For BMRB entry 18346: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.506 -0.281 RESID 2 (A): CA 53.090 53.090 52.318 0.772 RESID 2 (A): CB 19.515 19.515 19.616 -0.101 RESID 3 (E): N 118.137 118.137 119.046 -0.909 RESID 3 (E): HA 4.145 4.145 4.412 -0.267 RESID 3 (E): CA 56.998 56.998 56.883 0.115 RESID 3 (E): CB 30.255 30.255 29.417 0.838 RESID 3 (E): H 8.544 8.544 8.677 -0.133 RESID 4 (A): N 122.826 122.826 122.667 0.159 RESID 4 (A): HA 4.322 4.322 4.806 -0.484 RESID 4 (A): CA 52.088 52.088 51.201 0.887 RESID 4 (A): CB 19.640 19.640 18.652 0.988 RESID 4 (A): H 7.966 7.966 7.753 0.213 RESID 5 (L): N 121.880 121.880 122.439 -0.559 RESID 5 (L): HA 4.640 4.640 4.299 0.341 RESID 5 (L): CA 53.103 53.103 54.233 -1.130 RESID 5 (L): CB 42.954 42.954 41.856 1.098 RESID 5 (L): H 7.974 7.974 7.887 0.087 RESID 6 (P): HA 4.260 4.260 4.493 -0.233 RESID 6 (P): CA 63.103 63.103 62.218 0.885 RESID 6 (P): CB 32.731 32.731 32.414 0.317 RESID 7 (L): N 119.980 119.980 122.433 -2.453 RESID 7 (L): HA 4.277 4.277 4.151 0.126 RESID 7 (L): CA 56.196 56.196 55.488 0.708 RESID 7 (L): CB 44.044 44.044 41.781 2.264 RESID 7 (L): H 7.929 7.929 8.339 -0.410 RESID 8 (Y): N 119.529 119.529 123.200 -3.671 RESID 8 (Y): HA 4.970 4.970 4.875 0.095 RESID 8 (Y): CA 55.908 55.908 55.174 0.734 RESID 8 (Y): CB 39.005 39.005 39.398 -0.393 RESID 8 (Y): H 8.357 8.357 8.817 -0.460 RESID 9 (Y): N 122.356 122.356 119.660 2.696 RESID 9 (Y): HA 4.432 4.432 4.660 -0.228 RESID 9 (Y): CA 58.389 58.389 57.472 0.917 RESID 9 (Y): CB 42.339 42.339 41.799 0.540 RESID 9 (Y): H 7.075 7.075 7.624 -0.549 RESID 10 (L): N 128.807 128.807 129.278 -0.471 RESID 10 (L): HA 4.961 4.961 4.969 -0.008 RESID 10 (L): CA 54.047 54.047 53.492 0.555 RESID 10 (L): CB 45.521 45.521 44.806 0.715 RESID 10 (L): H 7.798 7.798 8.148 -0.350 RESID 11 (Q): N 121.025 121.025 122.669 -1.644 RESID 11 (Q): HA 4.416 4.416 4.599 -0.183 RESID 11 (Q): CA 54.289 54.289 55.290 -1.001 RESID 11 (Q): CB 34.098 34.098 32.691 1.407 RESID 11 (Q): H 8.008 8.008 7.772 0.236 RESID 12 (I): N 125.160 125.160 126.441 -1.281 RESID 12 (I): HA 4.249 4.249 3.727 0.522 RESID 12 (I): CA 63.553 63.553 63.491 0.062 RESID 12 (I): CB 38.447 38.447 37.218 1.229 RESID 12 (I): H 9.732 9.732 9.176 0.556 RESID 13 (T): N 117.703 117.703 109.431 8.272 RESID 13 (T): HA 4.701 4.701 3.931 0.770 RESID 13 (T): CA 61.698 61.698 65.543 -3.845 RESID 13 (T): CB 69.497 69.497 68.205 1.292 RESID 13 (T): H 9.296 9.296 8.424 0.872 RESID 14 (G): N 110.292 110.292 106.854 3.438 RESID 14 (G): CA 46.544 46.544 44.124 2.420 RESID 14 (G): H 7.996 7.996 8.127 -0.131 RESID 15 (I): N 120.779 120.779 121.386 -0.607 RESID 15 (I): HA 5.676 5.676 5.589 0.087 RESID 15 (I): CA 60.444 60.444 60.160 0.284 RESID 15 (I): CB 44.301 44.301 42.162 2.139 RESID 15 (I): H 9.027 9.027 8.704 0.323 RESID 16 (T): N 117.111 117.111 119.388 -2.277 RESID 16 (T): HA 4.127 4.127 4.507 -0.380 RESID 16 (T): CA 60.966 60.966 60.450 0.516 RESID 16 (T): CB 67.596 67.596 69.831 -2.235 RESID 16 (T): H 8.638 8.638 8.962 -0.324 RESID 17 (S): N 111.373 111.373 114.354 -2.981 RESID 17 (S): HA 5.502 5.502 4.753 0.749 RESID 17 (S): CA 57.321 57.321 55.910 1.411 RESID 17 (S): CB 66.997 66.997 64.798 2.199 RESID 17 (S): H 8.606 8.606 8.135 0.471 RESID 18 (D): N 119.183 119.183 123.754 -4.571 RESID 18 (D): HA 3.403 3.403 3.683 -0.280 RESID 18 (D): CA 56.382 56.382 57.059 -0.677 RESID 18 (D): CB 39.421 39.421 40.859 -1.438 RESID 18 (D): H 9.272 9.272 7.902 1.370 RESID 19 (G): N 108.000 108.000 105.064 2.936 RESID 19 (G): CA 46.455 46.455 45.588 0.867 RESID 19 (G): H 7.880 7.880 7.540 0.340 RESID 20 (N): N 120.069 120.069 118.283 1.786 RESID 20 (N): HA 4.619 4.619 4.825 -0.206 RESID 20 (N): CA 52.236 52.236 51.733 0.503 RESID 20 (N): CB 36.085 36.085 39.188 -3.103 RESID 20 (N): H 6.957 6.957 7.417 -0.460 RESID 21 (D): N 117.270 117.270 119.817 -2.547 RESID 21 (D): HA 4.108 4.108 4.440 -0.332 RESID 21 (D): CA 55.822 55.822 55.660 0.162 RESID 21 (D): CB 39.251 39.251 39.807 -0.556 RESID 21 (D): H 7.859 7.859 7.922 -0.063 RESID 22 (F): N 105.457 105.457 112.194 -6.737 RESID 22 (F): HA 3.230 3.230 3.809 -0.579 RESID 22 (F): CA 59.664 59.664 58.832 0.832 RESID 22 (F): CB 36.228 36.228 35.893 0.335 RESID 22 (F): H 6.915 6.915 7.499 -0.584 RESID 23 (A): N 118.515 118.515 122.032 -3.517 RESID 23 (A): HA 4.434 4.434 4.188 0.246 RESID 23 (A): CA 51.650 51.650 51.883 -0.233 RESID 23 (A): CB 17.963 17.963 17.759 0.204 RESID 23 (A): H 6.692 6.692 7.430 -0.738 RESID 24 (W): N 129.573 129.573 123.528 6.045 RESID 24 (W): HA 3.946 3.946 4.486 -0.540 RESID 24 (W): CA 59.969 59.969 58.876 1.093 RESID 24 (W): CB 29.788 29.788 29.849 -0.061 RESID 24 (W): H 8.660 8.660 7.864 0.796 RESID 25 (D): N 122.318 122.318 117.307 5.011 RESID 25 (D): HA 5.139 5.139 4.206 0.933 RESID 25 (D): CA 54.279 54.279 55.247 -0.968 RESID 25 (D): CB 42.699 42.699 40.347 2.352 RESID 25 (D): H 9.024 9.024 8.441 0.583 RESID 26 (N): N 121.192 121.192 117.997 3.195 RESID 26 (N): HA 5.113 5.113 4.525 0.588 RESID 26 (N): CA 53.635 53.635 54.394 -0.759 RESID 26 (N): CB 39.832 39.832 38.691 1.141 RESID 26 (N): H 8.724 8.724 8.467 0.257 RESID 27 (L): N 120.887 120.887 126.239 -5.352 RESID 27 (L): HA 4.965 4.965 4.435 0.530 RESID 27 (L): CA 53.516 53.516 54.875 -1.359 RESID 27 (L): CB 45.143 45.143 42.247 2.896 RESID 27 (L): H 7.717 7.717 8.402 -0.685 RESID 28 (T): N 111.864 111.864 114.562 -2.698 RESID 28 (T): HA 4.645 4.645 4.262 0.383 RESID 28 (T): CA 60.667 60.667 62.485 -1.818 RESID 28 (T): CB 71.081 71.081 69.456 1.625 RESID 28 (T): H 8.503 8.503 8.380 0.123 RESID 29 (S): N 114.057 114.057 116.530 -2.473 RESID 29 (S): HA 4.145 4.145 4.237 -0.092 RESID 29 (S): CA 61.268 61.268 60.375 0.893 RESID 29 (S): CB 63.402 63.402 63.203 0.199 RESID 29 (S): H 8.632 8.632 8.718 -0.086 RESID 30 (S): N 111.758 111.758 111.851 -0.093 RESID 30 (S): HA 4.438 4.438 4.615 -0.177 RESID 30 (S): CA 58.571 58.571 57.355 1.216 RESID 30 (S): CB 63.762 63.762 63.409 0.353 RESID 30 (S): H 7.840 7.840 7.679 0.161 RESID 31 (Q): N 121.686 121.686 123.250 -1.564 RESID 31 (Q): HA 4.330 4.330 4.090 0.240 RESID 31 (Q): CA 57.007 57.007 57.726 -0.719 RESID 31 (Q): CB 30.579 30.579 29.526 1.053 RESID 31 (Q): H 7.385 7.385 7.678 -0.293 RESID 32 (T): N 110.118 110.118 111.920 -1.802 RESID 32 (T): HA 4.594 4.594 4.732 -0.138 RESID 32 (T): CA 61.696 61.696 61.034 0.662 RESID 32 (T): CB 69.776 69.776 70.666 -0.890 RESID 32 (T): H 8.275 8.275 8.424 -0.149 RESID 33 (K): N 120.068 120.068 120.305 -0.237 RESID 33 (K): HA 5.196 5.196 4.948 0.248 RESID 33 (K): CA 54.138 54.138 54.753 -0.615 RESID 33 (K): CB 35.450 35.450 36.214 -0.764 RESID 33 (K): H 7.418 7.418 7.502 -0.084 RESID 34 (A): N 128.412 128.412 124.437 3.975 RESID 34 (A): HA 4.242 4.242 4.493 -0.251 RESID 34 (A): CA 50.728 50.728 51.176 -0.448 RESID 34 (A): CB 17.487 17.487 17.907 -0.420 RESID 34 (A): H 8.652 8.652 8.630 0.022 RESID 35 (P): HA 4.249 4.249 4.294 -0.045 RESID 35 (P): CA 64.902 64.902 63.791 1.111 RESID 35 (P): CB 32.737 32.737 32.297 0.440 RESID 36 (N): N 114.604 114.604 113.670 0.934 RESID 36 (N): HA 5.118 5.118 4.788 0.330 RESID 36 (N): CA 51.766 51.766 52.173 -0.407 RESID 36 (N): CB 42.006 42.006 41.757 0.249 RESID 36 (N): H 8.461 8.461 7.926 0.535 RESID 37 (V): N 122.749 122.749 122.231 0.518 RESID 37 (V): HA 3.640 3.640 4.060 -0.420 RESID 37 (V): CA 63.885 63.885 63.460 0.425 RESID 37 (V): CB 32.377 32.377 31.857 0.520 RESID 37 (V): H 8.401 8.401 8.475 -0.073 RESID 38 (L): N 127.355 127.355 131.032 -3.677 RESID 38 (L): HA 4.332 4.332 4.315 0.017 RESID 38 (L): CA 54.051 54.051 54.277 -0.226 RESID 38 (L): CB 41.542 41.542 40.141 1.401 RESID 38 (L): H 8.614 8.614 8.349 0.265 RESID 39 (K): N 121.057 121.057 123.089 -2.032 RESID 39 (K): HA 4.398 4.398 4.186 0.212 RESID 39 (K): CA 56.150 56.150 56.707 -0.557 RESID 39 (K): CB 33.264 33.264 32.970 0.294 RESID 39 (K): H 7.744 7.744 8.927 -1.183 RESID 40 (G): N 108.549 108.549 110.463 -1.914 RESID 40 (G): CA 44.866 44.866 44.951 -0.085 RESID 40 (G): H 9.081 9.081 8.347 0.734 RESID 41 (N): N 116.858 116.858 117.563 -0.705 RESID 41 (N): HA 5.045 5.045 4.688 0.357 RESID 41 (N): CA 54.501 54.501 53.388 1.113 RESID 41 (N): CB 42.406 42.406 39.544 2.862 RESID 41 (N): H 9.194 9.194 8.540 0.654 RESID 42 (K): N 122.525 122.525 122.885 -0.360 RESID 42 (K): HA 4.536 4.536 4.137 0.399 RESID 42 (K): CA 56.312 56.312 55.198 1.114 RESID 42 (K): CB 36.099 36.099 30.379 5.720 RESID 42 (K): H 9.008 9.008 7.891 1.117 RESID 43 (L): N 123.591 123.591 126.243 -2.652 RESID 43 (L): HA 4.286 4.286 4.214 0.072 RESID 43 (L): CA 53.263 53.263 53.611 -0.348 RESID 43 (L): CB 45.258 45.258 42.635 2.623 RESID 43 (L): H 8.646 8.646 8.318 0.328 RESID 44 (Y): N 122.012 122.012 125.974 -3.962 RESID 44 (Y): HA 5.817 5.817 5.488 0.329 RESID 44 (Y): CA 56.192 56.192 55.598 0.594 RESID 44 (Y): CB 41.330 41.330 39.290 2.040 RESID 44 (Y): H 8.332 8.332 8.879 -0.547 RESID 45 (V): N 115.435 115.435 123.997 -8.562 RESID 45 (V): HA 5.229 5.229 4.673 0.556 RESID 45 (V): CA 59.920 59.920 61.979 -2.059 RESID 45 (V): CB 37.170 37.170 33.661 3.509 RESID 45 (V): H 8.929 8.929 8.519 0.410 RESID 46 (K): N 125.844 125.844 125.015 0.829 RESID 46 (K): HA 4.860 4.860 4.333 0.527 RESID 46 (K): CA 54.298 54.298 54.670 -0.372 RESID 46 (K): CB 35.443 35.443 32.681 2.762 RESID 46 (K): H 8.572 8.572 8.854 -0.282 RESID 47 (A): N 126.925 126.925 128.111 -1.186 RESID 47 (A): HA 5.251 5.251 4.894 0.357 RESID 47 (A): CA 50.712 50.712 50.489 0.223 RESID 47 (A): CB 23.887 23.887 21.593 2.294 RESID 47 (A): H 9.421 9.421 8.006 1.415 RESID 48 (R): N 122.897 122.897 122.587 0.310 RESID 48 (R): HA 5.347 5.347 4.470 0.877 RESID 48 (R): CA 55.495 55.495 54.949 0.546 RESID 48 (R): CB 32.687 32.687 31.193 1.494 RESID 48 (R): H 8.971 8.971 8.127 0.844 RESID 49 (F): N 125.947 125.947 127.071 -1.124 RESID 49 (F): HA 5.036 5.036 5.148 -0.112 RESID 49 (F): CA 55.820 55.820 56.234 -0.414 RESID 49 (F): CB 41.379 41.379 39.570 1.809 RESID 49 (F): H 9.532 9.532 8.087 1.445 RESID 50 (M): N 117.441 117.441 123.473 -6.032 RESID 50 (M): HA 5.043 5.043 4.758 0.285 RESID 50 (M): CA 54.494 54.494 53.874 0.620 RESID 50 (M): CB 33.356 33.356 30.958 2.398 RESID 50 (M): H 8.463 8.463 8.662 -0.199 RESID 51 (G): N 110.428 110.428 111.352 -0.924 RESID 51 (G): CA 44.748 44.748 44.401 0.347 RESID 51 (G): H 7.771 7.771 7.892 -0.121 RESID 52 (Y): N 115.879 115.879 121.358 -5.479 RESID 52 (Y): HA 4.635 4.635 4.792 -0.157 RESID 52 (Y): CA 58.678 58.678 60.157 -1.480 RESID 52 (Y): CB 41.034 41.034 39.950 1.084 RESID 52 (Y): H 8.714 8.714 8.936 -0.222 RESID 53 (T): N 117.451 117.451 118.849 -1.398 RESID 53 (T): HA 4.701 4.701 4.587 0.114 RESID 53 (T): CA 59.819 59.819 60.924 -1.105 RESID 53 (T): CB 70.062 70.062 70.471 -0.409 RESID 53 (T): H 7.561 7.561 8.095 -0.534 RESID 54 (K): N 124.003 124.003 123.831 0.172 RESID 54 (K): HA 4.343 4.343 4.502 -0.159 RESID 54 (K): CA 55.678 55.678 55.786 -0.108 RESID 54 (K): CB 34.155 34.155 32.816 1.339 RESID 54 (K): H 8.531 8.531 8.559 -0.028 RESID 55 (L): N 121.974 121.974 124.447 -2.473 RESID 55 (L): HA 4.519 4.519 4.662 -0.143 RESID 55 (L): CA 56.703 56.703 54.298 2.405 RESID 55 (L): CB 45.182 45.182 41.610 3.572 RESID 55 (L): H 8.099 8.099 8.063 0.036 RESID 56 (T): N 122.441 122.441 116.798 5.643 RESID 56 (T): HA 4.658 4.658 4.574 0.084 RESID 56 (T): CA 62.633 62.633 62.440 0.193 RESID 56 (T): CB 69.256 69.256 69.877 -0.621 RESID 56 (T): H 7.980 7.980 8.186 -0.206 RESID 57 (V): N 125.097 125.097 123.156 1.941 RESID 57 (V): HA 4.137 4.137 4.606 -0.469 RESID 57 (V): CA 61.399 61.399 61.291 0.108 RESID 57 (V): CB 35.290 35.290 35.641 -0.351 RESID 57 (V): H 9.314 9.314 9.113 0.201 RESID 58 (I): N 123.690 123.690 122.222 1.468 RESID 58 (I): HA 4.146 4.146 4.468 -0.322 RESID 58 (I): CA 61.340 61.340 60.653 0.688 RESID 58 (I): CB 41.556 41.556 41.152 0.404 RESID 58 (I): H 7.076 7.076 8.461 -1.385 RESID 59 (T): N 124.920 124.920 119.999 4.921 RESID 59 (T): HA 4.302 4.302 4.406 -0.104 RESID 59 (T): CA 64.250 64.250 63.259 0.991 RESID 59 (T): CB 69.107 69.107 69.167 -0.060 RESID 59 (T): H 8.981 8.981 8.782 0.199 RESID 60 (G): N 113.283 113.283 109.004 4.279 RESID 60 (G): CA 44.153 44.153 45.516 -1.363 RESID 60 (G): H 8.952 8.952 7.647 1.305 RESID 61 (K): N 119.343 119.343 120.160 -0.817 RESID 61 (K): HA 3.902 3.902 4.068 -0.166 RESID 61 (K): CA 58.796 58.796 58.665 0.131 RESID 61 (K): CB 33.104 33.104 32.274 0.830 RESID 61 (K): H 8.221 8.221 8.388 -0.167 RESID 62 (D): N 116.584 116.584 118.420 -1.836 RESID 62 (D): HA 4.346 4.346 4.531 -0.185 RESID 62 (D): CA 55.107 55.107 55.186 -0.079 RESID 62 (D): CB 40.311 40.311 41.108 -0.797 RESID 62 (D): H 8.664 8.664 8.173 0.491 RESID 63 (G): N 104.314 104.314 107.312 -2.998 RESID 63 (G): CA 46.108 46.108 45.057 1.051 RESID 63 (G): H 8.081 8.081 7.740 0.341 RESID 64 (K): N 118.980 118.980 118.498 0.482 RESID 64 (K): HA 4.132 4.132 4.489 -0.357 RESID 64 (K): CA 56.052 56.052 53.821 2.231 RESID 64 (K): CB 33.457 33.457 36.411 -2.954 RESID 64 (K): H 7.218 7.218 7.999 -0.781 RESID 65 (N): N 116.561 116.561 120.059 -3.498 RESID 65 (N): HA 4.775 4.775 4.782 -0.007 RESID 65 (N): CA 51.997 51.997 53.587 -1.590 RESID 65 (N): CB 37.931 37.931 38.474 -0.543 RESID 65 (N): H 8.599 8.599 8.642 -0.043 RESID 66 (L): N 125.667 125.667 127.521 -1.854 RESID 66 (L): HA 4.282 4.282 4.048 0.234 RESID 66 (L): CA 56.524 56.524 58.017 -1.493 RESID 66 (L): CB 44.040 44.040 41.941 2.099 RESID 66 (L): H 9.476 9.476 9.070 0.406 RESID 67 (L): N 113.902 113.902 115.913 -2.011 RESID 67 (L): HA 4.409 4.409 4.464 -0.055 RESID 67 (L): CA 56.196 56.196 56.930 -0.734 RESID 67 (L): CB 42.199 42.199 41.816 0.383 RESID 67 (L): H 7.632 7.632 8.123 -0.491 RESID 68 (Y): N 118.205 118.205 117.457 0.748 RESID 68 (Y): HA 4.439 4.439 4.671 -0.232 RESID 68 (Y): CA 59.687 59.687 57.894 1.793 RESID 68 (Y): CB 39.234 39.234 39.579 -0.345 RESID 68 (Y): H 7.273 7.273 8.219 -0.946 RESID 69 (N): N 112.856 112.856 117.836 -4.980 RESID 69 (N): HA 4.672 4.672 4.794 -0.122 RESID 69 (N): CA 52.161 52.161 54.107 -1.946 RESID 69 (N): CB 38.723 38.723 40.802 -2.079 RESID 69 (N): H 7.522 7.522 8.268 -0.747 RESID 70 (G): N 104.336 104.336 107.040 -2.704 RESID 70 (G): CA 46.230 46.230 46.099 0.131 RESID 70 (G): H 7.333 7.333 7.896 -0.563 RESID 71 (T): N 115.586 115.586 117.463 -1.877 RESID 71 (T): HA 3.955 3.955 4.304 -0.349 RESID 71 (T): CA 66.395 66.395 62.953 3.442 RESID 71 (T): CB 68.565 68.565 69.093 -0.528 RESID 71 (T): H 7.985 7.985 8.198 -0.213 RESID 72 (A): N 117.985 117.985 125.898 -7.913 RESID 72 (A): HA 5.192 5.192 4.637 0.555 RESID 72 (A): CA 49.762 49.762 52.245 -2.483 RESID 72 (A): CB 23.334 23.334 19.689 3.646 RESID 72 (A): H 7.621 7.621 8.197 -0.576 RESID 73 (K): N 115.606 115.606 122.928 -7.322 RESID 73 (K): HA 4.664 4.664 4.768 -0.104 RESID 73 (K): CA 55.293 55.293 54.717 0.576 RESID 73 (K): CB 36.902 36.902 35.596 1.306 RESID 73 (K): H 8.527 8.527 8.215 0.312 RESID 74 (M): N 125.163 125.163 123.635 1.528 RESID 74 (M): HA 4.803 4.803 4.636 0.167 RESID 74 (M): CA 55.137 55.137 55.900 -0.763 RESID 74 (M): CB 32.012 32.012 32.534 -0.522 RESID 74 (M): H 8.980 8.980 8.993 -0.013 RESID 75 (F): N 120.436 120.436 122.197 -1.761 RESID 75 (F): HA 4.858 4.858 4.904 -0.046 RESID 75 (F): CA 56.473 56.473 56.386 0.087 RESID 75 (F): CB 41.018 41.018 39.981 1.037 RESID 75 (F): H 8.042 8.042 8.521 -0.479 RESID 76 (K): N 121.509 121.509 120.958 0.551 RESID 76 (K): HA 4.217 4.217 4.280 -0.063 RESID 76 (K): CA 56.856 56.856 55.680 1.176 RESID 76 (K): CB 35.568 35.568 34.400 1.168 RESID 76 (K): H 6.939 6.939 7.454 -0.515 RESID 77 (S): N 116.975 116.975 119.530 -2.555 RESID 77 (S): HA 5.264 5.264 4.890 0.374 RESID 77 (S): CA 56.777 56.777 57.532 -0.755 RESID 77 (S): CB 65.133 65.133 64.414 0.719 RESID 77 (S): H 8.213 8.213 8.445 -0.232 RESID 78 (D): N 124.581 124.581 125.865 -1.284 RESID 78 (D): HA 5.153 5.153 4.851 0.302 RESID 78 (D): CA 53.149 53.149 52.378 0.771 RESID 78 (D): CB 44.246 44.246 42.786 1.460 RESID 78 (D): H 9.438 9.438 8.325 1.113 RESID 79 (A): N 125.561 125.561 120.198 5.363 RESID 79 (A): HA 3.756 3.756 4.623 -0.867 RESID 79 (A): CA 52.943 52.943 50.835 2.108 RESID 79 (A): CB 19.678 19.678 21.634 -1.956 RESID 79 (A): H 8.612 8.612 8.280 0.332 RESID 80 (I): N 122.366 122.366 119.396 2.970 RESID 80 (I): HA 3.892 3.892 4.389 -0.497 RESID 80 (I): CA 60.473 60.473 60.385 0.088 RESID 80 (I): CB 38.791 38.791 41.482 -2.691 RESID 80 (I): H 8.170 8.170 8.044 0.126 RESID 81 (L): N 125.532 125.532 122.663 2.869 RESID 81 (L): HA 4.740 4.740 5.235 -0.495 RESID 81 (L): CA 53.904 53.904 53.431 0.473 RESID 81 (L): CB 43.881 43.881 44.267 -0.386 RESID 81 (L): H 8.322 8.322 8.305 0.017 RESID 82 (G): N 108.372 108.372 109.580 -1.208 RESID 82 (G): CA 43.830 43.830 45.066 -1.236 RESID 82 (G): H 8.841 8.841 8.899 -0.058 RESID 83 (Q): N 120.869 120.869 121.384 -0.515 RESID 83 (Q): HA 4.010 4.010 3.840 0.170 RESID 83 (Q): CA 57.694 57.694 58.496 -0.802 RESID 83 (Q): CB 28.845 28.845 27.501 1.344 RESID 83 (Q): H 8.607 8.607 7.914 0.693 RESID 84 (N): N 115.867 115.867 119.736 -3.869 RESID 84 (N): HA 4.389 4.389 4.704 -0.315 RESID 84 (N): CA 54.010 54.010 52.889 1.121 RESID 84 (N): CB 37.554 37.554 37.852 -0.298 RESID 84 (N): H 8.693 8.693 8.314 0.379 RESID 85 (K): N 108.635 108.635 114.001 -5.366 RESID 85 (K): HA 3.503 3.503 3.847 -0.344 RESID 85 (K): CA 58.260 58.260 57.041 1.219 RESID 85 (K): CB 29.406 29.406 30.871 -1.465 RESID 85 (K): H 8.056 8.056 7.989 0.067 RESID 86 (V): N 116.401 116.401 120.195 -3.794 RESID 86 (V): HA 3.961 3.961 3.941 0.020 RESID 86 (V): CA 61.851 61.851 62.396 -0.545 RESID 86 (V): CB 33.329 33.329 32.780 0.549 RESID 86 (V): H 6.867 6.867 7.550 -0.683 RESID 87 (V): N 125.522 125.522 129.606 -4.084 RESID 87 (V): HA 3.881 3.881 4.020 -0.139 RESID 87 (V): CA 64.044 64.044 62.839 1.205 RESID 87 (V): CB 31.751 31.751 29.590 2.161 RESID 87 (V): H 8.340 8.340 8.404 -0.064 RESID 88 (I): N 120.175 120.175 117.577 2.598 RESID 88 (I): HA 4.417 4.417 4.057 0.360 RESID 88 (I): CA 61.068 61.068 62.029 -0.961 RESID 88 (I): CB 39.827 39.827 38.451 1.376 RESID 88 (I): H 8.441 8.441 7.621 0.820 RESID 89 (G): N 108.028 108.028 104.721 3.307 RESID 89 (G): CA 46.084 46.084 44.766 1.318 RESID 89 (G): H 7.237 7.237 6.884 0.353 RESID 90 (W): N 115.373 115.373 117.685 -2.312 RESID 90 (W): HA 5.214 5.214 4.889 0.325 RESID 90 (W): CA 57.922 57.922 56.039 1.883 RESID 90 (W): CB 35.848 35.848 33.260 2.588 RESID 90 (W): H 9.234 9.234 8.084 1.150 RESID 91 (D): N 121.465 121.465 123.228 -1.763 RESID 91 (D): HA 5.721 5.721 4.777 0.944 RESID 91 (D): CA 54.299 54.299 53.644 0.655 RESID 91 (D): CB 42.900 42.900 40.845 2.055 RESID 91 (D): H 9.127 9.127 8.529 0.598 RESID 92 (K): N 120.982 120.982 124.970 -3.988 RESID 92 (K): HA 4.849 4.849 4.194 0.655 RESID 92 (K): CA 55.367 55.367 55.198 0.169 RESID 92 (K): CB 37.035 37.035 31.134 5.901 RESID 92 (K): H 9.374 9.374 8.207 1.167 RESID 93 (Y): N 118.204 118.204 124.403 -6.199 RESID 93 (Y): HA 5.279 5.279 4.784 0.495 RESID 93 (Y): CA 55.940 55.940 58.628 -2.688 RESID 93 (Y): CB 39.898 39.898 39.519 0.379 RESID 93 (Y): H 7.840 7.840 7.726 0.114 RESID 94 (F): N 117.039 117.039 117.098 -0.059 RESID 94 (F): HA 5.810 5.810 5.390 0.420 RESID 94 (F): CA 56.340 56.340 57.240 -0.900 RESID 94 (F): CB 43.479 43.479 44.444 -0.965 RESID 94 (F): H 9.448 9.448 8.446 1.002 RESID 95 (E): N 122.322 122.322 123.461 -1.139 RESID 95 (E): HA 4.855 4.855 5.245 -0.390 RESID 95 (E): CA 54.866 54.866 55.054 -0.188 RESID 95 (E): CB 33.890 33.890 30.782 3.108 RESID 95 (E): H 9.395 9.395 8.973 0.422 RESID 96 (I): N 124.779 124.779 125.307 -0.528 RESID 96 (I): HA 4.629 4.629 4.382 0.247 RESID 96 (I): CA 58.571 58.571 58.856 -0.285 RESID 96 (I): CB 44.206 44.206 38.322 5.885 RESID 96 (I): H 9.298 9.298 8.599 0.699 RESID 97 (P): HA 4.554 4.554 4.704 -0.150 RESID 97 (P): CA 63.286 63.286 62.505 0.781 RESID 97 (P): CB 31.647 31.647 32.247 -0.600 RESID 98 (M): N 124.284 124.284 122.594 1.690 RESID 98 (M): HA 3.785 3.785 4.167 -0.382 RESID 98 (M): CA 60.531 60.531 59.621 0.910 RESID 98 (M): CB 33.260 33.260 32.512 0.748 RESID 98 (M): H 8.441 8.441 8.566 -0.125 RESID 99 (D): N 113.716 113.716 119.809 -6.093 RESID 99 (D): HA 4.476 4.476 4.294 0.182 RESID 99 (D): CA 55.636 55.636 57.463 -1.827 RESID 99 (D): CB 40.444 40.444 41.036 -0.592 RESID 99 (D): H 8.722 8.722 8.868 -0.146 RESID 100 (A): N 117.791 117.791 118.952 -1.161 RESID 100 (A): HA 4.403 4.403 4.252 0.151 RESID 100 (A): CA 52.322 52.322 52.404 -0.082 RESID 100 (A): CB 20.921 20.921 18.855 2.066 RESID 100 (A): H 7.428 7.428 7.956 -0.528 RESID 101 (L): N 117.260 117.260 118.846 -1.586 RESID 101 (L): HA 4.441 4.441 4.308 0.133 RESID 101 (L): CA 54.372 54.372 54.416 -0.044 RESID 101 (L): CB 43.464 43.464 42.479 0.985 RESID 101 (L): H 7.063 7.063 7.529 -0.466 RESID 102 (Q): N 118.762 118.762 120.007 -1.245 RESID 102 (Q): HA 3.831 3.831 4.160 -0.329 RESID 102 (Q): CA 58.069 58.069 57.890 0.179 RESID 102 (Q): CB 30.266 30.266 29.511 0.755 RESID 102 (Q): H 9.006 9.006 8.739 0.267 RESID 103 (D): N 115.635 115.635 117.202 -1.567 RESID 103 (D): HA 4.389 4.389 4.713 -0.324 RESID 103 (D): CA 52.518 52.518 52.553 -0.035 RESID 103 (D): CB 41.524 41.524 41.982 -0.458 RESID 103 (D): H 7.915 7.915 7.987 -0.071 RESID 104 (N): N 116.584 116.584 116.706 -0.122 RESID 104 (N): HA 4.268 4.268 4.346 -0.078 RESID 104 (N): CA 51.699 51.699 53.273 -1.575 RESID 104 (N): CB 35.783 35.783 38.012 -2.229 RESID 104 (N): H 7.930 7.930 8.437 -0.507 RESID 105 (S): N 113.212 113.212 113.677 -0.465 RESID 105 (S): HA 5.201 5.201 5.087 0.114 RESID 105 (S): CA 57.800 57.800 56.532 1.268 RESID 105 (S): CB 66.764 66.764 66.217 0.547 RESID 105 (S): H 7.787 7.787 7.776 0.011 RESID 106 (I): N 116.188 116.188 120.156 -3.968 RESID 106 (I): HA 4.929 4.929 4.581 0.348 RESID 106 (I): CA 57.011 57.011 59.486 -2.475 RESID 106 (I): CB 42.277 42.277 42.016 0.261 RESID 106 (I): H 8.896 8.896 8.444 0.452 RESID 107 (Q): N 122.090 122.090 124.767 -2.677 RESID 107 (Q): HA 4.264 4.264 4.772 -0.508 RESID 107 (Q): CA 55.521 55.521 54.782 0.739 RESID 107 (Q): CB 33.421 33.421 32.692 0.729 RESID 107 (Q): H 7.300 7.300 8.330 -1.030 RESID 108 (I): N 125.164 125.164 123.490 1.674 RESID 108 (I): HA 4.322 4.322 4.648 -0.326 RESID 108 (I): CA 60.122 60.122 59.928 0.194 RESID 108 (I): CB 41.073 41.073 42.021 -0.948 RESID 108 (I): H 8.609 8.609 8.631 -0.022 RESID 109 (K): N 122.025 122.025 120.389 1.636 RESID 109 (K): HA 5.194 5.194 5.495 -0.301 RESID 109 (K): CA 54.037 54.037 54.310 -0.274 RESID 109 (K): CB 36.354 36.354 36.801 -0.447 RESID 109 (K): H 8.217 8.217 8.799 -0.582 RESID 110 (A): N 120.594 120.594 122.963 -2.369 RESID 110 (A): HA 5.240 5.240 5.132 0.108 RESID 110 (A): CA 51.612 51.612 50.320 1.292 RESID 110 (A): CB 23.576 23.576 23.142 0.434 RESID 110 (A): H 8.799 8.799 8.742 0.057 RESID 111 (L): N 121.646 121.646 120.349 1.297 RESID 111 (L): HA 3.512 3.512 3.882 -0.370 RESID 111 (L): CA 55.346 55.346 54.478 0.868 RESID 111 (L): CB 45.286 45.286 42.052 3.234 RESID 111 (L): H 8.338 8.338 7.575 0.763 RESID 112 (S): N 120.259 120.259 122.153 -1.894 RESID 112 (S): HA 4.696 4.696 4.393 0.303 RESID 112 (S): CA 57.812 57.812 60.511 -2.699 RESID 112 (S): CB 63.515 63.515 64.333 -0.818 RESID 112 (S): H 8.781 8.781 8.572 0.209 RESID 113 (S): N 111.196 111.196 111.892 -0.696 RESID 113 (S): HA 4.376 4.376 4.592 -0.216 RESID 113 (S): CA 57.787 57.787 56.700 1.087 RESID 113 (S): CB 64.507 64.507 63.972 0.535 RESID 113 (S): H 7.714 7.714 7.688 0.026 RESID 114 (G): N 109.379 109.379 116.304 -6.925 RESID 114 (G): CA 47.633 47.633 46.999 0.634 RESID 114 (G): H 8.604 8.604 8.832 -0.228 RESID 115 (T): N 114.961 114.961 118.713 -3.752 RESID 115 (T): HA 4.197 4.197 4.609 -0.412 RESID 115 (T): CA 60.982 60.982 61.726 -0.744 RESID 115 (T): CB 69.092 69.092 70.347 -1.254 RESID 115 (T): H 8.563 8.563 8.242 0.321 RESID 116 (T): N 118.347 118.347 122.174 -3.827 RESID 116 (T): HA 4.291 4.291 4.203 0.088 RESID 116 (T): CA 63.325 63.325 64.129 -0.804 RESID 116 (T): CB 70.133 70.133 69.211 0.922 RESID 116 (T): H 8.165 8.165 8.100 0.065 RESID 117 (F): N 124.654 124.654 128.327 -3.673 RESID 117 (F): HA 4.750 4.750 4.904 -0.154 RESID 117 (F): CA 57.862 57.862 56.858 1.004 RESID 117 (F): CB 41.858 41.858 40.799 1.059 RESID 117 (F): H 8.743 8.743 8.590 0.153 RESID 118 (V): N 120.346 120.346 126.968 -6.622 RESID 118 (V): HA 4.172 4.172 3.814 0.358 RESID 118 (V): CA 61.661 61.661 62.023 -0.362 RESID 118 (V): CB 33.699 33.699 32.953 0.746 RESID 118 (V): H 8.982 8.982 8.502 0.480 RESID 119 (Y): N 122.700 122.700 128.353 -5.653 RESID 119 (Y): HA 4.816 4.816 4.722 0.094 RESID 119 (Y): CA 57.229 57.229 56.822 0.407 RESID 119 (Y): CB 41.474 41.474 39.150 2.324 RESID 119 (Y): H 8.596 8.596 8.161 0.435 RESID 120 (S): N 115.100 115.100 118.919 -3.819 RESID 120 (S): HA 4.787 4.787 4.313 0.474 RESID 120 (S): CA 58.372 58.372 57.607 0.765 RESID 120 (S): CB 65.952 65.952 64.671 1.281 RESID 120 (S): H 8.896 8.896 8.756 0.140 RESID 121 (Q): N 120.667 120.667 118.949 1.718 RESID 121 (Q): HA 4.477 4.477 4.185 0.292 RESID 121 (Q): CA 55.807 55.807 56.114 -0.307 RESID 121 (Q): CB 29.004 29.004 29.311 -0.307 RESID 121 (Q): H 9.890 9.890 8.384 1.506 RESID 122 (K): N 124.483 124.483 119.722 4.761 RESID 122 (K): HA 4.689 4.689 4.849 -0.160 RESID 122 (K): CA 55.656 55.656 55.061 0.595 RESID 122 (K): CB 33.583 33.583 34.585 -1.002 RESID 122 (K): H 8.490 8.490 8.166 0.324 RESID 123 (I): N 125.688 125.688 125.659 0.029 RESID 123 (I): HA 4.537 4.537 4.619 -0.082 RESID 123 (I): CA 57.407 57.407 59.104 -1.697 RESID 123 (I): CB 38.308 38.308 38.583 -0.275 RESID 123 (I): H 8.619 8.619 8.367 0.252 RESID 124 (D): N 126.406 126.406 128.716 -2.310 RESID 124 (D): HA 4.981 4.981 4.803 0.178 RESID 124 (D): CA 54.125 54.125 55.720 -1.595 RESID 124 (D): CB 43.230 43.230 42.843 0.387 RESID 124 (D): H 8.478 8.478 8.099 0.379 RESID 125 (F): N 114.803 114.803 119.978 -5.175 RESID 125 (F): HA 5.054 5.054 5.038 0.016 RESID 125 (F): CA 55.698 55.698 55.977 -0.279 RESID 125 (F): CB 42.598 42.598 41.957 0.641 RESID 125 (F): H 7.887 7.887 8.629 -0.742 RESID 126 (E): N 118.039 118.039 120.392 -2.353 RESID 126 (E): HA 4.607 4.607 4.651 -0.044 RESID 126 (E): CA 54.591 54.591 55.091 -0.500 RESID 126 (E): CB 33.121 33.121 33.025 0.096 RESID 126 (E): H 9.213 9.213 8.733 0.480 RESID 127 (R): N 119.397 119.397 122.037 -2.640 RESID 127 (R): HA 4.955 4.955 4.662 0.293 RESID 127 (R): CA 55.330 55.330 54.452 0.878 RESID 127 (R): CB 34.180 34.180 29.291 4.889 RESID 127 (R): H 8.413 8.413 8.730 -0.317 N HA C CA CB H RESID 3 (E): -0.909 -0.267 ----- 0.115 0.838 -0.133 RESID 4 (A): 0.159 -0.484 ----- 0.887 0.988 0.213 RESID 5 (L): -0.559 0.341 ----- -1.130 1.098 0.087 RESID 6 (P): ----- -0.233 ----- 0.885 0.317 ----- RESID 7 (L): -2.453 0.126 ----- 0.708 2.264 -0.410 RESID 8 (Y): -3.671 0.095 ----- 0.734 -0.393 -0.460 RESID 9 (Y): 2.696 -0.228 ----- 0.917 0.540 -0.549 RESID 10 (L): -0.471 -0.008 ----- 0.555 0.715 -0.350 RESID 11 (Q): -1.644 -0.183 ----- -1.001 1.407 0.236 RESID 12 (I): -1.281 0.522 ----- 0.062 1.229 0.556 RESID 13 (T): 8.272 0.770 ----- -3.845 1.292 0.872 RESID 14 (G): 3.438 ----- ----- 2.420 ----- -0.131 RESID 15 (I): -0.607 0.087 ----- 0.284 2.139 0.323 RESID 16 (T): -2.277 -0.380 ----- 0.516 -2.235 -0.324 RESID 17 (S): -2.981 0.749 ----- 1.411 2.199 0.471 RESID 18 (D): -4.571 -0.280 ----- -0.677 -1.438 1.370 RESID 19 (G): 2.936 ----- ----- 0.867 ----- 0.340 RESID 20 (N): 1.786 -0.206 ----- 0.503 -3.103 -0.460 RESID 21 (D): -2.547 -0.332 ----- 0.162 -0.556 -0.063 RESID 22 (F): -6.737 -0.579 ----- 0.832 0.335 -0.584 RESID 23 (A): -3.517 0.246 ----- -0.233 0.204 -0.738 RESID 24 (W): 6.045 -0.540 ----- 1.093 -0.061 0.796 RESID 25 (D): 5.011 0.933 ----- -0.968 2.352 0.583 RESID 26 (N): 3.195 0.588 ----- -0.759 1.141 0.257 RESID 27 (L): -5.352 0.530 ----- -1.359 2.896 -0.685 RESID 28 (T): -2.698 0.383 ----- -1.818 1.625 0.123 RESID 29 (S): -2.473 -0.092 ----- 0.893 0.199 -0.086 RESID 30 (S): -0.093 -0.177 ----- 1.216 0.353 0.161 RESID 31 (Q): -1.564 0.240 ----- -0.719 1.053 -0.293 RESID 32 (T): -1.802 -0.138 ----- 0.662 -0.890 -0.149 RESID 33 (K): -0.237 0.248 ----- -0.615 -0.764 -0.084 RESID 34 (A): 3.975 -0.251 ----- -0.448 -0.420 0.022 RESID 35 (P): ----- -0.045 ----- 1.111 0.440 ----- RESID 36 (N): 0.934 0.330 ----- -0.407 0.249 0.535 RESID 37 (V): 0.518 -0.420 ----- 0.425 0.520 -0.073 RESID 38 (L): -3.677 0.017 ----- -0.226 1.401 0.265 RESID 39 (K): -2.032 0.212 ----- -0.557 0.294 -1.183 RESID 40 (G): -1.914 ----- ----- -0.085 ----- 0.734 RESID 41 (N): -0.705 0.357 ----- 1.113 2.862 0.654 RESID 42 (K): -0.360 0.399 ----- 1.114 5.720 1.117 RESID 43 (L): -2.652 0.072 ----- -0.348 2.623 0.328 RESID 44 (Y): -3.962 0.329 ----- 0.594 2.040 -0.547 RESID 45 (V): -8.562 0.556 ----- -2.059 3.509 0.410 RESID 46 (K): 0.829 0.527 ----- -0.372 2.762 -0.282 RESID 47 (A): -1.186 0.357 ----- 0.223 2.294 1.415 RESID 48 (R): 0.310 0.877 ----- 0.546 1.494 0.844 RESID 49 (F): -1.124 -0.112 ----- -0.414 1.809 1.445 RESID 50 (M): -6.032 0.285 ----- 0.620 2.398 -0.199 RESID 51 (G): -0.924 ----- ----- 0.347 ----- -0.121 RESID 52 (Y): -5.479 -0.157 ----- -1.480 1.084 -0.222 RESID 53 (T): -1.398 0.114 ----- -1.105 -0.409 -0.534 RESID 54 (K): 0.172 -0.159 ----- -0.108 1.339 -0.028 RESID 55 (L): -2.473 -0.143 ----- 2.405 3.572 0.036 RESID 56 (T): 5.643 0.084 ----- 0.193 -0.621 -0.206 RESID 57 (V): 1.941 -0.469 ----- 0.108 -0.351 0.201 RESID 58 (I): 1.468 -0.322 ----- 0.688 0.404 -1.385 RESID 59 (T): 4.921 -0.104 ----- 0.991 -0.060 0.199 RESID 60 (G): 4.279 ----- ----- -1.363 ----- 1.305 RESID 61 (K): -0.817 -0.166 ----- 0.131 0.830 -0.167 RESID 62 (D): -1.836 -0.185 ----- -0.079 -0.797 0.491 RESID 63 (G): -2.998 ----- ----- 1.051 ----- 0.341 RESID 64 (K): 0.482 -0.357 ----- 2.231 -2.954 -0.781 RESID 65 (N): -3.498 -0.007 ----- -1.590 -0.543 -0.043 RESID 66 (L): -1.854 0.234 ----- -1.493 2.099 0.406 RESID 67 (L): -2.011 -0.055 ----- -0.734 0.383 -0.491 RESID 68 (Y): 0.748 -0.232 ----- 1.793 -0.345 -0.946 RESID 69 (N): -4.980 -0.122 ----- -1.946 -2.079 -0.747 RESID 70 (G): -2.704 ----- ----- 0.131 ----- -0.563 RESID 71 (T): -1.877 -0.349 ----- 3.442 -0.528 -0.213 RESID 72 (A): -7.913 0.555 ----- -2.483 3.646 -0.576 RESID 73 (K): -7.322 -0.104 ----- 0.576 1.306 0.312 RESID 74 (M): 1.528 0.167 ----- -0.763 -0.522 -0.013 RESID 75 (F): -1.761 -0.046 ----- 0.087 1.037 -0.479 RESID 76 (K): 0.551 -0.063 ----- 1.176 1.168 -0.515 RESID 77 (S): -2.555 0.374 ----- -0.755 0.719 -0.232 RESID 78 (D): -1.284 0.302 ----- 0.771 1.460 1.113 RESID 79 (A): 5.363 -0.867 ----- 2.108 -1.956 0.332 RESID 80 (I): 2.970 -0.497 ----- 0.088 -2.691 0.126 RESID 81 (L): 2.869 -0.495 ----- 0.473 -0.386 0.017 RESID 82 (G): -1.208 ----- ----- -1.236 ----- -0.058 RESID 83 (Q): -0.515 0.170 ----- -0.802 1.344 0.693 RESID 84 (N): -3.869 -0.315 ----- 1.121 -0.298 0.379 RESID 85 (K): -5.366 -0.344 ----- 1.219 -1.465 0.067 RESID 86 (V): -3.794 0.020 ----- -0.545 0.549 -0.683 RESID 87 (V): -4.084 -0.139 ----- 1.205 2.161 -0.064 RESID 88 (I): 2.598 0.360 ----- -0.961 1.376 0.820 RESID 89 (G): 3.307 ----- ----- 1.318 ----- 0.353 RESID 90 (W): -2.312 0.325 ----- 1.883 2.588 1.150 RESID 91 (D): -1.763 0.944 ----- 0.655 2.055 0.598 RESID 92 (K): -3.988 0.655 ----- 0.169 5.901 1.167 RESID 93 (Y): -6.199 0.495 ----- -2.688 0.379 0.114 RESID 94 (F): -0.059 0.420 ----- -0.900 -0.965 1.002 RESID 95 (E): -1.139 -0.390 ----- -0.188 3.108 0.422 RESID 96 (I): -0.528 0.247 ----- -0.285 5.885 0.699 RESID 97 (P): ----- -0.150 ----- 0.781 -0.600 ----- RESID 98 (M): 1.690 -0.382 ----- 0.910 0.748 -0.125 RESID 99 (D): -6.093 0.182 ----- -1.827 -0.592 -0.146 RESID 100 (A): -1.161 0.151 ----- -0.082 2.066 -0.528 RESID 101 (L): -1.586 0.133 ----- -0.044 0.985 -0.466 RESID 102 (Q): -1.245 -0.329 ----- 0.179 0.755 0.267 RESID 103 (D): -1.567 -0.324 ----- -0.035 -0.458 -0.071 RESID 104 (N): -0.122 -0.078 ----- -1.575 -2.229 -0.507 RESID 105 (S): -0.465 0.114 ----- 1.268 0.547 0.011 RESID 106 (I): -3.968 0.348 ----- -2.475 0.261 0.452 RESID 107 (Q): -2.677 -0.508 ----- 0.739 0.729 -1.030 RESID 108 (I): 1.674 -0.326 ----- 0.194 -0.948 -0.022 RESID 109 (K): 1.636 -0.301 ----- -0.274 -0.447 -0.582 RESID 110 (A): -2.369 0.108 ----- 1.292 0.434 0.057 RESID 111 (L): 1.297 -0.370 ----- 0.868 3.234 0.763 RESID 112 (S): -1.894 0.303 ----- -2.699 -0.818 0.209 RESID 113 (S): -0.696 -0.216 ----- 1.087 0.535 0.026 RESID 114 (G): -6.925 ----- ----- 0.634 ----- -0.228 RESID 115 (T): -3.752 -0.412 ----- -0.744 -1.254 0.321 RESID 116 (T): -3.827 0.088 ----- -0.804 0.922 0.065 RESID 117 (F): -3.673 -0.154 ----- 1.004 1.059 0.153 RESID 118 (V): -6.622 0.358 ----- -0.362 0.746 0.480 RESID 119 (Y): -5.653 0.094 ----- 0.407 2.324 0.435 RESID 120 (S): -3.819 0.474 ----- 0.765 1.281 0.140 RESID 121 (Q): 1.718 0.292 ----- -0.307 -0.307 1.506 RESID 122 (K): 4.761 -0.160 ----- 0.595 -1.002 0.324 RESID 123 (I): 0.029 -0.082 ----- -1.697 -0.275 0.252 RESID 124 (D): -2.310 0.178 ----- -1.595 0.387 0.379 RESID 125 (F): -5.175 0.016 ----- -0.279 0.641 -0.742 RESID 126 (E): -2.353 -0.044 ----- -0.500 0.096 0.480 RESID 127 (R): -2.640 0.293 ----- 0.878 4.889 -0.317 DATA CS_STAT_INFO N RMS: 3.363 ppm Count: 122 Average Difference: 1.213 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 116 Average Difference: -0.031 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 126 Average Difference: -0.042 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.822 ppm Count: 116 Average Difference: -0.748 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 122 Average Difference: -0.092 +/- 0.569 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.144 0.081 RESID 2 (A): CA 53.090 53.090 52.383 0.707 RESID 2 (A): CB 19.515 19.515 18.328 1.187 RESID 3 (E): N 118.137 118.137 119.332 -1.195 RESID 3 (E): HA 4.145 4.145 4.258 -0.113 RESID 3 (E): CA 56.998 56.998 56.173 0.825 RESID 3 (E): CB 30.255 30.255 30.257 -0.002 RESID 3 (E): H 8.544 8.544 8.123 0.421 RESID 4 (A): N 122.826 122.826 123.883 -1.057 RESID 4 (A): HA 4.322 4.322 4.528 -0.206 RESID 4 (A): CA 52.088 52.088 52.145 -0.057 RESID 4 (A): CB 19.640 19.640 16.695 2.945 RESID 4 (A): H 7.966 7.966 8.363 -0.397 RESID 5 (L): N 121.880 121.880 121.109 0.771 RESID 5 (L): HA 4.640 4.640 4.581 0.059 RESID 5 (L): CA 53.103 53.103 52.645 0.458 RESID 5 (L): CB 42.954 42.954 40.662 2.292 RESID 5 (L): H 7.974 7.974 8.000 -0.026 RESID 6 (P): HA 4.260 4.260 4.906 -0.646 RESID 6 (P): CA 63.103 63.103 61.260 1.843 RESID 6 (P): CB 32.731 32.731 32.822 -0.091 RESID 7 (L): N 119.980 119.980 122.483 -2.503 RESID 7 (L): HA 4.277 4.277 4.170 0.107 RESID 7 (L): CA 56.196 56.196 55.414 0.782 RESID 7 (L): CB 44.044 44.044 41.850 2.194 RESID 7 (L): H 7.929 7.929 8.283 -0.354 RESID 8 (Y): N 119.529 119.529 124.284 -4.755 RESID 8 (Y): HA 4.970 4.970 4.893 0.077 RESID 8 (Y): CA 55.908 55.908 55.863 0.045 RESID 8 (Y): CB 39.005 39.005 39.150 -0.145 RESID 8 (Y): H 8.357 8.357 8.597 -0.239 RESID 9 (Y): N 122.356 122.356 120.214 2.142 RESID 9 (Y): HA 4.432 4.432 4.706 -0.274 RESID 9 (Y): CA 58.389 58.389 57.378 1.011 RESID 9 (Y): CB 42.339 42.339 42.441 -0.102 RESID 9 (Y): H 7.075 7.075 7.565 -0.490 RESID 10 (L): N 128.807 128.807 128.213 0.594 RESID 10 (L): HA 4.961 4.961 4.361 0.600 RESID 10 (L): CA 54.047 54.047 54.202 -0.155 RESID 10 (L): CB 45.521 45.521 43.681 1.840 RESID 10 (L): H 7.798 7.798 8.023 -0.225 RESID 11 (Q): N 121.025 121.025 123.570 -2.545 RESID 11 (Q): HA 4.416 4.416 4.415 0.001 RESID 11 (Q): CA 54.289 54.289 54.615 -0.326 RESID 11 (Q): CB 34.098 34.098 32.728 1.370 RESID 11 (Q): H 8.008 8.008 7.585 0.423 RESID 12 (I): N 125.160 125.160 120.933 4.227 RESID 12 (I): HA 4.249 4.249 3.774 0.475 RESID 12 (I): CA 63.553 63.553 62.915 0.638 RESID 12 (I): CB 38.447 38.447 37.291 1.156 RESID 12 (I): H 9.732 9.732 8.839 0.893 RESID 13 (T): N 117.703 117.703 110.000 7.703 RESID 13 (T): HA 4.701 4.701 3.885 0.816 RESID 13 (T): CA 61.698 61.698 65.659 -3.961 RESID 13 (T): CB 69.497 69.497 67.926 1.571 RESID 13 (T): H 9.296 9.296 8.329 0.967 RESID 14 (G): N 110.292 110.292 106.538 3.754 RESID 14 (G): CA 46.544 46.544 44.105 2.439 RESID 14 (G): H 7.996 7.996 7.990 0.006 RESID 15 (I): N 120.779 120.779 121.863 -1.084 RESID 15 (I): HA 5.676 5.676 5.616 0.060 RESID 15 (I): CA 60.444 60.444 59.846 0.598 RESID 15 (I): CB 44.301 44.301 42.175 2.126 RESID 15 (I): H 9.027 9.027 8.930 0.097 RESID 16 (T): N 117.111 117.111 119.914 -2.803 RESID 16 (T): HA 4.127 4.127 4.517 -0.390 RESID 16 (T): CA 60.966 60.966 60.544 0.422 RESID 16 (T): CB 67.596 67.596 70.253 -2.657 RESID 16 (T): H 8.638 8.638 9.025 -0.387 RESID 17 (S): N 111.373 111.373 113.916 -2.543 RESID 17 (S): HA 5.502 5.502 4.837 0.665 RESID 17 (S): CA 57.321 57.321 55.586 1.735 RESID 17 (S): CB 66.997 66.997 65.793 1.204 RESID 17 (S): H 8.606 8.606 8.005 0.601 RESID 18 (D): N 119.183 119.183 122.333 -3.150 RESID 18 (D): HA 3.403 3.403 4.033 -0.630 RESID 18 (D): CA 56.382 56.382 56.950 -0.568 RESID 18 (D): CB 39.421 39.421 40.975 -1.554 RESID 18 (D): H 9.272 9.272 7.858 1.414 RESID 19 (G): N 108.000 108.000 105.006 2.994 RESID 19 (G): CA 46.455 46.455 45.648 0.807 RESID 19 (G): H 7.880 7.880 7.938 -0.058 RESID 20 (N): N 120.069 120.069 117.927 2.142 RESID 20 (N): HA 4.619 4.619 4.764 -0.145 RESID 20 (N): CA 52.236 52.236 52.024 0.212 RESID 20 (N): CB 36.085 36.085 38.921 -2.836 RESID 20 (N): H 6.957 6.957 7.302 -0.345 RESID 21 (D): N 117.270 117.270 119.973 -2.703 RESID 21 (D): HA 4.108 4.108 4.436 -0.328 RESID 21 (D): CA 55.822 55.822 55.706 0.116 RESID 21 (D): CB 39.251 39.251 39.995 -0.744 RESID 21 (D): H 7.859 7.859 7.853 0.006 RESID 22 (F): N 105.457 105.457 112.136 -6.679 RESID 22 (F): HA 3.230 3.230 3.807 -0.577 RESID 22 (F): CA 59.664 59.664 58.618 1.046 RESID 22 (F): CB 36.228 36.228 35.945 0.283 RESID 22 (F): H 6.915 6.915 7.723 -0.808 RESID 23 (A): N 118.515 118.515 122.133 -3.618 RESID 23 (A): HA 4.434 4.434 4.187 0.247 RESID 23 (A): CA 51.650 51.650 51.907 -0.257 RESID 23 (A): CB 17.963 17.963 17.758 0.205 RESID 23 (A): H 6.692 6.692 7.389 -0.697 RESID 24 (W): N 129.573 129.573 123.501 6.072 RESID 24 (W): HA 3.946 3.946 4.493 -0.547 RESID 24 (W): CA 59.969 59.969 58.608 1.361 RESID 24 (W): CB 29.788 29.788 29.844 -0.056 RESID 24 (W): H 8.660 8.660 7.825 0.835 RESID 25 (D): N 122.318 122.318 117.483 4.835 RESID 25 (D): HA 5.139 5.139 4.240 0.899 RESID 25 (D): CA 54.279 54.279 55.386 -1.107 RESID 25 (D): CB 42.699 42.699 40.702 1.997 RESID 25 (D): H 9.024 9.024 8.286 0.738 RESID 26 (N): N 121.192 121.192 118.984 2.208 RESID 26 (N): HA 5.113 5.113 4.707 0.406 RESID 26 (N): CA 53.635 53.635 54.040 -0.405 RESID 26 (N): CB 39.832 39.832 38.732 1.100 RESID 26 (N): H 8.724 8.724 8.414 0.310 RESID 27 (L): N 120.887 120.887 125.653 -4.766 RESID 27 (L): HA 4.965 4.965 4.476 0.489 RESID 27 (L): CA 53.516 53.516 55.042 -1.526 RESID 27 (L): CB 45.143 45.143 42.646 2.497 RESID 27 (L): H 7.717 7.717 8.216 -0.499 RESID 28 (T): N 111.864 111.864 116.311 -4.447 RESID 28 (T): HA 4.645 4.645 4.302 0.343 RESID 28 (T): CA 60.667 60.667 62.340 -1.673 RESID 28 (T): CB 71.081 71.081 69.163 1.918 RESID 28 (T): H 8.503 8.503 8.378 0.125 RESID 29 (S): N 114.057 114.057 117.209 -3.152 RESID 29 (S): HA 4.145 4.145 4.198 -0.053 RESID 29 (S): CA 61.268 61.268 60.723 0.545 RESID 29 (S): CB 63.402 63.402 63.181 0.221 RESID 29 (S): H 8.632 8.632 8.677 -0.045 RESID 30 (S): N 111.758 111.758 110.860 0.898 RESID 30 (S): HA 4.438 4.438 5.053 -0.615 RESID 30 (S): CA 58.571 58.571 56.807 1.764 RESID 30 (S): CB 63.762 63.762 63.240 0.522 RESID 30 (S): H 7.840 7.840 7.792 0.048 RESID 31 (Q): N 121.686 121.686 123.124 -1.438 RESID 31 (Q): HA 4.330 4.330 4.142 0.188 RESID 31 (Q): CA 57.007 57.007 57.831 -0.824 RESID 31 (Q): CB 30.579 30.579 29.407 1.172 RESID 31 (Q): H 7.385 7.385 7.608 -0.223 RESID 32 (T): N 110.118 110.118 109.844 0.274 RESID 32 (T): HA 4.594 4.594 4.702 -0.108 RESID 32 (T): CA 61.696 61.696 61.430 0.266 RESID 32 (T): CB 69.776 69.776 70.587 -0.811 RESID 32 (T): H 8.275 8.275 8.394 -0.119 RESID 33 (K): N 120.068 120.068 121.111 -1.043 RESID 33 (K): HA 5.196 5.196 4.849 0.347 RESID 33 (K): CA 54.138 54.138 54.891 -0.753 RESID 33 (K): CB 35.450 35.450 36.295 -0.845 RESID 33 (K): H 7.418 7.418 7.388 0.030 RESID 34 (A): N 128.412 128.412 125.404 3.008 RESID 34 (A): HA 4.242 4.242 4.629 -0.387 RESID 34 (A): CA 50.728 50.728 51.216 -0.488 RESID 34 (A): CB 17.487 17.487 18.319 -0.832 RESID 34 (A): H 8.652 8.652 8.590 0.062 RESID 35 (P): HA 4.249 4.249 4.301 -0.052 RESID 35 (P): CA 64.902 64.902 63.714 1.188 RESID 35 (P): CB 32.737 32.737 32.441 0.297 RESID 36 (N): N 114.604 114.604 115.798 -1.194 RESID 36 (N): HA 5.118 5.118 4.814 0.304 RESID 36 (N): CA 51.766 51.766 51.827 -0.061 RESID 36 (N): CB 42.006 42.006 41.159 0.847 RESID 36 (N): H 8.461 8.461 7.919 0.542 RESID 37 (V): N 122.749 122.749 121.258 1.491 RESID 37 (V): HA 3.640 3.640 4.196 -0.556 RESID 37 (V): CA 63.885 63.885 62.935 0.950 RESID 37 (V): CB 32.377 32.377 31.795 0.582 RESID 37 (V): H 8.401 8.401 8.404 -0.003 RESID 38 (L): N 127.355 127.355 130.273 -2.918 RESID 38 (L): HA 4.332 4.332 4.322 0.010 RESID 38 (L): CA 54.051 54.051 54.193 -0.142 RESID 38 (L): CB 41.542 41.542 40.119 1.423 RESID 38 (L): H 8.614 8.614 8.725 -0.111 RESID 39 (K): N 121.057 121.057 123.374 -2.317 RESID 39 (K): HA 4.398 4.398 4.170 0.228 RESID 39 (K): CA 56.150 56.150 56.985 -0.835 RESID 39 (K): CB 33.264 33.264 32.778 0.486 RESID 39 (K): H 7.744 7.744 7.859 -0.115 RESID 40 (G): N 108.549 108.549 108.489 0.060 RESID 40 (G): CA 44.866 44.866 45.418 -0.552 RESID 40 (G): H 9.081 9.081 8.452 0.629 RESID 41 (N): N 116.858 116.858 119.352 -2.494 RESID 41 (N): HA 5.045 5.045 4.670 0.375 RESID 41 (N): CA 54.501 54.501 53.129 1.372 RESID 41 (N): CB 42.406 42.406 40.145 2.261 RESID 41 (N): H 9.194 9.194 8.406 0.788 RESID 42 (K): N 122.525 122.525 122.351 0.174 RESID 42 (K): HA 4.536 4.536 4.196 0.340 RESID 42 (K): CA 56.312 56.312 55.099 1.212 RESID 42 (K): CB 36.099 36.099 30.828 5.271 RESID 42 (K): H 9.008 9.008 7.949 1.059 RESID 43 (L): N 123.591 123.591 128.082 -4.491 RESID 43 (L): HA 4.286 4.286 4.211 0.075 RESID 43 (L): CA 53.263 53.263 53.660 -0.397 RESID 43 (L): CB 45.258 45.258 42.753 2.505 RESID 43 (L): H 8.646 8.646 8.822 -0.176 RESID 44 (Y): N 122.012 122.012 125.671 -3.659 RESID 44 (Y): HA 5.817 5.817 5.505 0.312 RESID 44 (Y): CA 56.192 56.192 55.665 0.527 RESID 44 (Y): CB 41.330 41.330 39.246 2.084 RESID 44 (Y): H 8.332 8.332 8.827 -0.495 RESID 45 (V): N 115.435 115.435 123.688 -8.253 RESID 45 (V): HA 5.229 5.229 4.791 0.438 RESID 45 (V): CA 59.920 59.920 61.173 -1.253 RESID 45 (V): CB 37.170 37.170 32.938 4.232 RESID 45 (V): H 8.929 8.929 8.565 0.364 RESID 46 (K): N 125.844 125.844 129.198 -3.354 RESID 46 (K): HA 4.860 4.860 4.062 0.798 RESID 46 (K): CA 54.298 54.298 54.206 0.092 RESID 46 (K): CB 35.443 35.443 31.022 4.421 RESID 46 (K): H 8.572 8.572 8.823 -0.251 RESID 47 (A): N 126.925 126.925 127.731 -0.806 RESID 47 (A): HA 5.251 5.251 4.441 0.810 RESID 47 (A): CA 50.712 50.712 50.532 0.180 RESID 47 (A): CB 23.887 23.887 19.054 4.833 RESID 47 (A): H 9.421 9.421 7.838 1.583 RESID 48 (R): N 122.897 122.897 127.082 -4.185 RESID 48 (R): HA 5.347 5.347 4.000 1.347 RESID 48 (R): CA 55.495 55.495 56.170 -0.675 RESID 48 (R): CB 32.687 32.687 29.699 2.988 RESID 48 (R): H 8.971 8.971 7.454 1.517 RESID 49 (F): N 125.947 125.947 128.423 -2.476 RESID 49 (F): HA 5.036 5.036 4.779 0.257 RESID 49 (F): CA 55.820 55.820 57.222 -1.402 RESID 49 (F): CB 41.379 41.379 39.167 2.212 RESID 49 (F): H 9.532 9.532 7.841 1.691 RESID 50 (M): N 117.441 117.441 124.225 -6.784 RESID 50 (M): HA 5.043 5.043 4.853 0.190 RESID 50 (M): CA 54.494 54.494 53.731 0.763 RESID 50 (M): CB 33.356 33.356 30.888 2.468 RESID 50 (M): H 8.463 8.463 7.942 0.521 RESID 51 (G): N 110.428 110.428 110.973 -0.545 RESID 51 (G): CA 44.748 44.748 44.391 0.357 RESID 51 (G): H 7.771 7.771 7.830 -0.059 RESID 52 (Y): N 115.879 115.879 121.038 -5.159 RESID 52 (Y): HA 4.635 4.635 4.659 -0.024 RESID 52 (Y): CA 58.678 58.678 59.944 -1.266 RESID 52 (Y): CB 41.034 41.034 39.682 1.351 RESID 52 (Y): H 8.714 8.714 8.883 -0.169 RESID 53 (T): N 117.451 117.451 119.890 -2.439 RESID 53 (T): HA 4.701 4.701 4.567 0.134 RESID 53 (T): CA 59.819 59.819 61.756 -1.937 RESID 53 (T): CB 70.062 70.062 69.928 0.133 RESID 53 (T): H 7.561 7.561 8.380 -0.819 RESID 54 (K): N 124.003 124.003 127.620 -3.617 RESID 54 (K): HA 4.343 4.343 4.497 -0.154 RESID 54 (K): CA 55.678 55.678 55.477 0.201 RESID 54 (K): CB 34.155 34.155 32.572 1.583 RESID 54 (K): H 8.531 8.531 8.574 -0.043 RESID 55 (L): N 121.974 121.974 123.235 -1.261 RESID 55 (L): HA 4.519 4.519 4.584 -0.065 RESID 55 (L): CA 56.703 56.703 55.092 1.611 RESID 55 (L): CB 45.182 45.182 43.124 2.058 RESID 55 (L): H 8.099 8.099 7.817 0.282 RESID 56 (T): N 122.441 122.441 119.495 2.946 RESID 56 (T): HA 4.658 4.658 4.590 0.068 RESID 56 (T): CA 62.633 62.633 62.075 0.558 RESID 56 (T): CB 69.256 69.256 69.974 -0.718 RESID 56 (T): H 7.980 7.980 7.889 0.091 RESID 57 (V): N 125.097 125.097 124.725 0.372 RESID 57 (V): HA 4.137 4.137 4.616 -0.479 RESID 57 (V): CA 61.399 61.399 61.052 0.347 RESID 57 (V): CB 35.290 35.290 35.777 -0.487 RESID 57 (V): H 9.314 9.314 9.183 0.131 RESID 58 (I): N 123.690 123.690 122.831 0.859 RESID 58 (I): HA 4.146 4.146 4.545 -0.399 RESID 58 (I): CA 61.340 61.340 61.091 0.249 RESID 58 (I): CB 41.556 41.556 40.267 1.289 RESID 58 (I): H 7.076 7.076 9.015 -1.939 RESID 59 (T): N 124.920 124.920 120.674 4.246 RESID 59 (T): HA 4.302 4.302 4.309 -0.007 RESID 59 (T): CA 64.250 64.250 64.054 0.196 RESID 59 (T): CB 69.107 69.107 69.103 0.004 RESID 59 (T): H 8.981 8.981 8.846 0.135 RESID 60 (G): N 113.283 113.283 108.796 4.487 RESID 60 (G): CA 44.153 44.153 45.839 -1.686 RESID 60 (G): H 8.952 8.952 7.672 1.280 RESID 61 (K): N 119.343 119.343 119.720 -0.377 RESID 61 (K): HA 3.902 3.902 4.204 -0.302 RESID 61 (K): CA 58.796 58.796 58.718 0.078 RESID 61 (K): CB 33.104 33.104 32.506 0.598 RESID 61 (K): H 8.221 8.221 7.961 0.260 RESID 62 (D): N 116.584 116.584 117.975 -1.391 RESID 62 (D): HA 4.346 4.346 4.536 -0.190 RESID 62 (D): CA 55.107 55.107 53.970 1.137 RESID 62 (D): CB 40.311 40.311 40.196 0.115 RESID 62 (D): H 8.664 8.664 7.942 0.722 RESID 63 (G): N 104.314 104.314 108.649 -4.335 RESID 63 (G): CA 46.108 46.108 45.167 0.941 RESID 63 (G): H 8.081 8.081 8.016 0.065 RESID 64 (K): N 118.980 118.980 118.608 0.372 RESID 64 (K): HA 4.132 4.132 4.532 -0.400 RESID 64 (K): CA 56.052 56.052 53.775 2.277 RESID 64 (K): CB 33.457 33.457 35.129 -1.672 RESID 64 (K): H 7.218 7.218 8.358 -1.140 RESID 65 (N): N 116.561 116.561 119.325 -2.764 RESID 65 (N): HA 4.775 4.775 4.848 -0.073 RESID 65 (N): CA 51.997 51.997 53.216 -1.219 RESID 65 (N): CB 37.931 37.931 37.956 -0.025 RESID 65 (N): H 8.599 8.599 8.494 0.105 RESID 66 (L): N 125.667 125.667 127.844 -2.177 RESID 66 (L): HA 4.282 4.282 3.974 0.308 RESID 66 (L): CA 56.524 56.524 58.156 -1.632 RESID 66 (L): CB 44.040 44.040 41.877 2.163 RESID 66 (L): H 9.476 9.476 9.157 0.319 RESID 67 (L): N 113.902 113.902 117.065 -3.163 RESID 67 (L): HA 4.409 4.409 4.326 0.083 RESID 67 (L): CA 56.196 56.196 56.809 -0.613 RESID 67 (L): CB 42.199 42.199 42.090 0.109 RESID 67 (L): H 7.632 7.632 8.189 -0.557 RESID 68 (Y): N 118.205 118.205 116.678 1.527 RESID 68 (Y): HA 4.439 4.439 4.555 -0.116 RESID 68 (Y): CA 59.687 59.687 58.298 1.389 RESID 68 (Y): CB 39.234 39.234 40.276 -1.042 RESID 68 (Y): H 7.273 7.273 7.999 -0.726 RESID 69 (N): N 112.856 112.856 118.459 -5.603 RESID 69 (N): HA 4.672 4.672 4.418 0.254 RESID 69 (N): CA 52.161 52.161 55.548 -3.387 RESID 69 (N): CB 38.723 38.723 39.559 -0.836 RESID 69 (N): H 7.522 7.522 8.004 -0.482 RESID 70 (G): N 104.336 104.336 105.346 -1.010 RESID 70 (G): CA 46.230 46.230 45.584 0.646 RESID 70 (G): H 7.333 7.333 7.785 -0.452 RESID 71 (T): N 115.586 115.586 118.278 -2.692 RESID 71 (T): HA 3.955 3.955 4.258 -0.303 RESID 71 (T): CA 66.395 66.395 63.270 3.125 RESID 71 (T): CB 68.565 68.565 69.095 -0.530 RESID 71 (T): H 7.985 7.985 8.161 -0.176 RESID 72 (A): N 117.985 117.985 125.390 -7.405 RESID 72 (A): HA 5.192 5.192 4.478 0.714 RESID 72 (A): CA 49.762 49.762 52.663 -2.901 RESID 72 (A): CB 23.334 23.334 19.616 3.719 RESID 72 (A): H 7.621 7.621 8.252 -0.631 RESID 73 (K): N 115.606 115.606 124.752 -9.146 RESID 73 (K): HA 4.664 4.664 4.635 0.029 RESID 73 (K): CA 55.293 55.293 55.896 -0.603 RESID 73 (K): CB 36.902 36.902 35.934 0.968 RESID 73 (K): H 8.527 8.527 8.217 0.310 RESID 74 (M): N 125.163 125.163 125.895 -0.732 RESID 74 (M): HA 4.803 4.803 4.657 0.146 RESID 74 (M): CA 55.137 55.137 56.295 -1.158 RESID 74 (M): CB 32.012 32.012 32.879 -0.867 RESID 74 (M): H 8.980 8.980 8.994 -0.014 RESID 75 (F): N 120.436 120.436 121.809 -1.373 RESID 75 (F): HA 4.858 4.858 4.913 -0.055 RESID 75 (F): CA 56.473 56.473 57.057 -0.584 RESID 75 (F): CB 41.018 41.018 39.788 1.230 RESID 75 (F): H 8.042 8.042 8.245 -0.203 RESID 76 (K): N 121.509 121.509 120.629 0.880 RESID 76 (K): HA 4.217 4.217 4.414 -0.197 RESID 76 (K): CA 56.856 56.856 56.087 0.769 RESID 76 (K): CB 35.568 35.568 34.788 0.780 RESID 76 (K): H 6.939 6.939 7.513 -0.574 RESID 77 (S): N 116.975 116.975 120.788 -3.813 RESID 77 (S): HA 5.264 5.264 5.161 0.103 RESID 77 (S): CA 56.777 56.777 57.842 -1.065 RESID 77 (S): CB 65.133 65.133 64.146 0.987 RESID 77 (S): H 8.213 8.213 8.691 -0.478 RESID 78 (D): N 124.581 124.581 124.839 -0.258 RESID 78 (D): HA 5.153 5.153 4.825 0.328 RESID 78 (D): CA 53.149 53.149 53.608 -0.460 RESID 78 (D): CB 44.246 44.246 43.776 0.470 RESID 78 (D): H 9.438 9.438 8.632 0.806 RESID 79 (A): N 125.561 125.561 121.895 3.666 RESID 79 (A): HA 3.756 3.756 4.625 -0.869 RESID 79 (A): CA 52.943 52.943 51.051 1.892 RESID 79 (A): CB 19.678 19.678 21.420 -1.742 RESID 79 (A): H 8.612 8.612 8.334 0.278 RESID 80 (I): N 122.366 122.366 122.626 -0.260 RESID 80 (I): HA 3.892 3.892 4.325 -0.433 RESID 80 (I): CA 60.473 60.473 60.302 0.171 RESID 80 (I): CB 38.791 38.791 38.784 0.007 RESID 80 (I): H 8.170 8.170 8.113 0.057 RESID 81 (L): N 125.532 125.532 126.494 -0.962 RESID 81 (L): HA 4.740 4.740 4.833 -0.093 RESID 81 (L): CA 53.904 53.904 54.578 -0.674 RESID 81 (L): CB 43.881 43.881 42.441 1.440 RESID 81 (L): H 8.322 8.322 8.501 -0.179 RESID 82 (G): N 108.372 108.372 111.504 -3.132 RESID 82 (G): CA 43.830 43.830 45.371 -1.541 RESID 82 (G): H 8.841 8.841 8.795 0.046 RESID 83 (Q): N 120.869 120.869 118.794 2.075 RESID 83 (Q): HA 4.010 4.010 4.601 -0.591 RESID 83 (Q): CA 57.694 57.694 55.737 1.957 RESID 83 (Q): CB 28.845 28.845 29.210 -0.365 RESID 83 (Q): H 8.607 8.607 8.198 0.409 RESID 84 (N): N 115.867 115.867 119.012 -3.145 RESID 84 (N): HA 4.389 4.389 4.712 -0.323 RESID 84 (N): CA 54.010 54.010 53.412 0.598 RESID 84 (N): CB 37.554 37.554 38.927 -1.373 RESID 84 (N): H 8.693 8.693 8.194 0.499 RESID 85 (K): N 108.635 108.635 119.235 -10.600 RESID 85 (K): HA 3.503 3.503 3.999 -0.496 RESID 85 (K): CA 58.260 58.260 56.690 1.570 RESID 85 (K): CB 29.406 29.406 31.706 -2.300 RESID 85 (K): H 8.056 8.056 8.061 -0.005 RESID 86 (V): N 116.401 116.401 119.467 -3.066 RESID 86 (V): HA 3.961 3.961 4.239 -0.278 RESID 86 (V): CA 61.851 61.851 60.590 1.261 RESID 86 (V): CB 33.329 33.329 33.734 -0.405 RESID 86 (V): H 6.867 6.867 7.510 -0.643 RESID 87 (V): N 125.522 125.522 130.454 -4.932 RESID 87 (V): HA 3.881 3.881 3.945 -0.064 RESID 87 (V): CA 64.044 64.044 63.427 0.617 RESID 87 (V): CB 31.751 31.751 30.607 1.144 RESID 87 (V): H 8.340 8.340 8.697 -0.357 RESID 88 (I): N 120.175 120.175 120.686 -0.511 RESID 88 (I): HA 4.417 4.417 4.270 0.147 RESID 88 (I): CA 61.068 61.068 61.340 -0.272 RESID 88 (I): CB 39.827 39.827 38.568 1.259 RESID 88 (I): H 8.441 8.441 8.012 0.429 RESID 89 (G): N 108.028 108.028 105.975 2.053 RESID 89 (G): CA 46.084 46.084 45.089 0.995 RESID 89 (G): H 7.237 7.237 7.067 0.170 RESID 90 (W): N 115.373 115.373 118.252 -2.879 RESID 90 (W): HA 5.214 5.214 5.129 0.085 RESID 90 (W): CA 57.922 57.922 56.504 1.419 RESID 90 (W): CB 35.848 35.848 33.345 2.503 RESID 90 (W): H 9.234 9.234 7.997 1.237 RESID 91 (D): N 121.465 121.465 124.108 -2.643 RESID 91 (D): HA 5.721 5.721 4.558 1.163 RESID 91 (D): CA 54.299 54.299 53.588 0.711 RESID 91 (D): CB 42.900 42.900 40.069 2.831 RESID 91 (D): H 9.127 9.127 8.691 0.436 RESID 92 (K): N 120.982 120.982 124.130 -3.148 RESID 92 (K): HA 4.849 4.849 4.328 0.521 RESID 92 (K): CA 55.367 55.367 55.847 -0.480 RESID 92 (K): CB 37.035 37.035 32.042 4.993 RESID 92 (K): H 9.374 9.374 7.944 1.430 RESID 93 (Y): N 118.204 118.204 123.528 -5.324 RESID 93 (Y): HA 5.279 5.279 4.603 0.676 RESID 93 (Y): CA 55.940 55.940 57.042 -1.102 RESID 93 (Y): CB 39.898 39.898 40.227 -0.329 RESID 93 (Y): H 7.840 7.840 8.353 -0.513 RESID 94 (F): N 117.039 117.039 115.217 1.822 RESID 94 (F): HA 5.810 5.810 5.103 0.707 RESID 94 (F): CA 56.340 56.340 57.403 -1.063 RESID 94 (F): CB 43.479 43.479 44.111 -0.632 RESID 94 (F): H 9.448 9.448 8.578 0.870 RESID 95 (E): N 122.322 122.322 123.049 -0.727 RESID 95 (E): HA 4.855 4.855 5.095 -0.240 RESID 95 (E): CA 54.866 54.866 55.237 -0.371 RESID 95 (E): CB 33.890 33.890 30.727 3.163 RESID 95 (E): H 9.395 9.395 9.010 0.385 RESID 96 (I): N 124.779 124.779 125.493 -0.714 RESID 96 (I): HA 4.629 4.629 4.408 0.221 RESID 96 (I): CA 58.571 58.571 58.812 -0.241 RESID 96 (I): CB 44.206 44.206 38.900 5.306 RESID 96 (I): H 9.298 9.298 8.613 0.685 RESID 97 (P): HA 4.554 4.554 4.718 -0.164 RESID 97 (P): CA 63.286 63.286 62.620 0.666 RESID 97 (P): CB 31.647 31.647 32.099 -0.452 RESID 98 (M): N 124.284 124.284 124.524 -0.240 RESID 98 (M): HA 3.785 3.785 4.127 -0.342 RESID 98 (M): CA 60.531 60.531 60.202 0.329 RESID 98 (M): CB 33.260 33.260 32.332 0.928 RESID 98 (M): H 8.441 8.441 8.141 0.300 RESID 99 (D): N 113.716 113.716 116.639 -2.923 RESID 99 (D): HA 4.476 4.476 4.491 -0.015 RESID 99 (D): CA 55.636 55.636 56.054 -0.418 RESID 99 (D): CB 40.444 40.444 40.485 -0.041 RESID 99 (D): H 8.722 8.722 8.660 0.062 RESID 100 (A): N 117.791 117.791 120.116 -2.325 RESID 100 (A): HA 4.403 4.403 4.638 -0.235 RESID 100 (A): CA 52.322 52.322 51.204 1.118 RESID 100 (A): CB 20.921 20.921 20.215 0.706 RESID 100 (A): H 7.428 7.428 7.450 -0.022 RESID 101 (L): N 117.260 117.260 119.888 -2.628 RESID 101 (L): HA 4.441 4.441 4.356 0.085 RESID 101 (L): CA 54.372 54.372 54.291 0.081 RESID 101 (L): CB 43.464 43.464 43.322 0.142 RESID 101 (L): H 7.063 7.063 7.540 -0.477 RESID 102 (Q): N 118.762 118.762 120.974 -2.212 RESID 102 (Q): HA 3.831 3.831 4.079 -0.248 RESID 102 (Q): CA 58.069 58.069 58.099 -0.030 RESID 102 (Q): CB 30.266 30.266 29.118 1.148 RESID 102 (Q): H 9.006 9.006 8.615 0.391 RESID 103 (D): N 115.635 115.635 116.407 -0.772 RESID 103 (D): HA 4.389 4.389 4.845 -0.456 RESID 103 (D): CA 52.518 52.518 52.979 -0.461 RESID 103 (D): CB 41.524 41.524 43.024 -1.500 RESID 103 (D): H 7.915 7.915 8.215 -0.300 RESID 104 (N): N 116.584 116.584 119.559 -2.975 RESID 104 (N): HA 4.268 4.268 4.133 0.135 RESID 104 (N): CA 51.699 51.699 53.282 -1.583 RESID 104 (N): CB 35.783 35.783 37.279 -1.496 RESID 104 (N): H 7.930 7.930 8.527 -0.597 RESID 105 (S): N 113.212 113.212 113.192 0.020 RESID 105 (S): HA 5.201 5.201 5.140 0.061 RESID 105 (S): CA 57.800 57.800 56.991 0.809 RESID 105 (S): CB 66.764 66.764 66.541 0.223 RESID 105 (S): H 7.787 7.787 7.852 -0.065 RESID 106 (I): N 116.188 116.188 120.991 -4.803 RESID 106 (I): HA 4.929 4.929 4.592 0.337 RESID 106 (I): CA 57.011 57.011 59.659 -2.648 RESID 106 (I): CB 42.277 42.277 42.126 0.151 RESID 106 (I): H 8.896 8.896 8.691 0.205 RESID 107 (Q): N 122.090 122.090 126.541 -4.451 RESID 107 (Q): HA 4.264 4.264 4.835 -0.571 RESID 107 (Q): CA 55.521 55.521 54.514 1.007 RESID 107 (Q): CB 33.421 33.421 32.753 0.668 RESID 107 (Q): H 7.300 7.300 8.493 -1.193 RESID 108 (I): N 125.164 125.164 125.008 0.156 RESID 108 (I): HA 4.322 4.322 4.606 -0.284 RESID 108 (I): CA 60.122 60.122 60.099 0.023 RESID 108 (I): CB 41.073 41.073 41.737 -0.664 RESID 108 (I): H 8.609 8.609 8.741 -0.132 RESID 109 (K): N 122.025 122.025 121.637 0.388 RESID 109 (K): HA 5.194 5.194 5.250 -0.056 RESID 109 (K): CA 54.037 54.037 54.170 -0.133 RESID 109 (K): CB 36.354 36.354 35.958 0.396 RESID 109 (K): H 8.217 8.217 8.820 -0.603 RESID 110 (A): N 120.594 120.594 124.090 -3.496 RESID 110 (A): HA 5.240 5.240 4.881 0.359 RESID 110 (A): CA 51.612 51.612 50.197 1.415 RESID 110 (A): CB 23.576 23.576 23.032 0.544 RESID 110 (A): H 8.799 8.799 8.889 -0.090 RESID 111 (L): N 121.646 121.646 120.710 0.936 RESID 111 (L): HA 3.512 3.512 4.082 -0.570 RESID 111 (L): CA 55.346 55.346 54.086 1.260 RESID 111 (L): CB 45.286 45.286 42.988 2.298 RESID 111 (L): H 8.338 8.338 7.364 0.974 RESID 112 (S): N 120.259 120.259 123.292 -3.033 RESID 112 (S): HA 4.696 4.696 4.367 0.329 RESID 112 (S): CA 57.812 57.812 61.692 -3.880 RESID 112 (S): CB 63.515 63.515 63.858 -0.343 RESID 112 (S): H 8.781 8.781 8.664 0.117 RESID 113 (S): N 111.196 111.196 112.725 -1.529 RESID 113 (S): HA 4.376 4.376 4.395 -0.019 RESID 113 (S): CA 57.787 57.787 58.545 -0.758 RESID 113 (S): CB 64.507 64.507 63.970 0.537 RESID 113 (S): H 7.714 7.714 7.702 0.012 RESID 114 (G): N 109.379 109.379 114.209 -4.830 RESID 114 (G): CA 47.633 47.633 44.965 2.668 RESID 114 (G): H 8.604 8.604 8.672 -0.068 RESID 115 (T): N 114.961 114.961 114.690 0.271 RESID 115 (T): HA 4.197 4.197 3.992 0.205 RESID 115 (T): CA 60.982 60.982 63.475 -2.494 RESID 115 (T): CB 69.092 69.092 68.746 0.346 RESID 115 (T): H 8.563 8.563 8.503 0.060 RESID 116 (T): N 118.347 118.347 116.500 1.847 RESID 116 (T): HA 4.291 4.291 4.362 -0.071 RESID 116 (T): CA 63.325 63.325 62.678 0.647 RESID 116 (T): CB 70.133 70.133 69.194 0.939 RESID 116 (T): H 8.165 8.165 7.580 0.585 RESID 117 (F): N 124.654 124.654 127.509 -2.855 RESID 117 (F): HA 4.750 4.750 4.934 -0.184 RESID 117 (F): CA 57.862 57.862 57.182 0.680 RESID 117 (F): CB 41.858 41.858 42.008 -0.150 RESID 117 (F): H 8.743 8.743 8.565 0.178 RESID 118 (V): N 120.346 120.346 126.449 -6.103 RESID 118 (V): HA 4.172 4.172 4.426 -0.254 RESID 118 (V): CA 61.661 61.661 61.045 0.616 RESID 118 (V): CB 33.699 33.699 33.404 0.295 RESID 118 (V): H 8.982 8.982 8.920 0.062 RESID 119 (Y): N 122.700 122.700 125.648 -2.948 RESID 119 (Y): HA 4.816 4.816 4.808 0.008 RESID 119 (Y): CA 57.229 57.229 56.752 0.477 RESID 119 (Y): CB 41.474 41.474 40.749 0.725 RESID 119 (Y): H 8.596 8.596 8.631 -0.035 RESID 120 (S): N 115.100 115.100 118.808 -3.708 RESID 120 (S): HA 4.787 4.787 4.564 0.223 RESID 120 (S): CA 58.372 58.372 57.713 0.659 RESID 120 (S): CB 65.952 65.952 65.281 0.671 RESID 120 (S): H 8.896 8.896 8.808 0.088 RESID 121 (Q): N 120.667 120.667 120.686 -0.019 RESID 121 (Q): HA 4.477 4.477 4.272 0.205 RESID 121 (Q): CA 55.807 55.807 56.035 -0.228 RESID 121 (Q): CB 29.004 29.004 29.594 -0.590 RESID 121 (Q): H 9.890 9.890 8.355 1.535 RESID 122 (K): N 124.483 124.483 123.958 0.525 RESID 122 (K): HA 4.689 4.689 4.281 0.408 RESID 122 (K): CA 55.656 55.656 56.266 -0.610 RESID 122 (K): CB 33.583 33.583 32.931 0.652 RESID 122 (K): H 8.490 8.490 8.437 0.053 RESID 123 (I): N 125.688 125.688 127.334 -1.646 RESID 123 (I): HA 4.537 4.537 4.630 -0.093 RESID 123 (I): CA 57.407 57.407 58.374 -0.967 RESID 123 (I): CB 38.308 38.308 38.773 -0.465 RESID 123 (I): H 8.619 8.619 8.248 0.371 RESID 124 (D): N 126.406 126.406 129.165 -2.759 RESID 124 (D): HA 4.981 4.981 4.835 0.146 RESID 124 (D): CA 54.125 54.125 56.758 -2.633 RESID 124 (D): CB 43.230 43.230 41.929 1.301 RESID 124 (D): H 8.478 8.478 8.132 0.346 RESID 125 (F): N 114.803 114.803 118.953 -4.150 RESID 125 (F): HA 5.054 5.054 5.007 0.047 RESID 125 (F): CA 55.698 55.698 56.024 -0.326 RESID 125 (F): CB 42.598 42.598 42.282 0.316 RESID 125 (F): H 7.887 7.887 8.395 -0.508 RESID 126 (E): N 118.039 118.039 119.800 -1.761 RESID 126 (E): HA 4.607 4.607 4.712 -0.105 RESID 126 (E): CA 54.591 54.591 55.212 -0.621 RESID 126 (E): CB 33.121 33.121 33.061 0.060 RESID 126 (E): H 9.213 9.213 9.041 0.172 RESID 127 (R): N 119.397 119.397 121.097 -1.700 RESID 127 (R): HA 4.955 4.955 5.212 -0.257 RESID 127 (R): CA 55.330 55.330 53.262 2.068 RESID 127 (R): CB 34.180 34.180 30.839 3.341 RESID 127 (R): H 8.413 8.413 8.672 -0.259 N HA C CA CB H RESID 3 (E): -1.195 -0.113 ----- 0.825 -0.002 0.421 RESID 4 (A): -1.057 -0.206 ----- -0.057 2.945 -0.397 RESID 5 (L): 0.771 0.059 ----- 0.458 2.292 -0.026 RESID 6 (P): ----- -0.646 ----- 1.843 -0.091 ----- RESID 7 (L): -2.503 0.107 ----- 0.782 2.194 -0.354 RESID 8 (Y): -4.755 0.077 ----- 0.045 -0.145 -0.239 RESID 9 (Y): 2.142 -0.274 ----- 1.011 -0.102 -0.490 RESID 10 (L): 0.594 0.600 ----- -0.155 1.840 -0.225 RESID 11 (Q): -2.545 0.001 ----- -0.326 1.370 0.423 RESID 12 (I): 4.227 0.475 ----- 0.638 1.156 0.893 RESID 13 (T): 7.703 0.816 ----- -3.961 1.571 0.967 RESID 14 (G): 3.754 ----- ----- 2.439 ----- 0.006 RESID 15 (I): -1.084 0.060 ----- 0.598 2.126 0.097 RESID 16 (T): -2.803 -0.390 ----- 0.422 -2.657 -0.387 RESID 17 (S): -2.543 0.665 ----- 1.735 1.204 0.601 RESID 18 (D): -3.150 -0.630 ----- -0.568 -1.554 1.414 RESID 19 (G): 2.994 ----- ----- 0.807 ----- -0.058 RESID 20 (N): 2.142 -0.145 ----- 0.212 -2.836 -0.345 RESID 21 (D): -2.703 -0.328 ----- 0.116 -0.744 0.006 RESID 22 (F): -6.679 -0.577 ----- 1.046 0.283 -0.808 RESID 23 (A): -3.618 0.247 ----- -0.257 0.205 -0.697 RESID 24 (W): 6.072 -0.547 ----- 1.361 -0.056 0.835 RESID 25 (D): 4.835 0.899 ----- -1.107 1.997 0.738 RESID 26 (N): 2.208 0.406 ----- -0.405 1.100 0.310 RESID 27 (L): -4.766 0.489 ----- -1.526 2.497 -0.499 RESID 28 (T): -4.447 0.343 ----- -1.673 1.918 0.125 RESID 29 (S): -3.152 -0.053 ----- 0.545 0.221 -0.045 RESID 30 (S): 0.898 -0.615 ----- 1.764 0.522 0.048 RESID 31 (Q): -1.438 0.188 ----- -0.824 1.172 -0.223 RESID 32 (T): 0.274 -0.108 ----- 0.266 -0.811 -0.119 RESID 33 (K): -1.043 0.347 ----- -0.753 -0.845 0.030 RESID 34 (A): 3.008 -0.387 ----- -0.488 -0.832 0.062 RESID 35 (P): ----- -0.052 ----- 1.188 0.297 ----- RESID 36 (N): -1.194 0.304 ----- -0.061 0.847 0.542 RESID 37 (V): 1.491 -0.556 ----- 0.950 0.582 -0.003 RESID 38 (L): -2.918 0.010 ----- -0.142 1.423 -0.111 RESID 39 (K): -2.317 0.228 ----- -0.835 0.486 -0.115 RESID 40 (G): 0.060 ----- ----- -0.552 ----- 0.629 RESID 41 (N): -2.494 0.375 ----- 1.372 2.261 0.788 RESID 42 (K): 0.174 0.340 ----- 1.212 5.271 1.059 RESID 43 (L): -4.491 0.075 ----- -0.397 2.505 -0.176 RESID 44 (Y): -3.659 0.312 ----- 0.527 2.084 -0.495 RESID 45 (V): -8.253 0.438 ----- -1.253 4.232 0.364 RESID 46 (K): -3.354 0.798 ----- 0.092 4.421 -0.251 RESID 47 (A): -0.806 0.810 ----- 0.180 4.833 1.583 RESID 48 (R): -4.185 1.347 ----- -0.675 2.988 1.517 RESID 49 (F): -2.476 0.257 ----- -1.402 2.212 1.691 RESID 50 (M): -6.784 0.190 ----- 0.763 2.468 0.521 RESID 51 (G): -0.545 ----- ----- 0.357 ----- -0.059 RESID 52 (Y): -5.159 -0.024 ----- -1.266 1.351 -0.169 RESID 53 (T): -2.439 0.134 ----- -1.937 0.133 -0.819 RESID 54 (K): -3.617 -0.154 ----- 0.201 1.583 -0.043 RESID 55 (L): -1.261 -0.065 ----- 1.611 2.058 0.282 RESID 56 (T): 2.946 0.068 ----- 0.558 -0.718 0.091 RESID 57 (V): 0.372 -0.479 ----- 0.347 -0.487 0.131 RESID 58 (I): 0.859 -0.399 ----- 0.249 1.289 -1.939 RESID 59 (T): 4.246 -0.007 ----- 0.196 0.004 0.135 RESID 60 (G): 4.487 ----- ----- -1.686 ----- 1.280 RESID 61 (K): -0.377 -0.302 ----- 0.078 0.598 0.260 RESID 62 (D): -1.391 -0.190 ----- 1.137 0.115 0.722 RESID 63 (G): -4.335 ----- ----- 0.941 ----- 0.065 RESID 64 (K): 0.372 -0.400 ----- 2.277 -1.672 -1.140 RESID 65 (N): -2.764 -0.073 ----- -1.219 -0.025 0.105 RESID 66 (L): -2.177 0.308 ----- -1.632 2.163 0.319 RESID 67 (L): -3.163 0.083 ----- -0.613 0.109 -0.557 RESID 68 (Y): 1.527 -0.116 ----- 1.389 -1.042 -0.726 RESID 69 (N): -5.603 0.254 ----- -3.387 -0.836 -0.482 RESID 70 (G): -1.010 ----- ----- 0.646 ----- -0.452 RESID 71 (T): -2.692 -0.303 ----- 3.125 -0.530 -0.176 RESID 72 (A): -7.405 0.714 ----- -2.901 3.719 -0.631 RESID 73 (K): -9.146 0.029 ----- -0.603 0.968 0.310 RESID 74 (M): -0.732 0.146 ----- -1.158 -0.867 -0.014 RESID 75 (F): -1.373 -0.055 ----- -0.584 1.230 -0.203 RESID 76 (K): 0.880 -0.197 ----- 0.769 0.780 -0.574 RESID 77 (S): -3.813 0.103 ----- -1.065 0.987 -0.478 RESID 78 (D): -0.258 0.328 ----- -0.460 0.470 0.806 RESID 79 (A): 3.666 -0.869 ----- 1.892 -1.742 0.278 RESID 80 (I): -0.260 -0.433 ----- 0.171 0.007 0.057 RESID 81 (L): -0.962 -0.093 ----- -0.674 1.440 -0.179 RESID 82 (G): -3.132 ----- ----- -1.541 ----- 0.046 RESID 83 (Q): 2.075 -0.591 ----- 1.957 -0.365 0.409 RESID 84 (N): -3.145 -0.323 ----- 0.598 -1.373 0.499 RESID 85 (K): -10.600 -0.496 ----- 1.570 -2.300 -0.005 RESID 86 (V): -3.066 -0.278 ----- 1.261 -0.405 -0.643 RESID 87 (V): -4.932 -0.064 ----- 0.617 1.144 -0.357 RESID 88 (I): -0.511 0.147 ----- -0.272 1.259 0.429 RESID 89 (G): 2.053 ----- ----- 0.995 ----- 0.170 RESID 90 (W): -2.879 0.085 ----- 1.419 2.503 1.237 RESID 91 (D): -2.643 1.163 ----- 0.711 2.831 0.436 RESID 92 (K): -3.148 0.521 ----- -0.480 4.993 1.430 RESID 93 (Y): -5.324 0.676 ----- -1.102 -0.329 -0.513 RESID 94 (F): 1.822 0.707 ----- -1.063 -0.632 0.870 RESID 95 (E): -0.727 -0.240 ----- -0.371 3.163 0.385 RESID 96 (I): -0.714 0.221 ----- -0.241 5.306 0.685 RESID 97 (P): ----- -0.164 ----- 0.666 -0.452 ----- RESID 98 (M): -0.240 -0.342 ----- 0.329 0.928 0.300 RESID 99 (D): -2.923 -0.015 ----- -0.418 -0.041 0.062 RESID 100 (A): -2.325 -0.235 ----- 1.118 0.706 -0.022 RESID 101 (L): -2.628 0.085 ----- 0.081 0.142 -0.477 RESID 102 (Q): -2.212 -0.248 ----- -0.030 1.148 0.391 RESID 103 (D): -0.772 -0.456 ----- -0.461 -1.500 -0.300 RESID 104 (N): -2.975 0.135 ----- -1.583 -1.496 -0.597 RESID 105 (S): 0.020 0.061 ----- 0.809 0.223 -0.065 RESID 106 (I): -4.803 0.337 ----- -2.648 0.151 0.205 RESID 107 (Q): -4.451 -0.571 ----- 1.007 0.668 -1.193 RESID 108 (I): 0.156 -0.284 ----- 0.023 -0.664 -0.132 RESID 109 (K): 0.388 -0.056 ----- -0.133 0.396 -0.603 RESID 110 (A): -3.496 0.359 ----- 1.415 0.544 -0.090 RESID 111 (L): 0.936 -0.570 ----- 1.260 2.298 0.974 RESID 112 (S): -3.033 0.329 ----- -3.880 -0.343 0.117 RESID 113 (S): -1.529 -0.019 ----- -0.758 0.537 0.012 RESID 114 (G): -4.830 ----- ----- 2.668 ----- -0.068 RESID 115 (T): 0.271 0.205 ----- -2.494 0.346 0.060 RESID 116 (T): 1.847 -0.071 ----- 0.647 0.939 0.585 RESID 117 (F): -2.855 -0.184 ----- 0.680 -0.150 0.178 RESID 118 (V): -6.103 -0.254 ----- 0.616 0.295 0.062 RESID 119 (Y): -2.948 0.008 ----- 0.477 0.725 -0.035 RESID 120 (S): -3.708 0.223 ----- 0.659 0.671 0.088 RESID 121 (Q): -0.019 0.205 ----- -0.228 -0.590 1.535 RESID 122 (K): 0.525 0.408 ----- -0.610 0.652 0.053 RESID 123 (I): -1.646 -0.093 ----- -0.967 -0.465 0.371 RESID 124 (D): -2.759 0.146 ----- -2.633 1.301 0.346 RESID 125 (F): -4.150 0.047 ----- -0.326 0.316 -0.508 RESID 126 (E): -1.761 -0.105 ----- -0.621 0.060 0.172 RESID 127 (R): -1.700 -0.257 ----- 2.068 3.341 -0.259 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 122 Average Difference: 1.515 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 116 Average Difference: -0.033 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 126 Average Difference: -0.032 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.770 ppm Count: 116 Average Difference: -0.790 +/- 1.591 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 122 Average Difference: -0.099 +/- 0.596 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.233 -0.008 RESID 2 (A): CA 53.090 53.090 52.211 0.879 RESID 2 (A): CB 19.515 19.515 19.291 0.224 RESID 3 (E): N 118.137 118.137 119.170 -1.033 RESID 3 (E): HA 4.145 4.145 4.283 -0.138 RESID 3 (E): CA 56.998 56.998 56.908 0.090 RESID 3 (E): CB 30.255 30.255 30.467 -0.212 RESID 3 (E): H 8.544 8.544 8.662 -0.118 RESID 4 (A): N 122.826 122.826 122.560 0.266 RESID 4 (A): HA 4.322 4.322 4.297 0.025 RESID 4 (A): CA 52.088 52.088 52.921 -0.833 RESID 4 (A): CB 19.640 19.640 17.597 2.043 RESID 4 (A): H 7.966 7.966 8.370 -0.404 RESID 5 (L): N 121.880 121.880 120.210 1.670 RESID 5 (L): HA 4.640 4.640 4.357 0.283 RESID 5 (L): CA 53.103 53.103 53.968 -0.865 RESID 5 (L): CB 42.954 42.954 42.026 0.928 RESID 5 (L): H 7.974 7.974 8.301 -0.327 RESID 6 (P): HA 4.260 4.260 4.719 -0.459 RESID 6 (P): CA 63.103 63.103 62.073 1.030 RESID 6 (P): CB 32.731 32.731 32.421 0.310 RESID 7 (L): N 119.980 119.980 122.993 -3.013 RESID 7 (L): HA 4.277 4.277 4.312 -0.035 RESID 7 (L): CA 56.196 56.196 54.353 1.843 RESID 7 (L): CB 44.044 44.044 40.856 3.188 RESID 7 (L): H 7.929 7.929 8.047 -0.118 RESID 8 (Y): N 119.529 119.529 123.914 -4.385 RESID 8 (Y): HA 4.970 4.970 4.635 0.335 RESID 8 (Y): CA 55.908 55.908 56.970 -1.062 RESID 8 (Y): CB 39.005 39.005 38.831 0.174 RESID 8 (Y): H 8.357 8.357 8.070 0.287 RESID 9 (Y): N 122.356 122.356 120.407 1.949 RESID 9 (Y): HA 4.432 4.432 4.655 -0.223 RESID 9 (Y): CA 58.389 58.389 57.943 0.446 RESID 9 (Y): CB 42.339 42.339 41.910 0.429 RESID 9 (Y): H 7.075 7.075 7.336 -0.261 RESID 10 (L): N 128.807 128.807 129.108 -0.301 RESID 10 (L): HA 4.961 4.961 4.971 -0.010 RESID 10 (L): CA 54.047 54.047 53.491 0.556 RESID 10 (L): CB 45.521 45.521 44.513 1.008 RESID 10 (L): H 7.798 7.798 8.034 -0.236 RESID 11 (Q): N 121.025 121.025 122.851 -1.826 RESID 11 (Q): HA 4.416 4.416 4.806 -0.390 RESID 11 (Q): CA 54.289 54.289 54.253 0.036 RESID 11 (Q): CB 34.098 34.098 33.356 0.742 RESID 11 (Q): H 8.008 8.008 7.618 0.390 RESID 12 (I): N 125.160 125.160 122.855 2.305 RESID 12 (I): HA 4.249 4.249 3.758 0.491 RESID 12 (I): CA 63.553 63.553 63.066 0.487 RESID 12 (I): CB 38.447 38.447 37.132 1.315 RESID 12 (I): H 9.732 9.732 9.369 0.363 RESID 13 (T): N 117.703 117.703 108.823 8.880 RESID 13 (T): HA 4.701 4.701 3.900 0.801 RESID 13 (T): CA 61.698 61.698 65.508 -3.811 RESID 13 (T): CB 69.497 69.497 67.802 1.695 RESID 13 (T): H 9.296 9.296 8.257 1.039 RESID 14 (G): N 110.292 110.292 106.811 3.481 RESID 14 (G): CA 46.544 46.544 44.066 2.478 RESID 14 (G): H 7.996 7.996 7.865 0.131 RESID 15 (I): N 120.779 120.779 121.210 -0.431 RESID 15 (I): HA 5.676 5.676 5.533 0.143 RESID 15 (I): CA 60.444 60.444 60.035 0.409 RESID 15 (I): CB 44.301 44.301 42.313 1.988 RESID 15 (I): H 9.027 9.027 8.652 0.375 RESID 16 (T): N 117.111 117.111 118.233 -1.122 RESID 16 (T): HA 4.127 4.127 4.476 -0.349 RESID 16 (T): CA 60.966 60.966 60.268 0.698 RESID 16 (T): CB 67.596 67.596 69.541 -1.945 RESID 16 (T): H 8.638 8.638 9.150 -0.512 RESID 17 (S): N 111.373 111.373 113.629 -2.256 RESID 17 (S): HA 5.502 5.502 4.913 0.589 RESID 17 (S): CA 57.321 57.321 56.833 0.488 RESID 17 (S): CB 66.997 66.997 65.945 1.052 RESID 17 (S): H 8.606 8.606 8.095 0.511 RESID 18 (D): N 119.183 119.183 123.808 -4.625 RESID 18 (D): HA 3.403 3.403 4.332 -0.929 RESID 18 (D): CA 56.382 56.382 56.952 -0.570 RESID 18 (D): CB 39.421 39.421 40.959 -1.538 RESID 18 (D): H 9.272 9.272 8.080 1.192 RESID 19 (G): N 108.000 108.000 104.606 3.394 RESID 19 (G): CA 46.455 46.455 45.141 1.314 RESID 19 (G): H 7.880 7.880 7.855 0.025 RESID 20 (N): N 120.069 120.069 119.239 0.830 RESID 20 (N): HA 4.619 4.619 4.793 -0.174 RESID 20 (N): CA 52.236 52.236 52.735 -0.499 RESID 20 (N): CB 36.085 36.085 40.108 -4.023 RESID 20 (N): H 6.957 6.957 7.694 -0.737 RESID 21 (D): N 117.270 117.270 119.928 -2.658 RESID 21 (D): HA 4.108 4.108 4.465 -0.357 RESID 21 (D): CA 55.822 55.822 55.797 0.025 RESID 21 (D): CB 39.251 39.251 39.529 -0.279 RESID 21 (D): H 7.859 7.859 7.772 0.087 RESID 22 (F): N 105.457 105.457 112.541 -7.084 RESID 22 (F): HA 3.230 3.230 3.651 -0.421 RESID 22 (F): CA 59.664 59.664 58.837 0.827 RESID 22 (F): CB 36.228 36.228 35.924 0.304 RESID 22 (F): H 6.915 6.915 7.619 -0.704 RESID 23 (A): N 118.515 118.515 122.221 -3.706 RESID 23 (A): HA 4.434 4.434 4.174 0.260 RESID 23 (A): CA 51.650 51.650 51.993 -0.343 RESID 23 (A): CB 17.963 17.963 17.804 0.159 RESID 23 (A): H 6.692 6.692 7.398 -0.706 RESID 24 (W): N 129.573 129.573 123.549 6.024 RESID 24 (W): HA 3.946 3.946 4.606 -0.660 RESID 24 (W): CA 59.969 59.969 58.091 1.878 RESID 24 (W): CB 29.788 29.788 29.909 -0.121 RESID 24 (W): H 8.660 8.660 7.889 0.771 RESID 25 (D): N 122.318 122.318 117.490 4.828 RESID 25 (D): HA 5.139 5.139 4.281 0.858 RESID 25 (D): CA 54.279 54.279 55.063 -0.784 RESID 25 (D): CB 42.699 42.699 40.065 2.634 RESID 25 (D): H 9.024 9.024 8.267 0.757 RESID 26 (N): N 121.192 121.192 115.676 5.516 RESID 26 (N): HA 5.113 5.113 4.466 0.647 RESID 26 (N): CA 53.635 53.635 53.639 -0.004 RESID 26 (N): CB 39.832 39.832 38.662 1.170 RESID 26 (N): H 8.724 8.724 8.268 0.456 RESID 27 (L): N 120.887 120.887 126.915 -6.028 RESID 27 (L): HA 4.965 4.965 4.501 0.464 RESID 27 (L): CA 53.516 53.516 54.771 -1.255 RESID 27 (L): CB 45.143 45.143 42.027 3.116 RESID 27 (L): H 7.717 7.717 8.080 -0.363 RESID 28 (T): N 111.864 111.864 114.713 -2.849 RESID 28 (T): HA 4.645 4.645 4.247 0.398 RESID 28 (T): CA 60.667 60.667 62.188 -1.521 RESID 28 (T): CB 71.081 71.081 69.649 1.432 RESID 28 (T): H 8.503 8.503 8.176 0.327 RESID 29 (S): N 114.057 114.057 119.025 -4.968 RESID 29 (S): HA 4.145 4.145 4.266 -0.121 RESID 29 (S): CA 61.268 61.268 60.759 0.509 RESID 29 (S): CB 63.402 63.402 63.016 0.386 RESID 29 (S): H 8.632 8.632 8.650 -0.018 RESID 30 (S): N 111.758 111.758 114.715 -2.957 RESID 30 (S): HA 4.438 4.438 4.555 -0.117 RESID 30 (S): CA 58.571 58.571 57.845 0.726 RESID 30 (S): CB 63.762 63.762 62.819 0.943 RESID 30 (S): H 7.840 7.840 8.006 -0.166 RESID 31 (Q): N 121.686 121.686 120.860 0.826 RESID 31 (Q): HA 4.330 4.330 4.140 0.190 RESID 31 (Q): CA 57.007 57.007 57.298 -0.291 RESID 31 (Q): CB 30.579 30.579 29.561 1.018 RESID 31 (Q): H 7.385 7.385 7.295 0.090 RESID 32 (T): N 110.118 110.118 111.437 -1.319 RESID 32 (T): HA 4.594 4.594 4.705 -0.111 RESID 32 (T): CA 61.696 61.696 61.381 0.315 RESID 32 (T): CB 69.776 69.776 70.476 -0.700 RESID 32 (T): H 8.275 8.275 8.191 0.084 RESID 33 (K): N 120.068 120.068 120.960 -0.892 RESID 33 (K): HA 5.196 5.196 4.832 0.364 RESID 33 (K): CA 54.138 54.138 55.528 -1.390 RESID 33 (K): CB 35.450 35.450 36.121 -0.671 RESID 33 (K): H 7.418 7.418 7.471 -0.053 RESID 34 (A): N 128.412 128.412 128.048 0.364 RESID 34 (A): HA 4.242 4.242 4.445 -0.203 RESID 34 (A): CA 50.728 50.728 51.549 -0.821 RESID 34 (A): CB 17.487 17.487 18.036 -0.549 RESID 34 (A): H 8.652 8.652 8.833 -0.181 RESID 35 (P): HA 4.249 4.249 4.267 -0.018 RESID 35 (P): CA 64.902 64.902 63.984 0.918 RESID 35 (P): CB 32.737 32.737 32.312 0.425 RESID 36 (N): N 114.604 114.604 113.672 0.932 RESID 36 (N): HA 5.118 5.118 4.791 0.327 RESID 36 (N): CA 51.766 51.766 52.185 -0.419 RESID 36 (N): CB 42.006 42.006 41.243 0.763 RESID 36 (N): H 8.461 8.461 7.844 0.617 RESID 37 (V): N 122.749 122.749 121.841 0.908 RESID 37 (V): HA 3.640 3.640 4.165 -0.524 RESID 37 (V): CA 63.885 63.885 62.865 1.020 RESID 37 (V): CB 32.377 32.377 31.897 0.480 RESID 37 (V): H 8.401 8.401 8.516 -0.115 RESID 38 (L): N 127.355 127.355 131.706 -4.351 RESID 38 (L): HA 4.332 4.332 4.323 0.009 RESID 38 (L): CA 54.051 54.051 54.378 -0.327 RESID 38 (L): CB 41.542 41.542 40.846 0.696 RESID 38 (L): H 8.614 8.614 8.227 0.387 RESID 39 (K): N 121.057 121.057 124.138 -3.081 RESID 39 (K): HA 4.398 4.398 4.346 0.052 RESID 39 (K): CA 56.150 56.150 57.060 -0.910 RESID 39 (K): CB 33.264 33.264 33.385 -0.121 RESID 39 (K): H 7.744 7.744 8.188 -0.444 RESID 40 (G): N 108.549 108.549 109.157 -0.608 RESID 40 (G): CA 44.866 44.866 45.142 -0.276 RESID 40 (G): H 9.081 9.081 8.413 0.668 RESID 41 (N): N 116.858 116.858 116.941 -0.083 RESID 41 (N): HA 5.045 5.045 4.682 0.363 RESID 41 (N): CA 54.501 54.501 53.122 1.379 RESID 41 (N): CB 42.406 42.406 40.158 2.248 RESID 41 (N): H 9.194 9.194 8.388 0.806 RESID 42 (K): N 122.525 122.525 122.046 0.479 RESID 42 (K): HA 4.536 4.536 3.955 0.581 RESID 42 (K): CA 56.312 56.312 56.105 0.207 RESID 42 (K): CB 36.099 36.099 30.931 5.168 RESID 42 (K): H 9.008 9.008 7.662 1.346 RESID 43 (L): N 123.591 123.591 127.509 -3.918 RESID 43 (L): HA 4.286 4.286 4.304 -0.018 RESID 43 (L): CA 53.263 53.263 53.062 0.201 RESID 43 (L): CB 45.258 45.258 42.442 2.816 RESID 43 (L): H 8.646 8.646 8.535 0.111 RESID 44 (Y): N 122.012 122.012 124.011 -1.999 RESID 44 (Y): HA 5.817 5.817 5.248 0.569 RESID 44 (Y): CA 56.192 56.192 56.827 -0.635 RESID 44 (Y): CB 41.330 41.330 38.353 2.977 RESID 44 (Y): H 8.332 8.332 8.224 0.108 RESID 45 (V): N 115.435 115.435 123.907 -8.472 RESID 45 (V): HA 5.229 5.229 4.714 0.515 RESID 45 (V): CA 59.920 59.920 61.634 -1.714 RESID 45 (V): CB 37.170 37.170 34.094 3.076 RESID 45 (V): H 8.929 8.929 8.768 0.161 RESID 46 (K): N 125.844 125.844 125.103 0.741 RESID 46 (K): HA 4.860 4.860 4.035 0.825 RESID 46 (K): CA 54.298 54.298 54.147 0.152 RESID 46 (K): CB 35.443 35.443 32.451 2.992 RESID 46 (K): H 8.572 8.572 8.888 -0.316 RESID 47 (A): N 126.925 126.925 128.599 -1.674 RESID 47 (A): HA 5.251 5.251 4.780 0.471 RESID 47 (A): CA 50.712 50.712 50.410 0.302 RESID 47 (A): CB 23.887 23.887 20.819 3.068 RESID 47 (A): H 9.421 9.421 7.855 1.566 RESID 48 (R): N 122.897 122.897 124.443 -1.546 RESID 48 (R): HA 5.347 5.347 4.137 1.210 RESID 48 (R): CA 55.495 55.495 55.729 -0.234 RESID 48 (R): CB 32.687 32.687 30.696 1.991 RESID 48 (R): H 8.971 8.971 7.886 1.085 RESID 49 (F): N 125.947 125.947 126.233 -0.286 RESID 49 (F): HA 5.036 5.036 5.096 -0.060 RESID 49 (F): CA 55.820 55.820 56.236 -0.416 RESID 49 (F): CB 41.379 41.379 40.346 1.033 RESID 49 (F): H 9.532 9.532 8.524 1.008 RESID 50 (M): N 117.441 117.441 124.269 -6.828 RESID 50 (M): HA 5.043 5.043 4.548 0.495 RESID 50 (M): CA 54.494 54.494 53.779 0.715 RESID 50 (M): CB 33.356 33.356 29.731 3.625 RESID 50 (M): H 8.463 8.463 8.775 -0.312 RESID 51 (G): N 110.428 110.428 108.622 1.806 RESID 51 (G): CA 44.748 44.748 44.591 0.157 RESID 51 (G): H 7.771 7.771 7.719 0.052 RESID 52 (Y): N 115.879 115.879 120.057 -4.178 RESID 52 (Y): HA 4.635 4.635 4.694 -0.059 RESID 52 (Y): CA 58.678 58.678 61.004 -2.326 RESID 52 (Y): CB 41.034 41.034 39.749 1.285 RESID 52 (Y): H 8.714 8.714 8.878 -0.164 RESID 53 (T): N 117.451 117.451 117.100 0.351 RESID 53 (T): HA 4.701 4.701 4.637 0.064 RESID 53 (T): CA 59.819 59.819 60.526 -0.707 RESID 53 (T): CB 70.062 70.062 70.314 -0.252 RESID 53 (T): H 7.561 7.561 8.288 -0.727 RESID 54 (K): N 124.003 124.003 122.992 1.011 RESID 54 (K): HA 4.343 4.343 4.590 -0.247 RESID 54 (K): CA 55.678 55.678 55.971 -0.292 RESID 54 (K): CB 34.155 34.155 33.020 1.135 RESID 54 (K): H 8.531 8.531 8.608 -0.077 RESID 55 (L): N 121.974 121.974 122.764 -0.790 RESID 55 (L): HA 4.519 4.519 4.688 -0.169 RESID 55 (L): CA 56.703 56.703 54.429 2.274 RESID 55 (L): CB 45.182 45.182 41.719 3.463 RESID 55 (L): H 8.099 8.099 7.603 0.496 RESID 56 (T): N 122.441 122.441 118.105 4.336 RESID 56 (T): HA 4.658 4.658 4.621 0.037 RESID 56 (T): CA 62.633 62.633 62.693 -0.060 RESID 56 (T): CB 69.256 69.256 69.789 -0.533 RESID 56 (T): H 7.980 7.980 8.022 -0.042 RESID 57 (V): N 125.097 125.097 127.039 -1.942 RESID 57 (V): HA 4.137 4.137 4.451 -0.314 RESID 57 (V): CA 61.399 61.399 60.820 0.579 RESID 57 (V): CB 35.290 35.290 35.580 -0.290 RESID 57 (V): H 9.314 9.314 9.154 0.160 RESID 58 (I): N 123.690 123.690 126.105 -2.415 RESID 58 (I): HA 4.146 4.146 4.504 -0.358 RESID 58 (I): CA 61.340 61.340 60.196 1.144 RESID 58 (I): CB 41.556 41.556 39.426 2.130 RESID 58 (I): H 7.076 7.076 8.672 -1.596 RESID 59 (T): N 124.920 124.920 122.172 2.748 RESID 59 (T): HA 4.302 4.302 4.232 0.070 RESID 59 (T): CA 64.250 64.250 65.288 -1.038 RESID 59 (T): CB 69.107 69.107 69.465 -0.358 RESID 59 (T): H 8.981 8.981 8.891 0.090 RESID 60 (G): N 113.283 113.283 106.868 6.415 RESID 60 (G): CA 44.153 44.153 45.255 -1.102 RESID 60 (G): H 8.952 8.952 7.693 1.259 RESID 61 (K): N 119.343 119.343 120.981 -1.638 RESID 61 (K): HA 3.902 3.902 4.054 -0.152 RESID 61 (K): CA 58.796 58.796 58.859 -0.063 RESID 61 (K): CB 33.104 33.104 32.137 0.967 RESID 61 (K): H 8.221 8.221 8.484 -0.263 RESID 62 (D): N 116.584 116.584 118.488 -1.904 RESID 62 (D): HA 4.346 4.346 4.504 -0.158 RESID 62 (D): CA 55.107 55.107 55.189 -0.082 RESID 62 (D): CB 40.311 40.311 40.782 -0.471 RESID 62 (D): H 8.664 8.664 8.161 0.503 RESID 63 (G): N 104.314 104.314 107.096 -2.782 RESID 63 (G): CA 46.108 46.108 45.712 0.396 RESID 63 (G): H 8.081 8.081 7.697 0.384 RESID 64 (K): N 118.980 118.980 117.970 1.010 RESID 64 (K): HA 4.132 4.132 4.435 -0.303 RESID 64 (K): CA 56.052 56.052 56.273 -0.221 RESID 64 (K): CB 33.457 33.457 34.227 -0.770 RESID 64 (K): H 7.218 7.218 8.242 -1.024 RESID 65 (N): N 116.561 116.561 118.394 -1.833 RESID 65 (N): HA 4.775 4.775 5.209 -0.434 RESID 65 (N): CA 51.997 51.997 53.655 -1.658 RESID 65 (N): CB 37.931 37.931 39.258 -1.327 RESID 65 (N): H 8.599 8.599 8.118 0.481 RESID 66 (L): N 125.667 125.667 124.606 1.061 RESID 66 (L): HA 4.282 4.282 4.071 0.211 RESID 66 (L): CA 56.524 56.524 58.185 -1.661 RESID 66 (L): CB 44.040 44.040 41.917 2.123 RESID 66 (L): H 9.476 9.476 9.237 0.239 RESID 67 (L): N 113.902 113.902 118.937 -5.035 RESID 67 (L): HA 4.409 4.409 4.446 -0.037 RESID 67 (L): CA 56.196 56.196 57.371 -1.175 RESID 67 (L): CB 42.199 42.199 41.974 0.226 RESID 67 (L): H 7.632 7.632 8.173 -0.541 RESID 68 (Y): N 118.205 118.205 118.848 -0.643 RESID 68 (Y): HA 4.439 4.439 4.434 0.005 RESID 68 (Y): CA 59.687 59.687 58.985 0.702 RESID 68 (Y): CB 39.234 39.234 39.145 0.089 RESID 68 (Y): H 7.273 7.273 8.256 -0.983 RESID 69 (N): N 112.856 112.856 117.343 -4.487 RESID 69 (N): HA 4.672 4.672 4.267 0.405 RESID 69 (N): CA 52.161 52.161 55.134 -2.973 RESID 69 (N): CB 38.723 38.723 39.556 -0.833 RESID 69 (N): H 7.522 7.522 7.806 -0.284 RESID 70 (G): N 104.336 104.336 107.602 -3.266 RESID 70 (G): CA 46.230 46.230 45.259 0.971 RESID 70 (G): H 7.333 7.333 8.595 -1.262 RESID 71 (T): N 115.586 115.586 117.554 -1.968 RESID 71 (T): HA 3.955 3.955 4.134 -0.179 RESID 71 (T): CA 66.395 66.395 64.975 1.420 RESID 71 (T): CB 68.565 68.565 69.111 -0.546 RESID 71 (T): H 7.985 7.985 8.171 -0.186 RESID 72 (A): N 117.985 117.985 123.543 -5.558 RESID 72 (A): HA 5.192 5.192 4.648 0.544 RESID 72 (A): CA 49.762 49.762 52.173 -2.411 RESID 72 (A): CB 23.334 23.334 19.789 3.545 RESID 72 (A): H 7.621 7.621 7.747 -0.126 RESID 73 (K): N 115.606 115.606 123.348 -7.742 RESID 73 (K): HA 4.664 4.664 4.722 -0.058 RESID 73 (K): CA 55.293 55.293 55.950 -0.657 RESID 73 (K): CB 36.902 36.902 36.006 0.896 RESID 73 (K): H 8.527 8.527 8.549 -0.022 RESID 74 (M): N 125.163 125.163 119.417 5.746 RESID 74 (M): HA 4.803 4.803 4.756 0.047 RESID 74 (M): CA 55.137 55.137 55.952 -0.815 RESID 74 (M): CB 32.012 32.012 33.999 -1.987 RESID 74 (M): H 8.980 8.980 8.578 0.402 RESID 75 (F): N 120.436 120.436 118.039 2.397 RESID 75 (F): HA 4.858 4.858 4.873 -0.015 RESID 75 (F): CA 56.473 56.473 57.333 -0.860 RESID 75 (F): CB 41.018 41.018 39.800 1.218 RESID 75 (F): H 8.042 8.042 8.483 -0.441 RESID 76 (K): N 121.509 121.509 121.632 -0.123 RESID 76 (K): HA 4.217 4.217 4.315 -0.098 RESID 76 (K): CA 56.856 56.856 55.760 1.096 RESID 76 (K): CB 35.568 35.568 34.129 1.439 RESID 76 (K): H 6.939 6.939 7.464 -0.525 RESID 77 (S): N 116.975 116.975 119.174 -2.199 RESID 77 (S): HA 5.264 5.264 5.636 -0.372 RESID 77 (S): CA 56.777 56.777 56.953 -0.176 RESID 77 (S): CB 65.133 65.133 66.571 -1.438 RESID 77 (S): H 8.213 8.213 8.365 -0.152 RESID 78 (D): N 124.581 124.581 119.801 4.780 RESID 78 (D): HA 5.153 5.153 4.882 0.271 RESID 78 (D): CA 53.149 53.149 52.959 0.190 RESID 78 (D): CB 44.246 44.246 45.093 -0.847 RESID 78 (D): H 9.438 9.438 8.477 0.961 RESID 79 (A): N 125.561 125.561 125.158 0.403 RESID 79 (A): HA 3.756 3.756 4.681 -0.925 RESID 79 (A): CA 52.943 52.943 51.047 1.896 RESID 79 (A): CB 19.678 19.678 19.781 -0.103 RESID 79 (A): H 8.612 8.612 8.608 0.004 RESID 80 (I): N 122.366 122.366 126.522 -4.156 RESID 80 (I): HA 3.892 3.892 4.034 -0.142 RESID 80 (I): CA 60.473 60.473 60.561 -0.088 RESID 80 (I): CB 38.791 38.791 37.375 1.416 RESID 80 (I): H 8.170 8.170 8.242 -0.072 RESID 81 (L): N 125.532 125.532 126.829 -1.297 RESID 81 (L): HA 4.740 4.740 4.509 0.231 RESID 81 (L): CA 53.904 53.904 54.870 -0.966 RESID 81 (L): CB 43.881 43.881 41.671 2.210 RESID 81 (L): H 8.322 8.322 7.789 0.533 RESID 82 (G): N 108.372 108.372 110.647 -2.275 RESID 82 (G): CA 43.830 43.830 46.822 -2.992 RESID 82 (G): H 8.841 8.841 8.769 0.072 RESID 83 (Q): N 120.869 120.869 117.922 2.947 RESID 83 (Q): HA 4.010 4.010 4.340 -0.330 RESID 83 (Q): CA 57.694 57.694 56.128 1.566 RESID 83 (Q): CB 28.845 28.845 29.848 -1.003 RESID 83 (Q): H 8.607 8.607 8.325 0.282 RESID 84 (N): N 115.867 115.867 120.414 -4.547 RESID 84 (N): HA 4.389 4.389 4.839 -0.450 RESID 84 (N): CA 54.010 54.010 53.192 0.818 RESID 84 (N): CB 37.554 37.554 38.377 -0.823 RESID 84 (N): H 8.693 8.693 8.452 0.241 RESID 85 (K): N 108.635 108.635 116.746 -8.111 RESID 85 (K): HA 3.503 3.503 3.970 -0.467 RESID 85 (K): CA 58.260 58.260 56.844 1.416 RESID 85 (K): CB 29.406 29.406 31.846 -2.440 RESID 85 (K): H 8.056 8.056 7.615 0.441 RESID 86 (V): N 116.401 116.401 119.446 -3.045 RESID 86 (V): HA 3.961 3.961 3.926 0.035 RESID 86 (V): CA 61.851 61.851 61.972 -0.121 RESID 86 (V): CB 33.329 33.329 31.760 1.569 RESID 86 (V): H 6.867 6.867 7.542 -0.675 RESID 87 (V): N 125.522 125.522 128.228 -2.706 RESID 87 (V): HA 3.881 3.881 3.895 -0.014 RESID 87 (V): CA 64.044 64.044 63.116 0.928 RESID 87 (V): CB 31.751 31.751 29.869 1.882 RESID 87 (V): H 8.340 8.340 8.691 -0.351 RESID 88 (I): N 120.175 120.175 121.132 -0.957 RESID 88 (I): HA 4.417 4.417 4.241 0.176 RESID 88 (I): CA 61.068 61.068 61.557 -0.489 RESID 88 (I): CB 39.827 39.827 38.302 1.525 RESID 88 (I): H 8.441 8.441 8.077 0.364 RESID 89 (G): N 108.028 108.028 106.429 1.599 RESID 89 (G): CA 46.084 46.084 44.993 1.091 RESID 89 (G): H 7.237 7.237 7.060 0.177 RESID 90 (W): N 115.373 115.373 118.449 -3.076 RESID 90 (W): HA 5.214 5.214 5.247 -0.033 RESID 90 (W): CA 57.922 57.922 56.292 1.630 RESID 90 (W): CB 35.848 35.848 33.529 2.318 RESID 90 (W): H 9.234 9.234 8.535 0.699 RESID 91 (D): N 121.465 121.465 123.293 -1.828 RESID 91 (D): HA 5.721 5.721 5.087 0.634 RESID 91 (D): CA 54.299 54.299 53.878 0.421 RESID 91 (D): CB 42.900 42.900 41.372 1.528 RESID 91 (D): H 9.127 9.127 8.737 0.390 RESID 92 (K): N 120.982 120.982 125.824 -4.842 RESID 92 (K): HA 4.849 4.849 4.410 0.439 RESID 92 (K): CA 55.367 55.367 54.627 0.740 RESID 92 (K): CB 37.035 37.035 30.830 6.205 RESID 92 (K): H 9.374 9.374 8.206 1.168 RESID 93 (Y): N 118.204 118.204 124.335 -6.131 RESID 93 (Y): HA 5.279 5.279 4.697 0.582 RESID 93 (Y): CA 55.940 55.940 58.769 -2.829 RESID 93 (Y): CB 39.898 39.898 39.579 0.319 RESID 93 (Y): H 7.840 7.840 8.013 -0.173 RESID 94 (F): N 117.039 117.039 116.115 0.924 RESID 94 (F): HA 5.810 5.810 5.205 0.605 RESID 94 (F): CA 56.340 56.340 57.225 -0.885 RESID 94 (F): CB 43.479 43.479 44.414 -0.935 RESID 94 (F): H 9.448 9.448 8.605 0.843 RESID 95 (E): N 122.322 122.322 121.276 1.046 RESID 95 (E): HA 4.855 4.855 5.017 -0.162 RESID 95 (E): CA 54.866 54.866 55.199 -0.333 RESID 95 (E): CB 33.890 33.890 29.598 4.292 RESID 95 (E): H 9.395 9.395 9.397 -0.002 RESID 96 (I): N 124.779 124.779 123.832 0.947 RESID 96 (I): HA 4.629 4.629 4.143 0.486 RESID 96 (I): CA 58.571 58.571 60.628 -2.057 RESID 96 (I): CB 44.206 44.206 37.360 6.846 RESID 96 (I): H 9.298 9.298 7.779 1.519 RESID 97 (P): HA 4.554 4.554 4.568 -0.014 RESID 97 (P): CA 63.286 63.286 62.492 0.793 RESID 97 (P): CB 31.647 31.647 32.721 -1.074 RESID 98 (M): N 124.284 124.284 116.335 7.949 RESID 98 (M): HA 3.785 3.785 4.519 -0.734 RESID 98 (M): CA 60.531 60.531 59.022 1.509 RESID 98 (M): CB 33.260 33.260 33.426 -0.166 RESID 98 (M): H 8.441 8.441 8.776 -0.335 RESID 99 (D): N 113.716 113.716 121.283 -7.567 RESID 99 (D): HA 4.476 4.476 4.356 0.120 RESID 99 (D): CA 55.636 55.636 56.818 -1.182 RESID 99 (D): CB 40.444 40.444 41.051 -0.607 RESID 99 (D): H 8.722 8.722 8.593 0.129 RESID 100 (A): N 117.791 117.791 120.074 -2.283 RESID 100 (A): HA 4.403 4.403 4.261 0.142 RESID 100 (A): CA 52.322 52.322 52.393 -0.071 RESID 100 (A): CB 20.921 20.921 18.415 2.506 RESID 100 (A): H 7.428 7.428 8.368 -0.940 RESID 101 (L): N 117.260 117.260 118.387 -1.127 RESID 101 (L): HA 4.441 4.441 4.392 0.049 RESID 101 (L): CA 54.372 54.372 54.193 0.179 RESID 101 (L): CB 43.464 43.464 43.055 0.409 RESID 101 (L): H 7.063 7.063 7.399 -0.336 RESID 102 (Q): N 118.762 118.762 120.251 -1.489 RESID 102 (Q): HA 3.831 3.831 4.185 -0.354 RESID 102 (Q): CA 58.069 58.069 57.407 0.662 RESID 102 (Q): CB 30.266 30.266 29.341 0.925 RESID 102 (Q): H 9.006 9.006 8.541 0.465 RESID 103 (D): N 115.635 115.635 116.773 -1.138 RESID 103 (D): HA 4.389 4.389 4.779 -0.390 RESID 103 (D): CA 52.518 52.518 52.747 -0.229 RESID 103 (D): CB 41.524 41.524 42.722 -1.198 RESID 103 (D): H 7.915 7.915 8.046 -0.131 RESID 104 (N): N 116.584 116.584 119.863 -3.279 RESID 104 (N): HA 4.268 4.268 4.434 -0.166 RESID 104 (N): CA 51.699 51.699 53.254 -1.555 RESID 104 (N): CB 35.783 35.783 36.822 -1.039 RESID 104 (N): H 7.930 7.930 8.688 -0.758 RESID 105 (S): N 113.212 113.212 112.804 0.408 RESID 105 (S): HA 5.201 5.201 5.405 -0.204 RESID 105 (S): CA 57.800 57.800 56.821 0.979 RESID 105 (S): CB 66.764 66.764 66.625 0.139 RESID 105 (S): H 7.787 7.787 8.048 -0.261 RESID 106 (I): N 116.188 116.188 121.568 -5.380 RESID 106 (I): HA 4.929 4.929 4.543 0.386 RESID 106 (I): CA 57.011 57.011 59.133 -2.122 RESID 106 (I): CB 42.277 42.277 41.609 0.668 RESID 106 (I): H 8.896 8.896 8.713 0.182 RESID 107 (Q): N 122.090 122.090 125.699 -3.609 RESID 107 (Q): HA 4.264 4.264 4.962 -0.698 RESID 107 (Q): CA 55.521 55.521 54.647 0.875 RESID 107 (Q): CB 33.421 33.421 32.867 0.554 RESID 107 (Q): H 7.300 7.300 8.524 -1.224 RESID 108 (I): N 125.164 125.164 124.965 0.199 RESID 108 (I): HA 4.322 4.322 4.901 -0.579 RESID 108 (I): CA 60.122 60.122 59.785 0.337 RESID 108 (I): CB 41.073 41.073 41.900 -0.827 RESID 108 (I): H 8.609 8.609 9.012 -0.404 RESID 109 (K): N 122.025 122.025 119.590 2.435 RESID 109 (K): HA 5.194 5.194 5.108 0.086 RESID 109 (K): CA 54.037 54.037 54.797 -0.760 RESID 109 (K): CB 36.354 36.354 36.467 -0.113 RESID 109 (K): H 8.217 8.217 8.350 -0.133 RESID 110 (A): N 120.594 120.594 123.173 -2.579 RESID 110 (A): HA 5.240 5.240 4.926 0.314 RESID 110 (A): CA 51.612 51.612 49.933 1.679 RESID 110 (A): CB 23.576 23.576 22.995 0.581 RESID 110 (A): H 8.799 8.799 8.572 0.227 RESID 111 (L): N 121.646 121.646 120.385 1.261 RESID 111 (L): HA 3.512 3.512 4.188 -0.676 RESID 111 (L): CA 55.346 55.346 54.790 0.556 RESID 111 (L): CB 45.286 45.286 42.867 2.419 RESID 111 (L): H 8.338 8.338 7.305 1.033 RESID 112 (S): N 120.259 120.259 122.340 -2.081 RESID 112 (S): HA 4.696 4.696 4.637 0.059 RESID 112 (S): CA 57.812 57.812 58.691 -0.878 RESID 112 (S): CB 63.515 63.515 63.928 -0.413 RESID 112 (S): H 8.781 8.781 8.916 -0.135 RESID 113 (S): N 111.196 111.196 113.238 -2.042 RESID 113 (S): HA 4.376 4.376 4.667 -0.291 RESID 113 (S): CA 57.787 57.787 57.257 0.530 RESID 113 (S): CB 64.507 64.507 66.169 -1.663 RESID 113 (S): H 7.714 7.714 7.894 -0.180 RESID 114 (G): N 109.379 109.379 113.855 -4.476 RESID 114 (G): CA 47.633 47.633 47.295 0.338 RESID 114 (G): H 8.604 8.604 8.846 -0.242 RESID 115 (T): N 114.961 114.961 117.506 -2.545 RESID 115 (T): HA 4.197 4.197 4.577 -0.380 RESID 115 (T): CA 60.982 60.982 61.846 -0.864 RESID 115 (T): CB 69.092 69.092 70.759 -1.667 RESID 115 (T): H 8.563 8.563 8.269 0.294 RESID 116 (T): N 118.347 118.347 120.731 -2.384 RESID 116 (T): HA 4.291 4.291 4.310 -0.019 RESID 116 (T): CA 63.325 63.325 65.029 -1.704 RESID 116 (T): CB 70.133 70.133 69.366 0.767 RESID 116 (T): H 8.165 8.165 8.110 0.055 RESID 117 (F): N 124.654 124.654 127.277 -2.623 RESID 117 (F): HA 4.750 4.750 4.979 -0.229 RESID 117 (F): CA 57.862 57.862 56.735 1.127 RESID 117 (F): CB 41.858 41.858 41.883 -0.025 RESID 117 (F): H 8.743 8.743 8.401 0.342 RESID 118 (V): N 120.346 120.346 126.857 -6.511 RESID 118 (V): HA 4.172 4.172 4.084 0.088 RESID 118 (V): CA 61.661 61.661 60.955 0.706 RESID 118 (V): CB 33.699 33.699 33.531 0.168 RESID 118 (V): H 8.982 8.982 8.320 0.662 RESID 119 (Y): N 122.700 122.700 127.114 -4.414 RESID 119 (Y): HA 4.816 4.816 4.775 0.041 RESID 119 (Y): CA 57.229 57.229 56.247 0.982 RESID 119 (Y): CB 41.474 41.474 40.090 1.384 RESID 119 (Y): H 8.596 8.596 8.373 0.223 RESID 120 (S): N 115.100 115.100 118.639 -3.539 RESID 120 (S): HA 4.787 4.787 4.477 0.310 RESID 120 (S): CA 58.372 58.372 57.512 0.860 RESID 120 (S): CB 65.952 65.952 64.669 1.283 RESID 120 (S): H 8.896 8.896 8.894 0.002 RESID 121 (Q): N 120.667 120.667 119.325 1.342 RESID 121 (Q): HA 4.477 4.477 4.211 0.266 RESID 121 (Q): CA 55.807 55.807 55.913 -0.107 RESID 121 (Q): CB 29.004 29.004 29.497 -0.493 RESID 121 (Q): H 9.890 9.890 8.297 1.593 RESID 122 (K): N 124.483 124.483 122.120 2.363 RESID 122 (K): HA 4.689 4.689 4.861 -0.172 RESID 122 (K): CA 55.656 55.656 55.859 -0.203 RESID 122 (K): CB 33.583 33.583 33.544 0.039 RESID 122 (K): H 8.490 8.490 8.464 0.026 RESID 123 (I): N 125.688 125.688 126.811 -1.123 RESID 123 (I): HA 4.537 4.537 4.706 -0.169 RESID 123 (I): CA 57.407 57.407 58.286 -0.879 RESID 123 (I): CB 38.308 38.308 38.660 -0.353 RESID 123 (I): H 8.619 8.619 8.824 -0.205 RESID 124 (D): N 126.406 126.406 129.515 -3.109 RESID 124 (D): HA 4.981 4.981 5.117 -0.136 RESID 124 (D): CA 54.125 54.125 55.429 -1.304 RESID 124 (D): CB 43.230 43.230 41.799 1.431 RESID 124 (D): H 8.478 8.478 8.089 0.389 RESID 125 (F): N 114.803 114.803 120.021 -5.218 RESID 125 (F): HA 5.054 5.054 4.968 0.086 RESID 125 (F): CA 55.698 55.698 56.056 -0.358 RESID 125 (F): CB 42.598 42.598 41.972 0.626 RESID 125 (F): H 7.887 7.887 8.748 -0.861 RESID 126 (E): N 118.039 118.039 119.711 -1.672 RESID 126 (E): HA 4.607 4.607 4.492 0.115 RESID 126 (E): CA 54.591 54.591 54.934 -0.343 RESID 126 (E): CB 33.121 33.121 32.639 0.482 RESID 126 (E): H 9.213 9.213 8.554 0.659 RESID 127 (R): N 119.397 119.397 122.685 -3.288 RESID 127 (R): HA 4.955 4.955 4.640 0.315 RESID 127 (R): CA 55.330 55.330 54.760 0.570 RESID 127 (R): CB 34.180 34.180 29.441 4.739 RESID 127 (R): H 8.413 8.413 8.479 -0.066 N HA C CA CB H RESID 3 (E): -1.033 -0.138 ----- 0.090 -0.212 -0.118 RESID 4 (A): 0.266 0.025 ----- -0.833 2.043 -0.404 RESID 5 (L): 1.670 0.283 ----- -0.865 0.928 -0.327 RESID 6 (P): ----- -0.459 ----- 1.030 0.310 ----- RESID 7 (L): -3.013 -0.035 ----- 1.843 3.188 -0.118 RESID 8 (Y): -4.385 0.335 ----- -1.062 0.174 0.287 RESID 9 (Y): 1.949 -0.223 ----- 0.446 0.429 -0.261 RESID 10 (L): -0.301 -0.010 ----- 0.556 1.008 -0.236 RESID 11 (Q): -1.826 -0.390 ----- 0.036 0.742 0.390 RESID 12 (I): 2.305 0.491 ----- 0.487 1.315 0.363 RESID 13 (T): 8.880 0.801 ----- -3.811 1.695 1.039 RESID 14 (G): 3.481 ----- ----- 2.478 ----- 0.131 RESID 15 (I): -0.431 0.143 ----- 0.409 1.988 0.375 RESID 16 (T): -1.122 -0.349 ----- 0.698 -1.945 -0.512 RESID 17 (S): -2.256 0.589 ----- 0.488 1.052 0.511 RESID 18 (D): -4.625 -0.929 ----- -0.570 -1.538 1.192 RESID 19 (G): 3.394 ----- ----- 1.314 ----- 0.025 RESID 20 (N): 0.830 -0.174 ----- -0.499 -4.023 -0.737 RESID 21 (D): -2.658 -0.357 ----- 0.025 -0.279 0.087 RESID 22 (F): -7.084 -0.421 ----- 0.827 0.304 -0.704 RESID 23 (A): -3.706 0.260 ----- -0.343 0.159 -0.706 RESID 24 (W): 6.024 -0.660 ----- 1.878 -0.121 0.771 RESID 25 (D): 4.828 0.858 ----- -0.784 2.634 0.757 RESID 26 (N): 5.516 0.647 ----- -0.004 1.170 0.456 RESID 27 (L): -6.028 0.464 ----- -1.255 3.116 -0.363 RESID 28 (T): -2.849 0.398 ----- -1.521 1.432 0.327 RESID 29 (S): -4.968 -0.121 ----- 0.509 0.386 -0.018 RESID 30 (S): -2.957 -0.117 ----- 0.726 0.943 -0.166 RESID 31 (Q): 0.826 0.190 ----- -0.291 1.018 0.090 RESID 32 (T): -1.319 -0.111 ----- 0.315 -0.700 0.084 RESID 33 (K): -0.892 0.364 ----- -1.390 -0.671 -0.053 RESID 34 (A): 0.364 -0.203 ----- -0.821 -0.549 -0.181 RESID 35 (P): ----- -0.018 ----- 0.918 0.425 ----- RESID 36 (N): 0.932 0.327 ----- -0.419 0.763 0.617 RESID 37 (V): 0.908 -0.524 ----- 1.020 0.480 -0.115 RESID 38 (L): -4.351 0.009 ----- -0.327 0.696 0.387 RESID 39 (K): -3.081 0.052 ----- -0.910 -0.121 -0.444 RESID 40 (G): -0.608 ----- ----- -0.276 ----- 0.668 RESID 41 (N): -0.083 0.363 ----- 1.379 2.248 0.806 RESID 42 (K): 0.479 0.581 ----- 0.207 5.168 1.346 RESID 43 (L): -3.918 -0.018 ----- 0.201 2.816 0.111 RESID 44 (Y): -1.999 0.569 ----- -0.635 2.977 0.108 RESID 45 (V): -8.472 0.515 ----- -1.714 3.076 0.161 RESID 46 (K): 0.741 0.825 ----- 0.152 2.992 -0.316 RESID 47 (A): -1.674 0.471 ----- 0.302 3.068 1.566 RESID 48 (R): -1.546 1.210 ----- -0.234 1.991 1.085 RESID 49 (F): -0.286 -0.060 ----- -0.416 1.033 1.008 RESID 50 (M): -6.828 0.495 ----- 0.715 3.625 -0.312 RESID 51 (G): 1.806 ----- ----- 0.157 ----- 0.052 RESID 52 (Y): -4.178 -0.059 ----- -2.326 1.285 -0.164 RESID 53 (T): 0.351 0.064 ----- -0.707 -0.252 -0.727 RESID 54 (K): 1.011 -0.247 ----- -0.292 1.135 -0.077 RESID 55 (L): -0.790 -0.169 ----- 2.274 3.463 0.496 RESID 56 (T): 4.336 0.037 ----- -0.060 -0.533 -0.042 RESID 57 (V): -1.942 -0.314 ----- 0.579 -0.290 0.160 RESID 58 (I): -2.415 -0.358 ----- 1.144 2.130 -1.596 RESID 59 (T): 2.748 0.070 ----- -1.038 -0.358 0.090 RESID 60 (G): 6.415 ----- ----- -1.102 ----- 1.259 RESID 61 (K): -1.638 -0.152 ----- -0.063 0.967 -0.263 RESID 62 (D): -1.904 -0.158 ----- -0.082 -0.471 0.503 RESID 63 (G): -2.782 ----- ----- 0.396 ----- 0.384 RESID 64 (K): 1.010 -0.303 ----- -0.221 -0.770 -1.024 RESID 65 (N): -1.833 -0.434 ----- -1.658 -1.327 0.481 RESID 66 (L): 1.061 0.211 ----- -1.661 2.123 0.239 RESID 67 (L): -5.035 -0.037 ----- -1.175 0.226 -0.541 RESID 68 (Y): -0.643 0.005 ----- 0.702 0.089 -0.983 RESID 69 (N): -4.487 0.405 ----- -2.973 -0.833 -0.284 RESID 70 (G): -3.266 ----- ----- 0.971 ----- -1.262 RESID 71 (T): -1.968 -0.179 ----- 1.420 -0.546 -0.186 RESID 72 (A): -5.558 0.544 ----- -2.411 3.545 -0.126 RESID 73 (K): -7.742 -0.058 ----- -0.657 0.896 -0.022 RESID 74 (M): 5.746 0.047 ----- -0.815 -1.987 0.402 RESID 75 (F): 2.397 -0.015 ----- -0.860 1.218 -0.441 RESID 76 (K): -0.123 -0.098 ----- 1.096 1.439 -0.525 RESID 77 (S): -2.199 -0.372 ----- -0.176 -1.438 -0.152 RESID 78 (D): 4.780 0.271 ----- 0.190 -0.847 0.961 RESID 79 (A): 0.403 -0.925 ----- 1.896 -0.103 0.004 RESID 80 (I): -4.156 -0.142 ----- -0.088 1.416 -0.072 RESID 81 (L): -1.297 0.231 ----- -0.966 2.210 0.533 RESID 82 (G): -2.275 ----- ----- -2.992 ----- 0.072 RESID 83 (Q): 2.947 -0.330 ----- 1.566 -1.003 0.282 RESID 84 (N): -4.547 -0.450 ----- 0.818 -0.823 0.241 RESID 85 (K): -8.111 -0.467 ----- 1.416 -2.440 0.441 RESID 86 (V): -3.045 0.035 ----- -0.121 1.569 -0.675 RESID 87 (V): -2.706 -0.014 ----- 0.928 1.882 -0.351 RESID 88 (I): -0.957 0.176 ----- -0.489 1.525 0.364 RESID 89 (G): 1.599 ----- ----- 1.091 ----- 0.177 RESID 90 (W): -3.076 -0.033 ----- 1.630 2.318 0.699 RESID 91 (D): -1.828 0.634 ----- 0.421 1.528 0.390 RESID 92 (K): -4.842 0.439 ----- 0.740 6.205 1.168 RESID 93 (Y): -6.131 0.582 ----- -2.829 0.319 -0.173 RESID 94 (F): 0.924 0.605 ----- -0.885 -0.935 0.843 RESID 95 (E): 1.046 -0.162 ----- -0.333 4.292 -0.002 RESID 96 (I): 0.947 0.486 ----- -2.057 6.846 1.519 RESID 97 (P): ----- -0.014 ----- 0.793 -1.074 ----- RESID 98 (M): 7.949 -0.734 ----- 1.509 -0.166 -0.335 RESID 99 (D): -7.567 0.120 ----- -1.182 -0.607 0.129 RESID 100 (A): -2.283 0.142 ----- -0.071 2.506 -0.940 RESID 101 (L): -1.127 0.049 ----- 0.179 0.409 -0.336 RESID 102 (Q): -1.489 -0.354 ----- 0.662 0.925 0.465 RESID 103 (D): -1.138 -0.390 ----- -0.229 -1.198 -0.131 RESID 104 (N): -3.279 -0.166 ----- -1.555 -1.039 -0.758 RESID 105 (S): 0.408 -0.204 ----- 0.979 0.139 -0.261 RESID 106 (I): -5.380 0.386 ----- -2.122 0.668 0.182 RESID 107 (Q): -3.609 -0.698 ----- 0.875 0.554 -1.224 RESID 108 (I): 0.199 -0.579 ----- 0.337 -0.827 -0.404 RESID 109 (K): 2.435 0.086 ----- -0.760 -0.113 -0.133 RESID 110 (A): -2.579 0.314 ----- 1.679 0.581 0.227 RESID 111 (L): 1.261 -0.676 ----- 0.556 2.419 1.033 RESID 112 (S): -2.081 0.059 ----- -0.878 -0.413 -0.135 RESID 113 (S): -2.042 -0.291 ----- 0.530 -1.663 -0.180 RESID 114 (G): -4.476 ----- ----- 0.338 ----- -0.242 RESID 115 (T): -2.545 -0.380 ----- -0.864 -1.667 0.294 RESID 116 (T): -2.384 -0.019 ----- -1.704 0.767 0.055 RESID 117 (F): -2.623 -0.229 ----- 1.127 -0.025 0.342 RESID 118 (V): -6.511 0.088 ----- 0.706 0.168 0.662 RESID 119 (Y): -4.414 0.041 ----- 0.982 1.384 0.223 RESID 120 (S): -3.539 0.310 ----- 0.860 1.283 0.002 RESID 121 (Q): 1.342 0.266 ----- -0.107 -0.493 1.593 RESID 122 (K): 2.363 -0.172 ----- -0.203 0.039 0.026 RESID 123 (I): -1.123 -0.169 ----- -0.879 -0.353 -0.205 RESID 124 (D): -3.109 -0.136 ----- -1.304 1.431 0.389 RESID 125 (F): -5.218 0.086 ----- -0.358 0.626 -0.861 RESID 126 (E): -1.672 0.115 ----- -0.343 0.482 0.659 RESID 127 (R): -3.288 0.315 ----- 0.570 4.739 -0.066 DATA CS_STAT_INFO N RMS: 3.535 ppm Count: 122 Average Difference: 1.233 +/- 3.326 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 116 Average Difference: -0.021 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 126 Average Difference: 0.068 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.883 ppm Count: 116 Average Difference: -0.781 +/- 1.721 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 122 Average Difference: -0.089 +/- 0.590 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.493 -0.268 RESID 2 (A): CA 53.090 53.090 52.330 0.760 RESID 2 (A): CB 19.515 19.515 19.432 0.083 RESID 3 (E): N 118.137 118.137 119.512 -1.375 RESID 3 (E): HA 4.145 4.145 4.273 -0.128 RESID 3 (E): CA 56.998 56.998 56.925 0.073 RESID 3 (E): CB 30.255 30.255 29.671 0.584 RESID 3 (E): H 8.544 8.544 8.647 -0.103 RESID 4 (A): N 122.826 122.826 122.465 0.361 RESID 4 (A): HA 4.322 4.322 4.898 -0.576 RESID 4 (A): CA 52.088 52.088 51.882 0.206 RESID 4 (A): CB 19.640 19.640 18.657 0.983 RESID 4 (A): H 7.966 7.966 7.722 0.244 RESID 5 (L): N 121.880 121.880 121.810 0.070 RESID 5 (L): HA 4.640 4.640 4.483 0.157 RESID 5 (L): CA 53.103 53.103 54.087 -0.984 RESID 5 (L): CB 42.954 42.954 42.028 0.926 RESID 5 (L): H 7.974 7.974 8.115 -0.141 RESID 6 (P): HA 4.260 4.260 4.691 -0.431 RESID 6 (P): CA 63.103 63.103 62.140 0.963 RESID 6 (P): CB 32.731 32.731 32.279 0.452 RESID 7 (L): N 119.980 119.980 123.552 -3.572 RESID 7 (L): HA 4.277 4.277 4.294 -0.017 RESID 7 (L): CA 56.196 56.196 55.412 0.784 RESID 7 (L): CB 44.044 44.044 41.150 2.894 RESID 7 (L): H 7.929 7.929 8.069 -0.140 RESID 8 (Y): N 119.529 119.529 123.882 -4.353 RESID 8 (Y): HA 4.970 4.970 4.768 0.202 RESID 8 (Y): CA 55.908 55.908 56.630 -0.722 RESID 8 (Y): CB 39.005 39.005 38.986 0.019 RESID 8 (Y): H 8.357 8.357 8.247 0.110 RESID 9 (Y): N 122.356 122.356 118.886 3.470 RESID 9 (Y): HA 4.432 4.432 4.639 -0.207 RESID 9 (Y): CA 58.389 58.389 57.446 0.943 RESID 9 (Y): CB 42.339 42.339 42.117 0.223 RESID 9 (Y): H 7.075 7.075 7.548 -0.473 RESID 10 (L): N 128.807 128.807 127.391 1.416 RESID 10 (L): HA 4.961 4.961 4.681 0.280 RESID 10 (L): CA 54.047 54.047 53.969 0.078 RESID 10 (L): CB 45.521 45.521 44.707 0.814 RESID 10 (L): H 7.798 7.798 7.943 -0.145 RESID 11 (Q): N 121.025 121.025 122.041 -1.016 RESID 11 (Q): HA 4.416 4.416 4.641 -0.225 RESID 11 (Q): CA 54.289 54.289 54.955 -0.665 RESID 11 (Q): CB 34.098 34.098 32.739 1.359 RESID 11 (Q): H 8.008 8.008 7.761 0.247 RESID 12 (I): N 125.160 125.160 125.840 -0.680 RESID 12 (I): HA 4.249 4.249 3.702 0.547 RESID 12 (I): CA 63.553 63.553 64.273 -0.720 RESID 12 (I): CB 38.447 38.447 37.455 0.992 RESID 12 (I): H 9.732 9.732 8.777 0.955 RESID 13 (T): N 117.703 117.703 108.652 9.051 RESID 13 (T): HA 4.701 4.701 3.916 0.785 RESID 13 (T): CA 61.698 61.698 65.463 -3.765 RESID 13 (T): CB 69.497 69.497 68.047 1.450 RESID 13 (T): H 9.296 9.296 8.437 0.859 RESID 14 (G): N 110.292 110.292 107.204 3.088 RESID 14 (G): CA 46.544 46.544 44.178 2.366 RESID 14 (G): H 7.996 7.996 8.047 -0.051 RESID 15 (I): N 120.779 120.779 121.568 -0.789 RESID 15 (I): HA 5.676 5.676 5.520 0.156 RESID 15 (I): CA 60.444 60.444 59.692 0.752 RESID 15 (I): CB 44.301 44.301 42.030 2.271 RESID 15 (I): H 9.027 9.027 8.919 0.108 RESID 16 (T): N 117.111 117.111 121.517 -4.406 RESID 16 (T): HA 4.127 4.127 4.445 -0.318 RESID 16 (T): CA 60.966 60.966 60.578 0.388 RESID 16 (T): CB 67.596 67.596 70.120 -2.523 RESID 16 (T): H 8.638 8.638 9.108 -0.470 RESID 17 (S): N 111.373 111.373 113.783 -2.410 RESID 17 (S): HA 5.502 5.502 5.120 0.382 RESID 17 (S): CA 57.321 57.321 55.496 1.825 RESID 17 (S): CB 66.997 66.997 65.103 1.893 RESID 17 (S): H 8.606 8.606 8.058 0.548 RESID 18 (D): N 119.183 119.183 123.471 -4.288 RESID 18 (D): HA 3.403 3.403 3.477 -0.074 RESID 18 (D): CA 56.382 56.382 56.776 -0.394 RESID 18 (D): CB 39.421 39.421 40.918 -1.497 RESID 18 (D): H 9.272 9.272 7.984 1.288 RESID 19 (G): N 108.000 108.000 106.201 1.799 RESID 19 (G): CA 46.455 46.455 45.961 0.494 RESID 19 (G): H 7.880 7.880 7.838 0.042 RESID 20 (N): N 120.069 120.069 118.053 2.016 RESID 20 (N): HA 4.619 4.619 4.731 -0.112 RESID 20 (N): CA 52.236 52.236 52.356 -0.120 RESID 20 (N): CB 36.085 36.085 39.003 -2.918 RESID 20 (N): H 6.957 6.957 7.334 -0.377 RESID 21 (D): N 117.270 117.270 119.298 -2.028 RESID 21 (D): HA 4.108 4.108 4.433 -0.325 RESID 21 (D): CA 55.822 55.822 55.789 0.033 RESID 21 (D): CB 39.251 39.251 39.555 -0.304 RESID 21 (D): H 7.859 7.859 7.550 0.309 RESID 22 (F): N 105.457 105.457 111.312 -5.855 RESID 22 (F): HA 3.230 3.230 3.764 -0.534 RESID 22 (F): CA 59.664 59.664 58.865 0.799 RESID 22 (F): CB 36.228 36.228 35.841 0.387 RESID 22 (F): H 6.915 6.915 7.359 -0.444 RESID 23 (A): N 118.515 118.515 122.157 -3.642 RESID 23 (A): HA 4.434 4.434 4.153 0.281 RESID 23 (A): CA 51.650 51.650 52.105 -0.454 RESID 23 (A): CB 17.963 17.963 17.617 0.346 RESID 23 (A): H 6.692 6.692 7.410 -0.718 RESID 24 (W): N 129.573 129.573 126.105 3.468 RESID 24 (W): HA 3.946 3.946 4.382 -0.436 RESID 24 (W): CA 59.969 59.969 58.881 1.088 RESID 24 (W): CB 29.788 29.788 29.804 -0.016 RESID 24 (W): H 8.660 8.660 8.553 0.107 RESID 25 (D): N 122.318 122.318 116.526 5.792 RESID 25 (D): HA 5.139 5.139 4.292 0.847 RESID 25 (D): CA 54.279 54.279 55.993 -1.714 RESID 25 (D): CB 42.699 42.699 40.905 1.794 RESID 25 (D): H 9.024 9.024 8.011 1.013 RESID 26 (N): N 121.192 121.192 117.002 4.190 RESID 26 (N): HA 5.113 5.113 5.123 -0.010 RESID 26 (N): CA 53.635 53.635 52.846 0.789 RESID 26 (N): CB 39.832 39.832 40.374 -0.542 RESID 26 (N): H 8.724 8.724 8.457 0.267 RESID 27 (L): N 120.887 120.887 125.240 -4.353 RESID 27 (L): HA 4.965 4.965 4.552 0.413 RESID 27 (L): CA 53.516 53.516 54.750 -1.234 RESID 27 (L): CB 45.143 45.143 42.403 2.740 RESID 27 (L): H 7.717 7.717 8.577 -0.860 RESID 28 (T): N 111.864 111.864 115.926 -4.062 RESID 28 (T): HA 4.645 4.645 4.341 0.304 RESID 28 (T): CA 60.667 60.667 61.751 -1.084 RESID 28 (T): CB 71.081 71.081 69.658 1.423 RESID 28 (T): H 8.503 8.503 8.297 0.206 RESID 29 (S): N 114.057 114.057 118.406 -4.349 RESID 29 (S): HA 4.145 4.145 4.315 -0.170 RESID 29 (S): CA 61.268 61.268 61.132 0.136 RESID 29 (S): CB 63.402 63.402 62.865 0.537 RESID 29 (S): H 8.632 8.632 8.647 -0.015 RESID 30 (S): N 111.758 111.758 116.883 -5.125 RESID 30 (S): HA 4.438 4.438 4.524 -0.086 RESID 30 (S): CA 58.571 58.571 58.012 0.559 RESID 30 (S): CB 63.762 63.762 62.844 0.918 RESID 30 (S): H 7.840 7.840 8.133 -0.293 RESID 31 (Q): N 121.686 121.686 119.761 1.925 RESID 31 (Q): HA 4.330 4.330 4.132 0.198 RESID 31 (Q): CA 57.007 57.007 57.175 -0.168 RESID 31 (Q): CB 30.579 30.579 29.561 1.018 RESID 31 (Q): H 7.385 7.385 7.116 0.269 RESID 32 (T): N 110.118 110.118 110.882 -0.764 RESID 32 (T): HA 4.594 4.594 4.729 -0.135 RESID 32 (T): CA 61.696 61.696 61.052 0.644 RESID 32 (T): CB 69.776 69.776 70.738 -0.962 RESID 32 (T): H 8.275 8.275 8.389 -0.114 RESID 33 (K): N 120.068 120.068 120.807 -0.739 RESID 33 (K): HA 5.196 5.196 5.043 0.153 RESID 33 (K): CA 54.138 54.138 55.610 -1.472 RESID 33 (K): CB 35.450 35.450 36.112 -0.662 RESID 33 (K): H 7.418 7.418 7.463 -0.045 RESID 34 (A): N 128.412 128.412 127.310 1.102 RESID 34 (A): HA 4.242 4.242 4.448 -0.206 RESID 34 (A): CA 50.728 50.728 51.379 -0.651 RESID 34 (A): CB 17.487 17.487 18.196 -0.709 RESID 34 (A): H 8.652 8.652 8.718 -0.066 RESID 35 (P): HA 4.249 4.249 4.378 -0.129 RESID 35 (P): CA 64.902 64.902 63.647 1.255 RESID 35 (P): CB 32.737 32.737 32.515 0.222 RESID 36 (N): N 114.604 114.604 115.435 -0.831 RESID 36 (N): HA 5.118 5.118 4.898 0.220 RESID 36 (N): CA 51.766 51.766 52.063 -0.297 RESID 36 (N): CB 42.006 42.006 42.040 -0.034 RESID 36 (N): H 8.461 8.461 7.871 0.590 RESID 37 (V): N 122.749 122.749 121.441 1.308 RESID 37 (V): HA 3.640 3.640 3.895 -0.255 RESID 37 (V): CA 63.885 63.885 62.518 1.367 RESID 37 (V): CB 32.377 32.377 32.101 0.276 RESID 37 (V): H 8.401 8.401 8.471 -0.070 RESID 38 (L): N 127.355 127.355 128.642 -1.287 RESID 38 (L): HA 4.332 4.332 4.567 -0.235 RESID 38 (L): CA 54.051 54.051 53.561 0.490 RESID 38 (L): CB 41.542 41.542 40.682 0.860 RESID 38 (L): H 8.614 8.614 8.474 0.140 RESID 39 (K): N 121.057 121.057 121.405 -0.348 RESID 39 (K): HA 4.398 4.398 4.432 -0.034 RESID 39 (K): CA 56.150 56.150 55.378 0.772 RESID 39 (K): CB 33.264 33.264 34.390 -1.126 RESID 39 (K): H 7.744 7.744 8.560 -0.816 RESID 40 (G): N 108.549 108.549 110.349 -1.800 RESID 40 (G): CA 44.866 44.866 45.037 -0.171 RESID 40 (G): H 9.081 9.081 8.630 0.451 RESID 41 (N): N 116.858 116.858 116.788 0.070 RESID 41 (N): HA 5.045 5.045 4.663 0.382 RESID 41 (N): CA 54.501 54.501 53.469 1.032 RESID 41 (N): CB 42.406 42.406 39.176 3.230 RESID 41 (N): H 9.194 9.194 8.312 0.882 RESID 42 (K): N 122.525 122.525 120.878 1.647 RESID 42 (K): HA 4.536 4.536 3.938 0.598 RESID 42 (K): CA 56.312 56.312 55.913 0.399 RESID 42 (K): CB 36.099 36.099 30.551 5.548 RESID 42 (K): H 9.008 9.008 7.736 1.272 RESID 43 (L): N 123.591 123.591 127.540 -3.949 RESID 43 (L): HA 4.286 4.286 4.204 0.082 RESID 43 (L): CA 53.263 53.263 53.727 -0.464 RESID 43 (L): CB 45.258 45.258 43.517 1.741 RESID 43 (L): H 8.646 8.646 8.389 0.257 RESID 44 (Y): N 122.012 122.012 124.575 -2.563 RESID 44 (Y): HA 5.817 5.817 5.524 0.293 RESID 44 (Y): CA 56.192 56.192 56.138 0.055 RESID 44 (Y): CB 41.330 41.330 40.365 0.965 RESID 44 (Y): H 8.332 8.332 8.954 -0.622 RESID 45 (V): N 115.435 115.435 122.793 -7.358 RESID 45 (V): HA 5.229 5.229 5.051 0.178 RESID 45 (V): CA 59.920 59.920 61.057 -1.137 RESID 45 (V): CB 37.170 37.170 35.001 2.169 RESID 45 (V): H 8.929 8.929 8.625 0.304 RESID 46 (K): N 125.844 125.844 125.069 0.775 RESID 46 (K): HA 4.860 4.860 4.218 0.642 RESID 46 (K): CA 54.298 54.298 54.658 -0.360 RESID 46 (K): CB 35.443 35.443 32.628 2.815 RESID 46 (K): H 8.572 8.572 8.872 -0.300 RESID 47 (A): N 126.925 126.925 128.344 -1.419 RESID 47 (A): HA 5.251 5.251 5.074 0.177 RESID 47 (A): CA 50.712 50.712 50.447 0.266 RESID 47 (A): CB 23.887 23.887 21.398 2.489 RESID 47 (A): H 9.421 9.421 7.972 1.449 RESID 48 (R): N 122.897 122.897 124.041 -1.144 RESID 48 (R): HA 5.347 5.347 4.575 0.772 RESID 48 (R): CA 55.495 55.495 54.651 0.844 RESID 48 (R): CB 32.687 32.687 30.656 2.031 RESID 48 (R): H 8.971 8.971 8.149 0.822 RESID 49 (F): N 125.947 125.947 126.704 -0.757 RESID 49 (F): HA 5.036 5.036 4.922 0.114 RESID 49 (F): CA 55.820 55.820 56.664 -0.844 RESID 49 (F): CB 41.379 41.379 39.267 2.112 RESID 49 (F): H 9.532 9.532 8.390 1.142 RESID 50 (M): N 117.441 117.441 123.495 -6.054 RESID 50 (M): HA 5.043 5.043 4.765 0.278 RESID 50 (M): CA 54.494 54.494 53.922 0.572 RESID 50 (M): CB 33.356 33.356 31.763 1.593 RESID 50 (M): H 8.463 8.463 8.413 0.050 RESID 51 (G): N 110.428 110.428 112.214 -1.786 RESID 51 (G): CA 44.748 44.748 44.606 0.142 RESID 51 (G): H 7.771 7.771 8.407 -0.636 RESID 52 (Y): N 115.879 115.879 120.576 -4.697 RESID 52 (Y): HA 4.635 4.635 4.583 0.052 RESID 52 (Y): CA 58.678 58.678 60.420 -1.742 RESID 52 (Y): CB 41.034 41.034 39.650 1.384 RESID 52 (Y): H 8.714 8.714 8.751 -0.037 RESID 53 (T): N 117.451 117.451 118.278 -0.827 RESID 53 (T): HA 4.701 4.701 4.631 0.070 RESID 53 (T): CA 59.819 59.819 60.400 -0.581 RESID 53 (T): CB 70.062 70.062 70.405 -0.343 RESID 53 (T): H 7.561 7.561 8.260 -0.699 RESID 54 (K): N 124.003 124.003 124.374 -0.371 RESID 54 (K): HA 4.343 4.343 4.563 -0.220 RESID 54 (K): CA 55.678 55.678 56.223 -0.545 RESID 54 (K): CB 34.155 34.155 32.498 1.657 RESID 54 (K): H 8.531 8.531 8.794 -0.263 RESID 55 (L): N 121.974 121.974 121.510 0.464 RESID 55 (L): HA 4.519 4.519 4.675 -0.156 RESID 55 (L): CA 56.703 56.703 54.343 2.360 RESID 55 (L): CB 45.182 45.182 42.265 2.917 RESID 55 (L): H 8.099 8.099 7.709 0.390 RESID 56 (T): N 122.441 122.441 116.583 5.858 RESID 56 (T): HA 4.658 4.658 4.629 0.029 RESID 56 (T): CA 62.633 62.633 62.928 -0.296 RESID 56 (T): CB 69.256 69.256 69.435 -0.179 RESID 56 (T): H 7.980 7.980 7.977 0.003 RESID 57 (V): N 125.097 125.097 124.449 0.648 RESID 57 (V): HA 4.137 4.137 4.487 -0.350 RESID 57 (V): CA 61.399 61.399 61.399 -0.000 RESID 57 (V): CB 35.290 35.290 36.211 -0.920 RESID 57 (V): H 9.314 9.314 8.976 0.338 RESID 58 (I): N 123.690 123.690 121.063 2.627 RESID 58 (I): HA 4.146 4.146 4.509 -0.363 RESID 58 (I): CA 61.340 61.340 60.657 0.683 RESID 58 (I): CB 41.556 41.556 40.513 1.043 RESID 58 (I): H 7.076 7.076 8.336 -1.260 RESID 59 (T): N 124.920 124.920 121.646 3.274 RESID 59 (T): HA 4.302 4.302 4.140 0.162 RESID 59 (T): CA 64.250 64.250 65.117 -0.867 RESID 59 (T): CB 69.107 69.107 69.325 -0.218 RESID 59 (T): H 8.981 8.981 8.958 0.023 RESID 60 (G): N 113.283 113.283 106.728 6.555 RESID 60 (G): CA 44.153 44.153 45.034 -0.881 RESID 60 (G): H 8.952 8.952 7.572 1.380 RESID 61 (K): N 119.343 119.343 121.845 -2.502 RESID 61 (K): HA 3.902 3.902 3.897 0.005 RESID 61 (K): CA 58.796 58.796 59.178 -0.382 RESID 61 (K): CB 33.104 33.104 32.558 0.546 RESID 61 (K): H 8.221 8.221 8.562 -0.341 RESID 62 (D): N 116.584 116.584 115.954 0.630 RESID 62 (D): HA 4.346 4.346 4.479 -0.133 RESID 62 (D): CA 55.107 55.107 55.795 -0.688 RESID 62 (D): CB 40.311 40.311 41.029 -0.718 RESID 62 (D): H 8.664 8.664 8.383 0.281 RESID 63 (G): N 104.314 104.314 106.108 -1.794 RESID 63 (G): CA 46.108 46.108 45.764 0.344 RESID 63 (G): H 8.081 8.081 7.564 0.517 RESID 64 (K): N 118.980 118.980 118.608 0.372 RESID 64 (K): HA 4.132 4.132 4.469 -0.337 RESID 64 (K): CA 56.052 56.052 53.789 2.263 RESID 64 (K): CB 33.457 33.457 36.076 -2.619 RESID 64 (K): H 7.218 7.218 7.833 -0.615 RESID 65 (N): N 116.561 116.561 121.347 -4.786 RESID 65 (N): HA 4.775 4.775 4.758 0.017 RESID 65 (N): CA 51.997 51.997 53.784 -1.787 RESID 65 (N): CB 37.931 37.931 38.490 -0.559 RESID 65 (N): H 8.599 8.599 8.726 -0.127 RESID 66 (L): N 125.667 125.667 127.110 -1.443 RESID 66 (L): HA 4.282 4.282 4.079 0.203 RESID 66 (L): CA 56.524 56.524 57.711 -1.187 RESID 66 (L): CB 44.040 44.040 41.888 2.152 RESID 66 (L): H 9.476 9.476 8.536 0.940 RESID 67 (L): N 113.902 113.902 115.825 -1.923 RESID 67 (L): HA 4.409 4.409 4.481 -0.072 RESID 67 (L): CA 56.196 56.196 56.557 -0.361 RESID 67 (L): CB 42.199 42.199 41.916 0.283 RESID 67 (L): H 7.632 7.632 8.055 -0.423 RESID 68 (Y): N 118.205 118.205 118.387 -0.182 RESID 68 (Y): HA 4.439 4.439 4.734 -0.295 RESID 68 (Y): CA 59.687 59.687 57.467 2.220 RESID 68 (Y): CB 39.234 39.234 39.345 -0.111 RESID 68 (Y): H 7.273 7.273 8.140 -0.867 RESID 69 (N): N 112.856 112.856 118.339 -5.483 RESID 69 (N): HA 4.672 4.672 4.828 -0.156 RESID 69 (N): CA 52.161 52.161 53.985 -1.824 RESID 69 (N): CB 38.723 38.723 41.268 -2.545 RESID 69 (N): H 7.522 7.522 8.246 -0.724 RESID 70 (G): N 104.336 104.336 107.364 -3.028 RESID 70 (G): CA 46.230 46.230 45.364 0.866 RESID 70 (G): H 7.333 7.333 8.052 -0.719 RESID 71 (T): N 115.586 115.586 117.873 -2.287 RESID 71 (T): HA 3.955 3.955 4.215 -0.260 RESID 71 (T): CA 66.395 66.395 63.375 3.020 RESID 71 (T): CB 68.565 68.565 69.406 -0.841 RESID 71 (T): H 7.985 7.985 8.200 -0.215 RESID 72 (A): N 117.985 117.985 124.993 -7.008 RESID 72 (A): HA 5.192 5.192 4.670 0.522 RESID 72 (A): CA 49.762 49.762 52.328 -2.566 RESID 72 (A): CB 23.334 23.334 20.062 3.272 RESID 72 (A): H 7.621 7.621 8.064 -0.443 RESID 73 (K): N 115.606 115.606 124.444 -8.838 RESID 73 (K): HA 4.664 4.664 4.727 -0.063 RESID 73 (K): CA 55.293 55.293 55.709 -0.416 RESID 73 (K): CB 36.902 36.902 35.969 0.932 RESID 73 (K): H 8.527 8.527 8.315 0.212 RESID 74 (M): N 125.163 125.163 125.638 -0.475 RESID 74 (M): HA 4.803 4.803 4.683 0.120 RESID 74 (M): CA 55.137 55.137 55.325 -0.188 RESID 74 (M): CB 32.012 32.012 32.439 -0.427 RESID 74 (M): H 8.980 8.980 8.890 0.090 RESID 75 (F): N 120.436 120.436 123.097 -2.661 RESID 75 (F): HA 4.858 4.858 4.806 0.052 RESID 75 (F): CA 56.473 56.473 55.815 0.658 RESID 75 (F): CB 41.018 41.018 40.095 0.923 RESID 75 (F): H 8.042 8.042 8.374 -0.332 RESID 76 (K): N 121.509 121.509 120.515 0.994 RESID 76 (K): HA 4.217 4.217 4.302 -0.085 RESID 76 (K): CA 56.856 56.856 56.337 0.520 RESID 76 (K): CB 35.568 35.568 34.803 0.765 RESID 76 (K): H 6.939 6.939 7.545 -0.606 RESID 77 (S): N 116.975 116.975 119.218 -2.243 RESID 77 (S): HA 5.264 5.264 5.252 0.012 RESID 77 (S): CA 56.777 56.777 57.614 -0.836 RESID 77 (S): CB 65.133 65.133 64.554 0.579 RESID 77 (S): H 8.213 8.213 8.486 -0.273 RESID 78 (D): N 124.581 124.581 124.623 -0.042 RESID 78 (D): HA 5.153 5.153 4.784 0.369 RESID 78 (D): CA 53.149 53.149 52.770 0.379 RESID 78 (D): CB 44.246 44.246 43.302 0.944 RESID 78 (D): H 9.438 9.438 8.284 1.154 RESID 79 (A): N 125.561 125.561 122.356 3.205 RESID 79 (A): HA 3.756 3.756 4.589 -0.833 RESID 79 (A): CA 52.943 52.943 50.791 2.152 RESID 79 (A): CB 19.678 19.678 21.075 -1.397 RESID 79 (A): H 8.612 8.612 8.344 0.268 RESID 80 (I): N 122.366 122.366 125.746 -3.380 RESID 80 (I): HA 3.892 3.892 4.140 -0.248 RESID 80 (I): CA 60.473 60.473 60.688 -0.215 RESID 80 (I): CB 38.791 38.791 38.600 0.191 RESID 80 (I): H 8.170 8.170 8.432 -0.262 RESID 81 (L): N 125.532 125.532 127.497 -1.965 RESID 81 (L): HA 4.740 4.740 4.797 -0.057 RESID 81 (L): CA 53.904 53.904 53.960 -0.056 RESID 81 (L): CB 43.881 43.881 42.845 1.036 RESID 81 (L): H 8.322 8.322 8.389 -0.067 RESID 82 (G): N 108.372 108.372 109.432 -1.060 RESID 82 (G): CA 43.830 43.830 44.973 -1.143 RESID 82 (G): H 8.841 8.841 8.499 0.342 RESID 83 (Q): N 120.869 120.869 118.361 2.508 RESID 83 (Q): HA 4.010 4.010 4.294 -0.284 RESID 83 (Q): CA 57.694 57.694 57.305 0.389 RESID 83 (Q): CB 28.845 28.845 28.873 -0.028 RESID 83 (Q): H 8.607 8.607 8.348 0.259 RESID 84 (N): N 115.867 115.867 117.551 -1.684 RESID 84 (N): HA 4.389 4.389 4.832 -0.443 RESID 84 (N): CA 54.010 54.010 52.813 1.197 RESID 84 (N): CB 37.554 37.554 37.972 -0.418 RESID 84 (N): H 8.693 8.693 8.148 0.545 RESID 85 (K): N 108.635 108.635 116.421 -7.786 RESID 85 (K): HA 3.503 3.503 3.881 -0.378 RESID 85 (K): CA 58.260 58.260 57.003 1.257 RESID 85 (K): CB 29.406 29.406 31.562 -2.156 RESID 85 (K): H 8.056 8.056 8.316 -0.260 RESID 86 (V): N 116.401 116.401 118.745 -2.344 RESID 86 (V): HA 3.961 3.961 3.927 0.034 RESID 86 (V): CA 61.851 61.851 62.126 -0.275 RESID 86 (V): CB 33.329 33.329 31.342 1.987 RESID 86 (V): H 6.867 6.867 7.541 -0.674 RESID 87 (V): N 125.522 125.522 127.937 -2.415 RESID 87 (V): HA 3.881 3.881 4.009 -0.128 RESID 87 (V): CA 64.044 64.044 63.040 1.004 RESID 87 (V): CB 31.751 31.751 32.130 -0.379 RESID 87 (V): H 8.340 8.340 8.346 -0.006 RESID 88 (I): N 120.175 120.175 120.068 0.107 RESID 88 (I): HA 4.417 4.417 4.603 -0.186 RESID 88 (I): CA 61.068 61.068 60.513 0.555 RESID 88 (I): CB 39.827 39.827 39.929 -0.102 RESID 88 (I): H 8.441 8.441 8.415 0.026 RESID 89 (G): N 108.028 108.028 106.794 1.234 RESID 89 (G): CA 46.084 46.084 45.430 0.654 RESID 89 (G): H 7.237 7.237 7.021 0.216 RESID 90 (W): N 115.373 115.373 118.652 -3.279 RESID 90 (W): HA 5.214 5.214 5.007 0.207 RESID 90 (W): CA 57.922 57.922 56.851 1.071 RESID 90 (W): CB 35.848 35.848 32.744 3.104 RESID 90 (W): H 9.234 9.234 8.095 1.139 RESID 91 (D): N 121.465 121.465 124.521 -3.056 RESID 91 (D): HA 5.721 5.721 4.844 0.877 RESID 91 (D): CA 54.299 54.299 54.225 0.074 RESID 91 (D): CB 42.900 42.900 41.017 1.883 RESID 91 (D): H 9.127 9.127 8.339 0.788 RESID 92 (K): N 120.982 120.982 125.548 -4.566 RESID 92 (K): HA 4.849 4.849 4.439 0.410 RESID 92 (K): CA 55.367 55.367 55.261 0.106 RESID 92 (K): CB 37.035 37.035 32.139 4.896 RESID 92 (K): H 9.374 9.374 8.234 1.140 RESID 93 (Y): N 118.204 118.204 124.624 -6.420 RESID 93 (Y): HA 5.279 5.279 4.829 0.450 RESID 93 (Y): CA 55.940 55.940 58.967 -3.027 RESID 93 (Y): CB 39.898 39.898 39.284 0.614 RESID 93 (Y): H 7.840 7.840 8.122 -0.282 RESID 94 (F): N 117.039 117.039 117.755 -0.716 RESID 94 (F): HA 5.810 5.810 5.445 0.365 RESID 94 (F): CA 56.340 56.340 57.196 -0.856 RESID 94 (F): CB 43.479 43.479 44.215 -0.736 RESID 94 (F): H 9.448 9.448 8.718 0.730 RESID 95 (E): N 122.322 122.322 124.227 -1.905 RESID 95 (E): HA 4.855 4.855 4.982 -0.127 RESID 95 (E): CA 54.866 54.866 55.041 -0.175 RESID 95 (E): CB 33.890 33.890 30.396 3.494 RESID 95 (E): H 9.395 9.395 9.059 0.336 RESID 96 (I): N 124.779 124.779 124.089 0.690 RESID 96 (I): HA 4.629 4.629 4.463 0.166 RESID 96 (I): CA 58.571 58.571 58.525 0.046 RESID 96 (I): CB 44.206 44.206 37.880 6.325 RESID 96 (I): H 9.298 9.298 8.200 1.098 RESID 97 (P): HA 4.554 4.554 4.485 0.069 RESID 97 (P): CA 63.286 63.286 63.012 0.274 RESID 97 (P): CB 31.647 31.647 32.813 -1.166 RESID 98 (M): N 124.284 124.284 117.626 6.658 RESID 98 (M): HA 3.785 3.785 4.420 -0.635 RESID 98 (M): CA 60.531 60.531 58.457 2.074 RESID 98 (M): CB 33.260 33.260 33.627 -0.367 RESID 98 (M): H 8.441 8.441 8.724 -0.283 RESID 99 (D): N 113.716 113.716 120.511 -6.795 RESID 99 (D): HA 4.476 4.476 4.405 0.071 RESID 99 (D): CA 55.636 55.636 56.258 -0.622 RESID 99 (D): CB 40.444 40.444 40.979 -0.535 RESID 99 (D): H 8.722 8.722 8.221 0.501 RESID 100 (A): N 117.791 117.791 120.480 -2.689 RESID 100 (A): HA 4.403 4.403 4.398 0.005 RESID 100 (A): CA 52.322 52.322 52.112 0.210 RESID 100 (A): CB 20.921 20.921 18.638 2.283 RESID 100 (A): H 7.428 7.428 8.294 -0.866 RESID 101 (L): N 117.260 117.260 119.163 -1.903 RESID 101 (L): HA 4.441 4.441 4.410 0.031 RESID 101 (L): CA 54.372 54.372 53.686 0.686 RESID 101 (L): CB 43.464 43.464 43.597 -0.133 RESID 101 (L): H 7.063 7.063 7.528 -0.465 RESID 102 (Q): N 118.762 118.762 119.063 -0.301 RESID 102 (Q): HA 3.831 3.831 4.104 -0.273 RESID 102 (Q): CA 58.069 58.069 58.164 -0.095 RESID 102 (Q): CB 30.266 30.266 29.227 1.039 RESID 102 (Q): H 9.006 9.006 8.805 0.201 RESID 103 (D): N 115.635 115.635 116.221 -0.586 RESID 103 (D): HA 4.389 4.389 4.654 -0.265 RESID 103 (D): CA 52.518 52.518 53.084 -0.566 RESID 103 (D): CB 41.524 41.524 42.930 -1.406 RESID 103 (D): H 7.915 7.915 7.840 0.075 RESID 104 (N): N 116.584 116.584 117.105 -0.521 RESID 104 (N): HA 4.268 4.268 4.122 0.146 RESID 104 (N): CA 51.699 51.699 53.971 -2.272 RESID 104 (N): CB 35.783 35.783 38.467 -2.684 RESID 104 (N): H 7.930 7.930 8.370 -0.440 RESID 105 (S): N 113.212 113.212 111.981 1.231 RESID 105 (S): HA 5.201 5.201 4.806 0.395 RESID 105 (S): CA 57.800 57.800 56.740 1.060 RESID 105 (S): CB 66.764 66.764 65.215 1.550 RESID 105 (S): H 7.787 7.787 7.334 0.453 RESID 106 (I): N 116.188 116.188 124.708 -8.520 RESID 106 (I): HA 4.929 4.929 4.351 0.578 RESID 106 (I): CA 57.011 57.011 61.519 -4.508 RESID 106 (I): CB 42.277 42.277 39.940 2.337 RESID 106 (I): H 8.896 8.896 8.846 0.050 RESID 107 (Q): N 122.090 122.090 123.750 -1.660 RESID 107 (Q): HA 4.264 4.264 4.802 -0.538 RESID 107 (Q): CA 55.521 55.521 54.911 0.610 RESID 107 (Q): CB 33.421 33.421 32.859 0.562 RESID 107 (Q): H 7.300 7.300 8.281 -0.981 RESID 108 (I): N 125.164 125.164 122.382 2.782 RESID 108 (I): HA 4.322 4.322 4.689 -0.367 RESID 108 (I): CA 60.122 60.122 59.809 0.313 RESID 108 (I): CB 41.073 41.073 42.904 -1.831 RESID 108 (I): H 8.609 8.609 8.714 -0.105 RESID 109 (K): N 122.025 122.025 119.745 2.280 RESID 109 (K): HA 5.194 5.194 5.242 -0.048 RESID 109 (K): CA 54.037 54.037 54.590 -0.553 RESID 109 (K): CB 36.354 36.354 36.787 -0.433 RESID 109 (K): H 8.217 8.217 8.490 -0.273 RESID 110 (A): N 120.594 120.594 122.363 -1.769 RESID 110 (A): HA 5.240 5.240 4.931 0.309 RESID 110 (A): CA 51.612 51.612 50.348 1.264 RESID 110 (A): CB 23.576 23.576 23.057 0.519 RESID 110 (A): H 8.799 8.799 8.825 -0.026 RESID 111 (L): N 121.646 121.646 120.327 1.319 RESID 111 (L): HA 3.512 3.512 4.088 -0.576 RESID 111 (L): CA 55.346 55.346 53.889 1.457 RESID 111 (L): CB 45.286 45.286 42.635 2.651 RESID 111 (L): H 8.338 8.338 7.428 0.910 RESID 112 (S): N 120.259 120.259 121.517 -1.258 RESID 112 (S): HA 4.696 4.696 4.372 0.324 RESID 112 (S): CA 57.812 57.812 60.585 -2.773 RESID 112 (S): CB 63.515 63.515 64.175 -0.660 RESID 112 (S): H 8.781 8.781 8.813 -0.032 RESID 113 (S): N 111.196 111.196 115.995 -4.799 RESID 113 (S): HA 4.376 4.376 4.540 -0.164 RESID 113 (S): CA 57.787 57.787 59.472 -1.685 RESID 113 (S): CB 64.507 64.507 64.416 0.091 RESID 113 (S): H 7.714 7.714 7.918 -0.204 RESID 114 (G): N 109.379 109.379 110.962 -1.583 RESID 114 (G): CA 47.633 47.633 44.860 2.773 RESID 114 (G): H 8.604 8.604 8.725 -0.121 RESID 115 (T): N 114.961 114.961 110.987 3.974 RESID 115 (T): HA 4.197 4.197 3.965 0.232 RESID 115 (T): CA 60.982 60.982 63.031 -2.049 RESID 115 (T): CB 69.092 69.092 67.477 1.615 RESID 115 (T): H 8.563 8.563 7.870 0.693 RESID 116 (T): N 118.347 118.347 116.593 1.754 RESID 116 (T): HA 4.291 4.291 4.295 -0.004 RESID 116 (T): CA 63.325 63.325 64.879 -1.554 RESID 116 (T): CB 70.133 70.133 69.549 0.584 RESID 116 (T): H 8.165 8.165 7.976 0.189 RESID 117 (F): N 124.654 124.654 125.582 -0.928 RESID 117 (F): HA 4.750 4.750 4.969 -0.219 RESID 117 (F): CA 57.862 57.862 56.677 1.185 RESID 117 (F): CB 41.858 41.858 41.995 -0.137 RESID 117 (F): H 8.743 8.743 8.478 0.265 RESID 118 (V): N 120.346 120.346 127.019 -6.673 RESID 118 (V): HA 4.172 4.172 4.072 0.100 RESID 118 (V): CA 61.661 61.661 62.032 -0.371 RESID 118 (V): CB 33.699 33.699 33.147 0.552 RESID 118 (V): H 8.982 8.982 8.776 0.206 RESID 119 (Y): N 122.700 122.700 126.984 -4.284 RESID 119 (Y): HA 4.816 4.816 4.813 0.003 RESID 119 (Y): CA 57.229 57.229 56.356 0.873 RESID 119 (Y): CB 41.474 41.474 39.746 1.728 RESID 119 (Y): H 8.596 8.596 8.513 0.083 RESID 120 (S): N 115.100 115.100 118.743 -3.643 RESID 120 (S): HA 4.787 4.787 4.283 0.504 RESID 120 (S): CA 58.372 58.372 57.736 0.636 RESID 120 (S): CB 65.952 65.952 64.466 1.486 RESID 120 (S): H 8.896 8.896 8.820 0.076 RESID 121 (Q): N 120.667 120.667 119.027 1.640 RESID 121 (Q): HA 4.477 4.477 4.171 0.306 RESID 121 (Q): CA 55.807 55.807 56.265 -0.458 RESID 121 (Q): CB 29.004 29.004 29.537 -0.533 RESID 121 (Q): H 9.890 9.890 8.333 1.557 RESID 122 (K): N 124.483 124.483 120.820 3.663 RESID 122 (K): HA 4.689 4.689 5.107 -0.418 RESID 122 (K): CA 55.656 55.656 55.105 0.551 RESID 122 (K): CB 33.583 33.583 34.441 -0.858 RESID 122 (K): H 8.490 8.490 8.375 0.115 RESID 123 (I): N 125.688 125.688 126.890 -1.202 RESID 123 (I): HA 4.537 4.537 4.619 -0.082 RESID 123 (I): CA 57.407 57.407 58.529 -1.122 RESID 123 (I): CB 38.308 38.308 38.820 -0.512 RESID 123 (I): H 8.619 8.619 8.868 -0.249 RESID 124 (D): N 126.406 126.406 129.182 -2.776 RESID 124 (D): HA 4.981 4.981 4.655 0.326 RESID 124 (D): CA 54.125 54.125 56.111 -1.986 RESID 124 (D): CB 43.230 43.230 42.439 0.791 RESID 124 (D): H 8.478 8.478 8.281 0.197 RESID 125 (F): N 114.803 114.803 120.545 -5.742 RESID 125 (F): HA 5.054 5.054 4.957 0.097 RESID 125 (F): CA 55.698 55.698 55.707 -0.009 RESID 125 (F): CB 42.598 42.598 41.220 1.378 RESID 125 (F): H 7.887 7.887 8.409 -0.522 RESID 126 (E): N 118.039 118.039 118.818 -0.779 RESID 126 (E): HA 4.607 4.607 4.618 -0.011 RESID 126 (E): CA 54.591 54.591 54.710 -0.119 RESID 126 (E): CB 33.121 33.121 33.677 -0.556 RESID 126 (E): H 9.213 9.213 8.645 0.568 RESID 127 (R): N 119.397 119.397 121.558 -2.161 RESID 127 (R): HA 4.955 4.955 4.827 0.128 RESID 127 (R): CA 55.330 55.330 54.998 0.332 RESID 127 (R): CB 34.180 34.180 30.359 3.821 RESID 127 (R): H 8.413 8.413 8.730 -0.317 N HA C CA CB H RESID 3 (E): -1.375 -0.128 ----- 0.073 0.584 -0.103 RESID 4 (A): 0.361 -0.576 ----- 0.206 0.983 0.244 RESID 5 (L): 0.070 0.157 ----- -0.984 0.926 -0.141 RESID 6 (P): ----- -0.431 ----- 0.963 0.452 ----- RESID 7 (L): -3.572 -0.017 ----- 0.784 2.894 -0.140 RESID 8 (Y): -4.353 0.202 ----- -0.722 0.019 0.110 RESID 9 (Y): 3.470 -0.207 ----- 0.943 0.223 -0.473 RESID 10 (L): 1.416 0.280 ----- 0.078 0.814 -0.145 RESID 11 (Q): -1.016 -0.225 ----- -0.665 1.359 0.247 RESID 12 (I): -0.680 0.547 ----- -0.720 0.992 0.955 RESID 13 (T): 9.051 0.785 ----- -3.765 1.450 0.859 RESID 14 (G): 3.088 ----- ----- 2.366 ----- -0.051 RESID 15 (I): -0.789 0.156 ----- 0.752 2.271 0.108 RESID 16 (T): -4.406 -0.318 ----- 0.388 -2.523 -0.470 RESID 17 (S): -2.410 0.382 ----- 1.825 1.893 0.548 RESID 18 (D): -4.288 -0.074 ----- -0.394 -1.497 1.288 RESID 19 (G): 1.799 ----- ----- 0.494 ----- 0.042 RESID 20 (N): 2.016 -0.112 ----- -0.120 -2.918 -0.377 RESID 21 (D): -2.028 -0.325 ----- 0.033 -0.304 0.309 RESID 22 (F): -5.855 -0.534 ----- 0.799 0.387 -0.444 RESID 23 (A): -3.642 0.281 ----- -0.454 0.346 -0.718 RESID 24 (W): 3.468 -0.436 ----- 1.088 -0.016 0.107 RESID 25 (D): 5.792 0.847 ----- -1.714 1.794 1.013 RESID 26 (N): 4.190 -0.010 ----- 0.789 -0.542 0.267 RESID 27 (L): -4.353 0.413 ----- -1.234 2.740 -0.860 RESID 28 (T): -4.062 0.304 ----- -1.084 1.423 0.206 RESID 29 (S): -4.349 -0.170 ----- 0.136 0.537 -0.015 RESID 30 (S): -5.125 -0.086 ----- 0.559 0.918 -0.293 RESID 31 (Q): 1.925 0.198 ----- -0.168 1.018 0.269 RESID 32 (T): -0.764 -0.135 ----- 0.644 -0.962 -0.114 RESID 33 (K): -0.739 0.153 ----- -1.472 -0.662 -0.045 RESID 34 (A): 1.102 -0.206 ----- -0.651 -0.709 -0.066 RESID 35 (P): ----- -0.129 ----- 1.255 0.222 ----- RESID 36 (N): -0.831 0.220 ----- -0.297 -0.034 0.590 RESID 37 (V): 1.308 -0.255 ----- 1.367 0.276 -0.070 RESID 38 (L): -1.287 -0.235 ----- 0.490 0.860 0.140 RESID 39 (K): -0.348 -0.034 ----- 0.772 -1.126 -0.816 RESID 40 (G): -1.800 ----- ----- -0.171 ----- 0.451 RESID 41 (N): 0.070 0.382 ----- 1.032 3.230 0.882 RESID 42 (K): 1.647 0.598 ----- 0.399 5.548 1.272 RESID 43 (L): -3.949 0.082 ----- -0.464 1.741 0.257 RESID 44 (Y): -2.563 0.293 ----- 0.055 0.965 -0.622 RESID 45 (V): -7.358 0.178 ----- -1.137 2.169 0.304 RESID 46 (K): 0.775 0.642 ----- -0.360 2.815 -0.300 RESID 47 (A): -1.419 0.177 ----- 0.266 2.489 1.449 RESID 48 (R): -1.144 0.772 ----- 0.844 2.031 0.822 RESID 49 (F): -0.757 0.114 ----- -0.844 2.112 1.142 RESID 50 (M): -6.054 0.278 ----- 0.572 1.593 0.050 RESID 51 (G): -1.786 ----- ----- 0.142 ----- -0.636 RESID 52 (Y): -4.697 0.052 ----- -1.742 1.384 -0.037 RESID 53 (T): -0.827 0.070 ----- -0.581 -0.343 -0.699 RESID 54 (K): -0.371 -0.220 ----- -0.545 1.657 -0.263 RESID 55 (L): 0.464 -0.156 ----- 2.360 2.917 0.390 RESID 56 (T): 5.858 0.029 ----- -0.296 -0.179 0.003 RESID 57 (V): 0.648 -0.350 ----- -0.000 -0.920 0.338 RESID 58 (I): 2.627 -0.363 ----- 0.683 1.043 -1.260 RESID 59 (T): 3.274 0.162 ----- -0.867 -0.218 0.023 RESID 60 (G): 6.555 ----- ----- -0.881 ----- 1.380 RESID 61 (K): -2.502 0.005 ----- -0.382 0.546 -0.341 RESID 62 (D): 0.630 -0.133 ----- -0.688 -0.718 0.281 RESID 63 (G): -1.794 ----- ----- 0.344 ----- 0.517 RESID 64 (K): 0.372 -0.337 ----- 2.263 -2.619 -0.615 RESID 65 (N): -4.786 0.017 ----- -1.787 -0.559 -0.127 RESID 66 (L): -1.443 0.203 ----- -1.187 2.152 0.940 RESID 67 (L): -1.923 -0.072 ----- -0.361 0.283 -0.423 RESID 68 (Y): -0.182 -0.295 ----- 2.220 -0.111 -0.867 RESID 69 (N): -5.483 -0.156 ----- -1.824 -2.545 -0.724 RESID 70 (G): -3.028 ----- ----- 0.866 ----- -0.719 RESID 71 (T): -2.287 -0.260 ----- 3.020 -0.841 -0.215 RESID 72 (A): -7.008 0.522 ----- -2.566 3.272 -0.443 RESID 73 (K): -8.838 -0.063 ----- -0.416 0.932 0.212 RESID 74 (M): -0.475 0.120 ----- -0.188 -0.427 0.090 RESID 75 (F): -2.661 0.052 ----- 0.658 0.923 -0.332 RESID 76 (K): 0.994 -0.085 ----- 0.520 0.765 -0.606 RESID 77 (S): -2.243 0.012 ----- -0.836 0.579 -0.273 RESID 78 (D): -0.042 0.369 ----- 0.379 0.944 1.154 RESID 79 (A): 3.205 -0.833 ----- 2.152 -1.397 0.268 RESID 80 (I): -3.380 -0.248 ----- -0.215 0.191 -0.262 RESID 81 (L): -1.965 -0.057 ----- -0.056 1.036 -0.067 RESID 82 (G): -1.060 ----- ----- -1.143 ----- 0.342 RESID 83 (Q): 2.508 -0.284 ----- 0.389 -0.028 0.259 RESID 84 (N): -1.684 -0.443 ----- 1.197 -0.418 0.545 RESID 85 (K): -7.786 -0.378 ----- 1.257 -2.156 -0.260 RESID 86 (V): -2.344 0.034 ----- -0.275 1.987 -0.674 RESID 87 (V): -2.415 -0.128 ----- 1.004 -0.379 -0.006 RESID 88 (I): 0.107 -0.186 ----- 0.555 -0.102 0.026 RESID 89 (G): 1.234 ----- ----- 0.654 ----- 0.216 RESID 90 (W): -3.279 0.207 ----- 1.071 3.104 1.139 RESID 91 (D): -3.056 0.877 ----- 0.074 1.883 0.788 RESID 92 (K): -4.566 0.410 ----- 0.106 4.896 1.140 RESID 93 (Y): -6.420 0.450 ----- -3.027 0.614 -0.282 RESID 94 (F): -0.716 0.365 ----- -0.856 -0.736 0.730 RESID 95 (E): -1.905 -0.127 ----- -0.175 3.494 0.336 RESID 96 (I): 0.690 0.166 ----- 0.046 6.325 1.098 RESID 97 (P): ----- 0.069 ----- 0.274 -1.166 ----- RESID 98 (M): 6.658 -0.635 ----- 2.074 -0.367 -0.283 RESID 99 (D): -6.795 0.071 ----- -0.622 -0.535 0.501 RESID 100 (A): -2.689 0.005 ----- 0.210 2.283 -0.866 RESID 101 (L): -1.903 0.031 ----- 0.686 -0.133 -0.465 RESID 102 (Q): -0.301 -0.273 ----- -0.095 1.039 0.201 RESID 103 (D): -0.586 -0.265 ----- -0.566 -1.406 0.075 RESID 104 (N): -0.521 0.146 ----- -2.272 -2.684 -0.440 RESID 105 (S): 1.231 0.395 ----- 1.060 1.550 0.453 RESID 106 (I): -8.520 0.578 ----- -4.508 2.337 0.050 RESID 107 (Q): -1.660 -0.538 ----- 0.610 0.562 -0.981 RESID 108 (I): 2.782 -0.367 ----- 0.313 -1.831 -0.105 RESID 109 (K): 2.280 -0.048 ----- -0.553 -0.433 -0.273 RESID 110 (A): -1.769 0.309 ----- 1.264 0.519 -0.026 RESID 111 (L): 1.319 -0.576 ----- 1.457 2.651 0.910 RESID 112 (S): -1.258 0.324 ----- -2.773 -0.660 -0.032 RESID 113 (S): -4.799 -0.164 ----- -1.685 0.091 -0.204 RESID 114 (G): -1.583 ----- ----- 2.773 ----- -0.121 RESID 115 (T): 3.974 0.232 ----- -2.049 1.615 0.693 RESID 116 (T): 1.754 -0.004 ----- -1.554 0.584 0.189 RESID 117 (F): -0.928 -0.219 ----- 1.185 -0.137 0.265 RESID 118 (V): -6.673 0.100 ----- -0.371 0.552 0.206 RESID 119 (Y): -4.284 0.003 ----- 0.873 1.728 0.083 RESID 120 (S): -3.643 0.504 ----- 0.636 1.486 0.076 RESID 121 (Q): 1.640 0.306 ----- -0.458 -0.533 1.557 RESID 122 (K): 3.663 -0.418 ----- 0.551 -0.858 0.115 RESID 123 (I): -1.202 -0.082 ----- -1.122 -0.512 -0.249 RESID 124 (D): -2.776 0.326 ----- -1.986 0.791 0.197 RESID 125 (F): -5.742 0.097 ----- -0.009 1.378 -0.522 RESID 126 (E): -0.779 -0.011 ----- -0.119 -0.556 0.568 RESID 127 (R): -2.161 0.128 ----- 0.332 3.821 -0.317 DATA CS_STAT_INFO N RMS: 3.443 ppm Count: 122 Average Difference: 1.138 +/- 3.263 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 116 Average Difference: -0.022 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 126 Average Difference: 0.016 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.744 ppm Count: 116 Average Difference: -0.658 +/- 1.622 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 122 Average Difference: -0.090 +/- 0.569 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.056 0.169 RESID 2 (A): CA 53.090 53.090 53.427 -0.337 RESID 2 (A): CB 19.515 19.515 18.561 0.954 RESID 3 (E): N 118.137 118.137 115.083 3.054 RESID 3 (E): HA 4.145 4.145 4.508 -0.363 RESID 3 (E): CA 56.998 56.998 55.034 1.964 RESID 3 (E): CB 30.255 30.255 30.611 -0.356 RESID 3 (E): H 8.544 8.544 7.598 0.946 RESID 4 (A): N 122.826 122.826 123.239 -0.413 RESID 4 (A): HA 4.322 4.322 4.243 0.079 RESID 4 (A): CA 52.088 52.088 52.645 -0.557 RESID 4 (A): CB 19.640 19.640 17.910 1.730 RESID 4 (A): H 7.966 7.966 8.673 -0.707 RESID 5 (L): N 121.880 121.880 119.998 1.882 RESID 5 (L): HA 4.640 4.640 4.290 0.350 RESID 5 (L): CA 53.103 53.103 53.937 -0.834 RESID 5 (L): CB 42.954 42.954 41.963 0.991 RESID 5 (L): H 7.974 7.974 8.106 -0.132 RESID 6 (P): HA 4.260 4.260 4.472 -0.212 RESID 6 (P): CA 63.103 63.103 62.002 1.101 RESID 6 (P): CB 32.731 32.731 32.417 0.314 RESID 7 (L): N 119.980 119.980 121.731 -1.751 RESID 7 (L): HA 4.277 4.277 4.221 0.056 RESID 7 (L): CA 56.196 56.196 55.628 0.568 RESID 7 (L): CB 44.044 44.044 42.065 1.979 RESID 7 (L): H 7.929 7.929 8.338 -0.409 RESID 8 (Y): N 119.529 119.529 124.069 -4.540 RESID 8 (Y): HA 4.970 4.970 4.949 0.021 RESID 8 (Y): CA 55.908 55.908 55.788 0.119 RESID 8 (Y): CB 39.005 39.005 39.286 -0.281 RESID 8 (Y): H 8.357 8.357 8.791 -0.434 RESID 9 (Y): N 122.356 122.356 120.023 2.333 RESID 9 (Y): HA 4.432 4.432 4.645 -0.213 RESID 9 (Y): CA 58.389 58.389 58.129 0.260 RESID 9 (Y): CB 42.339 42.339 41.696 0.643 RESID 9 (Y): H 7.075 7.075 7.607 -0.532 RESID 10 (L): N 128.807 128.807 129.298 -0.491 RESID 10 (L): HA 4.961 4.961 4.835 0.127 RESID 10 (L): CA 54.047 54.047 53.387 0.660 RESID 10 (L): CB 45.521 45.521 43.220 2.301 RESID 10 (L): H 7.798 7.798 8.239 -0.441 RESID 11 (Q): N 121.025 121.025 123.045 -2.020 RESID 11 (Q): HA 4.416 4.416 4.874 -0.458 RESID 11 (Q): CA 54.289 54.289 53.665 0.624 RESID 11 (Q): CB 34.098 34.098 32.471 1.627 RESID 11 (Q): H 8.008 8.008 7.534 0.474 RESID 12 (I): N 125.160 125.160 123.114 2.046 RESID 12 (I): HA 4.249 4.249 3.671 0.578 RESID 12 (I): CA 63.553 63.553 64.482 -0.929 RESID 12 (I): CB 38.447 38.447 38.269 0.178 RESID 12 (I): H 9.732 9.732 8.467 1.265 RESID 13 (T): N 117.703 117.703 109.956 7.747 RESID 13 (T): HA 4.701 4.701 3.916 0.785 RESID 13 (T): CA 61.698 61.698 65.481 -3.783 RESID 13 (T): CB 69.497 69.497 68.201 1.296 RESID 13 (T): H 9.296 9.296 8.229 1.067 RESID 14 (G): N 110.292 110.292 106.662 3.630 RESID 14 (G): CA 46.544 46.544 44.150 2.394 RESID 14 (G): H 7.996 7.996 8.143 -0.147 RESID 15 (I): N 120.779 120.779 120.723 0.056 RESID 15 (I): HA 5.676 5.676 5.421 0.255 RESID 15 (I): CA 60.444 60.444 60.068 0.376 RESID 15 (I): CB 44.301 44.301 42.063 2.238 RESID 15 (I): H 9.027 9.027 8.808 0.219 RESID 16 (T): N 117.111 117.111 118.832 -1.721 RESID 16 (T): HA 4.127 4.127 4.505 -0.378 RESID 16 (T): CA 60.966 60.966 60.724 0.242 RESID 16 (T): CB 67.596 67.596 69.888 -2.292 RESID 16 (T): H 8.638 8.638 9.075 -0.437 RESID 17 (S): N 111.373 111.373 113.784 -2.411 RESID 17 (S): HA 5.502 5.502 4.927 0.575 RESID 17 (S): CA 57.321 57.321 56.105 1.216 RESID 17 (S): CB 66.997 66.997 65.117 1.880 RESID 17 (S): H 8.606 8.606 8.007 0.599 RESID 18 (D): N 119.183 119.183 124.319 -5.136 RESID 18 (D): HA 3.403 3.403 4.441 -1.038 RESID 18 (D): CA 56.382 56.382 57.204 -0.822 RESID 18 (D): CB 39.421 39.421 40.994 -1.573 RESID 18 (D): H 9.272 9.272 8.037 1.235 RESID 19 (G): N 108.000 108.000 104.265 3.735 RESID 19 (G): CA 46.455 46.455 45.340 1.115 RESID 19 (G): H 7.880 7.880 7.818 0.062 RESID 20 (N): N 120.069 120.069 119.036 1.033 RESID 20 (N): HA 4.619 4.619 4.892 -0.273 RESID 20 (N): CA 52.236 52.236 51.958 0.278 RESID 20 (N): CB 36.085 36.085 39.507 -3.422 RESID 20 (N): H 6.957 6.957 7.772 -0.815 RESID 21 (D): N 117.270 117.270 120.178 -2.908 RESID 21 (D): HA 4.108 4.108 4.395 -0.287 RESID 21 (D): CA 55.822 55.822 55.531 0.291 RESID 21 (D): CB 39.251 39.251 39.820 -0.569 RESID 21 (D): H 7.859 7.859 8.023 -0.164 RESID 22 (F): N 105.457 105.457 111.882 -6.425 RESID 22 (F): HA 3.230 3.230 3.796 -0.566 RESID 22 (F): CA 59.664 59.664 58.795 0.869 RESID 22 (F): CB 36.228 36.228 35.944 0.284 RESID 22 (F): H 6.915 6.915 7.827 -0.912 RESID 23 (A): N 118.515 118.515 122.001 -3.486 RESID 23 (A): HA 4.434 4.434 4.188 0.246 RESID 23 (A): CA 51.650 51.650 52.245 -0.595 RESID 23 (A): CB 17.963 17.963 17.927 0.036 RESID 23 (A): H 6.692 6.692 7.464 -0.772 RESID 24 (W): N 129.573 129.573 125.254 4.319 RESID 24 (W): HA 3.946 3.946 4.625 -0.679 RESID 24 (W): CA 59.969 59.969 58.359 1.610 RESID 24 (W): CB 29.788 29.788 30.004 -0.216 RESID 24 (W): H 8.660 8.660 8.185 0.475 RESID 25 (D): N 122.318 122.318 117.549 4.769 RESID 25 (D): HA 5.139 5.139 4.283 0.856 RESID 25 (D): CA 54.279 54.279 55.091 -0.812 RESID 25 (D): CB 42.699 42.699 40.615 2.084 RESID 25 (D): H 9.024 9.024 8.242 0.782 RESID 26 (N): N 121.192 121.192 119.495 1.697 RESID 26 (N): HA 5.113 5.113 4.721 0.392 RESID 26 (N): CA 53.635 53.635 53.705 -0.070 RESID 26 (N): CB 39.832 39.832 38.725 1.107 RESID 26 (N): H 8.724 8.724 8.349 0.375 RESID 27 (L): N 120.887 120.887 125.796 -4.909 RESID 27 (L): HA 4.965 4.965 4.428 0.537 RESID 27 (L): CA 53.516 53.516 54.974 -1.458 RESID 27 (L): CB 45.143 45.143 41.883 3.260 RESID 27 (L): H 7.717 7.717 8.069 -0.352 RESID 28 (T): N 111.864 111.864 114.784 -2.920 RESID 28 (T): HA 4.645 4.645 4.416 0.229 RESID 28 (T): CA 60.667 60.667 61.688 -1.021 RESID 28 (T): CB 71.081 71.081 69.661 1.420 RESID 28 (T): H 8.503 8.503 8.283 0.220 RESID 29 (S): N 114.057 114.057 117.609 -3.552 RESID 29 (S): HA 4.145 4.145 4.320 -0.175 RESID 29 (S): CA 61.268 61.268 60.320 0.948 RESID 29 (S): CB 63.402 63.402 63.268 0.134 RESID 29 (S): H 8.632 8.632 8.709 -0.077 RESID 30 (S): N 111.758 111.758 113.694 -1.936 RESID 30 (S): HA 4.438 4.438 4.676 -0.238 RESID 30 (S): CA 58.571 58.571 57.164 1.407 RESID 30 (S): CB 63.762 63.762 63.090 0.672 RESID 30 (S): H 7.840 7.840 7.676 0.164 RESID 31 (Q): N 121.686 121.686 121.489 0.197 RESID 31 (Q): HA 4.330 4.330 4.135 0.195 RESID 31 (Q): CA 57.007 57.007 57.387 -0.380 RESID 31 (Q): CB 30.579 30.579 29.426 1.153 RESID 31 (Q): H 7.385 7.385 7.554 -0.169 RESID 32 (T): N 110.118 110.118 111.851 -1.733 RESID 32 (T): HA 4.594 4.594 4.628 -0.034 RESID 32 (T): CA 61.696 61.696 60.755 0.941 RESID 32 (T): CB 69.776 69.776 70.280 -0.504 RESID 32 (T): H 8.275 8.275 8.221 0.054 RESID 33 (K): N 120.068 120.068 121.032 -0.964 RESID 33 (K): HA 5.196 5.196 5.058 0.138 RESID 33 (K): CA 54.138 54.138 55.086 -0.948 RESID 33 (K): CB 35.450 35.450 36.113 -0.663 RESID 33 (K): H 7.418 7.418 7.471 -0.053 RESID 34 (A): N 128.412 128.412 125.189 3.223 RESID 34 (A): HA 4.242 4.242 4.400 -0.158 RESID 34 (A): CA 50.728 50.728 51.183 -0.455 RESID 34 (A): CB 17.487 17.487 17.943 -0.456 RESID 34 (A): H 8.652 8.652 8.578 0.074 RESID 35 (P): HA 4.249 4.249 4.344 -0.095 RESID 35 (P): CA 64.902 64.902 63.808 1.094 RESID 35 (P): CB 32.737 32.737 32.364 0.373 RESID 36 (N): N 114.604 114.604 114.591 0.013 RESID 36 (N): HA 5.118 5.118 4.874 0.244 RESID 36 (N): CA 51.766 51.766 51.932 -0.166 RESID 36 (N): CB 42.006 42.006 41.087 0.919 RESID 36 (N): H 8.461 8.461 7.804 0.657 RESID 37 (V): N 122.749 122.749 121.238 1.511 RESID 37 (V): HA 3.640 3.640 4.068 -0.428 RESID 37 (V): CA 63.885 63.885 63.348 0.537 RESID 37 (V): CB 32.377 32.377 31.196 1.181 RESID 37 (V): H 8.401 8.401 8.542 -0.141 RESID 38 (L): N 127.355 127.355 128.957 -1.602 RESID 38 (L): HA 4.332 4.332 4.432 -0.100 RESID 38 (L): CA 54.051 54.051 54.299 -0.248 RESID 38 (L): CB 41.542 41.542 40.115 1.427 RESID 38 (L): H 8.614 8.614 8.345 0.269 RESID 39 (K): N 121.057 121.057 124.733 -3.676 RESID 39 (K): HA 4.398 4.398 4.244 0.154 RESID 39 (K): CA 56.150 56.150 57.430 -1.280 RESID 39 (K): CB 33.264 33.264 33.186 0.078 RESID 39 (K): H 7.744 7.744 8.886 -1.142 RESID 40 (G): N 108.549 108.549 108.877 -0.328 RESID 40 (G): CA 44.866 44.866 45.230 -0.363 RESID 40 (G): H 9.081 9.081 8.592 0.489 RESID 41 (N): N 116.858 116.858 118.815 -1.957 RESID 41 (N): HA 5.045 5.045 4.618 0.427 RESID 41 (N): CA 54.501 54.501 53.610 0.891 RESID 41 (N): CB 42.406 42.406 40.058 2.348 RESID 41 (N): H 9.194 9.194 8.442 0.752 RESID 42 (K): N 122.525 122.525 121.222 1.303 RESID 42 (K): HA 4.536 4.536 4.056 0.480 RESID 42 (K): CA 56.312 56.312 55.386 0.926 RESID 42 (K): CB 36.099 36.099 30.949 5.150 RESID 42 (K): H 9.008 9.008 7.830 1.178 RESID 43 (L): N 123.591 123.591 127.353 -3.762 RESID 43 (L): HA 4.286 4.286 4.119 0.167 RESID 43 (L): CA 53.263 53.263 53.567 -0.304 RESID 43 (L): CB 45.258 45.258 42.259 2.999 RESID 43 (L): H 8.646 8.646 8.181 0.465 RESID 44 (Y): N 122.012 122.012 124.449 -2.437 RESID 44 (Y): HA 5.817 5.817 5.295 0.522 RESID 44 (Y): CA 56.192 56.192 56.467 -0.275 RESID 44 (Y): CB 41.330 41.330 38.951 2.379 RESID 44 (Y): H 8.332 8.332 8.304 0.028 RESID 45 (V): N 115.435 115.435 121.856 -6.421 RESID 45 (V): HA 5.229 5.229 4.715 0.514 RESID 45 (V): CA 59.920 59.920 61.516 -1.596 RESID 45 (V): CB 37.170 37.170 35.438 1.732 RESID 45 (V): H 8.929 8.929 8.551 0.378 RESID 46 (K): N 125.844 125.844 124.935 0.909 RESID 46 (K): HA 4.860 4.860 4.199 0.661 RESID 46 (K): CA 54.298 54.298 54.305 -0.007 RESID 46 (K): CB 35.443 35.443 32.866 2.577 RESID 46 (K): H 8.572 8.572 8.867 -0.295 RESID 47 (A): N 126.925 126.925 125.402 1.523 RESID 47 (A): HA 5.251 5.251 4.330 0.921 RESID 47 (A): CA 50.712 50.712 52.078 -1.366 RESID 47 (A): CB 23.887 23.887 19.709 4.178 RESID 47 (A): H 9.421 9.421 8.232 1.189 RESID 48 (R): N 122.897 122.897 123.833 -0.936 RESID 48 (R): HA 5.347 5.347 4.392 0.955 RESID 48 (R): CA 55.495 55.495 55.513 -0.018 RESID 48 (R): CB 32.687 32.687 31.457 1.230 RESID 48 (R): H 8.971 8.971 7.816 1.155 RESID 49 (F): N 125.947 125.947 125.859 0.088 RESID 49 (F): HA 5.036 5.036 5.244 -0.208 RESID 49 (F): CA 55.820 55.820 56.388 -0.568 RESID 49 (F): CB 41.379 41.379 40.641 0.738 RESID 49 (F): H 9.532 9.532 7.976 1.556 RESID 50 (M): N 117.441 117.441 122.587 -5.146 RESID 50 (M): HA 5.043 5.043 4.854 0.189 RESID 50 (M): CA 54.494 54.494 54.113 0.381 RESID 50 (M): CB 33.356 33.356 31.865 1.491 RESID 50 (M): H 8.463 8.463 7.986 0.477 RESID 51 (G): N 110.428 110.428 112.047 -1.619 RESID 51 (G): CA 44.748 44.748 44.504 0.244 RESID 51 (G): H 7.771 7.771 8.498 -0.727 RESID 52 (Y): N 115.879 115.879 124.320 -8.441 RESID 52 (Y): HA 4.635 4.635 5.114 -0.479 RESID 52 (Y): CA 58.678 58.678 57.666 1.012 RESID 52 (Y): CB 41.034 41.034 38.705 2.329 RESID 52 (Y): H 8.714 8.714 8.673 0.041 RESID 53 (T): N 117.451 117.451 121.757 -4.306 RESID 53 (T): HA 4.701 4.701 4.766 -0.065 RESID 53 (T): CA 59.819 59.819 61.597 -1.778 RESID 53 (T): CB 70.062 70.062 71.165 -1.103 RESID 53 (T): H 7.561 7.561 8.234 -0.673 RESID 54 (K): N 124.003 124.003 124.254 -0.251 RESID 54 (K): HA 4.343 4.343 4.442 -0.099 RESID 54 (K): CA 55.678 55.678 56.372 -0.694 RESID 54 (K): CB 34.155 34.155 33.060 1.095 RESID 54 (K): H 8.531 8.531 8.626 -0.095 RESID 55 (L): N 121.974 121.974 123.234 -1.260 RESID 55 (L): HA 4.519 4.519 4.450 0.069 RESID 55 (L): CA 56.703 56.703 54.022 2.681 RESID 55 (L): CB 45.182 45.182 40.038 5.144 RESID 55 (L): H 8.099 8.099 8.029 0.070 RESID 56 (T): N 122.441 122.441 118.175 4.266 RESID 56 (T): HA 4.658 4.658 4.355 0.303 RESID 56 (T): CA 62.633 62.633 63.203 -0.570 RESID 56 (T): CB 69.256 69.256 69.642 -0.386 RESID 56 (T): H 7.980 7.980 7.882 0.098 RESID 57 (V): N 125.097 125.097 121.021 4.076 RESID 57 (V): HA 4.137 4.137 4.440 -0.303 RESID 57 (V): CA 61.399 61.399 60.710 0.689 RESID 57 (V): CB 35.290 35.290 35.973 -0.683 RESID 57 (V): H 9.314 9.314 9.035 0.279 RESID 58 (I): N 123.690 123.690 121.480 2.210 RESID 58 (I): HA 4.146 4.146 4.478 -0.332 RESID 58 (I): CA 61.340 61.340 60.573 0.767 RESID 58 (I): CB 41.556 41.556 40.567 0.989 RESID 58 (I): H 7.076 7.076 8.489 -1.413 RESID 59 (T): N 124.920 124.920 121.144 3.776 RESID 59 (T): HA 4.302 4.302 4.270 0.032 RESID 59 (T): CA 64.250 64.250 64.657 -0.407 RESID 59 (T): CB 69.107 69.107 69.440 -0.333 RESID 59 (T): H 8.981 8.981 8.999 -0.018 RESID 60 (G): N 113.283 113.283 107.603 5.680 RESID 60 (G): CA 44.153 44.153 44.847 -0.694 RESID 60 (G): H 8.952 8.952 7.555 1.397 RESID 61 (K): N 119.343 119.343 120.868 -1.525 RESID 61 (K): HA 3.902 3.902 3.905 -0.003 RESID 61 (K): CA 58.796 58.796 59.272 -0.476 RESID 61 (K): CB 33.104 33.104 32.410 0.694 RESID 61 (K): H 8.221 8.221 8.331 -0.110 RESID 62 (D): N 116.584 116.584 116.609 -0.025 RESID 62 (D): HA 4.346 4.346 4.433 -0.087 RESID 62 (D): CA 55.107 55.107 56.073 -0.966 RESID 62 (D): CB 40.311 40.311 41.034 -0.723 RESID 62 (D): H 8.664 8.664 8.493 0.171 RESID 63 (G): N 104.314 104.314 106.802 -2.488 RESID 63 (G): CA 46.108 46.108 45.796 0.312 RESID 63 (G): H 8.081 8.081 7.801 0.280 RESID 64 (K): N 118.980 118.980 117.823 1.157 RESID 64 (K): HA 4.132 4.132 4.341 -0.209 RESID 64 (K): CA 56.052 56.052 56.118 -0.066 RESID 64 (K): CB 33.457 33.457 34.324 -0.867 RESID 64 (K): H 7.218 7.218 8.366 -1.148 RESID 65 (N): N 116.561 116.561 119.332 -2.771 RESID 65 (N): HA 4.775 4.775 5.202 -0.427 RESID 65 (N): CA 51.997 51.997 53.380 -1.383 RESID 65 (N): CB 37.931 37.931 39.177 -1.246 RESID 65 (N): H 8.599 8.599 8.108 0.491 RESID 66 (L): N 125.667 125.667 124.263 1.404 RESID 66 (L): HA 4.282 4.282 4.003 0.279 RESID 66 (L): CA 56.524 56.524 58.579 -2.055 RESID 66 (L): CB 44.040 44.040 41.970 2.070 RESID 66 (L): H 9.476 9.476 9.154 0.322 RESID 67 (L): N 113.902 113.902 116.453 -2.551 RESID 67 (L): HA 4.409 4.409 4.399 0.010 RESID 67 (L): CA 56.196 56.196 57.115 -0.919 RESID 67 (L): CB 42.199 42.199 41.504 0.695 RESID 67 (L): H 7.632 7.632 7.967 -0.335 RESID 68 (Y): N 118.205 118.205 117.127 1.078 RESID 68 (Y): HA 4.439 4.439 4.401 0.038 RESID 68 (Y): CA 59.687 59.687 59.636 0.051 RESID 68 (Y): CB 39.234 39.234 39.173 0.061 RESID 68 (Y): H 7.273 7.273 8.329 -1.056 RESID 69 (N): N 112.856 112.856 117.477 -4.621 RESID 69 (N): HA 4.672 4.672 4.682 -0.010 RESID 69 (N): CA 52.161 52.161 54.226 -2.065 RESID 69 (N): CB 38.723 38.723 40.551 -1.828 RESID 69 (N): H 7.522 7.522 7.995 -0.473 RESID 70 (G): N 104.336 104.336 106.413 -2.077 RESID 70 (G): CA 46.230 46.230 46.115 0.115 RESID 70 (G): H 7.333 7.333 7.879 -0.546 RESID 71 (T): N 115.586 115.586 118.735 -3.149 RESID 71 (T): HA 3.955 3.955 4.209 -0.254 RESID 71 (T): CA 66.395 66.395 64.538 1.857 RESID 71 (T): CB 68.565 68.565 68.997 -0.432 RESID 71 (T): H 7.985 7.985 8.272 -0.287 RESID 72 (A): N 117.985 117.985 126.073 -8.088 RESID 72 (A): HA 5.192 5.192 4.482 0.710 RESID 72 (A): CA 49.762 49.762 52.453 -2.691 RESID 72 (A): CB 23.334 23.334 19.035 4.299 RESID 72 (A): H 7.621 7.621 8.223 -0.602 RESID 73 (K): N 115.606 115.606 125.035 -9.429 RESID 73 (K): HA 4.664 4.664 4.913 -0.249 RESID 73 (K): CA 55.293 55.293 55.205 0.088 RESID 73 (K): CB 36.902 36.902 36.856 0.046 RESID 73 (K): H 8.527 8.527 8.221 0.306 RESID 74 (M): N 125.163 125.163 122.683 2.480 RESID 74 (M): HA 4.803 4.803 4.788 0.015 RESID 74 (M): CA 55.137 55.137 57.274 -2.137 RESID 74 (M): CB 32.012 32.012 33.074 -1.062 RESID 74 (M): H 8.980 8.980 8.898 0.082 RESID 75 (F): N 120.436 120.436 116.797 3.639 RESID 75 (F): HA 4.858 4.858 4.902 -0.044 RESID 75 (F): CA 56.473 56.473 57.422 -0.949 RESID 75 (F): CB 41.018 41.018 39.726 1.292 RESID 75 (F): H 8.042 8.042 8.428 -0.386 RESID 76 (K): N 121.509 121.509 121.355 0.154 RESID 76 (K): HA 4.217 4.217 4.415 -0.198 RESID 76 (K): CA 56.856 56.856 55.412 1.444 RESID 76 (K): CB 35.568 35.568 34.480 1.088 RESID 76 (K): H 6.939 6.939 7.519 -0.580 RESID 77 (S): N 116.975 116.975 118.672 -1.697 RESID 77 (S): HA 5.264 5.264 5.427 -0.163 RESID 77 (S): CA 56.777 56.777 57.351 -0.574 RESID 77 (S): CB 65.133 65.133 66.111 -0.978 RESID 77 (S): H 8.213 8.213 8.407 -0.194 RESID 78 (D): N 124.581 124.581 121.622 2.959 RESID 78 (D): HA 5.153 5.153 4.858 0.295 RESID 78 (D): CA 53.149 53.149 53.401 -0.252 RESID 78 (D): CB 44.246 44.246 44.950 -0.704 RESID 78 (D): H 9.438 9.438 8.350 1.088 RESID 79 (A): N 125.561 125.561 122.676 2.885 RESID 79 (A): HA 3.756 3.756 4.869 -1.113 RESID 79 (A): CA 52.943 52.943 50.759 2.184 RESID 79 (A): CB 19.678 19.678 21.594 -1.916 RESID 79 (A): H 8.612 8.612 8.410 0.202 RESID 80 (I): N 122.366 122.366 120.251 2.115 RESID 80 (I): HA 3.892 3.892 4.392 -0.500 RESID 80 (I): CA 60.473 60.473 60.572 -0.099 RESID 80 (I): CB 38.791 38.791 41.442 -2.651 RESID 80 (I): H 8.170 8.170 7.949 0.221 RESID 81 (L): N 125.532 125.532 125.182 0.350 RESID 81 (L): HA 4.740 4.740 5.250 -0.510 RESID 81 (L): CA 53.904 53.904 53.199 0.705 RESID 81 (L): CB 43.881 43.881 44.694 -0.813 RESID 81 (L): H 8.322 8.322 8.352 -0.030 RESID 82 (G): N 108.372 108.372 108.886 -0.514 RESID 82 (G): CA 43.830 43.830 43.953 -0.123 RESID 82 (G): H 8.841 8.841 8.613 0.228 RESID 83 (Q): N 120.869 120.869 119.096 1.773 RESID 83 (Q): HA 4.010 4.010 4.153 -0.143 RESID 83 (Q): CA 57.694 57.694 57.129 0.565 RESID 83 (Q): CB 28.845 28.845 28.114 0.731 RESID 83 (Q): H 8.607 8.607 8.500 0.107 RESID 84 (N): N 115.867 115.867 116.747 -0.880 RESID 84 (N): HA 4.389 4.389 4.844 -0.455 RESID 84 (N): CA 54.010 54.010 53.261 0.749 RESID 84 (N): CB 37.554 37.554 40.008 -2.454 RESID 84 (N): H 8.693 8.693 7.792 0.901 RESID 85 (K): N 108.635 108.635 115.465 -6.830 RESID 85 (K): HA 3.503 3.503 3.872 -0.369 RESID 85 (K): CA 58.260 58.260 57.471 0.789 RESID 85 (K): CB 29.406 29.406 29.849 -0.444 RESID 85 (K): H 8.056 8.056 8.159 -0.103 RESID 86 (V): N 116.401 116.401 119.973 -3.572 RESID 86 (V): HA 3.961 3.961 4.019 -0.058 RESID 86 (V): CA 61.851 61.851 61.524 0.327 RESID 86 (V): CB 33.329 33.329 33.216 0.113 RESID 86 (V): H 6.867 6.867 7.372 -0.505 RESID 87 (V): N 125.522 125.522 128.096 -2.574 RESID 87 (V): HA 3.881 3.881 3.991 -0.110 RESID 87 (V): CA 64.044 64.044 63.234 0.810 RESID 87 (V): CB 31.751 31.751 30.599 1.152 RESID 87 (V): H 8.340 8.340 8.460 -0.120 RESID 88 (I): N 120.175 120.175 119.323 0.852 RESID 88 (I): HA 4.417 4.417 4.246 0.171 RESID 88 (I): CA 61.068 61.068 61.052 0.016 RESID 88 (I): CB 39.827 39.827 38.571 1.256 RESID 88 (I): H 8.441 8.441 7.477 0.964 RESID 89 (G): N 108.028 108.028 106.014 2.014 RESID 89 (G): CA 46.084 46.084 44.671 1.413 RESID 89 (G): H 7.237 7.237 6.857 0.380 RESID 90 (W): N 115.373 115.373 117.675 -2.302 RESID 90 (W): HA 5.214 5.214 4.910 0.304 RESID 90 (W): CA 57.922 57.922 56.241 1.681 RESID 90 (W): CB 35.848 35.848 33.239 2.609 RESID 90 (W): H 9.234 9.234 7.827 1.407 RESID 91 (D): N 121.465 121.465 120.381 1.084 RESID 91 (D): HA 5.721 5.721 4.822 0.899 RESID 91 (D): CA 54.299 54.299 53.589 0.710 RESID 91 (D): CB 42.900 42.900 41.174 1.726 RESID 91 (D): H 9.127 9.127 8.372 0.755 RESID 92 (K): N 120.982 120.982 126.317 -5.335 RESID 92 (K): HA 4.849 4.849 4.279 0.570 RESID 92 (K): CA 55.367 55.367 55.291 0.076 RESID 92 (K): CB 37.035 37.035 31.918 5.117 RESID 92 (K): H 9.374 9.374 7.918 1.456 RESID 93 (Y): N 118.204 118.204 123.458 -5.254 RESID 93 (Y): HA 5.279 5.279 5.010 0.269 RESID 93 (Y): CA 55.940 55.940 57.381 -1.441 RESID 93 (Y): CB 39.898 39.898 40.093 -0.195 RESID 93 (Y): H 7.840 7.840 7.622 0.218 RESID 94 (F): N 117.039 117.039 117.505 -0.466 RESID 94 (F): HA 5.810 5.810 5.017 0.793 RESID 94 (F): CA 56.340 56.340 57.718 -1.378 RESID 94 (F): CB 43.479 43.479 44.169 -0.690 RESID 94 (F): H 9.448 9.448 8.456 0.992 RESID 95 (E): N 122.322 122.322 123.394 -1.072 RESID 95 (E): HA 4.855 4.855 5.032 -0.177 RESID 95 (E): CA 54.866 54.866 55.115 -0.249 RESID 95 (E): CB 33.890 33.890 30.378 3.513 RESID 95 (E): H 9.395 9.395 9.122 0.273 RESID 96 (I): N 124.779 124.779 124.115 0.664 RESID 96 (I): HA 4.629 4.629 4.323 0.306 RESID 96 (I): CA 58.571 58.571 59.650 -1.079 RESID 96 (I): CB 44.206 44.206 38.104 6.102 RESID 96 (I): H 9.298 9.298 8.020 1.278 RESID 97 (P): HA 4.554 4.554 4.452 0.102 RESID 97 (P): CA 63.286 63.286 62.739 0.547 RESID 97 (P): CB 31.647 31.647 32.772 -1.125 RESID 98 (M): N 124.284 124.284 115.671 8.613 RESID 98 (M): HA 3.785 3.785 4.605 -0.820 RESID 98 (M): CA 60.531 60.531 58.141 2.390 RESID 98 (M): CB 33.260 33.260 33.723 -0.463 RESID 98 (M): H 8.441 8.441 8.326 0.115 RESID 99 (D): N 113.716 113.716 120.512 -6.796 RESID 99 (D): HA 4.476 4.476 4.522 -0.046 RESID 99 (D): CA 55.636 55.636 55.445 0.191 RESID 99 (D): CB 40.444 40.444 40.920 -0.476 RESID 99 (D): H 8.722 8.722 8.547 0.175 RESID 100 (A): N 117.791 117.791 120.648 -2.857 RESID 100 (A): HA 4.403 4.403 4.716 -0.313 RESID 100 (A): CA 52.322 52.322 51.432 0.890 RESID 100 (A): CB 20.921 20.921 19.975 0.946 RESID 100 (A): H 7.428 7.428 8.024 -0.596 RESID 101 (L): N 117.260 117.260 119.646 -2.386 RESID 101 (L): HA 4.441 4.441 4.428 0.013 RESID 101 (L): CA 54.372 54.372 54.507 -0.135 RESID 101 (L): CB 43.464 43.464 42.734 0.730 RESID 101 (L): H 7.063 7.063 7.562 -0.499 RESID 102 (Q): N 118.762 118.762 119.561 -0.799 RESID 102 (Q): HA 3.831 3.831 4.210 -0.379 RESID 102 (Q): CA 58.069 58.069 57.628 0.441 RESID 102 (Q): CB 30.266 30.266 29.519 0.747 RESID 102 (Q): H 9.006 9.006 8.672 0.334 RESID 103 (D): N 115.635 115.635 117.371 -1.736 RESID 103 (D): HA 4.389 4.389 4.779 -0.390 RESID 103 (D): CA 52.518 52.518 53.040 -0.522 RESID 103 (D): CB 41.524 41.524 42.504 -0.980 RESID 103 (D): H 7.915 7.915 7.902 0.013 RESID 104 (N): N 116.584 116.584 117.192 -0.608 RESID 104 (N): HA 4.268 4.268 4.185 0.083 RESID 104 (N): CA 51.699 51.699 53.435 -1.736 RESID 104 (N): CB 35.783 35.783 38.221 -2.438 RESID 104 (N): H 7.930 7.930 8.396 -0.466 RESID 105 (S): N 113.212 113.212 112.396 0.816 RESID 105 (S): HA 5.201 5.201 5.007 0.194 RESID 105 (S): CA 57.800 57.800 56.770 1.030 RESID 105 (S): CB 66.764 66.764 65.842 0.922 RESID 105 (S): H 7.787 7.787 7.402 0.385 RESID 106 (I): N 116.188 116.188 123.524 -7.336 RESID 106 (I): HA 4.929 4.929 4.433 0.496 RESID 106 (I): CA 57.011 57.011 60.009 -2.998 RESID 106 (I): CB 42.277 42.277 40.137 2.140 RESID 106 (I): H 8.896 8.896 8.983 -0.087 RESID 107 (Q): N 122.090 122.090 126.384 -4.294 RESID 107 (Q): HA 4.264 4.264 4.944 -0.680 RESID 107 (Q): CA 55.521 55.521 54.929 0.592 RESID 107 (Q): CB 33.421 33.421 32.684 0.737 RESID 107 (Q): H 7.300 7.300 8.375 -1.075 RESID 108 (I): N 125.164 125.164 124.123 1.041 RESID 108 (I): HA 4.322 4.322 4.621 -0.299 RESID 108 (I): CA 60.122 60.122 59.749 0.373 RESID 108 (I): CB 41.073 41.073 42.396 -1.323 RESID 108 (I): H 8.609 8.609 9.103 -0.494 RESID 109 (K): N 122.025 122.025 118.340 3.685 RESID 109 (K): HA 5.194 5.194 5.092 0.102 RESID 109 (K): CA 54.037 54.037 55.178 -1.141 RESID 109 (K): CB 36.354 36.354 36.291 0.063 RESID 109 (K): H 8.217 8.217 8.470 -0.253 RESID 110 (A): N 120.594 120.594 122.881 -2.287 RESID 110 (A): HA 5.240 5.240 4.755 0.485 RESID 110 (A): CA 51.612 51.612 50.552 1.060 RESID 110 (A): CB 23.576 23.576 23.192 0.385 RESID 110 (A): H 8.799 8.799 8.787 0.012 RESID 111 (L): N 121.646 121.646 120.237 1.409 RESID 111 (L): HA 3.512 3.512 3.579 -0.067 RESID 111 (L): CA 55.346 55.346 54.124 1.222 RESID 111 (L): CB 45.286 45.286 42.350 2.936 RESID 111 (L): H 8.338 8.338 7.551 0.787 RESID 112 (S): N 120.259 120.259 123.441 -3.182 RESID 112 (S): HA 4.696 4.696 4.501 0.195 RESID 112 (S): CA 57.812 57.812 60.666 -2.854 RESID 112 (S): CB 63.515 63.515 64.037 -0.522 RESID 112 (S): H 8.781 8.781 8.753 0.028 RESID 113 (S): N 111.196 111.196 113.416 -2.220 RESID 113 (S): HA 4.376 4.376 4.636 -0.260 RESID 113 (S): CA 57.787 57.787 57.009 0.778 RESID 113 (S): CB 64.507 64.507 64.383 0.124 RESID 113 (S): H 7.714 7.714 7.431 0.283 RESID 114 (G): N 109.379 109.379 116.594 -7.215 RESID 114 (G): CA 47.633 47.633 47.519 0.114 RESID 114 (G): H 8.604 8.604 8.741 -0.137 RESID 115 (T): N 114.961 114.961 116.323 -1.362 RESID 115 (T): HA 4.197 4.197 4.565 -0.368 RESID 115 (T): CA 60.982 60.982 62.548 -1.566 RESID 115 (T): CB 69.092 69.092 70.284 -1.192 RESID 115 (T): H 8.563 8.563 8.110 0.453 RESID 116 (T): N 118.347 118.347 120.914 -2.567 RESID 116 (T): HA 4.291 4.291 4.583 -0.292 RESID 116 (T): CA 63.325 63.325 62.955 0.370 RESID 116 (T): CB 70.133 70.133 69.569 0.564 RESID 116 (T): H 8.165 8.165 8.270 -0.105 RESID 117 (F): N 124.654 124.654 127.785 -3.131 RESID 117 (F): HA 4.750 4.750 4.788 -0.038 RESID 117 (F): CA 57.862 57.862 57.211 0.651 RESID 117 (F): CB 41.858 41.858 41.511 0.347 RESID 117 (F): H 8.743 8.743 8.752 -0.009 RESID 118 (V): N 120.346 120.346 126.322 -5.976 RESID 118 (V): HA 4.172 4.172 4.299 -0.127 RESID 118 (V): CA 61.661 61.661 61.303 0.358 RESID 118 (V): CB 33.699 33.699 32.589 1.110 RESID 118 (V): H 8.982 8.982 8.933 0.049 RESID 119 (Y): N 122.700 122.700 124.937 -2.237 RESID 119 (Y): HA 4.816 4.816 4.833 -0.017 RESID 119 (Y): CA 57.229 57.229 56.630 0.599 RESID 119 (Y): CB 41.474 41.474 40.882 0.592 RESID 119 (Y): H 8.596 8.596 8.609 -0.013 RESID 120 (S): N 115.100 115.100 118.489 -3.389 RESID 120 (S): HA 4.787 4.787 4.552 0.235 RESID 120 (S): CA 58.372 58.372 57.517 0.855 RESID 120 (S): CB 65.952 65.952 64.857 1.095 RESID 120 (S): H 8.896 8.896 8.793 0.103 RESID 121 (Q): N 120.667 120.667 118.603 2.064 RESID 121 (Q): HA 4.477 4.477 4.208 0.269 RESID 121 (Q): CA 55.807 55.807 55.944 -0.137 RESID 121 (Q): CB 29.004 29.004 29.194 -0.190 RESID 121 (Q): H 9.890 9.890 8.448 1.442 RESID 122 (K): N 124.483 124.483 120.020 4.463 RESID 122 (K): HA 4.689 4.689 4.600 0.089 RESID 122 (K): CA 55.656 55.656 56.327 -0.671 RESID 122 (K): CB 33.583 33.583 33.340 0.243 RESID 122 (K): H 8.490 8.490 8.377 0.113 RESID 123 (I): N 125.688 125.688 127.155 -1.467 RESID 123 (I): HA 4.537 4.537 4.645 -0.108 RESID 123 (I): CA 57.407 57.407 59.044 -1.637 RESID 123 (I): CB 38.308 38.308 39.122 -0.814 RESID 123 (I): H 8.619 8.619 8.697 -0.078 RESID 124 (D): N 126.406 126.406 128.632 -2.226 RESID 124 (D): HA 4.981 4.981 4.844 0.137 RESID 124 (D): CA 54.125 54.125 56.051 -1.926 RESID 124 (D): CB 43.230 43.230 42.425 0.805 RESID 124 (D): H 8.478 8.478 8.220 0.258 RESID 125 (F): N 114.803 114.803 119.430 -4.627 RESID 125 (F): HA 5.054 5.054 4.957 0.097 RESID 125 (F): CA 55.698 55.698 55.682 0.016 RESID 125 (F): CB 42.598 42.598 41.601 0.997 RESID 125 (F): H 7.887 7.887 8.652 -0.765 RESID 126 (E): N 118.039 118.039 118.039 0.000 RESID 126 (E): HA 4.607 4.607 4.658 -0.051 RESID 126 (E): CA 54.591 54.591 55.056 -0.465 RESID 126 (E): CB 33.121 33.121 33.386 -0.265 RESID 126 (E): H 9.213 9.213 8.871 0.342 RESID 127 (R): N 119.397 119.397 120.515 -1.118 RESID 127 (R): HA 4.955 4.955 5.135 -0.180 RESID 127 (R): CA 55.330 55.330 52.934 2.396 RESID 127 (R): CB 34.180 34.180 29.906 4.274 RESID 127 (R): H 8.413 8.413 8.771 -0.358 N HA C CA CB H RESID 3 (E): 3.054 -0.363 ----- 1.964 -0.356 0.946 RESID 4 (A): -0.413 0.079 ----- -0.557 1.730 -0.707 RESID 5 (L): 1.882 0.350 ----- -0.834 0.991 -0.132 RESID 6 (P): ----- -0.212 ----- 1.101 0.314 ----- RESID 7 (L): -1.751 0.056 ----- 0.568 1.979 -0.409 RESID 8 (Y): -4.540 0.021 ----- 0.119 -0.281 -0.434 RESID 9 (Y): 2.333 -0.213 ----- 0.260 0.643 -0.532 RESID 10 (L): -0.491 0.127 ----- 0.660 2.301 -0.441 RESID 11 (Q): -2.020 -0.458 ----- 0.624 1.627 0.474 RESID 12 (I): 2.046 0.578 ----- -0.929 0.178 1.265 RESID 13 (T): 7.747 0.785 ----- -3.783 1.296 1.067 RESID 14 (G): 3.630 ----- ----- 2.394 ----- -0.147 RESID 15 (I): 0.056 0.255 ----- 0.376 2.238 0.219 RESID 16 (T): -1.721 -0.378 ----- 0.242 -2.292 -0.437 RESID 17 (S): -2.411 0.575 ----- 1.216 1.880 0.599 RESID 18 (D): -5.136 -1.038 ----- -0.822 -1.573 1.235 RESID 19 (G): 3.735 ----- ----- 1.115 ----- 0.062 RESID 20 (N): 1.033 -0.273 ----- 0.278 -3.422 -0.815 RESID 21 (D): -2.908 -0.287 ----- 0.291 -0.569 -0.164 RESID 22 (F): -6.425 -0.566 ----- 0.869 0.284 -0.912 RESID 23 (A): -3.486 0.246 ----- -0.595 0.036 -0.772 RESID 24 (W): 4.319 -0.679 ----- 1.610 -0.216 0.475 RESID 25 (D): 4.769 0.856 ----- -0.812 2.084 0.782 RESID 26 (N): 1.697 0.392 ----- -0.070 1.107 0.375 RESID 27 (L): -4.909 0.537 ----- -1.458 3.260 -0.352 RESID 28 (T): -2.920 0.229 ----- -1.021 1.420 0.220 RESID 29 (S): -3.552 -0.175 ----- 0.948 0.134 -0.077 RESID 30 (S): -1.936 -0.238 ----- 1.407 0.672 0.164 RESID 31 (Q): 0.197 0.195 ----- -0.380 1.153 -0.169 RESID 32 (T): -1.733 -0.034 ----- 0.941 -0.504 0.054 RESID 33 (K): -0.964 0.138 ----- -0.948 -0.663 -0.053 RESID 34 (A): 3.223 -0.158 ----- -0.455 -0.456 0.074 RESID 35 (P): ----- -0.095 ----- 1.094 0.373 ----- RESID 36 (N): 0.013 0.244 ----- -0.166 0.919 0.657 RESID 37 (V): 1.511 -0.428 ----- 0.537 1.181 -0.141 RESID 38 (L): -1.602 -0.100 ----- -0.248 1.427 0.269 RESID 39 (K): -3.676 0.154 ----- -1.280 0.078 -1.142 RESID 40 (G): -0.328 ----- ----- -0.363 ----- 0.489 RESID 41 (N): -1.957 0.427 ----- 0.891 2.348 0.752 RESID 42 (K): 1.303 0.480 ----- 0.926 5.150 1.178 RESID 43 (L): -3.762 0.167 ----- -0.304 2.999 0.465 RESID 44 (Y): -2.437 0.522 ----- -0.275 2.379 0.028 RESID 45 (V): -6.421 0.514 ----- -1.596 1.732 0.378 RESID 46 (K): 0.909 0.661 ----- -0.007 2.577 -0.295 RESID 47 (A): 1.523 0.921 ----- -1.366 4.178 1.189 RESID 48 (R): -0.936 0.955 ----- -0.018 1.230 1.155 RESID 49 (F): 0.088 -0.208 ----- -0.568 0.738 1.556 RESID 50 (M): -5.146 0.189 ----- 0.381 1.491 0.477 RESID 51 (G): -1.619 ----- ----- 0.244 ----- -0.727 RESID 52 (Y): -8.441 -0.479 ----- 1.012 2.329 0.041 RESID 53 (T): -4.306 -0.065 ----- -1.778 -1.103 -0.673 RESID 54 (K): -0.251 -0.099 ----- -0.694 1.095 -0.095 RESID 55 (L): -1.260 0.069 ----- 2.681 5.144 0.070 RESID 56 (T): 4.266 0.303 ----- -0.570 -0.386 0.098 RESID 57 (V): 4.076 -0.303 ----- 0.689 -0.683 0.279 RESID 58 (I): 2.210 -0.332 ----- 0.767 0.989 -1.413 RESID 59 (T): 3.776 0.032 ----- -0.407 -0.333 -0.018 RESID 60 (G): 5.680 ----- ----- -0.694 ----- 1.397 RESID 61 (K): -1.525 -0.003 ----- -0.476 0.694 -0.110 RESID 62 (D): -0.025 -0.087 ----- -0.966 -0.723 0.171 RESID 63 (G): -2.488 ----- ----- 0.312 ----- 0.280 RESID 64 (K): 1.157 -0.209 ----- -0.066 -0.867 -1.148 RESID 65 (N): -2.771 -0.427 ----- -1.383 -1.246 0.491 RESID 66 (L): 1.404 0.279 ----- -2.055 2.070 0.322 RESID 67 (L): -2.551 0.010 ----- -0.919 0.695 -0.335 RESID 68 (Y): 1.078 0.038 ----- 0.051 0.061 -1.056 RESID 69 (N): -4.621 -0.010 ----- -2.065 -1.828 -0.473 RESID 70 (G): -2.077 ----- ----- 0.115 ----- -0.546 RESID 71 (T): -3.149 -0.254 ----- 1.857 -0.432 -0.287 RESID 72 (A): -8.088 0.710 ----- -2.691 4.299 -0.602 RESID 73 (K): -9.429 -0.249 ----- 0.088 0.046 0.306 RESID 74 (M): 2.480 0.015 ----- -2.137 -1.062 0.082 RESID 75 (F): 3.639 -0.044 ----- -0.949 1.292 -0.386 RESID 76 (K): 0.154 -0.198 ----- 1.444 1.088 -0.580 RESID 77 (S): -1.697 -0.163 ----- -0.574 -0.978 -0.194 RESID 78 (D): 2.959 0.295 ----- -0.252 -0.704 1.088 RESID 79 (A): 2.885 -1.113 ----- 2.184 -1.916 0.202 RESID 80 (I): 2.115 -0.500 ----- -0.099 -2.651 0.221 RESID 81 (L): 0.350 -0.510 ----- 0.705 -0.813 -0.030 RESID 82 (G): -0.514 ----- ----- -0.123 ----- 0.228 RESID 83 (Q): 1.773 -0.143 ----- 0.565 0.731 0.107 RESID 84 (N): -0.880 -0.455 ----- 0.749 -2.454 0.901 RESID 85 (K): -6.830 -0.369 ----- 0.789 -0.444 -0.103 RESID 86 (V): -3.572 -0.058 ----- 0.327 0.113 -0.505 RESID 87 (V): -2.574 -0.110 ----- 0.810 1.152 -0.120 RESID 88 (I): 0.852 0.171 ----- 0.016 1.256 0.964 RESID 89 (G): 2.014 ----- ----- 1.413 ----- 0.380 RESID 90 (W): -2.302 0.304 ----- 1.681 2.609 1.407 RESID 91 (D): 1.084 0.899 ----- 0.710 1.726 0.755 RESID 92 (K): -5.335 0.570 ----- 0.076 5.117 1.456 RESID 93 (Y): -5.254 0.269 ----- -1.441 -0.195 0.218 RESID 94 (F): -0.466 0.793 ----- -1.378 -0.690 0.992 RESID 95 (E): -1.072 -0.177 ----- -0.249 3.513 0.273 RESID 96 (I): 0.664 0.306 ----- -1.079 6.102 1.278 RESID 97 (P): ----- 0.102 ----- 0.547 -1.125 ----- RESID 98 (M): 8.613 -0.820 ----- 2.390 -0.463 0.115 RESID 99 (D): -6.796 -0.046 ----- 0.191 -0.476 0.175 RESID 100 (A): -2.857 -0.313 ----- 0.890 0.946 -0.596 RESID 101 (L): -2.386 0.013 ----- -0.135 0.730 -0.499 RESID 102 (Q): -0.799 -0.379 ----- 0.441 0.747 0.334 RESID 103 (D): -1.736 -0.390 ----- -0.522 -0.980 0.013 RESID 104 (N): -0.608 0.083 ----- -1.736 -2.438 -0.466 RESID 105 (S): 0.816 0.194 ----- 1.030 0.922 0.385 RESID 106 (I): -7.336 0.496 ----- -2.998 2.140 -0.087 RESID 107 (Q): -4.294 -0.680 ----- 0.592 0.737 -1.075 RESID 108 (I): 1.041 -0.299 ----- 0.373 -1.323 -0.494 RESID 109 (K): 3.685 0.102 ----- -1.141 0.063 -0.253 RESID 110 (A): -2.287 0.485 ----- 1.060 0.385 0.012 RESID 111 (L): 1.409 -0.067 ----- 1.222 2.936 0.787 RESID 112 (S): -3.182 0.195 ----- -2.854 -0.522 0.028 RESID 113 (S): -2.220 -0.260 ----- 0.778 0.124 0.283 RESID 114 (G): -7.215 ----- ----- 0.114 ----- -0.137 RESID 115 (T): -1.362 -0.368 ----- -1.566 -1.192 0.453 RESID 116 (T): -2.567 -0.292 ----- 0.370 0.564 -0.105 RESID 117 (F): -3.131 -0.038 ----- 0.651 0.347 -0.009 RESID 118 (V): -5.976 -0.127 ----- 0.358 1.110 0.049 RESID 119 (Y): -2.237 -0.017 ----- 0.599 0.592 -0.013 RESID 120 (S): -3.389 0.235 ----- 0.855 1.095 0.103 RESID 121 (Q): 2.064 0.269 ----- -0.137 -0.190 1.442 RESID 122 (K): 4.463 0.089 ----- -0.671 0.243 0.113 RESID 123 (I): -1.467 -0.108 ----- -1.637 -0.814 -0.078 RESID 124 (D): -2.226 0.137 ----- -1.926 0.805 0.258 RESID 125 (F): -4.627 0.097 ----- 0.016 0.997 -0.765 RESID 126 (E): 0.000 -0.051 ----- -0.465 -0.265 0.342 RESID 127 (R): -1.118 -0.180 ----- 2.396 4.274 -0.358 DATA CS_STAT_INFO N RMS: 3.465 ppm Count: 122 Average Difference: 0.940 +/- 3.349 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 116 Average Difference: -0.015 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 126 Average Difference: 0.024 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.816 ppm Count: 116 Average Difference: -0.667 +/- 1.696 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 122 Average Difference: -0.107 +/- 0.618 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 5.199 -0.974 RESID 2 (A): CA 53.090 53.090 51.941 1.149 RESID 2 (A): CB 19.515 19.515 21.416 -1.901 RESID 3 (E): N 118.137 118.137 120.419 -2.282 RESID 3 (E): HA 4.145 4.145 4.355 -0.210 RESID 3 (E): CA 56.998 56.998 56.489 0.509 RESID 3 (E): CB 30.255 30.255 30.182 0.073 RESID 3 (E): H 8.544 8.544 8.868 -0.324 RESID 4 (A): N 122.826 122.826 122.472 0.354 RESID 4 (A): HA 4.322 4.322 4.288 0.034 RESID 4 (A): CA 52.088 52.088 52.707 -0.619 RESID 4 (A): CB 19.640 19.640 18.041 1.599 RESID 4 (A): H 7.966 7.966 8.111 -0.145 RESID 5 (L): N 121.880 121.880 120.273 1.607 RESID 5 (L): HA 4.640 4.640 4.366 0.274 RESID 5 (L): CA 53.103 53.103 53.405 -0.302 RESID 5 (L): CB 42.954 42.954 42.034 0.920 RESID 5 (L): H 7.974 7.974 8.157 -0.183 RESID 6 (P): HA 4.260 4.260 4.760 -0.500 RESID 6 (P): CA 63.103 63.103 61.746 1.357 RESID 6 (P): CB 32.731 32.731 32.457 0.274 RESID 7 (L): N 119.980 119.980 123.182 -3.202 RESID 7 (L): HA 4.277 4.277 4.150 0.127 RESID 7 (L): CA 56.196 56.196 55.366 0.830 RESID 7 (L): CB 44.044 44.044 40.923 3.121 RESID 7 (L): H 7.929 7.929 8.102 -0.173 RESID 8 (Y): N 119.529 119.529 124.092 -4.563 RESID 8 (Y): HA 4.970 4.970 4.549 0.421 RESID 8 (Y): CA 55.908 55.908 57.742 -1.834 RESID 8 (Y): CB 39.005 39.005 38.809 0.196 RESID 8 (Y): H 8.357 8.357 7.879 0.478 RESID 9 (Y): N 122.356 122.356 120.304 2.052 RESID 9 (Y): HA 4.432 4.432 4.712 -0.280 RESID 9 (Y): CA 58.389 58.389 57.782 0.607 RESID 9 (Y): CB 42.339 42.339 42.313 0.026 RESID 9 (Y): H 7.075 7.075 7.553 -0.478 RESID 10 (L): N 128.807 128.807 129.329 -0.522 RESID 10 (L): HA 4.961 4.961 4.870 0.091 RESID 10 (L): CA 54.047 54.047 53.472 0.575 RESID 10 (L): CB 45.521 45.521 43.546 1.975 RESID 10 (L): H 7.798 7.798 8.216 -0.418 RESID 11 (Q): N 121.025 121.025 123.492 -2.467 RESID 11 (Q): HA 4.416 4.416 4.522 -0.106 RESID 11 (Q): CA 54.289 54.289 53.846 0.443 RESID 11 (Q): CB 34.098 34.098 32.991 1.107 RESID 11 (Q): H 8.008 8.008 7.958 0.050 RESID 12 (I): N 125.160 125.160 122.052 3.108 RESID 12 (I): HA 4.249 4.249 3.883 0.366 RESID 12 (I): CA 63.553 63.553 61.938 1.615 RESID 12 (I): CB 38.447 38.447 37.466 0.981 RESID 12 (I): H 9.732 9.732 8.744 0.988 RESID 13 (T): N 117.703 117.703 108.846 8.857 RESID 13 (T): HA 4.701 4.701 3.929 0.772 RESID 13 (T): CA 61.698 61.698 64.805 -3.107 RESID 13 (T): CB 69.497 69.497 67.754 1.743 RESID 13 (T): H 9.296 9.296 8.387 0.909 RESID 14 (G): N 110.292 110.292 108.807 1.485 RESID 14 (G): CA 46.544 46.544 45.012 1.532 RESID 14 (G): H 7.996 7.996 8.182 -0.186 RESID 15 (I): N 120.779 120.779 119.920 0.859 RESID 15 (I): HA 5.676 5.676 5.447 0.229 RESID 15 (I): CA 60.444 60.444 59.827 0.617 RESID 15 (I): CB 44.301 44.301 42.185 2.116 RESID 15 (I): H 9.027 9.027 8.581 0.446 RESID 16 (T): N 117.111 117.111 118.592 -1.481 RESID 16 (T): HA 4.127 4.127 4.475 -0.348 RESID 16 (T): CA 60.966 60.966 60.644 0.322 RESID 16 (T): CB 67.596 67.596 70.235 -2.639 RESID 16 (T): H 8.638 8.638 8.961 -0.323 RESID 17 (S): N 111.373 111.373 114.165 -2.792 RESID 17 (S): HA 5.502 5.502 4.428 1.075 RESID 17 (S): CA 57.321 57.321 57.174 0.147 RESID 17 (S): CB 66.997 66.997 66.466 0.531 RESID 17 (S): H 8.606 8.606 8.031 0.575 RESID 18 (D): N 119.183 119.183 122.187 -3.004 RESID 18 (D): HA 3.403 3.403 4.320 -0.917 RESID 18 (D): CA 56.382 56.382 56.297 0.085 RESID 18 (D): CB 39.421 39.421 41.066 -1.645 RESID 18 (D): H 9.272 9.272 8.298 0.974 RESID 19 (G): N 108.000 108.000 105.481 2.519 RESID 19 (G): CA 46.455 46.455 44.849 1.606 RESID 19 (G): H 7.880 7.880 7.750 0.130 RESID 20 (N): N 120.069 120.069 118.824 1.245 RESID 20 (N): HA 4.619 4.619 4.814 -0.195 RESID 20 (N): CA 52.236 52.236 52.875 -0.639 RESID 20 (N): CB 36.085 36.085 40.575 -4.490 RESID 20 (N): H 6.957 6.957 7.779 -0.822 RESID 21 (D): N 117.270 117.270 120.270 -3.000 RESID 21 (D): HA 4.108 4.108 4.477 -0.369 RESID 21 (D): CA 55.822 55.822 55.767 0.055 RESID 21 (D): CB 39.251 39.251 39.589 -0.338 RESID 21 (D): H 7.859 7.859 7.983 -0.124 RESID 22 (F): N 105.457 105.457 112.344 -6.887 RESID 22 (F): HA 3.230 3.230 3.744 -0.514 RESID 22 (F): CA 59.664 59.664 58.935 0.729 RESID 22 (F): CB 36.228 36.228 36.059 0.169 RESID 22 (F): H 6.915 6.915 7.738 -0.823 RESID 23 (A): N 118.515 118.515 122.242 -3.727 RESID 23 (A): HA 4.434 4.434 4.212 0.222 RESID 23 (A): CA 51.650 51.650 51.848 -0.198 RESID 23 (A): CB 17.963 17.963 17.678 0.285 RESID 23 (A): H 6.692 6.692 7.724 -1.032 RESID 24 (W): N 129.573 129.573 123.564 6.009 RESID 24 (W): HA 3.946 3.946 4.582 -0.636 RESID 24 (W): CA 59.969 59.969 58.393 1.576 RESID 24 (W): CB 29.788 29.788 29.994 -0.206 RESID 24 (W): H 8.660 8.660 7.880 0.780 RESID 25 (D): N 122.318 122.318 118.242 4.076 RESID 25 (D): HA 5.139 5.139 4.220 0.919 RESID 25 (D): CA 54.279 54.279 55.352 -1.073 RESID 25 (D): CB 42.699 42.699 40.666 2.033 RESID 25 (D): H 9.024 9.024 8.386 0.638 RESID 26 (N): N 121.192 121.192 119.321 1.871 RESID 26 (N): HA 5.113 5.113 4.839 0.274 RESID 26 (N): CA 53.635 53.635 54.000 -0.365 RESID 26 (N): CB 39.832 39.832 38.770 1.062 RESID 26 (N): H 8.724 8.724 8.512 0.212 RESID 27 (L): N 120.887 120.887 127.473 -6.586 RESID 27 (L): HA 4.965 4.965 4.406 0.559 RESID 27 (L): CA 53.516 53.516 54.897 -1.381 RESID 27 (L): CB 45.143 45.143 41.738 3.405 RESID 27 (L): H 7.717 7.717 8.091 -0.374 RESID 28 (T): N 111.864 111.864 117.666 -5.802 RESID 28 (T): HA 4.645 4.645 4.283 0.362 RESID 28 (T): CA 60.667 60.667 62.215 -1.548 RESID 28 (T): CB 71.081 71.081 69.383 1.698 RESID 28 (T): H 8.503 8.503 8.323 0.180 RESID 29 (S): N 114.057 114.057 117.436 -3.379 RESID 29 (S): HA 4.145 4.145 4.361 -0.216 RESID 29 (S): CA 61.268 61.268 60.203 1.065 RESID 29 (S): CB 63.402 63.402 63.333 0.069 RESID 29 (S): H 8.632 8.632 8.729 -0.097 RESID 30 (S): N 111.758 111.758 113.519 -1.761 RESID 30 (S): HA 4.438 4.438 4.844 -0.406 RESID 30 (S): CA 58.571 58.571 57.556 1.015 RESID 30 (S): CB 63.762 63.762 63.944 -0.182 RESID 30 (S): H 7.840 7.840 7.868 -0.028 RESID 31 (Q): N 121.686 121.686 123.121 -1.435 RESID 31 (Q): HA 4.330 4.330 4.108 0.222 RESID 31 (Q): CA 57.007 57.007 57.660 -0.653 RESID 31 (Q): CB 30.579 30.579 29.306 1.273 RESID 31 (Q): H 7.385 7.385 7.575 -0.190 RESID 32 (T): N 110.118 110.118 111.180 -1.062 RESID 32 (T): HA 4.594 4.594 4.709 -0.115 RESID 32 (T): CA 61.696 61.696 60.735 0.961 RESID 32 (T): CB 69.776 69.776 70.497 -0.721 RESID 32 (T): H 8.275 8.275 8.300 -0.025 RESID 33 (K): N 120.068 120.068 120.947 -0.879 RESID 33 (K): HA 5.196 5.196 4.669 0.527 RESID 33 (K): CA 54.138 54.138 55.193 -1.055 RESID 33 (K): CB 35.450 35.450 35.938 -0.488 RESID 33 (K): H 7.418 7.418 7.378 0.040 RESID 34 (A): N 128.412 128.412 125.939 2.473 RESID 34 (A): HA 4.242 4.242 4.466 -0.224 RESID 34 (A): CA 50.728 50.728 51.012 -0.284 RESID 34 (A): CB 17.487 17.487 18.123 -0.636 RESID 34 (A): H 8.652 8.652 8.713 -0.061 RESID 35 (P): HA 4.249 4.249 4.328 -0.079 RESID 35 (P): CA 64.902 64.902 64.463 0.439 RESID 35 (P): CB 32.737 32.737 32.461 0.276 RESID 36 (N): N 114.604 114.604 113.698 0.906 RESID 36 (N): HA 5.118 5.118 4.861 0.257 RESID 36 (N): CA 51.766 51.766 52.394 -0.628 RESID 36 (N): CB 42.006 42.006 41.047 0.959 RESID 36 (N): H 8.461 8.461 7.923 0.538 RESID 37 (V): N 122.749 122.749 121.307 1.442 RESID 37 (V): HA 3.640 3.640 4.106 -0.466 RESID 37 (V): CA 63.885 63.885 61.986 1.899 RESID 37 (V): CB 32.377 32.377 32.047 0.330 RESID 37 (V): H 8.401 8.401 8.433 -0.032 RESID 38 (L): N 127.355 127.355 131.624 -4.269 RESID 38 (L): HA 4.332 4.332 4.040 0.292 RESID 38 (L): CA 54.051 54.051 55.184 -1.133 RESID 38 (L): CB 41.542 41.542 40.117 1.425 RESID 38 (L): H 8.614 8.614 8.364 0.250 RESID 39 (K): N 121.057 121.057 123.406 -2.349 RESID 39 (K): HA 4.398 4.398 4.223 0.175 RESID 39 (K): CA 56.150 56.150 57.023 -0.873 RESID 39 (K): CB 33.264 33.264 33.366 -0.102 RESID 39 (K): H 7.744 7.744 7.653 0.091 RESID 40 (G): N 108.549 108.549 109.233 -0.684 RESID 40 (G): CA 44.866 44.866 45.056 -0.189 RESID 40 (G): H 9.081 9.081 8.271 0.810 RESID 41 (N): N 116.858 116.858 117.754 -0.896 RESID 41 (N): HA 5.045 5.045 4.739 0.306 RESID 41 (N): CA 54.501 54.501 53.102 1.399 RESID 41 (N): CB 42.406 42.406 40.307 2.099 RESID 41 (N): H 9.194 9.194 8.599 0.595 RESID 42 (K): N 122.525 122.525 119.685 2.840 RESID 42 (K): HA 4.536 4.536 4.149 0.387 RESID 42 (K): CA 56.312 56.312 56.168 0.144 RESID 42 (K): CB 36.099 36.099 33.058 3.041 RESID 42 (K): H 9.008 9.008 7.480 1.528 RESID 43 (L): N 123.591 123.591 122.824 0.767 RESID 43 (L): HA 4.286 4.286 4.579 -0.293 RESID 43 (L): CA 53.263 53.263 53.324 -0.061 RESID 43 (L): CB 45.258 45.258 44.266 0.992 RESID 43 (L): H 8.646 8.646 8.252 0.394 RESID 44 (Y): N 122.012 122.012 125.457 -3.445 RESID 44 (Y): HA 5.817 5.817 5.446 0.371 RESID 44 (Y): CA 56.192 56.192 55.891 0.302 RESID 44 (Y): CB 41.330 41.330 39.931 1.399 RESID 44 (Y): H 8.332 8.332 9.071 -0.739 RESID 45 (V): N 115.435 115.435 121.501 -6.066 RESID 45 (V): HA 5.229 5.229 4.815 0.414 RESID 45 (V): CA 59.920 59.920 61.222 -1.302 RESID 45 (V): CB 37.170 37.170 36.092 1.078 RESID 45 (V): H 8.929 8.929 8.759 0.170 RESID 46 (K): N 125.844 125.844 124.506 1.338 RESID 46 (K): HA 4.860 4.860 4.468 0.392 RESID 46 (K): CA 54.298 54.298 54.718 -0.419 RESID 46 (K): CB 35.443 35.443 33.165 2.278 RESID 46 (K): H 8.572 8.572 8.706 -0.134 RESID 47 (A): N 126.925 126.925 127.086 -0.161 RESID 47 (A): HA 5.251 5.251 4.641 0.610 RESID 47 (A): CA 50.712 50.712 51.779 -1.067 RESID 47 (A): CB 23.887 23.887 20.012 3.876 RESID 47 (A): H 9.421 9.421 8.748 0.673 RESID 48 (R): N 122.897 122.897 124.572 -1.675 RESID 48 (R): HA 5.347 5.347 4.232 1.115 RESID 48 (R): CA 55.495 55.495 55.612 -0.117 RESID 48 (R): CB 32.687 32.687 30.610 2.077 RESID 48 (R): H 8.971 8.971 8.532 0.439 RESID 49 (F): N 125.947 125.947 127.796 -1.849 RESID 49 (F): HA 5.036 5.036 5.207 -0.171 RESID 49 (F): CA 55.820 55.820 56.335 -0.515 RESID 49 (F): CB 41.379 41.379 39.829 1.550 RESID 49 (F): H 9.532 9.532 8.219 1.313 RESID 50 (M): N 117.441 117.441 123.437 -5.996 RESID 50 (M): HA 5.043 5.043 4.667 0.376 RESID 50 (M): CA 54.494 54.494 54.077 0.417 RESID 50 (M): CB 33.356 33.356 31.235 2.121 RESID 50 (M): H 8.463 8.463 8.499 -0.036 RESID 51 (G): N 110.428 110.428 111.879 -1.451 RESID 51 (G): CA 44.748 44.748 44.298 0.450 RESID 51 (G): H 7.771 7.771 8.125 -0.354 RESID 52 (Y): N 115.879 115.879 120.324 -4.445 RESID 52 (Y): HA 4.635 4.635 4.635 -0.000 RESID 52 (Y): CA 58.678 58.678 60.854 -2.176 RESID 52 (Y): CB 41.034 41.034 39.005 2.029 RESID 52 (Y): H 8.714 8.714 8.595 0.119 RESID 53 (T): N 117.451 117.451 118.293 -0.842 RESID 53 (T): HA 4.701 4.701 4.640 0.061 RESID 53 (T): CA 59.819 59.819 60.505 -0.687 RESID 53 (T): CB 70.062 70.062 70.233 -0.171 RESID 53 (T): H 7.561 7.561 8.399 -0.838 RESID 54 (K): N 124.003 124.003 126.085 -2.082 RESID 54 (K): HA 4.343 4.343 4.480 -0.137 RESID 54 (K): CA 55.678 55.678 55.818 -0.140 RESID 54 (K): CB 34.155 34.155 32.016 2.139 RESID 54 (K): H 8.531 8.531 8.788 -0.257 RESID 55 (L): N 121.974 121.974 120.914 1.060 RESID 55 (L): HA 4.519 4.519 4.641 -0.122 RESID 55 (L): CA 56.703 56.703 54.263 2.440 RESID 55 (L): CB 45.182 45.182 42.163 3.019 RESID 55 (L): H 8.099 8.099 7.974 0.125 RESID 56 (T): N 122.441 122.441 115.182 7.259 RESID 56 (T): HA 4.658 4.658 4.467 0.191 RESID 56 (T): CA 62.633 62.633 63.015 -0.382 RESID 56 (T): CB 69.256 69.256 69.431 -0.175 RESID 56 (T): H 7.980 7.980 7.775 0.205 RESID 57 (V): N 125.097 125.097 122.719 2.378 RESID 57 (V): HA 4.137 4.137 4.421 -0.284 RESID 57 (V): CA 61.399 61.399 60.460 0.939 RESID 57 (V): CB 35.290 35.290 36.038 -0.748 RESID 57 (V): H 9.314 9.314 8.546 0.768 RESID 58 (I): N 123.690 123.690 122.958 0.732 RESID 58 (I): HA 4.146 4.146 4.569 -0.423 RESID 58 (I): CA 61.340 61.340 59.994 1.346 RESID 58 (I): CB 41.556 41.556 39.930 1.626 RESID 58 (I): H 7.076 7.076 8.377 -1.301 RESID 59 (T): N 124.920 124.920 121.383 3.537 RESID 59 (T): HA 4.302 4.302 4.072 0.230 RESID 59 (T): CA 64.250 64.250 65.796 -1.546 RESID 59 (T): CB 69.107 69.107 68.892 0.215 RESID 59 (T): H 8.981 8.981 8.653 0.328 RESID 60 (G): N 113.283 113.283 107.105 6.178 RESID 60 (G): CA 44.153 44.153 44.910 -0.757 RESID 60 (G): H 8.952 8.952 7.748 1.204 RESID 61 (K): N 119.343 119.343 120.410 -1.067 RESID 61 (K): HA 3.902 3.902 4.023 -0.121 RESID 61 (K): CA 58.796 58.796 58.743 0.053 RESID 61 (K): CB 33.104 33.104 32.295 0.809 RESID 61 (K): H 8.221 8.221 8.470 -0.249 RESID 62 (D): N 116.584 116.584 118.954 -2.370 RESID 62 (D): HA 4.346 4.346 4.504 -0.158 RESID 62 (D): CA 55.107 55.107 54.378 0.729 RESID 62 (D): CB 40.311 40.311 40.834 -0.523 RESID 62 (D): H 8.664 8.664 7.997 0.667 RESID 63 (G): N 104.314 104.314 108.045 -3.731 RESID 63 (G): CA 46.108 46.108 45.847 0.261 RESID 63 (G): H 8.081 8.081 8.020 0.061 RESID 64 (K): N 118.980 118.980 118.430 0.550 RESID 64 (K): HA 4.132 4.132 4.492 -0.360 RESID 64 (K): CA 56.052 56.052 54.746 1.306 RESID 64 (K): CB 33.457 33.457 32.778 0.679 RESID 64 (K): H 7.218 7.218 7.664 -0.446 RESID 65 (N): N 116.561 116.561 118.549 -1.988 RESID 65 (N): HA 4.775 4.775 4.704 0.071 RESID 65 (N): CA 51.997 51.997 53.612 -1.615 RESID 65 (N): CB 37.931 37.931 38.700 -0.769 RESID 65 (N): H 8.599 8.599 8.017 0.582 RESID 66 (L): N 125.667 125.667 123.584 2.083 RESID 66 (L): HA 4.282 4.282 3.969 0.313 RESID 66 (L): CA 56.524 56.524 58.147 -1.623 RESID 66 (L): CB 44.040 44.040 41.666 2.374 RESID 66 (L): H 9.476 9.476 9.067 0.409 RESID 67 (L): N 113.902 113.902 117.786 -3.884 RESID 67 (L): HA 4.409 4.409 4.443 -0.034 RESID 67 (L): CA 56.196 56.196 57.420 -1.224 RESID 67 (L): CB 42.199 42.199 41.665 0.534 RESID 67 (L): H 7.632 7.632 7.902 -0.270 RESID 68 (Y): N 118.205 118.205 118.272 -0.067 RESID 68 (Y): HA 4.439 4.439 4.272 0.167 RESID 68 (Y): CA 59.687 59.687 60.081 -0.394 RESID 68 (Y): CB 39.234 39.234 38.387 0.847 RESID 68 (Y): H 7.273 7.273 8.069 -0.796 RESID 69 (N): N 112.856 112.856 116.908 -4.052 RESID 69 (N): HA 4.672 4.672 4.535 0.137 RESID 69 (N): CA 52.161 52.161 54.483 -2.322 RESID 69 (N): CB 38.723 38.723 40.212 -1.489 RESID 69 (N): H 7.522 7.522 7.940 -0.418 RESID 70 (G): N 104.336 104.336 104.784 -0.448 RESID 70 (G): CA 46.230 46.230 44.974 1.256 RESID 70 (G): H 7.333 7.333 8.459 -1.126 RESID 71 (T): N 115.586 115.586 115.637 -0.051 RESID 71 (T): HA 3.955 3.955 4.061 -0.106 RESID 71 (T): CA 66.395 66.395 64.051 2.344 RESID 71 (T): CB 68.565 68.565 69.215 -0.650 RESID 71 (T): H 7.985 7.985 7.931 0.054 RESID 72 (A): N 117.985 117.985 124.295 -6.310 RESID 72 (A): HA 5.192 5.192 4.791 0.401 RESID 72 (A): CA 49.762 49.762 51.808 -2.046 RESID 72 (A): CB 23.334 23.334 20.325 3.009 RESID 72 (A): H 7.621 7.621 7.573 0.048 RESID 73 (K): N 115.606 115.606 122.226 -6.620 RESID 73 (K): HA 4.664 4.664 4.739 -0.075 RESID 73 (K): CA 55.293 55.293 55.627 -0.334 RESID 73 (K): CB 36.902 36.902 36.580 0.322 RESID 73 (K): H 8.527 8.527 8.540 -0.013 RESID 74 (M): N 125.163 125.163 126.752 -1.589 RESID 74 (M): HA 4.803 4.803 4.430 0.373 RESID 74 (M): CA 55.137 55.137 55.648 -0.511 RESID 74 (M): CB 32.012 32.012 31.852 0.160 RESID 74 (M): H 8.980 8.980 8.848 0.132 RESID 75 (F): N 120.436 120.436 124.129 -3.693 RESID 75 (F): HA 4.858 4.858 4.896 -0.038 RESID 75 (F): CA 56.473 56.473 56.385 0.088 RESID 75 (F): CB 41.018 41.018 40.170 0.848 RESID 75 (F): H 8.042 8.042 8.675 -0.633 RESID 76 (K): N 121.509 121.509 121.338 0.171 RESID 76 (K): HA 4.217 4.217 4.354 -0.137 RESID 76 (K): CA 56.856 56.856 55.769 1.087 RESID 76 (K): CB 35.568 35.568 34.364 1.204 RESID 76 (K): H 6.939 6.939 7.528 -0.589 RESID 77 (S): N 116.975 116.975 119.576 -2.601 RESID 77 (S): HA 5.264 5.264 4.788 0.476 RESID 77 (S): CA 56.777 56.777 57.664 -0.887 RESID 77 (S): CB 65.133 65.133 65.005 0.128 RESID 77 (S): H 8.213 8.213 8.189 0.024 RESID 78 (D): N 124.581 124.581 123.391 1.190 RESID 78 (D): HA 5.153 5.153 4.870 0.283 RESID 78 (D): CA 53.149 53.149 52.912 0.237 RESID 78 (D): CB 44.246 44.246 43.980 0.266 RESID 78 (D): H 9.438 9.438 8.542 0.896 RESID 79 (A): N 125.561 125.561 123.094 2.467 RESID 79 (A): HA 3.756 3.756 4.480 -0.724 RESID 79 (A): CA 52.943 52.943 51.836 1.107 RESID 79 (A): CB 19.678 19.678 20.256 -0.578 RESID 79 (A): H 8.612 8.612 8.438 0.174 RESID 80 (I): N 122.366 122.366 122.087 0.279 RESID 80 (I): HA 3.892 3.892 4.303 -0.411 RESID 80 (I): CA 60.473 60.473 60.136 0.337 RESID 80 (I): CB 38.791 38.791 38.063 0.728 RESID 80 (I): H 8.170 8.170 8.074 0.096 RESID 81 (L): N 125.532 125.532 126.589 -1.057 RESID 81 (L): HA 4.740 4.740 4.543 0.197 RESID 81 (L): CA 53.904 53.904 54.659 -0.755 RESID 81 (L): CB 43.881 43.881 42.014 1.867 RESID 81 (L): H 8.322 8.322 8.491 -0.169 RESID 82 (G): N 108.372 108.372 111.440 -3.068 RESID 82 (G): CA 43.830 43.830 45.263 -1.433 RESID 82 (G): H 8.841 8.841 8.467 0.374 RESID 83 (Q): N 120.869 120.869 117.478 3.391 RESID 83 (Q): HA 4.010 4.010 4.418 -0.408 RESID 83 (Q): CA 57.694 57.694 56.370 1.324 RESID 83 (Q): CB 28.845 28.845 28.718 0.127 RESID 83 (Q): H 8.607 8.607 8.205 0.402 RESID 84 (N): N 115.867 115.867 119.001 -3.134 RESID 84 (N): HA 4.389 4.389 4.826 -0.437 RESID 84 (N): CA 54.010 54.010 53.223 0.787 RESID 84 (N): CB 37.554 37.554 38.697 -1.143 RESID 84 (N): H 8.693 8.693 7.902 0.791 RESID 85 (K): N 108.635 108.635 116.161 -7.526 RESID 85 (K): HA 3.503 3.503 3.899 -0.396 RESID 85 (K): CA 58.260 58.260 57.146 1.114 RESID 85 (K): CB 29.406 29.406 31.538 -2.132 RESID 85 (K): H 8.056 8.056 8.317 -0.261 RESID 86 (V): N 116.401 116.401 118.954 -2.553 RESID 86 (V): HA 3.961 3.961 3.867 0.094 RESID 86 (V): CA 61.851 61.851 62.522 -0.671 RESID 86 (V): CB 33.329 33.329 31.759 1.570 RESID 86 (V): H 6.867 6.867 7.491 -0.624 RESID 87 (V): N 125.522 125.522 128.926 -3.404 RESID 87 (V): HA 3.881 3.881 3.925 -0.044 RESID 87 (V): CA 64.044 64.044 62.658 1.386 RESID 87 (V): CB 31.751 31.751 29.375 2.376 RESID 87 (V): H 8.340 8.340 8.518 -0.178 RESID 88 (I): N 120.175 120.175 117.590 2.585 RESID 88 (I): HA 4.417 4.417 4.024 0.393 RESID 88 (I): CA 61.068 61.068 61.999 -0.931 RESID 88 (I): CB 39.827 39.827 38.339 1.488 RESID 88 (I): H 8.441 8.441 7.756 0.685 RESID 89 (G): N 108.028 108.028 105.308 2.720 RESID 89 (G): CA 46.084 46.084 45.009 1.075 RESID 89 (G): H 7.237 7.237 7.009 0.228 RESID 90 (W): N 115.373 115.373 118.040 -2.667 RESID 90 (W): HA 5.214 5.214 5.309 -0.095 RESID 90 (W): CA 57.922 57.922 56.156 1.766 RESID 90 (W): CB 35.848 35.848 33.090 2.758 RESID 90 (W): H 9.234 9.234 8.005 1.229 RESID 91 (D): N 121.465 121.465 124.499 -3.034 RESID 91 (D): HA 5.721 5.721 4.754 0.967 RESID 91 (D): CA 54.299 54.299 52.624 1.675 RESID 91 (D): CB 42.900 42.900 39.547 3.353 RESID 91 (D): H 9.127 9.127 8.407 0.720 RESID 92 (K): N 120.982 120.982 121.686 -0.704 RESID 92 (K): HA 4.849 4.849 4.018 0.831 RESID 92 (K): CA 55.367 55.367 56.739 -1.373 RESID 92 (K): CB 37.035 37.035 31.704 5.330 RESID 92 (K): H 9.374 9.374 7.729 1.645 RESID 93 (Y): N 118.204 118.204 123.461 -5.257 RESID 93 (Y): HA 5.279 5.279 5.380 -0.101 RESID 93 (Y): CA 55.940 55.940 57.293 -1.353 RESID 93 (Y): CB 39.898 39.898 39.656 0.242 RESID 93 (Y): H 7.840 7.840 7.764 0.076 RESID 94 (F): N 117.039 117.039 119.347 -2.308 RESID 94 (F): HA 5.810 5.810 5.495 0.315 RESID 94 (F): CA 56.340 56.340 56.959 -0.619 RESID 94 (F): CB 43.479 43.479 44.627 -1.147 RESID 94 (F): H 9.448 9.448 8.565 0.883 RESID 95 (E): N 122.322 122.322 123.564 -1.242 RESID 95 (E): HA 4.855 4.855 5.295 -0.440 RESID 95 (E): CA 54.866 54.866 54.958 -0.092 RESID 95 (E): CB 33.890 33.890 30.828 3.062 RESID 95 (E): H 9.395 9.395 8.981 0.414 RESID 96 (I): N 124.779 124.779 126.238 -1.459 RESID 96 (I): HA 4.629 4.629 4.362 0.267 RESID 96 (I): CA 58.571 58.571 58.803 -0.232 RESID 96 (I): CB 44.206 44.206 37.814 6.392 RESID 96 (I): H 9.298 9.298 8.542 0.756 RESID 97 (P): HA 4.554 4.554 4.310 0.244 RESID 97 (P): CA 63.286 63.286 63.121 0.165 RESID 97 (P): CB 31.647 31.647 32.432 -0.785 RESID 98 (M): N 124.284 124.284 118.499 5.785 RESID 98 (M): HA 3.785 3.785 4.318 -0.533 RESID 98 (M): CA 60.531 60.531 59.547 0.984 RESID 98 (M): CB 33.260 33.260 32.792 0.468 RESID 98 (M): H 8.441 8.441 8.050 0.391 RESID 99 (D): N 113.716 113.716 119.543 -5.827 RESID 99 (D): HA 4.476 4.476 4.439 0.037 RESID 99 (D): CA 55.636 55.636 55.755 -0.119 RESID 99 (D): CB 40.444 40.444 40.448 -0.004 RESID 99 (D): H 8.722 8.722 8.577 0.145 RESID 100 (A): N 117.791 117.791 120.283 -2.492 RESID 100 (A): HA 4.403 4.403 4.633 -0.230 RESID 100 (A): CA 52.322 52.322 51.354 0.968 RESID 100 (A): CB 20.921 20.921 19.541 1.380 RESID 100 (A): H 7.428 7.428 7.989 -0.561 RESID 101 (L): N 117.260 117.260 120.048 -2.788 RESID 101 (L): HA 4.441 4.441 4.186 0.255 RESID 101 (L): CA 54.372 54.372 55.288 -0.916 RESID 101 (L): CB 43.464 43.464 42.441 1.023 RESID 101 (L): H 7.063 7.063 7.931 -0.868 RESID 102 (Q): N 118.762 118.762 120.495 -1.733 RESID 102 (Q): HA 3.831 3.831 4.151 -0.320 RESID 102 (Q): CA 58.069 58.069 57.839 0.230 RESID 102 (Q): CB 30.266 30.266 29.312 0.954 RESID 102 (Q): H 9.006 9.006 8.802 0.204 RESID 103 (D): N 115.635 115.635 117.173 -1.538 RESID 103 (D): HA 4.389 4.389 4.765 -0.376 RESID 103 (D): CA 52.518 52.518 53.391 -0.873 RESID 103 (D): CB 41.524 41.524 42.505 -0.981 RESID 103 (D): H 7.915 7.915 7.976 -0.061 RESID 104 (N): N 116.584 116.584 117.919 -1.335 RESID 104 (N): HA 4.268 4.268 4.214 0.054 RESID 104 (N): CA 51.699 51.699 53.882 -2.183 RESID 104 (N): CB 35.783 35.783 37.909 -2.126 RESID 104 (N): H 7.930 7.930 8.476 -0.546 RESID 105 (S): N 113.212 113.212 111.310 1.902 RESID 105 (S): HA 5.201 5.201 4.967 0.234 RESID 105 (S): CA 57.800 57.800 56.872 0.928 RESID 105 (S): CB 66.764 66.764 66.743 0.021 RESID 105 (S): H 7.787 7.787 7.048 0.739 RESID 106 (I): N 116.188 116.188 120.374 -4.186 RESID 106 (I): HA 4.929 4.929 4.639 0.290 RESID 106 (I): CA 57.011 57.011 59.102 -2.091 RESID 106 (I): CB 42.277 42.277 41.696 0.581 RESID 106 (I): H 8.896 8.896 8.665 0.231 RESID 107 (Q): N 122.090 122.090 125.207 -3.117 RESID 107 (Q): HA 4.264 4.264 4.840 -0.576 RESID 107 (Q): CA 55.521 55.521 54.635 0.886 RESID 107 (Q): CB 33.421 33.421 33.166 0.255 RESID 107 (Q): H 7.300 7.300 8.361 -1.061 RESID 108 (I): N 125.164 125.164 121.510 3.654 RESID 108 (I): HA 4.322 4.322 4.644 -0.322 RESID 108 (I): CA 60.122 60.122 59.924 0.198 RESID 108 (I): CB 41.073 41.073 42.569 -1.496 RESID 108 (I): H 8.609 8.609 8.542 0.067 RESID 109 (K): N 122.025 122.025 121.467 0.558 RESID 109 (K): HA 5.194 5.194 5.144 0.050 RESID 109 (K): CA 54.037 54.037 54.444 -0.407 RESID 109 (K): CB 36.354 36.354 36.596 -0.242 RESID 109 (K): H 8.217 8.217 8.242 -0.025 RESID 110 (A): N 120.594 120.594 122.543 -1.949 RESID 110 (A): HA 5.240 5.240 4.972 0.268 RESID 110 (A): CA 51.612 51.612 50.022 1.590 RESID 110 (A): CB 23.576 23.576 23.041 0.535 RESID 110 (A): H 8.799 8.799 8.777 0.022 RESID 111 (L): N 121.646 121.646 120.585 1.061 RESID 111 (L): HA 3.512 3.512 3.692 -0.180 RESID 111 (L): CA 55.346 55.346 54.511 0.835 RESID 111 (L): CB 45.286 45.286 42.881 2.405 RESID 111 (L): H 8.338 8.338 7.431 0.907 RESID 112 (S): N 120.259 120.259 122.162 -1.903 RESID 112 (S): HA 4.696 4.696 4.424 0.272 RESID 112 (S): CA 57.812 57.812 60.559 -2.747 RESID 112 (S): CB 63.515 63.515 63.698 -0.183 RESID 112 (S): H 8.781 8.781 8.805 -0.024 RESID 113 (S): N 111.196 111.196 111.665 -0.469 RESID 113 (S): HA 4.376 4.376 4.665 -0.289 RESID 113 (S): CA 57.787 57.787 57.881 -0.094 RESID 113 (S): CB 64.507 64.507 64.754 -0.247 RESID 113 (S): H 7.714 7.714 7.566 0.148 RESID 114 (G): N 109.379 109.379 114.811 -5.432 RESID 114 (G): CA 47.633 47.633 47.416 0.217 RESID 114 (G): H 8.604 8.604 8.745 -0.141 RESID 115 (T): N 114.961 114.961 115.968 -1.007 RESID 115 (T): HA 4.197 4.197 4.528 -0.331 RESID 115 (T): CA 60.982 60.982 62.269 -1.287 RESID 115 (T): CB 69.092 69.092 69.845 -0.753 RESID 115 (T): H 8.563 8.563 8.220 0.343 RESID 116 (T): N 118.347 118.347 120.037 -1.690 RESID 116 (T): HA 4.291 4.291 4.307 -0.016 RESID 116 (T): CA 63.325 63.325 63.751 -0.426 RESID 116 (T): CB 70.133 70.133 69.086 1.047 RESID 116 (T): H 8.165 8.165 7.921 0.244 RESID 117 (F): N 124.654 124.654 126.980 -2.326 RESID 117 (F): HA 4.750 4.750 4.811 -0.061 RESID 117 (F): CA 57.862 57.862 57.367 0.495 RESID 117 (F): CB 41.858 41.858 42.619 -0.761 RESID 117 (F): H 8.743 8.743 8.318 0.425 RESID 118 (V): N 120.346 120.346 124.026 -3.680 RESID 118 (V): HA 4.172 4.172 4.510 -0.338 RESID 118 (V): CA 61.661 61.661 60.938 0.723 RESID 118 (V): CB 33.699 33.699 34.700 -1.000 RESID 118 (V): H 8.982 8.982 8.982 0.000 RESID 119 (Y): N 122.700 122.700 125.150 -2.450 RESID 119 (Y): HA 4.816 4.816 4.825 -0.009 RESID 119 (Y): CA 57.229 57.229 56.679 0.550 RESID 119 (Y): CB 41.474 41.474 40.748 0.726 RESID 119 (Y): H 8.596 8.596 8.619 -0.023 RESID 120 (S): N 115.100 115.100 118.843 -3.743 RESID 120 (S): HA 4.787 4.787 4.654 0.133 RESID 120 (S): CA 58.372 58.372 57.232 1.140 RESID 120 (S): CB 65.952 65.952 65.315 0.637 RESID 120 (S): H 8.896 8.896 8.617 0.279 RESID 121 (Q): N 120.667 120.667 119.183 1.484 RESID 121 (Q): HA 4.477 4.477 4.263 0.214 RESID 121 (Q): CA 55.807 55.807 56.187 -0.380 RESID 121 (Q): CB 29.004 29.004 29.182 -0.178 RESID 121 (Q): H 9.890 9.890 8.482 1.408 RESID 122 (K): N 124.483 124.483 123.857 0.626 RESID 122 (K): HA 4.689 4.689 4.628 0.061 RESID 122 (K): CA 55.656 55.656 56.478 -0.822 RESID 122 (K): CB 33.583 33.583 33.467 0.116 RESID 122 (K): H 8.490 8.490 8.413 0.077 RESID 123 (I): N 125.688 125.688 125.781 -0.093 RESID 123 (I): HA 4.537 4.537 4.634 -0.097 RESID 123 (I): CA 57.407 57.407 59.385 -1.978 RESID 123 (I): CB 38.308 38.308 39.602 -1.294 RESID 123 (I): H 8.619 8.619 8.270 0.349 RESID 124 (D): N 126.406 126.406 128.648 -2.242 RESID 124 (D): HA 4.981 4.981 5.042 -0.061 RESID 124 (D): CA 54.125 54.125 56.091 -1.966 RESID 124 (D): CB 43.230 43.230 42.725 0.505 RESID 124 (D): H 8.478 8.478 8.147 0.331 RESID 125 (F): N 114.803 114.803 120.432 -5.629 RESID 125 (F): HA 5.054 5.054 4.919 0.135 RESID 125 (F): CA 55.698 55.698 55.863 -0.165 RESID 125 (F): CB 42.598 42.598 41.470 1.128 RESID 125 (F): H 7.887 7.887 8.506 -0.619 RESID 126 (E): N 118.039 118.039 119.786 -1.747 RESID 126 (E): HA 4.607 4.607 4.608 -0.001 RESID 126 (E): CA 54.591 54.591 55.074 -0.483 RESID 126 (E): CB 33.121 33.121 33.279 -0.158 RESID 126 (E): H 9.213 9.213 8.851 0.362 RESID 127 (R): N 119.397 119.397 122.499 -3.102 RESID 127 (R): HA 4.955 4.955 4.563 0.392 RESID 127 (R): CA 55.330 55.330 55.180 0.150 RESID 127 (R): CB 34.180 34.180 29.863 4.317 RESID 127 (R): H 8.413 8.413 8.601 -0.188 N HA C CA CB H RESID 3 (E): -2.282 -0.210 ----- 0.509 0.073 -0.324 RESID 4 (A): 0.354 0.034 ----- -0.619 1.599 -0.145 RESID 5 (L): 1.607 0.274 ----- -0.302 0.920 -0.183 RESID 6 (P): ----- -0.500 ----- 1.357 0.274 ----- RESID 7 (L): -3.202 0.127 ----- 0.830 3.121 -0.173 RESID 8 (Y): -4.563 0.421 ----- -1.834 0.196 0.478 RESID 9 (Y): 2.052 -0.280 ----- 0.607 0.026 -0.478 RESID 10 (L): -0.522 0.091 ----- 0.575 1.975 -0.418 RESID 11 (Q): -2.467 -0.106 ----- 0.443 1.107 0.050 RESID 12 (I): 3.108 0.366 ----- 1.615 0.981 0.988 RESID 13 (T): 8.857 0.772 ----- -3.107 1.743 0.909 RESID 14 (G): 1.485 ----- ----- 1.532 ----- -0.186 RESID 15 (I): 0.859 0.229 ----- 0.617 2.116 0.446 RESID 16 (T): -1.481 -0.348 ----- 0.322 -2.639 -0.323 RESID 17 (S): -2.792 1.075 ----- 0.147 0.531 0.575 RESID 18 (D): -3.004 -0.917 ----- 0.085 -1.645 0.974 RESID 19 (G): 2.519 ----- ----- 1.606 ----- 0.130 RESID 20 (N): 1.245 -0.195 ----- -0.639 -4.490 -0.822 RESID 21 (D): -3.000 -0.369 ----- 0.055 -0.338 -0.124 RESID 22 (F): -6.887 -0.514 ----- 0.729 0.169 -0.823 RESID 23 (A): -3.727 0.222 ----- -0.198 0.285 -1.032 RESID 24 (W): 6.009 -0.636 ----- 1.576 -0.206 0.780 RESID 25 (D): 4.076 0.919 ----- -1.073 2.033 0.638 RESID 26 (N): 1.871 0.274 ----- -0.365 1.062 0.212 RESID 27 (L): -6.586 0.559 ----- -1.381 3.405 -0.374 RESID 28 (T): -5.802 0.362 ----- -1.548 1.698 0.180 RESID 29 (S): -3.379 -0.216 ----- 1.065 0.069 -0.097 RESID 30 (S): -1.761 -0.406 ----- 1.015 -0.182 -0.028 RESID 31 (Q): -1.435 0.222 ----- -0.653 1.273 -0.190 RESID 32 (T): -1.062 -0.115 ----- 0.961 -0.721 -0.025 RESID 33 (K): -0.879 0.527 ----- -1.055 -0.488 0.040 RESID 34 (A): 2.473 -0.224 ----- -0.284 -0.636 -0.061 RESID 35 (P): ----- -0.079 ----- 0.439 0.276 ----- RESID 36 (N): 0.906 0.257 ----- -0.628 0.959 0.538 RESID 37 (V): 1.442 -0.466 ----- 1.899 0.330 -0.032 RESID 38 (L): -4.269 0.292 ----- -1.133 1.425 0.250 RESID 39 (K): -2.349 0.175 ----- -0.873 -0.102 0.091 RESID 40 (G): -0.684 ----- ----- -0.189 ----- 0.810 RESID 41 (N): -0.896 0.306 ----- 1.399 2.099 0.595 RESID 42 (K): 2.840 0.387 ----- 0.144 3.041 1.528 RESID 43 (L): 0.767 -0.293 ----- -0.061 0.992 0.394 RESID 44 (Y): -3.445 0.371 ----- 0.302 1.399 -0.739 RESID 45 (V): -6.066 0.414 ----- -1.302 1.078 0.170 RESID 46 (K): 1.338 0.392 ----- -0.419 2.278 -0.134 RESID 47 (A): -0.161 0.610 ----- -1.067 3.876 0.673 RESID 48 (R): -1.675 1.115 ----- -0.117 2.077 0.439 RESID 49 (F): -1.849 -0.171 ----- -0.515 1.550 1.313 RESID 50 (M): -5.996 0.376 ----- 0.417 2.121 -0.036 RESID 51 (G): -1.451 ----- ----- 0.450 ----- -0.354 RESID 52 (Y): -4.445 -0.000 ----- -2.176 2.029 0.119 RESID 53 (T): -0.842 0.061 ----- -0.687 -0.171 -0.838 RESID 54 (K): -2.082 -0.137 ----- -0.140 2.139 -0.257 RESID 55 (L): 1.060 -0.122 ----- 2.440 3.019 0.125 RESID 56 (T): 7.259 0.191 ----- -0.382 -0.175 0.205 RESID 57 (V): 2.378 -0.284 ----- 0.939 -0.748 0.768 RESID 58 (I): 0.732 -0.423 ----- 1.346 1.626 -1.301 RESID 59 (T): 3.537 0.230 ----- -1.546 0.215 0.328 RESID 60 (G): 6.178 ----- ----- -0.757 ----- 1.204 RESID 61 (K): -1.067 -0.121 ----- 0.053 0.809 -0.249 RESID 62 (D): -2.370 -0.158 ----- 0.729 -0.523 0.667 RESID 63 (G): -3.731 ----- ----- 0.261 ----- 0.061 RESID 64 (K): 0.550 -0.360 ----- 1.306 0.679 -0.446 RESID 65 (N): -1.988 0.071 ----- -1.615 -0.769 0.582 RESID 66 (L): 2.083 0.313 ----- -1.623 2.374 0.409 RESID 67 (L): -3.884 -0.034 ----- -1.224 0.534 -0.270 RESID 68 (Y): -0.067 0.167 ----- -0.394 0.847 -0.796 RESID 69 (N): -4.052 0.137 ----- -2.322 -1.489 -0.418 RESID 70 (G): -0.448 ----- ----- 1.256 ----- -1.126 RESID 71 (T): -0.051 -0.106 ----- 2.344 -0.650 0.054 RESID 72 (A): -6.310 0.401 ----- -2.046 3.009 0.048 RESID 73 (K): -6.620 -0.075 ----- -0.334 0.322 -0.013 RESID 74 (M): -1.589 0.373 ----- -0.511 0.160 0.132 RESID 75 (F): -3.693 -0.038 ----- 0.088 0.848 -0.633 RESID 76 (K): 0.171 -0.137 ----- 1.087 1.204 -0.589 RESID 77 (S): -2.601 0.476 ----- -0.887 0.128 0.024 RESID 78 (D): 1.190 0.283 ----- 0.237 0.266 0.896 RESID 79 (A): 2.467 -0.724 ----- 1.107 -0.578 0.174 RESID 80 (I): 0.279 -0.411 ----- 0.337 0.728 0.096 RESID 81 (L): -1.057 0.197 ----- -0.755 1.867 -0.169 RESID 82 (G): -3.068 ----- ----- -1.433 ----- 0.374 RESID 83 (Q): 3.391 -0.408 ----- 1.324 0.127 0.402 RESID 84 (N): -3.134 -0.437 ----- 0.787 -1.143 0.791 RESID 85 (K): -7.526 -0.396 ----- 1.114 -2.132 -0.261 RESID 86 (V): -2.553 0.094 ----- -0.671 1.570 -0.624 RESID 87 (V): -3.404 -0.044 ----- 1.386 2.376 -0.178 RESID 88 (I): 2.585 0.393 ----- -0.931 1.488 0.685 RESID 89 (G): 2.720 ----- ----- 1.075 ----- 0.228 RESID 90 (W): -2.667 -0.095 ----- 1.766 2.758 1.229 RESID 91 (D): -3.034 0.967 ----- 1.675 3.353 0.720 RESID 92 (K): -0.704 0.831 ----- -1.373 5.330 1.645 RESID 93 (Y): -5.257 -0.101 ----- -1.353 0.242 0.076 RESID 94 (F): -2.308 0.315 ----- -0.619 -1.147 0.883 RESID 95 (E): -1.242 -0.440 ----- -0.092 3.062 0.414 RESID 96 (I): -1.459 0.267 ----- -0.232 6.392 0.756 RESID 97 (P): ----- 0.244 ----- 0.165 -0.785 ----- RESID 98 (M): 5.785 -0.533 ----- 0.984 0.468 0.391 RESID 99 (D): -5.827 0.037 ----- -0.119 -0.004 0.145 RESID 100 (A): -2.492 -0.230 ----- 0.968 1.380 -0.561 RESID 101 (L): -2.788 0.255 ----- -0.916 1.023 -0.868 RESID 102 (Q): -1.733 -0.320 ----- 0.230 0.954 0.204 RESID 103 (D): -1.538 -0.376 ----- -0.873 -0.981 -0.061 RESID 104 (N): -1.335 0.054 ----- -2.183 -2.126 -0.546 RESID 105 (S): 1.902 0.234 ----- 0.928 0.021 0.739 RESID 106 (I): -4.186 0.290 ----- -2.091 0.581 0.231 RESID 107 (Q): -3.117 -0.576 ----- 0.886 0.255 -1.061 RESID 108 (I): 3.654 -0.322 ----- 0.198 -1.496 0.067 RESID 109 (K): 0.558 0.050 ----- -0.407 -0.242 -0.025 RESID 110 (A): -1.949 0.268 ----- 1.590 0.535 0.022 RESID 111 (L): 1.061 -0.180 ----- 0.835 2.405 0.907 RESID 112 (S): -1.903 0.272 ----- -2.747 -0.183 -0.024 RESID 113 (S): -0.469 -0.289 ----- -0.094 -0.247 0.148 RESID 114 (G): -5.432 ----- ----- 0.217 ----- -0.141 RESID 115 (T): -1.007 -0.331 ----- -1.287 -0.753 0.343 RESID 116 (T): -1.690 -0.016 ----- -0.426 1.047 0.244 RESID 117 (F): -2.326 -0.061 ----- 0.495 -0.761 0.425 RESID 118 (V): -3.680 -0.338 ----- 0.723 -1.000 0.000 RESID 119 (Y): -2.450 -0.009 ----- 0.550 0.726 -0.023 RESID 120 (S): -3.743 0.133 ----- 1.140 0.637 0.279 RESID 121 (Q): 1.484 0.214 ----- -0.380 -0.178 1.408 RESID 122 (K): 0.626 0.061 ----- -0.822 0.116 0.077 RESID 123 (I): -0.093 -0.097 ----- -1.978 -1.294 0.349 RESID 124 (D): -2.242 -0.061 ----- -1.966 0.505 0.331 RESID 125 (F): -5.629 0.135 ----- -0.165 1.128 -0.619 RESID 126 (E): -1.747 -0.001 ----- -0.483 -0.158 0.362 RESID 127 (R): -3.102 0.392 ----- 0.150 4.317 -0.188 DATA CS_STAT_INFO N RMS: 3.237 ppm Count: 122 Average Difference: 1.082 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 116 Average Difference: -0.032 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 126 Average Difference: 0.046 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 116 Average Difference: -0.695 +/- 1.583 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 122 Average Difference: -0.120 +/- 0.564 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.508 -0.283 RESID 2 (A): CA 53.090 53.090 52.083 1.007 RESID 2 (A): CB 19.515 19.515 19.603 -0.088 RESID 3 (E): N 118.137 118.137 120.177 -2.040 RESID 3 (E): HA 4.145 4.145 4.321 -0.176 RESID 3 (E): CA 56.998 56.998 55.839 1.159 RESID 3 (E): CB 30.255 30.255 30.528 -0.273 RESID 3 (E): H 8.544 8.544 8.033 0.511 RESID 4 (A): N 122.826 122.826 124.000 -1.174 RESID 4 (A): HA 4.322 4.322 4.516 -0.194 RESID 4 (A): CA 52.088 52.088 52.107 -0.019 RESID 4 (A): CB 19.640 19.640 16.938 2.702 RESID 4 (A): H 7.966 7.966 8.467 -0.501 RESID 5 (L): N 121.880 121.880 122.991 -1.111 RESID 5 (L): HA 4.640 4.640 4.333 0.307 RESID 5 (L): CA 53.103 53.103 54.165 -1.062 RESID 5 (L): CB 42.954 42.954 41.620 1.334 RESID 5 (L): H 7.974 7.974 8.070 -0.096 RESID 6 (P): HA 4.260 4.260 4.761 -0.501 RESID 6 (P): CA 63.103 63.103 61.880 1.223 RESID 6 (P): CB 32.731 32.731 32.369 0.362 RESID 7 (L): N 119.980 119.980 123.025 -3.045 RESID 7 (L): HA 4.277 4.277 4.236 0.041 RESID 7 (L): CA 56.196 56.196 55.180 1.016 RESID 7 (L): CB 44.044 44.044 41.080 2.964 RESID 7 (L): H 7.929 7.929 8.146 -0.217 RESID 8 (Y): N 119.529 119.529 125.301 -5.772 RESID 8 (Y): HA 4.970 4.970 4.830 0.140 RESID 8 (Y): CA 55.908 55.908 55.850 0.058 RESID 8 (Y): CB 39.005 39.005 38.569 0.436 RESID 8 (Y): H 8.357 8.357 8.365 -0.008 RESID 9 (Y): N 122.356 122.356 119.569 2.787 RESID 9 (Y): HA 4.432 4.432 4.618 -0.186 RESID 9 (Y): CA 58.389 58.389 57.751 0.638 RESID 9 (Y): CB 42.339 42.339 41.922 0.417 RESID 9 (Y): H 7.075 7.075 7.477 -0.402 RESID 10 (L): N 128.807 128.807 129.756 -0.949 RESID 10 (L): HA 4.961 4.961 4.797 0.164 RESID 10 (L): CA 54.047 54.047 53.642 0.404 RESID 10 (L): CB 45.521 45.521 43.892 1.629 RESID 10 (L): H 7.798 7.798 8.274 -0.476 RESID 11 (Q): N 121.025 121.025 123.965 -2.940 RESID 11 (Q): HA 4.416 4.416 4.715 -0.299 RESID 11 (Q): CA 54.289 54.289 54.793 -0.504 RESID 11 (Q): CB 34.098 34.098 32.848 1.250 RESID 11 (Q): H 8.008 8.008 8.317 -0.309 RESID 12 (I): N 125.160 125.160 124.340 0.820 RESID 12 (I): HA 4.249 4.249 3.760 0.489 RESID 12 (I): CA 63.553 63.553 62.992 0.561 RESID 12 (I): CB 38.447 38.447 37.734 0.713 RESID 12 (I): H 9.732 9.732 9.247 0.485 RESID 13 (T): N 117.703 117.703 108.904 8.799 RESID 13 (T): HA 4.701 4.701 3.894 0.807 RESID 13 (T): CA 61.698 61.698 64.702 -3.004 RESID 13 (T): CB 69.497 69.497 68.561 0.936 RESID 13 (T): H 9.296 9.296 8.585 0.711 RESID 14 (G): N 110.292 110.292 106.460 3.832 RESID 14 (G): CA 46.544 46.544 45.185 1.359 RESID 14 (G): H 7.996 7.996 7.866 0.130 RESID 15 (I): N 120.779 120.779 120.952 -0.173 RESID 15 (I): HA 5.676 5.676 5.558 0.118 RESID 15 (I): CA 60.444 60.444 59.580 0.864 RESID 15 (I): CB 44.301 44.301 42.375 1.926 RESID 15 (I): H 9.027 9.027 8.824 0.203 RESID 16 (T): N 117.111 117.111 119.090 -1.979 RESID 16 (T): HA 4.127 4.127 4.530 -0.403 RESID 16 (T): CA 60.966 60.966 61.044 -0.078 RESID 16 (T): CB 67.596 67.596 69.918 -2.322 RESID 16 (T): H 8.638 8.638 8.899 -0.261 RESID 17 (S): N 111.373 111.373 114.003 -2.630 RESID 17 (S): HA 5.502 5.502 4.750 0.752 RESID 17 (S): CA 57.321 57.321 55.992 1.329 RESID 17 (S): CB 66.997 66.997 66.442 0.555 RESID 17 (S): H 8.606 8.606 8.010 0.596 RESID 18 (D): N 119.183 119.183 121.217 -2.034 RESID 18 (D): HA 3.403 3.403 4.043 -0.640 RESID 18 (D): CA 56.382 56.382 57.860 -1.478 RESID 18 (D): CB 39.421 39.421 41.057 -1.636 RESID 18 (D): H 9.272 9.272 7.710 1.562 RESID 19 (G): N 108.000 108.000 104.649 3.351 RESID 19 (G): CA 46.455 46.455 45.400 1.055 RESID 19 (G): H 7.880 7.880 8.503 -0.623 RESID 20 (N): N 120.069 120.069 119.014 1.055 RESID 20 (N): HA 4.619 4.619 4.835 -0.216 RESID 20 (N): CA 52.236 52.236 51.824 0.412 RESID 20 (N): CB 36.085 36.085 39.268 -3.183 RESID 20 (N): H 6.957 6.957 7.396 -0.439 RESID 21 (D): N 117.270 117.270 120.202 -2.932 RESID 21 (D): HA 4.108 4.108 4.447 -0.339 RESID 21 (D): CA 55.822 55.822 55.829 -0.007 RESID 21 (D): CB 39.251 39.251 39.210 0.041 RESID 21 (D): H 7.859 7.859 7.984 -0.125 RESID 22 (F): N 105.457 105.457 111.056 -5.599 RESID 22 (F): HA 3.230 3.230 3.736 -0.506 RESID 22 (F): CA 59.664 59.664 59.185 0.479 RESID 22 (F): CB 36.228 36.228 35.973 0.255 RESID 22 (F): H 6.915 6.915 7.580 -0.665 RESID 23 (A): N 118.515 118.515 122.306 -3.791 RESID 23 (A): HA 4.434 4.434 4.119 0.315 RESID 23 (A): CA 51.650 51.650 52.096 -0.446 RESID 23 (A): CB 17.963 17.963 17.725 0.238 RESID 23 (A): H 6.692 6.692 7.489 -0.797 RESID 24 (W): N 129.573 129.573 123.960 5.613 RESID 24 (W): HA 3.946 3.946 4.538 -0.592 RESID 24 (W): CA 59.969 59.969 58.886 1.083 RESID 24 (W): CB 29.788 29.788 29.772 0.016 RESID 24 (W): H 8.660 8.660 7.821 0.839 RESID 25 (D): N 122.318 122.318 116.575 5.743 RESID 25 (D): HA 5.139 5.139 4.235 0.904 RESID 25 (D): CA 54.279 54.279 55.443 -1.164 RESID 25 (D): CB 42.699 42.699 39.656 3.043 RESID 25 (D): H 9.024 9.024 8.490 0.534 RESID 26 (N): N 121.192 121.192 112.979 8.213 RESID 26 (N): HA 5.113 5.113 4.361 0.752 RESID 26 (N): CA 53.635 53.635 54.072 -0.437 RESID 26 (N): CB 39.832 39.832 37.637 2.195 RESID 26 (N): H 8.724 8.724 8.508 0.216 RESID 27 (L): N 120.887 120.887 120.910 -0.023 RESID 27 (L): HA 4.965 4.965 4.303 0.662 RESID 27 (L): CA 53.516 53.516 55.605 -2.089 RESID 27 (L): CB 45.143 45.143 42.745 2.398 RESID 27 (L): H 7.717 7.717 7.525 0.192 RESID 28 (T): N 111.864 111.864 115.691 -3.827 RESID 28 (T): HA 4.645 4.645 4.378 0.267 RESID 28 (T): CA 60.667 60.667 62.528 -1.861 RESID 28 (T): CB 71.081 71.081 69.239 1.843 RESID 28 (T): H 8.503 8.503 8.456 0.047 RESID 29 (S): N 114.057 114.057 118.275 -4.218 RESID 29 (S): HA 4.145 4.145 4.239 -0.094 RESID 29 (S): CA 61.268 61.268 61.890 -0.622 RESID 29 (S): CB 63.402 63.402 62.988 0.414 RESID 29 (S): H 8.632 8.632 8.763 -0.131 RESID 30 (S): N 111.758 111.758 115.964 -4.206 RESID 30 (S): HA 4.438 4.438 4.449 -0.011 RESID 30 (S): CA 58.571 58.571 57.816 0.755 RESID 30 (S): CB 63.762 63.762 62.215 1.548 RESID 30 (S): H 7.840 7.840 8.136 -0.296 RESID 31 (Q): N 121.686 121.686 119.729 1.957 RESID 31 (Q): HA 4.330 4.330 4.189 0.141 RESID 31 (Q): CA 57.007 57.007 57.185 -0.178 RESID 31 (Q): CB 30.579 30.579 29.530 1.049 RESID 31 (Q): H 7.385 7.385 7.348 0.037 RESID 32 (T): N 110.118 110.118 111.633 -1.515 RESID 32 (T): HA 4.594 4.594 4.635 -0.041 RESID 32 (T): CA 61.696 61.696 61.184 0.512 RESID 32 (T): CB 69.776 69.776 69.979 -0.203 RESID 32 (T): H 8.275 8.275 8.233 0.042 RESID 33 (K): N 120.068 120.068 120.709 -0.641 RESID 33 (K): HA 5.196 5.196 4.577 0.619 RESID 33 (K): CA 54.138 54.138 55.297 -1.159 RESID 33 (K): CB 35.450 35.450 36.255 -0.805 RESID 33 (K): H 7.418 7.418 7.397 0.021 RESID 34 (A): N 128.412 128.412 125.313 3.099 RESID 34 (A): HA 4.242 4.242 4.660 -0.418 RESID 34 (A): CA 50.728 50.728 51.266 -0.538 RESID 34 (A): CB 17.487 17.487 18.193 -0.706 RESID 34 (A): H 8.652 8.652 8.519 0.133 RESID 35 (P): HA 4.249 4.249 4.320 -0.071 RESID 35 (P): CA 64.902 64.902 63.886 1.016 RESID 35 (P): CB 32.737 32.737 32.364 0.373 RESID 36 (N): N 114.604 114.604 113.638 0.966 RESID 36 (N): HA 5.118 5.118 4.767 0.351 RESID 36 (N): CA 51.766 51.766 52.305 -0.539 RESID 36 (N): CB 42.006 42.006 41.407 0.599 RESID 36 (N): H 8.461 8.461 7.892 0.569 RESID 37 (V): N 122.749 122.749 122.356 0.393 RESID 37 (V): HA 3.640 3.640 4.126 -0.486 RESID 37 (V): CA 63.885 63.885 63.312 0.573 RESID 37 (V): CB 32.377 32.377 31.765 0.612 RESID 37 (V): H 8.401 8.401 8.481 -0.080 RESID 38 (L): N 127.355 127.355 131.261 -3.906 RESID 38 (L): HA 4.332 4.332 4.256 0.076 RESID 38 (L): CA 54.051 54.051 54.912 -0.861 RESID 38 (L): CB 41.542 41.542 40.992 0.550 RESID 38 (L): H 8.614 8.614 8.105 0.509 RESID 39 (K): N 121.057 121.057 123.778 -2.721 RESID 39 (K): HA 4.398 4.398 4.292 0.106 RESID 39 (K): CA 56.150 56.150 57.060 -0.910 RESID 39 (K): CB 33.264 33.264 32.953 0.312 RESID 39 (K): H 7.744 7.744 8.460 -0.716 RESID 40 (G): N 108.549 108.549 108.094 0.455 RESID 40 (G): CA 44.866 44.866 45.738 -0.872 RESID 40 (G): H 9.081 9.081 8.402 0.679 RESID 41 (N): N 116.858 116.858 117.812 -0.954 RESID 41 (N): HA 5.045 5.045 4.638 0.407 RESID 41 (N): CA 54.501 54.501 52.787 1.714 RESID 41 (N): CB 42.406 42.406 39.690 2.716 RESID 41 (N): H 9.194 9.194 8.367 0.827 RESID 42 (K): N 122.525 122.525 121.642 0.883 RESID 42 (K): HA 4.536 4.536 4.124 0.412 RESID 42 (K): CA 56.312 56.312 55.490 0.822 RESID 42 (K): CB 36.099 36.099 31.184 4.915 RESID 42 (K): H 9.008 9.008 7.585 1.423 RESID 43 (L): N 123.591 123.591 127.156 -3.565 RESID 43 (L): HA 4.286 4.286 4.274 0.012 RESID 43 (L): CA 53.263 53.263 53.660 -0.397 RESID 43 (L): CB 45.258 45.258 43.157 2.101 RESID 43 (L): H 8.646 8.646 8.629 0.017 RESID 44 (Y): N 122.012 122.012 124.669 -2.657 RESID 44 (Y): HA 5.817 5.817 5.643 0.174 RESID 44 (Y): CA 56.192 56.192 55.334 0.858 RESID 44 (Y): CB 41.330 41.330 40.409 0.921 RESID 44 (Y): H 8.332 8.332 8.854 -0.522 RESID 45 (V): N 115.435 115.435 121.535 -6.100 RESID 45 (V): HA 5.229 5.229 4.801 0.428 RESID 45 (V): CA 59.920 59.920 61.781 -1.861 RESID 45 (V): CB 37.170 37.170 34.054 3.116 RESID 45 (V): H 8.929 8.929 8.645 0.284 RESID 46 (K): N 125.844 125.844 128.629 -2.785 RESID 46 (K): HA 4.860 4.860 3.750 1.110 RESID 46 (K): CA 54.298 54.298 54.460 -0.162 RESID 46 (K): CB 35.443 35.443 30.496 4.947 RESID 46 (K): H 8.572 8.572 8.282 0.290 RESID 47 (A): N 126.925 126.925 124.601 2.324 RESID 47 (A): HA 5.251 5.251 4.301 0.950 RESID 47 (A): CA 50.712 50.712 52.422 -1.710 RESID 47 (A): CB 23.887 23.887 19.931 3.956 RESID 47 (A): H 9.421 9.421 7.786 1.635 RESID 48 (R): N 122.897 122.897 124.339 -1.442 RESID 48 (R): HA 5.347 5.347 4.670 0.677 RESID 48 (R): CA 55.495 55.495 55.841 -0.346 RESID 48 (R): CB 32.687 32.687 32.129 0.558 RESID 48 (R): H 8.971 8.971 8.525 0.446 RESID 49 (F): N 125.947 125.947 124.445 1.502 RESID 49 (F): HA 5.036 5.036 5.356 -0.320 RESID 49 (F): CA 55.820 55.820 56.318 -0.498 RESID 49 (F): CB 41.379 41.379 41.227 0.152 RESID 49 (F): H 9.532 9.532 8.125 1.407 RESID 50 (M): N 117.441 117.441 122.975 -5.534 RESID 50 (M): HA 5.043 5.043 4.602 0.441 RESID 50 (M): CA 54.494 54.494 54.091 0.403 RESID 50 (M): CB 33.356 33.356 32.030 1.326 RESID 50 (M): H 8.463 8.463 8.590 -0.127 RESID 51 (G): N 110.428 110.428 111.088 -0.660 RESID 51 (G): CA 44.748 44.748 44.393 0.355 RESID 51 (G): H 7.771 7.771 8.419 -0.648 RESID 52 (Y): N 115.879 115.879 122.485 -6.606 RESID 52 (Y): HA 4.635 4.635 4.482 0.153 RESID 52 (Y): CA 58.678 58.678 60.572 -1.894 RESID 52 (Y): CB 41.034 41.034 38.819 2.215 RESID 52 (Y): H 8.714 8.714 8.902 -0.188 RESID 53 (T): N 117.451 117.451 122.585 -5.134 RESID 53 (T): HA 4.701 4.701 4.688 0.013 RESID 53 (T): CA 59.819 59.819 61.786 -1.968 RESID 53 (T): CB 70.062 70.062 71.635 -1.573 RESID 53 (T): H 7.561 7.561 8.190 -0.629 RESID 54 (K): N 124.003 124.003 123.891 0.112 RESID 54 (K): HA 4.343 4.343 4.218 0.125 RESID 54 (K): CA 55.678 55.678 56.059 -0.381 RESID 54 (K): CB 34.155 34.155 33.037 1.118 RESID 54 (K): H 8.531 8.531 8.301 0.230 RESID 55 (L): N 121.974 121.974 123.848 -1.874 RESID 55 (L): HA 4.519 4.519 4.514 0.005 RESID 55 (L): CA 56.703 56.703 54.083 2.620 RESID 55 (L): CB 45.182 45.182 40.218 4.964 RESID 55 (L): H 8.099 8.099 7.997 0.102 RESID 56 (T): N 122.441 122.441 119.673 2.768 RESID 56 (T): HA 4.658 4.658 4.582 0.076 RESID 56 (T): CA 62.633 62.633 62.363 0.270 RESID 56 (T): CB 69.256 69.256 69.972 -0.717 RESID 56 (T): H 7.980 7.980 7.781 0.199 RESID 57 (V): N 125.097 125.097 125.221 -0.124 RESID 57 (V): HA 4.137 4.137 4.589 -0.452 RESID 57 (V): CA 61.399 61.399 61.051 0.348 RESID 57 (V): CB 35.290 35.290 35.876 -0.586 RESID 57 (V): H 9.314 9.314 9.033 0.281 RESID 58 (I): N 123.690 123.690 121.662 2.028 RESID 58 (I): HA 4.146 4.146 4.523 -0.377 RESID 58 (I): CA 61.340 61.340 60.744 0.596 RESID 58 (I): CB 41.556 41.556 39.986 1.570 RESID 58 (I): H 7.076 7.076 8.528 -1.452 RESID 59 (T): N 124.920 124.920 117.369 7.551 RESID 59 (T): HA 4.302 4.302 4.136 0.166 RESID 59 (T): CA 64.250 64.250 63.525 0.725 RESID 59 (T): CB 69.107 69.107 69.064 0.043 RESID 59 (T): H 8.981 8.981 8.801 0.180 RESID 60 (G): N 113.283 113.283 110.377 2.906 RESID 60 (G): CA 44.153 44.153 46.425 -2.272 RESID 60 (G): H 8.952 8.952 7.871 1.081 RESID 61 (K): N 119.343 119.343 124.483 -5.140 RESID 61 (K): HA 3.902 3.902 4.258 -0.356 RESID 61 (K): CA 58.796 58.796 58.858 -0.062 RESID 61 (K): CB 33.104 33.104 32.615 0.489 RESID 61 (K): H 8.221 8.221 8.101 0.120 RESID 62 (D): N 116.584 116.584 116.400 0.184 RESID 62 (D): HA 4.346 4.346 4.565 -0.219 RESID 62 (D): CA 55.107 55.107 53.474 1.633 RESID 62 (D): CB 40.311 40.311 39.793 0.518 RESID 62 (D): H 8.664 8.664 8.530 0.134 RESID 63 (G): N 104.314 104.314 106.749 -2.435 RESID 63 (G): CA 46.108 46.108 45.484 0.624 RESID 63 (G): H 8.081 8.081 7.485 0.596 RESID 64 (K): N 118.980 118.980 121.381 -2.401 RESID 64 (K): HA 4.132 4.132 4.253 -0.121 RESID 64 (K): CA 56.052 56.052 55.615 0.437 RESID 64 (K): CB 33.457 33.457 33.129 0.328 RESID 64 (K): H 7.218 7.218 7.648 -0.430 RESID 65 (N): N 116.561 116.561 123.393 -6.832 RESID 65 (N): HA 4.775 4.775 4.744 0.031 RESID 65 (N): CA 51.997 51.997 53.586 -1.589 RESID 65 (N): CB 37.931 37.931 38.349 -0.418 RESID 65 (N): H 8.599 8.599 8.883 -0.284 RESID 66 (L): N 125.667 125.667 127.010 -1.343 RESID 66 (L): HA 4.282 4.282 4.060 0.222 RESID 66 (L): CA 56.524 56.524 57.830 -1.306 RESID 66 (L): CB 44.040 44.040 41.824 2.216 RESID 66 (L): H 9.476 9.476 9.193 0.283 RESID 67 (L): N 113.902 113.902 115.273 -1.371 RESID 67 (L): HA 4.409 4.409 4.470 -0.061 RESID 67 (L): CA 56.196 56.196 56.864 -0.668 RESID 67 (L): CB 42.199 42.199 41.874 0.325 RESID 67 (L): H 7.632 7.632 8.080 -0.448 RESID 68 (Y): N 118.205 118.205 117.470 0.735 RESID 68 (Y): HA 4.439 4.439 4.708 -0.269 RESID 68 (Y): CA 59.687 59.687 57.679 2.008 RESID 68 (Y): CB 39.234 39.234 39.560 -0.326 RESID 68 (Y): H 7.273 7.273 8.309 -1.036 RESID 69 (N): N 112.856 112.856 117.950 -5.094 RESID 69 (N): HA 4.672 4.672 4.808 -0.136 RESID 69 (N): CA 52.161 52.161 54.866 -2.705 RESID 69 (N): CB 38.723 38.723 40.884 -2.161 RESID 69 (N): H 7.522 7.522 8.239 -0.717 RESID 70 (G): N 104.336 104.336 106.331 -1.995 RESID 70 (G): CA 46.230 46.230 45.889 0.341 RESID 70 (G): H 7.333 7.333 8.343 -1.010 RESID 71 (T): N 115.586 115.586 117.379 -1.793 RESID 71 (T): HA 3.955 3.955 4.123 -0.168 RESID 71 (T): CA 66.395 66.395 63.985 2.410 RESID 71 (T): CB 68.565 68.565 68.852 -0.287 RESID 71 (T): H 7.985 7.985 8.085 -0.100 RESID 72 (A): N 117.985 117.985 125.287 -7.302 RESID 72 (A): HA 5.192 5.192 4.602 0.590 RESID 72 (A): CA 49.762 49.762 52.750 -2.988 RESID 72 (A): CB 23.334 23.334 19.692 3.642 RESID 72 (A): H 7.621 7.621 8.177 -0.556 RESID 73 (K): N 115.606 115.606 123.642 -8.036 RESID 73 (K): HA 4.664 4.664 4.751 -0.087 RESID 73 (K): CA 55.293 55.293 55.981 -0.688 RESID 73 (K): CB 36.902 36.902 36.218 0.684 RESID 73 (K): H 8.527 8.527 8.280 0.247 RESID 74 (M): N 125.163 125.163 123.517 1.646 RESID 74 (M): HA 4.803 4.803 4.787 0.016 RESID 74 (M): CA 55.137 55.137 55.520 -0.383 RESID 74 (M): CB 32.012 32.012 33.773 -1.762 RESID 74 (M): H 8.980 8.980 8.637 0.343 RESID 75 (F): N 120.436 120.436 121.686 -1.250 RESID 75 (F): HA 4.858 4.858 4.927 -0.069 RESID 75 (F): CA 56.473 56.473 57.229 -0.756 RESID 75 (F): CB 41.018 41.018 39.676 1.342 RESID 75 (F): H 8.042 8.042 8.229 -0.187 RESID 76 (K): N 121.509 121.509 120.919 0.590 RESID 76 (K): HA 4.217 4.217 4.376 -0.159 RESID 76 (K): CA 56.856 56.856 55.211 1.645 RESID 76 (K): CB 35.568 35.568 34.349 1.219 RESID 76 (K): H 6.939 6.939 7.337 -0.398 RESID 77 (S): N 116.975 116.975 117.408 -0.433 RESID 77 (S): HA 5.264 5.264 5.427 -0.163 RESID 77 (S): CA 56.777 56.777 57.047 -0.270 RESID 77 (S): CB 65.133 65.133 66.568 -1.435 RESID 77 (S): H 8.213 8.213 8.298 -0.085 RESID 78 (D): N 124.581 124.581 119.374 5.207 RESID 78 (D): HA 5.153 5.153 4.854 0.299 RESID 78 (D): CA 53.149 53.149 53.059 0.090 RESID 78 (D): CB 44.246 44.246 45.196 -0.950 RESID 78 (D): H 9.438 9.438 8.503 0.935 RESID 79 (A): N 125.561 125.561 122.135 3.426 RESID 79 (A): HA 3.756 3.756 4.713 -0.957 RESID 79 (A): CA 52.943 52.943 50.447 2.497 RESID 79 (A): CB 19.678 19.678 21.764 -2.086 RESID 79 (A): H 8.612 8.612 8.387 0.225 RESID 80 (I): N 122.366 122.366 121.487 0.879 RESID 80 (I): HA 3.892 3.892 4.338 -0.446 RESID 80 (I): CA 60.473 60.473 60.455 0.018 RESID 80 (I): CB 38.791 38.791 39.451 -0.660 RESID 80 (I): H 8.170 8.170 8.476 -0.306 RESID 81 (L): N 125.532 125.532 127.260 -1.728 RESID 81 (L): HA 4.740 4.740 4.897 -0.157 RESID 81 (L): CA 53.904 53.904 53.705 0.199 RESID 81 (L): CB 43.881 43.881 42.908 0.973 RESID 81 (L): H 8.322 8.322 8.497 -0.175 RESID 82 (G): N 108.372 108.372 109.398 -1.026 RESID 82 (G): CA 43.830 43.830 44.157 -0.327 RESID 82 (G): H 8.841 8.841 8.546 0.294 RESID 83 (Q): N 120.869 120.869 119.086 1.783 RESID 83 (Q): HA 4.010 4.010 4.113 -0.103 RESID 83 (Q): CA 57.694 57.694 57.304 0.390 RESID 83 (Q): CB 28.845 28.845 28.501 0.344 RESID 83 (Q): H 8.607 8.607 8.511 0.096 RESID 84 (N): N 115.867 115.867 116.467 -0.600 RESID 84 (N): HA 4.389 4.389 4.873 -0.484 RESID 84 (N): CA 54.010 54.010 52.843 1.167 RESID 84 (N): CB 37.554 37.554 39.599 -2.045 RESID 84 (N): H 8.693 8.693 7.504 1.189 RESID 85 (K): N 108.635 108.635 118.049 -9.414 RESID 85 (K): HA 3.503 3.503 3.866 -0.363 RESID 85 (K): CA 58.260 58.260 56.948 1.312 RESID 85 (K): CB 29.406 29.406 29.423 -0.017 RESID 85 (K): H 8.056 8.056 7.930 0.126 RESID 86 (V): N 116.401 116.401 119.563 -3.162 RESID 86 (V): HA 3.961 3.961 4.321 -0.360 RESID 86 (V): CA 61.851 61.851 60.279 1.572 RESID 86 (V): CB 33.329 33.329 33.328 0.001 RESID 86 (V): H 6.867 6.867 7.549 -0.682 RESID 87 (V): N 125.522 125.522 130.398 -4.876 RESID 87 (V): HA 3.881 3.881 4.058 -0.177 RESID 87 (V): CA 64.044 64.044 61.905 2.139 RESID 87 (V): CB 31.751 31.751 30.759 0.992 RESID 87 (V): H 8.340 8.340 8.719 -0.379 RESID 88 (I): N 120.175 120.175 121.081 -0.906 RESID 88 (I): HA 4.417 4.417 3.899 0.518 RESID 88 (I): CA 61.068 61.068 62.321 -1.253 RESID 88 (I): CB 39.827 39.827 37.861 1.966 RESID 88 (I): H 8.441 8.441 8.039 0.402 RESID 89 (G): N 108.028 108.028 104.741 3.287 RESID 89 (G): CA 46.084 46.084 44.959 1.125 RESID 89 (G): H 7.237 7.237 7.166 0.071 RESID 90 (W): N 115.373 115.373 118.082 -2.709 RESID 90 (W): HA 5.214 5.214 4.986 0.228 RESID 90 (W): CA 57.922 57.922 56.437 1.485 RESID 90 (W): CB 35.848 35.848 33.173 2.675 RESID 90 (W): H 9.234 9.234 8.069 1.165 RESID 91 (D): N 121.465 121.465 124.243 -2.778 RESID 91 (D): HA 5.721 5.721 4.763 0.958 RESID 91 (D): CA 54.299 54.299 53.980 0.319 RESID 91 (D): CB 42.900 42.900 40.790 2.110 RESID 91 (D): H 9.127 9.127 8.353 0.774 RESID 92 (K): N 120.982 120.982 124.799 -3.817 RESID 92 (K): HA 4.849 4.849 4.190 0.659 RESID 92 (K): CA 55.367 55.367 55.777 -0.410 RESID 92 (K): CB 37.035 37.035 32.117 4.918 RESID 92 (K): H 9.374 9.374 8.059 1.315 RESID 93 (Y): N 118.204 118.204 122.605 -4.401 RESID 93 (Y): HA 5.279 5.279 4.534 0.745 RESID 93 (Y): CA 55.940 55.940 57.340 -1.400 RESID 93 (Y): CB 39.898 39.898 39.852 0.046 RESID 93 (Y): H 7.840 7.840 7.769 0.071 RESID 94 (F): N 117.039 117.039 117.124 -0.085 RESID 94 (F): HA 5.810 5.810 5.214 0.596 RESID 94 (F): CA 56.340 56.340 57.088 -0.748 RESID 94 (F): CB 43.479 43.479 44.466 -0.987 RESID 94 (F): H 9.448 9.448 8.438 1.010 RESID 95 (E): N 122.322 122.322 122.803 -0.481 RESID 95 (E): HA 4.855 4.855 5.343 -0.488 RESID 95 (E): CA 54.866 54.866 55.224 -0.358 RESID 95 (E): CB 33.890 33.890 31.226 2.664 RESID 95 (E): H 9.395 9.395 9.300 0.095 RESID 96 (I): N 124.779 124.779 125.276 -0.497 RESID 96 (I): HA 4.629 4.629 4.379 0.250 RESID 96 (I): CA 58.571 58.571 59.514 -0.943 RESID 96 (I): CB 44.206 44.206 37.898 6.308 RESID 96 (I): H 9.298 9.298 8.795 0.503 RESID 97 (P): HA 4.554 4.554 4.392 0.162 RESID 97 (P): CA 63.286 63.286 63.223 0.063 RESID 97 (P): CB 31.647 31.647 32.695 -1.048 RESID 98 (M): N 124.284 124.284 115.197 9.087 RESID 98 (M): HA 3.785 3.785 4.851 -1.066 RESID 98 (M): CA 60.531 60.531 56.474 4.057 RESID 98 (M): CB 33.260 33.260 33.857 -0.597 RESID 98 (M): H 8.441 8.441 8.471 -0.030 RESID 99 (D): N 113.716 113.716 118.399 -4.683 RESID 99 (D): HA 4.476 4.476 4.737 -0.261 RESID 99 (D): CA 55.636 55.636 54.529 1.107 RESID 99 (D): CB 40.444 40.444 41.749 -1.305 RESID 99 (D): H 8.722 8.722 8.436 0.286 RESID 100 (A): N 117.791 117.791 121.349 -3.558 RESID 100 (A): HA 4.403 4.403 4.525 -0.122 RESID 100 (A): CA 52.322 52.322 51.985 0.337 RESID 100 (A): CB 20.921 20.921 19.869 1.052 RESID 100 (A): H 7.428 7.428 8.173 -0.745 RESID 101 (L): N 117.260 117.260 117.192 0.068 RESID 101 (L): HA 4.441 4.441 4.267 0.174 RESID 101 (L): CA 54.372 54.372 53.901 0.471 RESID 101 (L): CB 43.464 43.464 41.606 1.858 RESID 101 (L): H 7.063 7.063 7.752 -0.689 RESID 102 (Q): N 118.762 118.762 120.672 -1.910 RESID 102 (Q): HA 3.831 3.831 4.030 -0.199 RESID 102 (Q): CA 58.069 58.069 57.880 0.189 RESID 102 (Q): CB 30.266 30.266 29.378 0.888 RESID 102 (Q): H 9.006 9.006 8.316 0.690 RESID 103 (D): N 115.635 115.635 115.922 -0.287 RESID 103 (D): HA 4.389 4.389 4.758 -0.369 RESID 103 (D): CA 52.518 52.518 52.931 -0.413 RESID 103 (D): CB 41.524 41.524 42.605 -1.081 RESID 103 (D): H 7.915 7.915 7.690 0.225 RESID 104 (N): N 116.584 116.584 119.526 -2.942 RESID 104 (N): HA 4.268 4.268 4.356 -0.088 RESID 104 (N): CA 51.699 51.699 53.608 -1.909 RESID 104 (N): CB 35.783 35.783 37.721 -1.938 RESID 104 (N): H 7.930 7.930 8.585 -0.655 RESID 105 (S): N 113.212 113.212 112.386 0.826 RESID 105 (S): HA 5.201 5.201 5.158 0.043 RESID 105 (S): CA 57.800 57.800 56.958 0.842 RESID 105 (S): CB 66.764 66.764 65.936 0.827 RESID 105 (S): H 7.787 7.787 7.637 0.150 RESID 106 (I): N 116.188 116.188 124.142 -7.954 RESID 106 (I): HA 4.929 4.929 4.285 0.644 RESID 106 (I): CA 57.011 57.011 60.640 -3.629 RESID 106 (I): CB 42.277 42.277 39.845 2.432 RESID 106 (I): H 8.896 8.896 8.117 0.779 RESID 107 (Q): N 122.090 122.090 123.172 -1.082 RESID 107 (Q): HA 4.264 4.264 4.651 -0.387 RESID 107 (Q): CA 55.521 55.521 54.804 0.717 RESID 107 (Q): CB 33.421 33.421 32.768 0.653 RESID 107 (Q): H 7.300 7.300 8.270 -0.970 RESID 108 (I): N 125.164 125.164 123.955 1.209 RESID 108 (I): HA 4.322 4.322 4.642 -0.320 RESID 108 (I): CA 60.122 60.122 60.022 0.100 RESID 108 (I): CB 41.073 41.073 41.874 -0.801 RESID 108 (I): H 8.609 8.609 8.720 -0.111 RESID 109 (K): N 122.025 122.025 119.725 2.300 RESID 109 (K): HA 5.194 5.194 4.879 0.315 RESID 109 (K): CA 54.037 54.037 54.947 -0.910 RESID 109 (K): CB 36.354 36.354 36.761 -0.407 RESID 109 (K): H 8.217 8.217 8.750 -0.533 RESID 110 (A): N 120.594 120.594 120.913 -0.319 RESID 110 (A): HA 5.240 5.240 4.529 0.711 RESID 110 (A): CA 51.612 51.612 51.077 0.535 RESID 110 (A): CB 23.576 23.576 22.860 0.716 RESID 110 (A): H 8.799 8.799 8.851 -0.052 RESID 111 (L): N 121.646 121.646 119.978 1.668 RESID 111 (L): HA 3.512 3.512 4.029 -0.517 RESID 111 (L): CA 55.346 55.346 54.775 0.571 RESID 111 (L): CB 45.286 45.286 43.157 2.129 RESID 111 (L): H 8.338 8.338 7.605 0.733 RESID 112 (S): N 120.259 120.259 122.682 -2.423 RESID 112 (S): HA 4.696 4.696 4.631 0.065 RESID 112 (S): CA 57.812 57.812 59.023 -1.211 RESID 112 (S): CB 63.515 63.515 64.484 -0.968 RESID 112 (S): H 8.781 8.781 8.315 0.466 RESID 113 (S): N 111.196 111.196 115.604 -4.408 RESID 113 (S): HA 4.376 4.376 4.630 -0.254 RESID 113 (S): CA 57.787 57.787 56.656 1.131 RESID 113 (S): CB 64.507 64.507 65.191 -0.684 RESID 113 (S): H 7.714 7.714 7.751 -0.037 RESID 114 (G): N 109.379 109.379 108.844 0.535 RESID 114 (G): CA 47.633 47.633 46.243 1.390 RESID 114 (G): H 8.604 8.604 8.360 0.244 RESID 115 (T): N 114.961 114.961 113.288 1.673 RESID 115 (T): HA 4.197 4.197 3.922 0.275 RESID 115 (T): CA 60.982 60.982 63.023 -2.041 RESID 115 (T): CB 69.092 69.092 68.275 0.817 RESID 115 (T): H 8.563 8.563 8.220 0.343 RESID 116 (T): N 118.347 118.347 116.630 1.717 RESID 116 (T): HA 4.291 4.291 4.557 -0.266 RESID 116 (T): CA 63.325 63.325 61.709 1.616 RESID 116 (T): CB 70.133 70.133 70.294 -0.161 RESID 116 (T): H 8.165 8.165 7.707 0.458 RESID 117 (F): N 124.654 124.654 120.175 4.479 RESID 117 (F): HA 4.750 4.750 4.685 0.065 RESID 117 (F): CA 57.862 57.862 57.567 0.295 RESID 117 (F): CB 41.858 41.858 42.475 -0.617 RESID 117 (F): H 8.743 8.743 8.351 0.392 RESID 118 (V): N 120.346 120.346 124.505 -4.159 RESID 118 (V): HA 4.172 4.172 4.146 0.026 RESID 118 (V): CA 61.661 61.661 61.172 0.489 RESID 118 (V): CB 33.699 33.699 33.284 0.415 RESID 118 (V): H 8.982 8.982 8.776 0.206 RESID 119 (Y): N 122.700 122.700 123.293 -0.593 RESID 119 (Y): HA 4.816 4.816 4.773 0.043 RESID 119 (Y): CA 57.229 57.229 56.390 0.839 RESID 119 (Y): CB 41.474 41.474 41.550 -0.076 RESID 119 (Y): H 8.596 8.596 8.327 0.269 RESID 120 (S): N 115.100 115.100 117.737 -2.637 RESID 120 (S): HA 4.787 4.787 4.500 0.287 RESID 120 (S): CA 58.372 58.372 57.604 0.768 RESID 120 (S): CB 65.952 65.952 65.376 0.576 RESID 120 (S): H 8.896 8.896 8.787 0.109 RESID 121 (Q): N 120.667 120.667 119.380 1.287 RESID 121 (Q): HA 4.477 4.477 4.318 0.159 RESID 121 (Q): CA 55.807 55.807 55.777 0.030 RESID 121 (Q): CB 29.004 29.004 29.507 -0.503 RESID 121 (Q): H 9.890 9.890 8.409 1.481 RESID 122 (K): N 124.483 124.483 121.205 3.278 RESID 122 (K): HA 4.689 4.689 4.933 -0.244 RESID 122 (K): CA 55.656 55.656 55.334 0.322 RESID 122 (K): CB 33.583 33.583 34.184 -0.601 RESID 122 (K): H 8.490 8.490 8.402 0.088 RESID 123 (I): N 125.688 125.688 124.817 0.871 RESID 123 (I): HA 4.537 4.537 4.618 -0.081 RESID 123 (I): CA 57.407 57.407 59.401 -1.994 RESID 123 (I): CB 38.308 38.308 39.425 -1.117 RESID 123 (I): H 8.619 8.619 8.039 0.581 RESID 124 (D): N 126.406 126.406 128.408 -2.002 RESID 124 (D): HA 4.981 4.981 5.043 -0.062 RESID 124 (D): CA 54.125 54.125 55.111 -0.986 RESID 124 (D): CB 43.230 43.230 41.541 1.690 RESID 124 (D): H 8.478 8.478 8.141 0.337 RESID 125 (F): N 114.803 114.803 122.240 -7.437 RESID 125 (F): HA 5.054 5.054 4.964 0.090 RESID 125 (F): CA 55.698 55.698 55.605 0.093 RESID 125 (F): CB 42.598 42.598 41.644 0.954 RESID 125 (F): H 7.887 7.887 8.701 -0.814 RESID 126 (E): N 118.039 118.039 118.853 -0.814 RESID 126 (E): HA 4.607 4.607 4.396 0.211 RESID 126 (E): CA 54.591 54.591 54.434 0.157 RESID 126 (E): CB 33.121 33.121 33.309 -0.188 RESID 126 (E): H 9.213 9.213 8.768 0.445 RESID 127 (R): N 119.397 119.397 121.537 -2.140 RESID 127 (R): HA 4.955 4.955 4.636 0.319 RESID 127 (R): CA 55.330 55.330 54.808 0.522 RESID 127 (R): CB 34.180 34.180 30.400 3.780 RESID 127 (R): H 8.413 8.413 8.635 -0.222 N HA C CA CB H RESID 3 (E): -2.040 -0.176 ----- 1.159 -0.273 0.511 RESID 4 (A): -1.174 -0.194 ----- -0.019 2.702 -0.501 RESID 5 (L): -1.111 0.307 ----- -1.062 1.334 -0.096 RESID 6 (P): ----- -0.501 ----- 1.223 0.362 ----- RESID 7 (L): -3.045 0.041 ----- 1.016 2.964 -0.217 RESID 8 (Y): -5.772 0.140 ----- 0.058 0.436 -0.008 RESID 9 (Y): 2.787 -0.186 ----- 0.638 0.417 -0.402 RESID 10 (L): -0.949 0.164 ----- 0.404 1.629 -0.476 RESID 11 (Q): -2.940 -0.299 ----- -0.504 1.250 -0.309 RESID 12 (I): 0.820 0.489 ----- 0.561 0.713 0.485 RESID 13 (T): 8.799 0.807 ----- -3.004 0.936 0.711 RESID 14 (G): 3.832 ----- ----- 1.359 ----- 0.130 RESID 15 (I): -0.173 0.118 ----- 0.864 1.926 0.203 RESID 16 (T): -1.979 -0.403 ----- -0.078 -2.322 -0.261 RESID 17 (S): -2.630 0.752 ----- 1.329 0.555 0.596 RESID 18 (D): -2.034 -0.640 ----- -1.478 -1.636 1.562 RESID 19 (G): 3.351 ----- ----- 1.055 ----- -0.623 RESID 20 (N): 1.055 -0.216 ----- 0.412 -3.183 -0.439 RESID 21 (D): -2.932 -0.339 ----- -0.007 0.041 -0.125 RESID 22 (F): -5.599 -0.506 ----- 0.479 0.255 -0.665 RESID 23 (A): -3.791 0.315 ----- -0.446 0.238 -0.797 RESID 24 (W): 5.613 -0.592 ----- 1.083 0.016 0.839 RESID 25 (D): 5.743 0.904 ----- -1.164 3.043 0.534 RESID 26 (N): 8.213 0.752 ----- -0.437 2.195 0.216 RESID 27 (L): -0.023 0.662 ----- -2.089 2.398 0.192 RESID 28 (T): -3.827 0.267 ----- -1.861 1.843 0.047 RESID 29 (S): -4.218 -0.094 ----- -0.622 0.414 -0.131 RESID 30 (S): -4.206 -0.011 ----- 0.755 1.548 -0.296 RESID 31 (Q): 1.957 0.141 ----- -0.178 1.049 0.037 RESID 32 (T): -1.515 -0.041 ----- 0.512 -0.203 0.042 RESID 33 (K): -0.641 0.619 ----- -1.159 -0.805 0.021 RESID 34 (A): 3.099 -0.418 ----- -0.538 -0.706 0.133 RESID 35 (P): ----- -0.071 ----- 1.016 0.373 ----- RESID 36 (N): 0.966 0.351 ----- -0.539 0.599 0.569 RESID 37 (V): 0.393 -0.486 ----- 0.573 0.612 -0.080 RESID 38 (L): -3.906 0.076 ----- -0.861 0.550 0.509 RESID 39 (K): -2.721 0.106 ----- -0.910 0.312 -0.716 RESID 40 (G): 0.455 ----- ----- -0.872 ----- 0.679 RESID 41 (N): -0.954 0.407 ----- 1.714 2.716 0.827 RESID 42 (K): 0.883 0.412 ----- 0.822 4.915 1.423 RESID 43 (L): -3.565 0.012 ----- -0.397 2.101 0.017 RESID 44 (Y): -2.657 0.174 ----- 0.858 0.921 -0.522 RESID 45 (V): -6.100 0.428 ----- -1.861 3.116 0.284 RESID 46 (K): -2.785 1.110 ----- -0.162 4.947 0.290 RESID 47 (A): 2.324 0.950 ----- -1.710 3.956 1.635 RESID 48 (R): -1.442 0.677 ----- -0.346 0.558 0.446 RESID 49 (F): 1.502 -0.320 ----- -0.498 0.152 1.407 RESID 50 (M): -5.534 0.441 ----- 0.403 1.326 -0.127 RESID 51 (G): -0.660 ----- ----- 0.355 ----- -0.648 RESID 52 (Y): -6.606 0.153 ----- -1.894 2.215 -0.188 RESID 53 (T): -5.134 0.013 ----- -1.968 -1.573 -0.629 RESID 54 (K): 0.112 0.125 ----- -0.381 1.118 0.230 RESID 55 (L): -1.874 0.005 ----- 2.620 4.964 0.102 RESID 56 (T): 2.768 0.076 ----- 0.270 -0.717 0.199 RESID 57 (V): -0.124 -0.452 ----- 0.348 -0.586 0.281 RESID 58 (I): 2.028 -0.377 ----- 0.596 1.570 -1.452 RESID 59 (T): 7.551 0.166 ----- 0.725 0.043 0.180 RESID 60 (G): 2.906 ----- ----- -2.272 ----- 1.081 RESID 61 (K): -5.140 -0.356 ----- -0.062 0.489 0.120 RESID 62 (D): 0.184 -0.219 ----- 1.633 0.518 0.134 RESID 63 (G): -2.435 ----- ----- 0.624 ----- 0.596 RESID 64 (K): -2.401 -0.121 ----- 0.437 0.328 -0.430 RESID 65 (N): -6.832 0.031 ----- -1.589 -0.418 -0.284 RESID 66 (L): -1.343 0.222 ----- -1.306 2.216 0.283 RESID 67 (L): -1.371 -0.061 ----- -0.668 0.325 -0.448 RESID 68 (Y): 0.735 -0.269 ----- 2.008 -0.326 -1.036 RESID 69 (N): -5.094 -0.136 ----- -2.705 -2.161 -0.717 RESID 70 (G): -1.995 ----- ----- 0.341 ----- -1.010 RESID 71 (T): -1.793 -0.168 ----- 2.410 -0.287 -0.100 RESID 72 (A): -7.302 0.590 ----- -2.988 3.642 -0.556 RESID 73 (K): -8.036 -0.087 ----- -0.688 0.684 0.247 RESID 74 (M): 1.646 0.016 ----- -0.383 -1.762 0.343 RESID 75 (F): -1.250 -0.069 ----- -0.756 1.342 -0.187 RESID 76 (K): 0.590 -0.159 ----- 1.645 1.219 -0.398 RESID 77 (S): -0.433 -0.163 ----- -0.270 -1.435 -0.085 RESID 78 (D): 5.207 0.299 ----- 0.090 -0.950 0.935 RESID 79 (A): 3.426 -0.957 ----- 2.497 -2.086 0.225 RESID 80 (I): 0.879 -0.446 ----- 0.018 -0.660 -0.306 RESID 81 (L): -1.728 -0.157 ----- 0.199 0.973 -0.175 RESID 82 (G): -1.026 ----- ----- -0.327 ----- 0.294 RESID 83 (Q): 1.783 -0.103 ----- 0.390 0.344 0.096 RESID 84 (N): -0.600 -0.484 ----- 1.167 -2.045 1.189 RESID 85 (K): -9.414 -0.363 ----- 1.312 -0.017 0.126 RESID 86 (V): -3.162 -0.360 ----- 1.572 0.001 -0.682 RESID 87 (V): -4.876 -0.177 ----- 2.139 0.992 -0.379 RESID 88 (I): -0.906 0.518 ----- -1.253 1.966 0.402 RESID 89 (G): 3.287 ----- ----- 1.125 ----- 0.071 RESID 90 (W): -2.709 0.228 ----- 1.485 2.675 1.165 RESID 91 (D): -2.778 0.958 ----- 0.319 2.110 0.774 RESID 92 (K): -3.817 0.659 ----- -0.410 4.918 1.315 RESID 93 (Y): -4.401 0.745 ----- -1.400 0.046 0.071 RESID 94 (F): -0.085 0.596 ----- -0.748 -0.987 1.010 RESID 95 (E): -0.481 -0.488 ----- -0.358 2.664 0.095 RESID 96 (I): -0.497 0.250 ----- -0.943 6.308 0.503 RESID 97 (P): ----- 0.162 ----- 0.063 -1.048 ----- RESID 98 (M): 9.087 -1.066 ----- 4.057 -0.597 -0.030 RESID 99 (D): -4.683 -0.261 ----- 1.107 -1.305 0.286 RESID 100 (A): -3.558 -0.122 ----- 0.337 1.052 -0.745 RESID 101 (L): 0.068 0.174 ----- 0.471 1.858 -0.689 RESID 102 (Q): -1.910 -0.199 ----- 0.189 0.888 0.690 RESID 103 (D): -0.287 -0.369 ----- -0.413 -1.081 0.225 RESID 104 (N): -2.942 -0.088 ----- -1.909 -1.938 -0.655 RESID 105 (S): 0.826 0.043 ----- 0.842 0.827 0.150 RESID 106 (I): -7.954 0.644 ----- -3.629 2.432 0.779 RESID 107 (Q): -1.082 -0.387 ----- 0.717 0.653 -0.970 RESID 108 (I): 1.209 -0.320 ----- 0.100 -0.801 -0.111 RESID 109 (K): 2.300 0.315 ----- -0.910 -0.407 -0.533 RESID 110 (A): -0.319 0.711 ----- 0.535 0.716 -0.052 RESID 111 (L): 1.668 -0.517 ----- 0.571 2.129 0.733 RESID 112 (S): -2.423 0.065 ----- -1.211 -0.968 0.466 RESID 113 (S): -4.408 -0.254 ----- 1.131 -0.684 -0.037 RESID 114 (G): 0.535 ----- ----- 1.390 ----- 0.244 RESID 115 (T): 1.673 0.275 ----- -2.041 0.817 0.343 RESID 116 (T): 1.717 -0.266 ----- 1.616 -0.161 0.458 RESID 117 (F): 4.479 0.065 ----- 0.295 -0.617 0.392 RESID 118 (V): -4.159 0.026 ----- 0.489 0.415 0.206 RESID 119 (Y): -0.593 0.043 ----- 0.839 -0.076 0.269 RESID 120 (S): -2.637 0.287 ----- 0.768 0.576 0.109 RESID 121 (Q): 1.287 0.159 ----- 0.030 -0.503 1.481 RESID 122 (K): 3.278 -0.244 ----- 0.322 -0.601 0.088 RESID 123 (I): 0.871 -0.081 ----- -1.994 -1.117 0.581 RESID 124 (D): -2.002 -0.062 ----- -0.986 1.690 0.337 RESID 125 (F): -7.437 0.090 ----- 0.093 0.954 -0.814 RESID 126 (E): -0.814 0.211 ----- 0.157 -0.188 0.445 RESID 127 (R): -2.140 0.319 ----- 0.522 3.780 -0.222 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 122 Average Difference: 0.918 +/- 3.464 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 116 Average Difference: -0.040 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 126 Average Difference: -0.024 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.816 ppm Count: 116 Average Difference: -0.694 +/- 1.685 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 122 Average Difference: -0.109 +/- 0.586 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.687 -0.462 RESID 2 (A): CA 53.090 53.090 52.660 0.430 RESID 2 (A): CB 19.515 19.515 19.413 0.102 RESID 3 (E): N 118.137 118.137 118.255 -0.118 RESID 3 (E): HA 4.145 4.145 4.489 -0.344 RESID 3 (E): CA 56.998 56.998 55.331 1.667 RESID 3 (E): CB 30.255 30.255 29.970 0.285 RESID 3 (E): H 8.544 8.544 7.764 0.780 RESID 4 (A): N 122.826 122.826 121.519 1.307 RESID 4 (A): HA 4.322 4.322 4.327 -0.005 RESID 4 (A): CA 52.088 52.088 52.734 -0.646 RESID 4 (A): CB 19.640 19.640 18.030 1.610 RESID 4 (A): H 7.966 7.966 8.634 -0.668 RESID 5 (L): N 121.880 121.880 120.163 1.717 RESID 5 (L): HA 4.640 4.640 4.426 0.214 RESID 5 (L): CA 53.103 53.103 53.529 -0.425 RESID 5 (L): CB 42.954 42.954 42.239 0.715 RESID 5 (L): H 7.974 7.974 8.249 -0.275 RESID 6 (P): HA 4.260 4.260 4.657 -0.397 RESID 6 (P): CA 63.103 63.103 62.138 0.965 RESID 6 (P): CB 32.731 32.731 32.310 0.421 RESID 7 (L): N 119.980 119.980 122.883 -2.903 RESID 7 (L): HA 4.277 4.277 4.159 0.118 RESID 7 (L): CA 56.196 56.196 55.512 0.684 RESID 7 (L): CB 44.044 44.044 41.639 2.405 RESID 7 (L): H 7.929 7.929 8.102 -0.173 RESID 8 (Y): N 119.529 119.529 122.724 -3.195 RESID 8 (Y): HA 4.970 4.970 4.909 0.061 RESID 8 (Y): CA 55.908 55.908 55.026 0.882 RESID 8 (Y): CB 39.005 39.005 39.007 -0.002 RESID 8 (Y): H 8.357 8.357 8.436 -0.079 RESID 9 (Y): N 122.356 122.356 120.208 2.148 RESID 9 (Y): HA 4.432 4.432 4.739 -0.307 RESID 9 (Y): CA 58.389 58.389 57.243 1.146 RESID 9 (Y): CB 42.339 42.339 42.112 0.227 RESID 9 (Y): H 7.075 7.075 7.567 -0.492 RESID 10 (L): N 128.807 128.807 126.583 2.224 RESID 10 (L): HA 4.961 4.961 4.452 0.509 RESID 10 (L): CA 54.047 54.047 53.684 0.362 RESID 10 (L): CB 45.521 45.521 44.644 0.877 RESID 10 (L): H 7.798 7.798 7.943 -0.145 RESID 11 (Q): N 121.025 121.025 121.997 -0.972 RESID 11 (Q): HA 4.416 4.416 4.636 -0.220 RESID 11 (Q): CA 54.289 54.289 54.438 -0.149 RESID 11 (Q): CB 34.098 34.098 32.606 1.492 RESID 11 (Q): H 8.008 8.008 8.081 -0.073 RESID 12 (I): N 125.160 125.160 124.154 1.006 RESID 12 (I): HA 4.249 4.249 3.765 0.484 RESID 12 (I): CA 63.553 63.553 61.968 1.585 RESID 12 (I): CB 38.447 38.447 37.582 0.865 RESID 12 (I): H 9.732 9.732 8.793 0.939 RESID 13 (T): N 117.703 117.703 111.512 6.191 RESID 13 (T): HA 4.701 4.701 3.860 0.841 RESID 13 (T): CA 61.698 61.698 65.299 -3.601 RESID 13 (T): CB 69.497 69.497 68.472 1.025 RESID 13 (T): H 9.296 9.296 8.503 0.793 RESID 14 (G): N 110.292 110.292 106.236 4.056 RESID 14 (G): CA 46.544 46.544 44.714 1.830 RESID 14 (G): H 7.996 7.996 8.060 -0.064 RESID 15 (I): N 120.779 120.779 121.088 -0.309 RESID 15 (I): HA 5.676 5.676 5.574 0.102 RESID 15 (I): CA 60.444 60.444 60.000 0.444 RESID 15 (I): CB 44.301 44.301 42.477 1.824 RESID 15 (I): H 9.027 9.027 9.045 -0.018 RESID 16 (T): N 117.111 117.111 119.472 -2.361 RESID 16 (T): HA 4.127 4.127 4.536 -0.409 RESID 16 (T): CA 60.966 60.966 60.767 0.199 RESID 16 (T): CB 67.596 67.596 70.293 -2.697 RESID 16 (T): H 8.638 8.638 9.035 -0.397 RESID 17 (S): N 111.373 111.373 113.900 -2.527 RESID 17 (S): HA 5.502 5.502 4.998 0.504 RESID 17 (S): CA 57.321 57.321 56.449 0.872 RESID 17 (S): CB 66.997 66.997 65.737 1.260 RESID 17 (S): H 8.606 8.606 8.156 0.450 RESID 18 (D): N 119.183 119.183 122.174 -2.991 RESID 18 (D): HA 3.403 3.403 3.956 -0.553 RESID 18 (D): CA 56.382 56.382 55.952 0.430 RESID 18 (D): CB 39.421 39.421 40.432 -1.011 RESID 18 (D): H 9.272 9.272 8.117 1.155 RESID 19 (G): N 108.000 108.000 106.645 1.355 RESID 19 (G): CA 46.455 46.455 44.778 1.677 RESID 19 (G): H 7.880 7.880 7.717 0.163 RESID 20 (N): N 120.069 120.069 119.336 0.733 RESID 20 (N): HA 4.619 4.619 4.811 -0.192 RESID 20 (N): CA 52.236 52.236 51.797 0.439 RESID 20 (N): CB 36.085 36.085 38.976 -2.891 RESID 20 (N): H 6.957 6.957 7.627 -0.670 RESID 21 (D): N 117.270 117.270 119.382 -2.112 RESID 21 (D): HA 4.108 4.108 4.459 -0.351 RESID 21 (D): CA 55.822 55.822 55.472 0.350 RESID 21 (D): CB 39.251 39.251 39.682 -0.431 RESID 21 (D): H 7.859 7.859 8.280 -0.421 RESID 22 (F): N 105.457 105.457 111.409 -5.952 RESID 22 (F): HA 3.230 3.230 3.760 -0.530 RESID 22 (F): CA 59.664 59.664 58.930 0.734 RESID 22 (F): CB 36.228 36.228 35.890 0.338 RESID 22 (F): H 6.915 6.915 7.460 -0.545 RESID 23 (A): N 118.515 118.515 122.217 -3.702 RESID 23 (A): HA 4.434 4.434 4.171 0.263 RESID 23 (A): CA 51.650 51.650 52.030 -0.380 RESID 23 (A): CB 17.963 17.963 17.691 0.272 RESID 23 (A): H 6.692 6.692 7.530 -0.838 RESID 24 (W): N 129.573 129.573 124.005 5.568 RESID 24 (W): HA 3.946 3.946 4.492 -0.546 RESID 24 (W): CA 59.969 59.969 59.052 0.917 RESID 24 (W): CB 29.788 29.788 29.899 -0.111 RESID 24 (W): H 8.660 8.660 7.966 0.694 RESID 25 (D): N 122.318 122.318 116.587 5.731 RESID 25 (D): HA 5.139 5.139 4.215 0.924 RESID 25 (D): CA 54.279 54.279 56.252 -1.973 RESID 25 (D): CB 42.699 42.699 41.202 1.497 RESID 25 (D): H 9.024 9.024 8.279 0.745 RESID 26 (N): N 121.192 121.192 117.120 4.072 RESID 26 (N): HA 5.113 5.113 5.012 0.101 RESID 26 (N): CA 53.635 53.635 52.762 0.873 RESID 26 (N): CB 39.832 39.832 40.146 -0.314 RESID 26 (N): H 8.724 8.724 8.396 0.328 RESID 27 (L): N 120.887 120.887 124.974 -4.087 RESID 27 (L): HA 4.965 4.965 4.464 0.501 RESID 27 (L): CA 53.516 53.516 55.329 -1.813 RESID 27 (L): CB 45.143 45.143 42.610 2.533 RESID 27 (L): H 7.717 7.717 8.119 -0.402 RESID 28 (T): N 111.864 111.864 114.602 -2.738 RESID 28 (T): HA 4.645 4.645 4.486 0.159 RESID 28 (T): CA 60.667 60.667 60.753 -0.086 RESID 28 (T): CB 71.081 71.081 69.605 1.476 RESID 28 (T): H 8.503 8.503 8.143 0.360 RESID 29 (S): N 114.057 114.057 116.557 -2.500 RESID 29 (S): HA 4.145 4.145 4.248 -0.103 RESID 29 (S): CA 61.268 61.268 60.835 0.433 RESID 29 (S): CB 63.402 63.402 63.111 0.291 RESID 29 (S): H 8.632 8.632 8.658 -0.026 RESID 30 (S): N 111.758 111.758 112.367 -0.609 RESID 30 (S): HA 4.438 4.438 4.613 -0.175 RESID 30 (S): CA 58.571 58.571 57.521 1.050 RESID 30 (S): CB 63.762 63.762 63.226 0.536 RESID 30 (S): H 7.840 7.840 7.742 0.098 RESID 31 (Q): N 121.686 121.686 122.182 -0.496 RESID 31 (Q): HA 4.330 4.330 4.121 0.209 RESID 31 (Q): CA 57.007 57.007 57.471 -0.464 RESID 31 (Q): CB 30.579 30.579 29.607 0.972 RESID 31 (Q): H 7.385 7.385 7.521 -0.136 RESID 32 (T): N 110.118 110.118 110.927 -0.809 RESID 32 (T): HA 4.594 4.594 4.777 -0.183 RESID 32 (T): CA 61.696 61.696 61.007 0.689 RESID 32 (T): CB 69.776 69.776 70.567 -0.791 RESID 32 (T): H 8.275 8.275 8.374 -0.099 RESID 33 (K): N 120.068 120.068 120.646 -0.578 RESID 33 (K): HA 5.196 5.196 5.072 0.124 RESID 33 (K): CA 54.138 54.138 54.917 -0.779 RESID 33 (K): CB 35.450 35.450 36.381 -0.931 RESID 33 (K): H 7.418 7.418 7.443 -0.025 RESID 34 (A): N 128.412 128.412 126.356 2.056 RESID 34 (A): HA 4.242 4.242 4.442 -0.200 RESID 34 (A): CA 50.728 50.728 51.694 -0.966 RESID 34 (A): CB 17.487 17.487 17.957 -0.470 RESID 34 (A): H 8.652 8.652 8.714 -0.062 RESID 35 (P): HA 4.249 4.249 4.292 -0.043 RESID 35 (P): CA 64.902 64.902 64.406 0.496 RESID 35 (P): CB 32.737 32.737 32.278 0.459 RESID 36 (N): N 114.604 114.604 113.829 0.775 RESID 36 (N): HA 5.118 5.118 4.839 0.279 RESID 36 (N): CA 51.766 51.766 52.052 -0.286 RESID 36 (N): CB 42.006 42.006 41.968 0.038 RESID 36 (N): H 8.461 8.461 7.844 0.617 RESID 37 (V): N 122.749 122.749 122.062 0.687 RESID 37 (V): HA 3.640 3.640 4.054 -0.414 RESID 37 (V): CA 63.885 63.885 62.587 1.298 RESID 37 (V): CB 32.377 32.377 32.149 0.228 RESID 37 (V): H 8.401 8.401 8.512 -0.111 RESID 38 (L): N 127.355 127.355 130.048 -2.693 RESID 38 (L): HA 4.332 4.332 4.366 -0.034 RESID 38 (L): CA 54.051 54.051 54.223 -0.172 RESID 38 (L): CB 41.542 41.542 39.994 1.548 RESID 38 (L): H 8.614 8.614 8.379 0.235 RESID 39 (K): N 121.057 121.057 124.049 -2.992 RESID 39 (K): HA 4.398 4.398 4.100 0.298 RESID 39 (K): CA 56.150 56.150 57.321 -1.171 RESID 39 (K): CB 33.264 33.264 33.203 0.061 RESID 39 (K): H 7.744 7.744 8.438 -0.694 RESID 40 (G): N 108.549 108.549 109.555 -1.006 RESID 40 (G): CA 44.866 44.866 45.336 -0.470 RESID 40 (G): H 9.081 9.081 8.079 1.002 RESID 41 (N): N 116.858 116.858 118.789 -1.931 RESID 41 (N): HA 5.045 5.045 4.818 0.227 RESID 41 (N): CA 54.501 54.501 53.253 1.248 RESID 41 (N): CB 42.406 42.406 41.571 0.835 RESID 41 (N): H 9.194 9.194 8.728 0.466 RESID 42 (K): N 122.525 122.525 122.634 -0.109 RESID 42 (K): HA 4.536 4.536 4.382 0.154 RESID 42 (K): CA 56.312 56.312 54.688 1.623 RESID 42 (K): CB 36.099 36.099 31.739 4.360 RESID 42 (K): H 9.008 9.008 8.332 0.676 RESID 43 (L): N 123.591 123.591 126.849 -3.258 RESID 43 (L): HA 4.286 4.286 4.301 -0.015 RESID 43 (L): CA 53.263 53.263 53.394 -0.131 RESID 43 (L): CB 45.258 45.258 42.366 2.892 RESID 43 (L): H 8.646 8.646 8.505 0.141 RESID 44 (Y): N 122.012 122.012 126.534 -4.522 RESID 44 (Y): HA 5.817 5.817 5.420 0.397 RESID 44 (Y): CA 56.192 56.192 55.709 0.483 RESID 44 (Y): CB 41.330 41.330 38.824 2.506 RESID 44 (Y): H 8.332 8.332 8.707 -0.375 RESID 45 (V): N 115.435 115.435 123.700 -8.265 RESID 45 (V): HA 5.229 5.229 4.756 0.473 RESID 45 (V): CA 59.920 59.920 61.821 -1.901 RESID 45 (V): CB 37.170 37.170 33.859 3.311 RESID 45 (V): H 8.929 8.929 8.533 0.396 RESID 46 (K): N 125.844 125.844 124.208 1.636 RESID 46 (K): HA 4.860 4.860 4.141 0.719 RESID 46 (K): CA 54.298 54.298 54.640 -0.342 RESID 46 (K): CB 35.443 35.443 32.980 2.463 RESID 46 (K): H 8.572 8.572 8.728 -0.156 RESID 47 (A): N 126.925 126.925 128.344 -1.419 RESID 47 (A): HA 5.251 5.251 4.863 0.388 RESID 47 (A): CA 50.712 50.712 50.506 0.206 RESID 47 (A): CB 23.887 23.887 21.610 2.277 RESID 47 (A): H 9.421 9.421 7.901 1.520 RESID 48 (R): N 122.897 122.897 124.157 -1.260 RESID 48 (R): HA 5.347 5.347 4.364 0.983 RESID 48 (R): CA 55.495 55.495 55.243 0.252 RESID 48 (R): CB 32.687 32.687 30.436 2.251 RESID 48 (R): H 8.971 8.971 7.930 1.041 RESID 49 (F): N 125.947 125.947 128.451 -2.504 RESID 49 (F): HA 5.036 5.036 4.729 0.307 RESID 49 (F): CA 55.820 55.820 56.724 -0.903 RESID 49 (F): CB 41.379 41.379 38.967 2.412 RESID 49 (F): H 9.532 9.532 8.491 1.041 RESID 50 (M): N 117.441 117.441 123.314 -5.873 RESID 50 (M): HA 5.043 5.043 4.546 0.497 RESID 50 (M): CA 54.494 54.494 54.087 0.407 RESID 50 (M): CB 33.356 33.356 30.917 2.439 RESID 50 (M): H 8.463 8.463 8.416 0.047 RESID 51 (G): N 110.428 110.428 112.350 -1.922 RESID 51 (G): CA 44.748 44.748 44.229 0.519 RESID 51 (G): H 7.771 7.771 7.978 -0.207 RESID 52 (Y): N 115.879 115.879 120.527 -4.648 RESID 52 (Y): HA 4.635 4.635 4.631 0.004 RESID 52 (Y): CA 58.678 58.678 60.375 -1.697 RESID 52 (Y): CB 41.034 41.034 39.989 1.046 RESID 52 (Y): H 8.714 8.714 8.702 0.012 RESID 53 (T): N 117.451 117.451 116.894 0.557 RESID 53 (T): HA 4.701 4.701 4.457 0.244 RESID 53 (T): CA 59.819 59.819 61.422 -1.603 RESID 53 (T): CB 70.062 70.062 70.375 -0.313 RESID 53 (T): H 7.561 7.561 8.289 -0.728 RESID 54 (K): N 124.003 124.003 122.597 1.406 RESID 54 (K): HA 4.343 4.343 4.548 -0.205 RESID 54 (K): CA 55.678 55.678 56.007 -0.329 RESID 54 (K): CB 34.155 34.155 32.984 1.171 RESID 54 (K): H 8.531 8.531 8.572 -0.041 RESID 55 (L): N 121.974 121.974 122.580 -0.606 RESID 55 (L): HA 4.519 4.519 4.661 -0.142 RESID 55 (L): CA 56.703 56.703 54.777 1.926 RESID 55 (L): CB 45.182 45.182 42.003 3.179 RESID 55 (L): H 8.099 8.099 7.840 0.259 RESID 56 (T): N 122.441 122.441 117.371 5.070 RESID 56 (T): HA 4.658 4.658 4.842 -0.184 RESID 56 (T): CA 62.633 62.633 62.422 0.211 RESID 56 (T): CB 69.256 69.256 69.960 -0.704 RESID 56 (T): H 7.980 7.980 8.144 -0.164 RESID 57 (V): N 125.097 125.097 123.472 1.625 RESID 57 (V): HA 4.137 4.137 4.560 -0.423 RESID 57 (V): CA 61.399 61.399 61.197 0.202 RESID 57 (V): CB 35.290 35.290 35.654 -0.364 RESID 57 (V): H 9.314 9.314 9.095 0.219 RESID 58 (I): N 123.690 123.690 124.919 -1.229 RESID 58 (I): HA 4.146 4.146 4.530 -0.384 RESID 58 (I): CA 61.340 61.340 60.214 1.126 RESID 58 (I): CB 41.556 41.556 39.773 1.783 RESID 58 (I): H 7.076 7.076 8.497 -1.421 RESID 59 (T): N 124.920 124.920 118.946 5.974 RESID 59 (T): HA 4.302 4.302 4.314 -0.012 RESID 59 (T): CA 64.250 64.250 62.761 1.489 RESID 59 (T): CB 69.107 69.107 68.963 0.144 RESID 59 (T): H 8.981 8.981 8.651 0.330 RESID 60 (G): N 113.283 113.283 109.840 3.443 RESID 60 (G): CA 44.153 44.153 46.099 -1.946 RESID 60 (G): H 8.952 8.952 7.529 1.423 RESID 61 (K): N 119.343 119.343 123.870 -4.527 RESID 61 (K): HA 3.902 3.902 4.154 -0.252 RESID 61 (K): CA 58.796 58.796 59.091 -0.295 RESID 61 (K): CB 33.104 33.104 32.625 0.479 RESID 61 (K): H 8.221 8.221 8.004 0.217 RESID 62 (D): N 116.584 116.584 116.029 0.555 RESID 62 (D): HA 4.346 4.346 4.568 -0.222 RESID 62 (D): CA 55.107 55.107 52.810 2.297 RESID 62 (D): CB 40.311 40.311 39.329 0.982 RESID 62 (D): H 8.664 8.664 8.385 0.279 RESID 63 (G): N 104.314 104.314 107.443 -3.129 RESID 63 (G): CA 46.108 46.108 45.845 0.263 RESID 63 (G): H 8.081 8.081 7.659 0.422 RESID 64 (K): N 118.980 118.980 120.965 -1.985 RESID 64 (K): HA 4.132 4.132 4.061 0.071 RESID 64 (K): CA 56.052 56.052 55.996 0.056 RESID 64 (K): CB 33.457 33.457 32.420 1.037 RESID 64 (K): H 7.218 7.218 7.658 -0.440 RESID 65 (N): N 116.561 116.561 124.370 -7.809 RESID 65 (N): HA 4.775 4.775 4.648 0.127 RESID 65 (N): CA 51.997 51.997 53.684 -1.687 RESID 65 (N): CB 37.931 37.931 38.338 -0.407 RESID 65 (N): H 8.599 8.599 8.999 -0.400 RESID 66 (L): N 125.667 125.667 127.080 -1.413 RESID 66 (L): HA 4.282 4.282 4.076 0.206 RESID 66 (L): CA 56.524 56.524 58.070 -1.546 RESID 66 (L): CB 44.040 44.040 41.710 2.330 RESID 66 (L): H 9.476 9.476 9.157 0.319 RESID 67 (L): N 113.902 113.902 118.023 -4.121 RESID 67 (L): HA 4.409 4.409 4.452 -0.043 RESID 67 (L): CA 56.196 56.196 56.486 -0.290 RESID 67 (L): CB 42.199 42.199 42.127 0.073 RESID 67 (L): H 7.632 7.632 8.126 -0.494 RESID 68 (Y): N 118.205 118.205 117.702 0.503 RESID 68 (Y): HA 4.439 4.439 4.683 -0.244 RESID 68 (Y): CA 59.687 59.687 57.249 2.438 RESID 68 (Y): CB 39.234 39.234 39.600 -0.366 RESID 68 (Y): H 7.273 7.273 8.526 -1.253 RESID 69 (N): N 112.856 112.856 118.654 -5.798 RESID 69 (N): HA 4.672 4.672 4.764 -0.092 RESID 69 (N): CA 52.161 52.161 54.158 -1.997 RESID 69 (N): CB 38.723 38.723 40.005 -1.282 RESID 69 (N): H 7.522 7.522 7.996 -0.474 RESID 70 (G): N 104.336 104.336 105.101 -0.765 RESID 70 (G): CA 46.230 46.230 45.793 0.437 RESID 70 (G): H 7.333 7.333 7.816 -0.483 RESID 71 (T): N 115.586 115.586 117.135 -1.549 RESID 71 (T): HA 3.955 3.955 4.376 -0.421 RESID 71 (T): CA 66.395 66.395 62.490 3.905 RESID 71 (T): CB 68.565 68.565 69.740 -1.175 RESID 71 (T): H 7.985 7.985 8.195 -0.210 RESID 72 (A): N 117.985 117.985 125.859 -7.874 RESID 72 (A): HA 5.192 5.192 4.624 0.568 RESID 72 (A): CA 49.762 49.762 52.478 -2.716 RESID 72 (A): CB 23.334 23.334 19.913 3.421 RESID 72 (A): H 7.621 7.621 7.914 -0.293 RESID 73 (K): N 115.606 115.606 121.648 -6.042 RESID 73 (K): HA 4.664 4.664 4.820 -0.156 RESID 73 (K): CA 55.293 55.293 55.096 0.197 RESID 73 (K): CB 36.902 36.902 35.950 0.952 RESID 73 (K): H 8.527 8.527 8.094 0.433 RESID 74 (M): N 125.163 125.163 117.807 7.356 RESID 74 (M): HA 4.803 4.803 4.870 -0.067 RESID 74 (M): CA 55.137 55.137 55.988 -0.851 RESID 74 (M): CB 32.012 32.012 34.545 -2.533 RESID 74 (M): H 8.980 8.980 8.531 0.449 RESID 75 (F): N 120.436 120.436 115.214 5.222 RESID 75 (F): HA 4.858 4.858 4.878 -0.020 RESID 75 (F): CA 56.473 56.473 57.027 -0.554 RESID 75 (F): CB 41.018 41.018 40.470 0.548 RESID 75 (F): H 8.042 8.042 8.275 -0.233 RESID 76 (K): N 121.509 121.509 122.085 -0.576 RESID 76 (K): HA 4.217 4.217 4.521 -0.304 RESID 76 (K): CA 56.856 56.856 56.262 0.594 RESID 76 (K): CB 35.568 35.568 34.677 0.891 RESID 76 (K): H 6.939 6.939 7.724 -0.785 RESID 77 (S): N 116.975 116.975 119.006 -2.031 RESID 77 (S): HA 5.264 5.264 5.029 0.235 RESID 77 (S): CA 56.777 56.777 57.514 -0.737 RESID 77 (S): CB 65.133 65.133 64.650 0.483 RESID 77 (S): H 8.213 8.213 8.645 -0.432 RESID 78 (D): N 124.581 124.581 124.443 0.138 RESID 78 (D): HA 5.153 5.153 4.804 0.349 RESID 78 (D): CA 53.149 53.149 53.272 -0.123 RESID 78 (D): CB 44.246 44.246 43.374 0.872 RESID 78 (D): H 9.438 9.438 8.216 1.222 RESID 79 (A): N 125.561 125.561 123.320 2.241 RESID 79 (A): HA 3.756 3.756 4.471 -0.715 RESID 79 (A): CA 52.943 52.943 51.509 1.434 RESID 79 (A): CB 19.678 19.678 20.266 -0.588 RESID 79 (A): H 8.612 8.612 8.394 0.218 RESID 80 (I): N 122.366 122.366 123.483 -1.117 RESID 80 (I): HA 3.892 3.892 4.174 -0.282 RESID 80 (I): CA 60.473 60.473 60.203 0.270 RESID 80 (I): CB 38.791 38.791 38.492 0.299 RESID 80 (I): H 8.170 8.170 8.281 -0.111 RESID 81 (L): N 125.532 125.532 126.927 -1.395 RESID 81 (L): HA 4.740 4.740 4.797 -0.057 RESID 81 (L): CA 53.904 53.904 54.200 -0.296 RESID 81 (L): CB 43.881 43.881 42.722 1.159 RESID 81 (L): H 8.322 8.322 8.588 -0.266 RESID 82 (G): N 108.372 108.372 109.409 -1.037 RESID 82 (G): CA 43.830 43.830 45.004 -1.174 RESID 82 (G): H 8.841 8.841 8.710 0.131 RESID 83 (Q): N 120.869 120.869 121.266 -0.397 RESID 83 (Q): HA 4.010 4.010 3.760 0.250 RESID 83 (Q): CA 57.694 57.694 58.489 -0.795 RESID 83 (Q): CB 28.845 28.845 26.483 2.362 RESID 83 (Q): H 8.607 8.607 8.491 0.116 RESID 84 (N): N 115.867 115.867 119.735 -3.868 RESID 84 (N): HA 4.389 4.389 4.562 -0.173 RESID 84 (N): CA 54.010 54.010 53.162 0.848 RESID 84 (N): CB 37.554 37.554 37.630 -0.076 RESID 84 (N): H 8.693 8.693 8.284 0.409 RESID 85 (K): N 108.635 108.635 113.120 -4.485 RESID 85 (K): HA 3.503 3.503 3.824 -0.321 RESID 85 (K): CA 58.260 58.260 57.146 1.114 RESID 85 (K): CB 29.406 29.406 30.746 -1.340 RESID 85 (K): H 8.056 8.056 8.040 0.016 RESID 86 (V): N 116.401 116.401 120.451 -4.050 RESID 86 (V): HA 3.961 3.961 3.973 -0.012 RESID 86 (V): CA 61.851 61.851 62.224 -0.373 RESID 86 (V): CB 33.329 33.329 32.706 0.623 RESID 86 (V): H 6.867 6.867 7.523 -0.656 RESID 87 (V): N 125.522 125.522 129.753 -4.231 RESID 87 (V): HA 3.881 3.881 4.009 -0.128 RESID 87 (V): CA 64.044 64.044 62.473 1.571 RESID 87 (V): CB 31.751 31.751 30.055 1.696 RESID 87 (V): H 8.340 8.340 8.433 -0.093 RESID 88 (I): N 120.175 120.175 119.077 1.098 RESID 88 (I): HA 4.417 4.417 3.961 0.456 RESID 88 (I): CA 61.068 61.068 62.117 -1.049 RESID 88 (I): CB 39.827 39.827 38.252 1.575 RESID 88 (I): H 8.441 8.441 7.584 0.857 RESID 89 (G): N 108.028 108.028 105.171 2.857 RESID 89 (G): CA 46.084 46.084 44.927 1.157 RESID 89 (G): H 7.237 7.237 7.048 0.189 RESID 90 (W): N 115.373 115.373 118.344 -2.971 RESID 90 (W): HA 5.214 5.214 5.242 -0.028 RESID 90 (W): CA 57.922 57.922 56.295 1.627 RESID 90 (W): CB 35.848 35.848 33.386 2.462 RESID 90 (W): H 9.234 9.234 8.408 0.826 RESID 91 (D): N 121.465 121.465 123.730 -2.265 RESID 91 (D): HA 5.721 5.721 5.082 0.639 RESID 91 (D): CA 54.299 54.299 53.346 0.953 RESID 91 (D): CB 42.900 42.900 41.257 1.643 RESID 91 (D): H 9.127 9.127 8.704 0.423 RESID 92 (K): N 120.982 120.982 124.716 -3.734 RESID 92 (K): HA 4.849 4.849 4.560 0.289 RESID 92 (K): CA 55.367 55.367 54.557 0.810 RESID 92 (K): CB 37.035 37.035 31.107 5.928 RESID 92 (K): H 9.374 9.374 8.043 1.331 RESID 93 (Y): N 118.204 118.204 124.271 -6.067 RESID 93 (Y): HA 5.279 5.279 4.614 0.665 RESID 93 (Y): CA 55.940 55.940 58.858 -2.918 RESID 93 (Y): CB 39.898 39.898 39.636 0.262 RESID 93 (Y): H 7.840 7.840 7.815 0.025 RESID 94 (F): N 117.039 117.039 115.695 1.344 RESID 94 (F): HA 5.810 5.810 5.191 0.619 RESID 94 (F): CA 56.340 56.340 56.865 -0.525 RESID 94 (F): CB 43.479 43.479 44.323 -0.844 RESID 94 (F): H 9.448 9.448 8.309 1.139 RESID 95 (E): N 122.322 122.322 121.549 0.773 RESID 95 (E): HA 4.855 4.855 5.242 -0.387 RESID 95 (E): CA 54.866 54.866 55.364 -0.498 RESID 95 (E): CB 33.890 33.890 29.870 4.020 RESID 95 (E): H 9.395 9.395 9.426 -0.031 RESID 96 (I): N 124.779 124.779 124.568 0.211 RESID 96 (I): HA 4.629 4.629 4.335 0.294 RESID 96 (I): CA 58.571 58.571 59.835 -1.264 RESID 96 (I): CB 44.206 44.206 38.169 6.037 RESID 96 (I): H 9.298 9.298 8.407 0.891 RESID 97 (P): HA 4.554 4.554 4.647 -0.093 RESID 97 (P): CA 63.286 63.286 62.518 0.768 RESID 97 (P): CB 31.647 31.647 32.809 -1.162 RESID 98 (M): N 124.284 124.284 119.166 5.118 RESID 98 (M): HA 3.785 3.785 4.167 -0.382 RESID 98 (M): CA 60.531 60.531 58.836 1.695 RESID 98 (M): CB 33.260 33.260 32.964 0.296 RESID 98 (M): H 8.441 8.441 8.459 -0.018 RESID 99 (D): N 113.716 113.716 121.040 -7.324 RESID 99 (D): HA 4.476 4.476 4.202 0.274 RESID 99 (D): CA 55.636 55.636 57.362 -1.726 RESID 99 (D): CB 40.444 40.444 40.811 -0.367 RESID 99 (D): H 8.722 8.722 7.895 0.827 RESID 100 (A): N 117.791 117.791 119.473 -1.682 RESID 100 (A): HA 4.403 4.403 4.285 0.118 RESID 100 (A): CA 52.322 52.322 52.222 0.100 RESID 100 (A): CB 20.921 20.921 18.231 2.690 RESID 100 (A): H 7.428 7.428 8.242 -0.814 RESID 101 (L): N 117.260 117.260 117.765 -0.505 RESID 101 (L): HA 4.441 4.441 4.364 0.077 RESID 101 (L): CA 54.372 54.372 53.686 0.686 RESID 101 (L): CB 43.464 43.464 42.667 0.797 RESID 101 (L): H 7.063 7.063 7.410 -0.347 RESID 102 (Q): N 118.762 118.762 121.561 -2.799 RESID 102 (Q): HA 3.831 3.831 3.967 -0.136 RESID 102 (Q): CA 58.069 58.069 58.339 -0.270 RESID 102 (Q): CB 30.266 30.266 29.133 1.133 RESID 102 (Q): H 9.006 9.006 8.724 0.282 RESID 103 (D): N 115.635 115.635 115.477 0.158 RESID 103 (D): HA 4.389 4.389 4.752 -0.363 RESID 103 (D): CA 52.518 52.518 52.884 -0.366 RESID 103 (D): CB 41.524 41.524 43.152 -1.628 RESID 103 (D): H 7.915 7.915 8.064 -0.149 RESID 104 (N): N 116.584 116.584 119.910 -3.326 RESID 104 (N): HA 4.268 4.268 4.653 -0.385 RESID 104 (N): CA 51.699 51.699 53.261 -1.562 RESID 104 (N): CB 35.783 35.783 37.283 -1.500 RESID 104 (N): H 7.930 7.930 8.594 -0.663 RESID 105 (S): N 113.212 113.212 112.260 0.952 RESID 105 (S): HA 5.201 5.201 4.356 0.845 RESID 105 (S): CA 57.800 57.800 56.551 1.249 RESID 105 (S): CB 66.764 66.764 66.030 0.734 RESID 105 (S): H 7.787 7.787 7.409 0.378 RESID 106 (I): N 116.188 116.188 120.028 -3.840 RESID 106 (I): HA 4.929 4.929 4.499 0.430 RESID 106 (I): CA 57.011 57.011 59.106 -2.095 RESID 106 (I): CB 42.277 42.277 42.126 0.151 RESID 106 (I): H 8.896 8.896 8.690 0.206 RESID 107 (Q): N 122.090 122.090 122.883 -0.793 RESID 107 (Q): HA 4.264 4.264 4.748 -0.484 RESID 107 (Q): CA 55.521 55.521 54.945 0.576 RESID 107 (Q): CB 33.421 33.421 32.600 0.821 RESID 107 (Q): H 7.300 7.300 8.281 -0.981 RESID 108 (I): N 125.164 125.164 121.465 3.699 RESID 108 (I): HA 4.322 4.322 4.734 -0.412 RESID 108 (I): CA 60.122 60.122 59.781 0.342 RESID 108 (I): CB 41.073 41.073 42.978 -1.905 RESID 108 (I): H 8.609 8.609 8.703 -0.094 RESID 109 (K): N 122.025 122.025 119.561 2.464 RESID 109 (K): HA 5.194 5.194 5.579 -0.385 RESID 109 (K): CA 54.037 54.037 54.083 -0.046 RESID 109 (K): CB 36.354 36.354 37.017 -0.663 RESID 109 (K): H 8.217 8.217 8.704 -0.487 RESID 110 (A): N 120.594 120.594 121.612 -1.018 RESID 110 (A): HA 5.240 5.240 5.141 0.099 RESID 110 (A): CA 51.612 51.612 50.506 1.106 RESID 110 (A): CB 23.576 23.576 22.967 0.609 RESID 110 (A): H 8.799 8.799 8.379 0.420 RESID 111 (L): N 121.646 121.646 120.816 0.830 RESID 111 (L): HA 3.512 3.512 4.043 -0.531 RESID 111 (L): CA 55.346 55.346 54.370 0.976 RESID 111 (L): CB 45.286 45.286 41.701 3.585 RESID 111 (L): H 8.338 8.338 7.508 0.830 RESID 112 (S): N 120.259 120.259 122.064 -1.805 RESID 112 (S): HA 4.696 4.696 4.522 0.174 RESID 112 (S): CA 57.812 57.812 59.792 -1.980 RESID 112 (S): CB 63.515 63.515 64.894 -1.379 RESID 112 (S): H 8.781 8.781 8.563 0.218 RESID 113 (S): N 111.196 111.196 112.660 -1.464 RESID 113 (S): HA 4.376 4.376 4.571 -0.195 RESID 113 (S): CA 57.787 57.787 56.763 1.024 RESID 113 (S): CB 64.507 64.507 64.073 0.434 RESID 113 (S): H 7.714 7.714 7.663 0.051 RESID 114 (G): N 109.379 109.379 115.462 -6.083 RESID 114 (G): CA 47.633 47.633 47.445 0.188 RESID 114 (G): H 8.604 8.604 8.798 -0.194 RESID 115 (T): N 114.961 114.961 116.995 -2.034 RESID 115 (T): HA 4.197 4.197 4.586 -0.389 RESID 115 (T): CA 60.982 60.982 61.244 -0.262 RESID 115 (T): CB 69.092 69.092 70.205 -1.113 RESID 115 (T): H 8.563 8.563 8.283 0.280 RESID 116 (T): N 118.347 118.347 120.934 -2.587 RESID 116 (T): HA 4.291 4.291 4.304 -0.013 RESID 116 (T): CA 63.325 63.325 64.174 -0.849 RESID 116 (T): CB 70.133 70.133 69.584 0.549 RESID 116 (T): H 8.165 8.165 8.051 0.114 RESID 117 (F): N 124.654 124.654 127.996 -3.342 RESID 117 (F): HA 4.750 4.750 4.887 -0.137 RESID 117 (F): CA 57.862 57.862 56.874 0.988 RESID 117 (F): CB 41.858 41.858 40.530 1.328 RESID 117 (F): H 8.743 8.743 8.564 0.179 RESID 118 (V): N 120.346 120.346 127.227 -6.881 RESID 118 (V): HA 4.172 4.172 3.779 0.393 RESID 118 (V): CA 61.661 61.661 62.190 -0.529 RESID 118 (V): CB 33.699 33.699 32.353 1.346 RESID 118 (V): H 8.982 8.982 8.655 0.327 RESID 119 (Y): N 122.700 122.700 128.755 -6.055 RESID 119 (Y): HA 4.816 4.816 4.470 0.346 RESID 119 (Y): CA 57.229 57.229 57.942 -0.713 RESID 119 (Y): CB 41.474 41.474 38.018 3.456 RESID 119 (Y): H 8.596 8.596 7.822 0.774 RESID 120 (S): N 115.100 115.100 119.233 -4.133 RESID 120 (S): HA 4.787 4.787 4.315 0.472 RESID 120 (S): CA 58.372 58.372 57.664 0.708 RESID 120 (S): CB 65.952 65.952 64.482 1.470 RESID 120 (S): H 8.896 8.896 8.751 0.145 RESID 121 (Q): N 120.667 120.667 118.781 1.886 RESID 121 (Q): HA 4.477 4.477 4.154 0.324 RESID 121 (Q): CA 55.807 55.807 56.301 -0.494 RESID 121 (Q): CB 29.004 29.004 29.463 -0.459 RESID 121 (Q): H 9.890 9.890 8.310 1.580 RESID 122 (K): N 124.483 124.483 120.537 3.946 RESID 122 (K): HA 4.689 4.689 4.999 -0.310 RESID 122 (K): CA 55.656 55.656 55.208 0.448 RESID 122 (K): CB 33.583 33.583 34.182 -0.599 RESID 122 (K): H 8.490 8.490 8.391 0.099 RESID 123 (I): N 125.688 125.688 126.013 -0.325 RESID 123 (I): HA 4.537 4.537 4.621 -0.084 RESID 123 (I): CA 57.407 57.407 58.556 -1.149 RESID 123 (I): CB 38.308 38.308 38.879 -0.571 RESID 123 (I): H 8.619 8.619 8.445 0.174 RESID 124 (D): N 126.406 126.406 129.113 -2.707 RESID 124 (D): HA 4.981 4.981 4.884 0.097 RESID 124 (D): CA 54.125 54.125 56.650 -2.525 RESID 124 (D): CB 43.230 43.230 42.484 0.746 RESID 124 (D): H 8.478 8.478 8.502 -0.024 RESID 125 (F): N 114.803 114.803 118.132 -3.329 RESID 125 (F): HA 5.054 5.054 4.988 0.066 RESID 125 (F): CA 55.698 55.698 55.582 0.116 RESID 125 (F): CB 42.598 42.598 40.704 1.894 RESID 125 (F): H 7.887 7.887 8.668 -0.781 RESID 126 (E): N 118.039 118.039 119.225 -1.186 RESID 126 (E): HA 4.607 4.607 4.695 -0.088 RESID 126 (E): CA 54.591 54.591 54.939 -0.348 RESID 126 (E): CB 33.121 33.121 32.308 0.813 RESID 126 (E): H 9.213 9.213 8.801 0.412 RESID 127 (R): N 119.397 119.397 121.709 -2.312 RESID 127 (R): HA 4.955 4.955 4.438 0.517 RESID 127 (R): CA 55.330 55.330 54.400 0.930 RESID 127 (R): CB 34.180 34.180 29.512 4.668 RESID 127 (R): H 8.413 8.413 8.729 -0.316 N HA C CA CB H RESID 3 (E): -0.118 -0.344 ----- 1.667 0.285 0.780 RESID 4 (A): 1.307 -0.005 ----- -0.646 1.610 -0.668 RESID 5 (L): 1.717 0.214 ----- -0.425 0.715 -0.275 RESID 6 (P): ----- -0.397 ----- 0.965 0.421 ----- RESID 7 (L): -2.903 0.118 ----- 0.684 2.405 -0.173 RESID 8 (Y): -3.195 0.061 ----- 0.882 -0.002 -0.079 RESID 9 (Y): 2.148 -0.307 ----- 1.146 0.227 -0.492 RESID 10 (L): 2.224 0.509 ----- 0.362 0.877 -0.145 RESID 11 (Q): -0.972 -0.220 ----- -0.149 1.492 -0.073 RESID 12 (I): 1.006 0.484 ----- 1.585 0.865 0.939 RESID 13 (T): 6.191 0.841 ----- -3.601 1.025 0.793 RESID 14 (G): 4.056 ----- ----- 1.830 ----- -0.064 RESID 15 (I): -0.309 0.102 ----- 0.444 1.824 -0.018 RESID 16 (T): -2.361 -0.409 ----- 0.199 -2.697 -0.397 RESID 17 (S): -2.527 0.504 ----- 0.872 1.260 0.450 RESID 18 (D): -2.991 -0.553 ----- 0.430 -1.011 1.155 RESID 19 (G): 1.355 ----- ----- 1.677 ----- 0.163 RESID 20 (N): 0.733 -0.192 ----- 0.439 -2.891 -0.670 RESID 21 (D): -2.112 -0.351 ----- 0.350 -0.431 -0.421 RESID 22 (F): -5.952 -0.530 ----- 0.734 0.338 -0.545 RESID 23 (A): -3.702 0.263 ----- -0.380 0.272 -0.838 RESID 24 (W): 5.568 -0.546 ----- 0.917 -0.111 0.694 RESID 25 (D): 5.731 0.924 ----- -1.973 1.497 0.745 RESID 26 (N): 4.072 0.101 ----- 0.873 -0.314 0.328 RESID 27 (L): -4.087 0.501 ----- -1.813 2.533 -0.402 RESID 28 (T): -2.738 0.159 ----- -0.086 1.476 0.360 RESID 29 (S): -2.500 -0.103 ----- 0.433 0.291 -0.026 RESID 30 (S): -0.609 -0.175 ----- 1.050 0.536 0.098 RESID 31 (Q): -0.496 0.209 ----- -0.464 0.972 -0.136 RESID 32 (T): -0.809 -0.183 ----- 0.689 -0.791 -0.099 RESID 33 (K): -0.578 0.124 ----- -0.779 -0.931 -0.025 RESID 34 (A): 2.056 -0.200 ----- -0.966 -0.470 -0.062 RESID 35 (P): ----- -0.043 ----- 0.496 0.459 ----- RESID 36 (N): 0.775 0.279 ----- -0.286 0.038 0.617 RESID 37 (V): 0.687 -0.414 ----- 1.298 0.228 -0.111 RESID 38 (L): -2.693 -0.034 ----- -0.172 1.548 0.235 RESID 39 (K): -2.992 0.298 ----- -1.171 0.061 -0.694 RESID 40 (G): -1.006 ----- ----- -0.470 ----- 1.002 RESID 41 (N): -1.931 0.227 ----- 1.248 0.835 0.466 RESID 42 (K): -0.109 0.154 ----- 1.623 4.360 0.676 RESID 43 (L): -3.258 -0.015 ----- -0.131 2.892 0.141 RESID 44 (Y): -4.522 0.397 ----- 0.483 2.506 -0.375 RESID 45 (V): -8.265 0.473 ----- -1.901 3.311 0.396 RESID 46 (K): 1.636 0.719 ----- -0.342 2.463 -0.156 RESID 47 (A): -1.419 0.388 ----- 0.206 2.277 1.520 RESID 48 (R): -1.260 0.983 ----- 0.252 2.251 1.041 RESID 49 (F): -2.504 0.307 ----- -0.903 2.412 1.041 RESID 50 (M): -5.873 0.497 ----- 0.407 2.439 0.047 RESID 51 (G): -1.922 ----- ----- 0.519 ----- -0.207 RESID 52 (Y): -4.648 0.004 ----- -1.697 1.046 0.012 RESID 53 (T): 0.557 0.244 ----- -1.603 -0.313 -0.728 RESID 54 (K): 1.406 -0.205 ----- -0.329 1.171 -0.041 RESID 55 (L): -0.606 -0.142 ----- 1.926 3.179 0.259 RESID 56 (T): 5.070 -0.184 ----- 0.211 -0.704 -0.164 RESID 57 (V): 1.625 -0.423 ----- 0.202 -0.364 0.219 RESID 58 (I): -1.229 -0.384 ----- 1.126 1.783 -1.421 RESID 59 (T): 5.974 -0.012 ----- 1.489 0.144 0.330 RESID 60 (G): 3.443 ----- ----- -1.946 ----- 1.423 RESID 61 (K): -4.527 -0.252 ----- -0.295 0.479 0.217 RESID 62 (D): 0.555 -0.222 ----- 2.297 0.982 0.279 RESID 63 (G): -3.129 ----- ----- 0.263 ----- 0.422 RESID 64 (K): -1.985 0.071 ----- 0.056 1.037 -0.440 RESID 65 (N): -7.809 0.127 ----- -1.687 -0.407 -0.400 RESID 66 (L): -1.413 0.206 ----- -1.546 2.330 0.319 RESID 67 (L): -4.121 -0.043 ----- -0.290 0.073 -0.494 RESID 68 (Y): 0.503 -0.244 ----- 2.438 -0.366 -1.253 RESID 69 (N): -5.798 -0.092 ----- -1.997 -1.282 -0.474 RESID 70 (G): -0.765 ----- ----- 0.437 ----- -0.483 RESID 71 (T): -1.549 -0.421 ----- 3.905 -1.175 -0.210 RESID 72 (A): -7.874 0.568 ----- -2.716 3.421 -0.293 RESID 73 (K): -6.042 -0.156 ----- 0.197 0.952 0.433 RESID 74 (M): 7.356 -0.067 ----- -0.851 -2.533 0.449 RESID 75 (F): 5.222 -0.020 ----- -0.554 0.548 -0.233 RESID 76 (K): -0.576 -0.304 ----- 0.594 0.891 -0.785 RESID 77 (S): -2.031 0.235 ----- -0.737 0.483 -0.432 RESID 78 (D): 0.138 0.349 ----- -0.123 0.872 1.222 RESID 79 (A): 2.241 -0.715 ----- 1.434 -0.588 0.218 RESID 80 (I): -1.117 -0.282 ----- 0.270 0.299 -0.111 RESID 81 (L): -1.395 -0.057 ----- -0.296 1.159 -0.266 RESID 82 (G): -1.037 ----- ----- -1.174 ----- 0.131 RESID 83 (Q): -0.397 0.250 ----- -0.795 2.362 0.116 RESID 84 (N): -3.868 -0.173 ----- 0.848 -0.076 0.409 RESID 85 (K): -4.485 -0.321 ----- 1.114 -1.340 0.016 RESID 86 (V): -4.050 -0.012 ----- -0.373 0.623 -0.656 RESID 87 (V): -4.231 -0.128 ----- 1.571 1.696 -0.093 RESID 88 (I): 1.098 0.456 ----- -1.049 1.575 0.857 RESID 89 (G): 2.857 ----- ----- 1.157 ----- 0.189 RESID 90 (W): -2.971 -0.028 ----- 1.627 2.462 0.826 RESID 91 (D): -2.265 0.639 ----- 0.953 1.643 0.423 RESID 92 (K): -3.734 0.289 ----- 0.810 5.928 1.331 RESID 93 (Y): -6.067 0.665 ----- -2.918 0.262 0.025 RESID 94 (F): 1.344 0.619 ----- -0.525 -0.844 1.139 RESID 95 (E): 0.773 -0.387 ----- -0.498 4.020 -0.031 RESID 96 (I): 0.211 0.294 ----- -1.264 6.037 0.891 RESID 97 (P): ----- -0.093 ----- 0.768 -1.162 ----- RESID 98 (M): 5.118 -0.382 ----- 1.695 0.296 -0.018 RESID 99 (D): -7.324 0.274 ----- -1.726 -0.367 0.827 RESID 100 (A): -1.682 0.118 ----- 0.100 2.690 -0.814 RESID 101 (L): -0.505 0.077 ----- 0.686 0.797 -0.347 RESID 102 (Q): -2.799 -0.136 ----- -0.270 1.133 0.282 RESID 103 (D): 0.158 -0.363 ----- -0.366 -1.628 -0.149 RESID 104 (N): -3.326 -0.385 ----- -1.562 -1.500 -0.663 RESID 105 (S): 0.952 0.845 ----- 1.249 0.734 0.378 RESID 106 (I): -3.840 0.430 ----- -2.095 0.151 0.206 RESID 107 (Q): -0.793 -0.484 ----- 0.576 0.821 -0.981 RESID 108 (I): 3.699 -0.412 ----- 0.342 -1.905 -0.094 RESID 109 (K): 2.464 -0.385 ----- -0.046 -0.663 -0.487 RESID 110 (A): -1.018 0.099 ----- 1.106 0.609 0.420 RESID 111 (L): 0.830 -0.531 ----- 0.976 3.585 0.830 RESID 112 (S): -1.805 0.174 ----- -1.980 -1.379 0.218 RESID 113 (S): -1.464 -0.195 ----- 1.024 0.434 0.051 RESID 114 (G): -6.083 ----- ----- 0.188 ----- -0.194 RESID 115 (T): -2.034 -0.389 ----- -0.262 -1.113 0.280 RESID 116 (T): -2.587 -0.013 ----- -0.849 0.549 0.114 RESID 117 (F): -3.342 -0.137 ----- 0.988 1.328 0.179 RESID 118 (V): -6.881 0.393 ----- -0.529 1.346 0.327 RESID 119 (Y): -6.055 0.346 ----- -0.713 3.456 0.774 RESID 120 (S): -4.133 0.472 ----- 0.708 1.470 0.145 RESID 121 (Q): 1.886 0.324 ----- -0.494 -0.459 1.580 RESID 122 (K): 3.946 -0.310 ----- 0.448 -0.599 0.099 RESID 123 (I): -0.325 -0.084 ----- -1.149 -0.571 0.174 RESID 124 (D): -2.707 0.097 ----- -2.525 0.746 -0.024 RESID 125 (F): -3.329 0.066 ----- 0.116 1.894 -0.781 RESID 126 (E): -1.186 -0.088 ----- -0.348 0.813 0.412 RESID 127 (R): -2.312 0.517 ----- 0.930 4.668 -0.316 DATA CS_STAT_INFO N RMS: 3.385 ppm Count: 122 Average Difference: 1.076 +/- 3.222 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 116 Average Difference: -0.034 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 126 Average Difference: -0.041 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.785 ppm Count: 116 Average Difference: -0.803 +/- 1.602 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 122 Average Difference: -0.099 +/- 0.573 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.510 -0.285 RESID 2 (A): CA 53.090 53.090 51.818 1.272 RESID 2 (A): CB 19.515 19.515 18.768 0.747 RESID 3 (E): N 118.137 118.137 122.432 -4.295 RESID 3 (E): HA 4.145 4.145 4.324 -0.179 RESID 3 (E): CA 56.998 56.998 55.730 1.268 RESID 3 (E): CB 30.255 30.255 30.484 -0.229 RESID 3 (E): H 8.544 8.544 7.860 0.684 RESID 4 (A): N 122.826 122.826 124.200 -1.374 RESID 4 (A): HA 4.322 4.322 4.544 -0.222 RESID 4 (A): CA 52.088 52.088 51.728 0.360 RESID 4 (A): CB 19.640 19.640 17.708 1.932 RESID 4 (A): H 7.966 7.966 8.556 -0.590 RESID 5 (L): N 121.880 121.880 122.501 -0.621 RESID 5 (L): HA 4.640 4.640 4.336 0.304 RESID 5 (L): CA 53.103 53.103 54.055 -0.952 RESID 5 (L): CB 42.954 42.954 41.551 1.403 RESID 5 (L): H 7.974 7.974 7.734 0.240 RESID 6 (P): HA 4.260 4.260 4.715 -0.455 RESID 6 (P): CA 63.103 63.103 61.981 1.122 RESID 6 (P): CB 32.731 32.731 32.403 0.328 RESID 7 (L): N 119.980 119.980 122.503 -2.523 RESID 7 (L): HA 4.277 4.277 4.160 0.117 RESID 7 (L): CA 56.196 56.196 55.004 1.192 RESID 7 (L): CB 44.044 44.044 41.501 2.543 RESID 7 (L): H 7.929 7.929 8.034 -0.105 RESID 8 (Y): N 119.529 119.529 123.268 -3.739 RESID 8 (Y): HA 4.970 4.970 4.712 0.258 RESID 8 (Y): CA 55.908 55.908 55.789 0.119 RESID 8 (Y): CB 39.005 39.005 37.781 1.224 RESID 8 (Y): H 8.357 8.357 7.554 0.803 RESID 9 (Y): N 122.356 122.356 119.711 2.645 RESID 9 (Y): HA 4.432 4.432 4.632 -0.200 RESID 9 (Y): CA 58.389 58.389 57.795 0.594 RESID 9 (Y): CB 42.339 42.339 40.630 1.709 RESID 9 (Y): H 7.075 7.075 7.474 -0.399 RESID 10 (L): N 128.807 128.807 128.557 0.250 RESID 10 (L): HA 4.961 4.961 4.402 0.559 RESID 10 (L): CA 54.047 54.047 54.389 -0.342 RESID 10 (L): CB 45.521 45.521 43.998 1.523 RESID 10 (L): H 7.798 7.798 8.136 -0.338 RESID 11 (Q): N 121.025 121.025 123.346 -2.321 RESID 11 (Q): HA 4.416 4.416 4.469 -0.053 RESID 11 (Q): CA 54.289 54.289 55.009 -0.720 RESID 11 (Q): CB 34.098 34.098 32.316 1.782 RESID 11 (Q): H 8.008 8.008 7.971 0.037 RESID 12 (I): N 125.160 125.160 124.991 0.169 RESID 12 (I): HA 4.249 4.249 3.786 0.463 RESID 12 (I): CA 63.553 63.553 62.579 0.974 RESID 12 (I): CB 38.447 38.447 37.336 1.111 RESID 12 (I): H 9.732 9.732 8.856 0.876 RESID 13 (T): N 117.703 117.703 109.595 8.108 RESID 13 (T): HA 4.701 4.701 3.956 0.745 RESID 13 (T): CA 61.698 61.698 65.354 -3.656 RESID 13 (T): CB 69.497 69.497 68.252 1.245 RESID 13 (T): H 9.296 9.296 8.315 0.981 RESID 14 (G): N 110.292 110.292 107.273 3.019 RESID 14 (G): CA 46.544 46.544 44.474 2.070 RESID 14 (G): H 7.996 7.996 8.116 -0.120 RESID 15 (I): N 120.779 120.779 121.558 -0.779 RESID 15 (I): HA 5.676 5.676 5.559 0.117 RESID 15 (I): CA 60.444 60.444 60.033 0.411 RESID 15 (I): CB 44.301 44.301 42.018 2.283 RESID 15 (I): H 9.027 9.027 8.738 0.289 RESID 16 (T): N 117.111 117.111 120.554 -3.443 RESID 16 (T): HA 4.127 4.127 4.584 -0.457 RESID 16 (T): CA 60.966 60.966 60.214 0.752 RESID 16 (T): CB 67.596 67.596 69.808 -2.212 RESID 16 (T): H 8.638 8.638 8.891 -0.253 RESID 17 (S): N 111.373 111.373 113.965 -2.592 RESID 17 (S): HA 5.502 5.502 4.816 0.686 RESID 17 (S): CA 57.321 57.321 56.138 1.183 RESID 17 (S): CB 66.997 66.997 66.637 0.360 RESID 17 (S): H 8.606 8.606 8.051 0.555 RESID 18 (D): N 119.183 119.183 121.550 -2.367 RESID 18 (D): HA 3.403 3.403 4.038 -0.635 RESID 18 (D): CA 56.382 56.382 56.017 0.365 RESID 18 (D): CB 39.421 39.421 40.091 -0.670 RESID 18 (D): H 9.272 9.272 8.212 1.060 RESID 19 (G): N 108.000 108.000 106.077 1.923 RESID 19 (G): CA 46.455 46.455 44.855 1.600 RESID 19 (G): H 7.880 7.880 7.736 0.144 RESID 20 (N): N 120.069 120.069 119.264 0.805 RESID 20 (N): HA 4.619 4.619 4.828 -0.209 RESID 20 (N): CA 52.236 52.236 51.997 0.239 RESID 20 (N): CB 36.085 36.085 38.862 -2.777 RESID 20 (N): H 6.957 6.957 7.510 -0.553 RESID 21 (D): N 117.270 117.270 118.775 -1.505 RESID 21 (D): HA 4.108 4.108 4.486 -0.378 RESID 21 (D): CA 55.822 55.822 55.276 0.546 RESID 21 (D): CB 39.251 39.251 39.901 -0.650 RESID 21 (D): H 7.859 7.859 8.323 -0.464 RESID 22 (F): N 105.457 105.457 112.138 -6.681 RESID 22 (F): HA 3.230 3.230 3.794 -0.564 RESID 22 (F): CA 59.664 59.664 58.781 0.883 RESID 22 (F): CB 36.228 36.228 36.029 0.199 RESID 22 (F): H 6.915 6.915 7.532 -0.617 RESID 23 (A): N 118.515 118.515 122.378 -3.863 RESID 23 (A): HA 4.434 4.434 4.205 0.229 RESID 23 (A): CA 51.650 51.650 52.006 -0.356 RESID 23 (A): CB 17.963 17.963 17.467 0.496 RESID 23 (A): H 6.692 6.692 7.412 -0.720 RESID 24 (W): N 129.573 129.573 125.643 3.930 RESID 24 (W): HA 3.946 3.946 4.439 -0.493 RESID 24 (W): CA 59.969 59.969 58.624 1.345 RESID 24 (W): CB 29.788 29.788 29.797 -0.009 RESID 24 (W): H 8.660 8.660 8.452 0.208 RESID 25 (D): N 122.318 122.318 117.184 5.134 RESID 25 (D): HA 5.139 5.139 4.359 0.780 RESID 25 (D): CA 54.279 54.279 55.078 -0.799 RESID 25 (D): CB 42.699 42.699 39.783 2.916 RESID 25 (D): H 9.024 9.024 8.360 0.664 RESID 26 (N): N 121.192 121.192 118.608 2.584 RESID 26 (N): HA 5.113 5.113 4.701 0.412 RESID 26 (N): CA 53.635 53.635 54.149 -0.514 RESID 26 (N): CB 39.832 39.832 39.026 0.806 RESID 26 (N): H 8.724 8.724 8.358 0.366 RESID 27 (L): N 120.887 120.887 125.214 -4.327 RESID 27 (L): HA 4.965 4.965 4.432 0.533 RESID 27 (L): CA 53.516 53.516 55.116 -1.600 RESID 27 (L): CB 45.143 45.143 42.350 2.793 RESID 27 (L): H 7.717 7.717 8.091 -0.374 RESID 28 (T): N 111.864 111.864 113.434 -1.570 RESID 28 (T): HA 4.645 4.645 4.360 0.285 RESID 28 (T): CA 60.667 60.667 61.920 -1.253 RESID 28 (T): CB 71.081 71.081 69.583 1.498 RESID 28 (T): H 8.503 8.503 8.261 0.242 RESID 29 (S): N 114.057 114.057 117.722 -3.665 RESID 29 (S): HA 4.145 4.145 4.418 -0.273 RESID 29 (S): CA 61.268 61.268 59.947 1.321 RESID 29 (S): CB 63.402 63.402 63.288 0.114 RESID 29 (S): H 8.632 8.632 8.776 -0.144 RESID 30 (S): N 111.758 111.758 114.769 -3.011 RESID 30 (S): HA 4.438 4.438 4.648 -0.210 RESID 30 (S): CA 58.571 58.571 57.536 1.035 RESID 30 (S): CB 63.762 63.762 63.415 0.347 RESID 30 (S): H 7.840 7.840 7.731 0.109 RESID 31 (Q): N 121.686 121.686 122.169 -0.483 RESID 31 (Q): HA 4.330 4.330 4.133 0.197 RESID 31 (Q): CA 57.007 57.007 57.447 -0.440 RESID 31 (Q): CB 30.579 30.579 29.410 1.169 RESID 31 (Q): H 7.385 7.385 7.735 -0.350 RESID 32 (T): N 110.118 110.118 109.482 0.636 RESID 32 (T): HA 4.594 4.594 4.763 -0.169 RESID 32 (T): CA 61.696 61.696 61.324 0.372 RESID 32 (T): CB 69.776 69.776 70.995 -1.219 RESID 32 (T): H 8.275 8.275 8.187 0.088 RESID 33 (K): N 120.068 120.068 121.013 -0.945 RESID 33 (K): HA 5.196 5.196 4.921 0.275 RESID 33 (K): CA 54.138 54.138 54.837 -0.699 RESID 33 (K): CB 35.450 35.450 35.929 -0.479 RESID 33 (K): H 7.418 7.418 7.497 -0.079 RESID 34 (A): N 128.412 128.412 127.351 1.061 RESID 34 (A): HA 4.242 4.242 4.427 -0.185 RESID 34 (A): CA 50.728 50.728 51.406 -0.678 RESID 34 (A): CB 17.487 17.487 18.350 -0.863 RESID 34 (A): H 8.652 8.652 8.747 -0.095 RESID 35 (P): HA 4.249 4.249 4.366 -0.117 RESID 35 (P): CA 64.902 64.902 63.998 0.904 RESID 35 (P): CB 32.737 32.737 32.264 0.473 RESID 36 (N): N 114.604 114.604 114.624 -0.020 RESID 36 (N): HA 5.118 5.118 4.718 0.401 RESID 36 (N): CA 51.766 51.766 51.883 -0.117 RESID 36 (N): CB 42.006 42.006 39.823 2.183 RESID 36 (N): H 8.461 8.461 7.741 0.720 RESID 37 (V): N 122.749 122.749 121.302 1.447 RESID 37 (V): HA 3.640 3.640 4.147 -0.507 RESID 37 (V): CA 63.885 63.885 61.889 1.996 RESID 37 (V): CB 32.377 32.377 32.350 0.027 RESID 37 (V): H 8.401 8.401 8.433 -0.032 RESID 38 (L): N 127.355 127.355 130.286 -2.931 RESID 38 (L): HA 4.332 4.332 4.219 0.113 RESID 38 (L): CA 54.051 54.051 54.596 -0.545 RESID 38 (L): CB 41.542 41.542 39.480 2.062 RESID 38 (L): H 8.614 8.614 8.537 0.077 RESID 39 (K): N 121.057 121.057 124.494 -3.437 RESID 39 (K): HA 4.398 4.398 4.363 0.035 RESID 39 (K): CA 56.150 56.150 56.640 -0.490 RESID 39 (K): CB 33.264 33.264 33.573 -0.309 RESID 39 (K): H 7.744 7.744 8.860 -1.116 RESID 40 (G): N 108.549 108.549 108.738 -0.189 RESID 40 (G): CA 44.866 44.866 45.340 -0.474 RESID 40 (G): H 9.081 9.081 8.769 0.312 RESID 41 (N): N 116.858 116.858 115.199 1.659 RESID 41 (N): HA 5.045 5.045 4.217 0.828 RESID 41 (N): CA 54.501 54.501 54.614 -0.113 RESID 41 (N): CB 42.406 42.406 38.469 3.937 RESID 41 (N): H 9.194 9.194 8.275 0.919 RESID 42 (K): N 122.525 122.525 119.209 3.316 RESID 42 (K): HA 4.536 4.536 4.106 0.430 RESID 42 (K): CA 56.312 56.312 55.734 0.578 RESID 42 (K): CB 36.099 36.099 32.230 3.869 RESID 42 (K): H 9.008 9.008 7.917 1.091 RESID 43 (L): N 123.591 123.591 125.960 -2.369 RESID 43 (L): HA 4.286 4.286 4.286 -0.000 RESID 43 (L): CA 53.263 53.263 53.270 -0.007 RESID 43 (L): CB 45.258 45.258 43.436 1.822 RESID 43 (L): H 8.646 8.646 8.706 -0.060 RESID 44 (Y): N 122.012 122.012 124.836 -2.824 RESID 44 (Y): HA 5.817 5.817 5.336 0.481 RESID 44 (Y): CA 56.192 56.192 56.308 -0.116 RESID 44 (Y): CB 41.330 41.330 38.077 3.253 RESID 44 (Y): H 8.332 8.332 8.834 -0.502 RESID 45 (V): N 115.435 115.435 123.682 -8.247 RESID 45 (V): HA 5.229 5.229 4.547 0.682 RESID 45 (V): CA 59.920 59.920 61.785 -1.865 RESID 45 (V): CB 37.170 37.170 34.111 3.059 RESID 45 (V): H 8.929 8.929 8.292 0.637 RESID 46 (K): N 125.844 125.844 125.423 0.421 RESID 46 (K): HA 4.860 4.860 4.317 0.543 RESID 46 (K): CA 54.298 54.298 54.575 -0.277 RESID 46 (K): CB 35.443 35.443 32.489 2.954 RESID 46 (K): H 8.572 8.572 8.424 0.148 RESID 47 (A): N 126.925 126.925 123.682 3.243 RESID 47 (A): HA 5.251 5.251 4.406 0.845 RESID 47 (A): CA 50.712 50.712 52.573 -1.861 RESID 47 (A): CB 23.887 23.887 19.877 4.011 RESID 47 (A): H 9.421 9.421 8.056 1.365 RESID 48 (R): N 122.897 122.897 123.756 -0.859 RESID 48 (R): HA 5.347 5.347 4.440 0.907 RESID 48 (R): CA 55.495 55.495 55.053 0.442 RESID 48 (R): CB 32.687 32.687 30.573 2.114 RESID 48 (R): H 8.971 8.971 7.929 1.042 RESID 49 (F): N 125.947 125.947 128.281 -2.334 RESID 49 (F): HA 5.036 5.036 4.835 0.201 RESID 49 (F): CA 55.820 55.820 56.442 -0.622 RESID 49 (F): CB 41.379 41.379 39.255 2.124 RESID 49 (F): H 9.532 9.532 8.857 0.675 RESID 50 (M): N 117.441 117.441 124.290 -6.849 RESID 50 (M): HA 5.043 5.043 4.509 0.534 RESID 50 (M): CA 54.494 54.494 54.147 0.347 RESID 50 (M): CB 33.356 33.356 29.787 3.569 RESID 50 (M): H 8.463 8.463 8.505 -0.042 RESID 51 (G): N 110.428 110.428 107.059 3.369 RESID 51 (G): CA 44.748 44.748 44.684 0.064 RESID 51 (G): H 7.771 7.771 7.691 0.080 RESID 52 (Y): N 115.879 115.879 122.062 -6.183 RESID 52 (Y): HA 4.635 4.635 4.633 0.002 RESID 52 (Y): CA 58.678 58.678 60.610 -1.932 RESID 52 (Y): CB 41.034 41.034 38.953 2.080 RESID 52 (Y): H 8.714 8.714 8.919 -0.205 RESID 53 (T): N 117.451 117.451 120.644 -3.193 RESID 53 (T): HA 4.701 4.701 4.688 0.013 RESID 53 (T): CA 59.819 59.819 61.492 -1.673 RESID 53 (T): CB 70.062 70.062 72.073 -2.012 RESID 53 (T): H 7.561 7.561 8.057 -0.496 RESID 54 (K): N 124.003 124.003 120.823 3.180 RESID 54 (K): HA 4.343 4.343 4.416 -0.073 RESID 54 (K): CA 55.678 55.678 56.342 -0.664 RESID 54 (K): CB 34.155 34.155 33.272 0.883 RESID 54 (K): H 8.531 8.531 8.628 -0.097 RESID 55 (L): N 121.974 121.974 122.714 -0.740 RESID 55 (L): HA 4.519 4.519 4.632 -0.113 RESID 55 (L): CA 56.703 56.703 54.408 2.295 RESID 55 (L): CB 45.182 45.182 41.275 3.907 RESID 55 (L): H 8.099 8.099 8.073 0.026 RESID 56 (T): N 122.441 122.441 116.952 5.489 RESID 56 (T): HA 4.658 4.658 4.326 0.332 RESID 56 (T): CA 62.633 62.633 63.553 -0.920 RESID 56 (T): CB 69.256 69.256 69.638 -0.382 RESID 56 (T): H 7.980 7.980 7.808 0.172 RESID 57 (V): N 125.097 125.097 125.300 -0.203 RESID 57 (V): HA 4.137 4.137 4.463 -0.326 RESID 57 (V): CA 61.399 61.399 61.292 0.107 RESID 57 (V): CB 35.290 35.290 36.440 -1.150 RESID 57 (V): H 9.314 9.314 9.149 0.165 RESID 58 (I): N 123.690 123.690 121.927 1.763 RESID 58 (I): HA 4.146 4.146 4.398 -0.252 RESID 58 (I): CA 61.340 61.340 60.871 0.469 RESID 58 (I): CB 41.556 41.556 39.688 1.868 RESID 58 (I): H 7.076 7.076 8.421 -1.345 RESID 59 (T): N 124.920 124.920 121.202 3.718 RESID 59 (T): HA 4.302 4.302 4.125 0.177 RESID 59 (T): CA 64.250 64.250 65.075 -0.825 RESID 59 (T): CB 69.107 69.107 69.323 -0.216 RESID 59 (T): H 8.981 8.981 8.720 0.261 RESID 60 (G): N 113.283 113.283 106.406 6.877 RESID 60 (G): CA 44.153 44.153 44.979 -0.826 RESID 60 (G): H 8.952 8.952 7.453 1.499 RESID 61 (K): N 119.343 119.343 121.330 -1.987 RESID 61 (K): HA 3.902 3.902 3.944 -0.042 RESID 61 (K): CA 58.796 58.796 59.070 -0.274 RESID 61 (K): CB 33.104 33.104 32.452 0.652 RESID 61 (K): H 8.221 8.221 8.382 -0.161 RESID 62 (D): N 116.584 116.584 116.709 -0.125 RESID 62 (D): HA 4.346 4.346 4.457 -0.111 RESID 62 (D): CA 55.107 55.107 55.364 -0.258 RESID 62 (D): CB 40.311 40.311 41.237 -0.926 RESID 62 (D): H 8.664 8.664 8.195 0.469 RESID 63 (G): N 104.314 104.314 105.765 -1.451 RESID 63 (G): CA 46.108 46.108 45.613 0.495 RESID 63 (G): H 8.081 8.081 7.777 0.304 RESID 64 (K): N 118.980 118.980 119.746 -0.766 RESID 64 (K): HA 4.132 4.132 4.375 -0.243 RESID 64 (K): CA 56.052 56.052 54.462 1.591 RESID 64 (K): CB 33.457 33.457 32.732 0.725 RESID 64 (K): H 7.218 7.218 7.526 -0.308 RESID 65 (N): N 116.561 116.561 117.717 -1.156 RESID 65 (N): HA 4.775 4.775 4.571 0.204 RESID 65 (N): CA 51.997 51.997 53.182 -1.185 RESID 65 (N): CB 37.931 37.931 38.334 -0.403 RESID 65 (N): H 8.599 8.599 8.109 0.490 RESID 66 (L): N 125.667 125.667 121.745 3.922 RESID 66 (L): HA 4.282 4.282 4.193 0.089 RESID 66 (L): CA 56.524 56.524 58.164 -1.640 RESID 66 (L): CB 44.040 44.040 41.723 2.317 RESID 66 (L): H 9.476 9.476 8.418 1.058 RESID 67 (L): N 113.902 113.902 115.454 -1.552 RESID 67 (L): HA 4.409 4.409 4.479 -0.070 RESID 67 (L): CA 56.196 56.196 56.992 -0.796 RESID 67 (L): CB 42.199 42.199 41.755 0.444 RESID 67 (L): H 7.632 7.632 8.134 -0.502 RESID 68 (Y): N 118.205 118.205 118.035 0.170 RESID 68 (Y): HA 4.439 4.439 4.687 -0.248 RESID 68 (Y): CA 59.687 59.687 57.189 2.498 RESID 68 (Y): CB 39.234 39.234 39.577 -0.343 RESID 68 (Y): H 7.273 7.273 8.535 -1.262 RESID 69 (N): N 112.856 112.856 118.939 -6.083 RESID 69 (N): HA 4.672 4.672 4.380 0.292 RESID 69 (N): CA 52.161 52.161 55.128 -2.967 RESID 69 (N): CB 38.723 38.723 39.589 -0.866 RESID 69 (N): H 7.522 7.522 7.994 -0.472 RESID 70 (G): N 104.336 104.336 105.007 -0.671 RESID 70 (G): CA 46.230 46.230 45.477 0.753 RESID 70 (G): H 7.333 7.333 8.244 -0.911 RESID 71 (T): N 115.586 115.586 116.209 -0.623 RESID 71 (T): HA 3.955 3.955 4.140 -0.185 RESID 71 (T): CA 66.395 66.395 64.291 2.104 RESID 71 (T): CB 68.565 68.565 69.010 -0.445 RESID 71 (T): H 7.985 7.985 8.111 -0.126 RESID 72 (A): N 117.985 117.985 124.732 -6.747 RESID 72 (A): HA 5.192 5.192 4.762 0.430 RESID 72 (A): CA 49.762 49.762 51.426 -1.664 RESID 72 (A): CB 23.334 23.334 20.219 3.115 RESID 72 (A): H 7.621 7.621 7.544 0.077 RESID 73 (K): N 115.606 115.606 122.108 -6.502 RESID 73 (K): HA 4.664 4.664 4.760 -0.096 RESID 73 (K): CA 55.293 55.293 54.792 0.501 RESID 73 (K): CB 36.902 36.902 35.899 1.003 RESID 73 (K): H 8.527 8.527 8.223 0.304 RESID 74 (M): N 125.163 125.163 119.244 5.919 RESID 74 (M): HA 4.803 4.803 5.113 -0.310 RESID 74 (M): CA 55.137 55.137 56.564 -1.427 RESID 74 (M): CB 32.012 32.012 33.482 -1.470 RESID 74 (M): H 8.980 8.980 8.741 0.239 RESID 75 (F): N 120.436 120.436 118.958 1.478 RESID 75 (F): HA 4.858 4.858 4.933 -0.075 RESID 75 (F): CA 56.473 56.473 57.301 -0.828 RESID 75 (F): CB 41.018 41.018 40.052 0.966 RESID 75 (F): H 8.042 8.042 8.407 -0.365 RESID 76 (K): N 121.509 121.509 120.542 0.967 RESID 76 (K): HA 4.217 4.217 4.343 -0.126 RESID 76 (K): CA 56.856 56.856 55.593 1.263 RESID 76 (K): CB 35.568 35.568 34.387 1.181 RESID 76 (K): H 6.939 6.939 7.359 -0.420 RESID 77 (S): N 116.975 116.975 118.250 -1.275 RESID 77 (S): HA 5.264 5.264 5.246 0.018 RESID 77 (S): CA 56.777 56.777 57.692 -0.915 RESID 77 (S): CB 65.133 65.133 64.540 0.593 RESID 77 (S): H 8.213 8.213 8.458 -0.245 RESID 78 (D): N 124.581 124.581 124.025 0.556 RESID 78 (D): HA 5.153 5.153 4.846 0.307 RESID 78 (D): CA 53.149 53.149 53.020 0.129 RESID 78 (D): CB 44.246 44.246 44.024 0.222 RESID 78 (D): H 9.438 9.438 8.697 0.741 RESID 79 (A): N 125.561 125.561 123.940 1.621 RESID 79 (A): HA 3.756 3.756 4.744 -0.988 RESID 79 (A): CA 52.943 52.943 50.761 2.183 RESID 79 (A): CB 19.678 19.678 20.308 -0.630 RESID 79 (A): H 8.612 8.612 8.526 0.086 RESID 80 (I): N 122.366 122.366 126.226 -3.860 RESID 80 (I): HA 3.892 3.892 4.042 -0.150 RESID 80 (I): CA 60.473 60.473 61.221 -0.748 RESID 80 (I): CB 38.791 38.791 37.463 1.328 RESID 80 (I): H 8.170 8.170 8.201 -0.031 RESID 81 (L): N 125.532 125.532 127.444 -1.912 RESID 81 (L): HA 4.740 4.740 4.650 0.090 RESID 81 (L): CA 53.904 53.904 54.536 -0.632 RESID 81 (L): CB 43.881 43.881 42.485 1.396 RESID 81 (L): H 8.322 8.322 7.877 0.445 RESID 82 (G): N 108.372 108.372 108.835 -0.463 RESID 82 (G): CA 43.830 43.830 44.904 -1.074 RESID 82 (G): H 8.841 8.841 8.809 0.032 RESID 83 (Q): N 120.869 120.869 121.103 -0.234 RESID 83 (Q): HA 4.010 4.010 3.789 0.221 RESID 83 (Q): CA 57.694 57.694 58.423 -0.730 RESID 83 (Q): CB 28.845 28.845 27.492 1.353 RESID 83 (Q): H 8.607 8.607 8.174 0.433 RESID 84 (N): N 115.867 115.867 120.136 -4.269 RESID 84 (N): HA 4.389 4.389 4.710 -0.321 RESID 84 (N): CA 54.010 54.010 53.117 0.893 RESID 84 (N): CB 37.554 37.554 38.157 -0.603 RESID 84 (N): H 8.693 8.693 8.319 0.374 RESID 85 (K): N 108.635 108.635 115.064 -6.429 RESID 85 (K): HA 3.503 3.503 3.843 -0.340 RESID 85 (K): CA 58.260 58.260 56.923 1.337 RESID 85 (K): CB 29.406 29.406 30.652 -1.246 RESID 85 (K): H 8.056 8.056 7.949 0.107 RESID 86 (V): N 116.401 116.401 119.541 -3.140 RESID 86 (V): HA 3.961 3.961 4.030 -0.069 RESID 86 (V): CA 61.851 61.851 61.659 0.192 RESID 86 (V): CB 33.329 33.329 32.759 0.570 RESID 86 (V): H 6.867 6.867 7.385 -0.518 RESID 87 (V): N 125.522 125.522 129.751 -4.229 RESID 87 (V): HA 3.881 3.881 3.945 -0.064 RESID 87 (V): CA 64.044 64.044 62.386 1.659 RESID 87 (V): CB 31.751 31.751 31.004 0.747 RESID 87 (V): H 8.340 8.340 8.684 -0.344 RESID 88 (I): N 120.175 120.175 122.314 -2.139 RESID 88 (I): HA 4.417 4.417 4.189 0.228 RESID 88 (I): CA 61.068 61.068 61.525 -0.457 RESID 88 (I): CB 39.827 39.827 38.077 1.750 RESID 88 (I): H 8.441 8.441 7.519 0.922 RESID 89 (G): N 108.028 108.028 106.084 1.944 RESID 89 (G): CA 46.084 46.084 45.067 1.017 RESID 89 (G): H 7.237 7.237 7.175 0.062 RESID 90 (W): N 115.373 115.373 117.924 -2.551 RESID 90 (W): HA 5.214 5.214 5.092 0.122 RESID 90 (W): CA 57.922 57.922 56.275 1.647 RESID 90 (W): CB 35.848 35.848 33.703 2.145 RESID 90 (W): H 9.234 9.234 8.425 0.809 RESID 91 (D): N 121.465 121.465 123.610 -2.145 RESID 91 (D): HA 5.721 5.721 4.889 0.832 RESID 91 (D): CA 54.299 54.299 53.361 0.938 RESID 91 (D): CB 42.900 42.900 40.240 2.660 RESID 91 (D): H 9.127 9.127 8.506 0.621 RESID 92 (K): N 120.982 120.982 124.175 -3.193 RESID 92 (K): HA 4.849 4.849 4.229 0.620 RESID 92 (K): CA 55.367 55.367 54.867 0.500 RESID 92 (K): CB 37.035 37.035 30.918 6.117 RESID 92 (K): H 9.374 9.374 8.132 1.242 RESID 93 (Y): N 118.204 118.204 123.128 -4.924 RESID 93 (Y): HA 5.279 5.279 4.744 0.535 RESID 93 (Y): CA 55.940 55.940 57.691 -1.751 RESID 93 (Y): CB 39.898 39.898 39.567 0.331 RESID 93 (Y): H 7.840 7.840 7.789 0.051 RESID 94 (F): N 117.039 117.039 117.661 -0.622 RESID 94 (F): HA 5.810 5.810 5.430 0.380 RESID 94 (F): CA 56.340 56.340 56.934 -0.594 RESID 94 (F): CB 43.479 43.479 44.154 -0.675 RESID 94 (F): H 9.448 9.448 8.411 1.037 RESID 95 (E): N 122.322 122.322 122.501 -0.179 RESID 95 (E): HA 4.855 4.855 4.987 -0.132 RESID 95 (E): CA 54.866 54.866 55.026 -0.160 RESID 95 (E): CB 33.890 33.890 30.461 3.429 RESID 95 (E): H 9.395 9.395 9.035 0.360 RESID 96 (I): N 124.779 124.779 123.864 0.915 RESID 96 (I): HA 4.629 4.629 4.399 0.230 RESID 96 (I): CA 58.571 58.571 59.238 -0.667 RESID 96 (I): CB 44.206 44.206 37.797 6.409 RESID 96 (I): H 9.298 9.298 8.263 1.035 RESID 97 (P): HA 4.554 4.554 4.654 -0.100 RESID 97 (P): CA 63.286 63.286 62.715 0.571 RESID 97 (P): CB 31.647 31.647 32.565 -0.918 RESID 98 (M): N 124.284 124.284 117.258 7.026 RESID 98 (M): HA 3.785 3.785 4.565 -0.780 RESID 98 (M): CA 60.531 60.531 58.919 1.612 RESID 98 (M): CB 33.260 33.260 33.126 0.134 RESID 98 (M): H 8.441 8.441 8.325 0.116 RESID 99 (D): N 113.716 113.716 121.026 -7.310 RESID 99 (D): HA 4.476 4.476 4.440 0.036 RESID 99 (D): CA 55.636 55.636 56.949 -1.313 RESID 99 (D): CB 40.444 40.444 40.399 0.045 RESID 99 (D): H 8.722 8.722 8.218 0.504 RESID 100 (A): N 117.791 117.791 121.521 -3.730 RESID 100 (A): HA 4.403 4.403 4.358 0.045 RESID 100 (A): CA 52.322 52.322 51.860 0.462 RESID 100 (A): CB 20.921 20.921 18.174 2.747 RESID 100 (A): H 7.428 7.428 8.393 -0.965 RESID 101 (L): N 117.260 117.260 119.111 -1.851 RESID 101 (L): HA 4.441 4.441 4.295 0.146 RESID 101 (L): CA 54.372 54.372 54.491 -0.119 RESID 101 (L): CB 43.464 43.464 42.499 0.965 RESID 101 (L): H 7.063 7.063 7.526 -0.463 RESID 102 (Q): N 118.762 118.762 119.232 -0.470 RESID 102 (Q): HA 3.831 3.831 4.191 -0.360 RESID 102 (Q): CA 58.069 58.069 57.740 0.329 RESID 102 (Q): CB 30.266 30.266 29.433 0.833 RESID 102 (Q): H 9.006 9.006 8.577 0.429 RESID 103 (D): N 115.635 115.635 116.843 -1.208 RESID 103 (D): HA 4.389 4.389 4.817 -0.428 RESID 103 (D): CA 52.518 52.518 52.640 -0.122 RESID 103 (D): CB 41.524 41.524 42.826 -1.302 RESID 103 (D): H 7.915 7.915 7.847 0.068 RESID 104 (N): N 116.584 116.584 117.618 -1.034 RESID 104 (N): HA 4.268 4.268 4.372 -0.104 RESID 104 (N): CA 51.699 51.699 53.861 -2.162 RESID 104 (N): CB 35.783 35.783 38.684 -2.901 RESID 104 (N): H 7.930 7.930 8.547 -0.617 RESID 105 (S): N 113.212 113.212 113.803 -0.591 RESID 105 (S): HA 5.201 5.201 5.040 0.161 RESID 105 (S): CA 57.800 57.800 57.431 0.369 RESID 105 (S): CB 66.764 66.764 65.247 1.517 RESID 105 (S): H 7.787 7.787 7.505 0.282 RESID 106 (I): N 116.188 116.188 122.511 -6.323 RESID 106 (I): HA 4.929 4.929 4.464 0.465 RESID 106 (I): CA 57.011 57.011 59.274 -2.263 RESID 106 (I): CB 42.277 42.277 40.310 1.967 RESID 106 (I): H 8.896 8.896 8.984 -0.088 RESID 107 (Q): N 122.090 122.090 125.665 -3.575 RESID 107 (Q): HA 4.264 4.264 4.787 -0.523 RESID 107 (Q): CA 55.521 55.521 54.841 0.680 RESID 107 (Q): CB 33.421 33.421 32.874 0.547 RESID 107 (Q): H 7.300 7.300 8.493 -1.193 RESID 108 (I): N 125.164 125.164 125.675 -0.511 RESID 108 (I): HA 4.322 4.322 4.637 -0.315 RESID 108 (I): CA 60.122 60.122 60.145 -0.023 RESID 108 (I): CB 41.073 41.073 41.603 -0.530 RESID 108 (I): H 8.609 8.609 8.967 -0.358 RESID 109 (K): N 122.025 122.025 120.840 1.185 RESID 109 (K): HA 5.194 5.194 5.114 0.080 RESID 109 (K): CA 54.037 54.037 54.517 -0.480 RESID 109 (K): CB 36.354 36.354 36.622 -0.268 RESID 109 (K): H 8.217 8.217 8.501 -0.284 RESID 110 (A): N 120.594 120.594 121.959 -1.365 RESID 110 (A): HA 5.240 5.240 4.415 0.825 RESID 110 (A): CA 51.612 51.612 50.665 0.947 RESID 110 (A): CB 23.576 23.576 22.909 0.667 RESID 110 (A): H 8.799 8.799 8.559 0.240 RESID 111 (L): N 121.646 121.646 120.682 0.964 RESID 111 (L): HA 3.512 3.512 4.244 -0.732 RESID 111 (L): CA 55.346 55.346 54.328 1.018 RESID 111 (L): CB 45.286 45.286 42.744 2.542 RESID 111 (L): H 8.338 8.338 7.675 0.663 RESID 112 (S): N 120.259 120.259 120.814 -0.555 RESID 112 (S): HA 4.696 4.696 4.631 0.065 RESID 112 (S): CA 57.812 57.812 57.875 -0.063 RESID 112 (S): CB 63.515 63.515 64.653 -1.138 RESID 112 (S): H 8.781 8.781 7.797 0.984 RESID 113 (S): N 111.196 111.196 116.683 -5.487 RESID 113 (S): HA 4.376 4.376 4.626 -0.250 RESID 113 (S): CA 57.787 57.787 56.827 0.960 RESID 113 (S): CB 64.507 64.507 65.027 -0.520 RESID 113 (S): H 7.714 7.714 7.756 -0.042 RESID 114 (G): N 109.379 109.379 108.809 0.570 RESID 114 (G): CA 47.633 47.633 46.965 0.668 RESID 114 (G): H 8.604 8.604 8.479 0.125 RESID 115 (T): N 114.961 114.961 112.120 2.841 RESID 115 (T): HA 4.197 4.197 3.896 0.301 RESID 115 (T): CA 60.982 60.982 63.084 -2.103 RESID 115 (T): CB 69.092 69.092 67.897 1.195 RESID 115 (T): H 8.563 8.563 8.031 0.532 RESID 116 (T): N 118.347 118.347 116.718 1.629 RESID 116 (T): HA 4.291 4.291 4.408 -0.117 RESID 116 (T): CA 63.325 63.325 63.471 -0.146 RESID 116 (T): CB 70.133 70.133 69.950 0.183 RESID 116 (T): H 8.165 8.165 7.583 0.582 RESID 117 (F): N 124.654 124.654 120.867 3.787 RESID 117 (F): HA 4.750 4.750 4.790 -0.040 RESID 117 (F): CA 57.862 57.862 57.518 0.344 RESID 117 (F): CB 41.858 41.858 42.443 -0.585 RESID 117 (F): H 8.743 8.743 8.432 0.311 RESID 118 (V): N 120.346 120.346 125.000 -4.654 RESID 118 (V): HA 4.172 4.172 4.182 -0.010 RESID 118 (V): CA 61.661 61.661 61.783 -0.122 RESID 118 (V): CB 33.699 33.699 32.696 1.003 RESID 118 (V): H 8.982 8.982 8.869 0.113 RESID 119 (Y): N 122.700 122.700 125.004 -2.304 RESID 119 (Y): HA 4.816 4.816 4.799 0.017 RESID 119 (Y): CA 57.229 57.229 56.673 0.555 RESID 119 (Y): CB 41.474 41.474 40.905 0.569 RESID 119 (Y): H 8.596 8.596 8.495 0.101 RESID 120 (S): N 115.100 115.100 118.659 -3.559 RESID 120 (S): HA 4.787 4.787 4.662 0.125 RESID 120 (S): CA 58.372 58.372 57.359 1.013 RESID 120 (S): CB 65.952 65.952 64.975 0.977 RESID 120 (S): H 8.896 8.896 8.892 0.004 RESID 121 (Q): N 120.667 120.667 118.958 1.709 RESID 121 (Q): HA 4.477 4.477 4.216 0.261 RESID 121 (Q): CA 55.807 55.807 55.820 -0.013 RESID 121 (Q): CB 29.004 29.004 29.294 -0.290 RESID 121 (Q): H 9.890 9.890 8.482 1.408 RESID 122 (K): N 124.483 124.483 122.567 1.916 RESID 122 (K): HA 4.689 4.689 5.076 -0.387 RESID 122 (K): CA 55.656 55.656 55.467 0.189 RESID 122 (K): CB 33.583 33.583 33.949 -0.366 RESID 122 (K): H 8.490 8.490 8.411 0.079 RESID 123 (I): N 125.688 125.688 126.865 -1.177 RESID 123 (I): HA 4.537 4.537 4.609 -0.072 RESID 123 (I): CA 57.407 57.407 58.333 -0.925 RESID 123 (I): CB 38.308 38.308 38.440 -0.132 RESID 123 (I): H 8.619 8.619 8.528 0.091 RESID 124 (D): N 126.406 126.406 129.671 -3.265 RESID 124 (D): HA 4.981 4.981 4.709 0.272 RESID 124 (D): CA 54.125 54.125 56.196 -2.071 RESID 124 (D): CB 43.230 43.230 41.492 1.738 RESID 124 (D): H 8.478 8.478 8.261 0.217 RESID 125 (F): N 114.803 114.803 121.523 -6.720 RESID 125 (F): HA 5.054 5.054 5.099 -0.045 RESID 125 (F): CA 55.698 55.698 55.314 0.384 RESID 125 (F): CB 42.598 42.598 42.101 0.497 RESID 125 (F): H 7.887 7.887 8.378 -0.491 RESID 126 (E): N 118.039 118.039 118.049 -0.010 RESID 126 (E): HA 4.607 4.607 4.351 0.256 RESID 126 (E): CA 54.591 54.591 55.080 -0.489 RESID 126 (E): CB 33.121 33.121 33.322 -0.201 RESID 126 (E): H 9.213 9.213 8.611 0.602 RESID 127 (R): N 119.397 119.397 121.813 -2.416 RESID 127 (R): HA 4.955 4.955 4.649 0.306 RESID 127 (R): CA 55.330 55.330 54.743 0.587 RESID 127 (R): CB 34.180 34.180 29.764 4.416 RESID 127 (R): H 8.413 8.413 8.790 -0.378 N HA C CA CB H RESID 3 (E): -4.295 -0.179 ----- 1.268 -0.229 0.684 RESID 4 (A): -1.374 -0.222 ----- 0.360 1.932 -0.590 RESID 5 (L): -0.621 0.304 ----- -0.952 1.403 0.240 RESID 6 (P): ----- -0.455 ----- 1.122 0.328 ----- RESID 7 (L): -2.523 0.117 ----- 1.192 2.543 -0.105 RESID 8 (Y): -3.739 0.258 ----- 0.119 1.224 0.803 RESID 9 (Y): 2.645 -0.200 ----- 0.594 1.709 -0.399 RESID 10 (L): 0.250 0.559 ----- -0.342 1.523 -0.338 RESID 11 (Q): -2.321 -0.053 ----- -0.720 1.782 0.037 RESID 12 (I): 0.169 0.463 ----- 0.974 1.111 0.876 RESID 13 (T): 8.108 0.745 ----- -3.656 1.245 0.981 RESID 14 (G): 3.019 ----- ----- 2.070 ----- -0.120 RESID 15 (I): -0.779 0.117 ----- 0.411 2.283 0.289 RESID 16 (T): -3.443 -0.457 ----- 0.752 -2.212 -0.253 RESID 17 (S): -2.592 0.686 ----- 1.183 0.360 0.555 RESID 18 (D): -2.367 -0.635 ----- 0.365 -0.670 1.060 RESID 19 (G): 1.923 ----- ----- 1.600 ----- 0.144 RESID 20 (N): 0.805 -0.209 ----- 0.239 -2.777 -0.553 RESID 21 (D): -1.505 -0.378 ----- 0.546 -0.650 -0.464 RESID 22 (F): -6.681 -0.564 ----- 0.883 0.199 -0.617 RESID 23 (A): -3.863 0.229 ----- -0.356 0.496 -0.720 RESID 24 (W): 3.930 -0.493 ----- 1.345 -0.009 0.208 RESID 25 (D): 5.134 0.780 ----- -0.799 2.916 0.664 RESID 26 (N): 2.584 0.412 ----- -0.514 0.806 0.366 RESID 27 (L): -4.327 0.533 ----- -1.600 2.793 -0.374 RESID 28 (T): -1.570 0.285 ----- -1.253 1.498 0.242 RESID 29 (S): -3.665 -0.273 ----- 1.321 0.114 -0.144 RESID 30 (S): -3.011 -0.210 ----- 1.035 0.347 0.109 RESID 31 (Q): -0.483 0.197 ----- -0.440 1.169 -0.350 RESID 32 (T): 0.636 -0.169 ----- 0.372 -1.219 0.088 RESID 33 (K): -0.945 0.275 ----- -0.699 -0.479 -0.079 RESID 34 (A): 1.061 -0.185 ----- -0.678 -0.863 -0.095 RESID 35 (P): ----- -0.117 ----- 0.904 0.473 ----- RESID 36 (N): -0.020 0.401 ----- -0.117 2.183 0.720 RESID 37 (V): 1.447 -0.507 ----- 1.996 0.027 -0.032 RESID 38 (L): -2.931 0.113 ----- -0.545 2.062 0.077 RESID 39 (K): -3.437 0.035 ----- -0.490 -0.309 -1.116 RESID 40 (G): -0.189 ----- ----- -0.474 ----- 0.312 RESID 41 (N): 1.659 0.828 ----- -0.113 3.937 0.919 RESID 42 (K): 3.316 0.430 ----- 0.578 3.869 1.091 RESID 43 (L): -2.369 -0.000 ----- -0.007 1.822 -0.060 RESID 44 (Y): -2.824 0.481 ----- -0.116 3.253 -0.502 RESID 45 (V): -8.247 0.682 ----- -1.865 3.059 0.637 RESID 46 (K): 0.421 0.543 ----- -0.277 2.954 0.148 RESID 47 (A): 3.243 0.845 ----- -1.861 4.011 1.365 RESID 48 (R): -0.859 0.907 ----- 0.442 2.114 1.042 RESID 49 (F): -2.334 0.201 ----- -0.622 2.124 0.675 RESID 50 (M): -6.849 0.534 ----- 0.347 3.569 -0.042 RESID 51 (G): 3.369 ----- ----- 0.064 ----- 0.080 RESID 52 (Y): -6.183 0.002 ----- -1.932 2.080 -0.205 RESID 53 (T): -3.193 0.013 ----- -1.673 -2.012 -0.496 RESID 54 (K): 3.180 -0.073 ----- -0.664 0.883 -0.097 RESID 55 (L): -0.740 -0.113 ----- 2.295 3.907 0.026 RESID 56 (T): 5.489 0.332 ----- -0.920 -0.382 0.172 RESID 57 (V): -0.203 -0.326 ----- 0.107 -1.150 0.165 RESID 58 (I): 1.763 -0.252 ----- 0.469 1.868 -1.345 RESID 59 (T): 3.718 0.177 ----- -0.825 -0.216 0.261 RESID 60 (G): 6.877 ----- ----- -0.826 ----- 1.499 RESID 61 (K): -1.987 -0.042 ----- -0.274 0.652 -0.161 RESID 62 (D): -0.125 -0.111 ----- -0.258 -0.926 0.469 RESID 63 (G): -1.451 ----- ----- 0.495 ----- 0.304 RESID 64 (K): -0.766 -0.243 ----- 1.591 0.725 -0.308 RESID 65 (N): -1.156 0.204 ----- -1.185 -0.403 0.490 RESID 66 (L): 3.922 0.089 ----- -1.640 2.317 1.058 RESID 67 (L): -1.552 -0.070 ----- -0.796 0.444 -0.502 RESID 68 (Y): 0.170 -0.248 ----- 2.498 -0.343 -1.262 RESID 69 (N): -6.083 0.292 ----- -2.967 -0.866 -0.472 RESID 70 (G): -0.671 ----- ----- 0.753 ----- -0.911 RESID 71 (T): -0.623 -0.185 ----- 2.104 -0.445 -0.126 RESID 72 (A): -6.747 0.430 ----- -1.664 3.115 0.077 RESID 73 (K): -6.502 -0.096 ----- 0.501 1.003 0.304 RESID 74 (M): 5.919 -0.310 ----- -1.427 -1.470 0.239 RESID 75 (F): 1.478 -0.075 ----- -0.828 0.966 -0.365 RESID 76 (K): 0.967 -0.126 ----- 1.263 1.181 -0.420 RESID 77 (S): -1.275 0.018 ----- -0.915 0.593 -0.245 RESID 78 (D): 0.556 0.307 ----- 0.129 0.222 0.741 RESID 79 (A): 1.621 -0.988 ----- 2.183 -0.630 0.086 RESID 80 (I): -3.860 -0.150 ----- -0.748 1.328 -0.031 RESID 81 (L): -1.912 0.090 ----- -0.632 1.396 0.445 RESID 82 (G): -0.463 ----- ----- -1.074 ----- 0.032 RESID 83 (Q): -0.234 0.221 ----- -0.730 1.353 0.433 RESID 84 (N): -4.269 -0.321 ----- 0.893 -0.603 0.374 RESID 85 (K): -6.429 -0.340 ----- 1.337 -1.246 0.107 RESID 86 (V): -3.140 -0.069 ----- 0.192 0.570 -0.518 RESID 87 (V): -4.229 -0.064 ----- 1.659 0.747 -0.344 RESID 88 (I): -2.139 0.228 ----- -0.457 1.750 0.922 RESID 89 (G): 1.944 ----- ----- 1.017 ----- 0.062 RESID 90 (W): -2.551 0.122 ----- 1.647 2.145 0.809 RESID 91 (D): -2.145 0.832 ----- 0.938 2.660 0.621 RESID 92 (K): -3.193 0.620 ----- 0.500 6.117 1.242 RESID 93 (Y): -4.924 0.535 ----- -1.751 0.331 0.051 RESID 94 (F): -0.622 0.380 ----- -0.594 -0.675 1.037 RESID 95 (E): -0.179 -0.132 ----- -0.160 3.429 0.360 RESID 96 (I): 0.915 0.230 ----- -0.667 6.409 1.035 RESID 97 (P): ----- -0.100 ----- 0.571 -0.918 ----- RESID 98 (M): 7.026 -0.780 ----- 1.612 0.134 0.116 RESID 99 (D): -7.310 0.036 ----- -1.313 0.045 0.504 RESID 100 (A): -3.730 0.045 ----- 0.462 2.747 -0.965 RESID 101 (L): -1.851 0.146 ----- -0.119 0.965 -0.463 RESID 102 (Q): -0.470 -0.360 ----- 0.329 0.833 0.429 RESID 103 (D): -1.208 -0.428 ----- -0.122 -1.302 0.068 RESID 104 (N): -1.034 -0.104 ----- -2.162 -2.901 -0.617 RESID 105 (S): -0.591 0.161 ----- 0.369 1.517 0.282 RESID 106 (I): -6.323 0.465 ----- -2.263 1.967 -0.088 RESID 107 (Q): -3.575 -0.523 ----- 0.680 0.547 -1.193 RESID 108 (I): -0.511 -0.315 ----- -0.023 -0.530 -0.358 RESID 109 (K): 1.185 0.080 ----- -0.480 -0.268 -0.284 RESID 110 (A): -1.365 0.825 ----- 0.947 0.667 0.240 RESID 111 (L): 0.964 -0.732 ----- 1.018 2.542 0.663 RESID 112 (S): -0.555 0.065 ----- -0.063 -1.138 0.984 RESID 113 (S): -5.487 -0.250 ----- 0.960 -0.520 -0.042 RESID 114 (G): 0.570 ----- ----- 0.668 ----- 0.125 RESID 115 (T): 2.841 0.301 ----- -2.103 1.195 0.532 RESID 116 (T): 1.629 -0.117 ----- -0.146 0.183 0.582 RESID 117 (F): 3.787 -0.040 ----- 0.344 -0.585 0.311 RESID 118 (V): -4.654 -0.010 ----- -0.122 1.003 0.113 RESID 119 (Y): -2.304 0.017 ----- 0.555 0.569 0.101 RESID 120 (S): -3.559 0.125 ----- 1.013 0.977 0.004 RESID 121 (Q): 1.709 0.261 ----- -0.013 -0.290 1.408 RESID 122 (K): 1.916 -0.387 ----- 0.189 -0.366 0.079 RESID 123 (I): -1.177 -0.072 ----- -0.925 -0.132 0.091 RESID 124 (D): -3.265 0.272 ----- -2.071 1.738 0.217 RESID 125 (F): -6.720 -0.045 ----- 0.384 0.497 -0.491 RESID 126 (E): -0.010 0.256 ----- -0.489 -0.201 0.602 RESID 127 (R): -2.416 0.306 ----- 0.587 4.416 -0.378 DATA CS_STAT_INFO N RMS: 3.341 ppm Count: 122 Average Difference: 0.934 +/- 3.221 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 116 Average Difference: -0.054 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 126 Average Difference: -0.001 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.875 ppm Count: 116 Average Difference: -0.903 +/- 1.650 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 122 Average Difference: -0.128 +/- 0.569 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.430 -0.205 RESID 2 (A): CA 53.090 53.090 51.932 1.158 RESID 2 (A): CB 19.515 19.515 19.751 -0.236 RESID 3 (E): N 118.137 118.137 120.180 -2.043 RESID 3 (E): HA 4.145 4.145 4.342 -0.197 RESID 3 (E): CA 56.998 56.998 55.941 1.058 RESID 3 (E): CB 30.255 30.255 30.547 -0.292 RESID 3 (E): H 8.544 8.544 8.227 0.317 RESID 4 (A): N 122.826 122.826 124.305 -1.479 RESID 4 (A): HA 4.322 4.322 4.495 -0.173 RESID 4 (A): CA 52.088 52.088 52.218 -0.130 RESID 4 (A): CB 19.640 19.640 17.737 1.903 RESID 4 (A): H 7.966 7.966 8.410 -0.444 RESID 5 (L): N 121.880 121.880 124.787 -2.907 RESID 5 (L): HA 4.640 4.640 4.448 0.192 RESID 5 (L): CA 53.103 53.103 53.746 -0.643 RESID 5 (L): CB 42.954 42.954 41.797 1.157 RESID 5 (L): H 7.974 7.974 7.920 0.054 RESID 6 (P): HA 4.260 4.260 4.885 -0.625 RESID 6 (P): CA 63.103 63.103 61.765 1.338 RESID 6 (P): CB 32.731 32.731 32.395 0.336 RESID 7 (L): N 119.980 119.980 122.256 -2.276 RESID 7 (L): HA 4.277 4.277 4.131 0.146 RESID 7 (L): CA 56.196 56.196 55.500 0.696 RESID 7 (L): CB 44.044 44.044 41.955 2.090 RESID 7 (L): H 7.929 7.929 8.090 -0.161 RESID 8 (Y): N 119.529 119.529 124.579 -5.050 RESID 8 (Y): HA 4.970 4.970 4.877 0.093 RESID 8 (Y): CA 55.908 55.908 56.255 -0.347 RESID 8 (Y): CB 39.005 39.005 38.975 0.030 RESID 8 (Y): H 8.357 8.357 8.561 -0.204 RESID 9 (Y): N 122.356 122.356 120.458 1.898 RESID 9 (Y): HA 4.432 4.432 4.757 -0.325 RESID 9 (Y): CA 58.389 58.389 56.553 1.836 RESID 9 (Y): CB 42.339 42.339 41.795 0.543 RESID 9 (Y): H 7.075 7.075 7.501 -0.426 RESID 10 (L): N 128.807 128.807 124.202 4.605 RESID 10 (L): HA 4.961 4.961 4.384 0.577 RESID 10 (L): CA 54.047 54.047 54.465 -0.417 RESID 10 (L): CB 45.521 45.521 44.669 0.852 RESID 10 (L): H 7.798 7.798 7.859 -0.061 RESID 11 (Q): N 121.025 121.025 122.670 -1.645 RESID 11 (Q): HA 4.416 4.416 4.731 -0.315 RESID 11 (Q): CA 54.289 54.289 54.485 -0.196 RESID 11 (Q): CB 34.098 34.098 32.839 1.260 RESID 11 (Q): H 8.008 8.008 8.216 -0.208 RESID 12 (I): N 125.160 125.160 122.824 2.336 RESID 12 (I): HA 4.249 4.249 3.825 0.424 RESID 12 (I): CA 63.553 63.553 63.348 0.205 RESID 12 (I): CB 38.447 38.447 37.527 0.920 RESID 12 (I): H 9.732 9.732 9.211 0.521 RESID 13 (T): N 117.703 117.703 107.855 9.848 RESID 13 (T): HA 4.701 4.701 3.912 0.789 RESID 13 (T): CA 61.698 61.698 64.837 -3.139 RESID 13 (T): CB 69.497 69.497 67.595 1.902 RESID 13 (T): H 9.296 9.296 8.292 1.004 RESID 14 (G): N 110.292 110.292 107.748 2.544 RESID 14 (G): CA 46.544 46.544 44.528 2.016 RESID 14 (G): H 7.996 7.996 7.839 0.157 RESID 15 (I): N 120.779 120.779 120.570 0.209 RESID 15 (I): HA 5.676 5.676 5.237 0.439 RESID 15 (I): CA 60.444 60.444 60.680 -0.236 RESID 15 (I): CB 44.301 44.301 42.123 2.178 RESID 15 (I): H 9.027 9.027 8.672 0.355 RESID 16 (T): N 117.111 117.111 118.705 -1.594 RESID 16 (T): HA 4.127 4.127 4.560 -0.433 RESID 16 (T): CA 60.966 60.966 60.399 0.567 RESID 16 (T): CB 67.596 67.596 69.571 -1.975 RESID 16 (T): H 8.638 8.638 9.058 -0.420 RESID 17 (S): N 111.373 111.373 112.835 -1.462 RESID 17 (S): HA 5.502 5.502 4.759 0.743 RESID 17 (S): CA 57.321 57.321 56.730 0.591 RESID 17 (S): CB 66.997 66.997 66.367 0.630 RESID 17 (S): H 8.606 8.606 7.895 0.711 RESID 18 (D): N 119.183 119.183 122.453 -3.270 RESID 18 (D): HA 3.403 3.403 4.328 -0.925 RESID 18 (D): CA 56.382 56.382 57.422 -1.040 RESID 18 (D): CB 39.421 39.421 40.814 -1.393 RESID 18 (D): H 9.272 9.272 8.009 1.263 RESID 19 (G): N 108.000 108.000 104.275 3.725 RESID 19 (G): CA 46.455 46.455 45.596 0.860 RESID 19 (G): H 7.880 7.880 7.746 0.134 RESID 20 (N): N 120.069 120.069 117.614 2.455 RESID 20 (N): HA 4.619 4.619 4.806 -0.187 RESID 20 (N): CA 52.236 52.236 52.389 -0.153 RESID 20 (N): CB 36.085 36.085 39.341 -3.256 RESID 20 (N): H 6.957 6.957 7.574 -0.617 RESID 21 (D): N 117.270 117.270 119.877 -2.607 RESID 21 (D): HA 4.108 4.108 4.464 -0.356 RESID 21 (D): CA 55.822 55.822 55.432 0.390 RESID 21 (D): CB 39.251 39.251 39.164 0.087 RESID 21 (D): H 7.859 7.859 7.622 0.237 RESID 22 (F): N 105.457 105.457 111.764 -6.307 RESID 22 (F): HA 3.230 3.230 3.667 -0.437 RESID 22 (F): CA 59.664 59.664 59.189 0.475 RESID 22 (F): CB 36.228 36.228 36.751 -0.522 RESID 22 (F): H 6.915 6.915 7.529 -0.614 RESID 23 (A): N 118.515 118.515 122.444 -3.929 RESID 23 (A): HA 4.434 4.434 4.248 0.186 RESID 23 (A): CA 51.650 51.650 51.925 -0.275 RESID 23 (A): CB 17.963 17.963 17.684 0.279 RESID 23 (A): H 6.692 6.692 7.398 -0.706 RESID 24 (W): N 129.573 129.573 124.996 4.577 RESID 24 (W): HA 3.946 3.946 4.592 -0.646 RESID 24 (W): CA 59.969 59.969 58.350 1.619 RESID 24 (W): CB 29.788 29.788 30.099 -0.311 RESID 24 (W): H 8.660 8.660 8.127 0.533 RESID 25 (D): N 122.318 122.318 117.586 4.732 RESID 25 (D): HA 5.139 5.139 4.266 0.873 RESID 25 (D): CA 54.279 54.279 55.102 -0.823 RESID 25 (D): CB 42.699 42.699 40.197 2.502 RESID 25 (D): H 9.024 9.024 8.309 0.715 RESID 26 (N): N 121.192 121.192 117.904 3.288 RESID 26 (N): HA 5.113 5.113 4.644 0.469 RESID 26 (N): CA 53.635 53.635 54.222 -0.587 RESID 26 (N): CB 39.832 39.832 38.766 1.066 RESID 26 (N): H 8.724 8.724 8.380 0.344 RESID 27 (L): N 120.887 120.887 126.994 -6.107 RESID 27 (L): HA 4.965 4.965 4.486 0.479 RESID 27 (L): CA 53.516 53.516 54.650 -1.134 RESID 27 (L): CB 45.143 45.143 42.058 3.085 RESID 27 (L): H 7.717 7.717 8.347 -0.630 RESID 28 (T): N 111.864 111.864 116.592 -4.728 RESID 28 (T): HA 4.645 4.645 4.310 0.335 RESID 28 (T): CA 60.667 60.667 62.049 -1.382 RESID 28 (T): CB 71.081 71.081 69.534 1.547 RESID 28 (T): H 8.503 8.503 8.233 0.270 RESID 29 (S): N 114.057 114.057 118.606 -4.549 RESID 29 (S): HA 4.145 4.145 4.412 -0.267 RESID 29 (S): CA 61.268 61.268 60.122 1.146 RESID 29 (S): CB 63.402 63.402 63.200 0.202 RESID 29 (S): H 8.632 8.632 8.792 -0.160 RESID 30 (S): N 111.758 111.758 114.598 -2.840 RESID 30 (S): HA 4.438 4.438 4.571 -0.133 RESID 30 (S): CA 58.571 58.571 57.252 1.319 RESID 30 (S): CB 63.762 63.762 63.500 0.262 RESID 30 (S): H 7.840 7.840 7.609 0.231 RESID 31 (Q): N 121.686 121.686 121.163 0.523 RESID 31 (Q): HA 4.330 4.330 4.181 0.149 RESID 31 (Q): CA 57.007 57.007 57.406 -0.399 RESID 31 (Q): CB 30.579 30.579 29.660 0.919 RESID 31 (Q): H 7.385 7.385 7.620 -0.235 RESID 32 (T): N 110.118 110.118 112.040 -1.922 RESID 32 (T): HA 4.594 4.594 4.665 -0.071 RESID 32 (T): CA 61.696 61.696 60.903 0.793 RESID 32 (T): CB 69.776 69.776 70.394 -0.618 RESID 32 (T): H 8.275 8.275 8.395 -0.120 RESID 33 (K): N 120.068 120.068 120.150 -0.082 RESID 33 (K): HA 5.196 5.196 4.901 0.295 RESID 33 (K): CA 54.138 54.138 54.969 -0.831 RESID 33 (K): CB 35.450 35.450 36.079 -0.629 RESID 33 (K): H 7.418 7.418 7.403 0.015 RESID 34 (A): N 128.412 128.412 124.352 4.060 RESID 34 (A): HA 4.242 4.242 4.520 -0.278 RESID 34 (A): CA 50.728 50.728 50.945 -0.217 RESID 34 (A): CB 17.487 17.487 17.934 -0.447 RESID 34 (A): H 8.652 8.652 8.509 0.143 RESID 35 (P): HA 4.249 4.249 4.297 -0.048 RESID 35 (P): CA 64.902 64.902 64.174 0.728 RESID 35 (P): CB 32.737 32.737 32.148 0.589 RESID 36 (N): N 114.604 114.604 115.130 -0.526 RESID 36 (N): HA 5.118 5.118 4.742 0.376 RESID 36 (N): CA 51.766 51.766 52.098 -0.332 RESID 36 (N): CB 42.006 42.006 40.686 1.320 RESID 36 (N): H 8.461 8.461 7.634 0.827 RESID 37 (V): N 122.749 122.749 122.933 -0.184 RESID 37 (V): HA 3.640 3.640 4.167 -0.527 RESID 37 (V): CA 63.885 63.885 62.845 1.040 RESID 37 (V): CB 32.377 32.377 31.652 0.725 RESID 37 (V): H 8.401 8.401 8.428 -0.027 RESID 38 (L): N 127.355 127.355 131.086 -3.731 RESID 38 (L): HA 4.332 4.332 4.314 0.018 RESID 38 (L): CA 54.051 54.051 54.714 -0.663 RESID 38 (L): CB 41.542 41.542 40.228 1.314 RESID 38 (L): H 8.614 8.614 8.297 0.317 RESID 39 (K): N 121.057 121.057 124.326 -3.269 RESID 39 (K): HA 4.398 4.398 4.263 0.135 RESID 39 (K): CA 56.150 56.150 56.577 -0.427 RESID 39 (K): CB 33.264 33.264 32.886 0.378 RESID 39 (K): H 7.744 7.744 9.192 -1.448 RESID 40 (G): N 108.549 108.549 106.761 1.788 RESID 40 (G): CA 44.866 44.866 45.892 -1.026 RESID 40 (G): H 9.081 9.081 8.524 0.557 RESID 41 (N): N 116.858 116.858 114.367 2.491 RESID 41 (N): HA 5.045 5.045 4.161 0.884 RESID 41 (N): CA 54.501 54.501 55.074 -0.573 RESID 41 (N): CB 42.406 42.406 38.164 4.242 RESID 41 (N): H 9.194 9.194 8.197 0.997 RESID 42 (K): N 122.525 122.525 120.987 1.538 RESID 42 (K): HA 4.536 4.536 4.179 0.357 RESID 42 (K): CA 56.312 56.312 54.669 1.643 RESID 42 (K): CB 36.099 36.099 31.901 4.198 RESID 42 (K): H 9.008 9.008 7.474 1.534 RESID 43 (L): N 123.591 123.591 126.088 -2.497 RESID 43 (L): HA 4.286 4.286 4.070 0.216 RESID 43 (L): CA 53.263 53.263 53.807 -0.544 RESID 43 (L): CB 45.258 45.258 42.137 3.121 RESID 43 (L): H 8.646 8.646 8.217 0.429 RESID 44 (Y): N 122.012 122.012 124.525 -2.513 RESID 44 (Y): HA 5.817 5.817 5.798 0.019 RESID 44 (Y): CA 56.192 56.192 55.621 0.571 RESID 44 (Y): CB 41.330 41.330 41.142 0.188 RESID 44 (Y): H 8.332 8.332 8.795 -0.463 RESID 45 (V): N 115.435 115.435 120.073 -4.638 RESID 45 (V): HA 5.229 5.229 5.068 0.161 RESID 45 (V): CA 59.920 59.920 60.607 -0.687 RESID 45 (V): CB 37.170 37.170 36.028 1.142 RESID 45 (V): H 8.929 8.929 8.710 0.219 RESID 46 (K): N 125.844 125.844 126.419 -0.575 RESID 46 (K): HA 4.860 4.860 4.223 0.637 RESID 46 (K): CA 54.298 54.298 54.496 -0.198 RESID 46 (K): CB 35.443 35.443 33.329 2.114 RESID 46 (K): H 8.572 8.572 8.990 -0.418 RESID 47 (A): N 126.925 126.925 127.487 -0.562 RESID 47 (A): HA 5.251 5.251 4.887 0.364 RESID 47 (A): CA 50.712 50.712 51.279 -0.567 RESID 47 (A): CB 23.887 23.887 20.365 3.522 RESID 47 (A): H 9.421 9.421 7.869 1.552 RESID 48 (R): N 122.897 122.897 125.996 -3.099 RESID 48 (R): HA 5.347 5.347 4.357 0.990 RESID 48 (R): CA 55.495 55.495 54.990 0.504 RESID 48 (R): CB 32.687 32.687 29.957 2.730 RESID 48 (R): H 8.971 8.971 7.968 1.003 RESID 49 (F): N 125.947 125.947 127.655 -1.708 RESID 49 (F): HA 5.036 5.036 4.672 0.364 RESID 49 (F): CA 55.820 55.820 57.463 -1.643 RESID 49 (F): CB 41.379 41.379 39.298 2.080 RESID 49 (F): H 9.532 9.532 8.781 0.751 RESID 50 (M): N 117.441 117.441 124.282 -6.841 RESID 50 (M): HA 5.043 5.043 4.658 0.385 RESID 50 (M): CA 54.494 54.494 53.634 0.860 RESID 50 (M): CB 33.356 33.356 30.571 2.785 RESID 50 (M): H 8.463 8.463 8.373 0.090 RESID 51 (G): N 110.428 110.428 110.358 0.070 RESID 51 (G): CA 44.748 44.748 44.335 0.413 RESID 51 (G): H 7.771 7.771 7.714 0.057 RESID 52 (Y): N 115.879 115.879 122.479 -6.600 RESID 52 (Y): HA 4.635 4.635 4.628 0.007 RESID 52 (Y): CA 58.678 58.678 59.678 -1.000 RESID 52 (Y): CB 41.034 41.034 39.181 1.853 RESID 52 (Y): H 8.714 8.714 8.923 -0.209 RESID 53 (T): N 117.451 117.451 122.469 -5.018 RESID 53 (T): HA 4.701 4.701 4.543 0.158 RESID 53 (T): CA 59.819 59.819 62.150 -2.331 RESID 53 (T): CB 70.062 70.062 70.336 -0.274 RESID 53 (T): H 7.561 7.561 8.345 -0.784 RESID 54 (K): N 124.003 124.003 124.332 -0.329 RESID 54 (K): HA 4.343 4.343 4.182 0.161 RESID 54 (K): CA 55.678 55.678 56.538 -0.859 RESID 54 (K): CB 34.155 34.155 33.113 1.042 RESID 54 (K): H 8.531 8.531 8.194 0.337 RESID 55 (L): N 121.974 121.974 122.002 -0.028 RESID 55 (L): HA 4.519 4.519 4.407 0.112 RESID 55 (L): CA 56.703 56.703 53.996 2.707 RESID 55 (L): CB 45.182 45.182 39.367 5.815 RESID 55 (L): H 8.099 8.099 8.066 0.033 RESID 56 (T): N 122.441 122.441 116.277 6.164 RESID 56 (T): HA 4.658 4.658 4.102 0.556 RESID 56 (T): CA 62.633 62.633 63.941 -1.308 RESID 56 (T): CB 69.256 69.256 69.605 -0.349 RESID 56 (T): H 7.980 7.980 7.565 0.415 RESID 57 (V): N 125.097 125.097 124.102 0.995 RESID 57 (V): HA 4.137 4.137 4.570 -0.433 RESID 57 (V): CA 61.399 61.399 61.152 0.247 RESID 57 (V): CB 35.290 35.290 35.819 -0.529 RESID 57 (V): H 9.314 9.314 9.034 0.280 RESID 58 (I): N 123.690 123.690 123.724 -0.034 RESID 58 (I): HA 4.146 4.146 4.427 -0.281 RESID 58 (I): CA 61.340 61.340 60.578 0.762 RESID 58 (I): CB 41.556 41.556 40.773 0.783 RESID 58 (I): H 7.076 7.076 8.522 -1.446 RESID 59 (T): N 124.920 124.920 121.602 3.318 RESID 59 (T): HA 4.302 4.302 4.337 -0.035 RESID 59 (T): CA 64.250 64.250 64.271 -0.021 RESID 59 (T): CB 69.107 69.107 69.118 -0.011 RESID 59 (T): H 8.981 8.981 8.851 0.130 RESID 60 (G): N 113.283 113.283 107.096 6.187 RESID 60 (G): CA 44.153 44.153 45.490 -1.337 RESID 60 (G): H 8.952 8.952 7.590 1.362 RESID 61 (K): N 119.343 119.343 119.865 -0.522 RESID 61 (K): HA 3.902 3.902 4.110 -0.208 RESID 61 (K): CA 58.796 58.796 58.952 -0.156 RESID 61 (K): CB 33.104 33.104 32.318 0.786 RESID 61 (K): H 8.221 8.221 8.097 0.124 RESID 62 (D): N 116.584 116.584 118.125 -1.541 RESID 62 (D): HA 4.346 4.346 4.624 -0.278 RESID 62 (D): CA 55.107 55.107 54.521 0.586 RESID 62 (D): CB 40.311 40.311 40.775 -0.464 RESID 62 (D): H 8.664 8.664 8.029 0.635 RESID 63 (G): N 104.314 104.314 106.790 -2.476 RESID 63 (G): CA 46.108 46.108 45.592 0.516 RESID 63 (G): H 8.081 8.081 7.802 0.279 RESID 64 (K): N 118.980 118.980 119.523 -0.543 RESID 64 (K): HA 4.132 4.132 4.511 -0.379 RESID 64 (K): CA 56.052 56.052 53.327 2.725 RESID 64 (K): CB 33.457 33.457 35.084 -1.627 RESID 64 (K): H 7.218 7.218 7.647 -0.429 RESID 65 (N): N 116.561 116.561 120.052 -3.491 RESID 65 (N): HA 4.775 4.775 4.834 -0.059 RESID 65 (N): CA 51.997 51.997 53.557 -1.560 RESID 65 (N): CB 37.931 37.931 38.513 -0.582 RESID 65 (N): H 8.599 8.599 8.652 -0.053 RESID 66 (L): N 125.667 125.667 127.548 -1.881 RESID 66 (L): HA 4.282 4.282 4.015 0.267 RESID 66 (L): CA 56.524 56.524 58.142 -1.618 RESID 66 (L): CB 44.040 44.040 41.805 2.235 RESID 66 (L): H 9.476 9.476 8.996 0.480 RESID 67 (L): N 113.902 113.902 116.199 -2.297 RESID 67 (L): HA 4.409 4.409 4.270 0.139 RESID 67 (L): CA 56.196 56.196 57.478 -1.282 RESID 67 (L): CB 42.199 42.199 41.642 0.557 RESID 67 (L): H 7.632 7.632 8.019 -0.387 RESID 68 (Y): N 118.205 118.205 116.799 1.406 RESID 68 (Y): HA 4.439 4.439 4.663 -0.224 RESID 68 (Y): CA 59.687 59.687 57.674 2.013 RESID 68 (Y): CB 39.234 39.234 39.306 -0.072 RESID 68 (Y): H 7.273 7.273 8.257 -0.984 RESID 69 (N): N 112.856 112.856 118.228 -5.372 RESID 69 (N): HA 4.672 4.672 4.714 -0.042 RESID 69 (N): CA 52.161 52.161 54.711 -2.550 RESID 69 (N): CB 38.723 38.723 40.584 -1.861 RESID 69 (N): H 7.522 7.522 8.280 -0.758 RESID 70 (G): N 104.336 104.336 105.899 -1.563 RESID 70 (G): CA 46.230 46.230 45.601 0.629 RESID 70 (G): H 7.333 7.333 7.840 -0.507 RESID 71 (T): N 115.586 115.586 115.412 0.174 RESID 71 (T): HA 3.955 3.955 4.458 -0.503 RESID 71 (T): CA 66.395 66.395 62.556 3.839 RESID 71 (T): CB 68.565 68.565 70.365 -1.800 RESID 71 (T): H 7.985 7.985 8.244 -0.259 RESID 72 (A): N 117.985 117.985 126.235 -8.250 RESID 72 (A): HA 5.192 5.192 4.616 0.576 RESID 72 (A): CA 49.762 49.762 52.444 -2.682 RESID 72 (A): CB 23.334 23.334 19.840 3.494 RESID 72 (A): H 7.621 7.621 8.058 -0.437 RESID 73 (K): N 115.606 115.606 122.893 -7.287 RESID 73 (K): HA 4.664 4.664 4.615 0.049 RESID 73 (K): CA 55.293 55.293 55.889 -0.596 RESID 73 (K): CB 36.902 36.902 35.953 0.949 RESID 73 (K): H 8.527 8.527 8.386 0.141 RESID 74 (M): N 125.163 125.163 122.434 2.729 RESID 74 (M): HA 4.803 4.803 5.211 -0.408 RESID 74 (M): CA 55.137 55.137 56.828 -1.691 RESID 74 (M): CB 32.012 32.012 33.286 -1.274 RESID 74 (M): H 8.980 8.980 8.897 0.083 RESID 75 (F): N 120.436 120.436 119.416 1.020 RESID 75 (F): HA 4.858 4.858 4.964 -0.106 RESID 75 (F): CA 56.473 56.473 57.038 -0.565 RESID 75 (F): CB 41.018 41.018 39.946 1.072 RESID 75 (F): H 8.042 8.042 8.683 -0.641 RESID 76 (K): N 121.509 121.509 120.429 1.080 RESID 76 (K): HA 4.217 4.217 4.384 -0.167 RESID 76 (K): CA 56.856 56.856 55.579 1.277 RESID 76 (K): CB 35.568 35.568 34.530 1.038 RESID 76 (K): H 6.939 6.939 7.578 -0.639 RESID 77 (S): N 116.975 116.975 117.928 -0.953 RESID 77 (S): HA 5.264 5.264 5.396 -0.132 RESID 77 (S): CA 56.777 56.777 57.379 -0.602 RESID 77 (S): CB 65.133 65.133 64.906 0.227 RESID 77 (S): H 8.213 8.213 8.385 -0.172 RESID 78 (D): N 124.581 124.581 124.871 -0.290 RESID 78 (D): HA 5.153 5.153 4.922 0.231 RESID 78 (D): CA 53.149 53.149 52.910 0.239 RESID 78 (D): CB 44.246 44.246 44.034 0.212 RESID 78 (D): H 9.438 9.438 8.845 0.593 RESID 79 (A): N 125.561 125.561 121.543 4.018 RESID 79 (A): HA 3.756 3.756 4.714 -0.958 RESID 79 (A): CA 52.943 52.943 50.657 2.286 RESID 79 (A): CB 19.678 19.678 22.107 -2.429 RESID 79 (A): H 8.612 8.612 8.222 0.390 RESID 80 (I): N 122.366 122.366 120.944 1.422 RESID 80 (I): HA 3.892 3.892 4.325 -0.433 RESID 80 (I): CA 60.473 60.473 60.499 -0.026 RESID 80 (I): CB 38.791 38.791 39.914 -1.123 RESID 80 (I): H 8.170 8.170 8.255 -0.085 RESID 81 (L): N 125.532 125.532 126.279 -0.747 RESID 81 (L): HA 4.740 4.740 5.067 -0.327 RESID 81 (L): CA 53.904 53.904 53.433 0.471 RESID 81 (L): CB 43.881 43.881 43.104 0.777 RESID 81 (L): H 8.322 8.322 8.734 -0.412 RESID 82 (G): N 108.372 108.372 111.783 -3.411 RESID 82 (G): CA 43.830 43.830 45.167 -1.337 RESID 82 (G): H 8.841 8.841 9.191 -0.350 RESID 83 (Q): N 120.869 120.869 121.221 -0.352 RESID 83 (Q): HA 4.010 4.010 3.767 0.243 RESID 83 (Q): CA 57.694 57.694 58.792 -1.098 RESID 83 (Q): CB 28.845 28.845 27.493 1.352 RESID 83 (Q): H 8.607 8.607 8.238 0.369 RESID 84 (N): N 115.867 115.867 119.473 -3.606 RESID 84 (N): HA 4.389 4.389 4.692 -0.303 RESID 84 (N): CA 54.010 54.010 53.145 0.865 RESID 84 (N): CB 37.554 37.554 38.316 -0.762 RESID 84 (N): H 8.693 8.693 8.312 0.381 RESID 85 (K): N 108.635 108.635 114.712 -6.077 RESID 85 (K): HA 3.503 3.503 3.860 -0.357 RESID 85 (K): CA 58.260 58.260 56.933 1.327 RESID 85 (K): CB 29.406 29.406 30.887 -1.481 RESID 85 (K): H 8.056 8.056 7.879 0.177 RESID 86 (V): N 116.401 116.401 120.273 -3.872 RESID 86 (V): HA 3.961 3.961 3.923 0.038 RESID 86 (V): CA 61.851 61.851 62.569 -0.718 RESID 86 (V): CB 33.329 33.329 32.601 0.728 RESID 86 (V): H 6.867 6.867 7.513 -0.646 RESID 87 (V): N 125.522 125.522 129.995 -4.473 RESID 87 (V): HA 3.881 3.881 4.000 -0.119 RESID 87 (V): CA 64.044 64.044 62.869 1.175 RESID 87 (V): CB 31.751 31.751 30.178 1.573 RESID 87 (V): H 8.340 8.340 8.360 -0.020 RESID 88 (I): N 120.175 120.175 119.787 0.388 RESID 88 (I): HA 4.417 4.417 3.951 0.466 RESID 88 (I): CA 61.068 61.068 62.147 -1.079 RESID 88 (I): CB 39.827 39.827 38.289 1.538 RESID 88 (I): H 8.441 8.441 7.610 0.831 RESID 89 (G): N 108.028 108.028 105.329 2.699 RESID 89 (G): CA 46.084 46.084 44.893 1.191 RESID 89 (G): H 7.237 7.237 7.056 0.181 RESID 90 (W): N 115.373 115.373 117.821 -2.448 RESID 90 (W): HA 5.214 5.214 4.990 0.224 RESID 90 (W): CA 57.922 57.922 56.360 1.562 RESID 90 (W): CB 35.848 35.848 33.806 2.042 RESID 90 (W): H 9.234 9.234 8.417 0.817 RESID 91 (D): N 121.465 121.465 122.253 -0.788 RESID 91 (D): HA 5.721 5.721 4.705 1.016 RESID 91 (D): CA 54.299 54.299 54.021 0.278 RESID 91 (D): CB 42.900 42.900 40.213 2.687 RESID 91 (D): H 9.127 9.127 8.432 0.695 RESID 92 (K): N 120.982 120.982 125.356 -4.374 RESID 92 (K): HA 4.849 4.849 4.530 0.319 RESID 92 (K): CA 55.367 55.367 55.205 0.162 RESID 92 (K): CB 37.035 37.035 32.087 4.948 RESID 92 (K): H 9.374 9.374 7.772 1.602 RESID 93 (Y): N 118.204 118.204 123.732 -5.528 RESID 93 (Y): HA 5.279 5.279 4.883 0.396 RESID 93 (Y): CA 55.940 55.940 57.540 -1.600 RESID 93 (Y): CB 39.898 39.898 39.797 0.101 RESID 93 (Y): H 7.840 7.840 8.092 -0.252 RESID 94 (F): N 117.039 117.039 116.732 0.307 RESID 94 (F): HA 5.810 5.810 5.247 0.563 RESID 94 (F): CA 56.340 56.340 56.793 -0.453 RESID 94 (F): CB 43.479 43.479 44.064 -0.585 RESID 94 (F): H 9.448 9.448 8.436 1.012 RESID 95 (E): N 122.322 122.322 123.178 -0.856 RESID 95 (E): HA 4.855 4.855 5.399 -0.544 RESID 95 (E): CA 54.866 54.866 54.680 0.186 RESID 95 (E): CB 33.890 33.890 30.577 3.313 RESID 95 (E): H 9.395 9.395 9.190 0.205 RESID 96 (I): N 124.779 124.779 124.299 0.480 RESID 96 (I): HA 4.629 4.629 4.227 0.402 RESID 96 (I): CA 58.571 58.571 59.307 -0.736 RESID 96 (I): CB 44.206 44.206 37.699 6.507 RESID 96 (I): H 9.298 9.298 8.004 1.294 RESID 97 (P): HA 4.554 4.554 4.425 0.129 RESID 97 (P): CA 63.286 63.286 62.846 0.440 RESID 97 (P): CB 31.647 31.647 32.497 -0.850 RESID 98 (M): N 124.284 124.284 120.362 3.922 RESID 98 (M): HA 3.785 3.785 4.279 -0.494 RESID 98 (M): CA 60.531 60.531 58.952 1.579 RESID 98 (M): CB 33.260 33.260 33.190 0.070 RESID 98 (M): H 8.441 8.441 7.867 0.574 RESID 99 (D): N 113.716 113.716 118.508 -4.792 RESID 99 (D): HA 4.476 4.476 4.533 -0.057 RESID 99 (D): CA 55.636 55.636 55.121 0.515 RESID 99 (D): CB 40.444 40.444 40.536 -0.092 RESID 99 (D): H 8.722 8.722 8.574 0.148 RESID 100 (A): N 117.791 117.791 121.582 -3.791 RESID 100 (A): HA 4.403 4.403 4.539 -0.136 RESID 100 (A): CA 52.322 52.322 51.534 0.788 RESID 100 (A): CB 20.921 20.921 18.724 2.197 RESID 100 (A): H 7.428 7.428 8.147 -0.719 RESID 101 (L): N 117.260 117.260 118.741 -1.481 RESID 101 (L): HA 4.441 4.441 4.510 -0.069 RESID 101 (L): CA 54.372 54.372 53.883 0.489 RESID 101 (L): CB 43.464 43.464 43.638 -0.174 RESID 101 (L): H 7.063 7.063 7.355 -0.292 RESID 102 (Q): N 118.762 118.762 119.963 -1.201 RESID 102 (Q): HA 3.831 3.831 4.136 -0.305 RESID 102 (Q): CA 58.069 58.069 57.664 0.405 RESID 102 (Q): CB 30.266 30.266 29.270 0.996 RESID 102 (Q): H 9.006 9.006 8.625 0.381 RESID 103 (D): N 115.635 115.635 117.604 -1.969 RESID 103 (D): HA 4.389 4.389 4.822 -0.433 RESID 103 (D): CA 52.518 52.518 53.077 -0.559 RESID 103 (D): CB 41.524 41.524 42.411 -0.887 RESID 103 (D): H 7.915 7.915 8.054 -0.139 RESID 104 (N): N 116.584 116.584 120.331 -3.747 RESID 104 (N): HA 4.268 4.268 4.140 0.128 RESID 104 (N): CA 51.699 51.699 53.367 -1.668 RESID 104 (N): CB 35.783 35.783 37.509 -1.726 RESID 104 (N): H 7.930 7.930 8.594 -0.664 RESID 105 (S): N 113.212 113.212 111.809 1.403 RESID 105 (S): HA 5.201 5.201 4.880 0.321 RESID 105 (S): CA 57.800 57.800 57.018 0.782 RESID 105 (S): CB 66.764 66.764 65.963 0.800 RESID 105 (S): H 7.787 7.787 7.520 0.267 RESID 106 (I): N 116.188 116.188 122.573 -6.385 RESID 106 (I): HA 4.929 4.929 4.411 0.518 RESID 106 (I): CA 57.011 57.011 60.578 -3.567 RESID 106 (I): CB 42.277 42.277 40.412 1.865 RESID 106 (I): H 8.896 8.896 9.017 -0.121 RESID 107 (Q): N 122.090 122.090 122.863 -0.773 RESID 107 (Q): HA 4.264 4.264 4.855 -0.591 RESID 107 (Q): CA 55.521 55.521 55.445 0.076 RESID 107 (Q): CB 33.421 33.421 32.566 0.856 RESID 107 (Q): H 7.300 7.300 8.448 -1.148 RESID 108 (I): N 125.164 125.164 125.834 -0.670 RESID 108 (I): HA 4.322 4.322 4.728 -0.406 RESID 108 (I): CA 60.122 60.122 60.029 0.093 RESID 108 (I): CB 41.073 41.073 41.745 -0.672 RESID 108 (I): H 8.609 8.609 9.036 -0.427 RESID 109 (K): N 122.025 122.025 120.214 1.811 RESID 109 (K): HA 5.194 5.194 5.365 -0.171 RESID 109 (K): CA 54.037 54.037 54.356 -0.319 RESID 109 (K): CB 36.354 36.354 36.733 -0.379 RESID 109 (K): H 8.217 8.217 8.452 -0.235 RESID 110 (A): N 120.594 120.594 121.099 -0.505 RESID 110 (A): HA 5.240 5.240 4.358 0.882 RESID 110 (A): CA 51.612 51.612 50.916 0.695 RESID 110 (A): CB 23.576 23.576 22.590 0.986 RESID 110 (A): H 8.799 8.799 8.588 0.211 RESID 111 (L): N 121.646 121.646 119.580 2.066 RESID 111 (L): HA 3.512 3.512 4.128 -0.616 RESID 111 (L): CA 55.346 55.346 54.568 0.778 RESID 111 (L): CB 45.286 45.286 42.623 2.663 RESID 111 (L): H 8.338 8.338 8.272 0.066 RESID 112 (S): N 120.259 120.259 121.343 -1.084 RESID 112 (S): HA 4.696 4.696 4.558 0.138 RESID 112 (S): CA 57.812 57.812 59.957 -2.145 RESID 112 (S): CB 63.515 63.515 64.904 -1.389 RESID 112 (S): H 8.781 8.781 8.819 -0.038 RESID 113 (S): N 111.196 111.196 112.748 -1.552 RESID 113 (S): HA 4.376 4.376 4.637 -0.261 RESID 113 (S): CA 57.787 57.787 57.287 0.500 RESID 113 (S): CB 64.507 64.507 64.017 0.490 RESID 113 (S): H 7.714 7.714 7.630 0.084 RESID 114 (G): N 109.379 109.379 114.517 -5.138 RESID 114 (G): CA 47.633 47.633 47.144 0.489 RESID 114 (G): H 8.604 8.604 8.852 -0.248 RESID 115 (T): N 114.961 114.961 119.048 -4.087 RESID 115 (T): HA 4.197 4.197 4.582 -0.385 RESID 115 (T): CA 60.982 60.982 61.444 -0.462 RESID 115 (T): CB 69.092 69.092 69.744 -0.652 RESID 115 (T): H 8.563 8.563 8.451 0.112 RESID 116 (T): N 118.347 118.347 120.003 -1.656 RESID 116 (T): HA 4.291 4.291 4.363 -0.072 RESID 116 (T): CA 63.325 63.325 64.311 -0.987 RESID 116 (T): CB 70.133 70.133 68.704 1.429 RESID 116 (T): H 8.165 8.165 7.865 0.300 RESID 117 (F): N 124.654 124.654 127.267 -2.613 RESID 117 (F): HA 4.750 4.750 5.043 -0.293 RESID 117 (F): CA 57.862 57.862 57.459 0.403 RESID 117 (F): CB 41.858 41.858 42.724 -0.866 RESID 117 (F): H 8.743 8.743 8.277 0.466 RESID 118 (V): N 120.346 120.346 124.584 -4.238 RESID 118 (V): HA 4.172 4.172 4.584 -0.412 RESID 118 (V): CA 61.661 61.661 60.941 0.720 RESID 118 (V): CB 33.699 33.699 34.606 -0.907 RESID 118 (V): H 8.982 8.982 8.923 0.059 RESID 119 (Y): N 122.700 122.700 124.956 -2.256 RESID 119 (Y): HA 4.816 4.816 5.184 -0.368 RESID 119 (Y): CA 57.229 57.229 56.662 0.567 RESID 119 (Y): CB 41.474 41.474 41.460 0.014 RESID 119 (Y): H 8.596 8.596 8.616 -0.020 RESID 120 (S): N 115.100 115.100 118.476 -3.376 RESID 120 (S): HA 4.787 4.787 4.485 0.302 RESID 120 (S): CA 58.372 58.372 57.854 0.518 RESID 120 (S): CB 65.952 65.952 64.729 1.223 RESID 120 (S): H 8.896 8.896 8.900 -0.004 RESID 121 (Q): N 120.667 120.667 119.006 1.661 RESID 121 (Q): HA 4.477 4.477 4.162 0.315 RESID 121 (Q): CA 55.807 55.807 55.897 -0.090 RESID 121 (Q): CB 29.004 29.004 29.338 -0.334 RESID 121 (Q): H 9.890 9.890 8.238 1.652 RESID 122 (K): N 124.483 124.483 120.957 3.526 RESID 122 (K): HA 4.689 4.689 4.791 -0.102 RESID 122 (K): CA 55.656 55.656 55.971 -0.315 RESID 122 (K): CB 33.583 33.583 33.590 -0.007 RESID 122 (K): H 8.490 8.490 8.413 0.077 RESID 123 (I): N 125.688 125.688 126.128 -0.440 RESID 123 (I): HA 4.537 4.537 4.592 -0.055 RESID 123 (I): CA 57.407 57.407 58.946 -1.539 RESID 123 (I): CB 38.308 38.308 38.688 -0.380 RESID 123 (I): H 8.619 8.619 8.651 -0.032 RESID 124 (D): N 126.406 126.406 128.792 -2.386 RESID 124 (D): HA 4.981 4.981 5.011 -0.030 RESID 124 (D): CA 54.125 54.125 55.085 -0.960 RESID 124 (D): CB 43.230 43.230 42.935 0.295 RESID 124 (D): H 8.478 8.478 8.197 0.281 RESID 125 (F): N 114.803 114.803 119.278 -4.475 RESID 125 (F): HA 5.054 5.054 4.914 0.140 RESID 125 (F): CA 55.698 55.698 56.227 -0.529 RESID 125 (F): CB 42.598 42.598 41.812 0.786 RESID 125 (F): H 7.887 7.887 8.268 -0.381 RESID 126 (E): N 118.039 118.039 120.447 -2.408 RESID 126 (E): HA 4.607 4.607 4.512 0.095 RESID 126 (E): CA 54.591 54.591 54.869 -0.278 RESID 126 (E): CB 33.121 33.121 32.299 0.822 RESID 126 (E): H 9.213 9.213 8.805 0.408 RESID 127 (R): N 119.397 119.397 120.562 -1.165 RESID 127 (R): HA 4.955 4.955 4.764 0.191 RESID 127 (R): CA 55.330 55.330 54.377 0.953 RESID 127 (R): CB 34.180 34.180 30.830 3.350 RESID 127 (R): H 8.413 8.413 8.423 -0.010 N HA C CA CB H RESID 3 (E): -2.043 -0.197 ----- 1.058 -0.292 0.317 RESID 4 (A): -1.479 -0.173 ----- -0.130 1.903 -0.444 RESID 5 (L): -2.907 0.192 ----- -0.643 1.157 0.054 RESID 6 (P): ----- -0.625 ----- 1.338 0.336 ----- RESID 7 (L): -2.276 0.146 ----- 0.696 2.090 -0.161 RESID 8 (Y): -5.050 0.093 ----- -0.347 0.030 -0.204 RESID 9 (Y): 1.898 -0.325 ----- 1.836 0.543 -0.426 RESID 10 (L): 4.605 0.577 ----- -0.417 0.852 -0.061 RESID 11 (Q): -1.645 -0.315 ----- -0.196 1.260 -0.208 RESID 12 (I): 2.336 0.424 ----- 0.205 0.920 0.521 RESID 13 (T): 9.848 0.789 ----- -3.139 1.902 1.004 RESID 14 (G): 2.544 ----- ----- 2.016 ----- 0.157 RESID 15 (I): 0.209 0.439 ----- -0.236 2.178 0.355 RESID 16 (T): -1.594 -0.433 ----- 0.567 -1.975 -0.420 RESID 17 (S): -1.462 0.743 ----- 0.591 0.630 0.711 RESID 18 (D): -3.270 -0.925 ----- -1.040 -1.393 1.263 RESID 19 (G): 3.725 ----- ----- 0.860 ----- 0.134 RESID 20 (N): 2.455 -0.187 ----- -0.153 -3.256 -0.617 RESID 21 (D): -2.607 -0.356 ----- 0.390 0.087 0.237 RESID 22 (F): -6.307 -0.437 ----- 0.475 -0.522 -0.614 RESID 23 (A): -3.929 0.186 ----- -0.275 0.279 -0.706 RESID 24 (W): 4.577 -0.646 ----- 1.619 -0.311 0.533 RESID 25 (D): 4.732 0.873 ----- -0.823 2.502 0.715 RESID 26 (N): 3.288 0.469 ----- -0.587 1.066 0.344 RESID 27 (L): -6.107 0.479 ----- -1.134 3.085 -0.630 RESID 28 (T): -4.728 0.335 ----- -1.382 1.547 0.270 RESID 29 (S): -4.549 -0.267 ----- 1.146 0.202 -0.160 RESID 30 (S): -2.840 -0.133 ----- 1.319 0.262 0.231 RESID 31 (Q): 0.523 0.149 ----- -0.399 0.919 -0.235 RESID 32 (T): -1.922 -0.071 ----- 0.793 -0.618 -0.120 RESID 33 (K): -0.082 0.295 ----- -0.831 -0.629 0.015 RESID 34 (A): 4.060 -0.278 ----- -0.217 -0.447 0.143 RESID 35 (P): ----- -0.048 ----- 0.728 0.589 ----- RESID 36 (N): -0.526 0.376 ----- -0.332 1.320 0.827 RESID 37 (V): -0.184 -0.527 ----- 1.040 0.725 -0.027 RESID 38 (L): -3.731 0.018 ----- -0.663 1.314 0.317 RESID 39 (K): -3.269 0.135 ----- -0.427 0.378 -1.448 RESID 40 (G): 1.788 ----- ----- -1.026 ----- 0.557 RESID 41 (N): 2.491 0.884 ----- -0.573 4.242 0.997 RESID 42 (K): 1.538 0.357 ----- 1.643 4.198 1.534 RESID 43 (L): -2.497 0.216 ----- -0.544 3.121 0.429 RESID 44 (Y): -2.513 0.019 ----- 0.571 0.188 -0.463 RESID 45 (V): -4.638 0.161 ----- -0.687 1.142 0.219 RESID 46 (K): -0.575 0.637 ----- -0.198 2.114 -0.418 RESID 47 (A): -0.562 0.364 ----- -0.567 3.522 1.552 RESID 48 (R): -3.099 0.990 ----- 0.504 2.730 1.003 RESID 49 (F): -1.708 0.364 ----- -1.643 2.080 0.751 RESID 50 (M): -6.841 0.385 ----- 0.860 2.785 0.090 RESID 51 (G): 0.070 ----- ----- 0.413 ----- 0.057 RESID 52 (Y): -6.600 0.007 ----- -1.000 1.853 -0.209 RESID 53 (T): -5.018 0.158 ----- -2.331 -0.274 -0.784 RESID 54 (K): -0.329 0.161 ----- -0.859 1.042 0.337 RESID 55 (L): -0.028 0.112 ----- 2.707 5.815 0.033 RESID 56 (T): 6.164 0.556 ----- -1.308 -0.349 0.415 RESID 57 (V): 0.995 -0.433 ----- 0.247 -0.529 0.280 RESID 58 (I): -0.034 -0.281 ----- 0.762 0.783 -1.446 RESID 59 (T): 3.318 -0.035 ----- -0.021 -0.011 0.130 RESID 60 (G): 6.187 ----- ----- -1.337 ----- 1.362 RESID 61 (K): -0.522 -0.208 ----- -0.156 0.786 0.124 RESID 62 (D): -1.541 -0.278 ----- 0.586 -0.464 0.635 RESID 63 (G): -2.476 ----- ----- 0.516 ----- 0.279 RESID 64 (K): -0.543 -0.379 ----- 2.725 -1.627 -0.429 RESID 65 (N): -3.491 -0.059 ----- -1.560 -0.582 -0.053 RESID 66 (L): -1.881 0.267 ----- -1.618 2.235 0.480 RESID 67 (L): -2.297 0.139 ----- -1.282 0.557 -0.387 RESID 68 (Y): 1.406 -0.224 ----- 2.013 -0.072 -0.984 RESID 69 (N): -5.372 -0.042 ----- -2.550 -1.861 -0.758 RESID 70 (G): -1.563 ----- ----- 0.629 ----- -0.507 RESID 71 (T): 0.174 -0.503 ----- 3.839 -1.800 -0.259 RESID 72 (A): -8.250 0.576 ----- -2.682 3.494 -0.437 RESID 73 (K): -7.287 0.049 ----- -0.596 0.949 0.141 RESID 74 (M): 2.729 -0.408 ----- -1.691 -1.274 0.083 RESID 75 (F): 1.020 -0.106 ----- -0.565 1.072 -0.641 RESID 76 (K): 1.080 -0.167 ----- 1.277 1.038 -0.639 RESID 77 (S): -0.953 -0.132 ----- -0.602 0.227 -0.172 RESID 78 (D): -0.290 0.231 ----- 0.239 0.212 0.593 RESID 79 (A): 4.018 -0.958 ----- 2.286 -2.429 0.390 RESID 80 (I): 1.422 -0.433 ----- -0.026 -1.123 -0.085 RESID 81 (L): -0.747 -0.327 ----- 0.471 0.777 -0.412 RESID 82 (G): -3.411 ----- ----- -1.337 ----- -0.350 RESID 83 (Q): -0.352 0.243 ----- -1.098 1.352 0.369 RESID 84 (N): -3.606 -0.303 ----- 0.865 -0.762 0.381 RESID 85 (K): -6.077 -0.357 ----- 1.327 -1.481 0.177 RESID 86 (V): -3.872 0.038 ----- -0.718 0.728 -0.646 RESID 87 (V): -4.473 -0.119 ----- 1.175 1.573 -0.020 RESID 88 (I): 0.388 0.466 ----- -1.079 1.538 0.831 RESID 89 (G): 2.699 ----- ----- 1.191 ----- 0.181 RESID 90 (W): -2.448 0.224 ----- 1.562 2.042 0.817 RESID 91 (D): -0.788 1.016 ----- 0.278 2.687 0.695 RESID 92 (K): -4.374 0.319 ----- 0.162 4.948 1.602 RESID 93 (Y): -5.528 0.396 ----- -1.600 0.101 -0.252 RESID 94 (F): 0.307 0.563 ----- -0.453 -0.585 1.012 RESID 95 (E): -0.856 -0.544 ----- 0.186 3.313 0.205 RESID 96 (I): 0.480 0.402 ----- -0.736 6.507 1.294 RESID 97 (P): ----- 0.129 ----- 0.440 -0.850 ----- RESID 98 (M): 3.922 -0.494 ----- 1.579 0.070 0.574 RESID 99 (D): -4.792 -0.057 ----- 0.515 -0.092 0.148 RESID 100 (A): -3.791 -0.136 ----- 0.788 2.197 -0.719 RESID 101 (L): -1.481 -0.069 ----- 0.489 -0.174 -0.292 RESID 102 (Q): -1.201 -0.305 ----- 0.405 0.996 0.381 RESID 103 (D): -1.969 -0.433 ----- -0.559 -0.887 -0.139 RESID 104 (N): -3.747 0.128 ----- -1.668 -1.726 -0.664 RESID 105 (S): 1.403 0.321 ----- 0.782 0.800 0.267 RESID 106 (I): -6.385 0.518 ----- -3.567 1.865 -0.121 RESID 107 (Q): -0.773 -0.591 ----- 0.076 0.856 -1.148 RESID 108 (I): -0.670 -0.406 ----- 0.093 -0.672 -0.427 RESID 109 (K): 1.811 -0.171 ----- -0.319 -0.379 -0.235 RESID 110 (A): -0.505 0.882 ----- 0.695 0.986 0.211 RESID 111 (L): 2.066 -0.616 ----- 0.778 2.663 0.066 RESID 112 (S): -1.084 0.138 ----- -2.145 -1.389 -0.038 RESID 113 (S): -1.552 -0.261 ----- 0.500 0.490 0.084 RESID 114 (G): -5.138 ----- ----- 0.489 ----- -0.248 RESID 115 (T): -4.087 -0.385 ----- -0.462 -0.652 0.112 RESID 116 (T): -1.656 -0.072 ----- -0.987 1.429 0.300 RESID 117 (F): -2.613 -0.293 ----- 0.403 -0.866 0.466 RESID 118 (V): -4.238 -0.412 ----- 0.720 -0.907 0.059 RESID 119 (Y): -2.256 -0.368 ----- 0.567 0.014 -0.020 RESID 120 (S): -3.376 0.302 ----- 0.518 1.223 -0.004 RESID 121 (Q): 1.661 0.315 ----- -0.090 -0.334 1.652 RESID 122 (K): 3.526 -0.102 ----- -0.315 -0.007 0.077 RESID 123 (I): -0.440 -0.055 ----- -1.539 -0.380 -0.032 RESID 124 (D): -2.386 -0.030 ----- -0.960 0.295 0.281 RESID 125 (F): -4.475 0.140 ----- -0.529 0.786 -0.381 RESID 126 (E): -2.408 0.095 ----- -0.278 0.822 0.408 RESID 127 (R): -1.165 0.191 ----- 0.953 3.350 -0.010 DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 122 Average Difference: 1.104 +/- 3.177 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 116 Average Difference: -0.021 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 126 Average Difference: 0.013 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.790 ppm Count: 116 Average Difference: -0.728 +/- 1.642 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 122 Average Difference: -0.098 +/- 0.587 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.332 -0.107 RESID 2 (A): CA 53.090 53.090 52.010 1.081 RESID 2 (A): CB 19.515 19.515 19.734 -0.219 RESID 3 (E): N 118.137 118.137 120.965 -2.828 RESID 3 (E): HA 4.145 4.145 4.402 -0.257 RESID 3 (E): CA 56.998 56.998 55.211 1.787 RESID 3 (E): CB 30.255 30.255 30.324 -0.069 RESID 3 (E): H 8.544 8.544 8.391 0.153 RESID 4 (A): N 122.826 122.826 124.443 -1.617 RESID 4 (A): HA 4.322 4.322 4.535 -0.213 RESID 4 (A): CA 52.088 52.088 51.608 0.480 RESID 4 (A): CB 19.640 19.640 17.838 1.802 RESID 4 (A): H 7.966 7.966 8.315 -0.349 RESID 5 (L): N 121.880 121.880 122.959 -1.079 RESID 5 (L): HA 4.640 4.640 4.545 0.095 RESID 5 (L): CA 53.103 53.103 51.845 1.258 RESID 5 (L): CB 42.954 42.954 40.695 2.259 RESID 5 (L): H 7.974 7.974 7.701 0.273 RESID 6 (P): HA 4.260 4.260 4.796 -0.536 RESID 6 (P): CA 63.103 63.103 61.784 1.319 RESID 6 (P): CB 32.731 32.731 32.498 0.233 RESID 7 (L): N 119.980 119.980 123.619 -3.639 RESID 7 (L): HA 4.277 4.277 4.264 0.013 RESID 7 (L): CA 56.196 56.196 55.366 0.830 RESID 7 (L): CB 44.044 44.044 41.028 3.016 RESID 7 (L): H 7.929 7.929 8.228 -0.299 RESID 8 (Y): N 119.529 119.529 125.183 -5.654 RESID 8 (Y): HA 4.970 4.970 4.775 0.195 RESID 8 (Y): CA 55.908 55.908 56.339 -0.431 RESID 8 (Y): CB 39.005 39.005 38.323 0.682 RESID 8 (Y): H 8.357 8.357 8.614 -0.257 RESID 9 (Y): N 122.356 122.356 118.651 3.705 RESID 9 (Y): HA 4.432 4.432 4.618 -0.186 RESID 9 (Y): CA 58.389 58.389 57.612 0.777 RESID 9 (Y): CB 42.339 42.339 41.782 0.557 RESID 9 (Y): H 7.075 7.075 7.453 -0.378 RESID 10 (L): N 128.807 128.807 126.697 2.110 RESID 10 (L): HA 4.961 4.961 4.589 0.372 RESID 10 (L): CA 54.047 54.047 53.725 0.322 RESID 10 (L): CB 45.521 45.521 45.149 0.372 RESID 10 (L): H 7.798 7.798 7.899 -0.101 RESID 11 (Q): N 121.025 121.025 122.341 -1.316 RESID 11 (Q): HA 4.416 4.416 4.345 0.071 RESID 11 (Q): CA 54.289 54.289 55.236 -0.947 RESID 11 (Q): CB 34.098 34.098 31.926 2.172 RESID 11 (Q): H 8.008 8.008 7.817 0.191 RESID 12 (I): N 125.160 125.160 124.754 0.406 RESID 12 (I): HA 4.249 4.249 3.703 0.546 RESID 12 (I): CA 63.553 63.553 63.764 -0.211 RESID 12 (I): CB 38.447 38.447 37.527 0.920 RESID 12 (I): H 9.732 9.732 9.025 0.707 RESID 13 (T): N 117.703 117.703 109.110 8.593 RESID 13 (T): HA 4.701 4.701 3.869 0.832 RESID 13 (T): CA 61.698 61.698 65.236 -3.538 RESID 13 (T): CB 69.497 69.497 68.088 1.409 RESID 13 (T): H 9.296 9.296 8.266 1.030 RESID 14 (G): N 110.292 110.292 106.881 3.411 RESID 14 (G): CA 46.544 46.544 44.083 2.462 RESID 14 (G): H 7.996 7.996 7.970 0.026 RESID 15 (I): N 120.779 120.779 120.960 -0.181 RESID 15 (I): HA 5.676 5.676 5.531 0.145 RESID 15 (I): CA 60.444 60.444 60.206 0.238 RESID 15 (I): CB 44.301 44.301 42.012 2.289 RESID 15 (I): H 9.027 9.027 8.779 0.248 RESID 16 (T): N 117.111 117.111 119.884 -2.773 RESID 16 (T): HA 4.127 4.127 4.659 -0.532 RESID 16 (T): CA 60.966 60.966 60.299 0.667 RESID 16 (T): CB 67.596 67.596 69.984 -2.388 RESID 16 (T): H 8.638 8.638 9.009 -0.371 RESID 17 (S): N 111.373 111.373 114.149 -2.776 RESID 17 (S): HA 5.502 5.502 4.666 0.836 RESID 17 (S): CA 57.321 57.321 55.356 1.965 RESID 17 (S): CB 66.997 66.997 65.006 1.991 RESID 17 (S): H 8.606 8.606 7.970 0.636 RESID 18 (D): N 119.183 119.183 124.109 -4.926 RESID 18 (D): HA 3.403 3.403 4.042 -0.639 RESID 18 (D): CA 56.382 56.382 56.742 -0.360 RESID 18 (D): CB 39.421 39.421 40.914 -1.493 RESID 18 (D): H 9.272 9.272 7.907 1.365 RESID 19 (G): N 108.000 108.000 104.276 3.724 RESID 19 (G): CA 46.455 46.455 45.469 0.986 RESID 19 (G): H 7.880 7.880 7.621 0.259 RESID 20 (N): N 120.069 120.069 118.388 1.681 RESID 20 (N): HA 4.619 4.619 4.860 -0.241 RESID 20 (N): CA 52.236 52.236 51.939 0.297 RESID 20 (N): CB 36.085 36.085 39.423 -3.338 RESID 20 (N): H 6.957 6.957 7.573 -0.616 RESID 21 (D): N 117.270 117.270 119.288 -2.018 RESID 21 (D): HA 4.108 4.108 4.437 -0.329 RESID 21 (D): CA 55.822 55.822 55.820 0.002 RESID 21 (D): CB 39.251 39.251 39.846 -0.595 RESID 21 (D): H 7.859 7.859 8.113 -0.254 RESID 22 (F): N 105.457 105.457 112.541 -7.084 RESID 22 (F): HA 3.230 3.230 3.787 -0.557 RESID 22 (F): CA 59.664 59.664 58.835 0.829 RESID 22 (F): CB 36.228 36.228 35.876 0.352 RESID 22 (F): H 6.915 6.915 7.669 -0.754 RESID 23 (A): N 118.515 118.515 122.139 -3.624 RESID 23 (A): HA 4.434 4.434 4.214 0.220 RESID 23 (A): CA 51.650 51.650 52.279 -0.628 RESID 23 (A): CB 17.963 17.963 18.068 -0.105 RESID 23 (A): H 6.692 6.692 7.465 -0.773 RESID 24 (W): N 129.573 129.573 125.064 4.509 RESID 24 (W): HA 3.946 3.946 4.611 -0.665 RESID 24 (W): CA 59.969 59.969 58.215 1.754 RESID 24 (W): CB 29.788 29.788 30.068 -0.280 RESID 24 (W): H 8.660 8.660 8.451 0.209 RESID 25 (D): N 122.318 122.318 117.896 4.422 RESID 25 (D): HA 5.139 5.139 4.239 0.900 RESID 25 (D): CA 54.279 54.279 55.153 -0.874 RESID 25 (D): CB 42.699 42.699 40.555 2.144 RESID 25 (D): H 9.024 9.024 8.393 0.631 RESID 26 (N): N 121.192 121.192 118.548 2.644 RESID 26 (N): HA 5.113 5.113 4.745 0.368 RESID 26 (N): CA 53.635 53.635 54.348 -0.713 RESID 26 (N): CB 39.832 39.832 38.789 1.043 RESID 26 (N): H 8.724 8.724 8.510 0.214 RESID 27 (L): N 120.887 120.887 127.235 -6.348 RESID 27 (L): HA 4.965 4.965 4.545 0.420 RESID 27 (L): CA 53.516 53.516 54.446 -0.930 RESID 27 (L): CB 45.143 45.143 42.346 2.797 RESID 27 (L): H 7.717 7.717 8.652 -0.935 RESID 28 (T): N 111.864 111.864 114.512 -2.648 RESID 28 (T): HA 4.645 4.645 4.263 0.382 RESID 28 (T): CA 60.667 60.667 61.918 -1.251 RESID 28 (T): CB 71.081 71.081 69.729 1.352 RESID 28 (T): H 8.503 8.503 8.205 0.298 RESID 29 (S): N 114.057 114.057 117.095 -3.038 RESID 29 (S): HA 4.145 4.145 4.508 -0.363 RESID 29 (S): CA 61.268 61.268 60.257 1.011 RESID 29 (S): CB 63.402 63.402 63.321 0.081 RESID 29 (S): H 8.632 8.632 8.603 0.029 RESID 30 (S): N 111.758 111.758 112.344 -0.586 RESID 30 (S): HA 4.438 4.438 4.890 -0.452 RESID 30 (S): CA 58.571 58.571 56.957 1.614 RESID 30 (S): CB 63.762 63.762 64.029 -0.267 RESID 30 (S): H 7.840 7.840 7.585 0.255 RESID 31 (Q): N 121.686 121.686 122.369 -0.683 RESID 31 (Q): HA 4.330 4.330 4.155 0.175 RESID 31 (Q): CA 57.007 57.007 57.660 -0.653 RESID 31 (Q): CB 30.579 30.579 29.473 1.106 RESID 31 (Q): H 7.385 7.385 7.676 -0.291 RESID 32 (T): N 110.118 110.118 112.555 -2.437 RESID 32 (T): HA 4.594 4.594 4.631 -0.037 RESID 32 (T): CA 61.696 61.696 61.124 0.572 RESID 32 (T): CB 69.776 69.776 70.471 -0.695 RESID 32 (T): H 8.275 8.275 8.239 0.036 RESID 33 (K): N 120.068 120.068 120.466 -0.398 RESID 33 (K): HA 5.196 5.196 4.654 0.542 RESID 33 (K): CA 54.138 54.138 54.965 -0.827 RESID 33 (K): CB 35.450 35.450 35.967 -0.517 RESID 33 (K): H 7.418 7.418 7.411 0.007 RESID 34 (A): N 128.412 128.412 124.859 3.553 RESID 34 (A): HA 4.242 4.242 4.462 -0.220 RESID 34 (A): CA 50.728 50.728 50.932 -0.204 RESID 34 (A): CB 17.487 17.487 18.293 -0.806 RESID 34 (A): H 8.652 8.652 8.629 0.023 RESID 35 (P): HA 4.249 4.249 4.360 -0.111 RESID 35 (P): CA 64.902 64.902 63.947 0.955 RESID 35 (P): CB 32.737 32.737 32.217 0.520 RESID 36 (N): N 114.604 114.604 114.745 -0.141 RESID 36 (N): HA 5.118 5.118 4.826 0.292 RESID 36 (N): CA 51.766 51.766 51.806 -0.040 RESID 36 (N): CB 42.006 42.006 40.219 1.786 RESID 36 (N): H 8.461 8.461 7.773 0.688 RESID 37 (V): N 122.749 122.749 120.307 2.442 RESID 37 (V): HA 3.640 3.640 3.928 -0.288 RESID 37 (V): CA 63.885 63.885 63.165 0.720 RESID 37 (V): CB 32.377 32.377 31.725 0.652 RESID 37 (V): H 8.401 8.401 8.500 -0.099 RESID 38 (L): N 127.355 127.355 131.089 -3.734 RESID 38 (L): HA 4.332 4.332 4.395 -0.063 RESID 38 (L): CA 54.051 54.051 54.290 -0.239 RESID 38 (L): CB 41.542 41.542 39.653 1.889 RESID 38 (L): H 8.614 8.614 8.306 0.308 RESID 39 (K): N 121.057 121.057 121.551 -0.494 RESID 39 (K): HA 4.398 4.398 4.261 0.137 RESID 39 (K): CA 56.150 56.150 56.390 -0.240 RESID 39 (K): CB 33.264 33.264 33.074 0.190 RESID 39 (K): H 7.744 7.744 9.025 -1.281 RESID 40 (G): N 108.549 108.549 108.240 0.309 RESID 40 (G): CA 44.866 44.866 45.423 -0.557 RESID 40 (G): H 9.081 9.081 8.614 0.467 RESID 41 (N): N 116.858 116.858 117.332 -0.474 RESID 41 (N): HA 5.045 5.045 4.601 0.444 RESID 41 (N): CA 54.501 54.501 53.209 1.292 RESID 41 (N): CB 42.406 42.406 39.536 2.870 RESID 41 (N): H 9.194 9.194 8.542 0.652 RESID 42 (K): N 122.525 122.525 121.998 0.527 RESID 42 (K): HA 4.536 4.536 4.128 0.408 RESID 42 (K): CA 56.312 56.312 54.743 1.569 RESID 42 (K): CB 36.099 36.099 30.289 5.810 RESID 42 (K): H 9.008 9.008 7.759 1.249 RESID 43 (L): N 123.591 123.591 126.138 -2.547 RESID 43 (L): HA 4.286 4.286 3.877 0.409 RESID 43 (L): CA 53.263 53.263 54.423 -1.160 RESID 43 (L): CB 45.258 45.258 42.521 2.737 RESID 43 (L): H 8.646 8.646 8.208 0.438 RESID 44 (Y): N 122.012 122.012 125.073 -3.061 RESID 44 (Y): HA 5.817 5.817 5.491 0.326 RESID 44 (Y): CA 56.192 56.192 55.738 0.454 RESID 44 (Y): CB 41.330 41.330 39.752 1.578 RESID 44 (Y): H 8.332 8.332 8.691 -0.359 RESID 45 (V): N 115.435 115.435 122.358 -6.923 RESID 45 (V): HA 5.229 5.229 5.052 0.177 RESID 45 (V): CA 59.920 59.920 61.036 -1.116 RESID 45 (V): CB 37.170 37.170 35.766 1.404 RESID 45 (V): H 8.929 8.929 9.227 -0.298 RESID 46 (K): N 125.844 125.844 125.620 0.224 RESID 46 (K): HA 4.860 4.860 4.093 0.767 RESID 46 (K): CA 54.298 54.298 54.667 -0.369 RESID 46 (K): CB 35.443 35.443 32.854 2.589 RESID 46 (K): H 8.572 8.572 8.934 -0.362 RESID 47 (A): N 126.925 126.925 128.387 -1.462 RESID 47 (A): HA 5.251 5.251 5.065 0.186 RESID 47 (A): CA 50.712 50.712 50.373 0.339 RESID 47 (A): CB 23.887 23.887 21.276 2.611 RESID 47 (A): H 9.421 9.421 8.565 0.856 RESID 48 (R): N 122.897 122.897 124.091 -1.194 RESID 48 (R): HA 5.347 5.347 4.433 0.914 RESID 48 (R): CA 55.495 55.495 55.604 -0.109 RESID 48 (R): CB 32.687 32.687 31.584 1.103 RESID 48 (R): H 8.971 8.971 7.866 1.105 RESID 49 (F): N 125.947 125.947 126.573 -0.626 RESID 49 (F): HA 5.036 5.036 4.839 0.197 RESID 49 (F): CA 55.820 55.820 56.479 -0.659 RESID 49 (F): CB 41.379 41.379 40.629 0.750 RESID 49 (F): H 9.532 9.532 8.313 1.219 RESID 50 (M): N 117.441 117.441 123.993 -6.552 RESID 50 (M): HA 5.043 5.043 4.784 0.259 RESID 50 (M): CA 54.494 54.494 53.672 0.822 RESID 50 (M): CB 33.356 33.356 31.215 2.141 RESID 50 (M): H 8.463 8.463 7.906 0.557 RESID 51 (G): N 110.428 110.428 112.144 -1.716 RESID 51 (G): CA 44.748 44.748 44.401 0.347 RESID 51 (G): H 7.771 7.771 7.879 -0.108 RESID 52 (Y): N 115.879 115.879 120.591 -4.712 RESID 52 (Y): HA 4.635 4.635 4.676 -0.041 RESID 52 (Y): CA 58.678 58.678 60.788 -2.111 RESID 52 (Y): CB 41.034 41.034 40.100 0.934 RESID 52 (Y): H 8.714 8.714 8.836 -0.122 RESID 53 (T): N 117.451 117.451 119.856 -2.405 RESID 53 (T): HA 4.701 4.701 4.514 0.187 RESID 53 (T): CA 59.819 59.819 61.944 -2.124 RESID 53 (T): CB 70.062 70.062 70.658 -0.596 RESID 53 (T): H 7.561 7.561 8.048 -0.487 RESID 54 (K): N 124.003 124.003 124.634 -0.631 RESID 54 (K): HA 4.343 4.343 4.318 0.025 RESID 54 (K): CA 55.678 55.678 56.108 -0.430 RESID 54 (K): CB 34.155 34.155 32.628 1.527 RESID 54 (K): H 8.531 8.531 8.422 0.109 RESID 55 (L): N 121.974 121.974 120.161 1.813 RESID 55 (L): HA 4.519 4.519 4.577 -0.058 RESID 55 (L): CA 56.703 56.703 54.397 2.306 RESID 55 (L): CB 45.182 45.182 42.322 2.860 RESID 55 (L): H 8.099 8.099 7.692 0.407 RESID 56 (T): N 122.441 122.441 115.449 6.992 RESID 56 (T): HA 4.658 4.658 4.587 0.071 RESID 56 (T): CA 62.633 62.633 63.214 -0.581 RESID 56 (T): CB 69.256 69.256 69.624 -0.368 RESID 56 (T): H 7.980 7.980 7.746 0.234 RESID 57 (V): N 125.097 125.097 121.443 3.654 RESID 57 (V): HA 4.137 4.137 4.582 -0.445 RESID 57 (V): CA 61.399 61.399 61.216 0.183 RESID 57 (V): CB 35.290 35.290 36.103 -0.813 RESID 57 (V): H 9.314 9.314 8.953 0.361 RESID 58 (I): N 123.690 123.690 120.695 2.995 RESID 58 (I): HA 4.146 4.146 4.510 -0.364 RESID 58 (I): CA 61.340 61.340 60.620 0.720 RESID 58 (I): CB 41.556 41.556 41.068 0.488 RESID 58 (I): H 7.076 7.076 8.487 -1.411 RESID 59 (T): N 124.920 124.920 120.224 4.696 RESID 59 (T): HA 4.302 4.302 4.249 0.053 RESID 59 (T): CA 64.250 64.250 63.726 0.524 RESID 59 (T): CB 69.107 69.107 68.997 0.110 RESID 59 (T): H 8.981 8.981 8.935 0.046 RESID 60 (G): N 113.283 113.283 109.279 4.004 RESID 60 (G): CA 44.153 44.153 45.984 -1.831 RESID 60 (G): H 8.952 8.952 7.886 1.066 RESID 61 (K): N 119.343 119.343 121.198 -1.855 RESID 61 (K): HA 3.902 3.902 4.388 -0.486 RESID 61 (K): CA 58.796 58.796 57.834 0.962 RESID 61 (K): CB 33.104 33.104 32.892 0.212 RESID 61 (K): H 8.221 8.221 8.192 0.029 RESID 62 (D): N 116.584 116.584 120.098 -3.514 RESID 62 (D): HA 4.346 4.346 4.514 -0.168 RESID 62 (D): CA 55.107 55.107 54.595 0.512 RESID 62 (D): CB 40.311 40.311 41.031 -0.720 RESID 62 (D): H 8.664 8.664 8.280 0.384 RESID 63 (G): N 104.314 104.314 106.153 -1.839 RESID 63 (G): CA 46.108 46.108 45.306 0.802 RESID 63 (G): H 8.081 8.081 7.716 0.365 RESID 64 (K): N 118.980 118.980 118.328 0.652 RESID 64 (K): HA 4.132 4.132 4.469 -0.337 RESID 64 (K): CA 56.052 56.052 53.763 2.289 RESID 64 (K): CB 33.457 33.457 36.106 -2.649 RESID 64 (K): H 7.218 7.218 7.705 -0.487 RESID 65 (N): N 116.561 116.561 120.306 -3.745 RESID 65 (N): HA 4.775 4.775 4.759 0.016 RESID 65 (N): CA 51.997 51.997 53.652 -1.655 RESID 65 (N): CB 37.931 37.931 38.312 -0.381 RESID 65 (N): H 8.599 8.599 8.650 -0.051 RESID 66 (L): N 125.667 125.667 126.553 -0.886 RESID 66 (L): HA 4.282 4.282 3.969 0.313 RESID 66 (L): CA 56.524 56.524 58.424 -1.900 RESID 66 (L): CB 44.040 44.040 41.900 2.140 RESID 66 (L): H 9.476 9.476 8.978 0.498 RESID 67 (L): N 113.902 113.902 114.942 -1.040 RESID 67 (L): HA 4.409 4.409 4.481 -0.072 RESID 67 (L): CA 56.196 56.196 56.940 -0.744 RESID 67 (L): CB 42.199 42.199 41.869 0.330 RESID 67 (L): H 7.632 7.632 7.988 -0.356 RESID 68 (Y): N 118.205 118.205 117.426 0.779 RESID 68 (Y): HA 4.439 4.439 4.625 -0.186 RESID 68 (Y): CA 59.687 59.687 58.387 1.300 RESID 68 (Y): CB 39.234 39.234 39.647 -0.413 RESID 68 (Y): H 7.273 7.273 8.242 -0.969 RESID 69 (N): N 112.856 112.856 117.686 -4.830 RESID 69 (N): HA 4.672 4.672 4.830 -0.158 RESID 69 (N): CA 52.161 52.161 54.319 -2.159 RESID 69 (N): CB 38.723 38.723 41.035 -2.312 RESID 69 (N): H 7.522 7.522 8.088 -0.566 RESID 70 (G): N 104.336 104.336 106.238 -1.902 RESID 70 (G): CA 46.230 46.230 45.903 0.327 RESID 70 (G): H 7.333 7.333 8.107 -0.774 RESID 71 (T): N 115.586 115.586 116.419 -0.833 RESID 71 (T): HA 3.955 3.955 4.367 -0.412 RESID 71 (T): CA 66.395 66.395 63.086 3.309 RESID 71 (T): CB 68.565 68.565 69.259 -0.694 RESID 71 (T): H 7.985 7.985 8.306 -0.321 RESID 72 (A): N 117.985 117.985 122.580 -4.595 RESID 72 (A): HA 5.192 5.192 4.917 0.275 RESID 72 (A): CA 49.762 49.762 50.771 -1.009 RESID 72 (A): CB 23.334 23.334 21.674 1.660 RESID 72 (A): H 7.621 7.621 7.476 0.145 RESID 73 (K): N 115.606 115.606 123.240 -7.634 RESID 73 (K): HA 4.664 4.664 4.886 -0.222 RESID 73 (K): CA 55.293 55.293 56.337 -1.044 RESID 73 (K): CB 36.902 36.902 36.555 0.347 RESID 73 (K): H 8.527 8.527 8.790 -0.263 RESID 74 (M): N 125.163 125.163 121.431 3.732 RESID 74 (M): HA 4.803 4.803 4.821 -0.018 RESID 74 (M): CA 55.137 55.137 56.393 -1.256 RESID 74 (M): CB 32.012 32.012 33.674 -1.662 RESID 74 (M): H 8.980 8.980 8.808 0.172 RESID 75 (F): N 120.436 120.436 118.858 1.578 RESID 75 (F): HA 4.858 4.858 4.838 0.020 RESID 75 (F): CA 56.473 56.473 57.579 -1.106 RESID 75 (F): CB 41.018 41.018 39.787 1.231 RESID 75 (F): H 8.042 8.042 8.421 -0.379 RESID 76 (K): N 121.509 121.509 121.360 0.149 RESID 76 (K): HA 4.217 4.217 4.392 -0.175 RESID 76 (K): CA 56.856 56.856 55.833 1.024 RESID 76 (K): CB 35.568 35.568 34.305 1.263 RESID 76 (K): H 6.939 6.939 7.339 -0.400 RESID 77 (S): N 116.975 116.975 118.582 -1.607 RESID 77 (S): HA 5.264 5.264 4.873 0.391 RESID 77 (S): CA 56.777 56.777 57.943 -1.166 RESID 77 (S): CB 65.133 65.133 64.875 0.258 RESID 77 (S): H 8.213 8.213 8.518 -0.305 RESID 78 (D): N 124.581 124.581 125.215 -0.634 RESID 78 (D): HA 5.153 5.153 4.879 0.274 RESID 78 (D): CA 53.149 53.149 52.934 0.215 RESID 78 (D): CB 44.246 44.246 43.214 1.032 RESID 78 (D): H 9.438 9.438 8.760 0.678 RESID 79 (A): N 125.561 125.561 121.161 4.400 RESID 79 (A): HA 3.756 3.756 4.686 -0.930 RESID 79 (A): CA 52.943 52.943 50.911 2.032 RESID 79 (A): CB 19.678 19.678 21.671 -1.993 RESID 79 (A): H 8.612 8.612 8.317 0.295 RESID 80 (I): N 122.366 122.366 121.000 1.366 RESID 80 (I): HA 3.892 3.892 4.371 -0.479 RESID 80 (I): CA 60.473 60.473 60.396 0.077 RESID 80 (I): CB 38.791 38.791 39.090 -0.299 RESID 80 (I): H 8.170 8.170 7.953 0.217 RESID 81 (L): N 125.532 125.532 126.340 -0.808 RESID 81 (L): HA 4.740 4.740 4.775 -0.035 RESID 81 (L): CA 53.904 53.904 54.460 -0.556 RESID 81 (L): CB 43.881 43.881 42.725 1.156 RESID 81 (L): H 8.322 8.322 8.412 -0.090 RESID 82 (G): N 108.372 108.372 111.326 -2.954 RESID 82 (G): CA 43.830 43.830 46.284 -2.454 RESID 82 (G): H 8.841 8.841 8.784 0.057 RESID 83 (Q): N 120.869 120.869 117.338 3.531 RESID 83 (Q): HA 4.010 4.010 4.374 -0.364 RESID 83 (Q): CA 57.694 57.694 56.287 1.407 RESID 83 (Q): CB 28.845 28.845 29.407 -0.562 RESID 83 (Q): H 8.607 8.607 8.054 0.553 RESID 84 (N): N 115.867 115.867 121.142 -5.275 RESID 84 (N): HA 4.389 4.389 4.813 -0.424 RESID 84 (N): CA 54.010 54.010 52.845 1.165 RESID 84 (N): CB 37.554 37.554 37.695 -0.141 RESID 84 (N): H 8.693 8.693 8.362 0.331 RESID 85 (K): N 108.635 108.635 116.794 -8.159 RESID 85 (K): HA 3.503 3.503 3.892 -0.389 RESID 85 (K): CA 58.260 58.260 56.946 1.314 RESID 85 (K): CB 29.406 29.406 31.616 -2.210 RESID 85 (K): H 8.056 8.056 7.731 0.325 RESID 86 (V): N 116.401 116.401 118.959 -2.558 RESID 86 (V): HA 3.961 3.961 3.917 0.044 RESID 86 (V): CA 61.851 61.851 62.202 -0.351 RESID 86 (V): CB 33.329 33.329 32.352 0.976 RESID 86 (V): H 6.867 6.867 7.421 -0.554 RESID 87 (V): N 125.522 125.522 128.194 -2.672 RESID 87 (V): HA 3.881 3.881 3.813 0.068 RESID 87 (V): CA 64.044 64.044 62.223 1.821 RESID 87 (V): CB 31.751 31.751 29.146 2.604 RESID 87 (V): H 8.340 8.340 8.488 -0.148 RESID 88 (I): N 120.175 120.175 117.407 2.768 RESID 88 (I): HA 4.417 4.417 3.921 0.496 RESID 88 (I): CA 61.068 61.068 62.383 -1.315 RESID 88 (I): CB 39.827 39.827 38.302 1.525 RESID 88 (I): H 8.441 8.441 7.716 0.725 RESID 89 (G): N 108.028 108.028 104.808 3.220 RESID 89 (G): CA 46.084 46.084 44.897 1.187 RESID 89 (G): H 7.237 7.237 7.052 0.185 RESID 90 (W): N 115.373 115.373 117.324 -1.951 RESID 90 (W): HA 5.214 5.214 4.942 0.272 RESID 90 (W): CA 57.922 57.922 56.420 1.502 RESID 90 (W): CB 35.848 35.848 33.489 2.358 RESID 90 (W): H 9.234 9.234 8.027 1.206 RESID 91 (D): N 121.465 121.465 123.018 -1.553 RESID 91 (D): HA 5.721 5.721 4.926 0.795 RESID 91 (D): CA 54.299 54.299 52.672 1.627 RESID 91 (D): CB 42.900 42.900 40.005 2.896 RESID 91 (D): H 9.127 9.127 8.557 0.570 RESID 92 (K): N 120.982 120.982 122.199 -1.217 RESID 92 (K): HA 4.849 4.849 4.063 0.786 RESID 92 (K): CA 55.367 55.367 56.734 -1.367 RESID 92 (K): CB 37.035 37.035 31.419 5.616 RESID 92 (K): H 9.374 9.374 7.713 1.661 RESID 93 (Y): N 118.204 118.204 124.497 -6.293 RESID 93 (Y): HA 5.279 5.279 4.931 0.348 RESID 93 (Y): CA 55.940 55.940 58.737 -2.797 RESID 93 (Y): CB 39.898 39.898 39.604 0.294 RESID 93 (Y): H 7.840 7.840 7.897 -0.057 RESID 94 (F): N 117.039 117.039 116.634 0.405 RESID 94 (F): HA 5.810 5.810 5.009 0.801 RESID 94 (F): CA 56.340 56.340 57.294 -0.954 RESID 94 (F): CB 43.479 43.479 44.476 -0.997 RESID 94 (F): H 9.448 9.448 8.663 0.785 RESID 95 (E): N 122.322 122.322 122.796 -0.474 RESID 95 (E): HA 4.855 4.855 5.600 -0.745 RESID 95 (E): CA 54.866 54.866 55.973 -1.107 RESID 95 (E): CB 33.890 33.890 32.171 1.719 RESID 95 (E): H 9.395 9.395 9.327 0.068 RESID 96 (I): N 124.779 124.779 125.906 -1.127 RESID 96 (I): HA 4.629 4.629 4.671 -0.042 RESID 96 (I): CA 58.571 58.571 57.946 0.625 RESID 96 (I): CB 44.206 44.206 40.733 3.473 RESID 96 (I): H 9.298 9.298 8.747 0.551 RESID 97 (P): HA 4.554 4.554 4.614 -0.060 RESID 97 (P): CA 63.286 63.286 62.350 0.936 RESID 97 (P): CB 31.647 31.647 32.604 -0.957 RESID 98 (M): N 124.284 124.284 116.025 8.259 RESID 98 (M): HA 3.785 3.785 4.707 -0.922 RESID 98 (M): CA 60.531 60.531 55.872 4.659 RESID 98 (M): CB 33.260 33.260 33.651 -0.391 RESID 98 (M): H 8.441 8.441 8.088 0.353 RESID 99 (D): N 113.716 113.716 118.854 -5.138 RESID 99 (D): HA 4.476 4.476 4.802 -0.326 RESID 99 (D): CA 55.636 55.636 54.231 1.405 RESID 99 (D): CB 40.444 40.444 41.265 -0.821 RESID 99 (D): H 8.722 8.722 8.319 0.403 RESID 100 (A): N 117.791 117.791 120.851 -3.060 RESID 100 (A): HA 4.403 4.403 4.580 -0.177 RESID 100 (A): CA 52.322 52.322 51.848 0.474 RESID 100 (A): CB 20.921 20.921 19.720 1.201 RESID 100 (A): H 7.428 7.428 8.241 -0.813 RESID 101 (L): N 117.260 117.260 117.706 -0.446 RESID 101 (L): HA 4.441 4.441 4.481 -0.040 RESID 101 (L): CA 54.372 54.372 53.647 0.725 RESID 101 (L): CB 43.464 43.464 42.368 1.096 RESID 101 (L): H 7.063 7.063 7.660 -0.597 RESID 102 (Q): N 118.762 118.762 119.849 -1.087 RESID 102 (Q): HA 3.831 3.831 4.069 -0.238 RESID 102 (Q): CA 58.069 58.069 57.516 0.553 RESID 102 (Q): CB 30.266 30.266 29.337 0.929 RESID 102 (Q): H 9.006 9.006 8.604 0.402 RESID 103 (D): N 115.635 115.635 115.902 -0.267 RESID 103 (D): HA 4.389 4.389 4.697 -0.308 RESID 103 (D): CA 52.518 52.518 52.998 -0.480 RESID 103 (D): CB 41.524 41.524 43.188 -1.664 RESID 103 (D): H 7.915 7.915 7.813 0.102 RESID 104 (N): N 116.584 116.584 119.778 -3.194 RESID 104 (N): HA 4.268 4.268 4.385 -0.117 RESID 104 (N): CA 51.699 51.699 53.265 -1.566 RESID 104 (N): CB 35.783 35.783 37.352 -1.569 RESID 104 (N): H 7.930 7.930 8.486 -0.556 RESID 105 (S): N 113.212 113.212 112.356 0.856 RESID 105 (S): HA 5.201 5.201 4.847 0.354 RESID 105 (S): CA 57.800 57.800 56.865 0.935 RESID 105 (S): CB 66.764 66.764 66.417 0.347 RESID 105 (S): H 7.787 7.787 7.684 0.103 RESID 106 (I): N 116.188 116.188 121.473 -5.285 RESID 106 (I): HA 4.929 4.929 4.535 0.394 RESID 106 (I): CA 57.011 57.011 59.239 -2.228 RESID 106 (I): CB 42.277 42.277 41.651 0.626 RESID 106 (I): H 8.896 8.896 8.272 0.624 RESID 107 (Q): N 122.090 122.090 125.489 -3.399 RESID 107 (Q): HA 4.264 4.264 4.608 -0.344 RESID 107 (Q): CA 55.521 55.521 54.812 0.709 RESID 107 (Q): CB 33.421 33.421 32.429 0.992 RESID 107 (Q): H 7.300 7.300 8.468 -1.168 RESID 108 (I): N 125.164 125.164 125.713 -0.549 RESID 108 (I): HA 4.322 4.322 4.505 -0.183 RESID 108 (I): CA 60.122 60.122 60.499 -0.377 RESID 108 (I): CB 41.073 41.073 40.221 0.852 RESID 108 (I): H 8.609 8.609 8.050 0.559 RESID 109 (K): N 122.025 122.025 120.477 1.548 RESID 109 (K): HA 5.194 5.194 4.698 0.496 RESID 109 (K): CA 54.037 54.037 54.576 -0.539 RESID 109 (K): CB 36.354 36.354 36.507 -0.153 RESID 109 (K): H 8.217 8.217 8.680 -0.463 RESID 110 (A): N 120.594 120.594 121.009 -0.415 RESID 110 (A): HA 5.240 5.240 4.514 0.726 RESID 110 (A): CA 51.612 51.612 50.700 0.912 RESID 110 (A): CB 23.576 23.576 22.724 0.852 RESID 110 (A): H 8.799 8.799 7.931 0.868 RESID 111 (L): N 121.646 121.646 120.487 1.159 RESID 111 (L): HA 3.512 3.512 4.175 -0.663 RESID 111 (L): CA 55.346 55.346 54.932 0.414 RESID 111 (L): CB 45.286 45.286 41.856 3.429 RESID 111 (L): H 8.338 8.338 7.412 0.926 RESID 112 (S): N 120.259 120.259 122.034 -1.775 RESID 112 (S): HA 4.696 4.696 4.582 0.114 RESID 112 (S): CA 57.812 57.812 58.638 -0.826 RESID 112 (S): CB 63.515 63.515 64.163 -0.648 RESID 112 (S): H 8.781 8.781 8.349 0.432 RESID 113 (S): N 111.196 111.196 114.807 -3.611 RESID 113 (S): HA 4.376 4.376 4.626 -0.250 RESID 113 (S): CA 57.787 57.787 57.053 0.734 RESID 113 (S): CB 64.507 64.507 64.832 -0.325 RESID 113 (S): H 7.714 7.714 7.867 -0.153 RESID 114 (G): N 109.379 109.379 109.464 -0.085 RESID 114 (G): CA 47.633 47.633 47.002 0.631 RESID 114 (G): H 8.604 8.604 8.717 -0.113 RESID 115 (T): N 114.961 114.961 116.784 -1.823 RESID 115 (T): HA 4.197 4.197 3.916 0.281 RESID 115 (T): CA 60.982 60.982 63.670 -2.688 RESID 115 (T): CB 69.092 69.092 68.703 0.389 RESID 115 (T): H 8.563 8.563 8.227 0.336 RESID 116 (T): N 118.347 118.347 117.726 0.621 RESID 116 (T): HA 4.291 4.291 4.274 0.017 RESID 116 (T): CA 63.325 63.325 64.177 -0.852 RESID 116 (T): CB 70.133 70.133 69.520 0.613 RESID 116 (T): H 8.165 8.165 7.459 0.706 RESID 117 (F): N 124.654 124.654 126.059 -1.405 RESID 117 (F): HA 4.750 4.750 5.063 -0.313 RESID 117 (F): CA 57.862 57.862 57.059 0.803 RESID 117 (F): CB 41.858 41.858 41.987 -0.129 RESID 117 (F): H 8.743 8.743 8.514 0.229 RESID 118 (V): N 120.346 120.346 125.852 -5.506 RESID 118 (V): HA 4.172 4.172 4.107 0.065 RESID 118 (V): CA 61.661 61.661 60.790 0.871 RESID 118 (V): CB 33.699 33.699 33.614 0.085 RESID 118 (V): H 8.982 8.982 8.428 0.554 RESID 119 (Y): N 122.700 122.700 125.141 -2.441 RESID 119 (Y): HA 4.816 4.816 4.801 0.015 RESID 119 (Y): CA 57.229 57.229 56.233 0.996 RESID 119 (Y): CB 41.474 41.474 40.861 0.613 RESID 119 (Y): H 8.596 8.596 8.307 0.289 RESID 120 (S): N 115.100 115.100 118.463 -3.363 RESID 120 (S): HA 4.787 4.787 4.415 0.372 RESID 120 (S): CA 58.372 58.372 57.721 0.651 RESID 120 (S): CB 65.952 65.952 64.791 1.161 RESID 120 (S): H 8.896 8.896 8.366 0.530 RESID 121 (Q): N 120.667 120.667 118.314 2.353 RESID 121 (Q): HA 4.477 4.477 4.389 0.088 RESID 121 (Q): CA 55.807 55.807 55.022 0.785 RESID 121 (Q): CB 29.004 29.004 29.344 -0.340 RESID 121 (Q): H 9.890 9.890 8.250 1.640 RESID 122 (K): N 124.483 124.483 126.963 -2.480 RESID 122 (K): HA 4.689 4.689 4.139 0.550 RESID 122 (K): CA 55.656 55.656 57.170 -1.514 RESID 122 (K): CB 33.583 33.583 32.937 0.646 RESID 122 (K): H 8.490 8.490 8.583 -0.093 RESID 123 (I): N 125.688 125.688 127.021 -1.333 RESID 123 (I): HA 4.537 4.537 4.430 0.107 RESID 123 (I): CA 57.407 57.407 58.333 -0.926 RESID 123 (I): CB 38.308 38.308 38.517 -0.209 RESID 123 (I): H 8.619 8.619 7.919 0.700 RESID 124 (D): N 126.406 126.406 128.653 -2.247 RESID 124 (D): HA 4.981 4.981 4.765 0.216 RESID 124 (D): CA 54.125 54.125 56.846 -2.721 RESID 124 (D): CB 43.230 43.230 42.437 0.793 RESID 124 (D): H 8.478 8.478 8.147 0.331 RESID 125 (F): N 114.803 114.803 119.357 -4.554 RESID 125 (F): HA 5.054 5.054 5.040 0.013 RESID 125 (F): CA 55.698 55.698 55.915 -0.217 RESID 125 (F): CB 42.598 42.598 41.726 0.872 RESID 125 (F): H 7.887 7.887 8.159 -0.272 RESID 126 (E): N 118.039 118.039 120.296 -2.257 RESID 126 (E): HA 4.607 4.607 4.604 0.003 RESID 126 (E): CA 54.591 54.591 55.167 -0.576 RESID 126 (E): CB 33.121 33.121 32.457 0.664 RESID 126 (E): H 9.213 9.213 8.842 0.371 RESID 127 (R): N 119.397 119.397 123.603 -4.206 RESID 127 (R): HA 4.955 4.955 4.595 0.360 RESID 127 (R): CA 55.330 55.330 54.957 0.373 RESID 127 (R): CB 34.180 34.180 28.856 5.324 RESID 127 (R): H 8.413 8.413 8.684 -0.271 N HA C CA CB H RESID 3 (E): -2.828 -0.257 ----- 1.787 -0.069 0.153 RESID 4 (A): -1.617 -0.213 ----- 0.480 1.802 -0.349 RESID 5 (L): -1.079 0.095 ----- 1.258 2.259 0.273 RESID 6 (P): ----- -0.536 ----- 1.319 0.233 ----- RESID 7 (L): -3.639 0.013 ----- 0.830 3.016 -0.299 RESID 8 (Y): -5.654 0.195 ----- -0.431 0.682 -0.257 RESID 9 (Y): 3.705 -0.186 ----- 0.777 0.557 -0.378 RESID 10 (L): 2.110 0.372 ----- 0.322 0.372 -0.101 RESID 11 (Q): -1.316 0.071 ----- -0.947 2.172 0.191 RESID 12 (I): 0.406 0.546 ----- -0.211 0.920 0.707 RESID 13 (T): 8.593 0.832 ----- -3.538 1.409 1.030 RESID 14 (G): 3.411 ----- ----- 2.462 ----- 0.026 RESID 15 (I): -0.181 0.145 ----- 0.238 2.289 0.248 RESID 16 (T): -2.773 -0.532 ----- 0.667 -2.388 -0.371 RESID 17 (S): -2.776 0.836 ----- 1.965 1.991 0.636 RESID 18 (D): -4.926 -0.639 ----- -0.360 -1.493 1.365 RESID 19 (G): 3.724 ----- ----- 0.986 ----- 0.259 RESID 20 (N): 1.681 -0.241 ----- 0.297 -3.338 -0.616 RESID 21 (D): -2.018 -0.329 ----- 0.002 -0.595 -0.254 RESID 22 (F): -7.084 -0.557 ----- 0.829 0.352 -0.754 RESID 23 (A): -3.624 0.220 ----- -0.628 -0.105 -0.773 RESID 24 (W): 4.509 -0.665 ----- 1.754 -0.280 0.209 RESID 25 (D): 4.422 0.900 ----- -0.874 2.144 0.631 RESID 26 (N): 2.644 0.368 ----- -0.713 1.043 0.214 RESID 27 (L): -6.348 0.420 ----- -0.930 2.797 -0.935 RESID 28 (T): -2.648 0.382 ----- -1.251 1.352 0.298 RESID 29 (S): -3.038 -0.363 ----- 1.011 0.081 0.029 RESID 30 (S): -0.586 -0.452 ----- 1.614 -0.267 0.255 RESID 31 (Q): -0.683 0.175 ----- -0.653 1.106 -0.291 RESID 32 (T): -2.437 -0.037 ----- 0.572 -0.695 0.036 RESID 33 (K): -0.398 0.542 ----- -0.827 -0.517 0.007 RESID 34 (A): 3.553 -0.220 ----- -0.204 -0.806 0.023 RESID 35 (P): ----- -0.111 ----- 0.955 0.520 ----- RESID 36 (N): -0.141 0.292 ----- -0.040 1.786 0.688 RESID 37 (V): 2.442 -0.288 ----- 0.720 0.652 -0.099 RESID 38 (L): -3.734 -0.063 ----- -0.239 1.889 0.308 RESID 39 (K): -0.494 0.137 ----- -0.240 0.190 -1.281 RESID 40 (G): 0.309 ----- ----- -0.557 ----- 0.467 RESID 41 (N): -0.474 0.444 ----- 1.292 2.870 0.652 RESID 42 (K): 0.527 0.408 ----- 1.569 5.810 1.249 RESID 43 (L): -2.547 0.409 ----- -1.160 2.737 0.438 RESID 44 (Y): -3.061 0.326 ----- 0.454 1.578 -0.359 RESID 45 (V): -6.923 0.177 ----- -1.116 1.404 -0.298 RESID 46 (K): 0.224 0.767 ----- -0.369 2.589 -0.362 RESID 47 (A): -1.462 0.186 ----- 0.339 2.611 0.856 RESID 48 (R): -1.194 0.914 ----- -0.109 1.103 1.105 RESID 49 (F): -0.626 0.197 ----- -0.659 0.750 1.219 RESID 50 (M): -6.552 0.259 ----- 0.822 2.141 0.557 RESID 51 (G): -1.716 ----- ----- 0.347 ----- -0.108 RESID 52 (Y): -4.712 -0.041 ----- -2.111 0.934 -0.122 RESID 53 (T): -2.405 0.187 ----- -2.124 -0.596 -0.487 RESID 54 (K): -0.631 0.025 ----- -0.430 1.527 0.109 RESID 55 (L): 1.813 -0.058 ----- 2.306 2.860 0.407 RESID 56 (T): 6.992 0.071 ----- -0.581 -0.368 0.234 RESID 57 (V): 3.654 -0.445 ----- 0.183 -0.813 0.361 RESID 58 (I): 2.995 -0.364 ----- 0.720 0.488 -1.411 RESID 59 (T): 4.696 0.053 ----- 0.524 0.110 0.046 RESID 60 (G): 4.004 ----- ----- -1.831 ----- 1.066 RESID 61 (K): -1.855 -0.486 ----- 0.962 0.212 0.029 RESID 62 (D): -3.514 -0.168 ----- 0.512 -0.720 0.384 RESID 63 (G): -1.839 ----- ----- 0.802 ----- 0.365 RESID 64 (K): 0.652 -0.337 ----- 2.289 -2.649 -0.487 RESID 65 (N): -3.745 0.016 ----- -1.655 -0.381 -0.051 RESID 66 (L): -0.886 0.313 ----- -1.900 2.140 0.498 RESID 67 (L): -1.040 -0.072 ----- -0.744 0.330 -0.356 RESID 68 (Y): 0.779 -0.186 ----- 1.300 -0.413 -0.969 RESID 69 (N): -4.830 -0.158 ----- -2.159 -2.312 -0.566 RESID 70 (G): -1.902 ----- ----- 0.327 ----- -0.774 RESID 71 (T): -0.833 -0.412 ----- 3.309 -0.694 -0.321 RESID 72 (A): -4.595 0.275 ----- -1.009 1.660 0.145 RESID 73 (K): -7.634 -0.222 ----- -1.044 0.347 -0.263 RESID 74 (M): 3.732 -0.018 ----- -1.256 -1.662 0.172 RESID 75 (F): 1.578 0.020 ----- -1.106 1.231 -0.379 RESID 76 (K): 0.149 -0.175 ----- 1.024 1.263 -0.400 RESID 77 (S): -1.607 0.391 ----- -1.166 0.258 -0.305 RESID 78 (D): -0.634 0.274 ----- 0.215 1.032 0.678 RESID 79 (A): 4.400 -0.930 ----- 2.032 -1.993 0.295 RESID 80 (I): 1.366 -0.479 ----- 0.077 -0.299 0.217 RESID 81 (L): -0.808 -0.035 ----- -0.556 1.156 -0.090 RESID 82 (G): -2.954 ----- ----- -2.454 ----- 0.057 RESID 83 (Q): 3.531 -0.364 ----- 1.407 -0.562 0.553 RESID 84 (N): -5.275 -0.424 ----- 1.165 -0.141 0.331 RESID 85 (K): -8.159 -0.389 ----- 1.314 -2.210 0.325 RESID 86 (V): -2.558 0.044 ----- -0.351 0.976 -0.554 RESID 87 (V): -2.672 0.068 ----- 1.821 2.604 -0.148 RESID 88 (I): 2.768 0.496 ----- -1.315 1.525 0.725 RESID 89 (G): 3.220 ----- ----- 1.187 ----- 0.185 RESID 90 (W): -1.951 0.272 ----- 1.502 2.358 1.206 RESID 91 (D): -1.553 0.795 ----- 1.627 2.896 0.570 RESID 92 (K): -1.217 0.786 ----- -1.367 5.616 1.661 RESID 93 (Y): -6.293 0.348 ----- -2.797 0.294 -0.057 RESID 94 (F): 0.405 0.801 ----- -0.954 -0.997 0.785 RESID 95 (E): -0.474 -0.745 ----- -1.107 1.719 0.068 RESID 96 (I): -1.127 -0.042 ----- 0.625 3.473 0.551 RESID 97 (P): ----- -0.060 ----- 0.936 -0.957 ----- RESID 98 (M): 8.259 -0.922 ----- 4.659 -0.391 0.353 RESID 99 (D): -5.138 -0.326 ----- 1.405 -0.821 0.403 RESID 100 (A): -3.060 -0.177 ----- 0.474 1.201 -0.813 RESID 101 (L): -0.446 -0.040 ----- 0.725 1.096 -0.597 RESID 102 (Q): -1.087 -0.238 ----- 0.553 0.929 0.402 RESID 103 (D): -0.267 -0.308 ----- -0.480 -1.664 0.102 RESID 104 (N): -3.194 -0.117 ----- -1.566 -1.569 -0.556 RESID 105 (S): 0.856 0.354 ----- 0.935 0.347 0.103 RESID 106 (I): -5.285 0.394 ----- -2.228 0.626 0.624 RESID 107 (Q): -3.399 -0.344 ----- 0.709 0.992 -1.168 RESID 108 (I): -0.549 -0.183 ----- -0.377 0.852 0.559 RESID 109 (K): 1.548 0.496 ----- -0.539 -0.153 -0.463 RESID 110 (A): -0.415 0.726 ----- 0.912 0.852 0.868 RESID 111 (L): 1.159 -0.663 ----- 0.414 3.429 0.926 RESID 112 (S): -1.775 0.114 ----- -0.826 -0.648 0.432 RESID 113 (S): -3.611 -0.250 ----- 0.734 -0.325 -0.153 RESID 114 (G): -0.085 ----- ----- 0.631 ----- -0.113 RESID 115 (T): -1.823 0.281 ----- -2.688 0.389 0.336 RESID 116 (T): 0.621 0.017 ----- -0.852 0.613 0.706 RESID 117 (F): -1.405 -0.313 ----- 0.803 -0.129 0.229 RESID 118 (V): -5.506 0.065 ----- 0.871 0.085 0.554 RESID 119 (Y): -2.441 0.015 ----- 0.996 0.613 0.289 RESID 120 (S): -3.363 0.372 ----- 0.651 1.161 0.530 RESID 121 (Q): 2.353 0.088 ----- 0.785 -0.340 1.640 RESID 122 (K): -2.480 0.550 ----- -1.514 0.646 -0.093 RESID 123 (I): -1.333 0.107 ----- -0.926 -0.209 0.700 RESID 124 (D): -2.247 0.216 ----- -2.721 0.793 0.331 RESID 125 (F): -4.554 0.013 ----- -0.217 0.872 -0.272 RESID 126 (E): -2.257 0.003 ----- -0.576 0.664 0.371 RESID 127 (R): -4.206 0.360 ----- 0.373 5.324 -0.271 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 122 Average Difference: 0.971 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 116 Average Difference: -0.032 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 126 Average Difference: -0.079 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 116 Average Difference: -0.680 +/- 1.568 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 122 Average Difference: -0.135 +/- 0.574 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.546 -0.321 RESID 2 (A): CA 53.090 53.090 51.949 1.141 RESID 2 (A): CB 19.515 19.515 19.916 -0.401 RESID 3 (E): N 118.137 118.137 120.916 -2.779 RESID 3 (E): HA 4.145 4.145 4.413 -0.268 RESID 3 (E): CA 56.998 56.998 55.376 1.622 RESID 3 (E): CB 30.255 30.255 30.622 -0.367 RESID 3 (E): H 8.544 8.544 8.241 0.303 RESID 4 (A): N 122.826 122.826 124.456 -1.630 RESID 4 (A): HA 4.322 4.322 4.521 -0.199 RESID 4 (A): CA 52.088 52.088 51.811 0.277 RESID 4 (A): CB 19.640 19.640 17.884 1.756 RESID 4 (A): H 7.966 7.966 8.373 -0.407 RESID 5 (L): N 121.880 121.880 123.168 -1.288 RESID 5 (L): HA 4.640 4.640 4.541 0.099 RESID 5 (L): CA 53.103 53.103 51.860 1.243 RESID 5 (L): CB 42.954 42.954 40.753 2.201 RESID 5 (L): H 7.974 7.974 7.724 0.250 RESID 6 (P): HA 4.260 4.260 4.715 -0.456 RESID 6 (P): CA 63.103 63.103 62.071 1.032 RESID 6 (P): CB 32.731 32.731 32.426 0.305 RESID 7 (L): N 119.980 119.980 123.110 -3.130 RESID 7 (L): HA 4.277 4.277 4.206 0.071 RESID 7 (L): CA 56.196 56.196 55.772 0.424 RESID 7 (L): CB 44.044 44.044 42.000 2.044 RESID 7 (L): H 7.929 7.929 8.218 -0.289 RESID 8 (Y): N 119.529 119.529 123.920 -4.391 RESID 8 (Y): HA 4.970 4.970 4.973 -0.003 RESID 8 (Y): CA 55.908 55.908 55.371 0.537 RESID 8 (Y): CB 39.005 39.005 39.117 -0.112 RESID 8 (Y): H 8.357 8.357 8.840 -0.483 RESID 9 (Y): N 122.356 122.356 120.052 2.304 RESID 9 (Y): HA 4.432 4.432 4.712 -0.280 RESID 9 (Y): CA 58.389 58.389 57.389 1.000 RESID 9 (Y): CB 42.339 42.339 42.122 0.217 RESID 9 (Y): H 7.075 7.075 7.521 -0.446 RESID 10 (L): N 128.807 128.807 126.417 2.390 RESID 10 (L): HA 4.961 4.961 4.379 0.582 RESID 10 (L): CA 54.047 54.047 54.473 -0.426 RESID 10 (L): CB 45.521 45.521 43.959 1.562 RESID 10 (L): H 7.798 7.798 7.985 -0.187 RESID 11 (Q): N 121.025 121.025 122.923 -1.898 RESID 11 (Q): HA 4.416 4.416 4.816 -0.400 RESID 11 (Q): CA 54.289 54.289 54.442 -0.153 RESID 11 (Q): CB 34.098 34.098 33.343 0.755 RESID 11 (Q): H 8.008 8.008 8.242 -0.234 RESID 12 (I): N 125.160 125.160 122.465 2.695 RESID 12 (I): HA 4.249 4.249 3.747 0.502 RESID 12 (I): CA 63.553 63.553 63.175 0.378 RESID 12 (I): CB 38.447 38.447 37.506 0.941 RESID 12 (I): H 9.732 9.732 9.157 0.575 RESID 13 (T): N 117.703 117.703 108.810 8.893 RESID 13 (T): HA 4.701 4.701 3.943 0.758 RESID 13 (T): CA 61.698 61.698 65.233 -3.535 RESID 13 (T): CB 69.497 69.497 68.374 1.123 RESID 13 (T): H 9.296 9.296 8.404 0.892 RESID 14 (G): N 110.292 110.292 106.925 3.367 RESID 14 (G): CA 46.544 46.544 44.872 1.672 RESID 14 (G): H 7.996 7.996 8.066 -0.070 RESID 15 (I): N 120.779 120.779 122.053 -1.274 RESID 15 (I): HA 5.676 5.676 5.539 0.137 RESID 15 (I): CA 60.444 60.444 59.774 0.670 RESID 15 (I): CB 44.301 44.301 42.583 1.718 RESID 15 (I): H 9.027 9.027 8.788 0.239 RESID 16 (T): N 117.111 117.111 118.273 -1.162 RESID 16 (T): HA 4.127 4.127 4.613 -0.486 RESID 16 (T): CA 60.966 60.966 60.624 0.342 RESID 16 (T): CB 67.596 67.596 70.167 -2.571 RESID 16 (T): H 8.638 8.638 8.939 -0.301 RESID 17 (S): N 111.373 111.373 114.165 -2.792 RESID 17 (S): HA 5.502 5.502 5.058 0.444 RESID 17 (S): CA 57.321 57.321 54.569 2.752 RESID 17 (S): CB 66.997 66.997 65.923 1.074 RESID 17 (S): H 8.606 8.606 8.032 0.574 RESID 18 (D): N 119.183 119.183 123.515 -4.332 RESID 18 (D): HA 3.403 3.403 4.068 -0.665 RESID 18 (D): CA 56.382 56.382 55.619 0.763 RESID 18 (D): CB 39.421 39.421 40.551 -1.130 RESID 18 (D): H 9.272 9.272 8.164 1.109 RESID 19 (G): N 108.000 108.000 106.510 1.490 RESID 19 (G): CA 46.455 46.455 44.837 1.619 RESID 19 (G): H 7.880 7.880 7.802 0.078 RESID 20 (N): N 120.069 120.069 118.731 1.338 RESID 20 (N): HA 4.619 4.619 4.677 -0.058 RESID 20 (N): CA 52.236 52.236 52.639 -0.403 RESID 20 (N): CB 36.085 36.085 38.829 -2.744 RESID 20 (N): H 6.957 6.957 7.488 -0.531 RESID 21 (D): N 117.270 117.270 118.103 -0.833 RESID 21 (D): HA 4.108 4.108 4.476 -0.368 RESID 21 (D): CA 55.822 55.822 55.199 0.623 RESID 21 (D): CB 39.251 39.251 39.776 -0.526 RESID 21 (D): H 7.859 7.859 8.304 -0.445 RESID 22 (F): N 105.457 105.457 112.799 -7.342 RESID 22 (F): HA 3.230 3.230 3.771 -0.541 RESID 22 (F): CA 59.664 59.664 58.782 0.882 RESID 22 (F): CB 36.228 36.228 35.938 0.290 RESID 22 (F): H 6.915 6.915 7.627 -0.712 RESID 23 (A): N 118.515 118.515 122.034 -3.519 RESID 23 (A): HA 4.434 4.434 4.223 0.211 RESID 23 (A): CA 51.650 51.650 51.800 -0.150 RESID 23 (A): CB 17.963 17.963 17.770 0.193 RESID 23 (A): H 6.692 6.692 7.364 -0.672 RESID 24 (W): N 129.573 129.573 123.249 6.324 RESID 24 (W): HA 3.946 3.946 4.551 -0.605 RESID 24 (W): CA 59.969 59.969 58.372 1.597 RESID 24 (W): CB 29.788 29.788 29.893 -0.105 RESID 24 (W): H 8.660 8.660 7.823 0.837 RESID 25 (D): N 122.318 122.318 117.250 5.068 RESID 25 (D): HA 5.139 5.139 4.200 0.939 RESID 25 (D): CA 54.279 54.279 55.247 -0.968 RESID 25 (D): CB 42.699 42.699 40.400 2.300 RESID 25 (D): H 9.024 9.024 8.300 0.724 RESID 26 (N): N 121.192 121.192 119.375 1.817 RESID 26 (N): HA 5.113 5.113 4.583 0.530 RESID 26 (N): CA 53.635 53.635 53.972 -0.337 RESID 26 (N): CB 39.832 39.832 38.668 1.164 RESID 26 (N): H 8.724 8.724 8.463 0.261 RESID 27 (L): N 120.887 120.887 126.116 -5.229 RESID 27 (L): HA 4.965 4.965 4.381 0.584 RESID 27 (L): CA 53.516 53.516 55.164 -1.648 RESID 27 (L): CB 45.143 45.143 42.384 2.759 RESID 27 (L): H 7.717 7.717 7.986 -0.269 RESID 28 (T): N 111.864 111.864 114.968 -3.104 RESID 28 (T): HA 4.645 4.645 4.323 0.322 RESID 28 (T): CA 60.667 60.667 62.004 -1.337 RESID 28 (T): CB 71.081 71.081 69.587 1.494 RESID 28 (T): H 8.503 8.503 8.316 0.187 RESID 29 (S): N 114.057 114.057 116.820 -2.763 RESID 29 (S): HA 4.145 4.145 4.268 -0.123 RESID 29 (S): CA 61.268 61.268 61.082 0.186 RESID 29 (S): CB 63.402 63.402 63.121 0.281 RESID 29 (S): H 8.632 8.632 8.729 -0.097 RESID 30 (S): N 111.758 111.758 111.961 -0.203 RESID 30 (S): HA 4.438 4.438 4.550 -0.112 RESID 30 (S): CA 58.571 58.571 57.327 1.244 RESID 30 (S): CB 63.762 63.762 63.267 0.494 RESID 30 (S): H 7.840 7.840 7.602 0.238 RESID 31 (Q): N 121.686 121.686 122.812 -1.126 RESID 31 (Q): HA 4.330 4.330 4.175 0.155 RESID 31 (Q): CA 57.007 57.007 57.338 -0.331 RESID 31 (Q): CB 30.579 30.579 29.561 1.018 RESID 31 (Q): H 7.385 7.385 7.902 -0.517 RESID 32 (T): N 110.118 110.118 110.053 0.065 RESID 32 (T): HA 4.594 4.594 4.816 -0.222 RESID 32 (T): CA 61.696 61.696 61.172 0.524 RESID 32 (T): CB 69.776 69.776 70.917 -1.141 RESID 32 (T): H 8.275 8.275 8.379 -0.104 RESID 33 (K): N 120.068 120.068 120.471 -0.403 RESID 33 (K): HA 5.196 5.196 4.936 0.260 RESID 33 (K): CA 54.138 54.138 55.297 -1.159 RESID 33 (K): CB 35.450 35.450 36.012 -0.562 RESID 33 (K): H 7.418 7.418 7.501 -0.083 RESID 34 (A): N 128.412 128.412 127.270 1.142 RESID 34 (A): HA 4.242 4.242 4.404 -0.162 RESID 34 (A): CA 50.728 50.728 51.676 -0.948 RESID 34 (A): CB 17.487 17.487 18.177 -0.690 RESID 34 (A): H 8.652 8.652 8.804 -0.152 RESID 35 (P): HA 4.249 4.249 4.297 -0.048 RESID 35 (P): CA 64.902 64.902 64.422 0.480 RESID 35 (P): CB 32.737 32.737 32.337 0.399 RESID 36 (N): N 114.604 114.604 113.161 1.443 RESID 36 (N): HA 5.118 5.118 4.840 0.278 RESID 36 (N): CA 51.766 51.766 51.864 -0.098 RESID 36 (N): CB 42.006 42.006 41.170 0.836 RESID 36 (N): H 8.461 8.461 7.837 0.624 RESID 37 (V): N 122.749 122.749 120.720 2.029 RESID 37 (V): HA 3.640 3.640 4.002 -0.362 RESID 37 (V): CA 63.885 63.885 62.555 1.330 RESID 37 (V): CB 32.377 32.377 32.535 -0.158 RESID 37 (V): H 8.401 8.401 8.322 0.079 RESID 38 (L): N 127.355 127.355 131.566 -4.211 RESID 38 (L): HA 4.332 4.332 4.391 -0.059 RESID 38 (L): CA 54.051 54.051 53.595 0.456 RESID 38 (L): CB 41.542 41.542 39.146 2.396 RESID 38 (L): H 8.614 8.614 8.523 0.091 RESID 39 (K): N 121.057 121.057 123.095 -2.038 RESID 39 (K): HA 4.398 4.398 4.155 0.243 RESID 39 (K): CA 56.150 56.150 57.181 -1.031 RESID 39 (K): CB 33.264 33.264 32.885 0.379 RESID 39 (K): H 7.744 7.744 8.208 -0.464 RESID 40 (G): N 108.549 108.549 111.409 -2.860 RESID 40 (G): CA 44.866 44.866 44.611 0.255 RESID 40 (G): H 9.081 9.081 8.600 0.481 RESID 41 (N): N 116.858 116.858 117.533 -0.675 RESID 41 (N): HA 5.045 5.045 4.769 0.276 RESID 41 (N): CA 54.501 54.501 53.420 1.081 RESID 41 (N): CB 42.406 42.406 41.542 0.863 RESID 41 (N): H 9.194 9.194 9.026 0.168 RESID 42 (K): N 122.525 122.525 121.621 0.904 RESID 42 (K): HA 4.536 4.536 4.315 0.221 RESID 42 (K): CA 56.312 56.312 55.146 1.166 RESID 42 (K): CB 36.099 36.099 31.952 4.147 RESID 42 (K): H 9.008 9.008 8.591 0.417 RESID 43 (L): N 123.591 123.591 127.054 -3.463 RESID 43 (L): HA 4.286 4.286 4.283 0.003 RESID 43 (L): CA 53.263 53.263 53.458 -0.195 RESID 43 (L): CB 45.258 45.258 43.312 1.946 RESID 43 (L): H 8.646 8.646 8.852 -0.206 RESID 44 (Y): N 122.012 122.012 124.931 -2.919 RESID 44 (Y): HA 5.817 5.817 5.456 0.361 RESID 44 (Y): CA 56.192 56.192 56.508 -0.316 RESID 44 (Y): CB 41.330 41.330 39.446 1.884 RESID 44 (Y): H 8.332 8.332 8.960 -0.628 RESID 45 (V): N 115.435 115.435 122.055 -6.620 RESID 45 (V): HA 5.229 5.229 5.053 0.176 RESID 45 (V): CA 59.920 59.920 60.774 -0.854 RESID 45 (V): CB 37.170 37.170 35.944 1.226 RESID 45 (V): H 8.929 8.929 8.480 0.449 RESID 46 (K): N 125.844 125.844 126.694 -0.850 RESID 46 (K): HA 4.860 4.860 4.133 0.727 RESID 46 (K): CA 54.298 54.298 54.477 -0.179 RESID 46 (K): CB 35.443 35.443 32.500 2.943 RESID 46 (K): H 8.572 8.572 8.450 0.122 RESID 47 (A): N 126.925 126.925 126.050 0.875 RESID 47 (A): HA 5.251 5.251 4.532 0.719 RESID 47 (A): CA 50.712 50.712 51.210 -0.498 RESID 47 (A): CB 23.887 23.887 21.066 2.821 RESID 47 (A): H 9.421 9.421 7.977 1.444 RESID 48 (R): N 122.897 122.897 124.850 -1.953 RESID 48 (R): HA 5.347 5.347 4.647 0.700 RESID 48 (R): CA 55.495 55.495 54.843 0.652 RESID 48 (R): CB 32.687 32.687 30.146 2.541 RESID 48 (R): H 8.971 8.971 7.871 1.100 RESID 49 (F): N 125.947 125.947 127.855 -1.908 RESID 49 (F): HA 5.036 5.036 4.661 0.375 RESID 49 (F): CA 55.820 55.820 57.221 -1.401 RESID 49 (F): CB 41.379 41.379 39.078 2.301 RESID 49 (F): H 9.532 9.532 8.473 1.059 RESID 50 (M): N 117.441 117.441 123.766 -6.325 RESID 50 (M): HA 5.043 5.043 4.480 0.563 RESID 50 (M): CA 54.494 54.494 53.967 0.527 RESID 50 (M): CB 33.356 33.356 30.292 3.064 RESID 50 (M): H 8.463 8.463 8.398 0.065 RESID 51 (G): N 110.428 110.428 110.449 -0.021 RESID 51 (G): CA 44.748 44.748 44.484 0.264 RESID 51 (G): H 7.771 7.771 7.857 -0.086 RESID 52 (Y): N 115.879 115.879 119.807 -3.928 RESID 52 (Y): HA 4.635 4.635 4.491 0.144 RESID 52 (Y): CA 58.678 58.678 60.553 -1.875 RESID 52 (Y): CB 41.034 41.034 39.714 1.320 RESID 52 (Y): H 8.714 8.714 8.899 -0.185 RESID 53 (T): N 117.451 117.451 116.574 0.877 RESID 53 (T): HA 4.701 4.701 4.512 0.189 RESID 53 (T): CA 59.819 59.819 61.127 -1.308 RESID 53 (T): CB 70.062 70.062 70.686 -0.624 RESID 53 (T): H 7.561 7.561 8.121 -0.560 RESID 54 (K): N 124.003 124.003 124.778 -0.775 RESID 54 (K): HA 4.343 4.343 4.519 -0.176 RESID 54 (K): CA 55.678 55.678 55.781 -0.103 RESID 54 (K): CB 34.155 34.155 33.426 0.729 RESID 54 (K): H 8.531 8.531 8.620 -0.089 RESID 55 (L): N 121.974 121.974 122.830 -0.856 RESID 55 (L): HA 4.519 4.519 4.673 -0.154 RESID 55 (L): CA 56.703 56.703 54.253 2.450 RESID 55 (L): CB 45.182 45.182 41.332 3.850 RESID 55 (L): H 8.099 8.099 7.515 0.584 RESID 56 (T): N 122.441 122.441 117.713 4.728 RESID 56 (T): HA 4.658 4.658 4.636 0.022 RESID 56 (T): CA 62.633 62.633 63.373 -0.740 RESID 56 (T): CB 69.256 69.256 69.686 -0.430 RESID 56 (T): H 7.980 7.980 7.954 0.026 RESID 57 (V): N 125.097 125.097 126.784 -1.687 RESID 57 (V): HA 4.137 4.137 4.560 -0.423 RESID 57 (V): CA 61.399 61.399 61.175 0.223 RESID 57 (V): CB 35.290 35.290 35.521 -0.231 RESID 57 (V): H 9.314 9.314 9.331 -0.017 RESID 58 (I): N 123.690 123.690 124.658 -0.968 RESID 58 (I): HA 4.146 4.146 4.517 -0.371 RESID 58 (I): CA 61.340 61.340 60.632 0.708 RESID 58 (I): CB 41.556 41.556 40.201 1.355 RESID 58 (I): H 7.076 7.076 8.517 -1.441 RESID 59 (T): N 124.920 124.920 122.747 2.173 RESID 59 (T): HA 4.302 4.302 4.038 0.264 RESID 59 (T): CA 64.250 64.250 65.398 -1.148 RESID 59 (T): CB 69.107 69.107 69.131 -0.024 RESID 59 (T): H 8.981 8.981 8.745 0.236 RESID 60 (G): N 113.283 113.283 106.514 6.769 RESID 60 (G): CA 44.153 44.153 44.909 -0.756 RESID 60 (G): H 8.952 8.952 7.457 1.495 RESID 61 (K): N 119.343 119.343 120.888 -1.545 RESID 61 (K): HA 3.902 3.902 4.013 -0.111 RESID 61 (K): CA 58.796 58.796 58.796 0.000 RESID 61 (K): CB 33.104 33.104 32.496 0.608 RESID 61 (K): H 8.221 8.221 8.475 -0.254 RESID 62 (D): N 116.584 116.584 117.444 -0.860 RESID 62 (D): HA 4.346 4.346 4.460 -0.114 RESID 62 (D): CA 55.107 55.107 55.542 -0.435 RESID 62 (D): CB 40.311 40.311 40.813 -0.502 RESID 62 (D): H 8.664 8.664 8.320 0.344 RESID 63 (G): N 104.314 104.314 105.178 -0.864 RESID 63 (G): CA 46.108 46.108 45.126 0.982 RESID 63 (G): H 8.081 8.081 7.628 0.453 RESID 64 (K): N 118.980 118.980 118.571 0.409 RESID 64 (K): HA 4.132 4.132 4.533 -0.401 RESID 64 (K): CA 56.052 56.052 53.813 2.239 RESID 64 (K): CB 33.457 33.457 35.911 -2.454 RESID 64 (K): H 7.218 7.218 7.663 -0.445 RESID 65 (N): N 116.561 116.561 120.324 -3.763 RESID 65 (N): HA 4.775 4.775 4.777 -0.002 RESID 65 (N): CA 51.997 51.997 53.573 -1.576 RESID 65 (N): CB 37.931 37.931 38.067 -0.136 RESID 65 (N): H 8.599 8.599 8.541 0.058 RESID 66 (L): N 125.667 125.667 127.648 -1.981 RESID 66 (L): HA 4.282 4.282 4.021 0.261 RESID 66 (L): CA 56.524 56.524 57.743 -1.220 RESID 66 (L): CB 44.040 44.040 41.756 2.284 RESID 66 (L): H 9.476 9.476 8.914 0.562 RESID 67 (L): N 113.902 113.902 118.069 -4.167 RESID 67 (L): HA 4.409 4.409 4.313 0.096 RESID 67 (L): CA 56.196 56.196 57.150 -0.954 RESID 67 (L): CB 42.199 42.199 42.261 -0.062 RESID 67 (L): H 7.632 7.632 8.006 -0.374 RESID 68 (Y): N 118.205 118.205 117.355 0.850 RESID 68 (Y): HA 4.439 4.439 4.623 -0.184 RESID 68 (Y): CA 59.687 59.687 58.231 1.456 RESID 68 (Y): CB 39.234 39.234 39.438 -0.204 RESID 68 (Y): H 7.273 7.273 7.989 -0.716 RESID 69 (N): N 112.856 112.856 117.559 -4.703 RESID 69 (N): HA 4.672 4.672 4.607 0.065 RESID 69 (N): CA 52.161 52.161 54.808 -2.647 RESID 69 (N): CB 38.723 38.723 40.582 -1.859 RESID 69 (N): H 7.522 7.522 7.989 -0.467 RESID 70 (G): N 104.336 104.336 105.812 -1.476 RESID 70 (G): CA 46.230 46.230 45.658 0.572 RESID 70 (G): H 7.333 7.333 8.159 -0.826 RESID 71 (T): N 115.586 115.586 116.190 -0.604 RESID 71 (T): HA 3.955 3.955 4.246 -0.291 RESID 71 (T): CA 66.395 66.395 63.843 2.552 RESID 71 (T): CB 68.565 68.565 69.155 -0.590 RESID 71 (T): H 7.985 7.985 8.142 -0.157 RESID 72 (A): N 117.985 117.985 125.618 -7.633 RESID 72 (A): HA 5.192 5.192 4.687 0.505 RESID 72 (A): CA 49.762 49.762 51.991 -2.229 RESID 72 (A): CB 23.334 23.334 19.913 3.421 RESID 72 (A): H 7.621 7.621 7.685 -0.064 RESID 73 (K): N 115.606 115.606 122.172 -6.566 RESID 73 (K): HA 4.664 4.664 4.667 -0.003 RESID 73 (K): CA 55.293 55.293 54.922 0.371 RESID 73 (K): CB 36.902 36.902 35.139 1.763 RESID 73 (K): H 8.527 8.527 8.406 0.121 RESID 74 (M): N 125.163 125.163 122.956 2.207 RESID 74 (M): HA 4.803 4.803 4.876 -0.073 RESID 74 (M): CA 55.137 55.137 56.551 -1.414 RESID 74 (M): CB 32.012 32.012 33.364 -1.352 RESID 74 (M): H 8.980 8.980 9.030 -0.050 RESID 75 (F): N 120.436 120.436 123.341 -2.905 RESID 75 (F): HA 4.858 4.858 5.030 -0.172 RESID 75 (F): CA 56.473 56.473 56.645 -0.172 RESID 75 (F): CB 41.018 41.018 40.099 0.919 RESID 75 (F): H 8.042 8.042 8.701 -0.659 RESID 76 (K): N 121.509 121.509 121.067 0.442 RESID 76 (K): HA 4.217 4.217 4.462 -0.245 RESID 76 (K): CA 56.856 56.856 55.254 1.603 RESID 76 (K): CB 35.568 35.568 34.703 0.865 RESID 76 (K): H 6.939 6.939 7.289 -0.350 RESID 77 (S): N 116.975 116.975 118.777 -1.802 RESID 77 (S): HA 5.264 5.264 5.179 0.085 RESID 77 (S): CA 56.777 56.777 57.397 -0.620 RESID 77 (S): CB 65.133 65.133 64.027 1.106 RESID 77 (S): H 8.213 8.213 8.535 -0.322 RESID 78 (D): N 124.581 124.581 123.435 1.146 RESID 78 (D): HA 5.153 5.153 4.701 0.452 RESID 78 (D): CA 53.149 53.149 53.810 -0.661 RESID 78 (D): CB 44.246 44.246 43.300 0.946 RESID 78 (D): H 9.438 9.438 8.406 1.032 RESID 79 (A): N 125.561 125.561 122.994 2.567 RESID 79 (A): HA 3.756 3.756 4.400 -0.644 RESID 79 (A): CA 52.943 52.943 51.665 1.278 RESID 79 (A): CB 19.678 19.678 20.402 -0.724 RESID 79 (A): H 8.612 8.612 8.374 0.238 RESID 80 (I): N 122.366 122.366 122.172 0.194 RESID 80 (I): HA 3.892 3.892 4.274 -0.382 RESID 80 (I): CA 60.473 60.473 60.193 0.280 RESID 80 (I): CB 38.791 38.791 38.959 -0.168 RESID 80 (I): H 8.170 8.170 8.249 -0.079 RESID 81 (L): N 125.532 125.532 126.537 -1.005 RESID 81 (L): HA 4.740 4.740 4.766 -0.026 RESID 81 (L): CA 53.904 53.904 54.851 -0.947 RESID 81 (L): CB 43.881 43.881 42.285 1.595 RESID 81 (L): H 8.322 8.322 8.485 -0.163 RESID 82 (G): N 108.372 108.372 109.761 -1.389 RESID 82 (G): CA 43.830 43.830 45.579 -1.749 RESID 82 (G): H 8.841 8.841 8.516 0.325 RESID 83 (Q): N 120.869 120.869 118.377 2.492 RESID 83 (Q): HA 4.010 4.010 4.519 -0.509 RESID 83 (Q): CA 57.694 57.694 55.564 2.130 RESID 83 (Q): CB 28.845 28.845 28.203 0.642 RESID 83 (Q): H 8.607 8.607 8.304 0.303 RESID 84 (N): N 115.867 115.867 115.765 0.102 RESID 84 (N): HA 4.389 4.389 4.652 -0.263 RESID 84 (N): CA 54.010 54.010 53.498 0.512 RESID 84 (N): CB 37.554 37.554 37.725 -0.171 RESID 84 (N): H 8.693 8.693 7.920 0.773 RESID 85 (K): N 108.635 108.635 116.233 -7.598 RESID 85 (K): HA 3.503 3.503 3.949 -0.446 RESID 85 (K): CA 58.260 58.260 57.314 0.946 RESID 85 (K): CB 29.406 29.406 31.717 -2.311 RESID 85 (K): H 8.056 8.056 8.197 -0.141 RESID 86 (V): N 116.401 116.401 120.195 -3.794 RESID 86 (V): HA 3.961 3.961 3.950 0.011 RESID 86 (V): CA 61.851 61.851 62.660 -0.808 RESID 86 (V): CB 33.329 33.329 32.531 0.798 RESID 86 (V): H 6.867 6.867 7.457 -0.590 RESID 87 (V): N 125.522 125.522 129.034 -3.512 RESID 87 (V): HA 3.881 3.881 3.961 -0.080 RESID 87 (V): CA 64.044 64.044 62.496 1.548 RESID 87 (V): CB 31.751 31.751 29.804 1.947 RESID 87 (V): H 8.340 8.340 8.344 -0.004 RESID 88 (I): N 120.175 120.175 119.148 1.027 RESID 88 (I): HA 4.417 4.417 3.942 0.475 RESID 88 (I): CA 61.068 61.068 62.154 -1.086 RESID 88 (I): CB 39.827 39.827 38.200 1.627 RESID 88 (I): H 8.441 8.441 7.670 0.771 RESID 89 (G): N 108.028 108.028 105.166 2.862 RESID 89 (G): CA 46.084 46.084 44.960 1.124 RESID 89 (G): H 7.237 7.237 7.163 0.074 RESID 90 (W): N 115.373 115.373 118.154 -2.781 RESID 90 (W): HA 5.214 5.214 5.254 -0.040 RESID 90 (W): CA 57.922 57.922 56.133 1.789 RESID 90 (W): CB 35.848 35.848 33.322 2.526 RESID 90 (W): H 9.234 9.234 8.256 0.978 RESID 91 (D): N 121.465 121.465 124.492 -3.027 RESID 91 (D): HA 5.721 5.721 5.042 0.679 RESID 91 (D): CA 54.299 54.299 54.000 0.299 RESID 91 (D): CB 42.900 42.900 40.509 2.391 RESID 91 (D): H 9.127 9.127 8.679 0.448 RESID 92 (K): N 120.982 120.982 124.246 -3.264 RESID 92 (K): HA 4.849 4.849 4.319 0.530 RESID 92 (K): CA 55.367 55.367 54.412 0.955 RESID 92 (K): CB 37.035 37.035 31.439 5.596 RESID 92 (K): H 9.374 9.374 8.027 1.347 RESID 93 (Y): N 118.204 118.204 123.734 -5.530 RESID 93 (Y): HA 5.279 5.279 5.111 0.168 RESID 93 (Y): CA 55.940 55.940 57.203 -1.263 RESID 93 (Y): CB 39.898 39.898 38.959 0.939 RESID 93 (Y): H 7.840 7.840 8.451 -0.611 RESID 94 (F): N 117.039 117.039 120.928 -3.889 RESID 94 (F): HA 5.810 5.810 5.483 0.327 RESID 94 (F): CA 56.340 56.340 55.931 0.409 RESID 94 (F): CB 43.479 43.479 43.823 -0.344 RESID 94 (F): H 9.448 9.448 8.855 0.593 RESID 95 (E): N 122.322 122.322 122.277 0.045 RESID 95 (E): HA 4.855 4.855 4.963 -0.108 RESID 95 (E): CA 54.866 54.866 55.027 -0.161 RESID 95 (E): CB 33.890 33.890 30.833 3.057 RESID 95 (E): H 9.395 9.395 8.857 0.538 RESID 96 (I): N 124.779 124.779 123.648 1.131 RESID 96 (I): HA 4.629 4.629 4.324 0.305 RESID 96 (I): CA 58.571 58.571 59.307 -0.736 RESID 96 (I): CB 44.206 44.206 37.524 6.682 RESID 96 (I): H 9.298 9.298 8.446 0.852 RESID 97 (P): HA 4.554 4.554 4.400 0.154 RESID 97 (P): CA 63.286 63.286 63.133 0.153 RESID 97 (P): CB 31.647 31.647 32.612 -0.965 RESID 98 (M): N 124.284 124.284 117.499 6.785 RESID 98 (M): HA 3.785 3.785 4.384 -0.599 RESID 98 (M): CA 60.531 60.531 59.352 1.179 RESID 98 (M): CB 33.260 33.260 32.963 0.297 RESID 98 (M): H 8.441 8.441 7.962 0.479 RESID 99 (D): N 113.716 113.716 119.647 -5.931 RESID 99 (D): HA 4.476 4.476 4.512 -0.036 RESID 99 (D): CA 55.636 55.636 55.105 0.531 RESID 99 (D): CB 40.444 40.444 40.387 0.057 RESID 99 (D): H 8.722 8.722 8.554 0.168 RESID 100 (A): N 117.791 117.791 120.794 -3.003 RESID 100 (A): HA 4.403 4.403 4.327 0.075 RESID 100 (A): CA 52.322 52.322 51.852 0.470 RESID 100 (A): CB 20.921 20.921 18.507 2.414 RESID 100 (A): H 7.428 7.428 8.298 -0.870 RESID 101 (L): N 117.260 117.260 118.570 -1.310 RESID 101 (L): HA 4.441 4.441 4.492 -0.051 RESID 101 (L): CA 54.372 54.372 53.992 0.380 RESID 101 (L): CB 43.464 43.464 43.235 0.229 RESID 101 (L): H 7.063 7.063 7.457 -0.394 RESID 102 (Q): N 118.762 118.762 121.594 -2.832 RESID 102 (Q): HA 3.831 3.831 4.153 -0.322 RESID 102 (Q): CA 58.069 58.069 57.746 0.323 RESID 102 (Q): CB 30.266 30.266 29.300 0.966 RESID 102 (Q): H 9.006 9.006 8.566 0.440 RESID 103 (D): N 115.635 115.635 116.802 -1.167 RESID 103 (D): HA 4.389 4.389 4.735 -0.346 RESID 103 (D): CA 52.518 52.518 53.401 -0.883 RESID 103 (D): CB 41.524 41.524 42.968 -1.444 RESID 103 (D): H 7.915 7.915 7.879 0.036 RESID 104 (N): N 116.584 116.584 117.478 -0.894 RESID 104 (N): HA 4.268 4.268 4.245 0.023 RESID 104 (N): CA 51.699 51.699 52.435 -0.736 RESID 104 (N): CB 35.783 35.783 37.681 -1.898 RESID 104 (N): H 7.930 7.930 8.427 -0.497 RESID 105 (S): N 113.212 113.212 113.036 0.176 RESID 105 (S): HA 5.201 5.201 5.166 0.035 RESID 105 (S): CA 57.800 57.800 56.640 1.160 RESID 105 (S): CB 66.764 66.764 66.637 0.127 RESID 105 (S): H 7.787 7.787 7.457 0.331 RESID 106 (I): N 116.188 116.188 121.993 -5.805 RESID 106 (I): HA 4.929 4.929 4.585 0.344 RESID 106 (I): CA 57.011 57.011 59.347 -2.336 RESID 106 (I): CB 42.277 42.277 40.764 1.513 RESID 106 (I): H 8.896 8.896 8.783 0.113 RESID 107 (Q): N 122.090 122.090 126.976 -4.886 RESID 107 (Q): HA 4.264 4.264 4.933 -0.669 RESID 107 (Q): CA 55.521 55.521 54.313 1.208 RESID 107 (Q): CB 33.421 33.421 32.931 0.490 RESID 107 (Q): H 7.300 7.300 8.500 -1.200 RESID 108 (I): N 125.164 125.164 121.044 4.120 RESID 108 (I): HA 4.322 4.322 4.621 -0.299 RESID 108 (I): CA 60.122 60.122 59.897 0.225 RESID 108 (I): CB 41.073 41.073 42.966 -1.893 RESID 108 (I): H 8.609 8.609 8.356 0.253 RESID 109 (K): N 122.025 122.025 120.221 1.804 RESID 109 (K): HA 5.194 5.194 5.504 -0.310 RESID 109 (K): CA 54.037 54.037 54.539 -0.502 RESID 109 (K): CB 36.354 36.354 36.820 -0.466 RESID 109 (K): H 8.217 8.217 8.971 -0.754 RESID 110 (A): N 120.594 120.594 123.974 -3.380 RESID 110 (A): HA 5.240 5.240 5.143 0.097 RESID 110 (A): CA 51.612 51.612 50.243 1.369 RESID 110 (A): CB 23.576 23.576 23.237 0.339 RESID 110 (A): H 8.799 8.799 8.555 0.244 RESID 111 (L): N 121.646 121.646 122.103 -0.457 RESID 111 (L): HA 3.512 3.512 3.945 -0.433 RESID 111 (L): CA 55.346 55.346 54.452 0.894 RESID 111 (L): CB 45.286 45.286 41.363 3.923 RESID 111 (L): H 8.338 8.338 7.458 0.880 RESID 112 (S): N 120.259 120.259 121.783 -1.524 RESID 112 (S): HA 4.696 4.696 4.369 0.327 RESID 112 (S): CA 57.812 57.812 60.416 -2.604 RESID 112 (S): CB 63.515 63.515 64.415 -0.900 RESID 112 (S): H 8.781 8.781 8.599 0.182 RESID 113 (S): N 111.196 111.196 114.468 -3.272 RESID 113 (S): HA 4.376 4.376 4.593 -0.217 RESID 113 (S): CA 57.787 57.787 57.157 0.630 RESID 113 (S): CB 64.507 64.507 63.945 0.562 RESID 113 (S): H 7.714 7.714 7.635 0.079 RESID 114 (G): N 109.379 109.379 116.146 -6.767 RESID 114 (G): CA 47.633 47.633 47.382 0.251 RESID 114 (G): H 8.604 8.604 8.949 -0.345 RESID 115 (T): N 114.961 114.961 116.362 -1.401 RESID 115 (T): HA 4.197 4.197 4.564 -0.367 RESID 115 (T): CA 60.982 60.982 61.897 -0.915 RESID 115 (T): CB 69.092 69.092 70.855 -1.762 RESID 115 (T): H 8.563 8.563 8.133 0.430 RESID 116 (T): N 118.347 118.347 121.843 -3.496 RESID 116 (T): HA 4.291 4.291 4.260 0.031 RESID 116 (T): CA 63.325 63.325 64.346 -1.021 RESID 116 (T): CB 70.133 70.133 69.409 0.724 RESID 116 (T): H 8.165 8.165 7.983 0.182 RESID 117 (F): N 124.654 124.654 128.190 -3.536 RESID 117 (F): HA 4.750 4.750 4.956 -0.206 RESID 117 (F): CA 57.862 57.862 56.741 1.121 RESID 117 (F): CB 41.858 41.858 40.314 1.544 RESID 117 (F): H 8.743 8.743 8.656 0.087 RESID 118 (V): N 120.346 120.346 126.202 -5.856 RESID 118 (V): HA 4.172 4.172 3.781 0.391 RESID 118 (V): CA 61.661 61.661 62.194 -0.533 RESID 118 (V): CB 33.699 33.699 33.069 0.631 RESID 118 (V): H 8.982 8.982 8.367 0.615 RESID 119 (Y): N 122.700 122.700 126.930 -4.230 RESID 119 (Y): HA 4.816 4.816 4.737 0.079 RESID 119 (Y): CA 57.229 57.229 56.814 0.415 RESID 119 (Y): CB 41.474 41.474 38.864 2.611 RESID 119 (Y): H 8.596 8.596 8.126 0.470 RESID 120 (S): N 115.100 115.100 119.787 -4.687 RESID 120 (S): HA 4.787 4.787 4.412 0.375 RESID 120 (S): CA 58.372 58.372 58.011 0.361 RESID 120 (S): CB 65.952 65.952 65.067 0.885 RESID 120 (S): H 8.896 8.896 8.608 0.288 RESID 121 (Q): N 120.667 120.667 120.117 0.550 RESID 121 (Q): HA 4.477 4.477 4.248 0.229 RESID 121 (Q): CA 55.807 55.807 56.038 -0.231 RESID 121 (Q): CB 29.004 29.004 29.624 -0.620 RESID 121 (Q): H 9.890 9.890 8.405 1.485 RESID 122 (K): N 124.483 124.483 121.867 2.616 RESID 122 (K): HA 4.689 4.689 4.433 0.256 RESID 122 (K): CA 55.656 55.656 56.127 -0.471 RESID 122 (K): CB 33.583 33.583 33.187 0.396 RESID 122 (K): H 8.490 8.490 8.468 0.022 RESID 123 (I): N 125.688 125.688 127.816 -2.128 RESID 123 (I): HA 4.537 4.537 4.560 -0.023 RESID 123 (I): CA 57.407 57.407 58.271 -0.864 RESID 123 (I): CB 38.308 38.308 38.011 0.297 RESID 123 (I): H 8.619 8.619 8.223 0.396 RESID 124 (D): N 126.406 126.406 129.345 -2.939 RESID 124 (D): HA 4.981 4.981 4.783 0.198 RESID 124 (D): CA 54.125 54.125 55.831 -1.706 RESID 124 (D): CB 43.230 43.230 41.499 1.731 RESID 124 (D): H 8.478 8.478 8.102 0.376 RESID 125 (F): N 114.803 114.803 121.021 -6.218 RESID 125 (F): HA 5.054 5.054 4.956 0.098 RESID 125 (F): CA 55.698 55.698 55.764 -0.066 RESID 125 (F): CB 42.598 42.598 41.651 0.947 RESID 125 (F): H 7.887 7.887 8.483 -0.596 RESID 126 (E): N 118.039 118.039 120.488 -2.449 RESID 126 (E): HA 4.607 4.607 4.635 -0.028 RESID 126 (E): CA 54.591 54.591 54.918 -0.327 RESID 126 (E): CB 33.121 33.121 32.650 0.471 RESID 126 (E): H 9.213 9.213 8.855 0.358 RESID 127 (R): N 119.397 119.397 123.302 -3.905 RESID 127 (R): HA 4.955 4.955 4.658 0.297 RESID 127 (R): CA 55.330 55.330 54.726 0.604 RESID 127 (R): CB 34.180 34.180 30.741 3.439 RESID 127 (R): H 8.413 8.413 8.527 -0.114 N HA C CA CB H RESID 3 (E): -2.779 -0.268 ----- 1.622 -0.367 0.303 RESID 4 (A): -1.630 -0.199 ----- 0.277 1.756 -0.407 RESID 5 (L): -1.288 0.099 ----- 1.243 2.201 0.250 RESID 6 (P): ----- -0.456 ----- 1.032 0.305 ----- RESID 7 (L): -3.130 0.071 ----- 0.424 2.044 -0.289 RESID 8 (Y): -4.391 -0.003 ----- 0.537 -0.112 -0.483 RESID 9 (Y): 2.304 -0.280 ----- 1.000 0.217 -0.446 RESID 10 (L): 2.390 0.582 ----- -0.426 1.562 -0.187 RESID 11 (Q): -1.898 -0.400 ----- -0.153 0.755 -0.234 RESID 12 (I): 2.695 0.502 ----- 0.378 0.941 0.575 RESID 13 (T): 8.893 0.758 ----- -3.535 1.123 0.892 RESID 14 (G): 3.367 ----- ----- 1.672 ----- -0.070 RESID 15 (I): -1.274 0.137 ----- 0.670 1.718 0.239 RESID 16 (T): -1.162 -0.486 ----- 0.342 -2.571 -0.301 RESID 17 (S): -2.792 0.444 ----- 2.752 1.074 0.574 RESID 18 (D): -4.332 -0.665 ----- 0.763 -1.130 1.109 RESID 19 (G): 1.490 ----- ----- 1.619 ----- 0.078 RESID 20 (N): 1.338 -0.058 ----- -0.403 -2.744 -0.531 RESID 21 (D): -0.833 -0.368 ----- 0.623 -0.526 -0.445 RESID 22 (F): -7.342 -0.541 ----- 0.882 0.290 -0.712 RESID 23 (A): -3.519 0.211 ----- -0.150 0.193 -0.672 RESID 24 (W): 6.324 -0.605 ----- 1.597 -0.105 0.837 RESID 25 (D): 5.068 0.939 ----- -0.968 2.300 0.724 RESID 26 (N): 1.817 0.530 ----- -0.337 1.164 0.261 RESID 27 (L): -5.229 0.584 ----- -1.648 2.759 -0.269 RESID 28 (T): -3.104 0.322 ----- -1.337 1.494 0.187 RESID 29 (S): -2.763 -0.123 ----- 0.186 0.281 -0.097 RESID 30 (S): -0.203 -0.112 ----- 1.244 0.494 0.238 RESID 31 (Q): -1.126 0.155 ----- -0.331 1.018 -0.517 RESID 32 (T): 0.065 -0.222 ----- 0.524 -1.141 -0.104 RESID 33 (K): -0.403 0.260 ----- -1.159 -0.562 -0.083 RESID 34 (A): 1.142 -0.162 ----- -0.948 -0.690 -0.152 RESID 35 (P): ----- -0.048 ----- 0.480 0.399 ----- RESID 36 (N): 1.443 0.278 ----- -0.098 0.836 0.624 RESID 37 (V): 2.029 -0.362 ----- 1.330 -0.158 0.079 RESID 38 (L): -4.211 -0.059 ----- 0.456 2.396 0.091 RESID 39 (K): -2.038 0.243 ----- -1.031 0.379 -0.464 RESID 40 (G): -2.860 ----- ----- 0.255 ----- 0.481 RESID 41 (N): -0.675 0.276 ----- 1.081 0.863 0.168 RESID 42 (K): 0.904 0.221 ----- 1.166 4.147 0.417 RESID 43 (L): -3.463 0.003 ----- -0.195 1.946 -0.206 RESID 44 (Y): -2.919 0.361 ----- -0.316 1.884 -0.628 RESID 45 (V): -6.620 0.176 ----- -0.854 1.226 0.449 RESID 46 (K): -0.850 0.727 ----- -0.179 2.943 0.122 RESID 47 (A): 0.875 0.719 ----- -0.498 2.821 1.444 RESID 48 (R): -1.953 0.700 ----- 0.652 2.541 1.100 RESID 49 (F): -1.908 0.375 ----- -1.401 2.301 1.059 RESID 50 (M): -6.325 0.563 ----- 0.527 3.064 0.065 RESID 51 (G): -0.021 ----- ----- 0.264 ----- -0.086 RESID 52 (Y): -3.928 0.144 ----- -1.875 1.320 -0.185 RESID 53 (T): 0.877 0.189 ----- -1.308 -0.624 -0.560 RESID 54 (K): -0.775 -0.176 ----- -0.103 0.729 -0.089 RESID 55 (L): -0.856 -0.154 ----- 2.450 3.850 0.584 RESID 56 (T): 4.728 0.022 ----- -0.740 -0.430 0.026 RESID 57 (V): -1.687 -0.423 ----- 0.223 -0.231 -0.017 RESID 58 (I): -0.968 -0.371 ----- 0.708 1.355 -1.441 RESID 59 (T): 2.173 0.264 ----- -1.148 -0.024 0.236 RESID 60 (G): 6.769 ----- ----- -0.756 ----- 1.495 RESID 61 (K): -1.545 -0.111 ----- 0.000 0.608 -0.254 RESID 62 (D): -0.860 -0.114 ----- -0.435 -0.502 0.344 RESID 63 (G): -0.864 ----- ----- 0.982 ----- 0.453 RESID 64 (K): 0.409 -0.401 ----- 2.239 -2.454 -0.445 RESID 65 (N): -3.763 -0.002 ----- -1.576 -0.136 0.058 RESID 66 (L): -1.981 0.261 ----- -1.220 2.284 0.562 RESID 67 (L): -4.167 0.096 ----- -0.954 -0.062 -0.374 RESID 68 (Y): 0.850 -0.184 ----- 1.456 -0.204 -0.716 RESID 69 (N): -4.703 0.065 ----- -2.647 -1.859 -0.467 RESID 70 (G): -1.476 ----- ----- 0.572 ----- -0.826 RESID 71 (T): -0.604 -0.291 ----- 2.552 -0.590 -0.157 RESID 72 (A): -7.633 0.505 ----- -2.229 3.421 -0.064 RESID 73 (K): -6.566 -0.003 ----- 0.371 1.763 0.121 RESID 74 (M): 2.207 -0.073 ----- -1.414 -1.352 -0.050 RESID 75 (F): -2.905 -0.172 ----- -0.172 0.919 -0.659 RESID 76 (K): 0.442 -0.245 ----- 1.603 0.865 -0.350 RESID 77 (S): -1.802 0.085 ----- -0.620 1.106 -0.322 RESID 78 (D): 1.146 0.452 ----- -0.661 0.946 1.032 RESID 79 (A): 2.567 -0.644 ----- 1.278 -0.724 0.238 RESID 80 (I): 0.194 -0.382 ----- 0.280 -0.168 -0.079 RESID 81 (L): -1.005 -0.026 ----- -0.947 1.595 -0.163 RESID 82 (G): -1.389 ----- ----- -1.749 ----- 0.325 RESID 83 (Q): 2.492 -0.509 ----- 2.130 0.642 0.303 RESID 84 (N): 0.102 -0.263 ----- 0.512 -0.171 0.773 RESID 85 (K): -7.598 -0.446 ----- 0.946 -2.311 -0.141 RESID 86 (V): -3.794 0.011 ----- -0.808 0.798 -0.590 RESID 87 (V): -3.512 -0.080 ----- 1.548 1.947 -0.004 RESID 88 (I): 1.027 0.475 ----- -1.086 1.627 0.771 RESID 89 (G): 2.862 ----- ----- 1.124 ----- 0.074 RESID 90 (W): -2.781 -0.040 ----- 1.789 2.526 0.978 RESID 91 (D): -3.027 0.679 ----- 0.299 2.391 0.448 RESID 92 (K): -3.264 0.530 ----- 0.955 5.596 1.347 RESID 93 (Y): -5.530 0.168 ----- -1.263 0.939 -0.611 RESID 94 (F): -3.889 0.327 ----- 0.409 -0.344 0.593 RESID 95 (E): 0.045 -0.108 ----- -0.161 3.057 0.538 RESID 96 (I): 1.131 0.305 ----- -0.736 6.682 0.852 RESID 97 (P): ----- 0.154 ----- 0.153 -0.965 ----- RESID 98 (M): 6.785 -0.599 ----- 1.179 0.297 0.479 RESID 99 (D): -5.931 -0.036 ----- 0.531 0.057 0.168 RESID 100 (A): -3.003 0.075 ----- 0.470 2.414 -0.870 RESID 101 (L): -1.310 -0.051 ----- 0.380 0.229 -0.394 RESID 102 (Q): -2.832 -0.322 ----- 0.323 0.966 0.440 RESID 103 (D): -1.167 -0.346 ----- -0.883 -1.444 0.036 RESID 104 (N): -0.894 0.023 ----- -0.736 -1.898 -0.497 RESID 105 (S): 0.176 0.035 ----- 1.160 0.127 0.331 RESID 106 (I): -5.805 0.344 ----- -2.336 1.513 0.113 RESID 107 (Q): -4.886 -0.669 ----- 1.208 0.490 -1.200 RESID 108 (I): 4.120 -0.299 ----- 0.225 -1.893 0.253 RESID 109 (K): 1.804 -0.310 ----- -0.502 -0.466 -0.754 RESID 110 (A): -3.380 0.097 ----- 1.369 0.339 0.244 RESID 111 (L): -0.457 -0.433 ----- 0.894 3.923 0.880 RESID 112 (S): -1.524 0.327 ----- -2.604 -0.900 0.182 RESID 113 (S): -3.272 -0.217 ----- 0.630 0.562 0.079 RESID 114 (G): -6.767 ----- ----- 0.251 ----- -0.345 RESID 115 (T): -1.401 -0.367 ----- -0.915 -1.762 0.430 RESID 116 (T): -3.496 0.031 ----- -1.021 0.724 0.182 RESID 117 (F): -3.536 -0.206 ----- 1.121 1.544 0.087 RESID 118 (V): -5.856 0.391 ----- -0.533 0.631 0.615 RESID 119 (Y): -4.230 0.079 ----- 0.415 2.611 0.470 RESID 120 (S): -4.687 0.375 ----- 0.361 0.885 0.288 RESID 121 (Q): 0.550 0.229 ----- -0.231 -0.620 1.485 RESID 122 (K): 2.616 0.256 ----- -0.471 0.396 0.022 RESID 123 (I): -2.128 -0.023 ----- -0.864 0.297 0.396 RESID 124 (D): -2.939 0.198 ----- -1.706 1.731 0.376 RESID 125 (F): -6.218 0.098 ----- -0.066 0.947 -0.596 RESID 126 (E): -2.449 -0.028 ----- -0.327 0.471 0.358 RESID 127 (R): -3.905 0.297 ----- 0.604 3.439 -0.114 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 122 Average Difference: 1.310 +/- 3.157 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 116 Average Difference: -0.026 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 126 Average Difference: -0.069 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.776 ppm Count: 116 Average Difference: -0.779 +/- 1.603 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 122 Average Difference: -0.096 +/- 0.550 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.509 -0.284 RESID 2 (A): CA 53.090 53.090 51.995 1.095 RESID 2 (A): CB 19.515 19.515 19.697 -0.182 RESID 3 (E): N 118.137 118.137 120.640 -2.503 RESID 3 (E): HA 4.145 4.145 4.285 -0.140 RESID 3 (E): CA 56.998 56.998 56.157 0.841 RESID 3 (E): CB 30.255 30.255 30.647 -0.392 RESID 3 (E): H 8.544 8.544 8.230 0.314 RESID 4 (A): N 122.826 122.826 124.141 -1.315 RESID 4 (A): HA 4.322 4.322 4.484 -0.162 RESID 4 (A): CA 52.088 52.088 52.000 0.088 RESID 4 (A): CB 19.640 19.640 18.023 1.617 RESID 4 (A): H 7.966 7.966 8.312 -0.346 RESID 5 (L): N 121.880 121.880 123.924 -2.044 RESID 5 (L): HA 4.640 4.640 4.573 0.067 RESID 5 (L): CA 53.103 53.103 51.990 1.113 RESID 5 (L): CB 42.954 42.954 40.711 2.243 RESID 5 (L): H 7.974 7.974 7.820 0.154 RESID 6 (P): HA 4.260 4.260 4.763 -0.503 RESID 6 (P): CA 63.103 63.103 61.895 1.208 RESID 6 (P): CB 32.731 32.731 32.480 0.251 RESID 7 (L): N 119.980 119.980 122.727 -2.747 RESID 7 (L): HA 4.277 4.277 4.129 0.148 RESID 7 (L): CA 56.196 56.196 55.861 0.335 RESID 7 (L): CB 44.044 44.044 41.649 2.395 RESID 7 (L): H 7.929 7.929 8.047 -0.118 RESID 8 (Y): N 119.529 119.529 122.506 -2.977 RESID 8 (Y): HA 4.970 4.970 4.930 0.040 RESID 8 (Y): CA 55.908 55.908 55.740 0.168 RESID 8 (Y): CB 39.005 39.005 38.908 0.097 RESID 8 (Y): H 8.357 8.357 8.327 0.030 RESID 9 (Y): N 122.356 122.356 119.706 2.650 RESID 9 (Y): HA 4.432 4.432 4.662 -0.230 RESID 9 (Y): CA 58.389 58.389 57.554 0.835 RESID 9 (Y): CB 42.339 42.339 41.718 0.622 RESID 9 (Y): H 7.075 7.075 7.640 -0.565 RESID 10 (L): N 128.807 128.807 126.025 2.782 RESID 10 (L): HA 4.961 4.961 4.372 0.589 RESID 10 (L): CA 54.047 54.047 54.411 -0.364 RESID 10 (L): CB 45.521 45.521 44.013 1.508 RESID 10 (L): H 7.798 7.798 7.889 -0.091 RESID 11 (Q): N 121.025 121.025 123.165 -2.140 RESID 11 (Q): HA 4.416 4.416 4.691 -0.275 RESID 11 (Q): CA 54.289 54.289 55.035 -0.746 RESID 11 (Q): CB 34.098 34.098 31.945 2.153 RESID 11 (Q): H 8.008 8.008 8.220 -0.212 RESID 12 (I): N 125.160 125.160 127.202 -2.042 RESID 12 (I): HA 4.249 4.249 3.663 0.586 RESID 12 (I): CA 63.553 63.553 63.445 0.108 RESID 12 (I): CB 38.447 38.447 37.455 0.992 RESID 12 (I): H 9.732 9.732 8.927 0.805 RESID 13 (T): N 117.703 117.703 109.288 8.415 RESID 13 (T): HA 4.701 4.701 3.870 0.831 RESID 13 (T): CA 61.698 61.698 65.354 -3.656 RESID 13 (T): CB 69.497 69.497 68.229 1.268 RESID 13 (T): H 9.296 9.296 8.367 0.929 RESID 14 (G): N 110.292 110.292 106.646 3.646 RESID 14 (G): CA 46.544 46.544 44.167 2.377 RESID 14 (G): H 7.996 7.996 8.035 -0.039 RESID 15 (I): N 120.779 120.779 121.551 -0.772 RESID 15 (I): HA 5.676 5.676 5.300 0.376 RESID 15 (I): CA 60.444 60.444 60.535 -0.091 RESID 15 (I): CB 44.301 44.301 42.076 2.225 RESID 15 (I): H 9.027 9.027 8.802 0.225 RESID 16 (T): N 117.111 117.111 120.254 -3.143 RESID 16 (T): HA 4.127 4.127 4.525 -0.398 RESID 16 (T): CA 60.966 60.966 60.330 0.636 RESID 16 (T): CB 67.596 67.596 69.603 -2.007 RESID 16 (T): H 8.638 8.638 9.079 -0.441 RESID 17 (S): N 111.373 111.373 113.149 -1.776 RESID 17 (S): HA 5.502 5.502 4.715 0.787 RESID 17 (S): CA 57.321 57.321 56.501 0.820 RESID 17 (S): CB 66.997 66.997 66.412 0.585 RESID 17 (S): H 8.606 8.606 7.922 0.684 RESID 18 (D): N 119.183 119.183 122.045 -2.862 RESID 18 (D): HA 3.403 3.403 3.801 -0.398 RESID 18 (D): CA 56.382 56.382 57.173 -0.791 RESID 18 (D): CB 39.421 39.421 40.770 -1.349 RESID 18 (D): H 9.272 9.272 7.872 1.400 RESID 19 (G): N 108.000 108.000 104.075 3.925 RESID 19 (G): CA 46.455 46.455 44.961 1.494 RESID 19 (G): H 7.880 7.880 7.679 0.201 RESID 20 (N): N 120.069 120.069 119.246 0.823 RESID 20 (N): HA 4.619 4.619 4.850 -0.231 RESID 20 (N): CA 52.236 52.236 52.462 -0.227 RESID 20 (N): CB 36.085 36.085 39.508 -3.423 RESID 20 (N): H 6.957 6.957 7.665 -0.708 RESID 21 (D): N 117.270 117.270 118.216 -0.946 RESID 21 (D): HA 4.108 4.108 4.482 -0.374 RESID 21 (D): CA 55.822 55.822 55.763 0.059 RESID 21 (D): CB 39.251 39.251 38.824 0.427 RESID 21 (D): H 7.859 7.859 8.006 -0.147 RESID 22 (F): N 105.457 105.457 112.579 -7.122 RESID 22 (F): HA 3.230 3.230 3.951 -0.721 RESID 22 (F): CA 59.664 59.664 58.983 0.680 RESID 22 (F): CB 36.228 36.228 35.977 0.251 RESID 22 (F): H 6.915 6.915 7.798 -0.883 RESID 23 (A): N 118.515 118.515 122.261 -3.746 RESID 23 (A): HA 4.434 4.434 4.260 0.174 RESID 23 (A): CA 51.650 51.650 51.777 -0.127 RESID 23 (A): CB 17.963 17.963 17.559 0.404 RESID 23 (A): H 6.692 6.692 7.405 -0.713 RESID 24 (W): N 129.573 129.573 125.415 4.158 RESID 24 (W): HA 3.946 3.946 4.397 -0.451 RESID 24 (W): CA 59.969 59.969 59.943 0.026 RESID 24 (W): CB 29.788 29.788 29.625 0.164 RESID 24 (W): H 8.660 8.660 8.073 0.587 RESID 25 (D): N 122.318 122.318 117.066 5.252 RESID 25 (D): HA 5.139 5.139 4.234 0.905 RESID 25 (D): CA 54.279 54.279 55.903 -1.624 RESID 25 (D): CB 42.699 42.699 41.473 1.226 RESID 25 (D): H 9.024 9.024 8.214 0.810 RESID 26 (N): N 121.192 121.192 117.341 3.851 RESID 26 (N): HA 5.113 5.113 5.113 0.000 RESID 26 (N): CA 53.635 53.635 52.700 0.934 RESID 26 (N): CB 39.832 39.832 39.918 -0.086 RESID 26 (N): H 8.724 8.724 8.397 0.327 RESID 27 (L): N 120.887 120.887 124.630 -3.743 RESID 27 (L): HA 4.965 4.965 4.500 0.465 RESID 27 (L): CA 53.516 53.516 55.085 -1.569 RESID 27 (L): CB 45.143 45.143 42.473 2.670 RESID 27 (L): H 7.717 7.717 8.411 -0.694 RESID 28 (T): N 111.864 111.864 116.943 -5.079 RESID 28 (T): HA 4.645 4.645 4.383 0.262 RESID 28 (T): CA 60.667 60.667 62.010 -1.343 RESID 28 (T): CB 71.081 71.081 69.570 1.511 RESID 28 (T): H 8.503 8.503 8.397 0.106 RESID 29 (S): N 114.057 114.057 117.866 -3.809 RESID 29 (S): HA 4.145 4.145 4.562 -0.417 RESID 29 (S): CA 61.268 61.268 60.153 1.115 RESID 29 (S): CB 63.402 63.402 63.131 0.271 RESID 29 (S): H 8.632 8.632 8.785 -0.153 RESID 30 (S): N 111.758 111.758 111.434 0.324 RESID 30 (S): HA 4.438 4.438 4.635 -0.197 RESID 30 (S): CA 58.571 58.571 57.285 1.286 RESID 30 (S): CB 63.762 63.762 64.091 -0.329 RESID 30 (S): H 7.840 7.840 7.722 0.118 RESID 31 (Q): N 121.686 121.686 122.963 -1.277 RESID 31 (Q): HA 4.330 4.330 4.162 0.168 RESID 31 (Q): CA 57.007 57.007 57.953 -0.946 RESID 31 (Q): CB 30.579 30.579 29.425 1.154 RESID 31 (Q): H 7.385 7.385 7.652 -0.267 RESID 32 (T): N 110.118 110.118 110.742 -0.624 RESID 32 (T): HA 4.594 4.594 4.637 -0.043 RESID 32 (T): CA 61.696 61.696 61.296 0.400 RESID 32 (T): CB 69.776 69.776 70.529 -0.753 RESID 32 (T): H 8.275 8.275 8.416 -0.141 RESID 33 (K): N 120.068 120.068 121.201 -1.133 RESID 33 (K): HA 5.196 5.196 4.774 0.422 RESID 33 (K): CA 54.138 54.138 55.146 -1.008 RESID 33 (K): CB 35.450 35.450 35.785 -0.334 RESID 33 (K): H 7.418 7.418 7.354 0.064 RESID 34 (A): N 128.412 128.412 126.912 1.500 RESID 34 (A): HA 4.242 4.242 4.440 -0.198 RESID 34 (A): CA 50.728 50.728 51.336 -0.608 RESID 34 (A): CB 17.487 17.487 18.029 -0.542 RESID 34 (A): H 8.652 8.652 8.744 -0.092 RESID 35 (P): HA 4.249 4.249 4.325 -0.076 RESID 35 (P): CA 64.902 64.902 64.104 0.798 RESID 35 (P): CB 32.737 32.737 32.244 0.493 RESID 36 (N): N 114.604 114.604 115.117 -0.513 RESID 36 (N): HA 5.118 5.118 4.806 0.312 RESID 36 (N): CA 51.766 51.766 52.328 -0.562 RESID 36 (N): CB 42.006 42.006 41.408 0.598 RESID 36 (N): H 8.461 8.461 7.802 0.659 RESID 37 (V): N 122.749 122.749 123.645 -0.896 RESID 37 (V): HA 3.640 3.640 4.314 -0.674 RESID 37 (V): CA 63.885 63.885 61.910 1.975 RESID 37 (V): CB 32.377 32.377 30.954 1.423 RESID 37 (V): H 8.401 8.401 8.491 -0.090 RESID 38 (L): N 127.355 127.355 130.532 -3.177 RESID 38 (L): HA 4.332 4.332 4.200 0.132 RESID 38 (L): CA 54.051 54.051 55.092 -1.041 RESID 38 (L): CB 41.542 41.542 40.755 0.787 RESID 38 (L): H 8.614 8.614 7.901 0.713 RESID 39 (K): N 121.057 121.057 123.015 -1.958 RESID 39 (K): HA 4.398 4.398 4.352 0.046 RESID 39 (K): CA 56.150 56.150 56.006 0.144 RESID 39 (K): CB 33.264 33.264 33.328 -0.064 RESID 39 (K): H 7.744 7.744 8.372 -0.628 RESID 40 (G): N 108.549 108.549 108.895 -0.346 RESID 40 (G): CA 44.866 44.866 45.147 -0.281 RESID 40 (G): H 9.081 9.081 8.492 0.589 RESID 41 (N): N 116.858 116.858 117.910 -1.052 RESID 41 (N): HA 5.045 5.045 4.666 0.379 RESID 41 (N): CA 54.501 54.501 53.198 1.303 RESID 41 (N): CB 42.406 42.406 39.748 2.658 RESID 41 (N): H 9.194 9.194 8.591 0.603 RESID 42 (K): N 122.525 122.525 121.959 0.566 RESID 42 (K): HA 4.536 4.536 4.168 0.368 RESID 42 (K): CA 56.312 56.312 55.659 0.653 RESID 42 (K): CB 36.099 36.099 30.875 5.224 RESID 42 (K): H 9.008 9.008 7.577 1.431 RESID 43 (L): N 123.591 123.591 127.039 -3.448 RESID 43 (L): HA 4.286 4.286 4.230 0.056 RESID 43 (L): CA 53.263 53.263 53.744 -0.481 RESID 43 (L): CB 45.258 45.258 42.992 2.266 RESID 43 (L): H 8.646 8.646 8.757 -0.111 RESID 44 (Y): N 122.012 122.012 124.587 -2.575 RESID 44 (Y): HA 5.817 5.817 5.691 0.126 RESID 44 (Y): CA 56.192 56.192 55.987 0.205 RESID 44 (Y): CB 41.330 41.330 39.758 1.572 RESID 44 (Y): H 8.332 8.332 8.865 -0.533 RESID 45 (V): N 115.435 115.435 121.810 -6.375 RESID 45 (V): HA 5.229 5.229 5.151 0.078 RESID 45 (V): CA 59.920 59.920 60.894 -0.974 RESID 45 (V): CB 37.170 37.170 36.712 0.458 RESID 45 (V): H 8.929 8.929 8.703 0.226 RESID 46 (K): N 125.844 125.844 127.997 -2.153 RESID 46 (K): HA 4.860 4.860 4.652 0.208 RESID 46 (K): CA 54.298 54.298 54.630 -0.332 RESID 46 (K): CB 35.443 35.443 33.395 2.049 RESID 46 (K): H 8.572 8.572 8.969 -0.397 RESID 47 (A): N 126.925 126.925 127.741 -0.816 RESID 47 (A): HA 5.251 5.251 4.816 0.435 RESID 47 (A): CA 50.712 50.712 50.616 0.096 RESID 47 (A): CB 23.887 23.887 21.521 2.366 RESID 47 (A): H 9.421 9.421 8.951 0.470 RESID 48 (R): N 122.897 122.897 123.690 -0.793 RESID 48 (R): HA 5.347 5.347 4.468 0.879 RESID 48 (R): CA 55.495 55.495 54.929 0.566 RESID 48 (R): CB 32.687 32.687 30.367 2.320 RESID 48 (R): H 8.971 8.971 8.132 0.839 RESID 49 (F): N 125.947 125.947 128.150 -2.203 RESID 49 (F): HA 5.036 5.036 4.771 0.265 RESID 49 (F): CA 55.820 55.820 56.804 -0.985 RESID 49 (F): CB 41.379 41.379 39.056 2.323 RESID 49 (F): H 9.532 9.532 8.677 0.855 RESID 50 (M): N 117.441 117.441 123.761 -6.320 RESID 50 (M): HA 5.043 5.043 4.652 0.391 RESID 50 (M): CA 54.494 54.494 53.945 0.549 RESID 50 (M): CB 33.356 33.356 30.369 2.987 RESID 50 (M): H 8.463 8.463 8.267 0.196 RESID 51 (G): N 110.428 110.428 110.397 0.031 RESID 51 (G): CA 44.748 44.748 44.347 0.401 RESID 51 (G): H 7.771 7.771 7.714 0.057 RESID 52 (Y): N 115.879 115.879 120.042 -4.163 RESID 52 (Y): HA 4.635 4.635 4.637 -0.002 RESID 52 (Y): CA 58.678 58.678 60.422 -1.744 RESID 52 (Y): CB 41.034 41.034 39.870 1.165 RESID 52 (Y): H 8.714 8.714 8.789 -0.075 RESID 53 (T): N 117.451 117.451 117.283 0.168 RESID 53 (T): HA 4.701 4.701 4.515 0.186 RESID 53 (T): CA 59.819 59.819 61.449 -1.630 RESID 53 (T): CB 70.062 70.062 70.147 -0.085 RESID 53 (T): H 7.561 7.561 8.288 -0.727 RESID 54 (K): N 124.003 124.003 126.115 -2.112 RESID 54 (K): HA 4.343 4.343 4.549 -0.206 RESID 54 (K): CA 55.678 55.678 56.162 -0.484 RESID 54 (K): CB 34.155 34.155 32.614 1.540 RESID 54 (K): H 8.531 8.531 8.739 -0.208 RESID 55 (L): N 121.974 121.974 121.528 0.446 RESID 55 (L): HA 4.519 4.519 4.506 0.013 RESID 55 (L): CA 56.703 56.703 55.077 1.626 RESID 55 (L): CB 45.182 45.182 43.227 1.956 RESID 55 (L): H 8.099 8.099 7.367 0.732 RESID 56 (T): N 122.441 122.441 115.496 6.945 RESID 56 (T): HA 4.658 4.658 4.353 0.305 RESID 56 (T): CA 62.633 62.633 62.237 0.396 RESID 56 (T): CB 69.256 69.256 69.435 -0.179 RESID 56 (T): H 7.980 7.980 7.777 0.203 RESID 57 (V): N 125.097 125.097 125.301 -0.204 RESID 57 (V): HA 4.137 4.137 4.589 -0.452 RESID 57 (V): CA 61.399 61.399 61.161 0.238 RESID 57 (V): CB 35.290 35.290 36.266 -0.976 RESID 57 (V): H 9.314 9.314 8.974 0.340 RESID 58 (I): N 123.690 123.690 121.275 2.415 RESID 58 (I): HA 4.146 4.146 4.467 -0.321 RESID 58 (I): CA 61.340 61.340 60.861 0.479 RESID 58 (I): CB 41.556 41.556 40.344 1.212 RESID 58 (I): H 7.076 7.076 8.354 -1.278 RESID 59 (T): N 124.920 124.920 121.257 3.663 RESID 59 (T): HA 4.302 4.302 4.116 0.186 RESID 59 (T): CA 64.250 64.250 64.978 -0.728 RESID 59 (T): CB 69.107 69.107 69.120 -0.013 RESID 59 (T): H 8.981 8.981 8.950 0.031 RESID 60 (G): N 113.283 113.283 107.826 5.457 RESID 60 (G): CA 44.153 44.153 45.334 -1.181 RESID 60 (G): H 8.952 8.952 7.600 1.352 RESID 61 (K): N 119.343 119.343 121.183 -1.840 RESID 61 (K): HA 3.902 3.902 4.060 -0.158 RESID 61 (K): CA 58.796 58.796 58.727 0.069 RESID 61 (K): CB 33.104 33.104 32.512 0.592 RESID 61 (K): H 8.221 8.221 8.343 -0.122 RESID 62 (D): N 116.584 116.584 117.013 -0.429 RESID 62 (D): HA 4.346 4.346 4.482 -0.136 RESID 62 (D): CA 55.107 55.107 55.637 -0.530 RESID 62 (D): CB 40.311 40.311 40.915 -0.604 RESID 62 (D): H 8.664 8.664 8.412 0.252 RESID 63 (G): N 104.314 104.314 106.455 -2.141 RESID 63 (G): CA 46.108 46.108 45.249 0.859 RESID 63 (G): H 8.081 8.081 7.988 0.093 RESID 64 (K): N 118.980 118.980 118.998 -0.018 RESID 64 (K): HA 4.132 4.132 4.561 -0.429 RESID 64 (K): CA 56.052 56.052 53.856 2.196 RESID 64 (K): CB 33.457 33.457 34.508 -1.052 RESID 64 (K): H 7.218 7.218 7.623 -0.405 RESID 65 (N): N 116.561 116.561 120.449 -3.888 RESID 65 (N): HA 4.775 4.775 4.726 0.049 RESID 65 (N): CA 51.997 51.997 53.556 -1.558 RESID 65 (N): CB 37.931 37.931 38.242 -0.311 RESID 65 (N): H 8.599 8.599 8.863 -0.264 RESID 66 (L): N 125.667 125.667 126.842 -1.175 RESID 66 (L): HA 4.282 4.282 4.036 0.246 RESID 66 (L): CA 56.524 56.524 57.929 -1.405 RESID 66 (L): CB 44.040 44.040 41.888 2.152 RESID 66 (L): H 9.476 9.476 8.617 0.859 RESID 67 (L): N 113.902 113.902 116.614 -2.712 RESID 67 (L): HA 4.409 4.409 4.497 -0.088 RESID 67 (L): CA 56.196 56.196 56.484 -0.288 RESID 67 (L): CB 42.199 42.199 41.861 0.338 RESID 67 (L): H 7.632 7.632 8.027 -0.395 RESID 68 (Y): N 118.205 118.205 117.509 0.696 RESID 68 (Y): HA 4.439 4.439 4.726 -0.287 RESID 68 (Y): CA 59.687 59.687 57.137 2.550 RESID 68 (Y): CB 39.234 39.234 39.723 -0.489 RESID 68 (Y): H 7.273 7.273 8.315 -1.042 RESID 69 (N): N 112.856 112.856 118.857 -6.001 RESID 69 (N): HA 4.672 4.672 4.635 0.037 RESID 69 (N): CA 52.161 52.161 54.531 -2.370 RESID 69 (N): CB 38.723 38.723 40.363 -1.640 RESID 69 (N): H 7.522 7.522 7.710 -0.188 RESID 70 (G): N 104.336 104.336 105.795 -1.459 RESID 70 (G): CA 46.230 46.230 45.055 1.175 RESID 70 (G): H 7.333 7.333 7.893 -0.560 RESID 71 (T): N 115.586 115.586 117.016 -1.430 RESID 71 (T): HA 3.955 3.955 4.273 -0.318 RESID 71 (T): CA 66.395 66.395 63.956 2.439 RESID 71 (T): CB 68.565 68.565 69.637 -1.072 RESID 71 (T): H 7.985 7.985 8.017 -0.032 RESID 72 (A): N 117.985 117.985 121.495 -3.510 RESID 72 (A): HA 5.192 5.192 5.459 -0.267 RESID 72 (A): CA 49.762 49.762 49.759 0.003 RESID 72 (A): CB 23.334 23.334 21.860 1.474 RESID 72 (A): H 7.621 7.621 7.381 0.240 RESID 73 (K): N 115.606 115.606 122.472 -6.866 RESID 73 (K): HA 4.664 4.664 4.743 -0.079 RESID 73 (K): CA 55.293 55.293 56.172 -0.879 RESID 73 (K): CB 36.902 36.902 35.991 0.911 RESID 73 (K): H 8.527 8.527 8.307 0.220 RESID 74 (M): N 125.163 125.163 121.077 4.086 RESID 74 (M): HA 4.803 4.803 5.135 -0.332 RESID 74 (M): CA 55.137 55.137 56.501 -1.364 RESID 74 (M): CB 32.012 32.012 33.817 -1.805 RESID 74 (M): H 8.980 8.980 8.663 0.317 RESID 75 (F): N 120.436 120.436 118.761 1.675 RESID 75 (F): HA 4.858 4.858 4.980 -0.122 RESID 75 (F): CA 56.473 56.473 56.434 0.039 RESID 75 (F): CB 41.018 41.018 39.981 1.037 RESID 75 (F): H 8.042 8.042 8.491 -0.449 RESID 76 (K): N 121.509 121.509 120.826 0.683 RESID 76 (K): HA 4.217 4.217 4.388 -0.171 RESID 76 (K): CA 56.856 56.856 55.722 1.133 RESID 76 (K): CB 35.568 35.568 34.427 1.141 RESID 76 (K): H 6.939 6.939 7.521 -0.582 RESID 77 (S): N 116.975 116.975 118.687 -1.712 RESID 77 (S): HA 5.264 5.264 5.202 0.062 RESID 77 (S): CA 56.777 56.777 57.587 -0.810 RESID 77 (S): CB 65.133 65.133 64.618 0.515 RESID 77 (S): H 8.213 8.213 8.496 -0.283 RESID 78 (D): N 124.581 124.581 125.714 -1.133 RESID 78 (D): HA 5.153 5.153 4.772 0.381 RESID 78 (D): CA 53.149 53.149 54.977 -1.828 RESID 78 (D): CB 44.246 44.246 43.358 0.888 RESID 78 (D): H 9.438 9.438 8.639 0.799 RESID 79 (A): N 125.561 125.561 125.397 0.164 RESID 79 (A): HA 3.756 3.756 4.490 -0.734 RESID 79 (A): CA 52.943 52.943 52.013 0.930 RESID 79 (A): CB 19.678 19.678 19.782 -0.104 RESID 79 (A): H 8.612 8.612 8.500 0.112 RESID 80 (I): N 122.366 122.366 125.186 -2.820 RESID 80 (I): HA 3.892 3.892 4.194 -0.302 RESID 80 (I): CA 60.473 60.473 60.670 -0.197 RESID 80 (I): CB 38.791 38.791 38.919 -0.128 RESID 80 (I): H 8.170 8.170 8.284 -0.114 RESID 81 (L): N 125.532 125.532 126.711 -1.179 RESID 81 (L): HA 4.740 4.740 4.935 -0.195 RESID 81 (L): CA 53.904 53.904 53.895 0.009 RESID 81 (L): CB 43.881 43.881 42.792 1.089 RESID 81 (L): H 8.322 8.322 8.628 -0.306 RESID 82 (G): N 108.372 108.372 110.746 -2.374 RESID 82 (G): CA 43.830 43.830 45.074 -1.244 RESID 82 (G): H 8.841 8.841 8.882 -0.041 RESID 83 (Q): N 120.869 120.869 119.779 1.090 RESID 83 (Q): HA 4.010 4.010 3.844 0.166 RESID 83 (Q): CA 57.694 57.694 58.376 -0.682 RESID 83 (Q): CB 28.845 28.845 26.650 2.195 RESID 83 (Q): H 8.607 8.607 7.909 0.698 RESID 84 (N): N 115.867 115.867 120.841 -4.974 RESID 84 (N): HA 4.389 4.389 4.613 -0.224 RESID 84 (N): CA 54.010 54.010 53.338 0.672 RESID 84 (N): CB 37.554 37.554 38.290 -0.736 RESID 84 (N): H 8.693 8.693 8.304 0.389 RESID 85 (K): N 108.635 108.635 115.448 -6.813 RESID 85 (K): HA 3.503 3.503 3.914 -0.411 RESID 85 (K): CA 58.260 58.260 57.026 1.234 RESID 85 (K): CB 29.406 29.406 31.130 -1.724 RESID 85 (K): H 8.056 8.056 7.787 0.269 RESID 86 (V): N 116.401 116.401 120.033 -3.632 RESID 86 (V): HA 3.961 3.961 3.970 -0.009 RESID 86 (V): CA 61.851 61.851 62.091 -0.240 RESID 86 (V): CB 33.329 33.329 33.095 0.234 RESID 86 (V): H 6.867 6.867 7.556 -0.689 RESID 87 (V): N 125.522 125.522 128.615 -3.093 RESID 87 (V): HA 3.881 3.881 3.941 -0.060 RESID 87 (V): CA 64.044 64.044 62.520 1.524 RESID 87 (V): CB 31.751 31.751 29.964 1.787 RESID 87 (V): H 8.340 8.340 8.336 0.004 RESID 88 (I): N 120.175 120.175 117.513 2.662 RESID 88 (I): HA 4.417 4.417 4.006 0.411 RESID 88 (I): CA 61.068 61.068 62.042 -0.974 RESID 88 (I): CB 39.827 39.827 38.356 1.471 RESID 88 (I): H 8.441 8.441 7.682 0.759 RESID 89 (G): N 108.028 108.028 105.584 2.444 RESID 89 (G): CA 46.084 46.084 44.969 1.115 RESID 89 (G): H 7.237 7.237 7.014 0.223 RESID 90 (W): N 115.373 115.373 118.434 -3.061 RESID 90 (W): HA 5.214 5.214 5.331 -0.117 RESID 90 (W): CA 57.922 57.922 56.124 1.798 RESID 90 (W): CB 35.848 35.848 33.315 2.533 RESID 90 (W): H 9.234 9.234 8.363 0.871 RESID 91 (D): N 121.465 121.465 124.651 -3.186 RESID 91 (D): HA 5.721 5.721 4.899 0.822 RESID 91 (D): CA 54.299 54.299 53.844 0.455 RESID 91 (D): CB 42.900 42.900 39.997 2.903 RESID 91 (D): H 9.127 9.127 8.950 0.177 RESID 92 (K): N 120.982 120.982 123.319 -2.337 RESID 92 (K): HA 4.849 4.849 4.503 0.346 RESID 92 (K): CA 55.367 55.367 55.349 0.019 RESID 92 (K): CB 37.035 37.035 32.998 4.037 RESID 92 (K): H 9.374 9.374 8.105 1.269 RESID 93 (Y): N 118.204 118.204 120.934 -2.730 RESID 93 (Y): HA 5.279 5.279 5.264 0.015 RESID 93 (Y): CA 55.940 55.940 56.395 -0.455 RESID 93 (Y): CB 39.898 39.898 40.623 -0.725 RESID 93 (Y): H 7.840 7.840 8.317 -0.477 RESID 94 (F): N 117.039 117.039 119.249 -2.210 RESID 94 (F): HA 5.810 5.810 4.996 0.814 RESID 94 (F): CA 56.340 56.340 56.987 -0.647 RESID 94 (F): CB 43.479 43.479 43.186 0.293 RESID 94 (F): H 9.448 9.448 9.165 0.283 RESID 95 (E): N 122.322 122.322 124.486 -2.164 RESID 95 (E): HA 4.855 4.855 5.160 -0.305 RESID 95 (E): CA 54.866 54.866 55.088 -0.222 RESID 95 (E): CB 33.890 33.890 29.905 3.985 RESID 95 (E): H 9.395 9.395 9.097 0.298 RESID 96 (I): N 124.779 124.779 120.525 4.254 RESID 96 (I): HA 4.629 4.629 4.581 0.048 RESID 96 (I): CA 58.571 58.571 58.883 -0.312 RESID 96 (I): CB 44.206 44.206 37.398 6.808 RESID 96 (I): H 9.298 9.298 8.476 0.822 RESID 97 (P): HA 4.554 4.554 4.652 -0.098 RESID 97 (P): CA 63.286 63.286 62.782 0.504 RESID 97 (P): CB 31.647 31.647 32.940 -1.293 RESID 98 (M): N 124.284 124.284 117.243 7.041 RESID 98 (M): HA 3.785 3.785 4.439 -0.654 RESID 98 (M): CA 60.531 60.531 58.250 2.281 RESID 98 (M): CB 33.260 33.260 33.603 -0.343 RESID 98 (M): H 8.441 8.441 8.741 -0.300 RESID 99 (D): N 113.716 113.716 120.058 -6.342 RESID 99 (D): HA 4.476 4.476 4.409 0.067 RESID 99 (D): CA 55.636 55.636 56.701 -1.065 RESID 99 (D): CB 40.444 40.444 41.385 -0.941 RESID 99 (D): H 8.722 8.722 8.847 -0.125 RESID 100 (A): N 117.791 117.791 119.376 -1.585 RESID 100 (A): HA 4.403 4.403 4.763 -0.360 RESID 100 (A): CA 52.322 52.322 51.097 1.225 RESID 100 (A): CB 20.921 20.921 18.815 2.106 RESID 100 (A): H 7.428 7.428 8.269 -0.841 RESID 101 (L): N 117.260 117.260 118.840 -1.580 RESID 101 (L): HA 4.441 4.441 4.518 -0.077 RESID 101 (L): CA 54.372 54.372 53.905 0.467 RESID 101 (L): CB 43.464 43.464 43.171 0.293 RESID 101 (L): H 7.063 7.063 7.483 -0.420 RESID 102 (Q): N 118.762 118.762 120.715 -1.953 RESID 102 (Q): HA 3.831 3.831 4.132 -0.301 RESID 102 (Q): CA 58.069 58.069 58.017 0.052 RESID 102 (Q): CB 30.266 30.266 29.360 0.906 RESID 102 (Q): H 9.006 9.006 8.721 0.285 RESID 103 (D): N 115.635 115.635 117.088 -1.453 RESID 103 (D): HA 4.389 4.389 4.670 -0.281 RESID 103 (D): CA 52.518 52.518 53.030 -0.512 RESID 103 (D): CB 41.524 41.524 42.025 -0.501 RESID 103 (D): H 7.915 7.915 7.754 0.161 RESID 104 (N): N 116.584 116.584 117.044 -0.460 RESID 104 (N): HA 4.268 4.268 4.114 0.154 RESID 104 (N): CA 51.699 51.699 54.177 -2.478 RESID 104 (N): CB 35.783 35.783 38.596 -2.812 RESID 104 (N): H 7.930 7.930 8.420 -0.490 RESID 105 (S): N 113.212 113.212 112.802 0.410 RESID 105 (S): HA 5.201 5.201 5.157 0.044 RESID 105 (S): CA 57.800 57.800 56.825 0.975 RESID 105 (S): CB 66.764 66.764 65.759 1.005 RESID 105 (S): H 7.787 7.787 7.388 0.399 RESID 106 (I): N 116.188 116.188 119.841 -3.653 RESID 106 (I): HA 4.929 4.929 4.742 0.187 RESID 106 (I): CA 57.011 57.011 59.150 -2.139 RESID 106 (I): CB 42.277 42.277 41.957 0.320 RESID 106 (I): H 8.896 8.896 8.592 0.304 RESID 107 (Q): N 122.090 122.090 123.440 -1.350 RESID 107 (Q): HA 4.264 4.264 4.800 -0.536 RESID 107 (Q): CA 55.521 55.521 54.266 1.255 RESID 107 (Q): CB 33.421 33.421 32.523 0.898 RESID 107 (Q): H 7.300 7.300 8.243 -0.943 RESID 108 (I): N 125.164 125.164 119.211 5.953 RESID 108 (I): HA 4.322 4.322 4.572 -0.250 RESID 108 (I): CA 60.122 60.122 59.656 0.466 RESID 108 (I): CB 41.073 41.073 41.988 -0.915 RESID 108 (I): H 8.609 8.609 8.815 -0.206 RESID 109 (K): N 122.025 122.025 120.025 2.000 RESID 109 (K): HA 5.194 5.194 4.907 0.287 RESID 109 (K): CA 54.037 54.037 54.463 -0.426 RESID 109 (K): CB 36.354 36.354 35.576 0.778 RESID 109 (K): H 8.217 8.217 8.343 -0.126 RESID 110 (A): N 120.594 120.594 126.344 -5.750 RESID 110 (A): HA 5.240 5.240 5.361 -0.121 RESID 110 (A): CA 51.612 51.612 50.421 1.191 RESID 110 (A): CB 23.576 23.576 22.922 0.655 RESID 110 (A): H 8.799 8.799 8.391 0.408 RESID 111 (L): N 121.646 121.646 122.082 -0.436 RESID 111 (L): HA 3.512 3.512 4.246 -0.734 RESID 111 (L): CA 55.346 55.346 53.968 1.378 RESID 111 (L): CB 45.286 45.286 42.241 3.045 RESID 111 (L): H 8.338 8.338 7.865 0.473 RESID 112 (S): N 120.259 120.259 122.655 -2.396 RESID 112 (S): HA 4.696 4.696 4.585 0.111 RESID 112 (S): CA 57.812 57.812 61.145 -3.333 RESID 112 (S): CB 63.515 63.515 63.925 -0.410 RESID 112 (S): H 8.781 8.781 8.946 -0.165 RESID 113 (S): N 111.196 111.196 115.268 -4.072 RESID 113 (S): HA 4.376 4.376 4.576 -0.200 RESID 113 (S): CA 57.787 57.787 58.755 -0.968 RESID 113 (S): CB 64.507 64.507 65.409 -0.902 RESID 113 (S): H 7.714 7.714 7.701 0.013 RESID 114 (G): N 109.379 109.379 111.407 -2.028 RESID 114 (G): CA 47.633 47.633 45.588 2.045 RESID 114 (G): H 8.604 8.604 7.806 0.798 RESID 115 (T): N 114.961 114.961 115.272 -0.311 RESID 115 (T): HA 4.197 4.197 3.962 0.235 RESID 115 (T): CA 60.982 60.982 62.926 -1.944 RESID 115 (T): CB 69.092 69.092 67.981 1.111 RESID 115 (T): H 8.563 8.563 8.374 0.189 RESID 116 (T): N 118.347 118.347 112.956 5.391 RESID 116 (T): HA 4.291 4.291 4.530 -0.239 RESID 116 (T): CA 63.325 63.325 60.984 2.341 RESID 116 (T): CB 70.133 70.133 70.275 -0.141 RESID 116 (T): H 8.165 8.165 7.705 0.461 RESID 117 (F): N 124.654 124.654 126.293 -1.639 RESID 117 (F): HA 4.750 4.750 4.860 -0.110 RESID 117 (F): CA 57.862 57.862 56.660 1.202 RESID 117 (F): CB 41.858 41.858 41.247 0.611 RESID 117 (F): H 8.743 8.743 8.793 -0.050 RESID 118 (V): N 120.346 120.346 126.945 -6.599 RESID 118 (V): HA 4.172 4.172 4.135 0.037 RESID 118 (V): CA 61.661 61.661 61.608 0.053 RESID 118 (V): CB 33.699 33.699 30.570 3.128 RESID 118 (V): H 8.982 8.982 8.305 0.677 RESID 119 (Y): N 122.700 122.700 128.351 -5.651 RESID 119 (Y): HA 4.816 4.816 4.406 0.410 RESID 119 (Y): CA 57.229 57.229 58.670 -1.441 RESID 119 (Y): CB 41.474 41.474 38.238 3.236 RESID 119 (Y): H 8.596 8.596 8.195 0.401 RESID 120 (S): N 115.100 115.100 119.543 -4.443 RESID 120 (S): HA 4.787 4.787 4.244 0.543 RESID 120 (S): CA 58.372 58.372 58.317 0.055 RESID 120 (S): CB 65.952 65.952 64.995 0.957 RESID 120 (S): H 8.896 8.896 8.775 0.121 RESID 121 (Q): N 120.667 120.667 120.636 0.031 RESID 121 (Q): HA 4.477 4.477 4.228 0.249 RESID 121 (Q): CA 55.807 55.807 56.109 -0.302 RESID 121 (Q): CB 29.004 29.004 29.640 -0.636 RESID 121 (Q): H 9.890 9.890 8.379 1.511 RESID 122 (K): N 124.483 124.483 121.871 2.612 RESID 122 (K): HA 4.689 4.689 4.512 0.177 RESID 122 (K): CA 55.656 55.656 56.122 -0.466 RESID 122 (K): CB 33.583 33.583 33.312 0.271 RESID 122 (K): H 8.490 8.490 8.369 0.121 RESID 123 (I): N 125.688 125.688 126.720 -1.032 RESID 123 (I): HA 4.537 4.537 4.686 -0.149 RESID 123 (I): CA 57.407 57.407 58.732 -1.325 RESID 123 (I): CB 38.308 38.308 38.469 -0.161 RESID 123 (I): H 8.619 8.619 8.826 -0.207 RESID 124 (D): N 126.406 126.406 129.016 -2.610 RESID 124 (D): HA 4.981 4.981 4.757 0.224 RESID 124 (D): CA 54.125 54.125 56.906 -2.781 RESID 124 (D): CB 43.230 43.230 42.078 1.152 RESID 124 (D): H 8.478 8.478 8.123 0.355 RESID 125 (F): N 114.803 114.803 119.228 -4.425 RESID 125 (F): HA 5.054 5.054 4.866 0.188 RESID 125 (F): CA 55.698 55.698 56.110 -0.412 RESID 125 (F): CB 42.598 42.598 42.145 0.453 RESID 125 (F): H 7.887 7.887 8.569 -0.682 RESID 126 (E): N 118.039 118.039 120.177 -2.138 RESID 126 (E): HA 4.607 4.607 4.475 0.132 RESID 126 (E): CA 54.591 54.591 54.718 -0.127 RESID 126 (E): CB 33.121 33.121 32.406 0.715 RESID 126 (E): H 9.213 9.213 8.552 0.661 RESID 127 (R): N 119.397 119.397 123.414 -4.017 RESID 127 (R): HA 4.955 4.955 4.673 0.282 RESID 127 (R): CA 55.330 55.330 54.941 0.389 RESID 127 (R): CB 34.180 34.180 29.353 4.827 RESID 127 (R): H 8.413 8.413 8.508 -0.095 N HA C CA CB H RESID 3 (E): -2.503 -0.140 ----- 0.841 -0.392 0.314 RESID 4 (A): -1.315 -0.162 ----- 0.088 1.617 -0.346 RESID 5 (L): -2.044 0.067 ----- 1.113 2.243 0.154 RESID 6 (P): ----- -0.503 ----- 1.208 0.251 ----- RESID 7 (L): -2.747 0.148 ----- 0.335 2.395 -0.118 RESID 8 (Y): -2.977 0.040 ----- 0.168 0.097 0.030 RESID 9 (Y): 2.650 -0.230 ----- 0.835 0.622 -0.565 RESID 10 (L): 2.782 0.589 ----- -0.364 1.508 -0.091 RESID 11 (Q): -2.140 -0.275 ----- -0.746 2.153 -0.212 RESID 12 (I): -2.042 0.586 ----- 0.108 0.992 0.805 RESID 13 (T): 8.415 0.831 ----- -3.656 1.268 0.929 RESID 14 (G): 3.646 ----- ----- 2.377 ----- -0.039 RESID 15 (I): -0.772 0.376 ----- -0.091 2.225 0.225 RESID 16 (T): -3.143 -0.398 ----- 0.636 -2.007 -0.441 RESID 17 (S): -1.776 0.787 ----- 0.820 0.585 0.684 RESID 18 (D): -2.862 -0.398 ----- -0.791 -1.349 1.400 RESID 19 (G): 3.925 ----- ----- 1.494 ----- 0.201 RESID 20 (N): 0.823 -0.231 ----- -0.227 -3.423 -0.708 RESID 21 (D): -0.946 -0.374 ----- 0.059 0.427 -0.147 RESID 22 (F): -7.122 -0.721 ----- 0.680 0.251 -0.883 RESID 23 (A): -3.746 0.174 ----- -0.127 0.404 -0.713 RESID 24 (W): 4.158 -0.451 ----- 0.026 0.164 0.587 RESID 25 (D): 5.252 0.905 ----- -1.624 1.226 0.810 RESID 26 (N): 3.851 0.000 ----- 0.934 -0.086 0.327 RESID 27 (L): -3.743 0.465 ----- -1.569 2.670 -0.694 RESID 28 (T): -5.079 0.262 ----- -1.343 1.511 0.106 RESID 29 (S): -3.809 -0.417 ----- 1.115 0.271 -0.153 RESID 30 (S): 0.324 -0.197 ----- 1.286 -0.329 0.118 RESID 31 (Q): -1.277 0.168 ----- -0.946 1.154 -0.267 RESID 32 (T): -0.624 -0.043 ----- 0.400 -0.753 -0.141 RESID 33 (K): -1.133 0.422 ----- -1.008 -0.334 0.064 RESID 34 (A): 1.500 -0.198 ----- -0.608 -0.542 -0.092 RESID 35 (P): ----- -0.076 ----- 0.798 0.493 ----- RESID 36 (N): -0.513 0.312 ----- -0.562 0.598 0.659 RESID 37 (V): -0.896 -0.674 ----- 1.975 1.423 -0.090 RESID 38 (L): -3.177 0.132 ----- -1.041 0.787 0.713 RESID 39 (K): -1.958 0.046 ----- 0.144 -0.064 -0.628 RESID 40 (G): -0.346 ----- ----- -0.281 ----- 0.589 RESID 41 (N): -1.052 0.379 ----- 1.303 2.658 0.603 RESID 42 (K): 0.566 0.368 ----- 0.653 5.224 1.431 RESID 43 (L): -3.448 0.056 ----- -0.481 2.266 -0.111 RESID 44 (Y): -2.575 0.126 ----- 0.205 1.572 -0.533 RESID 45 (V): -6.375 0.078 ----- -0.974 0.458 0.226 RESID 46 (K): -2.153 0.208 ----- -0.332 2.049 -0.397 RESID 47 (A): -0.816 0.435 ----- 0.096 2.366 0.470 RESID 48 (R): -0.793 0.879 ----- 0.566 2.320 0.839 RESID 49 (F): -2.203 0.265 ----- -0.985 2.323 0.855 RESID 50 (M): -6.320 0.391 ----- 0.549 2.987 0.196 RESID 51 (G): 0.031 ----- ----- 0.401 ----- 0.057 RESID 52 (Y): -4.163 -0.002 ----- -1.744 1.165 -0.075 RESID 53 (T): 0.168 0.186 ----- -1.630 -0.085 -0.727 RESID 54 (K): -2.112 -0.206 ----- -0.484 1.540 -0.208 RESID 55 (L): 0.446 0.013 ----- 1.626 1.956 0.732 RESID 56 (T): 6.945 0.305 ----- 0.396 -0.179 0.203 RESID 57 (V): -0.204 -0.452 ----- 0.238 -0.976 0.340 RESID 58 (I): 2.415 -0.321 ----- 0.479 1.212 -1.278 RESID 59 (T): 3.663 0.186 ----- -0.728 -0.013 0.031 RESID 60 (G): 5.457 ----- ----- -1.181 ----- 1.352 RESID 61 (K): -1.840 -0.158 ----- 0.069 0.592 -0.122 RESID 62 (D): -0.429 -0.136 ----- -0.530 -0.604 0.252 RESID 63 (G): -2.141 ----- ----- 0.859 ----- 0.093 RESID 64 (K): -0.018 -0.429 ----- 2.196 -1.052 -0.405 RESID 65 (N): -3.888 0.049 ----- -1.558 -0.311 -0.264 RESID 66 (L): -1.175 0.246 ----- -1.405 2.152 0.859 RESID 67 (L): -2.712 -0.088 ----- -0.288 0.338 -0.395 RESID 68 (Y): 0.696 -0.287 ----- 2.550 -0.489 -1.042 RESID 69 (N): -6.001 0.037 ----- -2.370 -1.640 -0.188 RESID 70 (G): -1.459 ----- ----- 1.175 ----- -0.560 RESID 71 (T): -1.430 -0.318 ----- 2.439 -1.072 -0.032 RESID 72 (A): -3.510 -0.267 ----- 0.003 1.474 0.240 RESID 73 (K): -6.866 -0.079 ----- -0.879 0.911 0.220 RESID 74 (M): 4.086 -0.332 ----- -1.364 -1.805 0.317 RESID 75 (F): 1.675 -0.122 ----- 0.039 1.037 -0.449 RESID 76 (K): 0.683 -0.171 ----- 1.133 1.141 -0.582 RESID 77 (S): -1.712 0.062 ----- -0.810 0.515 -0.283 RESID 78 (D): -1.133 0.381 ----- -1.828 0.888 0.799 RESID 79 (A): 0.164 -0.734 ----- 0.930 -0.104 0.112 RESID 80 (I): -2.820 -0.302 ----- -0.197 -0.128 -0.114 RESID 81 (L): -1.179 -0.195 ----- 0.009 1.089 -0.306 RESID 82 (G): -2.374 ----- ----- -1.244 ----- -0.041 RESID 83 (Q): 1.090 0.166 ----- -0.682 2.195 0.698 RESID 84 (N): -4.974 -0.224 ----- 0.672 -0.736 0.389 RESID 85 (K): -6.813 -0.411 ----- 1.234 -1.724 0.269 RESID 86 (V): -3.632 -0.009 ----- -0.240 0.234 -0.689 RESID 87 (V): -3.093 -0.060 ----- 1.524 1.787 0.004 RESID 88 (I): 2.662 0.411 ----- -0.974 1.471 0.759 RESID 89 (G): 2.444 ----- ----- 1.115 ----- 0.223 RESID 90 (W): -3.061 -0.117 ----- 1.798 2.533 0.871 RESID 91 (D): -3.186 0.822 ----- 0.455 2.903 0.177 RESID 92 (K): -2.337 0.346 ----- 0.019 4.037 1.269 RESID 93 (Y): -2.730 0.015 ----- -0.455 -0.725 -0.477 RESID 94 (F): -2.210 0.814 ----- -0.647 0.293 0.283 RESID 95 (E): -2.164 -0.305 ----- -0.222 3.985 0.298 RESID 96 (I): 4.254 0.048 ----- -0.312 6.808 0.822 RESID 97 (P): ----- -0.098 ----- 0.504 -1.293 ----- RESID 98 (M): 7.041 -0.654 ----- 2.281 -0.343 -0.300 RESID 99 (D): -6.342 0.067 ----- -1.065 -0.941 -0.125 RESID 100 (A): -1.585 -0.360 ----- 1.225 2.106 -0.841 RESID 101 (L): -1.580 -0.077 ----- 0.467 0.293 -0.420 RESID 102 (Q): -1.953 -0.301 ----- 0.052 0.906 0.285 RESID 103 (D): -1.453 -0.281 ----- -0.512 -0.501 0.161 RESID 104 (N): -0.460 0.154 ----- -2.478 -2.812 -0.490 RESID 105 (S): 0.410 0.044 ----- 0.975 1.005 0.399 RESID 106 (I): -3.653 0.187 ----- -2.139 0.320 0.304 RESID 107 (Q): -1.350 -0.536 ----- 1.255 0.898 -0.943 RESID 108 (I): 5.953 -0.250 ----- 0.466 -0.915 -0.206 RESID 109 (K): 2.000 0.287 ----- -0.426 0.778 -0.126 RESID 110 (A): -5.750 -0.121 ----- 1.191 0.655 0.408 RESID 111 (L): -0.436 -0.734 ----- 1.378 3.045 0.473 RESID 112 (S): -2.396 0.111 ----- -3.333 -0.410 -0.165 RESID 113 (S): -4.072 -0.200 ----- -0.968 -0.902 0.013 RESID 114 (G): -2.028 ----- ----- 2.045 ----- 0.798 RESID 115 (T): -0.311 0.235 ----- -1.944 1.111 0.189 RESID 116 (T): 5.391 -0.239 ----- 2.341 -0.141 0.461 RESID 117 (F): -1.639 -0.110 ----- 1.202 0.611 -0.050 RESID 118 (V): -6.599 0.037 ----- 0.053 3.128 0.677 RESID 119 (Y): -5.651 0.410 ----- -1.441 3.236 0.401 RESID 120 (S): -4.443 0.543 ----- 0.055 0.957 0.121 RESID 121 (Q): 0.031 0.249 ----- -0.302 -0.636 1.511 RESID 122 (K): 2.612 0.177 ----- -0.466 0.271 0.121 RESID 123 (I): -1.032 -0.149 ----- -1.325 -0.161 -0.207 RESID 124 (D): -2.610 0.224 ----- -2.781 1.152 0.355 RESID 125 (F): -4.425 0.188 ----- -0.412 0.453 -0.682 RESID 126 (E): -2.138 0.132 ----- -0.127 0.715 0.661 RESID 127 (R): -4.017 0.282 ----- 0.389 4.827 -0.095 DATA CS_STAT_INFO N RMS: 3.317 ppm Count: 122 Average Difference: 1.094 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 116 Average Difference: -0.011 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 126 Average Difference: 0.001 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.745 ppm Count: 116 Average Difference: -0.777 +/- 1.570 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 122 Average Difference: -0.099 +/- 0.543 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.728 -0.503 RESID 2 (A): CA 53.090 53.090 51.902 1.188 RESID 2 (A): CB 19.515 19.515 20.075 -0.560 RESID 3 (E): N 118.137 118.137 116.036 2.101 RESID 3 (E): HA 4.145 4.145 4.166 -0.021 RESID 3 (E): CA 56.998 56.998 56.801 0.197 RESID 3 (E): CB 30.255 30.255 30.032 0.223 RESID 3 (E): H 8.544 8.544 8.215 0.329 RESID 4 (A): N 122.826 122.826 124.424 -1.598 RESID 4 (A): HA 4.322 4.322 4.570 -0.248 RESID 4 (A): CA 52.088 52.088 52.033 0.055 RESID 4 (A): CB 19.640 19.640 18.358 1.282 RESID 4 (A): H 7.966 7.966 8.285 -0.319 RESID 5 (L): N 121.880 121.880 124.262 -2.382 RESID 5 (L): HA 4.640 4.640 4.458 0.182 RESID 5 (L): CA 53.103 53.103 53.998 -0.895 RESID 5 (L): CB 42.954 42.954 41.844 1.110 RESID 5 (L): H 7.974 7.974 7.858 0.116 RESID 6 (P): HA 4.260 4.260 4.735 -0.475 RESID 6 (P): CA 63.103 63.103 61.989 1.114 RESID 6 (P): CB 32.731 32.731 32.339 0.392 RESID 7 (L): N 119.980 119.980 122.751 -2.771 RESID 7 (L): HA 4.277 4.277 4.104 0.173 RESID 7 (L): CA 56.196 56.196 55.493 0.703 RESID 7 (L): CB 44.044 44.044 41.867 2.177 RESID 7 (L): H 7.929 7.929 8.103 -0.174 RESID 8 (Y): N 119.529 119.529 123.334 -3.805 RESID 8 (Y): HA 4.970 4.970 4.959 0.011 RESID 8 (Y): CA 55.908 55.908 55.794 0.114 RESID 8 (Y): CB 39.005 39.005 39.312 -0.307 RESID 8 (Y): H 8.357 8.357 8.432 -0.075 RESID 9 (Y): N 122.356 122.356 120.583 1.773 RESID 9 (Y): HA 4.432 4.432 4.722 -0.290 RESID 9 (Y): CA 58.389 58.389 57.794 0.595 RESID 9 (Y): CB 42.339 42.339 41.997 0.342 RESID 9 (Y): H 7.075 7.075 7.433 -0.358 RESID 10 (L): N 128.807 128.807 126.033 2.774 RESID 10 (L): HA 4.961 4.961 4.407 0.554 RESID 10 (L): CA 54.047 54.047 53.522 0.526 RESID 10 (L): CB 45.521 45.521 45.254 0.267 RESID 10 (L): H 7.798 7.798 7.882 -0.084 RESID 11 (Q): N 121.025 121.025 120.024 1.001 RESID 11 (Q): HA 4.416 4.416 4.282 0.134 RESID 11 (Q): CA 54.289 54.289 55.383 -1.094 RESID 11 (Q): CB 34.098 34.098 31.979 2.119 RESID 11 (Q): H 8.008 8.008 8.228 -0.220 RESID 12 (I): N 125.160 125.160 122.874 2.286 RESID 12 (I): HA 4.249 4.249 3.734 0.515 RESID 12 (I): CA 63.553 63.553 64.045 -0.492 RESID 12 (I): CB 38.447 38.447 37.516 0.931 RESID 12 (I): H 9.732 9.732 9.028 0.704 RESID 13 (T): N 117.703 117.703 108.556 9.147 RESID 13 (T): HA 4.701 4.701 3.907 0.794 RESID 13 (T): CA 61.698 61.698 65.407 -3.709 RESID 13 (T): CB 69.497 69.497 67.945 1.552 RESID 13 (T): H 9.296 9.296 8.333 0.963 RESID 14 (G): N 110.292 110.292 106.678 3.614 RESID 14 (G): CA 46.544 46.544 44.570 1.974 RESID 14 (G): H 7.996 7.996 7.923 0.073 RESID 15 (I): N 120.779 120.779 121.482 -0.703 RESID 15 (I): HA 5.676 5.676 5.566 0.110 RESID 15 (I): CA 60.444 60.444 60.130 0.313 RESID 15 (I): CB 44.301 44.301 42.052 2.249 RESID 15 (I): H 9.027 9.027 8.748 0.279 RESID 16 (T): N 117.111 117.111 119.989 -2.878 RESID 16 (T): HA 4.127 4.127 4.486 -0.359 RESID 16 (T): CA 60.966 60.966 60.387 0.579 RESID 16 (T): CB 67.596 67.596 69.584 -1.988 RESID 16 (T): H 8.638 8.638 9.160 -0.522 RESID 17 (S): N 111.373 111.373 113.602 -2.229 RESID 17 (S): HA 5.502 5.502 4.719 0.783 RESID 17 (S): CA 57.321 57.321 57.245 0.076 RESID 17 (S): CB 66.997 66.997 66.055 0.942 RESID 17 (S): H 8.606 8.606 8.094 0.512 RESID 18 (D): N 119.183 119.183 123.600 -4.417 RESID 18 (D): HA 3.403 3.403 4.476 -1.073 RESID 18 (D): CA 56.382 56.382 56.953 -0.571 RESID 18 (D): CB 39.421 39.421 41.105 -1.684 RESID 18 (D): H 9.272 9.272 8.007 1.265 RESID 19 (G): N 108.000 108.000 105.105 2.895 RESID 19 (G): CA 46.455 46.455 44.954 1.501 RESID 19 (G): H 7.880 7.880 7.584 0.296 RESID 20 (N): N 120.069 120.069 118.965 1.104 RESID 20 (N): HA 4.619 4.619 4.872 -0.253 RESID 20 (N): CA 52.236 52.236 52.065 0.171 RESID 20 (N): CB 36.085 36.085 39.936 -3.851 RESID 20 (N): H 6.957 6.957 7.807 -0.850 RESID 21 (D): N 117.270 117.270 119.802 -2.532 RESID 21 (D): HA 4.108 4.108 4.400 -0.292 RESID 21 (D): CA 55.822 55.822 55.946 -0.124 RESID 21 (D): CB 39.251 39.251 39.992 -0.741 RESID 21 (D): H 7.859 7.859 8.563 -0.704 RESID 22 (F): N 105.457 105.457 112.981 -7.524 RESID 22 (F): HA 3.230 3.230 3.801 -0.571 RESID 22 (F): CA 59.664 59.664 58.045 1.619 RESID 22 (F): CB 36.228 36.228 35.521 0.707 RESID 22 (F): H 6.915 6.915 7.885 -0.970 RESID 23 (A): N 118.515 118.515 121.899 -3.384 RESID 23 (A): HA 4.434 4.434 4.195 0.239 RESID 23 (A): CA 51.650 51.650 52.045 -0.395 RESID 23 (A): CB 17.963 17.963 17.906 0.057 RESID 23 (A): H 6.692 6.692 7.650 -0.958 RESID 24 (W): N 129.573 129.573 124.447 5.126 RESID 24 (W): HA 3.946 3.946 4.549 -0.603 RESID 24 (W): CA 59.969 59.969 58.574 1.395 RESID 24 (W): CB 29.788 29.788 29.912 -0.124 RESID 24 (W): H 8.660 8.660 8.035 0.625 RESID 25 (D): N 122.318 122.318 117.596 4.722 RESID 25 (D): HA 5.139 5.139 4.237 0.902 RESID 25 (D): CA 54.279 54.279 55.347 -1.068 RESID 25 (D): CB 42.699 42.699 40.408 2.291 RESID 25 (D): H 9.024 9.024 8.369 0.655 RESID 26 (N): N 121.192 121.192 118.116 3.076 RESID 26 (N): HA 5.113 5.113 4.585 0.528 RESID 26 (N): CA 53.635 53.635 53.904 -0.269 RESID 26 (N): CB 39.832 39.832 38.892 0.940 RESID 26 (N): H 8.724 8.724 8.252 0.472 RESID 27 (L): N 120.887 120.887 125.609 -4.722 RESID 27 (L): HA 4.965 4.965 4.379 0.586 RESID 27 (L): CA 53.516 53.516 55.364 -1.848 RESID 27 (L): CB 45.143 45.143 42.688 2.455 RESID 27 (L): H 7.717 7.717 8.058 -0.341 RESID 28 (T): N 111.864 111.864 116.508 -4.644 RESID 28 (T): HA 4.645 4.645 4.335 0.310 RESID 28 (T): CA 60.667 60.667 62.450 -1.783 RESID 28 (T): CB 71.081 71.081 69.287 1.794 RESID 28 (T): H 8.503 8.503 8.294 0.209 RESID 29 (S): N 114.057 114.057 117.299 -3.242 RESID 29 (S): HA 4.145 4.145 4.216 -0.071 RESID 29 (S): CA 61.268 61.268 60.559 0.710 RESID 29 (S): CB 63.402 63.402 63.216 0.186 RESID 29 (S): H 8.632 8.632 8.695 -0.063 RESID 30 (S): N 111.758 111.758 113.799 -2.041 RESID 30 (S): HA 4.438 4.438 4.955 -0.517 RESID 30 (S): CA 58.571 58.571 57.142 1.429 RESID 30 (S): CB 63.762 63.762 63.617 0.145 RESID 30 (S): H 7.840 7.840 7.682 0.158 RESID 31 (Q): N 121.686 121.686 121.491 0.195 RESID 31 (Q): HA 4.330 4.330 4.156 0.174 RESID 31 (Q): CA 57.007 57.007 57.006 0.001 RESID 31 (Q): CB 30.579 30.579 29.510 1.069 RESID 31 (Q): H 7.385 7.385 7.905 -0.520 RESID 32 (T): N 110.118 110.118 110.972 -0.854 RESID 32 (T): HA 4.594 4.594 4.735 -0.141 RESID 32 (T): CA 61.696 61.696 61.727 -0.031 RESID 32 (T): CB 69.776 69.776 70.158 -0.382 RESID 32 (T): H 8.275 8.275 8.206 0.069 RESID 33 (K): N 120.068 120.068 121.401 -1.333 RESID 33 (K): HA 5.196 5.196 4.801 0.395 RESID 33 (K): CA 54.138 54.138 54.814 -0.676 RESID 33 (K): CB 35.450 35.450 36.164 -0.714 RESID 33 (K): H 7.418 7.418 7.366 0.052 RESID 34 (A): N 128.412 128.412 126.021 2.391 RESID 34 (A): HA 4.242 4.242 4.391 -0.149 RESID 34 (A): CA 50.728 50.728 51.236 -0.508 RESID 34 (A): CB 17.487 17.487 18.119 -0.631 RESID 34 (A): H 8.652 8.652 8.717 -0.065 RESID 35 (P): HA 4.249 4.249 4.310 -0.061 RESID 35 (P): CA 64.902 64.902 64.242 0.660 RESID 35 (P): CB 32.737 32.737 32.370 0.367 RESID 36 (N): N 114.604 114.604 114.033 0.571 RESID 36 (N): HA 5.118 5.118 4.824 0.294 RESID 36 (N): CA 51.766 51.766 52.225 -0.459 RESID 36 (N): CB 42.006 42.006 40.892 1.114 RESID 36 (N): H 8.461 8.461 7.850 0.611 RESID 37 (V): N 122.749 122.749 121.637 1.112 RESID 37 (V): HA 3.640 3.640 4.021 -0.381 RESID 37 (V): CA 63.885 63.885 63.418 0.467 RESID 37 (V): CB 32.377 32.377 32.148 0.229 RESID 37 (V): H 8.401 8.401 8.420 -0.019 RESID 38 (L): N 127.355 127.355 129.864 -2.509 RESID 38 (L): HA 4.332 4.332 4.446 -0.114 RESID 38 (L): CA 54.051 54.051 54.825 -0.774 RESID 38 (L): CB 41.542 41.542 42.170 -0.629 RESID 38 (L): H 8.614 8.614 8.134 0.480 RESID 39 (K): N 121.057 121.057 121.222 -0.165 RESID 39 (K): HA 4.398 4.398 4.519 -0.121 RESID 39 (K): CA 56.150 56.150 55.419 0.732 RESID 39 (K): CB 33.264 33.264 34.365 -1.101 RESID 39 (K): H 7.744 7.744 8.327 -0.583 RESID 40 (G): N 108.549 108.549 109.351 -0.802 RESID 40 (G): CA 44.866 44.866 44.954 -0.088 RESID 40 (G): H 9.081 9.081 8.198 0.883 RESID 41 (N): N 116.858 116.858 117.827 -0.969 RESID 41 (N): HA 5.045 5.045 4.667 0.378 RESID 41 (N): CA 54.501 54.501 53.578 0.923 RESID 41 (N): CB 42.406 42.406 39.813 2.593 RESID 41 (N): H 9.194 9.194 8.508 0.686 RESID 42 (K): N 122.525 122.525 121.076 1.449 RESID 42 (K): HA 4.536 4.536 4.199 0.337 RESID 42 (K): CA 56.312 56.312 55.683 0.629 RESID 42 (K): CB 36.099 36.099 31.683 4.416 RESID 42 (K): H 9.008 9.008 7.473 1.535 RESID 43 (L): N 123.591 123.591 126.806 -3.215 RESID 43 (L): HA 4.286 4.286 4.358 -0.072 RESID 43 (L): CA 53.263 53.263 53.186 0.077 RESID 43 (L): CB 45.258 45.258 43.166 2.092 RESID 43 (L): H 8.646 8.646 8.808 -0.162 RESID 44 (Y): N 122.012 122.012 124.613 -2.601 RESID 44 (Y): HA 5.817 5.817 5.393 0.424 RESID 44 (Y): CA 56.192 56.192 56.428 -0.236 RESID 44 (Y): CB 41.330 41.330 39.097 2.233 RESID 44 (Y): H 8.332 8.332 8.692 -0.360 RESID 45 (V): N 115.435 115.435 121.208 -5.773 RESID 45 (V): HA 5.229 5.229 5.007 0.222 RESID 45 (V): CA 59.920 59.920 61.143 -1.223 RESID 45 (V): CB 37.170 37.170 35.423 1.747 RESID 45 (V): H 8.929 8.929 8.533 0.396 RESID 46 (K): N 125.844 125.844 124.391 1.453 RESID 46 (K): HA 4.860 4.860 4.328 0.532 RESID 46 (K): CA 54.298 54.298 54.430 -0.132 RESID 46 (K): CB 35.443 35.443 32.908 2.535 RESID 46 (K): H 8.572 8.572 8.477 0.095 RESID 47 (A): N 126.925 126.925 123.972 2.953 RESID 47 (A): HA 5.251 5.251 4.316 0.935 RESID 47 (A): CA 50.712 50.712 52.366 -1.654 RESID 47 (A): CB 23.887 23.887 19.494 4.393 RESID 47 (A): H 9.421 9.421 8.108 1.313 RESID 48 (R): N 122.897 122.897 125.615 -2.718 RESID 48 (R): HA 5.347 5.347 4.167 1.180 RESID 48 (R): CA 55.495 55.495 55.854 -0.359 RESID 48 (R): CB 32.687 32.687 30.230 2.457 RESID 48 (R): H 8.971 8.971 7.741 1.230 RESID 49 (F): N 125.947 125.947 128.575 -2.628 RESID 49 (F): HA 5.036 5.036 4.888 0.148 RESID 49 (F): CA 55.820 55.820 57.101 -1.281 RESID 49 (F): CB 41.379 41.379 40.790 0.589 RESID 49 (F): H 9.532 9.532 8.539 0.993 RESID 50 (M): N 117.441 117.441 123.067 -5.626 RESID 50 (M): HA 5.043 5.043 4.818 0.225 RESID 50 (M): CA 54.494 54.494 53.768 0.726 RESID 50 (M): CB 33.356 33.356 32.103 1.253 RESID 50 (M): H 8.463 8.463 8.069 0.394 RESID 51 (G): N 110.428 110.428 111.187 -0.759 RESID 51 (G): CA 44.748 44.748 44.414 0.334 RESID 51 (G): H 7.771 7.771 7.870 -0.099 RESID 52 (Y): N 115.879 115.879 121.798 -5.919 RESID 52 (Y): HA 4.635 4.635 4.377 0.258 RESID 52 (Y): CA 58.678 58.678 59.672 -0.994 RESID 52 (Y): CB 41.034 41.034 39.211 1.823 RESID 52 (Y): H 8.714 8.714 8.804 -0.090 RESID 53 (T): N 117.451 117.451 121.880 -4.429 RESID 53 (T): HA 4.701 4.701 4.486 0.215 RESID 53 (T): CA 59.819 59.819 62.144 -2.325 RESID 53 (T): CB 70.062 70.062 69.869 0.193 RESID 53 (T): H 7.561 7.561 8.156 -0.595 RESID 54 (K): N 124.003 124.003 124.361 -0.358 RESID 54 (K): HA 4.343 4.343 4.077 0.266 RESID 54 (K): CA 55.678 55.678 56.703 -1.025 RESID 54 (K): CB 34.155 34.155 32.459 1.696 RESID 54 (K): H 8.531 8.531 8.257 0.274 RESID 55 (L): N 121.974 121.974 122.696 -0.722 RESID 55 (L): HA 4.519 4.519 4.605 -0.086 RESID 55 (L): CA 56.703 56.703 53.322 3.381 RESID 55 (L): CB 45.182 45.182 40.333 4.849 RESID 55 (L): H 8.099 8.099 7.690 0.409 RESID 56 (T): N 122.441 122.441 117.035 5.406 RESID 56 (T): HA 4.658 4.658 4.483 0.175 RESID 56 (T): CA 62.633 62.633 61.397 1.236 RESID 56 (T): CB 69.256 69.256 70.014 -0.758 RESID 56 (T): H 7.980 7.980 7.719 0.261 RESID 57 (V): N 125.097 125.097 121.526 3.571 RESID 57 (V): HA 4.137 4.137 4.496 -0.359 RESID 57 (V): CA 61.399 61.399 61.115 0.284 RESID 57 (V): CB 35.290 35.290 36.076 -0.786 RESID 57 (V): H 9.314 9.314 8.698 0.616 RESID 58 (I): N 123.690 123.690 121.349 2.341 RESID 58 (I): HA 4.146 4.146 4.588 -0.442 RESID 58 (I): CA 61.340 61.340 60.359 0.981 RESID 58 (I): CB 41.556 41.556 40.668 0.888 RESID 58 (I): H 7.076 7.076 8.471 -1.395 RESID 59 (T): N 124.920 124.920 120.787 4.133 RESID 59 (T): HA 4.302 4.302 4.449 -0.147 RESID 59 (T): CA 64.250 64.250 63.615 0.635 RESID 59 (T): CB 69.107 69.107 69.253 -0.146 RESID 59 (T): H 8.981 8.981 8.914 0.067 RESID 60 (G): N 113.283 113.283 108.552 4.731 RESID 60 (G): CA 44.153 44.153 45.476 -1.323 RESID 60 (G): H 8.952 8.952 7.589 1.363 RESID 61 (K): N 119.343 119.343 120.527 -1.184 RESID 61 (K): HA 3.902 3.902 4.089 -0.187 RESID 61 (K): CA 58.796 58.796 58.474 0.322 RESID 61 (K): CB 33.104 33.104 32.317 0.787 RESID 61 (K): H 8.221 8.221 8.567 -0.346 RESID 62 (D): N 116.584 116.584 117.902 -1.318 RESID 62 (D): HA 4.346 4.346 4.504 -0.158 RESID 62 (D): CA 55.107 55.107 53.903 1.204 RESID 62 (D): CB 40.311 40.311 40.122 0.189 RESID 62 (D): H 8.664 8.664 7.950 0.714 RESID 63 (G): N 104.314 104.314 108.482 -4.168 RESID 63 (G): CA 46.108 46.108 45.725 0.383 RESID 63 (G): H 8.081 8.081 7.834 0.247 RESID 64 (K): N 118.980 118.980 119.098 -0.118 RESID 64 (K): HA 4.132 4.132 4.428 -0.296 RESID 64 (K): CA 56.052 56.052 56.268 -0.216 RESID 64 (K): CB 33.457 33.457 35.568 -2.111 RESID 64 (K): H 7.218 7.218 8.784 -1.566 RESID 65 (N): N 116.561 116.561 117.754 -1.193 RESID 65 (N): HA 4.775 4.775 5.114 -0.339 RESID 65 (N): CA 51.997 51.997 53.694 -1.697 RESID 65 (N): CB 37.931 37.931 39.694 -1.763 RESID 65 (N): H 8.599 8.599 8.091 0.508 RESID 66 (L): N 125.667 125.667 124.972 0.695 RESID 66 (L): HA 4.282 4.282 4.115 0.167 RESID 66 (L): CA 56.524 56.524 58.060 -1.536 RESID 66 (L): CB 44.040 44.040 42.089 1.951 RESID 66 (L): H 9.476 9.476 9.147 0.329 RESID 67 (L): N 113.902 113.902 115.380 -1.478 RESID 67 (L): HA 4.409 4.409 4.477 -0.068 RESID 67 (L): CA 56.196 56.196 56.392 -0.196 RESID 67 (L): CB 42.199 42.199 41.888 0.311 RESID 67 (L): H 7.632 7.632 7.973 -0.341 RESID 68 (Y): N 118.205 118.205 117.120 1.085 RESID 68 (Y): HA 4.439 4.439 4.657 -0.218 RESID 68 (Y): CA 59.687 59.687 57.704 1.983 RESID 68 (Y): CB 39.234 39.234 38.887 0.347 RESID 68 (Y): H 7.273 7.273 7.864 -0.591 RESID 69 (N): N 112.856 112.856 117.756 -4.900 RESID 69 (N): HA 4.672 4.672 4.983 -0.311 RESID 69 (N): CA 52.161 52.161 54.110 -1.949 RESID 69 (N): CB 38.723 38.723 41.683 -2.960 RESID 69 (N): H 7.522 7.522 8.008 -0.486 RESID 70 (G): N 104.336 104.336 106.888 -2.552 RESID 70 (G): CA 46.230 46.230 45.626 0.604 RESID 70 (G): H 7.333 7.333 8.044 -0.711 RESID 71 (T): N 115.586 115.586 115.888 -0.302 RESID 71 (T): HA 3.955 3.955 4.252 -0.297 RESID 71 (T): CA 66.395 66.395 63.992 2.403 RESID 71 (T): CB 68.565 68.565 69.184 -0.619 RESID 71 (T): H 7.985 7.985 8.243 -0.258 RESID 72 (A): N 117.985 117.985 125.652 -7.667 RESID 72 (A): HA 5.192 5.192 4.597 0.595 RESID 72 (A): CA 49.762 49.762 52.451 -2.689 RESID 72 (A): CB 23.334 23.334 19.698 3.636 RESID 72 (A): H 7.621 7.621 7.975 -0.354 RESID 73 (K): N 115.606 115.606 124.690 -9.084 RESID 73 (K): HA 4.664 4.664 4.796 -0.132 RESID 73 (K): CA 55.293 55.293 55.420 -0.127 RESID 73 (K): CB 36.902 36.902 36.459 0.443 RESID 73 (K): H 8.527 8.527 8.579 -0.052 RESID 74 (M): N 125.163 125.163 119.879 5.284 RESID 74 (M): HA 4.803 4.803 4.881 -0.078 RESID 74 (M): CA 55.137 55.137 55.672 -0.535 RESID 74 (M): CB 32.012 32.012 34.352 -2.340 RESID 74 (M): H 8.980 8.980 8.562 0.418 RESID 75 (F): N 120.436 120.436 118.651 1.785 RESID 75 (F): HA 4.858 4.858 4.844 0.014 RESID 75 (F): CA 56.473 56.473 57.534 -1.061 RESID 75 (F): CB 41.018 41.018 39.996 1.022 RESID 75 (F): H 8.042 8.042 8.356 -0.314 RESID 76 (K): N 121.509 121.509 120.810 0.699 RESID 76 (K): HA 4.217 4.217 4.376 -0.159 RESID 76 (K): CA 56.856 56.856 55.561 1.295 RESID 76 (K): CB 35.568 35.568 34.269 1.299 RESID 76 (K): H 6.939 6.939 7.275 -0.336 RESID 77 (S): N 116.975 116.975 118.217 -1.242 RESID 77 (S): HA 5.264 5.264 5.485 -0.221 RESID 77 (S): CA 56.777 56.777 57.077 -0.300 RESID 77 (S): CB 65.133 65.133 66.015 -0.882 RESID 77 (S): H 8.213 8.213 8.351 -0.138 RESID 78 (D): N 124.581 124.581 124.062 0.519 RESID 78 (D): HA 5.153 5.153 4.940 0.213 RESID 78 (D): CA 53.149 53.149 52.956 0.193 RESID 78 (D): CB 44.246 44.246 44.564 -0.318 RESID 78 (D): H 9.438 9.438 8.679 0.759 RESID 79 (A): N 125.561 125.561 124.047 1.514 RESID 79 (A): HA 3.756 3.756 4.717 -0.961 RESID 79 (A): CA 52.943 52.943 50.854 2.089 RESID 79 (A): CB 19.678 19.678 20.834 -1.156 RESID 79 (A): H 8.612 8.612 8.481 0.131 RESID 80 (I): N 122.366 122.366 125.915 -3.549 RESID 80 (I): HA 3.892 3.892 4.172 -0.280 RESID 80 (I): CA 60.473 60.473 60.865 -0.392 RESID 80 (I): CB 38.791 38.791 38.013 0.778 RESID 80 (I): H 8.170 8.170 8.068 0.102 RESID 81 (L): N 125.532 125.532 127.151 -1.619 RESID 81 (L): HA 4.740 4.740 4.848 -0.108 RESID 81 (L): CA 53.904 53.904 53.887 0.017 RESID 81 (L): CB 43.881 43.881 43.163 0.718 RESID 81 (L): H 8.322 8.322 8.403 -0.081 RESID 82 (G): N 108.372 108.372 109.522 -1.150 RESID 82 (G): CA 43.830 43.830 44.987 -1.157 RESID 82 (G): H 8.841 8.841 8.665 0.176 RESID 83 (Q): N 120.869 120.869 120.024 0.845 RESID 83 (Q): HA 4.010 4.010 3.749 0.261 RESID 83 (Q): CA 57.694 57.694 58.431 -0.737 RESID 83 (Q): CB 28.845 28.845 26.568 2.277 RESID 83 (Q): H 8.607 8.607 8.132 0.475 RESID 84 (N): N 115.867 115.867 122.166 -6.299 RESID 84 (N): HA 4.389 4.389 4.657 -0.268 RESID 84 (N): CA 54.010 54.010 53.113 0.897 RESID 84 (N): CB 37.554 37.554 37.721 -0.167 RESID 84 (N): H 8.693 8.693 8.302 0.391 RESID 85 (K): N 108.635 108.635 115.836 -7.201 RESID 85 (K): HA 3.503 3.503 3.845 -0.342 RESID 85 (K): CA 58.260 58.260 56.842 1.419 RESID 85 (K): CB 29.406 29.406 30.346 -0.940 RESID 85 (K): H 8.056 8.056 8.158 -0.102 RESID 86 (V): N 116.401 116.401 118.455 -2.054 RESID 86 (V): HA 3.961 3.961 3.902 0.059 RESID 86 (V): CA 61.851 61.851 62.394 -0.543 RESID 86 (V): CB 33.329 33.329 31.620 1.709 RESID 86 (V): H 6.867 6.867 7.526 -0.659 RESID 87 (V): N 125.522 125.522 128.991 -3.469 RESID 87 (V): HA 3.881 3.881 3.885 -0.004 RESID 87 (V): CA 64.044 64.044 62.061 1.983 RESID 87 (V): CB 31.751 31.751 30.903 0.848 RESID 87 (V): H 8.340 8.340 8.385 -0.045 RESID 88 (I): N 120.175 120.175 121.184 -1.009 RESID 88 (I): HA 4.417 4.417 4.127 0.290 RESID 88 (I): CA 61.068 61.068 61.775 -0.707 RESID 88 (I): CB 39.827 39.827 38.216 1.611 RESID 88 (I): H 8.441 8.441 7.615 0.826 RESID 89 (G): N 108.028 108.028 105.315 2.713 RESID 89 (G): CA 46.084 46.084 44.927 1.157 RESID 89 (G): H 7.237 7.237 6.955 0.282 RESID 90 (W): N 115.373 115.373 118.224 -2.851 RESID 90 (W): HA 5.214 5.214 5.013 0.201 RESID 90 (W): CA 57.922 57.922 56.631 1.291 RESID 90 (W): CB 35.848 35.848 33.692 2.156 RESID 90 (W): H 9.234 9.234 8.712 0.522 RESID 91 (D): N 121.465 121.465 123.041 -1.576 RESID 91 (D): HA 5.721 5.721 4.725 0.996 RESID 91 (D): CA 54.299 54.299 53.654 0.645 RESID 91 (D): CB 42.900 42.900 40.922 1.978 RESID 91 (D): H 9.127 9.127 8.551 0.576 RESID 92 (K): N 120.982 120.982 125.711 -4.729 RESID 92 (K): HA 4.849 4.849 4.299 0.550 RESID 92 (K): CA 55.367 55.367 55.349 0.018 RESID 92 (K): CB 37.035 37.035 31.726 5.309 RESID 92 (K): H 9.374 9.374 8.029 1.345 RESID 93 (Y): N 118.204 118.204 123.523 -5.319 RESID 93 (Y): HA 5.279 5.279 4.697 0.582 RESID 93 (Y): CA 55.940 55.940 58.094 -2.154 RESID 93 (Y): CB 39.898 39.898 39.675 0.223 RESID 93 (Y): H 7.840 7.840 7.652 0.188 RESID 94 (F): N 117.039 117.039 115.146 1.893 RESID 94 (F): HA 5.810 5.810 5.084 0.726 RESID 94 (F): CA 56.340 56.340 57.154 -0.814 RESID 94 (F): CB 43.479 43.479 44.259 -0.780 RESID 94 (F): H 9.448 9.448 8.156 1.292 RESID 95 (E): N 122.322 122.322 120.995 1.327 RESID 95 (E): HA 4.855 4.855 5.108 -0.253 RESID 95 (E): CA 54.866 54.866 55.459 -0.592 RESID 95 (E): CB 33.890 33.890 29.617 4.273 RESID 95 (E): H 9.395 9.395 9.228 0.167 RESID 96 (I): N 124.779 124.779 123.938 0.841 RESID 96 (I): HA 4.629 4.629 4.356 0.273 RESID 96 (I): CA 58.571 58.571 59.951 -1.380 RESID 96 (I): CB 44.206 44.206 38.046 6.160 RESID 96 (I): H 9.298 9.298 8.324 0.974 RESID 97 (P): HA 4.554 4.554 4.577 -0.023 RESID 97 (P): CA 63.286 63.286 63.162 0.124 RESID 97 (P): CB 31.647 31.647 32.718 -1.071 RESID 98 (M): N 124.284 124.284 115.671 8.613 RESID 98 (M): HA 3.785 3.785 4.725 -0.940 RESID 98 (M): CA 60.531 60.531 56.494 4.037 RESID 98 (M): CB 33.260 33.260 34.152 -0.892 RESID 98 (M): H 8.441 8.441 8.023 0.418 RESID 99 (D): N 113.716 113.716 118.570 -4.854 RESID 99 (D): HA 4.476 4.476 4.741 -0.265 RESID 99 (D): CA 55.636 55.636 54.682 0.954 RESID 99 (D): CB 40.444 40.444 41.236 -0.792 RESID 99 (D): H 8.722 8.722 8.345 0.377 RESID 100 (A): N 117.791 117.791 122.050 -4.259 RESID 100 (A): HA 4.403 4.403 4.564 -0.161 RESID 100 (A): CA 52.322 52.322 52.085 0.237 RESID 100 (A): CB 20.921 20.921 19.852 1.069 RESID 100 (A): H 7.428 7.428 8.228 -0.800 RESID 101 (L): N 117.260 117.260 118.762 -1.502 RESID 101 (L): HA 4.441 4.441 4.382 0.059 RESID 101 (L): CA 54.372 54.372 54.713 -0.341 RESID 101 (L): CB 43.464 43.464 42.152 1.312 RESID 101 (L): H 7.063 7.063 7.779 -0.716 RESID 102 (Q): N 118.762 118.762 119.907 -1.145 RESID 102 (Q): HA 3.831 3.831 4.129 -0.298 RESID 102 (Q): CA 58.069 58.069 57.687 0.382 RESID 102 (Q): CB 30.266 30.266 29.357 0.909 RESID 102 (Q): H 9.006 9.006 8.626 0.381 RESID 103 (D): N 115.635 115.635 116.386 -0.751 RESID 103 (D): HA 4.389 4.389 4.784 -0.395 RESID 103 (D): CA 52.518 52.518 53.048 -0.530 RESID 103 (D): CB 41.524 41.524 42.944 -1.420 RESID 103 (D): H 7.915 7.915 7.801 0.114 RESID 104 (N): N 116.584 116.584 119.595 -3.011 RESID 104 (N): HA 4.268 4.268 4.340 -0.072 RESID 104 (N): CA 51.699 51.699 53.591 -1.892 RESID 104 (N): CB 35.783 35.783 37.869 -2.086 RESID 104 (N): H 7.930 7.930 8.541 -0.611 RESID 105 (S): N 113.212 113.212 112.612 0.600 RESID 105 (S): HA 5.201 5.201 5.189 0.012 RESID 105 (S): CA 57.800 57.800 57.096 0.704 RESID 105 (S): CB 66.764 66.764 66.139 0.625 RESID 105 (S): H 7.787 7.787 7.579 0.208 RESID 106 (I): N 116.188 116.188 122.531 -6.343 RESID 106 (I): HA 4.929 4.929 4.361 0.568 RESID 106 (I): CA 57.011 57.011 60.283 -3.272 RESID 106 (I): CB 42.277 42.277 40.249 2.028 RESID 106 (I): H 8.896 8.896 8.526 0.370 RESID 107 (Q): N 122.090 122.090 122.091 -0.001 RESID 107 (Q): HA 4.264 4.264 4.625 -0.361 RESID 107 (Q): CA 55.521 55.521 55.242 0.279 RESID 107 (Q): CB 33.421 33.421 32.782 0.639 RESID 107 (Q): H 7.300 7.300 8.316 -1.016 RESID 108 (I): N 125.164 125.164 123.726 1.438 RESID 108 (I): HA 4.322 4.322 4.698 -0.376 RESID 108 (I): CA 60.122 60.122 59.951 0.171 RESID 108 (I): CB 41.073 41.073 41.792 -0.719 RESID 108 (I): H 8.609 8.609 8.533 0.076 RESID 109 (K): N 122.025 122.025 120.030 1.995 RESID 109 (K): HA 5.194 5.194 5.361 -0.167 RESID 109 (K): CA 54.037 54.037 54.511 -0.474 RESID 109 (K): CB 36.354 36.354 36.913 -0.559 RESID 109 (K): H 8.217 8.217 8.848 -0.630 RESID 110 (A): N 120.594 120.594 120.784 -0.190 RESID 110 (A): HA 5.240 5.240 4.212 1.028 RESID 110 (A): CA 51.612 51.612 50.508 1.104 RESID 110 (A): CB 23.576 23.576 22.349 1.227 RESID 110 (A): H 8.799 8.799 8.484 0.315 RESID 111 (L): N 121.646 121.646 118.548 3.098 RESID 111 (L): HA 3.512 3.512 4.518 -1.006 RESID 111 (L): CA 55.346 55.346 54.407 0.939 RESID 111 (L): CB 45.286 45.286 42.880 2.406 RESID 111 (L): H 8.338 8.338 7.931 0.407 RESID 112 (S): N 120.259 120.259 121.238 -0.979 RESID 112 (S): HA 4.696 4.696 4.562 0.134 RESID 112 (S): CA 57.812 57.812 58.544 -0.732 RESID 112 (S): CB 63.515 63.515 64.564 -1.048 RESID 112 (S): H 8.781 8.781 7.849 0.932 RESID 113 (S): N 111.196 111.196 113.165 -1.969 RESID 113 (S): HA 4.376 4.376 4.612 -0.236 RESID 113 (S): CA 57.787 57.787 57.058 0.729 RESID 113 (S): CB 64.507 64.507 65.858 -1.351 RESID 113 (S): H 7.714 7.714 7.680 0.034 RESID 114 (G): N 109.379 109.379 111.982 -2.603 RESID 114 (G): CA 47.633 47.633 47.309 0.324 RESID 114 (G): H 8.604 8.604 8.904 -0.300 RESID 115 (T): N 114.961 114.961 117.188 -2.227 RESID 115 (T): HA 4.197 4.197 4.604 -0.407 RESID 115 (T): CA 60.982 60.982 61.616 -0.634 RESID 115 (T): CB 69.092 69.092 69.961 -0.869 RESID 115 (T): H 8.563 8.563 8.139 0.424 RESID 116 (T): N 118.347 118.347 118.878 -0.531 RESID 116 (T): HA 4.291 4.291 4.385 -0.094 RESID 116 (T): CA 63.325 63.325 63.901 -0.576 RESID 116 (T): CB 70.133 70.133 69.697 0.437 RESID 116 (T): H 8.165 8.165 8.216 -0.051 RESID 117 (F): N 124.654 124.654 124.595 0.059 RESID 117 (F): HA 4.750 4.750 5.014 -0.264 RESID 117 (F): CA 57.862 57.862 56.796 1.066 RESID 117 (F): CB 41.858 41.858 42.322 -0.464 RESID 117 (F): H 8.743 8.743 8.390 0.353 RESID 118 (V): N 120.346 120.346 126.763 -6.417 RESID 118 (V): HA 4.172 4.172 4.151 0.021 RESID 118 (V): CA 61.661 61.661 61.498 0.162 RESID 118 (V): CB 33.699 33.699 33.262 0.437 RESID 118 (V): H 8.982 8.982 8.789 0.193 RESID 119 (Y): N 122.700 122.700 128.019 -5.319 RESID 119 (Y): HA 4.816 4.816 4.767 0.049 RESID 119 (Y): CA 57.229 57.229 56.786 0.443 RESID 119 (Y): CB 41.474 41.474 39.485 1.989 RESID 119 (Y): H 8.596 8.596 8.617 -0.021 RESID 120 (S): N 115.100 115.100 119.087 -3.987 RESID 120 (S): HA 4.787 4.787 4.314 0.473 RESID 120 (S): CA 58.372 58.372 57.832 0.540 RESID 120 (S): CB 65.952 65.952 64.684 1.268 RESID 120 (S): H 8.896 8.896 8.803 0.093 RESID 121 (Q): N 120.667 120.667 118.739 1.928 RESID 121 (Q): HA 4.477 4.477 4.199 0.278 RESID 121 (Q): CA 55.807 55.807 56.401 -0.594 RESID 121 (Q): CB 29.004 29.004 29.295 -0.291 RESID 121 (Q): H 9.890 9.890 8.289 1.601 RESID 122 (K): N 124.483 124.483 122.550 1.933 RESID 122 (K): HA 4.689 4.689 4.774 -0.085 RESID 122 (K): CA 55.656 55.656 55.752 -0.096 RESID 122 (K): CB 33.583 33.583 34.219 -0.636 RESID 122 (K): H 8.490 8.490 8.350 0.140 RESID 123 (I): N 125.688 125.688 124.608 1.080 RESID 123 (I): HA 4.537 4.537 4.625 -0.088 RESID 123 (I): CA 57.407 57.407 59.337 -1.930 RESID 123 (I): CB 38.308 38.308 39.320 -1.012 RESID 123 (I): H 8.619 8.619 8.135 0.484 RESID 124 (D): N 126.406 126.406 128.234 -1.828 RESID 124 (D): HA 4.981 4.981 5.055 -0.074 RESID 124 (D): CA 54.125 54.125 56.115 -1.990 RESID 124 (D): CB 43.230 43.230 43.034 0.196 RESID 124 (D): H 8.478 8.478 8.062 0.416 RESID 125 (F): N 114.803 114.803 118.671 -3.868 RESID 125 (F): HA 5.054 5.054 5.016 0.038 RESID 125 (F): CA 55.698 55.698 55.893 -0.195 RESID 125 (F): CB 42.598 42.598 41.858 0.740 RESID 125 (F): H 7.887 7.887 8.638 -0.751 RESID 126 (E): N 118.039 118.039 120.731 -2.692 RESID 126 (E): HA 4.607 4.607 4.535 0.072 RESID 126 (E): CA 54.591 54.591 55.005 -0.414 RESID 126 (E): CB 33.121 33.121 32.406 0.715 RESID 126 (E): H 9.213 9.213 8.657 0.556 RESID 127 (R): N 119.397 119.397 122.272 -2.875 RESID 127 (R): HA 4.955 4.955 4.726 0.229 RESID 127 (R): CA 55.330 55.330 54.859 0.471 RESID 127 (R): CB 34.180 34.180 30.631 3.550 RESID 127 (R): H 8.413 8.413 8.670 -0.257 N HA C CA CB H RESID 3 (E): 2.101 -0.021 ----- 0.197 0.223 0.329 RESID 4 (A): -1.598 -0.248 ----- 0.055 1.282 -0.319 RESID 5 (L): -2.382 0.182 ----- -0.895 1.110 0.116 RESID 6 (P): ----- -0.475 ----- 1.114 0.392 ----- RESID 7 (L): -2.771 0.173 ----- 0.703 2.177 -0.174 RESID 8 (Y): -3.805 0.011 ----- 0.114 -0.307 -0.075 RESID 9 (Y): 1.773 -0.290 ----- 0.595 0.342 -0.358 RESID 10 (L): 2.774 0.554 ----- 0.526 0.267 -0.084 RESID 11 (Q): 1.001 0.134 ----- -1.094 2.119 -0.220 RESID 12 (I): 2.286 0.515 ----- -0.492 0.931 0.704 RESID 13 (T): 9.147 0.794 ----- -3.709 1.552 0.963 RESID 14 (G): 3.614 ----- ----- 1.974 ----- 0.073 RESID 15 (I): -0.703 0.110 ----- 0.313 2.249 0.279 RESID 16 (T): -2.878 -0.359 ----- 0.579 -1.988 -0.522 RESID 17 (S): -2.229 0.783 ----- 0.076 0.942 0.512 RESID 18 (D): -4.417 -1.073 ----- -0.571 -1.684 1.265 RESID 19 (G): 2.895 ----- ----- 1.501 ----- 0.296 RESID 20 (N): 1.104 -0.253 ----- 0.171 -3.851 -0.850 RESID 21 (D): -2.532 -0.292 ----- -0.124 -0.741 -0.704 RESID 22 (F): -7.524 -0.571 ----- 1.619 0.707 -0.970 RESID 23 (A): -3.384 0.239 ----- -0.395 0.057 -0.958 RESID 24 (W): 5.126 -0.603 ----- 1.395 -0.124 0.625 RESID 25 (D): 4.722 0.902 ----- -1.068 2.291 0.655 RESID 26 (N): 3.076 0.528 ----- -0.269 0.940 0.472 RESID 27 (L): -4.722 0.586 ----- -1.848 2.455 -0.341 RESID 28 (T): -4.644 0.310 ----- -1.783 1.794 0.209 RESID 29 (S): -3.242 -0.071 ----- 0.710 0.186 -0.063 RESID 30 (S): -2.041 -0.517 ----- 1.429 0.145 0.158 RESID 31 (Q): 0.195 0.174 ----- 0.001 1.069 -0.520 RESID 32 (T): -0.854 -0.141 ----- -0.031 -0.382 0.069 RESID 33 (K): -1.333 0.395 ----- -0.676 -0.714 0.052 RESID 34 (A): 2.391 -0.149 ----- -0.508 -0.631 -0.065 RESID 35 (P): ----- -0.061 ----- 0.660 0.367 ----- RESID 36 (N): 0.571 0.294 ----- -0.459 1.114 0.611 RESID 37 (V): 1.112 -0.381 ----- 0.467 0.229 -0.019 RESID 38 (L): -2.509 -0.114 ----- -0.774 -0.629 0.480 RESID 39 (K): -0.165 -0.121 ----- 0.732 -1.101 -0.583 RESID 40 (G): -0.802 ----- ----- -0.088 ----- 0.883 RESID 41 (N): -0.969 0.378 ----- 0.923 2.593 0.686 RESID 42 (K): 1.449 0.337 ----- 0.629 4.416 1.535 RESID 43 (L): -3.215 -0.072 ----- 0.077 2.092 -0.162 RESID 44 (Y): -2.601 0.424 ----- -0.236 2.233 -0.360 RESID 45 (V): -5.773 0.222 ----- -1.223 1.747 0.396 RESID 46 (K): 1.453 0.532 ----- -0.132 2.535 0.095 RESID 47 (A): 2.953 0.935 ----- -1.654 4.393 1.313 RESID 48 (R): -2.718 1.180 ----- -0.359 2.457 1.230 RESID 49 (F): -2.628 0.148 ----- -1.281 0.589 0.993 RESID 50 (M): -5.626 0.225 ----- 0.726 1.253 0.394 RESID 51 (G): -0.759 ----- ----- 0.334 ----- -0.099 RESID 52 (Y): -5.919 0.258 ----- -0.994 1.823 -0.090 RESID 53 (T): -4.429 0.215 ----- -2.325 0.193 -0.595 RESID 54 (K): -0.358 0.266 ----- -1.025 1.696 0.274 RESID 55 (L): -0.722 -0.086 ----- 3.381 4.849 0.409 RESID 56 (T): 5.406 0.175 ----- 1.236 -0.758 0.261 RESID 57 (V): 3.571 -0.359 ----- 0.284 -0.786 0.616 RESID 58 (I): 2.341 -0.442 ----- 0.981 0.888 -1.395 RESID 59 (T): 4.133 -0.147 ----- 0.635 -0.146 0.067 RESID 60 (G): 4.731 ----- ----- -1.323 ----- 1.363 RESID 61 (K): -1.184 -0.187 ----- 0.322 0.787 -0.346 RESID 62 (D): -1.318 -0.158 ----- 1.204 0.189 0.714 RESID 63 (G): -4.168 ----- ----- 0.383 ----- 0.247 RESID 64 (K): -0.118 -0.296 ----- -0.216 -2.111 -1.566 RESID 65 (N): -1.193 -0.339 ----- -1.697 -1.763 0.508 RESID 66 (L): 0.695 0.167 ----- -1.536 1.951 0.329 RESID 67 (L): -1.478 -0.068 ----- -0.196 0.311 -0.341 RESID 68 (Y): 1.085 -0.218 ----- 1.983 0.347 -0.591 RESID 69 (N): -4.900 -0.311 ----- -1.949 -2.960 -0.486 RESID 70 (G): -2.552 ----- ----- 0.604 ----- -0.711 RESID 71 (T): -0.302 -0.297 ----- 2.403 -0.619 -0.258 RESID 72 (A): -7.667 0.595 ----- -2.689 3.636 -0.354 RESID 73 (K): -9.084 -0.132 ----- -0.127 0.443 -0.052 RESID 74 (M): 5.284 -0.078 ----- -0.535 -2.340 0.418 RESID 75 (F): 1.785 0.014 ----- -1.061 1.022 -0.314 RESID 76 (K): 0.699 -0.159 ----- 1.295 1.299 -0.336 RESID 77 (S): -1.242 -0.221 ----- -0.300 -0.882 -0.138 RESID 78 (D): 0.519 0.213 ----- 0.193 -0.318 0.759 RESID 79 (A): 1.514 -0.961 ----- 2.089 -1.156 0.131 RESID 80 (I): -3.549 -0.280 ----- -0.392 0.778 0.102 RESID 81 (L): -1.619 -0.108 ----- 0.017 0.718 -0.081 RESID 82 (G): -1.150 ----- ----- -1.157 ----- 0.176 RESID 83 (Q): 0.845 0.261 ----- -0.737 2.277 0.475 RESID 84 (N): -6.299 -0.268 ----- 0.897 -0.167 0.391 RESID 85 (K): -7.201 -0.342 ----- 1.419 -0.940 -0.102 RESID 86 (V): -2.054 0.059 ----- -0.543 1.709 -0.659 RESID 87 (V): -3.469 -0.004 ----- 1.983 0.848 -0.045 RESID 88 (I): -1.009 0.290 ----- -0.707 1.611 0.826 RESID 89 (G): 2.713 ----- ----- 1.157 ----- 0.282 RESID 90 (W): -2.851 0.201 ----- 1.291 2.156 0.522 RESID 91 (D): -1.576 0.996 ----- 0.645 1.978 0.576 RESID 92 (K): -4.729 0.550 ----- 0.018 5.309 1.345 RESID 93 (Y): -5.319 0.582 ----- -2.154 0.223 0.188 RESID 94 (F): 1.893 0.726 ----- -0.814 -0.780 1.292 RESID 95 (E): 1.327 -0.253 ----- -0.592 4.273 0.167 RESID 96 (I): 0.841 0.273 ----- -1.380 6.160 0.974 RESID 97 (P): ----- -0.023 ----- 0.124 -1.071 ----- RESID 98 (M): 8.613 -0.940 ----- 4.037 -0.892 0.418 RESID 99 (D): -4.854 -0.265 ----- 0.954 -0.792 0.377 RESID 100 (A): -4.259 -0.161 ----- 0.237 1.069 -0.800 RESID 101 (L): -1.502 0.059 ----- -0.341 1.312 -0.716 RESID 102 (Q): -1.145 -0.298 ----- 0.382 0.909 0.381 RESID 103 (D): -0.751 -0.395 ----- -0.530 -1.420 0.114 RESID 104 (N): -3.011 -0.072 ----- -1.892 -2.086 -0.611 RESID 105 (S): 0.600 0.012 ----- 0.704 0.625 0.208 RESID 106 (I): -6.343 0.568 ----- -3.272 2.028 0.370 RESID 107 (Q): -0.001 -0.361 ----- 0.279 0.639 -1.016 RESID 108 (I): 1.438 -0.376 ----- 0.171 -0.719 0.076 RESID 109 (K): 1.995 -0.167 ----- -0.474 -0.559 -0.630 RESID 110 (A): -0.190 1.028 ----- 1.104 1.227 0.315 RESID 111 (L): 3.098 -1.006 ----- 0.939 2.406 0.407 RESID 112 (S): -0.979 0.134 ----- -0.732 -1.048 0.932 RESID 113 (S): -1.969 -0.236 ----- 0.729 -1.351 0.034 RESID 114 (G): -2.603 ----- ----- 0.324 ----- -0.300 RESID 115 (T): -2.227 -0.407 ----- -0.634 -0.869 0.424 RESID 116 (T): -0.531 -0.094 ----- -0.576 0.437 -0.051 RESID 117 (F): 0.059 -0.264 ----- 1.066 -0.464 0.353 RESID 118 (V): -6.417 0.021 ----- 0.162 0.437 0.193 RESID 119 (Y): -5.319 0.049 ----- 0.443 1.989 -0.021 RESID 120 (S): -3.987 0.473 ----- 0.540 1.268 0.093 RESID 121 (Q): 1.928 0.278 ----- -0.594 -0.291 1.601 RESID 122 (K): 1.933 -0.085 ----- -0.096 -0.636 0.140 RESID 123 (I): 1.080 -0.088 ----- -1.930 -1.012 0.484 RESID 124 (D): -1.828 -0.074 ----- -1.990 0.196 0.416 RESID 125 (F): -3.868 0.038 ----- -0.195 0.740 -0.751 RESID 126 (E): -2.692 0.072 ----- -0.414 0.715 0.556 RESID 127 (R): -2.875 0.229 ----- 0.471 3.550 -0.257 DATA CS_STAT_INFO N RMS: 3.407 ppm Count: 122 Average Difference: 0.932 +/- 3.291 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 116 Average Difference: -0.022 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 126 Average Difference: 0.015 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.792 ppm Count: 116 Average Difference: -0.643 +/- 1.680 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 122 Average Difference: -0.128 +/- 0.594 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.575 -0.350 RESID 2 (A): CA 53.090 53.090 52.428 0.662 RESID 2 (A): CB 19.515 19.515 19.766 -0.251 RESID 3 (E): N 118.137 118.137 118.913 -0.776 RESID 3 (E): HA 4.145 4.145 4.521 -0.376 RESID 3 (E): CA 56.998 56.998 55.327 1.671 RESID 3 (E): CB 30.255 30.255 30.529 -0.274 RESID 3 (E): H 8.544 8.544 7.732 0.812 RESID 4 (A): N 122.826 122.826 122.657 0.169 RESID 4 (A): HA 4.322 4.322 4.389 -0.067 RESID 4 (A): CA 52.088 52.088 52.872 -0.784 RESID 4 (A): CB 19.640 19.640 17.925 1.715 RESID 4 (A): H 7.966 7.966 8.607 -0.641 RESID 5 (L): N 121.880 121.880 120.509 1.371 RESID 5 (L): HA 4.640 4.640 4.349 0.291 RESID 5 (L): CA 53.103 53.103 53.673 -0.570 RESID 5 (L): CB 42.954 42.954 42.138 0.816 RESID 5 (L): H 7.974 7.974 8.174 -0.200 RESID 6 (P): HA 4.260 4.260 4.664 -0.404 RESID 6 (P): CA 63.103 63.103 62.261 0.842 RESID 6 (P): CB 32.731 32.731 32.323 0.408 RESID 7 (L): N 119.980 119.980 123.120 -3.140 RESID 7 (L): HA 4.277 4.277 4.281 -0.004 RESID 7 (L): CA 56.196 56.196 55.638 0.558 RESID 7 (L): CB 44.044 44.044 41.920 2.124 RESID 7 (L): H 7.929 7.929 8.179 -0.250 RESID 8 (Y): N 119.529 119.529 123.937 -4.408 RESID 8 (Y): HA 4.970 4.970 4.992 -0.022 RESID 8 (Y): CA 55.908 55.908 55.029 0.879 RESID 8 (Y): CB 39.005 39.005 39.424 -0.419 RESID 8 (Y): H 8.357 8.357 8.908 -0.551 RESID 9 (Y): N 122.356 122.356 119.808 2.548 RESID 9 (Y): HA 4.432 4.432 4.689 -0.257 RESID 9 (Y): CA 58.389 58.389 57.387 1.002 RESID 9 (Y): CB 42.339 42.339 42.157 0.181 RESID 9 (Y): H 7.075 7.075 7.604 -0.529 RESID 10 (L): N 128.807 128.807 128.416 0.391 RESID 10 (L): HA 4.961 4.961 4.710 0.251 RESID 10 (L): CA 54.047 54.047 53.476 0.571 RESID 10 (L): CB 45.521 45.521 44.356 1.165 RESID 10 (L): H 7.798 7.798 7.939 -0.141 RESID 11 (Q): N 121.025 121.025 122.311 -1.286 RESID 11 (Q): HA 4.416 4.416 4.344 0.072 RESID 11 (Q): CA 54.289 54.289 55.178 -0.889 RESID 11 (Q): CB 34.098 34.098 32.909 1.189 RESID 11 (Q): H 8.008 8.008 7.580 0.428 RESID 12 (I): N 125.160 125.160 121.022 4.138 RESID 12 (I): HA 4.249 4.249 3.800 0.449 RESID 12 (I): CA 63.553 63.553 63.234 0.319 RESID 12 (I): CB 38.447 38.447 36.940 1.507 RESID 12 (I): H 9.732 9.732 9.043 0.689 RESID 13 (T): N 117.703 117.703 108.386 9.317 RESID 13 (T): HA 4.701 4.701 3.904 0.797 RESID 13 (T): CA 61.698 61.698 64.614 -2.916 RESID 13 (T): CB 69.497 69.497 67.850 1.647 RESID 13 (T): H 9.296 9.296 8.330 0.966 RESID 14 (G): N 110.292 110.292 108.146 2.146 RESID 14 (G): CA 46.544 46.544 44.172 2.372 RESID 14 (G): H 7.996 7.996 8.093 -0.097 RESID 15 (I): N 120.779 120.779 121.584 -0.805 RESID 15 (I): HA 5.676 5.676 5.554 0.122 RESID 15 (I): CA 60.444 60.444 59.746 0.698 RESID 15 (I): CB 44.301 44.301 42.334 1.967 RESID 15 (I): H 9.027 9.027 8.558 0.469 RESID 16 (T): N 117.111 117.111 117.921 -0.810 RESID 16 (T): HA 4.127 4.127 4.588 -0.461 RESID 16 (T): CA 60.966 60.966 60.126 0.840 RESID 16 (T): CB 67.596 67.596 69.988 -2.392 RESID 16 (T): H 8.638 8.638 9.107 -0.469 RESID 17 (S): N 111.373 111.373 114.388 -3.015 RESID 17 (S): HA 5.502 5.502 4.640 0.862 RESID 17 (S): CA 57.321 57.321 56.561 0.760 RESID 17 (S): CB 66.997 66.997 66.344 0.653 RESID 17 (S): H 8.606 8.606 7.986 0.620 RESID 18 (D): N 119.183 119.183 121.771 -2.588 RESID 18 (D): HA 3.403 3.403 4.194 -0.791 RESID 18 (D): CA 56.382 56.382 57.862 -1.480 RESID 18 (D): CB 39.421 39.421 40.922 -1.502 RESID 18 (D): H 9.272 9.272 7.980 1.292 RESID 19 (G): N 108.000 108.000 104.901 3.099 RESID 19 (G): CA 46.455 46.455 44.980 1.476 RESID 19 (G): H 7.880 7.880 7.892 -0.012 RESID 20 (N): N 120.069 120.069 118.494 1.575 RESID 20 (N): HA 4.619 4.619 4.849 -0.230 RESID 20 (N): CA 52.236 52.236 52.145 0.091 RESID 20 (N): CB 36.085 36.085 39.938 -3.853 RESID 20 (N): H 6.957 6.957 7.640 -0.683 RESID 21 (D): N 117.270 117.270 118.254 -0.984 RESID 21 (D): HA 4.108 4.108 4.429 -0.321 RESID 21 (D): CA 55.822 55.822 55.759 0.063 RESID 21 (D): CB 39.251 39.251 38.907 0.343 RESID 21 (D): H 7.859 7.859 8.078 -0.219 RESID 22 (F): N 105.457 105.457 113.107 -7.650 RESID 22 (F): HA 3.230 3.230 3.725 -0.495 RESID 22 (F): CA 59.664 59.664 58.806 0.858 RESID 22 (F): CB 36.228 36.228 35.894 0.334 RESID 22 (F): H 6.915 6.915 7.665 -0.750 RESID 23 (A): N 118.515 118.515 121.955 -3.440 RESID 23 (A): HA 4.434 4.434 4.195 0.239 RESID 23 (A): CA 51.650 51.650 51.759 -0.109 RESID 23 (A): CB 17.963 17.963 17.752 0.211 RESID 23 (A): H 6.692 6.692 7.648 -0.956 RESID 24 (W): N 129.573 129.573 123.437 6.136 RESID 24 (W): HA 3.946 3.946 4.583 -0.637 RESID 24 (W): CA 59.969 59.969 58.484 1.485 RESID 24 (W): CB 29.788 29.788 30.002 -0.214 RESID 24 (W): H 8.660 8.660 7.805 0.855 RESID 25 (D): N 122.318 122.318 117.379 4.939 RESID 25 (D): HA 5.139 5.139 4.235 0.904 RESID 25 (D): CA 54.279 54.279 55.318 -1.039 RESID 25 (D): CB 42.699 42.699 40.324 2.375 RESID 25 (D): H 9.024 9.024 8.360 0.664 RESID 26 (N): N 121.192 121.192 117.748 3.444 RESID 26 (N): HA 5.113 5.113 4.513 0.600 RESID 26 (N): CA 53.635 53.635 54.105 -0.470 RESID 26 (N): CB 39.832 39.832 38.527 1.305 RESID 26 (N): H 8.724 8.724 8.361 0.363 RESID 27 (L): N 120.887 120.887 125.692 -4.805 RESID 27 (L): HA 4.965 4.965 4.343 0.622 RESID 27 (L): CA 53.516 53.516 55.104 -1.588 RESID 27 (L): CB 45.143 45.143 41.958 3.185 RESID 27 (L): H 7.717 7.717 8.186 -0.469 RESID 28 (T): N 111.864 111.864 115.667 -3.803 RESID 28 (T): HA 4.645 4.645 4.360 0.285 RESID 28 (T): CA 60.667 60.667 61.810 -1.143 RESID 28 (T): CB 71.081 71.081 69.597 1.484 RESID 28 (T): H 8.503 8.503 8.191 0.312 RESID 29 (S): N 114.057 114.057 117.341 -3.284 RESID 29 (S): HA 4.145 4.145 4.224 -0.079 RESID 29 (S): CA 61.268 61.268 61.230 0.038 RESID 29 (S): CB 63.402 63.402 63.038 0.364 RESID 29 (S): H 8.632 8.632 8.672 -0.040 RESID 30 (S): N 111.758 111.758 115.262 -3.504 RESID 30 (S): HA 4.438 4.438 4.998 -0.560 RESID 30 (S): CA 58.571 58.571 57.184 1.387 RESID 30 (S): CB 63.762 63.762 63.486 0.276 RESID 30 (S): H 7.840 7.840 7.851 -0.011 RESID 31 (Q): N 121.686 121.686 121.912 -0.226 RESID 31 (Q): HA 4.330 4.330 4.138 0.192 RESID 31 (Q): CA 57.007 57.007 57.184 -0.177 RESID 31 (Q): CB 30.579 30.579 29.539 1.040 RESID 31 (Q): H 7.385 7.385 7.555 -0.170 RESID 32 (T): N 110.118 110.118 111.724 -1.606 RESID 32 (T): HA 4.594 4.594 4.667 -0.073 RESID 32 (T): CA 61.696 61.696 61.447 0.249 RESID 32 (T): CB 69.776 69.776 70.609 -0.833 RESID 32 (T): H 8.275 8.275 8.465 -0.190 RESID 33 (K): N 120.068 120.068 121.226 -1.158 RESID 33 (K): HA 5.196 5.196 5.256 -0.060 RESID 33 (K): CA 54.138 54.138 55.013 -0.875 RESID 33 (K): CB 35.450 35.450 36.830 -1.380 RESID 33 (K): H 7.418 7.418 7.445 -0.027 RESID 34 (A): N 128.412 128.412 124.537 3.875 RESID 34 (A): HA 4.242 4.242 4.439 -0.197 RESID 34 (A): CA 50.728 50.728 50.959 -0.231 RESID 34 (A): CB 17.487 17.487 17.946 -0.459 RESID 34 (A): H 8.652 8.652 8.621 0.031 RESID 35 (P): HA 4.249 4.249 4.345 -0.096 RESID 35 (P): CA 64.902 64.902 63.868 1.034 RESID 35 (P): CB 32.737 32.737 32.364 0.373 RESID 36 (N): N 114.604 114.604 114.338 0.266 RESID 36 (N): HA 5.118 5.118 4.873 0.245 RESID 36 (N): CA 51.766 51.766 51.900 -0.134 RESID 36 (N): CB 42.006 42.006 41.029 0.977 RESID 36 (N): H 8.461 8.461 7.735 0.726 RESID 37 (V): N 122.749 122.749 120.959 1.790 RESID 37 (V): HA 3.640 3.640 3.915 -0.275 RESID 37 (V): CA 63.885 63.885 63.315 0.570 RESID 37 (V): CB 32.377 32.377 31.421 0.956 RESID 37 (V): H 8.401 8.401 8.544 -0.143 RESID 38 (L): N 127.355 127.355 130.547 -3.192 RESID 38 (L): HA 4.332 4.332 4.244 0.088 RESID 38 (L): CA 54.051 54.051 54.886 -0.835 RESID 38 (L): CB 41.542 41.542 40.829 0.713 RESID 38 (L): H 8.614 8.614 8.149 0.465 RESID 39 (K): N 121.057 121.057 122.485 -1.428 RESID 39 (K): HA 4.398 4.398 4.463 -0.065 RESID 39 (K): CA 56.150 56.150 55.505 0.645 RESID 39 (K): CB 33.264 33.264 34.154 -0.890 RESID 39 (K): H 7.744 7.744 7.904 -0.160 RESID 40 (G): N 108.549 108.549 108.627 -0.078 RESID 40 (G): CA 44.866 44.866 45.474 -0.608 RESID 40 (G): H 9.081 9.081 8.853 0.228 RESID 41 (N): N 116.858 116.858 115.071 1.787 RESID 41 (N): HA 5.045 5.045 4.200 0.845 RESID 41 (N): CA 54.501 54.501 55.382 -0.881 RESID 41 (N): CB 42.406 42.406 38.168 4.238 RESID 41 (N): H 9.194 9.194 8.099 1.095 RESID 42 (K): N 122.525 122.525 120.331 2.194 RESID 42 (K): HA 4.536 4.536 4.338 0.198 RESID 42 (K): CA 56.312 56.312 54.595 1.717 RESID 42 (K): CB 36.099 36.099 31.251 4.848 RESID 42 (K): H 9.008 9.008 7.404 1.604 RESID 43 (L): N 123.591 123.591 126.160 -2.569 RESID 43 (L): HA 4.286 4.286 4.023 0.263 RESID 43 (L): CA 53.263 53.263 53.916 -0.653 RESID 43 (L): CB 45.258 45.258 43.287 1.971 RESID 43 (L): H 8.646 8.646 8.772 -0.126 RESID 44 (Y): N 122.012 122.012 125.673 -3.661 RESID 44 (Y): HA 5.817 5.817 5.574 0.243 RESID 44 (Y): CA 56.192 56.192 55.716 0.476 RESID 44 (Y): CB 41.330 41.330 38.736 2.594 RESID 44 (Y): H 8.332 8.332 8.776 -0.444 RESID 45 (V): N 115.435 115.435 122.927 -7.492 RESID 45 (V): HA 5.229 5.229 4.583 0.646 RESID 45 (V): CA 59.920 59.920 61.882 -1.962 RESID 45 (V): CB 37.170 37.170 34.367 2.803 RESID 45 (V): H 8.929 8.929 9.154 -0.225 RESID 46 (K): N 125.844 125.844 124.241 1.603 RESID 46 (K): HA 4.860 4.860 4.309 0.551 RESID 46 (K): CA 54.298 54.298 54.293 0.005 RESID 46 (K): CB 35.443 35.443 32.454 2.989 RESID 46 (K): H 8.572 8.572 8.589 -0.017 RESID 47 (A): N 126.925 126.925 125.062 1.863 RESID 47 (A): HA 5.251 5.251 4.388 0.863 RESID 47 (A): CA 50.712 50.712 52.264 -1.552 RESID 47 (A): CB 23.887 23.887 19.680 4.207 RESID 47 (A): H 9.421 9.421 8.037 1.384 RESID 48 (R): N 122.897 122.897 124.776 -1.879 RESID 48 (R): HA 5.347 5.347 4.384 0.963 RESID 48 (R): CA 55.495 55.495 55.246 0.249 RESID 48 (R): CB 32.687 32.687 30.778 1.909 RESID 48 (R): H 8.971 8.971 8.128 0.843 RESID 49 (F): N 125.947 125.947 128.031 -2.084 RESID 49 (F): HA 5.036 5.036 4.979 0.057 RESID 49 (F): CA 55.820 55.820 56.719 -0.899 RESID 49 (F): CB 41.379 41.379 39.608 1.770 RESID 49 (F): H 9.532 9.532 8.167 1.365 RESID 50 (M): N 117.441 117.441 123.795 -6.354 RESID 50 (M): HA 5.043 5.043 4.585 0.458 RESID 50 (M): CA 54.494 54.494 53.941 0.553 RESID 50 (M): CB 33.356 33.356 31.014 2.342 RESID 50 (M): H 8.463 8.463 8.291 0.172 RESID 51 (G): N 110.428 110.428 111.890 -1.462 RESID 51 (G): CA 44.748 44.748 44.383 0.365 RESID 51 (G): H 7.771 7.771 8.200 -0.429 RESID 52 (Y): N 115.879 115.879 120.363 -4.484 RESID 52 (Y): HA 4.635 4.635 4.569 0.066 RESID 52 (Y): CA 58.678 58.678 60.423 -1.745 RESID 52 (Y): CB 41.034 41.034 39.609 1.425 RESID 52 (Y): H 8.714 8.714 8.800 -0.086 RESID 53 (T): N 117.451 117.451 117.366 0.085 RESID 53 (T): HA 4.701 4.701 4.516 0.184 RESID 53 (T): CA 59.819 59.819 60.620 -0.801 RESID 53 (T): CB 70.062 70.062 69.959 0.103 RESID 53 (T): H 7.561 7.561 8.308 -0.747 RESID 54 (K): N 124.003 124.003 125.325 -1.322 RESID 54 (K): HA 4.343 4.343 4.471 -0.128 RESID 54 (K): CA 55.678 55.678 56.092 -0.414 RESID 54 (K): CB 34.155 34.155 33.012 1.143 RESID 54 (K): H 8.531 8.531 8.528 0.003 RESID 55 (L): N 121.974 121.974 123.227 -1.253 RESID 55 (L): HA 4.519 4.519 4.600 -0.081 RESID 55 (L): CA 56.703 56.703 54.792 1.911 RESID 55 (L): CB 45.182 45.182 42.266 2.916 RESID 55 (L): H 8.099 8.099 7.743 0.356 RESID 56 (T): N 122.441 122.441 117.178 5.263 RESID 56 (T): HA 4.658 4.658 4.508 0.150 RESID 56 (T): CA 62.633 62.633 62.203 0.430 RESID 56 (T): CB 69.256 69.256 69.720 -0.464 RESID 56 (T): H 7.980 7.980 8.031 -0.051 RESID 57 (V): N 125.097 125.097 127.593 -2.496 RESID 57 (V): HA 4.137 4.137 4.596 -0.459 RESID 57 (V): CA 61.399 61.399 61.492 -0.093 RESID 57 (V): CB 35.290 35.290 34.357 0.933 RESID 57 (V): H 9.314 9.314 9.252 0.062 RESID 58 (I): N 123.690 123.690 129.193 -5.503 RESID 58 (I): HA 4.146 4.146 4.688 -0.542 RESID 58 (I): CA 61.340 61.340 59.760 1.580 RESID 58 (I): CB 41.556 41.556 37.429 4.127 RESID 58 (I): H 7.076 7.076 9.163 -2.087 RESID 59 (T): N 124.920 124.920 120.140 4.780 RESID 59 (T): HA 4.302 4.302 4.012 0.290 RESID 59 (T): CA 64.250 64.250 65.231 -0.981 RESID 59 (T): CB 69.107 69.107 69.018 0.089 RESID 59 (T): H 8.981 8.981 8.686 0.295 RESID 60 (G): N 113.283 113.283 108.293 4.990 RESID 60 (G): CA 44.153 44.153 44.989 -0.836 RESID 60 (G): H 8.952 8.952 7.645 1.307 RESID 61 (K): N 119.343 119.343 119.876 -0.533 RESID 61 (K): HA 3.902 3.902 4.123 -0.221 RESID 61 (K): CA 58.796 58.796 58.740 0.056 RESID 61 (K): CB 33.104 33.104 32.476 0.628 RESID 61 (K): H 8.221 8.221 8.499 -0.278 RESID 62 (D): N 116.584 116.584 118.668 -2.084 RESID 62 (D): HA 4.346 4.346 4.637 -0.291 RESID 62 (D): CA 55.107 55.107 54.538 0.570 RESID 62 (D): CB 40.311 40.311 40.644 -0.333 RESID 62 (D): H 8.664 8.664 8.298 0.366 RESID 63 (G): N 104.314 104.314 107.960 -3.646 RESID 63 (G): CA 46.108 46.108 46.124 -0.016 RESID 63 (G): H 8.081 8.081 7.752 0.329 RESID 64 (K): N 118.980 118.980 118.093 0.887 RESID 64 (K): HA 4.132 4.132 4.366 -0.234 RESID 64 (K): CA 56.052 56.052 54.873 1.179 RESID 64 (K): CB 33.457 33.457 32.854 0.603 RESID 64 (K): H 7.218 7.218 7.687 -0.469 RESID 65 (N): N 116.561 116.561 117.821 -1.260 RESID 65 (N): HA 4.775 4.775 4.489 0.286 RESID 65 (N): CA 51.997 51.997 53.351 -1.354 RESID 65 (N): CB 37.931 37.931 37.959 -0.028 RESID 65 (N): H 8.599 8.599 7.877 0.722 RESID 66 (L): N 125.667 125.667 124.294 1.373 RESID 66 (L): HA 4.282 4.282 4.078 0.204 RESID 66 (L): CA 56.524 56.524 57.899 -1.375 RESID 66 (L): CB 44.040 44.040 41.480 2.560 RESID 66 (L): H 9.476 9.476 8.959 0.517 RESID 67 (L): N 113.902 113.902 120.192 -6.290 RESID 67 (L): HA 4.409 4.409 4.474 -0.065 RESID 67 (L): CA 56.196 56.196 57.575 -1.379 RESID 67 (L): CB 42.199 42.199 42.176 0.023 RESID 67 (L): H 7.632 7.632 8.137 -0.505 RESID 68 (Y): N 118.205 118.205 117.869 0.336 RESID 68 (Y): HA 4.439 4.439 4.344 0.095 RESID 68 (Y): CA 59.687 59.687 60.188 -0.501 RESID 68 (Y): CB 39.234 39.234 38.724 0.511 RESID 68 (Y): H 7.273 7.273 8.051 -0.778 RESID 69 (N): N 112.856 112.856 117.434 -4.578 RESID 69 (N): HA 4.672 4.672 4.515 0.157 RESID 69 (N): CA 52.161 52.161 54.998 -2.837 RESID 69 (N): CB 38.723 38.723 39.869 -1.146 RESID 69 (N): H 7.522 7.522 8.174 -0.652 RESID 70 (G): N 104.336 104.336 105.499 -1.163 RESID 70 (G): CA 46.230 46.230 45.214 1.016 RESID 70 (G): H 7.333 7.333 8.402 -1.069 RESID 71 (T): N 115.586 115.586 115.973 -0.387 RESID 71 (T): HA 3.955 3.955 4.215 -0.260 RESID 71 (T): CA 66.395 66.395 64.652 1.743 RESID 71 (T): CB 68.565 68.565 69.076 -0.511 RESID 71 (T): H 7.985 7.985 8.183 -0.198 RESID 72 (A): N 117.985 117.985 121.324 -3.339 RESID 72 (A): HA 5.192 5.192 5.396 -0.204 RESID 72 (A): CA 49.762 49.762 50.452 -0.690 RESID 72 (A): CB 23.334 23.334 22.235 1.099 RESID 72 (A): H 7.621 7.621 7.431 0.190 RESID 73 (K): N 115.606 115.606 119.628 -4.022 RESID 73 (K): HA 4.664 4.664 4.811 -0.147 RESID 73 (K): CA 55.293 55.293 56.402 -1.109 RESID 73 (K): CB 36.902 36.902 36.868 0.034 RESID 73 (K): H 8.527 8.527 9.347 -0.820 RESID 74 (M): N 125.163 125.163 119.565 5.598 RESID 74 (M): HA 4.803 4.803 4.749 0.054 RESID 74 (M): CA 55.137 55.137 56.167 -1.030 RESID 74 (M): CB 32.012 32.012 33.989 -1.977 RESID 74 (M): H 8.980 8.980 8.508 0.472 RESID 75 (F): N 120.436 120.436 118.002 2.434 RESID 75 (F): HA 4.858 4.858 4.915 -0.057 RESID 75 (F): CA 56.473 56.473 56.904 -0.431 RESID 75 (F): CB 41.018 41.018 39.403 1.615 RESID 75 (F): H 8.042 8.042 8.156 -0.114 RESID 76 (K): N 121.509 121.509 121.688 -0.179 RESID 76 (K): HA 4.217 4.217 4.433 -0.216 RESID 76 (K): CA 56.856 56.856 55.984 0.872 RESID 76 (K): CB 35.568 35.568 34.370 1.198 RESID 76 (K): H 6.939 6.939 7.391 -0.452 RESID 77 (S): N 116.975 116.975 120.348 -3.373 RESID 77 (S): HA 5.264 5.264 4.978 0.286 RESID 77 (S): CA 56.777 56.777 57.518 -0.741 RESID 77 (S): CB 65.133 65.133 64.740 0.393 RESID 77 (S): H 8.213 8.213 8.552 -0.339 RESID 78 (D): N 124.581 124.581 125.332 -0.751 RESID 78 (D): HA 5.153 5.153 4.918 0.235 RESID 78 (D): CA 53.149 53.149 52.734 0.415 RESID 78 (D): CB 44.246 44.246 43.830 0.416 RESID 78 (D): H 9.438 9.438 8.591 0.847 RESID 79 (A): N 125.561 125.561 121.132 4.429 RESID 79 (A): HA 3.756 3.756 4.633 -0.877 RESID 79 (A): CA 52.943 52.943 50.760 2.183 RESID 79 (A): CB 19.678 19.678 21.859 -2.181 RESID 79 (A): H 8.612 8.612 8.337 0.275 RESID 80 (I): N 122.366 122.366 120.181 2.185 RESID 80 (I): HA 3.892 3.892 4.314 -0.422 RESID 80 (I): CA 60.473 60.473 60.549 -0.076 RESID 80 (I): CB 38.791 38.791 41.392 -2.601 RESID 80 (I): H 8.170 8.170 8.326 -0.156 RESID 81 (L): N 125.532 125.532 124.226 1.306 RESID 81 (L): HA 4.740 4.740 5.156 -0.416 RESID 81 (L): CA 53.904 53.904 52.365 1.539 RESID 81 (L): CB 43.881 43.881 44.104 -0.223 RESID 81 (L): H 8.322 8.322 8.513 -0.191 RESID 82 (G): N 108.372 108.372 107.622 0.750 RESID 82 (G): CA 43.830 43.830 44.890 -1.060 RESID 82 (G): H 8.841 8.841 8.432 0.409 RESID 83 (Q): N 120.869 120.869 121.474 -0.605 RESID 83 (Q): HA 4.010 4.010 3.633 0.377 RESID 83 (Q): CA 57.694 57.694 58.693 -0.999 RESID 83 (Q): CB 28.845 28.845 27.127 1.718 RESID 83 (Q): H 8.607 8.607 8.268 0.339 RESID 84 (N): N 115.867 115.867 119.976 -4.109 RESID 84 (N): HA 4.389 4.389 4.652 -0.263 RESID 84 (N): CA 54.010 54.010 52.996 1.014 RESID 84 (N): CB 37.554 37.554 37.257 0.297 RESID 84 (N): H 8.693 8.693 8.174 0.519 RESID 85 (K): N 108.635 108.635 114.243 -5.608 RESID 85 (K): HA 3.503 3.503 3.827 -0.324 RESID 85 (K): CA 58.260 58.260 57.247 1.013 RESID 85 (K): CB 29.406 29.406 30.509 -1.103 RESID 85 (K): H 8.056 8.056 8.333 -0.277 RESID 86 (V): N 116.401 116.401 119.004 -2.603 RESID 86 (V): HA 3.961 3.961 4.097 -0.136 RESID 86 (V): CA 61.851 61.851 60.455 1.396 RESID 86 (V): CB 33.329 33.329 32.689 0.640 RESID 86 (V): H 6.867 6.867 7.452 -0.585 RESID 87 (V): N 125.522 125.522 129.380 -3.858 RESID 87 (V): HA 3.881 3.881 3.826 0.055 RESID 87 (V): CA 64.044 64.044 63.693 0.351 RESID 87 (V): CB 31.751 31.751 31.856 -0.105 RESID 87 (V): H 8.340 8.340 8.665 -0.325 RESID 88 (I): N 120.175 120.175 123.272 -3.097 RESID 88 (I): HA 4.417 4.417 4.459 -0.042 RESID 88 (I): CA 61.068 61.068 60.569 0.499 RESID 88 (I): CB 39.827 39.827 39.722 0.105 RESID 88 (I): H 8.441 8.441 8.532 -0.091 RESID 89 (G): N 108.028 108.028 106.901 1.127 RESID 89 (G): CA 46.084 46.084 45.206 0.878 RESID 89 (G): H 7.237 7.237 7.327 -0.090 RESID 90 (W): N 115.373 115.373 118.129 -2.756 RESID 90 (W): HA 5.214 5.214 4.968 0.246 RESID 90 (W): CA 57.922 57.922 56.131 1.791 RESID 90 (W): CB 35.848 35.848 33.146 2.702 RESID 90 (W): H 9.234 9.234 7.875 1.359 RESID 91 (D): N 121.465 121.465 120.516 0.949 RESID 91 (D): HA 5.721 5.721 4.816 0.905 RESID 91 (D): CA 54.299 54.299 52.938 1.361 RESID 91 (D): CB 42.900 42.900 40.785 2.115 RESID 91 (D): H 9.127 9.127 8.419 0.708 RESID 92 (K): N 120.982 120.982 124.240 -3.258 RESID 92 (K): HA 4.849 4.849 4.236 0.613 RESID 92 (K): CA 55.367 55.367 55.901 -0.534 RESID 92 (K): CB 37.035 37.035 31.172 5.863 RESID 92 (K): H 9.374 9.374 8.195 1.179 RESID 93 (Y): N 118.204 118.204 123.636 -5.432 RESID 93 (Y): HA 5.279 5.279 4.529 0.750 RESID 93 (Y): CA 55.940 55.940 59.321 -3.381 RESID 93 (Y): CB 39.898 39.898 39.251 0.647 RESID 93 (Y): H 7.840 7.840 7.678 0.162 RESID 94 (F): N 117.039 117.039 117.107 -0.068 RESID 94 (F): HA 5.810 5.810 5.152 0.658 RESID 94 (F): CA 56.340 56.340 56.897 -0.557 RESID 94 (F): CB 43.479 43.479 44.525 -1.046 RESID 94 (F): H 9.448 9.448 9.059 0.389 RESID 95 (E): N 122.322 122.322 122.714 -0.392 RESID 95 (E): HA 4.855 4.855 5.629 -0.774 RESID 95 (E): CA 54.866 54.866 55.470 -0.604 RESID 95 (E): CB 33.890 33.890 31.515 2.375 RESID 95 (E): H 9.395 9.395 9.691 -0.296 RESID 96 (I): N 124.779 124.779 124.762 0.017 RESID 96 (I): HA 4.629 4.629 4.799 -0.170 RESID 96 (I): CA 58.571 58.571 57.732 0.839 RESID 96 (I): CB 44.206 44.206 39.977 4.229 RESID 96 (I): H 9.298 9.298 9.188 0.110 RESID 97 (P): HA 4.554 4.554 4.702 -0.148 RESID 97 (P): CA 63.286 63.286 62.607 0.679 RESID 97 (P): CB 31.647 31.647 32.501 -0.854 RESID 98 (M): N 124.284 124.284 115.252 9.032 RESID 98 (M): HA 3.785 3.785 4.796 -1.011 RESID 98 (M): CA 60.531 60.531 56.846 3.685 RESID 98 (M): CB 33.260 33.260 33.606 -0.346 RESID 98 (M): H 8.441 8.441 8.288 0.153 RESID 99 (D): N 113.716 113.716 118.544 -4.828 RESID 99 (D): HA 4.476 4.476 4.775 -0.299 RESID 99 (D): CA 55.636 55.636 54.324 1.312 RESID 99 (D): CB 40.444 40.444 41.131 -0.687 RESID 99 (D): H 8.722 8.722 8.439 0.283 RESID 100 (A): N 117.791 117.791 121.427 -3.636 RESID 100 (A): HA 4.403 4.403 4.568 -0.165 RESID 100 (A): CA 52.322 52.322 51.962 0.360 RESID 100 (A): CB 20.921 20.921 19.737 1.184 RESID 100 (A): H 7.428 7.428 8.236 -0.808 RESID 101 (L): N 117.260 117.260 117.739 -0.479 RESID 101 (L): HA 4.441 4.441 4.451 -0.010 RESID 101 (L): CA 54.372 54.372 54.051 0.321 RESID 101 (L): CB 43.464 43.464 42.300 1.164 RESID 101 (L): H 7.063 7.063 7.864 -0.801 RESID 102 (Q): N 118.762 118.762 119.339 -0.577 RESID 102 (Q): HA 3.831 3.831 4.050 -0.219 RESID 102 (Q): CA 58.069 58.069 58.010 0.059 RESID 102 (Q): CB 30.266 30.266 29.242 1.024 RESID 102 (Q): H 9.006 9.006 8.714 0.292 RESID 103 (D): N 115.635 115.635 114.534 1.101 RESID 103 (D): HA 4.389 4.389 4.754 -0.365 RESID 103 (D): CA 52.518 52.518 53.499 -0.981 RESID 103 (D): CB 41.524 41.524 42.807 -1.284 RESID 103 (D): H 7.915 7.915 7.835 0.080 RESID 104 (N): N 116.584 116.584 117.547 -0.963 RESID 104 (N): HA 4.268 4.268 4.330 -0.062 RESID 104 (N): CA 51.699 51.699 54.034 -2.335 RESID 104 (N): CB 35.783 35.783 38.279 -2.496 RESID 104 (N): H 7.930 7.930 8.391 -0.461 RESID 105 (S): N 113.212 113.212 113.303 -0.091 RESID 105 (S): HA 5.201 5.201 5.030 0.171 RESID 105 (S): CA 57.800 57.800 57.256 0.544 RESID 105 (S): CB 66.764 66.764 66.426 0.338 RESID 105 (S): H 7.787 7.787 7.278 0.509 RESID 106 (I): N 116.188 116.188 124.028 -7.840 RESID 106 (I): HA 4.929 4.929 4.520 0.409 RESID 106 (I): CA 57.011 57.011 59.427 -2.416 RESID 106 (I): CB 42.277 42.277 39.435 2.842 RESID 106 (I): H 8.896 8.896 8.498 0.398 RESID 107 (Q): N 122.090 122.090 125.595 -3.505 RESID 107 (Q): HA 4.264 4.264 4.760 -0.496 RESID 107 (Q): CA 55.521 55.521 54.290 1.231 RESID 107 (Q): CB 33.421 33.421 32.283 1.137 RESID 107 (Q): H 7.300 7.300 8.476 -1.176 RESID 108 (I): N 125.164 125.164 121.254 3.910 RESID 108 (I): HA 4.322 4.322 4.938 -0.616 RESID 108 (I): CA 60.122 60.122 59.913 0.209 RESID 108 (I): CB 41.073 41.073 41.019 0.054 RESID 108 (I): H 8.609 8.609 8.165 0.444 RESID 109 (K): N 122.025 122.025 120.770 1.255 RESID 109 (K): HA 5.194 5.194 5.423 -0.229 RESID 109 (K): CA 54.037 54.037 54.261 -0.224 RESID 109 (K): CB 36.354 36.354 36.827 -0.473 RESID 109 (K): H 8.217 8.217 8.598 -0.381 RESID 110 (A): N 120.594 120.594 122.113 -1.519 RESID 110 (A): HA 5.240 5.240 4.838 0.402 RESID 110 (A): CA 51.612 51.612 49.995 1.617 RESID 110 (A): CB 23.576 23.576 22.957 0.619 RESID 110 (A): H 8.799 8.799 8.424 0.375 RESID 111 (L): N 121.646 121.646 119.222 2.424 RESID 111 (L): HA 3.512 3.512 4.330 -0.818 RESID 111 (L): CA 55.346 55.346 54.374 0.972 RESID 111 (L): CB 45.286 45.286 42.322 2.964 RESID 111 (L): H 8.338 8.338 7.425 0.913 RESID 112 (S): N 120.259 120.259 120.918 -0.659 RESID 112 (S): HA 4.696 4.696 4.506 0.190 RESID 112 (S): CA 57.812 57.812 59.016 -1.204 RESID 112 (S): CB 63.515 63.515 64.800 -1.285 RESID 112 (S): H 8.781 8.781 7.805 0.976 RESID 113 (S): N 111.196 111.196 112.970 -1.774 RESID 113 (S): HA 4.376 4.376 4.555 -0.179 RESID 113 (S): CA 57.787 57.787 57.760 0.027 RESID 113 (S): CB 64.507 64.507 65.330 -0.823 RESID 113 (S): H 7.714 7.714 7.900 -0.186 RESID 114 (G): N 109.379 109.379 111.082 -1.703 RESID 114 (G): CA 47.633 47.633 45.787 1.846 RESID 114 (G): H 8.604 8.604 8.794 -0.190 RESID 115 (T): N 114.961 114.961 107.057 7.904 RESID 115 (T): HA 4.197 4.197 4.088 0.109 RESID 115 (T): CA 60.982 60.982 63.162 -2.180 RESID 115 (T): CB 69.092 69.092 67.665 1.427 RESID 115 (T): H 8.563 8.563 8.100 0.463 RESID 116 (T): N 118.347 118.347 116.623 1.724 RESID 116 (T): HA 4.291 4.291 4.291 -0.000 RESID 116 (T): CA 63.325 63.325 63.711 -0.386 RESID 116 (T): CB 70.133 70.133 69.894 0.239 RESID 116 (T): H 8.165 8.165 7.633 0.532 RESID 117 (F): N 124.654 124.654 122.488 2.166 RESID 117 (F): HA 4.750 4.750 4.955 -0.205 RESID 117 (F): CA 57.862 57.862 57.078 0.784 RESID 117 (F): CB 41.858 41.858 42.347 -0.489 RESID 117 (F): H 8.743 8.743 8.454 0.289 RESID 118 (V): N 120.346 120.346 126.643 -6.297 RESID 118 (V): HA 4.172 4.172 4.087 0.085 RESID 118 (V): CA 61.661 61.661 61.720 -0.059 RESID 118 (V): CB 33.699 33.699 32.920 0.779 RESID 118 (V): H 8.982 8.982 8.775 0.207 RESID 119 (Y): N 122.700 122.700 128.817 -6.117 RESID 119 (Y): HA 4.816 4.816 4.673 0.143 RESID 119 (Y): CA 57.229 57.229 56.713 0.516 RESID 119 (Y): CB 41.474 41.474 38.529 2.945 RESID 119 (Y): H 8.596 8.596 8.445 0.151 RESID 120 (S): N 115.100 115.100 119.827 -4.727 RESID 120 (S): HA 4.787 4.787 4.195 0.592 RESID 120 (S): CA 58.372 58.372 57.941 0.431 RESID 120 (S): CB 65.952 65.952 64.651 1.301 RESID 120 (S): H 8.896 8.896 8.303 0.593 RESID 121 (Q): N 120.667 120.667 120.004 0.663 RESID 121 (Q): HA 4.477 4.477 4.322 0.155 RESID 121 (Q): CA 55.807 55.807 55.917 -0.110 RESID 121 (Q): CB 29.004 29.004 28.963 0.041 RESID 121 (Q): H 9.890 9.890 8.290 1.600 RESID 122 (K): N 124.483 124.483 125.485 -1.002 RESID 122 (K): HA 4.689 4.689 4.194 0.495 RESID 122 (K): CA 55.656 55.656 56.846 -1.190 RESID 122 (K): CB 33.583 33.583 32.772 0.811 RESID 122 (K): H 8.490 8.490 8.388 0.102 RESID 123 (I): N 125.688 125.688 128.239 -2.551 RESID 123 (I): HA 4.537 4.537 4.608 -0.071 RESID 123 (I): CA 57.407 57.407 58.284 -0.877 RESID 123 (I): CB 38.308 38.308 37.756 0.552 RESID 123 (I): H 8.619 8.619 8.188 0.431 RESID 124 (D): N 126.406 126.406 129.200 -2.794 RESID 124 (D): HA 4.981 4.981 4.892 0.089 RESID 124 (D): CA 54.125 54.125 55.531 -1.406 RESID 124 (D): CB 43.230 43.230 42.243 0.987 RESID 124 (D): H 8.478 8.478 8.482 -0.004 RESID 125 (F): N 114.803 114.803 120.455 -5.652 RESID 125 (F): HA 5.054 5.054 5.134 -0.080 RESID 125 (F): CA 55.698 55.698 55.514 0.184 RESID 125 (F): CB 42.598 42.598 42.015 0.583 RESID 125 (F): H 7.887 7.887 8.402 -0.515 RESID 126 (E): N 118.039 118.039 119.887 -1.848 RESID 126 (E): HA 4.607 4.607 4.352 0.255 RESID 126 (E): CA 54.591 54.591 54.984 -0.393 RESID 126 (E): CB 33.121 33.121 32.399 0.722 RESID 126 (E): H 9.213 9.213 8.791 0.422 RESID 127 (R): N 119.397 119.397 124.330 -4.933 RESID 127 (R): HA 4.955 4.955 4.561 0.394 RESID 127 (R): CA 55.330 55.330 54.961 0.369 RESID 127 (R): CB 34.180 34.180 29.399 4.780 RESID 127 (R): H 8.413 8.413 8.520 -0.107 N HA C CA CB H RESID 3 (E): -0.776 -0.376 ----- 1.671 -0.274 0.812 RESID 4 (A): 0.169 -0.067 ----- -0.784 1.715 -0.641 RESID 5 (L): 1.371 0.291 ----- -0.570 0.816 -0.200 RESID 6 (P): ----- -0.404 ----- 0.842 0.408 ----- RESID 7 (L): -3.140 -0.004 ----- 0.558 2.124 -0.250 RESID 8 (Y): -4.408 -0.022 ----- 0.879 -0.419 -0.551 RESID 9 (Y): 2.548 -0.257 ----- 1.002 0.181 -0.529 RESID 10 (L): 0.391 0.251 ----- 0.571 1.165 -0.141 RESID 11 (Q): -1.286 0.072 ----- -0.889 1.189 0.428 RESID 12 (I): 4.138 0.449 ----- 0.319 1.507 0.689 RESID 13 (T): 9.317 0.797 ----- -2.916 1.647 0.966 RESID 14 (G): 2.146 ----- ----- 2.372 ----- -0.097 RESID 15 (I): -0.805 0.122 ----- 0.698 1.967 0.469 RESID 16 (T): -0.810 -0.461 ----- 0.840 -2.392 -0.469 RESID 17 (S): -3.015 0.862 ----- 0.760 0.653 0.620 RESID 18 (D): -2.588 -0.791 ----- -1.480 -1.502 1.292 RESID 19 (G): 3.099 ----- ----- 1.476 ----- -0.012 RESID 20 (N): 1.575 -0.230 ----- 0.091 -3.853 -0.683 RESID 21 (D): -0.984 -0.321 ----- 0.063 0.343 -0.219 RESID 22 (F): -7.650 -0.495 ----- 0.858 0.334 -0.750 RESID 23 (A): -3.440 0.239 ----- -0.109 0.211 -0.956 RESID 24 (W): 6.136 -0.637 ----- 1.485 -0.214 0.855 RESID 25 (D): 4.939 0.904 ----- -1.039 2.375 0.664 RESID 26 (N): 3.444 0.600 ----- -0.470 1.305 0.363 RESID 27 (L): -4.805 0.622 ----- -1.588 3.185 -0.469 RESID 28 (T): -3.803 0.285 ----- -1.143 1.484 0.312 RESID 29 (S): -3.284 -0.079 ----- 0.038 0.364 -0.040 RESID 30 (S): -3.504 -0.560 ----- 1.387 0.276 -0.011 RESID 31 (Q): -0.226 0.192 ----- -0.177 1.040 -0.170 RESID 32 (T): -1.606 -0.073 ----- 0.249 -0.833 -0.190 RESID 33 (K): -1.158 -0.060 ----- -0.875 -1.380 -0.027 RESID 34 (A): 3.875 -0.197 ----- -0.231 -0.459 0.031 RESID 35 (P): ----- -0.096 ----- 1.034 0.373 ----- RESID 36 (N): 0.266 0.245 ----- -0.134 0.977 0.726 RESID 37 (V): 1.790 -0.275 ----- 0.570 0.956 -0.143 RESID 38 (L): -3.192 0.088 ----- -0.835 0.713 0.465 RESID 39 (K): -1.428 -0.065 ----- 0.645 -0.890 -0.160 RESID 40 (G): -0.078 ----- ----- -0.608 ----- 0.228 RESID 41 (N): 1.787 0.845 ----- -0.881 4.238 1.095 RESID 42 (K): 2.194 0.198 ----- 1.717 4.848 1.604 RESID 43 (L): -2.569 0.263 ----- -0.653 1.971 -0.126 RESID 44 (Y): -3.661 0.243 ----- 0.476 2.594 -0.444 RESID 45 (V): -7.492 0.646 ----- -1.962 2.803 -0.225 RESID 46 (K): 1.603 0.551 ----- 0.005 2.989 -0.017 RESID 47 (A): 1.863 0.863 ----- -1.552 4.207 1.384 RESID 48 (R): -1.879 0.963 ----- 0.249 1.909 0.843 RESID 49 (F): -2.084 0.057 ----- -0.899 1.770 1.365 RESID 50 (M): -6.354 0.458 ----- 0.553 2.342 0.172 RESID 51 (G): -1.462 ----- ----- 0.365 ----- -0.429 RESID 52 (Y): -4.484 0.066 ----- -1.745 1.425 -0.086 RESID 53 (T): 0.085 0.184 ----- -0.801 0.103 -0.747 RESID 54 (K): -1.322 -0.128 ----- -0.414 1.143 0.003 RESID 55 (L): -1.253 -0.081 ----- 1.911 2.916 0.356 RESID 56 (T): 5.263 0.150 ----- 0.430 -0.464 -0.051 RESID 57 (V): -2.496 -0.459 ----- -0.093 0.933 0.062 RESID 58 (I): -5.503 -0.542 ----- 1.580 4.127 -2.087 RESID 59 (T): 4.780 0.290 ----- -0.981 0.089 0.295 RESID 60 (G): 4.990 ----- ----- -0.836 ----- 1.307 RESID 61 (K): -0.533 -0.221 ----- 0.056 0.628 -0.278 RESID 62 (D): -2.084 -0.291 ----- 0.570 -0.333 0.366 RESID 63 (G): -3.646 ----- ----- -0.016 ----- 0.329 RESID 64 (K): 0.887 -0.234 ----- 1.179 0.603 -0.469 RESID 65 (N): -1.260 0.286 ----- -1.354 -0.028 0.722 RESID 66 (L): 1.373 0.204 ----- -1.375 2.560 0.517 RESID 67 (L): -6.290 -0.065 ----- -1.379 0.023 -0.505 RESID 68 (Y): 0.336 0.095 ----- -0.501 0.511 -0.778 RESID 69 (N): -4.578 0.157 ----- -2.837 -1.146 -0.652 RESID 70 (G): -1.163 ----- ----- 1.016 ----- -1.069 RESID 71 (T): -0.387 -0.260 ----- 1.743 -0.511 -0.198 RESID 72 (A): -3.339 -0.204 ----- -0.690 1.099 0.190 RESID 73 (K): -4.022 -0.147 ----- -1.109 0.034 -0.820 RESID 74 (M): 5.598 0.054 ----- -1.030 -1.977 0.472 RESID 75 (F): 2.434 -0.057 ----- -0.431 1.615 -0.114 RESID 76 (K): -0.179 -0.216 ----- 0.872 1.198 -0.452 RESID 77 (S): -3.373 0.286 ----- -0.741 0.393 -0.339 RESID 78 (D): -0.751 0.235 ----- 0.415 0.416 0.847 RESID 79 (A): 4.429 -0.877 ----- 2.183 -2.181 0.275 RESID 80 (I): 2.185 -0.422 ----- -0.076 -2.601 -0.156 RESID 81 (L): 1.306 -0.416 ----- 1.539 -0.223 -0.191 RESID 82 (G): 0.750 ----- ----- -1.060 ----- 0.409 RESID 83 (Q): -0.605 0.377 ----- -0.999 1.718 0.339 RESID 84 (N): -4.109 -0.263 ----- 1.014 0.297 0.519 RESID 85 (K): -5.608 -0.324 ----- 1.013 -1.103 -0.277 RESID 86 (V): -2.603 -0.136 ----- 1.396 0.640 -0.585 RESID 87 (V): -3.858 0.055 ----- 0.351 -0.105 -0.325 RESID 88 (I): -3.097 -0.042 ----- 0.499 0.105 -0.091 RESID 89 (G): 1.127 ----- ----- 0.878 ----- -0.090 RESID 90 (W): -2.756 0.246 ----- 1.791 2.702 1.359 RESID 91 (D): 0.949 0.905 ----- 1.361 2.115 0.708 RESID 92 (K): -3.258 0.613 ----- -0.534 5.863 1.179 RESID 93 (Y): -5.432 0.750 ----- -3.381 0.647 0.162 RESID 94 (F): -0.068 0.658 ----- -0.557 -1.046 0.389 RESID 95 (E): -0.392 -0.774 ----- -0.604 2.375 -0.296 RESID 96 (I): 0.017 -0.170 ----- 0.839 4.229 0.110 RESID 97 (P): ----- -0.148 ----- 0.679 -0.854 ----- RESID 98 (M): 9.032 -1.011 ----- 3.685 -0.346 0.153 RESID 99 (D): -4.828 -0.299 ----- 1.312 -0.687 0.283 RESID 100 (A): -3.636 -0.165 ----- 0.360 1.184 -0.808 RESID 101 (L): -0.479 -0.010 ----- 0.321 1.164 -0.801 RESID 102 (Q): -0.577 -0.219 ----- 0.059 1.024 0.292 RESID 103 (D): 1.101 -0.365 ----- -0.981 -1.284 0.080 RESID 104 (N): -0.963 -0.062 ----- -2.335 -2.496 -0.461 RESID 105 (S): -0.091 0.171 ----- 0.544 0.338 0.509 RESID 106 (I): -7.840 0.409 ----- -2.416 2.842 0.398 RESID 107 (Q): -3.505 -0.496 ----- 1.231 1.137 -1.176 RESID 108 (I): 3.910 -0.616 ----- 0.209 0.054 0.444 RESID 109 (K): 1.255 -0.229 ----- -0.224 -0.473 -0.381 RESID 110 (A): -1.519 0.402 ----- 1.617 0.619 0.375 RESID 111 (L): 2.424 -0.818 ----- 0.972 2.964 0.913 RESID 112 (S): -0.659 0.190 ----- -1.204 -1.285 0.976 RESID 113 (S): -1.774 -0.179 ----- 0.027 -0.823 -0.186 RESID 114 (G): -1.703 ----- ----- 1.846 ----- -0.190 RESID 115 (T): 7.904 0.109 ----- -2.180 1.427 0.463 RESID 116 (T): 1.724 -0.000 ----- -0.386 0.239 0.532 RESID 117 (F): 2.166 -0.205 ----- 0.784 -0.489 0.289 RESID 118 (V): -6.297 0.085 ----- -0.059 0.779 0.207 RESID 119 (Y): -6.117 0.143 ----- 0.516 2.945 0.151 RESID 120 (S): -4.727 0.592 ----- 0.431 1.301 0.593 RESID 121 (Q): 0.663 0.155 ----- -0.110 0.041 1.600 RESID 122 (K): -1.002 0.495 ----- -1.190 0.811 0.102 RESID 123 (I): -2.551 -0.071 ----- -0.877 0.552 0.431 RESID 124 (D): -2.794 0.089 ----- -1.406 0.987 -0.004 RESID 125 (F): -5.652 -0.080 ----- 0.184 0.583 -0.515 RESID 126 (E): -1.848 0.255 ----- -0.393 0.722 0.422 RESID 127 (R): -4.933 0.394 ----- 0.369 4.780 -0.107 DATA CS_STAT_INFO N RMS: 3.486 ppm Count: 122 Average Difference: 0.820 +/- 3.402 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 116 Average Difference: -0.027 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 126 Average Difference: -0.025 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.808 ppm Count: 116 Average Difference: -0.785 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 122 Average Difference: -0.101 +/- 0.615 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.797 -0.572 RESID 2 (A): CA 53.090 53.090 52.564 0.526 RESID 2 (A): CB 19.515 19.515 20.415 -0.900 RESID 3 (E): N 118.137 118.137 118.829 -0.692 RESID 3 (E): HA 4.145 4.145 4.273 -0.128 RESID 3 (E): CA 56.998 56.998 57.238 -0.240 RESID 3 (E): CB 30.255 30.255 30.100 0.155 RESID 3 (E): H 8.544 8.544 8.566 -0.022 RESID 4 (A): N 122.826 122.826 122.136 0.690 RESID 4 (A): HA 4.322 4.322 4.269 0.053 RESID 4 (A): CA 52.088 52.088 52.846 -0.758 RESID 4 (A): CB 19.640 19.640 17.628 2.012 RESID 4 (A): H 7.966 7.966 8.398 -0.432 RESID 5 (L): N 121.880 121.880 121.525 0.355 RESID 5 (L): HA 4.640 4.640 4.406 0.234 RESID 5 (L): CA 53.103 53.103 53.459 -0.356 RESID 5 (L): CB 42.954 42.954 42.395 0.559 RESID 5 (L): H 7.974 7.974 8.205 -0.231 RESID 6 (P): HA 4.260 4.260 4.861 -0.601 RESID 6 (P): CA 63.103 63.103 61.791 1.312 RESID 6 (P): CB 32.731 32.731 32.489 0.242 RESID 7 (L): N 119.980 119.980 121.617 -1.637 RESID 7 (L): HA 4.277 4.277 3.951 0.326 RESID 7 (L): CA 56.196 56.196 55.872 0.324 RESID 7 (L): CB 44.044 44.044 42.252 1.792 RESID 7 (L): H 7.929 7.929 8.033 -0.104 RESID 8 (Y): N 119.529 119.529 119.876 -0.347 RESID 8 (Y): HA 4.970 4.970 4.835 0.135 RESID 8 (Y): CA 55.908 55.908 56.035 -0.127 RESID 8 (Y): CB 39.005 39.005 39.341 -0.336 RESID 8 (Y): H 8.357 8.357 8.469 -0.112 RESID 9 (Y): N 122.356 122.356 119.700 2.656 RESID 9 (Y): HA 4.432 4.432 4.847 -0.415 RESID 9 (Y): CA 58.389 58.389 57.542 0.847 RESID 9 (Y): CB 42.339 42.339 41.665 0.674 RESID 9 (Y): H 7.075 7.075 7.641 -0.566 RESID 10 (L): N 128.807 128.807 129.581 -0.774 RESID 10 (L): HA 4.961 4.961 4.616 0.345 RESID 10 (L): CA 54.047 54.047 53.360 0.687 RESID 10 (L): CB 45.521 45.521 43.818 1.703 RESID 10 (L): H 7.798 7.798 8.379 -0.581 RESID 11 (Q): N 121.025 121.025 123.640 -2.615 RESID 11 (Q): HA 4.416 4.416 4.318 0.098 RESID 11 (Q): CA 54.289 54.289 54.819 -0.530 RESID 11 (Q): CB 34.098 34.098 32.369 1.729 RESID 11 (Q): H 8.008 8.008 7.597 0.411 RESID 12 (I): N 125.160 125.160 122.884 2.276 RESID 12 (I): HA 4.249 4.249 3.737 0.512 RESID 12 (I): CA 63.553 63.553 62.412 1.141 RESID 12 (I): CB 38.447 38.447 37.196 1.251 RESID 12 (I): H 9.732 9.732 8.815 0.917 RESID 13 (T): N 117.703 117.703 111.189 6.514 RESID 13 (T): HA 4.701 4.701 3.864 0.837 RESID 13 (T): CA 61.698 61.698 65.457 -3.759 RESID 13 (T): CB 69.497 69.497 68.303 1.194 RESID 13 (T): H 9.296 9.296 8.215 1.081 RESID 14 (G): N 110.292 110.292 106.308 3.984 RESID 14 (G): CA 46.544 46.544 44.095 2.449 RESID 14 (G): H 7.996 7.996 8.155 -0.159 RESID 15 (I): N 120.779 120.779 122.003 -1.224 RESID 15 (I): HA 5.676 5.676 5.531 0.145 RESID 15 (I): CA 60.444 60.444 60.147 0.297 RESID 15 (I): CB 44.301 44.301 42.185 2.116 RESID 15 (I): H 9.027 9.027 8.625 0.402 RESID 16 (T): N 117.111 117.111 119.195 -2.084 RESID 16 (T): HA 4.127 4.127 4.574 -0.447 RESID 16 (T): CA 60.966 60.966 60.392 0.574 RESID 16 (T): CB 67.596 67.596 70.092 -2.496 RESID 16 (T): H 8.638 8.638 8.974 -0.336 RESID 17 (S): N 111.373 111.373 113.827 -2.454 RESID 17 (S): HA 5.502 5.502 4.983 0.519 RESID 17 (S): CA 57.321 57.321 55.929 1.392 RESID 17 (S): CB 66.997 66.997 66.703 0.294 RESID 17 (S): H 8.606 8.606 7.924 0.682 RESID 18 (D): N 119.183 119.183 120.069 -0.886 RESID 18 (D): HA 3.403 3.403 4.208 -0.805 RESID 18 (D): CA 56.382 56.382 56.027 0.355 RESID 18 (D): CB 39.421 39.421 40.498 -1.077 RESID 18 (D): H 9.272 9.272 7.963 1.309 RESID 19 (G): N 108.000 108.000 106.364 1.636 RESID 19 (G): CA 46.455 46.455 44.669 1.786 RESID 19 (G): H 7.880 7.880 7.677 0.203 RESID 20 (N): N 120.069 120.069 119.158 0.911 RESID 20 (N): HA 4.619 4.619 4.916 -0.297 RESID 20 (N): CA 52.236 52.236 52.491 -0.255 RESID 20 (N): CB 36.085 36.085 40.468 -4.383 RESID 20 (N): H 6.957 6.957 7.744 -0.787 RESID 21 (D): N 117.270 117.270 118.979 -1.709 RESID 21 (D): HA 4.108 4.108 4.392 -0.284 RESID 21 (D): CA 55.822 55.822 56.054 -0.232 RESID 21 (D): CB 39.251 39.251 39.717 -0.466 RESID 21 (D): H 7.859 7.859 8.672 -0.813 RESID 22 (F): N 105.457 105.457 112.169 -6.712 RESID 22 (F): HA 3.230 3.230 3.933 -0.703 RESID 22 (F): CA 59.664 59.664 58.459 1.204 RESID 22 (F): CB 36.228 36.228 35.855 0.373 RESID 22 (F): H 6.915 6.915 7.784 -0.869 RESID 23 (A): N 118.515 118.515 121.843 -3.328 RESID 23 (A): HA 4.434 4.434 4.279 0.155 RESID 23 (A): CA 51.650 51.650 51.785 -0.135 RESID 23 (A): CB 17.963 17.963 18.006 -0.043 RESID 23 (A): H 6.692 6.692 7.666 -0.974 RESID 24 (W): N 129.573 129.573 124.276 5.297 RESID 24 (W): HA 3.946 3.946 4.605 -0.659 RESID 24 (W): CA 59.969 59.969 58.029 1.940 RESID 24 (W): CB 29.788 29.788 29.904 -0.115 RESID 24 (W): H 8.660 8.660 8.279 0.381 RESID 25 (D): N 122.318 122.318 117.986 4.332 RESID 25 (D): HA 5.139 5.139 4.211 0.928 RESID 25 (D): CA 54.279 54.279 55.414 -1.135 RESID 25 (D): CB 42.699 42.699 40.735 1.964 RESID 25 (D): H 9.024 9.024 8.382 0.642 RESID 26 (N): N 121.192 121.192 119.525 1.667 RESID 26 (N): HA 5.113 5.113 4.811 0.302 RESID 26 (N): CA 53.635 53.635 54.042 -0.407 RESID 26 (N): CB 39.832 39.832 38.709 1.123 RESID 26 (N): H 8.724 8.724 8.512 0.212 RESID 27 (L): N 120.887 120.887 126.201 -5.314 RESID 27 (L): HA 4.965 4.965 4.441 0.524 RESID 27 (L): CA 53.516 53.516 54.810 -1.294 RESID 27 (L): CB 45.143 45.143 42.078 3.065 RESID 27 (L): H 7.717 7.717 8.212 -0.495 RESID 28 (T): N 111.864 111.864 115.766 -3.902 RESID 28 (T): HA 4.645 4.645 4.313 0.332 RESID 28 (T): CA 60.667 60.667 62.281 -1.614 RESID 28 (T): CB 71.081 71.081 69.531 1.550 RESID 28 (T): H 8.503 8.503 8.258 0.245 RESID 29 (S): N 114.057 114.057 119.658 -5.601 RESID 29 (S): HA 4.145 4.145 4.256 -0.111 RESID 29 (S): CA 61.268 61.268 61.331 -0.062 RESID 29 (S): CB 63.402 63.402 62.972 0.430 RESID 29 (S): H 8.632 8.632 8.730 -0.098 RESID 30 (S): N 111.758 111.758 113.105 -1.347 RESID 30 (S): HA 4.438 4.438 4.431 0.007 RESID 30 (S): CA 58.571 58.571 58.697 -0.126 RESID 30 (S): CB 63.762 63.762 62.837 0.926 RESID 30 (S): H 7.840 7.840 8.033 -0.193 RESID 31 (Q): N 121.686 121.686 121.804 -0.118 RESID 31 (Q): HA 4.330 4.330 4.134 0.196 RESID 31 (Q): CA 57.007 57.007 57.620 -0.613 RESID 31 (Q): CB 30.579 30.579 29.465 1.114 RESID 31 (Q): H 7.385 7.385 7.409 -0.024 RESID 32 (T): N 110.118 110.118 111.729 -1.611 RESID 32 (T): HA 4.594 4.594 4.502 0.092 RESID 32 (T): CA 61.696 61.696 61.262 0.434 RESID 32 (T): CB 69.776 69.776 70.739 -0.963 RESID 32 (T): H 8.275 8.275 8.433 -0.158 RESID 33 (K): N 120.068 120.068 120.023 0.045 RESID 33 (K): HA 5.196 5.196 4.516 0.680 RESID 33 (K): CA 54.138 54.138 55.551 -1.413 RESID 33 (K): CB 35.450 35.450 35.612 -0.162 RESID 33 (K): H 7.418 7.418 7.463 -0.045 RESID 34 (A): N 128.412 128.412 125.842 2.570 RESID 34 (A): HA 4.242 4.242 4.652 -0.410 RESID 34 (A): CA 50.728 50.728 50.664 0.064 RESID 34 (A): CB 17.487 17.487 18.436 -0.949 RESID 34 (A): H 8.652 8.652 8.467 0.185 RESID 35 (P): HA 4.249 4.249 4.355 -0.106 RESID 35 (P): CA 64.902 64.902 63.945 0.957 RESID 35 (P): CB 32.737 32.737 32.185 0.552 RESID 36 (N): N 114.604 114.604 114.073 0.531 RESID 36 (N): HA 5.118 5.118 4.836 0.282 RESID 36 (N): CA 51.766 51.766 52.260 -0.494 RESID 36 (N): CB 42.006 42.006 41.791 0.215 RESID 36 (N): H 8.461 8.461 7.783 0.678 RESID 37 (V): N 122.749 122.749 121.862 0.887 RESID 37 (V): HA 3.640 3.640 4.088 -0.448 RESID 37 (V): CA 63.885 63.885 63.228 0.657 RESID 37 (V): CB 32.377 32.377 32.253 0.124 RESID 37 (V): H 8.401 8.401 8.511 -0.110 RESID 38 (L): N 127.355 127.355 130.839 -3.484 RESID 38 (L): HA 4.332 4.332 4.257 0.075 RESID 38 (L): CA 54.051 54.051 54.467 -0.416 RESID 38 (L): CB 41.542 41.542 40.581 0.961 RESID 38 (L): H 8.614 8.614 8.282 0.332 RESID 39 (K): N 121.057 121.057 123.255 -2.198 RESID 39 (K): HA 4.398 4.398 4.354 0.044 RESID 39 (K): CA 56.150 56.150 56.825 -0.675 RESID 39 (K): CB 33.264 33.264 33.053 0.211 RESID 39 (K): H 7.744 7.744 8.097 -0.353 RESID 40 (G): N 108.549 108.549 108.454 0.095 RESID 40 (G): CA 44.866 44.866 45.316 -0.449 RESID 40 (G): H 9.081 9.081 8.273 0.808 RESID 41 (N): N 116.858 116.858 119.375 -2.517 RESID 41 (N): HA 5.045 5.045 4.751 0.294 RESID 41 (N): CA 54.501 54.501 53.406 1.095 RESID 41 (N): CB 42.406 42.406 41.051 1.355 RESID 41 (N): H 9.194 9.194 8.398 0.796 RESID 42 (K): N 122.525 122.525 122.687 -0.162 RESID 42 (K): HA 4.536 4.536 4.217 0.319 RESID 42 (K): CA 56.312 56.312 54.841 1.471 RESID 42 (K): CB 36.099 36.099 30.654 5.445 RESID 42 (K): H 9.008 9.008 7.922 1.086 RESID 43 (L): N 123.591 123.591 127.038 -3.447 RESID 43 (L): HA 4.286 4.286 4.064 0.222 RESID 43 (L): CA 53.263 53.263 53.517 -0.254 RESID 43 (L): CB 45.258 45.258 42.009 3.249 RESID 43 (L): H 8.646 8.646 8.580 0.066 RESID 44 (Y): N 122.012 122.012 124.728 -2.716 RESID 44 (Y): HA 5.817 5.817 5.014 0.803 RESID 44 (Y): CA 56.192 56.192 56.815 -0.623 RESID 44 (Y): CB 41.330 41.330 37.527 3.803 RESID 44 (Y): H 8.332 8.332 8.215 0.117 RESID 45 (V): N 115.435 115.435 123.865 -8.430 RESID 45 (V): HA 5.229 5.229 4.768 0.461 RESID 45 (V): CA 59.920 59.920 61.604 -1.684 RESID 45 (V): CB 37.170 37.170 34.056 3.114 RESID 45 (V): H 8.929 8.929 8.704 0.225 RESID 46 (K): N 125.844 125.844 125.682 0.162 RESID 46 (K): HA 4.860 4.860 4.317 0.543 RESID 46 (K): CA 54.298 54.298 54.333 -0.035 RESID 46 (K): CB 35.443 35.443 32.636 2.807 RESID 46 (K): H 8.572 8.572 8.983 -0.411 RESID 47 (A): N 126.925 126.925 126.441 0.484 RESID 47 (A): HA 5.251 5.251 4.412 0.839 RESID 47 (A): CA 50.712 50.712 51.494 -0.782 RESID 47 (A): CB 23.887 23.887 19.829 4.058 RESID 47 (A): H 9.421 9.421 8.417 1.004 RESID 48 (R): N 122.897 122.897 124.189 -1.292 RESID 48 (R): HA 5.347 5.347 4.561 0.786 RESID 48 (R): CA 55.495 55.495 55.612 -0.117 RESID 48 (R): CB 32.687 32.687 31.829 0.858 RESID 48 (R): H 8.971 8.971 8.065 0.906 RESID 49 (F): N 125.947 125.947 125.761 0.186 RESID 49 (F): HA 5.036 5.036 5.232 -0.196 RESID 49 (F): CA 55.820 55.820 56.298 -0.478 RESID 49 (F): CB 41.379 41.379 40.924 0.455 RESID 49 (F): H 9.532 9.532 8.451 1.081 RESID 50 (M): N 117.441 117.441 123.922 -6.481 RESID 50 (M): HA 5.043 5.043 4.849 0.194 RESID 50 (M): CA 54.494 54.494 54.043 0.451 RESID 50 (M): CB 33.356 33.356 31.924 1.432 RESID 50 (M): H 8.463 8.463 8.444 0.019 RESID 51 (G): N 110.428 110.428 111.014 -0.586 RESID 51 (G): CA 44.748 44.748 44.144 0.604 RESID 51 (G): H 7.771 7.771 7.839 -0.068 RESID 52 (Y): N 115.879 115.879 122.131 -6.252 RESID 52 (Y): HA 4.635 4.635 4.726 -0.091 RESID 52 (Y): CA 58.678 58.678 59.478 -0.800 RESID 52 (Y): CB 41.034 41.034 39.567 1.467 RESID 52 (Y): H 8.714 8.714 8.844 -0.130 RESID 53 (T): N 117.451 117.451 119.070 -1.619 RESID 53 (T): HA 4.701 4.701 4.590 0.111 RESID 53 (T): CA 59.819 59.819 60.546 -0.727 RESID 53 (T): CB 70.062 70.062 70.029 0.033 RESID 53 (T): H 7.561 7.561 8.372 -0.811 RESID 54 (K): N 124.003 124.003 124.366 -0.363 RESID 54 (K): HA 4.343 4.343 4.449 -0.106 RESID 54 (K): CA 55.678 55.678 56.048 -0.370 RESID 54 (K): CB 34.155 34.155 32.586 1.569 RESID 54 (K): H 8.531 8.531 8.678 -0.147 RESID 55 (L): N 121.974 121.974 122.687 -0.713 RESID 55 (L): HA 4.519 4.519 4.659 -0.140 RESID 55 (L): CA 56.703 56.703 54.765 1.938 RESID 55 (L): CB 45.182 45.182 43.269 1.913 RESID 55 (L): H 8.099 8.099 7.569 0.530 RESID 56 (T): N 122.441 122.441 118.246 4.195 RESID 56 (T): HA 4.658 4.658 4.604 0.054 RESID 56 (T): CA 62.633 62.633 63.240 -0.607 RESID 56 (T): CB 69.256 69.256 69.769 -0.513 RESID 56 (T): H 7.980 7.980 8.006 -0.026 RESID 57 (V): N 125.097 125.097 125.247 -0.150 RESID 57 (V): HA 4.137 4.137 4.505 -0.368 RESID 57 (V): CA 61.399 61.399 61.450 -0.051 RESID 57 (V): CB 35.290 35.290 36.228 -0.938 RESID 57 (V): H 9.314 9.314 9.024 0.290 RESID 58 (I): N 123.690 123.690 122.585 1.105 RESID 58 (I): HA 4.146 4.146 4.583 -0.437 RESID 58 (I): CA 61.340 61.340 60.209 1.131 RESID 58 (I): CB 41.556 41.556 40.400 1.156 RESID 58 (I): H 7.076 7.076 8.441 -1.365 RESID 59 (T): N 124.920 124.920 121.687 3.233 RESID 59 (T): HA 4.302 4.302 4.094 0.208 RESID 59 (T): CA 64.250 64.250 65.230 -0.980 RESID 59 (T): CB 69.107 69.107 68.780 0.327 RESID 59 (T): H 8.981 8.981 8.664 0.317 RESID 60 (G): N 113.283 113.283 106.951 6.332 RESID 60 (G): CA 44.153 44.153 44.958 -0.805 RESID 60 (G): H 8.952 8.952 7.718 1.234 RESID 61 (K): N 119.343 119.343 121.262 -1.919 RESID 61 (K): HA 3.902 3.902 3.977 -0.075 RESID 61 (K): CA 58.796 58.796 59.172 -0.376 RESID 61 (K): CB 33.104 33.104 32.499 0.605 RESID 61 (K): H 8.221 8.221 8.448 -0.227 RESID 62 (D): N 116.584 116.584 117.906 -1.322 RESID 62 (D): HA 4.346 4.346 4.418 -0.072 RESID 62 (D): CA 55.107 55.107 55.340 -0.233 RESID 62 (D): CB 40.311 40.311 40.669 -0.358 RESID 62 (D): H 8.664 8.664 8.115 0.549 RESID 63 (G): N 104.314 104.314 108.940 -4.626 RESID 63 (G): CA 46.108 46.108 45.352 0.756 RESID 63 (G): H 8.081 8.081 7.926 0.155 RESID 64 (K): N 118.980 118.980 118.578 0.402 RESID 64 (K): HA 4.132 4.132 4.303 -0.171 RESID 64 (K): CA 56.052 56.052 55.325 0.727 RESID 64 (K): CB 33.457 33.457 34.169 -0.712 RESID 64 (K): H 7.218 7.218 8.395 -1.177 RESID 65 (N): N 116.561 116.561 118.530 -1.969 RESID 65 (N): HA 4.775 4.775 4.513 0.262 RESID 65 (N): CA 51.997 51.997 53.372 -1.375 RESID 65 (N): CB 37.931 37.931 37.785 0.146 RESID 65 (N): H 8.599 8.599 7.996 0.603 RESID 66 (L): N 125.667 125.667 123.421 2.246 RESID 66 (L): HA 4.282 4.282 3.957 0.325 RESID 66 (L): CA 56.524 56.524 58.791 -2.267 RESID 66 (L): CB 44.040 44.040 41.840 2.200 RESID 66 (L): H 9.476 9.476 8.917 0.559 RESID 67 (L): N 113.902 113.902 116.922 -3.020 RESID 67 (L): HA 4.409 4.409 4.454 -0.045 RESID 67 (L): CA 56.196 56.196 57.216 -1.020 RESID 67 (L): CB 42.199 42.199 42.019 0.180 RESID 67 (L): H 7.632 7.632 7.983 -0.351 RESID 68 (Y): N 118.205 118.205 117.641 0.564 RESID 68 (Y): HA 4.439 4.439 4.505 -0.066 RESID 68 (Y): CA 59.687 59.687 58.585 1.102 RESID 68 (Y): CB 39.234 39.234 38.563 0.671 RESID 68 (Y): H 7.273 7.273 8.282 -1.009 RESID 69 (N): N 112.856 112.856 117.408 -4.552 RESID 69 (N): HA 4.672 4.672 4.848 -0.176 RESID 69 (N): CA 52.161 52.161 54.473 -2.312 RESID 69 (N): CB 38.723 38.723 41.212 -2.489 RESID 69 (N): H 7.522 7.522 8.182 -0.660 RESID 70 (G): N 104.336 104.336 106.198 -1.862 RESID 70 (G): CA 46.230 46.230 45.792 0.438 RESID 70 (G): H 7.333 7.333 8.148 -0.815 RESID 71 (T): N 115.586 115.586 118.283 -2.697 RESID 71 (T): HA 3.955 3.955 4.126 -0.171 RESID 71 (T): CA 66.395 66.395 64.262 2.133 RESID 71 (T): CB 68.565 68.565 69.071 -0.506 RESID 71 (T): H 7.985 7.985 8.222 -0.237 RESID 72 (A): N 117.985 117.985 124.121 -6.136 RESID 72 (A): HA 5.192 5.192 4.674 0.518 RESID 72 (A): CA 49.762 49.762 52.194 -2.432 RESID 72 (A): CB 23.334 23.334 19.563 3.771 RESID 72 (A): H 7.621 7.621 8.190 -0.569 RESID 73 (K): N 115.606 115.606 123.044 -7.438 RESID 73 (K): HA 4.664 4.664 4.741 -0.077 RESID 73 (K): CA 55.293 55.293 55.161 0.132 RESID 73 (K): CB 36.902 36.902 36.604 0.298 RESID 73 (K): H 8.527 8.527 8.229 0.298 RESID 74 (M): N 125.163 125.163 121.575 3.588 RESID 74 (M): HA 4.803 4.803 4.778 0.025 RESID 74 (M): CA 55.137 55.137 56.841 -1.704 RESID 74 (M): CB 32.012 32.012 33.257 -1.245 RESID 74 (M): H 8.980 8.980 8.597 0.383 RESID 75 (F): N 120.436 120.436 117.876 2.560 RESID 75 (F): HA 4.858 4.858 4.882 -0.024 RESID 75 (F): CA 56.473 56.473 57.382 -0.909 RESID 75 (F): CB 41.018 41.018 39.907 1.111 RESID 75 (F): H 8.042 8.042 8.503 -0.461 RESID 76 (K): N 121.509 121.509 120.984 0.525 RESID 76 (K): HA 4.217 4.217 4.415 -0.198 RESID 76 (K): CA 56.856 56.856 55.842 1.014 RESID 76 (K): CB 35.568 35.568 34.659 0.909 RESID 76 (K): H 6.939 6.939 7.570 -0.631 RESID 77 (S): N 116.975 116.975 119.312 -2.337 RESID 77 (S): HA 5.264 5.264 5.197 0.067 RESID 77 (S): CA 56.777 56.777 57.585 -0.808 RESID 77 (S): CB 65.133 65.133 64.945 0.188 RESID 77 (S): H 8.213 8.213 8.519 -0.306 RESID 78 (D): N 124.581 124.581 125.192 -0.611 RESID 78 (D): HA 5.153 5.153 4.851 0.302 RESID 78 (D): CA 53.149 53.149 53.086 0.063 RESID 78 (D): CB 44.246 44.246 43.591 0.655 RESID 78 (D): H 9.438 9.438 8.835 0.603 RESID 79 (A): N 125.561 125.561 120.844 4.717 RESID 79 (A): HA 3.756 3.756 4.726 -0.970 RESID 79 (A): CA 52.943 52.943 50.942 2.001 RESID 79 (A): CB 19.678 19.678 21.433 -1.755 RESID 79 (A): H 8.612 8.612 8.244 0.368 RESID 80 (I): N 122.366 122.366 125.418 -3.052 RESID 80 (I): HA 3.892 3.892 4.191 -0.299 RESID 80 (I): CA 60.473 60.473 60.937 -0.464 RESID 80 (I): CB 38.791 38.791 37.869 0.922 RESID 80 (I): H 8.170 8.170 8.024 0.146 RESID 81 (L): N 125.532 125.532 127.319 -1.787 RESID 81 (L): HA 4.740 4.740 4.665 0.075 RESID 81 (L): CA 53.904 53.904 54.240 -0.336 RESID 81 (L): CB 43.881 43.881 42.860 1.021 RESID 81 (L): H 8.322 8.322 8.469 -0.147 RESID 82 (G): N 108.372 108.372 108.221 0.151 RESID 82 (G): CA 43.830 43.830 44.997 -1.167 RESID 82 (G): H 8.841 8.841 8.621 0.220 RESID 83 (Q): N 120.869 120.869 121.047 -0.178 RESID 83 (Q): HA 4.010 4.010 3.826 0.184 RESID 83 (Q): CA 57.694 57.694 58.089 -0.395 RESID 83 (Q): CB 28.845 28.845 27.519 1.326 RESID 83 (Q): H 8.607 8.607 8.386 0.221 RESID 84 (N): N 115.867 115.867 121.330 -5.463 RESID 84 (N): HA 4.389 4.389 4.740 -0.351 RESID 84 (N): CA 54.010 54.010 52.985 1.025 RESID 84 (N): CB 37.554 37.554 37.734 -0.180 RESID 84 (N): H 8.693 8.693 8.258 0.435 RESID 85 (K): N 108.635 108.635 114.390 -5.755 RESID 85 (K): HA 3.503 3.503 3.868 -0.365 RESID 85 (K): CA 58.260 58.260 57.480 0.780 RESID 85 (K): CB 29.406 29.406 30.787 -1.381 RESID 85 (K): H 8.056 8.056 7.900 0.156 RESID 86 (V): N 116.401 116.401 119.757 -3.356 RESID 86 (V): HA 3.961 3.961 4.104 -0.143 RESID 86 (V): CA 61.851 61.851 61.471 0.380 RESID 86 (V): CB 33.329 33.329 32.760 0.569 RESID 86 (V): H 6.867 6.867 7.413 -0.546 RESID 87 (V): N 125.522 125.522 129.940 -4.418 RESID 87 (V): HA 3.881 3.881 3.964 -0.083 RESID 87 (V): CA 64.044 64.044 62.832 1.212 RESID 87 (V): CB 31.751 31.751 31.043 0.708 RESID 87 (V): H 8.340 8.340 8.584 -0.244 RESID 88 (I): N 120.175 120.175 121.895 -1.720 RESID 88 (I): HA 4.417 4.417 4.118 0.299 RESID 88 (I): CA 61.068 61.068 61.507 -0.439 RESID 88 (I): CB 39.827 39.827 38.281 1.546 RESID 88 (I): H 8.441 8.441 7.492 0.949 RESID 89 (G): N 108.028 108.028 105.743 2.285 RESID 89 (G): CA 46.084 46.084 44.906 1.178 RESID 89 (G): H 7.237 7.237 7.025 0.212 RESID 90 (W): N 115.373 115.373 117.516 -2.143 RESID 90 (W): HA 5.214 5.214 4.916 0.298 RESID 90 (W): CA 57.922 57.922 55.943 1.979 RESID 90 (W): CB 35.848 35.848 33.535 2.313 RESID 90 (W): H 9.234 9.234 8.374 0.860 RESID 91 (D): N 121.465 121.465 122.482 -1.017 RESID 91 (D): HA 5.721 5.721 4.781 0.940 RESID 91 (D): CA 54.299 54.299 53.405 0.894 RESID 91 (D): CB 42.900 42.900 40.626 2.274 RESID 91 (D): H 9.127 9.127 8.659 0.468 RESID 92 (K): N 120.982 120.982 125.116 -4.134 RESID 92 (K): HA 4.849 4.849 4.528 0.321 RESID 92 (K): CA 55.367 55.367 55.492 -0.126 RESID 92 (K): CB 37.035 37.035 31.760 5.275 RESID 92 (K): H 9.374 9.374 8.257 1.117 RESID 93 (Y): N 118.204 118.204 124.185 -5.981 RESID 93 (Y): HA 5.279 5.279 4.871 0.408 RESID 93 (Y): CA 55.940 55.940 58.746 -2.806 RESID 93 (Y): CB 39.898 39.898 39.417 0.481 RESID 93 (Y): H 7.840 7.840 8.255 -0.414 RESID 94 (F): N 117.039 117.039 118.224 -1.185 RESID 94 (F): HA 5.810 5.810 5.114 0.696 RESID 94 (F): CA 56.340 56.340 57.415 -1.075 RESID 94 (F): CB 43.479 43.479 44.441 -0.962 RESID 94 (F): H 9.448 9.448 8.864 0.584 RESID 95 (E): N 122.322 122.322 123.413 -1.091 RESID 95 (E): HA 4.855 4.855 4.946 -0.091 RESID 95 (E): CA 54.866 54.866 55.000 -0.134 RESID 95 (E): CB 33.890 33.890 30.063 3.827 RESID 95 (E): H 9.395 9.395 9.123 0.272 RESID 96 (I): N 124.779 124.779 124.118 0.661 RESID 96 (I): HA 4.629 4.629 4.227 0.402 RESID 96 (I): CA 58.571 58.571 60.295 -1.724 RESID 96 (I): CB 44.206 44.206 37.593 6.613 RESID 96 (I): H 9.298 9.298 7.999 1.299 RESID 97 (P): HA 4.554 4.554 4.500 0.054 RESID 97 (P): CA 63.286 63.286 62.739 0.547 RESID 97 (P): CB 31.647 31.647 32.592 -0.945 RESID 98 (M): N 124.284 124.284 115.601 8.683 RESID 98 (M): HA 3.785 3.785 4.810 -1.025 RESID 98 (M): CA 60.531 60.531 55.934 4.597 RESID 98 (M): CB 33.260 33.260 33.959 -0.699 RESID 98 (M): H 8.441 8.441 8.925 -0.484 RESID 99 (D): N 113.716 113.716 118.972 -5.256 RESID 99 (D): HA 4.476 4.476 4.836 -0.360 RESID 99 (D): CA 55.636 55.636 54.208 1.428 RESID 99 (D): CB 40.444 40.444 42.277 -1.833 RESID 99 (D): H 8.722 8.722 8.054 0.668 RESID 100 (A): N 117.791 117.791 121.463 -3.672 RESID 100 (A): HA 4.403 4.403 4.597 -0.194 RESID 100 (A): CA 52.322 52.322 51.934 0.388 RESID 100 (A): CB 20.921 20.921 19.859 1.062 RESID 100 (A): H 7.428 7.428 8.247 -0.819 RESID 101 (L): N 117.260 117.260 118.837 -1.577 RESID 101 (L): HA 4.441 4.441 4.458 -0.017 RESID 101 (L): CA 54.372 54.372 54.340 0.032 RESID 101 (L): CB 43.464 43.464 42.431 1.033 RESID 101 (L): H 7.063 7.063 7.794 -0.731 RESID 102 (Q): N 118.762 118.762 120.142 -1.380 RESID 102 (Q): HA 3.831 3.831 4.088 -0.257 RESID 102 (Q): CA 58.069 58.069 57.977 0.092 RESID 102 (Q): CB 30.266 30.266 29.215 1.050 RESID 102 (Q): H 9.006 9.006 8.668 0.338 RESID 103 (D): N 115.635 115.635 116.290 -0.655 RESID 103 (D): HA 4.389 4.389 4.661 -0.272 RESID 103 (D): CA 52.518 52.518 52.846 -0.328 RESID 103 (D): CB 41.524 41.524 42.721 -1.197 RESID 103 (D): H 7.915 7.915 7.632 0.283 RESID 104 (N): N 116.584 116.584 120.041 -3.457 RESID 104 (N): HA 4.268 4.268 4.265 0.003 RESID 104 (N): CA 51.699 51.699 53.098 -1.399 RESID 104 (N): CB 35.783 35.783 36.846 -1.063 RESID 104 (N): H 7.930 7.930 8.519 -0.589 RESID 105 (S): N 113.212 113.212 112.095 1.117 RESID 105 (S): HA 5.201 5.201 4.897 0.304 RESID 105 (S): CA 57.800 57.800 57.186 0.614 RESID 105 (S): CB 66.764 66.764 66.258 0.506 RESID 105 (S): H 7.787 7.787 7.830 -0.043 RESID 106 (I): N 116.188 116.188 123.734 -7.546 RESID 106 (I): HA 4.929 4.929 4.468 0.461 RESID 106 (I): CA 57.011 57.011 59.818 -2.807 RESID 106 (I): CB 42.277 42.277 40.184 2.093 RESID 106 (I): H 8.896 8.896 8.560 0.336 RESID 107 (Q): N 122.090 122.090 124.327 -2.237 RESID 107 (Q): HA 4.264 4.264 4.961 -0.697 RESID 107 (Q): CA 55.521 55.521 54.066 1.455 RESID 107 (Q): CB 33.421 33.421 32.654 0.767 RESID 107 (Q): H 7.300 7.300 8.283 -0.983 RESID 108 (I): N 125.164 125.164 118.655 6.509 RESID 108 (I): HA 4.322 4.322 4.626 -0.304 RESID 108 (I): CA 60.122 60.122 59.716 0.406 RESID 108 (I): CB 41.073 41.073 42.925 -1.852 RESID 108 (I): H 8.609 8.609 8.629 -0.020 RESID 109 (K): N 122.025 122.025 119.013 3.012 RESID 109 (K): HA 5.194 5.194 5.367 -0.173 RESID 109 (K): CA 54.037 54.037 54.361 -0.324 RESID 109 (K): CB 36.354 36.354 36.897 -0.543 RESID 109 (K): H 8.217 8.217 8.690 -0.473 RESID 110 (A): N 120.594 120.594 121.037 -0.443 RESID 110 (A): HA 5.240 5.240 4.972 0.268 RESID 110 (A): CA 51.612 51.612 50.678 0.934 RESID 110 (A): CB 23.576 23.576 22.970 0.606 RESID 110 (A): H 8.799 8.799 8.881 -0.082 RESID 111 (L): N 121.646 121.646 120.803 0.843 RESID 111 (L): HA 3.512 3.512 3.931 -0.419 RESID 111 (L): CA 55.346 55.346 53.730 1.615 RESID 111 (L): CB 45.286 45.286 42.917 2.369 RESID 111 (L): H 8.338 8.338 7.733 0.605 RESID 112 (S): N 120.259 120.259 123.690 -3.431 RESID 112 (S): HA 4.696 4.696 4.249 0.447 RESID 112 (S): CA 57.812 57.812 61.210 -3.398 RESID 112 (S): CB 63.515 63.515 63.440 0.075 RESID 112 (S): H 8.781 8.781 8.767 0.014 RESID 113 (S): N 111.196 111.196 114.257 -3.061 RESID 113 (S): HA 4.376 4.376 4.451 -0.075 RESID 113 (S): CA 57.787 57.787 59.214 -1.427 RESID 113 (S): CB 64.507 64.507 64.793 -0.286 RESID 113 (S): H 7.714 7.714 7.700 0.014 RESID 114 (G): N 109.379 109.379 110.934 -1.555 RESID 114 (G): CA 47.633 47.633 45.175 2.458 RESID 114 (G): H 8.604 8.604 8.620 -0.016 RESID 115 (T): N 114.961 114.961 112.860 2.101 RESID 115 (T): HA 4.197 4.197 3.924 0.273 RESID 115 (T): CA 60.982 60.982 63.450 -2.468 RESID 115 (T): CB 69.092 69.092 67.344 1.748 RESID 115 (T): H 8.563 8.563 8.356 0.207 RESID 116 (T): N 118.347 118.347 115.370 2.977 RESID 116 (T): HA 4.291 4.291 4.356 -0.065 RESID 116 (T): CA 63.325 63.325 62.715 0.610 RESID 116 (T): CB 70.133 70.133 69.092 1.041 RESID 116 (T): H 8.165 8.165 7.636 0.529 RESID 117 (F): N 124.654 124.654 126.041 -1.387 RESID 117 (F): HA 4.750 4.750 5.139 -0.389 RESID 117 (F): CA 57.862 57.862 56.718 1.144 RESID 117 (F): CB 41.858 41.858 42.386 -0.528 RESID 117 (F): H 8.743 8.743 8.574 0.169 RESID 118 (V): N 120.346 120.346 126.940 -6.594 RESID 118 (V): HA 4.172 4.172 4.413 -0.241 RESID 118 (V): CA 61.661 61.661 60.813 0.848 RESID 118 (V): CB 33.699 33.699 32.581 1.118 RESID 118 (V): H 8.982 8.982 9.008 -0.026 RESID 119 (Y): N 122.700 122.700 127.177 -4.477 RESID 119 (Y): HA 4.816 4.816 4.734 0.082 RESID 119 (Y): CA 57.229 57.229 58.340 -1.111 RESID 119 (Y): CB 41.474 41.474 39.697 1.777 RESID 119 (Y): H 8.596 8.596 8.806 -0.210 RESID 120 (S): N 115.100 115.100 115.085 0.015 RESID 120 (S): HA 4.787 4.787 4.510 0.277 RESID 120 (S): CA 58.372 58.372 56.967 1.405 RESID 120 (S): CB 65.952 65.952 64.732 1.220 RESID 120 (S): H 8.896 8.896 8.674 0.222 RESID 121 (Q): N 120.667 120.667 118.539 2.128 RESID 121 (Q): HA 4.477 4.477 4.212 0.265 RESID 121 (Q): CA 55.807 55.807 55.520 0.287 RESID 121 (Q): CB 29.004 29.004 29.261 -0.257 RESID 121 (Q): H 9.890 9.890 8.499 1.391 RESID 122 (K): N 124.483 124.483 122.338 2.145 RESID 122 (K): HA 4.689 4.689 4.427 0.262 RESID 122 (K): CA 55.656 55.656 56.052 -0.396 RESID 122 (K): CB 33.583 33.583 33.455 0.128 RESID 122 (K): H 8.490 8.490 8.274 0.216 RESID 123 (I): N 125.688 125.688 126.180 -0.492 RESID 123 (I): HA 4.537 4.537 4.673 -0.136 RESID 123 (I): CA 57.407 57.407 58.894 -1.487 RESID 123 (I): CB 38.308 38.308 39.498 -1.190 RESID 123 (I): H 8.619 8.619 8.009 0.610 RESID 124 (D): N 126.406 126.406 128.130 -1.724 RESID 124 (D): HA 4.981 4.981 4.770 0.211 RESID 124 (D): CA 54.125 54.125 55.663 -1.538 RESID 124 (D): CB 43.230 43.230 42.325 0.905 RESID 124 (D): H 8.478 8.478 8.135 0.343 RESID 125 (F): N 114.803 114.803 119.345 -4.542 RESID 125 (F): HA 5.054 5.054 5.102 -0.048 RESID 125 (F): CA 55.698 55.698 56.248 -0.550 RESID 125 (F): CB 42.598 42.598 42.095 0.503 RESID 125 (F): H 7.887 7.887 8.281 -0.394 RESID 126 (E): N 118.039 118.039 118.934 -0.895 RESID 126 (E): HA 4.607 4.607 4.728 -0.121 RESID 126 (E): CA 54.591 54.591 55.136 -0.545 RESID 126 (E): CB 33.121 33.121 34.484 -1.363 RESID 126 (E): H 9.213 9.213 8.771 0.442 RESID 127 (R): N 119.397 119.397 118.735 0.662 RESID 127 (R): HA 4.955 4.955 5.106 -0.151 RESID 127 (R): CA 55.330 55.330 53.318 2.012 RESID 127 (R): CB 34.180 34.180 30.502 3.679 RESID 127 (R): H 8.413 8.413 8.651 -0.238 N HA C CA CB H RESID 3 (E): -0.692 -0.128 ----- -0.240 0.155 -0.022 RESID 4 (A): 0.690 0.053 ----- -0.758 2.012 -0.432 RESID 5 (L): 0.355 0.234 ----- -0.356 0.559 -0.231 RESID 6 (P): ----- -0.601 ----- 1.312 0.242 ----- RESID 7 (L): -1.637 0.326 ----- 0.324 1.792 -0.104 RESID 8 (Y): -0.347 0.135 ----- -0.127 -0.336 -0.112 RESID 9 (Y): 2.656 -0.415 ----- 0.847 0.674 -0.566 RESID 10 (L): -0.774 0.345 ----- 0.687 1.703 -0.581 RESID 11 (Q): -2.615 0.098 ----- -0.530 1.729 0.411 RESID 12 (I): 2.276 0.512 ----- 1.141 1.251 0.917 RESID 13 (T): 6.514 0.837 ----- -3.759 1.194 1.081 RESID 14 (G): 3.984 ----- ----- 2.449 ----- -0.159 RESID 15 (I): -1.224 0.145 ----- 0.297 2.116 0.402 RESID 16 (T): -2.084 -0.447 ----- 0.574 -2.496 -0.336 RESID 17 (S): -2.454 0.519 ----- 1.392 0.294 0.682 RESID 18 (D): -0.886 -0.805 ----- 0.355 -1.077 1.309 RESID 19 (G): 1.636 ----- ----- 1.786 ----- 0.203 RESID 20 (N): 0.911 -0.297 ----- -0.255 -4.383 -0.787 RESID 21 (D): -1.709 -0.284 ----- -0.232 -0.466 -0.813 RESID 22 (F): -6.712 -0.703 ----- 1.204 0.373 -0.869 RESID 23 (A): -3.328 0.155 ----- -0.135 -0.043 -0.974 RESID 24 (W): 5.297 -0.659 ----- 1.940 -0.115 0.381 RESID 25 (D): 4.332 0.928 ----- -1.135 1.964 0.642 RESID 26 (N): 1.667 0.302 ----- -0.407 1.123 0.212 RESID 27 (L): -5.314 0.524 ----- -1.294 3.065 -0.495 RESID 28 (T): -3.902 0.332 ----- -1.614 1.550 0.245 RESID 29 (S): -5.601 -0.111 ----- -0.062 0.430 -0.098 RESID 30 (S): -1.347 0.007 ----- -0.126 0.926 -0.193 RESID 31 (Q): -0.118 0.196 ----- -0.613 1.114 -0.024 RESID 32 (T): -1.611 0.092 ----- 0.434 -0.963 -0.158 RESID 33 (K): 0.045 0.680 ----- -1.413 -0.162 -0.045 RESID 34 (A): 2.570 -0.410 ----- 0.064 -0.949 0.185 RESID 35 (P): ----- -0.106 ----- 0.957 0.552 ----- RESID 36 (N): 0.531 0.282 ----- -0.494 0.215 0.678 RESID 37 (V): 0.887 -0.448 ----- 0.657 0.124 -0.110 RESID 38 (L): -3.484 0.075 ----- -0.416 0.961 0.332 RESID 39 (K): -2.198 0.044 ----- -0.675 0.211 -0.353 RESID 40 (G): 0.095 ----- ----- -0.449 ----- 0.808 RESID 41 (N): -2.517 0.294 ----- 1.095 1.355 0.796 RESID 42 (K): -0.162 0.319 ----- 1.471 5.445 1.086 RESID 43 (L): -3.447 0.222 ----- -0.254 3.249 0.066 RESID 44 (Y): -2.716 0.803 ----- -0.623 3.803 0.117 RESID 45 (V): -8.430 0.461 ----- -1.684 3.114 0.225 RESID 46 (K): 0.162 0.543 ----- -0.035 2.807 -0.411 RESID 47 (A): 0.484 0.839 ----- -0.782 4.058 1.004 RESID 48 (R): -1.292 0.786 ----- -0.117 0.858 0.906 RESID 49 (F): 0.186 -0.196 ----- -0.478 0.455 1.081 RESID 50 (M): -6.481 0.194 ----- 0.451 1.432 0.019 RESID 51 (G): -0.586 ----- ----- 0.604 ----- -0.068 RESID 52 (Y): -6.252 -0.091 ----- -0.800 1.467 -0.130 RESID 53 (T): -1.619 0.111 ----- -0.727 0.033 -0.811 RESID 54 (K): -0.363 -0.106 ----- -0.370 1.569 -0.147 RESID 55 (L): -0.713 -0.140 ----- 1.938 1.913 0.530 RESID 56 (T): 4.195 0.054 ----- -0.607 -0.513 -0.026 RESID 57 (V): -0.150 -0.368 ----- -0.051 -0.938 0.290 RESID 58 (I): 1.105 -0.437 ----- 1.131 1.156 -1.365 RESID 59 (T): 3.233 0.208 ----- -0.980 0.327 0.317 RESID 60 (G): 6.332 ----- ----- -0.805 ----- 1.234 RESID 61 (K): -1.919 -0.075 ----- -0.376 0.605 -0.227 RESID 62 (D): -1.322 -0.072 ----- -0.233 -0.358 0.549 RESID 63 (G): -4.626 ----- ----- 0.756 ----- 0.155 RESID 64 (K): 0.402 -0.171 ----- 0.727 -0.712 -1.177 RESID 65 (N): -1.969 0.262 ----- -1.375 0.146 0.603 RESID 66 (L): 2.246 0.325 ----- -2.267 2.200 0.559 RESID 67 (L): -3.020 -0.045 ----- -1.020 0.180 -0.351 RESID 68 (Y): 0.564 -0.066 ----- 1.102 0.671 -1.009 RESID 69 (N): -4.552 -0.176 ----- -2.312 -2.489 -0.660 RESID 70 (G): -1.862 ----- ----- 0.438 ----- -0.815 RESID 71 (T): -2.697 -0.171 ----- 2.133 -0.506 -0.237 RESID 72 (A): -6.136 0.518 ----- -2.432 3.771 -0.569 RESID 73 (K): -7.438 -0.077 ----- 0.132 0.298 0.298 RESID 74 (M): 3.588 0.025 ----- -1.704 -1.245 0.383 RESID 75 (F): 2.560 -0.024 ----- -0.909 1.111 -0.461 RESID 76 (K): 0.525 -0.198 ----- 1.014 0.909 -0.631 RESID 77 (S): -2.337 0.067 ----- -0.808 0.188 -0.306 RESID 78 (D): -0.611 0.302 ----- 0.063 0.655 0.603 RESID 79 (A): 4.717 -0.970 ----- 2.001 -1.755 0.368 RESID 80 (I): -3.052 -0.299 ----- -0.464 0.922 0.146 RESID 81 (L): -1.787 0.075 ----- -0.336 1.021 -0.147 RESID 82 (G): 0.151 ----- ----- -1.167 ----- 0.220 RESID 83 (Q): -0.178 0.184 ----- -0.395 1.326 0.221 RESID 84 (N): -5.463 -0.351 ----- 1.025 -0.180 0.435 RESID 85 (K): -5.755 -0.365 ----- 0.780 -1.381 0.156 RESID 86 (V): -3.356 -0.143 ----- 0.380 0.569 -0.546 RESID 87 (V): -4.418 -0.083 ----- 1.212 0.708 -0.244 RESID 88 (I): -1.720 0.299 ----- -0.439 1.546 0.949 RESID 89 (G): 2.285 ----- ----- 1.178 ----- 0.212 RESID 90 (W): -2.143 0.298 ----- 1.979 2.313 0.860 RESID 91 (D): -1.017 0.940 ----- 0.894 2.274 0.468 RESID 92 (K): -4.134 0.321 ----- -0.126 5.275 1.117 RESID 93 (Y): -5.981 0.408 ----- -2.806 0.481 -0.414 RESID 94 (F): -1.185 0.696 ----- -1.075 -0.962 0.584 RESID 95 (E): -1.091 -0.091 ----- -0.134 3.827 0.272 RESID 96 (I): 0.661 0.402 ----- -1.724 6.613 1.299 RESID 97 (P): ----- 0.054 ----- 0.547 -0.945 ----- RESID 98 (M): 8.683 -1.025 ----- 4.597 -0.699 -0.484 RESID 99 (D): -5.256 -0.360 ----- 1.428 -1.833 0.668 RESID 100 (A): -3.672 -0.194 ----- 0.388 1.062 -0.819 RESID 101 (L): -1.577 -0.017 ----- 0.032 1.033 -0.731 RESID 102 (Q): -1.380 -0.257 ----- 0.092 1.050 0.338 RESID 103 (D): -0.655 -0.272 ----- -0.328 -1.197 0.283 RESID 104 (N): -3.457 0.003 ----- -1.399 -1.063 -0.589 RESID 105 (S): 1.117 0.304 ----- 0.614 0.506 -0.043 RESID 106 (I): -7.546 0.461 ----- -2.807 2.093 0.336 RESID 107 (Q): -2.237 -0.697 ----- 1.455 0.767 -0.983 RESID 108 (I): 6.509 -0.304 ----- 0.406 -1.852 -0.020 RESID 109 (K): 3.012 -0.173 ----- -0.324 -0.543 -0.473 RESID 110 (A): -0.443 0.268 ----- 0.934 0.606 -0.082 RESID 111 (L): 0.843 -0.419 ----- 1.615 2.369 0.605 RESID 112 (S): -3.431 0.447 ----- -3.398 0.075 0.014 RESID 113 (S): -3.061 -0.075 ----- -1.427 -0.286 0.014 RESID 114 (G): -1.555 ----- ----- 2.458 ----- -0.016 RESID 115 (T): 2.101 0.273 ----- -2.468 1.748 0.207 RESID 116 (T): 2.977 -0.065 ----- 0.610 1.041 0.529 RESID 117 (F): -1.387 -0.389 ----- 1.144 -0.528 0.169 RESID 118 (V): -6.594 -0.241 ----- 0.848 1.118 -0.026 RESID 119 (Y): -4.477 0.082 ----- -1.111 1.777 -0.210 RESID 120 (S): 0.015 0.277 ----- 1.405 1.220 0.222 RESID 121 (Q): 2.128 0.265 ----- 0.287 -0.257 1.391 RESID 122 (K): 2.145 0.262 ----- -0.396 0.128 0.216 RESID 123 (I): -0.492 -0.136 ----- -1.487 -1.190 0.610 RESID 124 (D): -1.724 0.211 ----- -1.538 0.905 0.343 RESID 125 (F): -4.542 -0.048 ----- -0.550 0.503 -0.394 RESID 126 (E): -0.895 -0.121 ----- -0.545 -1.363 0.442 RESID 127 (R): 0.662 -0.151 ----- 2.012 3.679 -0.238 DATA CS_STAT_INFO N RMS: 3.317 ppm Count: 122 Average Difference: 0.974 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 116 Average Difference: -0.035 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 126 Average Difference: 0.023 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.789 ppm Count: 116 Average Difference: -0.724 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 122 Average Difference: -0.079 +/- 0.574 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 3.970 0.255 RESID 2 (A): CA 53.090 53.090 52.604 0.486 RESID 2 (A): CB 19.515 19.515 18.469 1.046 RESID 3 (E): N 118.137 118.137 119.560 -1.423 RESID 3 (E): HA 4.145 4.145 4.012 0.133 RESID 3 (E): CA 56.998 56.998 56.759 0.239 RESID 3 (E): CB 30.255 30.255 29.963 0.292 RESID 3 (E): H 8.544 8.544 8.458 0.086 RESID 4 (A): N 122.826 122.826 124.540 -1.714 RESID 4 (A): HA 4.322 4.322 4.649 -0.327 RESID 4 (A): CA 52.088 52.088 51.667 0.421 RESID 4 (A): CB 19.640 19.640 18.953 0.687 RESID 4 (A): H 7.966 7.966 8.217 -0.251 RESID 5 (L): N 121.880 121.880 125.180 -3.300 RESID 5 (L): HA 4.640 4.640 4.590 0.050 RESID 5 (L): CA 53.103 53.103 52.874 0.229 RESID 5 (L): CB 42.954 42.954 40.890 2.064 RESID 5 (L): H 7.974 7.974 8.514 -0.540 RESID 6 (P): HA 4.260 4.260 4.777 -0.517 RESID 6 (P): CA 63.103 63.103 61.970 1.133 RESID 6 (P): CB 32.731 32.731 32.518 0.213 RESID 7 (L): N 119.980 119.980 122.983 -3.003 RESID 7 (L): HA 4.277 4.277 4.146 0.131 RESID 7 (L): CA 56.196 56.196 55.544 0.652 RESID 7 (L): CB 44.044 44.044 40.952 3.092 RESID 7 (L): H 7.929 7.929 8.058 -0.129 RESID 8 (Y): N 119.529 119.529 123.415 -3.886 RESID 8 (Y): HA 4.970 4.970 4.775 0.195 RESID 8 (Y): CA 55.908 55.908 56.307 -0.399 RESID 8 (Y): CB 39.005 39.005 38.851 0.154 RESID 8 (Y): H 8.357 8.357 8.168 0.189 RESID 9 (Y): N 122.356 122.356 119.637 2.719 RESID 9 (Y): HA 4.432 4.432 4.638 -0.206 RESID 9 (Y): CA 58.389 58.389 57.663 0.726 RESID 9 (Y): CB 42.339 42.339 42.097 0.242 RESID 9 (Y): H 7.075 7.075 7.632 -0.557 RESID 10 (L): N 128.807 128.807 129.551 -0.744 RESID 10 (L): HA 4.961 4.961 4.615 0.346 RESID 10 (L): CA 54.047 54.047 53.554 0.493 RESID 10 (L): CB 45.521 45.521 43.739 1.782 RESID 10 (L): H 7.798 7.798 8.202 -0.404 RESID 11 (Q): N 121.025 121.025 123.749 -2.724 RESID 11 (Q): HA 4.416 4.416 4.579 -0.163 RESID 11 (Q): CA 54.289 54.289 54.463 -0.174 RESID 11 (Q): CB 34.098 34.098 32.827 1.271 RESID 11 (Q): H 8.008 8.008 7.451 0.557 RESID 12 (I): N 125.160 125.160 122.575 2.585 RESID 12 (I): HA 4.249 4.249 3.792 0.457 RESID 12 (I): CA 63.553 63.553 62.378 1.175 RESID 12 (I): CB 38.447 38.447 37.366 1.081 RESID 12 (I): H 9.732 9.732 8.384 1.348 RESID 13 (T): N 117.703 117.703 109.379 8.324 RESID 13 (T): HA 4.701 4.701 3.961 0.740 RESID 13 (T): CA 61.698 61.698 65.301 -3.603 RESID 13 (T): CB 69.497 69.497 68.077 1.420 RESID 13 (T): H 9.296 9.296 8.424 0.872 RESID 14 (G): N 110.292 110.292 107.221 3.071 RESID 14 (G): CA 46.544 46.544 45.233 1.311 RESID 14 (G): H 7.996 7.996 8.133 -0.137 RESID 15 (I): N 120.779 120.779 119.190 1.589 RESID 15 (I): HA 5.676 5.676 5.333 0.343 RESID 15 (I): CA 60.444 60.444 60.404 0.040 RESID 15 (I): CB 44.301 44.301 42.210 2.091 RESID 15 (I): H 9.027 9.027 8.650 0.377 RESID 16 (T): N 117.111 117.111 118.691 -1.580 RESID 16 (T): HA 4.127 4.127 4.525 -0.398 RESID 16 (T): CA 60.966 60.966 60.801 0.165 RESID 16 (T): CB 67.596 67.596 70.233 -2.636 RESID 16 (T): H 8.638 8.638 8.710 -0.072 RESID 17 (S): N 111.373 111.373 113.923 -2.550 RESID 17 (S): HA 5.502 5.502 4.197 1.305 RESID 17 (S): CA 57.321 57.321 56.050 1.271 RESID 17 (S): CB 66.997 66.997 66.258 0.739 RESID 17 (S): H 8.606 8.606 7.977 0.629 RESID 18 (D): N 119.183 119.183 121.383 -2.200 RESID 18 (D): HA 3.403 3.403 4.261 -0.858 RESID 18 (D): CA 56.382 56.382 56.007 0.375 RESID 18 (D): CB 39.421 39.421 40.578 -1.157 RESID 18 (D): H 9.272 9.272 8.080 1.192 RESID 19 (G): N 108.000 108.000 104.868 3.132 RESID 19 (G): CA 46.455 46.455 44.698 1.757 RESID 19 (G): H 7.880 7.880 7.425 0.455 RESID 20 (N): N 120.069 120.069 119.262 0.807 RESID 20 (N): HA 4.619 4.619 4.810 -0.191 RESID 20 (N): CA 52.236 52.236 52.124 0.112 RESID 20 (N): CB 36.085 36.085 39.084 -2.999 RESID 20 (N): H 6.957 6.957 7.656 -0.699 RESID 21 (D): N 117.270 117.270 119.048 -1.778 RESID 21 (D): HA 4.108 4.108 4.501 -0.393 RESID 21 (D): CA 55.822 55.822 55.218 0.604 RESID 21 (D): CB 39.251 39.251 39.676 -0.425 RESID 21 (D): H 7.859 7.859 8.264 -0.405 RESID 22 (F): N 105.457 105.457 111.362 -5.905 RESID 22 (F): HA 3.230 3.230 3.771 -0.541 RESID 22 (F): CA 59.664 59.664 58.953 0.711 RESID 22 (F): CB 36.228 36.228 36.029 0.199 RESID 22 (F): H 6.915 6.915 7.566 -0.651 RESID 23 (A): N 118.515 118.515 122.426 -3.911 RESID 23 (A): HA 4.434 4.434 4.220 0.214 RESID 23 (A): CA 51.650 51.650 51.781 -0.130 RESID 23 (A): CB 17.963 17.963 17.503 0.460 RESID 23 (A): H 6.692 6.692 7.509 -0.817 RESID 24 (W): N 129.573 129.573 123.589 5.984 RESID 24 (W): HA 3.946 3.946 4.503 -0.557 RESID 24 (W): CA 59.969 59.969 59.212 0.757 RESID 24 (W): CB 29.788 29.788 29.857 -0.069 RESID 24 (W): H 8.660 8.660 8.038 0.622 RESID 25 (D): N 122.318 122.318 116.603 5.715 RESID 25 (D): HA 5.139 5.139 4.250 0.889 RESID 25 (D): CA 54.279 54.279 56.208 -1.929 RESID 25 (D): CB 42.699 42.699 41.201 1.498 RESID 25 (D): H 9.024 9.024 8.156 0.868 RESID 26 (N): N 121.192 121.192 118.032 3.160 RESID 26 (N): HA 5.113 5.113 5.273 -0.160 RESID 26 (N): CA 53.635 53.635 52.766 0.869 RESID 26 (N): CB 39.832 39.832 40.045 -0.213 RESID 26 (N): H 8.724 8.724 8.536 0.188 RESID 27 (L): N 120.887 120.887 126.841 -5.954 RESID 27 (L): HA 4.965 4.965 4.394 0.571 RESID 27 (L): CA 53.516 53.516 55.256 -1.740 RESID 27 (L): CB 45.143 45.143 42.338 2.805 RESID 27 (L): H 7.717 7.717 8.715 -0.998 RESID 28 (T): N 111.864 111.864 115.436 -3.572 RESID 28 (T): HA 4.645 4.645 4.312 0.333 RESID 28 (T): CA 60.667 60.667 61.546 -0.879 RESID 28 (T): CB 71.081 71.081 69.778 1.303 RESID 28 (T): H 8.503 8.503 8.180 0.323 RESID 29 (S): N 114.057 114.057 116.541 -2.484 RESID 29 (S): HA 4.145 4.145 4.286 -0.141 RESID 29 (S): CA 61.268 61.268 60.809 0.459 RESID 29 (S): CB 63.402 63.402 63.171 0.231 RESID 29 (S): H 8.632 8.632 8.628 0.004 RESID 30 (S): N 111.758 111.758 113.092 -1.334 RESID 30 (S): HA 4.438 4.438 4.940 -0.502 RESID 30 (S): CA 58.571 58.571 57.507 1.064 RESID 30 (S): CB 63.762 63.762 64.057 -0.295 RESID 30 (S): H 7.840 7.840 7.774 0.066 RESID 31 (Q): N 121.686 121.686 121.076 0.610 RESID 31 (Q): HA 4.330 4.330 4.119 0.211 RESID 31 (Q): CA 57.007 57.007 57.782 -0.775 RESID 31 (Q): CB 30.579 30.579 29.400 1.179 RESID 31 (Q): H 7.385 7.385 7.784 -0.399 RESID 32 (T): N 110.118 110.118 110.923 -0.805 RESID 32 (T): HA 4.594 4.594 4.725 -0.131 RESID 32 (T): CA 61.696 61.696 61.173 0.523 RESID 32 (T): CB 69.776 69.776 70.500 -0.724 RESID 32 (T): H 8.275 8.275 8.493 -0.218 RESID 33 (K): N 120.068 120.068 120.717 -0.649 RESID 33 (K): HA 5.196 5.196 4.857 0.339 RESID 33 (K): CA 54.138 54.138 55.257 -1.119 RESID 33 (K): CB 35.450 35.450 36.325 -0.875 RESID 33 (K): H 7.418 7.418 7.442 -0.024 RESID 34 (A): N 128.412 128.412 124.593 3.819 RESID 34 (A): HA 4.242 4.242 4.521 -0.279 RESID 34 (A): CA 50.728 50.728 50.962 -0.233 RESID 34 (A): CB 17.487 17.487 18.361 -0.874 RESID 34 (A): H 8.652 8.652 8.376 0.276 RESID 35 (P): HA 4.249 4.249 4.354 -0.105 RESID 35 (P): CA 64.902 64.902 63.888 1.014 RESID 35 (P): CB 32.737 32.737 32.264 0.473 RESID 36 (N): N 114.604 114.604 114.165 0.439 RESID 36 (N): HA 5.118 5.118 4.869 0.249 RESID 36 (N): CA 51.766 51.766 52.203 -0.437 RESID 36 (N): CB 42.006 42.006 41.348 0.658 RESID 36 (N): H 8.461 8.461 7.819 0.642 RESID 37 (V): N 122.749 122.749 121.819 0.930 RESID 37 (V): HA 3.640 3.640 3.944 -0.304 RESID 37 (V): CA 63.885 63.885 62.948 0.937 RESID 37 (V): CB 32.377 32.377 32.207 0.170 RESID 37 (V): H 8.401 8.401 8.506 -0.105 RESID 38 (L): N 127.355 127.355 130.743 -3.388 RESID 38 (L): HA 4.332 4.332 4.303 0.029 RESID 38 (L): CA 54.051 54.051 54.833 -0.782 RESID 38 (L): CB 41.542 41.542 39.881 1.661 RESID 38 (L): H 8.614 8.614 8.390 0.224 RESID 39 (K): N 121.057 121.057 122.591 -1.534 RESID 39 (K): HA 4.398 4.398 4.207 0.191 RESID 39 (K): CA 56.150 56.150 56.738 -0.588 RESID 39 (K): CB 33.264 33.264 33.176 0.088 RESID 39 (K): H 7.744 7.744 8.353 -0.609 RESID 40 (G): N 108.549 108.549 107.700 0.849 RESID 40 (G): CA 44.866 44.866 45.078 -0.212 RESID 40 (G): H 9.081 9.081 8.206 0.875 RESID 41 (N): N 116.858 116.858 116.548 0.310 RESID 41 (N): HA 5.045 5.045 4.706 0.339 RESID 41 (N): CA 54.501 54.501 53.008 1.492 RESID 41 (N): CB 42.406 42.406 40.257 2.149 RESID 41 (N): H 9.194 9.194 8.525 0.669 RESID 42 (K): N 122.525 122.525 119.812 2.713 RESID 42 (K): HA 4.536 4.536 4.230 0.306 RESID 42 (K): CA 56.312 56.312 55.443 0.869 RESID 42 (K): CB 36.099 36.099 32.850 3.249 RESID 42 (K): H 9.008 9.008 7.443 1.565 RESID 43 (L): N 123.591 123.591 123.434 0.157 RESID 43 (L): HA 4.286 4.286 4.293 -0.007 RESID 43 (L): CA 53.263 53.263 53.195 0.068 RESID 43 (L): CB 45.258 45.258 44.271 0.987 RESID 43 (L): H 8.646 8.646 8.589 0.057 RESID 44 (Y): N 122.012 122.012 124.821 -2.809 RESID 44 (Y): HA 5.817 5.817 5.562 0.255 RESID 44 (Y): CA 56.192 56.192 55.657 0.535 RESID 44 (Y): CB 41.330 41.330 39.996 1.334 RESID 44 (Y): H 8.332 8.332 8.839 -0.507 RESID 45 (V): N 115.435 115.435 121.078 -5.643 RESID 45 (V): HA 5.229 5.229 4.785 0.444 RESID 45 (V): CA 59.920 59.920 61.036 -1.116 RESID 45 (V): CB 37.170 37.170 35.369 1.801 RESID 45 (V): H 8.929 8.929 8.440 0.489 RESID 46 (K): N 125.844 125.844 124.194 1.650 RESID 46 (K): HA 4.860 4.860 4.302 0.558 RESID 46 (K): CA 54.298 54.298 54.386 -0.088 RESID 46 (K): CB 35.443 35.443 32.587 2.856 RESID 46 (K): H 8.572 8.572 8.468 0.104 RESID 47 (A): N 126.925 126.925 123.815 3.110 RESID 47 (A): HA 5.251 5.251 4.311 0.940 RESID 47 (A): CA 50.712 50.712 52.088 -1.376 RESID 47 (A): CB 23.887 23.887 19.105 4.782 RESID 47 (A): H 9.421 9.421 7.808 1.613 RESID 48 (R): N 122.897 122.897 126.508 -3.611 RESID 48 (R): HA 5.347 5.347 4.215 1.132 RESID 48 (R): CA 55.495 55.495 55.710 -0.215 RESID 48 (R): CB 32.687 32.687 30.238 2.449 RESID 48 (R): H 8.971 8.971 7.752 1.219 RESID 49 (F): N 125.947 125.947 127.914 -1.967 RESID 49 (F): HA 5.036 5.036 5.209 -0.173 RESID 49 (F): CA 55.820 55.820 56.991 -1.171 RESID 49 (F): CB 41.379 41.379 40.172 1.208 RESID 49 (F): H 9.532 9.532 7.993 1.539 RESID 50 (M): N 117.441 117.441 123.050 -5.609 RESID 50 (M): HA 5.043 5.043 4.877 0.166 RESID 50 (M): CA 54.494 54.494 53.593 0.902 RESID 50 (M): CB 33.356 33.356 32.708 0.648 RESID 50 (M): H 8.463 8.463 8.794 -0.331 RESID 51 (G): N 110.428 110.428 111.253 -0.825 RESID 51 (G): CA 44.748 44.748 44.417 0.331 RESID 51 (G): H 7.771 7.771 8.229 -0.458 RESID 52 (Y): N 115.879 115.879 121.271 -5.392 RESID 52 (Y): HA 4.635 4.635 4.566 0.069 RESID 52 (Y): CA 58.678 58.678 60.545 -1.867 RESID 52 (Y): CB 41.034 41.034 39.821 1.213 RESID 52 (Y): H 8.714 8.714 8.842 -0.128 RESID 53 (T): N 117.451 117.451 119.881 -2.430 RESID 53 (T): HA 4.701 4.701 4.447 0.254 RESID 53 (T): CA 59.819 59.819 62.063 -2.244 RESID 53 (T): CB 70.062 70.062 70.302 -0.240 RESID 53 (T): H 7.561 7.561 8.316 -0.755 RESID 54 (K): N 124.003 124.003 124.339 -0.336 RESID 54 (K): HA 4.343 4.343 4.166 0.177 RESID 54 (K): CA 55.678 55.678 56.202 -0.524 RESID 54 (K): CB 34.155 34.155 32.831 1.324 RESID 54 (K): H 8.531 8.531 8.306 0.225 RESID 55 (L): N 121.974 121.974 122.476 -0.502 RESID 55 (L): HA 4.519 4.519 4.548 -0.029 RESID 55 (L): CA 56.703 56.703 53.667 3.036 RESID 55 (L): CB 45.182 45.182 39.071 6.111 RESID 55 (L): H 8.099 8.099 8.022 0.077 RESID 56 (T): N 122.441 122.441 116.100 6.341 RESID 56 (T): HA 4.658 4.658 4.121 0.537 RESID 56 (T): CA 62.633 62.633 63.672 -1.039 RESID 56 (T): CB 69.256 69.256 69.540 -0.284 RESID 56 (T): H 7.980 7.980 7.692 0.288 RESID 57 (V): N 125.097 125.097 124.342 0.755 RESID 57 (V): HA 4.137 4.137 4.456 -0.319 RESID 57 (V): CA 61.399 61.399 61.083 0.316 RESID 57 (V): CB 35.290 35.290 36.107 -0.817 RESID 57 (V): H 9.314 9.314 8.917 0.397 RESID 58 (I): N 123.690 123.690 122.957 0.733 RESID 58 (I): HA 4.146 4.146 4.567 -0.421 RESID 58 (I): CA 61.340 61.340 60.371 0.969 RESID 58 (I): CB 41.556 41.556 40.260 1.296 RESID 58 (I): H 7.076 7.076 8.428 -1.352 RESID 59 (T): N 124.920 124.920 120.007 4.913 RESID 59 (T): HA 4.302 4.302 4.145 0.157 RESID 59 (T): CA 64.250 64.250 64.614 -0.364 RESID 59 (T): CB 69.107 69.107 69.031 0.076 RESID 59 (T): H 8.981 8.981 8.944 0.037 RESID 60 (G): N 113.283 113.283 109.702 3.581 RESID 60 (G): CA 44.153 44.153 45.316 -1.163 RESID 60 (G): H 8.952 8.952 7.787 1.165 RESID 61 (K): N 119.343 119.343 123.706 -4.363 RESID 61 (K): HA 3.902 3.902 4.173 -0.271 RESID 61 (K): CA 58.796 58.796 58.586 0.210 RESID 61 (K): CB 33.104 33.104 32.632 0.472 RESID 61 (K): H 8.221 8.221 8.281 -0.060 RESID 62 (D): N 116.584 116.584 117.079 -0.495 RESID 62 (D): HA 4.346 4.346 4.693 -0.347 RESID 62 (D): CA 55.107 55.107 53.622 1.485 RESID 62 (D): CB 40.311 40.311 40.798 -0.487 RESID 62 (D): H 8.664 8.664 8.145 0.519 RESID 63 (G): N 104.314 104.314 107.421 -3.107 RESID 63 (G): CA 46.108 46.108 45.758 0.350 RESID 63 (G): H 8.081 8.081 8.107 -0.026 RESID 64 (K): N 118.980 118.980 119.153 -0.173 RESID 64 (K): HA 4.132 4.132 4.301 -0.169 RESID 64 (K): CA 56.052 56.052 54.933 1.119 RESID 64 (K): CB 33.457 33.457 32.684 0.773 RESID 64 (K): H 7.218 7.218 7.725 -0.507 RESID 65 (N): N 116.561 116.561 117.301 -0.740 RESID 65 (N): HA 4.775 4.775 4.565 0.210 RESID 65 (N): CA 51.997 51.997 53.312 -1.315 RESID 65 (N): CB 37.931 37.931 38.342 -0.411 RESID 65 (N): H 8.599 8.599 7.883 0.716 RESID 66 (L): N 125.667 125.667 122.616 3.051 RESID 66 (L): HA 4.282 4.282 4.224 0.058 RESID 66 (L): CA 56.524 56.524 57.991 -1.467 RESID 66 (L): CB 44.040 44.040 41.837 2.203 RESID 66 (L): H 9.476 9.476 8.950 0.526 RESID 67 (L): N 113.902 113.902 116.469 -2.567 RESID 67 (L): HA 4.409 4.409 4.443 -0.034 RESID 67 (L): CA 56.196 56.196 57.049 -0.853 RESID 67 (L): CB 42.199 42.199 41.965 0.234 RESID 67 (L): H 7.632 7.632 8.031 -0.399 RESID 68 (Y): N 118.205 118.205 118.089 0.116 RESID 68 (Y): HA 4.439 4.439 4.584 -0.145 RESID 68 (Y): CA 59.687 59.687 58.166 1.521 RESID 68 (Y): CB 39.234 39.234 39.930 -0.696 RESID 68 (Y): H 7.273 7.273 8.385 -1.112 RESID 69 (N): N 112.856 112.856 118.740 -5.884 RESID 69 (N): HA 4.672 4.672 4.350 0.322 RESID 69 (N): CA 52.161 52.161 56.239 -4.078 RESID 69 (N): CB 38.723 38.723 39.116 -0.393 RESID 69 (N): H 7.522 7.522 8.115 -0.593 RESID 70 (G): N 104.336 104.336 104.656 -0.320 RESID 70 (G): CA 46.230 46.230 45.360 0.870 RESID 70 (G): H 7.333 7.333 7.904 -0.571 RESID 71 (T): N 115.586 115.586 117.218 -1.632 RESID 71 (T): HA 3.955 3.955 4.107 -0.152 RESID 71 (T): CA 66.395 66.395 63.490 2.905 RESID 71 (T): CB 68.565 68.565 69.175 -0.610 RESID 71 (T): H 7.985 7.985 7.997 -0.012 RESID 72 (A): N 117.985 117.985 125.154 -7.169 RESID 72 (A): HA 5.192 5.192 4.620 0.572 RESID 72 (A): CA 49.762 49.762 52.565 -2.803 RESID 72 (A): CB 23.334 23.334 19.684 3.650 RESID 72 (A): H 7.621 7.621 7.977 -0.356 RESID 73 (K): N 115.606 115.606 125.058 -9.452 RESID 73 (K): HA 4.664 4.664 4.851 -0.187 RESID 73 (K): CA 55.293 55.293 55.760 -0.467 RESID 73 (K): CB 36.902 36.902 36.359 0.543 RESID 73 (K): H 8.527 8.527 8.133 0.394 RESID 74 (M): N 125.163 125.163 120.199 4.964 RESID 74 (M): HA 4.803 4.803 4.991 -0.188 RESID 74 (M): CA 55.137 55.137 56.070 -0.933 RESID 74 (M): CB 32.012 32.012 34.304 -2.292 RESID 74 (M): H 8.980 8.980 8.587 0.393 RESID 75 (F): N 120.436 120.436 116.256 4.180 RESID 75 (F): HA 4.858 4.858 4.938 -0.080 RESID 75 (F): CA 56.473 56.473 57.278 -0.805 RESID 75 (F): CB 41.018 41.018 39.959 1.059 RESID 75 (F): H 8.042 8.042 8.482 -0.440 RESID 76 (K): N 121.509 121.509 121.720 -0.211 RESID 76 (K): HA 4.217 4.217 4.387 -0.170 RESID 76 (K): CA 56.856 56.856 56.054 0.802 RESID 76 (K): CB 35.568 35.568 34.426 1.142 RESID 76 (K): H 6.939 6.939 7.713 -0.774 RESID 77 (S): N 116.975 116.975 120.100 -3.125 RESID 77 (S): HA 5.264 5.264 4.938 0.326 RESID 77 (S): CA 56.777 56.777 57.851 -1.074 RESID 77 (S): CB 65.133 65.133 64.571 0.562 RESID 77 (S): H 8.213 8.213 8.500 -0.287 RESID 78 (D): N 124.581 124.581 125.340 -0.759 RESID 78 (D): HA 5.153 5.153 4.958 0.195 RESID 78 (D): CA 53.149 53.149 52.772 0.377 RESID 78 (D): CB 44.246 44.246 44.307 -0.061 RESID 78 (D): H 9.438 9.438 8.369 1.069 RESID 79 (A): N 125.561 125.561 120.635 4.926 RESID 79 (A): HA 3.756 3.756 4.653 -0.897 RESID 79 (A): CA 52.943 52.943 50.787 2.156 RESID 79 (A): CB 19.678 19.678 21.601 -1.923 RESID 79 (A): H 8.612 8.612 8.213 0.399 RESID 80 (I): N 122.366 122.366 120.761 1.605 RESID 80 (I): HA 3.892 3.892 4.310 -0.418 RESID 80 (I): CA 60.473 60.473 60.532 -0.059 RESID 80 (I): CB 38.791 38.791 40.260 -1.469 RESID 80 (I): H 8.170 8.170 7.799 0.371 RESID 81 (L): N 125.532 125.532 126.896 -1.364 RESID 81 (L): HA 4.740 4.740 5.079 -0.339 RESID 81 (L): CA 53.904 53.904 53.750 0.154 RESID 81 (L): CB 43.881 43.881 42.854 1.027 RESID 81 (L): H 8.322 8.322 8.401 -0.079 RESID 82 (G): N 108.372 108.372 109.594 -1.222 RESID 82 (G): CA 43.830 43.830 43.836 -0.006 RESID 82 (G): H 8.841 8.841 8.572 0.269 RESID 83 (Q): N 120.869 120.869 118.571 2.298 RESID 83 (Q): HA 4.010 4.010 4.145 -0.135 RESID 83 (Q): CA 57.694 57.694 56.993 0.701 RESID 83 (Q): CB 28.845 28.845 27.972 0.873 RESID 83 (Q): H 8.607 8.607 8.686 -0.079 RESID 84 (N): N 115.867 115.867 115.426 0.441 RESID 84 (N): HA 4.389 4.389 4.853 -0.464 RESID 84 (N): CA 54.010 54.010 52.475 1.535 RESID 84 (N): CB 37.554 37.554 38.759 -1.205 RESID 84 (N): H 8.693 8.693 7.689 1.004 RESID 85 (K): N 108.635 108.635 116.136 -7.501 RESID 85 (K): HA 3.503 3.503 3.901 -0.398 RESID 85 (K): CA 58.260 58.260 57.539 0.721 RESID 85 (K): CB 29.406 29.406 30.278 -0.872 RESID 85 (K): H 8.056 8.056 8.301 -0.245 RESID 86 (V): N 116.401 116.401 119.957 -3.556 RESID 86 (V): HA 3.961 3.961 4.043 -0.082 RESID 86 (V): CA 61.851 61.851 61.975 -0.124 RESID 86 (V): CB 33.329 33.329 33.325 0.004 RESID 86 (V): H 6.867 6.867 7.308 -0.441 RESID 87 (V): N 125.522 125.522 127.361 -1.839 RESID 87 (V): HA 3.881 3.881 4.034 -0.153 RESID 87 (V): CA 64.044 64.044 62.124 1.920 RESID 87 (V): CB 31.751 31.751 29.636 2.115 RESID 87 (V): H 8.340 8.340 8.301 0.039 RESID 88 (I): N 120.175 120.175 117.446 2.729 RESID 88 (I): HA 4.417 4.417 4.023 0.394 RESID 88 (I): CA 61.068 61.068 62.234 -1.166 RESID 88 (I): CB 39.827 39.827 38.441 1.386 RESID 88 (I): H 8.441 8.441 7.592 0.849 RESID 89 (G): N 108.028 108.028 104.738 3.290 RESID 89 (G): CA 46.084 46.084 44.801 1.283 RESID 89 (G): H 7.237 7.237 6.931 0.306 RESID 90 (W): N 115.373 115.373 117.751 -2.378 RESID 90 (W): HA 5.214 5.214 4.864 0.350 RESID 90 (W): CA 57.922 57.922 55.875 2.047 RESID 90 (W): CB 35.848 35.848 33.521 2.327 RESID 90 (W): H 9.234 9.234 7.975 1.259 RESID 91 (D): N 121.465 121.465 122.368 -0.903 RESID 91 (D): HA 5.721 5.721 4.540 1.181 RESID 91 (D): CA 54.299 54.299 53.262 1.037 RESID 91 (D): CB 42.900 42.900 40.788 2.111 RESID 91 (D): H 9.127 9.127 8.642 0.485 RESID 92 (K): N 120.982 120.982 125.037 -4.055 RESID 92 (K): HA 4.849 4.849 4.291 0.558 RESID 92 (K): CA 55.367 55.367 55.194 0.173 RESID 92 (K): CB 37.035 37.035 32.489 4.546 RESID 92 (K): H 9.374 9.374 8.020 1.354 RESID 93 (Y): N 118.204 118.204 123.245 -5.041 RESID 93 (Y): HA 5.279 5.279 5.074 0.205 RESID 93 (Y): CA 55.940 55.940 56.631 -0.691 RESID 93 (Y): CB 39.898 39.898 40.279 -0.381 RESID 93 (Y): H 7.840 7.840 7.466 0.374 RESID 94 (F): N 117.039 117.039 118.512 -1.473 RESID 94 (F): HA 5.810 5.810 5.171 0.639 RESID 94 (F): CA 56.340 56.340 57.053 -0.713 RESID 94 (F): CB 43.479 43.479 44.357 -0.878 RESID 94 (F): H 9.448 9.448 8.321 1.127 RESID 95 (E): N 122.322 122.322 122.964 -0.642 RESID 95 (E): HA 4.855 4.855 5.387 -0.532 RESID 95 (E): CA 54.866 54.866 55.256 -0.390 RESID 95 (E): CB 33.890 33.890 31.396 2.494 RESID 95 (E): H 9.395 9.395 9.394 0.001 RESID 96 (I): N 124.779 124.779 125.732 -0.953 RESID 96 (I): HA 4.629 4.629 4.465 0.164 RESID 96 (I): CA 58.571 58.571 58.923 -0.352 RESID 96 (I): CB 44.206 44.206 38.372 5.834 RESID 96 (I): H 9.298 9.298 8.599 0.699 RESID 97 (P): HA 4.554 4.554 4.385 0.169 RESID 97 (P): CA 63.286 63.286 63.254 0.032 RESID 97 (P): CB 31.647 31.647 32.424 -0.777 RESID 98 (M): N 124.284 124.284 118.094 6.190 RESID 98 (M): HA 3.785 3.785 4.623 -0.838 RESID 98 (M): CA 60.531 60.531 56.209 4.322 RESID 98 (M): CB 33.260 33.260 33.194 0.066 RESID 98 (M): H 8.441 8.441 8.109 0.332 RESID 99 (D): N 113.716 113.716 116.606 -2.890 RESID 99 (D): HA 4.476 4.476 4.703 -0.227 RESID 99 (D): CA 55.636 55.636 54.416 1.220 RESID 99 (D): CB 40.444 40.444 41.346 -0.902 RESID 99 (D): H 8.722 8.722 8.154 0.568 RESID 100 (A): N 117.791 117.791 120.881 -3.090 RESID 100 (A): HA 4.403 4.403 4.516 -0.113 RESID 100 (A): CA 52.322 52.322 52.132 0.190 RESID 100 (A): CB 20.921 20.921 20.774 0.147 RESID 100 (A): H 7.428 7.428 7.957 -0.529 RESID 101 (L): N 117.260 117.260 117.974 -0.714 RESID 101 (L): HA 4.441 4.441 4.441 0.000 RESID 101 (L): CA 54.372 54.372 53.108 1.264 RESID 101 (L): CB 43.464 43.464 43.222 0.242 RESID 101 (L): H 7.063 7.063 7.622 -0.559 RESID 102 (Q): N 118.762 118.762 119.989 -1.227 RESID 102 (Q): HA 3.831 3.831 3.927 -0.096 RESID 102 (Q): CA 58.069 58.069 58.442 -0.373 RESID 102 (Q): CB 30.266 30.266 29.169 1.097 RESID 102 (Q): H 9.006 9.006 8.331 0.675 RESID 103 (D): N 115.635 115.635 114.739 0.896 RESID 103 (D): HA 4.389 4.389 4.647 -0.258 RESID 103 (D): CA 52.518 52.518 52.807 -0.289 RESID 103 (D): CB 41.524 41.524 42.853 -1.329 RESID 103 (D): H 7.915 7.915 7.951 -0.036 RESID 104 (N): N 116.584 116.584 120.199 -3.615 RESID 104 (N): HA 4.268 4.268 3.988 0.280 RESID 104 (N): CA 51.699 51.699 53.156 -1.457 RESID 104 (N): CB 35.783 35.783 36.737 -0.954 RESID 104 (N): H 7.930 7.930 8.450 -0.520 RESID 105 (S): N 113.212 113.212 114.022 -0.810 RESID 105 (S): HA 5.201 5.201 4.845 0.356 RESID 105 (S): CA 57.800 57.800 57.197 0.604 RESID 105 (S): CB 66.764 66.764 66.750 0.014 RESID 105 (S): H 7.787 7.787 8.049 -0.262 RESID 106 (I): N 116.188 116.188 122.104 -5.916 RESID 106 (I): HA 4.929 4.929 4.538 0.391 RESID 106 (I): CA 57.011 57.011 59.097 -2.086 RESID 106 (I): CB 42.277 42.277 41.199 1.078 RESID 106 (I): H 8.896 8.896 8.875 0.021 RESID 107 (Q): N 122.090 122.090 123.974 -1.884 RESID 107 (Q): HA 4.264 4.264 4.550 -0.286 RESID 107 (Q): CA 55.521 55.521 55.556 -0.035 RESID 107 (Q): CB 33.421 33.421 32.196 1.225 RESID 107 (Q): H 7.300 7.300 8.390 -1.090 RESID 108 (I): N 125.164 125.164 124.799 0.365 RESID 108 (I): HA 4.322 4.322 4.656 -0.334 RESID 108 (I): CA 60.122 60.122 59.957 0.165 RESID 108 (I): CB 41.073 41.073 41.588 -0.515 RESID 108 (I): H 8.609 8.609 8.773 -0.164 RESID 109 (K): N 122.025 122.025 120.894 1.131 RESID 109 (K): HA 5.194 5.194 5.097 0.097 RESID 109 (K): CA 54.037 54.037 55.075 -1.038 RESID 109 (K): CB 36.354 36.354 36.421 -0.067 RESID 109 (K): H 8.217 8.217 8.594 -0.377 RESID 110 (A): N 120.594 120.594 123.342 -2.748 RESID 110 (A): HA 5.240 5.240 4.536 0.704 RESID 110 (A): CA 51.612 51.612 50.523 1.089 RESID 110 (A): CB 23.576 23.576 23.085 0.491 RESID 110 (A): H 8.799 8.799 8.815 -0.016 RESID 111 (L): N 121.646 121.646 121.366 0.280 RESID 111 (L): HA 3.512 3.512 3.888 -0.376 RESID 111 (L): CA 55.346 55.346 54.571 0.775 RESID 111 (L): CB 45.286 45.286 42.764 2.522 RESID 111 (L): H 8.338 8.338 7.612 0.726 RESID 112 (S): N 120.259 120.259 121.100 -0.841 RESID 112 (S): HA 4.696 4.696 4.249 0.447 RESID 112 (S): CA 57.812 57.812 60.366 -2.554 RESID 112 (S): CB 63.515 63.515 64.147 -0.632 RESID 112 (S): H 8.781 8.781 8.823 -0.042 RESID 113 (S): N 111.196 111.196 113.961 -2.765 RESID 113 (S): HA 4.376 4.376 4.587 -0.211 RESID 113 (S): CA 57.787 57.787 58.777 -0.990 RESID 113 (S): CB 64.507 64.507 64.138 0.369 RESID 113 (S): H 7.714 7.714 7.556 0.158 RESID 114 (G): N 109.379 109.379 110.662 -1.283 RESID 114 (G): CA 47.633 47.633 46.453 1.180 RESID 114 (G): H 8.604 8.604 8.672 -0.068 RESID 115 (T): N 114.961 114.961 112.809 2.152 RESID 115 (T): HA 4.197 4.197 4.505 -0.308 RESID 115 (T): CA 60.982 60.982 62.036 -1.054 RESID 115 (T): CB 69.092 69.092 69.736 -0.644 RESID 115 (T): H 8.563 8.563 8.034 0.529 RESID 116 (T): N 118.347 118.347 119.490 -1.143 RESID 116 (T): HA 4.291 4.291 4.692 -0.401 RESID 116 (T): CA 63.325 63.325 62.111 1.214 RESID 116 (T): CB 70.133 70.133 70.669 -0.536 RESID 116 (T): H 8.165 8.165 7.911 0.254 RESID 117 (F): N 124.654 124.654 127.716 -3.062 RESID 117 (F): HA 4.750 4.750 4.804 -0.054 RESID 117 (F): CA 57.862 57.862 57.252 0.610 RESID 117 (F): CB 41.858 41.858 40.992 0.866 RESID 117 (F): H 8.743 8.743 8.938 -0.195 RESID 118 (V): N 120.346 120.346 126.777 -6.431 RESID 118 (V): HA 4.172 4.172 4.276 -0.103 RESID 118 (V): CA 61.661 61.661 61.666 -0.005 RESID 118 (V): CB 33.699 33.699 32.828 0.871 RESID 118 (V): H 8.982 8.982 8.797 0.185 RESID 119 (Y): N 122.700 122.700 124.888 -2.188 RESID 119 (Y): HA 4.816 4.816 4.715 0.101 RESID 119 (Y): CA 57.229 57.229 56.612 0.617 RESID 119 (Y): CB 41.474 41.474 40.057 1.417 RESID 119 (Y): H 8.596 8.596 8.640 -0.044 RESID 120 (S): N 115.100 115.100 118.824 -3.724 RESID 120 (S): HA 4.787 4.787 4.485 0.302 RESID 120 (S): CA 58.372 58.372 57.987 0.385 RESID 120 (S): CB 65.952 65.952 64.652 1.300 RESID 120 (S): H 8.896 8.896 8.664 0.232 RESID 121 (Q): N 120.667 120.667 121.573 -0.906 RESID 121 (Q): HA 4.477 4.477 4.363 0.114 RESID 121 (Q): CA 55.807 55.807 56.262 -0.455 RESID 121 (Q): CB 29.004 29.004 29.318 -0.314 RESID 121 (Q): H 9.890 9.890 8.470 1.420 RESID 122 (K): N 124.483 124.483 121.575 2.908 RESID 122 (K): HA 4.689 4.689 4.814 -0.125 RESID 122 (K): CA 55.656 55.656 56.158 -0.502 RESID 122 (K): CB 33.583 33.583 33.820 -0.237 RESID 122 (K): H 8.490 8.490 8.331 0.159 RESID 123 (I): N 125.688 125.688 124.321 1.367 RESID 123 (I): HA 4.537 4.537 4.607 -0.070 RESID 123 (I): CA 57.407 57.407 59.190 -1.783 RESID 123 (I): CB 38.308 38.308 39.286 -0.978 RESID 123 (I): H 8.619 8.619 8.227 0.392 RESID 124 (D): N 126.406 126.406 128.332 -1.926 RESID 124 (D): HA 4.981 4.981 4.718 0.263 RESID 124 (D): CA 54.125 54.125 56.352 -2.227 RESID 124 (D): CB 43.230 43.230 42.708 0.522 RESID 124 (D): H 8.478 8.478 8.296 0.182 RESID 125 (F): N 114.803 114.803 118.978 -4.175 RESID 125 (F): HA 5.054 5.054 4.998 0.056 RESID 125 (F): CA 55.698 55.698 56.092 -0.394 RESID 125 (F): CB 42.598 42.598 41.542 1.056 RESID 125 (F): H 7.887 7.887 8.372 -0.485 RESID 126 (E): N 118.039 118.039 119.371 -1.332 RESID 126 (E): HA 4.607 4.607 4.569 0.038 RESID 126 (E): CA 54.591 54.591 55.385 -0.793 RESID 126 (E): CB 33.121 33.121 32.560 0.561 RESID 126 (E): H 9.213 9.213 8.837 0.376 RESID 127 (R): N 119.397 119.397 122.892 -3.495 RESID 127 (R): HA 4.955 4.955 4.602 0.353 RESID 127 (R): CA 55.330 55.330 54.571 0.759 RESID 127 (R): CB 34.180 34.180 29.149 5.030 RESID 127 (R): H 8.413 8.413 8.805 -0.392 N HA C CA CB H RESID 3 (E): -1.423 0.133 ----- 0.239 0.292 0.086 RESID 4 (A): -1.714 -0.327 ----- 0.421 0.687 -0.251 RESID 5 (L): -3.300 0.050 ----- 0.229 2.064 -0.540 RESID 6 (P): ----- -0.517 ----- 1.133 0.213 ----- RESID 7 (L): -3.003 0.131 ----- 0.652 3.092 -0.129 RESID 8 (Y): -3.886 0.195 ----- -0.399 0.154 0.189 RESID 9 (Y): 2.719 -0.206 ----- 0.726 0.242 -0.557 RESID 10 (L): -0.744 0.346 ----- 0.493 1.782 -0.404 RESID 11 (Q): -2.724 -0.163 ----- -0.174 1.271 0.557 RESID 12 (I): 2.585 0.457 ----- 1.175 1.081 1.348 RESID 13 (T): 8.324 0.740 ----- -3.603 1.420 0.872 RESID 14 (G): 3.071 ----- ----- 1.311 ----- -0.137 RESID 15 (I): 1.589 0.343 ----- 0.040 2.091 0.377 RESID 16 (T): -1.580 -0.398 ----- 0.165 -2.636 -0.072 RESID 17 (S): -2.550 1.305 ----- 1.271 0.739 0.629 RESID 18 (D): -2.200 -0.858 ----- 0.375 -1.157 1.192 RESID 19 (G): 3.132 ----- ----- 1.757 ----- 0.455 RESID 20 (N): 0.807 -0.191 ----- 0.112 -2.999 -0.699 RESID 21 (D): -1.778 -0.393 ----- 0.604 -0.425 -0.405 RESID 22 (F): -5.905 -0.541 ----- 0.711 0.199 -0.651 RESID 23 (A): -3.911 0.214 ----- -0.130 0.460 -0.817 RESID 24 (W): 5.984 -0.557 ----- 0.757 -0.069 0.622 RESID 25 (D): 5.715 0.889 ----- -1.929 1.498 0.868 RESID 26 (N): 3.160 -0.160 ----- 0.869 -0.213 0.188 RESID 27 (L): -5.954 0.571 ----- -1.740 2.805 -0.998 RESID 28 (T): -3.572 0.333 ----- -0.879 1.303 0.323 RESID 29 (S): -2.484 -0.141 ----- 0.459 0.231 0.004 RESID 30 (S): -1.334 -0.502 ----- 1.064 -0.295 0.066 RESID 31 (Q): 0.610 0.211 ----- -0.775 1.179 -0.399 RESID 32 (T): -0.805 -0.131 ----- 0.523 -0.724 -0.218 RESID 33 (K): -0.649 0.339 ----- -1.119 -0.875 -0.024 RESID 34 (A): 3.819 -0.279 ----- -0.233 -0.874 0.276 RESID 35 (P): ----- -0.105 ----- 1.014 0.473 ----- RESID 36 (N): 0.439 0.249 ----- -0.437 0.658 0.642 RESID 37 (V): 0.930 -0.304 ----- 0.937 0.170 -0.105 RESID 38 (L): -3.388 0.029 ----- -0.782 1.661 0.224 RESID 39 (K): -1.534 0.191 ----- -0.588 0.088 -0.609 RESID 40 (G): 0.849 ----- ----- -0.212 ----- 0.875 RESID 41 (N): 0.310 0.339 ----- 1.492 2.149 0.669 RESID 42 (K): 2.713 0.306 ----- 0.869 3.249 1.565 RESID 43 (L): 0.157 -0.007 ----- 0.068 0.987 0.057 RESID 44 (Y): -2.809 0.255 ----- 0.535 1.334 -0.507 RESID 45 (V): -5.643 0.444 ----- -1.116 1.801 0.489 RESID 46 (K): 1.650 0.558 ----- -0.088 2.856 0.104 RESID 47 (A): 3.110 0.940 ----- -1.376 4.782 1.613 RESID 48 (R): -3.611 1.132 ----- -0.215 2.449 1.219 RESID 49 (F): -1.967 -0.173 ----- -1.171 1.208 1.539 RESID 50 (M): -5.609 0.166 ----- 0.902 0.648 -0.331 RESID 51 (G): -0.825 ----- ----- 0.331 ----- -0.458 RESID 52 (Y): -5.392 0.069 ----- -1.867 1.213 -0.128 RESID 53 (T): -2.430 0.254 ----- -2.244 -0.240 -0.755 RESID 54 (K): -0.336 0.177 ----- -0.524 1.324 0.225 RESID 55 (L): -0.502 -0.029 ----- 3.036 6.111 0.077 RESID 56 (T): 6.341 0.537 ----- -1.039 -0.284 0.288 RESID 57 (V): 0.755 -0.319 ----- 0.316 -0.817 0.397 RESID 58 (I): 0.733 -0.421 ----- 0.969 1.296 -1.352 RESID 59 (T): 4.913 0.157 ----- -0.364 0.076 0.037 RESID 60 (G): 3.581 ----- ----- -1.163 ----- 1.165 RESID 61 (K): -4.363 -0.271 ----- 0.210 0.472 -0.060 RESID 62 (D): -0.495 -0.347 ----- 1.485 -0.487 0.519 RESID 63 (G): -3.107 ----- ----- 0.350 ----- -0.026 RESID 64 (K): -0.173 -0.169 ----- 1.119 0.773 -0.507 RESID 65 (N): -0.740 0.210 ----- -1.315 -0.411 0.716 RESID 66 (L): 3.051 0.058 ----- -1.467 2.203 0.526 RESID 67 (L): -2.567 -0.034 ----- -0.853 0.234 -0.399 RESID 68 (Y): 0.116 -0.145 ----- 1.521 -0.696 -1.112 RESID 69 (N): -5.884 0.322 ----- -4.078 -0.393 -0.593 RESID 70 (G): -0.320 ----- ----- 0.870 ----- -0.571 RESID 71 (T): -1.632 -0.152 ----- 2.905 -0.610 -0.012 RESID 72 (A): -7.169 0.572 ----- -2.803 3.650 -0.356 RESID 73 (K): -9.452 -0.187 ----- -0.467 0.543 0.394 RESID 74 (M): 4.964 -0.188 ----- -0.933 -2.292 0.393 RESID 75 (F): 4.180 -0.080 ----- -0.805 1.059 -0.440 RESID 76 (K): -0.211 -0.170 ----- 0.802 1.142 -0.774 RESID 77 (S): -3.125 0.326 ----- -1.074 0.562 -0.287 RESID 78 (D): -0.759 0.195 ----- 0.377 -0.061 1.069 RESID 79 (A): 4.926 -0.897 ----- 2.156 -1.923 0.399 RESID 80 (I): 1.605 -0.418 ----- -0.059 -1.469 0.371 RESID 81 (L): -1.364 -0.339 ----- 0.154 1.027 -0.079 RESID 82 (G): -1.222 ----- ----- -0.006 ----- 0.269 RESID 83 (Q): 2.298 -0.135 ----- 0.701 0.873 -0.079 RESID 84 (N): 0.441 -0.464 ----- 1.535 -1.205 1.004 RESID 85 (K): -7.501 -0.398 ----- 0.721 -0.872 -0.245 RESID 86 (V): -3.556 -0.082 ----- -0.124 0.004 -0.441 RESID 87 (V): -1.839 -0.153 ----- 1.920 2.115 0.039 RESID 88 (I): 2.729 0.394 ----- -1.166 1.386 0.849 RESID 89 (G): 3.290 ----- ----- 1.283 ----- 0.306 RESID 90 (W): -2.378 0.350 ----- 2.047 2.327 1.259 RESID 91 (D): -0.903 1.181 ----- 1.037 2.111 0.485 RESID 92 (K): -4.055 0.558 ----- 0.173 4.546 1.354 RESID 93 (Y): -5.041 0.205 ----- -0.691 -0.381 0.374 RESID 94 (F): -1.473 0.639 ----- -0.713 -0.878 1.127 RESID 95 (E): -0.642 -0.532 ----- -0.390 2.494 0.001 RESID 96 (I): -0.953 0.164 ----- -0.352 5.834 0.699 RESID 97 (P): ----- 0.169 ----- 0.032 -0.777 ----- RESID 98 (M): 6.190 -0.838 ----- 4.322 0.066 0.332 RESID 99 (D): -2.890 -0.227 ----- 1.220 -0.902 0.568 RESID 100 (A): -3.090 -0.113 ----- 0.190 0.147 -0.529 RESID 101 (L): -0.714 0.000 ----- 1.264 0.242 -0.559 RESID 102 (Q): -1.227 -0.096 ----- -0.373 1.097 0.675 RESID 103 (D): 0.896 -0.258 ----- -0.289 -1.329 -0.036 RESID 104 (N): -3.615 0.280 ----- -1.457 -0.954 -0.520 RESID 105 (S): -0.810 0.356 ----- 0.604 0.014 -0.262 RESID 106 (I): -5.916 0.391 ----- -2.086 1.078 0.021 RESID 107 (Q): -1.884 -0.286 ----- -0.035 1.225 -1.090 RESID 108 (I): 0.365 -0.334 ----- 0.165 -0.515 -0.164 RESID 109 (K): 1.131 0.097 ----- -1.038 -0.067 -0.377 RESID 110 (A): -2.748 0.704 ----- 1.089 0.491 -0.016 RESID 111 (L): 0.280 -0.376 ----- 0.775 2.522 0.726 RESID 112 (S): -0.841 0.447 ----- -2.554 -0.632 -0.042 RESID 113 (S): -2.765 -0.211 ----- -0.990 0.369 0.158 RESID 114 (G): -1.283 ----- ----- 1.180 ----- -0.068 RESID 115 (T): 2.152 -0.308 ----- -1.054 -0.644 0.529 RESID 116 (T): -1.143 -0.401 ----- 1.214 -0.536 0.254 RESID 117 (F): -3.062 -0.054 ----- 0.610 0.866 -0.195 RESID 118 (V): -6.431 -0.103 ----- -0.005 0.871 0.185 RESID 119 (Y): -2.188 0.101 ----- 0.617 1.417 -0.044 RESID 120 (S): -3.724 0.302 ----- 0.385 1.300 0.232 RESID 121 (Q): -0.906 0.114 ----- -0.455 -0.314 1.420 RESID 122 (K): 2.908 -0.125 ----- -0.502 -0.237 0.159 RESID 123 (I): 1.367 -0.070 ----- -1.783 -0.978 0.392 RESID 124 (D): -1.926 0.263 ----- -2.227 0.522 0.182 RESID 125 (F): -4.175 0.056 ----- -0.394 1.056 -0.485 RESID 126 (E): -1.332 0.038 ----- -0.793 0.561 0.376 RESID 127 (R): -3.495 0.353 ----- 0.759 5.030 -0.392 DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 122 Average Difference: 0.818 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 116 Average Difference: -0.047 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 126 Average Difference: -0.034 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.698 ppm Count: 116 Average Difference: -0.685 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 122 Average Difference: -0.134 +/- 0.608 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 5.303 -1.078 RESID 2 (A): CA 53.090 53.090 52.652 0.438 RESID 2 (A): CB 19.515 19.515 20.797 -1.282 RESID 3 (E): N 118.137 118.137 120.078 -1.941 RESID 3 (E): HA 4.145 4.145 4.077 0.068 RESID 3 (E): CA 56.998 56.998 56.352 0.646 RESID 3 (E): CB 30.255 30.255 29.477 0.778 RESID 3 (E): H 8.544 8.544 8.557 -0.013 RESID 4 (A): N 122.826 122.826 120.842 1.984 RESID 4 (A): HA 4.322 4.322 4.180 0.142 RESID 4 (A): CA 52.088 52.088 52.866 -0.778 RESID 4 (A): CB 19.640 19.640 18.490 1.150 RESID 4 (A): H 7.966 7.966 8.385 -0.419 RESID 5 (L): N 121.880 121.880 120.355 1.525 RESID 5 (L): HA 4.640 4.640 4.381 0.259 RESID 5 (L): CA 53.103 53.103 53.468 -0.365 RESID 5 (L): CB 42.954 42.954 42.424 0.530 RESID 5 (L): H 7.974 7.974 8.094 -0.120 RESID 6 (P): HA 4.260 4.260 4.716 -0.456 RESID 6 (P): CA 63.103 63.103 61.960 1.143 RESID 6 (P): CB 32.731 32.731 32.324 0.407 RESID 7 (L): N 119.980 119.980 123.748 -3.768 RESID 7 (L): HA 4.277 4.277 4.160 0.117 RESID 7 (L): CA 56.196 56.196 55.581 0.615 RESID 7 (L): CB 44.044 44.044 41.292 2.752 RESID 7 (L): H 7.929 7.929 8.384 -0.455 RESID 8 (Y): N 119.529 119.529 123.699 -4.170 RESID 8 (Y): HA 4.970 4.970 4.777 0.193 RESID 8 (Y): CA 55.908 55.908 55.948 -0.040 RESID 8 (Y): CB 39.005 39.005 38.340 0.665 RESID 8 (Y): H 8.357 8.357 8.238 0.119 RESID 9 (Y): N 122.356 122.356 118.805 3.551 RESID 9 (Y): HA 4.432 4.432 4.597 -0.165 RESID 9 (Y): CA 58.389 58.389 58.074 0.315 RESID 9 (Y): CB 42.339 42.339 41.527 0.812 RESID 9 (Y): H 7.075 7.075 7.543 -0.468 RESID 10 (L): N 128.807 128.807 126.759 2.048 RESID 10 (L): HA 4.961 4.961 4.753 0.208 RESID 10 (L): CA 54.047 54.047 53.730 0.317 RESID 10 (L): CB 45.521 45.521 44.882 0.639 RESID 10 (L): H 7.798 7.798 7.980 -0.182 RESID 11 (Q): N 121.025 121.025 122.210 -1.185 RESID 11 (Q): HA 4.416 4.416 4.718 -0.302 RESID 11 (Q): CA 54.289 54.289 54.743 -0.454 RESID 11 (Q): CB 34.098 34.098 32.892 1.206 RESID 11 (Q): H 8.008 8.008 7.880 0.128 RESID 12 (I): N 125.160 125.160 124.039 1.121 RESID 12 (I): HA 4.249 4.249 3.728 0.521 RESID 12 (I): CA 63.553 63.553 63.756 -0.203 RESID 12 (I): CB 38.447 38.447 37.171 1.276 RESID 12 (I): H 9.732 9.732 8.685 1.047 RESID 13 (T): N 117.703 117.703 107.793 9.910 RESID 13 (T): HA 4.701 4.701 3.912 0.789 RESID 13 (T): CA 61.698 61.698 64.918 -3.220 RESID 13 (T): CB 69.497 69.497 67.577 1.920 RESID 13 (T): H 9.296 9.296 8.316 0.980 RESID 14 (G): N 110.292 110.292 108.582 1.710 RESID 14 (G): CA 46.544 46.544 44.032 2.511 RESID 14 (G): H 7.996 7.996 8.042 -0.046 RESID 15 (I): N 120.779 120.779 120.359 0.420 RESID 15 (I): HA 5.676 5.676 5.365 0.311 RESID 15 (I): CA 60.444 60.444 60.510 -0.066 RESID 15 (I): CB 44.301 44.301 42.345 1.956 RESID 15 (I): H 9.027 9.027 8.911 0.116 RESID 16 (T): N 117.111 117.111 118.119 -1.008 RESID 16 (T): HA 4.127 4.127 4.592 -0.465 RESID 16 (T): CA 60.966 60.966 60.589 0.377 RESID 16 (T): CB 67.596 67.596 69.707 -2.111 RESID 16 (T): H 8.638 8.638 9.127 -0.489 RESID 17 (S): N 111.373 111.373 113.484 -2.111 RESID 17 (S): HA 5.502 5.502 4.762 0.740 RESID 17 (S): CA 57.321 57.321 56.989 0.333 RESID 17 (S): CB 66.997 66.997 65.902 1.095 RESID 17 (S): H 8.606 8.606 8.012 0.594 RESID 18 (D): N 119.183 119.183 122.896 -3.713 RESID 18 (D): HA 3.403 3.403 4.168 -0.765 RESID 18 (D): CA 56.382 56.382 56.318 0.064 RESID 18 (D): CB 39.421 39.421 40.975 -1.554 RESID 18 (D): H 9.272 9.272 7.865 1.407 RESID 19 (G): N 108.000 108.000 106.934 1.066 RESID 19 (G): CA 46.455 46.455 45.192 1.263 RESID 19 (G): H 7.880 7.880 7.889 -0.009 RESID 20 (N): N 120.069 120.069 119.884 0.185 RESID 20 (N): HA 4.619 4.619 4.778 -0.159 RESID 20 (N): CA 52.236 52.236 52.995 -0.759 RESID 20 (N): CB 36.085 36.085 40.441 -4.356 RESID 20 (N): H 6.957 6.957 8.313 -1.356 RESID 21 (D): N 117.270 117.270 120.794 -3.524 RESID 21 (D): HA 4.108 4.108 4.466 -0.358 RESID 21 (D): CA 55.822 55.822 55.822 0.000 RESID 21 (D): CB 39.251 39.251 39.508 -0.257 RESID 21 (D): H 7.859 7.859 7.807 0.052 RESID 22 (F): N 105.457 105.457 111.657 -6.200 RESID 22 (F): HA 3.230 3.230 3.733 -0.503 RESID 22 (F): CA 59.664 59.664 58.901 0.763 RESID 22 (F): CB 36.228 36.228 35.832 0.396 RESID 22 (F): H 6.915 6.915 7.579 -0.664 RESID 23 (A): N 118.515 118.515 122.067 -3.552 RESID 23 (A): HA 4.434 4.434 4.169 0.265 RESID 23 (A): CA 51.650 51.650 52.089 -0.439 RESID 23 (A): CB 17.963 17.963 17.628 0.335 RESID 23 (A): H 6.692 6.692 7.632 -0.940 RESID 24 (W): N 129.573 129.573 125.035 4.538 RESID 24 (W): HA 3.946 3.946 4.528 -0.582 RESID 24 (W): CA 59.969 59.969 59.399 0.570 RESID 24 (W): CB 29.788 29.788 29.720 0.068 RESID 24 (W): H 8.660 8.660 8.092 0.568 RESID 25 (D): N 122.318 122.318 116.400 5.918 RESID 25 (D): HA 5.139 5.139 4.214 0.925 RESID 25 (D): CA 54.279 54.279 56.107 -1.828 RESID 25 (D): CB 42.699 42.699 41.202 1.497 RESID 25 (D): H 9.024 9.024 8.144 0.880 RESID 26 (N): N 121.192 121.192 117.307 3.885 RESID 26 (N): HA 5.113 5.113 5.009 0.104 RESID 26 (N): CA 53.635 53.635 52.645 0.990 RESID 26 (N): CB 39.832 39.832 40.158 -0.326 RESID 26 (N): H 8.724 8.724 8.439 0.285 RESID 27 (L): N 120.887 120.887 127.099 -6.212 RESID 27 (L): HA 4.965 4.965 4.491 0.474 RESID 27 (L): CA 53.516 53.516 54.792 -1.276 RESID 27 (L): CB 45.143 45.143 42.298 2.845 RESID 27 (L): H 7.717 7.717 8.928 -1.211 RESID 28 (T): N 111.864 111.864 115.032 -3.168 RESID 28 (T): HA 4.645 4.645 4.239 0.406 RESID 28 (T): CA 60.667 60.667 62.127 -1.460 RESID 28 (T): CB 71.081 71.081 69.679 1.402 RESID 28 (T): H 8.503 8.503 8.294 0.209 RESID 29 (S): N 114.057 114.057 118.123 -4.066 RESID 29 (S): HA 4.145 4.145 4.391 -0.246 RESID 29 (S): CA 61.268 61.268 60.498 0.770 RESID 29 (S): CB 63.402 63.402 63.232 0.170 RESID 29 (S): H 8.632 8.632 8.704 -0.072 RESID 30 (S): N 111.758 111.758 113.681 -1.923 RESID 30 (S): HA 4.438 4.438 4.637 -0.199 RESID 30 (S): CA 58.571 58.571 57.999 0.572 RESID 30 (S): CB 63.762 63.762 63.586 0.176 RESID 30 (S): H 7.840 7.840 7.879 -0.039 RESID 31 (Q): N 121.686 121.686 122.741 -1.055 RESID 31 (Q): HA 4.330 4.330 4.127 0.203 RESID 31 (Q): CA 57.007 57.007 57.907 -0.900 RESID 31 (Q): CB 30.579 30.579 29.473 1.106 RESID 31 (Q): H 7.385 7.385 7.764 -0.379 RESID 32 (T): N 110.118 110.118 110.099 0.019 RESID 32 (T): HA 4.594 4.594 4.728 -0.134 RESID 32 (T): CA 61.696 61.696 61.499 0.197 RESID 32 (T): CB 69.776 69.776 70.687 -0.911 RESID 32 (T): H 8.275 8.275 8.397 -0.122 RESID 33 (K): N 120.068 120.068 121.217 -1.149 RESID 33 (K): HA 5.196 5.196 4.777 0.419 RESID 33 (K): CA 54.138 54.138 55.005 -0.867 RESID 33 (K): CB 35.450 35.450 36.008 -0.558 RESID 33 (K): H 7.418 7.418 7.437 -0.019 RESID 34 (A): N 128.412 128.412 127.464 0.948 RESID 34 (A): HA 4.242 4.242 4.443 -0.201 RESID 34 (A): CA 50.728 50.728 51.407 -0.679 RESID 34 (A): CB 17.487 17.487 18.294 -0.807 RESID 34 (A): H 8.652 8.652 8.698 -0.046 RESID 35 (P): HA 4.249 4.249 4.373 -0.124 RESID 35 (P): CA 64.902 64.902 63.673 1.229 RESID 35 (P): CB 32.737 32.737 32.545 0.192 RESID 36 (N): N 114.604 114.604 115.311 -0.707 RESID 36 (N): HA 5.118 5.118 4.803 0.315 RESID 36 (N): CA 51.766 51.766 52.182 -0.416 RESID 36 (N): CB 42.006 42.006 41.905 0.101 RESID 36 (N): H 8.461 8.461 7.852 0.609 RESID 37 (V): N 122.749 122.749 122.295 0.454 RESID 37 (V): HA 3.640 3.640 4.169 -0.529 RESID 37 (V): CA 63.885 63.885 62.384 1.501 RESID 37 (V): CB 32.377 32.377 31.569 0.808 RESID 37 (V): H 8.401 8.401 8.507 -0.106 RESID 38 (L): N 127.355 127.355 130.696 -3.341 RESID 38 (L): HA 4.332 4.332 4.227 0.105 RESID 38 (L): CA 54.051 54.051 54.639 -0.588 RESID 38 (L): CB 41.542 41.542 41.538 0.004 RESID 38 (L): H 8.614 8.614 7.888 0.726 RESID 39 (K): N 121.057 121.057 123.182 -2.125 RESID 39 (K): HA 4.398 4.398 4.499 -0.101 RESID 39 (K): CA 56.150 56.150 54.956 1.194 RESID 39 (K): CB 33.264 33.264 33.471 -0.207 RESID 39 (K): H 7.744 7.744 8.106 -0.362 RESID 40 (G): N 108.549 108.549 106.441 2.108 RESID 40 (G): CA 44.866 44.866 45.916 -1.050 RESID 40 (G): H 9.081 9.081 8.481 0.600 RESID 41 (N): N 116.858 116.858 114.065 2.793 RESID 41 (N): HA 5.045 5.045 4.155 0.890 RESID 41 (N): CA 54.501 54.501 54.794 -0.293 RESID 41 (N): CB 42.406 42.406 38.302 4.104 RESID 41 (N): H 9.194 9.194 8.302 0.892 RESID 42 (K): N 122.525 122.525 119.943 2.582 RESID 42 (K): HA 4.536 4.536 4.162 0.374 RESID 42 (K): CA 56.312 56.312 54.518 1.794 RESID 42 (K): CB 36.099 36.099 31.563 4.536 RESID 42 (K): H 9.008 9.008 7.259 1.749 RESID 43 (L): N 123.591 123.591 126.573 -2.982 RESID 43 (L): HA 4.286 4.286 4.177 0.109 RESID 43 (L): CA 53.263 53.263 53.767 -0.504 RESID 43 (L): CB 45.258 45.258 42.705 2.553 RESID 43 (L): H 8.646 8.646 8.658 -0.012 RESID 44 (Y): N 122.012 122.012 125.434 -3.422 RESID 44 (Y): HA 5.817 5.817 5.865 -0.048 RESID 44 (Y): CA 56.192 56.192 56.035 0.157 RESID 44 (Y): CB 41.330 41.330 39.733 1.597 RESID 44 (Y): H 8.332 8.332 8.868 -0.536 RESID 45 (V): N 115.435 115.435 121.377 -5.942 RESID 45 (V): HA 5.229 5.229 5.160 0.069 RESID 45 (V): CA 59.920 59.920 60.335 -0.415 RESID 45 (V): CB 37.170 37.170 36.948 0.222 RESID 45 (V): H 8.929 8.929 8.925 0.004 RESID 46 (K): N 125.844 125.844 125.072 0.772 RESID 46 (K): HA 4.860 4.860 3.987 0.873 RESID 46 (K): CA 54.298 54.298 54.733 -0.435 RESID 46 (K): CB 35.443 35.443 33.122 2.321 RESID 46 (K): H 8.572 8.572 8.991 -0.419 RESID 47 (A): N 126.925 126.925 127.066 -0.141 RESID 47 (A): HA 5.251 5.251 5.012 0.239 RESID 47 (A): CA 50.712 50.712 50.635 0.078 RESID 47 (A): CB 23.887 23.887 21.419 2.467 RESID 47 (A): H 9.421 9.421 7.827 1.594 RESID 48 (R): N 122.897 122.897 123.601 -0.704 RESID 48 (R): HA 5.347 5.347 4.449 0.898 RESID 48 (R): CA 55.495 55.495 55.182 0.313 RESID 48 (R): CB 32.687 32.687 30.745 1.942 RESID 48 (R): H 8.971 8.971 8.027 0.944 RESID 49 (F): N 125.947 125.947 128.420 -2.473 RESID 49 (F): HA 5.036 5.036 4.781 0.255 RESID 49 (F): CA 55.820 55.820 56.746 -0.926 RESID 49 (F): CB 41.379 41.379 39.497 1.882 RESID 49 (F): H 9.532 9.532 8.215 1.317 RESID 50 (M): N 117.441 117.441 123.751 -6.310 RESID 50 (M): HA 5.043 5.043 4.660 0.383 RESID 50 (M): CA 54.494 54.494 54.188 0.306 RESID 50 (M): CB 33.356 33.356 31.128 2.228 RESID 50 (M): H 8.463 8.463 7.924 0.539 RESID 51 (G): N 110.428 110.428 112.409 -1.981 RESID 51 (G): CA 44.748 44.748 44.371 0.377 RESID 51 (G): H 7.771 7.771 8.384 -0.613 RESID 52 (Y): N 115.879 115.879 121.029 -5.150 RESID 52 (Y): HA 4.635 4.635 4.490 0.145 RESID 52 (Y): CA 58.678 58.678 60.109 -1.431 RESID 52 (Y): CB 41.034 41.034 39.728 1.306 RESID 52 (Y): H 8.714 8.714 8.915 -0.201 RESID 53 (T): N 117.451 117.451 120.045 -2.594 RESID 53 (T): HA 4.701 4.701 4.510 0.191 RESID 53 (T): CA 59.819 59.819 62.014 -2.195 RESID 53 (T): CB 70.062 70.062 70.536 -0.474 RESID 53 (T): H 7.561 7.561 8.202 -0.641 RESID 54 (K): N 124.003 124.003 125.229 -1.226 RESID 54 (K): HA 4.343 4.343 4.467 -0.124 RESID 54 (K): CA 55.678 55.678 56.392 -0.714 RESID 54 (K): CB 34.155 34.155 33.831 0.324 RESID 54 (K): H 8.531 8.531 8.715 -0.184 RESID 55 (L): N 121.974 121.974 123.386 -1.412 RESID 55 (L): HA 4.519 4.519 4.469 0.050 RESID 55 (L): CA 56.703 56.703 53.817 2.886 RESID 55 (L): CB 45.182 45.182 40.214 4.968 RESID 55 (L): H 8.099 8.099 8.181 -0.082 RESID 56 (T): N 122.441 122.441 114.951 7.490 RESID 56 (T): HA 4.658 4.658 4.392 0.266 RESID 56 (T): CA 62.633 62.633 63.169 -0.536 RESID 56 (T): CB 69.256 69.256 69.619 -0.363 RESID 56 (T): H 7.980 7.980 7.627 0.353 RESID 57 (V): N 125.097 125.097 123.048 2.049 RESID 57 (V): HA 4.137 4.137 4.436 -0.299 RESID 57 (V): CA 61.399 61.399 61.420 -0.021 RESID 57 (V): CB 35.290 35.290 36.209 -0.919 RESID 57 (V): H 9.314 9.314 8.917 0.397 RESID 58 (I): N 123.690 123.690 123.083 0.607 RESID 58 (I): HA 4.146 4.146 4.604 -0.458 RESID 58 (I): CA 61.340 61.340 60.570 0.770 RESID 58 (I): CB 41.556 41.556 40.598 0.958 RESID 58 (I): H 7.076 7.076 8.434 -1.358 RESID 59 (T): N 124.920 124.920 118.591 6.329 RESID 59 (T): HA 4.302 4.302 4.252 0.050 RESID 59 (T): CA 64.250 64.250 63.749 0.501 RESID 59 (T): CB 69.107 69.107 69.167 -0.060 RESID 59 (T): H 8.981 8.981 8.352 0.629 RESID 60 (G): N 113.283 113.283 107.770 5.513 RESID 60 (G): CA 44.153 44.153 45.065 -0.912 RESID 60 (G): H 8.952 8.952 7.579 1.373 RESID 61 (K): N 119.343 119.343 120.898 -1.555 RESID 61 (K): HA 3.902 3.902 3.956 -0.054 RESID 61 (K): CA 58.796 58.796 59.105 -0.309 RESID 61 (K): CB 33.104 33.104 32.114 0.990 RESID 61 (K): H 8.221 8.221 8.202 0.019 RESID 62 (D): N 116.584 116.584 117.414 -0.830 RESID 62 (D): HA 4.346 4.346 4.480 -0.134 RESID 62 (D): CA 55.107 55.107 55.497 -0.390 RESID 62 (D): CB 40.311 40.311 40.842 -0.530 RESID 62 (D): H 8.664 8.664 8.418 0.246 RESID 63 (G): N 104.314 104.314 106.284 -1.970 RESID 63 (G): CA 46.108 46.108 45.971 0.137 RESID 63 (G): H 8.081 8.081 7.519 0.562 RESID 64 (K): N 118.980 118.980 119.193 -0.213 RESID 64 (K): HA 4.132 4.132 4.385 -0.253 RESID 64 (K): CA 56.052 56.052 56.144 -0.092 RESID 64 (K): CB 33.457 33.457 35.304 -1.847 RESID 64 (K): H 7.218 7.218 8.254 -1.036 RESID 65 (N): N 116.561 116.561 117.702 -1.141 RESID 65 (N): HA 4.775 4.775 5.163 -0.388 RESID 65 (N): CA 51.997 51.997 53.623 -1.626 RESID 65 (N): CB 37.931 37.931 39.407 -1.476 RESID 65 (N): H 8.599 8.599 8.257 0.342 RESID 66 (L): N 125.667 125.667 125.385 0.282 RESID 66 (L): HA 4.282 4.282 4.092 0.190 RESID 66 (L): CA 56.524 56.524 57.966 -1.442 RESID 66 (L): CB 44.040 44.040 42.002 2.038 RESID 66 (L): H 9.476 9.476 9.182 0.294 RESID 67 (L): N 113.902 113.902 116.626 -2.724 RESID 67 (L): HA 4.409 4.409 4.451 -0.042 RESID 67 (L): CA 56.196 56.196 57.303 -1.107 RESID 67 (L): CB 42.199 42.199 41.819 0.381 RESID 67 (L): H 7.632 7.632 8.175 -0.543 RESID 68 (Y): N 118.205 118.205 116.739 1.466 RESID 68 (Y): HA 4.439 4.439 4.588 -0.149 RESID 68 (Y): CA 59.687 59.687 58.722 0.965 RESID 68 (Y): CB 39.234 39.234 40.092 -0.858 RESID 68 (Y): H 7.273 7.273 8.132 -0.859 RESID 69 (N): N 112.856 112.856 117.909 -5.053 RESID 69 (N): HA 4.672 4.672 4.522 0.150 RESID 69 (N): CA 52.161 52.161 55.107 -2.946 RESID 69 (N): CB 38.723 38.723 40.070 -1.347 RESID 69 (N): H 7.522 7.522 8.014 -0.492 RESID 70 (G): N 104.336 104.336 105.479 -1.143 RESID 70 (G): CA 46.230 46.230 45.695 0.535 RESID 70 (G): H 7.333 7.333 8.027 -0.694 RESID 71 (T): N 115.586 115.586 118.532 -2.946 RESID 71 (T): HA 3.955 3.955 4.316 -0.361 RESID 71 (T): CA 66.395 66.395 63.502 2.893 RESID 71 (T): CB 68.565 68.565 69.304 -0.739 RESID 71 (T): H 7.985 7.985 8.274 -0.289 RESID 72 (A): N 117.985 117.985 124.297 -6.312 RESID 72 (A): HA 5.192 5.192 4.688 0.504 RESID 72 (A): CA 49.762 49.762 51.766 -2.004 RESID 72 (A): CB 23.334 23.334 20.432 2.902 RESID 72 (A): H 7.621 7.621 7.797 -0.176 RESID 73 (K): N 115.606 115.606 119.953 -4.347 RESID 73 (K): HA 4.664 4.664 4.739 -0.075 RESID 73 (K): CA 55.293 55.293 55.796 -0.503 RESID 73 (K): CB 36.902 36.902 36.629 0.273 RESID 73 (K): H 8.527 8.527 8.748 -0.221 RESID 74 (M): N 125.163 125.163 126.437 -1.274 RESID 74 (M): HA 4.803 4.803 4.862 -0.059 RESID 74 (M): CA 55.137 55.137 55.798 -0.661 RESID 74 (M): CB 32.012 32.012 32.314 -0.302 RESID 74 (M): H 8.980 8.980 8.830 0.150 RESID 75 (F): N 120.436 120.436 122.762 -2.326 RESID 75 (F): HA 4.858 4.858 4.875 -0.017 RESID 75 (F): CA 56.473 56.473 55.873 0.600 RESID 75 (F): CB 41.018 41.018 39.704 1.314 RESID 75 (F): H 8.042 8.042 8.502 -0.460 RESID 76 (K): N 121.509 121.509 120.665 0.844 RESID 76 (K): HA 4.217 4.217 4.305 -0.088 RESID 76 (K): CA 56.856 56.856 55.730 1.127 RESID 76 (K): CB 35.568 35.568 34.345 1.223 RESID 76 (K): H 6.939 6.939 7.287 -0.348 RESID 77 (S): N 116.975 116.975 120.624 -3.649 RESID 77 (S): HA 5.264 5.264 5.449 -0.185 RESID 77 (S): CA 56.777 56.777 57.058 -0.281 RESID 77 (S): CB 65.133 65.133 64.189 0.944 RESID 77 (S): H 8.213 8.213 8.503 -0.290 RESID 78 (D): N 124.581 124.581 124.312 0.269 RESID 78 (D): HA 5.153 5.153 4.776 0.377 RESID 78 (D): CA 53.149 53.149 53.701 -0.552 RESID 78 (D): CB 44.246 44.246 43.670 0.576 RESID 78 (D): H 9.438 9.438 8.167 1.271 RESID 79 (A): N 125.561 125.561 123.781 1.780 RESID 79 (A): HA 3.756 3.756 4.419 -0.663 RESID 79 (A): CA 52.943 52.943 51.590 1.353 RESID 79 (A): CB 19.678 19.678 20.037 -0.359 RESID 79 (A): H 8.612 8.612 8.474 0.138 RESID 80 (I): N 122.366 122.366 124.674 -2.308 RESID 80 (I): HA 3.892 3.892 4.164 -0.272 RESID 80 (I): CA 60.473 60.473 60.776 -0.303 RESID 80 (I): CB 38.791 38.791 38.829 -0.038 RESID 80 (I): H 8.170 8.170 8.267 -0.097 RESID 81 (L): N 125.532 125.532 126.604 -1.072 RESID 81 (L): HA 4.740 4.740 5.224 -0.484 RESID 81 (L): CA 53.904 53.904 53.162 0.742 RESID 81 (L): CB 43.881 43.881 44.007 -0.126 RESID 81 (L): H 8.322 8.322 8.396 -0.074 RESID 82 (G): N 108.372 108.372 108.871 -0.499 RESID 82 (G): CA 43.830 43.830 44.766 -0.936 RESID 82 (G): H 8.841 8.841 8.444 0.397 RESID 83 (Q): N 120.869 120.869 118.626 2.243 RESID 83 (Q): HA 4.010 4.010 4.327 -0.318 RESID 83 (Q): CA 57.694 57.694 56.641 1.053 RESID 83 (Q): CB 28.845 28.845 28.396 0.449 RESID 83 (Q): H 8.607 8.607 8.518 0.089 RESID 84 (N): N 115.867 115.867 114.291 1.576 RESID 84 (N): HA 4.389 4.389 4.794 -0.405 RESID 84 (N): CA 54.010 54.010 52.886 1.123 RESID 84 (N): CB 37.554 37.554 38.141 -0.586 RESID 84 (N): H 8.693 8.693 7.609 1.084 RESID 85 (K): N 108.635 108.635 115.960 -7.325 RESID 85 (K): HA 3.503 3.503 3.906 -0.403 RESID 85 (K): CA 58.260 58.260 57.321 0.939 RESID 85 (K): CB 29.406 29.406 31.350 -1.944 RESID 85 (K): H 8.056 8.056 8.340 -0.284 RESID 86 (V): N 116.401 116.401 119.720 -3.319 RESID 86 (V): HA 3.961 3.961 4.000 -0.039 RESID 86 (V): CA 61.851 61.851 61.688 0.163 RESID 86 (V): CB 33.329 33.329 32.927 0.402 RESID 86 (V): H 6.867 6.867 7.446 -0.579 RESID 87 (V): N 125.522 125.522 129.083 -3.561 RESID 87 (V): HA 3.881 3.881 3.999 -0.118 RESID 87 (V): CA 64.044 64.044 62.295 1.749 RESID 87 (V): CB 31.751 31.751 29.999 1.752 RESID 87 (V): H 8.340 8.340 8.401 -0.061 RESID 88 (I): N 120.175 120.175 118.317 1.858 RESID 88 (I): HA 4.417 4.417 4.148 0.269 RESID 88 (I): CA 61.068 61.068 62.004 -0.936 RESID 88 (I): CB 39.827 39.827 38.446 1.381 RESID 88 (I): H 8.441 8.441 7.685 0.756 RESID 89 (G): N 108.028 108.028 105.364 2.664 RESID 89 (G): CA 46.084 46.084 45.088 0.996 RESID 89 (G): H 7.237 7.237 7.199 0.038 RESID 90 (W): N 115.373 115.373 118.832 -3.459 RESID 90 (W): HA 5.214 5.214 5.184 0.030 RESID 90 (W): CA 57.922 57.922 56.821 1.101 RESID 90 (W): CB 35.848 35.848 33.216 2.632 RESID 90 (W): H 9.234 9.234 8.225 1.009 RESID 91 (D): N 121.465 121.465 124.271 -2.806 RESID 91 (D): HA 5.721 5.721 5.047 0.674 RESID 91 (D): CA 54.299 54.299 53.894 0.405 RESID 91 (D): CB 42.900 42.900 40.929 1.971 RESID 91 (D): H 9.127 9.127 8.860 0.267 RESID 92 (K): N 120.982 120.982 125.457 -4.475 RESID 92 (K): HA 4.849 4.849 4.468 0.381 RESID 92 (K): CA 55.367 55.367 55.275 0.092 RESID 92 (K): CB 37.035 37.035 31.627 5.408 RESID 92 (K): H 9.374 9.374 7.909 1.465 RESID 93 (Y): N 118.204 118.204 124.272 -6.068 RESID 93 (Y): HA 5.279 5.279 4.521 0.758 RESID 93 (Y): CA 55.940 55.940 58.790 -2.850 RESID 93 (Y): CB 39.898 39.898 39.331 0.567 RESID 93 (Y): H 7.840 7.840 8.107 -0.267 RESID 94 (F): N 117.039 117.039 116.092 0.947 RESID 94 (F): HA 5.810 5.810 5.345 0.465 RESID 94 (F): CA 56.340 56.340 56.664 -0.324 RESID 94 (F): CB 43.479 43.479 43.847 -0.368 RESID 94 (F): H 9.448 9.448 8.729 0.719 RESID 95 (E): N 122.322 122.322 123.654 -1.332 RESID 95 (E): HA 4.855 4.855 5.331 -0.476 RESID 95 (E): CA 54.866 54.866 55.729 -0.863 RESID 95 (E): CB 33.890 33.890 31.261 2.629 RESID 95 (E): H 9.395 9.395 9.332 0.063 RESID 96 (I): N 124.779 124.779 126.838 -2.059 RESID 96 (I): HA 4.629 4.629 4.788 -0.159 RESID 96 (I): CA 58.571 58.571 57.666 0.905 RESID 96 (I): CB 44.206 44.206 39.648 4.558 RESID 96 (I): H 9.298 9.298 9.014 0.284 RESID 97 (P): HA 4.554 4.554 4.646 -0.092 RESID 97 (P): CA 63.286 63.286 63.131 0.155 RESID 97 (P): CB 31.647 31.647 32.685 -1.038 RESID 98 (M): N 124.284 124.284 117.522 6.762 RESID 98 (M): HA 3.785 3.785 4.512 -0.727 RESID 98 (M): CA 60.531 60.531 58.285 2.247 RESID 98 (M): CB 33.260 33.260 33.736 -0.476 RESID 98 (M): H 8.441 8.441 8.017 0.424 RESID 99 (D): N 113.716 113.716 119.881 -6.165 RESID 99 (D): HA 4.476 4.476 4.458 0.018 RESID 99 (D): CA 55.636 55.636 56.185 -0.549 RESID 99 (D): CB 40.444 40.444 40.674 -0.230 RESID 99 (D): H 8.722 8.722 8.562 0.160 RESID 100 (A): N 117.791 117.791 120.727 -2.936 RESID 100 (A): HA 4.403 4.403 4.352 0.051 RESID 100 (A): CA 52.322 52.322 52.133 0.189 RESID 100 (A): CB 20.921 20.921 18.579 2.342 RESID 100 (A): H 7.428 7.428 8.233 -0.805 RESID 101 (L): N 117.260 117.260 118.103 -0.843 RESID 101 (L): HA 4.441 4.441 4.360 0.081 RESID 101 (L): CA 54.372 54.372 53.859 0.513 RESID 101 (L): CB 43.464 43.464 42.838 0.626 RESID 101 (L): H 7.063 7.063 7.202 -0.139 RESID 102 (Q): N 118.762 118.762 119.869 -1.107 RESID 102 (Q): HA 3.831 3.831 4.147 -0.316 RESID 102 (Q): CA 58.069 58.069 58.037 0.032 RESID 102 (Q): CB 30.266 30.266 29.294 0.972 RESID 102 (Q): H 9.006 9.006 8.745 0.261 RESID 103 (D): N 115.635 115.635 116.734 -1.099 RESID 103 (D): HA 4.389 4.389 4.788 -0.399 RESID 103 (D): CA 52.518 52.518 53.108 -0.590 RESID 103 (D): CB 41.524 41.524 42.862 -1.338 RESID 103 (D): H 7.915 7.915 8.035 -0.120 RESID 104 (N): N 116.584 116.584 119.475 -2.891 RESID 104 (N): HA 4.268 4.268 4.217 0.051 RESID 104 (N): CA 51.699 51.699 53.117 -1.418 RESID 104 (N): CB 35.783 35.783 37.290 -1.507 RESID 104 (N): H 7.930 7.930 8.519 -0.589 RESID 105 (S): N 113.212 113.212 112.346 0.866 RESID 105 (S): HA 5.201 5.201 4.857 0.344 RESID 105 (S): CA 57.800 57.800 56.742 1.058 RESID 105 (S): CB 66.764 66.764 66.183 0.581 RESID 105 (S): H 7.787 7.787 7.488 0.299 RESID 106 (I): N 116.188 116.188 120.131 -3.943 RESID 106 (I): HA 4.929 4.929 4.656 0.273 RESID 106 (I): CA 57.011 57.011 59.207 -2.196 RESID 106 (I): CB 42.277 42.277 41.859 0.418 RESID 106 (I): H 8.896 8.896 8.901 -0.005 RESID 107 (Q): N 122.090 122.090 121.755 0.335 RESID 107 (Q): HA 4.264 4.264 4.700 -0.436 RESID 107 (Q): CA 55.521 55.521 55.269 0.252 RESID 107 (Q): CB 33.421 33.421 32.720 0.701 RESID 107 (Q): H 7.300 7.300 8.378 -1.078 RESID 108 (I): N 125.164 125.164 120.487 4.677 RESID 108 (I): HA 4.322 4.322 4.696 -0.374 RESID 108 (I): CA 60.122 60.122 59.942 0.180 RESID 108 (I): CB 41.073 41.073 43.220 -2.147 RESID 108 (I): H 8.609 8.609 8.499 0.110 RESID 109 (K): N 122.025 122.025 120.081 1.944 RESID 109 (K): HA 5.194 5.194 5.581 -0.387 RESID 109 (K): CA 54.037 54.037 54.303 -0.267 RESID 109 (K): CB 36.354 36.354 37.048 -0.694 RESID 109 (K): H 8.217 8.217 9.030 -0.813 RESID 110 (A): N 120.594 120.594 122.100 -1.506 RESID 110 (A): HA 5.240 5.240 4.693 0.547 RESID 110 (A): CA 51.612 51.612 50.850 0.762 RESID 110 (A): CB 23.576 23.576 22.968 0.608 RESID 110 (A): H 8.799 8.799 8.836 -0.037 RESID 111 (L): N 121.646 121.646 121.252 0.394 RESID 111 (L): HA 3.512 3.512 4.120 -0.608 RESID 111 (L): CA 55.346 55.346 54.226 1.120 RESID 111 (L): CB 45.286 45.286 42.543 2.743 RESID 111 (L): H 8.338 8.338 8.211 0.127 RESID 112 (S): N 120.259 120.259 120.829 -0.570 RESID 112 (S): HA 4.696 4.696 4.500 0.196 RESID 112 (S): CA 57.812 57.812 59.148 -1.336 RESID 112 (S): CB 63.515 63.515 63.913 -0.398 RESID 112 (S): H 8.781 8.781 8.786 -0.005 RESID 113 (S): N 111.196 111.196 113.589 -2.393 RESID 113 (S): HA 4.376 4.376 4.584 -0.208 RESID 113 (S): CA 57.787 57.787 57.708 0.079 RESID 113 (S): CB 64.507 64.507 64.330 0.177 RESID 113 (S): H 7.714 7.714 7.574 0.140 RESID 114 (G): N 109.379 109.379 116.231 -6.852 RESID 114 (G): CA 47.633 47.633 47.280 0.353 RESID 114 (G): H 8.604 8.604 8.757 -0.153 RESID 115 (T): N 114.961 114.961 115.983 -1.022 RESID 115 (T): HA 4.197 4.197 4.600 -0.403 RESID 115 (T): CA 60.982 60.982 61.530 -0.548 RESID 115 (T): CB 69.092 69.092 70.381 -1.289 RESID 115 (T): H 8.563 8.563 8.110 0.453 RESID 116 (T): N 118.347 118.347 121.391 -3.044 RESID 116 (T): HA 4.291 4.291 4.372 -0.081 RESID 116 (T): CA 63.325 63.325 63.956 -0.631 RESID 116 (T): CB 70.133 70.133 69.379 0.754 RESID 116 (T): H 8.165 8.165 7.989 0.176 RESID 117 (F): N 124.654 124.654 127.534 -2.880 RESID 117 (F): HA 4.750 4.750 4.846 -0.096 RESID 117 (F): CA 57.862 57.862 56.635 1.227 RESID 117 (F): CB 41.858 41.858 40.777 1.081 RESID 117 (F): H 8.743 8.743 8.447 0.296 RESID 118 (V): N 120.346 120.346 126.793 -6.447 RESID 118 (V): HA 4.172 4.172 3.853 0.319 RESID 118 (V): CA 61.661 61.661 62.382 -0.721 RESID 118 (V): CB 33.699 33.699 32.870 0.829 RESID 118 (V): H 8.982 8.982 8.738 0.244 RESID 119 (Y): N 122.700 122.700 128.202 -5.502 RESID 119 (Y): HA 4.816 4.816 4.704 0.112 RESID 119 (Y): CA 57.229 57.229 56.502 0.727 RESID 119 (Y): CB 41.474 41.474 39.206 2.268 RESID 119 (Y): H 8.596 8.596 8.345 0.251 RESID 120 (S): N 115.100 115.100 119.138 -4.038 RESID 120 (S): HA 4.787 4.787 4.374 0.413 RESID 120 (S): CA 58.372 58.372 57.573 0.799 RESID 120 (S): CB 65.952 65.952 64.650 1.302 RESID 120 (S): H 8.896 8.896 8.777 0.118 RESID 121 (Q): N 120.667 120.667 119.190 1.477 RESID 121 (Q): HA 4.477 4.477 4.171 0.306 RESID 121 (Q): CA 55.807 55.807 56.431 -0.624 RESID 121 (Q): CB 29.004 29.004 29.453 -0.449 RESID 121 (Q): H 9.890 9.890 8.377 1.513 RESID 122 (K): N 124.483 124.483 122.786 1.697 RESID 122 (K): HA 4.689 4.689 4.777 -0.088 RESID 122 (K): CA 55.656 55.656 55.118 0.538 RESID 122 (K): CB 33.583 33.583 33.833 -0.250 RESID 122 (K): H 8.490 8.490 8.487 0.003 RESID 123 (I): N 125.688 125.688 127.912 -2.224 RESID 123 (I): HA 4.537 4.537 4.589 -0.052 RESID 123 (I): CA 57.407 57.407 58.119 -0.712 RESID 123 (I): CB 38.308 38.308 38.010 0.298 RESID 123 (I): H 8.619 8.619 8.468 0.151 RESID 124 (D): N 126.406 126.406 129.549 -3.143 RESID 124 (D): HA 4.981 4.981 4.749 0.232 RESID 124 (D): CA 54.125 54.125 57.080 -2.955 RESID 124 (D): CB 43.230 43.230 41.696 1.534 RESID 124 (D): H 8.478 8.478 8.085 0.393 RESID 125 (F): N 114.803 114.803 119.260 -4.457 RESID 125 (F): HA 5.054 5.054 4.928 0.126 RESID 125 (F): CA 55.698 55.698 55.947 -0.249 RESID 125 (F): CB 42.598 42.598 41.740 0.858 RESID 125 (F): H 7.887 7.887 8.361 -0.474 RESID 126 (E): N 118.039 118.039 120.257 -2.218 RESID 126 (E): HA 4.607 4.607 4.585 0.022 RESID 126 (E): CA 54.591 54.591 55.051 -0.460 RESID 126 (E): CB 33.121 33.121 31.857 1.264 RESID 126 (E): H 9.213 9.213 8.566 0.647 RESID 127 (R): N 119.397 119.397 123.780 -4.383 RESID 127 (R): HA 4.955 4.955 4.609 0.346 RESID 127 (R): CA 55.330 55.330 54.842 0.488 RESID 127 (R): CB 34.180 34.180 29.850 4.330 RESID 127 (R): H 8.413 8.413 8.579 -0.166 N HA C CA CB H RESID 3 (E): -1.941 0.068 ----- 0.646 0.778 -0.013 RESID 4 (A): 1.984 0.142 ----- -0.778 1.150 -0.419 RESID 5 (L): 1.525 0.259 ----- -0.365 0.530 -0.120 RESID 6 (P): ----- -0.456 ----- 1.143 0.407 ----- RESID 7 (L): -3.768 0.117 ----- 0.615 2.752 -0.455 RESID 8 (Y): -4.170 0.193 ----- -0.040 0.665 0.119 RESID 9 (Y): 3.551 -0.165 ----- 0.315 0.812 -0.468 RESID 10 (L): 2.048 0.208 ----- 0.317 0.639 -0.182 RESID 11 (Q): -1.185 -0.302 ----- -0.454 1.206 0.128 RESID 12 (I): 1.121 0.521 ----- -0.203 1.276 1.047 RESID 13 (T): 9.910 0.789 ----- -3.220 1.920 0.980 RESID 14 (G): 1.710 ----- ----- 2.511 ----- -0.046 RESID 15 (I): 0.420 0.311 ----- -0.066 1.956 0.116 RESID 16 (T): -1.008 -0.465 ----- 0.377 -2.111 -0.489 RESID 17 (S): -2.111 0.740 ----- 0.333 1.095 0.594 RESID 18 (D): -3.713 -0.765 ----- 0.064 -1.554 1.407 RESID 19 (G): 1.066 ----- ----- 1.263 ----- -0.009 RESID 20 (N): 0.185 -0.159 ----- -0.759 -4.356 -1.356 RESID 21 (D): -3.524 -0.358 ----- 0.000 -0.257 0.052 RESID 22 (F): -6.200 -0.503 ----- 0.763 0.396 -0.664 RESID 23 (A): -3.552 0.265 ----- -0.439 0.335 -0.940 RESID 24 (W): 4.538 -0.582 ----- 0.570 0.068 0.568 RESID 25 (D): 5.918 0.925 ----- -1.828 1.497 0.880 RESID 26 (N): 3.885 0.104 ----- 0.990 -0.326 0.285 RESID 27 (L): -6.212 0.474 ----- -1.276 2.845 -1.211 RESID 28 (T): -3.168 0.406 ----- -1.460 1.402 0.209 RESID 29 (S): -4.066 -0.246 ----- 0.770 0.170 -0.072 RESID 30 (S): -1.923 -0.199 ----- 0.572 0.176 -0.039 RESID 31 (Q): -1.055 0.203 ----- -0.900 1.106 -0.379 RESID 32 (T): 0.019 -0.134 ----- 0.197 -0.911 -0.122 RESID 33 (K): -1.149 0.419 ----- -0.867 -0.558 -0.019 RESID 34 (A): 0.948 -0.201 ----- -0.679 -0.807 -0.046 RESID 35 (P): ----- -0.124 ----- 1.229 0.192 ----- RESID 36 (N): -0.707 0.315 ----- -0.416 0.101 0.609 RESID 37 (V): 0.454 -0.529 ----- 1.501 0.808 -0.106 RESID 38 (L): -3.341 0.105 ----- -0.588 0.004 0.726 RESID 39 (K): -2.125 -0.101 ----- 1.194 -0.207 -0.362 RESID 40 (G): 2.108 ----- ----- -1.050 ----- 0.600 RESID 41 (N): 2.793 0.890 ----- -0.293 4.104 0.892 RESID 42 (K): 2.582 0.374 ----- 1.794 4.536 1.749 RESID 43 (L): -2.982 0.109 ----- -0.504 2.553 -0.012 RESID 44 (Y): -3.422 -0.048 ----- 0.157 1.597 -0.536 RESID 45 (V): -5.942 0.069 ----- -0.415 0.222 0.004 RESID 46 (K): 0.772 0.873 ----- -0.435 2.321 -0.419 RESID 47 (A): -0.141 0.239 ----- 0.078 2.467 1.594 RESID 48 (R): -0.704 0.898 ----- 0.313 1.942 0.944 RESID 49 (F): -2.473 0.255 ----- -0.926 1.882 1.317 RESID 50 (M): -6.310 0.383 ----- 0.306 2.228 0.539 RESID 51 (G): -1.981 ----- ----- 0.377 ----- -0.613 RESID 52 (Y): -5.150 0.145 ----- -1.431 1.306 -0.201 RESID 53 (T): -2.594 0.191 ----- -2.195 -0.474 -0.641 RESID 54 (K): -1.226 -0.124 ----- -0.714 0.324 -0.184 RESID 55 (L): -1.412 0.050 ----- 2.886 4.968 -0.082 RESID 56 (T): 7.490 0.266 ----- -0.536 -0.363 0.353 RESID 57 (V): 2.049 -0.299 ----- -0.021 -0.919 0.397 RESID 58 (I): 0.607 -0.458 ----- 0.770 0.958 -1.358 RESID 59 (T): 6.329 0.050 ----- 0.501 -0.060 0.629 RESID 60 (G): 5.513 ----- ----- -0.912 ----- 1.373 RESID 61 (K): -1.555 -0.054 ----- -0.309 0.990 0.019 RESID 62 (D): -0.830 -0.134 ----- -0.390 -0.530 0.246 RESID 63 (G): -1.970 ----- ----- 0.137 ----- 0.562 RESID 64 (K): -0.213 -0.253 ----- -0.092 -1.847 -1.036 RESID 65 (N): -1.141 -0.388 ----- -1.626 -1.476 0.342 RESID 66 (L): 0.282 0.190 ----- -1.442 2.038 0.294 RESID 67 (L): -2.724 -0.042 ----- -1.107 0.381 -0.543 RESID 68 (Y): 1.466 -0.149 ----- 0.965 -0.858 -0.859 RESID 69 (N): -5.053 0.150 ----- -2.946 -1.347 -0.492 RESID 70 (G): -1.143 ----- ----- 0.535 ----- -0.694 RESID 71 (T): -2.946 -0.361 ----- 2.893 -0.739 -0.289 RESID 72 (A): -6.312 0.504 ----- -2.004 2.902 -0.176 RESID 73 (K): -4.347 -0.075 ----- -0.503 0.273 -0.221 RESID 74 (M): -1.274 -0.059 ----- -0.661 -0.302 0.150 RESID 75 (F): -2.326 -0.017 ----- 0.600 1.314 -0.460 RESID 76 (K): 0.844 -0.088 ----- 1.127 1.223 -0.348 RESID 77 (S): -3.649 -0.185 ----- -0.281 0.944 -0.290 RESID 78 (D): 0.269 0.377 ----- -0.552 0.576 1.271 RESID 79 (A): 1.780 -0.663 ----- 1.353 -0.359 0.138 RESID 80 (I): -2.308 -0.272 ----- -0.303 -0.038 -0.097 RESID 81 (L): -1.072 -0.484 ----- 0.742 -0.126 -0.074 RESID 82 (G): -0.499 ----- ----- -0.936 ----- 0.397 RESID 83 (Q): 2.243 -0.318 ----- 1.053 0.449 0.089 RESID 84 (N): 1.576 -0.405 ----- 1.123 -0.586 1.084 RESID 85 (K): -7.325 -0.403 ----- 0.939 -1.944 -0.284 RESID 86 (V): -3.319 -0.039 ----- 0.163 0.402 -0.579 RESID 87 (V): -3.561 -0.118 ----- 1.749 1.752 -0.061 RESID 88 (I): 1.858 0.269 ----- -0.936 1.381 0.756 RESID 89 (G): 2.664 ----- ----- 0.996 ----- 0.038 RESID 90 (W): -3.459 0.030 ----- 1.101 2.632 1.009 RESID 91 (D): -2.806 0.674 ----- 0.405 1.971 0.267 RESID 92 (K): -4.475 0.381 ----- 0.092 5.408 1.465 RESID 93 (Y): -6.068 0.758 ----- -2.850 0.567 -0.267 RESID 94 (F): 0.947 0.465 ----- -0.324 -0.368 0.719 RESID 95 (E): -1.332 -0.476 ----- -0.863 2.629 0.063 RESID 96 (I): -2.059 -0.159 ----- 0.905 4.558 0.284 RESID 97 (P): ----- -0.092 ----- 0.155 -1.038 ----- RESID 98 (M): 6.762 -0.727 ----- 2.247 -0.476 0.424 RESID 99 (D): -6.165 0.018 ----- -0.549 -0.230 0.160 RESID 100 (A): -2.936 0.051 ----- 0.189 2.342 -0.805 RESID 101 (L): -0.843 0.081 ----- 0.513 0.626 -0.139 RESID 102 (Q): -1.107 -0.316 ----- 0.032 0.972 0.261 RESID 103 (D): -1.099 -0.399 ----- -0.590 -1.338 -0.120 RESID 104 (N): -2.891 0.051 ----- -1.418 -1.507 -0.589 RESID 105 (S): 0.866 0.344 ----- 1.058 0.581 0.299 RESID 106 (I): -3.943 0.273 ----- -2.196 0.418 -0.005 RESID 107 (Q): 0.335 -0.436 ----- 0.252 0.701 -1.078 RESID 108 (I): 4.677 -0.374 ----- 0.180 -2.147 0.110 RESID 109 (K): 1.944 -0.387 ----- -0.267 -0.694 -0.813 RESID 110 (A): -1.506 0.547 ----- 0.762 0.608 -0.037 RESID 111 (L): 0.394 -0.608 ----- 1.120 2.743 0.127 RESID 112 (S): -0.570 0.196 ----- -1.336 -0.398 -0.005 RESID 113 (S): -2.393 -0.208 ----- 0.079 0.177 0.140 RESID 114 (G): -6.852 ----- ----- 0.353 ----- -0.153 RESID 115 (T): -1.022 -0.403 ----- -0.548 -1.289 0.453 RESID 116 (T): -3.044 -0.081 ----- -0.631 0.754 0.176 RESID 117 (F): -2.880 -0.096 ----- 1.227 1.081 0.296 RESID 118 (V): -6.447 0.319 ----- -0.721 0.829 0.244 RESID 119 (Y): -5.502 0.112 ----- 0.727 2.268 0.251 RESID 120 (S): -4.038 0.413 ----- 0.799 1.302 0.118 RESID 121 (Q): 1.477 0.306 ----- -0.624 -0.449 1.513 RESID 122 (K): 1.697 -0.088 ----- 0.538 -0.250 0.003 RESID 123 (I): -2.224 -0.052 ----- -0.712 0.298 0.151 RESID 124 (D): -3.143 0.232 ----- -2.955 1.534 0.393 RESID 125 (F): -4.457 0.126 ----- -0.249 0.858 -0.474 RESID 126 (E): -2.218 0.022 ----- -0.460 1.264 0.647 RESID 127 (R): -4.383 0.346 ----- 0.488 4.330 -0.166 DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 122 Average Difference: 1.074 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 116 Average Difference: -0.016 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 126 Average Difference: 0.036 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.693 ppm Count: 116 Average Difference: -0.666 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 122 Average Difference: -0.085 +/- 0.615 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.574 -0.349 RESID 2 (A): CA 53.090 53.090 51.894 1.196 RESID 2 (A): CB 19.515 19.515 19.962 -0.447 RESID 3 (E): N 118.137 118.137 122.907 -4.770 RESID 3 (E): HA 4.145 4.145 4.263 -0.118 RESID 3 (E): CA 56.998 56.998 54.875 2.123 RESID 3 (E): CB 30.255 30.255 28.190 2.065 RESID 3 (E): H 8.544 8.544 8.824 -0.280 RESID 4 (A): N 122.826 122.826 121.860 0.966 RESID 4 (A): HA 4.322 4.322 4.265 0.057 RESID 4 (A): CA 52.088 52.088 52.397 -0.309 RESID 4 (A): CB 19.640 19.640 17.895 1.745 RESID 4 (A): H 7.966 7.966 7.866 0.100 RESID 5 (L): N 121.880 121.880 119.417 2.463 RESID 5 (L): HA 4.640 4.640 4.411 0.229 RESID 5 (L): CA 53.103 53.103 52.724 0.379 RESID 5 (L): CB 42.954 42.954 40.456 2.498 RESID 5 (L): H 7.974 7.974 8.054 -0.080 RESID 6 (P): HA 4.260 4.260 4.740 -0.480 RESID 6 (P): CA 63.103 63.103 62.029 1.074 RESID 6 (P): CB 32.731 32.731 32.586 0.145 RESID 7 (L): N 119.980 119.980 122.531 -2.551 RESID 7 (L): HA 4.277 4.277 4.018 0.259 RESID 7 (L): CA 56.196 56.196 55.084 1.112 RESID 7 (L): CB 44.044 44.044 41.256 2.788 RESID 7 (L): H 7.929 7.929 7.998 -0.069 RESID 8 (Y): N 119.529 119.529 122.806 -3.277 RESID 8 (Y): HA 4.970 4.970 4.633 0.337 RESID 8 (Y): CA 55.908 55.908 56.457 -0.549 RESID 8 (Y): CB 39.005 39.005 39.094 -0.089 RESID 8 (Y): H 8.357 8.357 8.224 0.133 RESID 9 (Y): N 122.356 122.356 120.525 1.831 RESID 9 (Y): HA 4.432 4.432 4.718 -0.286 RESID 9 (Y): CA 58.389 58.389 57.958 0.431 RESID 9 (Y): CB 42.339 42.339 42.059 0.280 RESID 9 (Y): H 7.075 7.075 7.543 -0.468 RESID 10 (L): N 128.807 128.807 129.010 -0.203 RESID 10 (L): HA 4.961 4.961 5.382 -0.421 RESID 10 (L): CA 54.047 54.047 53.577 0.470 RESID 10 (L): CB 45.521 45.521 44.874 0.647 RESID 10 (L): H 7.798 7.798 8.168 -0.370 RESID 11 (Q): N 121.025 121.025 124.045 -3.020 RESID 11 (Q): HA 4.416 4.416 4.426 -0.010 RESID 11 (Q): CA 54.289 54.289 55.550 -1.261 RESID 11 (Q): CB 34.098 34.098 32.181 1.917 RESID 11 (Q): H 8.008 8.008 8.158 -0.150 RESID 12 (I): N 125.160 125.160 124.815 0.345 RESID 12 (I): HA 4.249 4.249 3.856 0.393 RESID 12 (I): CA 63.553 63.553 64.394 -0.841 RESID 12 (I): CB 38.447 38.447 37.261 1.186 RESID 12 (I): H 9.732 9.732 9.080 0.652 RESID 13 (T): N 117.703 117.703 109.173 8.530 RESID 13 (T): HA 4.701 4.701 3.972 0.729 RESID 13 (T): CA 61.698 61.698 65.479 -3.781 RESID 13 (T): CB 69.497 69.497 68.279 1.218 RESID 13 (T): H 9.296 9.296 8.554 0.742 RESID 14 (G): N 110.292 110.292 107.382 2.910 RESID 14 (G): CA 46.544 46.544 44.788 1.756 RESID 14 (G): H 7.996 7.996 8.272 -0.276 RESID 15 (I): N 120.779 120.779 121.146 -0.367 RESID 15 (I): HA 5.676 5.676 5.478 0.198 RESID 15 (I): CA 60.444 60.444 59.617 0.827 RESID 15 (I): CB 44.301 44.301 42.166 2.135 RESID 15 (I): H 9.027 9.027 8.911 0.116 RESID 16 (T): N 117.111 117.111 119.136 -2.025 RESID 16 (T): HA 4.127 4.127 4.516 -0.389 RESID 16 (T): CA 60.966 60.966 60.883 0.083 RESID 16 (T): CB 67.596 67.596 70.392 -2.796 RESID 16 (T): H 8.638 8.638 8.776 -0.138 RESID 17 (S): N 111.373 111.373 114.266 -2.893 RESID 17 (S): HA 5.502 5.502 5.204 0.298 RESID 17 (S): CA 57.321 57.321 55.828 1.493 RESID 17 (S): CB 66.997 66.997 65.064 1.933 RESID 17 (S): H 8.606 8.606 8.007 0.599 RESID 18 (D): N 119.183 119.183 123.215 -4.032 RESID 18 (D): HA 3.403 3.403 3.325 0.078 RESID 18 (D): CA 56.382 56.382 56.953 -0.571 RESID 18 (D): CB 39.421 39.421 40.960 -1.539 RESID 18 (D): H 9.272 9.272 8.095 1.177 RESID 19 (G): N 108.000 108.000 105.159 2.841 RESID 19 (G): CA 46.455 46.455 45.436 1.019 RESID 19 (G): H 7.880 7.880 7.778 0.102 RESID 20 (N): N 120.069 120.069 117.397 2.672 RESID 20 (N): HA 4.619 4.619 4.856 -0.237 RESID 20 (N): CA 52.236 52.236 52.267 -0.031 RESID 20 (N): CB 36.085 36.085 39.773 -3.688 RESID 20 (N): H 6.957 6.957 7.377 -0.420 RESID 21 (D): N 117.270 117.270 118.566 -1.296 RESID 21 (D): HA 4.108 4.108 4.455 -0.347 RESID 21 (D): CA 55.822 55.822 55.796 0.026 RESID 21 (D): CB 39.251 39.251 38.911 0.340 RESID 21 (D): H 7.859 7.859 7.838 0.021 RESID 22 (F): N 105.457 105.457 112.349 -6.892 RESID 22 (F): HA 3.230 3.230 3.883 -0.653 RESID 22 (F): CA 59.664 59.664 58.965 0.699 RESID 22 (F): CB 36.228 36.228 36.057 0.171 RESID 22 (F): H 6.915 6.915 7.611 -0.696 RESID 23 (A): N 118.515 118.515 122.021 -3.506 RESID 23 (A): HA 4.434 4.434 4.230 0.204 RESID 23 (A): CA 51.650 51.650 51.842 -0.192 RESID 23 (A): CB 17.963 17.963 17.739 0.224 RESID 23 (A): H 6.692 6.692 7.386 -0.694 RESID 24 (W): N 129.573 129.573 125.638 3.935 RESID 24 (W): HA 3.946 3.946 4.473 -0.527 RESID 24 (W): CA 59.969 59.969 58.904 1.065 RESID 24 (W): CB 29.788 29.788 29.518 0.270 RESID 24 (W): H 8.660 8.660 8.600 0.060 RESID 25 (D): N 122.318 122.318 116.604 5.714 RESID 25 (D): HA 5.139 5.139 4.351 0.788 RESID 25 (D): CA 54.279 54.279 55.660 -1.381 RESID 25 (D): CB 42.699 42.699 40.616 2.083 RESID 25 (D): H 9.024 9.024 8.153 0.871 RESID 26 (N): N 121.192 121.192 116.194 4.998 RESID 26 (N): HA 5.113 5.113 5.143 -0.030 RESID 26 (N): CA 53.635 53.635 52.600 1.035 RESID 26 (N): CB 39.832 39.832 40.687 -0.855 RESID 26 (N): H 8.724 8.724 8.379 0.345 RESID 27 (L): N 120.887 120.887 126.113 -5.226 RESID 27 (L): HA 4.965 4.965 4.710 0.255 RESID 27 (L): CA 53.516 53.516 53.934 -0.418 RESID 27 (L): CB 45.143 45.143 43.060 2.083 RESID 27 (L): H 7.717 7.717 8.936 -1.219 RESID 28 (T): N 111.864 111.864 118.141 -6.277 RESID 28 (T): HA 4.645 4.645 4.304 0.341 RESID 28 (T): CA 60.667 60.667 61.715 -1.048 RESID 28 (T): CB 71.081 71.081 69.639 1.442 RESID 28 (T): H 8.503 8.503 8.590 -0.087 RESID 29 (S): N 114.057 114.057 116.699 -2.642 RESID 29 (S): HA 4.145 4.145 4.548 -0.403 RESID 29 (S): CA 61.268 61.268 60.016 1.252 RESID 29 (S): CB 63.402 63.402 62.801 0.601 RESID 29 (S): H 8.632 8.632 8.804 -0.172 RESID 30 (S): N 111.758 111.758 112.997 -1.239 RESID 30 (S): HA 4.438 4.438 4.690 -0.252 RESID 30 (S): CA 58.571 58.571 57.850 0.721 RESID 30 (S): CB 63.762 63.762 63.715 0.047 RESID 30 (S): H 7.840 7.840 7.756 0.084 RESID 31 (Q): N 121.686 121.686 122.906 -1.220 RESID 31 (Q): HA 4.330 4.330 4.196 0.134 RESID 31 (Q): CA 57.007 57.007 57.060 -0.053 RESID 31 (Q): CB 30.579 30.579 29.429 1.150 RESID 31 (Q): H 7.385 7.385 7.826 -0.441 RESID 32 (T): N 110.118 110.118 109.107 1.011 RESID 32 (T): HA 4.594 4.594 4.754 -0.160 RESID 32 (T): CA 61.696 61.696 62.278 -0.582 RESID 32 (T): CB 69.776 69.776 70.881 -1.105 RESID 32 (T): H 8.275 8.275 8.216 0.059 RESID 33 (K): N 120.068 120.068 121.033 -0.965 RESID 33 (K): HA 5.196 5.196 4.894 0.302 RESID 33 (K): CA 54.138 54.138 54.273 -0.135 RESID 33 (K): CB 35.450 35.450 36.340 -0.890 RESID 33 (K): H 7.418 7.418 7.584 -0.166 RESID 34 (A): N 128.412 128.412 127.127 1.285 RESID 34 (A): HA 4.242 4.242 4.478 -0.236 RESID 34 (A): CA 50.728 50.728 51.632 -0.904 RESID 34 (A): CB 17.487 17.487 18.263 -0.776 RESID 34 (A): H 8.652 8.652 8.616 0.036 RESID 35 (P): HA 4.249 4.249 4.354 -0.105 RESID 35 (P): CA 64.902 64.902 63.958 0.944 RESID 35 (P): CB 32.737 32.737 32.309 0.428 RESID 36 (N): N 114.604 114.604 114.775 -0.171 RESID 36 (N): HA 5.118 5.118 4.848 0.270 RESID 36 (N): CA 51.766 51.766 52.070 -0.304 RESID 36 (N): CB 42.006 42.006 41.614 0.392 RESID 36 (N): H 8.461 8.461 7.921 0.540 RESID 37 (V): N 122.749 122.749 121.935 0.814 RESID 37 (V): HA 3.640 3.640 3.968 -0.328 RESID 37 (V): CA 63.885 63.885 62.363 1.522 RESID 37 (V): CB 32.377 32.377 31.284 1.093 RESID 37 (V): H 8.401 8.401 8.456 -0.055 RESID 38 (L): N 127.355 127.355 129.571 -2.216 RESID 38 (L): HA 4.332 4.332 4.343 -0.011 RESID 38 (L): CA 54.051 54.051 54.850 -0.799 RESID 38 (L): CB 41.542 41.542 41.112 0.430 RESID 38 (L): H 8.614 8.614 8.452 0.162 RESID 39 (K): N 121.057 121.057 121.277 -0.220 RESID 39 (K): HA 4.398 4.398 4.543 -0.145 RESID 39 (K): CA 56.150 56.150 54.946 1.204 RESID 39 (K): CB 33.264 33.264 35.452 -2.188 RESID 39 (K): H 7.744 7.744 8.377 -0.633 RESID 40 (G): N 108.549 108.549 110.193 -1.644 RESID 40 (G): CA 44.866 44.866 45.086 -0.220 RESID 40 (G): H 9.081 9.081 8.606 0.475 RESID 41 (N): N 116.858 116.858 116.903 -0.045 RESID 41 (N): HA 5.045 5.045 4.665 0.380 RESID 41 (N): CA 54.501 54.501 53.325 1.176 RESID 41 (N): CB 42.406 42.406 40.035 2.371 RESID 41 (N): H 9.194 9.194 8.457 0.737 RESID 42 (K): N 122.525 122.525 121.750 0.775 RESID 42 (K): HA 4.536 4.536 4.115 0.421 RESID 42 (K): CA 56.312 56.312 55.001 1.311 RESID 42 (K): CB 36.099 36.099 30.825 5.274 RESID 42 (K): H 9.008 9.008 7.858 1.150 RESID 43 (L): N 123.591 123.591 126.051 -2.460 RESID 43 (L): HA 4.286 4.286 4.260 0.026 RESID 43 (L): CA 53.263 53.263 53.942 -0.679 RESID 43 (L): CB 45.258 45.258 43.581 1.677 RESID 43 (L): H 8.646 8.646 8.259 0.387 RESID 44 (Y): N 122.012 122.012 122.239 -0.227 RESID 44 (Y): HA 5.817 5.817 5.566 0.251 RESID 44 (Y): CA 56.192 56.192 56.222 -0.030 RESID 44 (Y): CB 41.330 41.330 41.799 -0.469 RESID 44 (Y): H 8.332 8.332 8.726 -0.394 RESID 45 (V): N 115.435 115.435 119.896 -4.461 RESID 45 (V): HA 5.229 5.229 5.039 0.190 RESID 45 (V): CA 59.920 59.920 61.290 -1.370 RESID 45 (V): CB 37.170 37.170 36.035 1.135 RESID 45 (V): H 8.929 8.929 8.706 0.223 RESID 46 (K): N 125.844 125.844 125.666 0.178 RESID 46 (K): HA 4.860 4.860 4.533 0.327 RESID 46 (K): CA 54.298 54.298 54.331 -0.034 RESID 46 (K): CB 35.443 35.443 33.219 2.224 RESID 46 (K): H 8.572 8.572 8.623 -0.051 RESID 47 (A): N 126.925 126.925 123.449 3.476 RESID 47 (A): HA 5.251 5.251 4.564 0.687 RESID 47 (A): CA 50.712 50.712 52.467 -1.755 RESID 47 (A): CB 23.887 23.887 19.766 4.121 RESID 47 (A): H 9.421 9.421 8.252 1.169 RESID 48 (R): N 122.897 122.897 124.860 -1.963 RESID 48 (R): HA 5.347 5.347 4.252 1.095 RESID 48 (R): CA 55.495 55.495 56.364 -0.869 RESID 48 (R): CB 32.687 32.687 31.479 1.208 RESID 48 (R): H 8.971 8.971 8.396 0.575 RESID 49 (F): N 125.947 125.947 126.078 -0.131 RESID 49 (F): HA 5.036 5.036 5.099 -0.063 RESID 49 (F): CA 55.820 55.820 54.760 1.060 RESID 49 (F): CB 41.379 41.379 38.776 2.603 RESID 49 (F): H 9.532 9.532 8.724 0.808 RESID 50 (M): N 117.441 117.441 123.196 -5.755 RESID 50 (M): HA 5.043 5.043 4.661 0.382 RESID 50 (M): CA 54.494 54.494 54.283 0.211 RESID 50 (M): CB 33.356 33.356 30.971 2.385 RESID 50 (M): H 8.463 8.463 8.886 -0.423 RESID 51 (G): N 110.428 110.428 111.164 -0.736 RESID 51 (G): CA 44.748 44.748 44.400 0.348 RESID 51 (G): H 7.771 7.771 8.103 -0.332 RESID 52 (Y): N 115.879 115.879 120.239 -4.360 RESID 52 (Y): HA 4.635 4.635 4.539 0.096 RESID 52 (Y): CA 58.678 58.678 60.519 -1.841 RESID 52 (Y): CB 41.034 41.034 39.880 1.154 RESID 52 (Y): H 8.714 8.714 9.035 -0.321 RESID 53 (T): N 117.451 117.451 116.747 0.704 RESID 53 (T): HA 4.701 4.701 4.499 0.202 RESID 53 (T): CA 59.819 59.819 61.279 -1.460 RESID 53 (T): CB 70.062 70.062 70.392 -0.330 RESID 53 (T): H 7.561 7.561 8.216 -0.655 RESID 54 (K): N 124.003 124.003 122.773 1.230 RESID 54 (K): HA 4.343 4.343 4.707 -0.364 RESID 54 (K): CA 55.678 55.678 55.859 -0.181 RESID 54 (K): CB 34.155 34.155 33.310 0.845 RESID 54 (K): H 8.531 8.531 8.609 -0.078 RESID 55 (L): N 121.974 121.974 122.318 -0.344 RESID 55 (L): HA 4.519 4.519 4.777 -0.258 RESID 55 (L): CA 56.703 56.703 53.976 2.727 RESID 55 (L): CB 45.182 45.182 43.088 2.094 RESID 55 (L): H 8.099 8.099 7.709 0.390 RESID 56 (T): N 122.441 122.441 118.854 3.587 RESID 56 (T): HA 4.658 4.658 4.399 0.260 RESID 56 (T): CA 62.633 62.633 63.260 -0.627 RESID 56 (T): CB 69.256 69.256 69.831 -0.575 RESID 56 (T): H 7.980 7.980 8.054 -0.074 RESID 57 (V): N 125.097 125.097 127.053 -1.956 RESID 57 (V): HA 4.137 4.137 4.474 -0.337 RESID 57 (V): CA 61.399 61.399 61.152 0.247 RESID 57 (V): CB 35.290 35.290 36.174 -0.884 RESID 57 (V): H 9.314 9.314 9.283 0.031 RESID 58 (I): N 123.690 123.690 123.900 -0.210 RESID 58 (I): HA 4.146 4.146 4.509 -0.363 RESID 58 (I): CA 61.340 61.340 60.692 0.648 RESID 58 (I): CB 41.556 41.556 40.572 0.984 RESID 58 (I): H 7.076 7.076 8.414 -1.338 RESID 59 (T): N 124.920 124.920 122.394 2.526 RESID 59 (T): HA 4.302 4.302 4.117 0.185 RESID 59 (T): CA 64.250 64.250 64.173 0.077 RESID 59 (T): CB 69.107 69.107 69.019 0.088 RESID 59 (T): H 8.981 8.981 8.393 0.588 RESID 60 (G): N 113.283 113.283 108.003 5.280 RESID 60 (G): CA 44.153 44.153 45.794 -1.641 RESID 60 (G): H 8.952 8.952 7.655 1.297 RESID 61 (K): N 119.343 119.343 120.084 -0.741 RESID 61 (K): HA 3.902 3.902 4.153 -0.251 RESID 61 (K): CA 58.796 58.796 57.937 0.859 RESID 61 (K): CB 33.104 33.104 32.434 0.669 RESID 61 (K): H 8.221 8.221 8.136 0.085 RESID 62 (D): N 116.584 116.584 119.824 -3.240 RESID 62 (D): HA 4.346 4.346 4.460 -0.114 RESID 62 (D): CA 55.107 55.107 54.928 0.178 RESID 62 (D): CB 40.311 40.311 40.949 -0.638 RESID 62 (D): H 8.664 8.664 8.112 0.552 RESID 63 (G): N 104.314 104.314 106.402 -2.088 RESID 63 (G): CA 46.108 46.108 45.398 0.710 RESID 63 (G): H 8.081 8.081 7.824 0.257 RESID 64 (K): N 118.980 118.980 118.213 0.767 RESID 64 (K): HA 4.132 4.132 4.452 -0.320 RESID 64 (K): CA 56.052 56.052 53.930 2.122 RESID 64 (K): CB 33.457 33.457 36.431 -2.974 RESID 64 (K): H 7.218 7.218 7.619 -0.401 RESID 65 (N): N 116.561 116.561 120.214 -3.653 RESID 65 (N): HA 4.775 4.775 4.826 -0.051 RESID 65 (N): CA 51.997 51.997 53.640 -1.643 RESID 65 (N): CB 37.931 37.931 39.022 -1.091 RESID 65 (N): H 8.599 8.599 8.559 0.040 RESID 66 (L): N 125.667 125.667 127.115 -1.448 RESID 66 (L): HA 4.282 4.282 4.125 0.157 RESID 66 (L): CA 56.524 56.524 57.771 -1.247 RESID 66 (L): CB 44.040 44.040 41.847 2.193 RESID 66 (L): H 9.476 9.476 8.911 0.565 RESID 67 (L): N 113.902 113.902 117.027 -3.125 RESID 67 (L): HA 4.409 4.409 4.319 0.090 RESID 67 (L): CA 56.196 56.196 57.041 -0.845 RESID 67 (L): CB 42.199 42.199 42.021 0.178 RESID 67 (L): H 7.632 7.632 8.204 -0.572 RESID 68 (Y): N 118.205 118.205 118.277 -0.072 RESID 68 (Y): HA 4.439 4.439 4.677 -0.238 RESID 68 (Y): CA 59.687 59.687 57.581 2.106 RESID 68 (Y): CB 39.234 39.234 39.397 -0.163 RESID 68 (Y): H 7.273 7.273 8.094 -0.821 RESID 69 (N): N 112.856 112.856 118.625 -5.769 RESID 69 (N): HA 4.672 4.672 4.673 -0.001 RESID 69 (N): CA 52.161 52.161 54.171 -2.010 RESID 69 (N): CB 38.723 38.723 41.107 -2.384 RESID 69 (N): H 7.522 7.522 8.128 -0.606 RESID 70 (G): N 104.336 104.336 106.988 -2.652 RESID 70 (G): CA 46.230 46.230 45.735 0.495 RESID 70 (G): H 7.333 7.333 8.004 -0.671 RESID 71 (T): N 115.586 115.586 118.472 -2.886 RESID 71 (T): HA 3.955 3.955 4.259 -0.304 RESID 71 (T): CA 66.395 66.395 63.740 2.655 RESID 71 (T): CB 68.565 68.565 69.246 -0.680 RESID 71 (T): H 7.985 7.985 8.291 -0.306 RESID 72 (A): N 117.985 117.985 124.093 -6.108 RESID 72 (A): HA 5.192 5.192 4.669 0.523 RESID 72 (A): CA 49.762 49.762 51.700 -1.938 RESID 72 (A): CB 23.334 23.334 20.657 2.677 RESID 72 (A): H 7.621 7.621 7.745 -0.124 RESID 73 (K): N 115.606 115.606 121.336 -5.730 RESID 73 (K): HA 4.664 4.664 4.773 -0.109 RESID 73 (K): CA 55.293 55.293 55.982 -0.689 RESID 73 (K): CB 36.902 36.902 36.345 0.557 RESID 73 (K): H 8.527 8.527 8.241 0.286 RESID 74 (M): N 125.163 125.163 126.623 -1.460 RESID 74 (M): HA 4.803 4.803 4.950 -0.147 RESID 74 (M): CA 55.137 55.137 55.874 -0.737 RESID 74 (M): CB 32.012 32.012 32.739 -0.727 RESID 74 (M): H 8.980 8.980 8.976 0.004 RESID 75 (F): N 120.436 120.436 123.518 -3.082 RESID 75 (F): HA 4.858 4.858 4.899 -0.041 RESID 75 (F): CA 56.473 56.473 57.382 -0.909 RESID 75 (F): CB 41.018 41.018 40.103 0.915 RESID 75 (F): H 8.042 8.042 8.677 -0.635 RESID 76 (K): N 121.509 121.509 120.268 1.241 RESID 76 (K): HA 4.217 4.217 4.370 -0.153 RESID 76 (K): CA 56.856 56.856 55.196 1.660 RESID 76 (K): CB 35.568 35.568 34.450 1.118 RESID 76 (K): H 6.939 6.939 7.246 -0.307 RESID 77 (S): N 116.975 116.975 118.198 -1.223 RESID 77 (S): HA 5.264 5.264 5.329 -0.065 RESID 77 (S): CA 56.777 56.777 57.537 -0.760 RESID 77 (S): CB 65.133 65.133 65.311 -0.177 RESID 77 (S): H 8.213 8.213 8.362 -0.149 RESID 78 (D): N 124.581 124.581 124.305 0.276 RESID 78 (D): HA 5.153 5.153 4.864 0.289 RESID 78 (D): CA 53.149 53.149 51.977 1.172 RESID 78 (D): CB 44.246 44.246 44.161 0.085 RESID 78 (D): H 9.438 9.438 8.706 0.732 RESID 79 (A): N 125.561 125.561 119.683 5.878 RESID 79 (A): HA 3.756 3.756 4.545 -0.789 RESID 79 (A): CA 52.943 52.943 50.285 2.658 RESID 79 (A): CB 19.678 19.678 21.654 -1.976 RESID 79 (A): H 8.612 8.612 8.114 0.498 RESID 80 (I): N 122.366 122.366 122.079 0.287 RESID 80 (I): HA 3.892 3.892 4.206 -0.314 RESID 80 (I): CA 60.473 60.473 59.980 0.493 RESID 80 (I): CB 38.791 38.791 38.913 -0.122 RESID 80 (I): H 8.170 8.170 8.211 -0.041 RESID 81 (L): N 125.532 125.532 127.346 -1.814 RESID 81 (L): HA 4.740 4.740 4.711 0.029 RESID 81 (L): CA 53.904 53.904 54.194 -0.290 RESID 81 (L): CB 43.881 43.881 41.996 1.885 RESID 81 (L): H 8.322 8.322 8.390 -0.068 RESID 82 (G): N 108.372 108.372 110.288 -1.916 RESID 82 (G): CA 43.830 43.830 43.696 0.134 RESID 82 (G): H 8.841 8.841 8.684 0.157 RESID 83 (Q): N 120.869 120.869 118.118 2.751 RESID 83 (Q): HA 4.010 4.010 3.987 0.023 RESID 83 (Q): CA 57.694 57.694 58.027 -0.333 RESID 83 (Q): CB 28.845 28.845 28.464 0.381 RESID 83 (Q): H 8.607 8.607 8.557 0.050 RESID 84 (N): N 115.867 115.867 117.337 -1.470 RESID 84 (N): HA 4.389 4.389 4.876 -0.487 RESID 84 (N): CA 54.010 54.010 52.946 1.064 RESID 84 (N): CB 37.554 37.554 39.160 -1.606 RESID 84 (N): H 8.693 8.693 7.701 0.992 RESID 85 (K): N 108.635 108.635 116.290 -7.655 RESID 85 (K): HA 3.503 3.503 3.791 -0.288 RESID 85 (K): CA 58.260 58.260 57.234 1.026 RESID 85 (K): CB 29.406 29.406 30.177 -0.771 RESID 85 (K): H 8.056 8.056 8.036 0.020 RESID 86 (V): N 116.401 116.401 120.178 -3.777 RESID 86 (V): HA 3.961 3.961 3.983 -0.022 RESID 86 (V): CA 61.851 61.851 62.523 -0.672 RESID 86 (V): CB 33.329 33.329 32.105 1.224 RESID 86 (V): H 6.867 6.867 7.591 -0.724 RESID 87 (V): N 125.522 125.522 128.677 -3.155 RESID 87 (V): HA 3.881 3.881 4.033 -0.152 RESID 87 (V): CA 64.044 64.044 62.178 1.867 RESID 87 (V): CB 31.751 31.751 30.042 1.709 RESID 87 (V): H 8.340 8.340 8.687 -0.347 RESID 88 (I): N 120.175 120.175 118.621 1.554 RESID 88 (I): HA 4.417 4.417 4.208 0.209 RESID 88 (I): CA 61.068 61.068 61.610 -0.542 RESID 88 (I): CB 39.827 39.827 38.226 1.601 RESID 88 (I): H 8.441 8.441 7.497 0.944 RESID 89 (G): N 108.028 108.028 105.880 2.148 RESID 89 (G): CA 46.084 46.084 45.082 1.002 RESID 89 (G): H 7.237 7.237 6.962 0.275 RESID 90 (W): N 115.373 115.373 119.781 -4.408 RESID 90 (W): HA 5.214 5.214 5.033 0.181 RESID 90 (W): CA 57.922 57.922 56.791 1.131 RESID 90 (W): CB 35.848 35.848 32.745 3.103 RESID 90 (W): H 9.234 9.234 7.921 1.313 RESID 91 (D): N 121.465 121.465 123.388 -1.923 RESID 91 (D): HA 5.721 5.721 4.229 1.492 RESID 91 (D): CA 54.299 54.299 53.062 1.236 RESID 91 (D): CB 42.900 42.900 39.789 3.111 RESID 91 (D): H 9.127 9.127 8.242 0.885 RESID 92 (K): N 120.982 120.982 122.645 -1.663 RESID 92 (K): HA 4.849 4.849 4.101 0.748 RESID 92 (K): CA 55.367 55.367 54.211 1.156 RESID 92 (K): CB 37.035 37.035 31.541 5.494 RESID 92 (K): H 9.374 9.374 7.509 1.865 RESID 93 (Y): N 118.204 118.204 122.525 -4.321 RESID 93 (Y): HA 5.279 5.279 5.070 0.209 RESID 93 (Y): CA 55.940 55.940 56.410 -0.470 RESID 93 (Y): CB 39.898 39.898 40.430 -0.532 RESID 93 (Y): H 7.840 7.840 8.306 -0.466 RESID 94 (F): N 117.039 117.039 119.917 -2.878 RESID 94 (F): HA 5.810 5.810 5.621 0.189 RESID 94 (F): CA 56.340 56.340 56.559 -0.219 RESID 94 (F): CB 43.479 43.479 43.007 0.472 RESID 94 (F): H 9.448 9.448 8.760 0.688 RESID 95 (E): N 122.322 122.322 124.594 -2.272 RESID 95 (E): HA 4.855 4.855 4.532 0.323 RESID 95 (E): CA 54.866 54.866 56.326 -1.460 RESID 95 (E): CB 33.890 33.890 30.884 3.006 RESID 95 (E): H 9.395 9.395 8.876 0.519 RESID 96 (I): N 124.779 124.779 123.604 1.175 RESID 96 (I): HA 4.629 4.629 4.721 -0.092 RESID 96 (I): CA 58.571 58.571 56.882 1.689 RESID 96 (I): CB 44.206 44.206 39.289 4.917 RESID 96 (I): H 9.298 9.298 8.382 0.916 RESID 97 (P): HA 4.554 4.554 4.434 0.120 RESID 97 (P): CA 63.286 63.286 62.933 0.353 RESID 97 (P): CB 31.647 31.647 32.514 -0.867 RESID 98 (M): N 124.284 124.284 119.491 4.793 RESID 98 (M): HA 3.785 3.785 4.230 -0.445 RESID 98 (M): CA 60.531 60.531 58.945 1.586 RESID 98 (M): CB 33.260 33.260 33.291 -0.031 RESID 98 (M): H 8.441 8.441 8.275 0.166 RESID 99 (D): N 113.716 113.716 120.055 -6.339 RESID 99 (D): HA 4.476 4.476 4.363 0.113 RESID 99 (D): CA 55.636 55.636 56.791 -1.155 RESID 99 (D): CB 40.444 40.444 40.865 -0.421 RESID 99 (D): H 8.722 8.722 8.379 0.343 RESID 100 (A): N 117.791 117.791 120.783 -2.992 RESID 100 (A): HA 4.403 4.403 4.358 0.045 RESID 100 (A): CA 52.322 52.322 52.264 0.057 RESID 100 (A): CB 20.921 20.921 18.554 2.367 RESID 100 (A): H 7.428 7.428 8.277 -0.849 RESID 101 (L): N 117.260 117.260 119.275 -2.015 RESID 101 (L): HA 4.441 4.441 4.132 0.309 RESID 101 (L): CA 54.372 54.372 54.601 -0.229 RESID 101 (L): CB 43.464 43.464 42.515 0.949 RESID 101 (L): H 7.063 7.063 7.605 -0.542 RESID 102 (Q): N 118.762 118.762 118.995 -0.233 RESID 102 (Q): HA 3.831 3.831 4.027 -0.196 RESID 102 (Q): CA 58.069 58.069 58.506 -0.437 RESID 102 (Q): CB 30.266 30.266 29.114 1.152 RESID 102 (Q): H 9.006 9.006 8.811 0.195 RESID 103 (D): N 115.635 115.635 114.196 1.439 RESID 103 (D): HA 4.389 4.389 4.718 -0.329 RESID 103 (D): CA 52.518 52.518 53.643 -1.125 RESID 103 (D): CB 41.524 41.524 42.808 -1.284 RESID 103 (D): H 7.915 7.915 7.940 -0.025 RESID 104 (N): N 116.584 116.584 118.990 -2.406 RESID 104 (N): HA 4.268 4.268 4.166 0.102 RESID 104 (N): CA 51.699 51.699 53.086 -1.387 RESID 104 (N): CB 35.783 35.783 37.493 -1.710 RESID 104 (N): H 7.930 7.930 8.389 -0.459 RESID 105 (S): N 113.212 113.212 112.648 0.564 RESID 105 (S): HA 5.201 5.201 5.034 0.167 RESID 105 (S): CA 57.800 57.800 56.850 0.950 RESID 105 (S): CB 66.764 66.764 66.361 0.403 RESID 105 (S): H 7.787 7.787 7.412 0.375 RESID 106 (I): N 116.188 116.188 120.422 -4.234 RESID 106 (I): HA 4.929 4.929 4.598 0.331 RESID 106 (I): CA 57.011 57.011 59.214 -2.203 RESID 106 (I): CB 42.277 42.277 41.523 0.754 RESID 106 (I): H 8.896 8.896 8.950 -0.054 RESID 107 (Q): N 122.090 122.090 119.881 2.209 RESID 107 (Q): HA 4.264 4.264 4.695 -0.431 RESID 107 (Q): CA 55.521 55.521 55.526 -0.005 RESID 107 (Q): CB 33.421 33.421 31.790 1.631 RESID 107 (Q): H 7.300 7.300 8.300 -1.000 RESID 108 (I): N 125.164 125.164 118.832 6.332 RESID 108 (I): HA 4.322 4.322 4.706 -0.384 RESID 108 (I): CA 60.122 60.122 59.889 0.233 RESID 108 (I): CB 41.073 41.073 42.683 -1.610 RESID 108 (I): H 8.609 8.609 8.385 0.224 RESID 109 (K): N 122.025 122.025 119.001 3.024 RESID 109 (K): HA 5.194 5.194 5.180 0.014 RESID 109 (K): CA 54.037 54.037 54.497 -0.460 RESID 109 (K): CB 36.354 36.354 36.890 -0.536 RESID 109 (K): H 8.217 8.217 8.689 -0.472 RESID 110 (A): N 120.594 120.594 122.395 -1.801 RESID 110 (A): HA 5.240 5.240 4.779 0.461 RESID 110 (A): CA 51.612 51.612 50.323 1.289 RESID 110 (A): CB 23.576 23.576 22.657 0.919 RESID 110 (A): H 8.799 8.799 8.508 0.291 RESID 111 (L): N 121.646 121.646 122.357 -0.711 RESID 111 (L): HA 3.512 3.512 3.759 -0.247 RESID 111 (L): CA 55.346 55.346 54.428 0.918 RESID 111 (L): CB 45.286 45.286 41.920 3.366 RESID 111 (L): H 8.338 8.338 7.352 0.986 RESID 112 (S): N 120.259 120.259 123.550 -3.291 RESID 112 (S): HA 4.696 4.696 4.473 0.223 RESID 112 (S): CA 57.812 57.812 59.321 -1.509 RESID 112 (S): CB 63.515 63.515 63.735 -0.220 RESID 112 (S): H 8.781 8.781 8.753 0.028 RESID 113 (S): N 111.196 111.196 115.586 -4.390 RESID 113 (S): HA 4.376 4.376 4.588 -0.212 RESID 113 (S): CA 57.787 57.787 57.248 0.539 RESID 113 (S): CB 64.507 64.507 63.848 0.659 RESID 113 (S): H 7.714 7.714 7.624 0.090 RESID 114 (G): N 109.379 109.379 116.619 -7.240 RESID 114 (G): CA 47.633 47.633 47.311 0.322 RESID 114 (G): H 8.604 8.604 8.933 -0.329 RESID 115 (T): N 114.961 114.961 114.637 0.324 RESID 115 (T): HA 4.197 4.197 4.601 -0.404 RESID 115 (T): CA 60.982 60.982 60.822 0.160 RESID 115 (T): CB 69.092 69.092 70.465 -1.373 RESID 115 (T): H 8.563 8.563 8.022 0.541 RESID 116 (T): N 118.347 118.347 120.477 -2.130 RESID 116 (T): HA 4.291 4.291 4.298 -0.007 RESID 116 (T): CA 63.325 63.325 65.019 -1.694 RESID 116 (T): CB 70.133 70.133 69.643 0.490 RESID 116 (T): H 8.165 8.165 8.033 0.132 RESID 117 (F): N 124.654 124.654 127.594 -2.940 RESID 117 (F): HA 4.750 4.750 4.988 -0.238 RESID 117 (F): CA 57.862 57.862 56.604 1.258 RESID 117 (F): CB 41.858 41.858 41.217 0.641 RESID 117 (F): H 8.743 8.743 8.510 0.233 RESID 118 (V): N 120.346 120.346 125.635 -5.289 RESID 118 (V): HA 4.172 4.172 3.947 0.225 RESID 118 (V): CA 61.661 61.661 61.933 -0.272 RESID 118 (V): CB 33.699 33.699 33.336 0.363 RESID 118 (V): H 8.982 8.982 8.379 0.603 RESID 119 (Y): N 122.700 122.700 125.150 -2.450 RESID 119 (Y): HA 4.816 4.816 4.971 -0.155 RESID 119 (Y): CA 57.229 57.229 55.748 1.481 RESID 119 (Y): CB 41.474 41.474 39.979 1.495 RESID 119 (Y): H 8.596 8.596 8.255 0.341 RESID 120 (S): N 115.100 115.100 119.021 -3.921 RESID 120 (S): HA 4.787 4.787 4.390 0.397 RESID 120 (S): CA 58.372 58.372 57.591 0.781 RESID 120 (S): CB 65.952 65.952 64.629 1.323 RESID 120 (S): H 8.896 8.896 8.781 0.115 RESID 121 (Q): N 120.667 120.667 119.295 1.372 RESID 121 (Q): HA 4.477 4.477 4.180 0.297 RESID 121 (Q): CA 55.807 55.807 56.247 -0.440 RESID 121 (Q): CB 29.004 29.004 29.254 -0.250 RESID 121 (Q): H 9.890 9.890 8.463 1.427 RESID 122 (K): N 124.483 124.483 124.357 0.126 RESID 122 (K): HA 4.689 4.689 4.727 -0.038 RESID 122 (K): CA 55.656 55.656 55.540 0.116 RESID 122 (K): CB 33.583 33.583 32.814 0.769 RESID 122 (K): H 8.490 8.490 8.498 -0.008 RESID 123 (I): N 125.688 125.688 128.601 -2.913 RESID 123 (I): HA 4.537 4.537 4.584 -0.047 RESID 123 (I): CA 57.407 57.407 58.126 -0.719 RESID 123 (I): CB 38.308 38.308 38.000 0.308 RESID 123 (I): H 8.619 8.619 8.148 0.471 RESID 124 (D): N 126.406 126.406 129.599 -3.193 RESID 124 (D): HA 4.981 4.981 4.715 0.266 RESID 124 (D): CA 54.125 54.125 56.643 -2.518 RESID 124 (D): CB 43.230 43.230 41.753 1.477 RESID 124 (D): H 8.478 8.478 8.278 0.200 RESID 125 (F): N 114.803 114.803 119.634 -4.831 RESID 125 (F): HA 5.054 5.054 5.085 -0.031 RESID 125 (F): CA 55.698 55.698 55.556 0.142 RESID 125 (F): CB 42.598 42.598 42.196 0.403 RESID 125 (F): H 7.887 7.887 8.524 -0.637 RESID 126 (E): N 118.039 118.039 119.974 -1.935 RESID 126 (E): HA 4.607 4.607 4.494 0.113 RESID 126 (E): CA 54.591 54.591 55.012 -0.421 RESID 126 (E): CB 33.121 33.121 32.371 0.750 RESID 126 (E): H 9.213 9.213 8.675 0.538 RESID 127 (R): N 119.397 119.397 122.527 -3.130 RESID 127 (R): HA 4.955 4.955 4.620 0.335 RESID 127 (R): CA 55.330 55.330 55.306 0.024 RESID 127 (R): CB 34.180 34.180 30.413 3.767 RESID 127 (R): H 8.413 8.413 8.725 -0.312 N HA C CA CB H RESID 3 (E): -4.770 -0.118 ----- 2.123 2.065 -0.280 RESID 4 (A): 0.966 0.057 ----- -0.309 1.745 0.100 RESID 5 (L): 2.463 0.229 ----- 0.379 2.498 -0.080 RESID 6 (P): ----- -0.480 ----- 1.074 0.145 ----- RESID 7 (L): -2.551 0.259 ----- 1.112 2.788 -0.069 RESID 8 (Y): -3.277 0.337 ----- -0.549 -0.089 0.133 RESID 9 (Y): 1.831 -0.286 ----- 0.431 0.280 -0.468 RESID 10 (L): -0.203 -0.421 ----- 0.470 0.647 -0.370 RESID 11 (Q): -3.020 -0.010 ----- -1.261 1.917 -0.150 RESID 12 (I): 0.345 0.393 ----- -0.841 1.186 0.652 RESID 13 (T): 8.530 0.729 ----- -3.781 1.218 0.742 RESID 14 (G): 2.910 ----- ----- 1.756 ----- -0.276 RESID 15 (I): -0.367 0.198 ----- 0.827 2.135 0.116 RESID 16 (T): -2.025 -0.389 ----- 0.083 -2.796 -0.138 RESID 17 (S): -2.893 0.298 ----- 1.493 1.933 0.599 RESID 18 (D): -4.032 0.078 ----- -0.571 -1.539 1.177 RESID 19 (G): 2.841 ----- ----- 1.019 ----- 0.102 RESID 20 (N): 2.672 -0.237 ----- -0.031 -3.688 -0.420 RESID 21 (D): -1.296 -0.347 ----- 0.026 0.340 0.021 RESID 22 (F): -6.892 -0.653 ----- 0.699 0.171 -0.696 RESID 23 (A): -3.506 0.204 ----- -0.192 0.224 -0.694 RESID 24 (W): 3.935 -0.527 ----- 1.065 0.270 0.060 RESID 25 (D): 5.714 0.788 ----- -1.381 2.083 0.871 RESID 26 (N): 4.998 -0.030 ----- 1.035 -0.855 0.345 RESID 27 (L): -5.226 0.255 ----- -0.418 2.083 -1.219 RESID 28 (T): -6.277 0.341 ----- -1.048 1.442 -0.087 RESID 29 (S): -2.642 -0.403 ----- 1.252 0.601 -0.172 RESID 30 (S): -1.239 -0.252 ----- 0.721 0.047 0.084 RESID 31 (Q): -1.220 0.134 ----- -0.053 1.150 -0.441 RESID 32 (T): 1.011 -0.160 ----- -0.582 -1.105 0.059 RESID 33 (K): -0.965 0.302 ----- -0.135 -0.890 -0.166 RESID 34 (A): 1.285 -0.236 ----- -0.904 -0.776 0.036 RESID 35 (P): ----- -0.105 ----- 0.944 0.428 ----- RESID 36 (N): -0.171 0.270 ----- -0.304 0.392 0.540 RESID 37 (V): 0.814 -0.328 ----- 1.522 1.093 -0.055 RESID 38 (L): -2.216 -0.011 ----- -0.799 0.430 0.162 RESID 39 (K): -0.220 -0.145 ----- 1.204 -2.188 -0.633 RESID 40 (G): -1.644 ----- ----- -0.220 ----- 0.475 RESID 41 (N): -0.045 0.380 ----- 1.176 2.371 0.737 RESID 42 (K): 0.775 0.421 ----- 1.311 5.274 1.150 RESID 43 (L): -2.460 0.026 ----- -0.679 1.677 0.387 RESID 44 (Y): -0.227 0.251 ----- -0.030 -0.469 -0.394 RESID 45 (V): -4.461 0.190 ----- -1.370 1.135 0.223 RESID 46 (K): 0.178 0.327 ----- -0.034 2.224 -0.051 RESID 47 (A): 3.476 0.687 ----- -1.755 4.121 1.169 RESID 48 (R): -1.963 1.095 ----- -0.869 1.208 0.575 RESID 49 (F): -0.131 -0.063 ----- 1.060 2.603 0.808 RESID 50 (M): -5.755 0.382 ----- 0.211 2.385 -0.423 RESID 51 (G): -0.736 ----- ----- 0.348 ----- -0.332 RESID 52 (Y): -4.360 0.096 ----- -1.841 1.154 -0.321 RESID 53 (T): 0.704 0.202 ----- -1.460 -0.330 -0.655 RESID 54 (K): 1.230 -0.364 ----- -0.181 0.845 -0.078 RESID 55 (L): -0.344 -0.258 ----- 2.727 2.094 0.390 RESID 56 (T): 3.587 0.260 ----- -0.627 -0.575 -0.074 RESID 57 (V): -1.956 -0.337 ----- 0.247 -0.884 0.031 RESID 58 (I): -0.210 -0.363 ----- 0.648 0.984 -1.338 RESID 59 (T): 2.526 0.185 ----- 0.077 0.088 0.588 RESID 60 (G): 5.280 ----- ----- -1.641 ----- 1.297 RESID 61 (K): -0.741 -0.251 ----- 0.859 0.669 0.085 RESID 62 (D): -3.240 -0.114 ----- 0.178 -0.638 0.552 RESID 63 (G): -2.088 ----- ----- 0.710 ----- 0.257 RESID 64 (K): 0.767 -0.320 ----- 2.122 -2.974 -0.401 RESID 65 (N): -3.653 -0.051 ----- -1.643 -1.091 0.040 RESID 66 (L): -1.448 0.157 ----- -1.247 2.193 0.565 RESID 67 (L): -3.125 0.090 ----- -0.845 0.178 -0.572 RESID 68 (Y): -0.072 -0.238 ----- 2.106 -0.163 -0.821 RESID 69 (N): -5.769 -0.001 ----- -2.010 -2.384 -0.606 RESID 70 (G): -2.652 ----- ----- 0.495 ----- -0.671 RESID 71 (T): -2.886 -0.304 ----- 2.655 -0.680 -0.306 RESID 72 (A): -6.108 0.523 ----- -1.938 2.677 -0.124 RESID 73 (K): -5.730 -0.109 ----- -0.689 0.557 0.286 RESID 74 (M): -1.460 -0.147 ----- -0.737 -0.727 0.004 RESID 75 (F): -3.082 -0.041 ----- -0.909 0.915 -0.635 RESID 76 (K): 1.241 -0.153 ----- 1.660 1.118 -0.307 RESID 77 (S): -1.223 -0.065 ----- -0.760 -0.177 -0.149 RESID 78 (D): 0.276 0.289 ----- 1.172 0.085 0.732 RESID 79 (A): 5.878 -0.789 ----- 2.658 -1.976 0.498 RESID 80 (I): 0.287 -0.314 ----- 0.493 -0.122 -0.041 RESID 81 (L): -1.814 0.029 ----- -0.290 1.885 -0.068 RESID 82 (G): -1.916 ----- ----- 0.134 ----- 0.157 RESID 83 (Q): 2.751 0.023 ----- -0.333 0.381 0.050 RESID 84 (N): -1.470 -0.487 ----- 1.064 -1.606 0.992 RESID 85 (K): -7.655 -0.288 ----- 1.026 -0.771 0.020 RESID 86 (V): -3.777 -0.022 ----- -0.672 1.224 -0.724 RESID 87 (V): -3.155 -0.152 ----- 1.867 1.709 -0.347 RESID 88 (I): 1.554 0.209 ----- -0.542 1.601 0.944 RESID 89 (G): 2.148 ----- ----- 1.002 ----- 0.275 RESID 90 (W): -4.408 0.181 ----- 1.131 3.103 1.313 RESID 91 (D): -1.923 1.492 ----- 1.236 3.111 0.885 RESID 92 (K): -1.663 0.748 ----- 1.156 5.494 1.865 RESID 93 (Y): -4.321 0.209 ----- -0.470 -0.532 -0.466 RESID 94 (F): -2.878 0.189 ----- -0.219 0.472 0.688 RESID 95 (E): -2.272 0.323 ----- -1.460 3.006 0.519 RESID 96 (I): 1.175 -0.092 ----- 1.689 4.917 0.916 RESID 97 (P): ----- 0.120 ----- 0.353 -0.867 ----- RESID 98 (M): 4.793 -0.445 ----- 1.586 -0.031 0.166 RESID 99 (D): -6.339 0.113 ----- -1.155 -0.421 0.343 RESID 100 (A): -2.992 0.045 ----- 0.057 2.367 -0.849 RESID 101 (L): -2.015 0.309 ----- -0.229 0.949 -0.542 RESID 102 (Q): -0.233 -0.196 ----- -0.437 1.152 0.195 RESID 103 (D): 1.439 -0.329 ----- -1.125 -1.284 -0.025 RESID 104 (N): -2.406 0.102 ----- -1.387 -1.710 -0.459 RESID 105 (S): 0.564 0.167 ----- 0.950 0.403 0.375 RESID 106 (I): -4.234 0.331 ----- -2.203 0.754 -0.054 RESID 107 (Q): 2.209 -0.431 ----- -0.005 1.631 -1.000 RESID 108 (I): 6.332 -0.384 ----- 0.233 -1.610 0.224 RESID 109 (K): 3.024 0.014 ----- -0.460 -0.536 -0.472 RESID 110 (A): -1.801 0.461 ----- 1.289 0.919 0.291 RESID 111 (L): -0.711 -0.247 ----- 0.918 3.366 0.986 RESID 112 (S): -3.291 0.223 ----- -1.509 -0.220 0.028 RESID 113 (S): -4.390 -0.212 ----- 0.539 0.659 0.090 RESID 114 (G): -7.240 ----- ----- 0.322 ----- -0.329 RESID 115 (T): 0.324 -0.404 ----- 0.160 -1.373 0.541 RESID 116 (T): -2.130 -0.007 ----- -1.694 0.490 0.132 RESID 117 (F): -2.940 -0.238 ----- 1.258 0.641 0.233 RESID 118 (V): -5.289 0.225 ----- -0.272 0.363 0.603 RESID 119 (Y): -2.450 -0.155 ----- 1.481 1.495 0.341 RESID 120 (S): -3.921 0.397 ----- 0.781 1.323 0.115 RESID 121 (Q): 1.372 0.297 ----- -0.440 -0.250 1.427 RESID 122 (K): 0.126 -0.038 ----- 0.116 0.769 -0.008 RESID 123 (I): -2.913 -0.047 ----- -0.719 0.308 0.471 RESID 124 (D): -3.193 0.266 ----- -2.518 1.477 0.200 RESID 125 (F): -4.831 -0.031 ----- 0.142 0.403 -0.637 RESID 126 (E): -1.935 0.113 ----- -0.421 0.750 0.538 RESID 127 (R): -3.130 0.335 ----- 0.024 3.767 -0.312 DATA CS_STAT_INFO N RMS: 3.258 ppm Count: 122 Average Difference: 1.097 +/- 3.080 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 116 Average Difference: -0.029 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 126 Average Difference: -0.085 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 116 Average Difference: -0.672 +/- 1.623 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 122 Average Difference: -0.095 +/- 0.567 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.225 4.225 4.481 -0.256 RESID 2 (A): CA 53.090 53.090 51.913 1.177 RESID 2 (A): CB 19.515 19.515 19.958 -0.443 RESID 3 (E): N 118.137 118.137 122.185 -4.048 RESID 3 (E): HA 4.145 4.145 4.233 -0.088 RESID 3 (E): CA 56.998 56.998 54.721 2.277 RESID 3 (E): CB 30.255 30.255 28.413 1.842 RESID 3 (E): H 8.544 8.544 8.850 -0.306 RESID 4 (A): N 122.826 122.826 121.395 1.431 RESID 4 (A): HA 4.322 4.322 4.283 0.039 RESID 4 (A): CA 52.088 52.088 52.337 -0.249 RESID 4 (A): CB 19.640 19.640 17.826 1.814 RESID 4 (A): H 7.966 7.966 7.663 0.303 RESID 5 (L): N 121.880 121.880 119.543 2.337 RESID 5 (L): HA 4.640 4.640 4.468 0.172 RESID 5 (L): CA 53.103 53.103 52.710 0.393 RESID 5 (L): CB 42.954 42.954 40.636 2.318 RESID 5 (L): H 7.974 7.974 8.089 -0.115 RESID 6 (P): HA 4.260 4.260 4.813 -0.553 RESID 6 (P): CA 63.103 63.103 61.841 1.262 RESID 6 (P): CB 32.731 32.731 32.549 0.182 RESID 7 (L): N 119.980 119.980 122.574 -2.594 RESID 7 (L): HA 4.277 4.277 4.029 0.248 RESID 7 (L): CA 56.196 56.196 55.897 0.299 RESID 7 (L): CB 44.044 44.044 41.870 2.174 RESID 7 (L): H 7.929 7.929 8.264 -0.335 RESID 8 (Y): N 119.529 119.529 122.554 -3.025 RESID 8 (Y): HA 4.970 4.970 4.905 0.065 RESID 8 (Y): CA 55.908 55.908 56.101 -0.193 RESID 8 (Y): CB 39.005 39.005 39.474 -0.469 RESID 8 (Y): H 8.357 8.357 8.403 -0.046 RESID 9 (Y): N 122.356 122.356 120.184 2.172 RESID 9 (Y): HA 4.432 4.432 4.724 -0.292 RESID 9 (Y): CA 58.389 58.389 57.488 0.901 RESID 9 (Y): CB 42.339 42.339 41.938 0.401 RESID 9 (Y): H 7.075 7.075 7.668 -0.593 RESID 10 (L): N 128.807 128.807 129.330 -0.523 RESID 10 (L): HA 4.961 4.961 4.775 0.186 RESID 10 (L): CA 54.047 54.047 53.624 0.423 RESID 10 (L): CB 45.521 45.521 44.377 1.144 RESID 10 (L): H 7.798 7.798 8.232 -0.434 RESID 11 (Q): N 121.025 121.025 123.218 -2.193 RESID 11 (Q): HA 4.416 4.416 4.600 -0.184 RESID 11 (Q): CA 54.289 54.289 54.849 -0.560 RESID 11 (Q): CB 34.098 34.098 32.227 1.871 RESID 11 (Q): H 8.008 8.008 7.725 0.283 RESID 12 (I): N 125.160 125.160 125.869 -0.709 RESID 12 (I): HA 4.249 4.249 3.746 0.503 RESID 12 (I): CA 63.553 63.553 63.592 -0.039 RESID 12 (I): CB 38.447 38.447 37.341 1.106 RESID 12 (I): H 9.732 9.732 9.040 0.692 RESID 13 (T): N 117.703 117.703 108.577 9.126 RESID 13 (T): HA 4.701 4.701 3.913 0.788 RESID 13 (T): CA 61.698 61.698 65.277 -3.579 RESID 13 (T): CB 69.497 69.497 68.236 1.261 RESID 13 (T): H 9.296 9.296 8.543 0.753 RESID 14 (G): N 110.292 110.292 106.951 3.341 RESID 14 (G): CA 46.544 46.544 44.951 1.593 RESID 14 (G): H 7.996 7.996 8.035 -0.039 RESID 15 (I): N 120.779 120.779 121.256 -0.477 RESID 15 (I): HA 5.676 5.676 5.653 0.023 RESID 15 (I): CA 60.444 60.444 59.914 0.530 RESID 15 (I): CB 44.301 44.301 42.015 2.286 RESID 15 (I): H 9.027 9.027 8.827 0.200 RESID 16 (T): N 117.111 117.111 119.242 -2.131 RESID 16 (T): HA 4.127 4.127 4.560 -0.433 RESID 16 (T): CA 60.966 60.966 60.293 0.673 RESID 16 (T): CB 67.596 67.596 69.594 -1.998 RESID 16 (T): H 8.638 8.638 9.119 -0.481 RESID 17 (S): N 111.373 111.373 113.062 -1.689 RESID 17 (S): HA 5.502 5.502 4.856 0.646 RESID 17 (S): CA 57.321 57.321 56.530 0.791 RESID 17 (S): CB 66.997 66.997 66.596 0.401 RESID 17 (S): H 8.606 8.606 7.933 0.673 RESID 18 (D): N 119.183 119.183 122.329 -3.146 RESID 18 (D): HA 3.403 3.403 4.179 -0.776 RESID 18 (D): CA 56.382 56.382 57.064 -0.682 RESID 18 (D): CB 39.421 39.421 40.863 -1.442 RESID 18 (D): H 9.272 9.272 8.050 1.222 RESID 19 (G): N 108.000 108.000 104.668 3.332 RESID 19 (G): CA 46.455 46.455 45.323 1.132 RESID 19 (G): H 7.880 7.880 7.737 0.143 RESID 20 (N): N 120.069 120.069 118.678 1.391 RESID 20 (N): HA 4.619 4.619 4.877 -0.258 RESID 20 (N): CA 52.236 52.236 51.779 0.457 RESID 20 (N): CB 36.085 36.085 39.678 -3.593 RESID 20 (N): H 6.957 6.957 7.766 -0.809 RESID 21 (D): N 117.270 117.270 119.933 -2.663 RESID 21 (D): HA 4.108 4.108 4.411 -0.303 RESID 21 (D): CA 55.822 55.822 55.870 -0.048 RESID 21 (D): CB 39.251 39.251 39.980 -0.729 RESID 21 (D): H 7.859 7.859 8.292 -0.433 RESID 22 (F): N 105.457 105.457 112.171 -6.714 RESID 22 (F): HA 3.230 3.230 3.800 -0.570 RESID 22 (F): CA 59.664 59.664 58.488 1.176 RESID 22 (F): CB 36.228 36.228 35.713 0.515 RESID 22 (F): H 6.915 6.915 7.723 -0.808 RESID 23 (A): N 118.515 118.515 122.016 -3.501 RESID 23 (A): HA 4.434 4.434 4.177 0.257 RESID 23 (A): CA 51.650 51.650 51.954 -0.304 RESID 23 (A): CB 17.963 17.963 17.647 0.316 RESID 23 (A): H 6.692 6.692 7.622 -0.930 RESID 24 (W): N 129.573 129.573 124.190 5.383 RESID 24 (W): HA 3.946 3.946 4.507 -0.561 RESID 24 (W): CA 59.969 59.969 58.855 1.114 RESID 24 (W): CB 29.788 29.788 29.819 -0.031 RESID 24 (W): H 8.660 8.660 7.852 0.808 RESID 25 (D): N 122.318 122.318 116.773 5.545 RESID 25 (D): HA 5.139 5.139 4.242 0.897 RESID 25 (D): CA 54.279 54.279 55.424 -1.145 RESID 25 (D): CB 42.699 42.699 40.546 2.153 RESID 25 (D): H 9.024 9.024 8.313 0.711 RESID 26 (N): N 121.192 121.192 119.276 1.916 RESID 26 (N): HA 5.113 5.113 4.583 0.530 RESID 26 (N): CA 53.635 53.635 53.766 -0.131 RESID 26 (N): CB 39.832 39.832 38.669 1.163 RESID 26 (N): H 8.724 8.724 8.472 0.252 RESID 27 (L): N 120.887 120.887 124.134 -3.247 RESID 27 (L): HA 4.965 4.965 4.339 0.626 RESID 27 (L): CA 53.516 53.516 55.271 -1.755 RESID 27 (L): CB 45.143 45.143 42.382 2.761 RESID 27 (L): H 7.717 7.717 7.725 -0.008 RESID 28 (T): N 111.864 111.864 116.092 -4.228 RESID 28 (T): HA 4.645 4.645 4.273 0.372 RESID 28 (T): CA 60.667 60.667 62.487 -1.820 RESID 28 (T): CB 71.081 71.081 69.278 1.803 RESID 28 (T): H 8.503 8.503 8.270 0.233 RESID 29 (S): N 114.057 114.057 117.088 -3.031 RESID 29 (S): HA 4.145 4.145 4.258 -0.113 RESID 29 (S): CA 61.268 61.268 60.743 0.525 RESID 29 (S): CB 63.402 63.402 63.033 0.369 RESID 29 (S): H 8.632 8.632 8.573 0.059 RESID 30 (S): N 111.758 111.758 116.988 -5.230 RESID 30 (S): HA 4.438 4.438 4.665 -0.227 RESID 30 (S): CA 58.571 58.571 57.608 0.963 RESID 30 (S): CB 63.762 63.762 62.500 1.262 RESID 30 (S): H 7.840 7.840 8.164 -0.324 RESID 31 (Q): N 121.686 121.686 123.023 -1.337 RESID 31 (Q): HA 4.330 4.330 4.156 0.174 RESID 31 (Q): CA 57.007 57.007 57.391 -0.384 RESID 31 (Q): CB 30.579 30.579 29.611 0.968 RESID 31 (Q): H 7.385 7.385 7.652 -0.267 RESID 32 (T): N 110.118 110.118 111.570 -1.452 RESID 32 (T): HA 4.594 4.594 4.647 -0.053 RESID 32 (T): CA 61.696 61.696 61.440 0.256 RESID 32 (T): CB 69.776 69.776 70.505 -0.729 RESID 32 (T): H 8.275 8.275 8.462 -0.187 RESID 33 (K): N 120.068 120.068 120.946 -0.878 RESID 33 (K): HA 5.196 5.196 4.578 0.618 RESID 33 (K): CA 54.138 54.138 54.977 -0.839 RESID 33 (K): CB 35.450 35.450 36.087 -0.638 RESID 33 (K): H 7.418 7.418 7.415 0.003 RESID 34 (A): N 128.412 128.412 125.979 2.433 RESID 34 (A): HA 4.242 4.242 4.421 -0.179 RESID 34 (A): CA 50.728 50.728 51.154 -0.426 RESID 34 (A): CB 17.487 17.487 18.095 -0.608 RESID 34 (A): H 8.652 8.652 8.559 0.093 RESID 35 (P): HA 4.249 4.249 4.390 -0.141 RESID 35 (P): CA 64.902 64.902 64.102 0.800 RESID 35 (P): CB 32.737 32.737 32.388 0.349 RESID 36 (N): N 114.604 114.604 115.594 -0.990 RESID 36 (N): HA 5.118 5.118 4.889 0.229 RESID 36 (N): CA 51.766 51.766 52.136 -0.370 RESID 36 (N): CB 42.006 42.006 41.804 0.202 RESID 36 (N): H 8.461 8.461 7.995 0.466 RESID 37 (V): N 122.749 122.749 121.186 1.563 RESID 37 (V): HA 3.640 3.640 4.021 -0.381 RESID 37 (V): CA 63.885 63.885 63.059 0.827 RESID 37 (V): CB 32.377 32.377 31.713 0.664 RESID 37 (V): H 8.401 8.401 8.546 -0.145 RESID 38 (L): N 127.355 127.355 130.573 -3.218 RESID 38 (L): HA 4.332 4.332 4.315 0.017 RESID 38 (L): CA 54.051 54.051 54.676 -0.625 RESID 38 (L): CB 41.542 41.542 40.547 0.995 RESID 38 (L): H 8.614 8.614 8.085 0.529 RESID 39 (K): N 121.057 121.057 122.539 -1.482 RESID 39 (K): HA 4.398 4.398 4.674 -0.276 RESID 39 (K): CA 56.150 56.150 56.408 -0.258 RESID 39 (K): CB 33.264 33.264 32.910 0.353 RESID 39 (K): H 7.744 7.744 8.327 -0.583 RESID 40 (G): N 108.549 108.549 109.808 -1.259 RESID 40 (G): CA 44.866 44.866 45.470 -0.604 RESID 40 (G): H 9.081 9.081 8.875 0.206 RESID 41 (N): N 116.858 116.858 117.854 -0.996 RESID 41 (N): HA 5.045 5.045 4.706 0.339 RESID 41 (N): CA 54.501 54.501 53.394 1.107 RESID 41 (N): CB 42.406 42.406 39.854 2.552 RESID 41 (N): H 9.194 9.194 8.499 0.695 RESID 42 (K): N 122.525 122.525 120.856 1.669 RESID 42 (K): HA 4.536 4.536 4.012 0.524 RESID 42 (K): CA 56.312 56.312 55.949 0.363 RESID 42 (K): CB 36.099 36.099 31.178 4.921 RESID 42 (K): H 9.008 9.008 7.643 1.365 RESID 43 (L): N 123.591 123.591 127.749 -4.158 RESID 43 (L): HA 4.286 4.286 4.389 -0.103 RESID 43 (L): CA 53.263 53.263 53.184 0.079 RESID 43 (L): CB 45.258 45.258 42.635 2.623 RESID 43 (L): H 8.646 8.646 8.485 0.161 RESID 44 (Y): N 122.012 122.012 123.868 -1.856 RESID 44 (Y): HA 5.817 5.817 5.051 0.766 RESID 44 (Y): CA 56.192 56.192 57.175 -0.983 RESID 44 (Y): CB 41.330 41.330 38.406 2.924 RESID 44 (Y): H 8.332 8.332 8.246 0.086 RESID 45 (V): N 115.435 115.435 122.504 -7.069 RESID 45 (V): HA 5.229 5.229 4.862 0.367 RESID 45 (V): CA 59.920 59.920 61.121 -1.201 RESID 45 (V): CB 37.170 37.170 34.495 2.675 RESID 45 (V): H 8.929 8.929 8.463 0.466 RESID 46 (K): N 125.844 125.844 125.781 0.063 RESID 46 (K): HA 4.860 4.860 4.080 0.780 RESID 46 (K): CA 54.298 54.298 54.637 -0.339 RESID 46 (K): CB 35.443 35.443 32.995 2.448 RESID 46 (K): H 8.572 8.572 8.807 -0.235 RESID 47 (A): N 126.925 126.925 127.548 -0.623 RESID 47 (A): HA 5.251 5.251 4.984 0.267 RESID 47 (A): CA 50.712 50.712 50.237 0.475 RESID 47 (A): CB 23.887 23.887 22.532 1.355 RESID 47 (A): H 9.421 9.421 8.054 1.367 RESID 48 (R): N 122.897 122.897 123.987 -1.090 RESID 48 (R): HA 5.347 5.347 4.602 0.745 RESID 48 (R): CA 55.495 55.495 54.744 0.751 RESID 48 (R): CB 32.687 32.687 30.680 2.007 RESID 48 (R): H 8.971 8.971 8.218 0.753 RESID 49 (F): N 125.947 125.947 127.999 -2.052 RESID 49 (F): HA 5.036 5.036 5.121 -0.085 RESID 49 (F): CA 55.820 55.820 56.835 -1.015 RESID 49 (F): CB 41.379 41.379 39.845 1.534 RESID 49 (F): H 9.532 9.532 8.206 1.326 RESID 50 (M): N 117.441 117.441 123.085 -5.644 RESID 50 (M): HA 5.043 5.043 4.919 0.124 RESID 50 (M): CA 54.494 54.494 53.766 0.728 RESID 50 (M): CB 33.356 33.356 32.754 0.602 RESID 50 (M): H 8.463 8.463 8.505 -0.042 RESID 51 (G): N 110.428 110.428 111.098 -0.670 RESID 51 (G): CA 44.748 44.748 44.315 0.433 RESID 51 (G): H 7.771 7.771 8.264 -0.493 RESID 52 (Y): N 115.879 115.879 119.951 -4.072 RESID 52 (Y): HA 4.635 4.635 4.673 -0.038 RESID 52 (Y): CA 58.678 58.678 60.589 -1.911 RESID 52 (Y): CB 41.034 41.034 39.851 1.183 RESID 52 (Y): H 8.714 8.714 8.849 -0.135 RESID 53 (T): N 117.451 117.451 116.666 0.785 RESID 53 (T): HA 4.701 4.701 4.573 0.128 RESID 53 (T): CA 59.819 59.819 61.126 -1.306 RESID 53 (T): CB 70.062 70.062 70.459 -0.397 RESID 53 (T): H 7.561 7.561 8.386 -0.825 RESID 54 (K): N 124.003 124.003 124.188 -0.185 RESID 54 (K): HA 4.343 4.343 4.555 -0.212 RESID 54 (K): CA 55.678 55.678 55.607 0.071 RESID 54 (K): CB 34.155 34.155 33.286 0.869 RESID 54 (K): H 8.531 8.531 8.647 -0.116 RESID 55 (L): N 121.974 121.974 122.492 -0.518 RESID 55 (L): HA 4.519 4.519 4.616 -0.097 RESID 55 (L): CA 56.703 56.703 54.528 2.175 RESID 55 (L): CB 45.182 45.182 43.252 1.930 RESID 55 (L): H 8.099 8.099 7.602 0.497 RESID 56 (T): N 122.441 122.441 119.818 2.623 RESID 56 (T): HA 4.658 4.658 4.727 -0.069 RESID 56 (T): CA 62.633 62.633 61.368 1.265 RESID 56 (T): CB 69.256 69.256 70.563 -1.307 RESID 56 (T): H 7.980 7.980 8.482 -0.502 RESID 57 (V): N 125.097 125.097 127.051 -1.954 RESID 57 (V): HA 4.137 4.137 4.500 -0.363 RESID 57 (V): CA 61.399 61.399 61.377 0.022 RESID 57 (V): CB 35.290 35.290 35.308 -0.018 RESID 57 (V): H 9.314 9.314 9.309 0.005 RESID 58 (I): N 123.690 123.690 124.967 -1.277 RESID 58 (I): HA 4.146 4.146 4.331 -0.185 RESID 58 (I): CA 61.340 61.340 61.127 0.213 RESID 58 (I): CB 41.556 41.556 39.636 1.920 RESID 58 (I): H 7.076 7.076 8.705 -1.629 RESID 59 (T): N 124.920 124.920 121.985 2.935 RESID 59 (T): HA 4.302 4.302 4.326 -0.024 RESID 59 (T): CA 64.250 64.250 63.967 0.284 RESID 59 (T): CB 69.107 69.107 69.183 -0.076 RESID 59 (T): H 8.981 8.981 8.747 0.234 RESID 60 (G): N 113.283 113.283 108.005 5.278 RESID 60 (G): CA 44.153 44.153 45.430 -1.277 RESID 60 (G): H 8.952 8.952 7.579 1.373 RESID 61 (K): N 119.343 119.343 121.227 -1.884 RESID 61 (K): HA 3.902 3.902 4.075 -0.173 RESID 61 (K): CA 58.796 58.796 58.566 0.230 RESID 61 (K): CB 33.104 33.104 32.294 0.810 RESID 61 (K): H 8.221 8.221 8.106 0.115 RESID 62 (D): N 116.584 116.584 117.680 -1.096 RESID 62 (D): HA 4.346 4.346 4.566 -0.220 RESID 62 (D): CA 55.107 55.107 54.914 0.193 RESID 62 (D): CB 40.311 40.311 40.718 -0.407 RESID 62 (D): H 8.664 8.664 8.277 0.387 RESID 63 (G): N 104.314 104.314 106.093 -1.779 RESID 63 (G): CA 46.108 46.108 45.568 0.540 RESID 63 (G): H 8.081 8.081 7.688 0.393 RESID 64 (K): N 118.980 118.980 118.779 0.201 RESID 64 (K): HA 4.132 4.132 4.491 -0.359 RESID 64 (K): CA 56.052 56.052 54.022 2.030 RESID 64 (K): CB 33.457 33.457 35.991 -2.534 RESID 64 (K): H 7.218 7.218 7.841 -0.623 RESID 65 (N): N 116.561 116.561 122.499 -5.938 RESID 65 (N): HA 4.775 4.775 4.628 0.147 RESID 65 (N): CA 51.997 51.997 53.912 -1.915 RESID 65 (N): CB 37.931 37.931 38.401 -0.470 RESID 65 (N): H 8.599 8.599 8.694 -0.095 RESID 66 (L): N 125.667 125.667 126.655 -0.988 RESID 66 (L): HA 4.282 4.282 3.984 0.298 RESID 66 (L): CA 56.524 56.524 58.117 -1.593 RESID 66 (L): CB 44.040 44.040 41.936 2.104 RESID 66 (L): H 9.476 9.476 9.050 0.426 RESID 67 (L): N 113.902 113.902 115.393 -1.491 RESID 67 (L): HA 4.409 4.409 4.387 0.022 RESID 67 (L): CA 56.196 56.196 57.008 -0.812 RESID 67 (L): CB 42.199 42.199 41.829 0.370 RESID 67 (L): H 7.632 7.632 8.137 -0.505 RESID 68 (Y): N 118.205 118.205 117.870 0.335 RESID 68 (Y): HA 4.439 4.439 4.508 -0.069 RESID 68 (Y): CA 59.687 59.687 58.836 0.851 RESID 68 (Y): CB 39.234 39.234 38.960 0.274 RESID 68 (Y): H 7.273 7.273 7.940 -0.667 RESID 69 (N): N 112.856 112.856 118.057 -5.201 RESID 69 (N): HA 4.672 4.672 5.047 -0.375 RESID 69 (N): CA 52.161 52.161 53.538 -1.377 RESID 69 (N): CB 38.723 38.723 40.391 -1.668 RESID 69 (N): H 7.522 7.522 8.075 -0.553 RESID 70 (G): N 104.336 104.336 107.398 -3.062 RESID 70 (G): CA 46.230 46.230 45.944 0.286 RESID 70 (G): H 7.333 7.333 8.266 -0.933 RESID 71 (T): N 115.586 115.586 116.646 -1.060 RESID 71 (T): HA 3.955 3.955 4.243 -0.288 RESID 71 (T): CA 66.395 66.395 63.027 3.368 RESID 71 (T): CB 68.565 68.565 69.291 -0.726 RESID 71 (T): H 7.985 7.985 8.283 -0.298 RESID 72 (A): N 117.985 117.985 125.894 -7.909 RESID 72 (A): HA 5.192 5.192 4.412 0.780 RESID 72 (A): CA 49.762 49.762 52.602 -2.840 RESID 72 (A): CB 23.334 23.334 19.472 3.862 RESID 72 (A): H 7.621 7.621 8.228 -0.607 RESID 73 (K): N 115.606 115.606 122.994 -7.388 RESID 73 (K): HA 4.664 4.664 4.711 -0.047 RESID 73 (K): CA 55.293 55.293 55.747 -0.454 RESID 73 (K): CB 36.902 36.902 35.882 1.020 RESID 73 (K): H 8.527 8.527 8.513 0.014 RESID 74 (M): N 125.163 125.163 121.836 3.327 RESID 74 (M): HA 4.803 4.803 4.905 -0.102 RESID 74 (M): CA 55.137 55.137 55.019 0.118 RESID 74 (M): CB 32.012 32.012 33.524 -1.512 RESID 74 (M): H 8.980 8.980 8.767 0.213 RESID 75 (F): N 120.436 120.436 122.415 -1.979 RESID 75 (F): HA 4.858 4.858 4.937 -0.079 RESID 75 (F): CA 56.473 56.473 56.165 0.308 RESID 75 (F): CB 41.018 41.018 39.682 1.336 RESID 75 (F): H 8.042 8.042 8.637 -0.595 RESID 76 (K): N 121.509 121.509 120.874 0.635 RESID 76 (K): HA 4.217 4.217 4.348 -0.131 RESID 76 (K): CA 56.856 56.856 55.956 0.900 RESID 76 (K): CB 35.568 35.568 34.501 1.067 RESID 76 (K): H 6.939 6.939 7.562 -0.623 RESID 77 (S): N 116.975 116.975 119.590 -2.615 RESID 77 (S): HA 5.264 5.264 5.332 -0.068 RESID 77 (S): CA 56.777 56.777 57.409 -0.632 RESID 77 (S): CB 65.133 65.133 64.242 0.891 RESID 77 (S): H 8.213 8.213 8.398 -0.185 RESID 78 (D): N 124.581 124.581 125.328 -0.747 RESID 78 (D): HA 5.153 5.153 4.836 0.317 RESID 78 (D): CA 53.149 53.149 53.698 -0.549 RESID 78 (D): CB 44.246 44.246 43.035 1.211 RESID 78 (D): H 9.438 9.438 8.179 1.259 RESID 79 (A): N 125.561 125.561 122.737 2.824 RESID 79 (A): HA 3.756 3.756 4.570 -0.814 RESID 79 (A): CA 52.943 52.943 51.359 1.584 RESID 79 (A): CB 19.678 19.678 21.062 -1.384 RESID 79 (A): H 8.612 8.612 8.380 0.232 RESID 80 (I): N 122.366 122.366 121.002 1.364 RESID 80 (I): HA 3.892 3.892 4.279 -0.387 RESID 80 (I): CA 60.473 60.473 60.517 -0.044 RESID 80 (I): CB 38.791 38.791 40.758 -1.967 RESID 80 (I): H 8.170 8.170 8.014 0.156 RESID 81 (L): N 125.532 125.532 124.959 0.573 RESID 81 (L): HA 4.740 4.740 5.134 -0.394 RESID 81 (L): CA 53.904 53.904 52.433 1.471 RESID 81 (L): CB 43.881 43.881 43.315 0.566 RESID 81 (L): H 8.322 8.322 8.394 -0.072 RESID 82 (G): N 108.372 108.372 108.741 -0.369 RESID 82 (G): CA 43.830 43.830 46.613 -2.783 RESID 82 (G): H 8.841 8.841 8.764 0.077 RESID 83 (Q): N 120.869 120.869 117.304 3.565 RESID 83 (Q): HA 4.010 4.010 4.284 -0.274 RESID 83 (Q): CA 57.694 57.694 55.933 1.761 RESID 83 (Q): CB 28.845 28.845 28.941 -0.096 RESID 83 (Q): H 8.607 8.607 8.144 0.463 RESID 84 (N): N 115.867 115.867 121.212 -5.345 RESID 84 (N): HA 4.389 4.389 4.712 -0.323 RESID 84 (N): CA 54.010 54.010 53.295 0.714 RESID 84 (N): CB 37.554 37.554 37.352 0.202 RESID 84 (N): H 8.693 8.693 8.521 0.172 RESID 85 (K): N 108.635 108.635 116.071 -7.436 RESID 85 (K): HA 3.503 3.503 3.874 -0.371 RESID 85 (K): CA 58.260 58.260 56.980 1.280 RESID 85 (K): CB 29.406 29.406 30.843 -1.437 RESID 85 (K): H 8.056 8.056 7.963 0.093 RESID 86 (V): N 116.401 116.401 118.383 -1.982 RESID 86 (V): HA 3.961 3.961 4.196 -0.235 RESID 86 (V): CA 61.851 61.851 60.140 1.711 RESID 86 (V): CB 33.329 33.329 33.404 -0.075 RESID 86 (V): H 6.867 6.867 7.532 -0.665 RESID 87 (V): N 125.522 125.522 129.667 -4.145 RESID 87 (V): HA 3.881 3.881 3.977 -0.096 RESID 87 (V): CA 64.044 64.044 62.604 1.440 RESID 87 (V): CB 31.751 31.751 30.098 1.653 RESID 87 (V): H 8.340 8.340 8.597 -0.257 RESID 88 (I): N 120.175 120.175 118.817 1.358 RESID 88 (I): HA 4.417 4.417 4.035 0.382 RESID 88 (I): CA 61.068 61.068 62.013 -0.945 RESID 88 (I): CB 39.827 39.827 38.334 1.493 RESID 88 (I): H 8.441 8.441 7.740 0.701 RESID 89 (G): N 108.028 108.028 105.239 2.789 RESID 89 (G): CA 46.084 46.084 45.112 0.972 RESID 89 (G): H 7.237 7.237 7.271 -0.034 RESID 90 (W): N 115.373 115.373 117.365 -1.992 RESID 90 (W): HA 5.214 5.214 5.050 0.164 RESID 90 (W): CA 57.922 57.922 56.651 1.271 RESID 90 (W): CB 35.848 35.848 33.988 1.860 RESID 90 (W): H 9.234 9.234 8.366 0.868 RESID 91 (D): N 121.465 121.465 121.432 0.033 RESID 91 (D): HA 5.721 5.721 4.836 0.885 RESID 91 (D): CA 54.299 54.299 53.060 1.239 RESID 91 (D): CB 42.900 42.900 41.131 1.769 RESID 91 (D): H 9.127 9.127 8.764 0.363 RESID 92 (K): N 120.982 120.982 126.267 -5.285 RESID 92 (K): HA 4.849 4.849 4.429 0.420 RESID 92 (K): CA 55.367 55.367 54.860 0.507 RESID 92 (K): CB 37.035 37.035 31.663 5.372 RESID 92 (K): H 9.374 9.374 7.734 1.640 RESID 93 (Y): N 118.204 118.204 124.402 -6.198 RESID 93 (Y): HA 5.279 5.279 5.069 0.210 RESID 93 (Y): CA 55.940 55.940 57.833 -1.893 RESID 93 (Y): CB 39.898 39.898 39.716 0.182 RESID 93 (Y): H 7.840 7.840 7.717 0.123 RESID 94 (F): N 117.039 117.039 117.205 -0.166 RESID 94 (F): HA 5.810 5.810 5.341 0.469 RESID 94 (F): CA 56.340 56.340 57.004 -0.664 RESID 94 (F): CB 43.479 43.479 44.100 -0.621 RESID 94 (F): H 9.448 9.448 8.507 0.941 RESID 95 (E): N 122.322 122.322 120.804 1.518 RESID 95 (E): HA 4.855 4.855 4.838 0.017 RESID 95 (E): CA 54.866 54.866 55.417 -0.551 RESID 95 (E): CB 33.890 33.890 29.303 4.587 RESID 95 (E): H 9.395 9.395 9.133 0.262 RESID 96 (I): N 124.779 124.779 121.747 3.032 RESID 96 (I): HA 4.629 4.629 4.106 0.523 RESID 96 (I): CA 58.571 58.571 60.260 -1.689 RESID 96 (I): CB 44.206 44.206 37.653 6.553 RESID 96 (I): H 9.298 9.298 7.479 1.819 RESID 97 (P): HA 4.554 4.554 4.547 0.007 RESID 97 (P): CA 63.286 63.286 63.019 0.267 RESID 97 (P): CB 31.647 31.647 32.842 -1.195 RESID 98 (M): N 124.284 124.284 116.476 7.808 RESID 98 (M): HA 3.785 3.785 4.479 -0.694 RESID 98 (M): CA 60.531 60.531 58.530 2.001 RESID 98 (M): CB 33.260 33.260 33.773 -0.513 RESID 98 (M): H 8.441 8.441 8.104 0.337 RESID 99 (D): N 113.716 113.716 119.768 -6.052 RESID 99 (D): HA 4.476 4.476 4.452 0.024 RESID 99 (D): CA 55.636 55.636 56.068 -0.432 RESID 99 (D): CB 40.444 40.444 41.024 -0.580 RESID 99 (D): H 8.722 8.722 8.685 0.037 RESID 100 (A): N 117.791 117.791 120.228 -2.437 RESID 100 (A): HA 4.403 4.403 4.371 0.032 RESID 100 (A): CA 52.322 52.322 52.151 0.171 RESID 100 (A): CB 20.921 20.921 18.849 2.072 RESID 100 (A): H 7.428 7.428 8.096 -0.668 RESID 101 (L): N 117.260 117.260 119.205 -1.945 RESID 101 (L): HA 4.441 4.441 4.289 0.152 RESID 101 (L): CA 54.372 54.372 54.359 0.013 RESID 101 (L): CB 43.464 43.464 42.731 0.733 RESID 101 (L): H 7.063 7.063 7.984 -0.921 RESID 102 (Q): N 118.762 118.762 119.476 -0.714 RESID 102 (Q): HA 3.831 3.831 4.109 -0.278 RESID 102 (Q): CA 58.069 58.069 57.708 0.361 RESID 102 (Q): CB 30.266 30.266 29.070 1.196 RESID 102 (Q): H 9.006 9.006 8.670 0.336 RESID 103 (D): N 115.635 115.635 117.562 -1.927 RESID 103 (D): HA 4.389 4.389 4.827 -0.438 RESID 103 (D): CA 52.518 52.518 53.144 -0.625 RESID 103 (D): CB 41.524 41.524 43.312 -1.788 RESID 103 (D): H 7.915 7.915 8.199 -0.284 RESID 104 (N): N 116.584 116.584 120.369 -3.785 RESID 104 (N): HA 4.268 4.268 4.200 0.068 RESID 104 (N): CA 51.699 51.699 53.084 -1.385 RESID 104 (N): CB 35.783 35.783 37.220 -1.437 RESID 104 (N): H 7.930 7.930 8.646 -0.716 RESID 105 (S): N 113.212 113.212 111.711 1.501 RESID 105 (S): HA 5.201 5.201 5.136 0.065 RESID 105 (S): CA 57.800 57.800 56.937 0.863 RESID 105 (S): CB 66.764 66.764 66.203 0.561 RESID 105 (S): H 7.787 7.787 7.626 0.161 RESID 106 (I): N 116.188 116.188 122.863 -6.675 RESID 106 (I): HA 4.929 4.929 4.429 0.500 RESID 106 (I): CA 57.011 57.011 60.051 -3.040 RESID 106 (I): CB 42.277 42.277 40.318 1.959 RESID 106 (I): H 8.896 8.896 8.745 0.151 RESID 107 (Q): N 122.090 122.090 124.472 -2.382 RESID 107 (Q): HA 4.264 4.264 4.900 -0.636 RESID 107 (Q): CA 55.521 55.521 54.179 1.341 RESID 107 (Q): CB 33.421 33.421 32.613 0.808 RESID 107 (Q): H 7.300 7.300 8.321 -1.021 RESID 108 (I): N 125.164 125.164 119.866 5.298 RESID 108 (I): HA 4.322 4.322 4.633 -0.311 RESID 108 (I): CA 60.122 60.122 60.386 -0.264 RESID 108 (I): CB 41.073 41.073 43.134 -2.061 RESID 108 (I): H 8.609 8.609 8.587 0.022 RESID 109 (K): N 122.025 122.025 120.448 1.577 RESID 109 (K): HA 5.194 5.194 5.460 -0.266 RESID 109 (K): CA 54.037 54.037 53.951 0.086 RESID 109 (K): CB 36.354 36.354 36.562 -0.208 RESID 109 (K): H 8.217 8.217 8.641 -0.424 RESID 110 (A): N 120.594 120.594 122.522 -1.928 RESID 110 (A): HA 5.240 5.240 4.985 0.255 RESID 110 (A): CA 51.612 51.612 50.818 0.794 RESID 110 (A): CB 23.576 23.576 23.123 0.452 RESID 110 (A): H 8.799 8.799 9.014 -0.215 RESID 111 (L): N 121.646 121.646 123.476 -1.830 RESID 111 (L): HA 3.512 3.512 4.103 -0.591 RESID 111 (L): CA 55.346 55.346 53.400 1.946 RESID 111 (L): CB 45.286 45.286 42.906 2.380 RESID 111 (L): H 8.338 8.338 7.537 0.801 RESID 112 (S): N 120.259 120.259 122.466 -2.207 RESID 112 (S): HA 4.696 4.696 4.271 0.425 RESID 112 (S): CA 57.812 57.812 60.645 -2.833 RESID 112 (S): CB 63.515 63.515 63.946 -0.431 RESID 112 (S): H 8.781 8.781 8.367 0.414 RESID 113 (S): N 111.196 111.196 114.341 -3.145 RESID 113 (S): HA 4.376 4.376 4.489 -0.113 RESID 113 (S): CA 57.787 57.787 58.252 -0.465 RESID 113 (S): CB 64.507 64.507 64.230 0.277 RESID 113 (S): H 7.714 7.714 8.023 -0.309 RESID 114 (G): N 109.379 109.379 111.256 -1.877 RESID 114 (G): CA 47.633 47.633 45.827 1.806 RESID 114 (G): H 8.604 8.604 8.370 0.234 RESID 115 (T): N 114.961 114.961 112.995 1.966 RESID 115 (T): HA 4.197 4.197 4.278 -0.081 RESID 115 (T): CA 60.982 60.982 63.130 -2.148 RESID 115 (T): CB 69.092 69.092 69.084 0.008 RESID 115 (T): H 8.563 8.563 8.070 0.493 RESID 116 (T): N 118.347 118.347 118.732 -0.385 RESID 116 (T): HA 4.291 4.291 4.340 -0.049 RESID 116 (T): CA 63.325 63.325 63.198 0.127 RESID 116 (T): CB 70.133 70.133 69.501 0.632 RESID 116 (T): H 8.165 8.165 7.731 0.434 RESID 117 (F): N 124.654 124.654 126.001 -1.347 RESID 117 (F): HA 4.750 4.750 4.989 -0.239 RESID 117 (F): CA 57.862 57.862 56.840 1.022 RESID 117 (F): CB 41.858 41.858 41.989 -0.131 RESID 117 (F): H 8.743 8.743 8.557 0.186 RESID 118 (V): N 120.346 120.346 126.800 -6.454 RESID 118 (V): HA 4.172 4.172 4.352 -0.180 RESID 118 (V): CA 61.661 61.661 61.572 0.089 RESID 118 (V): CB 33.699 33.699 32.611 1.088 RESID 118 (V): H 8.982 8.982 9.140 -0.158 RESID 119 (Y): N 122.700 122.700 127.974 -5.274 RESID 119 (Y): HA 4.816 4.816 4.764 0.052 RESID 119 (Y): CA 57.229 57.229 57.072 0.157 RESID 119 (Y): CB 41.474 41.474 39.922 1.552 RESID 119 (Y): H 8.596 8.596 8.722 -0.126 RESID 120 (S): N 115.100 115.100 118.572 -3.472 RESID 120 (S): HA 4.787 4.787 4.355 0.432 RESID 120 (S): CA 58.372 58.372 57.686 0.686 RESID 120 (S): CB 65.952 65.952 64.503 1.449 RESID 120 (S): H 8.896 8.896 8.869 0.027 RESID 121 (Q): N 120.667 120.667 119.393 1.274 RESID 121 (Q): HA 4.477 4.477 4.189 0.288 RESID 121 (Q): CA 55.807 55.807 55.967 -0.160 RESID 121 (Q): CB 29.004 29.004 29.294 -0.290 RESID 121 (Q): H 9.890 9.890 8.384 1.506 RESID 122 (K): N 124.483 124.483 120.794 3.689 RESID 122 (K): HA 4.689 4.689 4.692 -0.003 RESID 122 (K): CA 55.656 55.656 56.087 -0.431 RESID 122 (K): CB 33.583 33.583 33.608 -0.025 RESID 122 (K): H 8.490 8.490 8.257 0.233 RESID 123 (I): N 125.688 125.688 125.854 -0.166 RESID 123 (I): HA 4.537 4.537 4.626 -0.089 RESID 123 (I): CA 57.407 57.407 59.439 -2.032 RESID 123 (I): CB 38.308 38.308 39.614 -1.306 RESID 123 (I): H 8.619 8.619 8.164 0.455 RESID 124 (D): N 126.406 126.406 127.997 -1.591 RESID 124 (D): HA 4.981 4.981 5.360 -0.379 RESID 124 (D): CA 54.125 54.125 54.873 -0.748 RESID 124 (D): CB 43.230 43.230 43.879 -0.649 RESID 124 (D): H 8.478 8.478 8.009 0.469 RESID 125 (F): N 114.803 114.803 117.084 -2.281 RESID 125 (F): HA 5.054 5.054 4.932 0.122 RESID 125 (F): CA 55.698 55.698 56.496 -0.798 RESID 125 (F): CB 42.598 42.598 40.989 1.609 RESID 125 (F): H 7.887 7.887 8.637 -0.750 RESID 126 (E): N 118.039 118.039 118.628 -0.589 RESID 126 (E): HA 4.607 4.607 4.566 0.041 RESID 126 (E): CA 54.591 54.591 54.694 -0.103 RESID 126 (E): CB 33.121 33.121 34.035 -0.914 RESID 126 (E): H 9.213 9.213 8.663 0.550 RESID 127 (R): N 119.397 119.397 121.677 -2.280 RESID 127 (R): HA 4.955 4.955 5.019 -0.064 RESID 127 (R): CA 55.330 55.330 54.393 0.937 RESID 127 (R): CB 34.180 34.180 30.020 4.160 RESID 127 (R): H 8.413 8.413 8.765 -0.352 N HA C CA CB H RESID 3 (E): -4.048 -0.088 ----- 2.277 1.842 -0.306 RESID 4 (A): 1.431 0.039 ----- -0.249 1.814 0.303 RESID 5 (L): 2.337 0.172 ----- 0.393 2.318 -0.115 RESID 6 (P): ----- -0.553 ----- 1.262 0.182 ----- RESID 7 (L): -2.594 0.248 ----- 0.299 2.174 -0.335 RESID 8 (Y): -3.025 0.065 ----- -0.193 -0.469 -0.046 RESID 9 (Y): 2.172 -0.292 ----- 0.901 0.401 -0.593 RESID 10 (L): -0.523 0.186 ----- 0.423 1.144 -0.434 RESID 11 (Q): -2.193 -0.184 ----- -0.560 1.871 0.283 RESID 12 (I): -0.709 0.503 ----- -0.039 1.106 0.692 RESID 13 (T): 9.126 0.788 ----- -3.579 1.261 0.753 RESID 14 (G): 3.341 ----- ----- 1.593 ----- -0.039 RESID 15 (I): -0.477 0.023 ----- 0.530 2.286 0.200 RESID 16 (T): -2.131 -0.433 ----- 0.673 -1.998 -0.481 RESID 17 (S): -1.689 0.646 ----- 0.791 0.401 0.673 RESID 18 (D): -3.146 -0.776 ----- -0.682 -1.442 1.222 RESID 19 (G): 3.332 ----- ----- 1.132 ----- 0.143 RESID 20 (N): 1.391 -0.258 ----- 0.457 -3.593 -0.809 RESID 21 (D): -2.663 -0.303 ----- -0.048 -0.729 -0.433 RESID 22 (F): -6.714 -0.570 ----- 1.176 0.515 -0.808 RESID 23 (A): -3.501 0.257 ----- -0.304 0.316 -0.930 RESID 24 (W): 5.383 -0.561 ----- 1.114 -0.031 0.808 RESID 25 (D): 5.545 0.897 ----- -1.145 2.153 0.711 RESID 26 (N): 1.916 0.530 ----- -0.131 1.163 0.252 RESID 27 (L): -3.247 0.626 ----- -1.755 2.761 -0.008 RESID 28 (T): -4.228 0.372 ----- -1.820 1.803 0.233 RESID 29 (S): -3.031 -0.113 ----- 0.525 0.369 0.059 RESID 30 (S): -5.230 -0.227 ----- 0.963 1.262 -0.324 RESID 31 (Q): -1.337 0.174 ----- -0.384 0.968 -0.267 RESID 32 (T): -1.452 -0.053 ----- 0.256 -0.729 -0.187 RESID 33 (K): -0.878 0.618 ----- -0.839 -0.638 0.003 RESID 34 (A): 2.433 -0.179 ----- -0.426 -0.608 0.093 RESID 35 (P): ----- -0.141 ----- 0.800 0.349 ----- RESID 36 (N): -0.990 0.229 ----- -0.370 0.202 0.466 RESID 37 (V): 1.563 -0.381 ----- 0.827 0.664 -0.145 RESID 38 (L): -3.218 0.017 ----- -0.625 0.995 0.529 RESID 39 (K): -1.482 -0.276 ----- -0.258 0.353 -0.583 RESID 40 (G): -1.259 ----- ----- -0.604 ----- 0.206 RESID 41 (N): -0.996 0.339 ----- 1.107 2.552 0.695 RESID 42 (K): 1.669 0.524 ----- 0.363 4.921 1.365 RESID 43 (L): -4.158 -0.103 ----- 0.079 2.623 0.161 RESID 44 (Y): -1.856 0.766 ----- -0.983 2.924 0.086 RESID 45 (V): -7.069 0.367 ----- -1.201 2.675 0.466 RESID 46 (K): 0.063 0.780 ----- -0.339 2.448 -0.235 RESID 47 (A): -0.623 0.267 ----- 0.475 1.355 1.367 RESID 48 (R): -1.090 0.745 ----- 0.751 2.007 0.753 RESID 49 (F): -2.052 -0.085 ----- -1.015 1.534 1.326 RESID 50 (M): -5.644 0.124 ----- 0.728 0.602 -0.042 RESID 51 (G): -0.670 ----- ----- 0.433 ----- -0.493 RESID 52 (Y): -4.072 -0.038 ----- -1.911 1.183 -0.135 RESID 53 (T): 0.785 0.128 ----- -1.306 -0.397 -0.825 RESID 54 (K): -0.185 -0.212 ----- 0.071 0.869 -0.116 RESID 55 (L): -0.518 -0.097 ----- 2.175 1.930 0.497 RESID 56 (T): 2.623 -0.069 ----- 1.265 -1.307 -0.502 RESID 57 (V): -1.954 -0.363 ----- 0.022 -0.018 0.005 RESID 58 (I): -1.277 -0.185 ----- 0.213 1.920 -1.629 RESID 59 (T): 2.935 -0.024 ----- 0.284 -0.076 0.234 RESID 60 (G): 5.278 ----- ----- -1.277 ----- 1.373 RESID 61 (K): -1.884 -0.173 ----- 0.230 0.810 0.115 RESID 62 (D): -1.096 -0.220 ----- 0.193 -0.407 0.387 RESID 63 (G): -1.779 ----- ----- 0.540 ----- 0.393 RESID 64 (K): 0.201 -0.359 ----- 2.030 -2.534 -0.623 RESID 65 (N): -5.938 0.147 ----- -1.915 -0.470 -0.095 RESID 66 (L): -0.988 0.298 ----- -1.593 2.104 0.426 RESID 67 (L): -1.491 0.022 ----- -0.812 0.370 -0.505 RESID 68 (Y): 0.335 -0.069 ----- 0.851 0.274 -0.667 RESID 69 (N): -5.201 -0.375 ----- -1.377 -1.668 -0.553 RESID 70 (G): -3.062 ----- ----- 0.286 ----- -0.933 RESID 71 (T): -1.060 -0.288 ----- 3.368 -0.726 -0.298 RESID 72 (A): -7.909 0.780 ----- -2.840 3.862 -0.607 RESID 73 (K): -7.388 -0.047 ----- -0.454 1.020 0.014 RESID 74 (M): 3.327 -0.102 ----- 0.118 -1.512 0.213 RESID 75 (F): -1.979 -0.079 ----- 0.308 1.336 -0.595 RESID 76 (K): 0.635 -0.131 ----- 0.900 1.067 -0.623 RESID 77 (S): -2.615 -0.068 ----- -0.632 0.891 -0.185 RESID 78 (D): -0.747 0.317 ----- -0.549 1.211 1.259 RESID 79 (A): 2.824 -0.814 ----- 1.584 -1.384 0.232 RESID 80 (I): 1.364 -0.387 ----- -0.044 -1.967 0.156 RESID 81 (L): 0.573 -0.394 ----- 1.471 0.566 -0.072 RESID 82 (G): -0.369 ----- ----- -2.783 ----- 0.077 RESID 83 (Q): 3.565 -0.274 ----- 1.761 -0.096 0.463 RESID 84 (N): -5.345 -0.323 ----- 0.714 0.202 0.172 RESID 85 (K): -7.436 -0.371 ----- 1.280 -1.437 0.093 RESID 86 (V): -1.982 -0.235 ----- 1.711 -0.075 -0.665 RESID 87 (V): -4.145 -0.096 ----- 1.440 1.653 -0.257 RESID 88 (I): 1.358 0.382 ----- -0.945 1.493 0.701 RESID 89 (G): 2.789 ----- ----- 0.972 ----- -0.034 RESID 90 (W): -1.992 0.164 ----- 1.271 1.860 0.868 RESID 91 (D): 0.033 0.885 ----- 1.239 1.769 0.363 RESID 92 (K): -5.285 0.420 ----- 0.507 5.372 1.640 RESID 93 (Y): -6.198 0.210 ----- -1.893 0.182 0.123 RESID 94 (F): -0.166 0.469 ----- -0.664 -0.621 0.941 RESID 95 (E): 1.518 0.017 ----- -0.551 4.587 0.262 RESID 96 (I): 3.032 0.523 ----- -1.689 6.553 1.819 RESID 97 (P): ----- 0.007 ----- 0.267 -1.195 ----- RESID 98 (M): 7.808 -0.694 ----- 2.001 -0.513 0.337 RESID 99 (D): -6.052 0.024 ----- -0.432 -0.580 0.037 RESID 100 (A): -2.437 0.032 ----- 0.171 2.072 -0.668 RESID 101 (L): -1.945 0.152 ----- 0.013 0.733 -0.921 RESID 102 (Q): -0.714 -0.278 ----- 0.361 1.196 0.336 RESID 103 (D): -1.927 -0.438 ----- -0.625 -1.788 -0.284 RESID 104 (N): -3.785 0.068 ----- -1.385 -1.437 -0.716 RESID 105 (S): 1.501 0.065 ----- 0.863 0.561 0.161 RESID 106 (I): -6.675 0.500 ----- -3.040 1.959 0.151 RESID 107 (Q): -2.382 -0.636 ----- 1.341 0.808 -1.021 RESID 108 (I): 5.298 -0.311 ----- -0.264 -2.061 0.022 RESID 109 (K): 1.577 -0.266 ----- 0.086 -0.208 -0.424 RESID 110 (A): -1.928 0.255 ----- 0.794 0.452 -0.215 RESID 111 (L): -1.830 -0.591 ----- 1.946 2.380 0.801 RESID 112 (S): -2.207 0.425 ----- -2.833 -0.431 0.414 RESID 113 (S): -3.145 -0.113 ----- -0.465 0.277 -0.309 RESID 114 (G): -1.877 ----- ----- 1.806 ----- 0.234 RESID 115 (T): 1.966 -0.081 ----- -2.148 0.008 0.493 RESID 116 (T): -0.385 -0.049 ----- 0.127 0.632 0.434 RESID 117 (F): -1.347 -0.239 ----- 1.022 -0.131 0.186 RESID 118 (V): -6.454 -0.180 ----- 0.089 1.088 -0.158 RESID 119 (Y): -5.274 0.052 ----- 0.157 1.552 -0.126 RESID 120 (S): -3.472 0.432 ----- 0.686 1.449 0.027 RESID 121 (Q): 1.274 0.288 ----- -0.160 -0.290 1.506 RESID 122 (K): 3.689 -0.003 ----- -0.431 -0.025 0.233 RESID 123 (I): -0.166 -0.089 ----- -2.032 -1.306 0.455 RESID 124 (D): -1.591 -0.379 ----- -0.748 -0.649 0.469 RESID 125 (F): -2.281 0.122 ----- -0.798 1.609 -0.750 RESID 126 (E): -0.589 0.041 ----- -0.103 -0.914 0.550 RESID 127 (R): -2.280 -0.064 ----- 0.937 4.160 -0.352 DATA CS_STAT_INFO N RMS: 3.349 ppm Count: 122 Average Difference: 1.072 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 116 Average Difference: -0.013 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 126 Average Difference: -0.038 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.766 ppm Count: 116 Average Difference: -0.702 +/- 1.628 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 122 Average Difference: -0.082 +/- 0.607 ppm