.564 RESID 54 (G): 1.199 ----- ----- 0.438 ----- -0.243 RESID 55 (A): -0.142 -0.435 0.915 0.565 0.023 -0.073 RESID 56 (A): -1.742 -0.177 1.825 0.480 -0.854 -0.057 RESID 57 (S): -1.542 0.124 ----- -1.075 0.190 -0.139 RESID 58 (P): ----- -0.213 0.814 -0.099 -0.308 ----- RESID 59 (E): -0.538 -0.497 1.414 0.683 -0.748 -0.010 RESID 60 (L): 2.803 -0.333 1.601 0.028 -1.702 -0.369 RESID 61 (T): -1.348 -0.123 1.181 -1.058 0.204 -0.217 RESID 62 (V): -5.710 -0.167 1.709 0.922 -2.177 -0.090 RESID 63 (S): 1.145 -0.036 1.049 0.319 -0.743 0.107 RESID 64 (G): -0.004 ----- ----- -0.640 ----- -0.204 RESID 65 (T): -2.051 -0.271 ----- -0.979 -0.672 0.169 RESID 66 (L): -0.507 0.070 0.048 -0.590 -1.556 0.102 RESID 67 (L): -1.970 0.266 1.297 -0.167 0.669 -0.162 RESID 68 (V): -3.756 0.526 -0.307 -0.549 -0.200 0.531 RESID 69 (E): -3.246 0.257 -1.459 -1.069 0.141 -0.393 RESID 70 (A): 1.869 0.112 -0.582 0.314 0.562 0.264 RESID 71 (D): -1.436 -0.108 -1.865 -0.949 -1.283 -0.271 RESID 72 (D): -1.155 0.512 0.115 0.994 -0.419 0.011 RESID 73 (A): -0.173 -0.133 1.640 0.480 -0.406 -0.046 RESID 74 (S): 2.987 -0.050 0.666 1.475 -0.585 1.003 RESID 75 (A): -0.040 0.058 0.116 -0.120 0.813 1.403 RESID 76 (K): -0.041 -0.166 0.662 0.782 0.570 0.597 RESID 77 (A): 0.867 0.080 0.916 0.470 -0.401 0.164 RESID 78 (L): 2.193 -0.060 -0.364 0.775 0.596 0.386 RESID 79 (A): -0.368 -0.202 0.311 0.369 -1.149 -0.154 RESID 80 (T): 2.204 -0.218 0.638 0.868 0.166 0.265 RESID 81 (R): 0.642 -0.238 -0.491 0.761 0.357 0.273 RESID 82 (H): -1.631 0.249 -0.652 -0.838 1.227 -0.219 RESID 83 (G): 4.514 ----- 0.710 2.321 ----- 0.061 RESID 84 (L): -0.087 0.256 -1.394 -1.133 2.398 1.359 RESID 85 (N): 0.029 0.265 1.065 -0.042 0.580 0.525 RESID 86 (F): 0.203 -0.001 -1.144 0.613 -0.138 0.245 RESID 87 (K): 1.186 0.198 -0.646 -0.059 -0.238 -0.315 RESID 88 (Q): -4.024 0.150 11.681 -0.311 ----- -0.976 RESID 89 (S): -0.575 -0.372 -0.137 -0.166 1.573 0.233 RESID 90 (S): -4.324 -0.152 ----- 0.703 1.044 0.172 RESID 91 (G): -0.672 ----- 0.074 2.014 ----- -0.160 RESID 92 (G): -1.474 ----- ----- -0.439 ----- 1.015 RESID 93 (I): 2.199 -0.194 1.702 -0.412 -3.304 -0.032 RESID 94 (A): 3.228 -0.568 -3.008 0.477 1.855 0.518 RESID 95 (L): -1.466 0.006 -1.147 0.041 2.655 0.163 RESID 96 (L): 0.132 0.191 -2.021 -1.008 1.240 0.197 RESID 97 (E): 0.586 0.186 -0.175 0.196 2.648 0.640 RESID 98 (A): -1.789 0.451 -0.489 -0.862 1.833 0.170 RESID 99 (K): -0.890 ----- ----- ----- ----- 0.370 RESID 100 (P): ----- 0.260 ----- -0.089 1.120 ----- RESID 101 (G): -3.934 ----- 0.207 0.277 ----- -0.050 RESID 102 (T): -1.562 -0.222 ----- 0.282 0.225 0.098 RESID 103 (D): -1.977 -0.151 -1.223 -1.114 0.783 0.166 RESID 104 (L): 7.786 -0.010 0.584 -0.687 0.814 1.020 RESID 105 (N): -0.480 0.032 1.104 -0.134 0.162 -0.200 RESID 106 (A): 2.301 -0.079 1.925 0.736 -0.575 0.360 RESID 107 (I): -0.815 0.155 -0.932 -1.063 0.143 0.186 RESID 108 (A): 0.654 -0.123 ----- 0.640 0.006 0.766 RESID 109 (T): 0.988 -0.190 0.016 0.622 0.082 0.516 RESID 110 (K): 3.280 -0.149 2.213 1.366 -0.263 -0.368 RESID 111 (L): 1.696 -0.389 0.402 0.429 -0.888 1.209 RESID 112 (K): 2.004 0.224 2.865 0.733 0.350 0.206 RESID 113 (S): 2.805 0.133 -0.741 0.719 -0.194 0.188 RESID 114 (E): 1.819 0.039 -0.411 -0.175 -1.606 -0.365 RESID 115 (G): -0.607 ----- 0.516 0.736 ----- 0.261 RESID 116 (V): 0.929 0.056 0.331 -0.448 -0.139 0.325 RESID 117 (N): -1.331 -0.036 -0.134 -0.412 -1.015 0.718 RESID 118 (V): 2.900 0.207 -0.463 -0.610 -0.453 0.048 RESID 119 (Q): 3.874 0.022 0.077 -0.162 -0.261 0.552 RESID 120 (I): -3.295 0.192 -0.379 1.103 3.806 -0.016 RESID 121 (E): 0.237 -0.073 1.177 0.706 -1.797 0.519 RESID 122 (L): 7.167 -0.141 0.905 0.478 -2.335 0.141 RESID 123 (S): 2.078 -0.152 0.283 0.425 1.055 -0.398 RESID 124 (G): 2.774 ----- -0.027 0.237 ----- 0.405 RESID 125 (A): 1.857 -0.492 -0.334 -0.390 -0.502 -0.109 RESID 126 (E): 0.811 -0.107 0.514 1.395 0.016 0.325 RESID 127 (Q): 1.997 -0.228 0.451 0.395 -0.065 0.360 RESID 128 (Q): 2.589 -0.139 ----- 0.251 -1.369 -0.215 RESID 129 (P): ----- -0.215 -1.187 1.004 -0.439 ----- DATA CS_STAT_INFO N RMS: 2.724 ppm Count: 117 Average Difference: 0.127 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 133 Average Difference: 0.082 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.781 ppm Count: 69 Average Difference: -0.402 +/- 1.747 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 120 Average Difference: -0.277 +/- 0.801 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 108 Average Difference: 0.077 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 118 Average Difference: -0.074 +/- 0.457 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 121.918 0.278 RESID 2 (E): HA 4.235 4.235 4.743 -0.508 RESID 2 (E): C 175.712 175.712 174.866 0.846 RESID 2 (E): CA 56.632 56.632 56.778 -0.146 RESID 2 (E): CB 29.971 29.971 30.684 -0.713 RESID 2 (E): H 8.617 8.617 9.025 -0.408 RESID 3 (S): N 116.623 116.623 117.772 -1.149 RESID 3 (S): HA 4.597 4.597 4.987 -0.390 RESID 3 (S): C 174.294 174.294 173.556 0.738 RESID 3 (S): CA 58.386 58.386 57.626 0.760 RESID 3 (S): CB 64.039 64.039 64.095 -0.056 RESID 3 (S): H 8.305 8.305 8.436 -0.131 RESID 4 (V): N 121.759 121.759 118.383 3.376 RESID 4 (V): HA 4.309 4.309 4.818 -0.509 RESID 4 (V): C 176.177 176.177 174.261 1.916 RESID 4 (V): CA 61.709 61.709 61.190 0.519 RESID 4 (V): CB 33.355 33.355 33.934 -0.579 RESID 4 (V): H 8.303 8.303 8.805 -0.502 RESID 5 (T): N 118.335 118.335 114.110 4.225 RESID 5 (T): HA 4.592 4.592 4.642 -0.050 RESID 5 (T): C 173.579 173.579 173.452 0.127 RESID 5 (T): CA 62.022 62.022 61.340 0.682 RESID 5 (T): CB 70.047 70.047 70.454 -0.407 RESID 5 (T): H 8.319 8.319 8.056 0.263 RESID 6 (M): N 123.858 123.858 121.201 2.657 RESID 6 (M): CA 57.260 57.260 55.223 2.037 RESID 6 (M): CB 33.780 33.780 34.321 -0.541 RESID 6 (M): H 8.035 8.035 8.396 -0.361 RESID 7 (D): HA 4.497 4.497 4.860 -0.363 RESID 7 (D): CA 55.150 55.150 54.261 0.889 RESID 7 (D): CB 41.264 41.264 42.328 -1.064 RESID 8 (G): N 114.130 114.130 108.219 5.911 RESID 8 (G): CA 45.613 45.613 44.685 0.928 RESID 8 (G): H 8.386 8.386 8.133 0.253 RESID 9 (K): N 120.803 120.803 121.275 -0.472 RESID 9 (K): HA 4.344 4.344 4.598 -0.254 RESID 9 (K): H 8.021 8.021 8.385 -0.364 RESID 10 (Q): N 120.522 120.522 119.886 0.636 RESID 10 (Q): HA 4.467 4.467 4.477 -0.010 RESID 10 (Q): CA 55.281 55.281 55.069 0.212 RESID 10 (Q): CB 30.410 30.410 30.904 -0.493 RESID 10 (Q): H 8.246 8.246 8.288 -0.042 RESID 11 (Y): N 121.213 121.213 120.899 0.314 RESID 11 (Y): HA 4.299 4.299 4.874 -0.575 RESID 11 (Y): CA 56.949 56.949 56.862 0.087 RESID 11 (Y): CB 43.274 43.274 40.066 3.208 RESID 11 (Y): H 8.873 8.873 8.361 0.512 RESID 12 (S): N 117.406 117.406 117.907 -0.501 RESID 12 (S): HA 4.715 4.715 4.735 -0.020 RESID 12 (S): CA 57.374 57.374 58.165 -0.791 RESID 12 (S): CB 63.946 63.946 63.832 0.114 RESID 12 (S): H 9.047 9.047 8.536 0.511 RESID 13 (T): N 112.091 112.091 117.624 -5.533 RESID 13 (T): HA 4.929 4.929 4.653 0.276 RESID 13 (T): CA 60.716 60.716 61.416 -0.700 RESID 13 (T): CB 71.808 71.808 70.501 1.307 RESID 13 (T): H 8.235 8.235 8.185 0.050 RESID 14 (I): N 120.891 120.891 120.051 0.840 RESID 14 (I): H 9.108 9.108 8.197 0.911 RESID 15 (E): N 127.598 127.598 124.828 2.770 RESID 15 (E): H 8.300 8.300 8.331 -0.031 RESID 16 (V): N 126.224 126.224 121.150 5.074 RESID 16 (V): HA 4.284 4.284 4.171 0.113 RESID 16 (V): CA 61.835 61.835 61.761 0.074 RESID 16 (V): CB 34.896 34.896 33.052 1.844 RESID 16 (V): H 9.320 9.320 8.471 0.849 RESID 17 (N): N 123.394 123.394 126.355 -2.961 RESID 17 (N): HA 5.164 5.164 4.422 0.742 RESID 17 (N): CA 53.549 53.549 53.627 -0.078 RESID 17 (N): CB 37.215 37.215 37.984 -0.770 RESID 17 (N): H 9.310 9.310 9.304 0.006 RESID 18 (G): H 9.024 9.024 8.245 0.779 RESID 19 (Q): N 119.994 119.994 119.804 0.190 RESID 19 (Q): H 7.990 7.990 7.768 0.222 RESID 20 (T): N 117.472 117.472 122.095 -4.623 RESID 20 (T): HA 4.384 4.384 4.062 0.322 RESID 20 (T): CA 63.334 63.334 63.891 -0.557 RESID 20 (T): CB 69.401 69.401 69.146 0.255 RESID 20 (T): H 8.401 8.401 8.455 -0.054 RESID 21 (Y): N 126.847 126.847 125.942 0.905 RESID 21 (Y): HA 4.162 4.162 4.643 -0.481 RESID 21 (Y): CA 57.487 57.487 57.806 -0.319 RESID 21 (Y): CB 43.330 43.330 40.158 3.172 RESID 21 (Y): H 9.367 9.367 8.334 1.033 RESID 22 (L): N 118.537 118.537 123.143 -4.606 RESID 22 (L): HA 4.192 4.192 4.680 -0.488 RESID 22 (L): CA 56.922 56.922 54.285 2.637 RESID 22 (L): CB 43.212 43.212 44.140 -0.928 RESID 22 (L): H 9.060 9.060 8.547 0.513 RESID 24 (P): HA 4.391 4.391 4.621 -0.230 RESID 24 (P): CA 63.334 63.334 62.512 0.822 RESID 24 (P): CB 32.140 32.140 32.843 -0.703 RESID 25 (D): N 121.554 121.554 120.754 0.800 RESID 25 (D): HA 4.592 4.592 4.853 -0.261 RESID 25 (D): CA 54.308 54.308 54.093 0.215 RESID 25 (D): CB 41.087 41.087 42.460 -1.373 RESID 25 (D): H 8.324 8.324 8.601 -0.277 RESID 26 (N): HA 4.739 4.739 4.896 -0.157 RESID 26 (N): CA 52.656 52.656 52.693 -0.037 RESID 26 (N): CB 39.132 39.132 39.577 -0.445 RESID 27 (G): N 109.206 109.206 109.001 0.205 RESID 27 (G): CA 45.414 45.414 45.012 0.402 RESID 27 (G): H 8.494 8.494 8.391 0.103 RESID 28 (S): N 116.238 116.238 115.863 0.375 RESID 28 (S): HA 4.384 4.384 4.673 -0.289 RESID 28 (S): CA 60.226 60.226 58.129 2.097 RESID 28 (S): CB 63.818 63.818 64.264 -0.446 RESID 28 (S): H 8.372 8.372 8.228 0.144 RESID 29 (K): N 121.905 121.905 124.723 -2.818 RESID 29 (K): HA 4.331 4.331 4.658 -0.327 RESID 29 (K): CA 56.353 56.353 55.894 0.459 RESID 29 (K): CB 33.347 33.347 33.804 -0.457 RESID 29 (K): H 8.027 8.027 8.467 -0.440 RESID 30 (K): N 122.663 122.663 124.161 -1.498 RESID 30 (K): HA 4.294 4.294 4.522 -0.228 RESID 30 (K): CA 56.214 56.214 55.726 0.488 RESID 30 (K): CB 33.171 33.171 34.376 -1.205 RESID 30 (K): H 8.223 8.223 8.505 -0.282 RESID 31 (R): N 123.469 123.469 122.837 0.632 RESID 31 (R): HA 4.355 4.355 4.781 -0.426 RESID 31 (R): CA 56.295 56.295 55.801 0.494 RESID 31 (R): CB 31.854 31.854 31.829 0.025 RESID 31 (R): H 8.404 8.404 8.581 -0.177 RESID 32 (V): N 122.456 122.456 119.890 2.566 RESID 32 (V): HA 4.243 4.243 4.409 -0.166 RESID 32 (V): CA 62.316 62.316 62.250 0.066 RESID 32 (V): CB 32.863 32.863 33.337 -0.474 RESID 32 (V): H 8.214 8.214 8.340 -0.126 RESID 33 (A): N 127.685 127.685 130.146 -2.461 RESID 33 (A): HA 4.302 4.302 5.081 -0.779 RESID 33 (A): CA 52.617 52.617 51.524 1.093 RESID 33 (A): CB 19.308 19.308 20.695 -1.387 RESID 33 (A): H 8.374 8.374 8.693 -0.319 RESID 34 (R): N 119.922 119.922 122.902 -2.980 RESID 34 (R): HA 4.323 4.323 4.831 -0.508 RESID 34 (R): CA 56.820 56.820 55.784 1.036 RESID 34 (R): CB 30.160 30.160 31.674 -1.514 RESID 34 (R): H 8.652 8.652 8.812 -0.160 RESID 35 (S): N 116.881 116.881 120.543 -3.662 RESID 35 (S): HA 4.543 4.543 4.598 -0.055 RESID 35 (S): CA 58.440 58.440 58.222 0.218 RESID 35 (S): CB 64.094 64.094 64.212 -0.118 RESID 35 (S): H 8.359 8.359 8.661 -0.302 RESID 36 (L): N 124.595 124.595 124.731 -0.136 RESID 36 (L): HA 4.373 4.373 4.726 -0.353 RESID 36 (L): CA 55.594 55.594 55.348 0.246 RESID 36 (L): CB 42.278 42.278 43.431 -1.153 RESID 36 (L): H 8.546 8.546 8.286 0.260 RESID 37 (D): N 119.422 119.422 121.819 -2.397 RESID 37 (D): HA 4.592 4.592 4.711 -0.119 RESID 37 (D): CA 54.308 54.308 53.681 0.627 RESID 37 (D): CB 41.182 41.182 41.820 -0.638 RESID 37 (D): H 8.186 8.186 8.477 -0.291 RESID 38 (S): N 116.413 116.413 118.203 -1.790 RESID 38 (S): HA 4.450 4.450 4.649 -0.199 RESID 38 (S): CA 58.499 58.499 58.451 0.048 RESID 38 (S): CB 63.818 63.818 63.717 0.101 RESID 38 (S): H 8.177 8.177 8.566 -0.389 RESID 39 (K): N 123.095 123.095 122.769 0.326 RESID 39 (K): HA 4.337 4.337 4.558 -0.221 RESID 39 (K): CA 56.679 56.679 56.122 0.557 RESID 39 (K): CB 32.232 32.232 33.633 -1.401 RESID 39 (K): H 8.379 8.379 8.367 0.012 RESID 40 (V): N 122.475 122.475 121.878 0.597 RESID 40 (V): HA 4.388 4.388 4.354 0.034 RESID 40 (V): CA 60.161 60.161 61.403 -1.242 RESID 40 (V): CB 32.615 32.615 33.016 -0.401 RESID 40 (V): H 8.069 8.069 8.872 -0.803 RESID 41 (P): HA 4.421 4.421 4.698 -0.277 RESID 41 (P): CA 62.758 62.758 63.227 -0.469 RESID 41 (P): CB 32.307 32.307 32.891 -0.584 RESID 42 (Q): N 121.230 121.230 118.710 2.520 RESID 42 (Q): HA 4.279 4.279 4.426 -0.147 RESID 42 (Q): CA 56.028 56.028 55.532 0.496 RESID 42 (Q): CB 29.719 29.719 29.740 -0.021 RESID 42 (Q): H 8.482 8.482 8.285 0.197 RESID 43 (Q): N 121.831 121.831 124.491 -2.660 RESID 43 (Q): HA 4.389 4.389 4.763 -0.374 RESID 43 (Q): CA 55.924 55.924 56.677 -0.753 RESID 43 (Q): CB 29.529 29.529 30.095 -0.566 RESID 43 (Q): H 8.506 8.506 8.696 -0.190 RESID 44 (T): N 116.251 116.251 118.786 -2.535 RESID 44 (T): HA 4.302 4.302 4.714 -0.412 RESID 44 (T): CA 61.922 61.922 61.990 -0.068 RESID 44 (T): CB 69.811 69.811 69.445 0.366 RESID 44 (T): H 8.231 8.231 8.306 -0.075 RESID 45 (L): N 125.046 125.046 121.836 3.210 RESID 45 (L): HA 4.498 4.498 5.286 -0.788 RESID 45 (L): CA 55.107 55.107 53.622 1.485 RESID 45 (L): CB 42.812 42.812 44.813 -2.002 RESID 45 (L): H 8.257 8.257 8.712 -0.455 RESID 46 (R): N 120.522 120.522 120.693 -0.171 RESID 46 (R): HA 4.233 4.233 5.172 -0.939 RESID 46 (R): CA 56.464 56.464 55.453 1.011 RESID 46 (R): CB 29.971 29.971 31.853 -1.882 RESID 46 (R): H 8.007 8.007 9.180 -1.173 RESID 47 (R): N 121.010 121.010 120.856 0.154 RESID 47 (R): H 8.324 8.324 9.460 -1.136 RESID 48 (G): CA 45.340 45.340 44.959 0.381 RESID 49 (D): N 120.513 120.513 123.637 -3.124 RESID 49 (D): HA 4.619 4.619 4.768 -0.149 RESID 49 (D): CA 54.330 54.330 54.337 -0.007 RESID 49 (D): CB 41.163 41.163 42.479 -1.316 RESID 49 (D): H 8.225 8.225 8.298 -0.073 RESID 50 (V): N 119.718 119.718 122.721 -3.003 RESID 50 (V): HA 4.072 4.072 4.586 -0.514 RESID 50 (V): CA 62.402 62.402 62.056 0.346 RESID 50 (V): CB 32.794 32.794 32.646 0.148 RESID 50 (V): H 8.024 8.024 8.207 -0.183 RESID 51 (L): N 125.249 125.249 124.655 0.594 RESID 51 (L): HA 4.346 4.346 4.849 -0.503 RESID 51 (L): CA 55.370 55.370 54.468 0.902 RESID 51 (L): CB 42.379 42.379 43.596 -1.216 RESID 51 (L): H 8.305 8.305 8.276 0.029 RESID 52 (M): HA 4.458 4.458 4.857 -0.399 RESID 52 (M): CA 55.417 55.417 55.579 -0.162 RESID 52 (M): CB 32.264 32.264 34.686 -2.422 RESID 53 (Q): N 121.447 121.447 123.073 -1.626 RESID 53 (Q): HA 4.307 4.307 5.029 -0.722 RESID 53 (Q): CA 56.214 56.214 55.709 0.505 RESID 53 (Q): CB 29.697 29.697 31.897 -2.200 RESID 53 (Q): H 8.373 8.373 9.171 -0.798 RESID 54 (G): N 110.484 110.484 109.170 1.314 RESID 54 (G): CA 45.250 45.250 45.040 0.210 RESID 54 (G): H 8.456 8.456 8.886 -0.430 RESID 55 (A): N 123.673 123.673 123.655 0.018 RESID 55 (A): HA 4.307 4.307 5.492 -1.185 RESID 55 (A): C 177.397 177.397 177.187 0.210 RESID 55 (A): CA 52.617 52.617 52.319 0.298 RESID 55 (A): CB 19.308 19.308 20.679 -1.371 RESID 55 (A): H 8.113 8.113 10.584 -2.471 RESID 56 (A): N 123.295 123.295 124.356 -1.061 RESID 56 (A): HA 4.303 4.303 5.160 -0.857 RESID 56 (A): C 177.446 177.446 176.320 1.126 RESID 56 (A): CA 52.433 52.433 52.285 0.148 RESID 56 (A): CB 19.308 19.308 20.551 -1.243 RESID 56 (A): H 8.297 8.297 9.011 -0.714 RESID 57 (S): N 116.534 116.534 117.024 -0.490 RESID 57 (S): HA 4.737 4.737 4.676 0.061 RESID 57 (S): CA 56.332 56.332 57.545 -1.213 RESID 57 (S): CB 63.567 63.567 63.212 0.355 RESID 57 (S): H 8.258 8.258 8.837 -0.579 RESID 58 (P): HA 4.402 4.402 4.747 -0.345 RESID 58 (P): C 176.874 176.874 175.565 1.309 RESID 58 (P): CA 63.357 63.357 63.127 0.230 RESID 58 (P): CB 32.035 32.035 32.522 -0.487 RESID 59 (E): N 120.545 120.545 117.911 2.634 RESID 59 (E): HA 4.236 4.236 4.757 -0.521 RESID 59 (E): C 176.383 176.383 174.450 1.933 RESID 59 (E): CA 56.575 56.575 55.744 0.831 RESID 59 (E): CB 30.103 30.103 31.271 -1.168 RESID 59 (E): H 8.556 8.556 8.689 -0.133 RESID 60 (L): N 122.946 122.946 121.746 1.200 RESID 60 (L): HA 4.444 4.444 4.717 -0.273 RESID 60 (L): C 177.201 177.201 174.771 2.430 RESID 60 (L): CA 55.120 55.120 54.644 0.476 RESID 60 (L): CB 42.288 42.288 43.098 -0.810 RESID 60 (L): H 8.205 8.205 8.370 -0.165 RESID 61 (T): N 115.168 115.168 118.591 -3.423 RESID 61 (T): HA 4.380 4.380 4.740 -0.360 RESID 61 (T): C 174.201 174.201 172.846 1.355 RESID 61 (T): CA 61.792 61.792 62.169 -0.376 RESID 61 (T): CB 69.770 69.770 70.371 -0.601 RESID 61 (T): H 8.149 8.149 8.368 -0.219 RESID 62 (V): N 121.650 121.650 125.090 -3.440 RESID 62 (V): HA 4.319 4.319 4.333 -0.014 RESID 62 (V): C 175.921 175.921 173.267 2.654 RESID 62 (V): CA 61.709 61.709 61.821 -0.112 RESID 62 (V): CB 33.355 33.355 33.705 -0.350 RESID 62 (V): H 8.091 8.091 8.071 0.020 RESID 63 (S): N 120.076 120.076 119.832 0.244 RESID 63 (S): HA 4.542 4.542 4.738 -0.196 RESID 63 (S): C 174.254 174.254 172.958 1.296 RESID 63 (S): CA 58.375 58.375 57.680 0.695 RESID 63 (S): CB 64.196 64.196 64.911 -0.715 RESID 63 (S): H 8.524 8.524 8.200 0.324 RESID 64 (G): N 109.912 109.912 111.560 -1.648 RESID 64 (G): CA 45.384 45.384 45.719 -0.335 RESID 64 (G): H 8.255 8.255 8.637 -0.382 RESID 65 (T): N 114.200 114.200 115.868 -1.668 RESID 65 (T): HA 4.929 4.929 5.109 -0.180 RESID 65 (T): CA 60.826 60.826 61.635 -0.809 RESID 65 (T): CB 71.805 71.805 72.611 -0.806 RESID 65 (T): H 8.468 8.468 8.148 0.320 RESID 66 (L): N 122.673 122.673 123.681 -1.008 RESID 66 (L): HA 4.921 4.921 4.923 -0.002 RESID 66 (L): C 174.364 174.364 174.392 -0.028 RESID 66 (L): CA 53.410 53.410 53.965 -0.555 RESID 66 (L): CB 44.450 44.450 46.101 -1.651 RESID 66 (L): H 9.054 9.054 9.017 0.037 RESID 67 (L): N 124.219 124.219 126.743 -2.524 RESID 67 (L): HA 5.208 5.208 4.940 0.268 RESID 67 (L): C 177.107 177.107 175.539 1.568 RESID 67 (L): CA 53.773 53.773 54.007 -0.234 RESID 67 (L): CB 42.206 42.206 41.637 0.569 RESID 67 (L): H 8.927 8.927 9.182 -0.255 RESID 68 (V): N 121.113 121.113 125.404 -4.291 RESID 68 (V): HA 4.856 4.856 4.411 0.445 RESID 68 (V): C 174.079 174.079 173.930 0.149 RESID 68 (V): CA 59.858 59.858 59.381 0.477 RESID 68 (V): CB 35.015 35.015 35.391 -0.376 RESID 68 (V): H 9.345 9.345 8.999 0.346 RESID 69 (E): N 127.682 127.682 130.889 -3.207 RESID 69 (E): HA 4.899 4.899 4.457 0.442 RESID 69 (E): C 173.485 173.485 174.991 -1.506 RESID 69 (E): CA 55.347 55.347 56.653 -1.306 RESID 69 (E): CB 28.971 28.971 29.110 -0.139 RESID 69 (E): H 8.110 8.110 8.464 -0.354 RESID 70 (A): N 130.042 130.042 127.825 2.217 RESID 70 (A): HA 4.564 4.564 4.528 0.036 RESID 70 (A): C 174.853 174.853 175.734 -0.881 RESID 70 (A): CA 51.704 51.704 51.420 0.284 RESID 70 (A): CB 21.431 21.431 21.371 0.060 RESID 70 (A): H 7.991 7.991 7.719 0.272 RESID 71 (D): N 117.021 117.021 120.570 -3.549 RESID 71 (D): HA 4.580 4.580 4.714 -0.134 RESID 71 (D): C 175.160 175.160 176.775 -1.615 RESID 71 (D): CA 53.043 53.043 53.786 -0.743 RESID 71 (D): CB 40.922 40.922 43.038 -2.116 RESID 71 (D): H 8.025 8.025 8.538 -0.513 RESID 72 (D): N 119.867 119.867 121.710 -1.843 RESID 72 (D): HA 4.123 4.123 3.817 0.306 RESID 72 (D): C 177.598 177.598 177.196 0.402 RESID 72 (D): CA 58.457 58.457 57.645 0.812 RESID 72 (D): CB 39.989 39.989 40.597 -0.608 RESID 72 (D): H 8.644 8.644 8.680 -0.036 RESID 73 (A): N 120.735 120.735 120.288 0.447 RESID 73 (A): HA 3.952 3.952 4.091 -0.139 RESID 73 (A): C 181.711 181.711 179.730 1.981 RESID 73 (A): CA 55.357 55.357 54.628 0.729 RESID 73 (A): CB 17.821 17.821 18.395 -0.574 RESID 73 (A): H 8.212 8.212 8.401 -0.189 RESID 74 (S): N 116.971 116.971 114.715 2.256 RESID 74 (S): HA 4.207 4.207 4.186 0.021 RESID 74 (S): C 176.918 176.918 176.134 0.784 RESID 74 (S): CA 61.632 61.632 60.886 0.746 RESID 74 (S): CB 62.233 62.233 63.187 -0.954 RESID 74 (S): H 8.376 8.376 7.584 0.792 RESID 75 (A): N 124.844 124.844 125.409 -0.565 RESID 75 (A): HA 3.822 3.822 3.741 0.081 RESID 75 (A): C 179.160 179.160 179.026 0.134 RESID 75 (A): CA 55.301 55.301 55.101 0.200 RESID 75 (A): CB 18.512 18.512 17.646 0.866 RESID 75 (A): H 9.121 9.121 7.637 1.484 RESID 76 (K): N 117.821 117.821 118.029 -0.208 RESID 76 (K): HA 3.805 3.805 3.989 -0.184 RESID 76 (K): C 179.175 179.175 178.597 0.578 RESID 76 (K): CA 60.138 60.138 59.322 0.816 RESID 76 (K): CB 32.362 32.362 31.779 0.583 RESID 76 (K): H 8.306 8.306 7.720 0.586 RESID 77 (A): N 122.703 122.703 121.155 1.548 RESID 77 (A): HA 4.190 4.190 4.125 0.064 RESID 77 (A): C 180.868 180.868 179.704 1.164 RESID 77 (A): CA 55.152 55.152 54.655 0.497 RESID 77 (A): CB 17.832 17.832 18.247 -0.415 RESID 77 (A): H 7.584 7.584 7.571 0.013 RESID 78 (L): N 120.574 120.574 118.552 2.022 RESID 78 (L): HA 4.036 4.036 4.039 -0.003 RESID 78 (L): C 178.870 178.870 179.053 -0.183 RESID 78 (L): CA 57.888 57.888 56.855 1.034 RESID 78 (L): CB 42.479 42.479 41.951 0.528 RESID 78 (L): H 8.338 8.338 7.818 0.520 RESID 79 (A): N 121.156 121.156 121.622 -0.466 RESID 79 (A): HA 3.895 3.895 4.098 -0.203 RESID 79 (A): C 179.393 179.393 179.053 0.340 RESID 79 (A): CA 55.760 55.760 55.370 0.390 RESID 79 (A): CB 17.256 17.256 18.423 -1.167 RESID 79 (A): H 8.491 8.491 8.443 0.048 RESID 80 (T): N 114.097 114.097 111.733 2.364 RESID 80 (T): HA 4.048 4.048 4.259 -0.211 RESID 80 (T): C 177.034 177.034 176.364 0.670 RESID 80 (T): CA 66.139 66.139 65.378 0.761 RESID 80 (T): CB 69.243 69.243 69.099 0.144 RESID 80 (T): H 8.111 8.111 7.835 0.276 RESID 81 (R): N 121.321 121.321 120.292 1.029 RESID 81 (R): HA 3.943 3.943 4.145 -0.202 RESID 81 (R): C 177.546 177.546 178.130 -0.584 RESID 81 (R): CA 59.040 59.040 58.331 0.709 RESID 81 (R): CB 30.723 30.723 30.304 0.419 RESID 81 (R): H 7.893 7.893 7.534 0.359 RESID 82 (H): N 113.320 113.320 114.402 -1.082 RESID 82 (H): HA 4.709 4.709 4.563 0.146 RESID 82 (H): C 174.918 174.918 176.344 -1.426 RESID 82 (H): CA 56.162 56.162 57.043 -0.881 RESID 82 (H): CB 31.508 31.508 30.384 1.124 RESID 82 (H): H 7.684 7.684 7.897 -0.213 RESID 83 (G): N 109.763 109.763 106.845 2.918 RESID 83 (G): C 174.866 174.866 174.043 0.823 RESID 83 (G): CA 47.277 47.277 44.965 2.312 RESID 83 (G): H 7.707 7.707 7.745 -0.038 RESID 84 (L): N 119.225 119.225 119.392 -0.167 RESID 84 (L): HA 4.834 4.834 4.645 0.189 RESID 84 (L): C 174.880 174.880 176.396 -1.516 RESID 84 (L): CA 52.869 52.869 53.940 -1.071 RESID 84 (L): CB 45.083 45.083 42.866 2.217 RESID 84 (L): H 8.672 8.672 7.317 1.355 RESID 85 (N): N 117.042 117.042 117.273 -0.231 RESID 85 (N): HA 5.168 5.168 4.895 0.273 RESID 85 (N): C 175.212 175.212 174.101 1.111 RESID 85 (N): CA 51.858 51.858 52.236 -0.378 RESID 85 (N): CB 40.882 40.882 40.722 0.160 RESID 85 (N): H 8.955 8.955 8.399 0.556 RESID 86 (F): N 126.957 126.957 126.967 -0.010 RESID 86 (F): HA 4.441 4.441 4.503 -0.062 RESID 86 (F): C 173.744 173.744 174.982 -1.238 RESID 86 (F): CA 58.606 58.606 57.798 0.808 RESID 86 (F): CB 39.064 39.064 39.012 0.052 RESID 86 (F): H 9.221 9.221 8.910 0.311 RESID 87 (K): N 129.305 129.305 128.539 0.766 RESID 87 (K): HA 4.351 4.351 4.136 0.215 RESID 87 (K): C 175.203 175.203 176.033 -0.830 RESID 87 (K): CA 56.697 56.697 56.385 0.312 RESID 87 (K): CB 33.574 33.574 33.053 0.521 RESID 87 (K): H 8.397 8.397 8.606 -0.209 RESID 88 (Q): N 110.785 110.785 117.306 -6.521 RESID 88 (Q): HA 4.391 4.391 4.507 -0.116 RESID 88 (Q): C 185.308 185.308 173.809 11.499 RESID 88 (Q): CA 54.753 54.753 54.349 0.404 RESID 88 (Q): H 6.855 6.855 7.719 -0.864 RESID 89 (S): N 113.927 113.927 113.933 -0.006 RESID 89 (S): HA 5.298 5.298 5.118 0.180 RESID 89 (S): C 173.757 173.757 174.248 -0.491 RESID 89 (S): CA 56.776 56.776 56.514 0.262 RESID 89 (S): CB 67.417 67.417 66.487 0.930 RESID 89 (S): H 8.718 8.718 8.481 0.237 RESID 90 (S): N 114.246 114.246 117.867 -3.621 RESID 90 (S): HA 4.597 4.597 4.645 -0.048 RESID 90 (S): CA 58.356 58.356 58.725 -0.369 RESID 90 (S): CB 63.952 63.952 63.162 0.790 RESID 90 (S): H 8.479 8.479 8.537 -0.058 RESID 91 (G): N 116.101 116.101 109.415 6.686 RESID 91 (G): C 174.853 174.853 175.012 -0.159 RESID 91 (G): CA 47.155 47.155 45.129 2.026 RESID 91 (G): H 8.490 8.490 7.797 0.693 RESID 92 (G): N 107.199 107.199 107.688 -0.489 RESID 92 (G): CA 44.666 44.666 45.014 -0.348 RESID 92 (G): H 8.914 8.914 8.217 0.697 RESID 93 (I): N 118.958 118.958 115.409 3.549 RESID 93 (I): HA 4.738 4.738 4.671 0.067 RESID 93 (I): C 175.050 175.050 173.830 1.220 RESID 93 (I): CA 58.535 58.535 59.961 -1.426 RESID 93 (I): CB 38.109 38.109 40.188 -2.079 RESID 93 (I): H 7.540 7.540 7.565 -0.025 RESID 94 (A): N 131.032 131.032 129.655 1.377 RESID 94 (A): HA 4.728 4.728 4.768 -0.040 RESID 94 (A): C 174.512 174.512 177.230 -2.718 RESID 94 (A): CA 50.438 50.438 51.426 -0.988 RESID 94 (A): CB 21.812 21.812 19.055 2.756 RESID 94 (A): H 9.561 9.561 9.015 0.546 RESID 95 (L): N 123.066 123.066 124.720 -1.654 RESID 95 (L): HA 4.963 4.963 5.138 -0.175 RESID 95 (L): C 174.922 174.922 176.081 -1.159 RESID 95 (L): CA 54.515 54.515 54.065 0.450 RESID 95 (L): CB 43.205 43.205 40.853 2.352 RESID 95 (L): H 8.641 8.641 8.513 0.128 RESID 96 (L): N 124.843 124.843 123.938 0.905 RESID 96 (L): HA 5.171 5.171 5.037 0.134 RESID 96 (L): C 175.059 175.059 177.051 -1.992 RESID 96 (L): CA 52.639 52.639 53.237 -0.598 RESID 96 (L): CB 44.269 44.269 43.269 1.000 RESID 96 (L): H 9.235 9.235 9.004 0.231 RESID 97 (E): N 121.306 121.306 120.243 1.063 RESID 97 (E): HA 4.859 4.859 4.652 0.207 RESID 97 (E): C 175.343 175.343 175.465 -0.122 RESID 97 (E): CA 55.091 55.091 54.982 0.109 RESID 97 (E): CB 33.415 33.415 31.104 2.311 RESID 97 (E): H 9.113 9.113 8.581 0.532 RESID 98 (A): N 126.658 126.658 127.875 -1.217 RESID 98 (A): HA 4.774 4.774 4.353 0.421 RESID 98 (A): C 176.880 176.880 177.162 -0.282 RESID 98 (A): CA 50.595 50.595 51.523 -0.928 RESID 98 (A): CB 21.383 21.383 19.552 1.831 RESID 98 (A): H 8.731 8.731 8.543 0.188 RESID 99 (K): N 121.674 121.674 123.066 -1.392 RESID 99 (K): H 8.636 8.636 8.118 0.518 RESID 100 (P): HA 4.462 4.462 4.279 0.183 RESID 100 (P): CA 63.488 63.488 63.586 -0.098 RESID 100 (P): CB 32.186 32.186 31.189 0.997 RESID 101 (G): N 110.695 110.695 114.849 -4.154 RESID 101 (G): C 174.676 174.676 174.474 0.202 RESID 101 (G): CA 45.183 45.183 44.902 0.281 RESID 101 (G): H 8.709 8.709 8.386 0.323 RESID 102 (T): N 116.771 116.771 119.117 -2.346 RESID 102 (T): HA 4.134 4.134 4.295 -0.161 RESID 102 (T): CA 62.998 62.998 63.354 -0.356 RESID 102 (T): CB 69.736 69.736 69.342 0.394 RESID 102 (T): H 7.652 7.652 7.559 0.093 RESID 103 (D): N 125.950 125.950 128.938 -2.988 RESID 103 (D): HA 4.704 4.704 4.778 -0.074 RESID 103 (D): C 175.907 175.907 177.317 -1.410 RESID 103 (D): CA 52.747 52.747 53.712 -0.965 RESID 103 (D): CB 39.987 39.987 39.040 0.947 RESID 103 (D): H 8.849 8.849 8.733 0.116 RESID 104 (L): N 127.195 127.195 119.957 7.238 RESID 104 (L): HA 3.871 3.871 3.846 0.025 RESID 104 (L): C 178.528 178.528 178.024 0.504 RESID 104 (L): CA 57.428 57.428 58.318 -0.889 RESID 104 (L): CB 42.182 42.182 41.331 0.851 RESID 104 (L): H 8.464 8.464 7.703 0.761 RESID 105 (N): N 116.748 116.748 117.036 -0.288 RESID 105 (N): HA 4.337 4.337 4.318 0.019 RESID 105 (N): C 177.999 177.999 176.934 1.065 RESID 105 (N): CA 56.542 56.542 56.492 0.050 RESID 105 (N): CB 38.225 38.225 38.005 0.220 RESID 105 (N): H 8.225 8.225 8.424 -0.199 RESID 106 (A): N 123.704 123.704 121.602 2.102 RESID 106 (A): HA 4.086 4.086 4.151 -0.065 RESID 106 (A): C 181.021 181.021 179.120 1.901 RESID 106 (A): CA 54.884 54.884 54.183 0.701 RESID 106 (A): CB 17.983 17.983 18.539 -0.556 RESID 106 (A): H 7.810 7.810 7.524 0.286 RESID 107 (I): N 118.676 118.676 119.110 -0.434 RESID 107 (I): HA 3.654 3.654 3.419 0.235 RESID 107 (I): C 177.324 177.324 178.279 -0.955 RESID 107 (I): CA 63.835 63.835 64.809 -0.974 RESID 107 (I): CB 37.607 37.607 37.379 0.228 RESID 107 (I): H 7.582 7.582 7.607 -0.025 RESID 108 (A): N 122.550 122.550 121.980 0.570 RESID 108 (A): HA 3.801 3.801 3.896 -0.095 RESID 108 (A): CA 56.078 56.078 55.529 0.549 RESID 108 (A): CB 17.937 17.937 17.802 0.135 RESID 108 (A): H 8.551 8.551 7.752 0.799 RESID 109 (T): N 113.975 113.975 112.805 1.170 RESID 109 (T): HA 3.806 3.806 4.027 -0.221 RESID 109 (T): C 176.632 176.632 176.530 0.102 RESID 109 (T): CA 67.362 67.362 66.627 0.735 RESID 109 (T): CB 68.554 68.554 68.323 0.231 RESID 109 (T): H 8.197 8.197 7.449 0.748 RESID 110 (K): N 123.603 123.603 120.649 2.954 RESID 110 (K): HA 4.077 4.077 4.235 -0.158 RESID 110 (K): C 179.640 179.640 177.415 2.225 RESID 110 (K): CA 59.365 59.365 58.236 1.129 RESID 110 (K): CB 32.071 32.071 32.429 -0.358 RESID 110 (K): H 7.656 7.656 7.986 -0.330 RESID 111 (L): N 120.492 120.492 118.056 2.436 RESID 111 (L): HA 3.857 3.857 4.320 -0.463 RESID 111 (L): C 179.289 179.289 178.900 0.389 RESID 111 (L): CA 58.115 58.115 57.340 0.776 RESID 111 (L): CB 41.115 41.115 41.807 -0.692 RESID 111 (L): H 8.441 8.441 7.188 1.253 RESID 112 (K): N 120.305 120.305 118.904 1.401 RESID 112 (K): HA 4.441 4.441 4.256 0.185 RESID 112 (K): C 181.574 181.574 178.767 2.807 RESID 112 (K): CA 59.611 59.611 59.048 0.563 RESID 112 (K): CB 32.293 32.293 31.968 0.325 RESID 112 (K): H 8.452 8.452 8.413 0.039 RESID 113 (S): N 116.992 116.992 113.651 3.341 RESID 113 (S): HA 4.389 4.389 4.271 0.118 RESID 113 (S): C 175.200 175.200 175.923 -0.723 RESID 113 (S): CA 61.260 61.260 60.691 0.569 RESID 113 (S): CB 62.863 62.863 62.986 -0.123 RESID 113 (S): H 7.995 7.995 7.772 0.223 RESID 114 (E): N 120.677 120.677 118.315 2.362 RESID 114 (E): HA 4.431 4.431 4.374 0.057 RESID 114 (E): C 176.506 176.506 176.784 -0.278 RESID 114 (E): CA 56.312 56.312 56.563 -0.251 RESID 114 (E): CB 29.397 29.397 30.553 -1.156 RESID 114 (E): H 7.577 7.577 8.158 -0.581 RESID 115 (G): N 107.383 107.383 107.686 -0.303 RESID 115 (G): C 174.019 174.019 173.680 0.339 RESID 115 (G): CA 45.498 45.498 44.603 0.895 RESID 115 (G): H 7.947 7.947 7.772 0.175 RESID 116 (V): N 121.389 121.389 119.831 1.558 RESID 116 (V): HA 4.132 4.132 4.282 -0.150 RESID 116 (V): C 175.092 175.092 174.157 0.935 RESID 116 (V): CA 61.077 61.077 60.386 0.691 RESID 116 (V): CB 33.043 33.043 34.620 -1.577 RESID 116 (V): H 7.704 7.704 7.323 0.381 RESID 117 (N): N 125.670 125.670 126.330 -0.660 RESID 117 (N): HA 4.794 4.794 5.053 -0.259 RESID 117 (N): C 173.847 173.847 173.870 -0.023 RESID 117 (N): CA 53.204 53.204 52.888 0.316 RESID 117 (N): CB 38.001 38.001 39.072 -1.071 RESID 117 (N): H 9.161 9.161 8.768 0.393 RESID 118 (V): N 121.648 121.648 118.751 2.897 RESID 118 (V): HA 5.273 5.273 5.109 0.164 RESID 118 (V): C 173.553 173.553 174.340 -0.787 RESID 118 (V): CA 58.505 58.505 59.543 -1.038 RESID 118 (V): CB 35.089 35.089 35.909 -0.820 RESID 118 (V): H 7.811 7.811 8.108 -0.297 RESID 119 (Q): N 124.298 124.298 120.541 3.757 RESID 119 (Q): HA 4.653 4.653 4.726 -0.073 RESID 119 (Q): C 174.263 174.263 173.918 0.345 RESID 119 (Q): CA 54.243 54.243 54.022 0.221 RESID 119 (Q): CB 32.526 32.526 32.710 -0.184 RESID 119 (Q): H 8.746 8.746 8.365 0.381 RESID 120 (I): N 122.997 122.997 126.267 -3.270 RESID 120 (I): HA 4.448 4.448 4.325 0.123 RESID 120 (I): C 175.616 175.616 175.832 -0.216 RESID 120 (I): CA 60.957 60.957 59.710 1.247 RESID 120 (I): CB 39.930 39.930 36.336 3.594 RESID 120 (I): H 8.670 8.670 8.639 0.031 RESID 121 (E): N 128.460 128.460 128.532 -0.072 RESID 121 (E): HA 4.495 4.495 4.559 -0.064 RESID 121 (E): C 175.490 175.490 174.248 1.242 RESID 121 (E): CA 55.649 55.649 54.354 1.295 RESID 121 (E): CB 31.190 31.190 33.376 -2.186 RESID 121 (E): H 8.641 8.641 8.316 0.325 RESID 122 (L): N 126.756 126.756 120.765 5.991 RESID 122 (L): HA 4.579 4.579 4.624 -0.045 RESID 122 (L): C 177.291 177.291 175.934 1.357 RESID 122 (L): CA 54.512 54.512 53.827 0.685 RESID 122 (L): CB 42.422 42.422 44.655 -2.233 RESID 122 (L): H 8.642 8.642 8.448 0.194 RESID 123 (S): N 117.273 117.273 117.106 0.167 RESID 123 (S): HA 4.430 4.430 4.684 -0.254 RESID 123 (S): C 175.066 175.066 174.441 0.625 RESID 123 (S): CA 58.499 58.499 57.778 0.721 RESID 123 (S): CB 63.946 63.946 63.619 0.327 RESID 123 (S): H 8.496 8.496 8.794 -0.298 RESID 124 (G): N 111.280 111.280 109.092 2.188 RESID 124 (G): C 174.099 174.099 173.835 0.264 RESID 124 (G): CA 45.379 45.379 45.543 -0.164 RESID 124 (G): H 8.566 8.566 7.980 0.586 RESID 125 (A): N 123.586 123.586 125.807 -2.221 RESID 125 (A): HA 4.307 4.307 4.622 -0.315 RESID 125 (A): C 177.915 177.915 176.329 1.586 RESID 125 (A): CA 52.617 52.617 52.065 0.552 RESID 125 (A): CB 19.308 19.308 17.278 2.030 RESID 125 (A): H 8.158 8.158 8.102 0.056 RESID 126 (E): N 120.076 120.076 119.307 0.769 RESID 126 (E): HA 4.351 4.351 4.529 -0.178 RESID 126 (E): C 176.544 176.544 175.001 1.543 RESID 126 (E): CA 56.883 56.883 55.617 1.266 RESID 126 (E): CB 30.610 30.610 30.493 0.117 RESID 126 (E): H 8.524 8.524 7.865 0.659 RESID 127 (Q): N 121.453 121.453 119.390 2.063 RESID 127 (Q): HA 4.307 4.307 4.682 -0.375 RESID 127 (Q): C 175.691 175.691 174.972 0.719 RESID 127 (Q): CA 55.580 55.580 55.915 -0.335 RESID 127 (Q): CB 29.703 29.703 29.573 0.130 RESID 127 (Q): H 8.356 8.356 8.447 -0.091 RESID 128 (Q): N 122.570 122.570 124.461 -1.891 RESID 128 (Q): HA 4.585 4.585 4.717 -0.132 RESID 128 (Q): CA 53.744 53.744 53.612 0.132 RESID 128 (Q): CB 28.864 28.864 28.811 0.054 RESID 128 (Q): H 8.348 8.348 8.479 -0.131 RESID 129 (P): HA 4.401 4.401 4.507 -0.106 RESID 129 (P): C 175.988 175.988 177.410 -1.422 RESID 129 (P): CA 63.449 63.449 62.532 0.917 RESID 129 (P): CB 31.957 31.957 32.430 -0.473 N HA C CA CB H RESID 3 (S): -1.149 -0.390 0.738 0.760 -0.056 -0.131 RESID 4 (V): 3.376 -0.509 1.916 0.519 -0.579 -0.502 RESID 5 (T): 4.225 -0.050 0.127 0.682 -0.407 0.263 RESID 6 (M): 2.657 ----- ----- 2.037 -0.541 -0.361 RESID 7 (D): ----- -0.363 ----- 0.889 -1.064 ----- RESID 8 (G): 5.911 ----- ----- 0.928 ----- 0.253 RESID 9 (K): -0.472 -0.254 ----- ----- ----- -0.364 RESID 10 (Q): 0.636 -0.010 ----- 0.212 -0.493 -0.042 RESID 11 (Y): 0.314 -0.575 ----- 0.087 3.208 0.512 RESID 12 (S): -0.501 -0.020 ----- -0.791 0.114 0.511 RESID 13 (T): -5.533 0.276 ----- -0.700 1.307 0.050 RESID 14 (I): 0.840 ----- ----- ----- ----- 0.911 RESID 15 (E): 2.770 ----- ----- ----- ----- -0.031 RESID 16 (V): 5.074 0.113 ----- 0.074 1.844 0.849 RESID 17 (N): -2.961 0.742 ----- -0.078 -0.770 0.006 RESID 18 (G): ----- ----- ----- ----- ----- 0.779 RESID 19 (Q): 0.190 ----- ----- ----- ----- 0.222 RESID 20 (T): -4.623 0.322 ----- -0.557 0.255 -0.054 RESID 21 (Y): 0.905 -0.481 ----- -0.319 3.172 1.033 RESID 22 (L): -4.606 -0.488 ----- 2.637 -0.928 0.513 RESID 24 (P): ----- -0.230 ----- 0.822 -0.703 ----- RESID 25 (D): 0.800 -0.261 ----- 0.215 -1.373 -0.277 RESID 26 (N): ----- -0.157 ----- -0.037 -0.445 ----- RESID 27 (G): 0.205 ----- ----- 0.402 ----- 0.103 RESID 28 (S): 0.375 -0.289 ----- 2.097 -0.446 0.144 RESID 29 (K): -2.818 -0.327 ----- 0.459 -0.457 -0.440 RESID 30 (K): -1.498 -0.228 ----- 0.488 -1.205 -0.282 RESID 31 (R): 0.632 -0.426 ----- 0.494 0.025 -0.177 RESID 32 (V): 2.566 -0.166 ----- 0.066 -0.474 -0.126 RESID 33 (A): -2.461 -0.779 ----- 1.093 -1.387 -0.319 RESID 34 (R): -2.980 -0.508 ----- 1.036 -1.514 -0.160 RESID 35 (S): -3.662 -0.055 ----- 0.218 -0.118 -0.302 RESID 36 (L): -0.136 -0.353 ----- 0.246 -1.153 0.260 RESID 37 (D): -2.397 -0.119 ----- 0.627 -0.638 -0.291 RESID 38 (S): -1.790 -0.199 ----- 0.048 0.101 -0.389 RESID 39 (K): 0.326 -0.221 ----- 0.557 -1.401 0.012 RESID 40 (V): 0.597 0.034 ----- -1.242 -0.401 -0.803 RESID 41 (P): ----- -0.277 ----- -0.469 -0.584 ----- RESID 42 (Q): 2.520 -0.147 ----- 0.496 -0.021 0.197 RESID 43 (Q): -2.660 -0.374 ----- -0.753 -0.566 -0.190 RESID 44 (T): -2.535 -0.412 ----- -0.068 0.366 -0.075 RESID 45 (L): 3.210 -0.788 ----- 1.485 -2.002 -0.455 RESID 46 (R): -0.171 -0.939 ----- 1.011 -1.882 -1.173 RESID 47 (R): 0.154 ----- ----- ----- ----- -1.136 RESID 48 (G): ----- ----- ----- 0.381 ----- ----- RESID 49 (D): -3.124 -0.149 ----- -0.007 -1.316 -0.073 RESID 50 (V): -3.003 -0.514 ----- 0.346 0.148 -0.183 RESID 51 (L): 0.594 -0.503 ----- 0.902 -1.216 0.029 RESID 52 (M): ----- -0.399 ----- -0.162 -2.422 ----- RESID 53 (Q): -1.626 -0.722 ----- 0.505 -2.200 -0.798 RESID 54 (G): 1.314 ----- ----- 0.210 ----- -0.430 RESID 55 (A): 0.018 -1.185 0.210 0.298 -1.371 -2.471 RESID 56 (A): -1.061 -0.857 1.126 0.148 -1.243 -0.714 RESID 57 (S): -0.490 0.061 ----- -1.213 0.355 -0.579 RESID 58 (P): ----- -0.345 1.309 0.230 -0.487 ----- RESID 59 (E): 2.634 -0.521 1.933 0.831 -1.168 -0.133 RESID 60 (L): 1.200 -0.273 2.430 0.476 -0.810 -0.165 RESID 61 (T): -3.423 -0.360 1.355 -0.376 -0.601 -0.219 RESID 62 (V): -3.440 -0.014 2.654 -0.112 -0.350 0.020 RESID 63 (S): 0.244 -0.196 1.296 0.695 -0.715 0.324 RESID 64 (G): -1.648 ----- ----- -0.335 ----- -0.382 RESID 65 (T): -1.668 -0.180 ----- -0.809 -0.806 0.320 RESID 66 (L): -1.008 -0.002 -0.028 -0.555 -1.651 0.037 RESID 67 (L): -2.524 0.268 1.568 -0.234 0.569 -0.255 RESID 68 (V): -4.291 0.445 0.149 0.477 -0.376 0.346 RESID 69 (E): -3.207 0.442 -1.506 -1.306 -0.139 -0.354 RESID 70 (A): 2.217 0.036 -0.881 0.284 0.060 0.272 RESID 71 (D): -3.549 -0.134 -1.615 -0.743 -2.116 -0.513 RESID 72 (D): -1.843 0.306 0.402 0.812 -0.608 -0.036 RESID 73 (A): 0.447 -0.139 1.981 0.729 -0.574 -0.189 RESID 74 (S): 2.256 0.021 0.784 0.746 -0.954 0.792 RESID 75 (A): -0.565 0.081 0.134 0.200 0.866 1.484 RESID 76 (K): -0.208 -0.184 0.578 0.816 0.583 0.586 RESID 77 (A): 1.548 0.064 1.164 0.497 -0.415 0.013 RESID 78 (L): 2.022 -0.003 -0.183 1.034 0.528 0.520 RESID 79 (A): -0.466 -0.203 0.340 0.390 -1.167 0.048 RESID 80 (T): 2.364 -0.211 0.670 0.761 0.144 0.276 RESID 81 (R): 1.029 -0.202 -0.584 0.709 0.419 0.359 RESID 82 (H): -1.082 0.146 -1.426 -0.881 1.124 -0.213 RESID 83 (G): 2.918 ----- 0.823 2.312 ----- -0.038 RESID 84 (L): -0.167 0.189 -1.516 -1.071 2.217 1.355 RESID 85 (N): -0.231 0.273 1.111 -0.378 0.160 0.556 RESID 86 (F): -0.010 -0.062 -1.238 0.808 0.052 0.311 RESID 87 (K): 0.766 0.215 -0.830 0.312 0.521 -0.209 RESID 88 (Q): -6.521 -0.116 11.499 0.404 ----- -0.864 RESID 89 (S): -0.006 0.180 -0.491 0.262 0.930 0.237 RESID 90 (S): -3.621 -0.048 ----- -0.369 0.790 -0.058 RESID 91 (G): 6.686 ----- -0.159 2.026 ----- 0.693 RESID 92 (G): -0.489 ----- ----- -0.348 ----- 0.697 RESID 93 (I): 3.549 0.067 1.220 -1.426 -2.079 -0.025 RESID 94 (A): 1.377 -0.040 -2.718 -0.988 2.756 0.546 RESID 95 (L): -1.654 -0.175 -1.159 0.450 2.352 0.128 RESID 96 (L): 0.905 0.134 -1.992 -0.598 1.000 0.231 RESID 97 (E): 1.063 0.207 -0.122 0.109 2.311 0.532 RESID 98 (A): -1.217 0.421 -0.282 -0.928 1.831 0.188 RESID 99 (K): -1.392 ----- ----- ----- ----- 0.518 RESID 100 (P): ----- 0.183 ----- -0.098 0.997 ----- RESID 101 (G): -4.154 ----- 0.202 0.281 ----- 0.323 RESID 102 (T): -2.346 -0.161 ----- -0.356 0.394 0.093 RESID 103 (D): -2.988 -0.074 -1.410 -0.965 0.947 0.116 RESID 104 (L): 7.238 0.025 0.504 -0.889 0.851 0.761 RESID 105 (N): -0.288 0.019 1.065 0.050 0.220 -0.199 RESID 106 (A): 2.102 -0.065 1.901 0.701 -0.556 0.286 RESID 107 (I): -0.434 0.235 -0.955 -0.974 0.228 -0.025 RESID 108 (A): 0.570 -0.095 ----- 0.549 0.135 0.799 RESID 109 (T): 1.170 -0.221 0.102 0.735 0.231 0.748 RESID 110 (K): 2.954 -0.158 2.225 1.129 -0.358 -0.330 RESID 111 (L): 2.436 -0.463 0.389 0.776 -0.692 1.253 RESID 112 (K): 1.401 0.185 2.807 0.563 0.325 0.039 RESID 113 (S): 3.341 0.118 -0.723 0.569 -0.123 0.223 RESID 114 (E): 2.362 0.057 -0.278 -0.251 -1.156 -0.581 RESID 115 (G): -0.303 ----- 0.339 0.895 ----- 0.175 RESID 116 (V): 1.558 -0.150 0.935 0.691 -1.577 0.381 RESID 117 (N): -0.660 -0.259 -0.023 0.316 -1.071 0.393 RESID 118 (V): 2.897 0.164 -0.787 -1.038 -0.820 -0.297 RESID 119 (Q): 3.757 -0.073 0.345 0.221 -0.184 0.381 RESID 120 (I): -3.270 0.123 -0.216 1.247 3.594 0.031 RESID 121 (E): -0.072 -0.064 1.242 1.295 -2.186 0.325 RESID 122 (L): 5.991 -0.045 1.357 0.685 -2.233 0.194 RESID 123 (S): 0.167 -0.254 0.625 0.721 0.327 -0.298 RESID 124 (G): 2.188 ----- 0.264 -0.164 ----- 0.586 RESID 125 (A): -2.221 -0.315 1.586 0.552 2.030 0.056 RESID 126 (E): 0.769 -0.178 1.543 1.266 0.117 0.659 RESID 127 (Q): 2.063 -0.375 0.719 -0.335 0.130 -0.091 RESID 128 (Q): -1.891 -0.132 ----- 0.132 0.054 -0.131 RESID 129 (P): ----- -0.106 -1.422 0.917 -0.473 ----- DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 117 Average Difference: -0.013 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 133 Average Difference: 0.108 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.840 ppm Count: 69 Average Difference: -0.492 +/- 1.785 ppm DATA CS_STAT_INFO CA RMS: 0.804 ppm Count: 120 Average Difference: -0.259 +/- 0.764 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 108 Average Difference: 0.165 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 118 Average Difference: -0.055 +/- 0.527 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 123.580 -1.384 RESID 2 (E): HA 4.235 4.235 4.996 -0.761 RESID 2 (E): C 175.712 175.712 174.811 0.901 RESID 2 (E): CA 56.632 56.632 55.457 1.175 RESID 2 (E): CB 29.971 29.971 32.235 -2.264 RESID 2 (E): H 8.617 8.617 8.783 -0.166 RESID 3 (S): N 116.623 116.623 117.941 -1.318 RESID 3 (S): HA 4.597 4.597 4.771 -0.174 RESID 3 (S): C 174.294 174.294 172.917 1.377 RESID 3 (S): CA 58.386 58.386 57.822 0.564 RESID 3 (S): CB 64.039 64.039 64.575 -0.536 RESID 3 (S): H 8.305 8.305 8.465 -0.160 RESID 4 (V): N 121.759 121.759 124.483 -2.724 RESID 4 (V): HA 4.309 4.309 4.436 -0.127 RESID 4 (V): C 176.177 176.177 174.947 1.230 RESID 4 (V): CA 61.709 61.709 62.261 -0.552 RESID 4 (V): CB 33.355 33.355 33.299 0.056 RESID 4 (V): H 8.303 8.303 8.428 -0.125 RESID 5 (T): N 118.335 118.335 118.906 -0.571 RESID 5 (T): HA 4.592 4.592 4.643 -0.051 RESID 5 (T): C 173.579 173.579 173.780 -0.201 RESID 5 (T): CA 62.022 62.022 61.619 0.403 RESID 5 (T): CB 70.047 70.047 70.496 -0.449 RESID 5 (T): H 8.319 8.319 8.151 0.168 RESID 6 (M): N 123.858 123.858 121.798 2.060 RESID 6 (M): CA 57.260 57.260 54.699 2.561 RESID 6 (M): CB 33.780 33.780 34.360 -0.580 RESID 6 (M): H 8.035 8.035 8.380 -0.345 RESID 7 (D): HA 4.497 4.497 4.781 -0.284 RESID 7 (D): CA 55.150 55.150 53.828 1.322 RESID 7 (D): CB 41.264 41.264 42.331 -1.067 RESID 8 (G): N 114.130 114.130 107.110 7.020 RESID 8 (G): CA 45.613 45.613 44.385 1.228 RESID 8 (G): H 8.386 8.386 8.181 0.205 RESID 9 (K): N 120.803 120.803 121.880 -1.077 RESID 9 (K): HA 4.344 4.344 4.598 -0.254 RESID 9 (K): H 8.021 8.021 8.331 -0.310 RESID 10 (Q): N 120.522 120.522 121.093 -0.571 RESID 10 (Q): HA 4.467 4.467 4.721 -0.254 RESID 10 (Q): CA 55.281 55.281 55.278 0.003 RESID 10 (Q): CB 30.410 30.410 30.944 -0.534 RESID 10 (Q): H 8.246 8.246 8.217 0.029 RESID 11 (Y): N 121.213 121.213 120.801 0.412 RESID 11 (Y): HA 4.299 4.299 5.259 -0.960 RESID 11 (Y): CA 56.949 56.949 57.523 -0.574 RESID 11 (Y): CB 43.274 43.274 41.292 1.982 RESID 11 (Y): H 8.873 8.873 8.880 -0.007 RESID 12 (S): N 117.406 117.406 116.499 0.907 RESID 12 (S): HA 4.715 4.715 4.719 -0.004 RESID 12 (S): CA 57.374 57.374 58.352 -0.978 RESID 12 (S): CB 63.946 63.946 64.162 -0.216 RESID 12 (S): H 9.047 9.047 8.553 0.494 RESID 13 (T): N 112.091 112.091 118.146 -6.055 RESID 13 (T): HA 4.929 4.929 4.861 0.068 RESID 13 (T): CA 60.716 60.716 62.079 -1.363 RESID 13 (T): CB 71.808 71.808 69.189 2.619 RESID 13 (T): H 8.235 8.235 8.275 -0.040 RESID 14 (I): N 120.891 120.891 122.034 -1.143 RESID 14 (I): H 9.108 9.108 7.946 1.162 RESID 15 (E): N 127.598 127.598 124.301 3.297 RESID 15 (E): H 8.300 8.300 8.566 -0.266 RESID 16 (V): N 126.224 126.224 119.627 6.597 RESID 16 (V): HA 4.284 4.284 4.390 -0.106 RESID 16 (V): CA 61.835 61.835 61.280 0.555 RESID 16 (V): CB 34.896 34.896 34.767 0.129 RESID 16 (V): H 9.320 9.320 7.977 1.343 RESID 17 (N): N 123.394 123.394 121.616 1.778 RESID 17 (N): HA 5.164 5.164 4.499 0.665 RESID 17 (N): CA 53.549 53.549 53.643 -0.094 RESID 17 (N): CB 37.215 37.215 37.737 -0.522 RESID 17 (N): H 9.310 9.310 8.801 0.509 RESID 18 (G): H 9.024 9.024 8.476 0.548 RESID 19 (Q): N 119.994 119.994 118.128 1.866 RESID 19 (Q): H 7.990 7.990 8.103 -0.113 RESID 20 (T): N 117.472 117.472 112.445 5.027 RESID 20 (T): HA 4.384 4.384 4.652 -0.268 RESID 20 (T): CA 63.334 63.334 60.923 2.411 RESID 20 (T): CB 69.401 69.401 70.152 -0.751 RESID 20 (T): H 8.401 8.401 8.247 0.154 RESID 21 (Y): N 126.847 126.847 119.854 6.993 RESID 21 (Y): HA 4.162 4.162 4.614 -0.452 RESID 21 (Y): CA 57.487 57.487 57.871 -0.384 RESID 21 (Y): CB 43.330 43.330 40.596 2.734 RESID 21 (Y): H 9.367 9.367 8.382 0.985 RESID 22 (L): N 118.537 118.537 126.899 -8.362 RESID 22 (L): HA 4.192 4.192 4.940 -0.748 RESID 22 (L): CA 56.922 56.922 54.517 2.405 RESID 22 (L): CB 43.212 43.212 44.249 -1.037 RESID 22 (L): H 9.060 9.060 8.541 0.519 RESID 24 (P): HA 4.391 4.391 4.464 -0.073 RESID 24 (P): CA 63.334 63.334 63.126 0.208 RESID 24 (P): CB 32.140 32.140 32.109 0.031 RESID 25 (D): N 121.554 121.554 122.172 -0.618 RESID 25 (D): HA 4.592 4.592 4.669 -0.077 RESID 25 (D): CA 54.308 54.308 53.860 0.448 RESID 25 (D): CB 41.087 41.087 40.864 0.223 RESID 25 (D): H 8.324 8.324 8.512 -0.188 RESID 26 (N): HA 4.739 4.739 4.665 0.074 RESID 26 (N): CA 52.656 52.656 53.861 -1.205 RESID 26 (N): CB 39.132 39.132 39.823 -0.691 RESID 27 (G): N 109.206 109.206 111.304 -2.098 RESID 27 (G): CA 45.414 45.414 45.059 0.355 RESID 27 (G): H 8.494 8.494 8.653 -0.159 RESID 28 (S): N 116.238 116.238 117.042 -0.804 RESID 28 (S): HA 4.384 4.384 4.420 -0.036 RESID 28 (S): CA 60.226 60.226 58.196 2.030 RESID 28 (S): CB 63.818 63.818 64.641 -0.823 RESID 28 (S): H 8.372 8.372 8.575 -0.203 RESID 29 (K): N 121.905 121.905 123.604 -1.699 RESID 29 (K): HA 4.331 4.331 4.513 -0.182 RESID 29 (K): CA 56.353 56.353 57.281 -0.928 RESID 29 (K): CB 33.347 33.347 33.713 -0.366 RESID 29 (K): H 8.027 8.027 8.439 -0.412 RESID 30 (K): N 122.663 122.663 122.981 -0.318 RESID 30 (K): HA 4.294 4.294 4.586 -0.292 RESID 30 (K): CA 56.214 56.214 56.405 -0.191 RESID 30 (K): CB 33.171 33.171 33.837 -0.666 RESID 30 (K): H 8.223 8.223 8.608 -0.385 RESID 31 (R): N 123.469 123.469 123.763 -0.294 RESID 31 (R): HA 4.355 4.355 4.603 -0.248 RESID 31 (R): CA 56.295 56.295 55.817 0.478 RESID 31 (R): CB 31.854 31.854 31.685 0.169 RESID 31 (R): H 8.404 8.404 8.433 -0.029 RESID 32 (V): N 122.456 122.456 122.187 0.269 RESID 32 (V): HA 4.243 4.243 4.352 -0.109 RESID 32 (V): CA 62.316 62.316 61.934 0.382 RESID 32 (V): CB 32.863 32.863 33.612 -0.749 RESID 32 (V): H 8.214 8.214 8.160 0.054 RESID 33 (A): N 127.685 127.685 130.045 -2.360 RESID 33 (A): HA 4.302 4.302 4.686 -0.384 RESID 33 (A): CA 52.617 52.617 52.037 0.580 RESID 33 (A): CB 19.308 19.308 19.970 -0.662 RESID 33 (A): H 8.374 8.374 8.271 0.103 RESID 34 (R): N 119.922 119.922 121.904 -1.982 RESID 34 (R): HA 4.323 4.323 4.801 -0.478 RESID 34 (R): CA 56.820 56.820 55.942 0.878 RESID 34 (R): CB 30.160 30.160 31.418 -1.258 RESID 34 (R): H 8.652 8.652 8.748 -0.096 RESID 35 (S): N 116.881 116.881 120.463 -3.582 RESID 35 (S): HA 4.543 4.543 4.851 -0.308 RESID 35 (S): CA 58.440 58.440 57.384 1.056 RESID 35 (S): CB 64.094 64.094 64.749 -0.655 RESID 35 (S): H 8.359 8.359 8.659 -0.300 RESID 36 (L): N 124.595 124.595 121.463 3.132 RESID 36 (L): HA 4.373 4.373 5.093 -0.720 RESID 36 (L): CA 55.594 55.594 54.234 1.360 RESID 36 (L): CB 42.278 42.278 44.412 -2.134 RESID 36 (L): H 8.546 8.546 8.715 -0.169 RESID 37 (D): N 119.422 119.422 119.803 -0.381 RESID 37 (D): HA 4.592 4.592 4.961 -0.369 RESID 37 (D): CA 54.308 54.308 53.882 0.426 RESID 37 (D): CB 41.182 41.182 42.102 -0.920 RESID 37 (D): H 8.186 8.186 9.128 -0.942 RESID 38 (S): N 116.413 116.413 116.684 -0.271 RESID 38 (S): HA 4.450 4.450 4.740 -0.290 RESID 38 (S): CA 58.499 58.499 57.626 0.873 RESID 38 (S): CB 63.818 63.818 64.938 -1.120 RESID 38 (S): H 8.177 8.177 8.481 -0.304 RESID 39 (K): N 123.095 123.095 124.000 -0.905 RESID 39 (K): HA 4.337 4.337 4.623 -0.286 RESID 39 (K): CA 56.679 56.679 55.659 1.020 RESID 39 (K): CB 32.232 32.232 34.345 -2.113 RESID 39 (K): H 8.379 8.379 8.563 -0.184 RESID 40 (V): N 122.475 122.475 124.183 -1.708 RESID 40 (V): HA 4.388 4.388 4.393 -0.005 RESID 40 (V): CA 60.161 60.161 61.398 -1.238 RESID 40 (V): CB 32.615 32.615 33.352 -0.737 RESID 40 (V): H 8.069 8.069 8.506 -0.437 RESID 41 (P): HA 4.421 4.421 4.655 -0.234 RESID 41 (P): CA 62.758 62.758 63.097 -0.339 RESID 41 (P): CB 32.307 32.307 30.146 2.161 RESID 42 (Q): N 121.230 121.230 123.156 -1.926 RESID 42 (Q): HA 4.279 4.279 4.343 -0.064 RESID 42 (Q): CA 56.028 56.028 55.873 0.155 RESID 42 (Q): CB 29.719 29.719 30.446 -0.727 RESID 42 (Q): H 8.482 8.482 8.447 0.035 RESID 43 (Q): N 121.831 121.831 123.889 -2.058 RESID 43 (Q): HA 4.389 4.389 4.837 -0.448 RESID 43 (Q): CA 55.924 55.924 55.486 0.438 RESID 43 (Q): CB 29.529 29.529 30.991 -1.462 RESID 43 (Q): H 8.506 8.506 8.713 -0.207 RESID 44 (T): N 116.251 116.251 117.726 -1.475 RESID 44 (T): HA 4.302 4.302 4.736 -0.434 RESID 44 (T): CA 61.922 61.922 61.864 0.058 RESID 44 (T): CB 69.811 69.811 69.695 0.116 RESID 44 (T): H 8.231 8.231 8.837 -0.606 RESID 45 (L): N 125.046 125.046 128.390 -3.344 RESID 45 (L): HA 4.498 4.498 4.509 -0.011 RESID 45 (L): CA 55.107 55.107 56.084 -0.977 RESID 45 (L): CB 42.812 42.812 42.634 0.178 RESID 45 (L): H 8.257 8.257 8.640 -0.383 RESID 46 (R): N 120.522 120.522 123.345 -2.823 RESID 46 (R): HA 4.233 4.233 4.688 -0.455 RESID 46 (R): CA 56.464 56.464 55.087 1.377 RESID 46 (R): CB 29.971 29.971 31.666 -1.695 RESID 46 (R): H 8.007 8.007 8.460 -0.453 RESID 47 (R): N 121.010 121.010 121.281 -0.271 RESID 47 (R): H 8.324 8.324 9.465 -1.141 RESID 48 (G): CA 45.340 45.340 45.225 0.115 RESID 49 (D): N 120.513 120.513 124.495 -3.982 RESID 49 (D): HA 4.619 4.619 4.629 -0.010 RESID 49 (D): CA 54.330 54.330 54.082 0.248 RESID 49 (D): CB 41.163 41.163 41.656 -0.493 RESID 49 (D): H 8.225 8.225 8.172 0.053 RESID 50 (V): N 119.718 119.718 124.201 -4.483 RESID 50 (V): HA 4.072 4.072 4.451 -0.379 RESID 50 (V): CA 62.402 62.402 62.416 -0.014 RESID 50 (V): CB 32.794 32.794 33.243 -0.449 RESID 50 (V): H 8.024 8.024 8.310 -0.286 RESID 51 (L): N 125.249 125.249 129.177 -3.928 RESID 51 (L): HA 4.346 4.346 4.673 -0.327 RESID 51 (L): CA 55.370 55.370 55.739 -0.369 RESID 51 (L): CB 42.379 42.379 43.376 -0.997 RESID 51 (L): H 8.305 8.305 8.226 0.079 RESID 52 (M): HA 4.458 4.458 4.747 -0.289 RESID 52 (M): CA 55.417 55.417 55.572 -0.155 RESID 52 (M): CB 32.264 32.264 34.087 -1.823 RESID 53 (Q): N 121.447 121.447 122.279 -0.832 RESID 53 (Q): HA 4.307 4.307 5.030 -0.723 RESID 53 (Q): CA 56.214 56.214 55.374 0.840 RESID 53 (Q): CB 29.697 29.697 32.115 -2.418 RESID 53 (Q): H 8.373 8.373 9.011 -0.638 RESID 54 (G): N 110.484 110.484 109.054 1.430 RESID 54 (G): CA 45.250 45.250 45.553 -0.303 RESID 54 (G): H 8.456 8.456 8.588 -0.132 RESID 55 (A): N 123.673 123.673 122.099 1.574 RESID 55 (A): HA 4.307 4.307 4.449 -0.142 RESID 55 (A): C 177.397 177.397 175.617 1.780 RESID 55 (A): CA 52.617 52.617 52.558 0.059 RESID 55 (A): CB 19.308 19.308 19.918 -0.610 RESID 55 (A): H 8.113 8.113 8.136 -0.023 RESID 56 (A): N 123.295 123.295 125.214 -1.919 RESID 56 (A): HA 4.303 4.303 5.084 -0.781 RESID 56 (A): C 177.446 177.446 176.620 0.826 RESID 56 (A): CA 52.433 52.433 52.526 -0.093 RESID 56 (A): CB 19.308 19.308 19.925 -0.617 RESID 56 (A): H 8.297 8.297 8.778 -0.481 RESID 57 (S): N 116.534 116.534 117.772 -1.238 RESID 57 (S): HA 4.737 4.737 4.620 0.117 RESID 57 (S): CA 56.332 56.332 57.711 -1.379 RESID 57 (S): CB 63.567 63.567 63.411 0.156 RESID 57 (S): H 8.258 8.258 8.743 -0.485 RESID 58 (P): HA 4.402 4.402 4.624 -0.222 RESID 58 (P): C 176.874 176.874 175.353 1.521 RESID 58 (P): CA 63.357 63.357 63.338 0.019 RESID 58 (P): CB 32.035 32.035 32.629 -0.594 RESID 59 (E): N 120.545 120.545 120.662 -0.117 RESID 59 (E): HA 4.236 4.236 4.860 -0.624 RESID 59 (E): C 176.383 176.383 174.795 1.588 RESID 59 (E): CA 56.575 56.575 55.224 1.351 RESID 59 (E): CB 30.103 30.103 31.897 -1.794 RESID 59 (E): H 8.556 8.556 8.600 -0.044 RESID 60 (L): N 122.946 122.946 120.232 2.714 RESID 60 (L): HA 4.444 4.444 4.654 -0.210 RESID 60 (L): C 177.201 177.201 174.653 2.548 RESID 60 (L): CA 55.120 55.120 54.944 0.176 RESID 60 (L): CB 42.288 42.288 43.223 -0.935 RESID 60 (L): H 8.205 8.205 8.384 -0.179 RESID 61 (T): N 115.168 115.168 117.830 -2.662 RESID 61 (T): HA 4.380 4.380 4.691 -0.311 RESID 61 (T): C 174.201 174.201 172.498 1.703 RESID 61 (T): CA 61.792 61.792 62.417 -0.625 RESID 61 (T): CB 69.770 69.770 70.325 -0.555 RESID 61 (T): H 8.149 8.149 8.148 0.001 RESID 62 (V): N 121.650 121.650 125.547 -3.897 RESID 62 (V): HA 4.319 4.319 4.388 -0.069 RESID 62 (V): C 175.921 175.921 173.268 2.653 RESID 62 (V): CA 61.709 61.709 61.737 -0.028 RESID 62 (V): CB 33.355 33.355 34.499 -1.144 RESID 62 (V): H 8.091 8.091 8.450 -0.359 RESID 63 (S): N 120.076 120.076 120.204 -0.128 RESID 63 (S): HA 4.542 4.542 4.701 -0.159 RESID 63 (S): C 174.254 174.254 173.024 1.230 RESID 63 (S): CA 58.375 58.375 57.701 0.674 RESID 63 (S): CB 64.196 64.196 65.220 -1.024 RESID 63 (S): H 8.524 8.524 8.212 0.312 RESID 64 (G): N 109.912 109.912 110.568 -0.656 RESID 64 (G): CA 45.384 45.384 45.977 -0.593 RESID 64 (G): H 8.255 8.255 8.549 -0.294 RESID 65 (T): N 114.200 114.200 116.026 -1.826 RESID 65 (T): HA 4.929 4.929 5.117 -0.188 RESID 65 (T): CA 60.826 60.826 61.465 -0.639 RESID 65 (T): CB 71.805 71.805 72.608 -0.802 RESID 65 (T): H 8.468 8.468 8.296 0.172 RESID 66 (L): N 122.673 122.673 122.689 -0.016 RESID 66 (L): HA 4.921 4.921 4.852 0.069 RESID 66 (L): C 174.364 174.364 174.243 0.121 RESID 66 (L): CA 53.410 53.410 54.371 -0.961 RESID 66 (L): CB 44.450 44.450 46.393 -1.943 RESID 66 (L): H 9.054 9.054 8.901 0.153 RESID 67 (L): N 124.219 124.219 126.487 -2.268 RESID 67 (L): HA 5.208 5.208 4.923 0.285 RESID 67 (L): C 177.107 177.107 175.554 1.553 RESID 67 (L): CA 53.773 53.773 53.938 -0.165 RESID 67 (L): CB 42.206 42.206 41.527 0.679 RESID 67 (L): H 8.927 8.927 9.141 -0.214 RESID 68 (V): N 121.113 121.113 125.819 -4.706 RESID 68 (V): HA 4.856 4.856 4.251 0.605 RESID 68 (V): C 174.079 174.079 174.290 -0.211 RESID 68 (V): CA 59.858 59.858 59.783 0.075 RESID 68 (V): CB 35.015 35.015 34.757 0.258 RESID 68 (V): H 9.345 9.345 8.826 0.519 RESID 69 (E): N 127.682 127.682 130.984 -3.302 RESID 69 (E): HA 4.899 4.899 4.662 0.237 RESID 69 (E): C 173.485 173.485 174.892 -1.407 RESID 69 (E): CA 55.347 55.347 56.363 -1.016 RESID 69 (E): CB 28.971 28.971 28.905 0.066 RESID 69 (E): H 8.110 8.110 8.638 -0.528 RESID 70 (A): N 130.042 130.042 128.224 1.818 RESID 70 (A): HA 4.564 4.564 4.568 -0.004 RESID 70 (A): C 174.853 174.853 175.656 -0.803 RESID 70 (A): CA 51.704 51.704 51.416 0.288 RESID 70 (A): CB 21.431 21.431 21.163 0.268 RESID 70 (A): H 7.991 7.991 7.660 0.331 RESID 71 (D): N 117.021 117.021 120.078 -3.057 RESID 71 (D): HA 4.580 4.580 4.699 -0.119 RESID 71 (D): C 175.160 175.160 177.176 -2.016 RESID 71 (D): CA 53.043 53.043 53.674 -0.631 RESID 71 (D): CB 40.922 40.922 42.500 -1.578 RESID 71 (D): H 8.025 8.025 8.491 -0.466 RESID 72 (D): N 119.867 119.867 120.555 -0.688 RESID 72 (D): HA 4.123 4.123 3.735 0.388 RESID 72 (D): C 177.598 177.598 177.501 0.097 RESID 72 (D): CA 58.457 58.457 57.742 0.715 RESID 72 (D): CB 39.989 39.989 40.496 -0.507 RESID 72 (D): H 8.644 8.644 8.804 -0.160 RESID 73 (A): N 120.735 120.735 120.453 0.282 RESID 73 (A): HA 3.952 3.952 4.037 -0.085 RESID 73 (A): C 181.711 181.711 179.737 1.974 RESID 73 (A): CA 55.357 55.357 54.697 0.660 RESID 73 (A): CB 17.821 17.821 18.322 -0.501 RESID 73 (A): H 8.212 8.212 8.425 -0.213 RESID 74 (S): N 116.971 116.971 114.237 2.734 RESID 74 (S): HA 4.207 4.207 4.186 0.021 RESID 74 (S): C 176.918 176.918 176.203 0.715 RESID 74 (S): CA 61.632 61.632 60.351 1.281 RESID 74 (S): CB 62.233 62.233 63.227 -0.994 RESID 74 (S): H 8.376 8.376 7.401 0.975 RESID 75 (A): N 124.844 124.844 125.252 -0.408 RESID 75 (A): HA 3.822 3.822 3.745 0.077 RESID 75 (A): C 179.160 179.160 178.907 0.253 RESID 75 (A): CA 55.301 55.301 55.162 0.139 RESID 75 (A): CB 18.512 18.512 17.513 0.999 RESID 75 (A): H 9.121 9.121 7.752 1.369 RESID 76 (K): N 117.821 117.821 117.635 0.186 RESID 76 (K): HA 3.805 3.805 4.008 -0.203 RESID 76 (K): C 179.175 179.175 178.400 0.775 RESID 76 (K): CA 60.138 60.138 59.321 0.817 RESID 76 (K): CB 32.362 32.362 31.833 0.529 RESID 76 (K): H 8.306 8.306 7.745 0.561 RESID 77 (A): N 122.703 122.703 121.154 1.549 RESID 77 (A): HA 4.190 4.190 4.166 0.024 RESID 77 (A): C 180.868 180.868 179.664 1.204 RESID 77 (A): CA 55.152 55.152 54.598 0.554 RESID 77 (A): CB 17.832 17.832 18.273 -0.441 RESID 77 (A): H 7.584 7.584 7.604 -0.020 RESID 78 (L): N 120.574 120.574 118.877 1.697 RESID 78 (L): HA 4.036 4.036 4.104 -0.068 RESID 78 (L): C 178.870 178.870 179.059 -0.189 RESID 78 (L): CA 57.888 57.888 56.973 0.915 RESID 78 (L): CB 42.479 42.479 42.001 0.478 RESID 78 (L): H 8.338 8.338 7.793 0.545 RESID 79 (A): N 121.156 121.156 121.382 -0.226 RESID 79 (A): HA 3.895 3.895 4.130 -0.235 RESID 79 (A): C 179.393 179.393 178.969 0.424 RESID 79 (A): CA 55.760 55.760 55.224 0.535 RESID 79 (A): CB 17.256 17.256 18.427 -1.171 RESID 79 (A): H 8.491 8.491 8.513 -0.022 RESID 80 (T): N 114.097 114.097 112.181 1.916 RESID 80 (T): HA 4.048 4.048 4.260 -0.212 RESID 80 (T): C 177.034 177.034 176.284 0.750 RESID 80 (T): CA 66.139 66.139 65.743 0.396 RESID 80 (T): CB 69.243 69.243 68.990 0.253 RESID 80 (T): H 8.111 8.111 7.676 0.435 RESID 81 (R): N 121.321 121.321 119.991 1.330 RESID 81 (R): HA 3.943 3.943 4.115 -0.172 RESID 81 (R): C 177.546 177.546 178.090 -0.544 RESID 81 (R): CA 59.040 59.040 58.465 0.575 RESID 81 (R): CB 30.723 30.723 30.318 0.405 RESID 81 (R): H 7.893 7.893 7.565 0.328 RESID 82 (H): N 113.320 113.320 114.409 -1.089 RESID 82 (H): HA 4.709 4.709 4.559 0.150 RESID 82 (H): C 174.918 174.918 176.333 -1.415 RESID 82 (H): CA 56.162 56.162 57.262 -1.100 RESID 82 (H): CB 31.508 31.508 30.435 1.073 RESID 82 (H): H 7.684 7.684 7.936 -0.252 RESID 83 (G): N 109.763 109.763 106.912 2.851 RESID 83 (G): C 174.866 174.866 174.184 0.682 RESID 83 (G): CA 47.277 47.277 44.968 2.308 RESID 83 (G): H 7.707 7.707 7.714 -0.007 RESID 84 (L): N 119.225 119.225 118.424 0.801 RESID 84 (L): HA 4.834 4.834 4.639 0.195 RESID 84 (L): C 174.880 174.880 176.419 -1.539 RESID 84 (L): CA 52.869 52.869 54.049 -1.180 RESID 84 (L): CB 45.083 45.083 42.792 2.291 RESID 84 (L): H 8.672 8.672 7.290 1.382 RESID 85 (N): N 117.042 117.042 117.189 -0.147 RESID 85 (N): HA 5.168 5.168 4.924 0.244 RESID 85 (N): C 175.212 175.212 174.131 1.081 RESID 85 (N): CA 51.858 51.858 51.878 -0.020 RESID 85 (N): CB 40.882 40.882 41.341 -0.459 RESID 85 (N): H 8.955 8.955 7.908 1.047 RESID 86 (F): N 126.957 126.957 126.576 0.381 RESID 86 (F): HA 4.441 4.441 4.556 -0.115 RESID 86 (F): C 173.744 173.744 174.990 -1.246 RESID 86 (F): CA 58.606 58.606 57.260 1.346 RESID 86 (F): CB 39.064 39.064 39.103 -0.039 RESID 86 (F): H 9.221 9.221 8.913 0.308 RESID 87 (K): N 129.305 129.305 128.735 0.570 RESID 87 (K): HA 4.351 4.351 4.084 0.267 RESID 87 (K): C 175.203 175.203 176.195 -0.992 RESID 87 (K): CA 56.697 56.697 57.299 -0.602 RESID 87 (K): CB 33.574 33.574 33.217 0.357 RESID 87 (K): H 8.397 8.397 8.741 -0.344 RESID 88 (Q): N 110.785 110.785 114.189 -3.404 RESID 88 (Q): HA 4.391 4.391 4.303 0.088 RESID 88 (Q): C 185.308 185.308 173.337 11.971 RESID 88 (Q): CA 54.753 54.753 54.858 -0.105 RESID 88 (Q): H 6.855 6.855 7.938 -1.083 RESID 89 (S): N 113.927 113.927 113.691 0.236 RESID 89 (S): HA 5.298 5.298 5.138 0.160 RESID 89 (S): C 173.757 173.757 174.079 -0.322 RESID 89 (S): CA 56.776 56.776 57.114 -0.338 RESID 89 (S): CB 67.417 67.417 65.881 1.536 RESID 89 (S): H 8.718 8.718 8.385 0.333 RESID 90 (S): N 114.246 114.246 118.338 -4.092 RESID 90 (S): HA 4.597 4.597 4.600 -0.003 RESID 90 (S): CA 58.356 58.356 57.916 0.439 RESID 90 (S): CB 63.952 63.952 63.167 0.785 RESID 90 (S): H 8.479 8.479 8.519 -0.040 RESID 91 (G): N 116.101 116.101 108.458 7.643 RESID 91 (G): C 174.853 174.853 174.277 0.576 RESID 91 (G): CA 47.155 47.155 45.773 1.382 RESID 91 (G): H 8.490 8.490 8.297 0.193 RESID 92 (G): N 107.199 107.199 106.333 0.866 RESID 92 (G): CA 44.666 44.666 45.261 -0.595 RESID 92 (G): H 8.914 8.914 8.177 0.737 RESID 93 (I): N 118.958 118.958 118.047 0.911 RESID 93 (I): HA 4.738 4.738 4.958 -0.220 RESID 93 (I): C 175.050 175.050 173.866 1.184 RESID 93 (I): CA 58.535 58.535 59.053 -0.518 RESID 93 (I): CB 38.109 38.109 40.710 -2.601 RESID 93 (I): H 7.540 7.540 7.625 -0.085 RESID 94 (A): N 131.032 131.032 129.252 1.780 RESID 94 (A): HA 4.728 4.728 5.169 -0.441 RESID 94 (A): C 174.512 174.512 177.143 -2.631 RESID 94 (A): CA 50.438 50.438 50.159 0.279 RESID 94 (A): CB 21.812 21.812 19.951 1.861 RESID 94 (A): H 9.561 9.561 9.147 0.414 RESID 95 (L): N 123.066 123.066 124.512 -1.446 RESID 95 (L): HA 4.963 4.963 5.085 -0.122 RESID 95 (L): C 174.922 174.922 175.970 -1.048 RESID 95 (L): CA 54.515 54.515 54.517 -0.002 RESID 95 (L): CB 43.205 43.205 41.004 2.201 RESID 95 (L): H 8.641 8.641 8.111 0.530 RESID 96 (L): N 124.843 124.843 124.271 0.572 RESID 96 (L): HA 5.171 5.171 5.233 -0.062 RESID 96 (L): C 175.059 175.059 176.947 -1.888 RESID 96 (L): CA 52.639 52.639 52.917 -0.279 RESID 96 (L): CB 44.269 44.269 43.875 0.394 RESID 96 (L): H 9.235 9.235 9.093 0.142 RESID 97 (E): N 121.306 121.306 120.847 0.459 RESID 97 (E): HA 4.859 4.859 4.568 0.291 RESID 97 (E): C 175.343 175.343 175.119 0.224 RESID 97 (E): CA 55.091 55.091 55.094 -0.003 RESID 97 (E): CB 33.415 33.415 31.011 2.404 RESID 97 (E): H 9.113 9.113 8.256 0.857 RESID 98 (A): N 126.658 126.658 127.507 -0.849 RESID 98 (A): HA 4.774 4.774 4.317 0.457 RESID 98 (A): C 176.880 176.880 177.399 -0.519 RESID 98 (A): CA 50.595 50.595 51.704 -1.109 RESID 98 (A): CB 21.383 21.383 19.760 1.623 RESID 98 (A): H 8.731 8.731 8.444 0.287 RESID 99 (K): N 121.674 121.674 122.725 -1.051 RESID 99 (K): H 8.636 8.636 8.346 0.290 RESID 100 (P): HA 4.462 4.462 4.290 0.172 RESID 100 (P): CA 63.488 63.488 63.581 -0.093 RESID 100 (P): CB 32.186 32.186 31.161 1.025 RESID 101 (G): N 110.695 110.695 115.002 -4.307 RESID 101 (G): C 174.676 174.676 174.478 0.198 RESID 101 (G): CA 45.183 45.183 44.875 0.308 RESID 101 (G): H 8.709 8.709 8.313 0.396 RESID 102 (T): N 116.771 116.771 118.945 -2.174 RESID 102 (T): HA 4.134 4.134 4.366 -0.232 RESID 102 (T): CA 62.998 62.998 63.101 -0.103 RESID 102 (T): CB 69.736 69.736 69.711 0.025 RESID 102 (T): H 7.652 7.652 7.567 0.085 RESID 103 (D): N 125.950 125.950 127.856 -1.906 RESID 103 (D): HA 4.704 4.704 4.838 -0.134 RESID 103 (D): C 175.907 175.907 177.115 -1.208 RESID 103 (D): CA 52.747 52.747 53.994 -1.247 RESID 103 (D): CB 39.987 39.987 39.454 0.533 RESID 103 (D): H 8.849 8.849 8.685 0.164 RESID 104 (L): N 127.195 127.195 120.166 7.029 RESID 104 (L): HA 3.871 3.871 3.850 0.021 RESID 104 (L): C 178.528 178.528 177.899 0.629 RESID 104 (L): CA 57.428 57.428 58.198 -0.770 RESID 104 (L): CB 42.182 42.182 41.418 0.764 RESID 104 (L): H 8.464 8.464 7.607 0.857 RESID 105 (N): N 116.748 116.748 117.151 -0.403 RESID 105 (N): HA 4.337 4.337 4.295 0.042 RESID 105 (N): C 177.999 177.999 176.840 1.159 RESID 105 (N): CA 56.542 56.542 56.316 0.226 RESID 105 (N): CB 38.225 38.225 38.128 0.097 RESID 105 (N): H 8.225 8.225 8.349 -0.124 RESID 106 (A): N 123.704 123.704 121.746 1.958 RESID 106 (A): HA 4.086 4.086 4.132 -0.046 RESID 106 (A): C 181.021 181.021 179.452 1.569 RESID 106 (A): CA 54.884 54.884 54.324 0.560 RESID 106 (A): CB 17.983 17.983 18.489 -0.506 RESID 106 (A): H 7.810 7.810 7.493 0.317 RESID 107 (I): N 118.676 118.676 118.813 -0.137 RESID 107 (I): HA 3.654 3.654 3.485 0.169 RESID 107 (I): C 177.324 177.324 178.256 -0.932 RESID 107 (I): CA 63.835 63.835 64.687 -0.852 RESID 107 (I): CB 37.607 37.607 37.415 0.192 RESID 107 (I): H 7.582 7.582 7.419 0.163 RESID 108 (A): N 122.550 122.550 121.499 1.051 RESID 108 (A): HA 3.801 3.801 3.924 -0.123 RESID 108 (A): CA 56.078 56.078 55.112 0.966 RESID 108 (A): CB 17.937 17.937 17.883 0.054 RESID 108 (A): H 8.551 8.551 7.788 0.763 RESID 109 (T): N 113.975 113.975 112.960 1.015 RESID 109 (T): HA 3.806 3.806 4.055 -0.249 RESID 109 (T): C 176.632 176.632 176.418 0.214 RESID 109 (T): CA 67.362 67.362 66.511 0.851 RESID 109 (T): CB 68.554 68.554 68.434 0.120 RESID 109 (T): H 8.197 8.197 7.382 0.815 RESID 110 (K): N 123.603 123.603 120.799 2.804 RESID 110 (K): HA 4.077 4.077 4.261 -0.184 RESID 110 (K): C 179.640 179.640 177.829 1.811 RESID 110 (K): CA 59.365 59.365 57.644 1.721 RESID 110 (K): CB 32.071 32.071 32.011 0.060 RESID 110 (K): H 7.656 7.656 7.841 -0.185 RESID 111 (L): N 120.492 120.492 119.210 1.282 RESID 111 (L): HA 3.857 3.857 4.223 -0.366 RESID 111 (L): C 179.289 179.289 178.960 0.329 RESID 111 (L): CA 58.115 58.115 57.782 0.334 RESID 111 (L): CB 41.115 41.115 41.733 -0.618 RESID 111 (L): H 8.441 8.441 7.386 1.055 RESID 112 (K): N 120.305 120.305 118.184 2.121 RESID 112 (K): HA 4.441 4.441 4.233 0.208 RESID 112 (K): C 181.574 181.574 178.800 2.774 RESID 112 (K): CA 59.611 59.611 58.917 0.694 RESID 112 (K): CB 32.293 32.293 31.960 0.333 RESID 112 (K): H 8.452 8.452 8.086 0.366 RESID 113 (S): N 116.992 116.992 114.269 2.723 RESID 113 (S): HA 4.389 4.389 4.257 0.132 RESID 113 (S): C 175.200 175.200 175.756 -0.556 RESID 113 (S): CA 61.260 61.260 60.764 0.496 RESID 113 (S): CB 62.863 62.863 63.047 -0.184 RESID 113 (S): H 7.995 7.995 7.791 0.204 RESID 114 (E): N 120.677 120.677 118.886 1.791 RESID 114 (E): HA 4.431 4.431 4.382 0.049 RESID 114 (E): C 176.506 176.506 176.849 -0.343 RESID 114 (E): CA 56.312 56.312 56.486 -0.174 RESID 114 (E): CB 29.397 29.397 30.937 -1.540 RESID 114 (E): H 7.577 7.577 7.903 -0.326 RESID 115 (G): N 107.383 107.383 107.709 -0.326 RESID 115 (G): C 174.019 174.019 173.521 0.498 RESID 115 (G): CA 45.498 45.498 44.770 0.728 RESID 115 (G): H 7.947 7.947 7.702 0.245 RESID 116 (V): N 121.389 121.389 120.634 0.755 RESID 116 (V): HA 4.132 4.132 4.178 -0.046 RESID 116 (V): C 175.092 175.092 175.094 -0.002 RESID 116 (V): CA 61.077 61.077 60.555 0.522 RESID 116 (V): CB 33.043 33.043 32.574 0.469 RESID 116 (V): H 7.704 7.704 7.448 0.256 RESID 117 (N): N 125.670 125.670 127.437 -1.767 RESID 117 (N): HA 4.794 4.794 4.892 -0.098 RESID 117 (N): C 173.847 173.847 173.992 -0.145 RESID 117 (N): CA 53.204 53.204 53.889 -0.685 RESID 117 (N): CB 38.001 38.001 38.899 -0.898 RESID 117 (N): H 9.161 9.161 8.378 0.783 RESID 118 (V): N 121.648 121.648 117.448 4.200 RESID 118 (V): HA 5.273 5.273 5.027 0.246 RESID 118 (V): C 173.553 173.553 173.905 -0.352 RESID 118 (V): CA 58.505 58.505 58.937 -0.432 RESID 118 (V): CB 35.089 35.089 35.438 -0.349 RESID 118 (V): H 7.811 7.811 7.901 -0.090 RESID 119 (Q): N 124.298 124.298 120.341 3.957 RESID 119 (Q): HA 4.653 4.653 4.703 -0.050 RESID 119 (Q): C 174.263 174.263 173.838 0.425 RESID 119 (Q): CA 54.243 54.243 54.084 0.159 RESID 119 (Q): CB 32.526 32.526 32.399 0.127 RESID 119 (Q): H 8.746 8.746 8.226 0.520 RESID 120 (I): N 122.997 122.997 126.737 -3.740 RESID 120 (I): HA 4.448 4.448 4.259 0.189 RESID 120 (I): C 175.616 175.616 175.552 0.064 RESID 120 (I): CA 60.957 60.957 60.001 0.956 RESID 120 (I): CB 39.930 39.930 36.422 3.508 RESID 120 (I): H 8.670 8.670 8.577 0.093 RESID 121 (E): N 128.460 128.460 128.469 -0.009 RESID 121 (E): HA 4.495 4.495 4.569 -0.074 RESID 121 (E): C 175.490 175.490 174.616 0.874 RESID 121 (E): CA 55.649 55.649 53.796 1.853 RESID 121 (E): CB 31.190 31.190 33.443 -2.253 RESID 121 (E): H 8.641 8.641 8.708 -0.067 RESID 122 (L): N 126.756 126.756 119.816 6.940 RESID 122 (L): HA 4.579 4.579 4.682 -0.103 RESID 122 (L): C 177.291 177.291 176.162 1.129 RESID 122 (L): CA 54.512 54.512 53.337 1.175 RESID 122 (L): CB 42.422 42.422 44.686 -2.264 RESID 122 (L): H 8.642 8.642 8.332 0.310 RESID 123 (S): N 117.273 117.273 115.370 1.903 RESID 123 (S): HA 4.430 4.430 4.551 -0.121 RESID 123 (S): C 175.066 175.066 174.311 0.755 RESID 123 (S): CA 58.499 58.499 58.030 0.469 RESID 123 (S): CB 63.946 63.946 62.625 1.321 RESID 123 (S): H 8.496 8.496 8.965 -0.469 RESID 124 (G): N 111.280 111.280 108.634 2.646 RESID 124 (G): C 174.099 174.099 173.922 0.177 RESID 124 (G): CA 45.379 45.379 46.147 -0.768 RESID 124 (G): H 8.566 8.566 8.256 0.310 RESID 125 (A): N 123.586 123.586 122.544 1.042 RESID 125 (A): HA 4.307 4.307 4.133 0.174 RESID 125 (A): C 177.915 177.915 177.250 0.665 RESID 125 (A): CA 52.617 52.617 53.926 -1.309 RESID 125 (A): CB 19.308 19.308 18.762 0.546 RESID 125 (A): H 8.158 8.158 8.365 -0.207 RESID 126 (E): N 120.076 120.076 117.217 2.859 RESID 126 (E): HA 4.351 4.351 4.539 -0.188 RESID 126 (E): C 176.544 176.544 175.497 1.047 RESID 126 (E): CA 56.883 56.883 54.732 2.151 RESID 126 (E): CB 30.610 30.610 32.033 -1.423 RESID 126 (E): H 8.524 8.524 8.030 0.494 RESID 127 (Q): N 121.453 121.453 120.123 1.330 RESID 127 (Q): HA 4.307 4.307 4.192 0.115 RESID 127 (Q): C 175.691 175.691 175.788 -0.097 RESID 127 (Q): CA 55.580 55.580 56.241 -0.661 RESID 127 (Q): CB 29.703 29.703 29.463 0.240 RESID 127 (Q): H 8.356 8.356 8.464 -0.108 RESID 128 (Q): N 122.570 122.570 119.330 3.240 RESID 128 (Q): HA 4.585 4.585 4.666 -0.081 RESID 128 (Q): CA 53.744 53.744 53.546 0.198 RESID 128 (Q): CB 28.864 28.864 28.369 0.495 RESID 128 (Q): H 8.348 8.348 8.485 -0.137 RESID 129 (P): HA 4.401 4.401 4.492 -0.091 RESID 129 (P): C 175.988 175.988 177.216 -1.228 RESID 129 (P): CA 63.449 63.449 62.521 0.928 RESID 129 (P): CB 31.957 31.957 32.122 -0.165 N HA C CA CB H RESID 3 (S): -1.318 -0.174 1.377 0.564 -0.536 -0.160 RESID 4 (V): -2.724 -0.127 1.230 -0.552 0.056 -0.125 RESID 5 (T): -0.571 -0.051 -0.201 0.403 -0.449 0.168 RESID 6 (M): 2.060 ----- ----- 2.561 -0.580 -0.345 RESID 7 (D): ----- -0.284 ----- 1.322 -1.067 ----- RESID 8 (G): 7.020 ----- ----- 1.228 ----- 0.205 RESID 9 (K): -1.077 -0.254 ----- ----- ----- -0.310 RESID 10 (Q): -0.571 -0.254 ----- 0.003 -0.534 0.029 RESID 11 (Y): 0.412 -0.960 ----- -0.574 1.982 -0.007 RESID 12 (S): 0.907 -0.004 ----- -0.978 -0.216 0.494 RESID 13 (T): -6.055 0.068 ----- -1.363 2.619 -0.040 RESID 14 (I): -1.143 ----- ----- ----- ----- 1.162 RESID 15 (E): 3.297 ----- ----- ----- ----- -0.266 RESID 16 (V): 6.597 -0.106 ----- 0.555 0.129 1.343 RESID 17 (N): 1.778 0.665 ----- -0.094 -0.522 0.509 RESID 18 (G): ----- ----- ----- ----- ----- 0.548 RESID 19 (Q): 1.866 ----- ----- ----- ----- -0.113 RESID 20 (T): 5.027 -0.268 ----- 2.411 -0.751 0.154 RESID 21 (Y): 6.993 -0.452 ----- -0.384 2.734 0.985 RESID 22 (L): -8.362 -0.748 ----- 2.405 -1.037 0.519 RESID 24 (P): ----- -0.073 ----- 0.208 0.031 ----- RESID 25 (D): -0.618 -0.077 ----- 0.448 0.223 -0.188 RESID 26 (N): ----- 0.074 ----- -1.205 -0.691 ----- RESID 27 (G): -2.098 ----- ----- 0.355 ----- -0.159 RESID 28 (S): -0.804 -0.036 ----- 2.030 -0.823 -0.203 RESID 29 (K): -1.699 -0.182 ----- -0.928 -0.366 -0.412 RESID 30 (K): -0.318 -0.292 ----- -0.191 -0.666 -0.385 RESID 31 (R): -0.294 -0.248 ----- 0.478 0.169 -0.029 RESID 32 (V): 0.269 -0.109 ----- 0.382 -0.749 0.054 RESID 33 (A): -2.360 -0.384 ----- 0.580 -0.662 0.103 RESID 34 (R): -1.982 -0.478 ----- 0.878 -1.258 -0.096 RESID 35 (S): -3.582 -0.308 ----- 1.056 -0.655 -0.300 RESID 36 (L): 3.132 -0.720 ----- 1.360 -2.134 -0.169 RESID 37 (D): -0.381 -0.369 ----- 0.426 -0.920 -0.942 RESID 38 (S): -0.271 -0.290 ----- 0.873 -1.120 -0.304 RESID 39 (K): -0.905 -0.286 ----- 1.020 -2.113 -0.184 RESID 40 (V): -1.708 -0.005 ----- -1.238 -0.737 -0.437 RESID 41 (P): ----- -0.234 ----- -0.339 2.161 ----- RESID 42 (Q): -1.926 -0.064 ----- 0.155 -0.727 0.035 RESID 43 (Q): -2.058 -0.448 ----- 0.438 -1.462 -0.207 RESID 44 (T): -1.475 -0.434 ----- 0.058 0.116 -0.606 RESID 45 (L): -3.344 -0.011 ----- -0.977 0.178 -0.383 RESID 46 (R): -2.823 -0.455 ----- 1.377 -1.695 -0.453 RESID 47 (R): -0.271 ----- ----- ----- ----- -1.141 RESID 48 (G): ----- ----- ----- 0.115 ----- ----- RESID 49 (D): -3.982 -0.010 ----- 0.248 -0.493 0.053 RESID 50 (V): -4.483 -0.379 ----- -0.014 -0.449 -0.286 RESID 51 (L): -3.928 -0.327 ----- -0.369 -0.997 0.079 RESID 52 (M): ----- -0.289 ----- -0.155 -1.823 ----- RESID 53 (Q): -0.832 -0.723 ----- 0.840 -2.418 -0.638 RESID 54 (G): 1.430 ----- ----- -0.303 ----- -0.132 RESID 55 (A): 1.574 -0.142 1.780 0.059 -0.610 -0.023 RESID 56 (A): -1.919 -0.781 0.826 -0.093 -0.617 -0.481 RESID 57 (S): -1.238 0.117 ----- -1.379 0.156 -0.485 RESID 58 (P): ----- -0.222 1.521 0.019 -0.594 ----- RESID 59 (E): -0.117 -0.624 1.588 1.351 -1.794 -0.044 RESID 60 (L): 2.714 -0.210 2.548 0.176 -0.935 -0.179 RESID 61 (T): -2.662 -0.311 1.703 -0.625 -0.555 0.001 RESID 62 (V): -3.897 -0.069 2.653 -0.028 -1.144 -0.359 RESID 63 (S): -0.128 -0.159 1.230 0.674 -1.024 0.312 RESID 64 (G): -0.656 ----- ----- -0.593 ----- -0.294 RESID 65 (T): -1.826 -0.188 ----- -0.639 -0.802 0.172 RESID 66 (L): -0.016 0.069 0.121 -0.961 -1.943 0.153 RESID 67 (L): -2.268 0.285 1.553 -0.165 0.679 -0.214 RESID 68 (V): -4.706 0.605 -0.211 0.075 0.258 0.519 RESID 69 (E): -3.302 0.237 -1.407 -1.016 0.066 -0.528 RESID 70 (A): 1.818 -0.004 -0.803 0.288 0.268 0.331 RESID 71 (D): -3.057 -0.119 -2.016 -0.631 -1.578 -0.466 RESID 72 (D): -0.688 0.388 0.097 0.715 -0.507 -0.160 RESID 73 (A): 0.282 -0.085 1.974 0.660 -0.501 -0.213 RESID 74 (S): 2.734 0.021 0.715 1.281 -0.994 0.975 RESID 75 (A): -0.408 0.077 0.253 0.139 0.999 1.369 RESID 76 (K): 0.186 -0.203 0.775 0.817 0.529 0.561 RESID 77 (A): 1.549 0.024 1.204 0.554 -0.441 -0.020 RESID 78 (L): 1.697 -0.068 -0.189 0.915 0.478 0.545 RESID 79 (A): -0.226 -0.235 0.424 0.535 -1.171 -0.022 RESID 80 (T): 1.916 -0.212 0.750 0.396 0.253 0.435 RESID 81 (R): 1.330 -0.172 -0.544 0.575 0.405 0.328 RESID 82 (H): -1.089 0.150 -1.415 -1.100 1.073 -0.252 RESID 83 (G): 2.851 ----- 0.682 2.308 ----- -0.007 RESID 84 (L): 0.801 0.195 -1.539 -1.180 2.291 1.382 RESID 85 (N): -0.147 0.244 1.081 -0.020 -0.459 1.047 RESID 86 (F): 0.381 -0.115 -1.246 1.346 -0.039 0.308 RESID 87 (K): 0.570 0.267 -0.992 -0.602 0.357 -0.344 RESID 88 (Q): -3.404 0.088 11.971 -0.105 ----- -1.083 RESID 89 (S): 0.236 0.160 -0.322 -0.338 1.536 0.333 RESID 90 (S): -4.092 -0.003 ----- 0.439 0.785 -0.040 RESID 91 (G): 7.643 ----- 0.576 1.382 ----- 0.193 RESID 92 (G): 0.866 ----- ----- -0.595 ----- 0.737 RESID 93 (I): 0.911 -0.220 1.184 -0.518 -2.601 -0.085 RESID 94 (A): 1.780 -0.441 -2.631 0.279 1.861 0.414 RESID 95 (L): -1.446 -0.122 -1.048 -0.002 2.201 0.530 RESID 96 (L): 0.572 -0.062 -1.888 -0.279 0.394 0.142 RESID 97 (E): 0.459 0.291 0.224 -0.003 2.404 0.857 RESID 98 (A): -0.849 0.457 -0.519 -1.109 1.623 0.287 RESID 99 (K): -1.051 ----- ----- ----- ----- 0.290 RESID 100 (P): ----- 0.172 ----- -0.093 1.025 ----- RESID 101 (G): -4.307 ----- 0.198 0.308 ----- 0.396 RESID 102 (T): -2.174 -0.232 ----- -0.103 0.025 0.085 RESID 103 (D): -1.906 -0.134 -1.208 -1.247 0.533 0.164 RESID 104 (L): 7.029 0.021 0.629 -0.770 0.764 0.857 RESID 105 (N): -0.403 0.042 1.159 0.226 0.097 -0.124 RESID 106 (A): 1.958 -0.046 1.569 0.560 -0.506 0.317 RESID 107 (I): -0.137 0.169 -0.932 -0.852 0.192 0.163 RESID 108 (A): 1.051 -0.123 ----- 0.966 0.054 0.763 RESID 109 (T): 1.015 -0.249 0.214 0.851 0.120 0.815 RESID 110 (K): 2.804 -0.184 1.811 1.721 0.060 -0.185 RESID 111 (L): 1.282 -0.366 0.329 0.334 -0.618 1.055 RESID 112 (K): 2.121 0.208 2.774 0.694 0.333 0.366 RESID 113 (S): 2.723 0.132 -0.556 0.496 -0.184 0.204 RESID 114 (E): 1.791 0.049 -0.343 -0.174 -1.540 -0.326 RESID 115 (G): -0.326 ----- 0.498 0.728 ----- 0.245 RESID 116 (V): 0.755 -0.046 -0.002 0.522 0.469 0.256 RESID 117 (N): -1.767 -0.098 -0.145 -0.685 -0.898 0.783 RESID 118 (V): 4.200 0.246 -0.352 -0.432 -0.349 -0.090 RESID 119 (Q): 3.957 -0.050 0.425 0.159 0.127 0.520 RESID 120 (I): -3.740 0.189 0.064 0.956 3.508 0.093 RESID 121 (E): -0.009 -0.074 0.874 1.853 -2.253 -0.067 RESID 122 (L): 6.940 -0.103 1.129 1.175 -2.264 0.310 RESID 123 (S): 1.903 -0.121 0.755 0.469 1.321 -0.469 RESID 124 (G): 2.646 ----- 0.177 -0.768 ----- 0.310 RESID 125 (A): 1.042 0.174 0.665 -1.309 0.546 -0.207 RESID 126 (E): 2.859 -0.188 1.047 2.151 -1.423 0.494 RESID 127 (Q): 1.330 0.115 -0.097 -0.661 0.240 -0.108 RESID 128 (Q): 3.240 -0.081 ----- 0.198 0.495 -0.137 RESID 129 (P): ----- -0.091 -1.228 0.928 -0.165 ----- DATA CS_STAT_INFO N RMS: 2.765 ppm Count: 117 Average Difference: -0.043 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 133 Average Difference: 0.070 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.856 ppm Count: 69 Average Difference: -0.484 +/- 1.805 ppm DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 120 Average Difference: -0.229 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 108 Average Difference: 0.190 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 118 Average Difference: -0.090 +/- 0.477 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 121.723 0.473 RESID 2 (E): HA 4.235 4.235 4.540 -0.305 RESID 2 (E): C 175.712 175.712 175.699 0.013 RESID 2 (E): CA 56.632 56.632 56.588 0.044 RESID 2 (E): CB 29.971 29.971 29.703 0.268 RESID 2 (E): H 8.617 8.617 8.471 0.146 RESID 3 (S): N 116.623 116.623 120.181 -3.558 RESID 3 (S): HA 4.597 4.597 4.742 -0.145 RESID 3 (S): C 174.294 174.294 173.174 1.120 RESID 3 (S): CA 58.386 58.386 57.782 0.604 RESID 3 (S): CB 64.039 64.039 64.877 -0.839 RESID 3 (S): H 8.305 8.305 8.473 -0.168 RESID 4 (V): N 121.759 121.759 121.066 0.693 RESID 4 (V): HA 4.309 4.309 4.449 -0.140 RESID 4 (V): C 176.177 176.177 175.266 0.911 RESID 4 (V): CA 61.709 61.709 62.491 -0.782 RESID 4 (V): CB 33.355 33.355 33.107 0.248 RESID 4 (V): H 8.303 8.303 8.492 -0.189 RESID 5 (T): N 118.335 118.335 120.321 -1.986 RESID 5 (T): HA 4.592 4.592 4.604 -0.012 RESID 5 (T): C 173.579 173.579 173.764 -0.185 RESID 5 (T): CA 62.022 62.022 61.406 0.616 RESID 5 (T): CB 70.047 70.047 69.825 0.222 RESID 5 (T): H 8.319 8.319 7.895 0.424 RESID 6 (M): N 123.858 123.858 119.415 4.443 RESID 6 (M): CA 57.260 57.260 55.785 1.474 RESID 6 (M): CB 33.780 33.780 31.448 2.332 RESID 6 (M): H 8.035 8.035 8.401 -0.366 RESID 7 (D): HA 4.497 4.497 4.779 -0.282 RESID 7 (D): CA 55.150 55.150 53.821 1.329 RESID 7 (D): CB 41.264 41.264 41.931 -0.667 RESID 8 (G): N 114.130 114.130 108.170 5.960 RESID 8 (G): CA 45.613 45.613 45.059 0.554 RESID 8 (G): H 8.386 8.386 8.236 0.150 RESID 9 (K): N 120.803 120.803 121.584 -0.781 RESID 9 (K): HA 4.344 4.344 4.538 -0.194 RESID 9 (K): H 8.021 8.021 8.441 -0.420 RESID 10 (Q): N 120.522 120.522 118.965 1.557 RESID 10 (Q): HA 4.467 4.467 4.184 0.283 RESID 10 (Q): CA 55.281 55.281 54.954 0.327 RESID 10 (Q): CB 30.410 30.410 30.128 0.282 RESID 10 (Q): H 8.246 8.246 7.958 0.288 RESID 11 (Y): N 121.213 121.213 120.070 1.143 RESID 11 (Y): HA 4.299 4.299 4.959 -0.660 RESID 11 (Y): CA 56.949 56.949 57.870 -0.921 RESID 11 (Y): CB 43.274 43.274 40.249 3.025 RESID 11 (Y): H 8.873 8.873 8.575 0.298 RESID 12 (S): N 117.406 117.406 115.370 2.036 RESID 12 (S): HA 4.715 4.715 4.640 0.075 RESID 12 (S): CA 57.374 57.374 57.571 -0.197 RESID 12 (S): CB 63.946 63.946 64.003 -0.057 RESID 12 (S): H 9.047 9.047 8.383 0.664 RESID 13 (T): N 112.091 112.091 115.479 -3.388 RESID 13 (T): HA 4.929 4.929 4.521 0.408 RESID 13 (T): CA 60.716 60.716 61.864 -1.148 RESID 13 (T): CB 71.808 71.808 69.332 2.476 RESID 13 (T): H 8.235 8.235 8.171 0.064 RESID 14 (I): N 120.891 120.891 126.299 -5.408 RESID 14 (I): H 9.108 9.108 8.266 0.842 RESID 15 (E): N 127.598 127.598 128.364 -0.766 RESID 15 (E): H 8.300 8.300 8.468 -0.168 RESID 16 (V): N 126.224 126.224 123.521 2.703 RESID 16 (V): HA 4.284 4.284 4.374 -0.090 RESID 16 (V): CA 61.835 61.835 61.669 0.166 RESID 16 (V): CB 34.896 34.896 33.447 1.449 RESID 16 (V): H 9.320 9.320 8.241 1.079 RESID 17 (N): N 123.394 123.394 125.707 -2.313 RESID 17 (N): HA 5.164 5.164 4.418 0.746 RESID 17 (N): CA 53.549 53.549 54.252 -0.703 RESID 17 (N): CB 37.215 37.215 37.137 0.078 RESID 17 (N): H 9.310 9.310 9.327 -0.017 RESID 18 (G): H 9.024 9.024 8.403 0.621 RESID 19 (Q): N 119.994 119.994 120.105 -0.111 RESID 19 (Q): H 7.990 7.990 8.026 -0.036 RESID 20 (T): N 117.472 117.472 114.962 2.510 RESID 20 (T): HA 4.384 4.384 4.690 -0.306 RESID 20 (T): CA 63.334 63.334 61.300 2.034 RESID 20 (T): CB 69.401 69.401 70.619 -1.218 RESID 20 (T): H 8.401 8.401 8.380 0.021 RESID 21 (Y): N 126.847 126.847 122.883 3.964 RESID 21 (Y): HA 4.162 4.162 4.609 -0.447 RESID 21 (Y): CA 57.487 57.487 58.337 -0.850 RESID 21 (Y): CB 43.330 43.330 39.278 4.052 RESID 21 (Y): H 9.367 9.367 8.482 0.885 RESID 22 (L): N 118.537 118.537 125.736 -7.199 RESID 22 (L): HA 4.192 4.192 4.786 -0.594 RESID 22 (L): CA 56.922 56.922 53.907 3.015 RESID 22 (L): CB 43.212 43.212 44.646 -1.434 RESID 22 (L): H 9.060 9.060 8.321 0.739 RESID 24 (P): HA 4.391 4.391 4.569 -0.178 RESID 24 (P): CA 63.334 63.334 62.782 0.552 RESID 24 (P): CB 32.140 32.140 32.712 -0.572 RESID 25 (D): N 121.554 121.554 121.430 0.124 RESID 25 (D): HA 4.592 4.592 4.860 -0.268 RESID 25 (D): CA 54.308 54.308 54.416 -0.108 RESID 25 (D): CB 41.087 41.087 41.819 -0.732 RESID 25 (D): H 8.324 8.324 8.580 -0.256 RESID 26 (N): HA 4.739 4.739 5.123 -0.384 RESID 26 (N): CA 52.656 52.656 53.257 -0.601 RESID 26 (N): CB 39.132 39.132 40.165 -1.033 RESID 27 (G): N 109.206 109.206 109.479 -0.273 RESID 27 (G): CA 45.414 45.414 44.660 0.754 RESID 27 (G): H 8.494 8.494 8.652 -0.158 RESID 28 (S): N 116.238 116.238 116.177 0.061 RESID 28 (S): HA 4.384 4.384 4.954 -0.570 RESID 28 (S): CA 60.226 60.226 58.055 2.171 RESID 28 (S): CB 63.818 63.818 64.238 -0.420 RESID 28 (S): H 8.372 8.372 8.766 -0.394 RESID 29 (K): N 121.905 121.905 123.422 -1.517 RESID 29 (K): HA 4.331 4.331 4.845 -0.514 RESID 29 (K): CA 56.353 56.353 55.469 0.883 RESID 29 (K): CB 33.347 33.347 34.550 -1.203 RESID 29 (K): H 8.027 8.027 8.409 -0.382 RESID 30 (K): N 122.663 122.663 122.122 0.541 RESID 30 (K): HA 4.294 4.294 4.813 -0.519 RESID 30 (K): CA 56.214 56.214 55.069 1.145 RESID 30 (K): CB 33.171 33.171 35.230 -2.059 RESID 30 (K): H 8.223 8.223 8.953 -0.730 RESID 31 (R): N 123.469 123.469 120.363 3.106 RESID 31 (R): HA 4.355 4.355 5.000 -0.645 RESID 31 (R): CA 56.295 56.295 55.174 1.121 RESID 31 (R): CB 31.854 31.854 31.611 0.243 RESID 31 (R): H 8.404 8.404 8.762 -0.358 RESID 32 (V): N 122.456 122.456 114.872 7.584 RESID 32 (V): HA 4.243 4.243 5.024 -0.781 RESID 32 (V): CA 62.316 62.316 60.754 1.562 RESID 32 (V): CB 32.863 32.863 35.033 -2.170 RESID 32 (V): H 8.214 8.214 8.944 -0.730 RESID 33 (A): N 127.685 127.685 127.719 -0.034 RESID 33 (A): HA 4.302 4.302 4.499 -0.197 RESID 33 (A): CA 52.617 52.617 51.972 0.645 RESID 33 (A): CB 19.308 19.308 20.553 -1.246 RESID 33 (A): H 8.374 8.374 8.522 -0.148 RESID 34 (R): N 119.922 119.922 121.632 -1.710 RESID 34 (R): HA 4.323 4.323 4.644 -0.321 RESID 34 (R): CA 56.820 56.820 56.330 0.490 RESID 34 (R): CB 30.160 30.160 29.779 0.381 RESID 34 (R): H 8.652 8.652 8.516 0.136 RESID 35 (S): N 116.881 116.881 117.554 -0.673 RESID 35 (S): HA 4.543 4.543 4.534 0.009 RESID 35 (S): CA 58.440 58.440 58.188 0.252 RESID 35 (S): CB 64.094 64.094 63.793 0.301 RESID 35 (S): H 8.359 8.359 8.352 0.007 RESID 36 (L): N 124.595 124.595 125.575 -0.980 RESID 36 (L): HA 4.373 4.373 4.837 -0.464 RESID 36 (L): CA 55.594 55.594 55.262 0.332 RESID 36 (L): CB 42.278 42.278 43.767 -1.489 RESID 36 (L): H 8.546 8.546 8.863 -0.317 RESID 37 (D): N 119.422 119.422 124.783 -5.361 RESID 37 (D): HA 4.592 4.592 5.118 -0.526 RESID 37 (D): CA 54.308 54.308 53.519 0.789 RESID 37 (D): CB 41.182 41.182 43.085 -1.903 RESID 37 (D): H 8.186 8.186 8.817 -0.631 RESID 38 (S): N 116.413 116.413 116.386 0.027 RESID 38 (S): HA 4.450 4.450 4.707 -0.257 RESID 38 (S): CA 58.499 58.499 58.627 -0.128 RESID 38 (S): CB 63.818 63.818 64.453 -0.635 RESID 38 (S): H 8.177 8.177 8.548 -0.371 RESID 39 (K): N 123.095 123.095 122.998 0.097 RESID 39 (K): HA 4.337 4.337 4.457 -0.120 RESID 39 (K): CA 56.679 56.679 56.964 -0.284 RESID 39 (K): CB 32.232 32.232 33.644 -1.412 RESID 39 (K): H 8.379 8.379 8.393 -0.014 RESID 40 (V): N 122.475 122.475 123.002 -0.527 RESID 40 (V): HA 4.388 4.388 4.291 0.097 RESID 40 (V): CA 60.161 60.161 61.290 -1.129 RESID 40 (V): CB 32.615 32.615 33.377 -0.762 RESID 40 (V): H 8.069 8.069 8.499 -0.430 RESID 41 (P): HA 4.421 4.421 4.610 -0.189 RESID 41 (P): CA 62.758 62.758 63.013 -0.255 RESID 41 (P): CB 32.307 32.307 31.348 0.959 RESID 42 (Q): N 121.230 121.230 122.875 -1.645 RESID 42 (Q): HA 4.279 4.279 4.415 -0.136 RESID 42 (Q): CA 56.028 56.028 56.004 0.024 RESID 42 (Q): CB 29.719 29.719 30.566 -0.847 RESID 42 (Q): H 8.482 8.482 8.695 -0.213 RESID 43 (Q): N 121.831 121.831 123.015 -1.184 RESID 43 (Q): HA 4.389 4.389 4.770 -0.381 RESID 43 (Q): CA 55.924 55.924 55.157 0.767 RESID 43 (Q): CB 29.529 29.529 31.144 -1.615 RESID 43 (Q): H 8.506 8.506 8.757 -0.251 RESID 44 (T): N 116.251 116.251 118.009 -1.758 RESID 44 (T): HA 4.302 4.302 4.473 -0.171 RESID 44 (T): CA 61.922 61.922 62.457 -0.535 RESID 44 (T): CB 69.811 69.811 69.697 0.114 RESID 44 (T): H 8.231 8.231 8.364 -0.133 RESID 45 (L): N 125.046 125.046 127.789 -2.743 RESID 45 (L): HA 4.498 4.498 4.727 -0.229 RESID 45 (L): CA 55.107 55.107 55.524 -0.417 RESID 45 (L): CB 42.812 42.812 43.376 -0.564 RESID 45 (L): H 8.257 8.257 8.476 -0.219 RESID 46 (R): N 120.522 120.522 123.872 -3.350 RESID 46 (R): HA 4.233 4.233 4.607 -0.374 RESID 46 (R): CA 56.464 56.464 55.117 1.347 RESID 46 (R): CB 29.971 29.971 31.663 -1.692 RESID 46 (R): H 8.007 8.007 8.511 -0.504 RESID 47 (R): N 121.010 121.010 121.217 -0.207 RESID 47 (R): H 8.324 8.324 8.722 -0.398 RESID 48 (G): CA 45.340 45.340 45.070 0.270 RESID 49 (D): N 120.513 120.513 121.359 -0.846 RESID 49 (D): HA 4.619 4.619 5.069 -0.450 RESID 49 (D): CA 54.330 54.330 53.400 0.930 RESID 49 (D): CB 41.163 41.163 43.446 -2.283 RESID 49 (D): H 8.225 8.225 8.942 -0.717 RESID 50 (V): N 119.718 119.718 121.849 -2.131 RESID 50 (V): HA 4.072 4.072 4.307 -0.235 RESID 50 (V): CA 62.402 62.402 62.203 0.199 RESID 50 (V): CB 32.794 32.794 33.268 -0.474 RESID 50 (V): H 8.024 8.024 8.305 -0.281 RESID 51 (L): N 125.249 125.249 129.214 -3.965 RESID 51 (L): HA 4.346 4.346 4.849 -0.503 RESID 51 (L): CA 55.370 55.370 55.460 -0.090 RESID 51 (L): CB 42.379 42.379 43.726 -1.347 RESID 51 (L): H 8.305 8.305 8.374 -0.069 RESID 52 (M): HA 4.458 4.458 4.560 -0.102 RESID 52 (M): CA 55.417 55.417 55.460 -0.043 RESID 52 (M): CB 32.264 32.264 33.775 -1.511 RESID 53 (Q): N 121.447 121.447 121.879 -0.432 RESID 53 (Q): HA 4.307 4.307 5.105 -0.798 RESID 53 (Q): CA 56.214 56.214 55.931 0.283 RESID 53 (Q): CB 29.697 29.697 31.650 -1.953 RESID 53 (Q): H 8.373 8.373 9.124 -0.751 RESID 54 (G): N 110.484 110.484 108.618 1.866 RESID 54 (G): CA 45.250 45.250 44.920 0.330 RESID 54 (G): H 8.456 8.456 8.917 -0.461 RESID 55 (A): N 123.673 123.673 123.925 -0.252 RESID 55 (A): HA 4.307 4.307 5.472 -1.165 RESID 55 (A): C 177.397 177.397 177.421 -0.024 RESID 55 (A): CA 52.617 52.617 52.662 -0.045 RESID 55 (A): CB 19.308 19.308 20.284 -0.976 RESID 55 (A): H 8.113 8.113 10.624 -2.511 RESID 56 (A): N 123.295 123.295 124.854 -1.559 RESID 56 (A): HA 4.303 4.303 5.271 -0.968 RESID 56 (A): C 177.446 177.446 176.038 1.408 RESID 56 (A): CA 52.433 52.433 51.916 0.517 RESID 56 (A): CB 19.308 19.308 20.474 -1.166 RESID 56 (A): H 8.297 8.297 9.356 -1.059 RESID 57 (S): N 116.534 116.534 115.571 0.963 RESID 57 (S): HA 4.737 4.737 4.641 0.096 RESID 57 (S): CA 56.332 56.332 57.511 -1.179 RESID 57 (S): CB 63.567 63.567 62.793 0.774 RESID 57 (S): H 8.258 8.258 8.753 -0.495 RESID 58 (P): HA 4.402 4.402 4.807 -0.405 RESID 58 (P): C 176.874 176.874 175.934 0.940 RESID 58 (P): CA 63.357 63.357 63.272 0.085 RESID 58 (P): CB 32.035 32.035 32.590 -0.555 RESID 59 (E): N 120.545 120.545 117.503 3.042 RESID 59 (E): HA 4.236 4.236 4.796 -0.560 RESID 59 (E): C 176.383 176.383 174.454 1.929 RESID 59 (E): CA 56.575 56.575 55.699 0.876 RESID 59 (E): CB 30.103 30.103 31.401 -1.298 RESID 59 (E): H 8.556 8.556 8.663 -0.107 RESID 60 (L): N 122.946 122.946 121.191 1.755 RESID 60 (L): HA 4.444 4.444 4.698 -0.254 RESID 60 (L): C 177.201 177.201 174.491 2.710 RESID 60 (L): CA 55.120 55.120 55.001 0.119 RESID 60 (L): CB 42.288 42.288 43.476 -1.188 RESID 60 (L): H 8.205 8.205 8.314 -0.109 RESID 61 (T): N 115.168 115.168 117.749 -2.581 RESID 61 (T): HA 4.380 4.380 4.552 -0.172 RESID 61 (T): C 174.201 174.201 172.481 1.720 RESID 61 (T): CA 61.792 61.792 62.557 -0.765 RESID 61 (T): CB 69.770 69.770 69.205 0.565 RESID 61 (T): H 8.149 8.149 8.149 -0.000 RESID 62 (V): N 121.650 121.650 122.964 -1.314 RESID 62 (V): HA 4.319 4.319 4.713 -0.394 RESID 62 (V): C 175.921 175.921 173.476 2.445 RESID 62 (V): CA 61.709 61.709 59.481 2.228 RESID 62 (V): CB 33.355 33.355 35.777 -2.422 RESID 62 (V): H 8.091 8.091 8.114 -0.023 RESID 63 (S): N 120.076 120.076 114.312 5.764 RESID 63 (S): HA 4.542 4.542 4.667 -0.125 RESID 63 (S): C 174.254 174.254 173.252 1.002 RESID 63 (S): CA 58.375 58.375 58.016 0.359 RESID 63 (S): CB 64.196 64.196 64.968 -0.772 RESID 63 (S): H 8.524 8.524 8.294 0.230 RESID 64 (G): N 109.912 109.912 109.357 0.555 RESID 64 (G): CA 45.384 45.384 45.886 -0.502 RESID 64 (G): H 8.255 8.255 8.568 -0.313 RESID 65 (T): N 114.200 114.200 115.453 -1.253 RESID 65 (T): HA 4.929 4.929 5.016 -0.087 RESID 65 (T): CA 60.826 60.826 61.693 -0.867 RESID 65 (T): CB 71.805 71.805 72.257 -0.452 RESID 65 (T): H 8.468 8.468 8.277 0.191 RESID 66 (L): N 122.673 122.673 122.593 0.080 RESID 66 (L): HA 4.921 4.921 4.796 0.125 RESID 66 (L): C 174.364 174.364 174.243 0.121 RESID 66 (L): CA 53.410 53.410 54.477 -1.067 RESID 66 (L): CB 44.450 44.450 45.980 -1.530 RESID 66 (L): H 9.054 9.054 8.900 0.154 RESID 67 (L): N 124.219 124.219 126.449 -2.230 RESID 67 (L): HA 5.208 5.208 5.021 0.187 RESID 67 (L): C 177.107 177.107 175.651 1.456 RESID 67 (L): CA 53.773 53.773 53.917 -0.144 RESID 67 (L): CB 42.206 42.206 41.760 0.447 RESID 67 (L): H 8.927 8.927 8.992 -0.065 RESID 68 (V): N 121.113 121.113 124.789 -3.676 RESID 68 (V): HA 4.856 4.856 4.337 0.519 RESID 68 (V): C 174.079 174.079 174.381 -0.302 RESID 68 (V): CA 59.858 59.858 59.652 0.206 RESID 68 (V): CB 35.015 35.015 35.133 -0.118 RESID 68 (V): H 9.345 9.345 8.823 0.522 RESID 69 (E): N 127.682 127.682 130.948 -3.266 RESID 69 (E): HA 4.899 4.899 4.497 0.402 RESID 69 (E): C 173.485 173.485 174.882 -1.397 RESID 69 (E): CA 55.347 55.347 56.104 -0.757 RESID 69 (E): CB 28.971 28.971 28.076 0.895 RESID 69 (E): H 8.110 8.110 8.446 -0.336 RESID 70 (A): N 130.042 130.042 128.299 1.743 RESID 70 (A): HA 4.564 4.564 4.609 -0.045 RESID 70 (A): C 174.853 174.853 175.707 -0.854 RESID 70 (A): CA 51.704 51.704 51.476 0.228 RESID 70 (A): CB 21.431 21.431 21.163 0.268 RESID 70 (A): H 7.991 7.991 7.758 0.233 RESID 71 (D): N 117.021 117.021 119.364 -2.343 RESID 71 (D): HA 4.580 4.580 4.792 -0.212 RESID 71 (D): C 175.160 175.160 176.915 -1.755 RESID 71 (D): CA 53.043 53.043 53.238 -0.195 RESID 71 (D): CB 40.922 40.922 42.166 -1.244 RESID 71 (D): H 8.025 8.025 8.449 -0.424 RESID 72 (D): N 119.867 119.867 119.937 -0.070 RESID 72 (D): HA 4.123 4.123 3.590 0.533 RESID 72 (D): C 177.598 177.598 177.540 0.058 RESID 72 (D): CA 58.457 58.457 56.984 1.473 RESID 72 (D): CB 39.989 39.989 40.359 -0.370 RESID 72 (D): H 8.644 8.644 8.739 -0.095 RESID 73 (A): N 120.735 120.735 120.510 0.225 RESID 73 (A): HA 3.952 3.952 3.994 -0.042 RESID 73 (A): C 181.711 181.711 179.755 1.956 RESID 73 (A): CA 55.357 55.357 54.703 0.654 RESID 73 (A): CB 17.821 17.821 18.304 -0.483 RESID 73 (A): H 8.212 8.212 8.429 -0.217 RESID 74 (S): N 116.971 116.971 114.054 2.917 RESID 74 (S): HA 4.207 4.207 4.177 0.030 RESID 74 (S): C 176.918 176.918 176.048 0.870 RESID 74 (S): CA 61.632 61.632 60.352 1.280 RESID 74 (S): CB 62.233 62.233 62.960 -0.727 RESID 74 (S): H 8.376 8.376 7.538 0.838 RESID 75 (A): N 124.844 124.844 125.535 -0.691 RESID 75 (A): HA 3.822 3.822 3.864 -0.042 RESID 75 (A): C 179.160 179.160 179.068 0.092 RESID 75 (A): CA 55.301 55.301 54.983 0.318 RESID 75 (A): CB 18.512 18.512 17.693 0.819 RESID 75 (A): H 9.121 9.121 7.073 2.048 RESID 76 (K): N 117.821 117.821 118.033 -0.212 RESID 76 (K): HA 3.805 3.805 3.980 -0.175 RESID 76 (K): C 179.175 179.175 178.666 0.509 RESID 76 (K): CA 60.138 60.138 59.292 0.846 RESID 76 (K): CB 32.362 32.362 31.811 0.551 RESID 76 (K): H 8.306 8.306 7.691 0.615 RESID 77 (A): N 122.703 122.703 121.887 0.816 RESID 77 (A): HA 4.190 4.190 4.119 0.071 RESID 77 (A): C 180.868 180.868 179.819 1.049 RESID 77 (A): CA 55.152 55.152 54.663 0.489 RESID 77 (A): CB 17.832 17.832 18.269 -0.437 RESID 77 (A): H 7.584 7.584 7.394 0.190 RESID 78 (L): N 120.574 120.574 118.522 2.052 RESID 78 (L): HA 4.036 4.036 3.997 0.039 RESID 78 (L): C 178.870 178.870 179.207 -0.337 RESID 78 (L): CA 57.888 57.888 57.121 0.767 RESID 78 (L): CB 42.479 42.479 41.905 0.574 RESID 78 (L): H 8.338 8.338 7.856 0.482 RESID 79 (A): N 121.156 121.156 121.482 -0.326 RESID 79 (A): HA 3.895 3.895 4.120 -0.225 RESID 79 (A): C 179.393 179.393 178.978 0.415 RESID 79 (A): CA 55.760 55.760 55.265 0.495 RESID 79 (A): CB 17.256 17.256 18.395 -1.139 RESID 79 (A): H 8.491 8.491 8.730 -0.239 RESID 80 (T): N 114.097 114.097 112.294 1.803 RESID 80 (T): HA 4.048 4.048 4.265 -0.217 RESID 80 (T): C 177.034 177.034 176.301 0.733 RESID 80 (T): CA 66.139 66.139 65.626 0.513 RESID 80 (T): CB 69.243 69.243 68.978 0.265 RESID 80 (T): H 8.111 8.111 7.702 0.409 RESID 81 (R): N 121.321 121.321 120.032 1.289 RESID 81 (R): HA 3.943 3.943 4.125 -0.182 RESID 81 (R): C 177.546 177.546 178.105 -0.559 RESID 81 (R): CA 59.040 59.040 58.492 0.548 RESID 81 (R): CB 30.723 30.723 30.306 0.417 RESID 81 (R): H 7.893 7.893 7.603 0.290 RESID 82 (H): N 113.320 113.320 114.423 -1.103 RESID 82 (H): HA 4.709 4.709 4.567 0.142 RESID 82 (H): C 174.918 174.918 176.327 -1.409 RESID 82 (H): CA 56.162 56.162 57.032 -0.870 RESID 82 (H): CB 31.508 31.508 30.396 1.112 RESID 82 (H): H 7.684 7.684 7.910 -0.226 RESID 83 (G): N 109.763 109.763 106.766 2.997 RESID 83 (G): C 174.866 174.866 174.155 0.711 RESID 83 (G): CA 47.277 47.277 44.989 2.288 RESID 83 (G): H 7.707 7.707 7.719 -0.012 RESID 84 (L): N 119.225 119.225 119.290 -0.065 RESID 84 (L): HA 4.834 4.834 4.494 0.340 RESID 84 (L): C 174.880 174.880 176.412 -1.532 RESID 84 (L): CA 52.869 52.869 54.181 -1.312 RESID 84 (L): CB 45.083 45.083 42.711 2.372 RESID 84 (L): H 8.672 8.672 7.305 1.367 RESID 85 (N): N 117.042 117.042 116.967 0.075 RESID 85 (N): HA 5.168 5.168 4.878 0.290 RESID 85 (N): C 175.212 175.212 174.034 1.178 RESID 85 (N): CA 51.858 51.858 52.241 -0.383 RESID 85 (N): CB 40.882 40.882 40.983 -0.101 RESID 85 (N): H 8.955 8.955 8.397 0.558 RESID 86 (F): N 126.957 126.957 127.185 -0.228 RESID 86 (F): HA 4.441 4.441 4.482 -0.041 RESID 86 (F): C 173.744 173.744 174.932 -1.188 RESID 86 (F): CA 58.606 58.606 57.979 0.627 RESID 86 (F): CB 39.064 39.064 38.520 0.544 RESID 86 (F): H 9.221 9.221 8.977 0.244 RESID 87 (K): N 129.305 129.305 127.260 2.045 RESID 87 (K): HA 4.351 4.351 4.145 0.206 RESID 87 (K): C 175.203 175.203 175.553 -0.350 RESID 87 (K): CA 56.697 56.697 57.046 -0.349 RESID 87 (K): CB 33.574 33.574 33.859 -0.285 RESID 87 (K): H 8.397 8.397 8.607 -0.210 RESID 88 (Q): N 110.785 110.785 114.534 -3.749 RESID 88 (Q): HA 4.391 4.391 4.214 0.177 RESID 88 (Q): C 185.308 185.308 173.624 11.684 RESID 88 (Q): CA 54.753 54.753 55.290 -0.537 RESID 88 (Q): H 6.855 6.855 7.553 -0.698 RESID 89 (S): N 113.927 113.927 115.106 -1.179 RESID 89 (S): HA 5.298 5.298 5.499 -0.201 RESID 89 (S): C 173.757 173.757 174.352 -0.595 RESID 89 (S): CA 56.776 56.776 56.732 0.044 RESID 89 (S): CB 67.417 67.417 66.224 1.193 RESID 89 (S): H 8.718 8.718 8.553 0.165 RESID 90 (S): N 114.246 114.246 117.790 -3.544 RESID 90 (S): HA 4.597 4.597 4.660 -0.063 RESID 90 (S): CA 58.356 58.356 58.584 -0.229 RESID 90 (S): CB 63.952 63.952 63.202 0.750 RESID 90 (S): H 8.479 8.479 8.795 -0.316 RESID 91 (G): N 116.101 116.101 110.695 5.406 RESID 91 (G): C 174.853 174.853 174.908 -0.055 RESID 91 (G): CA 47.155 47.155 45.147 2.008 RESID 91 (G): H 8.490 8.490 7.946 0.544 RESID 92 (G): N 107.199 107.199 108.210 -1.011 RESID 92 (G): CA 44.666 44.666 45.182 -0.516 RESID 92 (G): H 8.914 8.914 8.158 0.756 RESID 93 (I): N 118.958 118.958 115.424 3.534 RESID 93 (I): HA 4.738 4.738 4.830 -0.092 RESID 93 (I): C 175.050 175.050 173.422 1.628 RESID 93 (I): CA 58.535 58.535 59.958 -1.423 RESID 93 (I): CB 38.109 38.109 41.251 -3.142 RESID 93 (I): H 7.540 7.540 7.524 0.016 RESID 94 (A): N 131.032 131.032 128.253 2.779 RESID 94 (A): HA 4.728 4.728 5.106 -0.378 RESID 94 (A): C 174.512 174.512 177.440 -2.928 RESID 94 (A): CA 50.438 50.438 50.406 0.032 RESID 94 (A): CB 21.812 21.812 19.796 2.016 RESID 94 (A): H 9.561 9.561 9.130 0.431 RESID 95 (L): N 123.066 123.066 124.567 -1.501 RESID 95 (L): HA 4.963 4.963 4.871 0.092 RESID 95 (L): C 174.922 174.922 175.999 -1.077 RESID 95 (L): CA 54.515 54.515 54.516 -0.001 RESID 95 (L): CB 43.205 43.205 40.510 2.695 RESID 95 (L): H 8.641 8.641 8.697 -0.056 RESID 96 (L): N 124.843 124.843 124.436 0.407 RESID 96 (L): HA 5.171 5.171 4.985 0.186 RESID 96 (L): C 175.059 175.059 177.092 -2.033 RESID 96 (L): CA 52.639 52.639 53.601 -0.962 RESID 96 (L): CB 44.269 44.269 43.108 1.161 RESID 96 (L): H 9.235 9.235 9.105 0.130 RESID 97 (E): N 121.306 121.306 120.628 0.678 RESID 97 (E): HA 4.859 4.859 4.606 0.253 RESID 97 (E): C 175.343 175.343 175.532 -0.189 RESID 97 (E): CA 55.091 55.091 54.780 0.311 RESID 97 (E): CB 33.415 33.415 30.811 2.604 RESID 97 (E): H 9.113 9.113 8.526 0.587 RESID 98 (A): N 126.658 126.658 127.654 -0.996 RESID 98 (A): HA 4.774 4.774 4.325 0.449 RESID 98 (A): C 176.880 176.880 176.718 0.162 RESID 98 (A): CA 50.595 50.595 51.571 -0.975 RESID 98 (A): CB 21.383 21.383 19.750 1.633 RESID 98 (A): H 8.731 8.731 8.479 0.252 RESID 99 (K): N 121.674 121.674 123.434 -1.760 RESID 99 (K): H 8.636 8.636 8.177 0.459 RESID 100 (P): HA 4.462 4.462 4.339 0.123 RESID 100 (P): CA 63.488 63.488 63.458 0.030 RESID 100 (P): CB 32.186 32.186 30.854 1.332 RESID 101 (G): N 110.695 110.695 114.575 -3.880 RESID 101 (G): C 174.676 174.676 174.342 0.334 RESID 101 (G): CA 45.183 45.183 44.950 0.233 RESID 101 (G): H 8.709 8.709 8.917 -0.208 RESID 102 (T): N 116.771 116.771 119.163 -2.392 RESID 102 (T): HA 4.134 4.134 4.379 -0.245 RESID 102 (T): CA 62.998 62.998 62.712 0.286 RESID 102 (T): CB 69.736 69.736 69.485 0.251 RESID 102 (T): H 7.652 7.652 7.567 0.085 RESID 103 (D): N 125.950 125.950 129.055 -3.105 RESID 103 (D): HA 4.704 4.704 4.686 0.018 RESID 103 (D): C 175.907 175.907 177.140 -1.233 RESID 103 (D): CA 52.747 52.747 54.244 -1.497 RESID 103 (D): CB 39.987 39.987 38.965 1.022 RESID 103 (D): H 8.849 8.849 8.846 0.003 RESID 104 (L): N 127.195 127.195 119.603 7.592 RESID 104 (L): HA 3.871 3.871 3.847 0.024 RESID 104 (L): C 178.528 178.528 177.920 0.608 RESID 104 (L): CA 57.428 57.428 58.305 -0.877 RESID 104 (L): CB 42.182 42.182 41.319 0.862 RESID 104 (L): H 8.464 8.464 7.834 0.630 RESID 105 (N): N 116.748 116.748 117.249 -0.501 RESID 105 (N): HA 4.337 4.337 4.325 0.012 RESID 105 (N): C 177.999 177.999 177.251 0.748 RESID 105 (N): CA 56.542 56.542 56.725 -0.183 RESID 105 (N): CB 38.225 38.225 37.545 0.680 RESID 105 (N): H 8.225 8.225 8.437 -0.212 RESID 106 (A): N 123.704 123.704 121.578 2.126 RESID 106 (A): HA 4.086 4.086 4.138 -0.052 RESID 106 (A): C 181.021 181.021 178.688 2.333 RESID 106 (A): CA 54.884 54.884 54.280 0.604 RESID 106 (A): CB 17.983 17.983 18.469 -0.486 RESID 106 (A): H 7.810 7.810 7.496 0.314 RESID 107 (I): N 118.676 118.676 119.130 -0.454 RESID 107 (I): HA 3.654 3.654 3.529 0.125 RESID 107 (I): C 177.324 177.324 178.122 -0.798 RESID 107 (I): CA 63.835 63.835 64.169 -0.334 RESID 107 (I): CB 37.607 37.607 37.415 0.192 RESID 107 (I): H 7.582 7.582 7.073 0.509 RESID 108 (A): N 122.550 122.550 121.733 0.817 RESID 108 (A): HA 3.801 3.801 3.912 -0.111 RESID 108 (A): CA 56.078 56.078 54.923 1.155 RESID 108 (A): CB 17.937 17.937 17.923 0.014 RESID 108 (A): H 8.551 8.551 7.779 0.772 RESID 109 (T): N 113.975 113.975 113.171 0.804 RESID 109 (T): HA 3.806 3.806 4.060 -0.254 RESID 109 (T): C 176.632 176.632 176.293 0.339 RESID 109 (T): CA 67.362 67.362 66.364 0.998 RESID 109 (T): CB 68.554 68.554 68.503 0.051 RESID 109 (T): H 8.197 8.197 7.649 0.548 RESID 110 (K): N 123.603 123.603 120.828 2.775 RESID 110 (K): HA 4.077 4.077 4.236 -0.159 RESID 110 (K): C 179.640 179.640 177.777 1.863 RESID 110 (K): CA 59.365 59.365 58.534 0.831 RESID 110 (K): CB 32.071 32.071 32.518 -0.447 RESID 110 (K): H 7.656 7.656 7.850 -0.194 RESID 111 (L): N 120.492 120.492 119.591 0.901 RESID 111 (L): HA 3.857 3.857 4.193 -0.336 RESID 111 (L): C 179.289 179.289 178.858 0.431 RESID 111 (L): CA 58.115 58.115 57.618 0.497 RESID 111 (L): CB 41.115 41.115 42.032 -0.917 RESID 111 (L): H 8.441 8.441 7.439 1.002 RESID 112 (K): N 120.305 120.305 118.327 1.978 RESID 112 (K): HA 4.441 4.441 4.225 0.216 RESID 112 (K): C 181.574 181.574 178.776 2.798 RESID 112 (K): CA 59.611 59.611 58.910 0.702 RESID 112 (K): CB 32.293 32.293 31.999 0.294 RESID 112 (K): H 8.452 8.452 8.083 0.369 RESID 113 (S): N 116.992 116.992 113.754 3.238 RESID 113 (S): HA 4.389 4.389 4.256 0.133 RESID 113 (S): C 175.200 175.200 175.904 -0.704 RESID 113 (S): CA 61.260 61.260 60.585 0.675 RESID 113 (S): CB 62.863 62.863 63.065 -0.202 RESID 113 (S): H 7.995 7.995 7.819 0.176 RESID 114 (E): N 120.677 120.677 118.528 2.149 RESID 114 (E): HA 4.431 4.431 4.379 0.052 RESID 114 (E): C 176.506 176.506 177.002 -0.496 RESID 114 (E): CA 56.312 56.312 56.521 -0.209 RESID 114 (E): CB 29.397 29.397 30.885 -1.488 RESID 114 (E): H 7.577 7.577 7.909 -0.332 RESID 115 (G): N 107.383 107.383 107.781 -0.398 RESID 115 (G): C 174.019 174.019 173.525 0.494 RESID 115 (G): CA 45.498 45.498 44.770 0.728 RESID 115 (G): H 7.947 7.947 7.710 0.237 RESID 116 (V): N 121.389 121.389 120.907 0.482 RESID 116 (V): HA 4.132 4.132 4.253 -0.121 RESID 116 (V): C 175.092 175.092 175.145 -0.053 RESID 116 (V): CA 61.077 61.077 59.597 1.480 RESID 116 (V): CB 33.043 33.043 32.276 0.767 RESID 116 (V): H 7.704 7.704 7.434 0.270 RESID 117 (N): N 125.670 125.670 126.898 -1.228 RESID 117 (N): HA 4.794 4.794 4.832 -0.038 RESID 117 (N): C 173.847 173.847 173.993 -0.146 RESID 117 (N): CA 53.204 53.204 53.389 -0.185 RESID 117 (N): CB 38.001 38.001 38.836 -0.835 RESID 117 (N): H 9.161 9.161 8.818 0.343 RESID 118 (V): N 121.648 121.648 120.028 1.620 RESID 118 (V): HA 5.273 5.273 5.132 0.141 RESID 118 (V): C 173.553 173.553 173.960 -0.407 RESID 118 (V): CA 58.505 58.505 58.719 -0.214 RESID 118 (V): CB 35.089 35.089 35.300 -0.211 RESID 118 (V): H 7.811 7.811 7.776 0.035 RESID 119 (Q): N 124.298 124.298 119.925 4.373 RESID 119 (Q): HA 4.653 4.653 4.703 -0.050 RESID 119 (Q): C 174.263 174.263 174.357 -0.094 RESID 119 (Q): CA 54.243 54.243 54.028 0.215 RESID 119 (Q): CB 32.526 32.526 32.175 0.351 RESID 119 (Q): H 8.746 8.746 8.172 0.574 RESID 120 (I): N 122.997 122.997 127.351 -4.354 RESID 120 (I): HA 4.448 4.448 4.232 0.216 RESID 120 (I): C 175.616 175.616 175.777 -0.161 RESID 120 (I): CA 60.957 60.957 60.075 0.882 RESID 120 (I): CB 39.930 39.930 36.143 3.787 RESID 120 (I): H 8.670 8.670 8.637 0.033 RESID 121 (E): N 128.460 128.460 128.184 0.276 RESID 121 (E): HA 4.495 4.495 4.550 -0.055 RESID 121 (E): C 175.490 175.490 174.200 1.290 RESID 121 (E): CA 55.649 55.649 54.447 1.202 RESID 121 (E): CB 31.190 31.190 33.292 -2.102 RESID 121 (E): H 8.641 8.641 8.454 0.187 RESID 122 (L): N 126.756 126.756 119.833 6.923 RESID 122 (L): HA 4.579 4.579 4.663 -0.084 RESID 122 (L): C 177.291 177.291 176.159 1.132 RESID 122 (L): CA 54.512 54.512 53.572 0.940 RESID 122 (L): CB 42.422 42.422 44.218 -1.796 RESID 122 (L): H 8.642 8.642 8.485 0.157 RESID 123 (S): N 117.273 117.273 115.620 1.653 RESID 123 (S): HA 4.430 4.430 4.610 -0.180 RESID 123 (S): C 175.066 175.066 174.121 0.945 RESID 123 (S): CA 58.499 58.499 57.947 0.552 RESID 123 (S): CB 63.946 63.946 63.214 0.732 RESID 123 (S): H 8.496 8.496 8.945 -0.449 RESID 124 (G): N 111.280 111.280 108.003 3.277 RESID 124 (G): C 174.099 174.099 174.037 0.062 RESID 124 (G): CA 45.379 45.379 46.060 -0.681 RESID 124 (G): H 8.566 8.566 8.144 0.422 RESID 125 (A): N 123.586 123.586 123.193 0.393 RESID 125 (A): HA 4.307 4.307 4.086 0.221 RESID 125 (A): C 177.915 177.915 177.853 0.062 RESID 125 (A): CA 52.617 52.617 53.989 -1.372 RESID 125 (A): CB 19.308 19.308 18.502 0.806 RESID 125 (A): H 8.158 8.158 8.309 -0.151 RESID 126 (E): N 120.076 120.076 118.345 1.731 RESID 126 (E): HA 4.351 4.351 4.350 0.001 RESID 126 (E): C 176.544 176.544 175.654 0.890 RESID 126 (E): CA 56.883 56.883 56.132 0.751 RESID 126 (E): CB 30.610 30.610 30.619 -0.009 RESID 126 (E): H 8.524 8.524 8.266 0.258 RESID 127 (Q): N 121.453 121.453 119.830 1.623 RESID 127 (Q): HA 4.307 4.307 4.493 -0.186 RESID 127 (Q): C 175.691 175.691 175.728 -0.037 RESID 127 (Q): CA 55.580 55.580 55.041 0.539 RESID 127 (Q): CB 29.703 29.703 30.397 -0.694 RESID 127 (Q): H 8.356 8.356 8.277 0.079 RESID 128 (Q): N 122.570 122.570 121.805 0.765 RESID 128 (Q): HA 4.585 4.585 4.450 0.135 RESID 128 (Q): CA 53.744 53.744 54.766 -1.022 RESID 128 (Q): CB 28.864 28.864 28.780 0.083 RESID 128 (Q): H 8.348 8.348 8.405 -0.057 RESID 129 (P): HA 4.401 4.401 4.527 -0.126 RESID 129 (P): C 175.988 175.988 177.108 -1.120 RESID 129 (P): CA 63.449 63.449 62.436 1.013 RESID 129 (P): CB 31.957 31.957 32.462 -0.505 N HA C CA CB H RESID 3 (S): -3.558 -0.145 1.120 0.604 -0.839 -0.168 RESID 4 (V): 0.693 -0.140 0.911 -0.782 0.248 -0.189 RESID 5 (T): -1.986 -0.012 -0.185 0.616 0.222 0.424 RESID 6 (M): 4.443 ----- ----- 1.474 2.332 -0.366 RESID 7 (D): ----- -0.282 ----- 1.329 -0.667 ----- RESID 8 (G): 5.960 ----- ----- 0.554 ----- 0.150 RESID 9 (K): -0.781 -0.194 ----- ----- ----- -0.420 RESID 10 (Q): 1.557 0.283 ----- 0.327 0.282 0.288 RESID 11 (Y): 1.143 -0.660 ----- -0.921 3.025 0.298 RESID 12 (S): 2.036 0.075 ----- -0.197 -0.057 0.664 RESID 13 (T): -3.388 0.408 ----- -1.148 2.476 0.064 RESID 14 (I): -5.408 ----- ----- ----- ----- 0.842 RESID 15 (E): -0.766 ----- ----- ----- ----- -0.168 RESID 16 (V): 2.703 -0.090 ----- 0.166 1.449 1.079 RESID 17 (N): -2.313 0.746 ----- -0.703 0.078 -0.017 RESID 18 (G): ----- ----- ----- ----- ----- 0.621 RESID 19 (Q): -0.111 ----- ----- ----- ----- -0.036 RESID 20 (T): 2.510 -0.306 ----- 2.034 -1.218 0.021 RESID 21 (Y): 3.964 -0.447 ----- -0.850 4.052 0.885 RESID 22 (L): -7.199 -0.594 ----- 3.015 -1.434 0.739 RESID 24 (P): ----- -0.178 ----- 0.552 -0.572 ----- RESID 25 (D): 0.124 -0.268 ----- -0.108 -0.732 -0.256 RESID 26 (N): ----- -0.384 ----- -0.601 -1.033 ----- RESID 27 (G): -0.273 ----- ----- 0.754 ----- -0.158 RESID 28 (S): 0.061 -0.570 ----- 2.171 -0.420 -0.394 RESID 29 (K): -1.517 -0.514 ----- 0.883 -1.203 -0.382 RESID 30 (K): 0.541 -0.519 ----- 1.145 -2.059 -0.730 RESID 31 (R): 3.106 -0.645 ----- 1.121 0.243 -0.358 RESID 32 (V): 7.584 -0.781 ----- 1.562 -2.170 -0.730 RESID 33 (A): -0.034 -0.197 ----- 0.645 -1.246 -0.148 RESID 34 (R): -1.710 -0.321 ----- 0.490 0.381 0.136 RESID 35 (S): -0.673 0.009 ----- 0.252 0.301 0.007 RESID 36 (L): -0.980 -0.464 ----- 0.332 -1.489 -0.317 RESID 37 (D): -5.361 -0.526 ----- 0.789 -1.903 -0.631 RESID 38 (S): 0.027 -0.257 ----- -0.128 -0.635 -0.371 RESID 39 (K): 0.097 -0.120 ----- -0.284 -1.412 -0.014 RESID 40 (V): -0.527 0.097 ----- -1.129 -0.762 -0.430 RESID 41 (P): ----- -0.189 ----- -0.255 0.959 ----- RESID 42 (Q): -1.645 -0.136 ----- 0.024 -0.847 -0.213 RESID 43 (Q): -1.184 -0.381 ----- 0.767 -1.615 -0.251 RESID 44 (T): -1.758 -0.171 ----- -0.535 0.114 -0.133 RESID 45 (L): -2.743 -0.229 ----- -0.417 -0.564 -0.219 RESID 46 (R): -3.350 -0.374 ----- 1.347 -1.692 -0.504 RESID 47 (R): -0.207 ----- ----- ----- ----- -0.398 RESID 48 (G): ----- ----- ----- 0.270 ----- ----- RESID 49 (D): -0.846 -0.450 ----- 0.930 -2.283 -0.717 RESID 50 (V): -2.131 -0.235 ----- 0.199 -0.474 -0.281 RESID 51 (L): -3.965 -0.503 ----- -0.090 -1.347 -0.069 RESID 52 (M): ----- -0.102 ----- -0.043 -1.511 ----- RESID 53 (Q): -0.432 -0.798 ----- 0.283 -1.953 -0.751 RESID 54 (G): 1.866 ----- ----- 0.330 ----- -0.461 RESID 55 (A): -0.252 -1.165 -0.024 -0.045 -0.976 -2.511 RESID 56 (A): -1.559 -0.968 1.408 0.517 -1.166 -1.059 RESID 57 (S): 0.963 0.096 ----- -1.179 0.774 -0.495 RESID 58 (P): ----- -0.405 0.940 0.085 -0.555 ----- RESID 59 (E): 3.042 -0.560 1.929 0.876 -1.298 -0.107 RESID 60 (L): 1.755 -0.254 2.710 0.119 -1.188 -0.109 RESID 61 (T): -2.581 -0.172 1.720 -0.765 0.565 -0.000 RESID 62 (V): -1.314 -0.394 2.445 2.228 -2.422 -0.023 RESID 63 (S): 5.764 -0.125 1.002 0.359 -0.772 0.230 RESID 64 (G): 0.555 ----- ----- -0.502 ----- -0.313 RESID 65 (T): -1.253 -0.087 ----- -0.867 -0.452 0.191 RESID 66 (L): 0.080 0.125 0.121 -1.067 -1.530 0.154 RESID 67 (L): -2.230 0.187 1.456 -0.144 0.447 -0.065 RESID 68 (V): -3.676 0.519 -0.302 0.206 -0.118 0.522 RESID 69 (E): -3.266 0.402 -1.397 -0.757 0.895 -0.336 RESID 70 (A): 1.743 -0.045 -0.854 0.228 0.268 0.233 RESID 71 (D): -2.343 -0.212 -1.755 -0.195 -1.244 -0.424 RESID 72 (D): -0.070 0.533 0.058 1.473 -0.370 -0.095 RESID 73 (A): 0.225 -0.042 1.956 0.654 -0.483 -0.217 RESID 74 (S): 2.917 0.030 0.870 1.280 -0.727 0.838 RESID 75 (A): -0.691 -0.042 0.092 0.318 0.819 2.048 RESID 76 (K): -0.212 -0.175 0.509 0.846 0.551 0.615 RESID 77 (A): 0.816 0.071 1.049 0.489 -0.437 0.190 RESID 78 (L): 2.052 0.039 -0.337 0.767 0.574 0.482 RESID 79 (A): -0.326 -0.225 0.415 0.495 -1.139 -0.239 RESID 80 (T): 1.803 -0.217 0.733 0.513 0.265 0.409 RESID 81 (R): 1.289 -0.182 -0.559 0.548 0.417 0.290 RESID 82 (H): -1.103 0.142 -1.409 -0.870 1.112 -0.226 RESID 83 (G): 2.997 ----- 0.711 2.288 ----- -0.012 RESID 84 (L): -0.065 0.340 -1.532 -1.312 2.372 1.367 RESID 85 (N): 0.075 0.290 1.178 -0.383 -0.101 0.558 RESID 86 (F): -0.228 -0.041 -1.188 0.627 0.544 0.244 RESID 87 (K): 2.045 0.206 -0.350 -0.349 -0.285 -0.210 RESID 88 (Q): -3.749 0.177 11.684 -0.537 ----- -0.698 RESID 89 (S): -1.179 -0.201 -0.595 0.044 1.193 0.165 RESID 90 (S): -3.544 -0.063 ----- -0.229 0.750 -0.316 RESID 91 (G): 5.406 ----- -0.055 2.008 ----- 0.544 RESID 92 (G): -1.011 ----- ----- -0.516 ----- 0.756 RESID 93 (I): 3.534 -0.092 1.628 -1.423 -3.142 0.016 RESID 94 (A): 2.779 -0.378 -2.928 0.032 2.016 0.431 RESID 95 (L): -1.501 0.092 -1.077 -0.001 2.695 -0.056 RESID 96 (L): 0.407 0.186 -2.033 -0.962 1.161 0.130 RESID 97 (E): 0.678 0.253 -0.189 0.311 2.604 0.587 RESID 98 (A): -0.996 0.449 0.162 -0.975 1.633 0.252 RESID 99 (K): -1.760 ----- ----- ----- ----- 0.459 RESID 100 (P): ----- 0.123 ----- 0.030 1.332 ----- RESID 101 (G): -3.880 ----- 0.334 0.233 ----- -0.208 RESID 102 (T): -2.392 -0.245 ----- 0.286 0.251 0.085 RESID 103 (D): -3.105 0.018 -1.233 -1.497 1.022 0.003 RESID 104 (L): 7.592 0.024 0.608 -0.877 0.862 0.630 RESID 105 (N): -0.501 0.012 0.748 -0.183 0.680 -0.212 RESID 106 (A): 2.126 -0.052 2.333 0.604 -0.486 0.314 RESID 107 (I): -0.454 0.125 -0.798 -0.334 0.192 0.509 RESID 108 (A): 0.817 -0.111 ----- 1.155 0.014 0.772 RESID 109 (T): 0.804 -0.254 0.339 0.998 0.051 0.548 RESID 110 (K): 2.775 -0.159 1.863 0.831 -0.447 -0.194 RESID 111 (L): 0.901 -0.336 0.431 0.497 -0.917 1.002 RESID 112 (K): 1.978 0.216 2.798 0.702 0.294 0.369 RESID 113 (S): 3.238 0.133 -0.704 0.675 -0.202 0.176 RESID 114 (E): 2.149 0.052 -0.496 -0.209 -1.488 -0.332 RESID 115 (G): -0.398 ----- 0.494 0.728 ----- 0.237 RESID 116 (V): 0.482 -0.121 -0.053 1.480 0.767 0.270 RESID 117 (N): -1.228 -0.038 -0.146 -0.185 -0.835 0.343 RESID 118 (V): 1.620 0.141 -0.407 -0.214 -0.211 0.035 RESID 119 (Q): 4.373 -0.050 -0.094 0.215 0.351 0.574 RESID 120 (I): -4.354 0.216 -0.161 0.882 3.787 0.033 RESID 121 (E): 0.276 -0.055 1.290 1.202 -2.102 0.187 RESID 122 (L): 6.923 -0.084 1.132 0.940 -1.796 0.157 RESID 123 (S): 1.653 -0.180 0.945 0.552 0.732 -0.449 RESID 124 (G): 3.277 ----- 0.062 -0.681 ----- 0.422 RESID 125 (A): 0.393 0.221 0.062 -1.372 0.806 -0.151 RESID 126 (E): 1.731 0.001 0.890 0.751 -0.009 0.258 RESID 127 (Q): 1.623 -0.186 -0.037 0.539 -0.694 0.079 RESID 128 (Q): 0.765 0.135 ----- -1.022 0.083 -0.057 RESID 129 (P): ----- -0.126 -1.120 1.013 -0.505 ----- DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 117 Average Difference: -0.164 +/- 2.639 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 133 Average Difference: 0.099 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.824 ppm Count: 69 Average Difference: -0.422 +/- 1.788 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 120 Average Difference: -0.240 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 108 Average Difference: 0.101 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 118 Average Difference: -0.048 +/- 0.525 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 120.091 2.105 RESID 2 (E): HA 4.235 4.235 4.139 0.096 RESID 2 (E): C 175.712 175.712 175.202 0.510 RESID 2 (E): CA 56.632 56.632 56.767 -0.134 RESID 2 (E): CB 29.971 29.971 28.047 1.924 RESID 2 (E): H 8.617 8.617 8.527 0.090 RESID 3 (S): N 116.623 116.623 114.616 2.007 RESID 3 (S): HA 4.597 4.597 4.443 0.154 RESID 3 (S): C 174.294 174.294 174.235 0.059 RESID 3 (S): CA 58.386 58.386 57.883 0.503 RESID 3 (S): CB 64.039 64.039 63.633 0.406 RESID 3 (S): H 8.305 8.305 8.112 0.193 RESID 4 (V): N 121.759 121.759 124.793 -3.034 RESID 4 (V): HA 4.309 4.309 4.414 -0.105 RESID 4 (V): C 176.177 176.177 175.136 1.041 RESID 4 (V): CA 61.709 61.709 61.678 0.031 RESID 4 (V): CB 33.355 33.355 33.516 -0.161 RESID 4 (V): H 8.303 8.303 8.485 -0.182 RESID 5 (T): N 118.335 118.335 120.797 -2.462 RESID 5 (T): HA 4.592 4.592 4.755 -0.163 RESID 5 (T): C 173.579 173.579 173.584 -0.005 RESID 5 (T): CA 62.022 62.022 61.159 0.863 RESID 5 (T): CB 70.047 70.047 70.276 -0.229 RESID 5 (T): H 8.319 8.319 8.261 0.058 RESID 6 (M): N 123.858 123.858 120.367 3.491 RESID 6 (M): CA 57.260 57.260 55.350 1.910 RESID 6 (M): CB 33.780 33.780 34.034 -0.254 RESID 6 (M): H 8.035 8.035 8.281 -0.246 RESID 7 (D): HA 4.497 4.497 4.880 -0.383 RESID 7 (D): CA 55.150 55.150 54.142 1.008 RESID 7 (D): CB 41.264 41.264 42.100 -0.836 RESID 8 (G): N 114.130 114.130 110.099 4.031 RESID 8 (G): CA 45.613 45.613 44.335 1.278 RESID 8 (G): H 8.386 8.386 8.471 -0.085 RESID 9 (K): N 120.803 120.803 120.817 -0.014 RESID 9 (K): HA 4.344 4.344 5.102 -0.758 RESID 9 (K): H 8.021 8.021 8.931 -0.911 RESID 10 (Q): N 120.522 120.522 118.785 1.737 RESID 10 (Q): HA 4.467 4.467 4.683 -0.216 RESID 10 (Q): CA 55.281 55.281 54.909 0.372 RESID 10 (Q): CB 30.410 30.410 30.067 0.343 RESID 10 (Q): H 8.246 8.246 8.744 -0.498 RESID 11 (Y): N 121.213 121.213 119.608 1.605 RESID 11 (Y): HA 4.299 4.299 5.424 -1.125 RESID 11 (Y): CA 56.949 56.949 56.206 0.743 RESID 11 (Y): CB 43.274 43.274 41.096 2.178 RESID 11 (Y): H 8.873 8.873 8.637 0.236 RESID 12 (S): N 117.406 117.406 116.140 1.266 RESID 12 (S): HA 4.715 4.715 4.665 0.050 RESID 12 (S): CA 57.374 57.374 57.526 -0.152 RESID 12 (S): CB 63.946 63.946 64.606 -0.660 RESID 12 (S): H 9.047 9.047 8.949 0.098 RESID 13 (T): N 112.091 112.091 117.148 -5.057 RESID 13 (T): HA 4.929 4.929 4.673 0.256 RESID 13 (T): CA 60.716 60.716 61.579 -0.863 RESID 13 (T): CB 71.808 71.808 69.406 2.402 RESID 13 (T): H 8.235 8.235 8.194 0.041 RESID 14 (I): N 120.891 120.891 117.842 3.049 RESID 14 (I): H 9.108 9.108 8.038 1.070 RESID 15 (E): N 127.598 127.598 124.049 3.549 RESID 15 (E): H 8.300 8.300 8.451 -0.151 RESID 16 (V): N 126.224 126.224 119.039 7.185 RESID 16 (V): HA 4.284 4.284 4.469 -0.185 RESID 16 (V): CA 61.835 61.835 61.462 0.372 RESID 16 (V): CB 34.896 34.896 32.628 2.268 RESID 16 (V): H 9.320 9.320 8.589 0.731 RESID 17 (N): N 123.394 123.394 125.300 -1.906 RESID 17 (N): HA 5.164 5.164 4.377 0.787 RESID 17 (N): CA 53.549 53.549 53.903 -0.354 RESID 17 (N): CB 37.215 37.215 37.461 -0.246 RESID 17 (N): H 9.310 9.310 9.412 -0.102 RESID 18 (G): H 9.024 9.024 8.611 0.413 RESID 19 (Q): N 119.994 119.994 118.573 1.421 RESID 19 (Q): H 7.990 7.990 7.686 0.304 RESID 20 (T): N 117.472 117.472 120.077 -2.605 RESID 20 (T): HA 4.384 4.384 4.514 -0.130 RESID 20 (T): CA 63.334 63.334 61.675 1.659 RESID 20 (T): CB 69.401 69.401 69.419 -0.018 RESID 20 (T): H 8.401 8.401 8.360 0.041 RESID 21 (Y): N 126.847 126.847 124.099 2.748 RESID 21 (Y): HA 4.162 4.162 4.740 -0.578 RESID 21 (Y): CA 57.487 57.487 57.059 0.429 RESID 21 (Y): CB 43.330 43.330 39.016 4.314 RESID 21 (Y): H 9.367 9.367 7.906 1.461 RESID 22 (L): N 118.537 118.537 120.663 -2.126 RESID 22 (L): HA 4.192 4.192 4.929 -0.737 RESID 22 (L): CA 56.922 56.922 54.416 2.506 RESID 22 (L): CB 43.212 43.212 44.149 -0.937 RESID 22 (L): H 9.060 9.060 8.419 0.641 RESID 24 (P): HA 4.391 4.391 4.566 -0.175 RESID 24 (P): CA 63.334 63.334 62.784 0.550 RESID 24 (P): CB 32.140 32.140 32.259 -0.119 RESID 25 (D): N 121.554 121.554 122.417 -0.863 RESID 25 (D): HA 4.592 4.592 4.815 -0.223 RESID 25 (D): CA 54.308 54.308 54.012 0.296 RESID 25 (D): CB 41.087 41.087 42.254 -1.167 RESID 25 (D): H 8.324 8.324 8.498 -0.174 RESID 26 (N): HA 4.739 4.739 4.807 -0.068 RESID 26 (N): CA 52.656 52.656 53.528 -0.872 RESID 26 (N): CB 39.132 39.132 39.783 -0.651 RESID 27 (G): N 109.206 109.206 110.859 -1.653 RESID 27 (G): CA 45.414 45.414 44.286 1.127 RESID 27 (G): H 8.494 8.494 8.844 -0.350 RESID 28 (S): N 116.238 116.238 116.632 -0.394 RESID 28 (S): HA 4.384 4.384 5.072 -0.688 RESID 28 (S): CA 60.226 60.226 57.273 2.953 RESID 28 (S): CB 63.818 63.818 65.073 -1.256 RESID 28 (S): H 8.372 8.372 8.882 -0.510 RESID 29 (K): N 121.905 121.905 121.926 -0.021 RESID 29 (K): HA 4.331 4.331 4.540 -0.208 RESID 29 (K): CA 56.353 56.353 55.513 0.840 RESID 29 (K): CB 33.347 33.347 34.099 -0.752 RESID 29 (K): H 8.027 8.027 8.469 -0.442 RESID 30 (K): N 122.663 122.663 123.144 -0.481 RESID 30 (K): HA 4.294 4.294 4.494 -0.200 RESID 30 (K): CA 56.214 56.214 55.993 0.221 RESID 30 (K): CB 33.171 33.171 33.288 -0.117 RESID 30 (K): H 8.223 8.223 8.507 -0.284 RESID 31 (R): N 123.469 123.469 122.648 0.821 RESID 31 (R): HA 4.355 4.355 4.535 -0.180 RESID 31 (R): CA 56.295 56.295 56.176 0.119 RESID 31 (R): CB 31.854 31.854 30.184 1.670 RESID 31 (R): H 8.404 8.404 8.326 0.078 RESID 32 (V): N 122.456 122.456 118.818 3.638 RESID 32 (V): HA 4.243 4.243 4.294 -0.051 RESID 32 (V): CA 62.316 62.316 60.707 1.609 RESID 32 (V): CB 32.863 32.863 31.126 1.737 RESID 32 (V): H 8.214 8.214 7.708 0.506 RESID 33 (A): N 127.685 127.685 126.227 1.458 RESID 33 (A): HA 4.302 4.302 4.793 -0.491 RESID 33 (A): CA 52.617 52.617 51.639 0.979 RESID 33 (A): CB 19.308 19.308 19.584 -0.276 RESID 33 (A): H 8.374 8.374 7.999 0.375 RESID 34 (R): N 119.922 119.922 122.743 -2.821 RESID 34 (R): HA 4.323 4.323 4.489 -0.166 RESID 34 (R): CA 56.820 56.820 56.016 0.804 RESID 34 (R): CB 30.160 30.160 30.977 -0.817 RESID 34 (R): H 8.652 8.652 8.884 -0.232 RESID 35 (S): N 116.881 116.881 118.112 -1.231 RESID 35 (S): HA 4.543 4.543 4.582 -0.039 RESID 35 (S): CA 58.440 58.440 58.328 0.112 RESID 35 (S): CB 64.094 64.094 64.088 0.006 RESID 35 (S): H 8.359 8.359 8.562 -0.203 RESID 36 (L): N 124.595 124.595 125.037 -0.442 RESID 36 (L): HA 4.373 4.373 4.726 -0.353 RESID 36 (L): CA 55.594 55.594 55.795 -0.201 RESID 36 (L): CB 42.278 42.278 43.020 -0.742 RESID 36 (L): H 8.546 8.546 8.190 0.356 RESID 37 (D): N 119.422 119.422 124.881 -5.459 RESID 37 (D): HA 4.592 4.592 5.026 -0.434 RESID 37 (D): CA 54.308 54.308 53.571 0.737 RESID 37 (D): CB 41.182 41.182 42.826 -1.644 RESID 37 (D): H 8.186 8.186 8.731 -0.545 RESID 38 (S): N 116.413 116.413 118.353 -1.940 RESID 38 (S): HA 4.450 4.450 4.626 -0.176 RESID 38 (S): CA 58.499 58.499 58.739 -0.239 RESID 38 (S): CB 63.818 63.818 64.039 -0.221 RESID 38 (S): H 8.177 8.177 8.650 -0.473 RESID 39 (K): N 123.095 123.095 121.750 1.345 RESID 39 (K): HA 4.337 4.337 4.570 -0.233 RESID 39 (K): CA 56.679 56.679 57.014 -0.335 RESID 39 (K): CB 32.232 32.232 33.385 -1.153 RESID 39 (K): H 8.379 8.379 8.296 0.083 RESID 40 (V): N 122.475 122.475 121.467 1.008 RESID 40 (V): HA 4.388 4.388 4.284 0.104 RESID 40 (V): CA 60.161 60.161 61.254 -1.093 RESID 40 (V): CB 32.615 32.615 32.758 -0.143 RESID 40 (V): H 8.069 8.069 8.305 -0.236 RESID 41 (P): HA 4.421 4.421 4.689 -0.268 RESID 41 (P): CA 62.758 62.758 63.164 -0.406 RESID 41 (P): CB 32.307 32.307 32.720 -0.413 RESID 42 (Q): N 121.230 121.230 117.939 3.291 RESID 42 (Q): HA 4.279 4.279 4.555 -0.276 RESID 42 (Q): CA 56.028 56.028 55.499 0.529 RESID 42 (Q): CB 29.719 29.719 30.046 -0.327 RESID 42 (Q): H 8.482 8.482 8.743 -0.261 RESID 43 (Q): N 121.831 121.831 123.006 -1.175 RESID 43 (Q): HA 4.389 4.389 4.815 -0.426 RESID 43 (Q): CA 55.924 55.924 55.978 -0.054 RESID 43 (Q): CB 29.529 29.529 30.537 -1.008 RESID 43 (Q): H 8.506 8.506 8.889 -0.383 RESID 44 (T): N 116.251 116.251 119.166 -2.915 RESID 44 (T): HA 4.302 4.302 4.783 -0.481 RESID 44 (T): CA 61.922 61.922 61.912 0.010 RESID 44 (T): CB 69.811 69.811 69.750 0.061 RESID 44 (T): H 8.231 8.231 8.598 -0.367 RESID 45 (L): N 125.046 125.046 123.334 1.712 RESID 45 (L): HA 4.498 4.498 5.113 -0.615 RESID 45 (L): CA 55.107 55.107 54.041 1.066 RESID 45 (L): CB 42.812 42.812 44.056 -1.244 RESID 45 (L): H 8.257 8.257 8.897 -0.640 RESID 46 (R): N 120.522 120.522 120.473 0.049 RESID 46 (R): HA 4.233 4.233 5.225 -0.992 RESID 46 (R): CA 56.464 56.464 55.169 1.295 RESID 46 (R): CB 29.971 29.971 32.495 -2.524 RESID 46 (R): H 8.007 8.007 9.122 -1.115 RESID 47 (R): N 121.010 121.010 121.342 -0.332 RESID 47 (R): H 8.324 8.324 8.800 -0.476 RESID 48 (G): CA 45.340 45.340 44.406 0.934 RESID 49 (D): N 120.513 120.513 121.572 -1.059 RESID 49 (D): HA 4.619 4.619 4.912 -0.293 RESID 49 (D): CA 54.330 54.330 54.019 0.311 RESID 49 (D): CB 41.163 41.163 41.705 -0.542 RESID 49 (D): H 8.225 8.225 8.401 -0.176 RESID 50 (V): N 119.718 119.718 122.446 -2.728 RESID 50 (V): HA 4.072 4.072 4.329 -0.257 RESID 50 (V): CA 62.402 62.402 62.091 0.311 RESID 50 (V): CB 32.794 32.794 32.946 -0.152 RESID 50 (V): H 8.024 8.024 8.052 -0.028 RESID 51 (L): N 125.249 125.249 126.015 -0.766 RESID 51 (L): HA 4.346 4.346 5.229 -0.883 RESID 51 (L): CA 55.370 55.370 54.271 1.099 RESID 51 (L): CB 42.379 42.379 44.576 -2.197 RESID 51 (L): H 8.305 8.305 8.689 -0.384 RESID 52 (M): HA 4.458 4.458 4.699 -0.241 RESID 52 (M): CA 55.417 55.417 55.912 -0.495 RESID 52 (M): CB 32.264 32.264 33.685 -1.421 RESID 53 (Q): N 121.447 121.447 123.826 -2.379 RESID 53 (Q): HA 4.307 4.307 4.577 -0.270 RESID 53 (Q): CA 56.214 56.214 56.844 -0.630 RESID 53 (Q): CB 29.697 29.697 29.696 0.001 RESID 53 (Q): H 8.373 8.373 8.716 -0.343 RESID 54 (G): N 110.484 110.484 112.012 -1.528 RESID 54 (G): CA 45.250 45.250 45.033 0.217 RESID 54 (G): H 8.456 8.456 8.626 -0.170 RESID 55 (A): N 123.673 123.673 125.528 -1.855 RESID 55 (A): HA 4.307 4.307 4.488 -0.181 RESID 55 (A): C 177.397 177.397 176.672 0.725 RESID 55 (A): CA 52.617 52.617 52.273 0.344 RESID 55 (A): CB 19.308 19.308 19.947 -0.639 RESID 55 (A): H 8.113 8.113 8.151 -0.038 RESID 56 (A): N 123.295 123.295 121.474 1.821 RESID 56 (A): HA 4.303 4.303 5.007 -0.704 RESID 56 (A): C 177.446 177.446 176.407 1.039 RESID 56 (A): CA 52.433 52.433 52.197 0.236 RESID 56 (A): CB 19.308 19.308 19.683 -0.375 RESID 56 (A): H 8.297 8.297 8.252 0.045 RESID 57 (S): N 116.534 116.534 117.859 -1.325 RESID 57 (S): HA 4.737 4.737 4.790 -0.053 RESID 57 (S): CA 56.332 56.332 57.592 -1.260 RESID 57 (S): CB 63.567 63.567 63.552 0.015 RESID 57 (S): H 8.258 8.258 8.727 -0.469 RESID 58 (P): HA 4.402 4.402 4.718 -0.316 RESID 58 (P): C 176.874 176.874 175.495 1.379 RESID 58 (P): CA 63.357 63.357 63.074 0.283 RESID 58 (P): CB 32.035 32.035 32.349 -0.314 RESID 59 (E): N 120.545 120.545 118.915 1.630 RESID 59 (E): HA 4.236 4.236 4.521 -0.285 RESID 59 (E): C 176.383 176.383 174.361 2.022 RESID 59 (E): CA 56.575 56.575 55.800 0.775 RESID 59 (E): CB 30.103 30.103 30.547 -0.444 RESID 59 (E): H 8.556 8.556 8.347 0.209 RESID 60 (L): N 122.946 122.946 119.206 3.740 RESID 60 (L): HA 4.444 4.444 4.705 -0.261 RESID 60 (L): C 177.201 177.201 174.809 2.392 RESID 60 (L): CA 55.120 55.120 54.947 0.173 RESID 60 (L): CB 42.288 42.288 43.606 -1.318 RESID 60 (L): H 8.205 8.205 8.304 -0.099 RESID 61 (T): N 115.168 115.168 117.665 -2.497 RESID 61 (T): HA 4.380 4.380 4.639 -0.259 RESID 61 (T): C 174.201 174.201 172.421 1.780 RESID 61 (T): CA 61.792 61.792 62.553 -0.761 RESID 61 (T): CB 69.770 69.770 70.100 -0.331 RESID 61 (T): H 8.149 8.149 8.324 -0.175 RESID 62 (V): N 121.650 121.650 124.391 -2.741 RESID 62 (V): HA 4.319 4.319 4.383 -0.064 RESID 62 (V): C 175.921 175.921 173.551 2.370 RESID 62 (V): CA 61.709 61.709 60.884 0.825 RESID 62 (V): CB 33.355 33.355 34.914 -1.559 RESID 62 (V): H 8.091 8.091 8.104 -0.013 RESID 63 (S): N 120.076 120.076 120.480 -0.404 RESID 63 (S): HA 4.542 4.542 4.730 -0.188 RESID 63 (S): C 174.254 174.254 172.947 1.307 RESID 63 (S): CA 58.375 58.375 57.642 0.733 RESID 63 (S): CB 64.196 64.196 65.165 -0.968 RESID 63 (S): H 8.524 8.524 8.238 0.286 RESID 64 (G): N 109.912 109.912 110.576 -0.664 RESID 64 (G): CA 45.384 45.384 45.921 -0.537 RESID 64 (G): H 8.255 8.255 8.523 -0.268 RESID 65 (T): N 114.200 114.200 115.260 -1.060 RESID 65 (T): HA 4.929 4.929 5.131 -0.202 RESID 65 (T): CA 60.826 60.826 61.368 -0.542 RESID 65 (T): CB 71.805 71.805 72.380 -0.576 RESID 65 (T): H 8.468 8.468 8.336 0.132 RESID 66 (L): N 122.673 122.673 122.909 -0.236 RESID 66 (L): HA 4.921 4.921 4.776 0.145 RESID 66 (L): C 174.364 174.364 174.739 -0.375 RESID 66 (L): CA 53.410 53.410 54.750 -1.340 RESID 66 (L): CB 44.450 44.450 45.183 -0.733 RESID 66 (L): H 9.054 9.054 8.576 0.478 RESID 67 (L): N 124.219 124.219 126.807 -2.588 RESID 67 (L): HA 5.208 5.208 4.738 0.470 RESID 67 (L): C 177.107 177.107 175.756 1.351 RESID 67 (L): CA 53.773 53.773 54.510 -0.737 RESID 67 (L): CB 42.206 42.206 40.884 1.322 RESID 67 (L): H 8.927 8.927 9.145 -0.218 RESID 68 (V): N 121.113 121.113 126.010 -4.897 RESID 68 (V): HA 4.856 4.856 4.304 0.552 RESID 68 (V): C 174.079 174.079 174.301 -0.222 RESID 68 (V): CA 59.858 59.858 59.932 -0.074 RESID 68 (V): CB 35.015 35.015 34.938 0.077 RESID 68 (V): H 9.345 9.345 8.771 0.574 RESID 69 (E): N 127.682 127.682 130.676 -2.994 RESID 69 (E): HA 4.899 4.899 4.609 0.290 RESID 69 (E): C 173.485 173.485 174.914 -1.429 RESID 69 (E): CA 55.347 55.347 56.413 -1.066 RESID 69 (E): CB 28.971 28.971 28.364 0.607 RESID 69 (E): H 8.110 8.110 8.643 -0.533 RESID 70 (A): N 130.042 130.042 127.249 2.793 RESID 70 (A): HA 4.564 4.564 4.613 -0.049 RESID 70 (A): C 174.853 174.853 175.409 -0.556 RESID 70 (A): CA 51.704 51.704 51.020 0.684 RESID 70 (A): CB 21.431 21.431 21.565 -0.134 RESID 70 (A): H 7.991 7.991 8.031 -0.040 RESID 71 (D): N 117.021 117.021 119.102 -2.081 RESID 71 (D): HA 4.580 4.580 4.729 -0.149 RESID 71 (D): C 175.160 175.160 176.843 -1.683 RESID 71 (D): CA 53.043 53.043 52.826 0.217 RESID 71 (D): CB 40.922 40.922 42.904 -1.982 RESID 71 (D): H 8.025 8.025 8.355 -0.330 RESID 72 (D): N 119.867 119.867 120.288 -0.421 RESID 72 (D): HA 4.123 4.123 3.452 0.671 RESID 72 (D): C 177.598 177.598 177.224 0.374 RESID 72 (D): CA 58.457 58.457 57.327 1.130 RESID 72 (D): CB 39.989 39.989 40.111 -0.122 RESID 72 (D): H 8.644 8.644 8.488 0.156 RESID 73 (A): N 120.735 120.735 122.321 -1.586 RESID 73 (A): HA 3.952 3.952 4.028 -0.076 RESID 73 (A): C 181.711 181.711 180.014 1.697 RESID 73 (A): CA 55.357 55.357 55.045 0.312 RESID 73 (A): CB 17.821 17.821 17.992 -0.171 RESID 73 (A): H 8.212 8.212 8.331 -0.119 RESID 74 (S): N 116.971 116.971 113.760 3.211 RESID 74 (S): HA 4.207 4.207 4.220 -0.013 RESID 74 (S): C 176.918 176.918 176.440 0.478 RESID 74 (S): CA 61.632 61.632 60.769 0.863 RESID 74 (S): CB 62.233 62.233 62.945 -0.712 RESID 74 (S): H 8.376 8.376 8.157 0.219 RESID 75 (A): N 124.844 124.844 125.555 -0.711 RESID 75 (A): HA 3.822 3.822 3.885 -0.063 RESID 75 (A): C 179.160 179.160 178.806 0.354 RESID 75 (A): CA 55.301 55.301 55.070 0.231 RESID 75 (A): CB 18.512 18.512 17.771 0.741 RESID 75 (A): H 9.121 9.121 7.844 1.277 RESID 76 (K): N 117.821 117.821 118.131 -0.310 RESID 76 (K): HA 3.805 3.805 3.970 -0.165 RESID 76 (K): C 179.175 179.175 178.495 0.680 RESID 76 (K): CA 60.138 60.138 59.339 0.799 RESID 76 (K): CB 32.362 32.362 31.784 0.578 RESID 76 (K): H 8.306 8.306 7.992 0.314 RESID 77 (A): N 122.703 122.703 121.194 1.509 RESID 77 (A): HA 4.190 4.190 4.131 0.059 RESID 77 (A): C 180.868 180.868 179.707 1.161 RESID 77 (A): CA 55.152 55.152 54.698 0.454 RESID 77 (A): CB 17.832 17.832 18.244 -0.412 RESID 77 (A): H 7.584 7.584 7.532 0.052 RESID 78 (L): N 120.574 120.574 118.832 1.742 RESID 78 (L): HA 4.036 4.036 4.070 -0.034 RESID 78 (L): C 178.870 178.870 179.083 -0.213 RESID 78 (L): CA 57.888 57.888 56.894 0.994 RESID 78 (L): CB 42.479 42.479 41.964 0.515 RESID 78 (L): H 8.338 8.338 7.722 0.616 RESID 79 (A): N 121.156 121.156 121.433 -0.277 RESID 79 (A): HA 3.895 3.895 4.131 -0.236 RESID 79 (A): C 179.393 179.393 178.968 0.425 RESID 79 (A): CA 55.760 55.760 55.229 0.531 RESID 79 (A): CB 17.256 17.256 18.400 -1.144 RESID 79 (A): H 8.491 8.491 8.552 -0.061 RESID 80 (T): N 114.097 114.097 112.307 1.790 RESID 80 (T): HA 4.048 4.048 4.261 -0.213 RESID 80 (T): C 177.034 177.034 176.266 0.768 RESID 80 (T): CA 66.139 66.139 65.715 0.424 RESID 80 (T): CB 69.243 69.243 68.997 0.246 RESID 80 (T): H 8.111 8.111 7.711 0.400 RESID 81 (R): N 121.321 121.321 120.143 1.178 RESID 81 (R): HA 3.943 3.943 4.171 -0.228 RESID 81 (R): C 177.546 177.546 178.029 -0.483 RESID 81 (R): CA 59.040 59.040 58.457 0.583 RESID 81 (R): CB 30.723 30.723 30.362 0.361 RESID 81 (R): H 7.893 7.893 7.617 0.276 RESID 82 (H): N 113.320 113.320 115.077 -1.757 RESID 82 (H): HA 4.709 4.709 4.505 0.204 RESID 82 (H): C 174.918 174.918 175.898 -0.980 RESID 82 (H): CA 56.162 56.162 56.543 -0.381 RESID 82 (H): CB 31.508 31.508 30.378 1.131 RESID 82 (H): H 7.684 7.684 7.902 -0.218 RESID 83 (G): N 109.763 109.763 106.234 3.529 RESID 83 (G): C 174.866 174.866 174.226 0.640 RESID 83 (G): CA 47.277 47.277 44.914 2.363 RESID 83 (G): H 7.707 7.707 7.722 -0.015 RESID 84 (L): N 119.225 119.225 119.273 -0.048 RESID 84 (L): HA 4.834 4.834 4.568 0.266 RESID 84 (L): C 174.880 174.880 176.388 -1.508 RESID 84 (L): CA 52.869 52.869 54.082 -1.213 RESID 84 (L): CB 45.083 45.083 42.759 2.324 RESID 84 (L): H 8.672 8.672 7.343 1.329 RESID 85 (N): N 117.042 117.042 117.266 -0.224 RESID 85 (N): HA 5.168 5.168 4.893 0.275 RESID 85 (N): C 175.212 175.212 174.153 1.059 RESID 85 (N): CA 51.858 51.858 52.124 -0.266 RESID 85 (N): CB 40.882 40.882 40.952 -0.070 RESID 85 (N): H 8.955 8.955 8.379 0.576 RESID 86 (F): N 126.957 126.957 126.916 0.041 RESID 86 (F): HA 4.441 4.441 4.464 -0.023 RESID 86 (F): C 173.744 173.744 174.829 -1.085 RESID 86 (F): CA 58.606 58.606 57.839 0.767 RESID 86 (F): CB 39.064 39.064 39.088 -0.024 RESID 86 (F): H 9.221 9.221 8.990 0.231 RESID 87 (K): N 129.305 129.305 128.217 1.088 RESID 87 (K): HA 4.351 4.351 4.101 0.250 RESID 87 (K): C 175.203 175.203 175.835 -0.632 RESID 87 (K): CA 56.697 56.697 56.864 -0.167 RESID 87 (K): CB 33.574 33.574 33.699 -0.125 RESID 87 (K): H 8.397 8.397 8.727 -0.330 RESID 88 (Q): N 110.785 110.785 114.297 -3.512 RESID 88 (Q): HA 4.391 4.391 4.160 0.231 RESID 88 (Q): C 185.308 185.308 173.478 11.830 RESID 88 (Q): CA 54.753 54.753 55.149 -0.396 RESID 88 (Q): H 6.855 6.855 7.644 -0.789 RESID 89 (S): N 113.927 113.927 114.873 -0.946 RESID 89 (S): HA 5.298 5.298 5.126 0.172 RESID 89 (S): C 173.757 173.757 173.992 -0.235 RESID 89 (S): CA 56.776 56.776 57.212 -0.436 RESID 89 (S): CB 67.417 67.417 65.858 1.559 RESID 89 (S): H 8.718 8.718 8.467 0.251 RESID 90 (S): N 114.246 114.246 118.784 -4.538 RESID 90 (S): HA 4.597 4.597 4.664 -0.067 RESID 90 (S): CA 58.356 58.356 57.840 0.516 RESID 90 (S): CB 63.952 63.952 62.759 1.193 RESID 90 (S): H 8.479 8.479 8.407 0.072 RESID 91 (G): N 116.101 116.101 115.034 1.067 RESID 91 (G): C 174.853 174.853 174.677 0.176 RESID 91 (G): CA 47.155 47.155 45.281 1.874 RESID 91 (G): H 8.490 8.490 8.566 -0.076 RESID 92 (G): N 107.199 107.199 108.737 -1.538 RESID 92 (G): CA 44.666 44.666 45.114 -0.448 RESID 92 (G): H 8.914 8.914 7.848 1.066 RESID 93 (I): N 118.958 118.958 116.328 2.630 RESID 93 (I): HA 4.738 4.738 4.939 -0.201 RESID 93 (I): C 175.050 175.050 173.907 1.143 RESID 93 (I): CA 58.535 58.535 59.619 -1.084 RESID 93 (I): CB 38.109 38.109 40.344 -2.235 RESID 93 (I): H 7.540 7.540 7.620 -0.080 RESID 94 (A): N 131.032 131.032 129.444 1.588 RESID 94 (A): HA 4.728 4.728 5.151 -0.423 RESID 94 (A): C 174.512 174.512 177.487 -2.975 RESID 94 (A): CA 50.438 50.438 50.660 -0.222 RESID 94 (A): CB 21.812 21.812 19.666 2.146 RESID 94 (A): H 9.561 9.561 9.164 0.397 RESID 95 (L): N 123.066 123.066 124.778 -1.712 RESID 95 (L): HA 4.963 4.963 4.647 0.316 RESID 95 (L): C 174.922 174.922 175.604 -0.682 RESID 95 (L): CA 54.515 54.515 54.224 0.291 RESID 95 (L): CB 43.205 43.205 40.512 2.693 RESID 95 (L): H 8.641 8.641 8.278 0.363 RESID 96 (L): N 124.843 124.843 124.628 0.215 RESID 96 (L): HA 5.171 5.171 4.929 0.242 RESID 96 (L): C 175.059 175.059 177.051 -1.992 RESID 96 (L): CA 52.639 52.639 53.769 -1.130 RESID 96 (L): CB 44.269 44.269 42.989 1.280 RESID 96 (L): H 9.235 9.235 8.081 1.154 RESID 97 (E): N 121.306 121.306 120.393 0.913 RESID 97 (E): HA 4.859 4.859 4.670 0.189 RESID 97 (E): C 175.343 175.343 175.557 -0.214 RESID 97 (E): CA 55.091 55.091 54.837 0.254 RESID 97 (E): CB 33.415 33.415 30.806 2.608 RESID 97 (E): H 9.113 9.113 8.551 0.562 RESID 98 (A): N 126.658 126.658 127.959 -1.301 RESID 98 (A): HA 4.774 4.774 4.322 0.452 RESID 98 (A): C 176.880 176.880 176.703 0.177 RESID 98 (A): CA 50.595 50.595 51.521 -0.926 RESID 98 (A): CB 21.383 21.383 19.708 1.675 RESID 98 (A): H 8.731 8.731 8.458 0.273 RESID 99 (K): N 121.674 121.674 123.135 -1.461 RESID 99 (K): H 8.636 8.636 8.186 0.450 RESID 100 (P): HA 4.462 4.462 4.139 0.323 RESID 100 (P): CA 63.488 63.488 63.422 0.066 RESID 100 (P): CB 32.186 32.186 30.801 1.385 RESID 101 (G): N 110.695 110.695 113.865 -3.170 RESID 101 (G): C 174.676 174.676 174.317 0.359 RESID 101 (G): CA 45.183 45.183 44.932 0.251 RESID 101 (G): H 8.709 8.709 8.318 0.391 RESID 102 (T): N 116.771 116.771 119.626 -2.855 RESID 102 (T): HA 4.134 4.134 4.386 -0.252 RESID 102 (T): CA 62.998 62.998 63.028 -0.030 RESID 102 (T): CB 69.736 69.736 69.526 0.210 RESID 102 (T): H 7.652 7.652 7.612 0.040 RESID 103 (D): N 125.950 125.950 128.687 -2.737 RESID 103 (D): HA 4.704 4.704 4.617 0.087 RESID 103 (D): C 175.907 175.907 177.346 -1.439 RESID 103 (D): CA 52.747 52.747 54.610 -1.863 RESID 103 (D): CB 39.987 39.987 39.161 0.826 RESID 103 (D): H 8.849 8.849 8.935 -0.086 RESID 104 (L): N 127.195 127.195 119.756 7.439 RESID 104 (L): HA 3.871 3.871 3.844 0.027 RESID 104 (L): C 178.528 178.528 177.827 0.701 RESID 104 (L): CA 57.428 57.428 58.393 -0.965 RESID 104 (L): CB 42.182 42.182 41.464 0.718 RESID 104 (L): H 8.464 8.464 7.921 0.543 RESID 105 (N): N 116.748 116.748 117.414 -0.666 RESID 105 (N): HA 4.337 4.337 4.317 0.020 RESID 105 (N): C 177.999 177.999 177.223 0.776 RESID 105 (N): CA 56.542 56.542 56.660 -0.118 RESID 105 (N): CB 38.225 38.225 37.413 0.812 RESID 105 (N): H 8.225 8.225 8.480 -0.255 RESID 106 (A): N 123.704 123.704 121.290 2.414 RESID 106 (A): HA 4.086 4.086 4.161 -0.075 RESID 106 (A): C 181.021 181.021 178.673 2.348 RESID 106 (A): CA 54.884 54.884 54.173 0.711 RESID 106 (A): CB 17.983 17.983 18.491 -0.508 RESID 106 (A): H 7.810 7.810 7.439 0.371 RESID 107 (I): N 118.676 118.676 119.284 -0.608 RESID 107 (I): HA 3.654 3.654 3.551 0.103 RESID 107 (I): C 177.324 177.324 178.112 -0.788 RESID 107 (I): CA 63.835 63.835 64.365 -0.530 RESID 107 (I): CB 37.607 37.607 37.502 0.105 RESID 107 (I): H 7.582 7.582 7.147 0.435 RESID 108 (A): N 122.550 122.550 122.101 0.449 RESID 108 (A): HA 3.801 3.801 3.932 -0.131 RESID 108 (A): CA 56.078 56.078 55.288 0.790 RESID 108 (A): CB 17.937 17.937 17.850 0.087 RESID 108 (A): H 8.551 8.551 7.780 0.771 RESID 109 (T): N 113.975 113.975 113.011 0.964 RESID 109 (T): HA 3.806 3.806 3.988 -0.182 RESID 109 (T): C 176.632 176.632 176.661 -0.029 RESID 109 (T): CA 67.362 67.362 66.013 1.349 RESID 109 (T): CB 68.554 68.554 68.621 -0.067 RESID 109 (T): H 8.197 8.197 7.601 0.596 RESID 110 (K): N 123.603 123.603 120.680 2.923 RESID 110 (K): HA 4.077 4.077 4.251 -0.174 RESID 110 (K): C 179.640 179.640 178.068 1.572 RESID 110 (K): CA 59.365 59.365 57.500 1.865 RESID 110 (K): CB 32.071 32.071 32.085 -0.014 RESID 110 (K): H 7.656 7.656 7.911 -0.255 RESID 111 (L): N 120.492 120.492 119.479 1.013 RESID 111 (L): HA 3.857 3.857 4.209 -0.352 RESID 111 (L): C 179.289 179.289 178.949 0.340 RESID 111 (L): CA 58.115 58.115 57.794 0.321 RESID 111 (L): CB 41.115 41.115 41.651 -0.536 RESID 111 (L): H 8.441 8.441 7.383 1.058 RESID 112 (K): N 120.305 120.305 118.412 1.893 RESID 112 (K): HA 4.441 4.441 4.204 0.237 RESID 112 (K): C 181.574 181.574 179.052 2.522 RESID 112 (K): CA 59.611 59.611 58.933 0.678 RESID 112 (K): CB 32.293 32.293 31.926 0.367 RESID 112 (K): H 8.452 8.452 8.153 0.299 RESID 113 (S): N 116.992 116.992 114.419 2.573 RESID 113 (S): HA 4.389 4.389 4.282 0.107 RESID 113 (S): C 175.200 175.200 175.794 -0.594 RESID 113 (S): CA 61.260 61.260 60.894 0.366 RESID 113 (S): CB 62.863 62.863 62.910 -0.047 RESID 113 (S): H 7.995 7.995 7.842 0.153 RESID 114 (E): N 120.677 120.677 118.331 2.346 RESID 114 (E): HA 4.431 4.431 4.394 0.037 RESID 114 (E): C 176.506 176.506 176.984 -0.478 RESID 114 (E): CA 56.312 56.312 56.649 -0.337 RESID 114 (E): CB 29.397 29.397 30.847 -1.450 RESID 114 (E): H 7.577 7.577 7.872 -0.294 RESID 115 (G): N 107.383 107.383 107.796 -0.413 RESID 115 (G): C 174.019 174.019 173.561 0.458 RESID 115 (G): CA 45.498 45.498 44.773 0.725 RESID 115 (G): H 7.947 7.947 7.773 0.174 RESID 116 (V): N 121.389 121.389 120.774 0.615 RESID 116 (V): HA 4.132 4.132 4.222 -0.090 RESID 116 (V): C 175.092 175.092 174.714 0.378 RESID 116 (V): CA 61.077 61.077 60.025 1.052 RESID 116 (V): CB 33.043 33.043 31.814 1.230 RESID 116 (V): H 7.704 7.704 7.505 0.199 RESID 117 (N): N 125.670 125.670 126.501 -0.831 RESID 117 (N): HA 4.794 4.794 4.778 0.016 RESID 117 (N): C 173.847 173.847 174.114 -0.267 RESID 117 (N): CA 53.204 53.204 53.575 -0.371 RESID 117 (N): CB 38.001 38.001 38.847 -0.846 RESID 117 (N): H 9.161 9.161 8.687 0.474 RESID 118 (V): N 121.648 121.648 118.482 3.166 RESID 118 (V): HA 5.273 5.273 5.041 0.232 RESID 118 (V): C 173.553 173.553 173.380 0.173 RESID 118 (V): CA 58.505 58.505 58.970 -0.465 RESID 118 (V): CB 35.089 35.089 35.664 -0.575 RESID 118 (V): H 7.811 7.811 7.782 0.029 RESID 119 (Q): N 124.298 124.298 119.837 4.461 RESID 119 (Q): HA 4.653 4.653 4.698 -0.045 RESID 119 (Q): C 174.263 174.263 174.062 0.201 RESID 119 (Q): CA 54.243 54.243 54.045 0.198 RESID 119 (Q): CB 32.526 32.526 32.789 -0.263 RESID 119 (Q): H 8.746 8.746 8.238 0.508 RESID 120 (I): N 122.997 122.997 126.318 -3.321 RESID 120 (I): HA 4.448 4.448 4.240 0.208 RESID 120 (I): C 175.616 175.616 176.000 -0.384 RESID 120 (I): CA 60.957 60.957 59.895 1.062 RESID 120 (I): CB 39.930 39.930 36.371 3.559 RESID 120 (I): H 8.670 8.670 8.639 0.031 RESID 121 (E): N 128.460 128.460 127.575 0.885 RESID 121 (E): HA 4.495 4.495 4.607 -0.112 RESID 121 (E): C 175.490 175.490 174.969 0.521 RESID 121 (E): CA 55.649 55.649 54.708 0.941 RESID 121 (E): CB 31.190 31.190 33.078 -1.887 RESID 121 (E): H 8.641 8.641 8.586 0.055 RESID 122 (L): N 126.756 126.756 120.411 6.345 RESID 122 (L): HA 4.579 4.579 4.646 -0.067 RESID 122 (L): C 177.291 177.291 176.148 1.143 RESID 122 (L): CA 54.512 54.512 53.490 1.022 RESID 122 (L): CB 42.422 42.422 44.318 -1.896 RESID 122 (L): H 8.642 8.642 8.390 0.252 RESID 123 (S): N 117.273 117.273 115.804 1.469 RESID 123 (S): HA 4.430 4.430 4.650 -0.220 RESID 123 (S): C 175.066 175.066 174.120 0.946 RESID 123 (S): CA 58.499 58.499 57.752 0.747 RESID 123 (S): CB 63.946 63.946 63.514 0.431 RESID 123 (S): H 8.496 8.496 8.935 -0.439 RESID 124 (G): N 111.280 111.280 107.618 3.662 RESID 124 (G): C 174.099 174.099 173.966 0.133 RESID 124 (G): CA 45.379 45.379 46.033 -0.654 RESID 124 (G): H 8.566 8.566 8.060 0.506 RESID 125 (A): N 123.586 123.586 123.112 0.474 RESID 125 (A): HA 4.307 4.307 4.046 0.261 RESID 125 (A): C 177.915 177.915 177.250 0.665 RESID 125 (A): CA 52.617 52.617 53.784 -1.167 RESID 125 (A): CB 19.308 19.308 18.726 0.582 RESID 125 (A): H 8.158 8.158 8.366 -0.208 RESID 126 (E): N 120.076 120.076 116.443 3.633 RESID 126 (E): HA 4.351 4.351 4.230 0.121 RESID 126 (E): C 176.544 176.544 175.312 1.232 RESID 126 (E): CA 56.883 56.883 55.844 1.039 RESID 126 (E): CB 30.610 30.610 30.499 0.111 RESID 126 (E): H 8.524 8.524 8.092 0.432 RESID 127 (Q): N 121.453 121.453 118.575 2.878 RESID 127 (Q): HA 4.307 4.307 4.447 -0.140 RESID 127 (Q): C 175.691 175.691 174.529 1.162 RESID 127 (Q): CA 55.580 55.580 54.897 0.683 RESID 127 (Q): CB 29.703 29.703 29.809 -0.107 RESID 127 (Q): H 8.356 8.356 8.256 0.100 RESID 128 (Q): N 122.570 122.570 123.045 -0.475 RESID 128 (Q): HA 4.585 4.585 4.715 -0.130 RESID 128 (Q): CA 53.744 53.744 53.616 0.128 RESID 128 (Q): CB 28.864 28.864 30.138 -1.274 RESID 128 (Q): H 8.348 8.348 8.642 -0.294 RESID 129 (P): HA 4.401 4.401 4.532 -0.131 RESID 129 (P): C 175.988 175.988 175.960 0.028 RESID 129 (P): CA 63.449 63.449 63.093 0.356 RESID 129 (P): CB 31.957 31.957 32.742 -0.785 N HA C CA CB H RESID 3 (S): 2.007 0.154 0.059 0.503 0.406 0.193 RESID 4 (V): -3.034 -0.105 1.041 0.031 -0.161 -0.182 RESID 5 (T): -2.462 -0.163 -0.005 0.863 -0.229 0.058 RESID 6 (M): 3.491 ----- ----- 1.910 -0.254 -0.246 RESID 7 (D): ----- -0.383 ----- 1.008 -0.836 ----- RESID 8 (G): 4.031 ----- ----- 1.278 ----- -0.085 RESID 9 (K): -0.014 -0.758 ----- ----- ----- -0.911 RESID 10 (Q): 1.737 -0.216 ----- 0.372 0.343 -0.498 RESID 11 (Y): 1.605 -1.125 ----- 0.743 2.178 0.236 RESID 12 (S): 1.266 0.050 ----- -0.152 -0.660 0.098 RESID 13 (T): -5.057 0.256 ----- -0.863 2.402 0.041 RESID 14 (I): 3.049 ----- ----- ----- ----- 1.070 RESID 15 (E): 3.549 ----- ----- ----- ----- -0.151 RESID 16 (V): 7.185 -0.185 ----- 0.372 2.268 0.731 RESID 17 (N): -1.906 0.787 ----- -0.354 -0.246 -0.102 RESID 18 (G): ----- ----- ----- ----- ----- 0.413 RESID 19 (Q): 1.421 ----- ----- ----- ----- 0.304 RESID 20 (T): -2.605 -0.130 ----- 1.659 -0.018 0.041 RESID 21 (Y): 2.748 -0.578 ----- 0.429 4.314 1.461 RESID 22 (L): -2.126 -0.737 ----- 2.506 -0.937 0.641 RESID 24 (P): ----- -0.175 ----- 0.550 -0.119 ----- RESID 25 (D): -0.863 -0.223 ----- 0.296 -1.167 -0.174 RESID 26 (N): ----- -0.068 ----- -0.872 -0.651 ----- RESID 27 (G): -1.653 ----- ----- 1.127 ----- -0.350 RESID 28 (S): -0.394 -0.688 ----- 2.953 -1.256 -0.510 RESID 29 (K): -0.021 -0.208 ----- 0.840 -0.752 -0.442 RESID 30 (K): -0.481 -0.200 ----- 0.221 -0.117 -0.284 RESID 31 (R): 0.821 -0.180 ----- 0.119 1.670 0.078 RESID 32 (V): 3.638 -0.051 ----- 1.609 1.737 0.506 RESID 33 (A): 1.458 -0.491 ----- 0.979 -0.276 0.375 RESID 34 (R): -2.821 -0.166 ----- 0.804 -0.817 -0.232 RESID 35 (S): -1.231 -0.039 ----- 0.112 0.006 -0.203 RESID 36 (L): -0.442 -0.353 ----- -0.201 -0.742 0.356 RESID 37 (D): -5.459 -0.434 ----- 0.737 -1.644 -0.545 RESID 38 (S): -1.940 -0.176 ----- -0.239 -0.221 -0.473 RESID 39 (K): 1.345 -0.233 ----- -0.335 -1.153 0.083 RESID 40 (V): 1.008 0.104 ----- -1.093 -0.143 -0.236 RESID 41 (P): ----- -0.268 ----- -0.406 -0.413 ----- RESID 42 (Q): 3.291 -0.276 ----- 0.529 -0.327 -0.261 RESID 43 (Q): -1.175 -0.426 ----- -0.054 -1.008 -0.383 RESID 44 (T): -2.915 -0.481 ----- 0.010 0.061 -0.367 RESID 45 (L): 1.712 -0.615 ----- 1.066 -1.244 -0.640 RESID 46 (R): 0.049 -0.992 ----- 1.295 -2.524 -1.115 RESID 47 (R): -0.332 ----- ----- ----- ----- -0.476 RESID 48 (G): ----- ----- ----- 0.934 ----- ----- RESID 49 (D): -1.059 -0.293 ----- 0.311 -0.542 -0.176 RESID 50 (V): -2.728 -0.257 ----- 0.311 -0.152 -0.028 RESID 51 (L): -0.766 -0.883 ----- 1.099 -2.197 -0.384 RESID 52 (M): ----- -0.241 ----- -0.495 -1.421 ----- RESID 53 (Q): -2.379 -0.270 ----- -0.630 0.001 -0.343 RESID 54 (G): -1.528 ----- ----- 0.217 ----- -0.170 RESID 55 (A): -1.855 -0.181 0.725 0.344 -0.639 -0.038 RESID 56 (A): 1.821 -0.704 1.039 0.236 -0.375 0.045 RESID 57 (S): -1.325 -0.053 ----- -1.260 0.015 -0.469 RESID 58 (P): ----- -0.316 1.379 0.283 -0.314 ----- RESID 59 (E): 1.630 -0.285 2.022 0.775 -0.444 0.209 RESID 60 (L): 3.740 -0.261 2.392 0.173 -1.318 -0.099 RESID 61 (T): -2.497 -0.259 1.780 -0.761 -0.331 -0.175 RESID 62 (V): -2.741 -0.064 2.370 0.825 -1.559 -0.013 RESID 63 (S): -0.404 -0.188 1.307 0.733 -0.968 0.286 RESID 64 (G): -0.664 ----- ----- -0.537 ----- -0.268 RESID 65 (T): -1.060 -0.202 ----- -0.542 -0.576 0.132 RESID 66 (L): -0.236 0.145 -0.375 -1.340 -0.733 0.478 RESID 67 (L): -2.588 0.470 1.351 -0.737 1.322 -0.218 RESID 68 (V): -4.897 0.552 -0.222 -0.074 0.077 0.574 RESID 69 (E): -2.994 0.290 -1.429 -1.066 0.607 -0.533 RESID 70 (A): 2.793 -0.049 -0.556 0.684 -0.134 -0.040 RESID 71 (D): -2.081 -0.149 -1.683 0.217 -1.982 -0.330 RESID 72 (D): -0.421 0.671 0.374 1.130 -0.122 0.156 RESID 73 (A): -1.586 -0.076 1.697 0.312 -0.171 -0.119 RESID 74 (S): 3.211 -0.013 0.478 0.863 -0.712 0.219 RESID 75 (A): -0.711 -0.063 0.354 0.231 0.741 1.277 RESID 76 (K): -0.310 -0.165 0.680 0.799 0.578 0.314 RESID 77 (A): 1.509 0.059 1.161 0.454 -0.412 0.052 RESID 78 (L): 1.742 -0.034 -0.213 0.994 0.515 0.616 RESID 79 (A): -0.277 -0.236 0.425 0.531 -1.144 -0.061 RESID 80 (T): 1.790 -0.213 0.768 0.424 0.246 0.400 RESID 81 (R): 1.178 -0.228 -0.483 0.583 0.361 0.276 RESID 82 (H): -1.757 0.204 -0.980 -0.381 1.131 -0.218 RESID 83 (G): 3.529 ----- 0.640 2.363 ----- -0.015 RESID 84 (L): -0.048 0.266 -1.508 -1.213 2.324 1.329 RESID 85 (N): -0.224 0.275 1.059 -0.266 -0.070 0.576 RESID 86 (F): 0.041 -0.023 -1.085 0.767 -0.024 0.231 RESID 87 (K): 1.088 0.250 -0.632 -0.167 -0.125 -0.330 RESID 88 (Q): -3.512 0.231 11.830 -0.396 ----- -0.789 RESID 89 (S): -0.946 0.172 -0.235 -0.436 1.559 0.251 RESID 90 (S): -4.538 -0.067 ----- 0.516 1.193 0.072 RESID 91 (G): 1.067 ----- 0.176 1.874 ----- -0.076 RESID 92 (G): -1.538 ----- ----- -0.448 ----- 1.066 RESID 93 (I): 2.630 -0.201 1.143 -1.084 -2.235 -0.080 RESID 94 (A): 1.588 -0.423 -2.975 -0.222 2.146 0.397 RESID 95 (L): -1.712 0.316 -0.682 0.291 2.693 0.363 RESID 96 (L): 0.215 0.242 -1.992 -1.130 1.280 1.154 RESID 97 (E): 0.913 0.189 -0.214 0.254 2.608 0.562 RESID 98 (A): -1.301 0.452 0.177 -0.926 1.675 0.273 RESID 99 (K): -1.461 ----- ----- ----- ----- 0.450 RESID 100 (P): ----- 0.323 ----- 0.066 1.385 ----- RESID 101 (G): -3.170 ----- 0.359 0.251 ----- 0.391 RESID 102 (T): -2.855 -0.252 ----- -0.030 0.210 0.040 RESID 103 (D): -2.737 0.087 -1.439 -1.863 0.826 -0.086 RESID 104 (L): 7.439 0.027 0.701 -0.965 0.718 0.543 RESID 105 (N): -0.666 0.020 0.776 -0.118 0.812 -0.255 RESID 106 (A): 2.414 -0.075 2.348 0.711 -0.508 0.371 RESID 107 (I): -0.608 0.103 -0.788 -0.530 0.105 0.435 RESID 108 (A): 0.449 -0.131 ----- 0.790 0.087 0.771 RESID 109 (T): 0.964 -0.182 -0.029 1.349 -0.067 0.596 RESID 110 (K): 2.923 -0.174 1.572 1.865 -0.014 -0.255 RESID 111 (L): 1.013 -0.352 0.340 0.321 -0.536 1.058 RESID 112 (K): 1.893 0.237 2.522 0.678 0.367 0.299 RESID 113 (S): 2.573 0.107 -0.594 0.366 -0.047 0.153 RESID 114 (E): 2.346 0.037 -0.478 -0.337 -1.450 -0.294 RESID 115 (G): -0.413 ----- 0.458 0.725 ----- 0.174 RESID 116 (V): 0.615 -0.090 0.378 1.052 1.230 0.199 RESID 117 (N): -0.831 0.016 -0.267 -0.371 -0.846 0.474 RESID 118 (V): 3.166 0.232 0.173 -0.465 -0.575 0.029 RESID 119 (Q): 4.461 -0.045 0.201 0.198 -0.263 0.508 RESID 120 (I): -3.321 0.208 -0.384 1.062 3.559 0.031 RESID 121 (E): 0.885 -0.112 0.521 0.941 -1.887 0.055 RESID 122 (L): 6.345 -0.067 1.143 1.022 -1.896 0.252 RESID 123 (S): 1.469 -0.220 0.946 0.747 0.431 -0.439 RESID 124 (G): 3.662 ----- 0.133 -0.654 ----- 0.506 RESID 125 (A): 0.474 0.261 0.665 -1.167 0.582 -0.208 RESID 126 (E): 3.633 0.121 1.232 1.039 0.111 0.432 RESID 127 (Q): 2.878 -0.140 1.162 0.683 -0.107 0.100 RESID 128 (Q): -0.475 -0.130 ----- 0.128 -1.274 -0.294 RESID 129 (P): ----- -0.131 0.028 0.356 -0.785 ----- DATA CS_STAT_INFO N RMS: 2.467 ppm Count: 117 Average Difference: -0.200 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 133 Average Difference: 0.070 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.806 ppm Count: 69 Average Difference: -0.483 +/- 1.753 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 120 Average Difference: -0.279 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 108 Average Difference: -0.018 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 118 Average Difference: -0.087 +/- 0.455 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 122.516 -0.320 RESID 2 (E): HA 4.235 4.235 5.005 -0.770 RESID 2 (E): C 175.712 175.712 174.266 1.446 RESID 2 (E): CA 56.632 56.632 56.146 0.486 RESID 2 (E): CB 29.971 29.971 31.358 -1.387 RESID 2 (E): H 8.617 8.617 8.911 -0.294 RESID 3 (S): N 116.623 116.623 121.012 -4.389 RESID 3 (S): HA 4.597 4.597 4.773 -0.176 RESID 3 (S): C 174.294 174.294 172.877 1.417 RESID 3 (S): CA 58.386 58.386 57.882 0.504 RESID 3 (S): CB 64.039 64.039 63.980 0.059 RESID 3 (S): H 8.305 8.305 8.345 -0.040 RESID 4 (V): N 121.759 121.759 121.723 0.036 RESID 4 (V): HA 4.309 4.309 4.659 -0.350 RESID 4 (V): C 176.177 176.177 174.688 1.489 RESID 4 (V): CA 61.709 61.709 61.365 0.344 RESID 4 (V): CB 33.355 33.355 33.299 0.056 RESID 4 (V): H 8.303 8.303 8.076 0.227 RESID 5 (T): N 118.335 118.335 118.192 0.143 RESID 5 (T): HA 4.592 4.592 4.697 -0.105 RESID 5 (T): C 173.579 173.579 173.337 0.242 RESID 5 (T): CA 62.022 62.022 61.892 0.130 RESID 5 (T): CB 70.047 70.047 70.069 -0.022 RESID 5 (T): H 8.319 8.319 8.100 0.219 RESID 6 (M): N 123.858 123.858 123.390 0.468 RESID 6 (M): CA 57.260 57.260 55.378 1.882 RESID 6 (M): CB 33.780 33.780 34.105 -0.325 RESID 6 (M): H 8.035 8.035 8.452 -0.417 RESID 7 (D): HA 4.497 4.497 4.885 -0.388 RESID 7 (D): CA 55.150 55.150 54.535 0.615 RESID 7 (D): CB 41.264 41.264 42.219 -0.955 RESID 8 (G): N 114.130 114.130 111.002 3.128 RESID 8 (G): CA 45.613 45.613 44.941 0.672 RESID 8 (G): H 8.386 8.386 8.157 0.229 RESID 9 (K): N 120.803 120.803 121.808 -1.005 RESID 9 (K): HA 4.344 4.344 4.682 -0.338 RESID 9 (K): H 8.021 8.021 8.301 -0.280 RESID 10 (Q): N 120.522 120.522 121.026 -0.504 RESID 10 (Q): HA 4.467 4.467 4.631 -0.164 RESID 10 (Q): CA 55.281 55.281 55.701 -0.420 RESID 10 (Q): CB 30.410 30.410 30.329 0.081 RESID 10 (Q): H 8.246 8.246 8.362 -0.116 RESID 11 (Y): N 121.213 121.213 120.914 0.299 RESID 11 (Y): HA 4.299 4.299 4.822 -0.523 RESID 11 (Y): CA 56.949 56.949 57.403 -0.454 RESID 11 (Y): CB 43.274 43.274 40.928 2.346 RESID 11 (Y): H 8.873 8.873 8.463 0.410 RESID 12 (S): N 117.406 117.406 118.273 -0.867 RESID 12 (S): HA 4.715 4.715 4.866 -0.151 RESID 12 (S): CA 57.374 57.374 58.247 -0.873 RESID 12 (S): CB 63.946 63.946 63.246 0.700 RESID 12 (S): H 9.047 9.047 8.783 0.264 RESID 13 (T): N 112.091 112.091 116.213 -4.122 RESID 13 (T): HA 4.929 4.929 4.611 0.318 RESID 13 (T): CA 60.716 60.716 61.807 -1.091 RESID 13 (T): CB 71.808 71.808 69.798 2.010 RESID 13 (T): H 8.235 8.235 8.298 -0.063 RESID 14 (I): N 120.891 120.891 120.985 -0.094 RESID 14 (I): H 9.108 9.108 8.238 0.870 RESID 15 (E): N 127.598 127.598 127.168 0.430 RESID 15 (E): H 8.300 8.300 8.390 -0.090 RESID 16 (V): N 126.224 126.224 124.337 1.887 RESID 16 (V): HA 4.284 4.284 3.946 0.338 RESID 16 (V): CA 61.835 61.835 63.110 -1.275 RESID 16 (V): CB 34.896 34.896 30.430 4.466 RESID 16 (V): H 9.320 9.320 8.824 0.496 RESID 17 (N): N 123.394 123.394 124.832 -1.438 RESID 17 (N): HA 5.164 5.164 4.380 0.784 RESID 17 (N): CA 53.549 53.549 54.164 -0.615 RESID 17 (N): CB 37.215 37.215 37.825 -0.610 RESID 17 (N): H 9.310 9.310 8.990 0.320 RESID 18 (G): H 9.024 9.024 7.717 1.307 RESID 19 (Q): N 119.994 119.994 120.645 -0.651 RESID 19 (Q): H 7.990 7.990 7.856 0.134 RESID 20 (T): N 117.472 117.472 121.749 -4.277 RESID 20 (T): HA 4.384 4.384 4.227 0.157 RESID 20 (T): CA 63.334 63.334 62.908 0.426 RESID 20 (T): CB 69.401 69.401 69.264 0.137 RESID 20 (T): H 8.401 8.401 8.142 0.259 RESID 21 (Y): N 126.847 126.847 121.808 5.039 RESID 21 (Y): HA 4.162 4.162 4.733 -0.571 RESID 21 (Y): CA 57.487 57.487 57.534 -0.047 RESID 21 (Y): CB 43.330 43.330 40.667 2.663 RESID 21 (Y): H 9.367 9.367 8.210 1.157 RESID 22 (L): N 118.537 118.537 123.484 -4.947 RESID 22 (L): HA 4.192 4.192 4.739 -0.547 RESID 22 (L): CA 56.922 56.922 54.364 2.558 RESID 22 (L): CB 43.212 43.212 43.949 -0.737 RESID 22 (L): H 9.060 9.060 8.539 0.521 RESID 24 (P): HA 4.391 4.391 4.511 -0.120 RESID 24 (P): CA 63.334 63.334 62.834 0.499 RESID 24 (P): CB 32.140 32.140 32.433 -0.293 RESID 25 (D): N 121.554 121.554 120.000 1.554 RESID 25 (D): HA 4.592 4.592 4.737 -0.145 RESID 25 (D): CA 54.308 54.308 53.925 0.383 RESID 25 (D): CB 41.087 41.087 41.672 -0.585 RESID 25 (D): H 8.324 8.324 8.454 -0.130 RESID 26 (N): HA 4.739 4.739 4.810 -0.071 RESID 26 (N): CA 52.656 52.656 53.531 -0.875 RESID 26 (N): CB 39.132 39.132 39.553 -0.421 RESID 27 (G): N 109.206 109.206 109.982 -0.776 RESID 27 (G): CA 45.414 45.414 44.727 0.687 RESID 27 (G): H 8.494 8.494 8.435 0.059 RESID 28 (S): N 116.238 116.238 117.156 -0.918 RESID 28 (S): HA 4.384 4.384 4.734 -0.350 RESID 28 (S): CA 60.226 60.226 58.320 1.906 RESID 28 (S): CB 63.818 63.818 64.061 -0.243 RESID 28 (S): H 8.372 8.372 8.204 0.168 RESID 29 (K): N 121.905 121.905 123.107 -1.202 RESID 29 (K): HA 4.331 4.331 4.700 -0.369 RESID 29 (K): CA 56.353 56.353 55.605 0.748 RESID 29 (K): CB 33.347 33.347 33.844 -0.498 RESID 29 (K): H 8.027 8.027 8.586 -0.559 RESID 30 (K): N 122.663 122.663 121.913 0.750 RESID 30 (K): HA 4.294 4.294 4.470 -0.176 RESID 30 (K): CA 56.214 56.214 55.660 0.554 RESID 30 (K): CB 33.171 33.171 34.493 -1.322 RESID 30 (K): H 8.223 8.223 8.566 -0.343 RESID 31 (R): N 123.469 123.469 123.740 -0.271 RESID 31 (R): HA 4.355 4.355 4.700 -0.345 RESID 31 (R): CA 56.295 56.295 56.100 0.195 RESID 31 (R): CB 31.854 31.854 31.153 0.701 RESID 31 (R): H 8.404 8.404 8.517 -0.113 RESID 32 (V): N 122.456 122.456 118.982 3.474 RESID 32 (V): HA 4.243 4.243 4.541 -0.298 RESID 32 (V): CA 62.316 62.316 62.097 0.219 RESID 32 (V): CB 32.863 32.863 33.027 -0.164 RESID 32 (V): H 8.214 8.214 8.451 -0.237 RESID 33 (A): N 127.685 127.685 130.427 -2.742 RESID 33 (A): HA 4.302 4.302 4.468 -0.166 RESID 33 (A): CA 52.617 52.617 51.864 0.753 RESID 33 (A): CB 19.308 19.308 20.016 -0.708 RESID 33 (A): H 8.374 8.374 8.446 -0.072 RESID 34 (R): N 119.922 119.922 123.446 -3.524 RESID 34 (R): HA 4.323 4.323 4.797 -0.474 RESID 34 (R): CA 56.820 56.820 55.965 0.855 RESID 34 (R): CB 30.160 30.160 31.489 -1.329 RESID 34 (R): H 8.652 8.652 8.861 -0.209 RESID 35 (S): N 116.881 116.881 120.036 -3.155 RESID 35 (S): HA 4.543 4.543 4.590 -0.047 RESID 35 (S): CA 58.440 58.440 58.397 0.043 RESID 35 (S): CB 64.094 64.094 64.272 -0.178 RESID 35 (S): H 8.359 8.359 8.731 -0.372 RESID 36 (L): N 124.595 124.595 127.331 -2.736 RESID 36 (L): HA 4.373 4.373 4.605 -0.232 RESID 36 (L): CA 55.594 55.594 56.314 -0.720 RESID 36 (L): CB 42.278 42.278 42.906 -0.628 RESID 36 (L): H 8.546 8.546 8.391 0.155 RESID 37 (D): N 119.422 119.422 122.406 -2.984 RESID 37 (D): HA 4.592 4.592 4.794 -0.202 RESID 37 (D): CA 54.308 54.308 53.571 0.737 RESID 37 (D): CB 41.182 41.182 41.653 -0.471 RESID 37 (D): H 8.186 8.186 8.349 -0.163 RESID 38 (S): N 116.413 116.413 116.425 -0.012 RESID 38 (S): HA 4.450 4.450 4.858 -0.408 RESID 38 (S): CA 58.499 58.499 57.752 0.747 RESID 38 (S): CB 63.818 63.818 63.954 -0.136 RESID 38 (S): H 8.177 8.177 8.629 -0.452 RESID 39 (K): N 123.095 123.095 124.698 -1.603 RESID 39 (K): HA 4.337 4.337 4.812 -0.475 RESID 39 (K): CA 56.679 56.679 55.721 0.958 RESID 39 (K): CB 32.232 32.232 34.385 -2.153 RESID 39 (K): H 8.379 8.379 8.510 -0.131 RESID 40 (V): N 122.475 122.475 124.731 -2.256 RESID 40 (V): HA 4.388 4.388 4.211 0.177 RESID 40 (V): CA 60.161 60.161 61.103 -0.942 RESID 40 (V): CB 32.615 32.615 32.718 -0.103 RESID 40 (V): H 8.069 8.069 8.439 -0.370 RESID 41 (P): HA 4.421 4.421 4.611 -0.190 RESID 41 (P): CA 62.758 62.758 63.279 -0.521 RESID 41 (P): CB 32.307 32.307 32.306 0.001 RESID 42 (Q): N 121.230 121.230 121.057 0.173 RESID 42 (Q): HA 4.279 4.279 4.368 -0.089 RESID 42 (Q): CA 56.028 56.028 55.982 0.046 RESID 42 (Q): CB 29.719 29.719 29.889 -0.170 RESID 42 (Q): H 8.482 8.482 8.367 0.115 RESID 43 (Q): N 121.831 121.831 125.673 -3.842 RESID 43 (Q): HA 4.389 4.389 4.717 -0.328 RESID 43 (Q): CA 55.924 55.924 56.317 -0.393 RESID 43 (Q): CB 29.529 29.529 30.605 -1.076 RESID 43 (Q): H 8.506 8.506 8.640 -0.134 RESID 44 (T): N 116.251 116.251 114.905 1.346 RESID 44 (T): HA 4.302 4.302 4.621 -0.319 RESID 44 (T): CA 61.922 61.922 62.393 -0.471 RESID 44 (T): CB 69.811 69.811 69.620 0.191 RESID 44 (T): H 8.231 8.231 8.265 -0.034 RESID 45 (L): N 125.046 125.046 124.033 1.013 RESID 45 (L): HA 4.498 4.498 4.839 -0.341 RESID 45 (L): CA 55.107 55.107 54.737 0.370 RESID 45 (L): CB 42.812 42.812 43.752 -0.940 RESID 45 (L): H 8.257 8.257 8.777 -0.520 RESID 46 (R): N 120.522 120.522 123.947 -3.425 RESID 46 (R): HA 4.233 4.233 4.971 -0.738 RESID 46 (R): CA 56.464 56.464 55.248 1.216 RESID 46 (R): CB 29.971 29.971 33.154 -3.183 RESID 46 (R): H 8.007 8.007 8.779 -0.772 RESID 47 (R): N 121.010 121.010 120.698 0.312 RESID 47 (R): H 8.324 8.324 8.674 -0.350 RESID 48 (G): CA 45.340 45.340 44.982 0.358 RESID 49 (D): N 120.513 120.513 120.802 -0.289 RESID 49 (D): HA 4.619 4.619 5.051 -0.432 RESID 49 (D): CA 54.330 54.330 53.328 1.002 RESID 49 (D): CB 41.163 41.163 42.927 -1.764 RESID 49 (D): H 8.225 8.225 8.784 -0.559 RESID 50 (V): N 119.718 119.718 119.329 0.389 RESID 50 (V): HA 4.072 4.072 4.871 -0.799 RESID 50 (V): CA 62.402 62.402 61.163 1.239 RESID 50 (V): CB 32.794 32.794 34.535 -1.741 RESID 50 (V): H 8.024 8.024 8.694 -0.670 RESID 51 (L): N 125.249 125.249 122.485 2.764 RESID 51 (L): HA 4.346 4.346 5.159 -0.813 RESID 51 (L): CA 55.370 55.370 54.021 1.349 RESID 51 (L): CB 42.379 42.379 44.293 -1.914 RESID 51 (L): H 8.305 8.305 9.073 -0.768 RESID 52 (M): HA 4.458 4.458 5.084 -0.626 RESID 52 (M): CA 55.417 55.417 55.050 0.367 RESID 52 (M): CB 32.264 32.264 35.239 -2.975 RESID 53 (Q): N 121.447 121.447 120.435 1.012 RESID 53 (Q): HA 4.307 4.307 5.068 -0.761 RESID 53 (Q): CA 56.214 56.214 55.085 1.129 RESID 53 (Q): CB 29.697 29.697 31.024 -1.327 RESID 53 (Q): H 8.373 8.373 9.874 -1.501 RESID 54 (G): N 110.484 110.484 108.638 1.846 RESID 54 (G): CA 45.250 45.250 44.409 0.841 RESID 54 (G): H 8.456 8.456 8.535 -0.079 RESID 55 (A): N 123.673 123.673 124.404 -0.731 RESID 55 (A): HA 4.307 4.307 4.738 -0.431 RESID 55 (A): C 177.397 177.397 176.581 0.816 RESID 55 (A): CA 52.617 52.617 52.360 0.257 RESID 55 (A): CB 19.308 19.308 19.206 0.102 RESID 55 (A): H 8.113 8.113 8.292 -0.179 RESID 56 (A): N 123.295 123.295 124.889 -1.594 RESID 56 (A): HA 4.303 4.303 4.488 -0.185 RESID 56 (A): C 177.446 177.446 175.711 1.735 RESID 56 (A): CA 52.433 52.433 52.078 0.354 RESID 56 (A): CB 19.308 19.308 20.224 -0.916 RESID 56 (A): H 8.297 8.297 7.798 0.499 RESID 57 (S): N 116.534 116.534 116.446 0.088 RESID 57 (S): HA 4.737 4.737 4.619 0.118 RESID 57 (S): CA 56.332 56.332 57.733 -1.401 RESID 57 (S): CB 63.567 63.567 63.215 0.352 RESID 57 (S): H 8.258 8.258 8.221 0.037 RESID 58 (P): HA 4.402 4.402 4.895 -0.493 RESID 58 (P): C 176.874 176.874 175.793 1.081 RESID 58 (P): CA 63.357 63.357 63.212 0.145 RESID 58 (P): CB 32.035 32.035 32.329 -0.294 RESID 59 (E): N 120.545 120.545 118.983 1.562 RESID 59 (E): HA 4.236 4.236 4.496 -0.260 RESID 59 (E): C 176.383 176.383 174.380 2.003 RESID 59 (E): CA 56.575 56.575 56.181 0.395 RESID 59 (E): CB 30.103 30.103 31.397 -1.294 RESID 59 (E): H 8.556 8.556 8.469 0.087 RESID 60 (L): N 122.946 122.946 121.743 1.203 RESID 60 (L): HA 4.444 4.444 4.846 -0.402 RESID 60 (L): C 177.201 177.201 175.260 1.941 RESID 60 (L): CA 55.120 55.120 54.733 0.387 RESID 60 (L): CB 42.288 42.288 43.606 -1.318 RESID 60 (L): H 8.205 8.205 8.510 -0.305 RESID 61 (T): N 115.168 115.168 113.541 1.627 RESID 61 (T): HA 4.380 4.380 4.603 -0.223 RESID 61 (T): C 174.201 174.201 173.588 0.613 RESID 61 (T): CA 61.792 61.792 60.124 1.668 RESID 61 (T): CB 69.770 69.770 71.232 -1.462 RESID 61 (T): H 8.149 8.149 8.283 -0.134 RESID 62 (V): N 121.650 121.650 117.677 3.973 RESID 62 (V): HA 4.319 4.319 3.762 0.557 RESID 62 (V): C 175.921 175.921 174.344 1.577 RESID 62 (V): CA 61.709 61.709 63.558 -1.849 RESID 62 (V): CB 33.355 33.355 31.651 1.704 RESID 62 (V): H 8.091 8.091 8.397 -0.306 RESID 63 (S): N 120.076 120.076 116.744 3.332 RESID 63 (S): HA 4.542 4.542 4.656 -0.114 RESID 63 (S): C 174.254 174.254 173.266 0.988 RESID 63 (S): CA 58.375 58.375 57.772 0.603 RESID 63 (S): CB 64.196 64.196 65.220 -1.024 RESID 63 (S): H 8.524 8.524 8.348 0.176 RESID 64 (G): N 109.912 109.912 111.045 -1.133 RESID 64 (G): CA 45.384 45.384 45.838 -0.454 RESID 64 (G): H 8.255 8.255 8.619 -0.364 RESID 65 (T): N 114.200 114.200 117.004 -2.804 RESID 65 (T): HA 4.929 4.929 5.275 -0.346 RESID 65 (T): CA 60.826 60.826 61.049 -0.223 RESID 65 (T): CB 71.805 71.805 72.867 -1.062 RESID 65 (T): H 8.468 8.468 8.351 0.117 RESID 66 (L): N 122.673 122.673 123.255 -0.582 RESID 66 (L): HA 4.921 4.921 4.856 0.065 RESID 66 (L): C 174.364 174.364 174.374 -0.010 RESID 66 (L): CA 53.410 53.410 54.086 -0.676 RESID 66 (L): CB 44.450 44.450 45.838 -1.388 RESID 66 (L): H 9.054 9.054 8.876 0.178 RESID 67 (L): N 124.219 124.219 126.614 -2.395 RESID 67 (L): HA 5.208 5.208 4.857 0.351 RESID 67 (L): C 177.107 177.107 175.782 1.325 RESID 67 (L): CA 53.773 53.773 54.078 -0.305 RESID 67 (L): CB 42.206 42.206 41.515 0.691 RESID 67 (L): H 8.927 8.927 9.044 -0.117 RESID 68 (V): N 121.113 121.113 125.480 -4.367 RESID 68 (V): HA 4.856 4.856 4.247 0.609 RESID 68 (V): C 174.079 174.079 174.225 -0.146 RESID 68 (V): CA 59.858 59.858 60.370 -0.512 RESID 68 (V): CB 35.015 35.015 34.887 0.128 RESID 68 (V): H 9.345 9.345 8.804 0.541 RESID 69 (E): N 127.682 127.682 130.858 -3.176 RESID 69 (E): HA 4.899 4.899 4.541 0.358 RESID 69 (E): C 173.485 173.485 174.958 -1.473 RESID 69 (E): CA 55.347 55.347 56.666 -1.319 RESID 69 (E): CB 28.971 28.971 29.086 -0.115 RESID 69 (E): H 8.110 8.110 8.670 -0.560 RESID 70 (A): N 130.042 130.042 127.627 2.415 RESID 70 (A): HA 4.564 4.564 4.538 0.026 RESID 70 (A): C 174.853 174.853 175.743 -0.890 RESID 70 (A): CA 51.704 51.704 51.426 0.278 RESID 70 (A): CB 21.431 21.431 21.177 0.254 RESID 70 (A): H 7.991 7.991 7.699 0.292 RESID 71 (D): N 117.021 117.021 120.170 -3.149 RESID 71 (D): HA 4.580 4.580 4.717 -0.137 RESID 71 (D): C 175.160 175.160 176.988 -1.828 RESID 71 (D): CA 53.043 53.043 54.068 -1.025 RESID 71 (D): CB 40.922 40.922 42.955 -2.033 RESID 71 (D): H 8.025 8.025 8.519 -0.494 RESID 72 (D): N 119.867 119.867 121.246 -1.379 RESID 72 (D): HA 4.123 4.123 3.755 0.368 RESID 72 (D): C 177.598 177.598 177.508 0.090 RESID 72 (D): CA 58.457 58.457 57.952 0.505 RESID 72 (D): CB 39.989 39.989 40.688 -0.699 RESID 72 (D): H 8.644 8.644 8.702 -0.058 RESID 73 (A): N 120.735 120.735 120.572 0.163 RESID 73 (A): HA 3.952 3.952 4.050 -0.098 RESID 73 (A): C 181.711 181.711 179.910 1.801 RESID 73 (A): CA 55.357 55.357 54.969 0.388 RESID 73 (A): CB 17.821 17.821 18.244 -0.423 RESID 73 (A): H 8.212 8.212 8.280 -0.068 RESID 74 (S): N 116.971 116.971 114.558 2.413 RESID 74 (S): HA 4.207 4.207 4.155 0.052 RESID 74 (S): C 176.918 176.918 176.179 0.739 RESID 74 (S): CA 61.632 61.632 60.592 1.040 RESID 74 (S): CB 62.233 62.233 63.164 -0.931 RESID 74 (S): H 8.376 8.376 7.486 0.890 RESID 75 (A): N 124.844 124.844 125.366 -0.522 RESID 75 (A): HA 3.822 3.822 3.715 0.107 RESID 75 (A): C 179.160 179.160 178.940 0.220 RESID 75 (A): CA 55.301 55.301 55.045 0.256 RESID 75 (A): CB 18.512 18.512 17.450 1.062 RESID 75 (A): H 9.121 9.121 7.632 1.489 RESID 76 (K): N 117.821 117.821 117.729 0.092 RESID 76 (K): HA 3.805 3.805 4.008 -0.203 RESID 76 (K): C 179.175 179.175 178.485 0.690 RESID 76 (K): CA 60.138 60.138 59.310 0.827 RESID 76 (K): CB 32.362 32.362 31.850 0.512 RESID 76 (K): H 8.306 8.306 7.740 0.566 RESID 77 (A): N 122.703 122.703 121.200 1.503 RESID 77 (A): HA 4.190 4.190 4.145 0.045 RESID 77 (A): C 180.868 180.868 179.685 1.183 RESID 77 (A): CA 55.152 55.152 54.628 0.524 RESID 77 (A): CB 17.832 17.832 18.233 -0.401 RESID 77 (A): H 7.584 7.584 7.559 0.025 RESID 78 (L): N 120.574 120.574 118.835 1.739 RESID 78 (L): HA 4.036 4.036 4.060 -0.024 RESID 78 (L): C 178.870 178.870 179.060 -0.190 RESID 78 (L): CA 57.888 57.888 57.019 0.869 RESID 78 (L): CB 42.479 42.479 41.971 0.507 RESID 78 (L): H 8.338 8.338 7.818 0.520 RESID 79 (A): N 121.156 121.156 121.202 -0.046 RESID 79 (A): HA 3.895 3.895 4.123 -0.228 RESID 79 (A): C 179.393 179.393 179.029 0.364 RESID 79 (A): CA 55.760 55.760 55.203 0.557 RESID 79 (A): CB 17.256 17.256 18.388 -1.132 RESID 79 (A): H 8.491 8.491 8.416 0.075 RESID 80 (T): N 114.097 114.097 112.246 1.851 RESID 80 (T): HA 4.048 4.048 4.279 -0.231 RESID 80 (T): C 177.034 177.034 176.329 0.705 RESID 80 (T): CA 66.139 66.139 65.383 0.756 RESID 80 (T): CB 69.243 69.243 68.925 0.318 RESID 80 (T): H 8.111 8.111 7.736 0.375 RESID 81 (R): N 121.321 121.321 120.111 1.210 RESID 81 (R): HA 3.943 3.943 4.118 -0.175 RESID 81 (R): C 177.546 177.546 178.154 -0.608 RESID 81 (R): CA 59.040 59.040 58.470 0.570 RESID 81 (R): CB 30.723 30.723 30.302 0.421 RESID 81 (R): H 7.893 7.893 7.575 0.318 RESID 82 (H): N 113.320 113.320 114.449 -1.129 RESID 82 (H): HA 4.709 4.709 4.553 0.156 RESID 82 (H): C 174.918 174.918 176.333 -1.415 RESID 82 (H): CA 56.162 56.162 57.180 -1.018 RESID 82 (H): CB 31.508 31.508 30.410 1.098 RESID 82 (H): H 7.684 7.684 7.909 -0.225 RESID 83 (G): N 109.763 109.763 106.883 2.880 RESID 83 (G): C 174.866 174.866 174.192 0.674 RESID 83 (G): CA 47.277 47.277 44.970 2.307 RESID 83 (G): H 7.707 7.707 7.693 0.014 RESID 84 (L): N 119.225 119.225 118.138 1.087 RESID 84 (L): HA 4.834 4.834 4.557 0.277 RESID 84 (L): C 174.880 174.880 176.206 -1.326 RESID 84 (L): CA 52.869 52.869 54.096 -1.227 RESID 84 (L): CB 45.083 45.083 42.765 2.318 RESID 84 (L): H 8.672 8.672 7.283 1.389 RESID 85 (N): N 117.042 117.042 117.395 -0.353 RESID 85 (N): HA 5.168 5.168 4.916 0.252 RESID 85 (N): C 175.212 175.212 174.192 1.020 RESID 85 (N): CA 51.858 51.858 52.144 -0.286 RESID 85 (N): CB 40.882 40.882 41.205 -0.323 RESID 85 (N): H 8.955 8.955 7.849 1.106 RESID 86 (F): N 126.957 126.957 126.647 0.310 RESID 86 (F): HA 4.441 4.441 4.535 -0.094 RESID 86 (F): C 173.744 173.744 174.984 -1.240 RESID 86 (F): CA 58.606 58.606 57.398 1.208 RESID 86 (F): CB 39.064 39.064 39.004 0.060 RESID 86 (F): H 9.221 9.221 8.920 0.301 RESID 87 (K): N 129.305 129.305 129.492 -0.187 RESID 87 (K): HA 4.351 4.351 4.023 0.328 RESID 87 (K): C 175.203 175.203 176.077 -0.874 RESID 87 (K): CA 56.697 56.697 57.439 -0.742 RESID 87 (K): CB 33.574 33.574 33.243 0.331 RESID 87 (K): H 8.397 8.397 8.690 -0.293 RESID 88 (Q): N 110.785 110.785 113.685 -2.900 RESID 88 (Q): HA 4.391 4.391 4.252 0.139 RESID 88 (Q): C 185.308 185.308 173.194 12.114 RESID 88 (Q): CA 54.753 54.753 54.821 -0.068 RESID 88 (Q): H 6.855 6.855 7.566 -0.711 RESID 89 (S): N 113.927 113.927 114.923 -0.996 RESID 89 (S): HA 5.298 5.298 5.080 0.218 RESID 89 (S): C 173.757 173.757 174.404 -0.647 RESID 89 (S): CA 56.776 56.776 56.772 0.004 RESID 89 (S): CB 67.417 67.417 65.556 1.861 RESID 89 (S): H 8.718 8.718 8.351 0.367 RESID 90 (S): N 114.246 114.246 117.185 -2.939 RESID 90 (S): HA 4.597 4.597 4.647 -0.050 RESID 90 (S): CA 58.356 58.356 58.204 0.152 RESID 90 (S): CB 63.952 63.952 63.172 0.780 RESID 90 (S): H 8.479 8.479 8.645 -0.166 RESID 91 (G): N 116.101 116.101 108.565 7.536 RESID 91 (G): C 174.853 174.853 174.928 -0.075 RESID 91 (G): CA 47.155 47.155 45.369 1.786 RESID 91 (G): H 8.490 8.490 8.224 0.266 RESID 92 (G): N 107.199 107.199 108.118 -0.919 RESID 92 (G): CA 44.666 44.666 45.051 -0.385 RESID 92 (G): H 8.914 8.914 8.268 0.646 RESID 93 (I): N 118.958 118.958 115.466 3.492 RESID 93 (I): HA 4.738 4.738 4.759 -0.021 RESID 93 (I): C 175.050 175.050 173.525 1.525 RESID 93 (I): CA 58.535 58.535 60.017 -1.482 RESID 93 (I): CB 38.109 38.109 40.736 -2.627 RESID 93 (I): H 7.540 7.540 7.542 -0.002 RESID 94 (A): N 131.032 131.032 129.190 1.842 RESID 94 (A): HA 4.728 4.728 5.195 -0.467 RESID 94 (A): C 174.512 174.512 177.311 -2.799 RESID 94 (A): CA 50.438 50.438 50.288 0.150 RESID 94 (A): CB 21.812 21.812 19.861 1.951 RESID 94 (A): H 9.561 9.561 9.149 0.412 RESID 95 (L): N 123.066 123.066 124.415 -1.349 RESID 95 (L): HA 4.963 4.963 5.003 -0.040 RESID 95 (L): C 174.922 174.922 175.880 -0.958 RESID 95 (L): CA 54.515 54.515 54.554 -0.039 RESID 95 (L): CB 43.205 43.205 41.190 2.015 RESID 95 (L): H 8.641 8.641 8.194 0.447 RESID 96 (L): N 124.843 124.843 123.992 0.851 RESID 96 (L): HA 5.171 5.171 5.281 -0.110 RESID 96 (L): C 175.059 175.059 176.914 -1.855 RESID 96 (L): CA 52.639 52.639 52.875 -0.236 RESID 96 (L): CB 44.269 44.269 44.084 0.185 RESID 96 (L): H 9.235 9.235 8.965 0.270 RESID 97 (E): N 121.306 121.306 121.145 0.161 RESID 97 (E): HA 4.859 4.859 4.759 0.100 RESID 97 (E): C 175.343 175.343 175.300 0.043 RESID 97 (E): CA 55.091 55.091 55.182 -0.091 RESID 97 (E): CB 33.415 33.415 30.848 2.567 RESID 97 (E): H 9.113 9.113 8.318 0.795 RESID 98 (A): N 126.658 126.658 128.807 -2.149 RESID 98 (A): HA 4.774 4.774 4.428 0.346 RESID 98 (A): C 176.880 176.880 176.961 -0.081 RESID 98 (A): CA 50.595 50.595 51.465 -0.870 RESID 98 (A): CB 21.383 21.383 20.142 1.241 RESID 98 (A): H 8.731 8.731 8.053 0.678 RESID 99 (K): N 121.674 121.674 122.084 -0.410 RESID 99 (K): H 8.636 8.636 8.521 0.115 RESID 100 (P): HA 4.462 4.462 4.235 0.227 RESID 100 (P): CA 63.488 63.488 63.836 -0.348 RESID 100 (P): CB 32.186 32.186 30.944 1.242 RESID 101 (G): N 110.695 110.695 113.278 -2.583 RESID 101 (G): C 174.676 174.676 173.911 0.765 RESID 101 (G): CA 45.183 45.183 44.947 0.236 RESID 101 (G): H 8.709 8.709 8.350 0.359 RESID 102 (T): N 116.771 116.771 119.177 -2.406 RESID 102 (T): HA 4.134 4.134 4.354 -0.220 RESID 102 (T): CA 62.998 62.998 63.317 -0.319 RESID 102 (T): CB 69.736 69.736 69.421 0.315 RESID 102 (T): H 7.652 7.652 7.558 0.094 RESID 103 (D): N 125.950 125.950 129.148 -3.198 RESID 103 (D): HA 4.704 4.704 4.652 0.052 RESID 103 (D): C 175.907 175.907 177.653 -1.746 RESID 103 (D): CA 52.747 52.747 54.469 -1.722 RESID 103 (D): CB 39.987 39.987 38.858 1.129 RESID 103 (D): H 8.849 8.849 8.913 -0.064 RESID 104 (L): N 127.195 127.195 119.654 7.541 RESID 104 (L): HA 3.871 3.871 3.891 -0.020 RESID 104 (L): C 178.528 178.528 177.930 0.598 RESID 104 (L): CA 57.428 57.428 58.107 -0.679 RESID 104 (L): CB 42.182 42.182 41.406 0.776 RESID 104 (L): H 8.464 8.464 8.012 0.452 RESID 105 (N): N 116.748 116.748 117.046 -0.298 RESID 105 (N): HA 4.337 4.337 4.310 0.027 RESID 105 (N): C 177.999 177.999 176.818 1.181 RESID 105 (N): CA 56.542 56.542 56.623 -0.081 RESID 105 (N): CB 38.225 38.225 38.246 -0.021 RESID 105 (N): H 8.225 8.225 8.463 -0.238 RESID 106 (A): N 123.704 123.704 121.608 2.096 RESID 106 (A): HA 4.086 4.086 4.225 -0.139 RESID 106 (A): C 181.021 181.021 178.928 2.093 RESID 106 (A): CA 54.884 54.884 54.086 0.798 RESID 106 (A): CB 17.983 17.983 18.864 -0.881 RESID 106 (A): H 7.810 7.810 7.493 0.317 RESID 107 (I): N 118.676 118.676 119.174 -0.498 RESID 107 (I): HA 3.654 3.654 3.461 0.193 RESID 107 (I): C 177.324 177.324 178.411 -1.087 RESID 107 (I): CA 63.835 63.835 64.783 -0.948 RESID 107 (I): CB 37.607 37.607 37.390 0.217 RESID 107 (I): H 7.582 7.582 7.378 0.204 RESID 108 (A): N 122.550 122.550 121.770 0.780 RESID 108 (A): HA 3.801 3.801 3.911 -0.110 RESID 108 (A): CA 56.078 56.078 55.393 0.685 RESID 108 (A): CB 17.937 17.937 17.782 0.155 RESID 108 (A): H 8.551 8.551 7.841 0.710 RESID 109 (T): N 113.975 113.975 113.184 0.791 RESID 109 (T): HA 3.806 3.806 4.019 -0.212 RESID 109 (T): C 176.632 176.632 176.511 0.121 RESID 109 (T): CA 67.362 67.362 66.317 1.045 RESID 109 (T): CB 68.554 68.554 68.237 0.317 RESID 109 (T): H 8.197 8.197 7.481 0.716 RESID 110 (K): N 123.603 123.603 120.100 3.503 RESID 110 (K): HA 4.077 4.077 4.250 -0.173 RESID 110 (K): C 179.640 179.640 177.869 1.771 RESID 110 (K): CA 59.365 59.365 57.996 1.369 RESID 110 (K): CB 32.071 32.071 32.303 -0.232 RESID 110 (K): H 7.656 7.656 7.704 -0.048 RESID 111 (L): N 120.492 120.492 119.213 1.279 RESID 111 (L): HA 3.857 3.857 4.237 -0.380 RESID 111 (L): C 179.289 179.289 179.080 0.209 RESID 111 (L): CA 58.115 58.115 57.472 0.643 RESID 111 (L): CB 41.115 41.115 41.990 -0.875 RESID 111 (L): H 8.441 8.441 7.503 0.938 RESID 112 (K): N 120.305 120.305 118.385 1.920 RESID 112 (K): HA 4.441 4.441 4.254 0.187 RESID 112 (K): C 181.574 181.574 178.678 2.896 RESID 112 (K): CA 59.611 59.611 58.913 0.698 RESID 112 (K): CB 32.293 32.293 32.072 0.221 RESID 112 (K): H 8.452 8.452 8.381 0.071 RESID 113 (S): N 116.992 116.992 114.468 2.524 RESID 113 (S): HA 4.389 4.389 4.254 0.135 RESID 113 (S): C 175.200 175.200 176.136 -0.936 RESID 113 (S): CA 61.260 61.260 60.715 0.544 RESID 113 (S): CB 62.863 62.863 63.126 -0.263 RESID 113 (S): H 7.995 7.995 7.792 0.203 RESID 114 (E): N 120.677 120.677 119.639 1.038 RESID 114 (E): HA 4.431 4.431 4.347 0.084 RESID 114 (E): C 176.506 176.506 177.038 -0.532 RESID 114 (E): CA 56.312 56.312 56.335 -0.023 RESID 114 (E): CB 29.397 29.397 30.491 -1.095 RESID 114 (E): H 7.577 7.577 7.753 -0.176 RESID 115 (G): N 107.383 107.383 107.595 -0.212 RESID 115 (G): C 174.019 174.019 173.613 0.406 RESID 115 (G): CA 45.498 45.498 44.759 0.739 RESID 115 (G): H 7.947 7.947 7.644 0.303 RESID 116 (V): N 121.389 121.389 120.765 0.624 RESID 116 (V): HA 4.132 4.132 4.169 -0.037 RESID 116 (V): C 175.092 175.092 174.908 0.184 RESID 116 (V): CA 61.077 61.077 60.980 0.097 RESID 116 (V): CB 33.043 33.043 32.431 0.612 RESID 116 (V): H 7.704 7.704 7.550 0.154 RESID 117 (N): N 125.670 125.670 127.239 -1.569 RESID 117 (N): HA 4.794 4.794 4.808 -0.014 RESID 117 (N): C 173.847 173.847 174.037 -0.190 RESID 117 (N): CA 53.204 53.204 53.662 -0.458 RESID 117 (N): CB 38.001 38.001 38.848 -0.847 RESID 117 (N): H 9.161 9.161 8.577 0.584 RESID 118 (V): N 121.648 121.648 119.984 1.664 RESID 118 (V): HA 5.273 5.273 5.059 0.214 RESID 118 (V): C 173.553 173.553 173.910 -0.357 RESID 118 (V): CA 58.505 58.505 58.667 -0.162 RESID 118 (V): CB 35.089 35.089 35.087 0.002 RESID 118 (V): H 7.811 7.811 7.760 0.051 RESID 119 (Q): N 124.298 124.298 119.927 4.371 RESID 119 (Q): HA 4.653 4.653 4.690 -0.037 RESID 119 (Q): C 174.263 174.263 174.466 -0.203 RESID 119 (Q): CA 54.243 54.243 54.339 -0.096 RESID 119 (Q): CB 32.526 32.526 32.293 0.233 RESID 119 (Q): H 8.746 8.746 8.108 0.638 RESID 120 (I): N 122.997 122.997 127.276 -4.279 RESID 120 (I): HA 4.448 4.448 4.228 0.220 RESID 120 (I): C 175.616 175.616 175.903 -0.287 RESID 120 (I): CA 60.957 60.957 60.242 0.715 RESID 120 (I): CB 39.930 39.930 36.094 3.836 RESID 120 (I): H 8.670 8.670 8.669 0.001 RESID 121 (E): N 128.460 128.460 128.140 0.320 RESID 121 (E): HA 4.495 4.495 4.608 -0.113 RESID 121 (E): C 175.490 175.490 174.586 0.904 RESID 121 (E): CA 55.649 55.649 54.247 1.402 RESID 121 (E): CB 31.190 31.190 32.926 -1.736 RESID 121 (E): H 8.641 8.641 8.122 0.519 RESID 122 (L): N 126.756 126.756 120.674 6.082 RESID 122 (L): HA 4.579 4.579 4.659 -0.080 RESID 122 (L): C 177.291 177.291 175.891 1.400 RESID 122 (L): CA 54.512 54.512 53.893 0.619 RESID 122 (L): CB 42.422 42.422 44.442 -2.020 RESID 122 (L): H 8.642 8.642 8.506 0.136 RESID 123 (S): N 117.273 117.273 116.443 0.830 RESID 123 (S): HA 4.430 4.430 4.658 -0.228 RESID 123 (S): C 175.066 175.066 174.523 0.543 RESID 123 (S): CA 58.499 58.499 57.907 0.592 RESID 123 (S): CB 63.946 63.946 63.422 0.524 RESID 123 (S): H 8.496 8.496 8.745 -0.249 RESID 124 (G): N 111.280 111.280 109.174 2.106 RESID 124 (G): C 174.099 174.099 174.003 0.096 RESID 124 (G): CA 45.379 45.379 45.495 -0.116 RESID 124 (G): H 8.566 8.566 7.996 0.570 RESID 125 (A): N 123.586 123.586 125.294 -1.708 RESID 125 (A): HA 4.307 4.307 4.512 -0.205 RESID 125 (A): C 177.915 177.915 176.448 1.467 RESID 125 (A): CA 52.617 52.617 52.252 0.365 RESID 125 (A): CB 19.308 19.308 17.832 1.476 RESID 125 (A): H 8.158 8.158 8.076 0.082 RESID 126 (E): N 120.076 120.076 120.886 -0.810 RESID 126 (E): HA 4.351 4.351 4.651 -0.300 RESID 126 (E): C 176.544 176.544 175.652 0.892 RESID 126 (E): CA 56.883 56.883 55.888 0.995 RESID 126 (E): CB 30.610 30.610 31.262 -0.652 RESID 126 (E): H 8.524 8.524 8.051 0.473 RESID 127 (Q): N 121.453 121.453 121.869 -0.416 RESID 127 (Q): HA 4.307 4.307 4.463 -0.156 RESID 127 (Q): C 175.691 175.691 176.049 -0.358 RESID 127 (Q): CA 55.580 55.580 55.988 -0.408 RESID 127 (Q): CB 29.703 29.703 29.651 0.052 RESID 127 (Q): H 8.356 8.356 8.369 -0.013 RESID 128 (Q): N 122.570 122.570 122.463 0.107 RESID 128 (Q): HA 4.585 4.585 4.668 -0.083 RESID 128 (Q): CA 53.744 53.744 53.951 -0.207 RESID 128 (Q): CB 28.864 28.864 29.882 -1.018 RESID 128 (Q): H 8.348 8.348 8.289 0.059 RESID 129 (P): HA 4.401 4.401 4.525 -0.124 RESID 129 (P): C 175.988 175.988 175.943 0.045 RESID 129 (P): CA 63.449 63.449 62.864 0.585 RESID 129 (P): CB 31.957 31.957 32.381 -0.424 N HA C CA CB H RESID 3 (S): -4.389 -0.176 1.417 0.504 0.059 -0.040 RESID 4 (V): 0.036 -0.350 1.489 0.344 0.056 0.227 RESID 5 (T): 0.143 -0.105 0.242 0.130 -0.022 0.219 RESID 6 (M): 0.468 ----- ----- 1.882 -0.325 -0.417 RESID 7 (D): ----- -0.388 ----- 0.615 -0.955 ----- RESID 8 (G): 3.128 ----- ----- 0.672 ----- 0.229 RESID 9 (K): -1.005 -0.338 ----- ----- ----- -0.280 RESID 10 (Q): -0.504 -0.164 ----- -0.420 0.081 -0.116 RESID 11 (Y): 0.299 -0.523 ----- -0.454 2.346 0.410 RESID 12 (S): -0.867 -0.151 ----- -0.873 0.700 0.264 RESID 13 (T): -4.122 0.318 ----- -1.091 2.010 -0.063 RESID 14 (I): -0.094 ----- ----- ----- ----- 0.870 RESID 15 (E): 0.430 ----- ----- ----- ----- -0.090 RESID 16 (V): 1.887 0.338 ----- -1.275 4.466 0.496 RESID 17 (N): -1.438 0.784 ----- -0.615 -0.610 0.320 RESID 18 (G): ----- ----- ----- ----- ----- 1.307 RESID 19 (Q): -0.651 ----- ----- ----- ----- 0.134 RESID 20 (T): -4.277 0.157 ----- 0.426 0.137 0.259 RESID 21 (Y): 5.039 -0.571 ----- -0.047 2.663 1.157 RESID 22 (L): -4.947 -0.547 ----- 2.558 -0.737 0.521 RESID 24 (P): ----- -0.120 ----- 0.499 -0.293 ----- RESID 25 (D): 1.554 -0.145 ----- 0.383 -0.585 -0.130 RESID 26 (N): ----- -0.071 ----- -0.875 -0.421 ----- RESID 27 (G): -0.776 ----- ----- 0.687 ----- 0.059 RESID 28 (S): -0.918 -0.350 ----- 1.906 -0.243 0.168 RESID 29 (K): -1.202 -0.369 ----- 0.748 -0.498 -0.559 RESID 30 (K): 0.750 -0.176 ----- 0.554 -1.322 -0.343 RESID 31 (R): -0.271 -0.345 ----- 0.195 0.701 -0.113 RESID 32 (V): 3.474 -0.298 ----- 0.219 -0.164 -0.237 RESID 33 (A): -2.742 -0.166 ----- 0.753 -0.708 -0.072 RESID 34 (R): -3.524 -0.474 ----- 0.855 -1.329 -0.209 RESID 35 (S): -3.155 -0.047 ----- 0.043 -0.178 -0.372 RESID 36 (L): -2.736 -0.232 ----- -0.720 -0.628 0.155 RESID 37 (D): -2.984 -0.202 ----- 0.737 -0.471 -0.163 RESID 38 (S): -0.012 -0.408 ----- 0.747 -0.136 -0.452 RESID 39 (K): -1.603 -0.475 ----- 0.958 -2.153 -0.131 RESID 40 (V): -2.256 0.177 ----- -0.942 -0.103 -0.370 RESID 41 (P): ----- -0.190 ----- -0.521 0.001 ----- RESID 42 (Q): 0.173 -0.089 ----- 0.046 -0.170 0.115 RESID 43 (Q): -3.842 -0.328 ----- -0.393 -1.076 -0.134 RESID 44 (T): 1.346 -0.319 ----- -0.471 0.191 -0.034 RESID 45 (L): 1.013 -0.341 ----- 0.370 -0.940 -0.520 RESID 46 (R): -3.425 -0.738 ----- 1.216 -3.183 -0.772 RESID 47 (R): 0.312 ----- ----- ----- ----- -0.350 RESID 48 (G): ----- ----- ----- 0.358 ----- ----- RESID 49 (D): -0.289 -0.432 ----- 1.002 -1.764 -0.559 RESID 50 (V): 0.389 -0.799 ----- 1.239 -1.741 -0.670 RESID 51 (L): 2.764 -0.813 ----- 1.349 -1.914 -0.768 RESID 52 (M): ----- -0.626 ----- 0.367 -2.975 ----- RESID 53 (Q): 1.012 -0.761 ----- 1.129 -1.327 -1.501 RESID 54 (G): 1.846 ----- ----- 0.841 ----- -0.079 RESID 55 (A): -0.731 -0.431 0.816 0.257 0.102 -0.179 RESID 56 (A): -1.594 -0.185 1.735 0.354 -0.916 0.499 RESID 57 (S): 0.088 0.118 ----- -1.401 0.352 0.037 RESID 58 (P): ----- -0.493 1.081 0.145 -0.294 ----- RESID 59 (E): 1.562 -0.260 2.003 0.395 -1.294 0.087 RESID 60 (L): 1.203 -0.402 1.941 0.387 -1.318 -0.305 RESID 61 (T): 1.627 -0.223 0.613 1.668 -1.462 -0.134 RESID 62 (V): 3.973 0.557 1.577 -1.849 1.704 -0.306 RESID 63 (S): 3.332 -0.114 0.988 0.603 -1.024 0.176 RESID 64 (G): -1.133 ----- ----- -0.454 ----- -0.364 RESID 65 (T): -2.804 -0.346 ----- -0.223 -1.062 0.117 RESID 66 (L): -0.582 0.065 -0.010 -0.676 -1.388 0.178 RESID 67 (L): -2.395 0.351 1.325 -0.305 0.691 -0.117 RESID 68 (V): -4.367 0.609 -0.146 -0.512 0.128 0.541 RESID 69 (E): -3.176 0.358 -1.473 -1.319 -0.115 -0.560 RESID 70 (A): 2.415 0.026 -0.890 0.278 0.254 0.292 RESID 71 (D): -3.149 -0.137 -1.828 -1.025 -2.033 -0.494 RESID 72 (D): -1.379 0.368 0.090 0.505 -0.699 -0.058 RESID 73 (A): 0.163 -0.098 1.801 0.388 -0.423 -0.068 RESID 74 (S): 2.413 0.052 0.739 1.040 -0.931 0.890 RESID 75 (A): -0.522 0.107 0.220 0.256 1.062 1.489 RESID 76 (K): 0.092 -0.203 0.690 0.827 0.512 0.566 RESID 77 (A): 1.503 0.045 1.183 0.524 -0.401 0.025 RESID 78 (L): 1.739 -0.024 -0.190 0.869 0.507 0.520 RESID 79 (A): -0.046 -0.228 0.364 0.557 -1.132 0.075 RESID 80 (T): 1.851 -0.231 0.705 0.756 0.318 0.375 RESID 81 (R): 1.210 -0.175 -0.608 0.570 0.421 0.318 RESID 82 (H): -1.129 0.156 -1.415 -1.018 1.098 -0.225 RESID 83 (G): 2.880 ----- 0.674 2.307 ----- 0.014 RESID 84 (L): 1.087 0.277 -1.326 -1.227 2.318 1.389 RESID 85 (N): -0.353 0.252 1.020 -0.286 -0.323 1.106 RESID 86 (F): 0.310 -0.094 -1.240 1.208 0.060 0.301 RESID 87 (K): -0.187 0.328 -0.874 -0.742 0.331 -0.293 RESID 88 (Q): -2.900 0.139 12.114 -0.068 ----- -0.711 RESID 89 (S): -0.996 0.218 -0.647 0.004 1.861 0.367 RESID 90 (S): -2.939 -0.050 ----- 0.152 0.780 -0.166 RESID 91 (G): 7.536 ----- -0.075 1.786 ----- 0.266 RESID 92 (G): -0.919 ----- ----- -0.385 ----- 0.646 RESID 93 (I): 3.492 -0.021 1.525 -1.482 -2.627 -0.002 RESID 94 (A): 1.842 -0.467 -2.799 0.150 1.951 0.412 RESID 95 (L): -1.349 -0.040 -0.958 -0.039 2.015 0.447 RESID 96 (L): 0.851 -0.110 -1.855 -0.236 0.185 0.270 RESID 97 (E): 0.161 0.100 0.043 -0.091 2.567 0.795 RESID 98 (A): -2.149 0.346 -0.081 -0.870 1.241 0.678 RESID 99 (K): -0.410 ----- ----- ----- ----- 0.115 RESID 100 (P): ----- 0.227 ----- -0.348 1.242 ----- RESID 101 (G): -2.583 ----- 0.765 0.236 ----- 0.359 RESID 102 (T): -2.406 -0.220 ----- -0.319 0.315 0.094 RESID 103 (D): -3.198 0.052 -1.746 -1.722 1.129 -0.064 RESID 104 (L): 7.541 -0.020 0.598 -0.679 0.776 0.452 RESID 105 (N): -0.298 0.027 1.181 -0.081 -0.021 -0.238 RESID 106 (A): 2.096 -0.139 2.093 0.798 -0.881 0.317 RESID 107 (I): -0.498 0.193 -1.087 -0.948 0.217 0.204 RESID 108 (A): 0.780 -0.110 ----- 0.685 0.155 0.710 RESID 109 (T): 0.791 -0.212 0.121 1.045 0.317 0.716 RESID 110 (K): 3.503 -0.173 1.771 1.369 -0.232 -0.048 RESID 111 (L): 1.279 -0.380 0.209 0.643 -0.875 0.938 RESID 112 (K): 1.920 0.187 2.896 0.698 0.221 0.071 RESID 113 (S): 2.524 0.135 -0.936 0.544 -0.263 0.203 RESID 114 (E): 1.038 0.084 -0.532 -0.023 -1.095 -0.176 RESID 115 (G): -0.212 ----- 0.406 0.739 ----- 0.303 RESID 116 (V): 0.624 -0.037 0.184 0.097 0.612 0.154 RESID 117 (N): -1.569 -0.014 -0.190 -0.458 -0.847 0.584 RESID 118 (V): 1.664 0.214 -0.357 -0.162 0.002 0.051 RESID 119 (Q): 4.371 -0.037 -0.203 -0.096 0.233 0.638 RESID 120 (I): -4.279 0.220 -0.287 0.715 3.836 0.001 RESID 121 (E): 0.320 -0.113 0.904 1.402 -1.736 0.519 RESID 122 (L): 6.082 -0.080 1.400 0.619 -2.020 0.136 RESID 123 (S): 0.830 -0.228 0.543 0.592 0.524 -0.249 RESID 124 (G): 2.106 ----- 0.096 -0.116 ----- 0.570 RESID 125 (A): -1.708 -0.205 1.467 0.365 1.476 0.082 RESID 126 (E): -0.810 -0.300 0.892 0.995 -0.652 0.473 RESID 127 (Q): -0.416 -0.156 -0.358 -0.408 0.052 -0.013 RESID 128 (Q): 0.107 -0.083 ----- -0.207 -1.018 0.059 RESID 129 (P): ----- -0.124 0.045 0.585 -0.424 ----- DATA CS_STAT_INFO N RMS: 2.376 ppm Count: 117 Average Difference: 0.005 +/- 2.387 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 133 Average Difference: 0.077 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.854 ppm Count: 69 Average Difference: -0.454 +/- 1.811 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 120 Average Difference: -0.204 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 108 Average Difference: 0.101 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 118 Average Difference: -0.110 +/- 0.467 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 122.581 -0.385 RESID 2 (E): HA 4.235 4.235 4.596 -0.361 RESID 2 (E): C 175.712 175.712 175.813 -0.101 RESID 2 (E): CA 56.632 56.632 55.975 0.657 RESID 2 (E): CB 29.971 29.971 30.683 -0.712 RESID 2 (E): H 8.617 8.617 8.331 0.286 RESID 3 (S): N 116.623 116.623 118.188 -1.565 RESID 3 (S): HA 4.597 4.597 4.657 -0.060 RESID 3 (S): C 174.294 174.294 173.489 0.805 RESID 3 (S): CA 58.386 58.386 57.576 0.810 RESID 3 (S): CB 64.039 64.039 62.591 1.448 RESID 3 (S): H 8.305 8.305 8.633 -0.328 RESID 4 (V): N 121.759 121.759 126.618 -4.859 RESID 4 (V): HA 4.309 4.309 4.243 0.066 RESID 4 (V): C 176.177 176.177 175.199 0.978 RESID 4 (V): CA 61.709 61.709 61.952 -0.242 RESID 4 (V): CB 33.355 33.355 31.407 1.948 RESID 4 (V): H 8.303 8.303 7.885 0.418 RESID 5 (T): N 118.335 118.335 119.128 -0.793 RESID 5 (T): HA 4.592 4.592 4.587 0.005 RESID 5 (T): C 173.579 173.579 174.095 -0.516 RESID 5 (T): CA 62.022 62.022 61.776 0.246 RESID 5 (T): CB 70.047 70.047 69.174 0.873 RESID 5 (T): H 8.319 8.319 8.393 -0.074 RESID 6 (M): N 123.858 123.858 124.594 -0.736 RESID 6 (M): CA 57.260 57.260 55.776 1.484 RESID 6 (M): CB 33.780 33.780 34.117 -0.337 RESID 6 (M): H 8.035 8.035 7.972 0.063 RESID 7 (D): HA 4.497 4.497 4.937 -0.440 RESID 7 (D): CA 55.150 55.150 54.154 0.996 RESID 7 (D): CB 41.264 41.264 41.611 -0.347 RESID 8 (G): N 114.130 114.130 110.906 3.224 RESID 8 (G): CA 45.613 45.613 45.688 -0.075 RESID 8 (G): H 8.386 8.386 8.110 0.276 RESID 9 (K): N 120.803 120.803 120.364 0.439 RESID 9 (K): HA 4.344 4.344 4.141 0.203 RESID 9 (K): H 8.021 8.021 8.250 -0.229 RESID 10 (Q): N 120.522 120.522 118.550 1.972 RESID 10 (Q): HA 4.467 4.467 4.095 0.372 RESID 10 (Q): CA 55.281 55.281 56.139 -0.858 RESID 10 (Q): CB 30.410 30.410 29.526 0.884 RESID 10 (Q): H 8.246 8.246 7.740 0.506 RESID 11 (Y): N 121.213 121.213 118.912 2.301 RESID 11 (Y): HA 4.299 4.299 4.747 -0.448 RESID 11 (Y): CA 56.949 56.949 56.556 0.393 RESID 11 (Y): CB 43.274 43.274 39.337 3.937 RESID 11 (Y): H 8.873 8.873 7.628 1.245 RESID 12 (S): N 117.406 117.406 117.756 -0.350 RESID 12 (S): HA 4.715 4.715 4.775 -0.060 RESID 12 (S): CA 57.374 57.374 58.806 -1.432 RESID 12 (S): CB 63.946 63.946 63.642 0.304 RESID 12 (S): H 9.047 9.047 8.754 0.293 RESID 13 (T): N 112.091 112.091 120.746 -8.655 RESID 13 (T): HA 4.929 4.929 4.550 0.379 RESID 13 (T): CA 60.716 60.716 62.458 -1.742 RESID 13 (T): CB 71.808 71.808 69.498 2.310 RESID 13 (T): H 8.235 8.235 8.215 0.020 RESID 14 (I): N 120.891 120.891 122.684 -1.793 RESID 14 (I): H 9.108 9.108 8.218 0.890 RESID 15 (E): N 127.598 127.598 124.271 3.327 RESID 15 (E): H 8.300 8.300 8.392 -0.092 RESID 16 (V): N 126.224 126.224 122.334 3.890 RESID 16 (V): HA 4.284 4.284 4.243 0.041 RESID 16 (V): CA 61.835 61.835 62.038 -0.203 RESID 16 (V): CB 34.896 34.896 32.685 2.211 RESID 16 (V): H 9.320 9.320 8.564 0.756 RESID 17 (N): N 123.394 123.394 126.791 -3.397 RESID 17 (N): HA 5.164 5.164 4.435 0.729 RESID 17 (N): CA 53.549 53.549 53.647 -0.098 RESID 17 (N): CB 37.215 37.215 37.857 -0.642 RESID 17 (N): H 9.310 9.310 9.340 -0.030 RESID 18 (G): H 9.024 9.024 8.413 0.611 RESID 19 (Q): N 119.994 119.994 119.222 0.772 RESID 19 (Q): H 7.990 7.990 7.757 0.233 RESID 20 (T): N 117.472 117.472 115.316 2.156 RESID 20 (T): HA 4.384 4.384 4.303 0.081 RESID 20 (T): CA 63.334 63.334 63.043 0.291 RESID 20 (T): CB 69.401 69.401 69.408 -0.007 RESID 20 (T): H 8.401 8.401 8.439 -0.038 RESID 21 (Y): N 126.847 126.847 123.735 3.112 RESID 21 (Y): HA 4.162 4.162 4.594 -0.432 RESID 21 (Y): CA 57.487 57.487 57.524 -0.037 RESID 21 (Y): CB 43.330 43.330 40.376 2.954 RESID 21 (Y): H 9.367 9.367 8.350 1.017 RESID 22 (L): N 118.537 118.537 125.716 -7.179 RESID 22 (L): HA 4.192 4.192 4.589 -0.397 RESID 22 (L): CA 56.922 56.922 54.240 2.682 RESID 22 (L): CB 43.212 43.212 42.991 0.221 RESID 22 (L): H 9.060 9.060 7.856 1.204 RESID 24 (P): HA 4.391 4.391 4.447 -0.056 RESID 24 (P): CA 63.334 63.334 62.872 0.462 RESID 24 (P): CB 32.140 32.140 32.345 -0.205 RESID 25 (D): N 121.554 121.554 122.165 -0.611 RESID 25 (D): HA 4.592 4.592 4.691 -0.099 RESID 25 (D): CA 54.308 54.308 53.892 0.416 RESID 25 (D): CB 41.087 41.087 41.005 0.082 RESID 25 (D): H 8.324 8.324 8.427 -0.103 RESID 26 (N): HA 4.739 4.739 4.737 0.002 RESID 26 (N): CA 52.656 52.656 53.656 -1.000 RESID 26 (N): CB 39.132 39.132 40.016 -0.884 RESID 27 (G): N 109.206 109.206 111.399 -2.193 RESID 27 (G): CA 45.414 45.414 44.859 0.555 RESID 27 (G): H 8.494 8.494 8.531 -0.037 RESID 28 (S): N 116.238 116.238 115.948 0.290 RESID 28 (S): HA 4.384 4.384 4.605 -0.221 RESID 28 (S): CA 60.226 60.226 58.300 1.927 RESID 28 (S): CB 63.818 63.818 64.593 -0.775 RESID 28 (S): H 8.372 8.372 8.331 0.041 RESID 29 (K): N 121.905 121.905 122.910 -1.005 RESID 29 (K): HA 4.331 4.331 4.708 -0.377 RESID 29 (K): CA 56.353 56.353 55.780 0.573 RESID 29 (K): CB 33.347 33.347 35.936 -2.589 RESID 29 (K): H 8.027 8.027 8.431 -0.404 RESID 30 (K): N 122.663 122.663 123.219 -0.556 RESID 30 (K): HA 4.294 4.294 4.423 -0.129 RESID 30 (K): CA 56.214 56.214 56.262 -0.048 RESID 30 (K): CB 33.171 33.171 33.545 -0.374 RESID 30 (K): H 8.223 8.223 8.559 -0.336 RESID 31 (R): N 123.469 123.469 124.683 -1.214 RESID 31 (R): HA 4.355 4.355 4.748 -0.393 RESID 31 (R): CA 56.295 56.295 55.611 0.684 RESID 31 (R): CB 31.854 31.854 31.117 0.737 RESID 31 (R): H 8.404 8.404 8.379 0.025 RESID 32 (V): N 122.456 122.456 119.134 3.322 RESID 32 (V): HA 4.243 4.243 4.511 -0.268 RESID 32 (V): CA 62.316 62.316 62.054 0.262 RESID 32 (V): CB 32.863 32.863 33.093 -0.230 RESID 32 (V): H 8.214 8.214 8.362 -0.148 RESID 33 (A): N 127.685 127.685 130.341 -2.656 RESID 33 (A): HA 4.302 4.302 4.451 -0.149 RESID 33 (A): CA 52.617 52.617 51.922 0.695 RESID 33 (A): CB 19.308 19.308 19.978 -0.670 RESID 33 (A): H 8.374 8.374 8.299 0.075 RESID 34 (R): N 119.922 119.922 123.328 -3.406 RESID 34 (R): HA 4.323 4.323 4.838 -0.515 RESID 34 (R): CA 56.820 56.820 55.915 0.905 RESID 34 (R): CB 30.160 30.160 31.674 -1.514 RESID 34 (R): H 8.652 8.652 8.867 -0.215 RESID 35 (S): N 116.881 116.881 120.635 -3.754 RESID 35 (S): HA 4.543 4.543 4.591 -0.048 RESID 35 (S): CA 58.440 58.440 58.245 0.195 RESID 35 (S): CB 64.094 64.094 64.053 0.041 RESID 35 (S): H 8.359 8.359 8.633 -0.274 RESID 36 (L): N 124.595 124.595 126.718 -2.123 RESID 36 (L): HA 4.373 4.373 4.695 -0.322 RESID 36 (L): CA 55.594 55.594 55.727 -0.133 RESID 36 (L): CB 42.278 42.278 42.922 -0.644 RESID 36 (L): H 8.546 8.546 8.354 0.192 RESID 37 (D): N 119.422 119.422 124.272 -4.850 RESID 37 (D): HA 4.592 4.592 4.836 -0.244 RESID 37 (D): CA 54.308 54.308 54.275 0.033 RESID 37 (D): CB 41.182 41.182 42.542 -1.360 RESID 37 (D): H 8.186 8.186 8.388 -0.202 RESID 38 (S): N 116.413 116.413 117.227 -0.814 RESID 38 (S): HA 4.450 4.450 4.752 -0.302 RESID 38 (S): CA 58.499 58.499 57.571 0.928 RESID 38 (S): CB 63.818 63.818 65.014 -1.196 RESID 38 (S): H 8.177 8.177 8.432 -0.255 RESID 39 (K): N 123.095 123.095 124.255 -1.160 RESID 39 (K): HA 4.337 4.337 4.814 -0.477 RESID 39 (K): CA 56.679 56.679 55.723 0.956 RESID 39 (K): CB 32.232 32.232 34.855 -2.623 RESID 39 (K): H 8.379 8.379 8.552 -0.173 RESID 40 (V): N 122.475 122.475 123.469 -0.994 RESID 40 (V): HA 4.388 4.388 4.306 0.082 RESID 40 (V): CA 60.161 60.161 61.103 -0.942 RESID 40 (V): CB 32.615 32.615 33.605 -0.990 RESID 40 (V): H 8.069 8.069 8.510 -0.441 RESID 41 (P): HA 4.421 4.421 4.550 -0.129 RESID 41 (P): CA 62.758 62.758 63.069 -0.311 RESID 41 (P): CB 32.307 32.307 31.516 0.791 RESID 42 (Q): N 121.230 121.230 120.205 1.025 RESID 42 (Q): HA 4.279 4.279 4.471 -0.192 RESID 42 (Q): CA 56.028 56.028 55.838 0.190 RESID 42 (Q): CB 29.719 29.719 29.224 0.495 RESID 42 (Q): H 8.482 8.482 8.431 0.051 RESID 43 (Q): N 121.831 121.831 123.126 -1.295 RESID 43 (Q): HA 4.389 4.389 4.604 -0.215 RESID 43 (Q): CA 55.924 55.924 55.700 0.224 RESID 43 (Q): CB 29.529 29.529 30.109 -0.580 RESID 43 (Q): H 8.506 8.506 8.934 -0.428 RESID 44 (T): N 116.251 116.251 118.264 -2.013 RESID 44 (T): HA 4.302 4.302 4.770 -0.468 RESID 44 (T): CA 61.922 61.922 61.735 0.187 RESID 44 (T): CB 69.811 69.811 69.443 0.368 RESID 44 (T): H 8.231 8.231 8.615 -0.384 RESID 45 (L): N 125.046 125.046 121.007 4.039 RESID 45 (L): HA 4.498 4.498 5.222 -0.724 RESID 45 (L): CA 55.107 55.107 54.067 1.040 RESID 45 (L): CB 42.812 42.812 44.540 -1.728 RESID 45 (L): H 8.257 8.257 8.609 -0.352 RESID 46 (R): N 120.522 120.522 122.002 -1.480 RESID 46 (R): HA 4.233 4.233 5.087 -0.854 RESID 46 (R): CA 56.464 56.464 55.650 0.814 RESID 46 (R): CB 29.971 29.971 32.711 -2.740 RESID 46 (R): H 8.007 8.007 9.143 -1.136 RESID 47 (R): N 121.010 121.010 121.122 -0.112 RESID 47 (R): H 8.324 8.324 8.988 -0.664 RESID 48 (G): CA 45.340 45.340 45.131 0.209 RESID 49 (D): N 120.513 120.513 120.955 -0.442 RESID 49 (D): HA 4.619 4.619 5.029 -0.410 RESID 49 (D): CA 54.330 54.330 53.811 0.519 RESID 49 (D): CB 41.163 41.163 42.326 -1.163 RESID 49 (D): H 8.225 8.225 8.836 -0.611 RESID 50 (V): N 119.718 119.718 121.299 -1.581 RESID 50 (V): HA 4.072 4.072 4.544 -0.472 RESID 50 (V): CA 62.402 62.402 62.219 0.183 RESID 50 (V): CB 32.794 32.794 33.635 -0.841 RESID 50 (V): H 8.024 8.024 8.284 -0.260 RESID 51 (L): N 125.249 125.249 123.147 2.102 RESID 51 (L): HA 4.346 4.346 4.751 -0.405 RESID 51 (L): CA 55.370 55.370 54.707 0.663 RESID 51 (L): CB 42.379 42.379 43.099 -0.720 RESID 51 (L): H 8.305 8.305 8.090 0.215 RESID 52 (M): HA 4.458 4.458 4.742 -0.284 RESID 52 (M): CA 55.417 55.417 55.904 -0.487 RESID 52 (M): CB 32.264 32.264 34.171 -1.907 RESID 53 (Q): N 121.447 121.447 123.975 -2.528 RESID 53 (Q): HA 4.307 4.307 4.584 -0.277 RESID 53 (Q): CA 56.214 56.214 56.940 -0.726 RESID 53 (Q): CB 29.697 29.697 29.941 -0.244 RESID 53 (Q): H 8.373 8.373 8.739 -0.366 RESID 54 (G): N 110.484 110.484 111.396 -0.912 RESID 54 (G): CA 45.250 45.250 45.076 0.174 RESID 54 (G): H 8.456 8.456 8.532 -0.076 RESID 55 (A): N 123.673 123.673 123.261 0.412 RESID 55 (A): HA 4.307 4.307 4.590 -0.283 RESID 55 (A): C 177.397 177.397 175.924 1.473 RESID 55 (A): CA 52.617 52.617 52.102 0.515 RESID 55 (A): CB 19.308 19.308 20.023 -0.715 RESID 55 (A): H 8.113 8.113 8.247 -0.134 RESID 56 (A): N 123.295 123.295 124.740 -1.445 RESID 56 (A): HA 4.303 4.303 5.255 -0.952 RESID 56 (A): C 177.446 177.446 176.221 1.225 RESID 56 (A): CA 52.433 52.433 51.906 0.527 RESID 56 (A): CB 19.308 19.308 20.611 -1.303 RESID 56 (A): H 8.297 8.297 9.188 -0.891 RESID 57 (S): N 116.534 116.534 115.570 0.964 RESID 57 (S): HA 4.737 4.737 4.752 -0.015 RESID 57 (S): CA 56.332 56.332 57.952 -1.620 RESID 57 (S): CB 63.567 63.567 63.319 0.248 RESID 57 (S): H 8.258 8.258 8.722 -0.464 RESID 58 (P): HA 4.402 4.402 4.754 -0.352 RESID 58 (P): C 176.874 176.874 175.417 1.457 RESID 58 (P): CA 63.357 63.357 63.206 0.151 RESID 58 (P): CB 32.035 32.035 32.639 -0.605 RESID 59 (E): N 120.545 120.545 120.525 0.020 RESID 59 (E): HA 4.236 4.236 4.898 -0.662 RESID 59 (E): C 176.383 176.383 174.715 1.668 RESID 59 (E): CA 56.575 56.575 55.233 1.342 RESID 59 (E): CB 30.103 30.103 31.720 -1.617 RESID 59 (E): H 8.556 8.556 8.579 -0.023 RESID 60 (L): N 122.946 122.946 119.488 3.458 RESID 60 (L): HA 4.444 4.444 4.578 -0.134 RESID 60 (L): C 177.201 177.201 174.728 2.473 RESID 60 (L): CA 55.120 55.120 54.544 0.576 RESID 60 (L): CB 42.288 42.288 43.474 -1.187 RESID 60 (L): H 8.205 8.205 8.320 -0.115 RESID 61 (T): N 115.168 115.168 116.261 -1.093 RESID 61 (T): HA 4.380 4.380 4.695 -0.315 RESID 61 (T): C 174.201 174.201 173.372 0.829 RESID 61 (T): CA 61.792 61.792 62.388 -0.596 RESID 61 (T): CB 69.770 69.770 69.786 -0.016 RESID 61 (T): H 8.149 8.149 8.230 -0.081 RESID 62 (V): N 121.650 121.650 124.998 -3.348 RESID 62 (V): HA 4.319 4.319 4.312 0.007 RESID 62 (V): C 175.921 175.921 174.438 1.483 RESID 62 (V): CA 61.709 61.709 61.825 -0.116 RESID 62 (V): CB 33.355 33.355 33.800 -0.445 RESID 62 (V): H 8.091 8.091 8.350 -0.259 RESID 63 (S): N 120.076 120.076 120.627 -0.551 RESID 63 (S): HA 4.542 4.542 4.645 -0.103 RESID 63 (S): C 174.254 174.254 173.226 1.028 RESID 63 (S): CA 58.375 58.375 58.091 0.284 RESID 63 (S): CB 64.196 64.196 64.739 -0.543 RESID 63 (S): H 8.524 8.524 8.553 -0.029 RESID 64 (G): N 109.912 109.912 111.350 -1.438 RESID 64 (G): CA 45.384 45.384 45.983 -0.599 RESID 64 (G): H 8.255 8.255 8.451 -0.196 RESID 65 (T): N 114.200 114.200 115.822 -1.622 RESID 65 (T): HA 4.929 4.929 5.068 -0.139 RESID 65 (T): CA 60.826 60.826 61.645 -0.819 RESID 65 (T): CB 71.805 71.805 72.398 -0.593 RESID 65 (T): H 8.468 8.468 8.019 0.449 RESID 66 (L): N 122.673 122.673 123.703 -1.030 RESID 66 (L): HA 4.921 4.921 4.828 0.093 RESID 66 (L): C 174.364 174.364 174.777 -0.413 RESID 66 (L): CA 53.410 53.410 54.555 -1.145 RESID 66 (L): CB 44.450 44.450 45.529 -1.079 RESID 66 (L): H 9.054 9.054 8.850 0.204 RESID 67 (L): N 124.219 124.219 126.660 -2.441 RESID 67 (L): HA 5.208 5.208 4.711 0.497 RESID 67 (L): C 177.107 177.107 176.044 1.063 RESID 67 (L): CA 53.773 53.773 54.654 -0.881 RESID 67 (L): CB 42.206 42.206 40.730 1.476 RESID 67 (L): H 8.927 8.927 9.063 -0.136 RESID 68 (V): N 121.113 121.113 125.282 -4.169 RESID 68 (V): HA 4.856 4.856 4.268 0.589 RESID 68 (V): C 174.079 174.079 174.238 -0.159 RESID 68 (V): CA 59.858 59.858 59.913 -0.056 RESID 68 (V): CB 35.015 35.015 34.431 0.584 RESID 68 (V): H 9.345 9.345 8.924 0.421 RESID 69 (E): N 127.682 127.682 130.512 -2.830 RESID 69 (E): HA 4.899 4.899 4.744 0.155 RESID 69 (E): C 173.485 173.485 174.882 -1.397 RESID 69 (E): CA 55.347 55.347 56.380 -1.033 RESID 69 (E): CB 28.971 28.971 28.993 -0.022 RESID 69 (E): H 8.110 8.110 8.610 -0.500 RESID 70 (A): N 130.042 130.042 127.838 2.204 RESID 70 (A): HA 4.564 4.564 4.547 0.017 RESID 70 (A): C 174.853 174.853 175.644 -0.791 RESID 70 (A): CA 51.704 51.704 51.487 0.217 RESID 70 (A): CB 21.431 21.431 21.253 0.178 RESID 70 (A): H 7.991 7.991 7.633 0.358 RESID 71 (D): N 117.021 117.021 120.350 -3.329 RESID 71 (D): HA 4.580 4.580 4.681 -0.101 RESID 71 (D): C 175.160 175.160 176.700 -1.540 RESID 71 (D): CA 53.043 53.043 53.699 -0.656 RESID 71 (D): CB 40.922 40.922 42.898 -1.976 RESID 71 (D): H 8.025 8.025 8.526 -0.501 RESID 72 (D): N 119.867 119.867 121.075 -1.208 RESID 72 (D): HA 4.123 4.123 3.562 0.561 RESID 72 (D): C 177.598 177.598 177.306 0.292 RESID 72 (D): CA 58.457 58.457 57.229 1.228 RESID 72 (D): CB 39.989 39.989 40.823 -0.834 RESID 72 (D): H 8.644 8.644 8.719 -0.075 RESID 73 (A): N 120.735 120.735 119.840 0.895 RESID 73 (A): HA 3.952 3.952 4.045 -0.093 RESID 73 (A): C 181.711 181.711 179.910 1.801 RESID 73 (A): CA 55.357 55.357 54.751 0.606 RESID 73 (A): CB 17.821 17.821 18.310 -0.489 RESID 73 (A): H 8.212 8.212 8.446 -0.234 RESID 74 (S): N 116.971 116.971 114.377 2.594 RESID 74 (S): HA 4.207 4.207 4.199 0.008 RESID 74 (S): C 176.918 176.918 176.254 0.664 RESID 74 (S): CA 61.632 61.632 60.553 1.079 RESID 74 (S): CB 62.233 62.233 63.313 -1.080 RESID 74 (S): H 8.376 8.376 7.524 0.852 RESID 75 (A): N 124.844 124.844 125.417 -0.573 RESID 75 (A): HA 3.822 3.822 3.794 0.028 RESID 75 (A): C 179.160 179.160 178.956 0.204 RESID 75 (A): CA 55.301 55.301 55.245 0.056 RESID 75 (A): CB 18.512 18.512 17.755 0.757 RESID 75 (A): H 9.121 9.121 7.817 1.304 RESID 76 (K): N 117.821 117.821 118.048 -0.227 RESID 76 (K): HA 3.805 3.805 3.987 -0.182 RESID 76 (K): C 179.175 179.175 178.632 0.543 RESID 76 (K): CA 60.138 60.138 59.360 0.778 RESID 76 (K): CB 32.362 32.362 31.799 0.562 RESID 76 (K): H 8.306 8.306 7.961 0.345 RESID 77 (A): N 122.703 122.703 121.062 1.641 RESID 77 (A): HA 4.190 4.190 4.143 0.047 RESID 77 (A): C 180.868 180.868 179.696 1.172 RESID 77 (A): CA 55.152 55.152 54.647 0.505 RESID 77 (A): CB 17.832 17.832 18.270 -0.438 RESID 77 (A): H 7.584 7.584 7.579 0.005 RESID 78 (L): N 120.574 120.574 118.766 1.808 RESID 78 (L): HA 4.036 4.036 4.124 -0.088 RESID 78 (L): C 178.870 178.870 179.116 -0.246 RESID 78 (L): CA 57.888 57.888 56.923 0.965 RESID 78 (L): CB 42.479 42.479 41.992 0.487 RESID 78 (L): H 8.338 8.338 7.783 0.555 RESID 79 (A): N 121.156 121.156 121.657 -0.501 RESID 79 (A): HA 3.895 3.895 4.134 -0.239 RESID 79 (A): C 179.393 179.393 179.002 0.391 RESID 79 (A): CA 55.760 55.760 55.249 0.511 RESID 79 (A): CB 17.256 17.256 18.417 -1.161 RESID 79 (A): H 8.491 8.491 8.697 -0.206 RESID 80 (T): N 114.097 114.097 112.274 1.823 RESID 80 (T): HA 4.048 4.048 4.260 -0.212 RESID 80 (T): C 177.034 177.034 176.282 0.752 RESID 80 (T): CA 66.139 66.139 65.800 0.339 RESID 80 (T): CB 69.243 69.243 69.007 0.236 RESID 80 (T): H 8.111 8.111 7.789 0.322 RESID 81 (R): N 121.321 121.321 120.792 0.529 RESID 81 (R): HA 3.943 3.943 4.126 -0.183 RESID 81 (R): C 177.546 177.546 177.571 -0.025 RESID 81 (R): CA 59.040 59.040 58.479 0.561 RESID 81 (R): CB 30.723 30.723 30.446 0.277 RESID 81 (R): H 7.893 7.893 7.537 0.355 RESID 82 (H): N 113.320 113.320 114.209 -0.889 RESID 82 (H): HA 4.709 4.709 4.584 0.125 RESID 82 (H): C 174.918 174.918 176.076 -1.158 RESID 82 (H): CA 56.162 56.162 57.449 -1.287 RESID 82 (H): CB 31.508 31.508 31.088 0.420 RESID 82 (H): H 7.684 7.684 8.070 -0.386 RESID 83 (G): N 109.763 109.763 106.051 3.712 RESID 83 (G): C 174.866 174.866 174.129 0.737 RESID 83 (G): CA 47.277 47.277 45.071 2.207 RESID 83 (G): H 7.707 7.707 7.669 0.038 RESID 84 (L): N 119.225 119.225 119.145 0.080 RESID 84 (L): HA 4.834 4.834 4.534 0.300 RESID 84 (L): C 174.880 174.880 176.338 -1.458 RESID 84 (L): CA 52.869 52.869 54.093 -1.224 RESID 84 (L): CB 45.083 45.083 42.766 2.317 RESID 84 (L): H 8.672 8.672 7.306 1.366 RESID 85 (N): N 117.042 117.042 116.952 0.090 RESID 85 (N): HA 5.168 5.168 4.887 0.281 RESID 85 (N): C 175.212 175.212 173.972 1.240 RESID 85 (N): CA 51.858 51.858 52.460 -0.602 RESID 85 (N): CB 40.882 40.882 40.835 0.047 RESID 85 (N): H 8.955 8.955 8.436 0.519 RESID 86 (F): N 126.957 126.957 127.054 -0.097 RESID 86 (F): HA 4.441 4.441 4.527 -0.086 RESID 86 (F): C 173.744 173.744 174.916 -1.172 RESID 86 (F): CA 58.606 58.606 57.739 0.867 RESID 86 (F): CB 39.064 39.064 38.755 0.309 RESID 86 (F): H 9.221 9.221 8.953 0.268 RESID 87 (K): N 129.305 129.305 127.846 1.459 RESID 87 (K): HA 4.351 4.351 4.156 0.195 RESID 87 (K): C 175.203 175.203 175.361 -0.158 RESID 87 (K): CA 56.697 56.697 56.986 -0.289 RESID 87 (K): CB 33.574 33.574 33.591 -0.017 RESID 87 (K): H 8.397 8.397 8.780 -0.383 RESID 88 (Q): N 110.785 110.785 115.320 -4.535 RESID 88 (Q): HA 4.391 4.391 4.392 -0.001 RESID 88 (Q): C 185.308 185.308 173.731 11.577 RESID 88 (Q): CA 54.753 54.753 54.556 0.196 RESID 88 (Q): H 6.855 6.855 7.835 -0.980 RESID 89 (S): N 113.927 113.927 114.428 -0.501 RESID 89 (S): HA 5.298 5.298 5.330 -0.032 RESID 89 (S): C 173.757 173.757 174.792 -1.035 RESID 89 (S): CA 56.776 56.776 57.292 -0.516 RESID 89 (S): CB 67.417 67.417 66.644 0.772 RESID 89 (S): H 8.718 8.718 8.462 0.256 RESID 90 (S): N 114.246 114.246 119.710 -5.464 RESID 90 (S): HA 4.597 4.597 4.582 0.015 RESID 90 (S): CA 58.356 58.356 58.043 0.313 RESID 90 (S): CB 63.952 63.952 62.540 1.412 RESID 90 (S): H 8.479 8.479 8.633 -0.154 RESID 91 (G): N 116.101 116.101 112.396 3.705 RESID 91 (G): C 174.853 174.853 174.496 0.357 RESID 91 (G): CA 47.155 47.155 45.577 1.578 RESID 91 (G): H 8.490 8.490 8.110 0.380 RESID 92 (G): N 107.199 107.199 108.699 -1.500 RESID 92 (G): CA 44.666 44.666 45.180 -0.514 RESID 92 (G): H 8.914 8.914 7.825 1.089 RESID 93 (I): N 118.958 118.958 117.354 1.604 RESID 93 (I): HA 4.738 4.738 4.878 -0.140 RESID 93 (I): C 175.050 175.050 173.903 1.147 RESID 93 (I): CA 58.535 58.535 58.189 0.346 RESID 93 (I): CB 38.109 38.109 38.666 -0.557 RESID 93 (I): H 7.540 7.540 7.692 -0.152 RESID 94 (A): N 131.032 131.032 129.936 1.096 RESID 94 (A): HA 4.728 4.728 5.014 -0.286 RESID 94 (A): C 174.512 174.512 177.263 -2.751 RESID 94 (A): CA 50.438 50.438 50.683 -0.245 RESID 94 (A): CB 21.812 21.812 19.488 2.324 RESID 94 (A): H 9.561 9.561 9.118 0.443 RESID 95 (L): N 123.066 123.066 124.947 -1.881 RESID 95 (L): HA 4.963 4.963 4.661 0.302 RESID 95 (L): C 174.922 174.922 175.556 -0.634 RESID 95 (L): CA 54.515 54.515 54.207 0.308 RESID 95 (L): CB 43.205 43.205 40.580 2.625 RESID 95 (L): H 8.641 8.641 8.614 0.027 RESID 96 (L): N 124.843 124.843 124.609 0.234 RESID 96 (L): HA 5.171 5.171 4.960 0.211 RESID 96 (L): C 175.059 175.059 177.181 -2.122 RESID 96 (L): CA 52.639 52.639 53.782 -1.143 RESID 96 (L): CB 44.269 44.269 42.932 1.337 RESID 96 (L): H 9.235 9.235 8.165 1.070 RESID 97 (E): N 121.306 121.306 120.875 0.431 RESID 97 (E): HA 4.859 4.859 4.626 0.233 RESID 97 (E): C 175.343 175.343 175.534 -0.191 RESID 97 (E): CA 55.091 55.091 54.715 0.376 RESID 97 (E): CB 33.415 33.415 30.755 2.660 RESID 97 (E): H 9.113 9.113 8.528 0.585 RESID 98 (A): N 126.658 126.658 127.617 -0.959 RESID 98 (A): HA 4.774 4.774 4.317 0.457 RESID 98 (A): C 176.880 176.880 176.590 0.290 RESID 98 (A): CA 50.595 50.595 51.611 -1.016 RESID 98 (A): CB 21.383 21.383 19.769 1.614 RESID 98 (A): H 8.731 8.731 8.529 0.202 RESID 99 (K): N 121.674 121.674 123.320 -1.646 RESID 99 (K): H 8.636 8.636 8.280 0.356 RESID 100 (P): HA 4.462 4.462 4.204 0.258 RESID 100 (P): CA 63.488 63.488 63.351 0.137 RESID 100 (P): CB 32.186 32.186 31.022 1.164 RESID 101 (G): N 110.695 110.695 114.677 -3.982 RESID 101 (G): C 174.676 174.676 174.537 0.139 RESID 101 (G): CA 45.183 45.183 44.884 0.299 RESID 101 (G): H 8.709 8.709 8.598 0.111 RESID 102 (T): N 116.771 116.771 118.668 -1.897 RESID 102 (T): HA 4.134 4.134 4.441 -0.307 RESID 102 (T): CA 62.998 62.998 62.738 0.260 RESID 102 (T): CB 69.736 69.736 69.920 -0.184 RESID 102 (T): H 7.652 7.652 7.599 0.053 RESID 103 (D): N 125.950 125.950 127.222 -1.272 RESID 103 (D): HA 4.704 4.704 4.737 -0.033 RESID 103 (D): C 175.907 175.907 177.267 -1.360 RESID 103 (D): CA 52.747 52.747 54.300 -1.554 RESID 103 (D): CB 39.987 39.987 39.146 0.841 RESID 103 (D): H 8.849 8.849 8.823 0.026 RESID 104 (L): N 127.195 127.195 121.081 6.114 RESID 104 (L): HA 3.871 3.871 3.894 -0.023 RESID 104 (L): C 178.528 178.528 177.798 0.730 RESID 104 (L): CA 57.428 57.428 58.671 -1.243 RESID 104 (L): CB 42.182 42.182 41.528 0.654 RESID 104 (L): H 8.464 8.464 7.474 0.990 RESID 105 (N): N 116.748 116.748 117.198 -0.450 RESID 105 (N): HA 4.337 4.337 4.317 0.020 RESID 105 (N): C 177.999 177.999 177.064 0.935 RESID 105 (N): CA 56.542 56.542 56.907 -0.365 RESID 105 (N): CB 38.225 38.225 37.698 0.527 RESID 105 (N): H 8.225 8.225 8.473 -0.248 RESID 106 (A): N 123.704 123.704 121.138 2.566 RESID 106 (A): HA 4.086 4.086 4.184 -0.098 RESID 106 (A): C 181.021 181.021 178.501 2.520 RESID 106 (A): CA 54.884 54.884 54.118 0.766 RESID 106 (A): CB 17.983 17.983 18.568 -0.585 RESID 106 (A): H 7.810 7.810 7.501 0.309 RESID 107 (I): N 118.676 118.676 119.122 -0.446 RESID 107 (I): HA 3.654 3.654 3.587 0.067 RESID 107 (I): C 177.324 177.324 178.086 -0.762 RESID 107 (I): CA 63.835 63.835 64.119 -0.284 RESID 107 (I): CB 37.607 37.607 37.509 0.098 RESID 107 (I): H 7.582 7.582 7.126 0.456 RESID 108 (A): N 122.550 122.550 122.516 0.034 RESID 108 (A): HA 3.801 3.801 3.862 -0.061 RESID 108 (A): CA 56.078 56.078 55.210 0.868 RESID 108 (A): CB 17.937 17.937 17.852 0.085 RESID 108 (A): H 8.551 8.551 7.812 0.739 RESID 109 (T): N 113.975 113.975 112.822 1.153 RESID 109 (T): HA 3.806 3.806 4.010 -0.204 RESID 109 (T): C 176.632 176.632 176.524 0.108 RESID 109 (T): CA 67.362 67.362 66.534 0.827 RESID 109 (T): CB 68.554 68.554 68.457 0.098 RESID 109 (T): H 8.197 8.197 7.708 0.489 RESID 110 (K): N 123.603 123.603 120.406 3.197 RESID 110 (K): HA 4.077 4.077 4.259 -0.182 RESID 110 (K): C 179.640 179.640 177.580 2.060 RESID 110 (K): CA 59.365 59.365 57.701 1.664 RESID 110 (K): CB 32.071 32.071 32.142 -0.071 RESID 110 (K): H 7.656 7.656 8.038 -0.382 RESID 111 (L): N 120.492 120.492 119.040 1.452 RESID 111 (L): HA 3.857 3.857 4.219 -0.362 RESID 111 (L): C 179.289 179.289 178.950 0.339 RESID 111 (L): CA 58.115 58.115 57.698 0.417 RESID 111 (L): CB 41.115 41.115 41.782 -0.667 RESID 111 (L): H 8.441 8.441 7.201 1.240 RESID 112 (K): N 120.305 120.305 118.359 1.946 RESID 112 (K): HA 4.441 4.441 4.208 0.233 RESID 112 (K): C 181.574 181.574 178.753 2.821 RESID 112 (K): CA 59.611 59.611 58.929 0.682 RESID 112 (K): CB 32.293 32.293 31.990 0.303 RESID 112 (K): H 8.452 8.452 8.271 0.181 RESID 113 (S): N 116.992 116.992 114.084 2.908 RESID 113 (S): HA 4.389 4.389 4.256 0.133 RESID 113 (S): C 175.200 175.200 175.869 -0.669 RESID 113 (S): CA 61.260 61.260 60.613 0.647 RESID 113 (S): CB 62.863 62.863 63.037 -0.174 RESID 113 (S): H 7.995 7.995 7.794 0.201 RESID 114 (E): N 120.677 120.677 118.898 1.779 RESID 114 (E): HA 4.431 4.431 4.381 0.050 RESID 114 (E): C 176.506 176.506 176.903 -0.397 RESID 114 (E): CA 56.312 56.312 56.508 -0.196 RESID 114 (E): CB 29.397 29.397 30.989 -1.592 RESID 114 (E): H 7.577 7.577 7.908 -0.331 RESID 115 (G): N 107.383 107.383 107.801 -0.418 RESID 115 (G): C 174.019 174.019 173.545 0.474 RESID 115 (G): CA 45.498 45.498 44.782 0.716 RESID 115 (G): H 7.947 7.947 7.720 0.227 RESID 116 (V): N 121.389 121.389 120.241 1.148 RESID 116 (V): HA 4.132 4.132 4.186 -0.054 RESID 116 (V): C 175.092 175.092 174.698 0.394 RESID 116 (V): CA 61.077 61.077 60.379 0.698 RESID 116 (V): CB 33.043 33.043 31.993 1.050 RESID 116 (V): H 7.704 7.704 7.473 0.231 RESID 117 (N): N 125.670 125.670 127.818 -2.148 RESID 117 (N): HA 4.794 4.794 4.759 0.035 RESID 117 (N): C 173.847 173.847 174.073 -0.226 RESID 117 (N): CA 53.204 53.204 53.102 0.102 RESID 117 (N): CB 38.001 38.001 38.460 -0.459 RESID 117 (N): H 9.161 9.161 8.516 0.645 RESID 118 (V): N 121.648 121.648 119.839 1.809 RESID 118 (V): HA 5.273 5.273 5.078 0.195 RESID 118 (V): C 173.553 173.553 174.502 -0.949 RESID 118 (V): CA 58.505 58.505 58.841 -0.336 RESID 118 (V): CB 35.089 35.089 35.123 -0.034 RESID 118 (V): H 7.811 7.811 7.761 0.050 RESID 119 (Q): N 124.298 124.298 120.211 4.087 RESID 119 (Q): HA 4.653 4.653 4.609 0.044 RESID 119 (Q): C 174.263 174.263 174.522 -0.259 RESID 119 (Q): CA 54.243 54.243 54.044 0.199 RESID 119 (Q): CB 32.526 32.526 32.481 0.045 RESID 119 (Q): H 8.746 8.746 8.391 0.355 RESID 120 (I): N 122.997 122.997 127.023 -4.026 RESID 120 (I): HA 4.448 4.448 4.233 0.215 RESID 120 (I): C 175.616 175.616 176.006 -0.390 RESID 120 (I): CA 60.957 60.957 59.977 0.980 RESID 120 (I): CB 39.930 39.930 36.326 3.604 RESID 120 (I): H 8.670 8.670 8.663 0.007 RESID 121 (E): N 128.460 128.460 127.500 0.960 RESID 121 (E): HA 4.495 4.495 4.591 -0.096 RESID 121 (E): C 175.490 175.490 174.804 0.686 RESID 121 (E): CA 55.649 55.649 54.597 1.052 RESID 121 (E): CB 31.190 31.190 33.166 -1.976 RESID 121 (E): H 8.641 8.641 8.560 0.081 RESID 122 (L): N 126.756 126.756 119.791 6.965 RESID 122 (L): HA 4.579 4.579 4.678 -0.099 RESID 122 (L): C 177.291 177.291 176.273 1.018 RESID 122 (L): CA 54.512 54.512 53.603 0.909 RESID 122 (L): CB 42.422 42.422 44.770 -2.348 RESID 122 (L): H 8.642 8.642 8.353 0.289 RESID 123 (S): N 117.273 117.273 117.072 0.201 RESID 123 (S): HA 4.430 4.430 4.695 -0.265 RESID 123 (S): C 175.066 175.066 174.389 0.677 RESID 123 (S): CA 58.499 58.499 57.990 0.509 RESID 123 (S): CB 63.946 63.946 62.731 1.215 RESID 123 (S): H 8.496 8.496 9.127 -0.631 RESID 124 (G): N 111.280 111.280 109.861 1.419 RESID 124 (G): C 174.099 174.099 174.399 -0.300 RESID 124 (G): CA 45.379 45.379 45.902 -0.523 RESID 124 (G): H 8.566 8.566 8.017 0.549 RESID 125 (A): N 123.586 123.586 123.599 -0.013 RESID 125 (A): HA 4.307 4.307 4.301 0.006 RESID 125 (A): C 177.915 177.915 178.002 -0.087 RESID 125 (A): CA 52.617 52.617 53.299 -0.682 RESID 125 (A): CB 19.308 19.308 18.571 0.737 RESID 125 (A): H 8.158 8.158 8.163 -0.005 RESID 126 (E): N 120.076 120.076 118.775 1.301 RESID 126 (E): HA 4.351 4.351 4.213 0.138 RESID 126 (E): C 176.544 176.544 175.641 0.903 RESID 126 (E): CA 56.883 56.883 55.692 1.191 RESID 126 (E): CB 30.610 30.610 30.283 0.327 RESID 126 (E): H 8.524 8.524 8.348 0.176 RESID 127 (Q): N 121.453 121.453 117.050 4.403 RESID 127 (Q): HA 4.307 4.307 4.505 -0.198 RESID 127 (Q): C 175.691 175.691 174.785 0.906 RESID 127 (Q): CA 55.580 55.580 54.880 0.700 RESID 127 (Q): CB 29.703 29.703 30.032 -0.329 RESID 127 (Q): H 8.356 8.356 8.092 0.264 RESID 128 (Q): N 122.570 122.570 120.495 2.075 RESID 128 (Q): HA 4.585 4.585 4.693 -0.108 RESID 128 (Q): CA 53.744 53.744 53.469 0.274 RESID 128 (Q): CB 28.864 28.864 28.989 -0.125 RESID 128 (Q): H 8.348 8.348 8.581 -0.233 RESID 129 (P): HA 4.401 4.401 4.595 -0.194 RESID 129 (P): C 175.988 175.988 177.496 -1.508 RESID 129 (P): CA 63.449 63.449 62.440 1.009 RESID 129 (P): CB 31.957 31.957 32.452 -0.495 N HA C CA CB H RESID 3 (S): -1.565 -0.060 0.805 0.810 1.448 -0.328 RESID 4 (V): -4.859 0.066 0.978 -0.242 1.948 0.418 RESID 5 (T): -0.793 0.005 -0.516 0.246 0.873 -0.074 RESID 6 (M): -0.736 ----- ----- 1.484 -0.337 0.063 RESID 7 (D): ----- -0.440 ----- 0.996 -0.347 ----- RESID 8 (G): 3.224 ----- ----- -0.075 ----- 0.276 RESID 9 (K): 0.439 0.203 ----- ----- ----- -0.229 RESID 10 (Q): 1.972 0.372 ----- -0.858 0.884 0.506 RESID 11 (Y): 2.301 -0.448 ----- 0.393 3.937 1.245 RESID 12 (S): -0.350 -0.060 ----- -1.432 0.304 0.293 RESID 13 (T): -8.655 0.379 ----- -1.742 2.310 0.020 RESID 14 (I): -1.793 ----- ----- ----- ----- 0.890 RESID 15 (E): 3.327 ----- ----- ----- ----- -0.092 RESID 16 (V): 3.890 0.041 ----- -0.203 2.211 0.756 RESID 17 (N): -3.397 0.729 ----- -0.098 -0.642 -0.030 RESID 18 (G): ----- ----- ----- ----- ----- 0.611 RESID 19 (Q): 0.772 ----- ----- ----- ----- 0.233 RESID 20 (T): 2.156 0.081 ----- 0.291 -0.007 -0.038 RESID 21 (Y): 3.112 -0.432 ----- -0.037 2.954 1.017 RESID 22 (L): -7.179 -0.397 ----- 2.682 0.221 1.204 RESID 24 (P): ----- -0.056 ----- 0.462 -0.205 ----- RESID 25 (D): -0.611 -0.099 ----- 0.416 0.082 -0.103 RESID 26 (N): ----- 0.002 ----- -1.000 -0.884 ----- RESID 27 (G): -2.193 ----- ----- 0.555 ----- -0.037 RESID 28 (S): 0.290 -0.221 ----- 1.927 -0.775 0.041 RESID 29 (K): -1.005 -0.377 ----- 0.573 -2.589 -0.404 RESID 30 (K): -0.556 -0.129 ----- -0.048 -0.374 -0.336 RESID 31 (R): -1.214 -0.393 ----- 0.684 0.737 0.025 RESID 32 (V): 3.322 -0.268 ----- 0.262 -0.230 -0.148 RESID 33 (A): -2.656 -0.149 ----- 0.695 -0.670 0.075 RESID 34 (R): -3.406 -0.515 ----- 0.905 -1.514 -0.215 RESID 35 (S): -3.754 -0.048 ----- 0.195 0.041 -0.274 RESID 36 (L): -2.123 -0.322 ----- -0.133 -0.644 0.192 RESID 37 (D): -4.850 -0.244 ----- 0.033 -1.360 -0.202 RESID 38 (S): -0.814 -0.302 ----- 0.928 -1.196 -0.255 RESID 39 (K): -1.160 -0.477 ----- 0.956 -2.623 -0.173 RESID 40 (V): -0.994 0.082 ----- -0.942 -0.990 -0.441 RESID 41 (P): ----- -0.129 ----- -0.311 0.791 ----- RESID 42 (Q): 1.025 -0.192 ----- 0.190 0.495 0.051 RESID 43 (Q): -1.295 -0.215 ----- 0.224 -0.580 -0.428 RESID 44 (T): -2.013 -0.468 ----- 0.187 0.368 -0.384 RESID 45 (L): 4.039 -0.724 ----- 1.040 -1.728 -0.352 RESID 46 (R): -1.480 -0.854 ----- 0.814 -2.740 -1.136 RESID 47 (R): -0.112 ----- ----- ----- ----- -0.664 RESID 48 (G): ----- ----- ----- 0.209 ----- ----- RESID 49 (D): -0.442 -0.410 ----- 0.519 -1.163 -0.611 RESID 50 (V): -1.581 -0.472 ----- 0.183 -0.841 -0.260 RESID 51 (L): 2.102 -0.405 ----- 0.663 -0.720 0.215 RESID 52 (M): ----- -0.284 ----- -0.487 -1.907 ----- RESID 53 (Q): -2.528 -0.277 ----- -0.726 -0.244 -0.366 RESID 54 (G): -0.912 ----- ----- 0.174 ----- -0.076 RESID 55 (A): 0.412 -0.283 1.473 0.515 -0.715 -0.134 RESID 56 (A): -1.445 -0.952 1.225 0.527 -1.303 -0.891 RESID 57 (S): 0.964 -0.015 ----- -1.620 0.248 -0.464 RESID 58 (P): ----- -0.352 1.457 0.151 -0.605 ----- RESID 59 (E): 0.020 -0.662 1.668 1.342 -1.617 -0.023 RESID 60 (L): 3.458 -0.134 2.473 0.576 -1.187 -0.115 RESID 61 (T): -1.093 -0.315 0.829 -0.596 -0.016 -0.081 RESID 62 (V): -3.348 0.007 1.483 -0.116 -0.445 -0.259 RESID 63 (S): -0.551 -0.103 1.028 0.284 -0.543 -0.029 RESID 64 (G): -1.438 ----- ----- -0.599 ----- -0.196 RESID 65 (T): -1.622 -0.139 ----- -0.819 -0.593 0.449 RESID 66 (L): -1.030 0.093 -0.413 -1.145 -1.079 0.204 RESID 67 (L): -2.441 0.497 1.063 -0.881 1.476 -0.136 RESID 68 (V): -4.169 0.589 -0.159 -0.056 0.584 0.421 RESID 69 (E): -2.830 0.155 -1.397 -1.033 -0.022 -0.500 RESID 70 (A): 2.204 0.017 -0.791 0.217 0.178 0.358 RESID 71 (D): -3.329 -0.101 -1.540 -0.656 -1.976 -0.501 RESID 72 (D): -1.208 0.561 0.292 1.228 -0.834 -0.075 RESID 73 (A): 0.895 -0.093 1.801 0.606 -0.489 -0.234 RESID 74 (S): 2.594 0.008 0.664 1.079 -1.080 0.852 RESID 75 (A): -0.573 0.028 0.204 0.056 0.757 1.304 RESID 76 (K): -0.227 -0.182 0.543 0.778 0.562 0.345 RESID 77 (A): 1.641 0.047 1.172 0.505 -0.438 0.005 RESID 78 (L): 1.808 -0.088 -0.246 0.965 0.487 0.555 RESID 79 (A): -0.501 -0.239 0.391 0.511 -1.161 -0.206 RESID 80 (T): 1.823 -0.212 0.752 0.339 0.236 0.322 RESID 81 (R): 0.529 -0.183 -0.025 0.561 0.277 0.355 RESID 82 (H): -0.889 0.125 -1.158 -1.287 0.420 -0.386 RESID 83 (G): 3.712 ----- 0.737 2.207 ----- 0.038 RESID 84 (L): 0.080 0.300 -1.458 -1.224 2.317 1.366 RESID 85 (N): 0.090 0.281 1.240 -0.602 0.047 0.519 RESID 86 (F): -0.097 -0.086 -1.172 0.867 0.309 0.268 RESID 87 (K): 1.459 0.195 -0.158 -0.289 -0.017 -0.383 RESID 88 (Q): -4.535 -0.001 11.577 0.196 ----- -0.980 RESID 89 (S): -0.501 -0.032 -1.035 -0.516 0.772 0.256 RESID 90 (S): -5.464 0.015 ----- 0.313 1.412 -0.154 RESID 91 (G): 3.705 ----- 0.357 1.578 ----- 0.380 RESID 92 (G): -1.500 ----- ----- -0.514 ----- 1.089 RESID 93 (I): 1.604 -0.140 1.147 0.346 -0.557 -0.152 RESID 94 (A): 1.096 -0.286 -2.751 -0.245 2.324 0.443 RESID 95 (L): -1.881 0.302 -0.634 0.308 2.625 0.027 RESID 96 (L): 0.234 0.211 -2.122 -1.143 1.337 1.070 RESID 97 (E): 0.431 0.233 -0.191 0.376 2.660 0.585 RESID 98 (A): -0.959 0.457 0.290 -1.016 1.614 0.202 RESID 99 (K): -1.646 ----- ----- ----- ----- 0.356 RESID 100 (P): ----- 0.258 ----- 0.137 1.164 ----- RESID 101 (G): -3.982 ----- 0.139 0.299 ----- 0.111 RESID 102 (T): -1.897 -0.307 ----- 0.260 -0.184 0.053 RESID 103 (D): -1.272 -0.033 -1.360 -1.554 0.841 0.026 RESID 104 (L): 6.114 -0.023 0.730 -1.243 0.654 0.990 RESID 105 (N): -0.450 0.020 0.935 -0.365 0.527 -0.248 RESID 106 (A): 2.566 -0.098 2.520 0.766 -0.585 0.309 RESID 107 (I): -0.446 0.067 -0.762 -0.284 0.098 0.456 RESID 108 (A): 0.034 -0.061 ----- 0.868 0.085 0.739 RESID 109 (T): 1.153 -0.204 0.108 0.827 0.098 0.489 RESID 110 (K): 3.197 -0.182 2.060 1.664 -0.071 -0.382 RESID 111 (L): 1.452 -0.362 0.339 0.417 -0.667 1.240 RESID 112 (K): 1.946 0.233 2.821 0.682 0.303 0.181 RESID 113 (S): 2.908 0.133 -0.669 0.647 -0.174 0.201 RESID 114 (E): 1.779 0.050 -0.397 -0.196 -1.592 -0.331 RESID 115 (G): -0.418 ----- 0.474 0.716 ----- 0.227 RESID 116 (V): 1.148 -0.054 0.394 0.698 1.050 0.231 RESID 117 (N): -2.148 0.035 -0.226 0.102 -0.459 0.645 RESID 118 (V): 1.809 0.195 -0.949 -0.336 -0.034 0.050 RESID 119 (Q): 4.087 0.044 -0.259 0.199 0.045 0.355 RESID 120 (I): -4.026 0.215 -0.390 0.980 3.604 0.007 RESID 121 (E): 0.960 -0.096 0.686 1.052 -1.976 0.081 RESID 122 (L): 6.965 -0.099 1.018 0.909 -2.348 0.289 RESID 123 (S): 0.201 -0.265 0.677 0.509 1.215 -0.631 RESID 124 (G): 1.419 ----- -0.300 -0.523 ----- 0.549 RESID 125 (A): -0.013 0.006 -0.087 -0.682 0.737 -0.005 RESID 126 (E): 1.301 0.138 0.903 1.191 0.327 0.176 RESID 127 (Q): 4.403 -0.198 0.906 0.700 -0.329 0.264 RESID 128 (Q): 2.075 -0.108 ----- 0.274 -0.125 -0.233 RESID 129 (P): ----- -0.194 -1.508 1.009 -0.495 ----- DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 117 Average Difference: 0.146 +/- 2.556 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 133 Average Difference: 0.052 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.785 ppm Count: 69 Average Difference: -0.400 +/- 1.752 ppm DATA CS_STAT_INFO CA RMS: 0.821 ppm Count: 120 Average Difference: -0.198 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 108 Average Difference: -0.012 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 118 Average Difference: -0.106 +/- 0.478 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.196 122.196 120.939 1.257 RESID 2 (E): HA 4.235 4.235 4.869 -0.634 RESID 2 (E): C 175.712 175.712 175.591 0.121 RESID 2 (E): CA 56.632 56.632 55.877 0.755 RESID 2 (E): CB 29.971 29.971 31.366 -1.395 RESID 2 (E): H 8.617 8.617 8.707 -0.090 RESID 3 (S): N 116.623 116.623 115.448 1.175 RESID 3 (S): HA 4.597 4.597 4.638 -0.041 RESID 3 (S): C 174.294 174.294 172.545 1.749 RESID 3 (S): CA 58.386 58.386 57.656 0.730 RESID 3 (S): CB 64.039 64.039 64.498 -0.459 RESID 3 (S): H 8.305 8.305 8.366 -0.061 RESID 4 (V): N 121.759 121.759 124.306 -2.547 RESID 4 (V): HA 4.309 4.309 4.413 -0.104 RESID 4 (V): C 176.177 176.177 175.155 1.022 RESID 4 (V): CA 61.709 61.709 61.964 -0.255 RESID 4 (V): CB 33.355 33.355 32.977 0.378 RESID 4 (V): H 8.303 8.303 8.486 -0.183 RESID 5 (T): N 118.335 118.335 124.128 -5.793 RESID 5 (T): HA 4.592 4.592 4.581 0.011 RESID 5 (T): C 173.579 173.579 174.621 -1.042 RESID 5 (T): CA 62.022 62.022 61.723 0.299 RESID 5 (T): CB 70.047 70.047 68.460 1.587 RESID 5 (T): H 8.319 8.319 8.463 -0.144 RESID 6 (M): N 123.858 123.858 123.473 0.385 RESID 6 (M): CA 57.260 57.260 56.145 1.115 RESID 6 (M): CB 33.780 33.780 33.188 0.592 RESID 6 (M): H 8.035 8.035 8.523 -0.488 RESID 7 (D): HA 4.497 4.497 4.968 -0.471 RESID 7 (D): CA 55.150 55.150 53.223 1.927 RESID 7 (D): CB 41.264 41.264 42.555 -1.291 RESID 8 (G): N 114.130 114.130 106.271 7.859 RESID 8 (G): CA 45.613 45.613 44.542 1.071 RESID 8 (G): H 8.386 8.386 8.215 0.171 RESID 9 (K): N 120.803 120.803 119.397 1.406 RESID 9 (K): HA 4.344 4.344 4.887 -0.543 RESID 9 (K): H 8.021 8.021 8.600 -0.579 RESID 10 (Q): N 120.522 120.522 119.514 1.008 RESID 10 (Q): HA 4.467 4.467 4.741 -0.274 RESID 10 (Q): CA 55.281 55.281 54.990 0.291 RESID 10 (Q): CB 30.410 30.410 30.559 -0.149 RESID 10 (Q): H 8.246 8.246 8.860 -0.614 RESID 11 (Y): N 121.213 121.213 118.268 2.945 RESID 11 (Y): HA 4.299 4.299 5.429 -1.130 RESID 11 (Y): CA 56.949 56.949 56.653 0.296 RESID 11 (Y): CB 43.274 43.274 40.703 2.571 RESID 11 (Y): H 8.873 8.873 8.200 0.673 RESID 12 (S): N 117.406 117.406 115.051 2.355 RESID 12 (S): HA 4.715 4.715 4.760 -0.045 RESID 12 (S): CA 57.374 57.374 58.098 -0.724 RESID 12 (S): CB 63.946 63.946 64.390 -0.444 RESID 12 (S): H 9.047 9.047 8.724 0.323 RESID 13 (T): N 112.091 112.091 118.755 -6.664 RESID 13 (T): HA 4.929 4.929 4.847 0.082 RESID 13 (T): CA 60.716 60.716 61.678 -0.962 RESID 13 (T): CB 71.808 71.808 69.647 2.161 RESID 13 (T): H 8.235 8.235 8.249 -0.014 RESID 14 (I): N 120.891 120.891 121.694 -0.803 RESID 14 (I): H 9.108 9.108 8.109 0.999 RESID 15 (E): N 127.598 127.598 123.741 3.857 RESID 15 (E): H 8.300 8.300 8.570 -0.270 RESID 16 (V): N 126.224 126.224 119.306 6.918 RESID 16 (V): HA 4.284 4.284 4.252 0.032 RESID 16 (V): CA 61.835 61.835 59.801 2.034 RESID 16 (V): CB 34.896 34.896 34.612 0.284 RESID 16 (V): H 9.320 9.320 7.871 1.449 RESID 17 (N): N 123.394 123.394 121.445 1.949 RESID 17 (N): HA 5.164 5.164 4.499 0.665 RESID 17 (N): CA 53.549 53.549 53.646 -0.097 RESID 17 (N): CB 37.215 37.215 37.770 -0.555 RESID 17 (N): H 9.310 9.310 8.720 0.590 RESID 18 (G): H 9.024 9.024 8.299 0.725 RESID 19 (Q): N 119.994 119.994 119.401 0.593 RESID 19 (Q): H 7.990 7.990 7.930 0.060 RESID 20 (T): N 117.472 117.472 113.435 4.037 RESID 20 (T): HA 4.384 4.384 4.420 -0.036 RESID 20 (T): CA 63.334 63.334 60.374 2.960 RESID 20 (T): CB 69.401 69.401 70.156 -0.755 RESID 20 (T): H 8.401 8.401 8.251 0.150 RESID 21 (Y): N 126.847 126.847 120.662 6.185 RESID 21 (Y): HA 4.162 4.162 4.653 -0.491 RESID 21 (Y): CA 57.487 57.487 58.529 -1.042 RESID 21 (Y): CB 43.330 43.330 39.330 4.000 RESID 21 (Y): H 9.367 9.367 8.431 0.936 RESID 22 (L): N 118.537 118.537 125.187 -6.650 RESID 22 (L): HA 4.192 4.192 4.707 -0.515 RESID 22 (L): CA 56.922 56.922 54.876 2.046 RESID 22 (L): CB 43.212 43.212 43.130 0.082 RESID 22 (L): H 9.060 9.060 8.698 0.362 RESID 24 (P): HA 4.391 4.391 4.511 -0.120 RESID 24 (P): CA 63.334 63.334 62.961 0.373 RESID 24 (P): CB 32.140 32.140 32.048 0.092 RESID 25 (D): N 121.554 121.554 119.578 1.976 RESID 25 (D): HA 4.592 4.592 4.743 -0.151 RESID 25 (D): CA 54.308 54.308 53.859 0.448 RESID 25 (D): CB 41.087 41.087 41.651 -0.564 RESID 25 (D): H 8.324 8.324 8.559 -0.235 RESID 26 (N): HA 4.739 4.739 4.693 0.046 RESID 26 (N): CA 52.656 52.656 52.956 -0.300 RESID 26 (N): CB 39.132 39.132 39.700 -0.568 RESID 27 (G): N 109.206 109.206 109.922 -0.716 RESID 27 (G): CA 45.414 45.414 45.098 0.316 RESID 27 (G): H 8.494 8.494 8.864 -0.370 RESID 28 (S): N 116.238 116.238 116.593 -0.355 RESID 28 (S): HA 4.384 4.384 4.444 -0.060 RESID 28 (S): CA 60.226 60.226 57.991 2.235 RESID 28 (S): CB 63.818 63.818 65.035 -1.217 RESID 28 (S): H 8.372 8.372 8.067 0.305 RESID 29 (K): N 121.905 121.905 123.124 -1.219 RESID 29 (K): HA 4.331 4.331 4.601 -0.270 RESID 29 (K): CA 56.353 56.353 56.680 -0.327 RESID 29 (K): CB 33.347 33.347 34.150 -0.803 RESID 29 (K): H 8.027 8.027 8.385 -0.358 RESID 30 (K): N 122.663 122.663 122.856 -0.193 RESID 30 (K): HA 4.294 4.294 4.484 -0.190 RESID 30 (K): CA 56.214 56.214 56.758 -0.544 RESID 30 (K): CB 33.171 33.171 33.133 0.038 RESID 30 (K): H 8.223 8.223 8.551 -0.328 RESID 31 (R): N 123.469 123.469 125.136 -1.667 RESID 31 (R): HA 4.355 4.355 4.579 -0.224 RESID 31 (R): CA 56.295 56.295 55.392 0.903 RESID 31 (R): CB 31.854 31.854 31.633 0.222 RESID 31 (R): H 8.404 8.404 8.701 -0.297 RESID 32 (V): N 122.456 122.456 119.539 2.917 RESID 32 (V): HA 4.243 4.243 5.093 -0.850 RESID 32 (V): CA 62.316 62.316 61.224 1.092 RESID 32 (V): CB 32.863 32.863 34.624 -1.761 RESID 32 (V): H 8.214 8.214 8.620 -0.406 RESID 33 (A): N 127.685 127.685 124.139 3.546 RESID 33 (A): HA 4.302 4.302 4.703 -0.401 RESID 33 (A): CA 52.617 52.617 51.939 0.678 RESID 33 (A): CB 19.308 19.308 20.639 -1.331 RESID 33 (A): H 8.374 8.374 8.383 -0.009 RESID 34 (R): N 119.922 119.922 120.861 -0.939 RESID 34 (R): HA 4.323 4.323 4.545 -0.222 RESID 34 (R): CA 56.820 56.820 56.957 -0.137 RESID 34 (R): CB 30.160 30.160 30.948 -0.788 RESID 34 (R): H 8.652 8.652 8.570 0.082 RESID 35 (S): N 116.881 116.881 118.157 -1.276 RESID 35 (S): HA 4.543 4.543 4.513 0.030 RESID 35 (S): CA 58.440 58.440 58.607 -0.167 RESID 35 (S): CB 64.094 64.094 63.389 0.705 RESID 35 (S): H 8.359 8.359 8.301 0.058 RESID 36 (L): N 124.595 124.595 123.625 0.970 RESID 36 (L): HA 4.373 4.373 5.153 -0.780 RESID 36 (L): CA 55.594 55.594 54.609 0.985 RESID 36 (L): CB 42.278 42.278 44.421 -2.143 RESID 36 (L): H 8.546 8.546 8.364 0.182 RESID 37 (D): N 119.422 119.422 123.105 -3.683 RESID 37 (D): HA 4.592 4.592 5.185 -0.593 RESID 37 (D): CA 54.308 54.308 53.833 0.475 RESID 37 (D): CB 41.182 41.182 43.507 -2.325 RESID 37 (D): H 8.186 8.186 9.149 -0.963 RESID 38 (S): N 116.413 116.413 116.801 -0.388 RESID 38 (S): HA 4.450 4.450 4.744 -0.294 RESID 38 (S): CA 58.499 58.499 57.745 0.755 RESID 38 (S): CB 63.818 63.818 64.023 -0.205 RESID 38 (S): H 8.177 8.177 8.525 -0.348 RESID 39 (K): N 123.095 123.095 122.651 0.444 RESID 39 (K): HA 4.337 4.337 4.714 -0.377 RESID 39 (K): CA 56.679 56.679 55.139 1.540 RESID 39 (K): CB 32.232 32.232 33.439 -1.207 RESID 39 (K): H 8.379 8.379 8.357 0.022 RESID 40 (V): N 122.475 122.475 116.716 5.759 RESID 40 (V): HA 4.388 4.388 4.332 0.056 RESID 40 (V): CA 60.161 60.161 60.218 -0.056 RESID 40 (V): CB 32.615 32.615 32.745 -0.130 RESID 40 (V): H 8.069 8.069 8.316 -0.247 RESID 41 (P): HA 4.421 4.421 4.568 -0.147 RESID 41 (P): CA 62.758 62.758 63.124 -0.366 RESID 41 (P): CB 32.307 32.307 30.936 1.371 RESID 42 (Q): N 121.230 121.230 122.488 -1.258 RESID 42 (Q): HA 4.279 4.279 4.418 -0.139 RESID 42 (Q): CA 56.028 56.028 55.396 0.632 RESID 42 (Q): CB 29.719 29.719 30.395 -0.676 RESID 42 (Q): H 8.482 8.482 8.546 -0.064 RESID 43 (Q): N 121.831 121.831 122.849 -1.018 RESID 43 (Q): HA 4.389 4.389 4.562 -0.173 RESID 43 (Q): CA 55.924 55.924 55.518 0.406 RESID 43 (Q): CB 29.529 29.529 30.395 -0.866 RESID 43 (Q): H 8.506 8.506 8.663 -0.157 RESID 44 (T): N 116.251 116.251 115.816 0.435 RESID 44 (T): HA 4.302 4.302 4.657 -0.355 RESID 44 (T): CA 61.922 61.922 62.438 -0.516 RESID 44 (T): CB 69.811 69.811 69.956 -0.145 RESID 44 (T): H 8.231 8.231 8.284 -0.053 RESID 45 (L): N 125.046 125.046 126.052 -1.006 RESID 45 (L): HA 4.498 4.498 4.510 -0.012 RESID 45 (L): CA 55.107 55.107 55.195 -0.088 RESID 45 (L): CB 42.812 42.812 43.611 -0.799 RESID 45 (L): H 8.257 8.257 8.547 -0.290 RESID 46 (R): N 120.522 120.522 123.975 -3.453 RESID 46 (R): HA 4.233 4.233 4.899 -0.666 RESID 46 (R): CA 56.464 56.464 55.339 1.125 RESID 46 (R): CB 29.971 29.971 31.604 -1.633 RESID 46 (R): H 8.007 8.007 8.414 -0.407 RESID 47 (R): N 121.010 121.010 121.156 -0.146 RESID 47 (R): H 8.324 8.324 8.508 -0.184 RESID 48 (G): CA 45.340 45.340 45.066 0.274 RESID 49 (D): N 120.513 120.513 121.336 -0.823 RESID 49 (D): HA 4.619 4.619 5.023 -0.404 RESID 49 (D): CA 54.330 54.330 53.474 0.856 RESID 49 (D): CB 41.163 41.163 43.269 -2.106 RESID 49 (D): H 8.225 8.225 8.898 -0.673 RESID 50 (V): N 119.718 119.718 117.771 1.947 RESID 50 (V): HA 4.072 4.072 4.834 -0.762 RESID 50 (V): CA 62.402 62.402 61.004 1.398 RESID 50 (V): CB 32.794 32.794 35.466 -2.672 RESID 50 (V): H 8.024 8.024 8.453 -0.429 RESID 51 (L): N 125.249 125.249 125.124 0.125 RESID 51 (L): HA 4.346 4.346 4.568 -0.222 RESID 51 (L): CA 55.370 55.370 55.131 0.239 RESID 51 (L): CB 42.379 42.379 43.936 -1.557 RESID 51 (L): H 8.305 8.305 8.539 -0.234 RESID 52 (M): HA 4.458 4.458 4.784 -0.326 RESID 52 (M): CA 55.417 55.417 55.688 -0.271 RESID 52 (M): CB 32.264 32.264 32.465 -0.201 RESID 53 (Q): N 121.447 121.447 119.545 1.902 RESID 53 (Q): HA 4.307 4.307 4.405 -0.098 RESID 53 (Q): CA 56.214 56.214 56.177 0.037 RESID 53 (Q): CB 29.697 29.697 30.578 -0.881 RESID 53 (Q): H 8.373 8.373 7.642 0.731 RESID 54 (G): N 110.484 110.484 109.407 1.077 RESID 54 (G): CA 45.250 45.250 45.282 -0.032 RESID 54 (G): H 8.456 8.456 8.613 -0.157 RESID 55 (A): N 123.673 123.673 122.030 1.643 RESID 55 (A): HA 4.307 4.307 4.446 -0.139 RESID 55 (A): C 177.397 177.397 175.712 1.685 RESID 55 (A): CA 52.617 52.617 52.347 0.270 RESID 55 (A): CB 19.308 19.308 20.301 -0.993 RESID 55 (A): H 8.113 8.113 8.329 -0.216 RESID 56 (A): N 123.295 123.295 125.044 -1.749 RESID 56 (A): HA 4.303 4.303 4.871 -0.568 RESID 56 (A): C 177.446 177.446 175.396 2.050 RESID 56 (A): CA 52.433 52.433 52.273 0.160 RESID 56 (A): CB 19.308 19.308 20.384 -1.076 RESID 56 (A): H 8.297 8.297 8.075 0.222 RESID 57 (S): N 116.534 116.534 115.022 1.512 RESID 57 (S): HA 4.737 4.737 4.784 -0.047 RESID 57 (S): CA 56.332 56.332 57.596 -1.264 RESID 57 (S): CB 63.567 63.567 63.100 0.467 RESID 57 (S): H 8.258 8.258 8.632 -0.374 RESID 58 (P): HA 4.402 4.402 4.774 -0.372 RESID 58 (P): C 176.874 176.874 175.915 0.959 RESID 58 (P): CA 63.357 63.357 63.359 -0.002 RESID 58 (P): CB 32.035 32.035 32.947 -0.912 RESID 59 (E): N 120.545 120.545 120.598 -0.053 RESID 59 (E): HA 4.236 4.236 4.928 -0.692 RESID 59 (E): C 176.383 176.383 174.616 1.767 RESID 59 (E): CA 56.575 56.575 55.501 1.074 RESID 59 (E): CB 30.103 30.103 31.683 -1.580 RESID 59 (E): H 8.556 8.556 8.662 -0.106 RESID 60 (L): N 122.946 122.946 120.061 2.885 RESID 60 (L): HA 4.444 4.444 4.637 -0.193 RESID 60 (L): C 177.201 177.201 174.593 2.608 RESID 60 (L): CA 55.120 55.120 54.611 0.509 RESID 60 (L): CB 42.288 42.288 43.325 -1.037 RESID 60 (L): H 8.205 8.205 8.294 -0.089 RESID 61 (T): N 115.168 115.168 116.302 -1.134 RESID 61 (T): HA 4.380 4.380 4.798 -0.418 RESID 61 (T): C 174.201 174.201 172.968 1.233 RESID 61 (T): CA 61.792 61.792 62.064 -0.272 RESID 61 (T): CB 69.770 69.770 69.643 0.127 RESID 61 (T): H 8.149 8.149 8.437 -0.288 RESID 62 (V): N 121.650 121.650 123.409 -1.759 RESID 62 (V): HA 4.319 4.319 4.289 0.030 RESID 62 (V): C 175.921 175.921 173.715 2.206 RESID 62 (V): CA 61.709 61.709 61.606 0.103 RESID 62 (V): CB 33.355 33.355 33.517 -0.162 RESID 62 (V): H 8.091 8.091 8.231 -0.140 RESID 63 (S): N 120.076 120.076 119.135 0.941 RESID 63 (S): HA 4.542 4.542 4.817 -0.275 RESID 63 (S): C 174.254 174.254 173.268 0.986 RESID 63 (S): CA 58.375 58.375 57.243 1.132 RESID 63 (S): CB 64.196 64.196 66.022 -1.826 RESID 63 (S): H 8.524 8.524 8.206 0.318 RESID 64 (G): N 109.912 109.912 107.977 1.935 RESID 64 (G): CA 45.384 45.384 45.984 -0.600 RESID 64 (G): H 8.255 8.255 8.534 -0.279 RESID 65 (T): N 114.200 114.200 115.855 -1.655 RESID 65 (T): HA 4.929 4.929 5.072 -0.143 RESID 65 (T): CA 60.826 60.826 61.456 -0.630 RESID 65 (T): CB 71.805 71.805 72.432 -0.627 RESID 65 (T): H 8.468 8.468 7.966 0.502 RESID 66 (L): N 122.673 122.673 123.334 -0.661 RESID 66 (L): HA 4.921 4.921 4.824 0.097 RESID 66 (L): C 174.364 174.364 174.532 -0.168 RESID 66 (L): CA 53.410 53.410 54.333 -0.923 RESID 66 (L): CB 44.450 44.450 46.042 -1.592 RESID 66 (L): H 9.054 9.054 8.900 0.154 RESID 67 (L): N 124.219 124.219 126.496 -2.277 RESID 67 (L): HA 5.208 5.208 4.820 0.388 RESID 67 (L): C 177.107 177.107 176.070 1.037 RESID 67 (L): CA 53.773 53.773 54.181 -0.408 RESID 67 (L): CB 42.206 42.206 41.233 0.973 RESID 67 (L): H 8.927 8.927 8.977 -0.050 RESID 68 (V): N 121.113 121.113 125.008 -3.895 RESID 68 (V): HA 4.856 4.856 4.328 0.528 RESID 68 (V): C 174.079 174.079 174.399 -0.320 RESID 68 (V): CA 59.858 59.858 60.065 -0.207 RESID 68 (V): CB 35.015 35.015 34.352 0.663 RESID 68 (V): H 9.345 9.345 8.974 0.371 RESID 69 (E): N 127.682 127.682 130.507 -2.825 RESID 69 (E): HA 4.899 4.899 4.699 0.200 RESID 69 (E): C 173.485 173.485 174.804 -1.319 RESID 69 (E): CA 55.347 55.347 55.912 -0.565 RESID 69 (E): CB 28.971 28.971 28.674 0.297 RESID 69 (E): H 8.110 8.110 8.623 -0.513 RESID 70 (A): N 130.042 130.042 128.128 1.914 RESID 70 (A): HA 4.564 4.564 4.490 0.074 RESID 70 (A): C 174.853 174.853 174.929 -0.076 RESID 70 (A): CA 51.704 51.704 51.218 0.486 RESID 70 (A): CB 21.431 21.431 21.201 0.230 RESID 70 (A): H 7.991 7.991 7.715 0.276 RESID 71 (D): N 117.021 117.021 119.196 -2.175 RESID 71 (D): HA 4.580 4.580 4.568 0.012 RESID 71 (D): C 175.160 175.160 176.730 -1.570 RESID 71 (D): CA 53.043 53.043 53.725 -0.682 RESID 71 (D): CB 40.922 40.922 41.835 -0.913 RESID 71 (D): H 8.025 8.025 8.140 -0.115 RESID 72 (D): N 119.867 119.867 119.128 0.739 RESID 72 (D): HA 4.123 4.123 3.762 0.361 RESID 72 (D): C 177.598 177.598 177.360 0.238 RESID 72 (D): CA 58.457 58.457 57.351 1.106 RESID 72 (D): CB 39.989 39.989 40.572 -0.584 RESID 72 (D): H 8.644 8.644 8.689 -0.045 RESID 73 (A): N 120.735 120.735 120.847 -0.112 RESID 73 (A): HA 3.952 3.952 4.018 -0.066 RESID 73 (A): C 181.711 181.711 179.918 1.793 RESID 73 (A): CA 55.357 55.357 54.815 0.542 RESID 73 (A): CB 17.821 17.821 18.494 -0.673 RESID 73 (A): H 8.212 8.212 7.883 0.329 RESID 74 (S): N 116.971 116.971 114.170 2.801 RESID 74 (S): HA 4.207 4.207 4.153 0.054 RESID 74 (S): C 176.918 176.918 176.331 0.587 RESID 74 (S): CA 61.632 61.632 60.539 1.093 RESID 74 (S): CB 62.233 62.233 63.250 -1.017 RESID 74 (S): H 8.376 8.376 8.332 0.044 RESID 75 (A): N 124.844 124.844 125.000 -0.156 RESID 75 (A): HA 3.822 3.822 3.876 -0.054 RESID 75 (A): C 179.160 179.160 178.969 0.191 RESID 75 (A): CA 55.301 55.301 55.305 -0.004 RESID 75 (A): CB 18.512 18.512 17.981 0.531 RESID 75 (A): H 9.121 9.121 7.891 1.230 RESID 76 (K): N 117.821 117.821 117.974 -0.153 RESID 76 (K): HA 3.805 3.805 3.960 -0.155 RESID 76 (K): C 179.175 179.175 178.633 0.542 RESID 76 (K): CA 60.138 60.138 59.140 0.998 RESID 76 (K): CB 32.362 32.362 31.848 0.514 RESID 76 (K): H 8.306 8.306 7.644 0.662 RESID 77 (A): N 122.703 122.703 121.278 1.425 RESID 77 (A): HA 4.190 4.190 4.139 0.051 RESID 77 (A): C 180.868 180.868 179.554 1.314 RESID 77 (A): CA 55.152 55.152 54.590 0.562 RESID 77 (A): CB 17.832 17.832 18.269 -0.437 RESID 77 (A): H 7.584 7.584 7.529 0.055 RESID 78 (L): N 120.574 120.574 118.575 1.999 RESID 78 (L): HA 4.036 4.036 4.042 -0.006 RESID 78 (L): C 178.870 178.870 178.953 -0.083 RESID 78 (L): CA 57.888 57.888 56.855 1.032 RESID 78 (L): CB 42.479 42.479 42.000 0.479 RESID 78 (L): H 8.338 8.338 7.779 0.559 RESID 79 (A): N 121.156 121.156 121.469 -0.313 RESID 79 (A): HA 3.895 3.895 4.137 -0.242 RESID 79 (A): C 179.393 179.393 178.972 0.421 RESID 79 (A): CA 55.760 55.760 55.204 0.556 RESID 79 (A): CB 17.256 17.256 18.373 -1.117 RESID 79 (A): H 8.491 8.491 8.180 0.311 RESID 80 (T): N 114.097 114.097 112.064 2.033 RESID 80 (T): HA 4.048 4.048 4.270 -0.222 RESID 80 (T): C 177.034 177.034 176.176 0.858 RESID 80 (T): CA 66.139 66.139 65.499 0.640 RESID 80 (T): CB 69.243 69.243 68.968 0.275 RESID 80 (T): H 8.111 8.111 7.698 0.413 RESID 81 (R): N 121.321 121.321 119.904 1.417 RESID 81 (R): HA 3.943 3.943 4.154 -0.211 RESID 81 (R): C 177.546 177.546 178.067 -0.521 RESID 81 (R): CA 59.040 59.040 58.393 0.647 RESID 81 (R): CB 30.723 30.723 30.342 0.381 RESID 81 (R): H 7.893 7.893 7.438 0.455 RESID 82 (H): N 113.320 113.320 114.512 -1.192 RESID 82 (H): HA 4.709 4.709 4.561 0.148 RESID 82 (H): C 174.918 174.918 176.354 -1.436 RESID 82 (H): CA 56.162 56.162 57.025 -0.863 RESID 82 (H): CB 31.508 31.508 30.356 1.152 RESID 82 (H): H 7.684 7.684 7.924 -0.240 RESID 83 (G): N 109.763 109.763 106.796 2.967 RESID 83 (G): C 174.866 174.866 174.055 0.811 RESID 83 (G): CA 47.277 47.277 44.964 2.313 RESID 83 (G): H 7.707 7.707 7.745 -0.038 RESID 84 (L): N 119.225 119.225 119.295 -0.070 RESID 84 (L): HA 4.834 4.834 4.540 0.294 RESID 84 (L): C 174.880 174.880 176.297 -1.417 RESID 84 (L): CA 52.869 52.869 54.082 -1.213 RESID 84 (L): CB 45.083 45.083 42.658 2.425 RESID 84 (L): H 8.672 8.672 7.314 1.358 RESID 85 (N): N 117.042 117.042 117.124 -0.082 RESID 85 (N): HA 5.168 5.168 4.910 0.258 RESID 85 (N): C 175.212 175.212 174.105 1.107 RESID 85 (N): CA 51.858 51.858 52.017 -0.159 RESID 85 (N): CB 40.882 40.882 40.573 0.309 RESID 85 (N): H 8.955 8.955 8.393 0.562 RESID 86 (F): N 126.957 126.957 126.818 0.139 RESID 86 (F): HA 4.441 4.441 4.455 -0.014 RESID 86 (F): C 173.744 173.744 174.801 -1.057 RESID 86 (F): CA 58.606 58.606 58.645 -0.039 RESID 86 (F): CB 39.064 39.064 39.355 -0.291 RESID 86 (F): H 9.221 9.221 8.984 0.237 RESID 87 (K): N 129.305 129.305 128.040 1.265 RESID 87 (K): HA 4.351 4.351 4.146 0.205 RESID 87 (K): C 175.203 175.203 175.787 -0.584 RESID 87 (K): CA 56.697 56.697 56.616 0.081 RESID 87 (K): CB 33.574 33.574 33.675 -0.101 RESID 87 (K): H 8.397 8.397 8.548 -0.151 RESID 88 (Q): N 110.785 110.785 114.326 -3.541 RESID 88 (Q): HA 4.391 4.391 4.209 0.182 RESID 88 (Q): C 185.308 185.308 173.522 11.786 RESID 88 (Q): CA 54.753 54.753 54.550 0.203 RESID 88 (Q): H 6.855 6.855 7.927 -1.072 RESID 89 (S): N 113.927 113.927 115.149 -1.222 RESID 89 (S): HA 5.298 5.298 5.299 -0.001 RESID 89 (S): C 173.757 173.757 174.058 -0.301 RESID 89 (S): CA 56.776 56.776 56.885 -0.109 RESID 89 (S): CB 67.417 67.417 65.663 1.754 RESID 89 (S): H 8.718 8.718 8.412 0.306 RESID 90 (S): N 114.246 114.246 117.065 -2.819 RESID 90 (S): HA 4.597 4.597 4.697 -0.100 RESID 90 (S): CA 58.356 58.356 58.027 0.329 RESID 90 (S): CB 63.952 63.952 63.292 0.659 RESID 90 (S): H 8.479 8.479 8.432 0.047 RESID 91 (G): N 116.101 116.101 108.518 7.583 RESID 91 (G): C 174.853 174.853 174.961 -0.108 RESID 91 (G): CA 47.155 47.155 45.300 1.855 RESID 91 (G): H 8.490 8.490 8.213 0.277 RESID 92 (G): N 107.199 107.199 108.101 -0.902 RESID 92 (G): CA 44.666 44.666 45.117 -0.451 RESID 92 (G): H 8.914 8.914 8.264 0.650 RESID 93 (I): N 118.958 118.958 115.575 3.383 RESID 93 (I): HA 4.738 4.738 5.002 -0.264 RESID 93 (I): C 175.050 175.050 173.584 1.466 RESID 93 (I): CA 58.535 58.535 59.947 -1.412 RESID 93 (I): CB 38.109 38.109 41.003 -2.894 RESID 93 (I): H 7.540 7.540 7.559 -0.019 RESID 94 (A): N 131.032 131.032 128.663 2.369 RESID 94 (A): HA 4.728 4.728 5.280 -0.552 RESID 94 (A): C 174.512 174.512 177.453 -2.941 RESID 94 (A): CA 50.438 50.438 50.255 0.183 RESID 94 (A): CB 21.812 21.812 20.331 1.481 RESID 94 (A): H 9.561 9.561 9.193 0.368 RESID 95 (L): N 123.066 123.066 123.849 -0.783 RESID 95 (L): HA 4.963 4.963 4.739 0.225 RESID 95 (L): C 174.922 174.922 175.895 -0.973 RESID 95 (L): CA 54.515 54.515 54.295 0.220 RESID 95 (L): CB 43.205 43.205 40.383 2.822 RESID 95 (L): H 8.641 8.641 8.373 0.268 RESID 96 (L): N 124.843 124.843 124.930 -0.087 RESID 96 (L): HA 5.171 5.171 4.854 0.317 RESID 96 (L): C 175.059 175.059 177.066 -2.007 RESID 96 (L): CA 52.639 52.639 53.977 -1.338 RESID 96 (L): CB 44.269 44.269 42.715 1.554 RESID 96 (L): H 9.235 9.235 8.750 0.485 RESID 97 (E): N 121.306 121.306 121.301 0.005 RESID 97 (E): HA 4.859 4.859 4.654 0.205 RESID 97 (E): C 175.343 175.343 175.447 -0.104 RESID 97 (E): CA 55.091 55.091 54.975 0.116 RESID 97 (E): CB 33.415 33.415 31.153 2.262 RESID 97 (E): H 9.113 9.113 8.578 0.535 RESID 98 (A): N 126.658 126.658 128.534 -1.876 RESID 98 (A): HA 4.774 4.774 4.371 0.403 RESID 98 (A): C 176.880 176.880 177.404 -0.524 RESID 98 (A): CA 50.595 50.595 51.396 -0.801 RESID 98 (A): CB 21.383 21.383 19.620 1.763 RESID 98 (A): H 8.731 8.731 8.640 0.091 RESID 99 (K): N 121.674 121.674 122.893 -1.219 RESID 99 (K): H 8.636 8.636 8.238 0.398 RESID 100 (P): HA 4.462 4.462 4.244 0.218 RESID 100 (P): CA 63.488 63.488 63.799 -0.311 RESID 100 (P): CB 32.186 32.186 30.737 1.449 RESID 101 (G): N 110.695 110.695 114.174 -3.479 RESID 101 (G): C 174.676 174.676 174.461 0.215 RESID 101 (G): CA 45.183 45.183 44.866 0.317 RESID 101 (G): H 8.709 8.709 8.289 0.420 RESID 102 (T): N 116.771 116.771 118.895 -2.124 RESID 102 (T): HA 4.134 4.134 4.380 -0.246 RESID 102 (T): CA 62.998 62.998 63.102 -0.104 RESID 102 (T): CB 69.736 69.736 69.662 0.074 RESID 102 (T): H 7.652 7.652 7.607 0.045 RESID 103 (D): N 125.950 125.950 127.480 -1.530 RESID 103 (D): HA 4.704 4.704 4.759 -0.055 RESID 103 (D): C 175.907 175.907 177.362 -1.455 RESID 103 (D): CA 52.747 52.747 54.111 -1.365 RESID 103 (D): CB 39.987 39.987 39.169 0.819 RESID 103 (D): H 8.849 8.849 8.785 0.064 RESID 104 (L): N 127.195 127.195 120.082 7.113 RESID 104 (L): HA 3.871 3.871 3.893 -0.022 RESID 104 (L): C 178.528 178.528 177.993 0.535 RESID 104 (L): CA 57.428 57.428 58.283 -0.855 RESID 104 (L): CB 42.182 42.182 41.505 0.677 RESID 104 (L): H 8.464 8.464 7.564 0.900 RESID 105 (N): N 116.748 116.748 116.512 0.236 RESID 105 (N): HA 4.337 4.337 4.371 -0.034 RESID 105 (N): C 177.999 177.999 176.148 1.851 RESID 105 (N): CA 56.542 56.542 55.575 0.967 RESID 105 (N): CB 38.225 38.225 37.685 0.540 RESID 105 (N): H 8.225 8.225 8.573 -0.348 RESID 106 (A): N 123.704 123.704 121.117 2.587 RESID 106 (A): HA 4.086 4.086 4.295 -0.209 RESID 106 (A): C 181.021 181.021 179.662 1.359 RESID 106 (A): CA 54.884 54.884 53.899 0.985 RESID 106 (A): CB 17.983 17.983 19.410 -1.427 RESID 106 (A): H 7.810 7.810 7.540 0.270 RESID 107 (I): N 118.676 118.676 120.375 -1.699 RESID 107 (I): HA 3.654 3.654 3.417 0.237 RESID 107 (I): C 177.324 177.324 177.918 -0.594 RESID 107 (I): CA 63.835 63.835 64.921 -1.086 RESID 107 (I): CB 37.607 37.607 37.182 0.425 RESID 107 (I): H 7.582 7.582 7.756 -0.174 RESID 108 (A): N 122.550 122.550 121.624 0.926 RESID 108 (A): HA 3.801 3.801 3.882 -0.081 RESID 108 (A): CA 56.078 56.078 54.888 1.190 RESID 108 (A): CB 17.937 17.937 17.652 0.285 RESID 108 (A): H 8.551 8.551 7.768 0.783 RESID 109 (T): N 113.975 113.975 111.735 2.240 RESID 109 (T): HA 3.806 3.806 4.007 -0.201 RESID 109 (T): C 176.632 176.632 176.103 0.529 RESID 109 (T): CA 67.362 67.362 65.855 1.507 RESID 109 (T): CB 68.554 68.554 68.653 -0.099 RESID 109 (T): H 8.197 8.197 8.123 0.074 RESID 110 (K): N 123.603 123.603 119.994 3.609 RESID 110 (K): HA 4.077 4.077 4.229 -0.152 RESID 110 (K): C 179.640 179.640 179.184 0.456 RESID 110 (K): CA 59.365 59.365 57.878 1.487 RESID 110 (K): CB 32.071 32.071 32.144 -0.073 RESID 110 (K): H 7.656 7.656 7.920 -0.264 RESID 111 (L): N 120.492 120.492 120.300 0.192 RESID 111 (L): HA 3.857 3.857 4.094 -0.237 RESID 111 (L): C 179.289 179.289 179.106 0.183 RESID 111 (L): CA 58.115 58.115 57.879 0.236 RESID 111 (L): CB 41.115 41.115 41.651 -0.536 RESID 111 (L): H 8.441 8.441 7.645 0.796 RESID 112 (K): N 120.305 120.305 118.955 1.350 RESID 112 (K): HA 4.441 4.441 4.333 0.108 RESID 112 (K): C 181.574 181.574 178.946 2.628 RESID 112 (K): CA 59.611 59.611 58.812 0.799 RESID 112 (K): CB 32.293 32.293 32.027 0.266 RESID 112 (K): H 8.452 8.452 8.053 0.399 RESID 113 (S): N 116.992 116.992 113.184 3.808 RESID 113 (S): HA 4.389 4.389 4.251 0.138 RESID 113 (S): C 175.200 175.200 175.830 -0.630 RESID 113 (S): CA 61.260 61.260 60.934 0.326 RESID 113 (S): CB 62.863 62.863 62.822 0.041 RESID 113 (S): H 7.995 7.995 7.819 0.176 RESID 114 (E): N 120.677 120.677 118.471 2.206 RESID 114 (E): HA 4.431 4.431 4.389 0.042 RESID 114 (E): C 176.506 176.506 176.752 -0.246 RESID 114 (E): CA 56.312 56.312 56.748 -0.437 RESID 114 (E): CB 29.397 29.397 30.505 -1.108 RESID 114 (E): H 7.577 7.577 7.794 -0.217 RESID 115 (G): N 107.383 107.383 106.915 0.468 RESID 115 (G): C 174.019 174.019 174.091 -0.072 RESID 115 (G): CA 45.498 45.498 44.681 0.817 RESID 115 (G): H 7.947 7.947 7.473 0.474 RESID 116 (V): N 121.389 121.389 119.911 1.478 RESID 116 (V): HA 4.132 4.132 4.143 -0.011 RESID 116 (V): C 175.092 175.092 175.114 -0.022 RESID 116 (V): CA 61.077 61.077 61.180 -0.103 RESID 116 (V): CB 33.043 33.043 32.835 0.208 RESID 116 (V): H 7.704 7.704 7.469 0.235 RESID 117 (N): N 125.670 125.670 124.974 0.696 RESID 117 (N): HA 4.794 4.794 5.017 -0.223 RESID 117 (N): C 173.847 173.847 173.879 -0.032 RESID 117 (N): CA 53.204 53.204 52.443 0.761 RESID 117 (N): CB 38.001 38.001 38.810 -0.809 RESID 117 (N): H 9.161 9.161 8.489 0.672 RESID 118 (V): N 121.648 121.648 118.552 3.096 RESID 118 (V): HA 5.273 5.273 5.132 0.141 RESID 118 (V): C 173.553 173.553 174.821 -1.268 RESID 118 (V): CA 58.505 58.505 58.807 -0.302 RESID 118 (V): CB 35.089 35.089 34.884 0.205 RESID 118 (V): H 7.811 7.811 8.192 -0.381 RESID 119 (Q): N 124.298 124.298 120.761 3.537 RESID 119 (Q): HA 4.653 4.653 4.670 -0.017 RESID 119 (Q): C 174.263 174.263 174.805 -0.542 RESID 119 (Q): CA 54.243 54.243 54.162 0.081 RESID 119 (Q): CB 32.526 32.526 32.652 -0.126 RESID 119 (Q): H 8.746 8.746 8.276 0.470 RESID 120 (I): N 122.997 122.997 126.807 -3.810 RESID 120 (I): HA 4.448 4.448 4.192 0.256 RESID 120 (I): C 175.616 175.616 176.107 -0.491 RESID 120 (I): CA 60.957 60.957 60.369 0.588 RESID 120 (I): CB 39.930 39.930 35.760 4.170 RESID 120 (I): H 8.670 8.670 8.609 0.061 RESID 121 (E): N 128.460 128.460 128.521 -0.061 RESID 121 (E): HA 4.495 4.495 4.571 -0.076 RESID 121 (E): C 175.490 175.490 174.541 0.949 RESID 121 (E): CA 55.649 55.649 54.801 0.848 RESID 121 (E): CB 31.190 31.190 32.513 -1.323 RESID 121 (E): H 8.641 8.641 8.383 0.258 RESID 122 (L): N 126.756 126.756 120.379 6.377 RESID 122 (L): HA 4.579 4.579 4.672 -0.093 RESID 122 (L): C 177.291 177.291 176.675 0.616 RESID 122 (L): CA 54.512 54.512 53.761 0.751 RESID 122 (L): CB 42.422 42.422 44.189 -1.767 RESID 122 (L): H 8.642 8.642 8.351 0.291 RESID 123 (S): N 117.273 117.273 118.050 -0.777 RESID 123 (S): HA 4.430 4.430 4.598 -0.168 RESID 123 (S): C 175.066 175.066 174.528 0.538 RESID 123 (S): CA 58.499 58.499 57.981 0.518 RESID 123 (S): CB 63.946 63.946 62.600 1.346 RESID 123 (S): H 8.496 8.496 8.586 -0.090 RESID 124 (G): N 111.280 111.280 108.769 2.511 RESID 124 (G): C 174.099 174.099 173.928 0.171 RESID 124 (G): CA 45.379 45.379 46.150 -0.771 RESID 124 (G): H 8.566 8.566 7.744 0.822 RESID 125 (A): N 123.586 123.586 123.507 0.079 RESID 125 (A): HA 4.307 4.307 4.579 -0.272 RESID 125 (A): C 177.915 177.915 177.306 0.609 RESID 125 (A): CA 52.617 52.617 51.822 0.795 RESID 125 (A): CB 19.308 19.308 17.560 1.748 RESID 125 (A): H 8.158 8.158 8.101 0.057 RESID 126 (E): N 120.076 120.076 119.149 0.927 RESID 126 (E): HA 4.351 4.351 4.285 0.066 RESID 126 (E): C 176.544 176.544 176.177 0.367 RESID 126 (E): CA 56.883 56.883 55.462 1.421 RESID 126 (E): CB 30.610 30.610 30.200 0.411 RESID 126 (E): H 8.524 8.524 7.933 0.591 RESID 127 (Q): N 121.453 121.453 118.689 2.764 RESID 127 (Q): HA 4.307 4.307 4.595 -0.288 RESID 127 (Q): C 175.691 175.691 174.671 1.020 RESID 127 (Q): CA 55.580 55.580 54.730 0.850 RESID 127 (Q): CB 29.703 29.703 31.449 -1.746 RESID 127 (Q): H 8.356 8.356 8.551 -0.195 RESID 128 (Q): N 122.570 122.570 119.879 2.691 RESID 128 (Q): HA 4.585 4.585 4.656 -0.071 RESID 128 (Q): CA 53.744 53.744 53.785 -0.041 RESID 128 (Q): CB 28.864 28.864 29.302 -0.438 RESID 128 (Q): H 8.348 8.348 8.426 -0.078 RESID 129 (P): HA 4.401 4.401 4.469 -0.068 RESID 129 (P): C 175.988 175.988 176.864 -0.876 RESID 129 (P): CA 63.449 63.449 62.541 0.908 RESID 129 (P): CB 31.957 31.957 32.203 -0.246 N HA C CA CB H RESID 3 (S): 1.175 -0.041 1.749 0.730 -0.459 -0.061 RESID 4 (V): -2.547 -0.104 1.022 -0.255 0.378 -0.183 RESID 5 (T): -5.793 0.011 -1.042 0.299 1.587 -0.144 RESID 6 (M): 0.385 ----- ----- 1.115 0.592 -0.488 RESID 7 (D): ----- -0.471 ----- 1.927 -1.291 ----- RESID 8 (G): 7.859 ----- ----- 1.071 ----- 0.171 RESID 9 (K): 1.406 -0.543 ----- ----- ----- -0.579 RESID 10 (Q): 1.008 -0.274 ----- 0.291 -0.149 -0.614 RESID 11 (Y): 2.945 -1.130 ----- 0.296 2.571 0.673 RESID 12 (S): 2.355 -0.045 ----- -0.724 -0.444 0.323 RESID 13 (T): -6.664 0.082 ----- -0.962 2.161 -0.014 RESID 14 (I): -0.803 ----- ----- ----- ----- 0.999 RESID 15 (E): 3.857 ----- ----- ----- ----- -0.270 RESID 16 (V): 6.918 0.032 ----- 2.034 0.284 1.449 RESID 17 (N): 1.949 0.665 ----- -0.097 -0.555 0.590 RESID 18 (G): ----- ----- ----- ----- ----- 0.725 RESID 19 (Q): 0.593 ----- ----- ----- ----- 0.060 RESID 20 (T): 4.037 -0.036 ----- 2.960 -0.755 0.150 RESID 21 (Y): 6.185 -0.491 ----- -1.042 4.000 0.936 RESID 22 (L): -6.650 -0.515 ----- 2.046 0.082 0.362 RESID 24 (P): ----- -0.120 ----- 0.373 0.092 ----- RESID 25 (D): 1.976 -0.151 ----- 0.448 -0.564 -0.235 RESID 26 (N): ----- 0.046 ----- -0.300 -0.568 ----- RESID 27 (G): -0.716 ----- ----- 0.316 ----- -0.370 RESID 28 (S): -0.355 -0.060 ----- 2.235 -1.217 0.305 RESID 29 (K): -1.219 -0.270 ----- -0.327 -0.803 -0.358 RESID 30 (K): -0.193 -0.190 ----- -0.544 0.038 -0.328 RESID 31 (R): -1.667 -0.224 ----- 0.903 0.222 -0.297 RESID 32 (V): 2.917 -0.850 ----- 1.092 -1.761 -0.406 RESID 33 (A): 3.546 -0.401 ----- 0.678 -1.331 -0.009 RESID 34 (R): -0.939 -0.222 ----- -0.137 -0.788 0.082 RESID 35 (S): -1.276 0.030 ----- -0.167 0.705 0.058 RESID 36 (L): 0.970 -0.780 ----- 0.985 -2.143 0.182 RESID 37 (D): -3.683 -0.593 ----- 0.475 -2.325 -0.963 RESID 38 (S): -0.388 -0.294 ----- 0.755 -0.205 -0.348 RESID 39 (K): 0.444 -0.377 ----- 1.540 -1.207 0.022 RESID 40 (V): 5.759 0.056 ----- -0.056 -0.130 -0.247 RESID 41 (P): ----- -0.147 ----- -0.366 1.371 ----- RESID 42 (Q): -1.258 -0.139 ----- 0.632 -0.676 -0.064 RESID 43 (Q): -1.018 -0.173 ----- 0.406 -0.866 -0.157 RESID 44 (T): 0.435 -0.355 ----- -0.516 -0.145 -0.053 RESID 45 (L): -1.006 -0.012 ----- -0.088 -0.799 -0.290 RESID 46 (R): -3.453 -0.666 ----- 1.125 -1.633 -0.407 RESID 47 (R): -0.146 ----- ----- ----- ----- -0.184 RESID 48 (G): ----- ----- ----- 0.274 ----- ----- RESID 49 (D): -0.823 -0.404 ----- 0.856 -2.106 -0.673 RESID 50 (V): 1.947 -0.762 ----- 1.398 -2.672 -0.429 RESID 51 (L): 0.125 -0.222 ----- 0.239 -1.557 -0.234 RESID 52 (M): ----- -0.326 ----- -0.271 -0.201 ----- RESID 53 (Q): 1.902 -0.098 ----- 0.037 -0.881 0.731 RESID 54 (G): 1.077 ----- ----- -0.032 ----- -0.157 RESID 55 (A): 1.643 -0.139 1.685 0.270 -0.993 -0.216 RESID 56 (A): -1.749 -0.568 2.050 0.160 -1.076 0.222 RESID 57 (S): 1.512 -0.047 ----- -1.264 0.467 -0.374 RESID 58 (P): ----- -0.372 0.959 -0.002 -0.912 ----- RESID 59 (E): -0.053 -0.692 1.767 1.074 -1.580 -0.106 RESID 60 (L): 2.885 -0.193 2.608 0.509 -1.037 -0.089 RESID 61 (T): -1.134 -0.418 1.233 -0.272 0.127 -0.288 RESID 62 (V): -1.759 0.030 2.206 0.103 -0.162 -0.140 RESID 63 (S): 0.941 -0.275 0.986 1.132 -1.826 0.318 RESID 64 (G): 1.935 ----- ----- -0.600 ----- -0.279 RESID 65 (T): -1.655 -0.143 ----- -0.630 -0.627 0.502 RESID 66 (L): -0.661 0.097 -0.168 -0.923 -1.592 0.154 RESID 67 (L): -2.277 0.388 1.037 -0.408 0.973 -0.050 RESID 68 (V): -3.895 0.528 -0.320 -0.207 0.663 0.371 RESID 69 (E): -2.825 0.200 -1.319 -0.565 0.297 -0.513 RESID 70 (A): 1.914 0.074 -0.076 0.486 0.230 0.276 RESID 71 (D): -2.175 0.012 -1.570 -0.682 -0.913 -0.115 RESID 72 (D): 0.739 0.361 0.238 1.106 -0.584 -0.045 RESID 73 (A): -0.112 -0.066 1.793 0.542 -0.673 0.329 RESID 74 (S): 2.801 0.054 0.587 1.093 -1.017 0.044 RESID 75 (A): -0.156 -0.054 0.191 -0.004 0.531 1.230 RESID 76 (K): -0.153 -0.155 0.542 0.998 0.514 0.662 RESID 77 (A): 1.425 0.051 1.314 0.562 -0.437 0.055 RESID 78 (L): 1.999 -0.006 -0.083 1.032 0.479 0.559 RESID 79 (A): -0.313 -0.242 0.421 0.556 -1.117 0.311 RESID 80 (T): 2.033 -0.222 0.858 0.640 0.275 0.413 RESID 81 (R): 1.417 -0.211 -0.521 0.647 0.381 0.455 RESID 82 (H): -1.192 0.148 -1.436 -0.863 1.152 -0.240 RESID 83 (G): 2.967 ----- 0.811 2.313 ----- -0.038 RESID 84 (L): -0.070 0.294 -1.417 -1.213 2.425 1.358 RESID 85 (N): -0.082 0.258 1.107 -0.159 0.309 0.562 RESID 86 (F): 0.139 -0.014 -1.057 -0.039 -0.291 0.237 RESID 87 (K): 1.265 0.205 -0.584 0.081 -0.101 -0.151 RESID 88 (Q): -3.541 0.182 11.786 0.203 ----- -1.072 RESID 89 (S): -1.222 -0.001 -0.301 -0.109 1.754 0.306 RESID 90 (S): -2.819 -0.100 ----- 0.329 0.659 0.047 RESID 91 (G): 7.583 ----- -0.108 1.855 ----- 0.277 RESID 92 (G): -0.902 ----- ----- -0.451 ----- 0.650 RESID 93 (I): 3.383 -0.264 1.466 -1.412 -2.894 -0.019 RESID 94 (A): 2.369 -0.552 -2.941 0.183 1.481 0.368 RESID 95 (L): -0.783 0.225 -0.973 0.220 2.822 0.268 RESID 96 (L): -0.087 0.317 -2.007 -1.338 1.554 0.485 RESID 97 (E): 0.005 0.205 -0.104 0.116 2.262 0.535 RESID 98 (A): -1.876 0.403 -0.524 -0.801 1.763 0.091 RESID 99 (K): -1.219 ----- ----- ----- ----- 0.398 RESID 100 (P): ----- 0.218 ----- -0.311 1.449 ----- RESID 101 (G): -3.479 ----- 0.215 0.317 ----- 0.420 RESID 102 (T): -2.124 -0.246 ----- -0.104 0.074 0.045 RESID 103 (D): -1.530 -0.055 -1.455 -1.365 0.819 0.064 RESID 104 (L): 7.113 -0.022 0.535 -0.855 0.677 0.900 RESID 105 (N): 0.236 -0.034 1.851 0.967 0.540 -0.348 RESID 106 (A): 2.587 -0.209 1.359 0.985 -1.427 0.270 RESID 107 (I): -1.699 0.237 -0.594 -1.086 0.425 -0.174 RESID 108 (A): 0.926 -0.081 ----- 1.190 0.285 0.783 RESID 109 (T): 2.240 -0.201 0.529 1.507 -0.099 0.074 RESID 110 (K): 3.609 -0.152 0.456 1.487 -0.073 -0.264 RESID 111 (L): 0.192 -0.237 0.183 0.236 -0.536 0.796 RESID 112 (K): 1.350 0.108 2.628 0.799 0.266 0.399 RESID 113 (S): 3.808 0.138 -0.630 0.326 0.041 0.176 RESID 114 (E): 2.206 0.042 -0.246 -0.437 -1.108 -0.217 RESID 115 (G): 0.468 ----- -0.072 0.817 ----- 0.474 RESID 116 (V): 1.478 -0.011 -0.022 -0.103 0.208 0.235 RESID 117 (N): 0.696 -0.223 -0.032 0.761 -0.809 0.672 RESID 118 (V): 3.096 0.141 -1.268 -0.302 0.205 -0.381 RESID 119 (Q): 3.537 -0.017 -0.542 0.081 -0.126 0.470 RESID 120 (I): -3.810 0.256 -0.491 0.588 4.170 0.061 RESID 121 (E): -0.061 -0.076 0.949 0.848 -1.323 0.258 RESID 122 (L): 6.377 -0.093 0.616 0.751 -1.767 0.291 RESID 123 (S): -0.777 -0.168 0.538 0.518 1.346 -0.090 RESID 124 (G): 2.511 ----- 0.171 -0.771 ----- 0.822 RESID 125 (A): 0.079 -0.272 0.609 0.795 1.748 0.057 RESID 126 (E): 0.927 0.066 0.367 1.421 0.411 0.591 RESID 127 (Q): 2.764 -0.288 1.020 0.850 -1.746 -0.195 RESID 128 (Q): 2.691 -0.071 ----- -0.041 -0.438 -0.078 RESID 129 (P): ----- -0.068 -0.876 0.908 -0.246 ----- DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 117 Average Difference: -0.548 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 133 Average Difference: 0.086 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.815 ppm Count: 69 Average Difference: -0.403 +/- 1.782 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 120 Average Difference: -0.312 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 108 Average Difference: 0.086 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 118 Average Difference: -0.110 +/- 0.443 ppm