For BMRB entry 25703: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 120.239 5.743 RESID 2 (V): HA 4.054 4.054 4.349 -0.295 RESID 2 (V): CA 61.397 61.397 61.274 0.123 RESID 2 (V): CB 32.844 32.844 32.709 0.135 RESID 2 (V): H 8.576 8.576 8.127 0.449 RESID 3 (T): N 126.926 126.926 121.222 5.704 RESID 3 (T): HA 4.120 4.120 4.527 -0.407 RESID 3 (T): C 172.671 172.671 173.445 -0.774 RESID 3 (T): CA 64.010 64.010 62.793 1.217 RESID 3 (T): CB 70.030 70.030 70.585 -0.555 RESID 3 (T): H 7.787 7.787 8.114 -0.328 RESID 4 (Q): N 128.743 128.743 123.734 5.009 RESID 4 (Q): HA 4.726 4.726 4.689 0.037 RESID 4 (Q): C 176.254 176.254 174.699 1.555 RESID 4 (Q): CA 54.925 54.925 54.257 0.668 RESID 4 (Q): CB 30.039 30.039 30.142 -0.103 RESID 4 (Q): H 8.976 8.976 8.339 0.637 RESID 5 (F): N 127.295 127.295 125.139 2.156 RESID 5 (F): HA 4.793 4.793 4.447 0.346 RESID 5 (F): C 175.627 175.627 176.531 -0.904 RESID 5 (F): CA 59.080 59.080 56.963 2.117 RESID 5 (F): CB 41.083 41.083 41.151 -0.068 RESID 5 (F): H 8.434 8.434 8.345 0.089 RESID 6 (K): N 120.464 120.464 116.587 3.877 RESID 6 (K): HA 4.623 4.623 4.456 0.167 RESID 6 (K): C 176.504 176.504 175.797 0.707 RESID 6 (K): CA 56.526 56.526 56.523 0.003 RESID 6 (K): CB 34.660 34.660 33.489 1.171 RESID 6 (K): H 9.821 9.821 8.667 1.154 RESID 7 (T): N 108.286 108.286 109.233 -0.947 RESID 7 (T): HA 4.738 4.738 4.667 0.071 RESID 7 (T): C 173.410 173.410 174.935 -1.525 RESID 7 (T): CA 59.287 59.287 59.938 -0.651 RESID 7 (T): CB 73.138 73.138 71.869 1.269 RESID 7 (T): H 7.467 7.467 7.449 0.018 RESID 8 (A): N 125.007 125.007 125.358 -0.351 RESID 8 (A): HA 3.705 3.705 4.103 -0.398 RESID 8 (A): C 178.859 178.859 179.399 -0.540 RESID 8 (A): CA 55.453 55.453 55.244 0.209 RESID 8 (A): CB 18.689 18.689 18.038 0.651 RESID 8 (A): H 9.038 9.038 8.868 0.170 RESID 9 (S): N 113.408 113.408 113.970 -0.562 RESID 9 (S): HA 4.124 4.124 4.091 0.033 RESID 9 (S): C 176.575 176.575 176.751 -0.176 RESID 9 (S): CA 61.528 61.528 61.897 -0.369 RESID 9 (S): CB 62.703 62.703 62.009 0.694 RESID 9 (S): H 8.159 8.159 8.536 -0.377 RESID 10 (E): N 123.005 123.005 121.301 1.704 RESID 10 (E): HA 3.853 3.853 3.773 0.080 RESID 10 (E): C 178.294 178.294 178.064 0.230 RESID 10 (E): CA 59.266 59.266 58.219 1.046 RESID 10 (E): CB 31.536 31.536 28.677 2.858 RESID 10 (E): H 7.552 7.552 7.620 -0.069 RESID 11 (F): N 121.633 121.633 120.291 1.342 RESID 11 (F): HA 2.864 2.864 3.747 -0.883 RESID 11 (F): C 176.786 176.786 176.835 -0.049 RESID 11 (F): CA 61.182 61.182 60.899 0.283 RESID 11 (F): CB 38.202 38.202 39.335 -1.133 RESID 11 (F): H 6.632 6.632 7.708 -1.076 RESID 12 (D): N 118.991 118.991 119.500 -0.509 RESID 12 (D): HA 3.841 3.841 3.870 -0.029 RESID 12 (D): C 178.286 178.286 178.433 -0.147 RESID 12 (D): CA 57.547 57.547 57.732 -0.185 RESID 12 (D): CB 40.790 40.790 40.646 0.144 RESID 12 (D): H 7.687 7.687 8.770 -1.083 RESID 13 (S): N 112.966 112.966 114.837 -1.871 RESID 13 (S): HA 4.022 4.022 4.093 -0.071 RESID 13 (S): C 175.827 175.827 175.260 0.567 RESID 13 (S): CA 61.410 61.410 60.940 0.470 RESID 13 (S): CB 63.499 63.499 63.128 0.371 RESID 13 (S): H 7.563 7.563 7.959 -0.396 RESID 14 (A): N 124.823 124.823 123.123 1.700 RESID 14 (A): HA 4.025 4.025 4.051 -0.026 RESID 14 (A): C 179.909 179.909 179.410 0.499 RESID 14 (A): CA 54.710 54.710 54.493 0.217 RESID 14 (A): CB 19.286 19.286 18.968 0.318 RESID 14 (A): H 7.671 7.671 6.997 0.674 RESID 15 (I): N 108.002 108.002 115.140 -7.138 RESID 15 (I): HA 3.721 3.721 3.768 -0.047 RESID 15 (I): C 175.512 175.512 177.002 -1.490 RESID 15 (I): CA 64.058 64.058 63.952 0.106 RESID 15 (I): CB 38.277 38.277 37.089 1.188 RESID 15 (I): H 7.195 7.195 8.118 -0.923 RESID 16 (A): N 123.051 123.051 121.039 2.012 RESID 16 (A): HA 4.013 4.013 4.266 -0.253 RESID 16 (A): C 176.636 176.636 178.067 -1.431 RESID 16 (A): CA 52.318 52.318 52.585 -0.267 RESID 16 (A): CB 18.956 18.956 18.541 0.415 RESID 16 (A): H 6.623 6.623 7.670 -1.047 RESID 17 (Q): N 116.236 116.236 118.170 -1.934 RESID 17 (Q): HA 4.198 4.198 4.216 -0.018 RESID 17 (Q): C 174.965 174.965 175.706 -0.741 RESID 17 (Q): CA 56.422 56.422 55.164 1.258 RESID 17 (Q): CB 34.338 34.338 29.795 4.543 RESID 17 (Q): H 7.140 7.140 7.561 -0.421 RESID 18 (D): N 123.905 123.905 116.841 7.064 RESID 18 (D): HA 4.998 4.998 4.706 0.292 RESID 18 (D): C 174.817 174.817 175.877 -1.060 RESID 18 (D): CB 39.414 39.414 40.163 -0.749 RESID 18 (D): H 8.651 8.651 8.729 -0.078 RESID 19 (K): N 119.499 119.499 117.644 1.855 RESID 19 (K): HA 4.384 4.384 4.568 -0.184 RESID 19 (K): C 172.740 172.740 174.607 -1.867 RESID 19 (K): CA 55.163 55.163 54.340 0.822 RESID 19 (K): CB 34.721 34.721 35.371 -0.650 RESID 19 (K): H 7.950 7.950 7.290 0.660 RESID 20 (L): N 121.877 121.877 124.548 -2.671 RESID 20 (L): HA 4.972 4.972 4.693 0.279 RESID 20 (L): C 173.937 173.937 175.242 -1.305 RESID 20 (L): CA 57.132 57.132 54.755 2.377 RESID 20 (L): CB 42.012 42.012 41.058 0.954 RESID 20 (L): H 8.641 8.641 8.755 -0.114 RESID 21 (V): N 129.812 129.812 128.037 1.775 RESID 21 (V): HA 4.439 4.439 4.567 -0.128 RESID 21 (V): C 173.493 173.493 174.578 -1.085 RESID 21 (V): CA 62.510 62.510 61.310 1.200 RESID 21 (V): CB 34.732 34.732 33.353 1.379 RESID 21 (V): H 9.263 9.263 8.889 0.374 RESID 22 (V): N 131.684 131.684 129.034 2.650 RESID 22 (V): HA 4.408 4.408 4.976 -0.568 RESID 22 (V): C 174.331 174.331 174.233 0.098 RESID 22 (V): CA 61.561 61.561 59.775 1.786 RESID 22 (V): CB 33.630 33.630 32.794 0.836 RESID 22 (V): H 9.006 9.006 8.428 0.578 RESID 23 (V): N 126.475 126.475 130.084 -3.609 RESID 23 (V): HA 4.422 4.422 5.164 -0.742 RESID 23 (V): C 174.342 174.342 174.301 0.041 RESID 23 (V): CA 61.672 61.672 60.162 1.510 RESID 23 (V): CB 34.042 34.042 34.944 -0.902 RESID 23 (V): H 9.551 9.551 8.314 1.237 RESID 24 (A): N 131.649 131.649 127.469 4.180 RESID 24 (A): HA 4.953 4.953 5.541 -0.588 RESID 24 (A): C 174.683 174.683 177.200 -2.517 RESID 24 (A): CA 51.712 51.712 49.421 2.291 RESID 24 (A): CB 20.149 20.149 21.812 -1.663 RESID 24 (A): H 8.991 8.991 8.586 0.405 RESID 25 (F): N 124.535 124.535 125.083 -0.548 RESID 25 (F): HA 5.002 5.002 4.637 0.365 RESID 25 (F): C 174.231 174.231 174.748 -0.517 RESID 25 (F): CA 58.196 58.196 59.416 -1.220 RESID 25 (F): CB 40.231 40.231 39.055 1.176 RESID 25 (F): H 9.231 9.231 8.269 0.962 RESID 26 (Y): N 121.986 121.986 123.975 -1.989 RESID 26 (Y): HA 5.112 5.112 4.639 0.473 RESID 26 (Y): C 170.727 170.727 174.290 -3.563 RESID 26 (Y): CA 55.240 55.240 56.927 -1.687 RESID 26 (Y): CB 43.023 43.023 43.555 -0.532 RESID 26 (Y): H 8.869 8.869 9.154 -0.285 RESID 27 (A): N 117.474 117.474 118.879 -1.405 RESID 27 (A): HA 4.329 4.329 4.498 -0.169 RESID 27 (A): C 178.755 178.755 176.295 2.460 RESID 27 (A): CA 50.966 50.966 51.558 -0.592 RESID 27 (A): CB 22.735 22.735 20.189 2.546 RESID 27 (A): H 6.235 6.235 8.269 -2.034 RESID 28 (T): N 119.624 119.624 112.280 7.344 RESID 28 (T): HA 3.907 3.907 4.283 -0.376 RESID 28 (T): C 174.360 174.360 174.489 -0.129 RESID 28 (T): CA 65.865 65.865 63.880 1.985 RESID 28 (T): CB 69.336 69.336 69.033 0.303 RESID 28 (T): H 10.381 10.381 8.352 2.029 RESID 29 (W): N 115.983 115.983 122.011 -6.028 RESID 29 (W): HA 4.590 4.590 4.982 -0.392 RESID 29 (W): CA 53.924 53.924 55.383 -1.459 RESID 29 (W): CB 29.460 29.460 27.885 1.575 RESID 29 (W): H 6.472 6.472 7.270 -0.798 RESID 30 (C): HA 3.857 3.857 4.859 -1.002 RESID 30 (C): CA 58.536 58.536 57.717 0.819 RESID 30 (C): CB 37.005 37.005 30.409 6.596 RESID 31 (G): CA 48.989 48.989 46.384 2.605 RESID 32 (P): HA 4.398 4.398 4.402 -0.004 RESID 32 (P): C 177.189 177.189 178.154 -0.965 RESID 32 (P): CA 65.366 65.366 64.807 0.559 RESID 32 (P): CB 32.289 32.289 31.115 1.174 RESID 33 (C): N 111.468 111.468 113.109 -1.641 RESID 33 (C): HA 4.223 4.223 3.863 0.360 RESID 33 (C): CA 65.801 65.801 60.649 5.152 RESID 33 (C): CB 34.949 34.949 25.465 9.484 RESID 33 (C): H 7.991 7.991 8.335 -0.344 RESID 34 (K): HA 3.968 3.968 4.047 -0.079 RESID 34 (K): C 178.052 178.052 178.285 -0.233 RESID 34 (K): CA 59.661 59.661 58.791 0.870 RESID 34 (K): CB 32.513 32.513 32.072 0.441 RESID 35 (M): N 117.236 117.236 115.704 1.532 RESID 35 (M): HA 4.194 4.194 4.282 -0.088 RESID 35 (M): C 177.451 177.451 178.393 -0.942 RESID 35 (M): CA 57.938 57.938 58.316 -0.378 RESID 35 (M): CB 32.628 32.628 32.989 -0.361 RESID 35 (M): H 7.326 7.326 7.493 -0.167 RESID 36 (I): N 113.758 113.758 118.983 -5.225 RESID 36 (I): HA 4.345 4.345 3.881 0.464 RESID 36 (I): C 176.183 176.183 176.392 -0.209 RESID 36 (I): CA 60.656 60.656 62.858 -2.202 RESID 36 (I): CB 39.657 39.657 37.301 2.356 RESID 36 (I): H 7.315 7.315 7.938 -0.623 RESID 37 (A): N 126.738 126.738 124.636 2.102 RESID 37 (A): HA 4.095 4.095 4.290 -0.195 RESID 37 (A): CA 57.562 57.562 56.352 1.210 RESID 37 (A): CB 15.912 15.912 16.667 -0.755 RESID 37 (A): H 7.447 7.447 7.574 -0.127 RESID 38 (P): HA 4.270 4.270 4.243 0.027 RESID 38 (P): C 178.922 178.922 178.455 0.467 RESID 38 (P): CA 65.743 65.743 65.388 0.355 RESID 38 (P): CB 31.224 31.224 31.354 -0.129 RESID 39 (M): N 118.310 118.310 117.301 1.009 RESID 39 (M): HA 3.859 3.859 3.937 -0.078 RESID 39 (M): C 174.441 174.441 177.944 -3.503 RESID 39 (M): CA 58.390 58.390 56.724 1.666 RESID 39 (M): CB 31.394 31.394 31.038 0.356 RESID 39 (M): H 7.063 7.063 7.202 -0.139 RESID 40 (I): N 119.013 119.013 119.152 -0.139 RESID 40 (I): HA 3.595 3.595 3.387 0.208 RESID 40 (I): C 177.267 177.267 177.948 -0.681 RESID 40 (I): CA 64.393 64.393 64.898 -0.505 RESID 40 (I): CB 36.259 36.259 37.182 -0.923 RESID 40 (I): H 7.752 7.752 8.647 -0.895 RESID 41 (E): N 119.530 119.530 120.562 -1.032 RESID 41 (E): HA 3.572 3.572 3.754 -0.182 RESID 41 (E): C 179.597 179.597 178.278 1.319 RESID 41 (E): CA 59.878 59.878 59.458 0.420 RESID 41 (E): CB 29.900 29.900 29.360 0.540 RESID 41 (E): H 7.442 7.442 7.763 -0.321 RESID 42 (K): N 122.053 122.053 119.558 2.495 RESID 42 (K): HA 3.932 3.932 4.082 -0.150 RESID 42 (K): C 179.390 179.390 179.274 0.116 RESID 42 (K): CA 59.532 59.532 58.464 1.068 RESID 42 (K): CB 31.281 31.281 31.852 -0.572 RESID 42 (K): H 7.428 7.428 7.401 0.027 RESID 43 (F): N 120.250 120.250 117.354 2.896 RESID 43 (F): HA 4.639 4.639 4.437 0.202 RESID 43 (F): C 177.337 177.337 176.910 0.427 RESID 43 (F): CA 59.331 59.331 58.411 0.920 RESID 43 (F): CB 37.737 37.737 38.175 -0.438 RESID 43 (F): H 8.337 8.337 8.248 0.089 RESID 44 (S): N 117.203 117.203 111.842 5.361 RESID 44 (S): HA 2.967 2.967 4.057 -1.090 RESID 44 (S): C 174.934 174.934 175.433 -0.499 RESID 44 (S): CA 61.159 61.159 60.232 0.927 RESID 44 (S): CB 62.353 62.353 63.186 -0.833 RESID 44 (S): H 7.754 7.754 8.016 -0.262 RESID 45 (E): N 121.664 121.664 120.925 0.739 RESID 45 (E): HA 4.049 4.049 4.176 -0.127 RESID 45 (E): C 177.360 177.360 177.306 0.054 RESID 45 (E): CA 57.739 57.739 58.053 -0.314 RESID 45 (E): CB 30.191 30.191 30.012 0.179 RESID 45 (E): H 6.884 6.884 7.763 -0.879 RESID 46 (Q): N 118.766 118.766 116.048 2.718 RESID 46 (Q): HA 3.948 3.948 4.292 -0.344 RESID 46 (Q): C 177.431 177.431 176.164 1.267 RESID 46 (Q): CA 58.372 58.372 55.616 2.756 RESID 46 (Q): CB 30.160 30.160 29.053 1.107 RESID 46 (Q): H 7.551 7.551 7.106 0.445 RESID 47 (Y): N 117.012 117.012 119.724 -2.712 RESID 47 (Y): HA 4.971 4.971 4.771 0.200 RESID 47 (Y): CA 56.523 56.523 53.839 2.684 RESID 47 (Y): CB 38.479 38.479 37.114 1.365 RESID 47 (Y): H 7.426 7.426 7.153 0.273 RESID 48 (P): HA 4.388 4.388 4.435 -0.047 RESID 48 (P): C 176.927 176.927 177.557 -0.630 RESID 48 (P): CA 65.425 65.425 64.394 1.031 RESID 48 (P): CB 32.619 32.619 32.244 0.375 RESID 49 (Q): N 120.194 120.194 116.058 4.136 RESID 49 (Q): HA 4.369 4.369 4.354 0.016 RESID 49 (Q): C 174.438 174.438 175.023 -0.585 RESID 49 (Q): CA 56.832 56.832 56.214 0.618 RESID 49 (Q): CB 28.164 28.164 28.219 -0.055 RESID 49 (Q): H 9.624 9.624 8.597 1.027 RESID 50 (A): N 128.180 128.180 122.262 5.918 RESID 50 (A): HA 5.048 5.048 4.424 0.624 RESID 50 (A): C 174.685 174.685 176.615 -1.930 RESID 50 (A): CA 50.518 50.518 50.578 -0.060 RESID 50 (A): CB 22.754 22.754 21.024 1.730 RESID 50 (A): H 8.179 8.179 7.611 0.568 RESID 51 (D): N 121.032 121.032 118.996 2.036 RESID 51 (D): HA 5.102 5.102 4.918 0.184 RESID 51 (D): C 174.171 174.171 174.102 0.069 RESID 51 (D): CA 53.515 53.515 53.354 0.161 RESID 51 (D): CB 44.782 44.782 45.053 -0.271 RESID 51 (D): H 8.435 8.435 8.077 0.358 RESID 52 (F): N 121.696 121.696 122.226 -0.530 RESID 52 (F): HA 5.172 5.172 5.160 0.012 RESID 52 (F): C 174.110 174.110 173.760 0.350 RESID 52 (F): CA 57.189 57.189 55.645 1.544 RESID 52 (F): CB 42.291 42.291 41.635 0.656 RESID 52 (F): H 8.983 8.983 8.614 0.369 RESID 53 (Y): N 122.042 122.042 123.490 -1.448 RESID 53 (Y): HA 5.495 5.495 5.074 0.421 RESID 53 (Y): C 174.002 174.002 174.715 -0.713 RESID 53 (Y): CA 56.214 56.214 56.028 0.186 RESID 53 (Y): CB 46.407 46.407 42.465 3.942 RESID 53 (Y): H 9.362 9.362 9.498 -0.136 RESID 54 (K): N 116.808 116.808 120.920 -4.112 RESID 54 (K): HA 5.505 5.505 4.900 0.605 RESID 54 (K): C 172.792 172.792 174.837 -2.045 RESID 54 (K): CA 53.943 53.943 55.590 -1.647 RESID 54 (K): CB 36.950 36.950 35.510 1.440 RESID 54 (K): H 8.463 8.463 8.867 -0.404 RESID 55 (L): N 123.826 123.826 123.530 0.296 RESID 55 (L): HA 4.472 4.472 4.574 -0.102 RESID 55 (L): C 171.652 171.652 175.633 -3.981 RESID 55 (L): CA 55.906 55.906 53.490 2.416 RESID 55 (L): CB 46.528 46.528 44.294 2.235 RESID 55 (L): H 8.688 8.688 8.903 -0.215 RESID 56 (D): N 127.169 127.169 120.563 6.606 RESID 56 (D): HA 4.130 4.130 4.870 -0.740 RESID 56 (D): C 177.692 177.692 176.118 1.574 RESID 56 (D): CA 54.074 54.074 54.598 -0.524 RESID 56 (D): CB 41.388 41.388 41.890 -0.502 RESID 56 (D): H 8.595 8.595 9.031 -0.436 RESID 57 (V): N 123.562 123.562 125.675 -2.113 RESID 57 (V): HA 3.491 3.491 3.992 -0.501 RESID 57 (V): C 175.413 175.413 175.759 -0.346 RESID 57 (V): CA 65.095 65.095 64.657 0.438 RESID 57 (V): CB 31.658 31.658 32.385 -0.727 RESID 57 (V): H 8.712 8.712 8.828 -0.116 RESID 58 (D): N 120.070 120.070 117.694 2.376 RESID 58 (D): HA 4.827 4.827 4.518 0.309 RESID 58 (D): C 177.131 177.131 177.559 -0.428 RESID 58 (D): CA 57.693 57.693 56.757 0.936 RESID 58 (D): CB 40.827 40.827 40.358 0.469 RESID 58 (D): H 8.670 8.670 8.613 0.057 RESID 59 (E): N 120.889 120.889 119.371 1.518 RESID 59 (E): HA 4.358 4.358 4.442 -0.084 RESID 59 (E): C 176.606 176.606 178.042 -1.436 RESID 59 (E): CA 57.881 57.881 57.031 0.850 RESID 59 (E): CB 32.138 32.138 30.836 1.302 RESID 59 (E): H 7.616 7.616 7.979 -0.363 RESID 60 (L): N 122.457 122.457 121.244 1.213 RESID 60 (L): HA 4.916 4.916 4.693 0.223 RESID 60 (L): C 176.538 176.538 176.917 -0.379 RESID 60 (L): CA 52.864 52.864 52.984 -0.120 RESID 60 (L): CB 42.270 42.270 38.864 3.406 RESID 60 (L): H 7.690 7.690 8.680 -0.990 RESID 61 (G): N 112.065 112.065 109.453 2.612 RESID 61 (G): C 175.917 175.917 175.299 0.618 RESID 61 (G): CA 48.760 48.760 46.985 1.775 RESID 61 (G): H 8.267 8.267 7.683 0.584 RESID 62 (D): N 120.904 120.904 120.557 0.347 RESID 62 (D): HA 4.302 4.302 4.343 -0.041 RESID 62 (D): C 178.355 178.355 178.061 0.294 RESID 62 (D): CA 57.045 57.045 57.201 -0.156 RESID 62 (D): CB 39.646 39.646 40.694 -1.048 RESID 62 (D): H 9.155 9.155 8.243 0.912 RESID 63 (V): N 121.465 121.465 119.012 2.453 RESID 63 (V): HA 3.310 3.310 3.773 -0.463 RESID 63 (V): C 178.724 178.724 176.764 1.960 RESID 63 (V): CA 65.878 65.878 65.225 0.653 RESID 63 (V): CB 31.718 31.718 31.815 -0.097 RESID 63 (V): H 7.263 7.263 7.731 -0.468 RESID 64 (A): N 123.341 123.341 121.143 2.198 RESID 64 (A): HA 3.774 3.774 3.074 0.700 RESID 64 (A): C 177.984 177.984 179.540 -1.556 RESID 64 (A): CA 56.326 56.326 54.705 1.621 RESID 64 (A): CB 18.296 18.296 17.568 0.728 RESID 64 (A): H 7.248 7.248 7.298 -0.050 RESID 65 (Q): N 118.749 118.749 116.649 2.100 RESID 65 (Q): HA 4.013 4.013 4.074 -0.061 RESID 65 (Q): CA 59.524 59.524 57.819 1.705 RESID 65 (Q): CB 28.802 28.802 27.976 0.826 RESID 65 (Q): H 8.276 8.276 8.011 0.265 RESID 66 (K): N 120.950 120.950 120.838 0.112 RESID 66 (K): HA 4.033 4.033 4.100 -0.067 RESID 66 (K): C 176.439 176.439 178.040 -1.601 RESID 66 (K): CA 59.276 59.276 59.100 0.176 RESID 66 (K): CB 32.706 32.706 32.321 0.385 RESID 66 (K): H 7.984 7.984 7.963 0.021 RESID 67 (N): N 115.512 115.512 115.508 0.004 RESID 67 (N): HA 4.698 4.698 5.065 -0.367 RESID 67 (N): C 171.075 171.075 173.764 -2.689 RESID 67 (N): CA 54.555 54.555 53.141 1.414 RESID 67 (N): CB 40.572 40.572 38.663 1.909 RESID 67 (N): H 7.052 7.052 7.664 -0.612 RESID 68 (E): N 115.540 115.540 114.905 0.635 RESID 68 (E): HA 3.724 3.724 3.882 -0.158 RESID 68 (E): C 175.135 175.135 175.422 -0.287 RESID 68 (E): CA 57.472 57.472 57.011 0.461 RESID 68 (E): CB 27.320 27.320 26.963 0.357 RESID 68 (E): H 7.708 7.708 7.673 0.035 RESID 69 (V): N 121.037 121.037 120.004 1.033 RESID 69 (V): HA 3.891 3.891 4.001 -0.110 RESID 69 (V): C 174.845 174.845 175.884 -1.039 RESID 69 (V): CA 63.315 63.315 63.184 0.131 RESID 69 (V): CB 31.259 31.259 31.944 -0.685 RESID 69 (V): H 7.786 7.786 8.241 -0.455 RESID 70 (S): N 123.071 123.071 122.107 0.964 RESID 70 (S): HA 4.453 4.453 4.615 -0.162 RESID 70 (S): C 172.450 172.450 174.370 -1.920 RESID 70 (S): CA 58.194 58.194 57.600 0.594 RESID 70 (S): CB 65.148 65.148 63.747 1.401 RESID 70 (S): H 8.556 8.556 8.597 -0.041 RESID 71 (A): N 127.000 127.000 124.559 2.441 RESID 71 (A): HA 4.554 4.554 4.770 -0.216 RESID 71 (A): C 175.018 175.018 175.279 -0.261 RESID 71 (A): CA 51.898 51.898 51.656 0.242 RESID 71 (A): CB 21.560 21.560 21.235 0.325 RESID 71 (A): H 7.884 7.884 7.779 0.105 RESID 72 (M): N 120.240 120.240 119.127 1.113 RESID 72 (M): HA 4.827 4.827 5.094 -0.267 RESID 72 (M): CA 57.888 57.888 51.810 6.078 RESID 72 (M): CB 36.102 36.102 32.845 3.257 RESID 72 (M): H 8.664 8.664 8.340 0.324 RESID 73 (P): HA 4.988 4.988 5.250 -0.262 RESID 73 (P): C 175.162 175.162 176.296 -1.134 RESID 73 (P): CA 64.042 64.042 62.123 1.919 RESID 73 (P): CB 35.151 35.151 33.781 1.370 RESID 74 (T): N 114.942 114.942 115.736 -0.794 RESID 74 (T): HA 4.995 4.995 4.659 0.336 RESID 74 (T): C 170.891 170.891 173.295 -2.404 RESID 74 (T): CA 63.926 63.926 62.318 1.608 RESID 74 (T): CB 73.856 73.856 71.160 2.696 RESID 74 (T): H 7.490 7.490 8.172 -0.682 RESID 75 (L): N 132.149 132.149 128.780 3.369 RESID 75 (L): HA 5.493 5.493 4.949 0.544 RESID 75 (L): C 174.331 174.331 174.798 -0.467 RESID 75 (L): CA 53.852 53.852 53.986 -0.134 RESID 75 (L): CB 45.160 45.160 42.340 2.821 RESID 75 (L): H 9.427 9.427 8.859 0.568 RESID 76 (L): N 124.814 124.814 125.305 -0.491 RESID 76 (L): HA 4.932 4.932 4.764 0.168 RESID 76 (L): C 173.732 173.732 175.552 -1.820 RESID 76 (L): CA 54.032 54.032 53.767 0.265 RESID 76 (L): CB 46.726 46.726 43.754 2.972 RESID 76 (L): H 9.240 9.240 8.535 0.705 RESID 77 (L): N 123.770 123.770 120.350 3.420 RESID 77 (L): HA 5.251 5.251 5.106 0.145 RESID 77 (L): C 174.442 174.442 175.984 -1.542 RESID 77 (L): CA 55.087 55.087 53.708 1.379 RESID 77 (L): CB 43.250 43.250 42.068 1.182 RESID 77 (L): H 8.175 8.175 7.973 0.202 RESID 78 (F): N 122.975 122.975 123.639 -0.664 RESID 78 (F): HA 5.397 5.397 4.818 0.579 RESID 78 (F): C 173.920 173.920 174.862 -0.942 RESID 78 (F): CA 56.867 56.867 57.484 -0.617 RESID 78 (F): CB 44.858 44.858 43.116 1.742 RESID 78 (F): H 9.742 9.742 9.279 0.463 RESID 79 (K): N 118.164 118.164 121.170 -3.006 RESID 79 (K): HA 4.817 4.817 4.928 -0.111 RESID 79 (K): C 177.194 177.194 176.216 0.978 RESID 79 (K): CA 57.980 57.980 55.217 2.763 RESID 79 (K): CB 37.031 37.031 33.892 3.139 RESID 79 (K): H 8.745 8.745 8.653 0.092 RESID 80 (N): N 126.660 126.660 125.919 0.741 RESID 80 (N): HA 4.291 4.291 4.564 -0.273 RESID 80 (N): C 174.868 174.868 175.419 -0.551 RESID 80 (N): CA 54.925 54.925 54.701 0.224 RESID 80 (N): CB 38.055 38.055 37.267 0.788 RESID 80 (N): H 8.893 8.893 9.403 -0.510 RESID 81 (G): N 103.991 103.991 105.528 -1.537 RESID 81 (G): C 172.724 172.724 174.733 -2.009 RESID 81 (G): CA 46.145 46.145 45.910 0.235 RESID 81 (G): H 8.639 8.639 8.740 -0.101 RESID 82 (K): N 120.266 120.266 119.491 0.775 RESID 82 (K): HA 4.937 4.937 4.430 0.507 RESID 82 (K): C 174.364 174.364 175.967 -1.603 RESID 82 (K): CA 55.602 55.602 55.606 -0.004 RESID 82 (K): CB 35.830 35.830 33.224 2.606 RESID 82 (K): H 7.576 7.576 8.061 -0.485 RESID 83 (E): N 126.445 126.445 117.247 9.198 RESID 83 (E): HA 3.867 3.867 3.770 0.097 RESID 83 (E): C 176.728 176.728 174.033 2.695 RESID 83 (E): CA 57.345 57.345 57.155 0.190 RESID 83 (E): CB 30.927 30.927 29.750 1.177 RESID 83 (E): H 8.819 8.819 7.738 1.081 RESID 84 (V): N 123.147 123.147 118.804 4.343 RESID 84 (V): HA 4.417 4.417 4.144 0.273 RESID 84 (V): C 175.128 175.128 173.720 1.408 RESID 84 (V): CA 61.453 61.453 61.939 -0.486 RESID 84 (V): CB 33.692 33.692 33.879 -0.187 RESID 84 (V): H 9.258 9.258 8.453 0.805 RESID 85 (A): N 122.281 122.281 121.357 0.924 RESID 85 (A): HA 4.414 4.414 4.625 -0.211 RESID 85 (A): C 173.291 173.291 174.266 -0.975 RESID 85 (A): CA 53.133 53.133 51.524 1.609 RESID 85 (A): CB 22.544 22.544 21.412 1.133 RESID 85 (A): H 7.573 7.573 7.621 -0.048 RESID 86 (K): N 120.704 120.704 121.192 -0.488 RESID 86 (K): HA 4.933 4.933 4.509 0.424 RESID 86 (K): C 174.506 174.506 174.384 0.122 RESID 86 (K): CA 55.860 55.860 55.478 0.382 RESID 86 (K): CB 35.979 35.979 34.744 1.235 RESID 86 (K): H 8.014 8.014 8.210 -0.196 RESID 87 (V): N 126.817 126.817 125.714 1.103 RESID 87 (V): HA 4.276 4.276 4.432 -0.156 RESID 87 (V): C 174.002 174.002 173.639 0.363 RESID 87 (V): CA 62.070 62.070 61.449 0.621 RESID 87 (V): CB 34.958 34.958 36.090 -1.132 RESID 87 (V): H 9.186 9.186 8.844 0.342 RESID 88 (V): N 129.683 129.683 126.571 3.112 RESID 88 (V): HA 4.446 4.446 4.431 0.016 RESID 88 (V): C 175.594 175.594 174.407 1.187 RESID 88 (V): CA 62.462 62.462 61.360 1.102 RESID 88 (V): CB 33.275 33.275 31.919 1.356 RESID 88 (V): H 9.026 9.026 8.378 0.648 RESID 89 (G): N 114.918 114.918 116.355 -1.437 RESID 89 (G): CA 44.014 44.014 45.955 -1.941 RESID 89 (G): H 8.298 8.298 8.194 0.104 RESID 90 (A): HA 4.227 4.227 3.962 0.265 RESID 90 (A): C 174.279 174.279 175.269 -0.990 RESID 90 (A): CA 50.915 50.915 53.109 -2.194 RESID 90 (A): CB 18.480 18.480 18.407 0.073 RESID 91 (N): N 121.022 121.022 118.588 2.434 RESID 91 (N): HA 5.114 5.114 5.001 0.113 RESID 91 (N): CA 50.500 50.500 50.226 0.274 RESID 91 (N): CB 39.514 39.514 38.719 0.795 RESID 91 (N): H 7.360 7.360 8.298 -0.938 RESID 92 (P): HA 4.116 4.116 4.408 -0.292 RESID 92 (P): CA 63.392 63.392 64.575 -1.183 RESID 93 (A): HA 4.074 4.074 4.499 -0.425 RESID 93 (A): C 179.673 179.673 178.801 0.872 RESID 93 (A): CA 55.353 55.353 53.972 1.381 RESID 93 (A): CB 18.455 18.455 18.413 0.042 RESID 94 (A): N 121.514 121.514 120.647 0.867 RESID 94 (A): HA 4.064 4.064 4.207 -0.143 RESID 94 (A): C 180.373 180.373 179.203 1.170 RESID 94 (A): CA 55.418 55.418 54.096 1.322 RESID 94 (A): CB 19.268 19.268 18.357 0.911 RESID 94 (A): H 7.228 7.228 8.126 -0.898 RESID 95 (I): N 120.330 120.330 118.714 1.616 RESID 95 (I): HA 3.358 3.358 3.849 -0.491 RESID 95 (I): C 175.639 175.639 176.917 -1.278 RESID 95 (I): CA 66.564 66.564 62.682 3.882 RESID 95 (I): CB 38.854 38.854 38.153 0.701 RESID 95 (I): H 7.738 7.738 7.804 -0.066 RESID 96 (K): N 119.846 119.846 118.886 0.960 RESID 96 (K): HA 3.144 3.144 4.053 -0.909 RESID 96 (K): C 177.288 177.288 179.347 -2.059 RESID 96 (K): CA 60.420 60.420 58.910 1.510 RESID 96 (K): CB 32.612 32.612 31.360 1.252 RESID 96 (K): H 8.087 8.087 7.744 0.343 RESID 97 (Q): N 116.484 116.484 119.851 -3.367 RESID 97 (Q): HA 3.848 3.848 4.059 -0.211 RESID 97 (Q): C 177.461 177.461 178.060 -0.599 RESID 97 (Q): CA 59.069 59.069 59.019 0.050 RESID 97 (Q): CB 28.799 28.799 28.375 0.424 RESID 97 (Q): H 7.700 7.700 7.626 0.074 RESID 98 (A): N 121.852 121.852 121.773 0.079 RESID 98 (A): HA 3.921 3.921 4.078 -0.157 RESID 98 (A): C 174.452 174.452 179.713 -5.261 RESID 98 (A): CA 55.207 55.207 54.825 0.382 RESID 98 (A): CB 18.356 18.356 18.629 -0.273 RESID 98 (A): H 7.456 7.456 7.547 -0.091 RESID 99 (I): N 118.810 118.810 118.526 0.284 RESID 99 (I): HA 3.037 3.037 3.674 -0.637 RESID 99 (I): C 176.476 176.476 177.528 -1.052 RESID 99 (I): CA 65.925 65.925 62.986 2.939 RESID 99 (I): CB 38.622 38.622 37.197 1.425 RESID 99 (I): H 7.692 7.692 8.748 -1.056 RESID 100 (A): N 120.478 120.478 120.859 -0.381 RESID 100 (A): HA 3.713 3.713 4.185 -0.472 RESID 100 (A): C 179.910 179.910 178.658 1.252 RESID 100 (A): CA 55.491 55.491 53.814 1.677 RESID 100 (A): CB 18.656 18.656 19.028 -0.372 RESID 100 (A): H 8.164 8.164 7.900 0.264 RESID 101 (A): N 116.616 116.616 121.047 -4.431 RESID 101 (A): HA 4.084 4.084 4.061 0.023 RESID 101 (A): C 177.705 177.705 178.992 -1.287 RESID 101 (A): CA 54.113 54.113 54.123 -0.010 RESID 101 (A): CB 19.576 19.576 19.317 0.259 RESID 101 (A): H 7.649 7.649 7.809 -0.160 RESID 102 (N): N 114.293 114.293 115.228 -0.935 RESID 102 (N): HA 4.753 4.753 4.655 0.098 RESID 102 (N): C 172.210 172.210 176.157 -3.947 RESID 102 (N): CA 54.809 54.809 53.951 0.858 RESID 102 (N): CB 43.388 43.388 39.711 3.677 RESID 102 (N): H 7.110 7.110 8.216 -1.106 N HA C CA CB H RESID 3 (T): 5.704 -0.407 -0.774 1.217 -0.555 -0.328 RESID 4 (Q): 5.009 0.037 1.555 0.668 -0.103 0.637 RESID 5 (F): 2.156 0.346 -0.904 2.117 -0.068 0.089 RESID 6 (K): 3.877 0.167 0.707 0.003 1.171 1.154 RESID 7 (T): -0.947 0.071 -1.525 -0.651 1.269 0.018 RESID 8 (A): -0.351 -0.398 -0.540 0.209 0.651 0.170 RESID 9 (S): -0.562 0.033 -0.176 -0.369 0.694 -0.377 RESID 10 (E): 1.704 0.080 0.230 1.046 2.858 -0.069 RESID 11 (F): 1.342 -0.883 -0.049 0.283 -1.133 -1.076 RESID 12 (D): -0.509 -0.029 -0.147 -0.185 0.144 -1.083 RESID 13 (S): -1.871 -0.071 0.567 0.470 0.371 -0.396 RESID 14 (A): 1.700 -0.026 0.499 0.217 0.318 0.674 RESID 15 (I): -7.138 -0.047 -1.490 0.106 1.188 -0.923 RESID 16 (A): 2.012 -0.253 -1.431 -0.267 0.415 -1.047 RESID 17 (Q): -1.934 -0.018 -0.741 1.258 4.543 -0.421 RESID 18 (D): 7.064 0.292 -1.060 ----- -0.749 -0.078 RESID 19 (K): 1.855 -0.184 -1.867 0.822 -0.650 0.660 RESID 20 (L): -2.671 0.279 -1.305 2.377 0.954 -0.114 RESID 21 (V): 1.775 -0.128 -1.085 1.200 1.379 0.374 RESID 22 (V): 2.650 -0.568 0.098 1.786 0.836 0.578 RESID 23 (V): -3.609 -0.742 0.041 1.510 -0.902 1.237 RESID 24 (A): 4.180 -0.588 -2.517 2.291 -1.663 0.405 RESID 25 (F): -0.548 0.365 -0.517 -1.220 1.176 0.962 RESID 26 (Y): -1.989 0.473 -3.563 -1.687 -0.532 -0.285 RESID 27 (A): -1.405 -0.169 2.460 -0.592 2.546 -2.034 RESID 28 (T): 7.344 -0.376 -0.129 1.985 0.303 2.029 RESID 29 (W): -6.028 -0.392 ----- -1.459 1.575 -0.798 RESID 30 (C): ----- -1.002 ----- 0.819 6.596 ----- RESID 31 (G): ----- ----- ----- 2.605 ----- ----- RESID 32 (P): ----- -0.004 -0.965 0.559 1.174 ----- RESID 33 (C): -1.641 0.360 ----- 5.152 9.484 -0.344 RESID 34 (K): ----- -0.079 -0.233 0.870 0.441 ----- RESID 35 (M): 1.532 -0.088 -0.942 -0.378 -0.361 -0.167 RESID 36 (I): -5.225 0.464 -0.209 -2.202 2.356 -0.623 RESID 37 (A): 2.102 -0.195 ----- 1.210 -0.755 -0.127 RESID 38 (P): ----- 0.027 0.467 0.355 -0.129 ----- RESID 39 (M): 1.009 -0.078 -3.503 1.666 0.356 -0.139 RESID 40 (I): -0.139 0.208 -0.681 -0.505 -0.923 -0.895 RESID 41 (E): -1.032 -0.182 1.319 0.420 0.540 -0.321 RESID 42 (K): 2.495 -0.150 0.116 1.068 -0.572 0.027 RESID 43 (F): 2.896 0.202 0.427 0.920 -0.438 0.089 RESID 44 (S): 5.361 -1.090 -0.499 0.927 -0.833 -0.262 RESID 45 (E): 0.739 -0.127 0.054 -0.314 0.179 -0.879 RESID 46 (Q): 2.718 -0.344 1.267 2.756 1.107 0.445 RESID 47 (Y): -2.712 0.200 ----- 2.684 1.365 0.273 RESID 48 (P): ----- -0.047 -0.630 1.031 0.375 ----- RESID 49 (Q): 4.136 0.016 -0.585 0.618 -0.055 1.027 RESID 50 (A): 5.918 0.624 -1.930 -0.060 1.730 0.568 RESID 51 (D): 2.036 0.184 0.069 0.161 -0.271 0.358 RESID 52 (F): -0.530 0.012 0.350 1.544 0.656 0.369 RESID 53 (Y): -1.448 0.421 -0.713 0.186 3.942 -0.136 RESID 54 (K): -4.112 0.605 -2.045 -1.647 1.440 -0.404 RESID 55 (L): 0.296 -0.102 -3.981 2.416 2.235 -0.215 RESID 56 (D): 6.606 -0.740 1.574 -0.524 -0.502 -0.436 RESID 57 (V): -2.113 -0.501 -0.346 0.438 -0.727 -0.116 RESID 58 (D): 2.376 0.309 -0.428 0.936 0.469 0.057 RESID 59 (E): 1.518 -0.084 -1.436 0.850 1.302 -0.363 RESID 60 (L): 1.213 0.223 -0.379 -0.120 3.406 -0.990 RESID 61 (G): 2.612 ----- 0.618 1.775 ----- 0.584 RESID 62 (D): 0.347 -0.041 0.294 -0.156 -1.048 0.912 RESID 63 (V): 2.453 -0.463 1.960 0.653 -0.097 -0.468 RESID 64 (A): 2.198 0.700 -1.556 1.621 0.728 -0.050 RESID 65 (Q): 2.100 -0.061 ----- 1.705 0.826 0.265 RESID 66 (K): 0.112 -0.067 -1.601 0.176 0.385 0.021 RESID 67 (N): 0.004 -0.367 -2.689 1.414 1.909 -0.612 RESID 68 (E): 0.635 -0.158 -0.287 0.461 0.357 0.035 RESID 69 (V): 1.033 -0.110 -1.039 0.131 -0.685 -0.455 RESID 70 (S): 0.964 -0.162 -1.920 0.594 1.401 -0.041 RESID 71 (A): 2.441 -0.216 -0.261 0.242 0.325 0.105 RESID 72 (M): 1.113 -0.267 ----- 6.078 3.257 0.324 RESID 73 (P): ----- -0.262 -1.134 1.919 1.370 ----- RESID 74 (T): -0.794 0.336 -2.404 1.608 2.696 -0.682 RESID 75 (L): 3.369 0.544 -0.467 -0.134 2.821 0.568 RESID 76 (L): -0.491 0.168 -1.820 0.265 2.972 0.705 RESID 77 (L): 3.420 0.145 -1.542 1.379 1.182 0.202 RESID 78 (F): -0.664 0.579 -0.942 -0.617 1.742 0.463 RESID 79 (K): -3.006 -0.111 0.978 2.763 3.139 0.092 RESID 80 (N): 0.741 -0.273 -0.551 0.224 0.788 -0.510 RESID 81 (G): -1.537 ----- -2.009 0.235 ----- -0.101 RESID 82 (K): 0.775 0.507 -1.603 -0.004 2.606 -0.485 RESID 83 (E): 9.198 0.097 2.695 0.190 1.177 1.081 RESID 84 (V): 4.343 0.273 1.408 -0.486 -0.187 0.805 RESID 85 (A): 0.924 -0.211 -0.975 1.609 1.133 -0.048 RESID 86 (K): -0.488 0.424 0.122 0.382 1.235 -0.196 RESID 87 (V): 1.103 -0.156 0.363 0.621 -1.132 0.342 RESID 88 (V): 3.112 0.016 1.187 1.102 1.356 0.648 RESID 89 (G): -1.437 ----- ----- -1.941 ----- 0.104 RESID 90 (A): ----- 0.265 -0.990 -2.194 0.073 ----- RESID 91 (N): 2.434 0.113 ----- 0.274 0.795 -0.938 RESID 92 (P): ----- -0.292 ----- -1.183 ----- ----- RESID 93 (A): ----- -0.425 0.872 1.381 0.042 ----- RESID 94 (A): 0.867 -0.143 1.170 1.322 0.911 -0.898 RESID 95 (I): 1.616 -0.491 -1.278 3.882 0.701 -0.066 RESID 96 (K): 0.960 -0.909 -2.059 1.510 1.252 0.343 RESID 97 (Q): -3.367 -0.211 -0.599 0.050 0.424 0.074 RESID 98 (A): 0.079 -0.157 -5.261 0.382 -0.273 -0.091 RESID 99 (I): 0.284 -0.637 -1.052 2.939 1.425 -1.056 RESID 100 (A): -0.381 -0.472 1.252 1.677 -0.372 0.264 RESID 101 (A): -4.431 0.023 -1.287 -0.010 0.259 -0.160 RESID 102 (N): -0.935 0.098 -3.947 0.858 3.677 -1.106 DATA CS_STAT_INFO N RMS: 3.036 ppm Count: 91 Average Difference: -0.882 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 105 Average Difference: 0.055 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.521 ppm Count: 89 Average Difference: 0.605 +/- 1.403 ppm DATA CS_STAT_INFO CA RMS: 1.516 ppm Count: 100 Average Difference: -0.724 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 96 Average Difference: -0.926 +/- 1.635 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 91 Average Difference: 0.031 +/- 0.636 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 121.186 4.796 RESID 2 (V): HA 4.054 4.054 4.757 -0.703 RESID 2 (V): CA 61.397 61.397 61.183 0.214 RESID 2 (V): CB 32.844 32.844 33.625 -0.781 RESID 2 (V): H 8.576 8.576 9.282 -0.706 RESID 3 (T): N 126.926 126.926 121.620 5.306 RESID 3 (T): HA 4.120 4.120 4.457 -0.337 RESID 3 (T): C 172.671 172.671 173.392 -0.721 RESID 3 (T): CA 64.010 64.010 62.810 1.200 RESID 3 (T): CB 70.030 70.030 69.987 0.043 RESID 3 (T): H 7.787 7.787 8.259 -0.472 RESID 4 (Q): N 128.743 128.743 122.837 5.906 RESID 4 (Q): HA 4.726 4.726 5.410 -0.684 RESID 4 (Q): C 176.254 176.254 175.154 1.100 RESID 4 (Q): CA 54.925 54.925 53.734 1.191 RESID 4 (Q): CB 30.039 30.039 30.404 -0.365 RESID 4 (Q): H 8.976 8.976 8.291 0.685 RESID 5 (F): N 127.295 127.295 123.720 3.575 RESID 5 (F): HA 4.793 4.793 4.640 0.153 RESID 5 (F): C 175.627 175.627 176.263 -0.636 RESID 5 (F): CA 59.080 59.080 56.298 2.782 RESID 5 (F): CB 41.083 41.083 42.095 -1.012 RESID 5 (F): H 8.434 8.434 7.859 0.575 RESID 6 (K): N 120.464 120.464 116.575 3.889 RESID 6 (K): HA 4.623 4.623 4.434 0.189 RESID 6 (K): C 176.504 176.504 175.720 0.784 RESID 6 (K): CA 56.526 56.526 56.209 0.317 RESID 6 (K): CB 34.660 34.660 33.859 0.801 RESID 6 (K): H 9.821 9.821 8.542 1.279 RESID 7 (T): N 108.286 108.286 109.898 -1.612 RESID 7 (T): HA 4.738 4.738 4.614 0.124 RESID 7 (T): C 173.410 173.410 174.811 -1.401 RESID 7 (T): CA 59.287 59.287 60.421 -1.134 RESID 7 (T): CB 73.138 73.138 72.119 1.019 RESID 7 (T): H 7.467 7.467 7.422 0.045 RESID 8 (A): N 125.007 125.007 126.427 -1.420 RESID 8 (A): HA 3.705 3.705 4.047 -0.342 RESID 8 (A): C 178.859 178.859 179.857 -0.998 RESID 8 (A): CA 55.453 55.453 55.246 0.207 RESID 8 (A): CB 18.689 18.689 18.347 0.342 RESID 8 (A): H 9.038 9.038 8.869 0.169 RESID 9 (S): N 113.408 113.408 113.649 -0.241 RESID 9 (S): HA 4.124 4.124 4.066 0.058 RESID 9 (S): C 176.575 176.575 176.577 -0.002 RESID 9 (S): CA 61.528 61.528 61.760 -0.232 RESID 9 (S): CB 62.703 62.703 62.704 -0.001 RESID 9 (S): H 8.159 8.159 8.453 -0.294 RESID 10 (E): N 123.005 123.005 121.439 1.566 RESID 10 (E): HA 3.853 3.853 3.673 0.180 RESID 10 (E): C 178.294 178.294 178.211 0.083 RESID 10 (E): CA 59.266 59.266 58.846 0.420 RESID 10 (E): CB 31.536 31.536 28.910 2.626 RESID 10 (E): H 7.552 7.552 7.594 -0.042 RESID 11 (F): N 121.633 121.633 119.785 1.848 RESID 11 (F): HA 2.864 2.864 3.579 -0.715 RESID 11 (F): C 176.786 176.786 176.874 -0.088 RESID 11 (F): CA 61.182 61.182 60.849 0.333 RESID 11 (F): CB 38.202 38.202 39.150 -0.948 RESID 11 (F): H 6.632 6.632 7.578 -0.946 RESID 12 (D): N 118.991 118.991 118.760 0.231 RESID 12 (D): HA 3.841 3.841 3.856 -0.015 RESID 12 (D): C 178.286 178.286 178.413 -0.127 RESID 12 (D): CA 57.547 57.547 57.217 0.330 RESID 12 (D): CB 40.790 40.790 40.518 0.272 RESID 12 (D): H 7.687 7.687 8.565 -0.878 RESID 13 (S): N 112.966 112.966 115.523 -2.557 RESID 13 (S): HA 4.022 4.022 4.108 -0.086 RESID 13 (S): C 175.827 175.827 175.992 -0.165 RESID 13 (S): CA 61.410 61.410 61.453 -0.043 RESID 13 (S): CB 63.499 63.499 62.932 0.567 RESID 13 (S): H 7.563 7.563 7.863 -0.300 RESID 14 (A): N 124.823 124.823 123.853 0.970 RESID 14 (A): HA 4.025 4.025 4.091 -0.066 RESID 14 (A): C 179.909 179.909 179.820 0.089 RESID 14 (A): CA 54.710 54.710 54.585 0.125 RESID 14 (A): CB 19.286 19.286 18.695 0.591 RESID 14 (A): H 7.671 7.671 7.186 0.485 RESID 15 (I): N 108.002 108.002 114.851 -6.849 RESID 15 (I): HA 3.721 3.721 3.755 -0.034 RESID 15 (I): C 175.512 175.512 177.102 -1.590 RESID 15 (I): CA 64.058 64.058 64.098 -0.040 RESID 15 (I): CB 38.277 38.277 37.066 1.210 RESID 15 (I): H 7.195 7.195 7.807 -0.612 RESID 16 (A): N 123.051 123.051 120.545 2.506 RESID 16 (A): HA 4.013 4.013 4.207 -0.194 RESID 16 (A): C 176.636 176.636 178.183 -1.547 RESID 16 (A): CA 52.318 52.318 52.599 -0.281 RESID 16 (A): CB 18.956 18.956 18.716 0.240 RESID 16 (A): H 6.623 6.623 7.394 -0.771 RESID 17 (Q): N 116.236 116.236 118.494 -2.258 RESID 17 (Q): HA 4.198 4.198 4.217 -0.019 RESID 17 (Q): C 174.965 174.965 175.590 -0.625 RESID 17 (Q): CA 56.422 56.422 55.068 1.355 RESID 17 (Q): CB 34.338 34.338 29.355 4.983 RESID 17 (Q): H 7.140 7.140 7.447 -0.307 RESID 18 (D): N 123.905 123.905 120.534 3.371 RESID 18 (D): HA 4.998 4.998 4.244 0.754 RESID 18 (D): C 174.817 174.817 175.948 -1.131 RESID 18 (D): CB 39.414 39.414 41.127 -1.713 RESID 18 (D): H 8.651 8.651 8.840 -0.189 RESID 19 (K): N 119.499 119.499 116.764 2.735 RESID 19 (K): HA 4.384 4.384 4.449 -0.065 RESID 19 (K): C 172.740 172.740 176.135 -3.395 RESID 19 (K): CA 55.163 55.163 54.036 1.127 RESID 19 (K): CB 34.721 34.721 33.571 1.150 RESID 19 (K): H 7.950 7.950 7.675 0.275 RESID 20 (L): N 121.877 121.877 123.651 -1.774 RESID 20 (L): HA 4.972 4.972 4.567 0.405 RESID 20 (L): C 173.937 173.937 175.652 -1.715 RESID 20 (L): CA 57.132 57.132 55.632 1.500 RESID 20 (L): CB 42.012 42.012 40.922 1.090 RESID 20 (L): H 8.641 8.641 8.695 -0.054 RESID 21 (V): N 129.812 129.812 128.562 1.250 RESID 21 (V): HA 4.439 4.439 4.602 -0.163 RESID 21 (V): C 173.493 173.493 174.715 -1.222 RESID 21 (V): CA 62.510 62.510 61.025 1.485 RESID 21 (V): CB 34.732 34.732 32.667 2.065 RESID 21 (V): H 9.263 9.263 9.120 0.143 RESID 22 (V): N 131.684 131.684 129.316 2.368 RESID 22 (V): HA 4.408 4.408 4.795 -0.387 RESID 22 (V): C 174.331 174.331 174.089 0.242 RESID 22 (V): CA 61.561 61.561 60.009 1.552 RESID 22 (V): CB 33.630 33.630 32.603 1.027 RESID 22 (V): H 9.006 9.006 9.067 -0.061 RESID 23 (V): N 126.475 126.475 129.979 -3.504 RESID 23 (V): HA 4.422 4.422 5.397 -0.975 RESID 23 (V): C 174.342 174.342 174.385 -0.043 RESID 23 (V): CA 61.672 61.672 59.247 2.425 RESID 23 (V): CB 34.042 34.042 34.680 -0.638 RESID 23 (V): H 9.551 9.551 8.208 1.343 RESID 24 (A): N 131.649 131.649 126.592 5.057 RESID 24 (A): HA 4.953 4.953 5.451 -0.498 RESID 24 (A): C 174.683 174.683 177.058 -2.375 RESID 24 (A): CA 51.712 51.712 49.649 2.063 RESID 24 (A): CB 20.149 20.149 22.534 -2.385 RESID 24 (A): H 8.991 8.991 8.149 0.842 RESID 25 (F): N 124.535 124.535 124.445 0.090 RESID 25 (F): HA 5.002 5.002 4.462 0.540 RESID 25 (F): C 174.231 174.231 174.686 -0.455 RESID 25 (F): CA 58.196 58.196 59.886 -1.690 RESID 25 (F): CB 40.231 40.231 38.899 1.332 RESID 25 (F): H 9.231 9.231 8.492 0.739 RESID 26 (Y): N 121.986 121.986 122.870 -0.884 RESID 26 (Y): HA 5.112 5.112 4.711 0.401 RESID 26 (Y): C 170.727 170.727 174.611 -3.884 RESID 26 (Y): CA 55.240 55.240 55.549 -0.309 RESID 26 (Y): CB 43.023 43.023 43.150 -0.127 RESID 26 (Y): H 8.869 8.869 9.102 -0.233 RESID 27 (A): N 117.474 117.474 119.416 -1.942 RESID 27 (A): HA 4.329 4.329 4.314 0.015 RESID 27 (A): C 178.755 178.755 176.606 2.149 RESID 27 (A): CA 50.966 50.966 51.540 -0.574 RESID 27 (A): CB 22.735 22.735 20.341 2.394 RESID 27 (A): H 6.235 6.235 8.048 -1.813 RESID 28 (T): N 119.624 119.624 111.425 8.199 RESID 28 (T): HA 3.907 3.907 4.182 -0.275 RESID 28 (T): C 174.360 174.360 174.289 0.071 RESID 28 (T): CA 65.865 65.865 63.200 2.664 RESID 28 (T): CB 69.336 69.336 68.944 0.392 RESID 28 (T): H 10.381 10.381 8.260 2.121 RESID 29 (W): N 115.983 115.983 119.319 -3.336 RESID 29 (W): HA 4.590 4.590 4.965 -0.375 RESID 29 (W): CA 53.924 53.924 53.236 0.688 RESID 29 (W): CB 29.460 29.460 27.941 1.519 RESID 29 (W): H 6.472 6.472 6.620 -0.148 RESID 30 (C): HA 3.857 3.857 4.982 -1.125 RESID 30 (C): CA 58.536 58.536 57.384 1.152 RESID 30 (C): CB 37.005 37.005 30.125 6.880 RESID 31 (G): CA 48.989 48.989 47.345 1.644 RESID 32 (P): HA 4.398 4.398 4.270 0.128 RESID 32 (P): C 177.189 177.189 178.511 -1.322 RESID 32 (P): CA 65.366 65.366 64.990 0.376 RESID 32 (P): CB 32.289 32.289 31.187 1.102 RESID 33 (C): N 111.468 111.468 113.139 -1.671 RESID 33 (C): HA 4.223 4.223 3.700 0.523 RESID 33 (C): CA 65.801 65.801 62.273 3.527 RESID 33 (C): CB 34.949 34.949 26.024 8.925 RESID 33 (C): H 7.991 7.991 8.502 -0.511 RESID 34 (K): HA 3.968 3.968 3.887 0.081 RESID 34 (K): C 178.052 178.052 178.209 -0.157 RESID 34 (K): CA 59.661 59.661 58.981 0.680 RESID 34 (K): CB 32.513 32.513 32.287 0.226 RESID 35 (M): N 117.236 117.236 115.489 1.747 RESID 35 (M): HA 4.194 4.194 4.303 -0.109 RESID 35 (M): C 177.451 177.451 178.364 -0.913 RESID 35 (M): CA 57.938 57.938 58.233 -0.295 RESID 35 (M): CB 32.628 32.628 33.284 -0.656 RESID 35 (M): H 7.326 7.326 7.515 -0.189 RESID 36 (I): N 113.758 113.758 119.510 -5.752 RESID 36 (I): HA 4.345 4.345 3.864 0.481 RESID 36 (I): C 176.183 176.183 176.645 -0.462 RESID 36 (I): CA 60.656 60.656 62.704 -2.048 RESID 36 (I): CB 39.657 39.657 37.281 2.376 RESID 36 (I): H 7.315 7.315 8.028 -0.713 RESID 37 (A): N 126.738 126.738 125.475 1.263 RESID 37 (A): HA 4.095 4.095 4.487 -0.392 RESID 37 (A): CA 57.562 57.562 56.138 1.424 RESID 37 (A): CB 15.912 15.912 16.407 -0.495 RESID 37 (A): H 7.447 7.447 7.889 -0.442 RESID 38 (P): HA 4.270 4.270 4.303 -0.033 RESID 38 (P): C 178.922 178.922 178.718 0.204 RESID 38 (P): CA 65.743 65.743 65.484 0.259 RESID 38 (P): CB 31.224 31.224 31.315 -0.091 RESID 39 (M): N 118.310 118.310 118.525 -0.215 RESID 39 (M): HA 3.859 3.859 4.130 -0.271 RESID 39 (M): C 174.441 174.441 178.657 -4.216 RESID 39 (M): CA 58.390 58.390 57.951 0.439 RESID 39 (M): CB 31.394 31.394 31.522 -0.128 RESID 39 (M): H 7.063 7.063 7.323 -0.260 RESID 40 (I): N 119.013 119.013 118.788 0.225 RESID 40 (I): HA 3.595 3.595 3.429 0.166 RESID 40 (I): C 177.267 177.267 178.189 -0.922 RESID 40 (I): CA 64.393 64.393 64.542 -0.149 RESID 40 (I): CB 36.259 36.259 37.278 -1.019 RESID 40 (I): H 7.752 7.752 8.830 -1.078 RESID 41 (E): N 119.530 119.530 120.535 -1.005 RESID 41 (E): HA 3.572 3.572 3.866 -0.294 RESID 41 (E): C 179.597 179.597 178.925 0.672 RESID 41 (E): CA 59.878 59.878 59.861 0.017 RESID 41 (E): CB 29.900 29.900 29.042 0.858 RESID 41 (E): H 7.442 7.442 8.114 -0.672 RESID 42 (K): N 122.053 122.053 120.662 1.391 RESID 42 (K): HA 3.932 3.932 4.088 -0.156 RESID 42 (K): C 179.390 179.390 179.191 0.199 RESID 42 (K): CA 59.532 59.532 58.535 0.997 RESID 42 (K): CB 31.281 31.281 31.762 -0.481 RESID 42 (K): H 7.428 7.428 7.872 -0.444 RESID 43 (F): N 120.250 120.250 117.269 2.981 RESID 43 (F): HA 4.639 4.639 4.473 0.166 RESID 43 (F): C 177.337 177.337 176.801 0.536 RESID 43 (F): CA 59.331 59.331 57.546 1.785 RESID 43 (F): CB 37.737 37.737 38.007 -0.270 RESID 43 (F): H 8.337 8.337 8.436 -0.099 RESID 44 (S): N 117.203 117.203 114.029 3.174 RESID 44 (S): HA 2.967 2.967 2.918 0.049 RESID 44 (S): C 174.934 174.934 174.894 0.040 RESID 44 (S): CA 61.159 61.159 60.256 0.903 RESID 44 (S): CB 62.353 62.353 61.646 0.707 RESID 44 (S): H 7.754 7.754 7.810 -0.056 RESID 45 (E): N 121.664 121.664 119.643 2.021 RESID 45 (E): HA 4.049 4.049 4.013 0.036 RESID 45 (E): C 177.360 177.360 178.087 -0.727 RESID 45 (E): CA 57.739 57.739 57.796 -0.057 RESID 45 (E): CB 30.191 30.191 29.746 0.445 RESID 45 (E): H 6.884 6.884 7.316 -0.432 RESID 46 (Q): N 118.766 118.766 116.715 2.051 RESID 46 (Q): HA 3.948 3.948 4.102 -0.154 RESID 46 (Q): C 177.431 177.431 176.953 0.478 RESID 46 (Q): CA 58.372 58.372 56.888 1.484 RESID 46 (Q): CB 30.160 30.160 29.730 0.430 RESID 46 (Q): H 7.551 7.551 7.474 0.077 RESID 47 (Y): N 117.012 117.012 115.861 1.151 RESID 47 (Y): HA 4.971 4.971 5.039 -0.068 RESID 47 (Y): CA 56.523 56.523 54.094 2.429 RESID 47 (Y): CB 38.479 38.479 37.865 0.614 RESID 47 (Y): H 7.426 7.426 7.595 -0.169 RESID 48 (P): HA 4.388 4.388 4.607 -0.219 RESID 48 (P): C 176.927 176.927 177.188 -0.261 RESID 48 (P): CA 65.425 65.425 64.552 0.873 RESID 48 (P): CB 32.619 32.619 32.169 0.451 RESID 49 (Q): N 120.194 120.194 117.119 3.075 RESID 49 (Q): HA 4.369 4.369 4.371 -0.002 RESID 49 (Q): C 174.438 174.438 175.319 -0.881 RESID 49 (Q): CA 56.832 56.832 55.426 1.406 RESID 49 (Q): CB 28.164 28.164 28.246 -0.082 RESID 49 (Q): H 9.624 9.624 8.483 1.141 RESID 50 (A): N 128.180 128.180 121.163 7.017 RESID 50 (A): HA 5.048 5.048 4.541 0.507 RESID 50 (A): C 174.685 174.685 175.719 -1.034 RESID 50 (A): CA 50.518 50.518 50.617 -0.099 RESID 50 (A): CB 22.754 22.754 21.889 0.865 RESID 50 (A): H 8.179 8.179 7.212 0.967 RESID 51 (D): N 121.032 121.032 121.336 -0.304 RESID 51 (D): HA 5.102 5.102 4.566 0.536 RESID 51 (D): C 174.171 174.171 174.464 -0.293 RESID 51 (D): CA 53.515 53.515 53.369 0.146 RESID 51 (D): CB 44.782 44.782 42.447 2.335 RESID 51 (D): H 8.435 8.435 8.382 0.053 RESID 52 (F): N 121.696 121.696 120.921 0.775 RESID 52 (F): HA 5.172 5.172 5.155 0.017 RESID 52 (F): C 174.110 174.110 173.513 0.597 RESID 52 (F): CA 57.189 57.189 55.575 1.614 RESID 52 (F): CB 42.291 42.291 38.861 3.430 RESID 52 (F): H 8.983 8.983 7.252 1.731 RESID 53 (Y): N 122.042 122.042 121.795 0.247 RESID 53 (Y): HA 5.495 5.495 5.240 0.255 RESID 53 (Y): C 174.002 174.002 175.420 -1.418 RESID 53 (Y): CA 56.214 56.214 55.793 0.421 RESID 53 (Y): CB 46.407 46.407 42.143 4.264 RESID 53 (Y): H 9.362 9.362 9.021 0.341 RESID 54 (K): N 116.808 116.808 119.784 -2.976 RESID 54 (K): HA 5.505 5.505 4.774 0.731 RESID 54 (K): C 172.792 172.792 174.413 -1.621 RESID 54 (K): CA 53.943 53.943 54.242 -0.299 RESID 54 (K): CB 36.950 36.950 35.265 1.685 RESID 54 (K): H 8.463 8.463 9.018 -0.555 RESID 55 (L): N 123.826 123.826 122.065 1.761 RESID 55 (L): HA 4.472 4.472 4.412 0.060 RESID 55 (L): C 171.652 171.652 175.643 -3.991 RESID 55 (L): CA 55.906 55.906 53.708 2.198 RESID 55 (L): CB 46.528 46.528 43.608 2.920 RESID 55 (L): H 8.688 8.688 8.892 -0.204 RESID 56 (D): N 127.169 127.169 123.534 3.635 RESID 56 (D): HA 4.130 4.130 4.738 -0.608 RESID 56 (D): C 177.692 177.692 176.231 1.461 RESID 56 (D): CA 54.074 54.074 54.731 -0.657 RESID 56 (D): CB 41.388 41.388 41.154 0.234 RESID 56 (D): H 8.595 8.595 8.791 -0.196 RESID 57 (V): N 123.562 123.562 125.172 -1.610 RESID 57 (V): HA 3.491 3.491 3.900 -0.409 RESID 57 (V): C 175.413 175.413 175.505 -0.092 RESID 57 (V): CA 65.095 65.095 64.707 0.388 RESID 57 (V): CB 31.658 31.658 31.897 -0.239 RESID 57 (V): H 8.712 8.712 8.799 -0.087 RESID 58 (D): N 120.070 120.070 117.222 2.848 RESID 58 (D): HA 4.827 4.827 4.637 0.190 RESID 58 (D): C 177.131 177.131 177.760 -0.629 RESID 58 (D): CA 57.693 57.693 56.609 1.084 RESID 58 (D): CB 40.827 40.827 40.346 0.481 RESID 58 (D): H 8.670 8.670 8.414 0.256 RESID 59 (E): N 120.889 120.889 117.970 2.919 RESID 59 (E): HA 4.358 4.358 4.583 -0.225 RESID 59 (E): C 176.606 176.606 177.061 -0.455 RESID 59 (E): CA 57.881 57.881 55.860 2.021 RESID 59 (E): CB 32.138 32.138 30.969 1.169 RESID 59 (E): H 7.616 7.616 8.062 -0.446 RESID 60 (L): N 122.457 122.457 120.764 1.693 RESID 60 (L): HA 4.916 4.916 4.749 0.167 RESID 60 (L): C 176.538 176.538 177.493 -0.955 RESID 60 (L): CA 52.864 52.864 53.144 -0.280 RESID 60 (L): CB 42.270 42.270 40.194 2.076 RESID 60 (L): H 7.690 7.690 8.275 -0.586 RESID 61 (G): N 112.065 112.065 109.311 2.754 RESID 61 (G): C 175.917 175.917 175.617 0.300 RESID 61 (G): CA 48.760 48.760 46.630 2.130 RESID 61 (G): H 8.267 8.267 8.612 -0.345 RESID 62 (D): N 120.904 120.904 121.350 -0.446 RESID 62 (D): HA 4.302 4.302 4.408 -0.106 RESID 62 (D): C 178.355 178.355 178.154 0.201 RESID 62 (D): CA 57.045 57.045 57.857 -0.812 RESID 62 (D): CB 39.646 39.646 40.512 -0.866 RESID 62 (D): H 9.155 9.155 8.339 0.816 RESID 63 (V): N 121.465 121.465 119.863 1.602 RESID 63 (V): HA 3.310 3.310 3.832 -0.522 RESID 63 (V): C 178.724 178.724 177.014 1.710 RESID 63 (V): CA 65.878 65.878 65.156 0.722 RESID 63 (V): CB 31.718 31.718 31.850 -0.132 RESID 63 (V): H 7.263 7.263 7.797 -0.534 RESID 64 (A): N 123.341 123.341 121.940 1.401 RESID 64 (A): HA 3.774 3.774 3.562 0.212 RESID 64 (A): C 177.984 177.984 179.673 -1.689 RESID 64 (A): CA 56.326 56.326 55.275 1.051 RESID 64 (A): CB 18.296 18.296 18.089 0.207 RESID 64 (A): H 7.248 7.248 7.716 -0.468 RESID 65 (Q): N 118.749 118.749 117.517 1.232 RESID 65 (Q): HA 4.013 4.013 3.981 0.032 RESID 65 (Q): CA 59.524 59.524 58.609 0.915 RESID 65 (Q): CB 28.802 28.802 28.755 0.047 RESID 65 (Q): H 8.276 8.276 8.382 -0.106 RESID 66 (K): N 120.950 120.950 120.402 0.548 RESID 66 (K): HA 4.033 4.033 4.147 -0.114 RESID 66 (K): C 176.439 176.439 177.574 -1.135 RESID 66 (K): CA 59.276 59.276 58.777 0.499 RESID 66 (K): CB 32.706 32.706 32.195 0.511 RESID 66 (K): H 7.984 7.984 8.060 -0.076 RESID 67 (N): N 115.512 115.512 117.153 -1.641 RESID 67 (N): HA 4.698 4.698 4.946 -0.248 RESID 67 (N): C 171.075 171.075 173.977 -2.902 RESID 67 (N): CA 54.555 54.555 53.732 0.823 RESID 67 (N): CB 40.572 40.572 39.676 0.896 RESID 67 (N): H 7.052 7.052 7.713 -0.661 RESID 68 (E): N 115.540 115.540 114.701 0.839 RESID 68 (E): HA 3.724 3.724 3.858 -0.134 RESID 68 (E): C 175.135 175.135 174.781 0.354 RESID 68 (E): CA 57.472 57.472 56.861 0.611 RESID 68 (E): CB 27.320 27.320 27.344 -0.024 RESID 68 (E): H 7.708 7.708 7.551 0.157 RESID 69 (V): N 121.037 121.037 120.121 0.916 RESID 69 (V): HA 3.891 3.891 3.923 -0.032 RESID 69 (V): C 174.845 174.845 175.983 -1.138 RESID 69 (V): CA 63.315 63.315 62.797 0.518 RESID 69 (V): CB 31.259 31.259 31.693 -0.434 RESID 69 (V): H 7.786 7.786 8.118 -0.332 RESID 70 (S): N 123.071 123.071 122.978 0.093 RESID 70 (S): HA 4.453 4.453 4.583 -0.130 RESID 70 (S): C 172.450 172.450 174.179 -1.729 RESID 70 (S): CA 58.194 58.194 58.309 -0.115 RESID 70 (S): CB 65.148 65.148 63.970 1.178 RESID 70 (S): H 8.556 8.556 8.782 -0.226 RESID 71 (A): N 127.000 127.000 124.799 2.201 RESID 71 (A): HA 4.554 4.554 4.801 -0.247 RESID 71 (A): C 175.018 175.018 175.105 -0.087 RESID 71 (A): CA 51.898 51.898 51.709 0.189 RESID 71 (A): CB 21.560 21.560 20.698 0.862 RESID 71 (A): H 7.884 7.884 7.827 0.057 RESID 72 (M): N 120.240 120.240 117.619 2.621 RESID 72 (M): HA 4.827 4.827 5.035 -0.208 RESID 72 (M): CA 57.888 57.888 52.231 5.657 RESID 72 (M): CB 36.102 36.102 33.056 3.046 RESID 72 (M): H 8.664 8.664 8.243 0.421 RESID 73 (P): HA 4.988 4.988 5.039 -0.051 RESID 73 (P): C 175.162 175.162 176.164 -1.002 RESID 73 (P): CA 64.042 64.042 61.932 2.110 RESID 73 (P): CB 35.151 35.151 33.634 1.517 RESID 74 (T): N 114.942 114.942 115.605 -0.663 RESID 74 (T): HA 4.995 4.995 4.661 0.334 RESID 74 (T): C 170.891 170.891 173.506 -2.615 RESID 74 (T): CA 63.926 63.926 62.244 1.682 RESID 74 (T): CB 73.856 73.856 71.158 2.698 RESID 74 (T): H 7.490 7.490 8.373 -0.883 RESID 75 (L): N 132.149 132.149 129.056 3.093 RESID 75 (L): HA 5.493 5.493 5.012 0.481 RESID 75 (L): C 174.331 174.331 174.903 -0.572 RESID 75 (L): CA 53.852 53.852 54.104 -0.252 RESID 75 (L): CB 45.160 45.160 42.270 2.890 RESID 75 (L): H 9.427 9.427 8.734 0.693 RESID 76 (L): N 124.814 124.814 125.691 -0.877 RESID 76 (L): HA 4.932 4.932 4.862 0.070 RESID 76 (L): C 173.732 173.732 175.797 -2.065 RESID 76 (L): CA 54.032 54.032 53.859 0.173 RESID 76 (L): CB 46.726 46.726 43.573 3.153 RESID 76 (L): H 9.240 9.240 8.580 0.660 RESID 77 (L): N 123.770 123.770 120.730 3.040 RESID 77 (L): HA 5.251 5.251 5.429 -0.178 RESID 77 (L): C 174.442 174.442 176.216 -1.774 RESID 77 (L): CA 55.087 55.087 53.498 1.589 RESID 77 (L): CB 43.250 43.250 42.454 0.796 RESID 77 (L): H 8.175 8.175 8.018 0.157 RESID 78 (F): N 122.975 122.975 123.226 -0.251 RESID 78 (F): HA 5.397 5.397 4.865 0.532 RESID 78 (F): C 173.920 173.920 174.994 -1.074 RESID 78 (F): CA 56.867 56.867 57.194 -0.327 RESID 78 (F): CB 44.858 44.858 43.140 1.718 RESID 78 (F): H 9.742 9.742 9.284 0.458 RESID 79 (K): N 118.164 118.164 121.344 -3.180 RESID 79 (K): HA 4.817 4.817 4.857 -0.040 RESID 79 (K): C 177.194 177.194 175.991 1.203 RESID 79 (K): CA 57.980 57.980 55.684 2.296 RESID 79 (K): CB 37.031 37.031 34.539 2.492 RESID 79 (K): H 8.745 8.745 8.589 0.156 RESID 80 (N): N 126.660 126.660 125.841 0.819 RESID 80 (N): HA 4.291 4.291 4.389 -0.098 RESID 80 (N): C 174.868 174.868 175.969 -1.101 RESID 80 (N): CA 54.925 54.925 53.813 1.112 RESID 80 (N): CB 38.055 38.055 36.363 1.692 RESID 80 (N): H 8.893 8.893 9.042 -0.149 RESID 81 (G): N 103.991 103.991 105.080 -1.089 RESID 81 (G): C 172.724 172.724 174.945 -2.221 RESID 81 (G): CA 46.145 46.145 45.760 0.385 RESID 81 (G): H 8.639 8.639 8.894 -0.255 RESID 82 (K): N 120.266 120.266 119.264 1.002 RESID 82 (K): HA 4.937 4.937 4.475 0.462 RESID 82 (K): C 174.364 174.364 175.547 -1.183 RESID 82 (K): CA 55.602 55.602 55.328 0.274 RESID 82 (K): CB 35.830 35.830 33.136 2.694 RESID 82 (K): H 7.576 7.576 8.215 -0.639 RESID 83 (E): N 126.445 126.445 116.751 9.694 RESID 83 (E): HA 3.867 3.867 3.627 0.240 RESID 83 (E): C 176.728 176.728 174.484 2.244 RESID 83 (E): CA 57.345 57.345 57.269 0.076 RESID 83 (E): CB 30.927 30.927 29.587 1.340 RESID 83 (E): H 8.819 8.819 7.843 0.976 RESID 84 (V): N 123.147 123.147 118.490 4.657 RESID 84 (V): HA 4.417 4.417 4.137 0.280 RESID 84 (V): C 175.128 175.128 173.770 1.358 RESID 84 (V): CA 61.453 61.453 62.075 -0.622 RESID 84 (V): CB 33.692 33.692 33.983 -0.291 RESID 84 (V): H 9.258 9.258 8.375 0.883 RESID 85 (A): N 122.281 122.281 120.745 1.536 RESID 85 (A): HA 4.414 4.414 4.557 -0.143 RESID 85 (A): C 173.291 173.291 174.522 -1.231 RESID 85 (A): CA 53.133 53.133 51.634 1.499 RESID 85 (A): CB 22.544 22.544 21.399 1.145 RESID 85 (A): H 7.573 7.573 7.581 -0.008 RESID 86 (K): N 120.704 120.704 121.393 -0.689 RESID 86 (K): HA 4.933 4.933 4.639 0.294 RESID 86 (K): C 174.506 174.506 174.598 -0.092 RESID 86 (K): CA 55.860 55.860 56.159 -0.299 RESID 86 (K): CB 35.979 35.979 34.407 1.571 RESID 86 (K): H 8.014 8.014 8.328 -0.314 RESID 87 (V): N 126.817 126.817 126.946 -0.129 RESID 87 (V): HA 4.276 4.276 4.443 -0.167 RESID 87 (V): C 174.002 174.002 174.193 -0.191 RESID 87 (V): CA 62.070 62.070 60.983 1.087 RESID 87 (V): CB 34.958 34.958 35.211 -0.253 RESID 87 (V): H 9.186 9.186 9.152 0.034 RESID 88 (V): N 129.683 129.683 120.957 8.726 RESID 88 (V): HA 4.446 4.446 4.432 0.014 RESID 88 (V): C 175.594 175.594 175.654 -0.060 RESID 88 (V): CA 62.462 62.462 60.519 1.943 RESID 88 (V): CB 33.275 33.275 30.832 2.443 RESID 88 (V): H 9.026 9.026 8.420 0.606 RESID 89 (G): N 114.918 114.918 114.595 0.323 RESID 89 (G): CA 44.014 44.014 45.762 -1.748 RESID 89 (G): H 8.298 8.298 7.737 0.561 RESID 90 (A): HA 4.227 4.227 4.316 -0.089 RESID 90 (A): C 174.279 174.279 177.278 -2.999 RESID 90 (A): CA 50.915 50.915 52.044 -1.129 RESID 90 (A): CB 18.480 18.480 17.867 0.613 RESID 91 (N): N 121.022 121.022 122.554 -1.532 RESID 91 (N): HA 5.114 5.114 5.076 0.038 RESID 91 (N): CA 50.500 50.500 50.258 0.242 RESID 91 (N): CB 39.514 39.514 37.884 1.630 RESID 91 (N): H 7.360 7.360 7.922 -0.562 RESID 92 (P): HA 4.116 4.116 4.225 -0.109 RESID 92 (P): CA 63.392 63.392 64.747 -1.355 RESID 93 (A): HA 4.074 4.074 4.411 -0.337 RESID 93 (A): C 179.673 179.673 179.057 0.616 RESID 93 (A): CA 55.353 55.353 53.771 1.582 RESID 93 (A): CB 18.455 18.455 18.491 -0.036 RESID 94 (A): N 121.514 121.514 121.027 0.487 RESID 94 (A): HA 4.064 4.064 4.195 -0.131 RESID 94 (A): C 180.373 180.373 179.199 1.174 RESID 94 (A): CA 55.418 55.418 54.013 1.405 RESID 94 (A): CB 19.268 19.268 18.300 0.968 RESID 94 (A): H 7.228 7.228 7.963 -0.735 RESID 95 (I): N 120.330 120.330 119.943 0.387 RESID 95 (I): HA 3.358 3.358 3.790 -0.432 RESID 95 (I): C 175.639 175.639 177.362 -1.723 RESID 95 (I): CA 66.564 66.564 62.891 3.673 RESID 95 (I): CB 38.854 38.854 37.942 0.912 RESID 95 (I): H 7.738 7.738 7.874 -0.136 RESID 96 (K): N 119.846 119.846 119.556 0.290 RESID 96 (K): HA 3.144 3.144 4.061 -0.917 RESID 96 (K): C 177.288 177.288 178.764 -1.476 RESID 96 (K): CA 60.420 60.420 59.193 1.227 RESID 96 (K): CB 32.612 32.612 31.861 0.751 RESID 96 (K): H 8.087 8.087 7.767 0.320 RESID 97 (Q): N 116.484 116.484 119.318 -2.834 RESID 97 (Q): HA 3.848 3.848 4.048 -0.200 RESID 97 (Q): C 177.461 177.461 178.143 -0.682 RESID 97 (Q): CA 59.069 59.069 58.999 0.070 RESID 97 (Q): CB 28.799 28.799 28.474 0.326 RESID 97 (Q): H 7.700 7.700 7.699 0.001 RESID 98 (A): N 121.852 121.852 121.569 0.283 RESID 98 (A): HA 3.921 3.921 4.091 -0.170 RESID 98 (A): C 174.452 174.452 179.916 -5.464 RESID 98 (A): CA 55.207 55.207 54.853 0.354 RESID 98 (A): CB 18.356 18.356 18.554 -0.198 RESID 98 (A): H 7.456 7.456 7.600 -0.144 RESID 99 (I): N 118.810 118.810 118.706 0.104 RESID 99 (I): HA 3.037 3.037 3.761 -0.724 RESID 99 (I): C 176.476 176.476 177.846 -1.370 RESID 99 (I): CA 65.925 65.925 63.034 2.891 RESID 99 (I): CB 38.622 38.622 37.280 1.342 RESID 99 (I): H 7.692 7.692 8.605 -0.913 RESID 100 (A): N 120.478 120.478 121.887 -1.409 RESID 100 (A): HA 3.713 3.713 4.186 -0.473 RESID 100 (A): C 179.910 179.910 178.872 1.038 RESID 100 (A): CA 55.491 55.491 54.271 1.220 RESID 100 (A): CB 18.656 18.656 18.850 -0.194 RESID 100 (A): H 8.164 8.164 8.268 -0.104 RESID 101 (A): N 116.616 116.616 120.166 -3.550 RESID 101 (A): HA 4.084 4.084 4.008 0.076 RESID 101 (A): C 177.705 177.705 179.058 -1.353 RESID 101 (A): CA 54.113 54.113 54.116 -0.003 RESID 101 (A): CB 19.576 19.576 19.217 0.359 RESID 101 (A): H 7.649 7.649 7.808 -0.159 RESID 102 (N): N 114.293 114.293 114.871 -0.578 RESID 102 (N): HA 4.753 4.753 4.632 0.121 RESID 102 (N): C 172.210 172.210 176.228 -4.018 RESID 102 (N): CA 54.809 54.809 54.348 0.461 RESID 102 (N): CB 43.388 43.388 39.469 3.919 RESID 102 (N): H 7.110 7.110 7.876 -0.766 N HA C CA CB H RESID 3 (T): 5.306 -0.337 -0.721 1.200 0.043 -0.472 RESID 4 (Q): 5.906 -0.684 1.100 1.191 -0.365 0.685 RESID 5 (F): 3.575 0.153 -0.636 2.782 -1.012 0.575 RESID 6 (K): 3.889 0.189 0.784 0.317 0.801 1.279 RESID 7 (T): -1.612 0.124 -1.401 -1.134 1.019 0.045 RESID 8 (A): -1.420 -0.342 -0.998 0.207 0.342 0.169 RESID 9 (S): -0.241 0.058 -0.002 -0.232 -0.001 -0.294 RESID 10 (E): 1.566 0.180 0.083 0.420 2.626 -0.042 RESID 11 (F): 1.848 -0.715 -0.088 0.333 -0.948 -0.946 RESID 12 (D): 0.231 -0.015 -0.127 0.330 0.272 -0.878 RESID 13 (S): -2.557 -0.086 -0.165 -0.043 0.567 -0.300 RESID 14 (A): 0.970 -0.066 0.089 0.125 0.591 0.485 RESID 15 (I): -6.849 -0.034 -1.590 -0.040 1.210 -0.612 RESID 16 (A): 2.506 -0.194 -1.547 -0.281 0.240 -0.771 RESID 17 (Q): -2.258 -0.019 -0.625 1.355 4.983 -0.307 RESID 18 (D): 3.371 0.754 -1.131 ----- -1.713 -0.189 RESID 19 (K): 2.735 -0.065 -3.395 1.127 1.150 0.275 RESID 20 (L): -1.774 0.405 -1.715 1.500 1.090 -0.054 RESID 21 (V): 1.250 -0.163 -1.222 1.485 2.065 0.143 RESID 22 (V): 2.368 -0.387 0.242 1.552 1.027 -0.061 RESID 23 (V): -3.504 -0.975 -0.043 2.425 -0.638 1.343 RESID 24 (A): 5.057 -0.498 -2.375 2.063 -2.385 0.842 RESID 25 (F): 0.090 0.540 -0.455 -1.690 1.332 0.739 RESID 26 (Y): -0.884 0.401 -3.884 -0.309 -0.127 -0.233 RESID 27 (A): -1.942 0.015 2.149 -0.574 2.394 -1.813 RESID 28 (T): 8.199 -0.275 0.071 2.664 0.392 2.121 RESID 29 (W): -3.336 -0.375 ----- 0.688 1.519 -0.148 RESID 30 (C): ----- -1.125 ----- 1.152 6.880 ----- RESID 31 (G): ----- ----- ----- 1.644 ----- ----- RESID 32 (P): ----- 0.128 -1.322 0.376 1.102 ----- RESID 33 (C): -1.671 0.523 ----- 3.527 8.925 -0.511 RESID 34 (K): ----- 0.081 -0.157 0.680 0.226 ----- RESID 35 (M): 1.747 -0.109 -0.913 -0.295 -0.656 -0.189 RESID 36 (I): -5.752 0.481 -0.462 -2.048 2.376 -0.713 RESID 37 (A): 1.263 -0.392 ----- 1.424 -0.495 -0.442 RESID 38 (P): ----- -0.033 0.204 0.259 -0.091 ----- RESID 39 (M): -0.215 -0.271 -4.216 0.439 -0.128 -0.260 RESID 40 (I): 0.225 0.166 -0.922 -0.149 -1.019 -1.078 RESID 41 (E): -1.005 -0.294 0.672 0.017 0.858 -0.672 RESID 42 (K): 1.391 -0.156 0.199 0.997 -0.481 -0.444 RESID 43 (F): 2.981 0.166 0.536 1.785 -0.270 -0.099 RESID 44 (S): 3.174 0.049 0.040 0.903 0.707 -0.056 RESID 45 (E): 2.021 0.036 -0.727 -0.057 0.445 -0.432 RESID 46 (Q): 2.051 -0.154 0.478 1.484 0.430 0.077 RESID 47 (Y): 1.151 -0.068 ----- 2.429 0.614 -0.169 RESID 48 (P): ----- -0.219 -0.261 0.873 0.451 ----- RESID 49 (Q): 3.075 -0.002 -0.881 1.406 -0.082 1.141 RESID 50 (A): 7.017 0.507 -1.034 -0.099 0.865 0.967 RESID 51 (D): -0.304 0.536 -0.293 0.146 2.335 0.053 RESID 52 (F): 0.775 0.017 0.597 1.614 3.430 1.731 RESID 53 (Y): 0.247 0.255 -1.418 0.421 4.264 0.341 RESID 54 (K): -2.976 0.731 -1.621 -0.299 1.685 -0.555 RESID 55 (L): 1.761 0.060 -3.991 2.198 2.920 -0.204 RESID 56 (D): 3.635 -0.608 1.461 -0.657 0.234 -0.196 RESID 57 (V): -1.610 -0.409 -0.092 0.388 -0.239 -0.087 RESID 58 (D): 2.848 0.190 -0.629 1.084 0.481 0.256 RESID 59 (E): 2.919 -0.225 -0.455 2.021 1.169 -0.446 RESID 60 (L): 1.693 0.167 -0.955 -0.280 2.076 -0.586 RESID 61 (G): 2.754 ----- 0.300 2.130 ----- -0.345 RESID 62 (D): -0.446 -0.106 0.201 -0.812 -0.866 0.816 RESID 63 (V): 1.602 -0.522 1.710 0.722 -0.132 -0.534 RESID 64 (A): 1.401 0.212 -1.689 1.051 0.207 -0.468 RESID 65 (Q): 1.232 0.032 ----- 0.915 0.047 -0.106 RESID 66 (K): 0.548 -0.114 -1.135 0.499 0.511 -0.076 RESID 67 (N): -1.641 -0.248 -2.902 0.823 0.896 -0.661 RESID 68 (E): 0.839 -0.134 0.354 0.611 -0.024 0.157 RESID 69 (V): 0.916 -0.032 -1.138 0.518 -0.434 -0.332 RESID 70 (S): 0.093 -0.130 -1.729 -0.115 1.178 -0.226 RESID 71 (A): 2.201 -0.247 -0.087 0.189 0.862 0.057 RESID 72 (M): 2.621 -0.208 ----- 5.657 3.046 0.421 RESID 73 (P): ----- -0.051 -1.002 2.110 1.517 ----- RESID 74 (T): -0.663 0.334 -2.615 1.682 2.698 -0.883 RESID 75 (L): 3.093 0.481 -0.572 -0.252 2.890 0.693 RESID 76 (L): -0.877 0.070 -2.065 0.173 3.153 0.660 RESID 77 (L): 3.040 -0.178 -1.774 1.589 0.796 0.157 RESID 78 (F): -0.251 0.532 -1.074 -0.327 1.718 0.458 RESID 79 (K): -3.180 -0.040 1.203 2.296 2.492 0.156 RESID 80 (N): 0.819 -0.098 -1.101 1.112 1.692 -0.149 RESID 81 (G): -1.089 ----- -2.221 0.385 ----- -0.255 RESID 82 (K): 1.002 0.462 -1.183 0.274 2.694 -0.639 RESID 83 (E): 9.694 0.240 2.244 0.076 1.340 0.976 RESID 84 (V): 4.657 0.280 1.358 -0.622 -0.291 0.883 RESID 85 (A): 1.536 -0.143 -1.231 1.499 1.145 -0.008 RESID 86 (K): -0.689 0.294 -0.092 -0.299 1.571 -0.314 RESID 87 (V): -0.129 -0.167 -0.191 1.087 -0.253 0.034 RESID 88 (V): 8.726 0.014 -0.060 1.943 2.443 0.606 RESID 89 (G): 0.323 ----- ----- -1.748 ----- 0.561 RESID 90 (A): ----- -0.089 -2.999 -1.129 0.613 ----- RESID 91 (N): -1.532 0.038 ----- 0.242 1.630 -0.562 RESID 92 (P): ----- -0.109 ----- -1.355 ----- ----- RESID 93 (A): ----- -0.337 0.616 1.582 -0.036 ----- RESID 94 (A): 0.487 -0.131 1.174 1.405 0.968 -0.735 RESID 95 (I): 0.387 -0.432 -1.723 3.673 0.912 -0.136 RESID 96 (K): 0.290 -0.917 -1.476 1.227 0.751 0.320 RESID 97 (Q): -2.834 -0.200 -0.682 0.070 0.326 0.001 RESID 98 (A): 0.283 -0.170 -5.464 0.354 -0.198 -0.144 RESID 99 (I): 0.104 -0.724 -1.370 2.891 1.342 -0.913 RESID 100 (A): -1.409 -0.473 1.038 1.220 -0.194 -0.104 RESID 101 (A): -3.550 0.076 -1.353 -0.003 0.359 -0.159 RESID 102 (N): -0.578 0.121 -4.018 0.461 3.919 -0.766 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 91 Average Difference: -0.918 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 105 Average Difference: 0.042 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.590 ppm Count: 89 Average Difference: 0.747 +/- 1.411 ppm DATA CS_STAT_INFO CA RMS: 1.408 ppm Count: 100 Average Difference: -0.749 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.917 ppm Count: 96 Average Difference: -1.000 +/- 1.644 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 91 Average Difference: 0.036 +/- 0.635 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 121.289 4.693 RESID 2 (V): HA 4.054 4.054 4.454 -0.400 RESID 2 (V): CA 61.397 61.397 60.469 0.928 RESID 2 (V): CB 32.844 32.844 33.617 -0.773 RESID 2 (V): H 8.576 8.576 8.153 0.423 RESID 3 (T): N 126.926 126.926 122.084 4.842 RESID 3 (T): HA 4.120 4.120 4.609 -0.489 RESID 3 (T): C 172.671 172.671 173.259 -0.588 RESID 3 (T): CA 64.010 64.010 61.709 2.301 RESID 3 (T): CB 70.030 70.030 70.507 -0.477 RESID 3 (T): H 7.787 7.787 8.161 -0.374 RESID 4 (Q): N 128.743 128.743 123.433 5.310 RESID 4 (Q): HA 4.726 4.726 4.760 -0.034 RESID 4 (Q): C 176.254 176.254 174.842 1.412 RESID 4 (Q): CA 54.925 54.925 54.244 0.681 RESID 4 (Q): CB 30.039 30.039 29.584 0.455 RESID 4 (Q): H 8.976 8.976 8.303 0.673 RESID 5 (F): N 127.295 127.295 124.295 3.000 RESID 5 (F): HA 4.793 4.793 4.419 0.374 RESID 5 (F): C 175.627 175.627 177.115 -1.488 RESID 5 (F): CA 59.080 59.080 57.167 1.913 RESID 5 (F): CB 41.083 41.083 39.638 1.445 RESID 5 (F): H 8.434 8.434 8.483 -0.049 RESID 6 (K): N 120.464 120.464 120.769 -0.305 RESID 6 (K): HA 4.623 4.623 4.257 0.366 RESID 6 (K): C 176.504 176.504 176.094 0.410 RESID 6 (K): CA 56.526 56.526 57.035 -0.509 RESID 6 (K): CB 34.660 34.660 32.606 2.054 RESID 6 (K): H 9.821 9.821 8.630 1.191 RESID 7 (T): N 108.286 108.286 107.686 0.600 RESID 7 (T): HA 4.738 4.738 4.658 0.080 RESID 7 (T): C 173.410 173.410 174.773 -1.363 RESID 7 (T): CA 59.287 59.287 59.106 0.181 RESID 7 (T): CB 73.138 73.138 72.273 0.865 RESID 7 (T): H 7.467 7.467 7.395 0.072 RESID 8 (A): N 125.007 125.007 125.986 -0.979 RESID 8 (A): HA 3.705 3.705 4.111 -0.406 RESID 8 (A): C 178.859 178.859 179.609 -0.750 RESID 8 (A): CA 55.453 55.453 55.201 0.252 RESID 8 (A): CB 18.689 18.689 17.953 0.736 RESID 8 (A): H 9.038 9.038 8.986 0.052 RESID 9 (S): N 113.408 113.408 114.740 -1.332 RESID 9 (S): HA 4.124 4.124 4.143 -0.019 RESID 9 (S): C 176.575 176.575 176.833 -0.258 RESID 9 (S): CA 61.528 61.528 61.780 -0.252 RESID 9 (S): CB 62.703 62.703 62.001 0.702 RESID 9 (S): H 8.159 8.159 8.450 -0.291 RESID 10 (E): N 123.005 123.005 121.784 1.221 RESID 10 (E): HA 3.853 3.853 3.720 0.133 RESID 10 (E): C 178.294 178.294 177.825 0.469 RESID 10 (E): CA 59.266 59.266 58.779 0.487 RESID 10 (E): CB 31.536 31.536 28.905 2.631 RESID 10 (E): H 7.552 7.552 7.836 -0.284 RESID 11 (F): N 121.633 121.633 119.789 1.844 RESID 11 (F): HA 2.864 2.864 3.562 -0.698 RESID 11 (F): C 176.786 176.786 176.843 -0.057 RESID 11 (F): CA 61.182 61.182 60.843 0.339 RESID 11 (F): CB 38.202 38.202 39.073 -0.871 RESID 11 (F): H 6.632 6.632 7.572 -0.940 RESID 12 (D): N 118.991 118.991 119.054 -0.063 RESID 12 (D): HA 3.841 3.841 3.728 0.113 RESID 12 (D): C 178.286 178.286 178.328 -0.042 RESID 12 (D): CA 57.547 57.547 57.446 0.101 RESID 12 (D): CB 40.790 40.790 40.534 0.256 RESID 12 (D): H 7.687 7.687 8.533 -0.846 RESID 13 (S): N 112.966 112.966 114.890 -1.924 RESID 13 (S): HA 4.022 4.022 4.084 -0.062 RESID 13 (S): C 175.827 175.827 175.463 0.364 RESID 13 (S): CA 61.410 61.410 61.190 0.220 RESID 13 (S): CB 63.499 63.499 62.953 0.546 RESID 13 (S): H 7.563 7.563 7.633 -0.070 RESID 14 (A): N 124.823 124.823 122.981 1.842 RESID 14 (A): HA 4.025 4.025 4.001 0.024 RESID 14 (A): C 179.909 179.909 179.598 0.311 RESID 14 (A): CA 54.710 54.710 54.510 0.201 RESID 14 (A): CB 19.286 19.286 18.792 0.494 RESID 14 (A): H 7.671 7.671 7.088 0.583 RESID 15 (I): N 108.002 108.002 114.557 -6.555 RESID 15 (I): HA 3.721 3.721 3.756 -0.035 RESID 15 (I): C 175.512 175.512 176.695 -1.183 RESID 15 (I): CA 64.058 64.058 63.923 0.135 RESID 15 (I): CB 38.277 38.277 37.041 1.236 RESID 15 (I): H 7.195 7.195 7.872 -0.677 RESID 16 (A): N 123.051 123.051 120.807 2.244 RESID 16 (A): HA 4.013 4.013 4.169 -0.156 RESID 16 (A): C 176.636 176.636 178.045 -1.409 RESID 16 (A): CA 52.318 52.318 52.511 -0.193 RESID 16 (A): CB 18.956 18.956 18.605 0.351 RESID 16 (A): H 6.623 6.623 7.402 -0.779 RESID 17 (Q): N 116.236 116.236 119.154 -2.918 RESID 17 (Q): HA 4.198 4.198 4.236 -0.038 RESID 17 (Q): C 174.965 174.965 175.176 -0.211 RESID 17 (Q): CA 56.422 56.422 55.084 1.338 RESID 17 (Q): CB 34.338 34.338 29.750 4.588 RESID 17 (Q): H 7.140 7.140 7.613 -0.473 RESID 18 (D): N 123.905 123.905 119.422 4.483 RESID 18 (D): HA 4.998 4.998 4.808 0.190 RESID 18 (D): C 174.817 174.817 175.553 -0.736 RESID 18 (D): CB 39.414 39.414 38.620 0.794 RESID 18 (D): H 8.651 8.651 8.522 0.129 RESID 19 (K): N 119.499 119.499 117.176 2.323 RESID 19 (K): HA 4.384 4.384 4.402 -0.018 RESID 19 (K): C 172.740 172.740 174.586 -1.846 RESID 19 (K): CA 55.163 55.163 54.714 0.449 RESID 19 (K): CB 34.721 34.721 35.438 -0.717 RESID 19 (K): H 7.950 7.950 7.848 0.102 RESID 20 (L): N 121.877 121.877 124.573 -2.696 RESID 20 (L): HA 4.972 4.972 4.625 0.347 RESID 20 (L): C 173.937 173.937 175.493 -1.556 RESID 20 (L): CA 57.132 57.132 55.129 2.003 RESID 20 (L): CB 42.012 42.012 40.868 1.143 RESID 20 (L): H 8.641 8.641 8.749 -0.108 RESID 21 (V): N 129.812 129.812 128.230 1.582 RESID 21 (V): HA 4.439 4.439 4.641 -0.202 RESID 21 (V): C 173.493 173.493 174.586 -1.093 RESID 21 (V): CA 62.510 62.510 61.459 1.050 RESID 21 (V): CB 34.732 34.732 33.526 1.206 RESID 21 (V): H 9.263 9.263 9.024 0.239 RESID 22 (V): N 131.684 131.684 129.618 2.066 RESID 22 (V): HA 4.408 4.408 4.945 -0.537 RESID 22 (V): C 174.331 174.331 174.043 0.288 RESID 22 (V): CA 61.561 61.561 59.869 1.692 RESID 22 (V): CB 33.630 33.630 32.662 0.968 RESID 22 (V): H 9.006 9.006 8.795 0.211 RESID 23 (V): N 126.475 126.475 130.698 -4.223 RESID 23 (V): HA 4.422 4.422 5.383 -0.961 RESID 23 (V): C 174.342 174.342 174.337 0.005 RESID 23 (V): CA 61.672 61.672 60.393 1.279 RESID 23 (V): CB 34.042 34.042 34.622 -0.580 RESID 23 (V): H 9.551 9.551 8.752 0.799 RESID 24 (A): N 131.649 131.649 129.140 2.509 RESID 24 (A): HA 4.953 4.953 5.620 -0.667 RESID 24 (A): C 174.683 174.683 177.493 -2.810 RESID 24 (A): CA 51.712 51.712 49.486 2.226 RESID 24 (A): CB 20.149 20.149 20.877 -0.727 RESID 24 (A): H 8.991 8.991 8.772 0.219 RESID 25 (F): N 124.535 124.535 126.694 -2.159 RESID 25 (F): HA 5.002 5.002 4.629 0.373 RESID 25 (F): C 174.231 174.231 175.212 -0.981 RESID 25 (F): CA 58.196 58.196 58.963 -0.767 RESID 25 (F): CB 40.231 40.231 38.852 1.379 RESID 25 (F): H 9.231 9.231 8.736 0.495 RESID 26 (Y): N 121.986 121.986 121.378 0.608 RESID 26 (Y): HA 5.112 5.112 4.954 0.158 RESID 26 (Y): C 170.727 170.727 172.121 -1.394 RESID 26 (Y): CA 55.240 55.240 56.681 -1.441 RESID 26 (Y): CB 43.023 43.023 41.036 1.987 RESID 26 (Y): H 8.869 8.869 9.080 -0.211 RESID 27 (A): N 117.474 117.474 122.397 -4.923 RESID 27 (A): HA 4.329 4.329 4.230 0.099 RESID 27 (A): C 178.755 178.755 176.799 1.956 RESID 27 (A): CA 50.966 50.966 49.953 1.013 RESID 27 (A): CB 22.735 22.735 20.615 2.120 RESID 27 (A): H 6.235 6.235 8.387 -2.152 RESID 28 (T): N 119.624 119.624 113.188 6.436 RESID 28 (T): HA 3.907 3.907 4.237 -0.331 RESID 28 (T): C 174.360 174.360 174.677 -0.317 RESID 28 (T): CA 65.865 65.865 63.378 2.487 RESID 28 (T): CB 69.336 69.336 68.982 0.354 RESID 28 (T): H 10.381 10.381 8.332 2.049 RESID 29 (W): N 115.983 115.983 118.885 -2.902 RESID 29 (W): HA 4.590 4.590 4.836 -0.246 RESID 29 (W): CA 53.924 53.924 54.789 -0.865 RESID 29 (W): CB 29.460 29.460 27.775 1.685 RESID 29 (W): H 6.472 6.472 7.400 -0.928 RESID 30 (C): HA 3.857 3.857 5.112 -1.255 RESID 30 (C): CA 58.536 58.536 56.552 1.984 RESID 30 (C): CB 37.005 37.005 30.593 6.412 RESID 31 (G): CA 48.989 48.989 46.838 2.151 RESID 32 (P): HA 4.398 4.398 4.204 0.194 RESID 32 (P): C 177.189 177.189 178.546 -1.357 RESID 32 (P): CA 65.366 65.366 64.976 0.390 RESID 32 (P): CB 32.289 32.289 31.386 0.904 RESID 33 (C): N 111.468 111.468 113.019 -1.551 RESID 33 (C): HA 4.223 4.223 3.802 0.421 RESID 33 (C): CA 65.801 65.801 61.206 4.595 RESID 33 (C): CB 34.949 34.949 26.280 8.669 RESID 33 (C): H 7.991 7.991 7.974 0.017 RESID 34 (K): HA 3.968 3.968 3.974 -0.006 RESID 34 (K): C 178.052 178.052 178.719 -0.667 RESID 34 (K): CA 59.661 59.661 59.034 0.627 RESID 34 (K): CB 32.513 32.513 32.392 0.121 RESID 35 (M): N 117.236 117.236 117.079 0.157 RESID 35 (M): HA 4.194 4.194 4.140 0.054 RESID 35 (M): C 177.451 177.451 178.277 -0.826 RESID 35 (M): CA 57.938 57.938 58.519 -0.581 RESID 35 (M): CB 32.628 32.628 32.789 -0.162 RESID 35 (M): H 7.326 7.326 7.612 -0.286 RESID 36 (I): N 113.758 113.758 119.308 -5.550 RESID 36 (I): HA 4.345 4.345 3.743 0.602 RESID 36 (I): C 176.183 176.183 176.542 -0.359 RESID 36 (I): CA 60.656 60.656 62.753 -2.097 RESID 36 (I): CB 39.657 39.657 37.241 2.416 RESID 36 (I): H 7.315 7.315 8.036 -0.721 RESID 37 (A): N 126.738 126.738 124.940 1.798 RESID 37 (A): HA 4.095 4.095 3.875 0.220 RESID 37 (A): CA 57.562 57.562 56.559 1.002 RESID 37 (A): CB 15.912 15.912 16.031 -0.119 RESID 37 (A): H 7.447 7.447 7.689 -0.242 RESID 38 (P): HA 4.270 4.270 4.135 0.135 RESID 38 (P): C 178.922 178.922 178.569 0.353 RESID 38 (P): CA 65.743 65.743 65.359 0.384 RESID 38 (P): CB 31.224 31.224 31.251 -0.027 RESID 39 (M): N 118.310 118.310 117.895 0.415 RESID 39 (M): HA 3.859 3.859 3.813 0.046 RESID 39 (M): C 174.441 174.441 178.341 -3.900 RESID 39 (M): CA 58.390 58.390 57.812 0.578 RESID 39 (M): CB 31.394 31.394 31.223 0.171 RESID 39 (M): H 7.063 7.063 7.196 -0.133 RESID 40 (I): N 119.013 119.013 118.431 0.582 RESID 40 (I): HA 3.595 3.595 3.215 0.380 RESID 40 (I): C 177.267 177.267 177.708 -0.441 RESID 40 (I): CA 64.393 64.393 64.534 -0.141 RESID 40 (I): CB 36.259 36.259 37.025 -0.766 RESID 40 (I): H 7.752 7.752 8.430 -0.678 RESID 41 (E): N 119.530 119.530 120.697 -1.167 RESID 41 (E): HA 3.572 3.572 3.773 -0.201 RESID 41 (E): C 179.597 179.597 178.895 0.702 RESID 41 (E): CA 59.878 59.878 59.259 0.619 RESID 41 (E): CB 29.900 29.900 29.464 0.436 RESID 41 (E): H 7.442 7.442 7.442 -0.000 RESID 42 (K): N 122.053 122.053 121.524 0.529 RESID 42 (K): HA 3.932 3.932 4.095 -0.163 RESID 42 (K): C 179.390 179.390 179.328 0.062 RESID 42 (K): CA 59.532 59.532 58.530 1.002 RESID 42 (K): CB 31.281 31.281 31.689 -0.408 RESID 42 (K): H 7.428 7.428 8.051 -0.623 RESID 43 (F): N 120.250 120.250 116.576 3.674 RESID 43 (F): HA 4.639 4.639 4.454 0.185 RESID 43 (F): C 177.337 177.337 176.434 0.903 RESID 43 (F): CA 59.331 59.331 58.033 1.298 RESID 43 (F): CB 37.737 37.737 38.170 -0.433 RESID 43 (F): H 8.337 8.337 8.246 0.091 RESID 44 (S): N 117.203 117.203 113.511 3.692 RESID 44 (S): HA 2.967 2.967 3.114 -0.147 RESID 44 (S): C 174.934 174.934 175.315 -0.381 RESID 44 (S): CA 61.159 61.159 59.414 1.745 RESID 44 (S): CB 62.353 62.353 63.270 -0.917 RESID 44 (S): H 7.754 7.754 7.400 0.354 RESID 45 (E): N 121.664 121.664 120.420 1.244 RESID 45 (E): HA 4.049 4.049 4.379 -0.330 RESID 45 (E): C 177.360 177.360 177.051 0.309 RESID 45 (E): CA 57.739 57.739 56.931 0.808 RESID 45 (E): CB 30.191 30.191 30.407 -0.215 RESID 45 (E): H 6.884 6.884 7.821 -0.937 RESID 46 (Q): N 118.766 118.766 117.045 1.721 RESID 46 (Q): HA 3.948 3.948 4.606 -0.658 RESID 46 (Q): C 177.431 177.431 174.617 2.814 RESID 46 (Q): CA 58.372 58.372 54.622 3.750 RESID 46 (Q): CB 30.160 30.160 28.806 1.353 RESID 46 (Q): H 7.551 7.551 7.646 -0.095 RESID 47 (Y): N 117.012 117.012 117.496 -0.484 RESID 47 (Y): HA 4.971 4.971 5.059 -0.088 RESID 47 (Y): CA 56.523 56.523 52.973 3.550 RESID 47 (Y): CB 38.479 38.479 37.536 0.943 RESID 47 (Y): H 7.426 7.426 7.993 -0.567 RESID 48 (P): HA 4.388 4.388 4.210 0.178 RESID 48 (P): C 176.927 176.927 177.242 -0.315 RESID 48 (P): CA 65.425 65.425 65.277 0.148 RESID 48 (P): CB 32.619 32.619 31.859 0.760 RESID 49 (Q): N 120.194 120.194 116.343 3.851 RESID 49 (Q): HA 4.369 4.369 4.401 -0.032 RESID 49 (Q): C 174.438 174.438 173.921 0.517 RESID 49 (Q): CA 56.832 56.832 54.139 2.693 RESID 49 (Q): CB 28.164 28.164 28.482 -0.318 RESID 49 (Q): H 9.624 9.624 8.348 1.276 RESID 50 (A): N 128.180 128.180 120.239 7.941 RESID 50 (A): HA 5.048 5.048 4.399 0.649 RESID 50 (A): C 174.685 174.685 174.972 -0.287 RESID 50 (A): CA 50.518 50.518 50.601 -0.083 RESID 50 (A): CB 22.754 22.754 21.687 1.067 RESID 50 (A): H 8.179 8.179 7.309 0.870 RESID 51 (D): N 121.032 121.032 119.386 1.646 RESID 51 (D): HA 5.102 5.102 4.587 0.515 RESID 51 (D): C 174.171 174.171 174.189 -0.018 RESID 51 (D): CA 53.515 53.515 53.274 0.241 RESID 51 (D): CB 44.782 44.782 44.009 0.773 RESID 51 (D): H 8.435 8.435 7.972 0.463 RESID 52 (F): N 121.696 121.696 123.553 -1.857 RESID 52 (F): HA 5.172 5.172 4.904 0.268 RESID 52 (F): C 174.110 174.110 174.481 -0.371 RESID 52 (F): CA 57.189 57.189 57.059 0.130 RESID 52 (F): CB 42.291 42.291 40.421 1.870 RESID 52 (F): H 8.983 8.983 8.515 0.468 RESID 53 (Y): N 122.042 122.042 123.023 -0.981 RESID 53 (Y): HA 5.495 5.495 5.130 0.365 RESID 53 (Y): C 174.002 174.002 174.889 -0.887 RESID 53 (Y): CA 56.214 56.214 56.223 -0.009 RESID 53 (Y): CB 46.407 46.407 41.746 4.661 RESID 53 (Y): H 9.362 9.362 9.497 -0.135 RESID 54 (K): N 116.808 116.808 122.186 -5.378 RESID 54 (K): HA 5.505 5.505 4.904 0.601 RESID 54 (K): C 172.792 172.792 174.925 -2.133 RESID 54 (K): CA 53.943 53.943 55.146 -1.203 RESID 54 (K): CB 36.950 36.950 35.470 1.480 RESID 54 (K): H 8.463 8.463 8.966 -0.503 RESID 55 (L): N 123.826 123.826 125.965 -2.139 RESID 55 (L): HA 4.472 4.472 4.331 0.141 RESID 55 (L): C 171.652 171.652 175.926 -4.274 RESID 55 (L): CA 55.906 55.906 53.719 2.187 RESID 55 (L): CB 46.528 46.528 42.676 3.852 RESID 55 (L): H 8.688 8.688 8.534 0.154 RESID 56 (D): N 127.169 127.169 124.322 2.847 RESID 56 (D): HA 4.130 4.130 4.734 -0.604 RESID 56 (D): C 177.692 177.692 177.311 0.381 RESID 56 (D): CA 54.074 54.074 53.150 0.924 RESID 56 (D): CB 41.388 41.388 40.303 1.085 RESID 56 (D): H 8.595 8.595 8.561 0.034 RESID 57 (V): N 123.562 123.562 124.487 -0.925 RESID 57 (V): HA 3.491 3.491 3.857 -0.366 RESID 57 (V): C 175.413 175.413 175.974 -0.561 RESID 57 (V): CA 65.095 65.095 64.503 0.592 RESID 57 (V): CB 31.658 31.658 31.884 -0.226 RESID 57 (V): H 8.712 8.712 7.635 1.077 RESID 58 (D): N 120.070 120.070 118.375 1.695 RESID 58 (D): HA 4.827 4.827 4.362 0.465 RESID 58 (D): C 177.131 177.131 177.775 -0.644 RESID 58 (D): CA 57.693 57.693 56.714 0.979 RESID 58 (D): CB 40.827 40.827 40.856 -0.029 RESID 58 (D): H 8.670 8.670 8.220 0.450 RESID 59 (E): N 120.889 120.889 117.015 3.874 RESID 59 (E): HA 4.358 4.358 4.419 -0.061 RESID 59 (E): C 176.606 176.606 177.412 -0.806 RESID 59 (E): CA 57.881 57.881 56.717 1.164 RESID 59 (E): CB 32.138 32.138 31.168 0.970 RESID 59 (E): H 7.616 7.616 7.878 -0.262 RESID 60 (L): N 122.457 122.457 120.831 1.626 RESID 60 (L): HA 4.916 4.916 4.701 0.215 RESID 60 (L): C 176.538 176.538 177.382 -0.844 RESID 60 (L): CA 52.864 52.864 53.196 -0.332 RESID 60 (L): CB 42.270 42.270 40.298 1.972 RESID 60 (L): H 7.690 7.690 8.139 -0.449 RESID 61 (G): N 112.065 112.065 109.316 2.749 RESID 61 (G): C 175.917 175.917 175.707 0.210 RESID 61 (G): CA 48.760 48.760 46.704 2.056 RESID 61 (G): H 8.267 8.267 7.935 0.332 RESID 62 (D): N 120.904 120.904 121.144 -0.240 RESID 62 (D): HA 4.302 4.302 4.423 -0.121 RESID 62 (D): C 178.355 178.355 178.117 0.238 RESID 62 (D): CA 57.045 57.045 57.654 -0.609 RESID 62 (D): CB 39.646 39.646 40.447 -0.801 RESID 62 (D): H 9.155 9.155 8.394 0.761 RESID 63 (V): N 121.465 121.465 119.932 1.533 RESID 63 (V): HA 3.310 3.310 3.792 -0.482 RESID 63 (V): C 178.724 178.724 176.958 1.766 RESID 63 (V): CA 65.878 65.878 65.231 0.647 RESID 63 (V): CB 31.718 31.718 31.886 -0.168 RESID 63 (V): H 7.263 7.263 7.770 -0.507 RESID 64 (A): N 123.341 123.341 121.717 1.624 RESID 64 (A): HA 3.774 3.774 3.331 0.443 RESID 64 (A): C 177.984 177.984 179.677 -1.693 RESID 64 (A): CA 56.326 56.326 55.177 1.149 RESID 64 (A): CB 18.296 18.296 18.125 0.171 RESID 64 (A): H 7.248 7.248 7.664 -0.416 RESID 65 (Q): N 118.749 118.749 116.645 2.104 RESID 65 (Q): HA 4.013 4.013 4.076 -0.063 RESID 65 (Q): CA 59.524 59.524 57.531 1.993 RESID 65 (Q): CB 28.802 28.802 28.537 0.265 RESID 65 (Q): H 8.276 8.276 8.141 0.135 RESID 66 (K): N 120.950 120.950 118.506 2.444 RESID 66 (K): HA 4.033 4.033 4.134 -0.101 RESID 66 (K): C 176.439 176.439 177.941 -1.502 RESID 66 (K): CA 59.276 59.276 58.308 0.968 RESID 66 (K): CB 32.706 32.706 32.139 0.567 RESID 66 (K): H 7.984 7.984 7.922 0.062 RESID 67 (N): N 115.512 115.512 116.515 -1.003 RESID 67 (N): HA 4.698 4.698 4.908 -0.210 RESID 67 (N): C 171.075 171.075 173.608 -2.533 RESID 67 (N): CA 54.555 54.555 53.444 1.111 RESID 67 (N): CB 40.572 40.572 38.686 1.886 RESID 67 (N): H 7.052 7.052 7.536 -0.484 RESID 68 (E): N 115.540 115.540 115.413 0.127 RESID 68 (E): HA 3.724 3.724 3.813 -0.089 RESID 68 (E): C 175.135 175.135 174.731 0.404 RESID 68 (E): CA 57.472 57.472 56.978 0.494 RESID 68 (E): CB 27.320 27.320 27.222 0.098 RESID 68 (E): H 7.708 7.708 7.563 0.145 RESID 69 (V): N 121.037 121.037 120.511 0.526 RESID 69 (V): HA 3.891 3.891 3.996 -0.105 RESID 69 (V): C 174.845 174.845 175.725 -0.880 RESID 69 (V): CA 63.315 63.315 62.462 0.853 RESID 69 (V): CB 31.259 31.259 32.182 -0.923 RESID 69 (V): H 7.786 7.786 8.081 -0.295 RESID 70 (S): N 123.071 123.071 122.328 0.743 RESID 70 (S): HA 4.453 4.453 4.631 -0.178 RESID 70 (S): C 172.450 172.450 173.572 -1.122 RESID 70 (S): CA 58.194 58.194 57.769 0.425 RESID 70 (S): CB 65.148 65.148 63.322 1.826 RESID 70 (S): H 8.556 8.556 8.771 -0.215 RESID 71 (A): N 127.000 127.000 124.942 2.058 RESID 71 (A): HA 4.554 4.554 4.767 -0.213 RESID 71 (A): C 175.018 175.018 175.117 -0.099 RESID 71 (A): CA 51.898 51.898 51.944 -0.046 RESID 71 (A): CB 21.560 21.560 21.287 0.273 RESID 71 (A): H 7.884 7.884 7.745 0.139 RESID 72 (M): N 120.240 120.240 120.425 -0.185 RESID 72 (M): HA 4.827 4.827 5.414 -0.587 RESID 72 (M): CA 57.888 57.888 51.531 6.357 RESID 72 (M): CB 36.102 36.102 33.080 3.022 RESID 72 (M): H 8.664 8.664 8.427 0.237 RESID 73 (P): HA 4.988 4.988 5.279 -0.291 RESID 73 (P): C 175.162 175.162 176.139 -0.977 RESID 73 (P): CA 64.042 64.042 62.144 1.898 RESID 73 (P): CB 35.151 35.151 34.016 1.135 RESID 74 (T): N 114.942 114.942 115.033 -0.091 RESID 74 (T): HA 4.995 4.995 4.686 0.309 RESID 74 (T): C 170.891 170.891 173.521 -2.630 RESID 74 (T): CA 63.926 63.926 62.020 1.906 RESID 74 (T): CB 73.856 73.856 70.936 2.920 RESID 74 (T): H 7.490 7.490 8.430 -0.940 RESID 75 (L): N 132.149 132.149 129.626 2.523 RESID 75 (L): HA 5.493 5.493 5.061 0.432 RESID 75 (L): C 174.331 174.331 174.748 -0.417 RESID 75 (L): CA 53.852 53.852 54.061 -0.209 RESID 75 (L): CB 45.160 45.160 42.173 2.987 RESID 75 (L): H 9.427 9.427 9.086 0.341 RESID 76 (L): N 124.814 124.814 125.480 -0.666 RESID 76 (L): HA 4.932 4.932 4.759 0.173 RESID 76 (L): C 173.732 173.732 175.567 -1.835 RESID 76 (L): CA 54.032 54.032 53.782 0.250 RESID 76 (L): CB 46.726 46.726 43.629 3.097 RESID 76 (L): H 9.240 9.240 9.037 0.203 RESID 77 (L): N 123.770 123.770 120.287 3.483 RESID 77 (L): HA 5.251 5.251 5.335 -0.084 RESID 77 (L): C 174.442 174.442 176.150 -1.708 RESID 77 (L): CA 55.087 55.087 53.584 1.503 RESID 77 (L): CB 43.250 43.250 42.432 0.818 RESID 77 (L): H 8.175 8.175 7.963 0.212 RESID 78 (F): N 122.975 122.975 122.830 0.145 RESID 78 (F): HA 5.397 5.397 4.928 0.469 RESID 78 (F): C 173.920 173.920 175.009 -1.089 RESID 78 (F): CA 56.867 56.867 57.145 -0.278 RESID 78 (F): CB 44.858 44.858 43.101 1.757 RESID 78 (F): H 9.742 9.742 9.431 0.311 RESID 79 (K): N 118.164 118.164 121.694 -3.530 RESID 79 (K): HA 4.817 4.817 5.067 -0.250 RESID 79 (K): C 177.194 177.194 176.227 0.967 RESID 79 (K): CA 57.980 57.980 55.265 2.715 RESID 79 (K): CB 37.031 37.031 34.509 2.522 RESID 79 (K): H 8.745 8.745 8.751 -0.006 RESID 80 (N): N 126.660 126.660 125.397 1.263 RESID 80 (N): HA 4.291 4.291 4.368 -0.077 RESID 80 (N): C 174.868 174.868 175.820 -0.952 RESID 80 (N): CA 54.925 54.925 54.127 0.798 RESID 80 (N): CB 38.055 38.055 36.287 1.768 RESID 80 (N): H 8.893 8.893 9.413 -0.520 RESID 81 (G): N 103.991 103.991 105.583 -1.592 RESID 81 (G): C 172.724 172.724 174.603 -1.879 RESID 81 (G): CA 46.145 46.145 45.892 0.253 RESID 81 (G): H 8.639 8.639 8.893 -0.254 RESID 82 (K): N 120.266 120.266 118.875 1.391 RESID 82 (K): HA 4.937 4.937 4.460 0.477 RESID 82 (K): C 174.364 174.364 175.644 -1.280 RESID 82 (K): CA 55.602 55.602 55.632 -0.029 RESID 82 (K): CB 35.830 35.830 33.202 2.628 RESID 82 (K): H 7.576 7.576 8.280 -0.704 RESID 83 (E): N 126.445 126.445 116.499 9.946 RESID 83 (E): HA 3.867 3.867 4.044 -0.177 RESID 83 (E): C 176.728 176.728 174.623 2.105 RESID 83 (E): CA 57.345 57.345 57.710 -0.365 RESID 83 (E): CB 30.927 30.927 29.437 1.490 RESID 83 (E): H 8.819 8.819 7.939 0.880 RESID 84 (V): N 123.147 123.147 120.439 2.708 RESID 84 (V): HA 4.417 4.417 4.210 0.207 RESID 84 (V): C 175.128 175.128 173.890 1.238 RESID 84 (V): CA 61.453 61.453 62.105 -0.652 RESID 84 (V): CB 33.692 33.692 34.928 -1.236 RESID 84 (V): H 9.258 9.258 8.334 0.924 RESID 85 (A): N 122.281 122.281 121.253 1.028 RESID 85 (A): HA 4.414 4.414 4.529 -0.115 RESID 85 (A): C 173.291 173.291 174.503 -1.212 RESID 85 (A): CA 53.133 53.133 51.836 1.297 RESID 85 (A): CB 22.544 22.544 21.026 1.518 RESID 85 (A): H 7.573 7.573 7.686 -0.113 RESID 86 (K): N 120.704 120.704 121.267 -0.563 RESID 86 (K): HA 4.933 4.933 4.529 0.404 RESID 86 (K): C 174.506 174.506 174.370 0.136 RESID 86 (K): CA 55.860 55.860 56.102 -0.242 RESID 86 (K): CB 35.979 35.979 34.503 1.476 RESID 86 (K): H 8.014 8.014 8.284 -0.270 RESID 87 (V): N 126.817 126.817 126.881 -0.064 RESID 87 (V): HA 4.276 4.276 4.440 -0.164 RESID 87 (V): C 174.002 174.002 174.435 -0.433 RESID 87 (V): CA 62.070 62.070 61.238 0.832 RESID 87 (V): CB 34.958 34.958 35.122 -0.164 RESID 87 (V): H 9.186 9.186 9.211 -0.025 RESID 88 (V): N 129.683 129.683 126.134 3.549 RESID 88 (V): HA 4.446 4.446 4.321 0.125 RESID 88 (V): C 175.594 175.594 175.331 0.263 RESID 88 (V): CA 62.462 62.462 61.941 0.521 RESID 88 (V): CB 33.275 33.275 31.041 2.233 RESID 88 (V): H 9.026 9.026 8.566 0.460 RESID 89 (G): N 114.918 114.918 113.031 1.887 RESID 89 (G): CA 44.014 44.014 45.375 -1.361 RESID 89 (G): H 8.298 8.298 7.738 0.560 RESID 90 (A): HA 4.227 4.227 4.201 0.026 RESID 90 (A): C 174.279 174.279 176.742 -2.463 RESID 90 (A): CA 50.915 50.915 52.518 -1.603 RESID 90 (A): CB 18.480 18.480 17.416 1.064 RESID 91 (N): N 121.022 121.022 121.703 -0.681 RESID 91 (N): HA 5.114 5.114 5.032 0.082 RESID 91 (N): CA 50.500 50.500 50.640 -0.140 RESID 91 (N): CB 39.514 39.514 38.650 0.864 RESID 91 (N): H 7.360 7.360 7.984 -0.624 RESID 92 (P): HA 4.116 4.116 4.284 -0.168 RESID 92 (P): CA 63.392 63.392 65.076 -1.684 RESID 93 (A): HA 4.074 4.074 4.480 -0.406 RESID 93 (A): C 179.673 179.673 178.796 0.877 RESID 93 (A): CA 55.353 55.353 53.923 1.430 RESID 93 (A): CB 18.455 18.455 18.475 -0.020 RESID 94 (A): N 121.514 121.514 120.482 1.032 RESID 94 (A): HA 4.064 4.064 4.218 -0.154 RESID 94 (A): C 180.373 180.373 179.269 1.104 RESID 94 (A): CA 55.418 55.418 54.059 1.359 RESID 94 (A): CB 19.268 19.268 18.398 0.870 RESID 94 (A): H 7.228 7.228 7.978 -0.750 RESID 95 (I): N 120.330 120.330 120.064 0.266 RESID 95 (I): HA 3.358 3.358 3.824 -0.466 RESID 95 (I): C 175.639 175.639 176.977 -1.338 RESID 95 (I): CA 66.564 66.564 62.586 3.978 RESID 95 (I): CB 38.854 38.854 38.072 0.782 RESID 95 (I): H 7.738 7.738 8.134 -0.396 RESID 96 (K): N 119.846 119.846 119.442 0.404 RESID 96 (K): HA 3.144 3.144 3.943 -0.799 RESID 96 (K): C 177.288 177.288 179.156 -1.868 RESID 96 (K): CA 60.420 60.420 59.190 1.230 RESID 96 (K): CB 32.612 32.612 31.353 1.259 RESID 96 (K): H 8.087 8.087 7.778 0.309 RESID 97 (Q): N 116.484 116.484 119.231 -2.747 RESID 97 (Q): HA 3.848 3.848 4.052 -0.204 RESID 97 (Q): C 177.461 177.461 178.154 -0.693 RESID 97 (Q): CA 59.069 59.069 59.016 0.053 RESID 97 (Q): CB 28.799 28.799 28.433 0.366 RESID 97 (Q): H 7.700 7.700 7.639 0.061 RESID 98 (A): N 121.852 121.852 121.979 -0.127 RESID 98 (A): HA 3.921 3.921 4.091 -0.170 RESID 98 (A): C 174.452 174.452 179.854 -5.402 RESID 98 (A): CA 55.207 55.207 54.894 0.313 RESID 98 (A): CB 18.356 18.356 18.630 -0.273 RESID 98 (A): H 7.456 7.456 7.554 -0.098 RESID 99 (I): N 118.810 118.810 118.603 0.207 RESID 99 (I): HA 3.037 3.037 3.799 -0.762 RESID 99 (I): C 176.476 176.476 177.490 -1.014 RESID 99 (I): CA 65.925 65.925 63.123 2.802 RESID 99 (I): CB 38.622 38.622 37.054 1.568 RESID 99 (I): H 7.692 7.692 8.883 -1.191 RESID 100 (A): N 120.478 120.478 120.594 -0.116 RESID 100 (A): HA 3.713 3.713 4.251 -0.538 RESID 100 (A): C 179.910 179.910 178.605 1.305 RESID 100 (A): CA 55.491 55.491 53.639 1.852 RESID 100 (A): CB 18.656 18.656 19.258 -0.602 RESID 100 (A): H 8.164 8.164 7.904 0.260 RESID 101 (A): N 116.616 116.616 121.063 -4.447 RESID 101 (A): HA 4.084 4.084 4.067 0.017 RESID 101 (A): C 177.705 177.705 179.162 -1.457 RESID 101 (A): CA 54.113 54.113 54.194 -0.081 RESID 101 (A): CB 19.576 19.576 19.264 0.312 RESID 101 (A): H 7.649 7.649 7.826 -0.177 RESID 102 (N): N 114.293 114.293 115.380 -1.087 RESID 102 (N): HA 4.753 4.753 4.563 0.190 RESID 102 (N): C 172.210 172.210 175.936 -3.726 RESID 102 (N): CA 54.809 54.809 54.876 -0.067 RESID 102 (N): CB 43.388 43.388 39.310 4.078 RESID 102 (N): H 7.110 7.110 8.118 -1.008 N HA C CA CB H RESID 3 (T): 4.842 -0.489 -0.588 2.301 -0.477 -0.374 RESID 4 (Q): 5.310 -0.034 1.412 0.681 0.455 0.673 RESID 5 (F): 3.000 0.374 -1.488 1.913 1.445 -0.049 RESID 6 (K): -0.305 0.366 0.410 -0.509 2.054 1.191 RESID 7 (T): 0.600 0.080 -1.363 0.181 0.865 0.072 RESID 8 (A): -0.979 -0.406 -0.750 0.252 0.736 0.052 RESID 9 (S): -1.332 -0.019 -0.258 -0.252 0.702 -0.291 RESID 10 (E): 1.221 0.133 0.469 0.487 2.631 -0.284 RESID 11 (F): 1.844 -0.698 -0.057 0.339 -0.871 -0.940 RESID 12 (D): -0.063 0.113 -0.042 0.101 0.256 -0.846 RESID 13 (S): -1.924 -0.062 0.364 0.220 0.546 -0.070 RESID 14 (A): 1.842 0.024 0.311 0.201 0.494 0.583 RESID 15 (I): -6.555 -0.035 -1.183 0.135 1.236 -0.677 RESID 16 (A): 2.244 -0.156 -1.409 -0.193 0.351 -0.779 RESID 17 (Q): -2.918 -0.038 -0.211 1.338 4.588 -0.473 RESID 18 (D): 4.483 0.190 -0.736 ----- 0.794 0.129 RESID 19 (K): 2.323 -0.018 -1.846 0.449 -0.717 0.102 RESID 20 (L): -2.696 0.347 -1.556 2.003 1.143 -0.108 RESID 21 (V): 1.582 -0.202 -1.093 1.050 1.206 0.239 RESID 22 (V): 2.066 -0.537 0.288 1.692 0.968 0.211 RESID 23 (V): -4.223 -0.961 0.005 1.279 -0.580 0.799 RESID 24 (A): 2.509 -0.667 -2.810 2.226 -0.727 0.219 RESID 25 (F): -2.159 0.373 -0.981 -0.767 1.379 0.495 RESID 26 (Y): 0.608 0.158 -1.394 -1.441 1.987 -0.211 RESID 27 (A): -4.923 0.099 1.956 1.013 2.120 -2.152 RESID 28 (T): 6.436 -0.331 -0.317 2.487 0.354 2.049 RESID 29 (W): -2.902 -0.246 ----- -0.865 1.685 -0.928 RESID 30 (C): ----- -1.255 ----- 1.984 6.412 ----- RESID 31 (G): ----- ----- ----- 2.151 ----- ----- RESID 32 (P): ----- 0.194 -1.357 0.390 0.904 ----- RESID 33 (C): -1.551 0.421 ----- 4.595 8.669 0.017 RESID 34 (K): ----- -0.006 -0.667 0.627 0.121 ----- RESID 35 (M): 0.157 0.054 -0.826 -0.581 -0.162 -0.286 RESID 36 (I): -5.550 0.602 -0.359 -2.097 2.416 -0.721 RESID 37 (A): 1.798 0.220 ----- 1.002 -0.119 -0.242 RESID 38 (P): ----- 0.135 0.353 0.384 -0.027 ----- RESID 39 (M): 0.415 0.046 -3.900 0.578 0.171 -0.133 RESID 40 (I): 0.582 0.380 -0.441 -0.141 -0.766 -0.678 RESID 41 (E): -1.167 -0.201 0.702 0.619 0.436 -0.000 RESID 42 (K): 0.529 -0.163 0.062 1.002 -0.408 -0.623 RESID 43 (F): 3.674 0.185 0.903 1.298 -0.433 0.091 RESID 44 (S): 3.692 -0.147 -0.381 1.745 -0.917 0.354 RESID 45 (E): 1.244 -0.330 0.309 0.808 -0.215 -0.937 RESID 46 (Q): 1.721 -0.658 2.814 3.750 1.353 -0.095 RESID 47 (Y): -0.484 -0.088 ----- 3.550 0.943 -0.567 RESID 48 (P): ----- 0.178 -0.315 0.148 0.760 ----- RESID 49 (Q): 3.851 -0.032 0.517 2.693 -0.318 1.276 RESID 50 (A): 7.941 0.649 -0.287 -0.083 1.067 0.870 RESID 51 (D): 1.646 0.515 -0.018 0.241 0.773 0.463 RESID 52 (F): -1.857 0.268 -0.371 0.130 1.870 0.468 RESID 53 (Y): -0.981 0.365 -0.887 -0.009 4.661 -0.135 RESID 54 (K): -5.378 0.601 -2.133 -1.203 1.480 -0.503 RESID 55 (L): -2.139 0.141 -4.274 2.187 3.852 0.154 RESID 56 (D): 2.847 -0.604 0.381 0.924 1.085 0.034 RESID 57 (V): -0.925 -0.366 -0.561 0.592 -0.226 1.077 RESID 58 (D): 1.695 0.465 -0.644 0.979 -0.029 0.450 RESID 59 (E): 3.874 -0.061 -0.806 1.164 0.970 -0.262 RESID 60 (L): 1.626 0.215 -0.844 -0.332 1.972 -0.449 RESID 61 (G): 2.749 ----- 0.210 2.056 ----- 0.332 RESID 62 (D): -0.240 -0.121 0.238 -0.609 -0.801 0.761 RESID 63 (V): 1.533 -0.482 1.766 0.647 -0.168 -0.507 RESID 64 (A): 1.624 0.443 -1.693 1.149 0.171 -0.416 RESID 65 (Q): 2.104 -0.063 ----- 1.993 0.265 0.135 RESID 66 (K): 2.444 -0.101 -1.502 0.968 0.567 0.062 RESID 67 (N): -1.003 -0.210 -2.533 1.111 1.886 -0.484 RESID 68 (E): 0.127 -0.089 0.404 0.494 0.098 0.145 RESID 69 (V): 0.526 -0.105 -0.880 0.853 -0.923 -0.295 RESID 70 (S): 0.743 -0.178 -1.122 0.425 1.826 -0.215 RESID 71 (A): 2.058 -0.213 -0.099 -0.046 0.273 0.139 RESID 72 (M): -0.185 -0.587 ----- 6.357 3.022 0.237 RESID 73 (P): ----- -0.291 -0.977 1.898 1.135 ----- RESID 74 (T): -0.091 0.309 -2.630 1.906 2.920 -0.940 RESID 75 (L): 2.523 0.432 -0.417 -0.209 2.987 0.341 RESID 76 (L): -0.666 0.173 -1.835 0.250 3.097 0.203 RESID 77 (L): 3.483 -0.084 -1.708 1.503 0.818 0.212 RESID 78 (F): 0.145 0.469 -1.089 -0.278 1.757 0.311 RESID 79 (K): -3.530 -0.250 0.967 2.715 2.522 -0.006 RESID 80 (N): 1.263 -0.077 -0.952 0.798 1.768 -0.520 RESID 81 (G): -1.592 ----- -1.879 0.253 ----- -0.254 RESID 82 (K): 1.391 0.477 -1.280 -0.029 2.628 -0.704 RESID 83 (E): 9.946 -0.177 2.105 -0.365 1.490 0.880 RESID 84 (V): 2.708 0.207 1.238 -0.652 -1.236 0.924 RESID 85 (A): 1.028 -0.115 -1.212 1.297 1.518 -0.113 RESID 86 (K): -0.563 0.404 0.136 -0.242 1.476 -0.270 RESID 87 (V): -0.064 -0.164 -0.433 0.832 -0.164 -0.025 RESID 88 (V): 3.549 0.125 0.263 0.521 2.233 0.460 RESID 89 (G): 1.887 ----- ----- -1.361 ----- 0.560 RESID 90 (A): ----- 0.026 -2.463 -1.603 1.064 ----- RESID 91 (N): -0.681 0.082 ----- -0.140 0.864 -0.624 RESID 92 (P): ----- -0.168 ----- -1.684 ----- ----- RESID 93 (A): ----- -0.406 0.877 1.430 -0.020 ----- RESID 94 (A): 1.032 -0.154 1.104 1.359 0.870 -0.750 RESID 95 (I): 0.266 -0.466 -1.338 3.978 0.782 -0.396 RESID 96 (K): 0.404 -0.799 -1.868 1.230 1.259 0.309 RESID 97 (Q): -2.747 -0.204 -0.693 0.053 0.366 0.061 RESID 98 (A): -0.127 -0.170 -5.402 0.313 -0.273 -0.098 RESID 99 (I): 0.207 -0.762 -1.014 2.802 1.568 -1.191 RESID 100 (A): -0.116 -0.538 1.305 1.852 -0.602 0.260 RESID 101 (A): -4.447 0.017 -1.457 -0.081 0.312 -0.177 RESID 102 (N): -1.087 0.190 -3.726 -0.067 4.078 -1.008 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 91 Average Difference: -0.643 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 105 Average Difference: 0.039 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.487 ppm Count: 89 Average Difference: 0.623 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 100 Average Difference: -0.800 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.887 ppm Count: 96 Average Difference: -1.058 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 91 Average Difference: 0.044 +/- 0.610 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 120.968 5.014 RESID 2 (V): HA 4.054 4.054 4.684 -0.630 RESID 2 (V): CA 61.397 61.397 61.328 0.070 RESID 2 (V): CB 32.844 32.844 32.995 -0.151 RESID 2 (V): H 8.576 8.576 8.047 0.529 RESID 3 (T): N 126.926 126.926 120.578 6.348 RESID 3 (T): HA 4.120 4.120 4.362 -0.242 RESID 3 (T): C 172.671 172.671 173.773 -1.102 RESID 3 (T): CA 64.010 64.010 63.467 0.543 RESID 3 (T): CB 70.030 70.030 70.010 0.020 RESID 3 (T): H 7.787 7.787 8.187 -0.400 RESID 4 (Q): N 128.743 128.743 123.637 5.106 RESID 4 (Q): HA 4.726 4.726 4.702 0.024 RESID 4 (Q): C 176.254 176.254 174.684 1.570 RESID 4 (Q): CA 54.925 54.925 53.998 0.927 RESID 4 (Q): CB 30.039 30.039 30.203 -0.165 RESID 4 (Q): H 8.976 8.976 8.419 0.557 RESID 5 (F): N 127.295 127.295 124.392 2.903 RESID 5 (F): HA 4.793 4.793 4.425 0.368 RESID 5 (F): C 175.627 175.627 176.488 -0.861 RESID 5 (F): CA 59.080 59.080 56.761 2.320 RESID 5 (F): CB 41.083 41.083 41.142 -0.059 RESID 5 (F): H 8.434 8.434 8.329 0.105 RESID 6 (K): N 120.464 120.464 115.430 5.034 RESID 6 (K): HA 4.623 4.623 4.437 0.186 RESID 6 (K): C 176.504 176.504 175.791 0.713 RESID 6 (K): CA 56.526 56.526 56.087 0.440 RESID 6 (K): CB 34.660 34.660 33.729 0.931 RESID 6 (K): H 9.821 9.821 8.510 1.311 RESID 7 (T): N 108.286 108.286 109.277 -0.991 RESID 7 (T): HA 4.738 4.738 4.628 0.110 RESID 7 (T): C 173.410 173.410 174.904 -1.494 RESID 7 (T): CA 59.287 59.287 60.040 -0.753 RESID 7 (T): CB 73.138 73.138 71.921 1.217 RESID 7 (T): H 7.467 7.467 7.419 0.048 RESID 8 (A): N 125.007 125.007 125.476 -0.469 RESID 8 (A): HA 3.705 3.705 4.098 -0.393 RESID 8 (A): C 178.859 178.859 179.437 -0.578 RESID 8 (A): CA 55.453 55.453 55.201 0.252 RESID 8 (A): CB 18.689 18.689 18.045 0.644 RESID 8 (A): H 9.038 9.038 8.833 0.205 RESID 9 (S): N 113.408 113.408 113.988 -0.580 RESID 9 (S): HA 4.124 4.124 4.106 0.018 RESID 9 (S): C 176.575 176.575 176.666 -0.091 RESID 9 (S): CA 61.528 61.528 61.660 -0.132 RESID 9 (S): CB 62.703 62.703 61.843 0.860 RESID 9 (S): H 8.159 8.159 8.462 -0.303 RESID 10 (E): N 123.005 123.005 121.535 1.470 RESID 10 (E): HA 3.853 3.853 3.718 0.135 RESID 10 (E): C 178.294 178.294 178.244 0.050 RESID 10 (E): CA 59.266 59.266 58.584 0.682 RESID 10 (E): CB 31.536 31.536 28.766 2.770 RESID 10 (E): H 7.552 7.552 7.640 -0.088 RESID 11 (F): N 121.633 121.633 120.080 1.553 RESID 11 (F): HA 2.864 2.864 3.782 -0.918 RESID 11 (F): C 176.786 176.786 176.772 0.014 RESID 11 (F): CA 61.182 61.182 60.945 0.237 RESID 11 (F): CB 38.202 38.202 39.170 -0.968 RESID 11 (F): H 6.632 6.632 7.582 -0.950 RESID 12 (D): N 118.991 118.991 119.201 -0.210 RESID 12 (D): HA 3.841 3.841 3.684 0.157 RESID 12 (D): C 178.286 178.286 178.398 -0.112 RESID 12 (D): CA 57.547 57.547 57.443 0.104 RESID 12 (D): CB 40.790 40.790 40.585 0.205 RESID 12 (D): H 7.687 7.687 8.492 -0.805 RESID 13 (S): N 112.966 112.966 115.058 -2.092 RESID 13 (S): HA 4.022 4.022 4.067 -0.045 RESID 13 (S): C 175.827 175.827 175.450 0.377 RESID 13 (S): CA 61.410 61.410 61.198 0.212 RESID 13 (S): CB 63.499 63.499 63.125 0.374 RESID 13 (S): H 7.563 7.563 8.000 -0.437 RESID 14 (A): N 124.823 124.823 123.152 1.671 RESID 14 (A): HA 4.025 4.025 4.018 0.007 RESID 14 (A): C 179.909 179.909 179.568 0.341 RESID 14 (A): CA 54.710 54.710 54.615 0.095 RESID 14 (A): CB 19.286 19.286 18.852 0.433 RESID 14 (A): H 7.671 7.671 7.086 0.585 RESID 15 (I): N 108.002 108.002 114.856 -6.854 RESID 15 (I): HA 3.721 3.721 3.762 -0.041 RESID 15 (I): C 175.512 175.512 176.893 -1.381 RESID 15 (I): CA 64.058 64.058 64.018 0.040 RESID 15 (I): CB 38.277 38.277 37.017 1.260 RESID 15 (I): H 7.195 7.195 7.993 -0.798 RESID 16 (A): N 123.051 123.051 120.756 2.295 RESID 16 (A): HA 4.013 4.013 4.245 -0.232 RESID 16 (A): C 176.636 176.636 178.079 -1.443 RESID 16 (A): CA 52.318 52.318 52.565 -0.247 RESID 16 (A): CB 18.956 18.956 18.527 0.429 RESID 16 (A): H 6.623 6.623 7.392 -0.769 RESID 17 (Q): N 116.236 116.236 119.009 -2.773 RESID 17 (Q): HA 4.198 4.198 4.301 -0.103 RESID 17 (Q): C 174.965 174.965 175.265 -0.300 RESID 17 (Q): CA 56.422 56.422 54.956 1.466 RESID 17 (Q): CB 34.338 34.338 29.556 4.782 RESID 17 (Q): H 7.140 7.140 7.696 -0.556 RESID 18 (D): N 123.905 123.905 119.802 4.103 RESID 18 (D): HA 4.998 4.998 4.521 0.477 RESID 18 (D): C 174.817 174.817 176.189 -1.372 RESID 18 (D): CB 39.414 39.414 40.443 -1.029 RESID 18 (D): H 8.651 8.651 8.794 -0.143 RESID 19 (K): N 119.499 119.499 117.901 1.598 RESID 19 (K): HA 4.384 4.384 4.651 -0.267 RESID 19 (K): C 172.740 172.740 174.508 -1.768 RESID 19 (K): CA 55.163 55.163 55.202 -0.039 RESID 19 (K): CB 34.721 34.721 34.810 -0.089 RESID 19 (K): H 7.950 7.950 7.774 0.176 RESID 20 (L): N 121.877 121.877 123.698 -1.821 RESID 20 (L): HA 4.972 4.972 4.908 0.064 RESID 20 (L): C 173.937 173.937 175.213 -1.276 RESID 20 (L): CA 57.132 57.132 53.956 3.176 RESID 20 (L): CB 42.012 42.012 41.589 0.423 RESID 20 (L): H 8.641 8.641 8.765 -0.124 RESID 21 (V): N 129.812 129.812 128.415 1.397 RESID 21 (V): HA 4.439 4.439 4.454 -0.015 RESID 21 (V): C 173.493 173.493 175.168 -1.675 RESID 21 (V): CA 62.510 62.510 61.153 1.357 RESID 21 (V): CB 34.732 34.732 32.672 2.060 RESID 21 (V): H 9.263 9.263 8.802 0.461 RESID 22 (V): N 131.684 131.684 129.610 2.074 RESID 22 (V): HA 4.408 4.408 4.149 0.259 RESID 22 (V): C 174.331 174.331 174.467 -0.136 RESID 22 (V): CA 61.561 61.561 62.126 -0.565 RESID 22 (V): CB 33.630 33.630 31.323 2.307 RESID 22 (V): H 9.006 9.006 9.022 -0.016 RESID 23 (V): N 126.475 126.475 127.987 -1.512 RESID 23 (V): HA 4.422 4.422 4.434 -0.012 RESID 23 (V): C 174.342 174.342 174.323 0.019 RESID 23 (V): CA 61.672 61.672 60.473 1.199 RESID 23 (V): CB 34.042 34.042 34.598 -0.556 RESID 23 (V): H 9.551 9.551 8.072 1.479 RESID 24 (A): N 131.649 131.649 128.552 3.097 RESID 24 (A): HA 4.953 4.953 5.233 -0.280 RESID 24 (A): C 174.683 174.683 175.953 -1.270 RESID 24 (A): CA 51.712 51.712 49.765 1.947 RESID 24 (A): CB 20.149 20.149 22.600 -2.451 RESID 24 (A): H 8.991 8.991 8.248 0.743 RESID 25 (F): N 124.535 124.535 121.714 2.821 RESID 25 (F): HA 5.002 5.002 4.891 0.111 RESID 25 (F): C 174.231 174.231 174.513 -0.282 RESID 25 (F): CA 58.196 58.196 57.958 0.238 RESID 25 (F): CB 40.231 40.231 39.751 0.480 RESID 25 (F): H 9.231 9.231 8.672 0.559 RESID 26 (Y): N 121.986 121.986 122.893 -0.907 RESID 26 (Y): HA 5.112 5.112 4.831 0.281 RESID 26 (Y): C 170.727 170.727 174.759 -4.032 RESID 26 (Y): CA 55.240 55.240 56.112 -0.872 RESID 26 (Y): CB 43.023 43.023 43.504 -0.481 RESID 26 (Y): H 8.869 8.869 8.887 -0.018 RESID 27 (A): N 117.474 117.474 120.079 -2.605 RESID 27 (A): HA 4.329 4.329 4.353 -0.024 RESID 27 (A): C 178.755 178.755 176.033 2.722 RESID 27 (A): CA 50.966 50.966 51.863 -0.897 RESID 27 (A): CB 22.735 22.735 20.073 2.662 RESID 27 (A): H 6.235 6.235 7.893 -1.658 RESID 28 (T): N 119.624 119.624 110.455 9.169 RESID 28 (T): HA 3.907 3.907 4.178 -0.271 RESID 28 (T): C 174.360 174.360 174.106 0.254 RESID 28 (T): CA 65.865 65.865 63.649 2.216 RESID 28 (T): CB 69.336 69.336 68.689 0.647 RESID 28 (T): H 10.381 10.381 7.956 2.425 RESID 29 (W): N 115.983 115.983 120.713 -4.730 RESID 29 (W): HA 4.590 4.590 4.990 -0.400 RESID 29 (W): CA 53.924 53.924 53.342 0.582 RESID 29 (W): CB 29.460 29.460 27.983 1.477 RESID 29 (W): H 6.472 6.472 6.633 -0.161 RESID 30 (C): HA 3.857 3.857 4.985 -1.128 RESID 30 (C): CA 58.536 58.536 57.488 1.048 RESID 30 (C): CB 37.005 37.005 29.675 7.330 RESID 31 (G): CA 48.989 48.989 47.465 1.524 RESID 32 (P): HA 4.398 4.398 4.279 0.119 RESID 32 (P): C 177.189 177.189 178.388 -1.199 RESID 32 (P): CA 65.366 65.366 64.888 0.478 RESID 32 (P): CB 32.289 32.289 31.036 1.253 RESID 33 (C): N 111.468 111.468 114.219 -2.751 RESID 33 (C): HA 4.223 4.223 3.579 0.644 RESID 33 (C): CA 65.801 65.801 61.916 3.885 RESID 33 (C): CB 34.949 34.949 25.778 9.171 RESID 33 (C): H 7.991 7.991 8.309 -0.318 RESID 34 (K): HA 3.968 3.968 3.973 -0.005 RESID 34 (K): C 178.052 178.052 178.900 -0.848 RESID 34 (K): CA 59.661 59.661 59.198 0.463 RESID 34 (K): CB 32.513 32.513 32.173 0.340 RESID 35 (M): N 117.236 117.236 117.085 0.151 RESID 35 (M): HA 4.194 4.194 4.201 -0.007 RESID 35 (M): C 177.451 177.451 178.403 -0.952 RESID 35 (M): CA 57.938 57.938 58.599 -0.661 RESID 35 (M): CB 32.628 32.628 32.858 -0.230 RESID 35 (M): H 7.326 7.326 7.674 -0.348 RESID 36 (I): N 113.758 113.758 118.335 -4.577 RESID 36 (I): HA 4.345 4.345 3.967 0.378 RESID 36 (I): C 176.183 176.183 176.508 -0.325 RESID 36 (I): CA 60.656 60.656 62.227 -1.571 RESID 36 (I): CB 39.657 39.657 37.131 2.526 RESID 36 (I): H 7.315 7.315 8.049 -0.734 RESID 37 (A): N 126.738 126.738 125.404 1.334 RESID 37 (A): HA 4.095 4.095 4.467 -0.372 RESID 37 (A): CA 57.562 57.562 56.354 1.208 RESID 37 (A): CB 15.912 15.912 16.654 -0.742 RESID 37 (A): H 7.447 7.447 7.594 -0.147 RESID 38 (P): HA 4.270 4.270 4.241 0.029 RESID 38 (P): C 178.922 178.922 178.642 0.280 RESID 38 (P): CA 65.743 65.743 65.219 0.524 RESID 38 (P): CB 31.224 31.224 31.349 -0.125 RESID 39 (M): N 118.310 118.310 118.062 0.248 RESID 39 (M): HA 3.859 3.859 3.981 -0.122 RESID 39 (M): C 174.441 174.441 178.561 -4.120 RESID 39 (M): CA 58.390 58.390 57.848 0.542 RESID 39 (M): CB 31.394 31.394 31.396 -0.002 RESID 39 (M): H 7.063 7.063 7.290 -0.227 RESID 40 (I): N 119.013 119.013 118.676 0.337 RESID 40 (I): HA 3.595 3.595 3.482 0.113 RESID 40 (I): C 177.267 177.267 178.102 -0.835 RESID 40 (I): CA 64.393 64.393 64.800 -0.407 RESID 40 (I): CB 36.259 36.259 37.342 -1.083 RESID 40 (I): H 7.752 7.752 8.737 -0.985 RESID 41 (E): N 119.530 119.530 121.413 -1.883 RESID 41 (E): HA 3.572 3.572 3.872 -0.300 RESID 41 (E): C 179.597 179.597 179.072 0.525 RESID 41 (E): CA 59.878 59.878 59.315 0.563 RESID 41 (E): CB 29.900 29.900 29.394 0.506 RESID 41 (E): H 7.442 7.442 7.921 -0.479 RESID 42 (K): N 122.053 122.053 120.468 1.585 RESID 42 (K): HA 3.932 3.932 4.007 -0.075 RESID 42 (K): C 179.390 179.390 179.199 0.191 RESID 42 (K): CA 59.532 59.532 59.272 0.260 RESID 42 (K): CB 31.281 31.281 32.230 -0.949 RESID 42 (K): H 7.428 7.428 7.779 -0.351 RESID 43 (F): N 120.250 120.250 117.403 2.847 RESID 43 (F): HA 4.639 4.639 4.504 0.135 RESID 43 (F): C 177.337 177.337 177.155 0.182 RESID 43 (F): CA 59.331 59.331 58.188 1.143 RESID 43 (F): CB 37.737 37.737 37.971 -0.234 RESID 43 (F): H 8.337 8.337 8.155 0.182 RESID 44 (S): N 117.203 117.203 112.497 4.706 RESID 44 (S): HA 2.967 2.967 2.861 0.106 RESID 44 (S): C 174.934 174.934 174.742 0.192 RESID 44 (S): CA 61.159 61.159 59.265 1.894 RESID 44 (S): CB 62.353 62.353 61.386 0.967 RESID 44 (S): H 7.754 7.754 7.785 -0.031 RESID 45 (E): N 121.664 121.664 119.702 1.962 RESID 45 (E): HA 4.049 4.049 4.032 0.017 RESID 45 (E): C 177.360 177.360 177.946 -0.586 RESID 45 (E): CA 57.739 57.739 57.580 0.159 RESID 45 (E): CB 30.191 30.191 29.606 0.585 RESID 45 (E): H 6.884 6.884 7.331 -0.447 RESID 46 (Q): N 118.766 118.766 116.951 1.815 RESID 46 (Q): HA 3.948 3.948 4.141 -0.193 RESID 46 (Q): C 177.431 177.431 176.939 0.492 RESID 46 (Q): CA 58.372 58.372 57.592 0.780 RESID 46 (Q): CB 30.160 30.160 30.076 0.084 RESID 46 (Q): H 7.551 7.551 7.318 0.233 RESID 47 (Y): N 117.012 117.012 116.429 0.583 RESID 47 (Y): HA 4.971 4.971 4.977 -0.006 RESID 47 (Y): CA 56.523 56.523 54.111 2.412 RESID 47 (Y): CB 38.479 38.479 37.523 0.956 RESID 47 (Y): H 7.426 7.426 7.533 -0.107 RESID 48 (P): HA 4.388 4.388 4.605 -0.217 RESID 48 (P): C 176.927 176.927 177.467 -0.540 RESID 48 (P): CA 65.425 65.425 63.629 1.796 RESID 48 (P): CB 32.619 32.619 32.164 0.455 RESID 49 (Q): N 120.194 120.194 117.521 2.673 RESID 49 (Q): HA 4.369 4.369 4.247 0.122 RESID 49 (Q): C 174.438 174.438 175.060 -0.622 RESID 49 (Q): CA 56.832 56.832 56.673 0.159 RESID 49 (Q): CB 28.164 28.164 28.715 -0.551 RESID 49 (Q): H 9.624 9.624 8.548 1.076 RESID 50 (A): N 128.180 128.180 121.530 6.650 RESID 50 (A): HA 5.048 5.048 4.490 0.558 RESID 50 (A): C 174.685 174.685 175.937 -1.252 RESID 50 (A): CA 50.518 50.518 50.398 0.120 RESID 50 (A): CB 22.754 22.754 21.830 0.924 RESID 50 (A): H 8.179 8.179 7.576 0.603 RESID 51 (D): N 121.032 121.032 122.939 -1.907 RESID 51 (D): HA 5.102 5.102 4.692 0.410 RESID 51 (D): C 174.171 174.171 174.864 -0.693 RESID 51 (D): CA 53.515 53.515 53.750 -0.235 RESID 51 (D): CB 44.782 44.782 42.138 2.644 RESID 51 (D): H 8.435 8.435 8.478 -0.043 RESID 52 (F): N 121.696 121.696 121.730 -0.034 RESID 52 (F): HA 5.172 5.172 4.724 0.448 RESID 52 (F): C 174.110 174.110 173.293 0.817 RESID 52 (F): CA 57.189 57.189 56.375 0.814 RESID 52 (F): CB 42.291 42.291 38.165 4.126 RESID 52 (F): H 8.983 8.983 7.734 1.249 RESID 53 (Y): N 122.042 122.042 122.843 -0.801 RESID 53 (Y): HA 5.495 5.495 5.113 0.382 RESID 53 (Y): C 174.002 174.002 175.296 -1.294 RESID 53 (Y): CA 56.214 56.214 55.669 0.545 RESID 53 (Y): CB 46.407 46.407 42.364 4.043 RESID 53 (Y): H 9.362 9.362 8.705 0.657 RESID 54 (K): N 116.808 116.808 120.512 -3.704 RESID 54 (K): HA 5.505 5.505 4.503 1.002 RESID 54 (K): C 172.792 172.792 174.554 -1.762 RESID 54 (K): CA 53.943 53.943 55.968 -2.025 RESID 54 (K): CB 36.950 36.950 35.421 1.529 RESID 54 (K): H 8.463 8.463 8.900 -0.437 RESID 55 (L): N 123.826 123.826 123.603 0.223 RESID 55 (L): HA 4.472 4.472 4.567 -0.095 RESID 55 (L): C 171.652 171.652 175.263 -3.611 RESID 55 (L): CA 55.906 55.906 53.438 2.468 RESID 55 (L): CB 46.528 46.528 44.108 2.420 RESID 55 (L): H 8.688 8.688 9.041 -0.353 RESID 56 (D): N 127.169 127.169 119.096 8.073 RESID 56 (D): HA 4.130 4.130 4.922 -0.792 RESID 56 (D): C 177.692 177.692 176.068 1.624 RESID 56 (D): CA 54.074 54.074 52.909 1.165 RESID 56 (D): CB 41.388 41.388 41.822 -0.434 RESID 56 (D): H 8.595 8.595 8.819 -0.224 RESID 57 (V): N 123.562 123.562 124.271 -0.709 RESID 57 (V): HA 3.491 3.491 3.947 -0.456 RESID 57 (V): C 175.413 175.413 175.657 -0.244 RESID 57 (V): CA 65.095 65.095 64.176 0.919 RESID 57 (V): CB 31.658 31.658 31.870 -0.212 RESID 57 (V): H 8.712 8.712 8.724 -0.012 RESID 58 (D): N 120.070 120.070 117.576 2.494 RESID 58 (D): HA 4.827 4.827 4.526 0.301 RESID 58 (D): C 177.131 177.131 178.191 -1.060 RESID 58 (D): CA 57.693 57.693 56.803 0.889 RESID 58 (D): CB 40.827 40.827 41.069 -0.242 RESID 58 (D): H 8.670 8.670 8.369 0.301 RESID 59 (E): N 120.889 120.889 117.973 2.916 RESID 59 (E): HA 4.358 4.358 4.438 -0.080 RESID 59 (E): C 176.606 176.606 177.584 -0.978 RESID 59 (E): CA 57.881 57.881 57.236 0.645 RESID 59 (E): CB 32.138 32.138 31.147 0.991 RESID 59 (E): H 7.616 7.616 8.069 -0.453 RESID 60 (L): N 122.457 122.457 120.185 2.272 RESID 60 (L): HA 4.916 4.916 4.737 0.179 RESID 60 (L): C 176.538 176.538 177.400 -0.862 RESID 60 (L): CA 52.864 52.864 53.069 -0.205 RESID 60 (L): CB 42.270 42.270 40.024 2.246 RESID 60 (L): H 7.690 7.690 8.220 -0.530 RESID 61 (G): N 112.065 112.065 109.360 2.705 RESID 61 (G): C 175.917 175.917 175.512 0.405 RESID 61 (G): CA 48.760 48.760 46.820 1.940 RESID 61 (G): H 8.267 8.267 7.881 0.386 RESID 62 (D): N 120.904 120.904 121.170 -0.266 RESID 62 (D): HA 4.302 4.302 4.351 -0.049 RESID 62 (D): C 178.355 178.355 178.080 0.275 RESID 62 (D): CA 57.045 57.045 58.028 -0.983 RESID 62 (D): CB 39.646 39.646 40.435 -0.789 RESID 62 (D): H 9.155 9.155 8.242 0.913 RESID 63 (V): N 121.465 121.465 118.988 2.477 RESID 63 (V): HA 3.310 3.310 3.711 -0.401 RESID 63 (V): C 178.724 178.724 176.558 2.166 RESID 63 (V): CA 65.878 65.878 65.269 0.609 RESID 63 (V): CB 31.718 31.718 31.759 -0.040 RESID 63 (V): H 7.263 7.263 7.712 -0.449 RESID 64 (A): N 123.341 123.341 120.882 2.459 RESID 64 (A): HA 3.774 3.774 2.857 0.917 RESID 64 (A): C 177.984 177.984 179.479 -1.495 RESID 64 (A): CA 56.326 56.326 54.575 1.751 RESID 64 (A): CB 18.296 18.296 17.448 0.848 RESID 64 (A): H 7.248 7.248 7.291 -0.043 RESID 65 (Q): N 118.749 118.749 116.707 2.042 RESID 65 (Q): HA 4.013 4.013 4.043 -0.030 RESID 65 (Q): CA 59.524 59.524 57.950 1.573 RESID 65 (Q): CB 28.802 28.802 28.095 0.707 RESID 65 (Q): H 8.276 8.276 7.749 0.527 RESID 66 (K): N 120.950 120.950 120.402 0.548 RESID 66 (K): HA 4.033 4.033 4.055 -0.022 RESID 66 (K): C 176.439 176.439 177.917 -1.478 RESID 66 (K): CA 59.276 59.276 58.834 0.442 RESID 66 (K): CB 32.706 32.706 32.252 0.454 RESID 66 (K): H 7.984 7.984 7.986 -0.002 RESID 67 (N): N 115.512 115.512 116.191 -0.679 RESID 67 (N): HA 4.698 4.698 4.894 -0.196 RESID 67 (N): C 171.075 171.075 174.423 -3.348 RESID 67 (N): CA 54.555 54.555 53.135 1.420 RESID 67 (N): CB 40.572 40.572 39.396 1.176 RESID 67 (N): H 7.052 7.052 7.575 -0.523 RESID 68 (E): N 115.540 115.540 114.768 0.772 RESID 68 (E): HA 3.724 3.724 3.871 -0.147 RESID 68 (E): C 175.135 175.135 174.876 0.259 RESID 68 (E): CA 57.472 57.472 57.047 0.425 RESID 68 (E): CB 27.320 27.320 27.378 -0.058 RESID 68 (E): H 7.708 7.708 7.654 0.054 RESID 69 (V): N 121.037 121.037 119.726 1.311 RESID 69 (V): HA 3.891 3.891 4.055 -0.164 RESID 69 (V): C 174.845 174.845 175.944 -1.099 RESID 69 (V): CA 63.315 63.315 63.120 0.195 RESID 69 (V): CB 31.259 31.259 31.724 -0.465 RESID 69 (V): H 7.786 7.786 8.138 -0.352 RESID 70 (S): N 123.071 123.071 121.190 1.881 RESID 70 (S): HA 4.453 4.453 4.591 -0.138 RESID 70 (S): C 172.450 172.450 173.739 -1.289 RESID 70 (S): CA 58.194 58.194 57.441 0.752 RESID 70 (S): CB 65.148 65.148 63.721 1.427 RESID 70 (S): H 8.556 8.556 8.542 0.014 RESID 71 (A): N 127.000 127.000 124.741 2.259 RESID 71 (A): HA 4.554 4.554 4.741 -0.187 RESID 71 (A): C 175.018 175.018 175.323 -0.305 RESID 71 (A): CA 51.898 51.898 52.015 -0.117 RESID 71 (A): CB 21.560 21.560 21.824 -0.264 RESID 71 (A): H 7.884 7.884 7.561 0.323 RESID 72 (M): N 120.240 120.240 119.855 0.385 RESID 72 (M): HA 4.827 4.827 5.287 -0.460 RESID 72 (M): CA 57.888 57.888 52.758 5.130 RESID 72 (M): CB 36.102 36.102 33.814 2.288 RESID 72 (M): H 8.664 8.664 8.413 0.251 RESID 73 (P): HA 4.988 4.988 5.328 -0.340 RESID 73 (P): C 175.162 175.162 175.995 -0.833 RESID 73 (P): CA 64.042 64.042 61.867 2.175 RESID 73 (P): CB 35.151 35.151 33.577 1.575 RESID 74 (T): N 114.942 114.942 115.229 -0.287 RESID 74 (T): HA 4.995 4.995 4.866 0.129 RESID 74 (T): C 170.891 170.891 173.751 -2.860 RESID 74 (T): CA 63.926 63.926 62.573 1.353 RESID 74 (T): CB 73.856 73.856 71.091 2.765 RESID 74 (T): H 7.490 7.490 8.173 -0.683 RESID 75 (L): N 132.149 132.149 128.114 4.035 RESID 75 (L): HA 5.493 5.493 5.531 -0.038 RESID 75 (L): C 174.331 174.331 175.313 -0.982 RESID 75 (L): CA 53.852 53.852 54.099 -0.247 RESID 75 (L): CB 45.160 45.160 44.705 0.456 RESID 75 (L): H 9.427 9.427 8.693 0.734 RESID 76 (L): N 124.814 124.814 121.649 3.165 RESID 76 (L): HA 4.932 4.932 4.843 0.089 RESID 76 (L): C 173.732 173.732 175.897 -2.165 RESID 76 (L): CA 54.032 54.032 53.984 0.048 RESID 76 (L): CB 46.726 46.726 43.787 2.939 RESID 76 (L): H 9.240 9.240 9.204 0.036 RESID 77 (L): N 123.770 123.770 122.596 1.174 RESID 77 (L): HA 5.251 5.251 5.541 -0.290 RESID 77 (L): C 174.442 174.442 176.386 -1.944 RESID 77 (L): CA 55.087 55.087 53.830 1.257 RESID 77 (L): CB 43.250 43.250 42.276 0.973 RESID 77 (L): H 8.175 8.175 8.022 0.153 RESID 78 (F): N 122.975 122.975 123.997 -1.022 RESID 78 (F): HA 5.397 5.397 4.759 0.638 RESID 78 (F): C 173.920 173.920 174.783 -0.863 RESID 78 (F): CA 56.867 56.867 57.307 -0.440 RESID 78 (F): CB 44.858 44.858 43.127 1.731 RESID 78 (F): H 9.742 9.742 8.839 0.903 RESID 79 (K): N 118.164 118.164 121.873 -3.709 RESID 79 (K): HA 4.817 4.817 5.188 -0.371 RESID 79 (K): C 177.194 177.194 176.330 0.864 RESID 79 (K): CA 57.980 57.980 55.313 2.667 RESID 79 (K): CB 37.031 37.031 34.484 2.547 RESID 79 (K): H 8.745 8.745 8.626 0.119 RESID 80 (N): N 126.660 126.660 125.697 0.963 RESID 80 (N): HA 4.291 4.291 4.326 -0.035 RESID 80 (N): C 174.868 174.868 175.932 -1.064 RESID 80 (N): CA 54.925 54.925 53.903 1.022 RESID 80 (N): CB 38.055 38.055 36.413 1.642 RESID 80 (N): H 8.893 8.893 9.429 -0.536 RESID 81 (G): N 103.991 103.991 105.694 -1.703 RESID 81 (G): C 172.724 172.724 174.897 -2.173 RESID 81 (G): CA 46.145 46.145 45.611 0.534 RESID 81 (G): H 8.639 8.639 8.866 -0.227 RESID 82 (K): N 120.266 120.266 119.861 0.405 RESID 82 (K): HA 4.937 4.937 4.391 0.546 RESID 82 (K): C 174.364 174.364 176.198 -1.834 RESID 82 (K): CA 55.602 55.602 55.704 -0.102 RESID 82 (K): CB 35.830 35.830 33.225 2.605 RESID 82 (K): H 7.576 7.576 8.142 -0.566 RESID 83 (E): N 126.445 126.445 116.951 9.494 RESID 83 (E): HA 3.867 3.867 3.723 0.144 RESID 83 (E): C 176.728 176.728 174.196 2.532 RESID 83 (E): CA 57.345 57.345 57.219 0.126 RESID 83 (E): CB 30.927 30.927 29.717 1.210 RESID 83 (E): H 8.819 8.819 7.804 1.015 RESID 84 (V): N 123.147 123.147 118.627 4.520 RESID 84 (V): HA 4.417 4.417 4.179 0.238 RESID 84 (V): C 175.128 175.128 173.624 1.504 RESID 84 (V): CA 61.453 61.453 62.040 -0.587 RESID 84 (V): CB 33.692 33.692 34.632 -0.940 RESID 84 (V): H 9.258 9.258 8.377 0.881 RESID 85 (A): N 122.281 122.281 121.481 0.800 RESID 85 (A): HA 4.414 4.414 4.549 -0.135 RESID 85 (A): C 173.291 173.291 174.053 -0.762 RESID 85 (A): CA 53.133 53.133 51.627 1.506 RESID 85 (A): CB 22.544 22.544 21.504 1.040 RESID 85 (A): H 7.573 7.573 7.691 -0.118 RESID 86 (K): N 120.704 120.704 121.311 -0.607 RESID 86 (K): HA 4.933 4.933 4.545 0.388 RESID 86 (K): C 174.506 174.506 174.606 -0.100 RESID 86 (K): CA 55.860 55.860 55.594 0.266 RESID 86 (K): CB 35.979 35.979 35.878 0.101 RESID 86 (K): H 8.014 8.014 8.313 -0.299 RESID 87 (V): N 126.817 126.817 126.358 0.459 RESID 87 (V): HA 4.276 4.276 4.447 -0.171 RESID 87 (V): C 174.002 174.002 173.784 0.218 RESID 87 (V): CA 62.070 62.070 59.772 2.298 RESID 87 (V): CB 34.958 34.958 35.126 -0.168 RESID 87 (V): H 9.186 9.186 9.126 0.060 RESID 88 (V): N 129.683 129.683 126.083 3.600 RESID 88 (V): HA 4.446 4.446 4.369 0.077 RESID 88 (V): C 175.594 175.594 174.904 0.690 RESID 88 (V): CA 62.462 62.462 61.532 0.930 RESID 88 (V): CB 33.275 33.275 30.953 2.322 RESID 88 (V): H 9.026 9.026 8.524 0.502 RESID 89 (G): N 114.918 114.918 113.653 1.265 RESID 89 (G): CA 44.014 44.014 45.812 -1.798 RESID 89 (G): H 8.298 8.298 7.856 0.442 RESID 90 (A): HA 4.227 4.227 4.346 -0.118 RESID 90 (A): C 174.279 174.279 177.349 -3.070 RESID 90 (A): CA 50.915 50.915 52.070 -1.155 RESID 90 (A): CB 18.480 18.480 17.849 0.631 RESID 91 (N): N 121.022 121.022 122.882 -1.860 RESID 91 (N): HA 5.114 5.114 5.110 0.004 RESID 91 (N): CA 50.500 50.500 50.558 -0.058 RESID 91 (N): CB 39.514 39.514 38.075 1.439 RESID 91 (N): H 7.360 7.360 7.965 -0.605 RESID 92 (P): HA 4.116 4.116 4.272 -0.156 RESID 92 (P): CA 63.392 63.392 65.258 -1.866 RESID 93 (A): HA 4.074 4.074 4.498 -0.424 RESID 93 (A): C 179.673 179.673 178.769 0.904 RESID 93 (A): CA 55.353 55.353 53.920 1.433 RESID 93 (A): CB 18.455 18.455 18.386 0.069 RESID 94 (A): N 121.514 121.514 120.628 0.886 RESID 94 (A): HA 4.064 4.064 4.224 -0.160 RESID 94 (A): C 180.373 180.373 179.258 1.115 RESID 94 (A): CA 55.418 55.418 54.017 1.401 RESID 94 (A): CB 19.268 19.268 18.402 0.866 RESID 94 (A): H 7.228 7.228 7.899 -0.670 RESID 95 (I): N 120.330 120.330 120.270 0.060 RESID 95 (I): HA 3.358 3.358 3.829 -0.471 RESID 95 (I): C 175.639 175.639 177.302 -1.663 RESID 95 (I): CA 66.564 66.564 62.769 3.795 RESID 95 (I): CB 38.854 38.854 38.029 0.825 RESID 95 (I): H 7.738 7.738 8.156 -0.418 RESID 96 (K): N 119.846 119.846 119.157 0.689 RESID 96 (K): HA 3.144 3.144 3.925 -0.781 RESID 96 (K): C 177.288 177.288 178.768 -1.480 RESID 96 (K): CA 60.420 60.420 59.166 1.254 RESID 96 (K): CB 32.612 32.612 31.610 1.002 RESID 96 (K): H 8.087 8.087 7.672 0.415 RESID 97 (Q): N 116.484 116.484 119.507 -3.023 RESID 97 (Q): HA 3.848 3.848 4.049 -0.201 RESID 97 (Q): C 177.461 177.461 177.991 -0.530 RESID 97 (Q): CA 59.069 59.069 58.933 0.136 RESID 97 (Q): CB 28.799 28.799 28.447 0.352 RESID 97 (Q): H 7.700 7.700 7.584 0.116 RESID 98 (A): N 121.852 121.852 121.931 -0.079 RESID 98 (A): HA 3.921 3.921 4.059 -0.138 RESID 98 (A): C 174.452 174.452 179.913 -5.461 RESID 98 (A): CA 55.207 55.207 54.867 0.340 RESID 98 (A): CB 18.356 18.356 18.496 -0.140 RESID 98 (A): H 7.456 7.456 7.574 -0.118 RESID 99 (I): N 118.810 118.810 118.393 0.417 RESID 99 (I): HA 3.037 3.037 3.724 -0.687 RESID 99 (I): C 176.476 176.476 177.617 -1.141 RESID 99 (I): CA 65.925 65.925 62.621 3.304 RESID 99 (I): CB 38.622 38.622 36.939 1.683 RESID 99 (I): H 7.692 7.692 8.726 -1.034 RESID 100 (A): N 120.478 120.478 121.207 -0.729 RESID 100 (A): HA 3.713 3.713 4.196 -0.483 RESID 100 (A): C 179.910 179.910 178.824 1.086 RESID 100 (A): CA 55.491 55.491 54.133 1.357 RESID 100 (A): CB 18.656 18.656 18.822 -0.166 RESID 100 (A): H 8.164 8.164 7.797 0.367 RESID 101 (A): N 116.616 116.616 120.915 -4.299 RESID 101 (A): HA 4.084 4.084 4.073 0.011 RESID 101 (A): C 177.705 177.705 179.106 -1.401 RESID 101 (A): CA 54.113 54.113 54.116 -0.003 RESID 101 (A): CB 19.576 19.576 19.279 0.297 RESID 101 (A): H 7.649 7.649 7.823 -0.174 RESID 102 (N): N 114.293 114.293 115.249 -0.956 RESID 102 (N): HA 4.753 4.753 4.584 0.169 RESID 102 (N): C 172.210 172.210 176.229 -4.019 RESID 102 (N): CA 54.809 54.809 54.492 0.317 RESID 102 (N): CB 43.388 43.388 39.268 4.120 RESID 102 (N): H 7.110 7.110 7.889 -0.779 N HA C CA CB H RESID 3 (T): 6.348 -0.242 -1.102 0.543 0.020 -0.400 RESID 4 (Q): 5.106 0.024 1.570 0.927 -0.165 0.557 RESID 5 (F): 2.903 0.368 -0.861 2.320 -0.059 0.105 RESID 6 (K): 5.034 0.186 0.713 0.440 0.931 1.311 RESID 7 (T): -0.991 0.110 -1.494 -0.753 1.217 0.048 RESID 8 (A): -0.469 -0.393 -0.578 0.252 0.644 0.205 RESID 9 (S): -0.580 0.018 -0.091 -0.132 0.860 -0.303 RESID 10 (E): 1.470 0.135 0.050 0.682 2.770 -0.088 RESID 11 (F): 1.553 -0.918 0.014 0.237 -0.968 -0.950 RESID 12 (D): -0.210 0.157 -0.112 0.104 0.205 -0.805 RESID 13 (S): -2.092 -0.045 0.377 0.212 0.374 -0.437 RESID 14 (A): 1.671 0.007 0.341 0.095 0.433 0.585 RESID 15 (I): -6.854 -0.041 -1.381 0.040 1.260 -0.798 RESID 16 (A): 2.295 -0.232 -1.443 -0.247 0.429 -0.769 RESID 17 (Q): -2.773 -0.103 -0.300 1.466 4.782 -0.556 RESID 18 (D): 4.103 0.477 -1.372 ----- -1.029 -0.143 RESID 19 (K): 1.598 -0.267 -1.768 -0.039 -0.089 0.176 RESID 20 (L): -1.821 0.064 -1.276 3.176 0.423 -0.124 RESID 21 (V): 1.397 -0.015 -1.675 1.357 2.060 0.461 RESID 22 (V): 2.074 0.259 -0.136 -0.565 2.307 -0.016 RESID 23 (V): -1.512 -0.012 0.019 1.199 -0.556 1.479 RESID 24 (A): 3.097 -0.280 -1.270 1.947 -2.451 0.743 RESID 25 (F): 2.821 0.111 -0.282 0.238 0.480 0.559 RESID 26 (Y): -0.907 0.281 -4.032 -0.872 -0.481 -0.018 RESID 27 (A): -2.605 -0.024 2.722 -0.897 2.662 -1.658 RESID 28 (T): 9.169 -0.271 0.254 2.216 0.647 2.425 RESID 29 (W): -4.730 -0.400 ----- 0.582 1.477 -0.161 RESID 30 (C): ----- -1.128 ----- 1.048 7.330 ----- RESID 31 (G): ----- ----- ----- 1.524 ----- ----- RESID 32 (P): ----- 0.119 -1.199 0.478 1.253 ----- RESID 33 (C): -2.751 0.644 ----- 3.885 9.171 -0.318 RESID 34 (K): ----- -0.005 -0.848 0.463 0.340 ----- RESID 35 (M): 0.151 -0.007 -0.952 -0.661 -0.230 -0.348 RESID 36 (I): -4.577 0.378 -0.325 -1.571 2.526 -0.734 RESID 37 (A): 1.334 -0.372 ----- 1.208 -0.742 -0.147 RESID 38 (P): ----- 0.029 0.280 0.524 -0.125 ----- RESID 39 (M): 0.248 -0.122 -4.120 0.542 -0.002 -0.227 RESID 40 (I): 0.337 0.113 -0.835 -0.407 -1.083 -0.985 RESID 41 (E): -1.883 -0.300 0.525 0.563 0.506 -0.479 RESID 42 (K): 1.585 -0.075 0.191 0.260 -0.949 -0.351 RESID 43 (F): 2.847 0.135 0.182 1.143 -0.234 0.182 RESID 44 (S): 4.706 0.106 0.192 1.894 0.967 -0.031 RESID 45 (E): 1.962 0.017 -0.586 0.159 0.585 -0.447 RESID 46 (Q): 1.815 -0.193 0.492 0.780 0.084 0.233 RESID 47 (Y): 0.583 -0.006 ----- 2.412 0.956 -0.107 RESID 48 (P): ----- -0.217 -0.540 1.796 0.455 ----- RESID 49 (Q): 2.673 0.122 -0.622 0.159 -0.551 1.076 RESID 50 (A): 6.650 0.558 -1.252 0.120 0.924 0.603 RESID 51 (D): -1.907 0.410 -0.693 -0.235 2.644 -0.043 RESID 52 (F): -0.034 0.448 0.817 0.814 4.126 1.249 RESID 53 (Y): -0.801 0.382 -1.294 0.545 4.043 0.657 RESID 54 (K): -3.704 1.002 -1.762 -2.025 1.529 -0.437 RESID 55 (L): 0.223 -0.095 -3.611 2.468 2.420 -0.353 RESID 56 (D): 8.073 -0.792 1.624 1.165 -0.434 -0.224 RESID 57 (V): -0.709 -0.456 -0.244 0.919 -0.212 -0.012 RESID 58 (D): 2.494 0.301 -1.060 0.889 -0.242 0.301 RESID 59 (E): 2.916 -0.080 -0.978 0.645 0.991 -0.453 RESID 60 (L): 2.272 0.179 -0.862 -0.205 2.246 -0.530 RESID 61 (G): 2.705 ----- 0.405 1.940 ----- 0.386 RESID 62 (D): -0.266 -0.049 0.275 -0.983 -0.789 0.913 RESID 63 (V): 2.477 -0.401 2.166 0.609 -0.040 -0.449 RESID 64 (A): 2.459 0.917 -1.495 1.751 0.848 -0.043 RESID 65 (Q): 2.042 -0.030 ----- 1.573 0.707 0.527 RESID 66 (K): 0.548 -0.022 -1.478 0.442 0.454 -0.002 RESID 67 (N): -0.679 -0.196 -3.348 1.420 1.176 -0.523 RESID 68 (E): 0.772 -0.147 0.259 0.425 -0.058 0.054 RESID 69 (V): 1.311 -0.164 -1.099 0.195 -0.465 -0.352 RESID 70 (S): 1.881 -0.138 -1.289 0.752 1.427 0.014 RESID 71 (A): 2.259 -0.187 -0.305 -0.117 -0.264 0.323 RESID 72 (M): 0.385 -0.460 ----- 5.130 2.288 0.251 RESID 73 (P): ----- -0.340 -0.833 2.175 1.575 ----- RESID 74 (T): -0.287 0.129 -2.860 1.353 2.765 -0.683 RESID 75 (L): 4.035 -0.038 -0.982 -0.247 0.456 0.734 RESID 76 (L): 3.165 0.089 -2.165 0.048 2.939 0.036 RESID 77 (L): 1.174 -0.290 -1.944 1.257 0.973 0.153 RESID 78 (F): -1.022 0.638 -0.863 -0.440 1.731 0.903 RESID 79 (K): -3.709 -0.371 0.864 2.667 2.547 0.119 RESID 80 (N): 0.963 -0.035 -1.064 1.022 1.642 -0.536 RESID 81 (G): -1.703 ----- -2.173 0.534 ----- -0.227 RESID 82 (K): 0.405 0.546 -1.834 -0.102 2.605 -0.566 RESID 83 (E): 9.494 0.144 2.532 0.126 1.210 1.015 RESID 84 (V): 4.520 0.238 1.504 -0.587 -0.940 0.881 RESID 85 (A): 0.800 -0.135 -0.762 1.506 1.040 -0.118 RESID 86 (K): -0.607 0.388 -0.100 0.266 0.101 -0.299 RESID 87 (V): 0.459 -0.171 0.218 2.298 -0.168 0.060 RESID 88 (V): 3.600 0.077 0.690 0.930 2.322 0.502 RESID 89 (G): 1.265 ----- ----- -1.798 ----- 0.442 RESID 90 (A): ----- -0.118 -3.070 -1.155 0.631 ----- RESID 91 (N): -1.860 0.004 ----- -0.058 1.439 -0.605 RESID 92 (P): ----- -0.156 ----- -1.866 ----- ----- RESID 93 (A): ----- -0.424 0.904 1.433 0.069 ----- RESID 94 (A): 0.886 -0.160 1.115 1.401 0.866 -0.670 RESID 95 (I): 0.060 -0.471 -1.663 3.795 0.825 -0.418 RESID 96 (K): 0.689 -0.781 -1.480 1.254 1.002 0.415 RESID 97 (Q): -3.023 -0.201 -0.530 0.136 0.352 0.116 RESID 98 (A): -0.079 -0.138 -5.461 0.340 -0.140 -0.118 RESID 99 (I): 0.417 -0.687 -1.141 3.304 1.683 -1.034 RESID 100 (A): -0.729 -0.483 1.086 1.357 -0.166 0.367 RESID 101 (A): -4.299 0.011 -1.401 -0.003 0.297 -0.174 RESID 102 (N): -0.956 0.169 -4.019 0.317 4.120 -0.779 DATA CS_STAT_INFO N RMS: 3.026 ppm Count: 91 Average Difference: -0.925 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 105 Average Difference: 0.023 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.590 ppm Count: 89 Average Difference: 0.696 +/- 1.437 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 100 Average Difference: -0.703 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.924 ppm Count: 96 Average Difference: -0.973 +/- 1.669 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 91 Average Difference: -0.007 +/- 0.624 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 121.929 4.053 RESID 2 (V): HA 4.054 4.054 4.510 -0.456 RESID 2 (V): CA 61.397 61.397 60.674 0.723 RESID 2 (V): CB 32.844 32.844 34.360 -1.516 RESID 2 (V): H 8.576 8.576 8.511 0.064 RESID 3 (T): N 126.926 126.926 122.136 4.790 RESID 3 (T): HA 4.120 4.120 4.500 -0.380 RESID 3 (T): C 172.671 172.671 173.095 -0.424 RESID 3 (T): CA 64.010 64.010 62.529 1.481 RESID 3 (T): CB 70.030 70.030 69.799 0.231 RESID 3 (T): H 7.787 7.787 8.297 -0.510 RESID 4 (Q): N 128.743 128.743 123.221 5.522 RESID 4 (Q): HA 4.726 4.726 4.642 0.084 RESID 4 (Q): C 176.254 176.254 174.798 1.456 RESID 4 (Q): CA 54.925 54.925 54.037 0.888 RESID 4 (Q): CB 30.039 30.039 30.027 0.012 RESID 4 (Q): H 8.976 8.976 8.335 0.641 RESID 5 (F): N 127.295 127.295 125.304 1.991 RESID 5 (F): HA 4.793 4.793 4.354 0.439 RESID 5 (F): C 175.627 175.627 176.531 -0.904 RESID 5 (F): CA 59.080 59.080 57.151 1.929 RESID 5 (F): CB 41.083 41.083 40.906 0.177 RESID 5 (F): H 8.434 8.434 8.389 0.045 RESID 6 (K): N 120.464 120.464 116.552 3.912 RESID 6 (K): HA 4.623 4.623 4.423 0.200 RESID 6 (K): C 176.504 176.504 175.913 0.591 RESID 6 (K): CA 56.526 56.526 56.276 0.249 RESID 6 (K): CB 34.660 34.660 33.830 0.830 RESID 6 (K): H 9.821 9.821 8.480 1.341 RESID 7 (T): N 108.286 108.286 108.320 -0.034 RESID 7 (T): HA 4.738 4.738 4.691 0.047 RESID 7 (T): C 173.410 173.410 174.710 -1.300 RESID 7 (T): CA 59.287 59.287 59.321 -0.034 RESID 7 (T): CB 73.138 73.138 72.342 0.796 RESID 7 (T): H 7.467 7.467 7.421 0.046 RESID 8 (A): N 125.007 125.007 125.174 -0.167 RESID 8 (A): HA 3.705 3.705 4.122 -0.417 RESID 8 (A): C 178.859 178.859 179.633 -0.774 RESID 8 (A): CA 55.453 55.453 55.218 0.235 RESID 8 (A): CB 18.689 18.689 17.896 0.793 RESID 8 (A): H 9.038 9.038 8.953 0.085 RESID 9 (S): N 113.408 113.408 113.845 -0.437 RESID 9 (S): HA 4.124 4.124 4.078 0.046 RESID 9 (S): C 176.575 176.575 176.685 -0.110 RESID 9 (S): CA 61.528 61.528 61.889 -0.361 RESID 9 (S): CB 62.703 62.703 61.864 0.839 RESID 9 (S): H 8.159 8.159 8.586 -0.427 RESID 10 (E): N 123.005 123.005 121.214 1.791 RESID 10 (E): HA 3.853 3.853 3.764 0.089 RESID 10 (E): C 178.294 178.294 178.278 0.016 RESID 10 (E): CA 59.266 59.266 58.588 0.678 RESID 10 (E): CB 31.536 31.536 28.822 2.714 RESID 10 (E): H 7.552 7.552 7.426 0.126 RESID 11 (F): N 121.633 121.633 120.624 1.009 RESID 11 (F): HA 2.864 2.864 3.775 -0.911 RESID 11 (F): C 176.786 176.786 176.775 0.011 RESID 11 (F): CA 61.182 61.182 61.006 0.176 RESID 11 (F): CB 38.202 38.202 39.238 -1.036 RESID 11 (F): H 6.632 6.632 7.506 -0.874 RESID 12 (D): N 118.991 118.991 119.575 -0.584 RESID 12 (D): HA 3.841 3.841 3.849 -0.008 RESID 12 (D): C 178.286 178.286 178.781 -0.495 RESID 12 (D): CA 57.547 57.547 57.785 -0.238 RESID 12 (D): CB 40.790 40.790 40.165 0.625 RESID 12 (D): H 7.687 7.687 8.937 -1.250 RESID 13 (S): N 112.966 112.966 115.173 -2.207 RESID 13 (S): HA 4.022 4.022 4.139 -0.117 RESID 13 (S): C 175.827 175.827 175.193 0.634 RESID 13 (S): CA 61.410 61.410 61.148 0.262 RESID 13 (S): CB 63.499 63.499 62.949 0.550 RESID 13 (S): H 7.563 7.563 7.654 -0.091 RESID 14 (A): N 124.823 124.823 122.877 1.946 RESID 14 (A): HA 4.025 4.025 4.476 -0.451 RESID 14 (A): C 179.909 179.909 179.881 0.028 RESID 14 (A): CA 54.710 54.710 54.270 0.440 RESID 14 (A): CB 19.286 19.286 19.123 0.163 RESID 14 (A): H 7.671 7.671 7.096 0.575 RESID 15 (I): N 108.002 108.002 114.949 -6.947 RESID 15 (I): HA 3.721 3.721 3.791 -0.070 RESID 15 (I): C 175.512 175.512 177.119 -1.607 RESID 15 (I): CA 64.058 64.058 64.137 -0.079 RESID 15 (I): CB 38.277 38.277 37.106 1.171 RESID 15 (I): H 7.195 7.195 8.076 -0.881 RESID 16 (A): N 123.051 123.051 121.056 1.995 RESID 16 (A): HA 4.013 4.013 4.263 -0.250 RESID 16 (A): C 176.636 176.636 177.934 -1.298 RESID 16 (A): CA 52.318 52.318 52.638 -0.320 RESID 16 (A): CB 18.956 18.956 18.441 0.515 RESID 16 (A): H 6.623 6.623 7.440 -0.817 RESID 17 (Q): N 116.236 116.236 118.358 -2.122 RESID 17 (Q): HA 4.198 4.198 4.244 -0.046 RESID 17 (Q): C 174.965 174.965 175.842 -0.877 RESID 17 (Q): CA 56.422 56.422 55.224 1.198 RESID 17 (Q): CB 34.338 34.338 29.711 4.627 RESID 17 (Q): H 7.140 7.140 7.517 -0.377 RESID 18 (D): N 123.905 123.905 120.090 3.815 RESID 18 (D): HA 4.998 4.998 4.676 0.322 RESID 18 (D): C 174.817 174.817 175.323 -0.506 RESID 18 (D): CB 39.414 39.414 41.115 -1.701 RESID 18 (D): H 8.651 8.651 8.806 -0.155 RESID 19 (K): N 119.499 119.499 115.593 3.906 RESID 19 (K): HA 4.384 4.384 4.614 -0.230 RESID 19 (K): C 172.740 172.740 174.918 -2.178 RESID 19 (K): CA 55.163 55.163 53.956 1.207 RESID 19 (K): CB 34.721 34.721 35.013 -0.292 RESID 19 (K): H 7.950 7.950 7.409 0.541 RESID 20 (L): N 121.877 121.877 123.820 -1.943 RESID 20 (L): HA 4.972 4.972 4.651 0.322 RESID 20 (L): C 173.937 173.937 175.511 -1.574 RESID 20 (L): CA 57.132 57.132 55.051 2.081 RESID 20 (L): CB 42.012 42.012 40.946 1.066 RESID 20 (L): H 8.641 8.641 8.741 -0.100 RESID 21 (V): N 129.812 129.812 128.272 1.540 RESID 21 (V): HA 4.439 4.439 4.599 -0.160 RESID 21 (V): C 173.493 173.493 174.434 -0.941 RESID 21 (V): CA 62.510 62.510 61.491 1.019 RESID 21 (V): CB 34.732 34.732 33.883 0.848 RESID 21 (V): H 9.263 9.263 8.954 0.309 RESID 22 (V): N 131.684 131.684 130.207 1.477 RESID 22 (V): HA 4.408 4.408 5.349 -0.941 RESID 22 (V): C 174.331 174.331 174.061 0.270 RESID 22 (V): CA 61.561 61.561 59.975 1.586 RESID 22 (V): CB 33.630 33.630 33.835 -0.205 RESID 22 (V): H 9.006 9.006 8.662 0.344 RESID 23 (V): N 126.475 126.475 131.294 -4.819 RESID 23 (V): HA 4.422 4.422 5.168 -0.746 RESID 23 (V): C 174.342 174.342 174.250 0.092 RESID 23 (V): CA 61.672 61.672 60.287 1.385 RESID 23 (V): CB 34.042 34.042 35.017 -0.975 RESID 23 (V): H 9.551 9.551 8.469 1.082 RESID 24 (A): N 131.649 131.649 126.461 5.188 RESID 24 (A): HA 4.953 4.953 5.475 -0.522 RESID 24 (A): C 174.683 174.683 176.044 -1.361 RESID 24 (A): CA 51.712 51.712 49.277 2.435 RESID 24 (A): CB 20.149 20.149 22.566 -2.417 RESID 24 (A): H 8.991 8.991 8.140 0.851 RESID 25 (F): N 124.535 124.535 122.204 2.331 RESID 25 (F): HA 5.002 5.002 4.779 0.223 RESID 25 (F): C 174.231 174.231 174.777 -0.546 RESID 25 (F): CA 58.196 58.196 58.574 -0.378 RESID 25 (F): CB 40.231 40.231 39.621 0.610 RESID 25 (F): H 9.231 9.231 8.153 1.078 RESID 26 (Y): N 121.986 121.986 122.761 -0.775 RESID 26 (Y): HA 5.112 5.112 4.666 0.446 RESID 26 (Y): C 170.727 170.727 174.605 -3.878 RESID 26 (Y): CA 55.240 55.240 55.777 -0.537 RESID 26 (Y): CB 43.023 43.023 42.891 0.132 RESID 26 (Y): H 8.869 8.869 8.922 -0.053 RESID 27 (A): N 117.474 117.474 120.136 -2.662 RESID 27 (A): HA 4.329 4.329 4.355 -0.026 RESID 27 (A): C 178.755 178.755 176.563 2.192 RESID 27 (A): CA 50.966 50.966 51.367 -0.401 RESID 27 (A): CB 22.735 22.735 19.965 2.770 RESID 27 (A): H 6.235 6.235 7.862 -1.627 RESID 28 (T): N 119.624 119.624 112.992 6.632 RESID 28 (T): HA 3.907 3.907 4.176 -0.269 RESID 28 (T): C 174.360 174.360 174.511 -0.151 RESID 28 (T): CA 65.865 65.865 63.647 2.218 RESID 28 (T): CB 69.336 69.336 68.987 0.349 RESID 28 (T): H 10.381 10.381 8.189 2.192 RESID 29 (W): N 115.983 115.983 120.718 -4.735 RESID 29 (W): HA 4.590 4.590 5.100 -0.510 RESID 29 (W): CA 53.924 53.924 55.115 -1.191 RESID 29 (W): CB 29.460 29.460 27.762 1.698 RESID 29 (W): H 6.472 6.472 6.899 -0.427 RESID 30 (C): HA 3.857 3.857 4.953 -1.096 RESID 30 (C): CA 58.536 58.536 57.687 0.849 RESID 30 (C): CB 37.005 37.005 30.874 6.131 RESID 31 (G): CA 48.989 48.989 46.654 2.335 RESID 32 (P): HA 4.398 4.398 4.233 0.165 RESID 32 (P): C 177.189 177.189 178.293 -1.104 RESID 32 (P): CA 65.366 65.366 65.111 0.255 RESID 32 (P): CB 32.289 32.289 31.158 1.131 RESID 33 (C): N 111.468 111.468 112.696 -1.228 RESID 33 (C): HA 4.223 4.223 3.628 0.595 RESID 33 (C): CA 65.801 65.801 61.195 4.606 RESID 33 (C): CB 34.949 34.949 25.913 9.037 RESID 33 (C): H 7.991 7.991 8.478 -0.487 RESID 34 (K): HA 3.968 3.968 3.904 0.064 RESID 34 (K): C 178.052 178.052 178.066 -0.014 RESID 34 (K): CA 59.661 59.661 58.879 0.782 RESID 34 (K): CB 32.513 32.513 32.254 0.259 RESID 35 (M): N 117.236 117.236 115.253 1.983 RESID 35 (M): HA 4.194 4.194 4.326 -0.132 RESID 35 (M): C 177.451 177.451 178.305 -0.854 RESID 35 (M): CA 57.938 57.938 58.132 -0.194 RESID 35 (M): CB 32.628 32.628 33.438 -0.810 RESID 35 (M): H 7.326 7.326 7.484 -0.158 RESID 36 (I): N 113.758 113.758 119.688 -5.930 RESID 36 (I): HA 4.345 4.345 3.846 0.499 RESID 36 (I): C 176.183 176.183 176.486 -0.303 RESID 36 (I): CA 60.656 60.656 62.789 -2.133 RESID 36 (I): CB 39.657 39.657 37.361 2.296 RESID 36 (I): H 7.315 7.315 8.053 -0.738 RESID 37 (A): N 126.738 126.738 125.169 1.569 RESID 37 (A): HA 4.095 4.095 4.342 -0.247 RESID 37 (A): CA 57.562 57.562 56.020 1.542 RESID 37 (A): CB 15.912 15.912 16.386 -0.474 RESID 37 (A): H 7.447 7.447 7.800 -0.353 RESID 38 (P): HA 4.270 4.270 4.260 0.010 RESID 38 (P): C 178.922 178.922 178.502 0.420 RESID 38 (P): CA 65.743 65.743 65.375 0.368 RESID 38 (P): CB 31.224 31.224 31.304 -0.080 RESID 39 (M): N 118.310 118.310 118.264 0.046 RESID 39 (M): HA 3.859 3.859 3.953 -0.094 RESID 39 (M): C 174.441 174.441 178.462 -4.021 RESID 39 (M): CA 58.390 58.390 57.600 0.790 RESID 39 (M): CB 31.394 31.394 31.203 0.191 RESID 39 (M): H 7.063 7.063 7.200 -0.137 RESID 40 (I): N 119.013 119.013 119.421 -0.408 RESID 40 (I): HA 3.595 3.595 3.496 0.099 RESID 40 (I): C 177.267 177.267 177.434 -0.167 RESID 40 (I): CA 64.393 64.393 64.737 -0.344 RESID 40 (I): CB 36.259 36.259 37.304 -1.046 RESID 40 (I): H 7.752 7.752 8.816 -1.064 RESID 41 (E): N 119.530 119.530 120.034 -0.504 RESID 41 (E): HA 3.572 3.572 3.857 -0.285 RESID 41 (E): C 179.597 179.597 179.120 0.477 RESID 41 (E): CA 59.878 59.878 59.196 0.682 RESID 41 (E): CB 29.900 29.900 29.110 0.790 RESID 41 (E): H 7.442 7.442 7.548 -0.106 RESID 42 (K): N 122.053 122.053 120.526 1.527 RESID 42 (K): HA 3.932 3.932 4.096 -0.164 RESID 42 (K): C 179.390 179.390 179.065 0.325 RESID 42 (K): CA 59.532 59.532 59.558 -0.026 RESID 42 (K): CB 31.281 31.281 32.224 -0.943 RESID 42 (K): H 7.428 7.428 7.620 -0.192 RESID 43 (F): N 120.250 120.250 118.821 1.429 RESID 43 (F): HA 4.639 4.639 4.733 -0.094 RESID 43 (F): C 177.337 177.337 177.996 -0.659 RESID 43 (F): CA 59.331 59.331 59.286 0.045 RESID 43 (F): CB 37.737 37.737 38.295 -0.558 RESID 43 (F): H 8.337 8.337 8.401 -0.064 RESID 44 (S): N 117.203 117.203 114.303 2.900 RESID 44 (S): HA 2.967 2.967 4.433 -1.466 RESID 44 (S): C 174.934 174.934 176.535 -1.601 RESID 44 (S): CA 61.159 61.159 60.718 0.441 RESID 44 (S): CB 62.353 62.353 63.264 -0.911 RESID 44 (S): H 7.754 7.754 8.179 -0.425 RESID 45 (E): N 121.664 121.664 121.743 -0.079 RESID 45 (E): HA 4.049 4.049 4.336 -0.287 RESID 45 (E): C 177.360 177.360 177.357 0.003 RESID 45 (E): CA 57.739 57.739 57.993 -0.254 RESID 45 (E): CB 30.191 30.191 29.840 0.351 RESID 45 (E): H 6.884 6.884 7.976 -1.092 RESID 46 (Q): N 118.766 118.766 115.953 2.813 RESID 46 (Q): HA 3.948 3.948 4.474 -0.526 RESID 46 (Q): C 177.431 177.431 175.745 1.686 RESID 46 (Q): CA 58.372 58.372 54.914 3.458 RESID 46 (Q): CB 30.160 30.160 28.724 1.437 RESID 46 (Q): H 7.551 7.551 7.520 0.031 RESID 47 (Y): N 117.012 117.012 121.782 -4.770 RESID 47 (Y): HA 4.971 4.971 4.550 0.421 RESID 47 (Y): CA 56.523 56.523 55.943 0.580 RESID 47 (Y): CB 38.479 38.479 38.247 0.232 RESID 47 (Y): H 7.426 7.426 7.387 0.039 RESID 48 (P): HA 4.388 4.388 4.430 -0.042 RESID 48 (P): C 176.927 176.927 177.462 -0.535 RESID 48 (P): CA 65.425 65.425 63.852 1.573 RESID 48 (P): CB 32.619 32.619 32.214 0.405 RESID 49 (Q): N 120.194 120.194 118.104 2.090 RESID 49 (Q): HA 4.369 4.369 4.297 0.072 RESID 49 (Q): C 174.438 174.438 174.862 -0.424 RESID 49 (Q): CA 56.832 56.832 55.844 0.988 RESID 49 (Q): CB 28.164 28.164 28.946 -0.782 RESID 49 (Q): H 9.624 9.624 8.558 1.066 RESID 50 (A): N 128.180 128.180 120.267 7.913 RESID 50 (A): HA 5.048 5.048 4.358 0.690 RESID 50 (A): C 174.685 174.685 176.057 -1.372 RESID 50 (A): CA 50.518 50.518 50.575 -0.057 RESID 50 (A): CB 22.754 22.754 20.847 1.907 RESID 50 (A): H 8.179 8.179 7.357 0.822 RESID 51 (D): N 121.032 121.032 120.099 0.933 RESID 51 (D): HA 5.102 5.102 4.836 0.266 RESID 51 (D): C 174.171 174.171 174.310 -0.139 RESID 51 (D): CA 53.515 53.515 53.776 -0.261 RESID 51 (D): CB 44.782 44.782 43.759 1.023 RESID 51 (D): H 8.435 8.435 8.369 0.066 RESID 52 (F): N 121.696 121.696 123.250 -1.554 RESID 52 (F): HA 5.172 5.172 4.607 0.565 RESID 52 (F): C 174.110 174.110 173.478 0.632 RESID 52 (F): CA 57.189 57.189 55.039 2.150 RESID 52 (F): CB 42.291 42.291 40.275 2.016 RESID 52 (F): H 8.983 8.983 8.618 0.365 RESID 53 (Y): N 122.042 122.042 123.744 -1.702 RESID 53 (Y): HA 5.495 5.495 5.020 0.475 RESID 53 (Y): C 174.002 174.002 174.945 -0.943 RESID 53 (Y): CA 56.214 56.214 55.450 0.764 RESID 53 (Y): CB 46.407 46.407 41.815 4.592 RESID 53 (Y): H 9.362 9.362 9.177 0.185 RESID 54 (K): N 116.808 116.808 121.865 -5.057 RESID 54 (K): HA 5.505 5.505 4.673 0.832 RESID 54 (K): C 172.792 172.792 174.695 -1.903 RESID 54 (K): CA 53.943 53.943 54.515 -0.572 RESID 54 (K): CB 36.950 36.950 33.531 3.419 RESID 54 (K): H 8.463 8.463 8.735 -0.272 RESID 55 (L): N 123.826 123.826 122.863 0.963 RESID 55 (L): HA 4.472 4.472 4.521 -0.049 RESID 55 (L): C 171.652 171.652 175.617 -3.965 RESID 55 (L): CA 55.906 55.906 53.150 2.756 RESID 55 (L): CB 46.528 46.528 43.940 2.588 RESID 55 (L): H 8.688 8.688 8.861 -0.173 RESID 56 (D): N 127.169 127.169 119.053 8.116 RESID 56 (D): HA 4.130 4.130 4.734 -0.604 RESID 56 (D): C 177.692 177.692 175.949 1.743 RESID 56 (D): CA 54.074 54.074 53.143 0.931 RESID 56 (D): CB 41.388 41.388 42.113 -0.725 RESID 56 (D): H 8.595 8.595 8.392 0.203 RESID 57 (V): N 123.562 123.562 124.019 -0.457 RESID 57 (V): HA 3.491 3.491 3.859 -0.368 RESID 57 (V): C 175.413 175.413 176.208 -0.795 RESID 57 (V): CA 65.095 65.095 64.774 0.321 RESID 57 (V): CB 31.658 31.658 31.806 -0.148 RESID 57 (V): H 8.712 8.712 8.881 -0.169 RESID 58 (D): N 120.070 120.070 119.482 0.588 RESID 58 (D): HA 4.827 4.827 4.486 0.341 RESID 58 (D): C 177.131 177.131 178.258 -1.127 RESID 58 (D): CA 57.693 57.693 57.171 0.522 RESID 58 (D): CB 40.827 40.827 41.276 -0.449 RESID 58 (D): H 8.670 8.670 8.328 0.342 RESID 59 (E): N 120.889 120.889 118.295 2.594 RESID 59 (E): HA 4.358 4.358 4.298 0.060 RESID 59 (E): C 176.606 176.606 178.403 -1.797 RESID 59 (E): CA 57.881 57.881 57.750 0.131 RESID 59 (E): CB 32.138 32.138 30.554 1.584 RESID 59 (E): H 7.616 7.616 8.598 -0.982 RESID 60 (L): N 122.457 122.457 120.832 1.625 RESID 60 (L): HA 4.916 4.916 4.685 0.231 RESID 60 (L): C 176.538 176.538 176.889 -0.351 RESID 60 (L): CA 52.864 52.864 53.060 -0.196 RESID 60 (L): CB 42.270 42.270 38.914 3.356 RESID 60 (L): H 7.690 7.690 8.435 -0.745 RESID 61 (G): N 112.065 112.065 109.592 2.473 RESID 61 (G): C 175.917 175.917 175.342 0.575 RESID 61 (G): CA 48.760 48.760 46.920 1.840 RESID 61 (G): H 8.267 8.267 7.728 0.539 RESID 62 (D): N 120.904 120.904 120.592 0.312 RESID 62 (D): HA 4.302 4.302 4.355 -0.053 RESID 62 (D): C 178.355 178.355 178.020 0.335 RESID 62 (D): CA 57.045 57.045 57.065 -0.020 RESID 62 (D): CB 39.646 39.646 40.567 -0.921 RESID 62 (D): H 9.155 9.155 8.229 0.926 RESID 63 (V): N 121.465 121.465 118.738 2.727 RESID 63 (V): HA 3.310 3.310 3.627 -0.317 RESID 63 (V): C 178.724 178.724 176.839 1.885 RESID 63 (V): CA 65.878 65.878 65.252 0.626 RESID 63 (V): CB 31.718 31.718 31.611 0.107 RESID 63 (V): H 7.263 7.263 7.933 -0.670 RESID 64 (A): N 123.341 123.341 121.335 2.006 RESID 64 (A): HA 3.774 3.774 3.086 0.688 RESID 64 (A): C 177.984 177.984 179.437 -1.453 RESID 64 (A): CA 56.326 56.326 54.748 1.578 RESID 64 (A): CB 18.296 18.296 17.627 0.669 RESID 64 (A): H 7.248 7.248 7.372 -0.124 RESID 65 (Q): N 118.749 118.749 116.324 2.425 RESID 65 (Q): HA 4.013 4.013 4.092 -0.079 RESID 65 (Q): CA 59.524 59.524 57.862 1.662 RESID 65 (Q): CB 28.802 28.802 28.102 0.699 RESID 65 (Q): H 8.276 8.276 7.869 0.407 RESID 66 (K): N 120.950 120.950 120.847 0.103 RESID 66 (K): HA 4.033 4.033 4.113 -0.080 RESID 66 (K): C 176.439 176.439 178.109 -1.670 RESID 66 (K): CA 59.276 59.276 59.102 0.174 RESID 66 (K): CB 32.706 32.706 32.256 0.450 RESID 66 (K): H 7.984 7.984 7.952 0.032 RESID 67 (N): N 115.512 115.512 115.427 0.085 RESID 67 (N): HA 4.698 4.698 5.049 -0.351 RESID 67 (N): C 171.075 171.075 173.880 -2.805 RESID 67 (N): CA 54.555 54.555 53.407 1.148 RESID 67 (N): CB 40.572 40.572 39.078 1.494 RESID 67 (N): H 7.052 7.052 7.614 -0.562 RESID 68 (E): N 115.540 115.540 115.566 -0.026 RESID 68 (E): HA 3.724 3.724 3.902 -0.178 RESID 68 (E): C 175.135 175.135 175.008 0.127 RESID 68 (E): CA 57.472 57.472 56.871 0.601 RESID 68 (E): CB 27.320 27.320 27.505 -0.185 RESID 68 (E): H 7.708 7.708 7.514 0.194 RESID 69 (V): N 121.037 121.037 120.028 1.009 RESID 69 (V): HA 3.891 3.891 3.999 -0.108 RESID 69 (V): C 174.845 174.845 176.037 -1.192 RESID 69 (V): CA 63.315 63.315 63.074 0.241 RESID 69 (V): CB 31.259 31.259 30.500 0.759 RESID 69 (V): H 7.786 7.786 8.278 -0.492 RESID 70 (S): N 123.071 123.071 121.753 1.318 RESID 70 (S): HA 4.453 4.453 4.572 -0.119 RESID 70 (S): C 172.450 172.450 174.098 -1.648 RESID 70 (S): CA 58.194 58.194 57.796 0.398 RESID 70 (S): CB 65.148 65.148 64.312 0.836 RESID 70 (S): H 8.556 8.556 8.393 0.163 RESID 71 (A): N 127.000 127.000 125.699 1.301 RESID 71 (A): HA 4.554 4.554 4.702 -0.148 RESID 71 (A): C 175.018 175.018 174.927 0.091 RESID 71 (A): CA 51.898 51.898 52.305 -0.407 RESID 71 (A): CB 21.560 21.560 21.391 0.169 RESID 71 (A): H 7.884 7.884 8.013 -0.129 RESID 72 (M): N 120.240 120.240 121.009 -0.769 RESID 72 (M): HA 4.827 4.827 5.228 -0.401 RESID 72 (M): CA 57.888 57.888 51.696 6.192 RESID 72 (M): CB 36.102 36.102 33.315 2.788 RESID 72 (M): H 8.664 8.664 8.286 0.378 RESID 73 (P): HA 4.988 4.988 4.870 0.118 RESID 73 (P): C 175.162 175.162 176.081 -0.919 RESID 73 (P): CA 64.042 64.042 62.265 1.777 RESID 73 (P): CB 35.151 35.151 33.655 1.496 RESID 74 (T): N 114.942 114.942 114.753 0.189 RESID 74 (T): HA 4.995 4.995 4.762 0.233 RESID 74 (T): C 170.891 170.891 173.299 -2.408 RESID 74 (T): CA 63.926 63.926 62.087 1.839 RESID 74 (T): CB 73.856 73.856 71.174 2.682 RESID 74 (T): H 7.490 7.490 8.359 -0.869 RESID 75 (L): N 132.149 132.149 129.538 2.611 RESID 75 (L): HA 5.493 5.493 4.984 0.509 RESID 75 (L): C 174.331 174.331 174.659 -0.328 RESID 75 (L): CA 53.852 53.852 53.776 0.076 RESID 75 (L): CB 45.160 45.160 42.305 2.855 RESID 75 (L): H 9.427 9.427 9.239 0.188 RESID 76 (L): N 124.814 124.814 125.630 -0.816 RESID 76 (L): HA 4.932 4.932 4.926 0.006 RESID 76 (L): C 173.732 173.732 175.654 -1.922 RESID 76 (L): CA 54.032 54.032 52.941 1.091 RESID 76 (L): CB 46.726 46.726 42.624 4.102 RESID 76 (L): H 9.240 9.240 8.426 0.814 RESID 77 (L): N 123.770 123.770 120.728 3.042 RESID 77 (L): HA 5.251 5.251 4.956 0.295 RESID 77 (L): C 174.442 174.442 176.035 -1.593 RESID 77 (L): CA 55.087 55.087 54.137 0.950 RESID 77 (L): CB 43.250 43.250 41.584 1.666 RESID 77 (L): H 8.175 8.175 7.965 0.210 RESID 78 (F): N 122.975 122.975 124.304 -1.329 RESID 78 (F): HA 5.397 5.397 4.879 0.518 RESID 78 (F): C 173.920 173.920 175.041 -1.121 RESID 78 (F): CA 56.867 56.867 57.452 -0.584 RESID 78 (F): CB 44.858 44.858 43.124 1.734 RESID 78 (F): H 9.742 9.742 9.343 0.399 RESID 79 (K): N 118.164 118.164 120.769 -2.605 RESID 79 (K): HA 4.817 4.817 4.874 -0.057 RESID 79 (K): C 177.194 177.194 175.965 1.229 RESID 79 (K): CA 57.980 57.980 55.825 2.155 RESID 79 (K): CB 37.031 37.031 34.908 2.123 RESID 79 (K): H 8.745 8.745 8.695 0.050 RESID 80 (N): N 126.660 126.660 124.678 1.982 RESID 80 (N): HA 4.291 4.291 4.518 -0.227 RESID 80 (N): C 174.868 174.868 174.990 -0.122 RESID 80 (N): CA 54.925 54.925 54.810 0.115 RESID 80 (N): CB 38.055 38.055 37.257 0.798 RESID 80 (N): H 8.893 8.893 9.525 -0.632 RESID 81 (G): N 103.991 103.991 103.529 0.462 RESID 81 (G): C 172.724 172.724 174.644 -1.920 RESID 81 (G): CA 46.145 46.145 46.386 -0.241 RESID 81 (G): H 8.639 8.639 8.808 -0.169 RESID 82 (K): N 120.266 120.266 120.045 0.221 RESID 82 (K): HA 4.937 4.937 4.722 0.215 RESID 82 (K): C 174.364 174.364 176.627 -2.263 RESID 82 (K): CA 55.602 55.602 56.742 -1.140 RESID 82 (K): CB 35.830 35.830 34.123 1.707 RESID 82 (K): H 7.576 7.576 8.298 -0.722 RESID 83 (E): N 126.445 126.445 115.023 11.422 RESID 83 (E): HA 3.867 3.867 4.187 -0.320 RESID 83 (E): C 176.728 176.728 174.181 2.547 RESID 83 (E): CA 57.345 57.345 56.351 0.994 RESID 83 (E): CB 30.927 30.927 30.201 0.726 RESID 83 (E): H 8.819 8.819 7.981 0.838 RESID 84 (V): N 123.147 123.147 117.950 5.197 RESID 84 (V): HA 4.417 4.417 4.234 0.183 RESID 84 (V): C 175.128 175.128 173.759 1.369 RESID 84 (V): CA 61.453 61.453 62.115 -0.662 RESID 84 (V): CB 33.692 33.692 35.031 -1.339 RESID 84 (V): H 9.258 9.258 8.188 1.070 RESID 85 (A): N 122.281 122.281 120.443 1.838 RESID 85 (A): HA 4.414 4.414 4.637 -0.223 RESID 85 (A): C 173.291 173.291 174.366 -1.075 RESID 85 (A): CA 53.133 53.133 51.666 1.467 RESID 85 (A): CB 22.544 22.544 21.256 1.288 RESID 85 (A): H 7.573 7.573 7.585 -0.012 RESID 86 (K): N 120.704 120.704 120.978 -0.274 RESID 86 (K): HA 4.933 4.933 4.752 0.181 RESID 86 (K): C 174.506 174.506 174.500 0.006 RESID 86 (K): CA 55.860 55.860 55.918 -0.058 RESID 86 (K): CB 35.979 35.979 35.185 0.794 RESID 86 (K): H 8.014 8.014 8.352 -0.338 RESID 87 (V): N 126.817 126.817 126.902 -0.085 RESID 87 (V): HA 4.276 4.276 4.478 -0.202 RESID 87 (V): C 174.002 174.002 174.191 -0.189 RESID 87 (V): CA 62.070 62.070 60.041 2.029 RESID 87 (V): CB 34.958 34.958 34.678 0.280 RESID 87 (V): H 9.186 9.186 9.258 -0.072 RESID 88 (V): N 129.683 129.683 125.786 3.897 RESID 88 (V): HA 4.446 4.446 4.393 0.053 RESID 88 (V): C 175.594 175.594 175.434 0.160 RESID 88 (V): CA 62.462 62.462 61.580 0.882 RESID 88 (V): CB 33.275 33.275 31.435 1.840 RESID 88 (V): H 9.026 9.026 8.569 0.457 RESID 89 (G): N 114.918 114.918 112.978 1.940 RESID 89 (G): CA 44.014 44.014 45.476 -1.462 RESID 89 (G): H 8.298 8.298 7.633 0.665 RESID 90 (A): HA 4.227 4.227 4.230 -0.003 RESID 90 (A): C 174.279 174.279 176.754 -2.475 RESID 90 (A): CA 50.915 50.915 52.123 -1.208 RESID 90 (A): CB 18.480 18.480 17.807 0.673 RESID 91 (N): N 121.022 121.022 121.703 -0.681 RESID 91 (N): HA 5.114 5.114 5.051 0.063 RESID 91 (N): CA 50.500 50.500 50.490 0.010 RESID 91 (N): CB 39.514 39.514 38.736 0.778 RESID 91 (N): H 7.360 7.360 7.997 -0.637 RESID 92 (P): HA 4.116 4.116 4.416 -0.300 RESID 92 (P): CA 63.392 63.392 64.625 -1.233 RESID 93 (A): HA 4.074 4.074 4.401 -0.327 RESID 93 (A): C 179.673 179.673 179.077 0.596 RESID 93 (A): CA 55.353 55.353 53.818 1.535 RESID 93 (A): CB 18.455 18.455 18.485 -0.031 RESID 94 (A): N 121.514 121.514 120.690 0.824 RESID 94 (A): HA 4.064 4.064 4.208 -0.144 RESID 94 (A): C 180.373 180.373 179.107 1.266 RESID 94 (A): CA 55.418 55.418 53.992 1.426 RESID 94 (A): CB 19.268 19.268 18.361 0.907 RESID 94 (A): H 7.228 7.228 8.116 -0.888 RESID 95 (I): N 120.330 120.330 119.711 0.619 RESID 95 (I): HA 3.358 3.358 3.810 -0.452 RESID 95 (I): C 175.639 175.639 176.898 -1.259 RESID 95 (I): CA 66.564 66.564 63.129 3.435 RESID 95 (I): CB 38.854 38.854 38.283 0.571 RESID 95 (I): H 7.738 7.738 7.754 -0.016 RESID 96 (K): N 119.846 119.846 118.488 1.358 RESID 96 (K): HA 3.144 3.144 3.880 -0.736 RESID 96 (K): C 177.288 177.288 179.249 -1.961 RESID 96 (K): CA 60.420 60.420 59.067 1.353 RESID 96 (K): CB 32.612 32.612 31.305 1.307 RESID 96 (K): H 8.087 8.087 7.798 0.289 RESID 97 (Q): N 116.484 116.484 119.569 -3.085 RESID 97 (Q): HA 3.848 3.848 4.078 -0.230 RESID 97 (Q): C 177.461 177.461 178.103 -0.642 RESID 97 (Q): CA 59.069 59.069 58.971 0.098 RESID 97 (Q): CB 28.799 28.799 28.396 0.403 RESID 97 (Q): H 7.700 7.700 7.735 -0.035 RESID 98 (A): N 121.852 121.852 121.321 0.531 RESID 98 (A): HA 3.921 3.921 4.147 -0.226 RESID 98 (A): C 174.452 174.452 179.854 -5.402 RESID 98 (A): CA 55.207 55.207 54.648 0.559 RESID 98 (A): CB 18.356 18.356 18.650 -0.294 RESID 98 (A): H 7.456 7.456 7.598 -0.142 RESID 99 (I): N 118.810 118.810 118.573 0.237 RESID 99 (I): HA 3.037 3.037 3.860 -0.823 RESID 99 (I): C 176.476 176.476 177.113 -0.637 RESID 99 (I): CA 65.925 65.925 63.159 2.766 RESID 99 (I): CB 38.622 38.622 37.259 1.363 RESID 99 (I): H 7.692 7.692 8.590 -0.898 RESID 100 (A): N 120.478 120.478 120.712 -0.234 RESID 100 (A): HA 3.713 3.713 4.148 -0.435 RESID 100 (A): C 179.910 179.910 178.391 1.519 RESID 100 (A): CA 55.491 55.491 53.602 1.889 RESID 100 (A): CB 18.656 18.656 19.477 -0.821 RESID 100 (A): H 8.164 8.164 7.890 0.274 RESID 101 (A): N 116.616 116.616 120.977 -4.361 RESID 101 (A): HA 4.084 4.084 4.052 0.032 RESID 101 (A): C 177.705 177.705 178.640 -0.935 RESID 101 (A): CA 54.113 54.113 54.197 -0.084 RESID 101 (A): CB 19.576 19.576 19.335 0.241 RESID 101 (A): H 7.649 7.649 7.898 -0.249 RESID 102 (N): N 114.293 114.293 115.928 -1.635 RESID 102 (N): HA 4.753 4.753 4.736 0.017 RESID 102 (N): C 172.210 172.210 175.904 -3.694 RESID 102 (N): CA 54.809 54.809 52.959 1.850 RESID 102 (N): CB 43.388 43.388 39.703 3.686 RESID 102 (N): H 7.110 7.110 8.064 -0.954 N HA C CA CB H RESID 3 (T): 4.790 -0.380 -0.424 1.481 0.231 -0.510 RESID 4 (Q): 5.522 0.084 1.456 0.888 0.012 0.641 RESID 5 (F): 1.991 0.439 -0.904 1.929 0.177 0.045 RESID 6 (K): 3.912 0.200 0.591 0.249 0.830 1.341 RESID 7 (T): -0.034 0.047 -1.300 -0.034 0.796 0.046 RESID 8 (A): -0.167 -0.417 -0.774 0.235 0.793 0.085 RESID 9 (S): -0.437 0.046 -0.110 -0.361 0.839 -0.427 RESID 10 (E): 1.791 0.089 0.016 0.678 2.714 0.126 RESID 11 (F): 1.009 -0.911 0.011 0.176 -1.036 -0.874 RESID 12 (D): -0.584 -0.008 -0.495 -0.238 0.625 -1.250 RESID 13 (S): -2.207 -0.117 0.634 0.262 0.550 -0.091 RESID 14 (A): 1.946 -0.451 0.028 0.440 0.163 0.575 RESID 15 (I): -6.947 -0.070 -1.607 -0.079 1.171 -0.881 RESID 16 (A): 1.995 -0.250 -1.298 -0.320 0.515 -0.817 RESID 17 (Q): -2.122 -0.046 -0.877 1.198 4.627 -0.377 RESID 18 (D): 3.815 0.322 -0.506 ----- -1.701 -0.155 RESID 19 (K): 3.906 -0.230 -2.178 1.207 -0.292 0.541 RESID 20 (L): -1.943 0.322 -1.574 2.081 1.066 -0.100 RESID 21 (V): 1.540 -0.160 -0.941 1.019 0.848 0.309 RESID 22 (V): 1.477 -0.941 0.270 1.586 -0.205 0.344 RESID 23 (V): -4.819 -0.746 0.092 1.385 -0.975 1.082 RESID 24 (A): 5.188 -0.522 -1.361 2.435 -2.417 0.851 RESID 25 (F): 2.331 0.223 -0.546 -0.378 0.610 1.078 RESID 26 (Y): -0.775 0.446 -3.878 -0.537 0.132 -0.053 RESID 27 (A): -2.662 -0.026 2.192 -0.401 2.770 -1.627 RESID 28 (T): 6.632 -0.269 -0.151 2.218 0.349 2.192 RESID 29 (W): -4.735 -0.510 ----- -1.191 1.698 -0.427 RESID 30 (C): ----- -1.096 ----- 0.849 6.131 ----- RESID 31 (G): ----- ----- ----- 2.335 ----- ----- RESID 32 (P): ----- 0.165 -1.104 0.255 1.131 ----- RESID 33 (C): -1.228 0.595 ----- 4.606 9.037 -0.487 RESID 34 (K): ----- 0.064 -0.014 0.782 0.259 ----- RESID 35 (M): 1.983 -0.132 -0.854 -0.194 -0.810 -0.158 RESID 36 (I): -5.930 0.499 -0.303 -2.133 2.296 -0.738 RESID 37 (A): 1.569 -0.247 ----- 1.542 -0.474 -0.353 RESID 38 (P): ----- 0.010 0.420 0.368 -0.080 ----- RESID 39 (M): 0.046 -0.094 -4.021 0.790 0.191 -0.137 RESID 40 (I): -0.408 0.099 -0.167 -0.344 -1.046 -1.064 RESID 41 (E): -0.504 -0.285 0.477 0.682 0.790 -0.106 RESID 42 (K): 1.527 -0.164 0.325 -0.026 -0.943 -0.192 RESID 43 (F): 1.429 -0.094 -0.659 0.045 -0.558 -0.064 RESID 44 (S): 2.900 -1.466 -1.601 0.441 -0.911 -0.425 RESID 45 (E): -0.079 -0.287 0.003 -0.254 0.351 -1.092 RESID 46 (Q): 2.813 -0.526 1.686 3.458 1.437 0.031 RESID 47 (Y): -4.770 0.421 ----- 0.580 0.232 0.039 RESID 48 (P): ----- -0.042 -0.535 1.573 0.405 ----- RESID 49 (Q): 2.090 0.072 -0.424 0.988 -0.782 1.066 RESID 50 (A): 7.913 0.690 -1.372 -0.057 1.907 0.822 RESID 51 (D): 0.933 0.266 -0.139 -0.261 1.023 0.066 RESID 52 (F): -1.554 0.565 0.632 2.150 2.016 0.365 RESID 53 (Y): -1.702 0.475 -0.943 0.764 4.592 0.185 RESID 54 (K): -5.057 0.832 -1.903 -0.572 3.419 -0.272 RESID 55 (L): 0.963 -0.049 -3.965 2.756 2.588 -0.173 RESID 56 (D): 8.116 -0.604 1.743 0.931 -0.725 0.203 RESID 57 (V): -0.457 -0.368 -0.795 0.321 -0.148 -0.169 RESID 58 (D): 0.588 0.341 -1.127 0.522 -0.449 0.342 RESID 59 (E): 2.594 0.060 -1.797 0.131 1.584 -0.982 RESID 60 (L): 1.625 0.231 -0.351 -0.196 3.356 -0.745 RESID 61 (G): 2.473 ----- 0.575 1.840 ----- 0.539 RESID 62 (D): 0.312 -0.053 0.335 -0.020 -0.921 0.926 RESID 63 (V): 2.727 -0.317 1.885 0.626 0.107 -0.670 RESID 64 (A): 2.006 0.688 -1.453 1.578 0.669 -0.124 RESID 65 (Q): 2.425 -0.079 ----- 1.662 0.699 0.407 RESID 66 (K): 0.103 -0.080 -1.670 0.174 0.450 0.032 RESID 67 (N): 0.085 -0.351 -2.805 1.148 1.494 -0.562 RESID 68 (E): -0.026 -0.178 0.127 0.601 -0.185 0.194 RESID 69 (V): 1.009 -0.108 -1.192 0.241 0.759 -0.492 RESID 70 (S): 1.318 -0.119 -1.648 0.398 0.836 0.163 RESID 71 (A): 1.301 -0.148 0.091 -0.407 0.169 -0.129 RESID 72 (M): -0.769 -0.401 ----- 6.192 2.788 0.378 RESID 73 (P): ----- 0.118 -0.919 1.777 1.496 ----- RESID 74 (T): 0.189 0.233 -2.408 1.839 2.682 -0.869 RESID 75 (L): 2.611 0.509 -0.328 0.076 2.855 0.188 RESID 76 (L): -0.816 0.006 -1.922 1.091 4.102 0.814 RESID 77 (L): 3.042 0.295 -1.593 0.950 1.666 0.210 RESID 78 (F): -1.329 0.518 -1.121 -0.584 1.734 0.399 RESID 79 (K): -2.605 -0.057 1.229 2.155 2.123 0.050 RESID 80 (N): 1.982 -0.227 -0.122 0.115 0.798 -0.632 RESID 81 (G): 0.462 ----- -1.920 -0.241 ----- -0.169 RESID 82 (K): 0.221 0.215 -2.263 -1.140 1.707 -0.722 RESID 83 (E): 11.422 -0.320 2.547 0.994 0.726 0.838 RESID 84 (V): 5.197 0.183 1.369 -0.662 -1.339 1.070 RESID 85 (A): 1.838 -0.223 -1.075 1.467 1.288 -0.012 RESID 86 (K): -0.274 0.181 0.006 -0.058 0.794 -0.338 RESID 87 (V): -0.085 -0.202 -0.189 2.029 0.280 -0.072 RESID 88 (V): 3.897 0.053 0.160 0.882 1.840 0.457 RESID 89 (G): 1.940 ----- ----- -1.462 ----- 0.665 RESID 90 (A): ----- -0.003 -2.475 -1.208 0.673 ----- RESID 91 (N): -0.681 0.063 ----- 0.010 0.778 -0.637 RESID 92 (P): ----- -0.300 ----- -1.233 ----- ----- RESID 93 (A): ----- -0.327 0.596 1.535 -0.031 ----- RESID 94 (A): 0.824 -0.144 1.266 1.426 0.907 -0.888 RESID 95 (I): 0.619 -0.452 -1.259 3.435 0.571 -0.016 RESID 96 (K): 1.358 -0.736 -1.961 1.353 1.307 0.289 RESID 97 (Q): -3.085 -0.230 -0.642 0.098 0.403 -0.035 RESID 98 (A): 0.531 -0.226 -5.402 0.559 -0.294 -0.142 RESID 99 (I): 0.237 -0.823 -0.637 2.766 1.363 -0.898 RESID 100 (A): -0.234 -0.435 1.519 1.889 -0.821 0.274 RESID 101 (A): -4.361 0.032 -0.935 -0.084 0.241 -0.249 RESID 102 (N): -1.635 0.017 -3.694 1.850 3.686 -0.954 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 91 Average Difference: -0.814 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 105 Average Difference: 0.061 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.548 ppm Count: 89 Average Difference: 0.656 +/- 1.410 ppm DATA CS_STAT_INFO CA RMS: 1.455 ppm Count: 100 Average Difference: -0.751 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.899 ppm Count: 96 Average Difference: -0.912 +/- 1.674 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 91 Average Difference: 0.033 +/- 0.635 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 123.798 2.184 RESID 2 (V): HA 4.054 4.054 4.438 -0.384 RESID 2 (V): CA 61.397 61.397 60.743 0.654 RESID 2 (V): CB 32.844 32.844 33.431 -0.587 RESID 2 (V): H 8.576 8.576 8.138 0.438 RESID 3 (T): N 126.926 126.926 122.237 4.689 RESID 3 (T): HA 4.120 4.120 4.539 -0.419 RESID 3 (T): C 172.671 172.671 173.328 -0.657 RESID 3 (T): CA 64.010 64.010 62.336 1.674 RESID 3 (T): CB 70.030 70.030 70.225 -0.195 RESID 3 (T): H 7.787 7.787 8.158 -0.371 RESID 4 (Q): N 128.743 128.743 122.205 6.538 RESID 4 (Q): HA 4.726 4.726 4.748 -0.022 RESID 4 (Q): C 176.254 176.254 174.811 1.443 RESID 4 (Q): CA 54.925 54.925 54.376 0.549 RESID 4 (Q): CB 30.039 30.039 30.363 -0.324 RESID 4 (Q): H 8.976 8.976 8.241 0.735 RESID 5 (F): N 127.295 127.295 121.470 5.825 RESID 5 (F): HA 4.793 4.793 4.690 0.103 RESID 5 (F): C 175.627 175.627 176.664 -1.037 RESID 5 (F): CA 59.080 59.080 55.777 3.303 RESID 5 (F): CB 41.083 41.083 41.479 -0.396 RESID 5 (F): H 8.434 8.434 8.443 -0.009 RESID 6 (K): N 120.464 120.464 117.429 3.035 RESID 6 (K): HA 4.623 4.623 4.512 0.111 RESID 6 (K): C 176.504 176.504 175.477 1.027 RESID 6 (K): CA 56.526 56.526 56.150 0.376 RESID 6 (K): CB 34.660 34.660 34.273 0.387 RESID 6 (K): H 9.821 9.821 8.560 1.261 RESID 7 (T): N 108.286 108.286 110.197 -1.911 RESID 7 (T): HA 4.738 4.738 4.642 0.096 RESID 7 (T): C 173.410 173.410 174.890 -1.480 RESID 7 (T): CA 59.287 59.287 60.351 -1.064 RESID 7 (T): CB 73.138 73.138 72.172 0.966 RESID 7 (T): H 7.467 7.467 7.456 0.011 RESID 8 (A): N 125.007 125.007 126.521 -1.514 RESID 8 (A): HA 3.705 3.705 4.118 -0.413 RESID 8 (A): C 178.859 178.859 179.940 -1.081 RESID 8 (A): CA 55.453 55.453 55.385 0.068 RESID 8 (A): CB 18.689 18.689 18.405 0.283 RESID 8 (A): H 9.038 9.038 8.874 0.164 RESID 9 (S): N 113.408 113.408 112.916 0.492 RESID 9 (S): HA 4.124 4.124 4.115 0.009 RESID 9 (S): C 176.575 176.575 176.525 0.050 RESID 9 (S): CA 61.528 61.528 61.408 0.120 RESID 9 (S): CB 62.703 62.703 62.625 0.078 RESID 9 (S): H 8.159 8.159 8.483 -0.324 RESID 10 (E): N 123.005 123.005 121.615 1.390 RESID 10 (E): HA 3.853 3.853 3.668 0.185 RESID 10 (E): C 178.294 178.294 178.234 0.060 RESID 10 (E): CA 59.266 59.266 58.843 0.423 RESID 10 (E): CB 31.536 31.536 28.929 2.607 RESID 10 (E): H 7.552 7.552 7.436 0.116 RESID 11 (F): N 121.633 121.633 119.718 1.915 RESID 11 (F): HA 2.864 2.864 3.794 -0.930 RESID 11 (F): C 176.786 176.786 176.880 -0.094 RESID 11 (F): CA 61.182 61.182 60.828 0.354 RESID 11 (F): CB 38.202 38.202 39.178 -0.976 RESID 11 (F): H 6.632 6.632 7.545 -0.913 RESID 12 (D): N 118.991 118.991 119.353 -0.362 RESID 12 (D): HA 3.841 3.841 3.736 0.105 RESID 12 (D): C 178.286 178.286 178.355 -0.069 RESID 12 (D): CA 57.547 57.547 57.569 -0.022 RESID 12 (D): CB 40.790 40.790 40.637 0.153 RESID 12 (D): H 7.687 7.687 8.521 -0.834 RESID 13 (S): N 112.966 112.966 115.450 -2.484 RESID 13 (S): HA 4.022 4.022 4.094 -0.072 RESID 13 (S): C 175.827 175.827 175.636 0.191 RESID 13 (S): CA 61.410 61.410 60.965 0.445 RESID 13 (S): CB 63.499 63.499 62.972 0.527 RESID 13 (S): H 7.563 7.563 7.886 -0.323 RESID 14 (A): N 124.823 124.823 124.032 0.791 RESID 14 (A): HA 4.025 4.025 3.955 0.070 RESID 14 (A): C 179.909 179.909 179.162 0.747 RESID 14 (A): CA 54.710 54.710 54.620 0.090 RESID 14 (A): CB 19.286 19.286 18.573 0.713 RESID 14 (A): H 7.671 7.671 7.182 0.489 RESID 15 (I): N 108.002 108.002 114.902 -6.900 RESID 15 (I): HA 3.721 3.721 3.732 -0.011 RESID 15 (I): C 175.512 175.512 176.920 -1.408 RESID 15 (I): CA 64.058 64.058 64.007 0.051 RESID 15 (I): CB 38.277 38.277 37.073 1.204 RESID 15 (I): H 7.195 7.195 7.907 -0.712 RESID 16 (A): N 123.051 123.051 120.519 2.532 RESID 16 (A): HA 4.013 4.013 4.261 -0.248 RESID 16 (A): C 176.636 176.636 177.993 -1.357 RESID 16 (A): CA 52.318 52.318 52.217 0.101 RESID 16 (A): CB 18.956 18.956 18.443 0.513 RESID 16 (A): H 6.623 6.623 7.440 -0.817 RESID 17 (Q): N 116.236 116.236 118.815 -2.579 RESID 17 (Q): HA 4.198 4.198 4.251 -0.053 RESID 17 (Q): C 174.965 174.965 174.939 0.026 RESID 17 (Q): CA 56.422 56.422 55.080 1.342 RESID 17 (Q): CB 34.338 34.338 29.475 4.863 RESID 17 (Q): H 7.140 7.140 7.565 -0.425 RESID 18 (D): N 123.905 123.905 119.025 4.880 RESID 18 (D): HA 4.998 4.998 4.836 0.162 RESID 18 (D): C 174.817 174.817 175.128 -0.311 RESID 18 (D): CB 39.414 39.414 40.637 -1.223 RESID 18 (D): H 8.651 8.651 8.646 0.005 RESID 19 (K): N 119.499 119.499 114.850 4.649 RESID 19 (K): HA 4.384 4.384 4.567 -0.183 RESID 19 (K): C 172.740 172.740 174.856 -2.116 RESID 19 (K): CA 55.163 55.163 53.732 1.431 RESID 19 (K): CB 34.721 34.721 35.682 -0.961 RESID 19 (K): H 7.950 7.950 7.300 0.650 RESID 20 (L): N 121.877 121.877 123.965 -2.088 RESID 20 (L): HA 4.972 4.972 4.948 0.024 RESID 20 (L): C 173.937 173.937 175.066 -1.129 RESID 20 (L): CA 57.132 57.132 54.223 2.909 RESID 20 (L): CB 42.012 42.012 41.872 0.140 RESID 20 (L): H 8.641 8.641 8.359 0.282 RESID 21 (V): N 129.812 129.812 129.247 0.565 RESID 21 (V): HA 4.439 4.439 4.679 -0.240 RESID 21 (V): C 173.493 173.493 174.708 -1.215 RESID 21 (V): CA 62.510 62.510 61.801 0.709 RESID 21 (V): CB 34.732 34.732 33.247 1.485 RESID 21 (V): H 9.263 9.263 9.208 0.055 RESID 22 (V): N 131.684 131.684 129.794 1.890 RESID 22 (V): HA 4.408 4.408 4.968 -0.560 RESID 22 (V): C 174.331 174.331 174.192 0.139 RESID 22 (V): CA 61.561 61.561 60.404 1.157 RESID 22 (V): CB 33.630 33.630 33.212 0.419 RESID 22 (V): H 9.006 9.006 8.941 0.065 RESID 23 (V): N 126.475 126.475 131.294 -4.819 RESID 23 (V): HA 4.422 4.422 5.223 -0.801 RESID 23 (V): C 174.342 174.342 174.291 0.051 RESID 23 (V): CA 61.672 61.672 60.247 1.425 RESID 23 (V): CB 34.042 34.042 34.321 -0.279 RESID 23 (V): H 9.551 9.551 8.740 0.811 RESID 24 (A): N 131.649 131.649 128.545 3.104 RESID 24 (A): HA 4.953 4.953 5.534 -0.581 RESID 24 (A): C 174.683 174.683 175.885 -1.202 RESID 24 (A): CA 51.712 51.712 49.432 2.280 RESID 24 (A): CB 20.149 20.149 23.110 -2.961 RESID 24 (A): H 8.991 8.991 8.734 0.257 RESID 25 (F): N 124.535 124.535 122.324 2.211 RESID 25 (F): HA 5.002 5.002 5.038 -0.036 RESID 25 (F): C 174.231 174.231 174.602 -0.371 RESID 25 (F): CA 58.196 58.196 58.178 0.018 RESID 25 (F): CB 40.231 40.231 39.636 0.595 RESID 25 (F): H 9.231 9.231 8.200 1.031 RESID 26 (Y): N 121.986 121.986 121.922 0.064 RESID 26 (Y): HA 5.112 5.112 4.767 0.345 RESID 26 (Y): C 170.727 170.727 174.849 -4.122 RESID 26 (Y): CA 55.240 55.240 55.533 -0.293 RESID 26 (Y): CB 43.023 43.023 42.833 0.190 RESID 26 (Y): H 8.869 8.869 8.538 0.331 RESID 27 (A): N 117.474 117.474 118.985 -1.511 RESID 27 (A): HA 4.329 4.329 4.570 -0.241 RESID 27 (A): C 178.755 178.755 176.319 2.436 RESID 27 (A): CA 50.966 50.966 51.333 -0.367 RESID 27 (A): CB 22.735 22.735 19.944 2.791 RESID 27 (A): H 6.235 6.235 8.284 -2.049 RESID 28 (T): N 119.624 119.624 112.985 6.639 RESID 28 (T): HA 3.907 3.907 4.073 -0.166 RESID 28 (T): C 174.360 174.360 175.142 -0.782 RESID 28 (T): CA 65.865 65.865 64.202 1.663 RESID 28 (T): CB 69.336 69.336 68.978 0.358 RESID 28 (T): H 10.381 10.381 8.252 2.129 RESID 29 (W): N 115.983 115.983 119.929 -3.946 RESID 29 (W): HA 4.590 4.590 4.778 -0.188 RESID 29 (W): CA 53.924 53.924 55.201 -1.277 RESID 29 (W): CB 29.460 29.460 29.587 -0.127 RESID 29 (W): H 6.472 6.472 6.645 -0.173 RESID 30 (C): HA 3.857 3.857 4.373 -0.516 RESID 30 (C): CA 58.536 58.536 58.386 0.149 RESID 30 (C): CB 37.005 37.005 26.349 10.656 RESID 31 (G): CA 48.989 48.989 47.467 1.522 RESID 32 (P): HA 4.398 4.398 4.296 0.102 RESID 32 (P): C 177.189 177.189 178.559 -1.370 RESID 32 (P): CA 65.366 65.366 64.924 0.442 RESID 32 (P): CB 32.289 32.289 31.162 1.127 RESID 33 (C): N 111.468 111.468 113.563 -2.095 RESID 33 (C): HA 4.223 4.223 3.589 0.634 RESID 33 (C): CA 65.801 65.801 62.102 3.699 RESID 33 (C): CB 34.949 34.949 26.124 8.825 RESID 33 (C): H 7.991 7.991 8.113 -0.122 RESID 34 (K): HA 3.968 3.968 3.895 0.073 RESID 34 (K): C 178.052 178.052 178.518 -0.466 RESID 34 (K): CA 59.661 59.661 59.123 0.538 RESID 34 (K): CB 32.513 32.513 32.229 0.284 RESID 35 (M): N 117.236 117.236 115.714 1.522 RESID 35 (M): HA 4.194 4.194 4.225 -0.031 RESID 35 (M): C 177.451 177.451 178.315 -0.864 RESID 35 (M): CA 57.938 57.938 58.183 -0.245 RESID 35 (M): CB 32.628 32.628 33.215 -0.587 RESID 35 (M): H 7.326 7.326 7.582 -0.256 RESID 36 (I): N 113.758 113.758 119.308 -5.550 RESID 36 (I): HA 4.345 4.345 3.851 0.494 RESID 36 (I): C 176.183 176.183 176.625 -0.442 RESID 36 (I): CA 60.656 60.656 62.820 -2.164 RESID 36 (I): CB 39.657 39.657 37.349 2.308 RESID 36 (I): H 7.315 7.315 7.961 -0.646 RESID 37 (A): N 126.738 126.738 125.113 1.625 RESID 37 (A): HA 4.095 4.095 4.394 -0.299 RESID 37 (A): CA 57.562 57.562 56.146 1.416 RESID 37 (A): CB 15.912 15.912 16.417 -0.505 RESID 37 (A): H 7.447 7.447 7.809 -0.362 RESID 38 (P): HA 4.270 4.270 4.228 0.042 RESID 38 (P): C 178.922 178.922 178.454 0.468 RESID 38 (P): CA 65.743 65.743 65.412 0.331 RESID 38 (P): CB 31.224 31.224 31.330 -0.106 RESID 39 (M): N 118.310 118.310 117.559 0.751 RESID 39 (M): HA 3.859 3.859 3.887 -0.028 RESID 39 (M): C 174.441 174.441 178.340 -3.899 RESID 39 (M): CA 58.390 58.390 57.269 1.121 RESID 39 (M): CB 31.394 31.394 31.152 0.242 RESID 39 (M): H 7.063 7.063 7.210 -0.147 RESID 40 (I): N 119.013 119.013 119.718 -0.705 RESID 40 (I): HA 3.595 3.595 3.170 0.425 RESID 40 (I): C 177.267 177.267 177.207 0.060 RESID 40 (I): CA 64.393 64.393 64.912 -0.519 RESID 40 (I): CB 36.259 36.259 37.293 -1.034 RESID 40 (I): H 7.752 7.752 8.715 -0.963 RESID 41 (E): N 119.530 119.530 119.646 -0.116 RESID 41 (E): HA 3.572 3.572 3.748 -0.176 RESID 41 (E): C 179.597 179.597 179.066 0.531 RESID 41 (E): CA 59.878 59.878 59.296 0.582 RESID 41 (E): CB 29.900 29.900 29.349 0.551 RESID 41 (E): H 7.442 7.442 7.401 0.041 RESID 42 (K): N 122.053 122.053 120.808 1.245 RESID 42 (K): HA 3.932 3.932 4.043 -0.111 RESID 42 (K): C 179.390 179.390 179.262 0.128 RESID 42 (K): CA 59.532 59.532 59.427 0.105 RESID 42 (K): CB 31.281 31.281 32.150 -0.869 RESID 42 (K): H 7.428 7.428 7.716 -0.288 RESID 43 (F): N 120.250 120.250 117.103 3.147 RESID 43 (F): HA 4.639 4.639 4.380 0.259 RESID 43 (F): C 177.337 177.337 176.282 1.055 RESID 43 (F): CA 59.331 59.331 58.997 0.334 RESID 43 (F): CB 37.737 37.737 38.133 -0.396 RESID 43 (F): H 8.337 8.337 8.098 0.239 RESID 44 (S): N 117.203 117.203 113.894 3.309 RESID 44 (S): HA 2.967 2.967 2.889 0.078 RESID 44 (S): C 174.934 174.934 175.024 -0.090 RESID 44 (S): CA 61.159 61.159 59.053 2.106 RESID 44 (S): CB 62.353 62.353 63.672 -1.319 RESID 44 (S): H 7.754 7.754 7.788 -0.034 RESID 45 (E): N 121.664 121.664 120.505 1.159 RESID 45 (E): HA 4.049 4.049 4.345 -0.296 RESID 45 (E): C 177.360 177.360 177.119 0.241 RESID 45 (E): CA 57.739 57.739 57.341 0.398 RESID 45 (E): CB 30.191 30.191 30.188 0.003 RESID 45 (E): H 6.884 6.884 7.923 -1.039 RESID 46 (Q): N 118.766 118.766 117.637 1.129 RESID 46 (Q): HA 3.948 3.948 4.481 -0.533 RESID 46 (Q): C 177.431 177.431 174.675 2.756 RESID 46 (Q): CA 58.372 58.372 55.242 3.130 RESID 46 (Q): CB 30.160 30.160 29.599 0.561 RESID 46 (Q): H 7.551 7.551 7.494 0.057 RESID 47 (Y): N 117.012 117.012 117.993 -0.981 RESID 47 (Y): HA 4.971 4.971 4.957 0.014 RESID 47 (Y): CA 56.523 56.523 52.440 4.083 RESID 47 (Y): CB 38.479 38.479 36.961 1.518 RESID 47 (Y): H 7.426 7.426 8.082 -0.656 RESID 48 (P): HA 4.388 4.388 4.290 0.098 RESID 48 (P): C 176.927 176.927 177.382 -0.455 RESID 48 (P): CA 65.425 65.425 64.405 1.020 RESID 48 (P): CB 32.619 32.619 32.001 0.619 RESID 49 (Q): N 120.194 120.194 116.746 3.448 RESID 49 (Q): HA 4.369 4.369 4.261 0.108 RESID 49 (Q): C 174.438 174.438 174.228 0.210 RESID 49 (Q): CA 56.832 56.832 55.731 1.101 RESID 49 (Q): CB 28.164 28.164 28.936 -0.772 RESID 49 (Q): H 9.624 9.624 8.557 1.067 RESID 50 (A): N 128.180 128.180 119.091 9.089 RESID 50 (A): HA 5.048 5.048 4.462 0.586 RESID 50 (A): C 174.685 174.685 175.414 -0.729 RESID 50 (A): CA 50.518 50.518 50.045 0.473 RESID 50 (A): CB 22.754 22.754 20.705 2.049 RESID 50 (A): H 8.179 8.179 7.258 0.921 RESID 51 (D): N 121.032 121.032 120.145 0.887 RESID 51 (D): HA 5.102 5.102 4.415 0.687 RESID 51 (D): C 174.171 174.171 174.111 0.060 RESID 51 (D): CA 53.515 53.515 52.933 0.582 RESID 51 (D): CB 44.782 44.782 43.764 1.018 RESID 51 (D): H 8.435 8.435 8.261 0.174 RESID 52 (F): N 121.696 121.696 123.724 -2.028 RESID 52 (F): HA 5.172 5.172 4.825 0.347 RESID 52 (F): C 174.110 174.110 174.551 -0.441 RESID 52 (F): CA 57.189 57.189 57.194 -0.005 RESID 52 (F): CB 42.291 42.291 39.960 2.331 RESID 52 (F): H 8.983 8.983 8.609 0.374 RESID 53 (Y): N 122.042 122.042 122.751 -0.709 RESID 53 (Y): HA 5.495 5.495 5.038 0.457 RESID 53 (Y): C 174.002 174.002 174.918 -0.916 RESID 53 (Y): CA 56.214 56.214 56.208 0.006 RESID 53 (Y): CB 46.407 46.407 41.487 4.920 RESID 53 (Y): H 9.362 9.362 9.341 0.021 RESID 54 (K): N 116.808 116.808 122.725 -5.917 RESID 54 (K): HA 5.505 5.505 4.662 0.843 RESID 54 (K): C 172.792 172.792 175.060 -2.268 RESID 54 (K): CA 53.943 53.943 54.275 -0.332 RESID 54 (K): CB 36.950 36.950 32.884 4.066 RESID 54 (K): H 8.463 8.463 8.848 -0.385 RESID 55 (L): N 123.826 123.826 123.170 0.656 RESID 55 (L): HA 4.472 4.472 4.559 -0.087 RESID 55 (L): C 171.652 171.652 175.872 -4.220 RESID 55 (L): CA 55.906 55.906 53.273 2.633 RESID 55 (L): CB 46.528 46.528 43.783 2.745 RESID 55 (L): H 8.688 8.688 9.095 -0.407 RESID 56 (D): N 127.169 127.169 119.212 7.957 RESID 56 (D): HA 4.130 4.130 5.016 -0.886 RESID 56 (D): C 177.692 177.692 175.815 1.877 RESID 56 (D): CA 54.074 54.074 53.145 0.929 RESID 56 (D): CB 41.388 41.388 43.701 -2.313 RESID 56 (D): H 8.595 8.595 8.602 -0.007 RESID 57 (V): N 123.562 123.562 126.807 -3.245 RESID 57 (V): HA 3.491 3.491 4.075 -0.584 RESID 57 (V): C 175.413 175.413 176.158 -0.745 RESID 57 (V): CA 65.095 65.095 64.072 1.023 RESID 57 (V): CB 31.658 31.658 31.817 -0.159 RESID 57 (V): H 8.712 8.712 8.990 -0.278 RESID 58 (D): N 120.070 120.070 118.803 1.267 RESID 58 (D): HA 4.827 4.827 4.499 0.328 RESID 58 (D): C 177.131 177.131 178.119 -0.988 RESID 58 (D): CA 57.693 57.693 56.615 1.078 RESID 58 (D): CB 40.827 40.827 41.414 -0.587 RESID 58 (D): H 8.670 8.670 7.894 0.776 RESID 59 (E): N 120.889 120.889 118.467 2.422 RESID 59 (E): HA 4.358 4.358 4.334 0.024 RESID 59 (E): C 176.606 176.606 177.491 -0.885 RESID 59 (E): CA 57.881 57.881 57.434 0.447 RESID 59 (E): CB 32.138 32.138 30.730 1.407 RESID 59 (E): H 7.616 7.616 7.755 -0.139 RESID 60 (L): N 122.457 122.457 120.983 1.474 RESID 60 (L): HA 4.916 4.916 4.708 0.208 RESID 60 (L): C 176.538 176.538 177.153 -0.615 RESID 60 (L): CA 52.864 52.864 53.426 -0.562 RESID 60 (L): CB 42.270 42.270 41.907 0.362 RESID 60 (L): H 7.690 7.690 8.104 -0.414 RESID 61 (G): N 112.065 112.065 109.361 2.704 RESID 61 (G): C 175.917 175.917 175.245 0.672 RESID 61 (G): CA 48.760 48.760 46.862 1.898 RESID 61 (G): H 8.267 8.267 8.463 -0.196 RESID 62 (D): N 120.904 120.904 120.311 0.593 RESID 62 (D): HA 4.302 4.302 4.373 -0.071 RESID 62 (D): C 178.355 178.355 177.919 0.436 RESID 62 (D): CA 57.045 57.045 57.040 0.005 RESID 62 (D): CB 39.646 39.646 40.726 -1.080 RESID 62 (D): H 9.155 9.155 8.129 1.026 RESID 63 (V): N 121.465 121.465 119.245 2.220 RESID 63 (V): HA 3.310 3.310 3.739 -0.429 RESID 63 (V): C 178.724 178.724 176.781 1.943 RESID 63 (V): CA 65.878 65.878 65.353 0.525 RESID 63 (V): CB 31.718 31.718 31.866 -0.148 RESID 63 (V): H 7.263 7.263 7.765 -0.502 RESID 64 (A): N 123.341 123.341 120.799 2.542 RESID 64 (A): HA 3.774 3.774 3.061 0.713 RESID 64 (A): C 177.984 177.984 179.482 -1.498 RESID 64 (A): CA 56.326 56.326 54.645 1.681 RESID 64 (A): CB 18.296 18.296 17.524 0.772 RESID 64 (A): H 7.248 7.248 7.305 -0.057 RESID 65 (Q): N 118.749 118.749 117.262 1.487 RESID 65 (Q): HA 4.013 4.013 4.016 -0.003 RESID 65 (Q): CA 59.524 59.524 58.316 1.208 RESID 65 (Q): CB 28.802 28.802 28.675 0.127 RESID 65 (Q): H 8.276 8.276 7.692 0.584 RESID 66 (K): N 120.950 120.950 121.004 -0.054 RESID 66 (K): HA 4.033 4.033 4.047 -0.014 RESID 66 (K): C 176.439 176.439 178.011 -1.572 RESID 66 (K): CA 59.276 59.276 58.990 0.286 RESID 66 (K): CB 32.706 32.706 32.237 0.469 RESID 66 (K): H 7.984 7.984 8.160 -0.176 RESID 67 (N): N 115.512 115.512 114.705 0.807 RESID 67 (N): HA 4.698 4.698 4.962 -0.264 RESID 67 (N): C 171.075 171.075 173.889 -2.814 RESID 67 (N): CA 54.555 54.555 53.401 1.154 RESID 67 (N): CB 40.572 40.572 38.874 1.698 RESID 67 (N): H 7.052 7.052 7.607 -0.555 RESID 68 (E): N 115.540 115.540 116.012 -0.472 RESID 68 (E): HA 3.724 3.724 3.944 -0.220 RESID 68 (E): C 175.135 175.135 175.015 0.120 RESID 68 (E): CA 57.472 57.472 56.921 0.551 RESID 68 (E): CB 27.320 27.320 27.499 -0.179 RESID 68 (E): H 7.708 7.708 7.803 -0.095 RESID 69 (V): N 121.037 121.037 119.924 1.113 RESID 69 (V): HA 3.891 3.891 4.098 -0.207 RESID 69 (V): C 174.845 174.845 176.054 -1.209 RESID 69 (V): CA 63.315 63.315 62.767 0.548 RESID 69 (V): CB 31.259 31.259 31.429 -0.170 RESID 69 (V): H 7.786 7.786 8.284 -0.498 RESID 70 (S): N 123.071 123.071 122.339 0.732 RESID 70 (S): HA 4.453 4.453 4.529 -0.076 RESID 70 (S): C 172.450 172.450 174.185 -1.735 RESID 70 (S): CA 58.194 58.194 58.397 -0.203 RESID 70 (S): CB 65.148 65.148 64.289 0.859 RESID 70 (S): H 8.556 8.556 8.714 -0.158 RESID 71 (A): N 127.000 127.000 127.834 -0.834 RESID 71 (A): HA 4.554 4.554 4.580 -0.026 RESID 71 (A): C 175.018 175.018 175.965 -0.947 RESID 71 (A): CA 51.898 51.898 51.757 0.141 RESID 71 (A): CB 21.560 21.560 19.451 2.109 RESID 71 (A): H 7.884 7.884 8.170 -0.286 RESID 72 (M): N 120.240 120.240 122.792 -2.552 RESID 72 (M): HA 4.827 4.827 5.168 -0.341 RESID 72 (M): CA 57.888 57.888 51.141 6.747 RESID 72 (M): CB 36.102 36.102 32.899 3.203 RESID 72 (M): H 8.664 8.664 8.516 0.148 RESID 73 (P): HA 4.988 4.988 4.946 0.042 RESID 73 (P): C 175.162 175.162 176.032 -0.870 RESID 73 (P): CA 64.042 64.042 62.073 1.969 RESID 73 (P): CB 35.151 35.151 33.820 1.331 RESID 74 (T): N 114.942 114.942 114.968 -0.026 RESID 74 (T): HA 4.995 4.995 4.633 0.362 RESID 74 (T): C 170.891 170.891 173.618 -2.727 RESID 74 (T): CA 63.926 63.926 62.344 1.582 RESID 74 (T): CB 73.856 73.856 70.734 3.122 RESID 74 (T): H 7.490 7.490 8.406 -0.916 RESID 75 (L): N 132.149 132.149 129.248 2.901 RESID 75 (L): HA 5.493 5.493 5.101 0.392 RESID 75 (L): C 174.331 174.331 174.828 -0.497 RESID 75 (L): CA 53.852 53.852 53.950 -0.098 RESID 75 (L): CB 45.160 45.160 42.277 2.883 RESID 75 (L): H 9.427 9.427 9.148 0.279 RESID 76 (L): N 124.814 124.814 125.389 -0.575 RESID 76 (L): HA 4.932 4.932 4.992 -0.060 RESID 76 (L): C 173.732 173.732 175.733 -2.001 RESID 76 (L): CA 54.032 54.032 53.820 0.212 RESID 76 (L): CB 46.726 46.726 43.870 2.857 RESID 76 (L): H 9.240 9.240 8.930 0.310 RESID 77 (L): N 123.770 123.770 120.594 3.176 RESID 77 (L): HA 5.251 5.251 5.380 -0.129 RESID 77 (L): C 174.442 174.442 176.156 -1.714 RESID 77 (L): CA 55.087 55.087 53.650 1.437 RESID 77 (L): CB 43.250 43.250 42.412 0.838 RESID 77 (L): H 8.175 8.175 8.102 0.073 RESID 78 (F): N 122.975 122.975 123.487 -0.512 RESID 78 (F): HA 5.397 5.397 4.885 0.512 RESID 78 (F): C 173.920 173.920 174.916 -0.996 RESID 78 (F): CA 56.867 56.867 57.311 -0.444 RESID 78 (F): CB 44.858 44.858 43.219 1.639 RESID 78 (F): H 9.742 9.742 9.410 0.332 RESID 79 (K): N 118.164 118.164 121.826 -3.662 RESID 79 (K): HA 4.817 4.817 4.907 -0.090 RESID 79 (K): C 177.194 177.194 176.088 1.106 RESID 79 (K): CA 57.980 57.980 55.625 2.355 RESID 79 (K): CB 37.031 37.031 34.271 2.760 RESID 79 (K): H 8.745 8.745 8.715 0.030 RESID 80 (N): N 126.660 126.660 125.774 0.886 RESID 80 (N): HA 4.291 4.291 4.444 -0.153 RESID 80 (N): C 174.868 174.868 175.398 -0.530 RESID 80 (N): CA 54.925 54.925 54.651 0.274 RESID 80 (N): CB 38.055 38.055 36.724 1.331 RESID 80 (N): H 8.893 8.893 9.269 -0.376 RESID 81 (G): N 103.991 103.991 105.198 -1.207 RESID 81 (G): C 172.724 172.724 174.571 -1.847 RESID 81 (G): CA 46.145 46.145 45.905 0.240 RESID 81 (G): H 8.639 8.639 8.840 -0.201 RESID 82 (K): N 120.266 120.266 119.943 0.323 RESID 82 (K): HA 4.937 4.937 4.389 0.548 RESID 82 (K): C 174.364 174.364 175.952 -1.588 RESID 82 (K): CA 55.602 55.602 55.765 -0.163 RESID 82 (K): CB 35.830 35.830 33.200 2.630 RESID 82 (K): H 7.576 7.576 7.865 -0.289 RESID 83 (E): N 126.445 126.445 117.122 9.323 RESID 83 (E): HA 3.867 3.867 3.622 0.245 RESID 83 (E): C 176.728 176.728 174.058 2.670 RESID 83 (E): CA 57.345 57.345 57.284 0.061 RESID 83 (E): CB 30.927 30.927 29.423 1.504 RESID 83 (E): H 8.819 8.819 7.843 0.976 RESID 84 (V): N 123.147 123.147 118.429 4.718 RESID 84 (V): HA 4.417 4.417 4.161 0.256 RESID 84 (V): C 175.128 175.128 173.823 1.305 RESID 84 (V): CA 61.453 61.453 62.078 -0.625 RESID 84 (V): CB 33.692 33.692 33.940 -0.248 RESID 84 (V): H 9.258 9.258 8.255 1.003 RESID 85 (A): N 122.281 122.281 120.789 1.492 RESID 85 (A): HA 4.414 4.414 4.612 -0.198 RESID 85 (A): C 173.291 173.291 174.436 -1.145 RESID 85 (A): CA 53.133 53.133 51.788 1.345 RESID 85 (A): CB 22.544 22.544 21.433 1.111 RESID 85 (A): H 7.573 7.573 7.483 0.090 RESID 86 (K): N 120.704 120.704 121.281 -0.577 RESID 86 (K): HA 4.933 4.933 4.765 0.168 RESID 86 (K): C 174.506 174.506 174.502 0.004 RESID 86 (K): CA 55.860 55.860 56.099 -0.239 RESID 86 (K): CB 35.979 35.979 34.533 1.446 RESID 86 (K): H 8.014 8.014 8.314 -0.300 RESID 87 (V): N 126.817 126.817 127.167 -0.350 RESID 87 (V): HA 4.276 4.276 4.445 -0.169 RESID 87 (V): C 174.002 174.002 174.583 -0.581 RESID 87 (V): CA 62.070 62.070 61.117 0.953 RESID 87 (V): CB 34.958 34.958 34.930 0.028 RESID 87 (V): H 9.186 9.186 9.343 -0.157 RESID 88 (V): N 129.683 129.683 126.116 3.567 RESID 88 (V): HA 4.446 4.446 4.341 0.105 RESID 88 (V): C 175.594 175.594 175.441 0.153 RESID 88 (V): CA 62.462 62.462 61.906 0.556 RESID 88 (V): CB 33.275 33.275 30.673 2.602 RESID 88 (V): H 9.026 9.026 8.613 0.413 RESID 89 (G): N 114.918 114.918 113.320 1.598 RESID 89 (G): CA 44.014 44.014 45.482 -1.468 RESID 89 (G): H 8.298 8.298 7.627 0.671 RESID 90 (A): HA 4.227 4.227 4.342 -0.115 RESID 90 (A): C 174.279 174.279 177.260 -2.981 RESID 90 (A): CA 50.915 50.915 52.046 -1.131 RESID 90 (A): CB 18.480 18.480 17.987 0.493 RESID 91 (N): N 121.022 121.022 122.674 -1.652 RESID 91 (N): HA 5.114 5.114 5.104 0.010 RESID 91 (N): CA 50.500 50.500 50.346 0.154 RESID 91 (N): CB 39.514 39.514 37.830 1.685 RESID 91 (N): H 7.360 7.360 7.963 -0.603 RESID 92 (P): HA 4.116 4.116 4.323 -0.207 RESID 92 (P): CA 63.392 63.392 65.013 -1.621 RESID 93 (A): HA 4.074 4.074 4.450 -0.376 RESID 93 (A): C 179.673 179.673 178.755 0.918 RESID 93 (A): CA 55.353 55.353 53.888 1.465 RESID 93 (A): CB 18.455 18.455 18.531 -0.076 RESID 94 (A): N 121.514 121.514 120.449 1.065 RESID 94 (A): HA 4.064 4.064 4.240 -0.176 RESID 94 (A): C 180.373 180.373 179.298 1.075 RESID 94 (A): CA 55.418 55.418 53.975 1.443 RESID 94 (A): CB 19.268 19.268 18.458 0.810 RESID 94 (A): H 7.228 7.228 7.947 -0.719 RESID 95 (I): N 120.330 120.330 119.897 0.433 RESID 95 (I): HA 3.358 3.358 3.876 -0.518 RESID 95 (I): C 175.639 175.639 177.289 -1.650 RESID 95 (I): CA 66.564 66.564 63.075 3.489 RESID 95 (I): CB 38.854 38.854 38.133 0.721 RESID 95 (I): H 7.738 7.738 8.182 -0.444 RESID 96 (K): N 119.846 119.846 119.711 0.135 RESID 96 (K): HA 3.144 3.144 3.900 -0.756 RESID 96 (K): C 177.288 177.288 178.699 -1.411 RESID 96 (K): CA 60.420 60.420 59.142 1.278 RESID 96 (K): CB 32.612 32.612 31.637 0.976 RESID 96 (K): H 8.087 8.087 7.732 0.355 RESID 97 (Q): N 116.484 116.484 119.144 -2.660 RESID 97 (Q): HA 3.848 3.848 4.051 -0.203 RESID 97 (Q): C 177.461 177.461 178.169 -0.708 RESID 97 (Q): CA 59.069 59.069 58.980 0.089 RESID 97 (Q): CB 28.799 28.799 28.519 0.280 RESID 97 (Q): H 7.700 7.700 7.677 0.023 RESID 98 (A): N 121.852 121.852 121.622 0.230 RESID 98 (A): HA 3.921 3.921 4.120 -0.199 RESID 98 (A): C 174.452 174.452 180.002 -5.550 RESID 98 (A): CA 55.207 55.207 54.802 0.405 RESID 98 (A): CB 18.356 18.356 18.611 -0.255 RESID 98 (A): H 7.456 7.456 7.544 -0.088 RESID 99 (I): N 118.810 118.810 118.732 0.078 RESID 99 (I): HA 3.037 3.037 3.858 -0.821 RESID 99 (I): C 176.476 176.476 177.331 -0.855 RESID 99 (I): CA 65.925 65.925 63.002 2.923 RESID 99 (I): CB 38.622 38.622 37.181 1.441 RESID 99 (I): H 7.692 7.692 8.644 -0.952 RESID 100 (A): N 120.478 120.478 121.078 -0.600 RESID 100 (A): HA 3.713 3.713 4.134 -0.421 RESID 100 (A): C 179.910 179.910 178.826 1.084 RESID 100 (A): CA 55.491 55.491 53.758 1.734 RESID 100 (A): CB 18.656 18.656 18.983 -0.327 RESID 100 (A): H 8.164 8.164 8.095 0.069 RESID 101 (A): N 116.616 116.616 121.186 -4.570 RESID 101 (A): HA 4.084 4.084 4.059 0.025 RESID 101 (A): C 177.705 177.705 178.966 -1.261 RESID 101 (A): CA 54.113 54.113 54.396 -0.283 RESID 101 (A): CB 19.576 19.576 19.210 0.366 RESID 101 (A): H 7.649 7.649 7.899 -0.250 RESID 102 (N): N 114.293 114.293 115.386 -1.093 RESID 102 (N): HA 4.753 4.753 4.628 0.125 RESID 102 (N): C 172.210 172.210 175.974 -3.764 RESID 102 (N): CA 54.809 54.809 53.906 0.903 RESID 102 (N): CB 43.388 43.388 39.255 4.133 RESID 102 (N): H 7.110 7.110 7.952 -0.842 N HA C CA CB H RESID 3 (T): 4.689 -0.419 -0.657 1.674 -0.195 -0.371 RESID 4 (Q): 6.538 -0.022 1.443 0.549 -0.324 0.735 RESID 5 (F): 5.825 0.103 -1.037 3.303 -0.396 -0.009 RESID 6 (K): 3.035 0.111 1.027 0.376 0.387 1.261 RESID 7 (T): -1.911 0.096 -1.480 -1.064 0.966 0.011 RESID 8 (A): -1.514 -0.413 -1.081 0.068 0.283 0.164 RESID 9 (S): 0.492 0.009 0.050 0.120 0.078 -0.324 RESID 10 (E): 1.390 0.185 0.060 0.423 2.607 0.116 RESID 11 (F): 1.915 -0.930 -0.094 0.354 -0.976 -0.913 RESID 12 (D): -0.362 0.105 -0.069 -0.022 0.153 -0.834 RESID 13 (S): -2.484 -0.072 0.191 0.445 0.527 -0.323 RESID 14 (A): 0.791 0.070 0.747 0.090 0.713 0.489 RESID 15 (I): -6.900 -0.011 -1.408 0.051 1.204 -0.712 RESID 16 (A): 2.532 -0.248 -1.357 0.101 0.513 -0.817 RESID 17 (Q): -2.579 -0.053 0.026 1.342 4.863 -0.425 RESID 18 (D): 4.880 0.162 -0.311 ----- -1.223 0.005 RESID 19 (K): 4.649 -0.183 -2.116 1.431 -0.961 0.650 RESID 20 (L): -2.088 0.024 -1.129 2.909 0.140 0.282 RESID 21 (V): 0.565 -0.240 -1.215 0.709 1.485 0.055 RESID 22 (V): 1.890 -0.560 0.139 1.157 0.419 0.065 RESID 23 (V): -4.819 -0.801 0.051 1.425 -0.279 0.811 RESID 24 (A): 3.104 -0.581 -1.202 2.280 -2.961 0.257 RESID 25 (F): 2.211 -0.036 -0.371 0.018 0.595 1.031 RESID 26 (Y): 0.064 0.345 -4.122 -0.293 0.190 0.331 RESID 27 (A): -1.511 -0.241 2.436 -0.367 2.791 -2.049 RESID 28 (T): 6.639 -0.166 -0.782 1.663 0.358 2.129 RESID 29 (W): -3.946 -0.188 ----- -1.277 -0.127 -0.173 RESID 30 (C): ----- -0.516 ----- 0.149 10.656 ----- RESID 31 (G): ----- ----- ----- 1.522 ----- ----- RESID 32 (P): ----- 0.102 -1.370 0.442 1.127 ----- RESID 33 (C): -2.095 0.634 ----- 3.699 8.825 -0.122 RESID 34 (K): ----- 0.073 -0.466 0.538 0.284 ----- RESID 35 (M): 1.522 -0.031 -0.864 -0.245 -0.587 -0.256 RESID 36 (I): -5.550 0.494 -0.442 -2.164 2.308 -0.646 RESID 37 (A): 1.625 -0.299 ----- 1.416 -0.505 -0.362 RESID 38 (P): ----- 0.042 0.468 0.331 -0.106 ----- RESID 39 (M): 0.751 -0.028 -3.899 1.121 0.242 -0.147 RESID 40 (I): -0.705 0.425 0.060 -0.519 -1.034 -0.963 RESID 41 (E): -0.116 -0.176 0.531 0.582 0.551 0.041 RESID 42 (K): 1.245 -0.111 0.128 0.105 -0.869 -0.288 RESID 43 (F): 3.147 0.259 1.055 0.334 -0.396 0.239 RESID 44 (S): 3.309 0.078 -0.090 2.106 -1.319 -0.034 RESID 45 (E): 1.159 -0.296 0.241 0.398 0.003 -1.039 RESID 46 (Q): 1.129 -0.533 2.756 3.130 0.561 0.057 RESID 47 (Y): -0.981 0.014 ----- 4.083 1.518 -0.656 RESID 48 (P): ----- 0.098 -0.455 1.020 0.619 ----- RESID 49 (Q): 3.448 0.108 0.210 1.101 -0.772 1.067 RESID 50 (A): 9.089 0.586 -0.729 0.473 2.049 0.921 RESID 51 (D): 0.887 0.687 0.060 0.582 1.018 0.174 RESID 52 (F): -2.028 0.347 -0.441 -0.005 2.331 0.374 RESID 53 (Y): -0.709 0.457 -0.916 0.006 4.920 0.021 RESID 54 (K): -5.917 0.843 -2.268 -0.332 4.066 -0.385 RESID 55 (L): 0.656 -0.087 -4.220 2.633 2.745 -0.407 RESID 56 (D): 7.957 -0.886 1.877 0.929 -2.313 -0.007 RESID 57 (V): -3.245 -0.584 -0.745 1.023 -0.159 -0.278 RESID 58 (D): 1.267 0.328 -0.988 1.078 -0.587 0.776 RESID 59 (E): 2.422 0.024 -0.885 0.447 1.407 -0.139 RESID 60 (L): 1.474 0.208 -0.615 -0.562 0.362 -0.414 RESID 61 (G): 2.704 ----- 0.672 1.898 ----- -0.196 RESID 62 (D): 0.593 -0.071 0.436 0.005 -1.080 1.026 RESID 63 (V): 2.220 -0.429 1.943 0.525 -0.148 -0.502 RESID 64 (A): 2.542 0.713 -1.498 1.681 0.772 -0.057 RESID 65 (Q): 1.487 -0.003 ----- 1.208 0.127 0.584 RESID 66 (K): -0.054 -0.014 -1.572 0.286 0.469 -0.176 RESID 67 (N): 0.807 -0.264 -2.814 1.154 1.698 -0.555 RESID 68 (E): -0.472 -0.220 0.120 0.551 -0.179 -0.095 RESID 69 (V): 1.113 -0.207 -1.209 0.548 -0.170 -0.498 RESID 70 (S): 0.732 -0.076 -1.735 -0.203 0.859 -0.158 RESID 71 (A): -0.834 -0.026 -0.947 0.141 2.109 -0.286 RESID 72 (M): -2.552 -0.341 ----- 6.747 3.203 0.148 RESID 73 (P): ----- 0.042 -0.870 1.969 1.331 ----- RESID 74 (T): -0.026 0.362 -2.727 1.582 3.122 -0.916 RESID 75 (L): 2.901 0.392 -0.497 -0.098 2.883 0.279 RESID 76 (L): -0.575 -0.060 -2.001 0.212 2.857 0.310 RESID 77 (L): 3.176 -0.129 -1.714 1.437 0.838 0.073 RESID 78 (F): -0.512 0.512 -0.996 -0.444 1.639 0.332 RESID 79 (K): -3.662 -0.090 1.106 2.355 2.760 0.030 RESID 80 (N): 0.886 -0.153 -0.530 0.274 1.331 -0.376 RESID 81 (G): -1.207 ----- -1.847 0.240 ----- -0.201 RESID 82 (K): 0.323 0.548 -1.588 -0.163 2.630 -0.289 RESID 83 (E): 9.323 0.245 2.670 0.061 1.504 0.976 RESID 84 (V): 4.718 0.256 1.305 -0.625 -0.248 1.003 RESID 85 (A): 1.492 -0.198 -1.145 1.345 1.111 0.090 RESID 86 (K): -0.577 0.168 0.004 -0.239 1.446 -0.300 RESID 87 (V): -0.350 -0.169 -0.581 0.953 0.028 -0.157 RESID 88 (V): 3.567 0.105 0.153 0.556 2.602 0.413 RESID 89 (G): 1.598 ----- ----- -1.468 ----- 0.671 RESID 90 (A): ----- -0.115 -2.981 -1.131 0.493 ----- RESID 91 (N): -1.652 0.010 ----- 0.154 1.685 -0.603 RESID 92 (P): ----- -0.207 ----- -1.621 ----- ----- RESID 93 (A): ----- -0.376 0.918 1.465 -0.076 ----- RESID 94 (A): 1.065 -0.176 1.075 1.443 0.810 -0.719 RESID 95 (I): 0.433 -0.518 -1.650 3.489 0.721 -0.444 RESID 96 (K): 0.135 -0.756 -1.411 1.278 0.976 0.355 RESID 97 (Q): -2.660 -0.203 -0.708 0.089 0.280 0.023 RESID 98 (A): 0.230 -0.199 -5.550 0.405 -0.255 -0.088 RESID 99 (I): 0.078 -0.821 -0.855 2.923 1.441 -0.952 RESID 100 (A): -0.600 -0.421 1.084 1.734 -0.327 0.069 RESID 101 (A): -4.570 0.025 -1.261 -0.283 0.366 -0.250 RESID 102 (N): -1.093 0.125 -3.764 0.903 4.133 -0.842 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 91 Average Difference: -0.722 +/- 3.001 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 105 Average Difference: 0.029 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.589 ppm Count: 89 Average Difference: 0.621 +/- 1.471 ppm DATA CS_STAT_INFO CA RMS: 1.492 ppm Count: 100 Average Difference: -0.769 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 2.132 ppm Count: 96 Average Difference: -0.947 +/- 1.920 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 91 Average Difference: 0.032 +/- 0.604 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 124.107 1.875 RESID 2 (V): HA 4.054 4.054 4.614 -0.560 RESID 2 (V): CA 61.397 61.397 61.752 -0.355 RESID 2 (V): CB 32.844 32.844 33.208 -0.364 RESID 2 (V): H 8.576 8.576 8.495 0.081 RESID 3 (T): N 126.926 126.926 122.835 4.091 RESID 3 (T): HA 4.120 4.120 4.416 -0.296 RESID 3 (T): C 172.671 172.671 173.721 -1.050 RESID 3 (T): CA 64.010 64.010 63.195 0.815 RESID 3 (T): CB 70.030 70.030 69.669 0.361 RESID 3 (T): H 7.787 7.787 8.591 -0.804 RESID 4 (Q): N 128.743 128.743 123.407 5.336 RESID 4 (Q): HA 4.726 4.726 4.806 -0.080 RESID 4 (Q): C 176.254 176.254 174.604 1.650 RESID 4 (Q): CA 54.925 54.925 54.235 0.690 RESID 4 (Q): CB 30.039 30.039 30.582 -0.543 RESID 4 (Q): H 8.976 8.976 8.289 0.687 RESID 5 (F): N 127.295 127.295 122.929 4.366 RESID 5 (F): HA 4.793 4.793 4.579 0.214 RESID 5 (F): C 175.627 175.627 176.087 -0.460 RESID 5 (F): CA 59.080 59.080 56.095 2.985 RESID 5 (F): CB 41.083 41.083 41.905 -0.822 RESID 5 (F): H 8.434 8.434 8.166 0.268 RESID 6 (K): N 120.464 120.464 116.620 3.844 RESID 6 (K): HA 4.623 4.623 4.481 0.142 RESID 6 (K): C 176.504 176.504 175.655 0.849 RESID 6 (K): CA 56.526 56.526 56.193 0.333 RESID 6 (K): CB 34.660 34.660 33.919 0.741 RESID 6 (K): H 9.821 9.821 8.511 1.310 RESID 7 (T): N 108.286 108.286 108.709 -0.423 RESID 7 (T): HA 4.738 4.738 4.683 0.055 RESID 7 (T): C 173.410 173.410 174.781 -1.371 RESID 7 (T): CA 59.287 59.287 59.317 -0.030 RESID 7 (T): CB 73.138 73.138 72.352 0.786 RESID 7 (T): H 7.467 7.467 7.411 0.056 RESID 8 (A): N 125.007 125.007 126.116 -1.109 RESID 8 (A): HA 3.705 3.705 4.070 -0.365 RESID 8 (A): C 178.859 178.859 179.795 -0.936 RESID 8 (A): CA 55.453 55.453 55.080 0.373 RESID 8 (A): CB 18.689 18.689 18.148 0.541 RESID 8 (A): H 9.038 9.038 8.971 0.067 RESID 9 (S): N 113.408 113.408 113.917 -0.509 RESID 9 (S): HA 4.124 4.124 4.131 -0.007 RESID 9 (S): C 176.575 176.575 176.723 -0.148 RESID 9 (S): CA 61.528 61.528 61.561 -0.033 RESID 9 (S): CB 62.703 62.703 62.623 0.080 RESID 9 (S): H 8.159 8.159 8.384 -0.225 RESID 10 (E): N 123.005 123.005 120.971 2.034 RESID 10 (E): HA 3.853 3.853 3.678 0.175 RESID 10 (E): C 178.294 178.294 178.292 0.002 RESID 10 (E): CA 59.266 59.266 58.688 0.578 RESID 10 (E): CB 31.536 31.536 28.877 2.659 RESID 10 (E): H 7.552 7.552 7.590 -0.038 RESID 11 (F): N 121.633 121.633 119.963 1.670 RESID 11 (F): HA 2.864 2.864 3.596 -0.732 RESID 11 (F): C 176.786 176.786 176.822 -0.036 RESID 11 (F): CA 61.182 61.182 60.802 0.380 RESID 11 (F): CB 38.202 38.202 39.240 -1.038 RESID 11 (F): H 6.632 6.632 7.596 -0.964 RESID 12 (D): N 118.991 118.991 119.324 -0.333 RESID 12 (D): HA 3.841 3.841 3.866 -0.025 RESID 12 (D): C 178.286 178.286 178.496 -0.210 RESID 12 (D): CA 57.547 57.547 57.500 0.047 RESID 12 (D): CB 40.790 40.790 40.688 0.102 RESID 12 (D): H 7.687 7.687 8.633 -0.946 RESID 13 (S): N 112.966 112.966 114.566 -1.600 RESID 13 (S): HA 4.022 4.022 4.103 -0.081 RESID 13 (S): C 175.827 175.827 176.192 -0.365 RESID 13 (S): CA 61.410 61.410 60.890 0.520 RESID 13 (S): CB 63.499 63.499 63.009 0.490 RESID 13 (S): H 7.563 7.563 7.990 -0.427 RESID 14 (A): N 124.823 124.823 123.415 1.408 RESID 14 (A): HA 4.025 4.025 4.441 -0.416 RESID 14 (A): C 179.909 179.909 180.187 -0.278 RESID 14 (A): CA 54.710 54.710 54.497 0.213 RESID 14 (A): CB 19.286 19.286 18.684 0.602 RESID 14 (A): H 7.671 7.671 7.161 0.510 RESID 15 (I): N 108.002 108.002 114.553 -6.551 RESID 15 (I): HA 3.721 3.721 3.747 -0.026 RESID 15 (I): C 175.512 175.512 176.944 -1.432 RESID 15 (I): CA 64.058 64.058 63.958 0.100 RESID 15 (I): CB 38.277 38.277 36.924 1.353 RESID 15 (I): H 7.195 7.195 7.993 -0.798 RESID 16 (A): N 123.051 123.051 121.243 1.808 RESID 16 (A): HA 4.013 4.013 4.329 -0.316 RESID 16 (A): C 176.636 176.636 178.020 -1.384 RESID 16 (A): CA 52.318 52.318 52.140 0.178 RESID 16 (A): CB 18.956 18.956 18.869 0.087 RESID 16 (A): H 6.623 6.623 7.458 -0.835 RESID 17 (Q): N 116.236 116.236 119.377 -3.141 RESID 17 (Q): HA 4.198 4.198 4.179 0.019 RESID 17 (Q): C 174.965 174.965 174.988 -0.023 RESID 17 (Q): CA 56.422 56.422 55.644 0.778 RESID 17 (Q): CB 34.338 34.338 29.298 5.040 RESID 17 (Q): H 7.140 7.140 7.557 -0.417 RESID 18 (D): N 123.905 123.905 121.198 2.707 RESID 18 (D): HA 4.998 4.998 4.524 0.474 RESID 18 (D): C 174.817 174.817 174.840 -0.023 RESID 18 (D): CB 39.414 39.414 39.352 0.062 RESID 18 (D): H 8.651 8.651 8.751 -0.100 RESID 19 (K): N 119.499 119.499 115.312 4.187 RESID 19 (K): HA 4.384 4.384 4.552 -0.168 RESID 19 (K): C 172.740 172.740 175.082 -2.342 RESID 19 (K): CA 55.163 55.163 54.326 0.837 RESID 19 (K): CB 34.721 34.721 35.228 -0.507 RESID 19 (K): H 7.950 7.950 7.622 0.328 RESID 20 (L): N 121.877 121.877 124.584 -2.707 RESID 20 (L): HA 4.972 4.972 4.790 0.182 RESID 20 (L): C 173.937 173.937 175.314 -1.377 RESID 20 (L): CA 57.132 57.132 54.686 2.446 RESID 20 (L): CB 42.012 42.012 40.968 1.044 RESID 20 (L): H 8.641 8.641 8.910 -0.269 RESID 21 (V): N 129.812 129.812 129.306 0.506 RESID 21 (V): HA 4.439 4.439 4.471 -0.032 RESID 21 (V): C 173.493 173.493 174.452 -0.959 RESID 21 (V): CA 62.510 62.510 61.880 0.630 RESID 21 (V): CB 34.732 34.732 32.982 1.750 RESID 21 (V): H 9.263 9.263 8.989 0.274 RESID 22 (V): N 131.684 131.684 129.735 1.949 RESID 22 (V): HA 4.408 4.408 4.697 -0.289 RESID 22 (V): C 174.331 174.331 173.887 0.444 RESID 22 (V): CA 61.561 61.561 60.427 1.134 RESID 22 (V): CB 33.630 33.630 32.654 0.976 RESID 22 (V): H 9.006 9.006 8.376 0.630 RESID 23 (V): N 126.475 126.475 131.485 -5.010 RESID 23 (V): HA 4.422 4.422 5.083 -0.661 RESID 23 (V): C 174.342 174.342 174.203 0.139 RESID 23 (V): CA 61.672 61.672 60.451 1.221 RESID 23 (V): CB 34.042 34.042 35.020 -0.978 RESID 23 (V): H 9.551 9.551 8.189 1.362 RESID 24 (A): N 131.649 131.649 127.157 4.492 RESID 24 (A): HA 4.953 4.953 5.528 -0.575 RESID 24 (A): C 174.683 174.683 176.893 -2.210 RESID 24 (A): CA 51.712 51.712 49.592 2.120 RESID 24 (A): CB 20.149 20.149 21.426 -1.277 RESID 24 (A): H 8.991 8.991 8.282 0.709 RESID 25 (F): N 124.535 124.535 124.948 -0.413 RESID 25 (F): HA 5.002 5.002 4.573 0.429 RESID 25 (F): C 174.231 174.231 174.892 -0.661 RESID 25 (F): CA 58.196 58.196 59.179 -0.983 RESID 25 (F): CB 40.231 40.231 39.220 1.011 RESID 25 (F): H 9.231 9.231 8.728 0.503 RESID 26 (Y): N 121.986 121.986 123.592 -1.606 RESID 26 (Y): HA 5.112 5.112 4.652 0.460 RESID 26 (Y): C 170.727 170.727 174.378 -3.651 RESID 26 (Y): CA 55.240 55.240 54.858 0.382 RESID 26 (Y): CB 43.023 43.023 43.151 -0.128 RESID 26 (Y): H 8.869 8.869 8.558 0.311 RESID 27 (A): N 117.474 117.474 119.179 -1.705 RESID 27 (A): HA 4.329 4.329 4.857 -0.528 RESID 27 (A): C 178.755 178.755 177.475 1.280 RESID 27 (A): CA 50.966 50.966 50.741 0.225 RESID 27 (A): CB 22.735 22.735 20.325 2.410 RESID 27 (A): H 6.235 6.235 8.059 -1.824 RESID 28 (T): N 119.624 119.624 119.866 -0.242 RESID 28 (T): HA 3.907 3.907 3.986 -0.079 RESID 28 (T): C 174.360 174.360 175.366 -1.006 RESID 28 (T): CA 65.865 65.865 66.079 -0.214 RESID 28 (T): CB 69.336 69.336 69.052 0.284 RESID 28 (T): H 10.381 10.381 8.174 2.207 RESID 29 (W): N 115.983 115.983 117.607 -1.624 RESID 29 (W): HA 4.590 4.590 4.928 -0.338 RESID 29 (W): CA 53.924 53.924 54.212 -0.288 RESID 29 (W): CB 29.460 29.460 28.266 1.194 RESID 29 (W): H 6.472 6.472 6.797 -0.325 RESID 30 (C): HA 3.857 3.857 4.909 -1.052 RESID 30 (C): CA 58.536 58.536 57.265 1.271 RESID 30 (C): CB 37.005 37.005 29.735 7.270 RESID 31 (G): CA 48.989 48.989 47.039 1.950 RESID 32 (P): HA 4.398 4.398 4.363 0.035 RESID 32 (P): C 177.189 177.189 178.256 -1.067 RESID 32 (P): CA 65.366 65.366 64.299 1.067 RESID 32 (P): CB 32.289 32.289 31.198 1.091 RESID 33 (C): N 111.468 111.468 115.312 -3.844 RESID 33 (C): HA 4.223 4.223 3.430 0.793 RESID 33 (C): CA 65.801 65.801 62.921 2.880 RESID 33 (C): CB 34.949 34.949 25.755 9.194 RESID 33 (C): H 7.991 7.991 8.184 -0.193 RESID 34 (K): HA 3.968 3.968 4.000 -0.032 RESID 34 (K): C 178.052 178.052 179.026 -0.974 RESID 34 (K): CA 59.661 59.661 58.807 0.854 RESID 34 (K): CB 32.513 32.513 31.987 0.526 RESID 35 (M): N 117.236 117.236 118.298 -1.062 RESID 35 (M): HA 4.194 4.194 4.128 0.066 RESID 35 (M): C 177.451 177.451 178.225 -0.774 RESID 35 (M): CA 57.938 57.938 58.733 -0.795 RESID 35 (M): CB 32.628 32.628 32.505 0.123 RESID 35 (M): H 7.326 7.326 7.522 -0.196 RESID 36 (I): N 113.758 113.758 118.764 -5.006 RESID 36 (I): HA 4.345 4.345 3.935 0.410 RESID 36 (I): C 176.183 176.183 176.534 -0.351 RESID 36 (I): CA 60.656 60.656 62.682 -2.026 RESID 36 (I): CB 39.657 39.657 37.515 2.142 RESID 36 (I): H 7.315 7.315 8.041 -0.726 RESID 37 (A): N 126.738 126.738 125.300 1.438 RESID 37 (A): HA 4.095 4.095 4.472 -0.377 RESID 37 (A): CA 57.562 57.562 56.344 1.218 RESID 37 (A): CB 15.912 15.912 16.376 -0.464 RESID 37 (A): H 7.447 7.447 7.681 -0.234 RESID 38 (P): HA 4.270 4.270 4.574 -0.304 RESID 38 (P): C 178.922 178.922 179.004 -0.082 RESID 38 (P): CA 65.743 65.743 65.423 0.320 RESID 38 (P): CB 31.224 31.224 31.353 -0.129 RESID 39 (M): N 118.310 118.310 117.644 0.666 RESID 39 (M): HA 3.859 3.859 4.314 -0.455 RESID 39 (M): C 174.441 174.441 179.082 -4.641 RESID 39 (M): CA 58.390 58.390 57.870 0.520 RESID 39 (M): CB 31.394 31.394 31.515 -0.121 RESID 39 (M): H 7.063 7.063 7.332 -0.269 RESID 40 (I): N 119.013 119.013 120.786 -1.773 RESID 40 (I): HA 3.595 3.595 3.713 -0.118 RESID 40 (I): C 177.267 177.267 177.778 -0.511 RESID 40 (I): CA 64.393 64.393 64.975 -0.582 RESID 40 (I): CB 36.259 36.259 37.707 -1.448 RESID 40 (I): H 7.752 7.752 9.152 -1.400 RESID 41 (E): N 119.530 119.530 119.333 0.197 RESID 41 (E): HA 3.572 3.572 3.735 -0.163 RESID 41 (E): C 179.597 179.597 179.207 0.390 RESID 41 (E): CA 59.878 59.878 59.388 0.490 RESID 41 (E): CB 29.900 29.900 29.174 0.726 RESID 41 (E): H 7.442 7.442 7.842 -0.400 RESID 42 (K): N 122.053 122.053 121.536 0.517 RESID 42 (K): HA 3.932 3.932 4.023 -0.091 RESID 42 (K): C 179.390 179.390 179.057 0.333 RESID 42 (K): CA 59.532 59.532 58.526 1.006 RESID 42 (K): CB 31.281 31.281 31.536 -0.255 RESID 42 (K): H 7.428 7.428 7.519 -0.091 RESID 43 (F): N 120.250 120.250 118.394 1.856 RESID 43 (F): HA 4.639 4.639 4.356 0.283 RESID 43 (F): C 177.337 177.337 177.060 0.277 RESID 43 (F): CA 59.331 59.331 60.740 -1.409 RESID 43 (F): CB 37.737 37.737 38.678 -0.941 RESID 43 (F): H 8.337 8.337 8.970 -0.633 RESID 44 (S): N 117.203 117.203 113.220 3.983 RESID 44 (S): HA 2.967 2.967 2.617 0.350 RESID 44 (S): C 174.934 174.934 175.190 -0.256 RESID 44 (S): CA 61.159 61.159 59.686 1.473 RESID 44 (S): CB 62.353 62.353 61.498 0.855 RESID 44 (S): H 7.754 7.754 7.991 -0.237 RESID 45 (E): N 121.664 121.664 120.065 1.599 RESID 45 (E): HA 4.049 4.049 4.075 -0.026 RESID 45 (E): C 177.360 177.360 178.123 -0.763 RESID 45 (E): CA 57.739 57.739 57.922 -0.183 RESID 45 (E): CB 30.191 30.191 29.589 0.602 RESID 45 (E): H 6.884 6.884 7.366 -0.482 RESID 46 (Q): N 118.766 118.766 116.330 2.436 RESID 46 (Q): HA 3.948 3.948 4.228 -0.280 RESID 46 (Q): C 177.431 177.431 175.910 1.521 RESID 46 (Q): CA 58.372 58.372 56.046 2.326 RESID 46 (Q): CB 30.160 30.160 29.675 0.485 RESID 46 (Q): H 7.551 7.551 7.555 -0.004 RESID 47 (Y): N 117.012 117.012 113.321 3.691 RESID 47 (Y): HA 4.971 4.971 5.064 -0.093 RESID 47 (Y): CA 56.523 56.523 54.332 2.191 RESID 47 (Y): CB 38.479 38.479 37.321 1.158 RESID 47 (Y): H 7.426 7.426 7.072 0.354 RESID 48 (P): HA 4.388 4.388 4.559 -0.171 RESID 48 (P): C 176.927 176.927 177.524 -0.597 RESID 48 (P): CA 65.425 65.425 63.673 1.752 RESID 48 (P): CB 32.619 32.619 32.357 0.262 RESID 49 (Q): N 120.194 120.194 117.347 2.847 RESID 49 (Q): HA 4.369 4.369 4.297 0.072 RESID 49 (Q): C 174.438 174.438 174.662 -0.224 RESID 49 (Q): CA 56.832 56.832 55.641 1.191 RESID 49 (Q): CB 28.164 28.164 28.475 -0.311 RESID 49 (Q): H 9.624 9.624 8.620 1.004 RESID 50 (A): N 128.180 128.180 123.196 4.984 RESID 50 (A): HA 5.048 5.048 4.577 0.471 RESID 50 (A): C 174.685 174.685 175.667 -0.982 RESID 50 (A): CA 50.518 50.518 50.699 -0.180 RESID 50 (A): CB 22.754 22.754 22.272 0.482 RESID 50 (A): H 8.179 8.179 7.529 0.650 RESID 51 (D): N 121.032 121.032 120.950 0.082 RESID 51 (D): HA 5.102 5.102 4.576 0.526 RESID 51 (D): C 174.171 174.171 174.545 -0.374 RESID 51 (D): CA 53.515 53.515 53.250 0.265 RESID 51 (D): CB 44.782 44.782 43.047 1.735 RESID 51 (D): H 8.435 8.435 8.470 -0.035 RESID 52 (F): N 121.696 121.696 121.170 0.526 RESID 52 (F): HA 5.172 5.172 5.073 0.099 RESID 52 (F): C 174.110 174.110 174.039 0.071 RESID 52 (F): CA 57.189 57.189 56.176 1.013 RESID 52 (F): CB 42.291 42.291 38.650 3.641 RESID 52 (F): H 8.983 8.983 7.496 1.487 RESID 53 (Y): N 122.042 122.042 122.302 -0.260 RESID 53 (Y): HA 5.495 5.495 5.065 0.430 RESID 53 (Y): C 174.002 174.002 175.221 -1.219 RESID 53 (Y): CA 56.214 56.214 56.035 0.179 RESID 53 (Y): CB 46.407 46.407 41.622 4.785 RESID 53 (Y): H 9.362 9.362 8.826 0.536 RESID 54 (K): N 116.808 116.808 121.305 -4.497 RESID 54 (K): HA 5.505 5.505 4.763 0.742 RESID 54 (K): C 172.792 172.792 174.693 -1.901 RESID 54 (K): CA 53.943 53.943 54.472 -0.529 RESID 54 (K): CB 36.950 36.950 33.708 3.242 RESID 54 (K): H 8.463 8.463 8.965 -0.502 RESID 55 (L): N 123.826 123.826 122.344 1.482 RESID 55 (L): HA 4.472 4.472 4.474 -0.002 RESID 55 (L): C 171.652 171.652 175.905 -4.253 RESID 55 (L): CA 55.906 55.906 53.333 2.573 RESID 55 (L): CB 46.528 46.528 43.467 3.061 RESID 55 (L): H 8.688 8.688 8.691 -0.003 RESID 56 (D): N 127.169 127.169 118.142 9.027 RESID 56 (D): HA 4.130 4.130 5.083 -0.953 RESID 56 (D): C 177.692 177.692 177.487 0.205 RESID 56 (D): CA 54.074 54.074 52.991 1.083 RESID 56 (D): CB 41.388 41.388 43.812 -2.424 RESID 56 (D): H 8.595 8.595 8.650 -0.055 RESID 57 (V): N 123.562 123.562 121.218 2.344 RESID 57 (V): HA 3.491 3.491 4.227 -0.736 RESID 57 (V): C 175.413 175.413 176.371 -0.958 RESID 57 (V): CA 65.095 65.095 64.286 0.809 RESID 57 (V): CB 31.658 31.658 31.119 0.540 RESID 57 (V): H 8.712 8.712 8.914 -0.202 RESID 58 (D): N 120.070 120.070 118.742 1.328 RESID 58 (D): HA 4.827 4.827 4.606 0.221 RESID 58 (D): C 177.131 177.131 177.849 -0.718 RESID 58 (D): CA 57.693 57.693 56.853 0.840 RESID 58 (D): CB 40.827 40.827 40.797 0.030 RESID 58 (D): H 8.670 8.670 8.458 0.212 RESID 59 (E): N 120.889 120.889 118.586 2.303 RESID 59 (E): HA 4.358 4.358 4.488 -0.130 RESID 59 (E): C 176.606 176.606 177.475 -0.869 RESID 59 (E): CA 57.881 57.881 56.566 1.315 RESID 59 (E): CB 32.138 32.138 31.563 0.575 RESID 59 (E): H 7.616 7.616 7.748 -0.132 RESID 60 (L): N 122.457 122.457 121.394 1.063 RESID 60 (L): HA 4.916 4.916 4.755 0.161 RESID 60 (L): C 176.538 176.538 177.081 -0.543 RESID 60 (L): CA 52.864 52.864 53.005 -0.141 RESID 60 (L): CB 42.270 42.270 39.754 2.516 RESID 60 (L): H 7.690 7.690 8.318 -0.628 RESID 61 (G): N 112.065 112.065 109.490 2.575 RESID 61 (G): C 175.917 175.917 175.424 0.493 RESID 61 (G): CA 48.760 48.760 46.800 1.960 RESID 61 (G): H 8.267 8.267 7.821 0.446 RESID 62 (D): N 120.904 120.904 121.087 -0.183 RESID 62 (D): HA 4.302 4.302 4.376 -0.074 RESID 62 (D): C 178.355 178.355 178.075 0.280 RESID 62 (D): CA 57.045 57.045 57.909 -0.864 RESID 62 (D): CB 39.646 39.646 40.374 -0.728 RESID 62 (D): H 9.155 9.155 8.279 0.876 RESID 63 (V): N 121.465 121.465 119.166 2.299 RESID 63 (V): HA 3.310 3.310 3.758 -0.448 RESID 63 (V): C 178.724 178.724 176.576 2.148 RESID 63 (V): CA 65.878 65.878 65.183 0.695 RESID 63 (V): CB 31.718 31.718 31.810 -0.092 RESID 63 (V): H 7.263 7.263 7.670 -0.407 RESID 64 (A): N 123.341 123.341 120.937 2.404 RESID 64 (A): HA 3.774 3.774 2.902 0.872 RESID 64 (A): C 177.984 177.984 179.381 -1.397 RESID 64 (A): CA 56.326 56.326 54.665 1.661 RESID 64 (A): CB 18.296 18.296 17.664 0.632 RESID 64 (A): H 7.248 7.248 7.401 -0.153 RESID 65 (Q): N 118.749 118.749 117.404 1.345 RESID 65 (Q): HA 4.013 4.013 3.976 0.037 RESID 65 (Q): CA 59.524 59.524 58.537 0.987 RESID 65 (Q): CB 28.802 28.802 28.610 0.192 RESID 65 (Q): H 8.276 8.276 7.679 0.597 RESID 66 (K): N 120.950 120.950 120.503 0.447 RESID 66 (K): HA 4.033 4.033 4.070 -0.037 RESID 66 (K): C 176.439 176.439 178.090 -1.651 RESID 66 (K): CA 59.276 59.276 58.902 0.374 RESID 66 (K): CB 32.706 32.706 32.271 0.435 RESID 66 (K): H 7.984 7.984 7.790 0.194 RESID 67 (N): N 115.512 115.512 115.297 0.215 RESID 67 (N): HA 4.698 4.698 4.998 -0.300 RESID 67 (N): C 171.075 171.075 173.961 -2.886 RESID 67 (N): CA 54.555 54.555 53.440 1.115 RESID 67 (N): CB 40.572 40.572 38.908 1.664 RESID 67 (N): H 7.052 7.052 7.591 -0.539 RESID 68 (E): N 115.540 115.540 115.138 0.402 RESID 68 (E): HA 3.724 3.724 3.939 -0.215 RESID 68 (E): C 175.135 175.135 175.297 -0.162 RESID 68 (E): CA 57.472 57.472 57.001 0.471 RESID 68 (E): CB 27.320 27.320 27.234 0.086 RESID 68 (E): H 7.708 7.708 7.662 0.046 RESID 69 (V): N 121.037 121.037 119.799 1.238 RESID 69 (V): HA 3.891 3.891 3.912 -0.021 RESID 69 (V): C 174.845 174.845 175.919 -1.074 RESID 69 (V): CA 63.315 63.315 63.827 -0.512 RESID 69 (V): CB 31.259 31.259 31.321 -0.062 RESID 69 (V): H 7.786 7.786 8.254 -0.468 RESID 70 (S): N 123.071 123.071 122.719 0.352 RESID 70 (S): HA 4.453 4.453 4.581 -0.128 RESID 70 (S): C 172.450 172.450 174.169 -1.719 RESID 70 (S): CA 58.194 58.194 58.084 0.110 RESID 70 (S): CB 65.148 65.148 64.258 0.890 RESID 70 (S): H 8.556 8.556 8.350 0.206 RESID 71 (A): N 127.000 127.000 127.068 -0.068 RESID 71 (A): HA 4.554 4.554 4.731 -0.177 RESID 71 (A): C 175.018 175.018 175.439 -0.421 RESID 71 (A): CA 51.898 51.898 51.464 0.434 RESID 71 (A): CB 21.560 21.560 20.593 0.967 RESID 71 (A): H 7.884 7.884 8.104 -0.220 RESID 72 (M): N 120.240 120.240 122.280 -2.040 RESID 72 (M): HA 4.827 4.827 5.256 -0.429 RESID 72 (M): CA 57.888 57.888 51.675 6.213 RESID 72 (M): CB 36.102 36.102 32.064 4.038 RESID 72 (M): H 8.664 8.664 8.428 0.236 RESID 73 (P): HA 4.988 4.988 4.935 0.053 RESID 73 (P): C 175.162 175.162 176.274 -1.112 RESID 73 (P): CA 64.042 64.042 62.638 1.404 RESID 73 (P): CB 35.151 35.151 33.059 2.092 RESID 74 (T): N 114.942 114.942 114.743 0.199 RESID 74 (T): HA 4.995 4.995 4.698 0.297 RESID 74 (T): C 170.891 170.891 173.620 -2.729 RESID 74 (T): CA 63.926 63.926 62.346 1.580 RESID 74 (T): CB 73.856 73.856 70.964 2.892 RESID 74 (T): H 7.490 7.490 8.429 -0.939 RESID 75 (L): N 132.149 132.149 129.685 2.464 RESID 75 (L): HA 5.493 5.493 5.155 0.338 RESID 75 (L): C 174.331 174.331 174.926 -0.595 RESID 75 (L): CA 53.852 53.852 53.987 -0.135 RESID 75 (L): CB 45.160 45.160 43.419 1.741 RESID 75 (L): H 9.427 9.427 8.582 0.845 RESID 76 (L): N 124.814 124.814 125.102 -0.288 RESID 76 (L): HA 4.932 4.932 4.823 0.109 RESID 76 (L): C 173.732 173.732 175.722 -1.990 RESID 76 (L): CA 54.032 54.032 53.679 0.353 RESID 76 (L): CB 46.726 46.726 43.717 3.009 RESID 76 (L): H 9.240 9.240 8.985 0.255 RESID 77 (L): N 123.770 123.770 121.653 2.117 RESID 77 (L): HA 5.251 5.251 5.183 0.068 RESID 77 (L): C 174.442 174.442 176.287 -1.845 RESID 77 (L): CA 55.087 55.087 53.956 1.131 RESID 77 (L): CB 43.250 43.250 42.188 1.062 RESID 77 (L): H 8.175 8.175 7.960 0.215 RESID 78 (F): N 122.975 122.975 123.684 -0.709 RESID 78 (F): HA 5.397 5.397 4.868 0.529 RESID 78 (F): C 173.920 173.920 174.838 -0.918 RESID 78 (F): CA 56.867 56.867 57.187 -0.320 RESID 78 (F): CB 44.858 44.858 42.814 2.044 RESID 78 (F): H 9.742 9.742 9.418 0.324 RESID 79 (K): N 118.164 118.164 121.394 -3.230 RESID 79 (K): HA 4.817 4.817 5.081 -0.264 RESID 79 (K): C 177.194 177.194 176.191 1.003 RESID 79 (K): CA 57.980 57.980 54.913 3.067 RESID 79 (K): CB 37.031 37.031 35.306 1.726 RESID 79 (K): H 8.745 8.745 8.569 0.176 RESID 80 (N): N 126.660 126.660 124.712 1.948 RESID 80 (N): HA 4.291 4.291 4.393 -0.102 RESID 80 (N): C 174.868 174.868 175.983 -1.115 RESID 80 (N): CA 54.925 54.925 54.030 0.895 RESID 80 (N): CB 38.055 38.055 36.490 1.565 RESID 80 (N): H 8.893 8.893 9.293 -0.400 RESID 81 (G): N 103.991 103.991 106.066 -2.075 RESID 81 (G): C 172.724 172.724 174.307 -1.583 RESID 81 (G): CA 46.145 46.145 45.736 0.409 RESID 81 (G): H 8.639 8.639 8.851 -0.212 RESID 82 (K): N 120.266 120.266 119.743 0.523 RESID 82 (K): HA 4.937 4.937 4.436 0.501 RESID 82 (K): C 174.364 174.364 175.754 -1.390 RESID 82 (K): CA 55.602 55.602 55.604 -0.002 RESID 82 (K): CB 35.830 35.830 33.755 2.075 RESID 82 (K): H 7.576 7.576 8.231 -0.655 RESID 83 (E): N 126.445 126.445 116.131 10.314 RESID 83 (E): HA 3.867 3.867 3.657 0.210 RESID 83 (E): C 176.728 176.728 174.529 2.199 RESID 83 (E): CA 57.345 57.345 57.476 -0.131 RESID 83 (E): CB 30.927 30.927 28.995 1.931 RESID 83 (E): H 8.819 8.819 7.966 0.853 RESID 84 (V): N 123.147 123.147 118.094 5.053 RESID 84 (V): HA 4.417 4.417 4.187 0.230 RESID 84 (V): C 175.128 175.128 173.946 1.182 RESID 84 (V): CA 61.453 61.453 62.012 -0.559 RESID 84 (V): CB 33.692 33.692 34.427 -0.735 RESID 84 (V): H 9.258 9.258 8.249 1.009 RESID 85 (A): N 122.281 122.281 121.717 0.564 RESID 85 (A): HA 4.414 4.414 4.592 -0.178 RESID 85 (A): C 173.291 173.291 174.693 -1.402 RESID 85 (A): CA 53.133 53.133 51.662 1.471 RESID 85 (A): CB 22.544 22.544 21.740 0.804 RESID 85 (A): H 7.573 7.573 7.590 -0.017 RESID 86 (K): N 120.704 120.704 120.888 -0.184 RESID 86 (K): HA 4.933 4.933 4.491 0.442 RESID 86 (K): C 174.506 174.506 174.398 0.108 RESID 86 (K): CA 55.860 55.860 56.047 -0.188 RESID 86 (K): CB 35.979 35.979 34.742 1.237 RESID 86 (K): H 8.014 8.014 8.404 -0.390 RESID 87 (V): N 126.817 126.817 126.876 -0.059 RESID 87 (V): HA 4.276 4.276 4.438 -0.162 RESID 87 (V): C 174.002 174.002 174.163 -0.161 RESID 87 (V): CA 62.070 62.070 60.006 2.064 RESID 87 (V): CB 34.958 34.958 34.610 0.348 RESID 87 (V): H 9.186 9.186 9.057 0.129 RESID 88 (V): N 129.683 129.683 124.666 5.017 RESID 88 (V): HA 4.446 4.446 4.364 0.082 RESID 88 (V): C 175.594 175.594 175.212 0.382 RESID 88 (V): CA 62.462 62.462 61.276 1.186 RESID 88 (V): CB 33.275 33.275 31.471 1.804 RESID 88 (V): H 9.026 9.026 8.479 0.547 RESID 89 (G): N 114.918 114.918 112.779 2.139 RESID 89 (G): CA 44.014 44.014 45.516 -1.502 RESID 89 (G): H 8.298 8.298 7.649 0.649 RESID 90 (A): HA 4.227 4.227 4.210 0.017 RESID 90 (A): C 174.279 174.279 176.661 -2.382 RESID 90 (A): CA 50.915 50.915 52.187 -1.272 RESID 90 (A): CB 18.480 18.480 17.892 0.588 RESID 91 (N): N 121.022 121.022 122.053 -1.031 RESID 91 (N): HA 5.114 5.114 4.973 0.141 RESID 91 (N): CA 50.500 50.500 50.394 0.106 RESID 91 (N): CB 39.514 39.514 38.796 0.718 RESID 91 (N): H 7.360 7.360 7.944 -0.584 RESID 92 (P): HA 4.116 4.116 4.132 -0.016 RESID 92 (P): CA 63.392 63.392 64.244 -0.852 RESID 93 (A): HA 4.074 4.074 4.246 -0.172 RESID 93 (A): C 179.673 179.673 178.937 0.736 RESID 93 (A): CA 55.353 55.353 53.653 1.700 RESID 93 (A): CB 18.455 18.455 18.494 -0.039 RESID 94 (A): N 121.514 121.514 120.695 0.819 RESID 94 (A): HA 4.064 4.064 4.112 -0.048 RESID 94 (A): C 180.373 180.373 179.079 1.294 RESID 94 (A): CA 55.418 55.418 54.094 1.324 RESID 94 (A): CB 19.268 19.268 18.178 1.090 RESID 94 (A): H 7.228 7.228 8.049 -0.821 RESID 95 (I): N 120.330 120.330 119.663 0.667 RESID 95 (I): HA 3.358 3.358 3.658 -0.300 RESID 95 (I): C 175.639 175.639 176.874 -1.235 RESID 95 (I): CA 66.564 66.564 62.556 4.008 RESID 95 (I): CB 38.854 38.854 37.762 1.092 RESID 95 (I): H 7.738 7.738 7.518 0.220 RESID 96 (K): N 119.846 119.846 118.842 1.004 RESID 96 (K): HA 3.144 3.144 4.027 -0.883 RESID 96 (K): C 177.288 177.288 179.199 -1.911 RESID 96 (K): CA 60.420 60.420 59.122 1.298 RESID 96 (K): CB 32.612 32.612 31.450 1.163 RESID 96 (K): H 8.087 8.087 7.900 0.187 RESID 97 (Q): N 116.484 116.484 119.535 -3.051 RESID 97 (Q): HA 3.848 3.848 4.059 -0.211 RESID 97 (Q): C 177.461 177.461 178.087 -0.626 RESID 97 (Q): CA 59.069 59.069 58.984 0.085 RESID 97 (Q): CB 28.799 28.799 28.331 0.468 RESID 97 (Q): H 7.700 7.700 7.697 0.003 RESID 98 (A): N 121.852 121.852 121.065 0.787 RESID 98 (A): HA 3.921 3.921 4.134 -0.213 RESID 98 (A): C 174.452 174.452 179.579 -5.127 RESID 98 (A): CA 55.207 55.207 54.681 0.526 RESID 98 (A): CB 18.356 18.356 18.612 -0.256 RESID 98 (A): H 7.456 7.456 7.530 -0.074 RESID 99 (I): N 118.810 118.810 118.270 0.540 RESID 99 (I): HA 3.037 3.037 3.862 -0.825 RESID 99 (I): C 176.476 176.476 177.236 -0.760 RESID 99 (I): CA 65.925 65.925 62.934 2.991 RESID 99 (I): CB 38.622 38.622 37.494 1.128 RESID 99 (I): H 7.692 7.692 8.443 -0.751 RESID 100 (A): N 120.478 120.478 122.039 -1.561 RESID 100 (A): HA 3.713 3.713 4.249 -0.536 RESID 100 (A): C 179.910 179.910 178.481 1.429 RESID 100 (A): CA 55.491 55.491 53.585 1.906 RESID 100 (A): CB 18.656 18.656 19.395 -0.739 RESID 100 (A): H 8.164 8.164 8.137 0.027 RESID 101 (A): N 116.616 116.616 120.953 -4.337 RESID 101 (A): HA 4.084 4.084 4.091 -0.007 RESID 101 (A): C 177.705 177.705 178.834 -1.129 RESID 101 (A): CA 54.113 54.113 54.340 -0.228 RESID 101 (A): CB 19.576 19.576 19.302 0.274 RESID 101 (A): H 7.649 7.649 7.918 -0.269 RESID 102 (N): N 114.293 114.293 115.816 -1.523 RESID 102 (N): HA 4.753 4.753 4.817 -0.064 RESID 102 (N): C 172.210 172.210 176.290 -4.080 RESID 102 (N): CA 54.809 54.809 53.361 1.448 RESID 102 (N): CB 43.388 43.388 39.499 3.889 RESID 102 (N): H 7.110 7.110 7.796 -0.686 N HA C CA CB H RESID 3 (T): 4.091 -0.296 -1.050 0.815 0.361 -0.804 RESID 4 (Q): 5.336 -0.080 1.650 0.690 -0.543 0.687 RESID 5 (F): 4.366 0.214 -0.460 2.985 -0.822 0.268 RESID 6 (K): 3.844 0.142 0.849 0.333 0.741 1.310 RESID 7 (T): -0.423 0.055 -1.371 -0.030 0.786 0.056 RESID 8 (A): -1.109 -0.365 -0.936 0.373 0.541 0.067 RESID 9 (S): -0.509 -0.007 -0.148 -0.033 0.080 -0.225 RESID 10 (E): 2.034 0.175 0.002 0.578 2.659 -0.038 RESID 11 (F): 1.670 -0.732 -0.036 0.380 -1.038 -0.964 RESID 12 (D): -0.333 -0.025 -0.210 0.047 0.102 -0.946 RESID 13 (S): -1.600 -0.081 -0.365 0.520 0.490 -0.427 RESID 14 (A): 1.408 -0.416 -0.278 0.213 0.602 0.510 RESID 15 (I): -6.551 -0.026 -1.432 0.100 1.353 -0.798 RESID 16 (A): 1.808 -0.316 -1.384 0.178 0.087 -0.835 RESID 17 (Q): -3.141 0.019 -0.023 0.778 5.040 -0.417 RESID 18 (D): 2.707 0.474 -0.023 ----- 0.062 -0.100 RESID 19 (K): 4.187 -0.168 -2.342 0.837 -0.507 0.328 RESID 20 (L): -2.707 0.182 -1.377 2.446 1.044 -0.269 RESID 21 (V): 0.506 -0.032 -0.959 0.630 1.750 0.274 RESID 22 (V): 1.949 -0.289 0.444 1.134 0.976 0.630 RESID 23 (V): -5.010 -0.661 0.139 1.221 -0.978 1.362 RESID 24 (A): 4.492 -0.575 -2.210 2.120 -1.277 0.709 RESID 25 (F): -0.413 0.429 -0.661 -0.983 1.011 0.503 RESID 26 (Y): -1.606 0.460 -3.651 0.382 -0.128 0.311 RESID 27 (A): -1.705 -0.528 1.280 0.225 2.410 -1.824 RESID 28 (T): -0.242 -0.079 -1.006 -0.214 0.284 2.207 RESID 29 (W): -1.624 -0.338 ----- -0.288 1.194 -0.325 RESID 30 (C): ----- -1.052 ----- 1.271 7.270 ----- RESID 31 (G): ----- ----- ----- 1.950 ----- ----- RESID 32 (P): ----- 0.035 -1.067 1.067 1.091 ----- RESID 33 (C): -3.844 0.793 ----- 2.880 9.194 -0.193 RESID 34 (K): ----- -0.032 -0.974 0.854 0.526 ----- RESID 35 (M): -1.062 0.066 -0.774 -0.795 0.123 -0.196 RESID 36 (I): -5.006 0.410 -0.351 -2.026 2.142 -0.726 RESID 37 (A): 1.438 -0.377 ----- 1.218 -0.464 -0.234 RESID 38 (P): ----- -0.304 -0.082 0.320 -0.129 ----- RESID 39 (M): 0.666 -0.455 -4.641 0.520 -0.121 -0.269 RESID 40 (I): -1.773 -0.118 -0.511 -0.582 -1.448 -1.400 RESID 41 (E): 0.197 -0.163 0.390 0.490 0.726 -0.400 RESID 42 (K): 0.517 -0.091 0.333 1.006 -0.255 -0.091 RESID 43 (F): 1.856 0.283 0.277 -1.409 -0.941 -0.633 RESID 44 (S): 3.983 0.350 -0.256 1.473 0.855 -0.237 RESID 45 (E): 1.599 -0.026 -0.763 -0.183 0.602 -0.482 RESID 46 (Q): 2.436 -0.280 1.521 2.326 0.485 -0.004 RESID 47 (Y): 3.691 -0.093 ----- 2.191 1.158 0.354 RESID 48 (P): ----- -0.171 -0.597 1.752 0.262 ----- RESID 49 (Q): 2.847 0.072 -0.224 1.191 -0.311 1.004 RESID 50 (A): 4.984 0.471 -0.982 -0.180 0.482 0.650 RESID 51 (D): 0.082 0.526 -0.374 0.265 1.735 -0.035 RESID 52 (F): 0.526 0.099 0.071 1.013 3.641 1.487 RESID 53 (Y): -0.260 0.430 -1.219 0.179 4.785 0.536 RESID 54 (K): -4.497 0.742 -1.901 -0.529 3.242 -0.502 RESID 55 (L): 1.482 -0.002 -4.253 2.573 3.061 -0.003 RESID 56 (D): 9.027 -0.953 0.205 1.083 -2.424 -0.055 RESID 57 (V): 2.344 -0.736 -0.958 0.809 0.540 -0.202 RESID 58 (D): 1.328 0.221 -0.718 0.840 0.030 0.212 RESID 59 (E): 2.303 -0.130 -0.869 1.315 0.575 -0.132 RESID 60 (L): 1.063 0.161 -0.543 -0.141 2.516 -0.628 RESID 61 (G): 2.575 ----- 0.493 1.960 ----- 0.446 RESID 62 (D): -0.183 -0.074 0.280 -0.864 -0.728 0.876 RESID 63 (V): 2.299 -0.448 2.148 0.695 -0.092 -0.407 RESID 64 (A): 2.404 0.872 -1.397 1.661 0.632 -0.153 RESID 65 (Q): 1.345 0.037 ----- 0.987 0.192 0.597 RESID 66 (K): 0.447 -0.037 -1.651 0.374 0.435 0.194 RESID 67 (N): 0.215 -0.300 -2.886 1.115 1.664 -0.539 RESID 68 (E): 0.402 -0.215 -0.162 0.471 0.086 0.046 RESID 69 (V): 1.238 -0.021 -1.074 -0.512 -0.062 -0.468 RESID 70 (S): 0.352 -0.128 -1.719 0.110 0.890 0.206 RESID 71 (A): -0.068 -0.177 -0.421 0.434 0.967 -0.220 RESID 72 (M): -2.040 -0.429 ----- 6.213 4.038 0.236 RESID 73 (P): ----- 0.053 -1.112 1.404 2.092 ----- RESID 74 (T): 0.199 0.297 -2.729 1.580 2.892 -0.939 RESID 75 (L): 2.464 0.338 -0.595 -0.135 1.741 0.845 RESID 76 (L): -0.288 0.109 -1.990 0.353 3.009 0.255 RESID 77 (L): 2.117 0.068 -1.845 1.131 1.062 0.215 RESID 78 (F): -0.709 0.529 -0.918 -0.320 2.044 0.324 RESID 79 (K): -3.230 -0.264 1.003 3.067 1.726 0.176 RESID 80 (N): 1.948 -0.102 -1.115 0.895 1.565 -0.400 RESID 81 (G): -2.075 ----- -1.583 0.409 ----- -0.212 RESID 82 (K): 0.523 0.501 -1.390 -0.002 2.075 -0.655 RESID 83 (E): 10.314 0.210 2.199 -0.131 1.931 0.853 RESID 84 (V): 5.053 0.230 1.182 -0.559 -0.735 1.009 RESID 85 (A): 0.564 -0.178 -1.402 1.471 0.804 -0.017 RESID 86 (K): -0.184 0.442 0.108 -0.188 1.237 -0.390 RESID 87 (V): -0.059 -0.162 -0.161 2.064 0.348 0.129 RESID 88 (V): 5.017 0.082 0.382 1.186 1.804 0.547 RESID 89 (G): 2.139 ----- ----- -1.502 ----- 0.649 RESID 90 (A): ----- 0.017 -2.382 -1.272 0.588 ----- RESID 91 (N): -1.031 0.141 ----- 0.106 0.718 -0.584 RESID 92 (P): ----- -0.016 ----- -0.852 ----- ----- RESID 93 (A): ----- -0.172 0.736 1.700 -0.039 ----- RESID 94 (A): 0.819 -0.048 1.294 1.324 1.090 -0.821 RESID 95 (I): 0.667 -0.300 -1.235 4.008 1.092 0.220 RESID 96 (K): 1.004 -0.883 -1.911 1.298 1.163 0.187 RESID 97 (Q): -3.051 -0.211 -0.626 0.085 0.468 0.003 RESID 98 (A): 0.787 -0.213 -5.127 0.526 -0.256 -0.074 RESID 99 (I): 0.540 -0.825 -0.760 2.991 1.128 -0.751 RESID 100 (A): -1.561 -0.536 1.429 1.906 -0.739 0.027 RESID 101 (A): -4.337 -0.007 -1.129 -0.228 0.274 -0.269 RESID 102 (N): -1.523 -0.064 -4.080 1.448 3.889 -0.686 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 91 Average Difference: -0.707 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 105 Average Difference: 0.045 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.542 ppm Count: 89 Average Difference: 0.730 +/- 1.366 ppm DATA CS_STAT_INFO CA RMS: 1.409 ppm Count: 100 Average Difference: -0.742 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.965 ppm Count: 96 Average Difference: -0.999 +/- 1.702 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 91 Average Difference: 0.004 +/- 0.635 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 127.071 -1.089 RESID 2 (V): HA 4.054 4.054 4.443 -0.389 RESID 2 (V): CA 61.397 61.397 61.093 0.304 RESID 2 (V): CB 32.844 32.844 32.792 0.052 RESID 2 (V): H 8.576 8.576 8.277 0.299 RESID 3 (T): N 126.926 126.926 122.496 4.430 RESID 3 (T): HA 4.120 4.120 4.395 -0.275 RESID 3 (T): C 172.671 172.671 173.465 -0.794 RESID 3 (T): CA 64.010 64.010 63.243 0.767 RESID 3 (T): CB 70.030 70.030 70.259 -0.229 RESID 3 (T): H 7.787 7.787 8.371 -0.584 RESID 4 (Q): N 128.743 128.743 123.315 5.428 RESID 4 (Q): HA 4.726 4.726 4.708 0.018 RESID 4 (Q): C 176.254 176.254 174.993 1.261 RESID 4 (Q): CA 54.925 54.925 54.193 0.732 RESID 4 (Q): CB 30.039 30.039 30.014 0.025 RESID 4 (Q): H 8.976 8.976 8.330 0.646 RESID 5 (F): N 127.295 127.295 123.591 3.704 RESID 5 (F): HA 4.793 4.793 4.528 0.265 RESID 5 (F): C 175.627 175.627 176.478 -0.851 RESID 5 (F): CA 59.080 59.080 56.229 2.851 RESID 5 (F): CB 41.083 41.083 41.633 -0.550 RESID 5 (F): H 8.434 8.434 8.112 0.322 RESID 6 (K): N 120.464 120.464 115.789 4.675 RESID 6 (K): HA 4.623 4.623 4.488 0.135 RESID 6 (K): C 176.504 176.504 175.659 0.845 RESID 6 (K): CA 56.526 56.526 55.995 0.531 RESID 6 (K): CB 34.660 34.660 34.128 0.532 RESID 6 (K): H 9.821 9.821 8.518 1.303 RESID 7 (T): N 108.286 108.286 109.937 -1.651 RESID 7 (T): HA 4.738 4.738 4.637 0.101 RESID 7 (T): C 173.410 173.410 174.861 -1.451 RESID 7 (T): CA 59.287 59.287 60.370 -1.083 RESID 7 (T): CB 73.138 73.138 72.172 0.966 RESID 7 (T): H 7.467 7.467 7.462 0.005 RESID 8 (A): N 125.007 125.007 125.461 -0.454 RESID 8 (A): HA 3.705 3.705 4.104 -0.399 RESID 8 (A): C 178.859 178.859 179.884 -1.025 RESID 8 (A): CA 55.453 55.453 55.296 0.157 RESID 8 (A): CB 18.689 18.689 18.273 0.416 RESID 8 (A): H 9.038 9.038 8.867 0.171 RESID 9 (S): N 113.408 113.408 114.040 -0.632 RESID 9 (S): HA 4.124 4.124 4.176 -0.052 RESID 9 (S): C 176.575 176.575 176.745 -0.170 RESID 9 (S): CA 61.528 61.528 61.376 0.152 RESID 9 (S): CB 62.703 62.703 62.495 0.208 RESID 9 (S): H 8.159 8.159 8.379 -0.220 RESID 10 (E): N 123.005 123.005 121.021 1.984 RESID 10 (E): HA 3.853 3.853 3.699 0.154 RESID 10 (E): C 178.294 178.294 178.397 -0.103 RESID 10 (E): CA 59.266 59.266 58.733 0.533 RESID 10 (E): CB 31.536 31.536 28.792 2.744 RESID 10 (E): H 7.552 7.552 7.739 -0.187 RESID 11 (F): N 121.633 121.633 119.996 1.637 RESID 11 (F): HA 2.864 2.864 3.757 -0.893 RESID 11 (F): C 176.786 176.786 176.859 -0.073 RESID 11 (F): CA 61.182 61.182 60.921 0.261 RESID 11 (F): CB 38.202 38.202 39.184 -0.982 RESID 11 (F): H 6.632 6.632 7.558 -0.926 RESID 12 (D): N 118.991 118.991 119.331 -0.340 RESID 12 (D): HA 3.841 3.841 3.733 0.108 RESID 12 (D): C 178.286 178.286 178.486 -0.200 RESID 12 (D): CA 57.547 57.547 57.465 0.082 RESID 12 (D): CB 40.790 40.790 40.635 0.155 RESID 12 (D): H 7.687 7.687 8.509 -0.822 RESID 13 (S): N 112.966 112.966 114.322 -1.356 RESID 13 (S): HA 4.022 4.022 4.139 -0.117 RESID 13 (S): C 175.827 175.827 175.582 0.245 RESID 13 (S): CA 61.410 61.410 60.752 0.658 RESID 13 (S): CB 63.499 63.499 63.226 0.273 RESID 13 (S): H 7.563 7.563 8.096 -0.533 RESID 14 (A): N 124.823 124.823 122.405 2.418 RESID 14 (A): HA 4.025 4.025 4.466 -0.441 RESID 14 (A): C 179.909 179.909 179.931 -0.022 RESID 14 (A): CA 54.710 54.710 54.282 0.428 RESID 14 (A): CB 19.286 19.286 19.118 0.168 RESID 14 (A): H 7.671 7.671 7.084 0.587 RESID 15 (I): N 108.002 108.002 115.008 -7.006 RESID 15 (I): HA 3.721 3.721 3.791 -0.070 RESID 15 (I): C 175.512 175.512 176.955 -1.443 RESID 15 (I): CA 64.058 64.058 64.076 -0.018 RESID 15 (I): CB 38.277 38.277 37.075 1.202 RESID 15 (I): H 7.195 7.195 8.177 -0.982 RESID 16 (A): N 123.051 123.051 120.848 2.203 RESID 16 (A): HA 4.013 4.013 4.275 -0.262 RESID 16 (A): C 176.636 176.636 178.081 -1.445 RESID 16 (A): CA 52.318 52.318 52.569 -0.251 RESID 16 (A): CB 18.956 18.956 18.558 0.398 RESID 16 (A): H 6.623 6.623 7.456 -0.833 RESID 17 (Q): N 116.236 116.236 119.263 -3.027 RESID 17 (Q): HA 4.198 4.198 4.232 -0.034 RESID 17 (Q): C 174.965 174.965 174.912 0.053 RESID 17 (Q): CA 56.422 56.422 55.254 1.168 RESID 17 (Q): CB 34.338 34.338 29.440 4.898 RESID 17 (Q): H 7.140 7.140 7.591 -0.451 RESID 18 (D): N 123.905 123.905 121.501 2.404 RESID 18 (D): HA 4.998 4.998 4.872 0.126 RESID 18 (D): C 174.817 174.817 175.531 -0.714 RESID 18 (D): CB 39.414 39.414 40.276 -0.862 RESID 18 (D): H 8.651 8.651 8.643 0.008 RESID 19 (K): N 119.499 119.499 118.238 1.261 RESID 19 (K): HA 4.384 4.384 4.544 -0.160 RESID 19 (K): C 172.740 172.740 174.715 -1.975 RESID 19 (K): CA 55.163 55.163 53.803 1.360 RESID 19 (K): CB 34.721 34.721 35.630 -0.909 RESID 19 (K): H 7.950 7.950 7.715 0.235 RESID 20 (L): N 121.877 121.877 125.005 -3.128 RESID 20 (L): HA 4.972 4.972 4.669 0.303 RESID 20 (L): C 173.937 173.937 175.413 -1.476 RESID 20 (L): CA 57.132 57.132 54.553 2.579 RESID 20 (L): CB 42.012 42.012 41.398 0.614 RESID 20 (L): H 8.641 8.641 8.791 -0.150 RESID 21 (V): N 129.812 129.812 128.719 1.093 RESID 21 (V): HA 4.439 4.439 4.492 -0.053 RESID 21 (V): C 173.493 173.493 174.445 -0.952 RESID 21 (V): CA 62.510 62.510 61.537 0.973 RESID 21 (V): CB 34.732 34.732 33.149 1.583 RESID 21 (V): H 9.263 9.263 9.020 0.243 RESID 22 (V): N 131.684 131.684 129.545 2.139 RESID 22 (V): HA 4.408 4.408 4.871 -0.463 RESID 22 (V): C 174.331 174.331 173.870 0.461 RESID 22 (V): CA 61.561 61.561 59.931 1.631 RESID 22 (V): CB 33.630 33.630 32.685 0.945 RESID 22 (V): H 9.006 9.006 8.968 0.038 RESID 23 (V): N 126.475 126.475 130.439 -3.964 RESID 23 (V): HA 4.422 4.422 5.206 -0.784 RESID 23 (V): C 174.342 174.342 174.168 0.174 RESID 23 (V): CA 61.672 61.672 60.107 1.565 RESID 23 (V): CB 34.042 34.042 34.494 -0.452 RESID 23 (V): H 9.551 9.551 8.898 0.653 RESID 24 (A): N 131.649 131.649 128.199 3.450 RESID 24 (A): HA 4.953 4.953 5.465 -0.512 RESID 24 (A): C 174.683 174.683 176.778 -2.095 RESID 24 (A): CA 51.712 51.712 49.735 1.977 RESID 24 (A): CB 20.149 20.149 21.588 -1.439 RESID 24 (A): H 8.991 8.991 8.496 0.495 RESID 25 (F): N 124.535 124.535 125.848 -1.313 RESID 25 (F): HA 5.002 5.002 4.817 0.185 RESID 25 (F): C 174.231 174.231 174.195 0.036 RESID 25 (F): CA 58.196 58.196 58.245 -0.049 RESID 25 (F): CB 40.231 40.231 38.093 2.138 RESID 25 (F): H 9.231 9.231 8.479 0.752 RESID 26 (Y): N 121.986 121.986 123.533 -1.547 RESID 26 (Y): HA 5.112 5.112 4.702 0.410 RESID 26 (Y): C 170.727 170.727 173.902 -3.175 RESID 26 (Y): CA 55.240 55.240 56.838 -1.598 RESID 26 (Y): CB 43.023 43.023 43.834 -0.811 RESID 26 (Y): H 8.869 8.869 8.961 -0.092 RESID 27 (A): N 117.474 117.474 120.447 -2.973 RESID 27 (A): HA 4.329 4.329 4.330 -0.001 RESID 27 (A): C 178.755 178.755 176.016 2.739 RESID 27 (A): CA 50.966 50.966 51.266 -0.300 RESID 27 (A): CB 22.735 22.735 20.535 2.200 RESID 27 (A): H 6.235 6.235 8.118 -1.883 RESID 28 (T): N 119.624 119.624 110.148 9.476 RESID 28 (T): HA 3.907 3.907 4.137 -0.230 RESID 28 (T): C 174.360 174.360 174.305 0.055 RESID 28 (T): CA 65.865 65.865 63.335 2.530 RESID 28 (T): CB 69.336 69.336 69.008 0.328 RESID 28 (T): H 10.381 10.381 8.054 2.327 RESID 29 (W): N 115.983 115.983 119.283 -3.300 RESID 29 (W): HA 4.590 4.590 5.051 -0.461 RESID 29 (W): CA 53.924 53.924 53.303 0.621 RESID 29 (W): CB 29.460 29.460 27.719 1.741 RESID 29 (W): H 6.472 6.472 6.582 -0.110 RESID 30 (C): HA 3.857 3.857 4.973 -1.116 RESID 30 (C): CA 58.536 58.536 57.388 1.148 RESID 30 (C): CB 37.005 37.005 30.090 6.915 RESID 31 (G): CA 48.989 48.989 47.754 1.235 RESID 32 (P): HA 4.398 4.398 4.299 0.099 RESID 32 (P): C 177.189 177.189 178.489 -1.300 RESID 32 (P): CA 65.366 65.366 64.866 0.500 RESID 32 (P): CB 32.289 32.289 31.189 1.100 RESID 33 (C): N 111.468 111.468 113.843 -2.375 RESID 33 (C): HA 4.223 4.223 4.328 -0.105 RESID 33 (C): CA 65.801 65.801 62.537 3.264 RESID 33 (C): CB 34.949 34.949 26.345 8.604 RESID 33 (C): H 7.991 7.991 8.612 -0.621 RESID 34 (K): HA 3.968 3.968 3.991 -0.023 RESID 34 (K): C 178.052 178.052 178.914 -0.862 RESID 34 (K): CA 59.661 59.661 59.179 0.482 RESID 34 (K): CB 32.513 32.513 32.140 0.373 RESID 35 (M): N 117.236 117.236 116.906 0.330 RESID 35 (M): HA 4.194 4.194 4.213 -0.019 RESID 35 (M): C 177.451 177.451 178.198 -0.747 RESID 35 (M): CA 57.938 57.938 58.415 -0.477 RESID 35 (M): CB 32.628 32.628 32.880 -0.252 RESID 35 (M): H 7.326 7.326 7.605 -0.279 RESID 36 (I): N 113.758 113.758 119.513 -5.755 RESID 36 (I): HA 4.345 4.345 3.859 0.486 RESID 36 (I): C 176.183 176.183 176.488 -0.305 RESID 36 (I): CA 60.656 60.656 62.550 -1.894 RESID 36 (I): CB 39.657 39.657 37.398 2.259 RESID 36 (I): H 7.315 7.315 7.950 -0.635 RESID 37 (A): N 126.738 126.738 124.007 2.731 RESID 37 (A): HA 4.095 4.095 3.969 0.126 RESID 37 (A): CA 57.562 57.562 56.857 0.705 RESID 37 (A): CB 15.912 15.912 16.168 -0.256 RESID 37 (A): H 7.447 7.447 7.669 -0.222 RESID 38 (P): HA 4.270 4.270 4.184 0.086 RESID 38 (P): C 178.922 178.922 178.533 0.389 RESID 38 (P): CA 65.743 65.743 65.345 0.398 RESID 38 (P): CB 31.224 31.224 31.278 -0.054 RESID 39 (M): N 118.310 118.310 118.199 0.111 RESID 39 (M): HA 3.859 3.859 3.870 -0.011 RESID 39 (M): C 174.441 174.441 178.324 -3.883 RESID 39 (M): CA 58.390 58.390 57.952 0.438 RESID 39 (M): CB 31.394 31.394 31.410 -0.016 RESID 39 (M): H 7.063 7.063 7.200 -0.137 RESID 40 (I): N 119.013 119.013 118.070 0.943 RESID 40 (I): HA 3.595 3.595 3.343 0.252 RESID 40 (I): C 177.267 177.267 177.703 -0.436 RESID 40 (I): CA 64.393 64.393 64.285 0.108 RESID 40 (I): CB 36.259 36.259 37.128 -0.869 RESID 40 (I): H 7.752 7.752 8.515 -0.763 RESID 41 (E): N 119.530 119.530 120.687 -1.157 RESID 41 (E): HA 3.572 3.572 3.764 -0.192 RESID 41 (E): C 179.597 179.597 178.831 0.766 RESID 41 (E): CA 59.878 59.878 58.977 0.901 RESID 41 (E): CB 29.900 29.900 28.997 0.903 RESID 41 (E): H 7.442 7.442 7.528 -0.086 RESID 42 (K): N 122.053 122.053 120.530 1.523 RESID 42 (K): HA 3.932 3.932 4.050 -0.118 RESID 42 (K): C 179.390 179.390 179.213 0.177 RESID 42 (K): CA 59.532 59.532 59.338 0.194 RESID 42 (K): CB 31.281 31.281 32.193 -0.912 RESID 42 (K): H 7.428 7.428 7.737 -0.309 RESID 43 (F): N 120.250 120.250 117.110 3.140 RESID 43 (F): HA 4.639 4.639 4.437 0.202 RESID 43 (F): C 177.337 177.337 176.792 0.545 RESID 43 (F): CA 59.331 59.331 58.583 0.748 RESID 43 (F): CB 37.737 37.737 38.088 -0.351 RESID 43 (F): H 8.337 8.337 8.345 -0.008 RESID 44 (S): N 117.203 117.203 113.275 3.928 RESID 44 (S): HA 2.967 2.967 3.984 -1.017 RESID 44 (S): C 174.934 174.934 175.282 -0.348 RESID 44 (S): CA 61.159 61.159 59.596 1.563 RESID 44 (S): CB 62.353 62.353 62.980 -0.627 RESID 44 (S): H 7.754 7.754 7.733 0.021 RESID 45 (E): N 121.664 121.664 121.359 0.305 RESID 45 (E): HA 4.049 4.049 4.362 -0.313 RESID 45 (E): C 177.360 177.360 177.028 0.332 RESID 45 (E): CA 57.739 57.739 58.188 -0.449 RESID 45 (E): CB 30.191 30.191 30.247 -0.056 RESID 45 (E): H 6.884 6.884 7.945 -1.061 RESID 46 (Q): N 118.766 118.766 116.277 2.489 RESID 46 (Q): HA 3.948 3.948 4.588 -0.640 RESID 46 (Q): C 177.431 177.431 174.992 2.439 RESID 46 (Q): CA 58.372 58.372 54.642 3.730 RESID 46 (Q): CB 30.160 30.160 28.629 1.531 RESID 46 (Q): H 7.551 7.551 7.581 -0.030 RESID 47 (Y): N 117.012 117.012 118.319 -1.307 RESID 47 (Y): HA 4.971 4.971 4.975 -0.004 RESID 47 (Y): CA 56.523 56.523 52.867 3.656 RESID 47 (Y): CB 38.479 38.479 37.510 0.969 RESID 47 (Y): H 7.426 7.426 8.017 -0.591 RESID 48 (P): HA 4.388 4.388 4.163 0.225 RESID 48 (P): C 176.927 176.927 177.184 -0.257 RESID 48 (P): CA 65.425 65.425 64.728 0.697 RESID 48 (P): CB 32.619 32.619 31.917 0.702 RESID 49 (Q): N 120.194 120.194 115.914 4.280 RESID 49 (Q): HA 4.369 4.369 4.415 -0.046 RESID 49 (Q): C 174.438 174.438 174.090 0.348 RESID 49 (Q): CA 56.832 56.832 54.411 2.421 RESID 49 (Q): CB 28.164 28.164 28.735 -0.571 RESID 49 (Q): H 9.624 9.624 8.301 1.323 RESID 50 (A): N 128.180 128.180 121.101 7.079 RESID 50 (A): HA 5.048 5.048 4.395 0.653 RESID 50 (A): C 174.685 174.685 175.310 -0.625 RESID 50 (A): CA 50.518 50.518 50.339 0.179 RESID 50 (A): CB 22.754 22.754 21.641 1.113 RESID 50 (A): H 8.179 8.179 6.916 1.263 RESID 51 (D): N 121.032 121.032 120.946 0.086 RESID 51 (D): HA 5.102 5.102 4.829 0.273 RESID 51 (D): C 174.171 174.171 174.151 0.020 RESID 51 (D): CA 53.515 53.515 53.259 0.256 RESID 51 (D): CB 44.782 44.782 43.797 0.985 RESID 51 (D): H 8.435 8.435 8.556 -0.121 RESID 52 (F): N 121.696 121.696 123.800 -2.104 RESID 52 (F): HA 5.172 5.172 4.792 0.380 RESID 52 (F): C 174.110 174.110 173.795 0.315 RESID 52 (F): CA 57.189 57.189 55.904 1.285 RESID 52 (F): CB 42.291 42.291 40.054 2.237 RESID 52 (F): H 8.983 8.983 8.974 0.009 RESID 53 (Y): N 122.042 122.042 123.989 -1.947 RESID 53 (Y): HA 5.495 5.495 5.213 0.282 RESID 53 (Y): C 174.002 174.002 174.541 -0.539 RESID 53 (Y): CA 56.214 56.214 55.461 0.753 RESID 53 (Y): CB 46.407 46.407 41.429 4.978 RESID 53 (Y): H 9.362 9.362 9.377 -0.015 RESID 54 (K): N 116.808 116.808 122.644 -5.836 RESID 54 (K): HA 5.505 5.505 4.669 0.836 RESID 54 (K): C 172.792 172.792 175.092 -2.300 RESID 54 (K): CA 53.943 53.943 55.267 -1.324 RESID 54 (K): CB 36.950 36.950 34.729 2.221 RESID 54 (K): H 8.463 8.463 8.946 -0.483 RESID 55 (L): N 123.826 123.826 124.166 -0.340 RESID 55 (L): HA 4.472 4.472 4.653 -0.181 RESID 55 (L): C 171.652 171.652 175.531 -3.879 RESID 55 (L): CA 55.906 55.906 53.419 2.487 RESID 55 (L): CB 46.528 46.528 44.361 2.167 RESID 55 (L): H 8.688 8.688 9.081 -0.393 RESID 56 (D): N 127.169 127.169 119.972 7.197 RESID 56 (D): HA 4.130 4.130 5.054 -0.924 RESID 56 (D): C 177.692 177.692 177.062 0.630 RESID 56 (D): CA 54.074 54.074 53.190 0.884 RESID 56 (D): CB 41.388 41.388 41.449 -0.061 RESID 56 (D): H 8.595 8.595 8.803 -0.208 RESID 57 (V): N 123.562 123.562 124.506 -0.944 RESID 57 (V): HA 3.491 3.491 3.846 -0.355 RESID 57 (V): C 175.413 175.413 175.808 -0.395 RESID 57 (V): CA 65.095 65.095 64.743 0.352 RESID 57 (V): CB 31.658 31.658 32.080 -0.422 RESID 57 (V): H 8.712 8.712 9.030 -0.318 RESID 58 (D): N 120.070 120.070 119.247 0.823 RESID 58 (D): HA 4.827 4.827 4.544 0.283 RESID 58 (D): C 177.131 177.131 178.656 -1.525 RESID 58 (D): CA 57.693 57.693 57.228 0.465 RESID 58 (D): CB 40.827 40.827 41.230 -0.403 RESID 58 (D): H 8.670 8.670 8.339 0.331 RESID 59 (E): N 120.889 120.889 118.305 2.584 RESID 59 (E): HA 4.358 4.358 4.404 -0.046 RESID 59 (E): C 176.606 176.606 178.083 -1.477 RESID 59 (E): CA 57.881 57.881 57.393 0.488 RESID 59 (E): CB 32.138 32.138 30.730 1.408 RESID 59 (E): H 7.616 7.616 8.647 -1.031 RESID 60 (L): N 122.457 122.457 120.201 2.256 RESID 60 (L): HA 4.916 4.916 4.695 0.221 RESID 60 (L): C 176.538 176.538 177.427 -0.889 RESID 60 (L): CA 52.864 52.864 53.065 -0.201 RESID 60 (L): CB 42.270 42.270 39.622 2.648 RESID 60 (L): H 7.690 7.690 8.546 -0.856 RESID 61 (G): N 112.065 112.065 109.399 2.666 RESID 61 (G): C 175.917 175.917 175.242 0.675 RESID 61 (G): CA 48.760 48.760 46.914 1.846 RESID 61 (G): H 8.267 8.267 8.321 -0.054 RESID 62 (D): N 120.904 120.904 120.747 0.157 RESID 62 (D): HA 4.302 4.302 4.362 -0.060 RESID 62 (D): C 178.355 178.355 178.003 0.352 RESID 62 (D): CA 57.045 57.045 57.118 -0.074 RESID 62 (D): CB 39.646 39.646 40.752 -1.106 RESID 62 (D): H 9.155 9.155 8.129 1.026 RESID 63 (V): N 121.465 121.465 119.014 2.451 RESID 63 (V): HA 3.310 3.310 3.744 -0.434 RESID 63 (V): C 178.724 178.724 176.719 2.005 RESID 63 (V): CA 65.878 65.878 65.068 0.810 RESID 63 (V): CB 31.718 31.718 31.753 -0.035 RESID 63 (V): H 7.263 7.263 7.715 -0.452 RESID 64 (A): N 123.341 123.341 121.420 1.921 RESID 64 (A): HA 3.774 3.774 2.801 0.973 RESID 64 (A): C 177.984 177.984 179.576 -1.592 RESID 64 (A): CA 56.326 56.326 54.678 1.648 RESID 64 (A): CB 18.296 18.296 17.534 0.762 RESID 64 (A): H 7.248 7.248 7.280 -0.032 RESID 65 (Q): N 118.749 118.749 117.085 1.664 RESID 65 (Q): HA 4.013 4.013 3.967 0.046 RESID 65 (Q): CA 59.524 59.524 58.307 1.217 RESID 65 (Q): CB 28.802 28.802 28.331 0.471 RESID 65 (Q): H 8.276 8.276 8.236 0.040 RESID 66 (K): N 120.950 120.950 120.125 0.825 RESID 66 (K): HA 4.033 4.033 4.155 -0.122 RESID 66 (K): C 176.439 176.439 177.725 -1.286 RESID 66 (K): CA 59.276 59.276 58.653 0.623 RESID 66 (K): CB 32.706 32.706 31.969 0.737 RESID 66 (K): H 7.984 7.984 7.859 0.125 RESID 67 (N): N 115.512 115.512 116.208 -0.696 RESID 67 (N): HA 4.698 4.698 4.977 -0.279 RESID 67 (N): C 171.075 171.075 173.817 -2.742 RESID 67 (N): CA 54.555 54.555 53.689 0.866 RESID 67 (N): CB 40.572 40.572 38.925 1.647 RESID 67 (N): H 7.052 7.052 7.560 -0.508 RESID 68 (E): N 115.540 115.540 115.897 -0.357 RESID 68 (E): HA 3.724 3.724 3.943 -0.219 RESID 68 (E): C 175.135 175.135 174.977 0.158 RESID 68 (E): CA 57.472 57.472 57.238 0.234 RESID 68 (E): CB 27.320 27.320 27.135 0.185 RESID 68 (E): H 7.708 7.708 7.751 -0.043 RESID 69 (V): N 121.037 121.037 119.735 1.302 RESID 69 (V): HA 3.891 3.891 4.186 -0.295 RESID 69 (V): C 174.845 174.845 175.490 -0.645 RESID 69 (V): CA 63.315 63.315 62.202 1.113 RESID 69 (V): CB 31.259 31.259 31.869 -0.610 RESID 69 (V): H 7.786 7.786 8.113 -0.327 RESID 70 (S): N 123.071 123.071 122.239 0.832 RESID 70 (S): HA 4.453 4.453 4.506 -0.053 RESID 70 (S): C 172.450 172.450 174.653 -2.203 RESID 70 (S): CA 58.194 58.194 58.542 -0.348 RESID 70 (S): CB 65.148 65.148 63.972 1.176 RESID 70 (S): H 8.556 8.556 8.704 -0.148 RESID 71 (A): N 127.000 127.000 124.572 2.428 RESID 71 (A): HA 4.554 4.554 4.594 -0.040 RESID 71 (A): C 175.018 175.018 176.002 -0.984 RESID 71 (A): CA 51.898 51.898 51.729 0.169 RESID 71 (A): CB 21.560 21.560 20.023 1.537 RESID 71 (A): H 7.884 7.884 7.826 0.058 RESID 72 (M): N 120.240 120.240 116.703 3.537 RESID 72 (M): HA 4.827 4.827 4.874 -0.047 RESID 72 (M): CA 57.888 57.888 53.253 4.635 RESID 72 (M): CB 36.102 36.102 33.127 2.975 RESID 72 (M): H 8.664 8.664 8.093 0.571 RESID 73 (P): HA 4.988 4.988 4.630 0.358 RESID 73 (P): C 175.162 175.162 176.063 -0.901 RESID 73 (P): CA 64.042 64.042 62.331 1.712 RESID 73 (P): CB 35.151 35.151 32.544 2.607 RESID 74 (T): N 114.942 114.942 114.645 0.297 RESID 74 (T): HA 4.995 4.995 4.755 0.240 RESID 74 (T): C 170.891 170.891 173.251 -2.360 RESID 74 (T): CA 63.926 63.926 62.598 1.328 RESID 74 (T): CB 73.856 73.856 71.567 2.289 RESID 74 (T): H 7.490 7.490 8.104 -0.614 RESID 75 (L): N 132.149 132.149 128.731 3.418 RESID 75 (L): HA 5.493 5.493 5.189 0.304 RESID 75 (L): C 174.331 174.331 174.723 -0.392 RESID 75 (L): CA 53.852 53.852 54.137 -0.285 RESID 75 (L): CB 45.160 45.160 43.157 2.003 RESID 75 (L): H 9.427 9.427 9.050 0.377 RESID 76 (L): N 124.814 124.814 125.326 -0.512 RESID 76 (L): HA 4.932 4.932 4.841 0.091 RESID 76 (L): C 173.732 173.732 175.750 -2.018 RESID 76 (L): CA 54.032 54.032 53.865 0.167 RESID 76 (L): CB 46.726 46.726 43.887 2.839 RESID 76 (L): H 9.240 9.240 9.168 0.072 RESID 77 (L): N 123.770 123.770 120.495 3.275 RESID 77 (L): HA 5.251 5.251 5.448 -0.197 RESID 77 (L): C 174.442 174.442 176.151 -1.709 RESID 77 (L): CA 55.087 55.087 53.558 1.529 RESID 77 (L): CB 43.250 43.250 42.526 0.724 RESID 77 (L): H 8.175 8.175 8.098 0.077 RESID 78 (F): N 122.975 122.975 123.222 -0.247 RESID 78 (F): HA 5.397 5.397 4.888 0.509 RESID 78 (F): C 173.920 173.920 174.893 -0.973 RESID 78 (F): CA 56.867 56.867 57.275 -0.408 RESID 78 (F): CB 44.858 44.858 43.321 1.537 RESID 78 (F): H 9.742 9.742 9.421 0.321 RESID 79 (K): N 118.164 118.164 121.630 -3.466 RESID 79 (K): HA 4.817 4.817 4.984 -0.167 RESID 79 (K): C 177.194 177.194 176.101 1.093 RESID 79 (K): CA 57.980 57.980 55.437 2.543 RESID 79 (K): CB 37.031 37.031 34.529 2.502 RESID 79 (K): H 8.745 8.745 8.694 0.051 RESID 80 (N): N 126.660 126.660 124.776 1.884 RESID 80 (N): HA 4.291 4.291 4.610 -0.319 RESID 80 (N): C 174.868 174.868 175.404 -0.536 RESID 80 (N): CA 54.925 54.925 54.425 0.500 RESID 80 (N): CB 38.055 38.055 36.073 1.982 RESID 80 (N): H 8.893 8.893 9.278 -0.385 RESID 81 (G): N 103.991 103.991 103.678 0.313 RESID 81 (G): C 172.724 172.724 175.123 -2.399 RESID 81 (G): CA 46.145 46.145 45.982 0.163 RESID 81 (G): H 8.639 8.639 8.838 -0.199 RESID 82 (K): N 120.266 120.266 119.262 1.004 RESID 82 (K): HA 4.937 4.937 4.514 0.423 RESID 82 (K): C 174.364 174.364 176.008 -1.644 RESID 82 (K): CA 55.602 55.602 54.768 0.834 RESID 82 (K): CB 35.830 35.830 33.094 2.736 RESID 82 (K): H 7.576 7.576 8.278 -0.702 RESID 83 (E): N 126.445 126.445 116.160 10.285 RESID 83 (E): HA 3.867 3.867 3.732 0.136 RESID 83 (E): C 176.728 176.728 174.622 2.106 RESID 83 (E): CA 57.345 57.345 57.357 -0.012 RESID 83 (E): CB 30.927 30.927 29.656 1.271 RESID 83 (E): H 8.819 8.819 7.846 0.973 RESID 84 (V): N 123.147 123.147 119.054 4.093 RESID 84 (V): HA 4.417 4.417 4.193 0.224 RESID 84 (V): C 175.128 175.128 173.763 1.365 RESID 84 (V): CA 61.453 61.453 61.864 -0.411 RESID 84 (V): CB 33.692 33.692 34.564 -0.872 RESID 84 (V): H 9.258 9.258 8.466 0.792 RESID 85 (A): N 122.281 122.281 121.562 0.719 RESID 85 (A): HA 4.414 4.414 4.580 -0.166 RESID 85 (A): C 173.291 173.291 174.018 -0.727 RESID 85 (A): CA 53.133 53.133 51.644 1.489 RESID 85 (A): CB 22.544 22.544 21.436 1.108 RESID 85 (A): H 7.573 7.573 7.725 -0.152 RESID 86 (K): N 120.704 120.704 121.572 -0.868 RESID 86 (K): HA 4.933 4.933 4.492 0.441 RESID 86 (K): C 174.506 174.506 174.756 -0.250 RESID 86 (K): CA 55.860 55.860 55.819 0.041 RESID 86 (K): CB 35.979 35.979 35.187 0.792 RESID 86 (K): H 8.014 8.014 8.322 -0.308 RESID 87 (V): N 126.817 126.817 127.318 -0.501 RESID 87 (V): HA 4.276 4.276 4.483 -0.207 RESID 87 (V): C 174.002 174.002 174.596 -0.594 RESID 87 (V): CA 62.070 62.070 60.692 1.378 RESID 87 (V): CB 34.958 34.958 34.370 0.588 RESID 87 (V): H 9.186 9.186 9.046 0.140 RESID 88 (V): N 129.683 129.683 121.878 7.805 RESID 88 (V): HA 4.446 4.446 4.501 -0.055 RESID 88 (V): C 175.594 175.594 175.413 0.181 RESID 88 (V): CA 62.462 62.462 61.227 1.235 RESID 88 (V): CB 33.275 33.275 31.438 1.837 RESID 88 (V): H 9.026 9.026 8.555 0.471 RESID 89 (G): N 114.918 114.918 113.729 1.189 RESID 89 (G): CA 44.014 44.014 45.371 -1.357 RESID 89 (G): H 8.298 8.298 7.826 0.472 RESID 90 (A): HA 4.227 4.227 4.227 0.000 RESID 90 (A): C 174.279 174.279 177.079 -2.800 RESID 90 (A): CA 50.915 50.915 52.303 -1.388 RESID 90 (A): CB 18.480 18.480 18.296 0.184 RESID 91 (N): N 121.022 121.022 122.011 -0.989 RESID 91 (N): HA 5.114 5.114 5.050 0.064 RESID 91 (N): CA 50.500 50.500 50.828 -0.328 RESID 91 (N): CB 39.514 39.514 38.699 0.815 RESID 91 (N): H 7.360 7.360 8.202 -0.842 RESID 92 (P): HA 4.116 4.116 4.378 -0.262 RESID 92 (P): CA 63.392 63.392 64.954 -1.562 RESID 93 (A): HA 4.074 4.074 4.451 -0.377 RESID 93 (A): C 179.673 179.673 179.108 0.565 RESID 93 (A): CA 55.353 55.353 53.846 1.507 RESID 93 (A): CB 18.455 18.455 18.487 -0.032 RESID 94 (A): N 121.514 121.514 121.030 0.484 RESID 94 (A): HA 4.064 4.064 4.192 -0.128 RESID 94 (A): C 180.373 180.373 179.254 1.119 RESID 94 (A): CA 55.418 55.418 54.106 1.312 RESID 94 (A): CB 19.268 19.268 18.301 0.967 RESID 94 (A): H 7.228 7.228 8.033 -0.805 RESID 95 (I): N 120.330 120.330 120.132 0.198 RESID 95 (I): HA 3.358 3.358 3.809 -0.451 RESID 95 (I): C 175.639 175.639 177.008 -1.369 RESID 95 (I): CA 66.564 66.564 62.827 3.737 RESID 95 (I): CB 38.854 38.854 38.092 0.763 RESID 95 (I): H 7.738 7.738 7.984 -0.246 RESID 96 (K): N 119.846 119.846 119.318 0.528 RESID 96 (K): HA 3.144 3.144 3.925 -0.781 RESID 96 (K): C 177.288 177.288 179.175 -1.887 RESID 96 (K): CA 60.420 60.420 59.163 1.257 RESID 96 (K): CB 32.612 32.612 31.366 1.246 RESID 96 (K): H 8.087 8.087 7.871 0.216 RESID 97 (Q): N 116.484 116.484 119.272 -2.788 RESID 97 (Q): HA 3.848 3.848 4.056 -0.208 RESID 97 (Q): C 177.461 177.461 178.197 -0.736 RESID 97 (Q): CA 59.069 59.069 58.962 0.107 RESID 97 (Q): CB 28.799 28.799 28.400 0.399 RESID 97 (Q): H 7.700 7.700 7.657 0.043 RESID 98 (A): N 121.852 121.852 121.619 0.233 RESID 98 (A): HA 3.921 3.921 4.121 -0.200 RESID 98 (A): C 174.452 174.452 179.835 -5.383 RESID 98 (A): CA 55.207 55.207 54.812 0.395 RESID 98 (A): CB 18.356 18.356 18.714 -0.358 RESID 98 (A): H 7.456 7.456 7.503 -0.047 RESID 99 (I): N 118.810 118.810 118.519 0.291 RESID 99 (I): HA 3.037 3.037 3.792 -0.755 RESID 99 (I): C 176.476 176.476 176.985 -0.509 RESID 99 (I): CA 65.925 65.925 63.378 2.547 RESID 99 (I): CB 38.622 38.622 37.240 1.382 RESID 99 (I): H 7.692 7.692 8.768 -1.076 RESID 100 (A): N 120.478 120.478 120.722 -0.244 RESID 100 (A): HA 3.713 3.713 4.125 -0.412 RESID 100 (A): C 179.910 179.910 178.690 1.220 RESID 100 (A): CA 55.491 55.491 53.618 1.873 RESID 100 (A): CB 18.656 18.656 19.193 -0.537 RESID 100 (A): H 8.164 8.164 8.039 0.125 RESID 101 (A): N 116.616 116.616 120.469 -3.853 RESID 101 (A): HA 4.084 4.084 4.119 -0.035 RESID 101 (A): C 177.705 177.705 178.896 -1.191 RESID 101 (A): CA 54.113 54.113 53.987 0.126 RESID 101 (A): CB 19.576 19.576 19.383 0.193 RESID 101 (A): H 7.649 7.649 7.841 -0.192 RESID 102 (N): N 114.293 114.293 115.994 -1.701 RESID 102 (N): HA 4.753 4.753 4.607 0.146 RESID 102 (N): C 172.210 172.210 175.799 -3.589 RESID 102 (N): CA 54.809 54.809 54.222 0.587 RESID 102 (N): CB 43.388 43.388 39.687 3.701 RESID 102 (N): H 7.110 7.110 8.128 -1.018 N HA C CA CB H RESID 3 (T): 4.430 -0.275 -0.794 0.767 -0.229 -0.584 RESID 4 (Q): 5.428 0.018 1.261 0.732 0.025 0.646 RESID 5 (F): 3.704 0.265 -0.851 2.851 -0.550 0.322 RESID 6 (K): 4.675 0.135 0.845 0.531 0.532 1.303 RESID 7 (T): -1.651 0.101 -1.451 -1.083 0.966 0.005 RESID 8 (A): -0.454 -0.399 -1.025 0.157 0.416 0.171 RESID 9 (S): -0.632 -0.052 -0.170 0.152 0.208 -0.220 RESID 10 (E): 1.984 0.154 -0.103 0.533 2.744 -0.187 RESID 11 (F): 1.637 -0.893 -0.073 0.261 -0.982 -0.926 RESID 12 (D): -0.340 0.108 -0.200 0.082 0.155 -0.822 RESID 13 (S): -1.356 -0.117 0.245 0.658 0.273 -0.533 RESID 14 (A): 2.418 -0.441 -0.022 0.428 0.168 0.587 RESID 15 (I): -7.006 -0.070 -1.443 -0.018 1.202 -0.982 RESID 16 (A): 2.203 -0.262 -1.445 -0.251 0.398 -0.833 RESID 17 (Q): -3.027 -0.034 0.053 1.168 4.898 -0.451 RESID 18 (D): 2.404 0.126 -0.714 ----- -0.862 0.008 RESID 19 (K): 1.261 -0.160 -1.975 1.360 -0.909 0.235 RESID 20 (L): -3.128 0.303 -1.476 2.579 0.614 -0.150 RESID 21 (V): 1.093 -0.053 -0.952 0.973 1.583 0.243 RESID 22 (V): 2.139 -0.463 0.461 1.631 0.945 0.038 RESID 23 (V): -3.964 -0.784 0.174 1.565 -0.452 0.653 RESID 24 (A): 3.450 -0.512 -2.095 1.977 -1.439 0.495 RESID 25 (F): -1.313 0.185 0.036 -0.049 2.138 0.752 RESID 26 (Y): -1.547 0.410 -3.175 -1.598 -0.811 -0.092 RESID 27 (A): -2.973 -0.001 2.739 -0.300 2.200 -1.883 RESID 28 (T): 9.476 -0.230 0.055 2.530 0.328 2.327 RESID 29 (W): -3.300 -0.461 ----- 0.621 1.741 -0.110 RESID 30 (C): ----- -1.116 ----- 1.148 6.915 ----- RESID 31 (G): ----- ----- ----- 1.235 ----- ----- RESID 32 (P): ----- 0.099 -1.300 0.500 1.100 ----- RESID 33 (C): -2.375 -0.105 ----- 3.264 8.604 -0.621 RESID 34 (K): ----- -0.023 -0.862 0.482 0.373 ----- RESID 35 (M): 0.330 -0.019 -0.747 -0.477 -0.252 -0.279 RESID 36 (I): -5.755 0.486 -0.305 -1.894 2.259 -0.635 RESID 37 (A): 2.731 0.126 ----- 0.705 -0.256 -0.222 RESID 38 (P): ----- 0.086 0.389 0.398 -0.054 ----- RESID 39 (M): 0.111 -0.011 -3.883 0.438 -0.016 -0.137 RESID 40 (I): 0.943 0.252 -0.436 0.108 -0.869 -0.763 RESID 41 (E): -1.157 -0.192 0.766 0.901 0.903 -0.086 RESID 42 (K): 1.523 -0.118 0.177 0.194 -0.912 -0.309 RESID 43 (F): 3.140 0.202 0.545 0.748 -0.351 -0.008 RESID 44 (S): 3.928 -1.017 -0.348 1.563 -0.627 0.021 RESID 45 (E): 0.305 -0.313 0.332 -0.449 -0.056 -1.061 RESID 46 (Q): 2.489 -0.640 2.439 3.730 1.531 -0.030 RESID 47 (Y): -1.307 -0.004 ----- 3.656 0.969 -0.591 RESID 48 (P): ----- 0.225 -0.257 0.697 0.702 ----- RESID 49 (Q): 4.280 -0.046 0.348 2.421 -0.571 1.323 RESID 50 (A): 7.079 0.653 -0.625 0.179 1.113 1.263 RESID 51 (D): 0.086 0.273 0.020 0.256 0.985 -0.121 RESID 52 (F): -2.104 0.380 0.315 1.285 2.237 0.009 RESID 53 (Y): -1.947 0.282 -0.539 0.753 4.978 -0.015 RESID 54 (K): -5.836 0.836 -2.300 -1.324 2.221 -0.483 RESID 55 (L): -0.340 -0.181 -3.879 2.487 2.167 -0.393 RESID 56 (D): 7.197 -0.924 0.630 0.884 -0.061 -0.208 RESID 57 (V): -0.944 -0.355 -0.395 0.352 -0.422 -0.318 RESID 58 (D): 0.823 0.283 -1.525 0.465 -0.403 0.331 RESID 59 (E): 2.584 -0.046 -1.477 0.488 1.408 -1.031 RESID 60 (L): 2.256 0.221 -0.889 -0.201 2.648 -0.856 RESID 61 (G): 2.666 ----- 0.675 1.846 ----- -0.054 RESID 62 (D): 0.157 -0.060 0.352 -0.074 -1.106 1.026 RESID 63 (V): 2.451 -0.434 2.005 0.810 -0.035 -0.452 RESID 64 (A): 1.921 0.973 -1.592 1.648 0.762 -0.032 RESID 65 (Q): 1.664 0.046 ----- 1.217 0.471 0.040 RESID 66 (K): 0.825 -0.122 -1.286 0.623 0.737 0.125 RESID 67 (N): -0.696 -0.279 -2.742 0.866 1.647 -0.508 RESID 68 (E): -0.357 -0.219 0.158 0.234 0.185 -0.043 RESID 69 (V): 1.302 -0.295 -0.645 1.113 -0.610 -0.327 RESID 70 (S): 0.832 -0.053 -2.203 -0.348 1.176 -0.148 RESID 71 (A): 2.428 -0.040 -0.984 0.169 1.537 0.058 RESID 72 (M): 3.537 -0.047 ----- 4.635 2.975 0.571 RESID 73 (P): ----- 0.358 -0.901 1.712 2.607 ----- RESID 74 (T): 0.297 0.240 -2.360 1.328 2.289 -0.614 RESID 75 (L): 3.418 0.304 -0.392 -0.285 2.003 0.377 RESID 76 (L): -0.512 0.091 -2.018 0.167 2.839 0.072 RESID 77 (L): 3.275 -0.197 -1.709 1.529 0.724 0.077 RESID 78 (F): -0.247 0.509 -0.973 -0.408 1.537 0.321 RESID 79 (K): -3.466 -0.167 1.093 2.543 2.502 0.051 RESID 80 (N): 1.884 -0.319 -0.536 0.500 1.982 -0.385 RESID 81 (G): 0.313 ----- -2.399 0.163 ----- -0.199 RESID 82 (K): 1.004 0.423 -1.644 0.834 2.736 -0.702 RESID 83 (E): 10.285 0.136 2.106 -0.012 1.271 0.973 RESID 84 (V): 4.093 0.224 1.365 -0.411 -0.872 0.792 RESID 85 (A): 0.719 -0.166 -0.727 1.489 1.108 -0.152 RESID 86 (K): -0.868 0.441 -0.250 0.041 0.792 -0.308 RESID 87 (V): -0.501 -0.207 -0.594 1.378 0.588 0.140 RESID 88 (V): 7.805 -0.055 0.181 1.235 1.837 0.471 RESID 89 (G): 1.189 ----- ----- -1.357 ----- 0.472 RESID 90 (A): ----- 0.000 -2.800 -1.388 0.184 ----- RESID 91 (N): -0.989 0.064 ----- -0.328 0.815 -0.842 RESID 92 (P): ----- -0.262 ----- -1.562 ----- ----- RESID 93 (A): ----- -0.377 0.565 1.507 -0.032 ----- RESID 94 (A): 0.484 -0.128 1.119 1.312 0.967 -0.805 RESID 95 (I): 0.198 -0.451 -1.369 3.737 0.763 -0.246 RESID 96 (K): 0.528 -0.781 -1.887 1.257 1.246 0.216 RESID 97 (Q): -2.788 -0.208 -0.736 0.107 0.399 0.043 RESID 98 (A): 0.233 -0.200 -5.383 0.395 -0.358 -0.047 RESID 99 (I): 0.291 -0.755 -0.509 2.547 1.382 -1.076 RESID 100 (A): -0.244 -0.412 1.220 1.873 -0.537 0.125 RESID 101 (A): -3.853 -0.035 -1.191 0.126 0.193 -0.192 RESID 102 (N): -1.701 0.146 -3.589 0.587 3.701 -1.018 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 91 Average Difference: -0.771 +/- 3.040 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 105 Average Difference: 0.049 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.530 ppm Count: 89 Average Difference: 0.635 +/- 1.400 ppm DATA CS_STAT_INFO CA RMS: 1.409 ppm Count: 100 Average Difference: -0.769 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.866 ppm Count: 96 Average Difference: -0.959 +/- 1.609 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 91 Average Difference: 0.078 +/- 0.621 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 123.462 2.520 RESID 2 (V): HA 4.054 4.054 4.733 -0.679 RESID 2 (V): CA 61.397 61.397 60.763 0.634 RESID 2 (V): CB 32.844 32.844 34.039 -1.195 RESID 2 (V): H 8.576 8.576 8.095 0.481 RESID 3 (T): N 126.926 126.926 122.253 4.673 RESID 3 (T): HA 4.120 4.120 4.527 -0.407 RESID 3 (T): C 172.671 172.671 173.457 -0.786 RESID 3 (T): CA 64.010 64.010 62.607 1.403 RESID 3 (T): CB 70.030 70.030 69.920 0.110 RESID 3 (T): H 7.787 7.787 8.055 -0.268 RESID 4 (Q): N 128.743 128.743 123.001 5.742 RESID 4 (Q): HA 4.726 4.726 4.725 0.001 RESID 4 (Q): C 176.254 176.254 174.779 1.475 RESID 4 (Q): CA 54.925 54.925 54.126 0.799 RESID 4 (Q): CB 30.039 30.039 30.151 -0.112 RESID 4 (Q): H 8.976 8.976 8.382 0.594 RESID 5 (F): N 127.295 127.295 123.454 3.841 RESID 5 (F): HA 4.793 4.793 4.481 0.312 RESID 5 (F): C 175.627 175.627 176.241 -0.614 RESID 5 (F): CA 59.080 59.080 56.386 2.695 RESID 5 (F): CB 41.083 41.083 41.684 -0.601 RESID 5 (F): H 8.434 8.434 8.281 0.153 RESID 6 (K): N 120.464 120.464 115.419 5.045 RESID 6 (K): HA 4.623 4.623 4.569 0.054 RESID 6 (K): C 176.504 176.504 175.533 0.971 RESID 6 (K): CA 56.526 56.526 56.249 0.277 RESID 6 (K): CB 34.660 34.660 34.157 0.503 RESID 6 (K): H 9.821 9.821 8.503 1.318 RESID 7 (T): N 108.286 108.286 109.568 -1.282 RESID 7 (T): HA 4.738 4.738 4.630 0.108 RESID 7 (T): C 173.410 173.410 174.809 -1.399 RESID 7 (T): CA 59.287 59.287 59.872 -0.585 RESID 7 (T): CB 73.138 73.138 72.144 0.994 RESID 7 (T): H 7.467 7.467 7.360 0.107 RESID 8 (A): N 125.007 125.007 124.928 0.079 RESID 8 (A): HA 3.705 3.705 4.088 -0.383 RESID 8 (A): C 178.859 178.859 179.322 -0.463 RESID 8 (A): CA 55.453 55.453 55.134 0.319 RESID 8 (A): CB 18.689 18.689 18.485 0.204 RESID 8 (A): H 9.038 9.038 8.888 0.150 RESID 9 (S): N 113.408 113.408 113.557 -0.149 RESID 9 (S): HA 4.124 4.124 4.086 0.038 RESID 9 (S): C 176.575 176.575 176.773 -0.198 RESID 9 (S): CA 61.528 61.528 61.637 -0.109 RESID 9 (S): CB 62.703 62.703 62.188 0.515 RESID 9 (S): H 8.159 8.159 8.378 -0.219 RESID 10 (E): N 123.005 123.005 121.727 1.278 RESID 10 (E): HA 3.853 3.853 3.726 0.127 RESID 10 (E): C 178.294 178.294 177.798 0.496 RESID 10 (E): CA 59.266 59.266 58.223 1.043 RESID 10 (E): CB 31.536 31.536 28.642 2.894 RESID 10 (E): H 7.552 7.552 7.502 0.050 RESID 11 (F): N 121.633 121.633 120.175 1.458 RESID 11 (F): HA 2.864 2.864 3.774 -0.910 RESID 11 (F): C 176.786 176.786 176.853 -0.067 RESID 11 (F): CA 61.182 61.182 60.859 0.322 RESID 11 (F): CB 38.202 38.202 39.172 -0.970 RESID 11 (F): H 6.632 6.632 7.600 -0.968 RESID 12 (D): N 118.991 118.991 119.345 -0.354 RESID 12 (D): HA 3.841 3.841 3.754 0.087 RESID 12 (D): C 178.286 178.286 178.433 -0.147 RESID 12 (D): CA 57.547 57.547 57.482 0.065 RESID 12 (D): CB 40.790 40.790 40.536 0.254 RESID 12 (D): H 7.687 7.687 8.620 -0.933 RESID 13 (S): N 112.966 112.966 114.087 -1.121 RESID 13 (S): HA 4.022 4.022 4.150 -0.128 RESID 13 (S): C 175.827 175.827 175.663 0.164 RESID 13 (S): CA 61.410 61.410 60.423 0.987 RESID 13 (S): CB 63.499 63.499 63.043 0.456 RESID 13 (S): H 7.563 7.563 7.720 -0.157 RESID 14 (A): N 124.823 124.823 123.403 1.420 RESID 14 (A): HA 4.025 4.025 4.033 -0.008 RESID 14 (A): C 179.909 179.909 179.369 0.540 RESID 14 (A): CA 54.710 54.710 54.523 0.187 RESID 14 (A): CB 19.286 19.286 18.945 0.341 RESID 14 (A): H 7.671 7.671 7.182 0.489 RESID 15 (I): N 108.002 108.002 114.861 -6.859 RESID 15 (I): HA 3.721 3.721 3.755 -0.034 RESID 15 (I): C 175.512 175.512 176.738 -1.226 RESID 15 (I): CA 64.058 64.058 63.960 0.098 RESID 15 (I): CB 38.277 38.277 37.072 1.205 RESID 15 (I): H 7.195 7.195 8.109 -0.914 RESID 16 (A): N 123.051 123.051 120.544 2.507 RESID 16 (A): HA 4.013 4.013 4.190 -0.177 RESID 16 (A): C 176.636 176.636 178.031 -1.395 RESID 16 (A): CA 52.318 52.318 51.915 0.403 RESID 16 (A): CB 18.956 18.956 18.590 0.366 RESID 16 (A): H 6.623 6.623 7.279 -0.656 RESID 17 (Q): N 116.236 116.236 118.951 -2.715 RESID 17 (Q): HA 4.198 4.198 4.194 0.004 RESID 17 (Q): C 174.965 174.965 175.376 -0.411 RESID 17 (Q): CA 56.422 56.422 55.208 1.214 RESID 17 (Q): CB 34.338 34.338 30.018 4.320 RESID 17 (Q): H 7.140 7.140 7.543 -0.403 RESID 18 (D): N 123.905 123.905 120.123 3.782 RESID 18 (D): HA 4.998 4.998 4.726 0.273 RESID 18 (D): C 174.817 174.817 175.339 -0.522 RESID 18 (D): CB 39.414 39.414 40.189 -0.775 RESID 18 (D): H 8.651 8.651 8.611 0.040 RESID 19 (K): N 119.499 119.499 115.712 3.787 RESID 19 (K): HA 4.384 4.384 4.454 -0.070 RESID 19 (K): C 172.740 172.740 174.780 -2.040 RESID 19 (K): CA 55.163 55.163 54.552 0.611 RESID 19 (K): CB 34.721 34.721 35.650 -0.929 RESID 19 (K): H 7.950 7.950 7.129 0.821 RESID 20 (L): N 121.877 121.877 122.877 -1.000 RESID 20 (L): HA 4.972 4.972 5.369 -0.397 RESID 20 (L): C 173.937 173.937 175.428 -1.491 RESID 20 (L): CA 57.132 57.132 54.402 2.730 RESID 20 (L): CB 42.012 42.012 43.636 -1.624 RESID 20 (L): H 8.641 8.641 8.701 -0.060 RESID 21 (V): N 129.812 129.812 126.800 3.012 RESID 21 (V): HA 4.439 4.439 4.815 -0.376 RESID 21 (V): C 173.493 173.493 174.427 -0.934 RESID 21 (V): CA 62.510 62.510 61.280 1.230 RESID 21 (V): CB 34.732 34.732 34.713 0.019 RESID 21 (V): H 9.263 9.263 9.059 0.204 RESID 22 (V): N 131.684 131.684 129.744 1.940 RESID 22 (V): HA 4.408 4.408 5.154 -0.746 RESID 22 (V): C 174.331 174.331 173.970 0.361 RESID 22 (V): CA 61.561 61.561 59.577 1.984 RESID 22 (V): CB 33.630 33.630 32.829 0.801 RESID 22 (V): H 9.006 9.006 8.695 0.311 RESID 23 (V): N 126.475 126.475 131.062 -4.587 RESID 23 (V): HA 4.422 4.422 5.022 -0.600 RESID 23 (V): C 174.342 174.342 174.109 0.233 RESID 23 (V): CA 61.672 61.672 60.654 1.018 RESID 23 (V): CB 34.042 34.042 34.412 -0.370 RESID 23 (V): H 9.551 9.551 8.358 1.193 RESID 24 (A): N 131.649 131.649 127.518 4.131 RESID 24 (A): HA 4.953 4.953 5.515 -0.562 RESID 24 (A): C 174.683 174.683 176.783 -2.100 RESID 24 (A): CA 51.712 51.712 49.473 2.239 RESID 24 (A): CB 20.149 20.149 21.762 -1.613 RESID 24 (A): H 8.991 8.991 8.157 0.834 RESID 25 (F): N 124.535 124.535 124.657 -0.122 RESID 25 (F): HA 5.002 5.002 4.656 0.346 RESID 25 (F): C 174.231 174.231 174.593 -0.362 RESID 25 (F): CA 58.196 58.196 59.211 -1.015 RESID 25 (F): CB 40.231 40.231 39.108 1.123 RESID 25 (F): H 9.231 9.231 8.365 0.866 RESID 26 (Y): N 121.986 121.986 123.121 -1.135 RESID 26 (Y): HA 5.112 5.112 4.696 0.416 RESID 26 (Y): C 170.727 170.727 174.346 -3.619 RESID 26 (Y): CA 55.240 55.240 55.386 -0.146 RESID 26 (Y): CB 43.023 43.023 42.879 0.144 RESID 26 (Y): H 8.869 8.869 8.941 -0.072 RESID 27 (A): N 117.474 117.474 119.899 -2.425 RESID 27 (A): HA 4.329 4.329 4.431 -0.102 RESID 27 (A): C 178.755 178.755 177.328 1.427 RESID 27 (A): CA 50.966 50.966 50.955 0.011 RESID 27 (A): CB 22.735 22.735 20.844 1.891 RESID 27 (A): H 6.235 6.235 8.054 -1.819 RESID 28 (T): N 119.624 119.624 114.443 5.181 RESID 28 (T): HA 3.907 3.907 4.171 -0.264 RESID 28 (T): C 174.360 174.360 174.702 -0.342 RESID 28 (T): CA 65.865 65.865 64.254 1.611 RESID 28 (T): CB 69.336 69.336 68.763 0.573 RESID 28 (T): H 10.381 10.381 8.409 1.972 RESID 29 (W): N 115.983 115.983 120.601 -4.618 RESID 29 (W): HA 4.590 4.590 4.960 -0.370 RESID 29 (W): CA 53.924 53.924 55.351 -1.427 RESID 29 (W): CB 29.460 29.460 28.483 0.977 RESID 29 (W): H 6.472 6.472 7.136 -0.664 RESID 30 (C): HA 3.857 3.857 4.993 -1.136 RESID 30 (C): CA 58.536 58.536 57.279 1.257 RESID 30 (C): CB 37.005 37.005 29.975 7.030 RESID 31 (G): CA 48.989 48.989 46.687 2.302 RESID 32 (P): HA 4.398 4.398 4.243 0.155 RESID 32 (P): C 177.189 177.189 178.392 -1.203 RESID 32 (P): CA 65.366 65.366 65.078 0.288 RESID 32 (P): CB 32.289 32.289 31.184 1.105 RESID 33 (C): N 111.468 111.468 111.738 -0.270 RESID 33 (C): HA 4.223 4.223 3.641 0.582 RESID 33 (C): CA 65.801 65.801 61.321 4.480 RESID 33 (C): CB 34.949 34.949 25.902 9.046 RESID 33 (C): H 7.991 7.991 8.488 -0.497 RESID 34 (K): HA 3.968 3.968 3.973 -0.005 RESID 34 (K): C 178.052 178.052 178.384 -0.332 RESID 34 (K): CA 59.661 59.661 58.623 1.038 RESID 34 (K): CB 32.513 32.513 32.076 0.437 RESID 35 (M): N 117.236 117.236 115.698 1.538 RESID 35 (M): HA 4.194 4.194 4.336 -0.142 RESID 35 (M): C 177.451 177.451 178.423 -0.972 RESID 35 (M): CA 57.938 57.938 58.292 -0.354 RESID 35 (M): CB 32.628 32.628 33.121 -0.493 RESID 35 (M): H 7.326 7.326 7.507 -0.181 RESID 36 (I): N 113.758 113.758 119.836 -6.078 RESID 36 (I): HA 4.345 4.345 3.940 0.405 RESID 36 (I): C 176.183 176.183 176.601 -0.418 RESID 36 (I): CA 60.656 60.656 62.625 -1.969 RESID 36 (I): CB 39.657 39.657 37.416 2.241 RESID 36 (I): H 7.315 7.315 8.278 -0.963 RESID 37 (A): N 126.738 126.738 125.270 1.468 RESID 37 (A): HA 4.095 4.095 4.436 -0.342 RESID 37 (A): CA 57.562 57.562 56.207 1.355 RESID 37 (A): CB 15.912 15.912 16.429 -0.517 RESID 37 (A): H 7.447 7.447 7.839 -0.392 RESID 38 (P): HA 4.270 4.270 4.318 -0.048 RESID 38 (P): C 178.922 178.922 178.724 0.198 RESID 38 (P): CA 65.743 65.743 65.489 0.254 RESID 38 (P): CB 31.224 31.224 31.338 -0.114 RESID 39 (M): N 118.310 118.310 118.405 -0.095 RESID 39 (M): HA 3.859 3.859 4.312 -0.453 RESID 39 (M): C 174.441 174.441 178.771 -4.330 RESID 39 (M): CA 58.390 58.390 57.310 1.080 RESID 39 (M): CB 31.394 31.394 31.308 0.086 RESID 39 (M): H 7.063 7.063 7.306 -0.243 RESID 40 (I): N 119.013 119.013 120.533 -1.520 RESID 40 (I): HA 3.595 3.595 3.748 -0.153 RESID 40 (I): C 177.267 177.267 177.875 -0.608 RESID 40 (I): CA 64.393 64.393 65.255 -0.862 RESID 40 (I): CB 36.259 36.259 37.784 -1.525 RESID 40 (I): H 7.752 7.752 9.107 -1.355 RESID 41 (E): N 119.530 119.530 120.179 -0.649 RESID 41 (E): HA 3.572 3.572 3.811 -0.239 RESID 41 (E): C 179.597 179.597 178.965 0.632 RESID 41 (E): CA 59.878 59.878 59.275 0.603 RESID 41 (E): CB 29.900 29.900 29.154 0.746 RESID 41 (E): H 7.442 7.442 7.684 -0.242 RESID 42 (K): N 122.053 122.053 120.525 1.528 RESID 42 (K): HA 3.932 3.932 3.968 -0.036 RESID 42 (K): C 179.390 179.390 179.057 0.333 RESID 42 (K): CA 59.532 59.532 58.995 0.537 RESID 42 (K): CB 31.281 31.281 31.739 -0.458 RESID 42 (K): H 7.428 7.428 7.713 -0.285 RESID 43 (F): N 120.250 120.250 117.996 2.254 RESID 43 (F): HA 4.639 4.639 4.285 0.354 RESID 43 (F): C 177.337 177.337 176.740 0.597 RESID 43 (F): CA 59.331 59.331 60.910 -1.579 RESID 43 (F): CB 37.737 37.737 38.761 -1.024 RESID 43 (F): H 8.337 8.337 8.852 -0.515 RESID 44 (S): N 117.203 117.203 112.672 4.531 RESID 44 (S): HA 2.967 2.967 2.752 0.215 RESID 44 (S): C 174.934 174.934 175.818 -0.884 RESID 44 (S): CA 61.159 61.159 59.814 1.345 RESID 44 (S): CB 62.353 62.353 61.540 0.813 RESID 44 (S): H 7.754 7.754 7.678 0.076 RESID 45 (E): N 121.664 121.664 121.226 0.438 RESID 45 (E): HA 4.049 4.049 4.093 -0.044 RESID 45 (E): C 177.360 177.360 177.392 -0.032 RESID 45 (E): CA 57.739 57.739 57.747 -0.008 RESID 45 (E): CB 30.191 30.191 29.417 0.774 RESID 45 (E): H 6.884 6.884 7.340 -0.456 RESID 46 (Q): N 118.766 118.766 115.754 3.012 RESID 46 (Q): HA 3.948 3.948 4.345 -0.397 RESID 46 (Q): C 177.431 177.431 176.091 1.340 RESID 46 (Q): CA 58.372 58.372 54.855 3.517 RESID 46 (Q): CB 30.160 30.160 28.942 1.218 RESID 46 (Q): H 7.551 7.551 7.425 0.126 RESID 47 (Y): N 117.012 117.012 120.170 -3.158 RESID 47 (Y): HA 4.971 4.971 4.787 0.184 RESID 47 (Y): CA 56.523 56.523 53.969 2.554 RESID 47 (Y): CB 38.479 38.479 37.383 1.097 RESID 47 (Y): H 7.426 7.426 7.217 0.209 RESID 48 (P): HA 4.388 4.388 4.442 -0.054 RESID 48 (P): C 176.927 176.927 177.074 -0.147 RESID 48 (P): CA 65.425 65.425 64.429 0.996 RESID 48 (P): CB 32.619 32.619 32.295 0.324 RESID 49 (Q): N 120.194 120.194 116.514 3.680 RESID 49 (Q): HA 4.369 4.369 4.457 -0.088 RESID 49 (Q): C 174.438 174.438 174.549 -0.111 RESID 49 (Q): CA 56.832 56.832 54.983 1.849 RESID 49 (Q): CB 28.164 28.164 28.857 -0.693 RESID 49 (Q): H 9.624 9.624 8.514 1.110 RESID 50 (A): N 128.180 128.180 123.171 5.009 RESID 50 (A): HA 5.048 5.048 4.625 0.423 RESID 50 (A): C 174.685 174.685 176.412 -1.727 RESID 50 (A): CA 50.518 50.518 50.651 -0.133 RESID 50 (A): CB 22.754 22.754 21.812 0.942 RESID 50 (A): H 8.179 8.179 7.760 0.419 RESID 51 (D): N 121.032 121.032 121.498 -0.466 RESID 51 (D): HA 5.102 5.102 4.516 0.586 RESID 51 (D): C 174.171 174.171 174.458 -0.287 RESID 51 (D): CA 53.515 53.515 53.620 -0.105 RESID 51 (D): CB 44.782 44.782 43.185 1.597 RESID 51 (D): H 8.435 8.435 8.342 0.093 RESID 52 (F): N 121.696 121.696 119.390 2.306 RESID 52 (F): HA 5.172 5.172 5.078 0.094 RESID 52 (F): C 174.110 174.110 173.600 0.510 RESID 52 (F): CA 57.189 57.189 55.205 1.984 RESID 52 (F): CB 42.291 42.291 39.423 2.868 RESID 52 (F): H 8.983 8.983 7.287 1.696 RESID 53 (Y): N 122.042 122.042 121.182 0.860 RESID 53 (Y): HA 5.495 5.495 5.196 0.299 RESID 53 (Y): C 174.002 174.002 175.361 -1.359 RESID 53 (Y): CA 56.214 56.214 55.922 0.292 RESID 53 (Y): CB 46.407 46.407 41.807 4.600 RESID 53 (Y): H 9.362 9.362 8.985 0.377 RESID 54 (K): N 116.808 116.808 121.489 -4.681 RESID 54 (K): HA 5.505 5.505 4.728 0.777 RESID 54 (K): C 172.792 172.792 174.628 -1.836 RESID 54 (K): CA 53.943 53.943 54.543 -0.600 RESID 54 (K): CB 36.950 36.950 33.724 3.227 RESID 54 (K): H 8.463 8.463 8.891 -0.428 RESID 55 (L): N 123.826 123.826 123.013 0.813 RESID 55 (L): HA 4.472 4.472 4.461 0.011 RESID 55 (L): C 171.652 171.652 175.752 -4.100 RESID 55 (L): CA 55.906 55.906 53.400 2.506 RESID 55 (L): CB 46.528 46.528 43.675 2.853 RESID 55 (L): H 8.688 8.688 8.659 0.029 RESID 56 (D): N 127.169 127.169 117.278 9.891 RESID 56 (D): HA 4.130 4.130 4.954 -0.824 RESID 56 (D): C 177.692 177.692 177.585 0.107 RESID 56 (D): CA 54.074 54.074 53.154 0.920 RESID 56 (D): CB 41.388 41.388 41.940 -0.552 RESID 56 (D): H 8.595 8.595 8.631 -0.036 RESID 57 (V): N 123.562 123.562 118.138 5.424 RESID 57 (V): HA 3.491 3.491 4.091 -0.600 RESID 57 (V): C 175.413 175.413 175.873 -0.460 RESID 57 (V): CA 65.095 65.095 64.146 0.949 RESID 57 (V): CB 31.658 31.658 31.641 0.017 RESID 57 (V): H 8.712 8.712 8.720 -0.008 RESID 58 (D): N 120.070 120.070 117.735 2.335 RESID 58 (D): HA 4.827 4.827 4.551 0.276 RESID 58 (D): C 177.131 177.131 177.375 -0.244 RESID 58 (D): CA 57.693 57.693 56.635 1.058 RESID 58 (D): CB 40.827 40.827 40.722 0.105 RESID 58 (D): H 8.670 8.670 8.428 0.242 RESID 59 (E): N 120.889 120.889 119.194 1.695 RESID 59 (E): HA 4.358 4.358 4.420 -0.062 RESID 59 (E): C 176.606 176.606 178.055 -1.449 RESID 59 (E): CA 57.881 57.881 56.985 0.896 RESID 59 (E): CB 32.138 32.138 31.641 0.497 RESID 59 (E): H 7.616 7.616 7.840 -0.224 RESID 60 (L): N 122.457 122.457 123.641 -1.184 RESID 60 (L): HA 4.916 4.916 4.705 0.211 RESID 60 (L): C 176.538 176.538 177.122 -0.584 RESID 60 (L): CA 52.864 52.864 53.350 -0.486 RESID 60 (L): CB 42.270 42.270 38.945 3.325 RESID 60 (L): H 7.690 7.690 8.715 -1.025 RESID 61 (G): N 112.065 112.065 109.446 2.619 RESID 61 (G): C 175.917 175.917 175.398 0.519 RESID 61 (G): CA 48.760 48.760 46.934 1.826 RESID 61 (G): H 8.267 8.267 7.906 0.361 RESID 62 (D): N 120.904 120.904 120.446 0.458 RESID 62 (D): HA 4.302 4.302 4.358 -0.056 RESID 62 (D): C 178.355 178.355 178.078 0.277 RESID 62 (D): CA 57.045 57.045 56.988 0.057 RESID 62 (D): CB 39.646 39.646 39.767 -0.121 RESID 62 (D): H 9.155 9.155 8.281 0.874 RESID 63 (V): N 121.465 121.465 120.583 0.882 RESID 63 (V): HA 3.310 3.310 3.780 -0.470 RESID 63 (V): C 178.724 178.724 176.772 1.952 RESID 63 (V): CA 65.878 65.878 64.765 1.113 RESID 63 (V): CB 31.718 31.718 31.743 -0.025 RESID 63 (V): H 7.263 7.263 7.649 -0.386 RESID 64 (A): N 123.341 123.341 121.422 1.919 RESID 64 (A): HA 3.774 3.774 3.021 0.753 RESID 64 (A): C 177.984 177.984 179.317 -1.333 RESID 64 (A): CA 56.326 56.326 54.847 1.478 RESID 64 (A): CB 18.296 18.296 17.906 0.390 RESID 64 (A): H 7.248 7.248 7.583 -0.335 RESID 65 (Q): N 118.749 118.749 116.244 2.505 RESID 65 (Q): HA 4.013 4.013 4.071 -0.058 RESID 65 (Q): CA 59.524 59.524 57.689 1.835 RESID 65 (Q): CB 28.802 28.802 28.022 0.780 RESID 65 (Q): H 8.276 8.276 7.757 0.519 RESID 66 (K): N 120.950 120.950 121.063 -0.113 RESID 66 (K): HA 4.033 4.033 4.065 -0.032 RESID 66 (K): C 176.439 176.439 177.932 -1.493 RESID 66 (K): CA 59.276 59.276 58.493 0.783 RESID 66 (K): CB 32.706 32.706 31.960 0.746 RESID 66 (K): H 7.984 7.984 8.062 -0.078 RESID 67 (N): N 115.512 115.512 115.178 0.334 RESID 67 (N): HA 4.698 4.698 4.910 -0.212 RESID 67 (N): C 171.075 171.075 173.903 -2.828 RESID 67 (N): CA 54.555 54.555 53.018 1.537 RESID 67 (N): CB 40.572 40.572 38.936 1.636 RESID 67 (N): H 7.052 7.052 7.618 -0.566 RESID 68 (E): N 115.540 115.540 116.247 -0.707 RESID 68 (E): HA 3.724 3.724 3.840 -0.116 RESID 68 (E): C 175.135 175.135 175.140 -0.005 RESID 68 (E): CA 57.472 57.472 57.134 0.338 RESID 68 (E): CB 27.320 27.320 26.940 0.380 RESID 68 (E): H 7.708 7.708 7.617 0.091 RESID 69 (V): N 121.037 121.037 119.379 1.658 RESID 69 (V): HA 3.891 3.891 3.915 -0.024 RESID 69 (V): C 174.845 174.845 175.775 -0.930 RESID 69 (V): CA 63.315 63.315 63.245 0.070 RESID 69 (V): CB 31.259 31.259 31.267 -0.008 RESID 69 (V): H 7.786 7.786 8.256 -0.470 RESID 70 (S): N 123.071 123.071 122.336 0.735 RESID 70 (S): HA 4.453 4.453 4.661 -0.208 RESID 70 (S): C 172.450 172.450 174.242 -1.792 RESID 70 (S): CA 58.194 58.194 57.615 0.579 RESID 70 (S): CB 65.148 65.148 64.302 0.846 RESID 70 (S): H 8.556 8.556 8.566 -0.010 RESID 71 (A): N 127.000 127.000 125.644 1.356 RESID 71 (A): HA 4.554 4.554 4.755 -0.201 RESID 71 (A): C 175.018 175.018 175.241 -0.223 RESID 71 (A): CA 51.898 51.898 51.838 0.060 RESID 71 (A): CB 21.560 21.560 21.515 0.045 RESID 71 (A): H 7.884 7.884 7.737 0.147 RESID 72 (M): N 120.240 120.240 118.743 1.497 RESID 72 (M): HA 4.827 4.827 5.152 -0.325 RESID 72 (M): CA 57.888 57.888 51.903 5.985 RESID 72 (M): CB 36.102 36.102 34.548 1.554 RESID 72 (M): H 8.664 8.664 8.302 0.362 RESID 73 (P): HA 4.988 4.988 5.118 -0.130 RESID 73 (P): C 175.162 175.162 176.217 -1.055 RESID 73 (P): CA 64.042 64.042 62.160 1.882 RESID 73 (P): CB 35.151 35.151 33.811 1.340 RESID 74 (T): N 114.942 114.942 114.921 0.021 RESID 74 (T): HA 4.995 4.995 4.682 0.313 RESID 74 (T): C 170.891 170.891 173.435 -2.544 RESID 74 (T): CA 63.926 63.926 61.984 1.942 RESID 74 (T): CB 73.856 73.856 70.960 2.896 RESID 74 (T): H 7.490 7.490 8.210 -0.720 RESID 75 (L): N 132.149 132.149 129.187 2.962 RESID 75 (L): HA 5.493 5.493 4.939 0.554 RESID 75 (L): C 174.331 174.331 174.705 -0.374 RESID 75 (L): CA 53.852 53.852 54.072 -0.220 RESID 75 (L): CB 45.160 45.160 42.285 2.876 RESID 75 (L): H 9.427 9.427 9.175 0.252 RESID 76 (L): N 124.814 124.814 125.452 -0.638 RESID 76 (L): HA 4.932 4.932 4.988 -0.056 RESID 76 (L): C 173.732 173.732 175.660 -1.928 RESID 76 (L): CA 54.032 54.032 53.835 0.197 RESID 76 (L): CB 46.726 46.726 43.796 2.930 RESID 76 (L): H 9.240 9.240 8.735 0.505 RESID 77 (L): N 123.770 123.770 120.624 3.146 RESID 77 (L): HA 5.251 5.251 5.143 0.108 RESID 77 (L): C 174.442 174.442 176.118 -1.676 RESID 77 (L): CA 55.087 55.087 53.960 1.127 RESID 77 (L): CB 43.250 43.250 42.179 1.071 RESID 77 (L): H 8.175 8.175 8.081 0.094 RESID 78 (F): N 122.975 122.975 123.530 -0.555 RESID 78 (F): HA 5.397 5.397 4.810 0.587 RESID 78 (F): C 173.920 173.920 174.815 -0.895 RESID 78 (F): CA 56.867 56.867 57.248 -0.381 RESID 78 (F): CB 44.858 44.858 43.448 1.410 RESID 78 (F): H 9.742 9.742 9.342 0.400 RESID 79 (K): N 118.164 118.164 121.659 -3.495 RESID 79 (K): HA 4.817 4.817 5.069 -0.252 RESID 79 (K): C 177.194 177.194 176.112 1.082 RESID 79 (K): CA 57.980 57.980 55.374 2.606 RESID 79 (K): CB 37.031 37.031 34.659 2.372 RESID 79 (K): H 8.745 8.745 8.660 0.085 RESID 80 (N): N 126.660 126.660 125.308 1.352 RESID 80 (N): HA 4.291 4.291 4.525 -0.234 RESID 80 (N): C 174.868 174.868 175.675 -0.807 RESID 80 (N): CA 54.925 54.925 54.216 0.709 RESID 80 (N): CB 38.055 38.055 36.042 2.013 RESID 80 (N): H 8.893 8.893 9.348 -0.455 RESID 81 (G): N 103.991 103.991 105.673 -1.682 RESID 81 (G): C 172.724 172.724 174.819 -2.095 RESID 81 (G): CA 46.145 46.145 46.140 0.005 RESID 81 (G): H 8.639 8.639 8.962 -0.323 RESID 82 (K): N 120.266 120.266 119.070 1.196 RESID 82 (K): HA 4.937 4.937 4.501 0.436 RESID 82 (K): C 174.364 174.364 176.079 -1.715 RESID 82 (K): CA 55.602 55.602 54.848 0.754 RESID 82 (K): CB 35.830 35.830 33.090 2.740 RESID 82 (K): H 7.576 7.576 8.327 -0.751 RESID 83 (E): N 126.445 126.445 116.287 10.158 RESID 83 (E): HA 3.867 3.867 3.607 0.260 RESID 83 (E): C 176.728 176.728 174.618 2.110 RESID 83 (E): CA 57.345 57.345 57.404 -0.058 RESID 83 (E): CB 30.927 30.927 29.535 1.392 RESID 83 (E): H 8.819 8.819 7.852 0.967 RESID 84 (V): N 123.147 123.147 118.619 4.528 RESID 84 (V): HA 4.417 4.417 4.167 0.250 RESID 84 (V): C 175.128 175.128 173.684 1.444 RESID 84 (V): CA 61.453 61.453 62.037 -0.584 RESID 84 (V): CB 33.692 33.692 34.535 -0.843 RESID 84 (V): H 9.258 9.258 8.302 0.956 RESID 85 (A): N 122.281 122.281 121.409 0.872 RESID 85 (A): HA 4.414 4.414 4.573 -0.159 RESID 85 (A): C 173.291 173.291 174.025 -0.734 RESID 85 (A): CA 53.133 53.133 51.651 1.482 RESID 85 (A): CB 22.544 22.544 21.339 1.205 RESID 85 (A): H 7.573 7.573 7.698 -0.125 RESID 86 (K): N 120.704 120.704 121.342 -0.638 RESID 86 (K): HA 4.933 4.933 4.762 0.171 RESID 86 (K): C 174.506 174.506 174.778 -0.272 RESID 86 (K): CA 55.860 55.860 55.602 0.258 RESID 86 (K): CB 35.979 35.979 35.023 0.956 RESID 86 (K): H 8.014 8.014 8.241 -0.227 RESID 87 (V): N 126.817 126.817 126.712 0.105 RESID 87 (V): HA 4.276 4.276 4.481 -0.205 RESID 87 (V): C 174.002 174.002 174.397 -0.395 RESID 87 (V): CA 62.070 62.070 61.454 0.616 RESID 87 (V): CB 34.958 34.958 35.318 -0.360 RESID 87 (V): H 9.186 9.186 9.149 0.037 RESID 88 (V): N 129.683 129.683 126.002 3.681 RESID 88 (V): HA 4.446 4.446 4.383 0.063 RESID 88 (V): C 175.594 175.594 175.122 0.472 RESID 88 (V): CA 62.462 62.462 61.760 0.702 RESID 88 (V): CB 33.275 33.275 30.849 2.426 RESID 88 (V): H 9.026 9.026 8.562 0.464 RESID 89 (G): N 114.918 114.918 113.274 1.644 RESID 89 (G): CA 44.014 44.014 45.443 -1.429 RESID 89 (G): H 8.298 8.298 7.662 0.636 RESID 90 (A): HA 4.227 4.227 4.285 -0.058 RESID 90 (A): C 174.279 174.279 177.206 -2.927 RESID 90 (A): CA 50.915 50.915 52.086 -1.171 RESID 90 (A): CB 18.480 18.480 17.997 0.483 RESID 91 (N): N 121.022 121.022 122.646 -1.624 RESID 91 (N): HA 5.114 5.114 5.029 0.085 RESID 91 (N): CA 50.500 50.500 50.245 0.255 RESID 91 (N): CB 39.514 39.514 37.732 1.782 RESID 91 (N): H 7.360 7.360 7.917 -0.557 RESID 92 (P): HA 4.116 4.116 4.134 -0.018 RESID 92 (P): CA 63.392 63.392 64.914 -1.522 RESID 93 (A): HA 4.074 4.074 4.250 -0.176 RESID 93 (A): C 179.673 179.673 178.941 0.732 RESID 93 (A): CA 55.353 55.353 53.725 1.627 RESID 93 (A): CB 18.455 18.455 18.367 0.088 RESID 94 (A): N 121.514 121.514 120.986 0.528 RESID 94 (A): HA 4.064 4.064 4.121 -0.057 RESID 94 (A): C 180.373 180.373 179.111 1.262 RESID 94 (A): CA 55.418 55.418 53.888 1.530 RESID 94 (A): CB 19.268 19.268 18.248 1.020 RESID 94 (A): H 7.228 7.228 7.836 -0.608 RESID 95 (I): N 120.330 120.330 119.771 0.559 RESID 95 (I): HA 3.358 3.358 3.664 -0.306 RESID 95 (I): C 175.639 175.639 177.060 -1.421 RESID 95 (I): CA 66.564 66.564 62.851 3.713 RESID 95 (I): CB 38.854 38.854 37.719 1.135 RESID 95 (I): H 7.738 7.738 7.835 -0.097 RESID 96 (K): N 119.846 119.846 119.536 0.310 RESID 96 (K): HA 3.144 3.144 3.969 -0.825 RESID 96 (K): C 177.288 177.288 178.656 -1.368 RESID 96 (K): CA 60.420 60.420 59.041 1.379 RESID 96 (K): CB 32.612 32.612 31.737 0.875 RESID 96 (K): H 8.087 8.087 7.445 0.642 RESID 97 (Q): N 116.484 116.484 119.156 -2.672 RESID 97 (Q): HA 3.848 3.848 4.041 -0.193 RESID 97 (Q): C 177.461 177.461 178.125 -0.664 RESID 97 (Q): CA 59.069 59.069 58.873 0.196 RESID 97 (Q): CB 28.799 28.799 28.377 0.422 RESID 97 (Q): H 7.700 7.700 7.681 0.019 RESID 98 (A): N 121.852 121.852 121.402 0.450 RESID 98 (A): HA 3.921 3.921 4.088 -0.167 RESID 98 (A): C 174.452 174.452 179.839 -5.387 RESID 98 (A): CA 55.207 55.207 54.727 0.480 RESID 98 (A): CB 18.356 18.356 18.532 -0.176 RESID 98 (A): H 7.456 7.456 7.538 -0.082 RESID 99 (I): N 118.810 118.810 118.949 -0.139 RESID 99 (I): HA 3.037 3.037 3.736 -0.699 RESID 99 (I): C 176.476 176.476 176.964 -0.488 RESID 99 (I): CA 65.925 65.925 62.860 3.065 RESID 99 (I): CB 38.622 38.622 36.877 1.744 RESID 99 (I): H 7.692 7.692 8.502 -0.810 RESID 100 (A): N 120.478 120.478 120.887 -0.409 RESID 100 (A): HA 3.713 3.713 4.193 -0.480 RESID 100 (A): C 179.910 179.910 178.887 1.023 RESID 100 (A): CA 55.491 55.491 53.731 1.760 RESID 100 (A): CB 18.656 18.656 19.290 -0.633 RESID 100 (A): H 8.164 8.164 8.067 0.097 RESID 101 (A): N 116.616 116.616 120.732 -4.116 RESID 101 (A): HA 4.084 4.084 4.071 0.013 RESID 101 (A): C 177.705 177.705 178.849 -1.144 RESID 101 (A): CA 54.113 54.113 54.209 -0.096 RESID 101 (A): CB 19.576 19.576 19.287 0.289 RESID 101 (A): H 7.649 7.649 7.881 -0.232 RESID 102 (N): N 114.293 114.293 115.059 -0.766 RESID 102 (N): HA 4.753 4.753 4.705 0.048 RESID 102 (N): C 172.210 172.210 175.995 -3.785 RESID 102 (N): CA 54.809 54.809 54.063 0.746 RESID 102 (N): CB 43.388 43.388 40.020 3.368 RESID 102 (N): H 7.110 7.110 7.872 -0.762 N HA C CA CB H RESID 3 (T): 4.673 -0.407 -0.786 1.403 0.110 -0.268 RESID 4 (Q): 5.742 0.001 1.475 0.799 -0.112 0.594 RESID 5 (F): 3.841 0.312 -0.614 2.695 -0.601 0.153 RESID 6 (K): 5.045 0.054 0.971 0.277 0.503 1.318 RESID 7 (T): -1.282 0.108 -1.399 -0.585 0.994 0.107 RESID 8 (A): 0.079 -0.383 -0.463 0.319 0.204 0.150 RESID 9 (S): -0.149 0.038 -0.198 -0.109 0.515 -0.219 RESID 10 (E): 1.278 0.127 0.496 1.043 2.894 0.050 RESID 11 (F): 1.458 -0.910 -0.067 0.322 -0.970 -0.968 RESID 12 (D): -0.354 0.087 -0.147 0.065 0.254 -0.933 RESID 13 (S): -1.121 -0.128 0.164 0.987 0.456 -0.157 RESID 14 (A): 1.420 -0.008 0.540 0.187 0.341 0.489 RESID 15 (I): -6.859 -0.034 -1.226 0.098 1.205 -0.914 RESID 16 (A): 2.507 -0.177 -1.395 0.403 0.366 -0.656 RESID 17 (Q): -2.715 0.004 -0.411 1.214 4.320 -0.403 RESID 18 (D): 3.782 0.273 -0.522 ----- -0.775 0.040 RESID 19 (K): 3.787 -0.070 -2.040 0.611 -0.929 0.821 RESID 20 (L): -1.000 -0.397 -1.491 2.730 -1.624 -0.060 RESID 21 (V): 3.012 -0.376 -0.934 1.230 0.019 0.204 RESID 22 (V): 1.940 -0.746 0.361 1.984 0.801 0.311 RESID 23 (V): -4.587 -0.600 0.233 1.018 -0.370 1.193 RESID 24 (A): 4.131 -0.562 -2.100 2.239 -1.613 0.834 RESID 25 (F): -0.122 0.346 -0.362 -1.015 1.123 0.866 RESID 26 (Y): -1.135 0.416 -3.619 -0.146 0.144 -0.072 RESID 27 (A): -2.425 -0.102 1.427 0.011 1.891 -1.819 RESID 28 (T): 5.181 -0.264 -0.342 1.611 0.573 1.972 RESID 29 (W): -4.618 -0.370 ----- -1.427 0.977 -0.664 RESID 30 (C): ----- -1.136 ----- 1.257 7.030 ----- RESID 31 (G): ----- ----- ----- 2.302 ----- ----- RESID 32 (P): ----- 0.155 -1.203 0.288 1.105 ----- RESID 33 (C): -0.270 0.582 ----- 4.480 9.046 -0.497 RESID 34 (K): ----- -0.005 -0.332 1.038 0.437 ----- RESID 35 (M): 1.538 -0.142 -0.972 -0.354 -0.493 -0.181 RESID 36 (I): -6.078 0.405 -0.418 -1.969 2.241 -0.963 RESID 37 (A): 1.468 -0.342 ----- 1.355 -0.517 -0.392 RESID 38 (P): ----- -0.048 0.198 0.254 -0.114 ----- RESID 39 (M): -0.095 -0.453 -4.330 1.080 0.086 -0.243 RESID 40 (I): -1.520 -0.153 -0.608 -0.862 -1.525 -1.355 RESID 41 (E): -0.649 -0.239 0.632 0.603 0.746 -0.242 RESID 42 (K): 1.528 -0.036 0.333 0.537 -0.458 -0.285 RESID 43 (F): 2.254 0.354 0.597 -1.579 -1.024 -0.515 RESID 44 (S): 4.531 0.215 -0.884 1.345 0.813 0.076 RESID 45 (E): 0.438 -0.044 -0.032 -0.008 0.774 -0.456 RESID 46 (Q): 3.012 -0.397 1.340 3.517 1.218 0.126 RESID 47 (Y): -3.158 0.184 ----- 2.554 1.097 0.209 RESID 48 (P): ----- -0.054 -0.147 0.996 0.324 ----- RESID 49 (Q): 3.680 -0.088 -0.111 1.849 -0.693 1.110 RESID 50 (A): 5.009 0.423 -1.727 -0.133 0.942 0.419 RESID 51 (D): -0.466 0.586 -0.287 -0.105 1.597 0.093 RESID 52 (F): 2.306 0.094 0.510 1.984 2.868 1.696 RESID 53 (Y): 0.860 0.299 -1.359 0.292 4.600 0.377 RESID 54 (K): -4.681 0.777 -1.836 -0.600 3.227 -0.428 RESID 55 (L): 0.813 0.011 -4.100 2.506 2.853 0.029 RESID 56 (D): 9.891 -0.824 0.107 0.920 -0.552 -0.036 RESID 57 (V): 5.424 -0.600 -0.460 0.949 0.017 -0.008 RESID 58 (D): 2.335 0.276 -0.244 1.058 0.105 0.242 RESID 59 (E): 1.695 -0.062 -1.449 0.896 0.497 -0.224 RESID 60 (L): -1.184 0.211 -0.584 -0.486 3.325 -1.025 RESID 61 (G): 2.619 ----- 0.519 1.826 ----- 0.361 RESID 62 (D): 0.458 -0.056 0.277 0.057 -0.121 0.874 RESID 63 (V): 0.882 -0.470 1.952 1.113 -0.025 -0.386 RESID 64 (A): 1.919 0.753 -1.333 1.478 0.390 -0.335 RESID 65 (Q): 2.505 -0.058 ----- 1.835 0.780 0.519 RESID 66 (K): -0.113 -0.032 -1.493 0.783 0.746 -0.078 RESID 67 (N): 0.334 -0.212 -2.828 1.537 1.636 -0.566 RESID 68 (E): -0.707 -0.116 -0.005 0.338 0.380 0.091 RESID 69 (V): 1.658 -0.024 -0.930 0.070 -0.008 -0.470 RESID 70 (S): 0.735 -0.208 -1.792 0.579 0.846 -0.010 RESID 71 (A): 1.356 -0.201 -0.223 0.060 0.045 0.147 RESID 72 (M): 1.497 -0.325 ----- 5.985 1.554 0.362 RESID 73 (P): ----- -0.130 -1.055 1.882 1.340 ----- RESID 74 (T): 0.021 0.313 -2.544 1.942 2.896 -0.720 RESID 75 (L): 2.962 0.554 -0.374 -0.220 2.876 0.252 RESID 76 (L): -0.638 -0.056 -1.928 0.197 2.930 0.505 RESID 77 (L): 3.146 0.108 -1.676 1.127 1.071 0.094 RESID 78 (F): -0.555 0.587 -0.895 -0.381 1.410 0.400 RESID 79 (K): -3.495 -0.252 1.082 2.606 2.372 0.085 RESID 80 (N): 1.352 -0.234 -0.807 0.709 2.013 -0.455 RESID 81 (G): -1.682 ----- -2.095 0.005 ----- -0.323 RESID 82 (K): 1.196 0.436 -1.715 0.754 2.740 -0.751 RESID 83 (E): 10.158 0.260 2.110 -0.058 1.392 0.967 RESID 84 (V): 4.528 0.250 1.444 -0.584 -0.843 0.956 RESID 85 (A): 0.872 -0.159 -0.734 1.482 1.205 -0.125 RESID 86 (K): -0.638 0.171 -0.272 0.258 0.956 -0.227 RESID 87 (V): 0.105 -0.205 -0.395 0.616 -0.360 0.037 RESID 88 (V): 3.681 0.063 0.472 0.702 2.426 0.464 RESID 89 (G): 1.644 ----- ----- -1.429 ----- 0.636 RESID 90 (A): ----- -0.058 -2.927 -1.171 0.483 ----- RESID 91 (N): -1.624 0.085 ----- 0.255 1.782 -0.557 RESID 92 (P): ----- -0.018 ----- -1.522 ----- ----- RESID 93 (A): ----- -0.176 0.732 1.627 0.088 ----- RESID 94 (A): 0.528 -0.057 1.262 1.530 1.020 -0.608 RESID 95 (I): 0.559 -0.306 -1.421 3.713 1.135 -0.097 RESID 96 (K): 0.310 -0.825 -1.368 1.379 0.875 0.642 RESID 97 (Q): -2.672 -0.193 -0.664 0.196 0.422 0.019 RESID 98 (A): 0.450 -0.167 -5.387 0.480 -0.176 -0.082 RESID 99 (I): -0.139 -0.699 -0.488 3.065 1.744 -0.810 RESID 100 (A): -0.409 -0.480 1.023 1.760 -0.633 0.097 RESID 101 (A): -4.116 0.013 -1.144 -0.096 0.289 -0.232 RESID 102 (N): -0.766 0.048 -3.785 0.746 3.368 -0.762 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 91 Average Difference: -0.886 +/- 2.914 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 105 Average Difference: 0.055 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.516 ppm Count: 89 Average Difference: 0.665 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 100 Average Difference: -0.818 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.893 ppm Count: 96 Average Difference: -0.939 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 91 Average Difference: 0.001 +/- 0.633 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 120.107 5.875 RESID 2 (V): HA 4.054 4.054 4.759 -0.705 RESID 2 (V): CA 61.397 61.397 61.224 0.173 RESID 2 (V): CB 32.844 32.844 33.213 -0.369 RESID 2 (V): H 8.576 8.576 7.443 1.133 RESID 3 (T): N 126.926 126.926 122.737 4.189 RESID 3 (T): HA 4.120 4.120 4.503 -0.383 RESID 3 (T): C 172.671 172.671 173.018 -0.347 RESID 3 (T): CA 64.010 64.010 63.115 0.895 RESID 3 (T): CB 70.030 70.030 70.334 -0.304 RESID 3 (T): H 7.787 7.787 8.181 -0.394 RESID 4 (Q): N 128.743 128.743 123.347 5.396 RESID 4 (Q): HA 4.726 4.726 5.113 -0.387 RESID 4 (Q): C 176.254 176.254 175.143 1.111 RESID 4 (Q): CA 54.925 54.925 54.332 0.593 RESID 4 (Q): CB 30.039 30.039 30.253 -0.214 RESID 4 (Q): H 8.976 8.976 8.218 0.758 RESID 5 (F): N 127.295 127.295 124.289 3.006 RESID 5 (F): HA 4.793 4.793 4.450 0.343 RESID 5 (F): C 175.627 175.627 177.247 -1.620 RESID 5 (F): CA 59.080 59.080 56.956 2.124 RESID 5 (F): CB 41.083 41.083 40.239 0.844 RESID 5 (F): H 8.434 8.434 8.014 0.420 RESID 6 (K): N 120.464 120.464 117.581 2.883 RESID 6 (K): HA 4.623 4.623 4.389 0.234 RESID 6 (K): C 176.504 176.504 175.549 0.955 RESID 6 (K): CA 56.526 56.526 56.625 -0.099 RESID 6 (K): CB 34.660 34.660 33.424 1.236 RESID 6 (K): H 9.821 9.821 8.411 1.410 RESID 7 (T): N 108.286 108.286 108.548 -0.262 RESID 7 (T): HA 4.738 4.738 4.611 0.127 RESID 7 (T): C 173.410 173.410 174.771 -1.361 RESID 7 (T): CA 59.287 59.287 59.614 -0.327 RESID 7 (T): CB 73.138 73.138 71.824 1.314 RESID 7 (T): H 7.467 7.467 7.364 0.103 RESID 8 (A): N 125.007 125.007 124.602 0.405 RESID 8 (A): HA 3.705 3.705 4.094 -0.389 RESID 8 (A): C 178.859 178.859 179.406 -0.547 RESID 8 (A): CA 55.453 55.453 55.245 0.208 RESID 8 (A): CB 18.689 18.689 18.065 0.624 RESID 8 (A): H 9.038 9.038 8.941 0.097 RESID 9 (S): N 113.408 113.408 114.517 -1.109 RESID 9 (S): HA 4.124 4.124 4.134 -0.010 RESID 9 (S): C 176.575 176.575 177.070 -0.495 RESID 9 (S): CA 61.528 61.528 61.558 -0.030 RESID 9 (S): CB 62.703 62.703 61.972 0.731 RESID 9 (S): H 8.159 8.159 8.427 -0.268 RESID 10 (E): N 123.005 123.005 121.761 1.244 RESID 10 (E): HA 3.853 3.853 3.734 0.119 RESID 10 (E): C 178.294 178.294 178.138 0.156 RESID 10 (E): CA 59.266 59.266 58.760 0.506 RESID 10 (E): CB 31.536 31.536 28.873 2.663 RESID 10 (E): H 7.552 7.552 7.737 -0.185 RESID 11 (F): N 121.633 121.633 119.836 1.797 RESID 11 (F): HA 2.864 2.864 3.544 -0.680 RESID 11 (F): C 176.786 176.786 176.884 -0.098 RESID 11 (F): CA 61.182 61.182 60.842 0.340 RESID 11 (F): CB 38.202 38.202 39.053 -0.852 RESID 11 (F): H 6.632 6.632 7.567 -0.935 RESID 12 (D): N 118.991 118.991 119.122 -0.131 RESID 12 (D): HA 3.841 3.841 3.736 0.105 RESID 12 (D): C 178.286 178.286 178.435 -0.149 RESID 12 (D): CA 57.547 57.547 57.367 0.180 RESID 12 (D): CB 40.790 40.790 40.560 0.230 RESID 12 (D): H 7.687 7.687 8.500 -0.813 RESID 13 (S): N 112.966 112.966 114.705 -1.739 RESID 13 (S): HA 4.022 4.022 4.079 -0.057 RESID 13 (S): C 175.827 175.827 175.878 -0.051 RESID 13 (S): CA 61.410 61.410 60.693 0.717 RESID 13 (S): CB 63.499 63.499 63.022 0.477 RESID 13 (S): H 7.563 7.563 7.883 -0.320 RESID 14 (A): N 124.823 124.823 122.676 2.147 RESID 14 (A): HA 4.025 4.025 3.949 0.076 RESID 14 (A): C 179.909 179.909 179.956 -0.047 RESID 14 (A): CA 54.710 54.710 54.661 0.049 RESID 14 (A): CB 19.286 19.286 18.696 0.590 RESID 14 (A): H 7.671 7.671 7.321 0.350 RESID 15 (I): N 108.002 108.002 114.309 -6.307 RESID 15 (I): HA 3.721 3.721 3.768 -0.047 RESID 15 (I): C 175.512 175.512 176.785 -1.273 RESID 15 (I): CA 64.058 64.058 63.921 0.137 RESID 15 (I): CB 38.277 38.277 36.983 1.294 RESID 15 (I): H 7.195 7.195 7.990 -0.795 RESID 16 (A): N 123.051 123.051 120.348 2.703 RESID 16 (A): HA 4.013 4.013 4.370 -0.357 RESID 16 (A): C 176.636 176.636 177.809 -1.173 RESID 16 (A): CA 52.318 52.318 51.961 0.357 RESID 16 (A): CB 18.956 18.956 18.576 0.380 RESID 16 (A): H 6.623 6.623 7.317 -0.694 RESID 17 (Q): N 116.236 116.236 118.943 -2.707 RESID 17 (Q): HA 4.198 4.198 4.332 -0.134 RESID 17 (Q): C 174.965 174.965 175.177 -0.212 RESID 17 (Q): CA 56.422 56.422 54.778 1.644 RESID 17 (Q): CB 34.338 34.338 29.710 4.628 RESID 17 (Q): H 7.140 7.140 7.608 -0.468 RESID 18 (D): N 123.905 123.905 118.987 4.918 RESID 18 (D): HA 4.998 4.998 4.538 0.460 RESID 18 (D): C 174.817 174.817 175.111 -0.294 RESID 18 (D): CB 39.414 39.414 40.152 -0.738 RESID 18 (D): H 8.651 8.651 8.678 -0.027 RESID 19 (K): N 119.499 119.499 116.065 3.434 RESID 19 (K): HA 4.384 4.384 4.448 -0.064 RESID 19 (K): C 172.740 172.740 175.163 -2.423 RESID 19 (K): CA 55.163 55.163 54.462 0.701 RESID 19 (K): CB 34.721 34.721 35.691 -0.970 RESID 19 (K): H 7.950 7.950 7.135 0.815 RESID 20 (L): N 121.877 121.877 124.330 -2.453 RESID 20 (L): HA 4.972 4.972 4.781 0.191 RESID 20 (L): C 173.937 173.937 174.997 -1.060 RESID 20 (L): CA 57.132 57.132 54.657 2.475 RESID 20 (L): CB 42.012 42.012 41.770 0.242 RESID 20 (L): H 8.641 8.641 8.464 0.177 RESID 21 (V): N 129.812 129.812 129.369 0.443 RESID 21 (V): HA 4.439 4.439 4.613 -0.174 RESID 21 (V): C 173.493 173.493 174.537 -1.044 RESID 21 (V): CA 62.510 62.510 61.892 0.617 RESID 21 (V): CB 34.732 34.732 33.120 1.612 RESID 21 (V): H 9.263 9.263 9.151 0.112 RESID 22 (V): N 131.684 131.684 129.575 2.109 RESID 22 (V): HA 4.408 4.408 4.830 -0.422 RESID 22 (V): C 174.331 174.331 173.979 0.352 RESID 22 (V): CA 61.561 61.561 60.333 1.228 RESID 22 (V): CB 33.630 33.630 33.307 0.323 RESID 22 (V): H 9.006 9.006 9.036 -0.030 RESID 23 (V): N 126.475 126.475 130.730 -4.255 RESID 23 (V): HA 4.422 4.422 5.039 -0.617 RESID 23 (V): C 174.342 174.342 174.252 0.090 RESID 23 (V): CA 61.672 61.672 59.736 1.936 RESID 23 (V): CB 34.042 34.042 34.881 -0.839 RESID 23 (V): H 9.551 9.551 8.335 1.216 RESID 24 (A): N 131.649 131.649 127.459 4.190 RESID 24 (A): HA 4.953 4.953 5.491 -0.538 RESID 24 (A): C 174.683 174.683 177.180 -2.497 RESID 24 (A): CA 51.712 51.712 49.578 2.134 RESID 24 (A): CB 20.149 20.149 21.873 -1.724 RESID 24 (A): H 8.991 8.991 8.376 0.615 RESID 25 (F): N 124.535 124.535 125.492 -0.957 RESID 25 (F): HA 5.002 5.002 4.655 0.347 RESID 25 (F): C 174.231 174.231 174.793 -0.562 RESID 25 (F): CA 58.196 58.196 59.949 -1.753 RESID 25 (F): CB 40.231 40.231 38.874 1.357 RESID 25 (F): H 9.231 9.231 8.806 0.425 RESID 26 (Y): N 121.986 121.986 124.625 -2.639 RESID 26 (Y): HA 5.112 5.112 4.697 0.415 RESID 26 (Y): C 170.727 170.727 173.681 -2.954 RESID 26 (Y): CA 55.240 55.240 57.155 -1.915 RESID 26 (Y): CB 43.023 43.023 43.813 -0.790 RESID 26 (Y): H 8.869 8.869 9.245 -0.376 RESID 27 (A): N 117.474 117.474 119.954 -2.480 RESID 27 (A): HA 4.329 4.329 4.427 -0.098 RESID 27 (A): C 178.755 178.755 175.773 2.982 RESID 27 (A): CA 50.966 50.966 51.607 -0.641 RESID 27 (A): CB 22.735 22.735 20.420 2.315 RESID 27 (A): H 6.235 6.235 8.104 -1.869 RESID 28 (T): N 119.624 119.624 111.135 8.489 RESID 28 (T): HA 3.907 3.907 4.322 -0.415 RESID 28 (T): C 174.360 174.360 174.386 -0.026 RESID 28 (T): CA 65.865 65.865 62.900 2.965 RESID 28 (T): CB 69.336 69.336 69.340 -0.004 RESID 28 (T): H 10.381 10.381 8.018 2.363 RESID 29 (W): N 115.983 115.983 122.700 -6.717 RESID 29 (W): HA 4.590 4.590 5.075 -0.485 RESID 29 (W): CA 53.924 53.924 55.716 -1.792 RESID 29 (W): CB 29.460 29.460 28.392 1.068 RESID 29 (W): H 6.472 6.472 7.201 -0.729 RESID 30 (C): HA 3.857 3.857 4.937 -1.080 RESID 30 (C): CA 58.536 58.536 57.589 0.947 RESID 30 (C): CB 37.005 37.005 30.226 6.779 RESID 31 (G): CA 48.989 48.989 46.502 2.486 RESID 32 (P): HA 4.398 4.398 4.310 0.088 RESID 32 (P): C 177.189 177.189 178.138 -0.949 RESID 32 (P): CA 65.366 65.366 64.359 1.007 RESID 32 (P): CB 32.289 32.289 31.179 1.110 RESID 33 (C): N 111.468 111.468 110.625 0.843 RESID 33 (C): HA 4.223 4.223 3.977 0.246 RESID 33 (C): CA 65.801 65.801 60.087 5.714 RESID 33 (C): CB 34.949 34.949 26.111 8.838 RESID 33 (C): H 7.991 7.991 7.937 0.054 RESID 34 (K): HA 3.968 3.968 4.075 -0.107 RESID 34 (K): C 178.052 178.052 177.706 0.346 RESID 34 (K): CA 59.661 59.661 59.203 0.458 RESID 34 (K): CB 32.513 32.513 32.354 0.159 RESID 35 (M): N 117.236 117.236 114.878 2.358 RESID 35 (M): HA 4.194 4.194 4.464 -0.270 RESID 35 (M): C 177.451 177.451 178.132 -0.681 RESID 35 (M): CA 57.938 57.938 58.090 -0.152 RESID 35 (M): CB 32.628 32.628 33.672 -1.044 RESID 35 (M): H 7.326 7.326 7.406 -0.080 RESID 36 (I): N 113.758 113.758 120.539 -6.781 RESID 36 (I): HA 4.345 4.345 3.883 0.462 RESID 36 (I): C 176.183 176.183 176.829 -0.646 RESID 36 (I): CA 60.656 60.656 62.553 -1.897 RESID 36 (I): CB 39.657 39.657 37.819 1.838 RESID 36 (I): H 7.315 7.315 7.942 -0.627 RESID 37 (A): N 126.738 126.738 124.376 2.362 RESID 37 (A): HA 4.095 4.095 4.107 -0.012 RESID 37 (A): CA 57.562 57.562 57.107 0.455 RESID 37 (A): CB 15.912 15.912 16.216 -0.304 RESID 37 (A): H 7.447 7.447 8.077 -0.630 RESID 38 (P): HA 4.270 4.270 4.187 0.083 RESID 38 (P): C 178.922 178.922 178.646 0.276 RESID 38 (P): CA 65.743 65.743 65.633 0.110 RESID 38 (P): CB 31.224 31.224 31.356 -0.132 RESID 39 (M): N 118.310 118.310 117.353 0.957 RESID 39 (M): HA 3.859 3.859 4.014 -0.155 RESID 39 (M): C 174.441 174.441 178.360 -3.919 RESID 39 (M): CA 58.390 58.390 57.879 0.511 RESID 39 (M): CB 31.394 31.394 31.474 -0.080 RESID 39 (M): H 7.063 7.063 7.312 -0.249 RESID 40 (I): N 119.013 119.013 118.583 0.430 RESID 40 (I): HA 3.595 3.595 3.383 0.212 RESID 40 (I): C 177.267 177.267 178.134 -0.867 RESID 40 (I): CA 64.393 64.393 64.399 -0.006 RESID 40 (I): CB 36.259 36.259 37.253 -0.994 RESID 40 (I): H 7.752 7.752 8.531 -0.779 RESID 41 (E): N 119.530 119.530 121.450 -1.920 RESID 41 (E): HA 3.572 3.572 3.790 -0.218 RESID 41 (E): C 179.597 179.597 178.806 0.791 RESID 41 (E): CA 59.878 59.878 59.534 0.344 RESID 41 (E): CB 29.900 29.900 29.356 0.544 RESID 41 (E): H 7.442 7.442 7.864 -0.422 RESID 42 (K): N 122.053 122.053 120.286 1.767 RESID 42 (K): HA 3.932 3.932 4.038 -0.106 RESID 42 (K): C 179.390 179.390 179.281 0.109 RESID 42 (K): CA 59.532 59.532 59.284 0.248 RESID 42 (K): CB 31.281 31.281 32.305 -1.024 RESID 42 (K): H 7.428 7.428 7.726 -0.298 RESID 43 (F): N 120.250 120.250 118.107 2.143 RESID 43 (F): HA 4.639 4.639 4.141 0.498 RESID 43 (F): C 177.337 177.337 176.141 1.196 RESID 43 (F): CA 59.331 59.331 57.747 1.584 RESID 43 (F): CB 37.737 37.737 37.710 0.027 RESID 43 (F): H 8.337 8.337 8.585 -0.248 RESID 44 (S): N 117.203 117.203 112.288 4.915 RESID 44 (S): HA 2.967 2.967 3.081 -0.114 RESID 44 (S): C 174.934 174.934 174.846 0.088 RESID 44 (S): CA 61.159 61.159 59.058 2.101 RESID 44 (S): CB 62.353 62.353 62.080 0.273 RESID 44 (S): H 7.754 7.754 7.538 0.216 RESID 45 (E): N 121.664 121.664 119.599 2.065 RESID 45 (E): HA 4.049 4.049 4.052 -0.003 RESID 45 (E): C 177.360 177.360 177.171 0.189 RESID 45 (E): CA 57.739 57.739 57.129 0.610 RESID 45 (E): CB 30.191 30.191 29.837 0.354 RESID 45 (E): H 6.884 6.884 7.399 -0.515 RESID 46 (Q): N 118.766 118.766 116.005 2.761 RESID 46 (Q): HA 3.948 3.948 4.270 -0.322 RESID 46 (Q): C 177.431 177.431 176.547 0.884 RESID 46 (Q): CA 58.372 58.372 54.971 3.401 RESID 46 (Q): CB 30.160 30.160 29.347 0.813 RESID 46 (Q): H 7.551 7.551 7.119 0.432 RESID 47 (Y): N 117.012 117.012 120.181 -3.169 RESID 47 (Y): HA 4.971 4.971 4.772 0.199 RESID 47 (Y): CA 56.523 56.523 53.948 2.575 RESID 47 (Y): CB 38.479 38.479 37.004 1.475 RESID 47 (Y): H 7.426 7.426 7.198 0.228 RESID 48 (P): HA 4.388 4.388 4.481 -0.093 RESID 48 (P): C 176.927 176.927 177.458 -0.531 RESID 48 (P): CA 65.425 65.425 64.353 1.072 RESID 48 (P): CB 32.619 32.619 32.233 0.386 RESID 49 (Q): N 120.194 120.194 114.748 5.446 RESID 49 (Q): HA 4.369 4.369 4.419 -0.050 RESID 49 (Q): C 174.438 174.438 173.968 0.470 RESID 49 (Q): CA 56.832 56.832 55.313 1.518 RESID 49 (Q): CB 28.164 28.164 28.633 -0.469 RESID 49 (Q): H 9.624 9.624 8.644 0.980 RESID 50 (A): N 128.180 128.180 122.200 5.980 RESID 50 (A): HA 5.048 5.048 4.786 0.262 RESID 50 (A): C 174.685 174.685 176.100 -1.415 RESID 50 (A): CA 50.518 50.518 50.473 0.045 RESID 50 (A): CB 22.754 22.754 21.457 1.296 RESID 50 (A): H 8.179 8.179 7.672 0.507 RESID 51 (D): N 121.032 121.032 121.891 -0.859 RESID 51 (D): HA 5.102 5.102 4.726 0.376 RESID 51 (D): C 174.171 174.171 174.461 -0.290 RESID 51 (D): CA 53.515 53.515 53.216 0.299 RESID 51 (D): CB 44.782 44.782 44.234 0.548 RESID 51 (D): H 8.435 8.435 8.904 -0.469 RESID 52 (F): N 121.696 121.696 119.508 2.188 RESID 52 (F): HA 5.172 5.172 5.287 -0.115 RESID 52 (F): C 174.110 174.110 173.580 0.530 RESID 52 (F): CA 57.189 57.189 54.967 2.222 RESID 52 (F): CB 42.291 42.291 39.638 2.653 RESID 52 (F): H 8.983 8.983 7.263 1.720 RESID 53 (Y): N 122.042 122.042 121.316 0.726 RESID 53 (Y): HA 5.495 5.495 5.188 0.307 RESID 53 (Y): C 174.002 174.002 175.102 -1.100 RESID 53 (Y): CA 56.214 56.214 56.191 0.023 RESID 53 (Y): CB 46.407 46.407 42.426 3.981 RESID 53 (Y): H 9.362 9.362 9.098 0.264 RESID 54 (K): N 116.808 116.808 120.606 -3.798 RESID 54 (K): HA 5.505 5.505 4.937 0.568 RESID 54 (K): C 172.792 172.792 174.846 -2.054 RESID 54 (K): CA 53.943 53.943 55.239 -1.296 RESID 54 (K): CB 36.950 36.950 35.992 0.958 RESID 54 (K): H 8.463 8.463 9.003 -0.540 RESID 55 (L): N 123.826 123.826 125.131 -1.305 RESID 55 (L): HA 4.472 4.472 4.537 -0.065 RESID 55 (L): C 171.652 171.652 175.603 -3.951 RESID 55 (L): CA 55.906 55.906 53.800 2.106 RESID 55 (L): CB 46.528 46.528 43.521 3.007 RESID 55 (L): H 8.688 8.688 8.898 -0.210 RESID 56 (D): N 127.169 127.169 125.638 1.531 RESID 56 (D): HA 4.130 4.130 4.629 -0.499 RESID 56 (D): C 177.692 177.692 176.628 1.064 RESID 56 (D): CA 54.074 54.074 54.929 -0.855 RESID 56 (D): CB 41.388 41.388 40.916 0.472 RESID 56 (D): H 8.595 8.595 9.007 -0.412 RESID 57 (V): N 123.562 123.562 126.306 -2.744 RESID 57 (V): HA 3.491 3.491 3.981 -0.490 RESID 57 (V): C 175.413 175.413 176.682 -1.269 RESID 57 (V): CA 65.095 65.095 65.073 0.022 RESID 57 (V): CB 31.658 31.658 32.235 -0.577 RESID 57 (V): H 8.712 8.712 8.877 -0.165 RESID 58 (D): N 120.070 120.070 118.077 1.993 RESID 58 (D): HA 4.827 4.827 4.602 0.225 RESID 58 (D): C 177.131 177.131 177.629 -0.498 RESID 58 (D): CA 57.693 57.693 57.272 0.421 RESID 58 (D): CB 40.827 40.827 41.241 -0.414 RESID 58 (D): H 8.670 8.670 8.433 0.237 RESID 59 (E): N 120.889 120.889 116.862 4.027 RESID 59 (E): HA 4.358 4.358 4.441 -0.083 RESID 59 (E): C 176.606 176.606 178.755 -2.149 RESID 59 (E): CA 57.881 57.881 57.078 0.803 RESID 59 (E): CB 32.138 32.138 31.176 0.962 RESID 59 (E): H 7.616 7.616 8.113 -0.497 RESID 60 (L): N 122.457 122.457 123.668 -1.211 RESID 60 (L): HA 4.916 4.916 4.582 0.334 RESID 60 (L): C 176.538 176.538 177.283 -0.745 RESID 60 (L): CA 52.864 52.864 53.508 -0.645 RESID 60 (L): CB 42.270 42.270 38.633 3.637 RESID 60 (L): H 7.690 7.690 8.742 -1.052 RESID 61 (G): N 112.065 112.065 109.452 2.613 RESID 61 (G): C 175.917 175.917 175.447 0.470 RESID 61 (G): CA 48.760 48.760 46.879 1.881 RESID 61 (G): H 8.267 8.267 8.313 -0.046 RESID 62 (D): N 120.904 120.904 120.695 0.209 RESID 62 (D): HA 4.302 4.302 4.355 -0.053 RESID 62 (D): C 178.355 178.355 178.153 0.202 RESID 62 (D): CA 57.045 57.045 57.123 -0.078 RESID 62 (D): CB 39.646 39.646 39.870 -0.224 RESID 62 (D): H 9.155 9.155 8.172 0.983 RESID 63 (V): N 121.465 121.465 120.865 0.600 RESID 63 (V): HA 3.310 3.310 3.820 -0.510 RESID 63 (V): C 178.724 178.724 177.020 1.704 RESID 63 (V): CA 65.878 65.878 65.174 0.703 RESID 63 (V): CB 31.718 31.718 31.843 -0.125 RESID 63 (V): H 7.263 7.263 7.766 -0.503 RESID 64 (A): N 123.341 123.341 121.224 2.117 RESID 64 (A): HA 3.774 3.774 3.397 0.377 RESID 64 (A): C 177.984 177.984 179.479 -1.495 RESID 64 (A): CA 56.326 56.326 55.025 1.301 RESID 64 (A): CB 18.296 18.296 18.050 0.246 RESID 64 (A): H 7.248 7.248 7.739 -0.491 RESID 65 (Q): N 118.749 118.749 117.043 1.706 RESID 65 (Q): HA 4.013 4.013 4.066 -0.053 RESID 65 (Q): CA 59.524 59.524 58.380 1.144 RESID 65 (Q): CB 28.802 28.802 28.433 0.369 RESID 65 (Q): H 8.276 8.276 7.817 0.459 RESID 66 (K): N 120.950 120.950 120.832 0.118 RESID 66 (K): HA 4.033 4.033 4.059 -0.026 RESID 66 (K): C 176.439 176.439 178.271 -1.832 RESID 66 (K): CA 59.276 59.276 58.993 0.283 RESID 66 (K): CB 32.706 32.706 32.229 0.477 RESID 66 (K): H 7.984 7.984 8.104 -0.120 RESID 67 (N): N 115.512 115.512 114.600 0.912 RESID 67 (N): HA 4.698 4.698 4.905 -0.207 RESID 67 (N): C 171.075 171.075 173.801 -2.726 RESID 67 (N): CA 54.555 54.555 53.420 1.135 RESID 67 (N): CB 40.572 40.572 38.858 1.714 RESID 67 (N): H 7.052 7.052 7.708 -0.656 RESID 68 (E): N 115.540 115.540 115.572 -0.032 RESID 68 (E): HA 3.724 3.724 3.856 -0.132 RESID 68 (E): C 175.135 175.135 174.964 0.171 RESID 68 (E): CA 57.472 57.472 56.753 0.719 RESID 68 (E): CB 27.320 27.320 27.085 0.235 RESID 68 (E): H 7.708 7.708 7.663 0.045 RESID 69 (V): N 121.037 121.037 119.965 1.072 RESID 69 (V): HA 3.891 3.891 3.753 0.138 RESID 69 (V): C 174.845 174.845 175.861 -1.016 RESID 69 (V): CA 63.315 63.315 63.720 -0.405 RESID 69 (V): CB 31.259 31.259 31.292 -0.033 RESID 69 (V): H 7.786 7.786 8.173 -0.387 RESID 70 (S): N 123.071 123.071 123.612 -0.541 RESID 70 (S): HA 4.453 4.453 4.493 -0.040 RESID 70 (S): C 172.450 172.450 173.957 -1.507 RESID 70 (S): CA 58.194 58.194 58.478 -0.284 RESID 70 (S): CB 65.148 65.148 64.087 1.061 RESID 70 (S): H 8.556 8.556 8.335 0.221 RESID 71 (A): N 127.000 127.000 126.756 0.244 RESID 71 (A): HA 4.554 4.554 4.579 -0.025 RESID 71 (A): C 175.018 175.018 175.835 -0.817 RESID 71 (A): CA 51.898 51.898 51.330 0.568 RESID 71 (A): CB 21.560 21.560 19.506 2.054 RESID 71 (A): H 7.884 7.884 8.091 -0.207 RESID 72 (M): N 120.240 120.240 123.221 -2.981 RESID 72 (M): HA 4.827 4.827 5.082 -0.255 RESID 72 (M): CA 57.888 57.888 51.010 6.878 RESID 72 (M): CB 36.102 36.102 31.921 4.181 RESID 72 (M): H 8.664 8.664 8.429 0.235 RESID 73 (P): HA 4.988 4.988 4.930 0.058 RESID 73 (P): C 175.162 175.162 176.342 -1.180 RESID 73 (P): CA 64.042 64.042 62.409 1.633 RESID 73 (P): CB 35.151 35.151 33.025 2.126 RESID 74 (T): N 114.942 114.942 116.637 -1.695 RESID 74 (T): HA 4.995 4.995 4.677 0.318 RESID 74 (T): C 170.891 170.891 173.689 -2.798 RESID 74 (T): CA 63.926 63.926 62.368 1.558 RESID 74 (T): CB 73.856 73.856 70.547 3.309 RESID 74 (T): H 7.490 7.490 8.270 -0.780 RESID 75 (L): N 132.149 132.149 129.393 2.756 RESID 75 (L): HA 5.493 5.493 5.104 0.389 RESID 75 (L): C 174.331 174.331 175.058 -0.727 RESID 75 (L): CA 53.852 53.852 54.197 -0.345 RESID 75 (L): CB 45.160 45.160 42.141 3.019 RESID 75 (L): H 9.427 9.427 8.611 0.816 RESID 76 (L): N 124.814 124.814 125.698 -0.884 RESID 76 (L): HA 4.932 4.932 4.854 0.078 RESID 76 (L): C 173.732 173.732 175.822 -2.090 RESID 76 (L): CA 54.032 54.032 53.909 0.123 RESID 76 (L): CB 46.726 46.726 43.439 3.287 RESID 76 (L): H 9.240 9.240 8.872 0.368 RESID 77 (L): N 123.770 123.770 120.977 2.793 RESID 77 (L): HA 5.251 5.251 5.538 -0.287 RESID 77 (L): C 174.442 174.442 176.078 -1.636 RESID 77 (L): CA 55.087 55.087 53.507 1.580 RESID 77 (L): CB 43.250 43.250 42.651 0.599 RESID 77 (L): H 8.175 8.175 8.030 0.145 RESID 78 (F): N 122.975 122.975 122.999 -0.024 RESID 78 (F): HA 5.397 5.397 4.942 0.455 RESID 78 (F): C 173.920 173.920 174.740 -0.820 RESID 78 (F): CA 56.867 56.867 57.299 -0.432 RESID 78 (F): CB 44.858 44.858 43.299 1.559 RESID 78 (F): H 9.742 9.742 9.355 0.387 RESID 79 (K): N 118.164 118.164 121.605 -3.441 RESID 79 (K): HA 4.817 4.817 4.782 0.035 RESID 79 (K): C 177.194 177.194 176.249 0.945 RESID 79 (K): CA 57.980 57.980 54.839 3.141 RESID 79 (K): CB 37.031 37.031 33.901 3.130 RESID 79 (K): H 8.745 8.745 8.584 0.161 RESID 80 (N): N 126.660 126.660 125.523 1.137 RESID 80 (N): HA 4.291 4.291 4.370 -0.079 RESID 80 (N): C 174.868 174.868 175.763 -0.895 RESID 80 (N): CA 54.925 54.925 53.965 0.960 RESID 80 (N): CB 38.055 38.055 36.297 1.758 RESID 80 (N): H 8.893 8.893 9.138 -0.245 RESID 81 (G): N 103.991 103.991 105.464 -1.473 RESID 81 (G): C 172.724 172.724 174.789 -2.065 RESID 81 (G): CA 46.145 46.145 45.550 0.595 RESID 81 (G): H 8.639 8.639 8.842 -0.203 RESID 82 (K): N 120.266 120.266 120.111 0.155 RESID 82 (K): HA 4.937 4.937 4.380 0.557 RESID 82 (K): C 174.364 174.364 176.127 -1.763 RESID 82 (K): CA 55.602 55.602 55.676 -0.074 RESID 82 (K): CB 35.830 35.830 33.373 2.457 RESID 82 (K): H 7.576 7.576 8.177 -0.601 RESID 83 (E): N 126.445 126.445 118.053 8.392 RESID 83 (E): HA 3.867 3.867 3.705 0.162 RESID 83 (E): C 176.728 176.728 173.787 2.941 RESID 83 (E): CA 57.345 57.345 57.230 0.115 RESID 83 (E): CB 30.927 30.927 29.465 1.462 RESID 83 (E): H 8.819 8.819 7.731 1.088 RESID 84 (V): N 123.147 123.147 120.080 3.067 RESID 84 (V): HA 4.417 4.417 4.209 0.208 RESID 84 (V): C 175.128 175.128 173.988 1.140 RESID 84 (V): CA 61.453 61.453 62.080 -0.627 RESID 84 (V): CB 33.692 33.692 35.059 -1.367 RESID 84 (V): H 9.258 9.258 8.009 1.249 RESID 85 (A): N 122.281 122.281 121.209 1.072 RESID 85 (A): HA 4.414 4.414 4.585 -0.171 RESID 85 (A): C 173.291 173.291 174.533 -1.242 RESID 85 (A): CA 53.133 53.133 51.713 1.420 RESID 85 (A): CB 22.544 22.544 21.289 1.255 RESID 85 (A): H 7.573 7.573 7.657 -0.084 RESID 86 (K): N 120.704 120.704 121.819 -1.115 RESID 86 (K): HA 4.933 4.933 4.551 0.382 RESID 86 (K): C 174.506 174.506 174.463 0.043 RESID 86 (K): CA 55.860 55.860 55.716 0.144 RESID 86 (K): CB 35.979 35.979 33.829 2.150 RESID 86 (K): H 8.014 8.014 8.240 -0.226 RESID 87 (V): N 126.817 126.817 125.196 1.621 RESID 87 (V): HA 4.276 4.276 4.452 -0.176 RESID 87 (V): C 174.002 174.002 174.383 -0.381 RESID 87 (V): CA 62.070 62.070 60.993 1.077 RESID 87 (V): CB 34.958 34.958 34.643 0.315 RESID 87 (V): H 9.186 9.186 8.946 0.240 RESID 88 (V): N 129.683 129.683 125.382 4.301 RESID 88 (V): HA 4.446 4.446 4.316 0.130 RESID 88 (V): C 175.594 175.594 174.685 0.909 RESID 88 (V): CA 62.462 62.462 61.154 1.308 RESID 88 (V): CB 33.275 33.275 32.191 1.084 RESID 88 (V): H 9.026 9.026 8.495 0.531 RESID 89 (G): N 114.918 114.918 115.654 -0.736 RESID 89 (G): CA 44.014 44.014 45.928 -1.914 RESID 89 (G): H 8.298 8.298 8.062 0.236 RESID 90 (A): HA 4.227 4.227 3.970 0.257 RESID 90 (A): C 174.279 174.279 175.072 -0.793 RESID 90 (A): CA 50.915 50.915 53.101 -2.186 RESID 90 (A): CB 18.480 18.480 18.049 0.431 RESID 91 (N): N 121.022 121.022 118.660 2.362 RESID 91 (N): HA 5.114 5.114 4.998 0.116 RESID 91 (N): CA 50.500 50.500 50.355 0.145 RESID 91 (N): CB 39.514 39.514 38.585 0.929 RESID 91 (N): H 7.360 7.360 8.347 -0.987 RESID 92 (P): HA 4.116 4.116 4.319 -0.203 RESID 92 (P): CA 63.392 63.392 64.563 -1.171 RESID 93 (A): HA 4.074 4.074 4.432 -0.358 RESID 93 (A): C 179.673 179.673 179.108 0.565 RESID 93 (A): CA 55.353 55.353 53.810 1.543 RESID 93 (A): CB 18.455 18.455 18.412 0.043 RESID 94 (A): N 121.514 121.514 120.944 0.570 RESID 94 (A): HA 4.064 4.064 4.193 -0.129 RESID 94 (A): C 180.373 180.373 179.110 1.263 RESID 94 (A): CA 55.418 55.418 54.060 1.357 RESID 94 (A): CB 19.268 19.268 18.293 0.976 RESID 94 (A): H 7.228 7.228 8.103 -0.875 RESID 95 (I): N 120.330 120.330 119.130 1.200 RESID 95 (I): HA 3.358 3.358 3.796 -0.438 RESID 95 (I): C 175.639 175.639 176.962 -1.323 RESID 95 (I): CA 66.564 66.564 62.688 3.877 RESID 95 (I): CB 38.854 38.854 38.083 0.771 RESID 95 (I): H 7.738 7.738 7.674 0.064 RESID 96 (K): N 119.846 119.846 118.981 0.865 RESID 96 (K): HA 3.144 3.144 4.016 -0.872 RESID 96 (K): C 177.288 177.288 179.031 -1.743 RESID 96 (K): CA 60.420 60.420 59.246 1.174 RESID 96 (K): CB 32.612 32.612 31.413 1.199 RESID 96 (K): H 8.087 8.087 7.796 0.291 RESID 97 (Q): N 116.484 116.484 119.705 -3.221 RESID 97 (Q): HA 3.848 3.848 4.027 -0.179 RESID 97 (Q): C 177.461 177.461 178.124 -0.663 RESID 97 (Q): CA 59.069 59.069 58.768 0.301 RESID 97 (Q): CB 28.799 28.799 27.767 1.032 RESID 97 (Q): H 7.700 7.700 7.853 -0.153 RESID 98 (A): N 121.852 121.852 120.557 1.295 RESID 98 (A): HA 3.921 3.921 4.146 -0.225 RESID 98 (A): C 174.452 174.452 179.859 -5.407 RESID 98 (A): CA 55.207 55.207 54.481 0.726 RESID 98 (A): CB 18.356 18.356 18.778 -0.422 RESID 98 (A): H 7.456 7.456 7.471 -0.015 RESID 99 (I): N 118.810 118.810 118.965 -0.155 RESID 99 (I): HA 3.037 3.037 3.853 -0.816 RESID 99 (I): C 176.476 176.476 177.408 -0.932 RESID 99 (I): CA 65.925 65.925 62.306 3.619 RESID 99 (I): CB 38.622 38.622 37.300 1.322 RESID 99 (I): H 7.692 7.692 8.563 -0.871 RESID 100 (A): N 120.478 120.478 121.050 -0.572 RESID 100 (A): HA 3.713 3.713 4.299 -0.586 RESID 100 (A): C 179.910 179.910 178.794 1.116 RESID 100 (A): CA 55.491 55.491 53.785 1.706 RESID 100 (A): CB 18.656 18.656 19.227 -0.571 RESID 100 (A): H 8.164 8.164 8.183 -0.019 RESID 101 (A): N 116.616 116.616 121.031 -4.415 RESID 101 (A): HA 4.084 4.084 4.083 0.001 RESID 101 (A): C 177.705 177.705 178.880 -1.175 RESID 101 (A): CA 54.113 54.113 54.345 -0.232 RESID 101 (A): CB 19.576 19.576 19.253 0.323 RESID 101 (A): H 7.649 7.649 7.916 -0.267 RESID 102 (N): N 114.293 114.293 115.294 -1.001 RESID 102 (N): HA 4.753 4.753 4.672 0.081 RESID 102 (N): C 172.210 172.210 176.000 -3.790 RESID 102 (N): CA 54.809 54.809 53.935 0.874 RESID 102 (N): CB 43.388 43.388 39.422 3.966 RESID 102 (N): H 7.110 7.110 7.889 -0.779 N HA C CA CB H RESID 3 (T): 4.189 -0.383 -0.347 0.895 -0.304 -0.394 RESID 4 (Q): 5.396 -0.387 1.111 0.593 -0.214 0.758 RESID 5 (F): 3.006 0.343 -1.620 2.124 0.844 0.420 RESID 6 (K): 2.883 0.234 0.955 -0.099 1.236 1.410 RESID 7 (T): -0.262 0.127 -1.361 -0.327 1.314 0.103 RESID 8 (A): 0.405 -0.389 -0.547 0.208 0.624 0.097 RESID 9 (S): -1.109 -0.010 -0.495 -0.030 0.731 -0.268 RESID 10 (E): 1.244 0.119 0.156 0.506 2.663 -0.185 RESID 11 (F): 1.797 -0.680 -0.098 0.340 -0.852 -0.935 RESID 12 (D): -0.131 0.105 -0.149 0.180 0.230 -0.813 RESID 13 (S): -1.739 -0.057 -0.051 0.717 0.477 -0.320 RESID 14 (A): 2.147 0.076 -0.047 0.049 0.590 0.350 RESID 15 (I): -6.307 -0.047 -1.273 0.137 1.294 -0.795 RESID 16 (A): 2.703 -0.357 -1.173 0.357 0.380 -0.694 RESID 17 (Q): -2.707 -0.134 -0.212 1.644 4.628 -0.468 RESID 18 (D): 4.918 0.460 -0.294 ----- -0.738 -0.027 RESID 19 (K): 3.434 -0.064 -2.423 0.701 -0.970 0.815 RESID 20 (L): -2.453 0.191 -1.060 2.475 0.242 0.177 RESID 21 (V): 0.443 -0.174 -1.044 0.617 1.612 0.112 RESID 22 (V): 2.109 -0.422 0.352 1.228 0.323 -0.030 RESID 23 (V): -4.255 -0.617 0.090 1.936 -0.839 1.216 RESID 24 (A): 4.190 -0.538 -2.497 2.134 -1.724 0.615 RESID 25 (F): -0.957 0.347 -0.562 -1.753 1.357 0.425 RESID 26 (Y): -2.639 0.415 -2.954 -1.915 -0.790 -0.376 RESID 27 (A): -2.480 -0.098 2.982 -0.641 2.315 -1.869 RESID 28 (T): 8.489 -0.415 -0.026 2.965 -0.004 2.363 RESID 29 (W): -6.717 -0.485 ----- -1.792 1.068 -0.729 RESID 30 (C): ----- -1.080 ----- 0.947 6.779 ----- RESID 31 (G): ----- ----- ----- 2.486 ----- ----- RESID 32 (P): ----- 0.088 -0.949 1.007 1.110 ----- RESID 33 (C): 0.843 0.246 ----- 5.714 8.838 0.054 RESID 34 (K): ----- -0.107 0.346 0.458 0.159 ----- RESID 35 (M): 2.358 -0.270 -0.681 -0.152 -1.044 -0.080 RESID 36 (I): -6.781 0.462 -0.646 -1.897 1.838 -0.627 RESID 37 (A): 2.362 -0.012 ----- 0.455 -0.304 -0.630 RESID 38 (P): ----- 0.083 0.276 0.110 -0.132 ----- RESID 39 (M): 0.957 -0.155 -3.919 0.511 -0.080 -0.249 RESID 40 (I): 0.430 0.212 -0.867 -0.006 -0.994 -0.779 RESID 41 (E): -1.920 -0.218 0.791 0.344 0.544 -0.422 RESID 42 (K): 1.767 -0.106 0.109 0.248 -1.024 -0.298 RESID 43 (F): 2.143 0.498 1.196 1.584 0.027 -0.248 RESID 44 (S): 4.915 -0.114 0.088 2.101 0.273 0.216 RESID 45 (E): 2.065 -0.003 0.189 0.610 0.354 -0.515 RESID 46 (Q): 2.761 -0.322 0.884 3.401 0.813 0.432 RESID 47 (Y): -3.169 0.199 ----- 2.575 1.475 0.228 RESID 48 (P): ----- -0.093 -0.531 1.072 0.386 ----- RESID 49 (Q): 5.446 -0.050 0.470 1.518 -0.469 0.980 RESID 50 (A): 5.980 0.262 -1.415 0.045 1.296 0.507 RESID 51 (D): -0.859 0.376 -0.290 0.299 0.548 -0.469 RESID 52 (F): 2.188 -0.115 0.530 2.222 2.653 1.720 RESID 53 (Y): 0.726 0.307 -1.100 0.023 3.981 0.264 RESID 54 (K): -3.798 0.568 -2.054 -1.296 0.958 -0.540 RESID 55 (L): -1.305 -0.065 -3.951 2.106 3.007 -0.210 RESID 56 (D): 1.531 -0.499 1.064 -0.855 0.472 -0.412 RESID 57 (V): -2.744 -0.490 -1.269 0.022 -0.577 -0.165 RESID 58 (D): 1.993 0.225 -0.498 0.421 -0.414 0.237 RESID 59 (E): 4.027 -0.083 -2.149 0.803 0.962 -0.497 RESID 60 (L): -1.211 0.334 -0.745 -0.645 3.637 -1.052 RESID 61 (G): 2.613 ----- 0.470 1.881 ----- -0.046 RESID 62 (D): 0.209 -0.053 0.202 -0.078 -0.224 0.983 RESID 63 (V): 0.600 -0.510 1.704 0.703 -0.125 -0.503 RESID 64 (A): 2.117 0.377 -1.495 1.301 0.246 -0.491 RESID 65 (Q): 1.706 -0.053 ----- 1.144 0.369 0.459 RESID 66 (K): 0.118 -0.026 -1.832 0.283 0.477 -0.120 RESID 67 (N): 0.912 -0.207 -2.726 1.135 1.714 -0.656 RESID 68 (E): -0.032 -0.132 0.171 0.719 0.235 0.045 RESID 69 (V): 1.072 0.138 -1.016 -0.405 -0.033 -0.387 RESID 70 (S): -0.541 -0.040 -1.507 -0.284 1.061 0.221 RESID 71 (A): 0.244 -0.025 -0.817 0.568 2.054 -0.207 RESID 72 (M): -2.981 -0.255 ----- 6.878 4.181 0.235 RESID 73 (P): ----- 0.058 -1.180 1.633 2.126 ----- RESID 74 (T): -1.695 0.318 -2.798 1.558 3.309 -0.780 RESID 75 (L): 2.756 0.389 -0.727 -0.345 3.019 0.816 RESID 76 (L): -0.884 0.078 -2.090 0.123 3.287 0.368 RESID 77 (L): 2.793 -0.287 -1.636 1.580 0.599 0.145 RESID 78 (F): -0.024 0.455 -0.820 -0.432 1.559 0.387 RESID 79 (K): -3.441 0.035 0.945 3.141 3.130 0.161 RESID 80 (N): 1.137 -0.079 -0.895 0.960 1.758 -0.245 RESID 81 (G): -1.473 ----- -2.065 0.595 ----- -0.203 RESID 82 (K): 0.155 0.557 -1.763 -0.074 2.457 -0.601 RESID 83 (E): 8.392 0.162 2.941 0.115 1.462 1.088 RESID 84 (V): 3.067 0.208 1.140 -0.627 -1.367 1.249 RESID 85 (A): 1.072 -0.171 -1.242 1.420 1.255 -0.084 RESID 86 (K): -1.115 0.382 0.043 0.144 2.150 -0.226 RESID 87 (V): 1.621 -0.176 -0.381 1.077 0.315 0.240 RESID 88 (V): 4.301 0.130 0.909 1.308 1.084 0.531 RESID 89 (G): -0.736 ----- ----- -1.914 ----- 0.236 RESID 90 (A): ----- 0.257 -0.793 -2.186 0.431 ----- RESID 91 (N): 2.362 0.116 ----- 0.145 0.929 -0.987 RESID 92 (P): ----- -0.203 ----- -1.171 ----- ----- RESID 93 (A): ----- -0.358 0.565 1.543 0.043 ----- RESID 94 (A): 0.570 -0.129 1.263 1.357 0.976 -0.875 RESID 95 (I): 1.200 -0.438 -1.323 3.877 0.771 0.064 RESID 96 (K): 0.865 -0.872 -1.743 1.174 1.199 0.291 RESID 97 (Q): -3.221 -0.179 -0.663 0.301 1.032 -0.153 RESID 98 (A): 1.295 -0.225 -5.407 0.726 -0.422 -0.015 RESID 99 (I): -0.155 -0.816 -0.932 3.619 1.322 -0.871 RESID 100 (A): -0.572 -0.586 1.116 1.706 -0.571 -0.019 RESID 101 (A): -4.415 0.001 -1.175 -0.232 0.323 -0.267 RESID 102 (N): -1.001 0.081 -3.790 0.874 3.966 -0.779 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 91 Average Difference: -0.671 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 105 Average Difference: 0.046 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.536 ppm Count: 89 Average Difference: 0.641 +/- 1.404 ppm DATA CS_STAT_INFO CA RMS: 1.619 ppm Count: 100 Average Difference: -0.755 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 1.929 ppm Count: 96 Average Difference: -1.003 +/- 1.656 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 91 Average Difference: 0.016 +/- 0.663 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 120.962 5.020 RESID 2 (V): HA 4.054 4.054 4.762 -0.708 RESID 2 (V): CA 61.397 61.397 59.756 1.641 RESID 2 (V): CB 32.844 32.844 33.361 -0.517 RESID 2 (V): H 8.576 8.576 8.823 -0.247 RESID 3 (T): N 126.926 126.926 121.515 5.411 RESID 3 (T): HA 4.120 4.120 4.643 -0.523 RESID 3 (T): C 172.671 172.671 172.996 -0.325 RESID 3 (T): CA 64.010 64.010 60.711 3.300 RESID 3 (T): CB 70.030 70.030 71.115 -1.085 RESID 3 (T): H 7.787 7.787 8.650 -0.863 RESID 4 (Q): N 128.743 128.743 123.035 5.708 RESID 4 (Q): HA 4.726 4.726 4.677 0.049 RESID 4 (Q): C 176.254 176.254 174.684 1.570 RESID 4 (Q): CA 54.925 54.925 54.383 0.542 RESID 4 (Q): CB 30.039 30.039 29.688 0.351 RESID 4 (Q): H 8.976 8.976 8.377 0.599 RESID 5 (F): N 127.295 127.295 123.745 3.550 RESID 5 (F): HA 4.793 4.793 4.506 0.287 RESID 5 (F): C 175.627 175.627 176.389 -0.762 RESID 5 (F): CA 59.080 59.080 56.331 2.749 RESID 5 (F): CB 41.083 41.083 41.936 -0.853 RESID 5 (F): H 8.434 8.434 8.433 0.001 RESID 6 (K): N 120.464 120.464 116.378 4.086 RESID 6 (K): HA 4.623 4.623 4.449 0.174 RESID 6 (K): C 176.504 176.504 175.890 0.614 RESID 6 (K): CA 56.526 56.526 56.265 0.261 RESID 6 (K): CB 34.660 34.660 33.579 1.081 RESID 6 (K): H 9.821 9.821 8.543 1.278 RESID 7 (T): N 108.286 108.286 109.168 -0.882 RESID 7 (T): HA 4.738 4.738 4.537 0.201 RESID 7 (T): C 173.410 173.410 174.626 -1.216 RESID 7 (T): CA 59.287 59.287 60.121 -0.834 RESID 7 (T): CB 73.138 73.138 71.737 1.401 RESID 7 (T): H 7.467 7.467 7.388 0.079 RESID 8 (A): N 125.007 125.007 124.694 0.313 RESID 8 (A): HA 3.705 3.705 4.095 -0.390 RESID 8 (A): C 178.859 178.859 179.456 -0.597 RESID 8 (A): CA 55.453 55.453 55.286 0.167 RESID 8 (A): CB 18.689 18.689 18.023 0.666 RESID 8 (A): H 9.038 9.038 8.812 0.226 RESID 9 (S): N 113.408 113.408 114.047 -0.639 RESID 9 (S): HA 4.124 4.124 4.138 -0.014 RESID 9 (S): C 176.575 176.575 177.001 -0.426 RESID 9 (S): CA 61.528 61.528 61.451 0.077 RESID 9 (S): CB 62.703 62.703 61.868 0.835 RESID 9 (S): H 8.159 8.159 8.482 -0.323 RESID 10 (E): N 123.005 123.005 121.635 1.370 RESID 10 (E): HA 3.853 3.853 3.709 0.144 RESID 10 (E): C 178.294 178.294 178.123 0.171 RESID 10 (E): CA 59.266 59.266 58.596 0.669 RESID 10 (E): CB 31.536 31.536 28.789 2.747 RESID 10 (E): H 7.552 7.552 7.359 0.193 RESID 11 (F): N 121.633 121.633 119.834 1.799 RESID 11 (F): HA 2.864 2.864 3.798 -0.934 RESID 11 (F): C 176.786 176.786 176.938 -0.152 RESID 11 (F): CA 61.182 61.182 60.932 0.250 RESID 11 (F): CB 38.202 38.202 39.191 -0.989 RESID 11 (F): H 6.632 6.632 7.539 -0.907 RESID 12 (D): N 118.991 118.991 119.070 -0.079 RESID 12 (D): HA 3.841 3.841 3.597 0.244 RESID 12 (D): C 178.286 178.286 178.404 -0.118 RESID 12 (D): CA 57.547 57.547 57.431 0.116 RESID 12 (D): CB 40.790 40.790 40.611 0.179 RESID 12 (D): H 7.687 7.687 8.476 -0.789 RESID 13 (S): N 112.966 112.966 114.562 -1.596 RESID 13 (S): HA 4.022 4.022 4.096 -0.074 RESID 13 (S): C 175.827 175.827 175.788 0.039 RESID 13 (S): CA 61.410 61.410 60.915 0.495 RESID 13 (S): CB 63.499 63.499 63.193 0.306 RESID 13 (S): H 7.563 7.563 7.690 -0.127 RESID 14 (A): N 124.823 124.823 122.746 2.077 RESID 14 (A): HA 4.025 4.025 4.083 -0.058 RESID 14 (A): C 179.909 179.909 179.922 -0.013 RESID 14 (A): CA 54.710 54.710 54.749 -0.039 RESID 14 (A): CB 19.286 19.286 18.928 0.358 RESID 14 (A): H 7.671 7.671 7.169 0.502 RESID 15 (I): N 108.002 108.002 114.988 -6.986 RESID 15 (I): HA 3.721 3.721 3.817 -0.096 RESID 15 (I): C 175.512 175.512 177.112 -1.600 RESID 15 (I): CA 64.058 64.058 64.112 -0.054 RESID 15 (I): CB 38.277 38.277 37.075 1.202 RESID 15 (I): H 7.195 7.195 8.005 -0.810 RESID 16 (A): N 123.051 123.051 121.206 1.845 RESID 16 (A): HA 4.013 4.013 4.225 -0.212 RESID 16 (A): C 176.636 176.636 177.843 -1.207 RESID 16 (A): CA 52.318 52.318 52.449 -0.131 RESID 16 (A): CB 18.956 18.956 18.595 0.361 RESID 16 (A): H 6.623 6.623 7.460 -0.837 RESID 17 (Q): N 116.236 116.236 119.266 -3.030 RESID 17 (Q): HA 4.198 4.198 4.207 -0.009 RESID 17 (Q): C 174.965 174.965 174.863 0.102 RESID 17 (Q): CA 56.422 56.422 55.480 0.942 RESID 17 (Q): CB 34.338 34.338 29.408 4.930 RESID 17 (Q): H 7.140 7.140 7.640 -0.500 RESID 18 (D): N 123.905 123.905 121.901 2.004 RESID 18 (D): HA 4.998 4.998 4.544 0.454 RESID 18 (D): C 174.817 174.817 175.048 -0.231 RESID 18 (D): CB 39.414 39.414 39.253 0.161 RESID 18 (D): H 8.651 8.651 8.785 -0.134 RESID 19 (K): N 119.499 119.499 116.575 2.924 RESID 19 (K): HA 4.384 4.384 4.478 -0.094 RESID 19 (K): C 172.740 172.740 174.538 -1.798 RESID 19 (K): CA 55.163 55.163 54.639 0.524 RESID 19 (K): CB 34.721 34.721 35.085 -0.364 RESID 19 (K): H 7.950 7.950 7.930 0.020 RESID 20 (L): N 121.877 121.877 123.892 -2.015 RESID 20 (L): HA 4.972 4.972 4.636 0.336 RESID 20 (L): C 173.937 173.937 175.337 -1.400 RESID 20 (L): CA 57.132 57.132 55.254 1.878 RESID 20 (L): CB 42.012 42.012 41.081 0.931 RESID 20 (L): H 8.641 8.641 8.642 -0.001 RESID 21 (V): N 129.812 129.812 128.786 1.026 RESID 21 (V): HA 4.439 4.439 4.809 -0.370 RESID 21 (V): C 173.493 173.493 174.596 -1.103 RESID 21 (V): CA 62.510 62.510 60.726 1.784 RESID 21 (V): CB 34.732 34.732 33.344 1.388 RESID 21 (V): H 9.263 9.263 8.794 0.469 RESID 22 (V): N 131.684 131.684 130.062 1.622 RESID 22 (V): HA 4.408 4.408 5.121 -0.713 RESID 22 (V): C 174.331 174.331 174.044 0.287 RESID 22 (V): CA 61.561 61.561 59.685 1.876 RESID 22 (V): CB 33.630 33.630 33.902 -0.272 RESID 22 (V): H 9.006 9.006 8.502 0.504 RESID 23 (V): N 126.475 126.475 130.746 -4.271 RESID 23 (V): HA 4.422 4.422 5.187 -0.765 RESID 23 (V): C 174.342 174.342 174.421 -0.079 RESID 23 (V): CA 61.672 61.672 59.866 1.806 RESID 23 (V): CB 34.042 34.042 34.199 -0.157 RESID 23 (V): H 9.551 9.551 8.220 1.331 RESID 24 (A): N 131.649 131.649 128.243 3.406 RESID 24 (A): HA 4.953 4.953 5.508 -0.555 RESID 24 (A): C 174.683 174.683 176.165 -1.482 RESID 24 (A): CA 51.712 51.712 49.289 2.423 RESID 24 (A): CB 20.149 20.149 22.915 -2.766 RESID 24 (A): H 8.991 8.991 8.427 0.564 RESID 25 (F): N 124.535 124.535 122.153 2.382 RESID 25 (F): HA 5.002 5.002 4.849 0.153 RESID 25 (F): C 174.231 174.231 174.850 -0.619 RESID 25 (F): CA 58.196 58.196 58.556 -0.360 RESID 25 (F): CB 40.231 40.231 39.710 0.521 RESID 25 (F): H 9.231 9.231 8.157 1.074 RESID 26 (Y): N 121.986 121.986 122.143 -0.157 RESID 26 (Y): HA 5.112 5.112 4.774 0.338 RESID 26 (Y): C 170.727 170.727 174.897 -4.170 RESID 26 (Y): CA 55.240 55.240 56.429 -1.189 RESID 26 (Y): CB 43.023 43.023 43.351 -0.328 RESID 26 (Y): H 8.869 8.869 8.972 -0.103 RESID 27 (A): N 117.474 117.474 119.123 -1.649 RESID 27 (A): HA 4.329 4.329 4.321 0.008 RESID 27 (A): C 178.755 178.755 175.654 3.101 RESID 27 (A): CA 50.966 50.966 51.196 -0.230 RESID 27 (A): CB 22.735 22.735 20.021 2.714 RESID 27 (A): H 6.235 6.235 8.202 -1.967 RESID 28 (T): N 119.624 119.624 113.967 5.657 RESID 28 (T): HA 3.907 3.907 4.033 -0.126 RESID 28 (T): C 174.360 174.360 175.451 -1.091 RESID 28 (T): CA 65.865 65.865 64.844 1.021 RESID 28 (T): CB 69.336 69.336 68.868 0.468 RESID 28 (T): H 10.381 10.381 8.061 2.320 RESID 29 (W): N 115.983 115.983 121.075 -5.092 RESID 29 (W): HA 4.590 4.590 4.678 -0.088 RESID 29 (W): CA 53.924 53.924 56.061 -2.137 RESID 29 (W): CB 29.460 29.460 29.000 0.460 RESID 29 (W): H 6.472 6.472 6.833 -0.361 RESID 30 (C): HA 3.857 3.857 4.405 -0.548 RESID 30 (C): CA 58.536 58.536 58.347 0.189 RESID 30 (C): CB 37.005 37.005 26.299 10.706 RESID 31 (G): CA 48.989 48.989 47.376 1.613 RESID 32 (P): HA 4.398 4.398 4.291 0.107 RESID 32 (P): C 177.189 177.189 178.548 -1.359 RESID 32 (P): CA 65.366 65.366 64.948 0.418 RESID 32 (P): CB 32.289 32.289 31.097 1.192 RESID 33 (C): N 111.468 111.468 114.169 -2.701 RESID 33 (C): HA 4.223 4.223 3.501 0.722 RESID 33 (C): CA 65.801 65.801 63.024 2.777 RESID 33 (C): CB 34.949 34.949 25.906 9.043 RESID 33 (C): H 7.991 7.991 8.624 -0.633 RESID 34 (K): HA 3.968 3.968 4.070 -0.102 RESID 34 (K): C 178.052 178.052 179.125 -1.073 RESID 34 (K): CA 59.661 59.661 58.573 1.088 RESID 34 (K): CB 32.513 32.513 31.713 0.800 RESID 35 (M): N 117.236 117.236 116.586 0.650 RESID 35 (M): HA 4.194 4.194 4.331 -0.137 RESID 35 (M): C 177.451 177.451 178.337 -0.886 RESID 35 (M): CA 57.938 57.938 58.477 -0.539 RESID 35 (M): CB 32.628 32.628 33.076 -0.448 RESID 35 (M): H 7.326 7.326 7.621 -0.295 RESID 36 (I): N 113.758 113.758 118.429 -4.671 RESID 36 (I): HA 4.345 4.345 4.043 0.302 RESID 36 (I): C 176.183 176.183 176.592 -0.409 RESID 36 (I): CA 60.656 60.656 62.134 -1.478 RESID 36 (I): CB 39.657 39.657 36.969 2.688 RESID 36 (I): H 7.315 7.315 8.335 -1.020 RESID 37 (A): N 126.738 126.738 125.510 1.228 RESID 37 (A): HA 4.095 4.095 4.541 -0.446 RESID 37 (A): CA 57.562 57.562 56.285 1.277 RESID 37 (A): CB 15.912 15.912 16.693 -0.781 RESID 37 (A): H 7.447 7.447 7.566 -0.119 RESID 38 (P): HA 4.270 4.270 4.242 0.028 RESID 38 (P): C 178.922 178.922 178.814 0.108 RESID 38 (P): CA 65.743 65.743 65.566 0.177 RESID 38 (P): CB 31.224 31.224 31.395 -0.171 RESID 39 (M): N 118.310 118.310 118.361 -0.051 RESID 39 (M): HA 3.859 3.859 4.219 -0.360 RESID 39 (M): C 174.441 174.441 178.931 -4.490 RESID 39 (M): CA 58.390 58.390 59.839 -1.449 RESID 39 (M): CB 31.394 31.394 32.625 -1.231 RESID 39 (M): H 7.063 7.063 7.397 -0.334 RESID 40 (I): N 119.013 119.013 119.062 -0.049 RESID 40 (I): HA 3.595 3.595 3.758 -0.163 RESID 40 (I): C 177.267 177.267 177.992 -0.725 RESID 40 (I): CA 64.393 64.393 64.708 -0.315 RESID 40 (I): CB 36.259 36.259 37.409 -1.150 RESID 40 (I): H 7.752 7.752 8.770 -1.018 RESID 41 (E): N 119.530 119.530 119.939 -0.409 RESID 41 (E): HA 3.572 3.572 3.842 -0.270 RESID 41 (E): C 179.597 179.597 178.376 1.221 RESID 41 (E): CA 59.878 59.878 59.421 0.457 RESID 41 (E): CB 29.900 29.900 29.089 0.811 RESID 41 (E): H 7.442 7.442 7.861 -0.419 RESID 42 (K): N 122.053 122.053 119.951 2.102 RESID 42 (K): HA 3.932 3.932 4.074 -0.142 RESID 42 (K): C 179.390 179.390 179.050 0.340 RESID 42 (K): CA 59.532 59.532 58.326 1.206 RESID 42 (K): CB 31.281 31.281 31.699 -0.418 RESID 42 (K): H 7.428 7.428 7.652 -0.224 RESID 43 (F): N 120.250 120.250 118.450 1.800 RESID 43 (F): HA 4.639 4.639 4.631 0.008 RESID 43 (F): C 177.337 177.337 178.183 -0.846 RESID 43 (F): CA 59.331 59.331 60.866 -1.535 RESID 43 (F): CB 37.737 37.737 38.968 -1.231 RESID 43 (F): H 8.337 8.337 8.378 -0.041 RESID 44 (S): N 117.203 117.203 113.612 3.591 RESID 44 (S): HA 2.967 2.967 4.302 -1.335 RESID 44 (S): C 174.934 174.934 175.919 -0.985 RESID 44 (S): CA 61.159 61.159 59.606 1.553 RESID 44 (S): CB 62.353 62.353 62.895 -0.542 RESID 44 (S): H 7.754 7.754 7.982 -0.228 RESID 45 (E): N 121.664 121.664 120.719 0.945 RESID 45 (E): HA 4.049 4.049 4.389 -0.340 RESID 45 (E): C 177.360 177.360 177.310 0.050 RESID 45 (E): CA 57.739 57.739 57.506 0.233 RESID 45 (E): CB 30.191 30.191 30.232 -0.041 RESID 45 (E): H 6.884 6.884 7.719 -0.835 RESID 46 (Q): N 118.766 118.766 116.874 1.892 RESID 46 (Q): HA 3.948 3.948 4.420 -0.472 RESID 46 (Q): C 177.431 177.431 175.794 1.637 RESID 46 (Q): CA 58.372 58.372 55.011 3.361 RESID 46 (Q): CB 30.160 30.160 28.683 1.477 RESID 46 (Q): H 7.551 7.551 7.489 0.062 RESID 47 (Y): N 117.012 117.012 121.286 -4.274 RESID 47 (Y): HA 4.971 4.971 4.764 0.207 RESID 47 (Y): CA 56.523 56.523 56.237 0.286 RESID 47 (Y): CB 38.479 38.479 38.105 0.374 RESID 47 (Y): H 7.426 7.426 7.396 0.030 RESID 48 (P): HA 4.388 4.388 4.393 -0.005 RESID 48 (P): C 176.927 176.927 177.133 -0.206 RESID 48 (P): CA 65.425 65.425 64.265 1.160 RESID 48 (P): CB 32.619 32.619 32.177 0.442 RESID 49 (Q): N 120.194 120.194 115.182 5.012 RESID 49 (Q): HA 4.369 4.369 4.326 0.043 RESID 49 (Q): C 174.438 174.438 175.001 -0.563 RESID 49 (Q): CA 56.832 56.832 55.154 1.677 RESID 49 (Q): CB 28.164 28.164 28.323 -0.159 RESID 49 (Q): H 9.624 9.624 8.429 1.195 RESID 50 (A): N 128.180 128.180 122.361 5.819 RESID 50 (A): HA 5.048 5.048 4.406 0.642 RESID 50 (A): C 174.685 174.685 176.604 -1.919 RESID 50 (A): CA 50.518 50.518 50.728 -0.210 RESID 50 (A): CB 22.754 22.754 20.664 2.090 RESID 50 (A): H 8.179 8.179 7.548 0.631 RESID 51 (D): N 121.032 121.032 121.840 -0.808 RESID 51 (D): HA 5.102 5.102 4.808 0.294 RESID 51 (D): C 174.171 174.171 174.286 -0.115 RESID 51 (D): CA 53.515 53.515 54.009 -0.494 RESID 51 (D): CB 44.782 44.782 43.425 1.357 RESID 51 (D): H 8.435 8.435 8.559 -0.124 RESID 52 (F): N 121.696 121.696 123.538 -1.842 RESID 52 (F): HA 5.172 5.172 4.807 0.365 RESID 52 (F): C 174.110 174.110 173.433 0.677 RESID 52 (F): CA 57.189 57.189 55.224 1.965 RESID 52 (F): CB 42.291 42.291 41.068 1.223 RESID 52 (F): H 8.983 8.983 8.580 0.403 RESID 53 (Y): N 122.042 122.042 125.188 -3.146 RESID 53 (Y): HA 5.495 5.495 5.252 0.243 RESID 53 (Y): C 174.002 174.002 174.757 -0.755 RESID 53 (Y): CA 56.214 56.214 55.578 0.636 RESID 53 (Y): CB 46.407 46.407 41.903 4.504 RESID 53 (Y): H 9.362 9.362 9.505 -0.143 RESID 54 (K): N 116.808 116.808 121.448 -4.640 RESID 54 (K): HA 5.505 5.505 4.907 0.598 RESID 54 (K): C 172.792 172.792 175.101 -2.309 RESID 54 (K): CA 53.943 53.943 55.448 -1.505 RESID 54 (K): CB 36.950 36.950 35.204 1.746 RESID 54 (K): H 8.463 8.463 8.869 -0.406 RESID 55 (L): N 123.826 123.826 123.510 0.316 RESID 55 (L): HA 4.472 4.472 4.549 -0.077 RESID 55 (L): C 171.652 171.652 175.339 -3.687 RESID 55 (L): CA 55.906 55.906 53.411 2.495 RESID 55 (L): CB 46.528 46.528 44.150 2.378 RESID 55 (L): H 8.688 8.688 9.085 -0.397 RESID 56 (D): N 127.169 127.169 119.134 8.035 RESID 56 (D): HA 4.130 4.130 4.809 -0.679 RESID 56 (D): C 177.692 177.692 175.921 1.771 RESID 56 (D): CA 54.074 54.074 53.311 0.763 RESID 56 (D): CB 41.388 41.388 41.185 0.203 RESID 56 (D): H 8.595 8.595 8.745 -0.150 RESID 57 (V): N 123.562 123.562 122.800 0.762 RESID 57 (V): HA 3.491 3.491 3.925 -0.434 RESID 57 (V): C 175.413 175.413 175.179 0.234 RESID 57 (V): CA 65.095 65.095 64.709 0.386 RESID 57 (V): CB 31.658 31.658 32.143 -0.485 RESID 57 (V): H 8.712 8.712 8.695 0.017 RESID 58 (D): N 120.070 120.070 116.045 4.025 RESID 58 (D): HA 4.827 4.827 4.454 0.373 RESID 58 (D): C 177.131 177.131 177.473 -0.342 RESID 58 (D): CA 57.693 57.693 56.358 1.335 RESID 58 (D): CB 40.827 40.827 40.277 0.550 RESID 58 (D): H 8.670 8.670 8.379 0.291 RESID 59 (E): N 120.889 120.889 119.056 1.833 RESID 59 (E): HA 4.358 4.358 4.481 -0.123 RESID 59 (E): C 176.606 176.606 177.831 -1.225 RESID 59 (E): CA 57.881 57.881 56.791 1.090 RESID 59 (E): CB 32.138 32.138 31.470 0.668 RESID 59 (E): H 7.616 7.616 7.648 -0.032 RESID 60 (L): N 122.457 122.457 120.522 1.935 RESID 60 (L): HA 4.916 4.916 4.607 0.309 RESID 60 (L): C 176.538 176.538 177.344 -0.806 RESID 60 (L): CA 52.864 52.864 53.172 -0.308 RESID 60 (L): CB 42.270 42.270 39.221 3.049 RESID 60 (L): H 7.690 7.690 8.587 -0.897 RESID 61 (G): N 112.065 112.065 109.378 2.687 RESID 61 (G): C 175.917 175.917 175.439 0.478 RESID 61 (G): CA 48.760 48.760 46.888 1.872 RESID 61 (G): H 8.267 8.267 7.769 0.498 RESID 62 (D): N 120.904 120.904 121.646 -0.742 RESID 62 (D): HA 4.302 4.302 4.366 -0.064 RESID 62 (D): C 178.355 178.355 178.476 -0.121 RESID 62 (D): CA 57.045 57.045 57.586 -0.541 RESID 62 (D): CB 39.646 39.646 40.529 -0.883 RESID 62 (D): H 9.155 9.155 8.061 1.094 RESID 63 (V): N 121.465 121.465 119.865 1.600 RESID 63 (V): HA 3.310 3.310 3.649 -0.339 RESID 63 (V): C 178.724 178.724 177.521 1.203 RESID 63 (V): CA 65.878 65.878 65.928 -0.050 RESID 63 (V): CB 31.718 31.718 31.638 0.080 RESID 63 (V): H 7.263 7.263 7.774 -0.511 RESID 64 (A): N 123.341 123.341 121.021 2.320 RESID 64 (A): HA 3.774 3.774 2.829 0.945 RESID 64 (A): C 177.984 177.984 179.407 -1.423 RESID 64 (A): CA 56.326 56.326 54.722 1.604 RESID 64 (A): CB 18.296 18.296 17.623 0.673 RESID 64 (A): H 7.248 7.248 7.520 -0.272 RESID 65 (Q): N 118.749 118.749 117.463 1.286 RESID 65 (Q): HA 4.013 4.013 3.971 0.042 RESID 65 (Q): CA 59.524 59.524 58.462 1.062 RESID 65 (Q): CB 28.802 28.802 28.601 0.202 RESID 65 (Q): H 8.276 8.276 7.895 0.381 RESID 66 (K): N 120.950 120.950 120.881 0.069 RESID 66 (K): HA 4.033 4.033 4.051 -0.018 RESID 66 (K): C 176.439 176.439 178.027 -1.588 RESID 66 (K): CA 59.276 59.276 59.020 0.256 RESID 66 (K): CB 32.706 32.706 32.289 0.417 RESID 66 (K): H 7.984 7.984 8.083 -0.099 RESID 67 (N): N 115.512 115.512 114.441 1.071 RESID 67 (N): HA 4.698 4.698 5.023 -0.325 RESID 67 (N): C 171.075 171.075 173.867 -2.792 RESID 67 (N): CA 54.555 54.555 53.298 1.257 RESID 67 (N): CB 40.572 40.572 38.996 1.576 RESID 67 (N): H 7.052 7.052 7.560 -0.508 RESID 68 (E): N 115.540 115.540 116.099 -0.559 RESID 68 (E): HA 3.724 3.724 3.845 -0.121 RESID 68 (E): C 175.135 175.135 175.080 0.055 RESID 68 (E): CA 57.472 57.472 57.137 0.335 RESID 68 (E): CB 27.320 27.320 27.170 0.150 RESID 68 (E): H 7.708 7.708 7.740 -0.032 RESID 69 (V): N 121.037 121.037 119.211 1.826 RESID 69 (V): HA 3.891 3.891 3.996 -0.105 RESID 69 (V): C 174.845 174.845 175.163 -0.318 RESID 69 (V): CA 63.315 63.315 63.541 -0.226 RESID 69 (V): CB 31.259 31.259 31.926 -0.667 RESID 69 (V): H 7.786 7.786 8.219 -0.433 RESID 70 (S): N 123.071 123.071 121.834 1.237 RESID 70 (S): HA 4.453 4.453 4.532 -0.079 RESID 70 (S): C 172.450 172.450 173.728 -1.278 RESID 70 (S): CA 58.194 58.194 58.724 -0.530 RESID 70 (S): CB 65.148 65.148 64.368 0.780 RESID 70 (S): H 8.556 8.556 8.742 -0.186 RESID 71 (A): N 127.000 127.000 126.721 0.279 RESID 71 (A): HA 4.554 4.554 4.706 -0.152 RESID 71 (A): C 175.018 175.018 175.879 -0.861 RESID 71 (A): CA 51.898 51.898 51.443 0.455 RESID 71 (A): CB 21.560 21.560 19.538 2.022 RESID 71 (A): H 7.884 7.884 8.121 -0.237 RESID 72 (M): N 120.240 120.240 122.346 -2.106 RESID 72 (M): HA 4.827 4.827 5.166 -0.339 RESID 72 (M): CA 57.888 57.888 51.800 6.088 RESID 72 (M): CB 36.102 36.102 32.374 3.728 RESID 72 (M): H 8.664 8.664 8.463 0.201 RESID 73 (P): HA 4.988 4.988 4.981 0.007 RESID 73 (P): C 175.162 175.162 176.470 -1.308 RESID 73 (P): CA 64.042 64.042 62.175 1.867 RESID 73 (P): CB 35.151 35.151 33.130 2.021 RESID 74 (T): N 114.942 114.942 116.875 -1.933 RESID 74 (T): HA 4.995 4.995 4.649 0.346 RESID 74 (T): C 170.891 170.891 173.236 -2.345 RESID 74 (T): CA 63.926 63.926 62.257 1.669 RESID 74 (T): CB 73.856 73.856 70.980 2.876 RESID 74 (T): H 7.490 7.490 8.459 -0.969 RESID 75 (L): N 132.149 132.149 128.789 3.360 RESID 75 (L): HA 5.493 5.493 4.921 0.572 RESID 75 (L): C 174.331 174.331 174.894 -0.563 RESID 75 (L): CA 53.852 53.852 53.948 -0.096 RESID 75 (L): CB 45.160 45.160 42.420 2.740 RESID 75 (L): H 9.427 9.427 8.570 0.857 RESID 76 (L): N 124.814 124.814 124.951 -0.137 RESID 76 (L): HA 4.932 4.932 4.730 0.202 RESID 76 (L): C 173.732 173.732 176.039 -2.307 RESID 76 (L): CA 54.032 54.032 53.702 0.330 RESID 76 (L): CB 46.726 46.726 43.499 3.227 RESID 76 (L): H 9.240 9.240 8.312 0.928 RESID 77 (L): N 123.770 123.770 121.078 2.692 RESID 77 (L): HA 5.251 5.251 4.901 0.350 RESID 77 (L): C 174.442 174.442 175.964 -1.522 RESID 77 (L): CA 55.087 55.087 54.176 0.911 RESID 77 (L): CB 43.250 43.250 41.684 1.566 RESID 77 (L): H 8.175 8.175 7.991 0.184 RESID 78 (F): N 122.975 122.975 124.141 -1.166 RESID 78 (F): HA 5.397 5.397 4.865 0.532 RESID 78 (F): C 173.920 173.920 174.986 -1.066 RESID 78 (F): CA 56.867 56.867 57.449 -0.582 RESID 78 (F): CB 44.858 44.858 43.191 1.667 RESID 78 (F): H 9.742 9.742 9.356 0.386 RESID 79 (K): N 118.164 118.164 120.558 -2.394 RESID 79 (K): HA 4.817 4.817 4.955 -0.138 RESID 79 (K): C 177.194 177.194 176.118 1.076 RESID 79 (K): CA 57.980 57.980 55.540 2.440 RESID 79 (K): CB 37.031 37.031 35.299 1.732 RESID 79 (K): H 8.745 8.745 8.552 0.193 RESID 80 (N): N 126.660 126.660 124.655 2.005 RESID 80 (N): HA 4.291 4.291 4.409 -0.118 RESID 80 (N): C 174.868 174.868 175.931 -1.063 RESID 80 (N): CA 54.925 54.925 53.972 0.953 RESID 80 (N): CB 38.055 38.055 36.525 1.530 RESID 80 (N): H 8.893 8.893 9.384 -0.491 RESID 81 (G): N 103.991 103.991 104.850 -0.859 RESID 81 (G): C 172.724 172.724 174.236 -1.512 RESID 81 (G): CA 46.145 46.145 45.509 0.636 RESID 81 (G): H 8.639 8.639 8.712 -0.073 RESID 82 (K): N 120.266 120.266 120.112 0.154 RESID 82 (K): HA 4.937 4.937 4.569 0.368 RESID 82 (K): C 174.364 174.364 176.217 -1.853 RESID 82 (K): CA 55.602 55.602 56.763 -1.161 RESID 82 (K): CB 35.830 35.830 35.284 0.546 RESID 82 (K): H 7.576 7.576 8.278 -0.702 RESID 83 (E): N 126.445 126.445 115.460 10.985 RESID 83 (E): HA 3.867 3.867 4.024 -0.157 RESID 83 (E): C 176.728 176.728 173.863 2.865 RESID 83 (E): CA 57.345 57.345 56.532 0.813 RESID 83 (E): CB 30.927 30.927 31.673 -0.746 RESID 83 (E): H 8.819 8.819 7.911 0.908 RESID 84 (V): N 123.147 123.147 118.455 4.692 RESID 84 (V): HA 4.417 4.417 4.215 0.202 RESID 84 (V): C 175.128 175.128 173.514 1.614 RESID 84 (V): CA 61.453 61.453 62.105 -0.652 RESID 84 (V): CB 33.692 33.692 35.173 -1.481 RESID 84 (V): H 9.258 9.258 8.339 0.919 RESID 85 (A): N 122.281 122.281 120.765 1.516 RESID 85 (A): HA 4.414 4.414 4.534 -0.120 RESID 85 (A): C 173.291 173.291 174.172 -0.881 RESID 85 (A): CA 53.133 53.133 51.618 1.515 RESID 85 (A): CB 22.544 22.544 21.422 1.122 RESID 85 (A): H 7.573 7.573 7.780 -0.207 RESID 86 (K): N 120.704 120.704 120.715 -0.011 RESID 86 (K): HA 4.933 4.933 4.471 0.462 RESID 86 (K): C 174.506 174.506 174.544 -0.038 RESID 86 (K): CA 55.860 55.860 55.232 0.628 RESID 86 (K): CB 35.979 35.979 34.199 1.780 RESID 86 (K): H 8.014 8.014 8.238 -0.224 RESID 87 (V): N 126.817 126.817 126.303 0.514 RESID 87 (V): HA 4.276 4.276 4.518 -0.242 RESID 87 (V): C 174.002 174.002 174.110 -0.108 RESID 87 (V): CA 62.070 62.070 61.201 0.869 RESID 87 (V): CB 34.958 34.958 35.629 -0.671 RESID 87 (V): H 9.186 9.186 8.487 0.699 RESID 88 (V): N 129.683 129.683 124.838 4.845 RESID 88 (V): HA 4.446 4.446 4.524 -0.078 RESID 88 (V): C 175.594 175.594 174.712 0.882 RESID 88 (V): CA 62.462 62.462 61.315 1.147 RESID 88 (V): CB 33.275 33.275 32.947 0.328 RESID 88 (V): H 9.026 9.026 8.411 0.615 RESID 89 (G): N 114.918 114.918 116.584 -1.666 RESID 89 (G): CA 44.014 44.014 45.891 -1.877 RESID 89 (G): H 8.298 8.298 8.019 0.279 RESID 90 (A): HA 4.227 4.227 3.999 0.228 RESID 90 (A): C 174.279 174.279 175.149 -0.870 RESID 90 (A): CA 50.915 50.915 52.548 -1.633 RESID 90 (A): CB 18.480 18.480 18.386 0.094 RESID 91 (N): N 121.022 121.022 118.696 2.326 RESID 91 (N): HA 5.114 5.114 4.882 0.232 RESID 91 (N): CA 50.500 50.500 50.715 -0.215 RESID 91 (N): CB 39.514 39.514 38.728 0.786 RESID 91 (N): H 7.360 7.360 8.322 -0.962 RESID 92 (P): HA 4.116 4.116 4.201 -0.085 RESID 92 (P): CA 63.392 63.392 64.350 -0.958 RESID 93 (A): HA 4.074 4.074 4.222 -0.148 RESID 93 (A): C 179.673 179.673 178.599 1.074 RESID 93 (A): CA 55.353 55.353 53.741 1.612 RESID 93 (A): CB 18.455 18.455 18.364 0.091 RESID 94 (A): N 121.514 121.514 120.381 1.133 RESID 94 (A): HA 4.064 4.064 4.150 -0.086 RESID 94 (A): C 180.373 180.373 179.097 1.276 RESID 94 (A): CA 55.418 55.418 53.973 1.445 RESID 94 (A): CB 19.268 19.268 18.317 0.951 RESID 94 (A): H 7.228 7.228 8.027 -0.799 RESID 95 (I): N 120.330 120.330 119.042 1.288 RESID 95 (I): HA 3.358 3.358 3.708 -0.350 RESID 95 (I): C 175.639 175.639 177.195 -1.556 RESID 95 (I): CA 66.564 66.564 62.944 3.619 RESID 95 (I): CB 38.854 38.854 37.929 0.925 RESID 95 (I): H 7.738 7.738 7.433 0.305 RESID 96 (K): N 119.846 119.846 118.796 1.050 RESID 96 (K): HA 3.144 3.144 3.976 -0.832 RESID 96 (K): C 177.288 177.288 178.990 -1.702 RESID 96 (K): CA 60.420 60.420 59.367 1.053 RESID 96 (K): CB 32.612 32.612 31.442 1.171 RESID 96 (K): H 8.087 8.087 7.380 0.707 RESID 97 (Q): N 116.484 116.484 119.243 -2.759 RESID 97 (Q): HA 3.848 3.848 4.071 -0.223 RESID 97 (Q): C 177.461 177.461 178.133 -0.672 RESID 97 (Q): CA 59.069 59.069 58.987 0.082 RESID 97 (Q): CB 28.799 28.799 28.316 0.483 RESID 97 (Q): H 7.700 7.700 7.650 0.050 RESID 98 (A): N 121.852 121.852 121.235 0.617 RESID 98 (A): HA 3.921 3.921 4.128 -0.207 RESID 98 (A): C 174.452 174.452 179.806 -5.354 RESID 98 (A): CA 55.207 55.207 54.540 0.667 RESID 98 (A): CB 18.356 18.356 18.543 -0.187 RESID 98 (A): H 7.456 7.456 7.592 -0.136 RESID 99 (I): N 118.810 118.810 119.211 -0.401 RESID 99 (I): HA 3.037 3.037 3.822 -0.785 RESID 99 (I): C 176.476 176.476 177.441 -0.965 RESID 99 (I): CA 65.925 65.925 62.402 3.523 RESID 99 (I): CB 38.622 38.622 37.354 1.268 RESID 99 (I): H 7.692 7.692 8.344 -0.652 RESID 100 (A): N 120.478 120.478 122.361 -1.883 RESID 100 (A): HA 3.713 3.713 4.116 -0.403 RESID 100 (A): C 179.910 179.910 178.547 1.363 RESID 100 (A): CA 55.491 55.491 53.637 1.854 RESID 100 (A): CB 18.656 18.656 19.226 -0.570 RESID 100 (A): H 8.164 8.164 8.261 -0.097 RESID 101 (A): N 116.616 116.616 121.116 -4.500 RESID 101 (A): HA 4.084 4.084 4.054 0.030 RESID 101 (A): C 177.705 177.705 178.589 -0.884 RESID 101 (A): CA 54.113 54.113 54.194 -0.081 RESID 101 (A): CB 19.576 19.576 19.279 0.297 RESID 101 (A): H 7.649 7.649 7.925 -0.276 RESID 102 (N): N 114.293 114.293 115.143 -0.850 RESID 102 (N): HA 4.753 4.753 4.829 -0.076 RESID 102 (N): C 172.210 172.210 175.633 -3.423 RESID 102 (N): CA 54.809 54.809 52.868 1.941 RESID 102 (N): CB 43.388 43.388 39.919 3.469 RESID 102 (N): H 7.110 7.110 7.896 -0.786 N HA C CA CB H RESID 3 (T): 5.411 -0.523 -0.325 3.300 -1.085 -0.863 RESID 4 (Q): 5.708 0.049 1.570 0.542 0.351 0.599 RESID 5 (F): 3.550 0.287 -0.762 2.749 -0.853 0.001 RESID 6 (K): 4.086 0.174 0.614 0.261 1.081 1.278 RESID 7 (T): -0.882 0.201 -1.216 -0.834 1.401 0.079 RESID 8 (A): 0.313 -0.390 -0.597 0.167 0.666 0.226 RESID 9 (S): -0.639 -0.014 -0.426 0.077 0.835 -0.323 RESID 10 (E): 1.370 0.144 0.171 0.669 2.747 0.193 RESID 11 (F): 1.799 -0.934 -0.152 0.250 -0.989 -0.907 RESID 12 (D): -0.079 0.244 -0.118 0.116 0.179 -0.789 RESID 13 (S): -1.596 -0.074 0.039 0.495 0.306 -0.127 RESID 14 (A): 2.077 -0.058 -0.013 -0.039 0.358 0.502 RESID 15 (I): -6.986 -0.096 -1.600 -0.054 1.202 -0.810 RESID 16 (A): 1.845 -0.212 -1.207 -0.131 0.361 -0.837 RESID 17 (Q): -3.030 -0.009 0.102 0.942 4.930 -0.500 RESID 18 (D): 2.004 0.454 -0.231 ----- 0.161 -0.134 RESID 19 (K): 2.924 -0.094 -1.798 0.524 -0.364 0.020 RESID 20 (L): -2.015 0.336 -1.400 1.878 0.931 -0.001 RESID 21 (V): 1.026 -0.370 -1.103 1.784 1.388 0.469 RESID 22 (V): 1.622 -0.713 0.287 1.876 -0.272 0.504 RESID 23 (V): -4.271 -0.765 -0.079 1.806 -0.157 1.331 RESID 24 (A): 3.406 -0.555 -1.482 2.423 -2.766 0.564 RESID 25 (F): 2.382 0.153 -0.619 -0.360 0.521 1.074 RESID 26 (Y): -0.157 0.338 -4.170 -1.189 -0.328 -0.103 RESID 27 (A): -1.649 0.008 3.101 -0.230 2.714 -1.967 RESID 28 (T): 5.657 -0.126 -1.091 1.021 0.468 2.320 RESID 29 (W): -5.092 -0.088 ----- -2.137 0.460 -0.361 RESID 30 (C): ----- -0.548 ----- 0.189 10.706 ----- RESID 31 (G): ----- ----- ----- 1.613 ----- ----- RESID 32 (P): ----- 0.107 -1.359 0.418 1.192 ----- RESID 33 (C): -2.701 0.722 ----- 2.777 9.043 -0.633 RESID 34 (K): ----- -0.102 -1.073 1.088 0.800 ----- RESID 35 (M): 0.650 -0.137 -0.886 -0.539 -0.448 -0.295 RESID 36 (I): -4.671 0.302 -0.409 -1.478 2.688 -1.020 RESID 37 (A): 1.228 -0.446 ----- 1.277 -0.781 -0.119 RESID 38 (P): ----- 0.028 0.108 0.177 -0.171 ----- RESID 39 (M): -0.051 -0.360 -4.490 -1.449 -1.231 -0.334 RESID 40 (I): -0.049 -0.163 -0.725 -0.315 -1.150 -1.018 RESID 41 (E): -0.409 -0.270 1.221 0.457 0.811 -0.419 RESID 42 (K): 2.102 -0.142 0.340 1.206 -0.418 -0.224 RESID 43 (F): 1.800 0.008 -0.846 -1.535 -1.231 -0.041 RESID 44 (S): 3.591 -1.335 -0.985 1.553 -0.542 -0.228 RESID 45 (E): 0.945 -0.340 0.050 0.233 -0.041 -0.835 RESID 46 (Q): 1.892 -0.472 1.637 3.361 1.477 0.062 RESID 47 (Y): -4.274 0.207 ----- 0.286 0.374 0.030 RESID 48 (P): ----- -0.005 -0.206 1.160 0.442 ----- RESID 49 (Q): 5.012 0.043 -0.563 1.677 -0.159 1.195 RESID 50 (A): 5.819 0.642 -1.919 -0.210 2.090 0.631 RESID 51 (D): -0.808 0.294 -0.115 -0.494 1.357 -0.124 RESID 52 (F): -1.842 0.365 0.677 1.965 1.223 0.403 RESID 53 (Y): -3.146 0.243 -0.755 0.636 4.504 -0.143 RESID 54 (K): -4.640 0.598 -2.309 -1.505 1.746 -0.406 RESID 55 (L): 0.316 -0.077 -3.687 2.495 2.378 -0.397 RESID 56 (D): 8.035 -0.679 1.771 0.763 0.203 -0.150 RESID 57 (V): 0.762 -0.434 0.234 0.386 -0.485 0.017 RESID 58 (D): 4.025 0.373 -0.342 1.335 0.550 0.291 RESID 59 (E): 1.833 -0.123 -1.225 1.090 0.668 -0.032 RESID 60 (L): 1.935 0.309 -0.806 -0.308 3.049 -0.897 RESID 61 (G): 2.687 ----- 0.478 1.872 ----- 0.498 RESID 62 (D): -0.742 -0.064 -0.121 -0.541 -0.883 1.094 RESID 63 (V): 1.600 -0.339 1.203 -0.050 0.080 -0.511 RESID 64 (A): 2.320 0.945 -1.423 1.604 0.673 -0.272 RESID 65 (Q): 1.286 0.042 ----- 1.062 0.202 0.381 RESID 66 (K): 0.069 -0.018 -1.588 0.256 0.417 -0.099 RESID 67 (N): 1.071 -0.325 -2.792 1.257 1.576 -0.508 RESID 68 (E): -0.559 -0.121 0.055 0.335 0.150 -0.032 RESID 69 (V): 1.826 -0.105 -0.318 -0.226 -0.667 -0.433 RESID 70 (S): 1.237 -0.079 -1.278 -0.530 0.780 -0.186 RESID 71 (A): 0.279 -0.152 -0.861 0.455 2.022 -0.237 RESID 72 (M): -2.106 -0.339 ----- 6.088 3.728 0.201 RESID 73 (P): ----- 0.007 -1.308 1.867 2.021 ----- RESID 74 (T): -1.933 0.346 -2.345 1.669 2.876 -0.969 RESID 75 (L): 3.360 0.572 -0.563 -0.096 2.740 0.857 RESID 76 (L): -0.137 0.202 -2.307 0.330 3.227 0.928 RESID 77 (L): 2.692 0.350 -1.522 0.911 1.566 0.184 RESID 78 (F): -1.166 0.532 -1.066 -0.582 1.667 0.386 RESID 79 (K): -2.394 -0.138 1.076 2.440 1.732 0.193 RESID 80 (N): 2.005 -0.118 -1.063 0.953 1.530 -0.491 RESID 81 (G): -0.859 ----- -1.512 0.636 ----- -0.073 RESID 82 (K): 0.154 0.368 -1.853 -1.161 0.546 -0.702 RESID 83 (E): 10.985 -0.157 2.865 0.813 -0.746 0.908 RESID 84 (V): 4.692 0.202 1.614 -0.652 -1.481 0.919 RESID 85 (A): 1.516 -0.120 -0.881 1.515 1.122 -0.207 RESID 86 (K): -0.011 0.462 -0.038 0.628 1.780 -0.224 RESID 87 (V): 0.514 -0.242 -0.108 0.869 -0.671 0.699 RESID 88 (V): 4.845 -0.078 0.882 1.147 0.328 0.615 RESID 89 (G): -1.666 ----- ----- -1.877 ----- 0.279 RESID 90 (A): ----- 0.228 -0.870 -1.633 0.094 ----- RESID 91 (N): 2.326 0.232 ----- -0.215 0.786 -0.962 RESID 92 (P): ----- -0.085 ----- -0.958 ----- ----- RESID 93 (A): ----- -0.148 1.074 1.612 0.091 ----- RESID 94 (A): 1.133 -0.086 1.276 1.445 0.951 -0.799 RESID 95 (I): 1.288 -0.350 -1.556 3.619 0.925 0.305 RESID 96 (K): 1.050 -0.832 -1.702 1.053 1.171 0.707 RESID 97 (Q): -2.759 -0.223 -0.672 0.082 0.483 0.050 RESID 98 (A): 0.617 -0.207 -5.354 0.667 -0.187 -0.136 RESID 99 (I): -0.401 -0.785 -0.965 3.523 1.268 -0.652 RESID 100 (A): -1.883 -0.403 1.363 1.854 -0.570 -0.097 RESID 101 (A): -4.500 0.030 -0.884 -0.081 0.297 -0.276 RESID 102 (N): -0.850 -0.076 -3.423 1.941 3.469 -0.786 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 91 Average Difference: -0.755 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 105 Average Difference: 0.036 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.549 ppm Count: 89 Average Difference: 0.625 +/- 1.425 ppm DATA CS_STAT_INFO CA RMS: 1.492 ppm Count: 100 Average Difference: -0.698 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 2.071 ppm Count: 96 Average Difference: -0.911 +/- 1.869 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 91 Average Difference: 0.032 +/- 0.652 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 126.245 -0.263 RESID 2 (V): HA 4.054 4.054 4.783 -0.729 RESID 2 (V): CA 61.397 61.397 60.346 1.051 RESID 2 (V): CB 32.844 32.844 33.523 -0.679 RESID 2 (V): H 8.576 8.576 8.486 0.090 RESID 3 (T): N 126.926 126.926 122.877 4.049 RESID 3 (T): HA 4.120 4.120 4.554 -0.434 RESID 3 (T): C 172.671 172.671 173.175 -0.504 RESID 3 (T): CA 64.010 64.010 62.578 1.431 RESID 3 (T): CB 70.030 70.030 70.174 -0.144 RESID 3 (T): H 7.787 7.787 8.345 -0.558 RESID 4 (Q): N 128.743 128.743 123.306 5.437 RESID 4 (Q): HA 4.726 4.726 4.816 -0.090 RESID 4 (Q): C 176.254 176.254 174.813 1.441 RESID 4 (Q): CA 54.925 54.925 54.266 0.659 RESID 4 (Q): CB 30.039 30.039 30.184 -0.145 RESID 4 (Q): H 8.976 8.976 8.414 0.562 RESID 5 (F): N 127.295 127.295 124.118 3.177 RESID 5 (F): HA 4.793 4.793 4.554 0.239 RESID 5 (F): C 175.627 175.627 176.517 -0.890 RESID 5 (F): CA 59.080 59.080 56.417 2.663 RESID 5 (F): CB 41.083 41.083 42.070 -0.987 RESID 5 (F): H 8.434 8.434 8.409 0.025 RESID 6 (K): N 120.464 120.464 117.142 3.322 RESID 6 (K): HA 4.623 4.623 4.455 0.168 RESID 6 (K): C 176.504 176.504 175.907 0.597 RESID 6 (K): CA 56.526 56.526 56.353 0.173 RESID 6 (K): CB 34.660 34.660 33.846 0.814 RESID 6 (K): H 9.821 9.821 8.587 1.234 RESID 7 (T): N 108.286 108.286 108.358 -0.072 RESID 7 (T): HA 4.738 4.738 4.702 0.036 RESID 7 (T): C 173.410 173.410 174.725 -1.315 RESID 7 (T): CA 59.287 59.287 59.063 0.224 RESID 7 (T): CB 73.138 73.138 72.387 0.751 RESID 7 (T): H 7.467 7.467 7.334 0.133 RESID 8 (A): N 125.007 125.007 124.879 0.128 RESID 8 (A): HA 3.705 3.705 4.092 -0.387 RESID 8 (A): C 178.859 178.859 179.305 -0.446 RESID 8 (A): CA 55.453 55.453 55.054 0.399 RESID 8 (A): CB 18.689 18.689 18.419 0.270 RESID 8 (A): H 9.038 9.038 8.986 0.052 RESID 9 (S): N 113.408 113.408 112.364 1.044 RESID 9 (S): HA 4.124 4.124 4.039 0.085 RESID 9 (S): C 176.575 176.575 176.572 0.003 RESID 9 (S): CA 61.528 61.528 61.828 -0.300 RESID 9 (S): CB 62.703 62.703 62.116 0.587 RESID 9 (S): H 8.159 8.159 8.514 -0.355 RESID 10 (E): N 123.005 123.005 121.397 1.608 RESID 10 (E): HA 3.853 3.853 3.763 0.090 RESID 10 (E): C 178.294 178.294 178.115 0.179 RESID 10 (E): CA 59.266 59.266 58.404 0.862 RESID 10 (E): CB 31.536 31.536 28.791 2.744 RESID 10 (E): H 7.552 7.552 7.307 0.245 RESID 11 (F): N 121.633 121.633 120.095 1.538 RESID 11 (F): HA 2.864 2.864 3.713 -0.849 RESID 11 (F): C 176.786 176.786 176.857 -0.071 RESID 11 (F): CA 61.182 61.182 60.817 0.365 RESID 11 (F): CB 38.202 38.202 39.202 -1.000 RESID 11 (F): H 6.632 6.632 7.545 -0.913 RESID 12 (D): N 118.991 118.991 119.340 -0.349 RESID 12 (D): HA 3.841 3.841 3.845 -0.004 RESID 12 (D): C 178.286 178.286 178.419 -0.133 RESID 12 (D): CA 57.547 57.547 57.691 -0.144 RESID 12 (D): CB 40.790 40.790 40.623 0.168 RESID 12 (D): H 7.687 7.687 8.671 -0.984 RESID 13 (S): N 112.966 112.966 115.480 -2.514 RESID 13 (S): HA 4.022 4.022 4.036 -0.014 RESID 13 (S): C 175.827 175.827 176.285 -0.458 RESID 13 (S): CA 61.410 61.410 61.072 0.338 RESID 13 (S): CB 63.499 63.499 63.158 0.341 RESID 13 (S): H 7.563 7.563 7.568 -0.005 RESID 14 (A): N 124.823 124.823 123.873 0.950 RESID 14 (A): HA 4.025 4.025 4.053 -0.027 RESID 14 (A): C 179.909 179.909 179.795 0.114 RESID 14 (A): CA 54.710 54.710 54.844 -0.134 RESID 14 (A): CB 19.286 19.286 18.689 0.597 RESID 14 (A): H 7.671 7.671 7.187 0.484 RESID 15 (I): N 108.002 108.002 114.539 -6.537 RESID 15 (I): HA 3.721 3.721 3.751 -0.030 RESID 15 (I): C 175.512 175.512 176.892 -1.380 RESID 15 (I): CA 64.058 64.058 63.932 0.126 RESID 15 (I): CB 38.277 38.277 37.022 1.255 RESID 15 (I): H 7.195 7.195 7.922 -0.727 RESID 16 (A): N 123.051 123.051 120.968 2.083 RESID 16 (A): HA 4.013 4.013 4.233 -0.220 RESID 16 (A): C 176.636 176.636 178.118 -1.482 RESID 16 (A): CA 52.318 52.318 52.809 -0.491 RESID 16 (A): CB 18.956 18.956 18.625 0.331 RESID 16 (A): H 6.623 6.623 7.477 -0.854 RESID 17 (Q): N 116.236 116.236 118.999 -2.763 RESID 17 (Q): HA 4.198 4.198 4.206 -0.008 RESID 17 (Q): C 174.965 174.965 175.512 -0.547 RESID 17 (Q): CA 56.422 56.422 55.651 0.771 RESID 17 (Q): CB 34.338 34.338 29.433 4.905 RESID 17 (Q): H 7.140 7.140 7.544 -0.404 RESID 18 (D): N 123.905 123.905 121.493 2.412 RESID 18 (D): HA 4.998 4.998 4.631 0.367 RESID 18 (D): C 174.817 174.817 175.209 -0.392 RESID 18 (D): CB 39.414 39.414 39.361 0.053 RESID 18 (D): H 8.651 8.651 8.639 0.012 RESID 19 (K): N 119.499 119.499 116.032 3.467 RESID 19 (K): HA 4.384 4.384 4.545 -0.161 RESID 19 (K): C 172.740 172.740 175.257 -2.517 RESID 19 (K): CA 55.163 55.163 53.846 1.317 RESID 19 (K): CB 34.721 34.721 35.459 -0.738 RESID 19 (K): H 7.950 7.950 7.649 0.301 RESID 20 (L): N 121.877 121.877 124.632 -2.755 RESID 20 (L): HA 4.972 4.972 4.743 0.229 RESID 20 (L): C 173.937 173.937 175.293 -1.356 RESID 20 (L): CA 57.132 57.132 54.818 2.314 RESID 20 (L): CB 42.012 42.012 40.866 1.146 RESID 20 (L): H 8.641 8.641 8.913 -0.272 RESID 21 (V): N 129.812 129.812 128.915 0.897 RESID 21 (V): HA 4.439 4.439 4.617 -0.178 RESID 21 (V): C 173.493 173.493 174.682 -1.189 RESID 21 (V): CA 62.510 62.510 61.685 0.825 RESID 21 (V): CB 34.732 34.732 33.160 1.572 RESID 21 (V): H 9.263 9.263 8.919 0.344 RESID 22 (V): N 131.684 131.684 128.871 2.813 RESID 22 (V): HA 4.408 4.408 5.054 -0.646 RESID 22 (V): C 174.331 174.331 173.922 0.409 RESID 22 (V): CA 61.561 61.561 59.708 1.853 RESID 22 (V): CB 33.630 33.630 32.905 0.725 RESID 22 (V): H 9.006 9.006 8.842 0.164 RESID 23 (V): N 126.475 126.475 131.006 -4.531 RESID 23 (V): HA 4.422 4.422 5.117 -0.695 RESID 23 (V): C 174.342 174.342 174.096 0.246 RESID 23 (V): CA 61.672 61.672 60.592 1.081 RESID 23 (V): CB 34.042 34.042 34.609 -0.567 RESID 23 (V): H 9.551 9.551 8.920 0.631 RESID 24 (A): N 131.649 131.649 128.749 2.900 RESID 24 (A): HA 4.953 4.953 5.470 -0.517 RESID 24 (A): C 174.683 174.683 176.927 -2.244 RESID 24 (A): CA 51.712 51.712 49.318 2.394 RESID 24 (A): CB 20.149 20.149 20.989 -0.840 RESID 24 (A): H 8.991 8.991 8.745 0.246 RESID 25 (F): N 124.535 124.535 125.859 -1.324 RESID 25 (F): HA 5.002 5.002 4.626 0.376 RESID 25 (F): C 174.231 174.231 174.250 -0.019 RESID 25 (F): CA 58.196 58.196 59.398 -1.202 RESID 25 (F): CB 40.231 40.231 38.389 1.842 RESID 25 (F): H 9.231 9.231 8.293 0.938 RESID 26 (Y): N 121.986 121.986 125.160 -3.174 RESID 26 (Y): HA 5.112 5.112 4.693 0.419 RESID 26 (Y): C 170.727 170.727 173.617 -2.890 RESID 26 (Y): CA 55.240 55.240 57.120 -1.880 RESID 26 (Y): CB 43.023 43.023 43.555 -0.532 RESID 26 (Y): H 8.869 8.869 8.943 -0.074 RESID 27 (A): N 117.474 117.474 120.371 -2.897 RESID 27 (A): HA 4.329 4.329 4.626 -0.297 RESID 27 (A): C 178.755 178.755 176.106 2.649 RESID 27 (A): CA 50.966 50.966 51.650 -0.684 RESID 27 (A): CB 22.735 22.735 20.749 1.986 RESID 27 (A): H 6.235 6.235 8.206 -1.971 RESID 28 (T): N 119.624 119.624 112.672 6.952 RESID 28 (T): HA 3.907 3.907 4.337 -0.430 RESID 28 (T): C 174.360 174.360 175.097 -0.737 RESID 28 (T): CA 65.865 65.865 62.978 2.887 RESID 28 (T): CB 69.336 69.336 69.185 0.151 RESID 28 (T): H 10.381 10.381 8.387 1.994 RESID 29 (W): N 115.983 115.983 122.365 -6.382 RESID 29 (W): HA 4.590 4.590 5.028 -0.438 RESID 29 (W): CA 53.924 53.924 56.016 -2.092 RESID 29 (W): CB 29.460 29.460 27.976 1.484 RESID 29 (W): H 6.472 6.472 7.111 -0.639 RESID 30 (C): HA 3.857 3.857 4.906 -1.049 RESID 30 (C): CA 58.536 58.536 57.550 0.986 RESID 30 (C): CB 37.005 37.005 30.195 6.810 RESID 31 (G): CA 48.989 48.989 46.582 2.407 RESID 32 (P): HA 4.398 4.398 4.258 0.140 RESID 32 (P): C 177.189 177.189 178.312 -1.123 RESID 32 (P): CA 65.366 65.366 64.846 0.520 RESID 32 (P): CB 32.289 32.289 31.158 1.131 RESID 33 (C): N 111.468 111.468 110.821 0.647 RESID 33 (C): HA 4.223 4.223 4.110 0.113 RESID 33 (C): CA 65.801 65.801 59.700 6.101 RESID 33 (C): CB 34.949 34.949 25.650 9.299 RESID 33 (C): H 7.991 7.991 8.184 -0.193 RESID 34 (K): HA 3.968 3.968 4.164 -0.196 RESID 34 (K): C 178.052 178.052 177.920 0.132 RESID 34 (K): CA 59.661 59.661 58.573 1.088 RESID 34 (K): CB 32.513 32.513 32.196 0.317 RESID 35 (M): N 117.236 117.236 116.236 1.000 RESID 35 (M): HA 4.194 4.194 4.428 -0.234 RESID 35 (M): C 177.451 177.451 178.093 -0.642 RESID 35 (M): CA 57.938 57.938 58.448 -0.510 RESID 35 (M): CB 32.628 32.628 33.361 -0.733 RESID 35 (M): H 7.326 7.326 7.638 -0.312 RESID 36 (I): N 113.758 113.758 120.617 -6.859 RESID 36 (I): HA 4.345 4.345 3.903 0.442 RESID 36 (I): C 176.183 176.183 176.724 -0.541 RESID 36 (I): CA 60.656 60.656 62.667 -2.011 RESID 36 (I): CB 39.657 39.657 37.843 1.813 RESID 36 (I): H 7.315 7.315 7.842 -0.527 RESID 37 (A): N 126.738 126.738 124.344 2.394 RESID 37 (A): HA 4.095 4.095 4.074 0.021 RESID 37 (A): CA 57.562 57.562 57.159 0.403 RESID 37 (A): CB 15.912 15.912 16.181 -0.269 RESID 37 (A): H 7.447 7.447 8.076 -0.629 RESID 38 (P): HA 4.270 4.270 4.155 0.115 RESID 38 (P): C 178.922 178.922 178.693 0.229 RESID 38 (P): CA 65.743 65.743 65.778 -0.035 RESID 38 (P): CB 31.224 31.224 31.315 -0.091 RESID 39 (M): N 118.310 118.310 117.028 1.282 RESID 39 (M): HA 3.859 3.859 3.895 -0.036 RESID 39 (M): C 174.441 174.441 178.411 -3.970 RESID 39 (M): CA 58.390 58.390 57.620 0.770 RESID 39 (M): CB 31.394 31.394 31.403 -0.009 RESID 39 (M): H 7.063 7.063 7.245 -0.182 RESID 40 (I): N 119.013 119.013 119.680 -0.667 RESID 40 (I): HA 3.595 3.595 3.659 -0.064 RESID 40 (I): C 177.267 177.267 177.624 -0.357 RESID 40 (I): CA 64.393 64.393 65.340 -0.947 RESID 40 (I): CB 36.259 36.259 37.854 -1.595 RESID 40 (I): H 7.752 7.752 8.859 -1.107 RESID 41 (E): N 119.530 119.530 120.336 -0.806 RESID 41 (E): HA 3.572 3.572 3.867 -0.295 RESID 41 (E): C 179.597 179.597 179.178 0.419 RESID 41 (E): CA 59.878 59.878 59.225 0.653 RESID 41 (E): CB 29.900 29.900 29.177 0.723 RESID 41 (E): H 7.442 7.442 7.860 -0.418 RESID 42 (K): N 122.053 122.053 120.595 1.458 RESID 42 (K): HA 3.932 3.932 4.265 -0.333 RESID 42 (K): C 179.390 179.390 179.328 0.062 RESID 42 (K): CA 59.532 59.532 59.076 0.456 RESID 42 (K): CB 31.281 31.281 32.227 -0.946 RESID 42 (K): H 7.428 7.428 7.685 -0.257 RESID 43 (F): N 120.250 120.250 117.132 3.118 RESID 43 (F): HA 4.639 4.639 4.301 0.338 RESID 43 (F): C 177.337 177.337 175.939 1.398 RESID 43 (F): CA 59.331 59.331 58.662 0.669 RESID 43 (F): CB 37.737 37.737 38.197 -0.460 RESID 43 (F): H 8.337 8.337 8.297 0.040 RESID 44 (S): N 117.203 117.203 112.749 4.454 RESID 44 (S): HA 2.967 2.967 2.580 0.387 RESID 44 (S): C 174.934 174.934 174.488 0.446 RESID 44 (S): CA 61.159 61.159 58.610 2.549 RESID 44 (S): CB 62.353 62.353 62.792 -0.439 RESID 44 (S): H 7.754 7.754 7.757 -0.003 RESID 45 (E): N 121.664 121.664 119.848 1.816 RESID 45 (E): HA 4.049 4.049 4.215 -0.166 RESID 45 (E): C 177.360 177.360 176.902 0.458 RESID 45 (E): CA 57.739 57.739 57.524 0.215 RESID 45 (E): CB 30.191 30.191 30.347 -0.156 RESID 45 (E): H 6.884 6.884 7.638 -0.754 RESID 46 (Q): N 118.766 118.766 117.270 1.496 RESID 46 (Q): HA 3.948 3.948 4.440 -0.492 RESID 46 (Q): C 177.431 177.431 175.076 2.355 RESID 46 (Q): CA 58.372 58.372 54.953 3.418 RESID 46 (Q): CB 30.160 30.160 29.322 0.838 RESID 46 (Q): H 7.551 7.551 7.207 0.344 RESID 47 (Y): N 117.012 117.012 117.734 -0.722 RESID 47 (Y): HA 4.971 4.971 4.906 0.065 RESID 47 (Y): CA 56.523 56.523 52.459 4.064 RESID 47 (Y): CB 38.479 38.479 36.596 1.883 RESID 47 (Y): H 7.426 7.426 7.876 -0.450 RESID 48 (P): HA 4.388 4.388 4.257 0.131 RESID 48 (P): C 176.927 176.927 177.065 -0.138 RESID 48 (P): CA 65.425 65.425 64.398 1.027 RESID 48 (P): CB 32.619 32.619 32.129 0.490 RESID 49 (Q): N 120.194 120.194 115.198 4.996 RESID 49 (Q): HA 4.369 4.369 4.241 0.128 RESID 49 (Q): C 174.438 174.438 174.791 -0.353 RESID 49 (Q): CA 56.832 56.832 55.705 1.127 RESID 49 (Q): CB 28.164 28.164 28.807 -0.643 RESID 49 (Q): H 9.624 9.624 8.578 1.046 RESID 50 (A): N 128.180 128.180 122.481 5.699 RESID 50 (A): HA 5.048 5.048 4.638 0.410 RESID 50 (A): C 174.685 174.685 176.105 -1.420 RESID 50 (A): CA 50.518 50.518 50.574 -0.056 RESID 50 (A): CB 22.754 22.754 21.206 1.548 RESID 50 (A): H 8.179 8.179 7.366 0.813 RESID 51 (D): N 121.032 121.032 120.095 0.937 RESID 51 (D): HA 5.102 5.102 4.696 0.406 RESID 51 (D): C 174.171 174.171 174.465 -0.294 RESID 51 (D): CA 53.515 53.515 53.532 -0.017 RESID 51 (D): CB 44.782 44.782 43.890 0.892 RESID 51 (D): H 8.435 8.435 8.681 -0.246 RESID 52 (F): N 121.696 121.696 122.491 -0.795 RESID 52 (F): HA 5.172 5.172 4.930 0.242 RESID 52 (F): C 174.110 174.110 174.469 -0.359 RESID 52 (F): CA 57.189 57.189 55.543 1.646 RESID 52 (F): CB 42.291 42.291 39.895 2.396 RESID 52 (F): H 8.983 8.983 9.112 -0.129 RESID 53 (Y): N 122.042 122.042 122.770 -0.728 RESID 53 (Y): HA 5.495 5.495 5.228 0.267 RESID 53 (Y): C 174.002 174.002 174.399 -0.397 RESID 53 (Y): CA 56.214 56.214 55.649 0.565 RESID 53 (Y): CB 46.407 46.407 41.514 4.893 RESID 53 (Y): H 9.362 9.362 9.221 0.141 RESID 54 (K): N 116.808 116.808 123.367 -6.559 RESID 54 (K): HA 5.505 5.505 4.838 0.667 RESID 54 (K): C 172.792 172.792 174.945 -2.153 RESID 54 (K): CA 53.943 53.943 55.079 -1.136 RESID 54 (K): CB 36.950 36.950 35.184 1.766 RESID 54 (K): H 8.463 8.463 9.026 -0.563 RESID 55 (L): N 123.826 123.826 125.951 -2.125 RESID 55 (L): HA 4.472 4.472 4.576 -0.104 RESID 55 (L): C 171.652 171.652 175.870 -4.218 RESID 55 (L): CA 55.906 55.906 53.797 2.109 RESID 55 (L): CB 46.528 46.528 43.905 2.623 RESID 55 (L): H 8.688 8.688 9.123 -0.435 RESID 56 (D): N 127.169 127.169 121.712 5.457 RESID 56 (D): HA 4.130 4.130 4.953 -0.823 RESID 56 (D): C 177.692 177.692 177.327 0.365 RESID 56 (D): CA 54.074 54.074 54.880 -0.806 RESID 56 (D): CB 41.388 41.388 40.704 0.684 RESID 56 (D): H 8.595 8.595 8.815 -0.220 RESID 57 (V): N 123.562 123.562 125.603 -2.041 RESID 57 (V): HA 3.491 3.491 3.956 -0.465 RESID 57 (V): C 175.413 175.413 176.124 -0.711 RESID 57 (V): CA 65.095 65.095 65.403 -0.308 RESID 57 (V): CB 31.658 31.658 32.126 -0.468 RESID 57 (V): H 8.712 8.712 8.886 -0.174 RESID 58 (D): N 120.070 120.070 118.025 2.045 RESID 58 (D): HA 4.827 4.827 4.552 0.275 RESID 58 (D): C 177.131 177.131 177.916 -0.785 RESID 58 (D): CA 57.693 57.693 56.969 0.724 RESID 58 (D): CB 40.827 40.827 41.246 -0.419 RESID 58 (D): H 8.670 8.670 8.574 0.096 RESID 59 (E): N 120.889 120.889 118.051 2.838 RESID 59 (E): HA 4.358 4.358 4.381 -0.023 RESID 59 (E): C 176.606 176.606 178.255 -1.649 RESID 59 (E): CA 57.881 57.881 57.373 0.508 RESID 59 (E): CB 32.138 32.138 30.862 1.276 RESID 59 (E): H 7.616 7.616 7.977 -0.361 RESID 60 (L): N 122.457 122.457 122.050 0.407 RESID 60 (L): HA 4.916 4.916 4.711 0.205 RESID 60 (L): C 176.538 176.538 177.308 -0.770 RESID 60 (L): CA 52.864 52.864 53.178 -0.314 RESID 60 (L): CB 42.270 42.270 38.966 3.304 RESID 60 (L): H 7.690 7.690 8.621 -0.931 RESID 61 (G): N 112.065 112.065 109.562 2.503 RESID 61 (G): C 175.917 175.917 175.389 0.528 RESID 61 (G): CA 48.760 48.760 46.959 1.801 RESID 61 (G): H 8.267 8.267 7.930 0.337 RESID 62 (D): N 120.904 120.904 120.487 0.417 RESID 62 (D): HA 4.302 4.302 4.342 -0.040 RESID 62 (D): C 178.355 178.355 178.078 0.277 RESID 62 (D): CA 57.045 57.045 56.958 0.087 RESID 62 (D): CB 39.646 39.646 39.893 -0.247 RESID 62 (D): H 9.155 9.155 8.179 0.976 RESID 63 (V): N 121.465 121.465 120.214 1.251 RESID 63 (V): HA 3.310 3.310 3.809 -0.499 RESID 63 (V): C 178.724 178.724 176.654 2.070 RESID 63 (V): CA 65.878 65.878 64.411 1.467 RESID 63 (V): CB 31.718 31.718 31.753 -0.035 RESID 63 (V): H 7.263 7.263 7.595 -0.332 RESID 64 (A): N 123.341 123.341 121.758 1.583 RESID 64 (A): HA 3.774 3.774 2.812 0.962 RESID 64 (A): C 177.984 177.984 179.352 -1.368 RESID 64 (A): CA 56.326 56.326 54.748 1.578 RESID 64 (A): CB 18.296 18.296 17.795 0.501 RESID 64 (A): H 7.248 7.248 7.542 -0.294 RESID 65 (Q): N 118.749 118.749 116.189 2.560 RESID 65 (Q): HA 4.013 4.013 4.047 -0.034 RESID 65 (Q): CA 59.524 59.524 57.972 1.552 RESID 65 (Q): CB 28.802 28.802 28.134 0.668 RESID 65 (Q): H 8.276 8.276 7.859 0.417 RESID 66 (K): N 120.950 120.950 120.761 0.189 RESID 66 (K): HA 4.033 4.033 4.063 -0.030 RESID 66 (K): C 176.439 176.439 177.986 -1.547 RESID 66 (K): CA 59.276 59.276 58.857 0.419 RESID 66 (K): CB 32.706 32.706 32.254 0.452 RESID 66 (K): H 7.984 7.984 7.622 0.362 RESID 67 (N): N 115.512 115.512 115.275 0.237 RESID 67 (N): HA 4.698 4.698 5.002 -0.304 RESID 67 (N): C 171.075 171.075 173.746 -2.671 RESID 67 (N): CA 54.555 54.555 53.261 1.294 RESID 67 (N): CB 40.572 40.572 38.886 1.686 RESID 67 (N): H 7.052 7.052 7.489 -0.437 RESID 68 (E): N 115.540 115.540 114.748 0.792 RESID 68 (E): HA 3.724 3.724 3.848 -0.123 RESID 68 (E): C 175.135 175.135 175.141 -0.006 RESID 68 (E): CA 57.472 57.472 56.895 0.577 RESID 68 (E): CB 27.320 27.320 27.119 0.201 RESID 68 (E): H 7.708 7.708 7.477 0.231 RESID 69 (V): N 121.037 121.037 119.616 1.421 RESID 69 (V): HA 3.891 3.891 3.885 0.006 RESID 69 (V): C 174.845 174.845 176.124 -1.279 RESID 69 (V): CA 63.315 63.315 63.539 -0.224 RESID 69 (V): CB 31.259 31.259 31.467 -0.208 RESID 69 (V): H 7.786 7.786 8.145 -0.359 RESID 70 (S): N 123.071 123.071 122.327 0.744 RESID 70 (S): HA 4.453 4.453 4.604 -0.151 RESID 70 (S): C 172.450 172.450 174.010 -1.560 RESID 70 (S): CA 58.194 58.194 58.031 0.163 RESID 70 (S): CB 65.148 65.148 64.232 0.916 RESID 70 (S): H 8.556 8.556 8.495 0.061 RESID 71 (A): N 127.000 127.000 125.565 1.435 RESID 71 (A): HA 4.554 4.554 4.672 -0.118 RESID 71 (A): C 175.018 175.018 174.979 0.039 RESID 71 (A): CA 51.898 51.898 52.137 -0.239 RESID 71 (A): CB 21.560 21.560 21.654 -0.094 RESID 71 (A): H 7.884 7.884 7.555 0.329 RESID 72 (M): N 120.240 120.240 120.460 -0.220 RESID 72 (M): HA 4.827 4.827 5.114 -0.287 RESID 72 (M): CA 57.888 57.888 50.944 6.944 RESID 72 (M): CB 36.102 36.102 32.926 3.176 RESID 72 (M): H 8.664 8.664 8.341 0.323 RESID 73 (P): HA 4.988 4.988 5.039 -0.051 RESID 73 (P): C 175.162 175.162 176.433 -1.271 RESID 73 (P): CA 64.042 64.042 61.994 2.048 RESID 73 (P): CB 35.151 35.151 33.781 1.370 RESID 74 (T): N 114.942 114.942 115.825 -0.883 RESID 74 (T): HA 4.995 4.995 4.654 0.341 RESID 74 (T): C 170.891 170.891 173.161 -2.270 RESID 74 (T): CA 63.926 63.926 62.321 1.605 RESID 74 (T): CB 73.856 73.856 71.092 2.764 RESID 74 (T): H 7.490 7.490 8.161 -0.671 RESID 75 (L): N 132.149 132.149 128.878 3.271 RESID 75 (L): HA 5.493 5.493 4.930 0.563 RESID 75 (L): C 174.331 174.331 174.891 -0.560 RESID 75 (L): CA 53.852 53.852 53.913 -0.061 RESID 75 (L): CB 45.160 45.160 42.473 2.687 RESID 75 (L): H 9.427 9.427 8.544 0.883 RESID 76 (L): N 124.814 124.814 125.120 -0.306 RESID 76 (L): HA 4.932 4.932 4.795 0.137 RESID 76 (L): C 173.732 173.732 175.465 -1.733 RESID 76 (L): CA 54.032 54.032 53.866 0.166 RESID 76 (L): CB 46.726 46.726 44.255 2.471 RESID 76 (L): H 9.240 9.240 8.949 0.291 RESID 77 (L): N 123.770 123.770 120.448 3.322 RESID 77 (L): HA 5.251 5.251 5.353 -0.102 RESID 77 (L): C 174.442 174.442 176.168 -1.726 RESID 77 (L): CA 55.087 55.087 53.558 1.529 RESID 77 (L): CB 43.250 43.250 42.448 0.802 RESID 77 (L): H 8.175 8.175 8.099 0.076 RESID 78 (F): N 122.975 122.975 123.347 -0.372 RESID 78 (F): HA 5.397 5.397 4.903 0.494 RESID 78 (F): C 173.920 173.920 174.940 -1.020 RESID 78 (F): CA 56.867 56.867 57.221 -0.354 RESID 78 (F): CB 44.858 44.858 43.273 1.585 RESID 78 (F): H 9.742 9.742 9.406 0.336 RESID 79 (K): N 118.164 118.164 121.523 -3.359 RESID 79 (K): HA 4.817 4.817 4.972 -0.155 RESID 79 (K): C 177.194 177.194 176.300 0.894 RESID 79 (K): CA 57.980 57.980 55.485 2.495 RESID 79 (K): CB 37.031 37.031 34.304 2.727 RESID 79 (K): H 8.745 8.745 8.602 0.143 RESID 80 (N): N 126.660 126.660 125.714 0.946 RESID 80 (N): HA 4.291 4.291 4.346 -0.055 RESID 80 (N): C 174.868 174.868 176.066 -1.198 RESID 80 (N): CA 54.925 54.925 53.924 1.001 RESID 80 (N): CB 38.055 38.055 36.555 1.500 RESID 80 (N): H 8.893 8.893 9.493 -0.600 RESID 81 (G): N 103.991 103.991 104.453 -0.462 RESID 81 (G): C 172.724 172.724 174.711 -1.987 RESID 81 (G): CA 46.145 46.145 45.523 0.622 RESID 81 (G): H 8.639 8.639 8.753 -0.114 RESID 82 (K): N 120.266 120.266 120.514 -0.248 RESID 82 (K): HA 4.937 4.937 4.421 0.516 RESID 82 (K): C 174.364 174.364 175.696 -1.332 RESID 82 (K): CA 55.602 55.602 55.593 0.009 RESID 82 (K): CB 35.830 35.830 33.242 2.588 RESID 82 (K): H 7.576 7.576 8.157 -0.581 RESID 83 (E): N 126.445 126.445 115.107 11.338 RESID 83 (E): HA 3.867 3.867 3.684 0.183 RESID 83 (E): C 176.728 176.728 174.896 1.832 RESID 83 (E): CA 57.345 57.345 57.554 -0.209 RESID 83 (E): CB 30.927 30.927 28.837 2.090 RESID 83 (E): H 8.819 8.819 7.671 1.148 RESID 84 (V): N 123.147 123.147 118.675 4.472 RESID 84 (V): HA 4.417 4.417 4.152 0.265 RESID 84 (V): C 175.128 175.128 173.794 1.334 RESID 84 (V): CA 61.453 61.453 62.045 -0.592 RESID 84 (V): CB 33.692 33.692 34.686 -0.994 RESID 84 (V): H 9.258 9.258 8.247 1.011 RESID 85 (A): N 122.281 122.281 120.529 1.752 RESID 85 (A): HA 4.414 4.414 4.516 -0.102 RESID 85 (A): C 173.291 173.291 174.700 -1.409 RESID 85 (A): CA 53.133 53.133 51.893 1.240 RESID 85 (A): CB 22.544 22.544 21.187 1.357 RESID 85 (A): H 7.573 7.573 7.670 -0.097 RESID 86 (K): N 120.704 120.704 121.090 -0.386 RESID 86 (K): HA 4.933 4.933 4.511 0.422 RESID 86 (K): C 174.506 174.506 174.429 0.077 RESID 86 (K): CA 55.860 55.860 55.711 0.149 RESID 86 (K): CB 35.979 35.979 33.747 2.232 RESID 86 (K): H 8.014 8.014 8.349 -0.335 RESID 87 (V): N 126.817 126.817 125.338 1.479 RESID 87 (V): HA 4.276 4.276 4.369 -0.093 RESID 87 (V): C 174.002 174.002 173.992 0.010 RESID 87 (V): CA 62.070 62.070 61.014 1.056 RESID 87 (V): CB 34.958 34.958 35.282 -0.325 RESID 87 (V): H 9.186 9.186 8.700 0.486 RESID 88 (V): N 129.683 129.683 125.820 3.863 RESID 88 (V): HA 4.446 4.446 4.326 0.120 RESID 88 (V): C 175.594 175.594 174.925 0.669 RESID 88 (V): CA 62.462 62.462 61.334 1.128 RESID 88 (V): CB 33.275 33.275 32.732 0.543 RESID 88 (V): H 9.026 9.026 8.418 0.608 RESID 89 (G): N 114.918 114.918 116.335 -1.417 RESID 89 (G): CA 44.014 44.014 45.889 -1.875 RESID 89 (G): H 8.298 8.298 8.066 0.232 RESID 90 (A): HA 4.227 4.227 4.008 0.219 RESID 90 (A): C 174.279 174.279 175.493 -1.214 RESID 90 (A): CA 50.915 50.915 52.614 -1.699 RESID 90 (A): CB 18.480 18.480 18.083 0.397 RESID 91 (N): N 121.022 121.022 118.486 2.536 RESID 91 (N): HA 5.114 5.114 4.898 0.216 RESID 91 (N): CA 50.500 50.500 50.687 -0.187 RESID 91 (N): CB 39.514 39.514 38.933 0.581 RESID 91 (N): H 7.360 7.360 8.303 -0.943 RESID 92 (P): HA 4.116 4.116 4.500 -0.384 RESID 92 (P): CA 63.392 63.392 64.344 -0.952 RESID 93 (A): HA 4.074 4.074 4.267 -0.193 RESID 93 (A): C 179.673 179.673 178.381 1.292 RESID 93 (A): CA 55.353 55.353 53.968 1.385 RESID 93 (A): CB 18.455 18.455 18.459 -0.003 RESID 94 (A): N 121.514 121.514 120.922 0.592 RESID 94 (A): HA 4.064 4.064 4.204 -0.140 RESID 94 (A): C 180.373 180.373 179.198 1.175 RESID 94 (A): CA 55.418 55.418 54.040 1.378 RESID 94 (A): CB 19.268 19.268 18.478 0.790 RESID 94 (A): H 7.228 7.228 8.196 -0.968 RESID 95 (I): N 120.330 120.330 119.241 1.089 RESID 95 (I): HA 3.358 3.358 3.845 -0.487 RESID 95 (I): C 175.639 175.639 177.120 -1.481 RESID 95 (I): CA 66.564 66.564 62.837 3.727 RESID 95 (I): CB 38.854 38.854 37.856 0.998 RESID 95 (I): H 7.738 7.738 8.246 -0.508 RESID 96 (K): N 119.846 119.846 119.693 0.153 RESID 96 (K): HA 3.144 3.144 3.916 -0.772 RESID 96 (K): C 177.288 177.288 178.782 -1.494 RESID 96 (K): CA 60.420 60.420 59.050 1.370 RESID 96 (K): CB 32.612 32.612 31.716 0.896 RESID 96 (K): H 8.087 8.087 7.703 0.384 RESID 97 (Q): N 116.484 116.484 119.084 -2.600 RESID 97 (Q): HA 3.848 3.848 4.065 -0.217 RESID 97 (Q): C 177.461 177.461 178.088 -0.627 RESID 97 (Q): CA 59.069 59.069 58.992 0.077 RESID 97 (Q): CB 28.799 28.799 28.584 0.215 RESID 97 (Q): H 7.700 7.700 7.598 0.102 RESID 98 (A): N 121.852 121.852 121.819 0.033 RESID 98 (A): HA 3.921 3.921 4.129 -0.208 RESID 98 (A): C 174.452 174.452 179.880 -5.428 RESID 98 (A): CA 55.207 55.207 54.828 0.379 RESID 98 (A): CB 18.356 18.356 18.588 -0.232 RESID 98 (A): H 7.456 7.456 7.539 -0.083 RESID 99 (I): N 118.810 118.810 118.398 0.412 RESID 99 (I): HA 3.037 3.037 3.948 -0.911 RESID 99 (I): C 176.476 176.476 176.627 -0.151 RESID 99 (I): CA 65.925 65.925 63.499 2.426 RESID 99 (I): CB 38.622 38.622 37.373 1.249 RESID 99 (I): H 7.692 7.692 8.615 -0.923 RESID 100 (A): N 120.478 120.478 120.471 0.007 RESID 100 (A): HA 3.713 3.713 4.222 -0.509 RESID 100 (A): C 179.910 179.910 178.687 1.223 RESID 100 (A): CA 55.491 55.491 53.560 1.931 RESID 100 (A): CB 18.656 18.656 19.530 -0.875 RESID 100 (A): H 8.164 8.164 7.739 0.425 RESID 101 (A): N 116.616 116.616 120.807 -4.191 RESID 101 (A): HA 4.084 4.084 4.071 0.013 RESID 101 (A): C 177.705 177.705 179.010 -1.305 RESID 101 (A): CA 54.113 54.113 54.236 -0.123 RESID 101 (A): CB 19.576 19.576 19.295 0.281 RESID 101 (A): H 7.649 7.649 7.869 -0.220 RESID 102 (N): N 114.293 114.293 115.608 -1.315 RESID 102 (N): HA 4.753 4.753 4.785 -0.032 RESID 102 (N): C 172.210 172.210 176.031 -3.821 RESID 102 (N): CA 54.809 54.809 54.093 0.716 RESID 102 (N): CB 43.388 43.388 39.663 3.725 RESID 102 (N): H 7.110 7.110 7.989 -0.879 N HA C CA CB H RESID 3 (T): 4.049 -0.434 -0.504 1.431 -0.144 -0.558 RESID 4 (Q): 5.437 -0.090 1.441 0.659 -0.145 0.562 RESID 5 (F): 3.177 0.239 -0.890 2.663 -0.987 0.025 RESID 6 (K): 3.322 0.168 0.597 0.173 0.814 1.234 RESID 7 (T): -0.072 0.036 -1.315 0.224 0.751 0.133 RESID 8 (A): 0.128 -0.387 -0.446 0.399 0.270 0.052 RESID 9 (S): 1.044 0.085 0.003 -0.300 0.587 -0.355 RESID 10 (E): 1.608 0.090 0.179 0.862 2.744 0.245 RESID 11 (F): 1.538 -0.849 -0.071 0.365 -1.000 -0.913 RESID 12 (D): -0.349 -0.004 -0.133 -0.144 0.168 -0.984 RESID 13 (S): -2.514 -0.014 -0.458 0.338 0.341 -0.005 RESID 14 (A): 0.950 -0.027 0.114 -0.134 0.597 0.484 RESID 15 (I): -6.537 -0.030 -1.380 0.126 1.255 -0.727 RESID 16 (A): 2.083 -0.220 -1.482 -0.491 0.331 -0.854 RESID 17 (Q): -2.763 -0.008 -0.547 0.771 4.905 -0.404 RESID 18 (D): 2.412 0.367 -0.392 ----- 0.053 0.012 RESID 19 (K): 3.467 -0.161 -2.517 1.317 -0.738 0.301 RESID 20 (L): -2.755 0.229 -1.356 2.314 1.146 -0.272 RESID 21 (V): 0.897 -0.178 -1.189 0.825 1.572 0.344 RESID 22 (V): 2.813 -0.646 0.409 1.853 0.725 0.164 RESID 23 (V): -4.531 -0.695 0.246 1.081 -0.567 0.631 RESID 24 (A): 2.900 -0.517 -2.244 2.394 -0.840 0.246 RESID 25 (F): -1.324 0.376 -0.019 -1.202 1.842 0.938 RESID 26 (Y): -3.174 0.419 -2.890 -1.880 -0.532 -0.074 RESID 27 (A): -2.897 -0.297 2.649 -0.684 1.986 -1.971 RESID 28 (T): 6.952 -0.430 -0.737 2.887 0.151 1.994 RESID 29 (W): -6.382 -0.438 ----- -2.092 1.484 -0.639 RESID 30 (C): ----- -1.049 ----- 0.986 6.810 ----- RESID 31 (G): ----- ----- ----- 2.407 ----- ----- RESID 32 (P): ----- 0.140 -1.123 0.520 1.131 ----- RESID 33 (C): 0.647 0.113 ----- 6.101 9.299 -0.193 RESID 34 (K): ----- -0.196 0.132 1.088 0.317 ----- RESID 35 (M): 1.000 -0.234 -0.642 -0.510 -0.733 -0.312 RESID 36 (I): -6.859 0.442 -0.541 -2.011 1.813 -0.527 RESID 37 (A): 2.394 0.021 ----- 0.403 -0.269 -0.629 RESID 38 (P): ----- 0.115 0.229 -0.035 -0.091 ----- RESID 39 (M): 1.282 -0.036 -3.970 0.770 -0.009 -0.182 RESID 40 (I): -0.667 -0.064 -0.357 -0.947 -1.595 -1.107 RESID 41 (E): -0.806 -0.295 0.419 0.653 0.723 -0.418 RESID 42 (K): 1.458 -0.333 0.062 0.456 -0.946 -0.257 RESID 43 (F): 3.118 0.338 1.398 0.669 -0.460 0.040 RESID 44 (S): 4.454 0.387 0.446 2.549 -0.439 -0.003 RESID 45 (E): 1.816 -0.166 0.458 0.215 -0.156 -0.754 RESID 46 (Q): 1.496 -0.492 2.355 3.418 0.838 0.344 RESID 47 (Y): -0.722 0.065 ----- 4.064 1.883 -0.450 RESID 48 (P): ----- 0.131 -0.138 1.027 0.490 ----- RESID 49 (Q): 4.996 0.128 -0.353 1.127 -0.643 1.046 RESID 50 (A): 5.699 0.410 -1.420 -0.056 1.548 0.813 RESID 51 (D): 0.937 0.406 -0.294 -0.017 0.892 -0.246 RESID 52 (F): -0.795 0.242 -0.359 1.646 2.396 -0.129 RESID 53 (Y): -0.728 0.267 -0.397 0.565 4.893 0.141 RESID 54 (K): -6.559 0.667 -2.153 -1.136 1.766 -0.563 RESID 55 (L): -2.125 -0.104 -4.218 2.109 2.623 -0.435 RESID 56 (D): 5.457 -0.823 0.365 -0.806 0.684 -0.220 RESID 57 (V): -2.041 -0.465 -0.711 -0.308 -0.468 -0.174 RESID 58 (D): 2.045 0.275 -0.785 0.724 -0.419 0.096 RESID 59 (E): 2.838 -0.023 -1.649 0.508 1.276 -0.361 RESID 60 (L): 0.407 0.205 -0.770 -0.314 3.304 -0.931 RESID 61 (G): 2.503 ----- 0.528 1.801 ----- 0.337 RESID 62 (D): 0.417 -0.040 0.277 0.087 -0.247 0.976 RESID 63 (V): 1.251 -0.499 2.070 1.467 -0.035 -0.332 RESID 64 (A): 1.583 0.962 -1.368 1.578 0.501 -0.294 RESID 65 (Q): 2.560 -0.034 ----- 1.552 0.668 0.417 RESID 66 (K): 0.189 -0.030 -1.547 0.419 0.452 0.362 RESID 67 (N): 0.237 -0.304 -2.671 1.294 1.686 -0.437 RESID 68 (E): 0.792 -0.123 -0.006 0.577 0.201 0.231 RESID 69 (V): 1.421 0.006 -1.279 -0.224 -0.208 -0.359 RESID 70 (S): 0.744 -0.151 -1.560 0.163 0.916 0.061 RESID 71 (A): 1.435 -0.118 0.039 -0.239 -0.094 0.329 RESID 72 (M): -0.220 -0.287 ----- 6.944 3.176 0.323 RESID 73 (P): ----- -0.051 -1.271 2.048 1.370 ----- RESID 74 (T): -0.883 0.341 -2.270 1.605 2.764 -0.671 RESID 75 (L): 3.271 0.563 -0.560 -0.061 2.687 0.883 RESID 76 (L): -0.306 0.137 -1.733 0.166 2.471 0.291 RESID 77 (L): 3.322 -0.102 -1.726 1.529 0.802 0.076 RESID 78 (F): -0.372 0.494 -1.020 -0.354 1.585 0.336 RESID 79 (K): -3.359 -0.155 0.894 2.495 2.727 0.143 RESID 80 (N): 0.946 -0.055 -1.198 1.001 1.500 -0.600 RESID 81 (G): -0.462 ----- -1.987 0.622 ----- -0.114 RESID 82 (K): -0.248 0.516 -1.332 0.009 2.588 -0.581 RESID 83 (E): 11.338 0.183 1.832 -0.209 2.090 1.148 RESID 84 (V): 4.472 0.265 1.334 -0.592 -0.994 1.011 RESID 85 (A): 1.752 -0.102 -1.409 1.240 1.357 -0.097 RESID 86 (K): -0.386 0.422 0.077 0.149 2.232 -0.335 RESID 87 (V): 1.479 -0.093 0.010 1.056 -0.325 0.486 RESID 88 (V): 3.863 0.120 0.669 1.128 0.543 0.608 RESID 89 (G): -1.417 ----- ----- -1.875 ----- 0.232 RESID 90 (A): ----- 0.219 -1.214 -1.699 0.397 ----- RESID 91 (N): 2.536 0.216 ----- -0.187 0.581 -0.943 RESID 92 (P): ----- -0.384 ----- -0.952 ----- ----- RESID 93 (A): ----- -0.193 1.292 1.385 -0.003 ----- RESID 94 (A): 0.592 -0.140 1.175 1.378 0.790 -0.968 RESID 95 (I): 1.089 -0.487 -1.481 3.727 0.998 -0.508 RESID 96 (K): 0.153 -0.772 -1.494 1.370 0.896 0.384 RESID 97 (Q): -2.600 -0.217 -0.627 0.077 0.215 0.102 RESID 98 (A): 0.033 -0.208 -5.428 0.379 -0.232 -0.083 RESID 99 (I): 0.412 -0.911 -0.151 2.426 1.249 -0.923 RESID 100 (A): 0.007 -0.509 1.223 1.931 -0.875 0.425 RESID 101 (A): -4.191 0.013 -1.305 -0.123 0.281 -0.220 RESID 102 (N): -1.315 -0.032 -3.821 0.716 3.725 -0.879 DATA CS_STAT_INFO N RMS: 2.999 ppm Count: 91 Average Difference: -0.666 +/- 2.940 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 105 Average Difference: 0.044 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.510 ppm Count: 89 Average Difference: 0.607 +/- 1.391 ppm DATA CS_STAT_INFO CA RMS: 1.638 ppm Count: 100 Average Difference: -0.765 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 1.900 ppm Count: 96 Average Difference: -0.948 +/- 1.655 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 91 Average Difference: 0.054 +/- 0.612 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 122.581 3.401 RESID 2 (V): HA 4.054 4.054 4.491 -0.437 RESID 2 (V): CA 61.397 61.397 61.986 -0.589 RESID 2 (V): CB 32.844 32.844 32.940 -0.095 RESID 2 (V): H 8.576 8.576 8.335 0.241 RESID 3 (T): N 126.926 126.926 122.588 4.338 RESID 3 (T): HA 4.120 4.120 4.430 -0.310 RESID 3 (T): C 172.671 172.671 173.230 -0.559 RESID 3 (T): CA 64.010 64.010 63.196 0.814 RESID 3 (T): CB 70.030 70.030 69.843 0.187 RESID 3 (T): H 7.787 7.787 8.114 -0.327 RESID 4 (Q): N 128.743 128.743 123.540 5.203 RESID 4 (Q): HA 4.726 4.726 4.854 -0.128 RESID 4 (Q): C 176.254 176.254 175.032 1.222 RESID 4 (Q): CA 54.925 54.925 54.087 0.839 RESID 4 (Q): CB 30.039 30.039 30.259 -0.220 RESID 4 (Q): H 8.976 8.976 8.267 0.709 RESID 5 (F): N 127.295 127.295 123.308 3.987 RESID 5 (F): HA 4.793 4.793 4.292 0.501 RESID 5 (F): C 175.627 175.627 176.693 -1.066 RESID 5 (F): CA 59.080 59.080 57.108 1.972 RESID 5 (F): CB 41.083 41.083 40.187 0.896 RESID 5 (F): H 8.434 8.434 8.346 0.088 RESID 6 (K): N 120.464 120.464 115.496 4.968 RESID 6 (K): HA 4.623 4.623 4.491 0.132 RESID 6 (K): C 176.504 176.504 175.734 0.770 RESID 6 (K): CA 56.526 56.526 56.137 0.389 RESID 6 (K): CB 34.660 34.660 34.218 0.442 RESID 6 (K): H 9.821 9.821 8.466 1.355 RESID 7 (T): N 108.286 108.286 109.066 -0.780 RESID 7 (T): HA 4.738 4.738 4.708 0.030 RESID 7 (T): C 173.410 173.410 174.752 -1.342 RESID 7 (T): CA 59.287 59.287 59.373 -0.086 RESID 7 (T): CB 73.138 73.138 72.350 0.787 RESID 7 (T): H 7.467 7.467 7.437 0.030 RESID 8 (A): N 125.007 125.007 125.291 -0.284 RESID 8 (A): HA 3.705 3.705 4.156 -0.451 RESID 8 (A): C 178.859 178.859 179.442 -0.583 RESID 8 (A): CA 55.453 55.453 55.023 0.430 RESID 8 (A): CB 18.689 18.689 18.082 0.607 RESID 8 (A): H 9.038 9.038 8.949 0.089 RESID 9 (S): N 113.408 113.408 112.507 0.901 RESID 9 (S): HA 4.124 4.124 4.093 0.031 RESID 9 (S): C 176.575 176.575 176.483 0.092 RESID 9 (S): CA 61.528 61.528 61.157 0.371 RESID 9 (S): CB 62.703 62.703 62.310 0.393 RESID 9 (S): H 8.159 8.159 8.457 -0.298 RESID 10 (E): N 123.005 123.005 122.360 0.645 RESID 10 (E): HA 3.853 3.853 3.755 0.098 RESID 10 (E): C 178.294 178.294 178.091 0.203 RESID 10 (E): CA 59.266 59.266 58.396 0.870 RESID 10 (E): CB 31.536 31.536 28.732 2.804 RESID 10 (E): H 7.552 7.552 7.470 0.082 RESID 11 (F): N 121.633 121.633 119.859 1.774 RESID 11 (F): HA 2.864 2.864 3.736 -0.872 RESID 11 (F): C 176.786 176.786 176.827 -0.041 RESID 11 (F): CA 61.182 61.182 60.901 0.281 RESID 11 (F): CB 38.202 38.202 39.229 -1.027 RESID 11 (F): H 6.632 6.632 7.641 -1.009 RESID 12 (D): N 118.991 118.991 119.301 -0.310 RESID 12 (D): HA 3.841 3.841 3.845 -0.004 RESID 12 (D): C 178.286 178.286 178.507 -0.221 RESID 12 (D): CA 57.547 57.547 57.439 0.108 RESID 12 (D): CB 40.790 40.790 40.662 0.128 RESID 12 (D): H 7.687 7.687 8.380 -0.693 RESID 13 (S): N 112.966 112.966 114.770 -1.804 RESID 13 (S): HA 4.022 4.022 4.090 -0.068 RESID 13 (S): C 175.827 175.827 175.921 -0.094 RESID 13 (S): CA 61.410 61.410 60.999 0.411 RESID 13 (S): CB 63.499 63.499 62.706 0.793 RESID 13 (S): H 7.563 7.563 7.812 -0.249 RESID 14 (A): N 124.823 124.823 123.042 1.781 RESID 14 (A): HA 4.025 4.025 4.304 -0.279 RESID 14 (A): C 179.909 179.909 179.919 -0.010 RESID 14 (A): CA 54.710 54.710 54.416 0.294 RESID 14 (A): CB 19.286 19.286 18.974 0.312 RESID 14 (A): H 7.671 7.671 7.165 0.506 RESID 15 (I): N 108.002 108.002 114.922 -6.920 RESID 15 (I): HA 3.721 3.721 3.802 -0.081 RESID 15 (I): C 175.512 175.512 176.929 -1.417 RESID 15 (I): CA 64.058 64.058 63.955 0.103 RESID 15 (I): CB 38.277 38.277 37.040 1.237 RESID 15 (I): H 7.195 7.195 7.960 -0.765 RESID 16 (A): N 123.051 123.051 120.926 2.125 RESID 16 (A): HA 4.013 4.013 4.260 -0.247 RESID 16 (A): C 176.636 176.636 178.037 -1.401 RESID 16 (A): CA 52.318 52.318 52.478 -0.160 RESID 16 (A): CB 18.956 18.956 18.613 0.343 RESID 16 (A): H 6.623 6.623 7.434 -0.811 RESID 17 (Q): N 116.236 116.236 118.982 -2.746 RESID 17 (Q): HA 4.198 4.198 4.250 -0.052 RESID 17 (Q): C 174.965 174.965 175.241 -0.276 RESID 17 (Q): CA 56.422 56.422 55.193 1.229 RESID 17 (Q): CB 34.338 34.338 29.370 4.968 RESID 17 (Q): H 7.140 7.140 7.690 -0.550 RESID 18 (D): N 123.905 123.905 121.329 2.576 RESID 18 (D): HA 4.998 4.998 4.461 0.537 RESID 18 (D): C 174.817 174.817 175.157 -0.340 RESID 18 (D): CB 39.414 39.414 40.595 -1.181 RESID 18 (D): H 8.651 8.651 8.902 -0.251 RESID 19 (K): N 119.499 119.499 115.451 4.048 RESID 19 (K): HA 4.384 4.384 4.710 -0.326 RESID 19 (K): C 172.740 172.740 174.841 -2.101 RESID 19 (K): CA 55.163 55.163 54.033 1.130 RESID 19 (K): CB 34.721 34.721 34.955 -0.233 RESID 19 (K): H 7.950 7.950 7.393 0.557 RESID 20 (L): N 121.877 121.877 122.841 -0.964 RESID 20 (L): HA 4.972 4.972 4.358 0.614 RESID 20 (L): C 173.937 173.937 175.155 -1.218 RESID 20 (L): CA 57.132 57.132 54.876 2.256 RESID 20 (L): CB 42.012 42.012 40.888 1.125 RESID 20 (L): H 8.641 8.641 8.822 -0.181 RESID 21 (V): N 129.812 129.812 128.731 1.081 RESID 21 (V): HA 4.439 4.439 4.499 -0.060 RESID 21 (V): C 173.493 173.493 174.328 -0.835 RESID 21 (V): CA 62.510 62.510 61.446 1.064 RESID 21 (V): CB 34.732 34.732 33.284 1.448 RESID 21 (V): H 9.263 9.263 9.281 -0.018 RESID 22 (V): N 131.684 131.684 129.247 2.437 RESID 22 (V): HA 4.408 4.408 4.617 -0.209 RESID 22 (V): C 174.331 174.331 173.831 0.500 RESID 22 (V): CA 61.561 61.561 60.216 1.345 RESID 22 (V): CB 33.630 33.630 32.079 1.551 RESID 22 (V): H 9.006 9.006 8.649 0.357 RESID 23 (V): N 126.475 126.475 129.488 -3.013 RESID 23 (V): HA 4.422 4.422 4.652 -0.230 RESID 23 (V): C 174.342 174.342 174.127 0.215 RESID 23 (V): CA 61.672 61.672 60.933 0.739 RESID 23 (V): CB 34.042 34.042 34.507 -0.465 RESID 23 (V): H 9.551 9.551 8.595 0.956 RESID 24 (A): N 131.649 131.649 126.939 4.710 RESID 24 (A): HA 4.953 4.953 5.636 -0.683 RESID 24 (A): C 174.683 174.683 176.591 -1.908 RESID 24 (A): CA 51.712 51.712 49.473 2.239 RESID 24 (A): CB 20.149 20.149 22.602 -2.453 RESID 24 (A): H 8.991 8.991 7.959 1.032 RESID 25 (F): N 124.535 124.535 123.158 1.377 RESID 25 (F): HA 5.002 5.002 5.156 -0.154 RESID 25 (F): C 174.231 174.231 173.968 0.263 RESID 25 (F): CA 58.196 58.196 56.565 1.631 RESID 25 (F): CB 40.231 40.231 38.670 1.561 RESID 25 (F): H 9.231 9.231 8.769 0.462 RESID 26 (Y): N 121.986 121.986 122.819 -0.833 RESID 26 (Y): HA 5.112 5.112 4.662 0.450 RESID 26 (Y): C 170.727 170.727 173.860 -3.133 RESID 26 (Y): CA 55.240 55.240 56.391 -1.151 RESID 26 (Y): CB 43.023 43.023 43.993 -0.971 RESID 26 (Y): H 8.869 8.869 9.108 -0.239 RESID 27 (A): N 117.474 117.474 119.808 -2.334 RESID 27 (A): HA 4.329 4.329 4.476 -0.147 RESID 27 (A): C 178.755 178.755 176.212 2.543 RESID 27 (A): CA 50.966 50.966 51.020 -0.054 RESID 27 (A): CB 22.735 22.735 19.963 2.772 RESID 27 (A): H 6.235 6.235 7.854 -1.619 RESID 28 (T): N 119.624 119.624 112.675 6.949 RESID 28 (T): HA 3.907 3.907 4.152 -0.245 RESID 28 (T): C 174.360 174.360 174.594 -0.234 RESID 28 (T): CA 65.865 65.865 63.332 2.533 RESID 28 (T): CB 69.336 69.336 68.981 0.355 RESID 28 (T): H 10.381 10.381 8.600 1.781 RESID 29 (W): N 115.983 115.983 118.801 -2.818 RESID 29 (W): HA 4.590 4.590 4.908 -0.318 RESID 29 (W): CA 53.924 53.924 53.568 0.356 RESID 29 (W): CB 29.460 29.460 27.925 1.535 RESID 29 (W): H 6.472 6.472 6.725 -0.253 RESID 30 (C): HA 3.857 3.857 4.870 -1.013 RESID 30 (C): CA 58.536 58.536 57.661 0.875 RESID 30 (C): CB 37.005 37.005 29.732 7.273 RESID 31 (G): CA 48.989 48.989 47.511 1.478 RESID 32 (P): HA 4.398 4.398 4.360 0.038 RESID 32 (P): C 177.189 177.189 178.301 -1.112 RESID 32 (P): CA 65.366 65.366 64.194 1.172 RESID 32 (P): CB 32.289 32.289 31.240 1.049 RESID 33 (C): N 111.468 111.468 115.876 -4.408 RESID 33 (C): HA 4.223 4.223 4.319 -0.096 RESID 33 (C): CA 65.801 65.801 63.190 2.611 RESID 33 (C): CB 34.949 34.949 26.465 8.484 RESID 33 (C): H 7.991 7.991 8.149 -0.158 RESID 34 (K): HA 3.968 3.968 4.066 -0.098 RESID 34 (K): C 178.052 178.052 178.844 -0.792 RESID 34 (K): CA 59.661 59.661 58.818 0.843 RESID 34 (K): CB 32.513 32.513 32.127 0.386 RESID 35 (M): N 117.236 117.236 117.837 -0.601 RESID 35 (M): HA 4.194 4.194 4.154 0.040 RESID 35 (M): C 177.451 177.451 178.352 -0.901 RESID 35 (M): CA 57.938 57.938 58.769 -0.831 RESID 35 (M): CB 32.628 32.628 32.508 0.120 RESID 35 (M): H 7.326 7.326 7.619 -0.293 RESID 36 (I): N 113.758 113.758 119.159 -5.401 RESID 36 (I): HA 4.345 4.345 3.895 0.450 RESID 36 (I): C 176.183 176.183 176.640 -0.457 RESID 36 (I): CA 60.656 60.656 62.297 -1.641 RESID 36 (I): CB 39.657 39.657 37.497 2.160 RESID 36 (I): H 7.315 7.315 7.877 -0.562 RESID 37 (A): N 126.738 126.738 124.986 1.752 RESID 37 (A): HA 4.095 4.095 3.993 0.102 RESID 37 (A): CA 57.562 57.562 56.602 0.960 RESID 37 (A): CB 15.912 15.912 16.025 -0.113 RESID 37 (A): H 7.447 7.447 7.734 -0.287 RESID 38 (P): HA 4.270 4.270 4.263 0.006 RESID 38 (P): C 178.922 178.922 178.424 0.498 RESID 38 (P): CA 65.743 65.743 65.331 0.412 RESID 38 (P): CB 31.224 31.224 31.380 -0.156 RESID 39 (M): N 118.310 118.310 117.417 0.893 RESID 39 (M): HA 3.859 3.859 3.917 -0.058 RESID 39 (M): C 174.441 174.441 177.947 -3.506 RESID 39 (M): CA 58.390 58.390 57.102 1.288 RESID 39 (M): CB 31.394 31.394 31.242 0.152 RESID 39 (M): H 7.063 7.063 7.235 -0.172 RESID 40 (I): N 119.013 119.013 118.968 0.045 RESID 40 (I): HA 3.595 3.595 3.355 0.240 RESID 40 (I): C 177.267 177.267 178.132 -0.865 RESID 40 (I): CA 64.393 64.393 65.039 -0.646 RESID 40 (I): CB 36.259 36.259 37.349 -1.089 RESID 40 (I): H 7.752 7.752 8.581 -0.829 RESID 41 (E): N 119.530 119.530 121.405 -1.875 RESID 41 (E): HA 3.572 3.572 3.724 -0.152 RESID 41 (E): C 179.597 179.597 178.308 1.289 RESID 41 (E): CA 59.878 59.878 59.555 0.323 RESID 41 (E): CB 29.900 29.900 29.250 0.650 RESID 41 (E): H 7.442 7.442 7.731 -0.289 RESID 42 (K): N 122.053 122.053 118.938 3.115 RESID 42 (K): HA 3.932 3.932 4.258 -0.326 RESID 42 (K): C 179.390 179.390 179.199 0.191 RESID 42 (K): CA 59.532 59.532 58.943 0.589 RESID 42 (K): CB 31.281 31.281 32.179 -0.898 RESID 42 (K): H 7.428 7.428 7.469 -0.041 RESID 43 (F): N 120.250 120.250 117.679 2.571 RESID 43 (F): HA 4.639 4.639 4.272 0.367 RESID 43 (F): C 177.337 177.337 176.573 0.764 RESID 43 (F): CA 59.331 59.331 58.798 0.533 RESID 43 (F): CB 37.737 37.737 37.851 -0.114 RESID 43 (F): H 8.337 8.337 8.017 0.320 RESID 44 (S): N 117.203 117.203 111.810 5.393 RESID 44 (S): HA 2.967 2.967 2.713 0.254 RESID 44 (S): C 174.934 174.934 175.518 -0.584 RESID 44 (S): CA 61.159 61.159 59.363 1.796 RESID 44 (S): CB 62.353 62.353 61.783 0.570 RESID 44 (S): H 7.754 7.754 7.775 -0.021 RESID 45 (E): N 121.664 121.664 118.686 2.978 RESID 45 (E): HA 4.049 4.049 3.990 0.059 RESID 45 (E): C 177.360 177.360 176.361 0.999 RESID 45 (E): CA 57.739 57.739 57.857 -0.118 RESID 45 (E): CB 30.191 30.191 29.773 0.418 RESID 45 (E): H 6.884 6.884 7.372 -0.488 RESID 46 (Q): N 118.766 118.766 115.144 3.622 RESID 46 (Q): HA 3.948 3.948 4.298 -0.350 RESID 46 (Q): C 177.431 177.431 175.321 2.110 RESID 46 (Q): CA 58.372 58.372 54.764 3.608 RESID 46 (Q): CB 30.160 30.160 28.894 1.266 RESID 46 (Q): H 7.551 7.551 6.913 0.638 RESID 47 (Y): N 117.012 117.012 120.150 -3.138 RESID 47 (Y): HA 4.971 4.971 4.757 0.214 RESID 47 (Y): CA 56.523 56.523 54.353 2.170 RESID 47 (Y): CB 38.479 38.479 37.345 1.134 RESID 47 (Y): H 7.426 7.426 6.889 0.537 RESID 48 (P): HA 4.388 4.388 4.366 0.022 RESID 48 (P): C 176.927 176.927 177.213 -0.286 RESID 48 (P): CA 65.425 65.425 64.528 0.897 RESID 48 (P): CB 32.619 32.619 32.147 0.472 RESID 49 (Q): N 120.194 120.194 116.207 3.987 RESID 49 (Q): HA 4.369 4.369 4.357 0.012 RESID 49 (Q): C 174.438 174.438 174.979 -0.541 RESID 49 (Q): CA 56.832 56.832 55.256 1.576 RESID 49 (Q): CB 28.164 28.164 28.151 0.013 RESID 49 (Q): H 9.624 9.624 8.536 1.088 RESID 50 (A): N 128.180 128.180 122.524 5.656 RESID 50 (A): HA 5.048 5.048 4.407 0.641 RESID 50 (A): C 174.685 174.685 175.962 -1.277 RESID 50 (A): CA 50.518 50.518 50.452 0.066 RESID 50 (A): CB 22.754 22.754 20.942 1.812 RESID 50 (A): H 8.179 8.179 7.636 0.543 RESID 51 (D): N 121.032 121.032 122.950 -1.918 RESID 51 (D): HA 5.102 5.102 4.788 0.314 RESID 51 (D): C 174.171 174.171 174.529 -0.358 RESID 51 (D): CA 53.515 53.515 53.834 -0.319 RESID 51 (D): CB 44.782 44.782 43.152 1.630 RESID 51 (D): H 8.435 8.435 8.566 -0.131 RESID 52 (F): N 121.696 121.696 120.456 1.240 RESID 52 (F): HA 5.172 5.172 4.795 0.377 RESID 52 (F): C 174.110 174.110 173.282 0.828 RESID 52 (F): CA 57.189 57.189 55.005 2.184 RESID 52 (F): CB 42.291 42.291 39.134 3.157 RESID 52 (F): H 8.983 8.983 7.888 1.095 RESID 53 (Y): N 122.042 122.042 122.335 -0.293 RESID 53 (Y): HA 5.495 5.495 5.177 0.318 RESID 53 (Y): C 174.002 174.002 175.228 -1.226 RESID 53 (Y): CA 56.214 56.214 56.026 0.188 RESID 53 (Y): CB 46.407 46.407 41.666 4.741 RESID 53 (Y): H 9.362 9.362 8.630 0.732 RESID 54 (K): N 116.808 116.808 122.353 -5.545 RESID 54 (K): HA 5.505 5.505 4.534 0.971 RESID 54 (K): C 172.792 172.792 175.067 -2.275 RESID 54 (K): CA 53.943 53.943 55.178 -1.236 RESID 54 (K): CB 36.950 36.950 34.859 2.091 RESID 54 (K): H 8.463 8.463 8.911 -0.448 RESID 55 (L): N 123.826 123.826 123.767 0.059 RESID 55 (L): HA 4.472 4.472 4.685 -0.213 RESID 55 (L): C 171.652 171.652 175.542 -3.890 RESID 55 (L): CA 55.906 55.906 53.473 2.433 RESID 55 (L): CB 46.528 46.528 44.393 2.135 RESID 55 (L): H 8.688 8.688 9.061 -0.373 RESID 56 (D): N 127.169 127.169 119.594 7.575 RESID 56 (D): HA 4.130 4.130 5.038 -0.908 RESID 56 (D): C 177.692 177.692 177.166 0.526 RESID 56 (D): CA 54.074 54.074 52.980 1.093 RESID 56 (D): CB 41.388 41.388 41.515 -0.127 RESID 56 (D): H 8.595 8.595 8.881 -0.286 RESID 57 (V): N 123.562 123.562 124.394 -0.832 RESID 57 (V): HA 3.491 3.491 3.818 -0.327 RESID 57 (V): C 175.413 175.413 175.667 -0.254 RESID 57 (V): CA 65.095 65.095 64.994 0.101 RESID 57 (V): CB 31.658 31.658 32.212 -0.554 RESID 57 (V): H 8.712 8.712 9.031 -0.319 RESID 58 (D): N 120.070 120.070 118.153 1.917 RESID 58 (D): HA 4.827 4.827 4.565 0.262 RESID 58 (D): C 177.131 177.131 178.002 -0.871 RESID 58 (D): CA 57.693 57.693 56.967 0.726 RESID 58 (D): CB 40.827 40.827 41.314 -0.487 RESID 58 (D): H 8.670 8.670 8.417 0.253 RESID 59 (E): N 120.889 120.889 117.683 3.206 RESID 59 (E): HA 4.358 4.358 4.461 -0.103 RESID 59 (E): C 176.606 176.606 177.751 -1.145 RESID 59 (E): CA 57.881 57.881 57.072 0.809 RESID 59 (E): CB 32.138 32.138 31.006 1.132 RESID 59 (E): H 7.616 7.616 8.124 -0.508 RESID 60 (L): N 122.457 122.457 120.710 1.747 RESID 60 (L): HA 4.916 4.916 4.708 0.208 RESID 60 (L): C 176.538 176.538 177.515 -0.977 RESID 60 (L): CA 52.864 52.864 53.132 -0.268 RESID 60 (L): CB 42.270 42.270 39.556 2.714 RESID 60 (L): H 7.690 7.690 8.285 -0.595 RESID 61 (G): N 112.065 112.065 109.167 2.898 RESID 61 (G): C 175.917 175.917 175.523 0.394 RESID 61 (G): CA 48.760 48.760 46.934 1.826 RESID 61 (G): H 8.267 8.267 7.657 0.610 RESID 62 (D): N 120.904 120.904 120.702 0.202 RESID 62 (D): HA 4.302 4.302 4.326 -0.024 RESID 62 (D): C 178.355 178.355 178.290 0.065 RESID 62 (D): CA 57.045 57.045 56.831 0.214 RESID 62 (D): CB 39.646 39.646 39.965 -0.319 RESID 62 (D): H 9.155 9.155 8.361 0.794 RESID 63 (V): N 121.465 121.465 120.545 0.920 RESID 63 (V): HA 3.310 3.310 3.639 -0.330 RESID 63 (V): C 178.724 178.724 177.467 1.257 RESID 63 (V): CA 65.878 65.878 65.420 0.458 RESID 63 (V): CB 31.718 31.718 31.540 0.178 RESID 63 (V): H 7.263 7.263 7.606 -0.343 RESID 64 (A): N 123.341 123.341 120.631 2.710 RESID 64 (A): HA 3.774 3.774 2.991 0.783 RESID 64 (A): C 177.984 177.984 179.508 -1.524 RESID 64 (A): CA 56.326 56.326 54.667 1.659 RESID 64 (A): CB 18.296 18.296 17.596 0.700 RESID 64 (A): H 7.248 7.248 7.409 -0.161 RESID 65 (Q): N 118.749 118.749 116.891 1.858 RESID 65 (Q): HA 4.013 4.013 4.062 -0.049 RESID 65 (Q): CA 59.524 59.524 58.078 1.446 RESID 65 (Q): CB 28.802 28.802 28.162 0.640 RESID 65 (Q): H 8.276 8.276 7.785 0.491 RESID 66 (K): N 120.950 120.950 120.497 0.453 RESID 66 (K): HA 4.033 4.033 4.085 -0.052 RESID 66 (K): C 176.439 176.439 178.018 -1.579 RESID 66 (K): CA 59.276 59.276 58.879 0.397 RESID 66 (K): CB 32.706 32.706 32.239 0.467 RESID 66 (K): H 7.984 7.984 7.765 0.219 RESID 67 (N): N 115.512 115.512 115.174 0.338 RESID 67 (N): HA 4.698 4.698 5.054 -0.356 RESID 67 (N): C 171.075 171.075 173.835 -2.760 RESID 67 (N): CA 54.555 54.555 53.273 1.282 RESID 67 (N): CB 40.572 40.572 38.964 1.608 RESID 67 (N): H 7.052 7.052 7.564 -0.512 RESID 68 (E): N 115.540 115.540 115.957 -0.417 RESID 68 (E): HA 3.724 3.724 3.862 -0.138 RESID 68 (E): C 175.135 175.135 174.920 0.215 RESID 68 (E): CA 57.472 57.472 57.236 0.236 RESID 68 (E): CB 27.320 27.320 27.333 -0.013 RESID 68 (E): H 7.708 7.708 7.768 -0.060 RESID 69 (V): N 121.037 121.037 119.788 1.249 RESID 69 (V): HA 3.891 3.891 4.169 -0.278 RESID 69 (V): C 174.845 174.845 175.800 -0.955 RESID 69 (V): CA 63.315 63.315 62.464 0.851 RESID 69 (V): CB 31.259 31.259 32.075 -0.816 RESID 69 (V): H 7.786 7.786 8.265 -0.479 RESID 70 (S): N 123.071 123.071 122.525 0.546 RESID 70 (S): HA 4.453 4.453 4.521 -0.068 RESID 70 (S): C 172.450 172.450 173.857 -1.407 RESID 70 (S): CA 58.194 58.194 58.332 -0.138 RESID 70 (S): CB 65.148 65.148 64.046 1.102 RESID 70 (S): H 8.556 8.556 8.695 -0.139 RESID 71 (A): N 127.000 127.000 125.931 1.069 RESID 71 (A): HA 4.554 4.554 4.681 -0.127 RESID 71 (A): C 175.018 175.018 175.386 -0.368 RESID 71 (A): CA 51.898 51.898 51.732 0.166 RESID 71 (A): CB 21.560 21.560 21.088 0.472 RESID 71 (A): H 7.884 7.884 7.822 0.062 RESID 72 (M): N 120.240 120.240 121.692 -1.452 RESID 72 (M): HA 4.827 4.827 5.363 -0.536 RESID 72 (M): CA 57.888 57.888 51.846 6.042 RESID 72 (M): CB 36.102 36.102 32.749 3.353 RESID 72 (M): H 8.664 8.664 8.406 0.258 RESID 73 (P): HA 4.988 4.988 4.972 0.016 RESID 73 (P): C 175.162 175.162 176.496 -1.334 RESID 73 (P): CA 64.042 64.042 61.800 2.242 RESID 73 (P): CB 35.151 35.151 32.244 2.907 RESID 74 (T): N 114.942 114.942 115.102 -0.160 RESID 74 (T): HA 4.995 4.995 4.617 0.378 RESID 74 (T): C 170.891 170.891 173.147 -2.256 RESID 74 (T): CA 63.926 63.926 62.163 1.763 RESID 74 (T): CB 73.856 73.856 71.919 1.937 RESID 74 (T): H 7.490 7.490 8.187 -0.697 RESID 75 (L): N 132.149 132.149 128.147 4.002 RESID 75 (L): HA 5.493 5.493 5.051 0.442 RESID 75 (L): C 174.331 174.331 174.731 -0.400 RESID 75 (L): CA 53.852 53.852 54.129 -0.277 RESID 75 (L): CB 45.160 45.160 43.145 2.015 RESID 75 (L): H 9.427 9.427 8.838 0.589 RESID 76 (L): N 124.814 124.814 125.145 -0.331 RESID 76 (L): HA 4.932 4.932 4.649 0.283 RESID 76 (L): C 173.732 173.732 175.489 -1.757 RESID 76 (L): CA 54.032 54.032 53.647 0.385 RESID 76 (L): CB 46.726 46.726 43.390 3.336 RESID 76 (L): H 9.240 9.240 9.142 0.098 RESID 77 (L): N 123.770 123.770 121.377 2.393 RESID 77 (L): HA 5.251 5.251 5.039 0.212 RESID 77 (L): C 174.442 174.442 176.249 -1.807 RESID 77 (L): CA 55.087 55.087 54.053 1.034 RESID 77 (L): CB 43.250 43.250 42.055 1.195 RESID 77 (L): H 8.175 8.175 7.776 0.399 RESID 78 (F): N 122.975 122.975 124.422 -1.447 RESID 78 (F): HA 5.397 5.397 4.888 0.509 RESID 78 (F): C 173.920 173.920 174.840 -0.920 RESID 78 (F): CA 56.867 56.867 57.371 -0.504 RESID 78 (F): CB 44.858 44.858 42.622 2.236 RESID 78 (F): H 9.742 9.742 9.586 0.156 RESID 79 (K): N 118.164 118.164 120.966 -2.802 RESID 79 (K): HA 4.817 4.817 5.073 -0.256 RESID 79 (K): C 177.194 177.194 176.121 1.073 RESID 79 (K): CA 57.980 57.980 55.576 2.404 RESID 79 (K): CB 37.031 37.031 35.880 1.151 RESID 79 (K): H 8.745 8.745 8.667 0.078 RESID 80 (N): N 126.660 126.660 122.606 4.054 RESID 80 (N): HA 4.291 4.291 4.372 -0.081 RESID 80 (N): C 174.868 174.868 176.216 -1.348 RESID 80 (N): CA 54.925 54.925 54.025 0.900 RESID 80 (N): CB 38.055 38.055 36.756 1.299 RESID 80 (N): H 8.893 8.893 9.564 -0.671 RESID 81 (G): N 103.991 103.991 105.503 -1.512 RESID 81 (G): C 172.724 172.724 174.624 -1.900 RESID 81 (G): CA 46.145 46.145 45.519 0.626 RESID 81 (G): H 8.639 8.639 8.804 -0.165 RESID 82 (K): N 120.266 120.266 119.176 1.090 RESID 82 (K): HA 4.937 4.937 4.442 0.495 RESID 82 (K): C 174.364 174.364 176.104 -1.740 RESID 82 (K): CA 55.602 55.602 55.794 -0.192 RESID 82 (K): CB 35.830 35.830 33.546 2.284 RESID 82 (K): H 7.576 7.576 8.176 -0.600 RESID 83 (E): N 126.445 126.445 116.884 9.561 RESID 83 (E): HA 3.867 3.867 3.986 -0.119 RESID 83 (E): C 176.728 176.728 174.190 2.538 RESID 83 (E): CA 57.345 57.345 57.697 -0.352 RESID 83 (E): CB 30.927 30.927 29.140 1.787 RESID 83 (E): H 8.819 8.819 7.804 1.015 RESID 84 (V): N 123.147 123.147 120.081 3.066 RESID 84 (V): HA 4.417 4.417 4.118 0.299 RESID 84 (V): C 175.128 175.128 173.757 1.371 RESID 84 (V): CA 61.453 61.453 62.541 -1.088 RESID 84 (V): CB 33.692 33.692 35.114 -1.422 RESID 84 (V): H 9.258 9.258 8.053 1.205 RESID 85 (A): N 122.281 122.281 120.767 1.514 RESID 85 (A): HA 4.414 4.414 4.522 -0.108 RESID 85 (A): C 173.291 173.291 174.911 -1.620 RESID 85 (A): CA 53.133 53.133 51.355 1.778 RESID 85 (A): CB 22.544 22.544 21.066 1.478 RESID 85 (A): H 7.573 7.573 7.687 -0.114 RESID 86 (K): N 120.704 120.704 121.316 -0.612 RESID 86 (K): HA 4.933 4.933 4.375 0.558 RESID 86 (K): C 174.506 174.506 174.261 0.245 RESID 86 (K): CA 55.860 55.860 55.766 0.094 RESID 86 (K): CB 35.979 35.979 33.387 2.592 RESID 86 (K): H 8.014 8.014 8.357 -0.343 RESID 87 (V): N 126.817 126.817 125.930 0.887 RESID 87 (V): HA 4.276 4.276 4.425 -0.149 RESID 87 (V): C 174.002 174.002 173.675 0.327 RESID 87 (V): CA 62.070 62.070 61.032 1.038 RESID 87 (V): CB 34.958 34.958 35.528 -0.570 RESID 87 (V): H 9.186 9.186 8.683 0.503 RESID 88 (V): N 129.683 129.683 124.927 4.756 RESID 88 (V): HA 4.446 4.446 4.487 -0.041 RESID 88 (V): C 175.594 175.594 174.571 1.023 RESID 88 (V): CA 62.462 62.462 61.507 0.955 RESID 88 (V): CB 33.275 33.275 32.898 0.377 RESID 88 (V): H 9.026 9.026 8.439 0.587 RESID 89 (G): N 114.918 114.918 116.204 -1.286 RESID 89 (G): CA 44.014 44.014 45.921 -1.907 RESID 89 (G): H 8.298 8.298 7.924 0.374 RESID 90 (A): HA 4.227 4.227 3.879 0.348 RESID 90 (A): C 174.279 174.279 175.865 -1.586 RESID 90 (A): CA 50.915 50.915 52.948 -2.033 RESID 90 (A): CB 18.480 18.480 17.742 0.738 RESID 91 (N): N 121.022 121.022 119.547 1.475 RESID 91 (N): HA 5.114 5.114 5.114 -0.000 RESID 91 (N): CA 50.500 50.500 50.437 0.063 RESID 91 (N): CB 39.514 39.514 38.707 0.807 RESID 91 (N): H 7.360 7.360 8.324 -0.964 RESID 92 (P): HA 4.116 4.116 4.414 -0.298 RESID 92 (P): CA 63.392 63.392 64.350 -0.958 RESID 93 (A): HA 4.074 4.074 4.386 -0.312 RESID 93 (A): C 179.673 179.673 179.092 0.581 RESID 93 (A): CA 55.353 55.353 53.825 1.528 RESID 93 (A): CB 18.455 18.455 18.441 0.014 RESID 94 (A): N 121.514 121.514 121.178 0.336 RESID 94 (A): HA 4.064 4.064 4.170 -0.106 RESID 94 (A): C 180.373 180.373 179.111 1.262 RESID 94 (A): CA 55.418 55.418 54.096 1.323 RESID 94 (A): CB 19.268 19.268 18.276 0.992 RESID 94 (A): H 7.228 7.228 8.155 -0.927 RESID 95 (I): N 120.330 120.330 118.815 1.515 RESID 95 (I): HA 3.358 3.358 3.787 -0.429 RESID 95 (I): C 175.639 175.639 177.069 -1.430 RESID 95 (I): CA 66.564 66.564 62.849 3.715 RESID 95 (I): CB 38.854 38.854 38.080 0.774 RESID 95 (I): H 7.738 7.738 7.763 -0.025 RESID 96 (K): N 119.846 119.846 119.179 0.667 RESID 96 (K): HA 3.144 3.144 3.995 -0.851 RESID 96 (K): C 177.288 177.288 179.048 -1.760 RESID 96 (K): CA 60.420 60.420 59.137 1.283 RESID 96 (K): CB 32.612 32.612 31.511 1.101 RESID 96 (K): H 8.087 8.087 7.753 0.334 RESID 97 (Q): N 116.484 116.484 119.303 -2.819 RESID 97 (Q): HA 3.848 3.848 4.047 -0.199 RESID 97 (Q): C 177.461 177.461 178.182 -0.721 RESID 97 (Q): CA 59.069 59.069 59.052 0.017 RESID 97 (Q): CB 28.799 28.799 28.402 0.397 RESID 97 (Q): H 7.700 7.700 7.668 0.032 RESID 98 (A): N 121.852 121.852 121.125 0.727 RESID 98 (A): HA 3.921 3.921 4.116 -0.195 RESID 98 (A): C 174.452 174.452 179.838 -5.386 RESID 98 (A): CA 55.207 55.207 54.696 0.511 RESID 98 (A): CB 18.356 18.356 18.596 -0.240 RESID 98 (A): H 7.456 7.456 7.608 -0.152 RESID 99 (I): N 118.810 118.810 118.825 -0.015 RESID 99 (I): HA 3.037 3.037 3.825 -0.788 RESID 99 (I): C 176.476 176.476 177.209 -0.733 RESID 99 (I): CA 65.925 65.925 62.852 3.073 RESID 99 (I): CB 38.622 38.622 37.380 1.242 RESID 99 (I): H 7.692 7.692 8.390 -0.698 RESID 100 (A): N 120.478 120.478 121.550 -1.072 RESID 100 (A): HA 3.713 3.713 4.189 -0.476 RESID 100 (A): C 179.910 179.910 178.330 1.580 RESID 100 (A): CA 55.491 55.491 53.398 2.094 RESID 100 (A): CB 18.656 18.656 19.387 -0.731 RESID 100 (A): H 8.164 8.164 8.255 -0.091 RESID 101 (A): N 116.616 116.616 120.883 -4.267 RESID 101 (A): HA 4.084 4.084 4.095 -0.011 RESID 101 (A): C 177.705 177.705 178.842 -1.137 RESID 101 (A): CA 54.113 54.113 54.094 0.019 RESID 101 (A): CB 19.576 19.576 19.358 0.218 RESID 101 (A): H 7.649 7.649 7.861 -0.212 RESID 102 (N): N 114.293 114.293 116.399 -2.106 RESID 102 (N): HA 4.753 4.753 4.633 0.120 RESID 102 (N): C 172.210 172.210 176.546 -4.336 RESID 102 (N): CA 54.809 54.809 53.505 1.304 RESID 102 (N): CB 43.388 43.388 39.437 3.951 RESID 102 (N): H 7.110 7.110 7.935 -0.825 N HA C CA CB H RESID 3 (T): 4.338 -0.310 -0.559 0.814 0.187 -0.327 RESID 4 (Q): 5.203 -0.128 1.222 0.839 -0.220 0.709 RESID 5 (F): 3.987 0.501 -1.066 1.972 0.896 0.088 RESID 6 (K): 4.968 0.132 0.770 0.389 0.442 1.355 RESID 7 (T): -0.780 0.030 -1.342 -0.086 0.787 0.030 RESID 8 (A): -0.284 -0.451 -0.583 0.430 0.607 0.089 RESID 9 (S): 0.901 0.031 0.092 0.371 0.393 -0.298 RESID 10 (E): 0.645 0.098 0.203 0.870 2.804 0.082 RESID 11 (F): 1.774 -0.872 -0.041 0.281 -1.027 -1.009 RESID 12 (D): -0.310 -0.004 -0.221 0.108 0.128 -0.693 RESID 13 (S): -1.804 -0.068 -0.094 0.411 0.793 -0.249 RESID 14 (A): 1.781 -0.279 -0.010 0.294 0.312 0.506 RESID 15 (I): -6.920 -0.081 -1.417 0.103 1.237 -0.765 RESID 16 (A): 2.125 -0.247 -1.401 -0.160 0.343 -0.811 RESID 17 (Q): -2.746 -0.052 -0.276 1.229 4.968 -0.550 RESID 18 (D): 2.576 0.537 -0.340 ----- -1.181 -0.251 RESID 19 (K): 4.048 -0.326 -2.101 1.130 -0.233 0.557 RESID 20 (L): -0.964 0.614 -1.218 2.256 1.125 -0.181 RESID 21 (V): 1.081 -0.060 -0.835 1.064 1.448 -0.018 RESID 22 (V): 2.437 -0.209 0.500 1.345 1.551 0.357 RESID 23 (V): -3.013 -0.230 0.215 0.739 -0.465 0.956 RESID 24 (A): 4.710 -0.683 -1.908 2.239 -2.453 1.032 RESID 25 (F): 1.377 -0.154 0.263 1.631 1.561 0.462 RESID 26 (Y): -0.833 0.450 -3.133 -1.151 -0.971 -0.239 RESID 27 (A): -2.334 -0.147 2.543 -0.054 2.772 -1.619 RESID 28 (T): 6.949 -0.245 -0.234 2.533 0.355 1.781 RESID 29 (W): -2.818 -0.318 ----- 0.356 1.535 -0.253 RESID 30 (C): ----- -1.013 ----- 0.875 7.273 ----- RESID 31 (G): ----- ----- ----- 1.478 ----- ----- RESID 32 (P): ----- 0.038 -1.112 1.172 1.049 ----- RESID 33 (C): -4.408 -0.096 ----- 2.611 8.484 -0.158 RESID 34 (K): ----- -0.098 -0.792 0.843 0.386 ----- RESID 35 (M): -0.601 0.040 -0.901 -0.831 0.120 -0.293 RESID 36 (I): -5.401 0.450 -0.457 -1.641 2.160 -0.562 RESID 37 (A): 1.752 0.102 ----- 0.960 -0.113 -0.287 RESID 38 (P): ----- 0.006 0.498 0.412 -0.156 ----- RESID 39 (M): 0.893 -0.058 -3.506 1.288 0.152 -0.172 RESID 40 (I): 0.045 0.240 -0.865 -0.646 -1.089 -0.829 RESID 41 (E): -1.875 -0.152 1.289 0.323 0.650 -0.289 RESID 42 (K): 3.115 -0.326 0.191 0.589 -0.898 -0.041 RESID 43 (F): 2.571 0.367 0.764 0.533 -0.114 0.320 RESID 44 (S): 5.393 0.254 -0.584 1.796 0.570 -0.021 RESID 45 (E): 2.978 0.059 0.999 -0.118 0.418 -0.488 RESID 46 (Q): 3.622 -0.350 2.110 3.608 1.266 0.638 RESID 47 (Y): -3.138 0.214 ----- 2.170 1.134 0.537 RESID 48 (P): ----- 0.022 -0.286 0.897 0.472 ----- RESID 49 (Q): 3.987 0.012 -0.541 1.576 0.013 1.088 RESID 50 (A): 5.656 0.641 -1.277 0.066 1.812 0.543 RESID 51 (D): -1.918 0.314 -0.358 -0.319 1.630 -0.131 RESID 52 (F): 1.240 0.377 0.828 2.184 3.157 1.095 RESID 53 (Y): -0.293 0.318 -1.226 0.188 4.741 0.732 RESID 54 (K): -5.545 0.971 -2.275 -1.236 2.091 -0.448 RESID 55 (L): 0.059 -0.213 -3.890 2.433 2.135 -0.373 RESID 56 (D): 7.575 -0.908 0.526 1.093 -0.127 -0.286 RESID 57 (V): -0.832 -0.327 -0.254 0.101 -0.554 -0.319 RESID 58 (D): 1.917 0.262 -0.871 0.726 -0.487 0.253 RESID 59 (E): 3.206 -0.103 -1.145 0.809 1.132 -0.508 RESID 60 (L): 1.747 0.208 -0.977 -0.268 2.714 -0.595 RESID 61 (G): 2.898 ----- 0.394 1.826 ----- 0.610 RESID 62 (D): 0.202 -0.024 0.065 0.214 -0.319 0.794 RESID 63 (V): 0.920 -0.330 1.257 0.458 0.178 -0.343 RESID 64 (A): 2.710 0.783 -1.524 1.659 0.700 -0.161 RESID 65 (Q): 1.858 -0.049 ----- 1.446 0.640 0.491 RESID 66 (K): 0.453 -0.052 -1.579 0.397 0.467 0.219 RESID 67 (N): 0.338 -0.356 -2.760 1.282 1.608 -0.512 RESID 68 (E): -0.417 -0.138 0.215 0.236 -0.013 -0.060 RESID 69 (V): 1.249 -0.278 -0.955 0.851 -0.816 -0.479 RESID 70 (S): 0.546 -0.068 -1.407 -0.138 1.102 -0.139 RESID 71 (A): 1.069 -0.127 -0.368 0.166 0.472 0.062 RESID 72 (M): -1.452 -0.536 ----- 6.042 3.353 0.258 RESID 73 (P): ----- 0.016 -1.334 2.242 2.907 ----- RESID 74 (T): -0.160 0.378 -2.256 1.763 1.937 -0.697 RESID 75 (L): 4.002 0.442 -0.400 -0.277 2.015 0.589 RESID 76 (L): -0.331 0.283 -1.757 0.385 3.336 0.098 RESID 77 (L): 2.393 0.212 -1.807 1.034 1.195 0.399 RESID 78 (F): -1.447 0.509 -0.920 -0.504 2.236 0.156 RESID 79 (K): -2.802 -0.256 1.073 2.404 1.151 0.078 RESID 80 (N): 4.054 -0.081 -1.348 0.900 1.299 -0.671 RESID 81 (G): -1.512 ----- -1.900 0.626 ----- -0.165 RESID 82 (K): 1.090 0.495 -1.740 -0.192 2.284 -0.600 RESID 83 (E): 9.561 -0.119 2.538 -0.352 1.787 1.015 RESID 84 (V): 3.066 0.299 1.371 -1.088 -1.422 1.205 RESID 85 (A): 1.514 -0.108 -1.620 1.778 1.478 -0.114 RESID 86 (K): -0.612 0.558 0.245 0.094 2.592 -0.343 RESID 87 (V): 0.887 -0.149 0.327 1.038 -0.570 0.503 RESID 88 (V): 4.756 -0.041 1.023 0.955 0.377 0.587 RESID 89 (G): -1.286 ----- ----- -1.907 ----- 0.374 RESID 90 (A): ----- 0.348 -1.586 -2.033 0.738 ----- RESID 91 (N): 1.475 -0.000 ----- 0.063 0.807 -0.964 RESID 92 (P): ----- -0.298 ----- -0.958 ----- ----- RESID 93 (A): ----- -0.312 0.581 1.528 0.014 ----- RESID 94 (A): 0.336 -0.106 1.262 1.323 0.992 -0.927 RESID 95 (I): 1.515 -0.429 -1.430 3.715 0.774 -0.025 RESID 96 (K): 0.667 -0.851 -1.760 1.283 1.101 0.334 RESID 97 (Q): -2.819 -0.199 -0.721 0.017 0.397 0.032 RESID 98 (A): 0.727 -0.195 -5.386 0.511 -0.240 -0.152 RESID 99 (I): -0.015 -0.788 -0.733 3.073 1.242 -0.698 RESID 100 (A): -1.072 -0.476 1.580 2.094 -0.731 -0.091 RESID 101 (A): -4.267 -0.011 -1.137 0.019 0.218 -0.212 RESID 102 (N): -2.106 0.120 -4.336 1.304 3.951 -0.825 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 91 Average Difference: -0.871 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 105 Average Difference: 0.019 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.516 ppm Count: 89 Average Difference: 0.606 +/- 1.398 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 100 Average Difference: -0.783 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.921 ppm Count: 96 Average Difference: -1.009 +/- 1.644 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 91 Average Difference: -0.000 +/- 0.594 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 121.782 4.200 RESID 2 (V): HA 4.054 4.054 4.686 -0.632 RESID 2 (V): CA 61.397 61.397 60.444 0.953 RESID 2 (V): CB 32.844 32.844 34.225 -1.381 RESID 2 (V): H 8.576 8.576 8.099 0.477 RESID 3 (T): N 126.926 126.926 120.023 6.903 RESID 3 (T): HA 4.120 4.120 4.521 -0.401 RESID 3 (T): C 172.671 172.671 173.489 -0.818 RESID 3 (T): CA 64.010 64.010 62.158 1.852 RESID 3 (T): CB 70.030 70.030 70.214 -0.184 RESID 3 (T): H 7.787 7.787 8.125 -0.338 RESID 4 (Q): N 128.743 128.743 122.535 6.208 RESID 4 (Q): HA 4.726 4.726 4.853 -0.127 RESID 4 (Q): C 176.254 176.254 175.035 1.219 RESID 4 (Q): CA 54.925 54.925 54.269 0.656 RESID 4 (Q): CB 30.039 30.039 30.046 -0.007 RESID 4 (Q): H 8.976 8.976 8.223 0.753 RESID 5 (F): N 127.295 127.295 122.873 4.422 RESID 5 (F): HA 4.793 4.793 4.593 0.200 RESID 5 (F): C 175.627 175.627 177.023 -1.396 RESID 5 (F): CA 59.080 59.080 56.346 2.733 RESID 5 (F): CB 41.083 41.083 40.109 0.974 RESID 5 (F): H 8.434 8.434 8.281 0.153 RESID 6 (K): N 120.464 120.464 119.897 0.567 RESID 6 (K): HA 4.623 4.623 4.389 0.234 RESID 6 (K): C 176.504 176.504 175.855 0.649 RESID 6 (K): CA 56.526 56.526 56.572 -0.046 RESID 6 (K): CB 34.660 34.660 33.110 1.550 RESID 6 (K): H 9.821 9.821 8.636 1.185 RESID 7 (T): N 108.286 108.286 109.260 -0.974 RESID 7 (T): HA 4.738 4.738 4.611 0.127 RESID 7 (T): C 173.410 173.410 174.785 -1.375 RESID 7 (T): CA 59.287 59.287 60.115 -0.828 RESID 7 (T): CB 73.138 73.138 72.093 1.045 RESID 7 (T): H 7.467 7.467 7.448 0.019 RESID 8 (A): N 125.007 125.007 126.050 -1.043 RESID 8 (A): HA 3.705 3.705 4.124 -0.419 RESID 8 (A): C 178.859 178.859 179.954 -1.095 RESID 8 (A): CA 55.453 55.453 55.256 0.197 RESID 8 (A): CB 18.689 18.689 18.510 0.179 RESID 8 (A): H 9.038 9.038 8.842 0.196 RESID 9 (S): N 113.408 113.408 113.156 0.252 RESID 9 (S): HA 4.124 4.124 4.149 -0.025 RESID 9 (S): C 176.575 176.575 176.939 -0.364 RESID 9 (S): CA 61.528 61.528 61.316 0.213 RESID 9 (S): CB 62.703 62.703 62.709 -0.006 RESID 9 (S): H 8.159 8.159 8.448 -0.289 RESID 10 (E): N 123.005 123.005 121.432 1.573 RESID 10 (E): HA 3.853 3.853 3.659 0.194 RESID 10 (E): C 178.294 178.294 178.132 0.162 RESID 10 (E): CA 59.266 59.266 58.870 0.396 RESID 10 (E): CB 31.536 31.536 28.907 2.629 RESID 10 (E): H 7.552 7.552 7.634 -0.082 RESID 11 (F): N 121.633 121.633 119.472 2.161 RESID 11 (F): HA 2.864 2.864 3.599 -0.735 RESID 11 (F): C 176.786 176.786 176.829 -0.043 RESID 11 (F): CA 61.182 61.182 60.711 0.471 RESID 11 (F): CB 38.202 38.202 39.147 -0.945 RESID 11 (F): H 6.632 6.632 7.522 -0.890 RESID 12 (D): N 118.991 118.991 119.426 -0.435 RESID 12 (D): HA 3.841 3.841 3.788 0.053 RESID 12 (D): C 178.286 178.286 178.329 -0.043 RESID 12 (D): CA 57.547 57.547 57.438 0.109 RESID 12 (D): CB 40.790 40.790 40.535 0.256 RESID 12 (D): H 7.687 7.687 8.511 -0.824 RESID 13 (S): N 112.966 112.966 115.037 -2.071 RESID 13 (S): HA 4.022 4.022 4.034 -0.012 RESID 13 (S): C 175.827 175.827 175.431 0.396 RESID 13 (S): CA 61.410 61.410 61.289 0.121 RESID 13 (S): CB 63.499 63.499 63.001 0.498 RESID 13 (S): H 7.563 7.563 8.037 -0.474 RESID 14 (A): N 124.823 124.823 122.549 2.274 RESID 14 (A): HA 4.025 4.025 4.383 -0.358 RESID 14 (A): C 179.909 179.909 179.649 0.260 RESID 14 (A): CA 54.710 54.710 54.059 0.651 RESID 14 (A): CB 19.286 19.286 19.105 0.181 RESID 14 (A): H 7.671 7.671 6.997 0.674 RESID 15 (I): N 108.002 108.002 114.548 -6.546 RESID 15 (I): HA 3.721 3.721 3.763 -0.042 RESID 15 (I): C 175.512 175.512 176.759 -1.247 RESID 15 (I): CA 64.058 64.058 63.817 0.241 RESID 15 (I): CB 38.277 38.277 36.934 1.343 RESID 15 (I): H 7.195 7.195 7.979 -0.784 RESID 16 (A): N 123.051 123.051 121.102 1.949 RESID 16 (A): HA 4.013 4.013 4.315 -0.302 RESID 16 (A): C 176.636 176.636 177.973 -1.337 RESID 16 (A): CA 52.318 52.318 51.917 0.401 RESID 16 (A): CB 18.956 18.956 18.798 0.158 RESID 16 (A): H 6.623 6.623 7.392 -0.769 RESID 17 (Q): N 116.236 116.236 119.042 -2.806 RESID 17 (Q): HA 4.198 4.198 4.229 -0.031 RESID 17 (Q): C 174.965 174.965 175.183 -0.218 RESID 17 (Q): CA 56.422 56.422 55.101 1.321 RESID 17 (Q): CB 34.338 34.338 29.337 5.001 RESID 17 (Q): H 7.140 7.140 7.624 -0.484 RESID 18 (D): N 123.905 123.905 120.218 3.687 RESID 18 (D): HA 4.998 4.998 4.408 0.590 RESID 18 (D): C 174.817 174.817 175.512 -0.695 RESID 18 (D): CB 39.414 39.414 40.706 -1.292 RESID 18 (D): H 8.651 8.651 8.886 -0.235 RESID 19 (K): N 119.499 119.499 115.553 3.946 RESID 19 (K): HA 4.384 4.384 4.556 -0.172 RESID 19 (K): C 172.740 172.740 174.762 -2.022 RESID 19 (K): CA 55.163 55.163 54.951 0.212 RESID 19 (K): CB 34.721 34.721 34.279 0.442 RESID 19 (K): H 7.950 7.950 7.393 0.557 RESID 20 (L): N 121.877 121.877 123.415 -1.538 RESID 20 (L): HA 4.972 4.972 4.927 0.045 RESID 20 (L): C 173.937 173.937 175.262 -1.325 RESID 20 (L): CA 57.132 57.132 54.061 3.071 RESID 20 (L): CB 42.012 42.012 41.652 0.360 RESID 20 (L): H 8.641 8.641 8.807 -0.166 RESID 21 (V): N 129.812 129.812 128.397 1.415 RESID 21 (V): HA 4.439 4.439 4.580 -0.141 RESID 21 (V): C 173.493 173.493 174.345 -0.852 RESID 21 (V): CA 62.510 62.510 61.505 1.005 RESID 21 (V): CB 34.732 34.732 33.842 0.890 RESID 21 (V): H 9.263 9.263 9.118 0.145 RESID 22 (V): N 131.684 131.684 129.907 1.777 RESID 22 (V): HA 4.408 4.408 4.905 -0.497 RESID 22 (V): C 174.331 174.331 173.861 0.470 RESID 22 (V): CA 61.561 61.561 60.062 1.499 RESID 22 (V): CB 33.630 33.630 33.309 0.321 RESID 22 (V): H 9.006 9.006 9.034 -0.028 RESID 23 (V): N 126.475 126.475 131.175 -4.700 RESID 23 (V): HA 4.422 4.422 5.219 -0.797 RESID 23 (V): C 174.342 174.342 174.315 0.027 RESID 23 (V): CA 61.672 61.672 60.059 1.613 RESID 23 (V): CB 34.042 34.042 35.566 -1.524 RESID 23 (V): H 9.551 9.551 8.327 1.224 RESID 24 (A): N 131.649 131.649 126.687 4.962 RESID 24 (A): HA 4.953 4.953 5.624 -0.671 RESID 24 (A): C 174.683 174.683 177.175 -2.492 RESID 24 (A): CA 51.712 51.712 49.451 2.261 RESID 24 (A): CB 20.149 20.149 21.580 -1.431 RESID 24 (A): H 8.991 8.991 8.222 0.769 RESID 25 (F): N 124.535 124.535 124.625 -0.090 RESID 25 (F): HA 5.002 5.002 4.851 0.151 RESID 25 (F): C 174.231 174.231 175.564 -1.333 RESID 25 (F): CA 58.196 58.196 60.076 -1.880 RESID 25 (F): CB 40.231 40.231 39.519 0.712 RESID 25 (F): H 9.231 9.231 8.681 0.550 RESID 26 (Y): N 121.986 121.986 123.373 -1.387 RESID 26 (Y): HA 5.112 5.112 4.725 0.387 RESID 26 (Y): C 170.727 170.727 174.038 -3.311 RESID 26 (Y): CA 55.240 55.240 57.133 -1.893 RESID 26 (Y): CB 43.023 43.023 44.002 -0.979 RESID 26 (Y): H 8.869 8.869 9.144 -0.275 RESID 27 (A): N 117.474 117.474 120.335 -2.861 RESID 27 (A): HA 4.329 4.329 4.253 0.076 RESID 27 (A): C 178.755 178.755 175.616 3.139 RESID 27 (A): CA 50.966 50.966 51.932 -0.966 RESID 27 (A): CB 22.735 22.735 20.152 2.583 RESID 27 (A): H 6.235 6.235 8.157 -1.922 RESID 28 (T): N 119.624 119.624 110.302 9.322 RESID 28 (T): HA 3.907 3.907 4.199 -0.292 RESID 28 (T): C 174.360 174.360 174.129 0.231 RESID 28 (T): CA 65.865 65.865 63.419 2.446 RESID 28 (T): CB 69.336 69.336 68.768 0.568 RESID 28 (T): H 10.381 10.381 7.983 2.398 RESID 29 (W): N 115.983 115.983 121.207 -5.224 RESID 29 (W): HA 4.590 4.590 4.974 -0.384 RESID 29 (W): CA 53.924 53.924 53.616 0.308 RESID 29 (W): CB 29.460 29.460 28.043 1.417 RESID 29 (W): H 6.472 6.472 6.642 -0.170 RESID 30 (C): HA 3.857 3.857 4.890 -1.033 RESID 30 (C): CA 58.536 58.536 57.866 0.670 RESID 30 (C): CB 37.005 37.005 29.910 7.095 RESID 31 (G): CA 48.989 48.989 47.671 1.318 RESID 32 (P): HA 4.398 4.398 4.300 0.098 RESID 32 (P): C 177.189 177.189 178.316 -1.127 RESID 32 (P): CA 65.366 65.366 64.828 0.538 RESID 32 (P): CB 32.289 32.289 31.243 1.046 RESID 33 (C): N 111.468 111.468 114.201 -2.733 RESID 33 (C): HA 4.223 4.223 3.713 0.510 RESID 33 (C): CA 65.801 65.801 62.829 2.972 RESID 33 (C): CB 34.949 34.949 25.780 9.169 RESID 33 (C): H 7.991 7.991 8.550 -0.559 RESID 34 (K): HA 3.968 3.968 3.979 -0.011 RESID 34 (K): C 178.052 178.052 178.270 -0.218 RESID 34 (K): CA 59.661 59.661 59.323 0.338 RESID 34 (K): CB 32.513 32.513 32.301 0.212 RESID 35 (M): N 117.236 117.236 115.546 1.690 RESID 35 (M): HA 4.194 4.194 4.247 -0.053 RESID 35 (M): C 177.451 177.451 178.478 -1.027 RESID 35 (M): CA 57.938 57.938 58.327 -0.389 RESID 35 (M): CB 32.628 32.628 32.961 -0.333 RESID 35 (M): H 7.326 7.326 7.561 -0.235 RESID 36 (I): N 113.758 113.758 119.744 -5.986 RESID 36 (I): HA 4.345 4.345 3.888 0.457 RESID 36 (I): C 176.183 176.183 176.795 -0.612 RESID 36 (I): CA 60.656 60.656 62.602 -1.946 RESID 36 (I): CB 39.657 39.657 37.507 2.150 RESID 36 (I): H 7.315 7.315 7.784 -0.469 RESID 37 (A): N 126.738 126.738 124.883 1.855 RESID 37 (A): HA 4.095 4.095 4.357 -0.262 RESID 37 (A): CA 57.562 57.562 56.363 1.199 RESID 37 (A): CB 15.912 15.912 16.556 -0.644 RESID 37 (A): H 7.447 7.447 7.930 -0.483 RESID 38 (P): HA 4.270 4.270 4.202 0.068 RESID 38 (P): C 178.922 178.922 178.249 0.673 RESID 38 (P): CA 65.743 65.743 65.225 0.518 RESID 38 (P): CB 31.224 31.224 31.454 -0.230 RESID 39 (M): N 118.310 118.310 117.508 0.802 RESID 39 (M): HA 3.859 3.859 3.871 -0.012 RESID 39 (M): C 174.441 174.441 177.889 -3.448 RESID 39 (M): CA 58.390 58.390 57.100 1.290 RESID 39 (M): CB 31.394 31.394 31.174 0.220 RESID 39 (M): H 7.063 7.063 7.270 -0.207 RESID 40 (I): N 119.013 119.013 118.652 0.361 RESID 40 (I): HA 3.595 3.595 3.481 0.114 RESID 40 (I): C 177.267 177.267 178.062 -0.795 RESID 40 (I): CA 64.393 64.393 64.604 -0.211 RESID 40 (I): CB 36.259 36.259 37.424 -1.165 RESID 40 (I): H 7.752 7.752 8.610 -0.858 RESID 41 (E): N 119.530 119.530 121.425 -1.895 RESID 41 (E): HA 3.572 3.572 3.799 -0.227 RESID 41 (E): C 179.597 179.597 178.816 0.781 RESID 41 (E): CA 59.878 59.878 59.530 0.348 RESID 41 (E): CB 29.900 29.900 29.379 0.521 RESID 41 (E): H 7.442 7.442 7.706 -0.264 RESID 42 (K): N 122.053 122.053 120.936 1.117 RESID 42 (K): HA 3.932 3.932 4.039 -0.107 RESID 42 (K): C 179.390 179.390 179.275 0.115 RESID 42 (K): CA 59.532 59.532 58.484 1.048 RESID 42 (K): CB 31.281 31.281 31.670 -0.389 RESID 42 (K): H 7.428 7.428 7.721 -0.293 RESID 43 (F): N 120.250 120.250 118.610 1.640 RESID 43 (F): HA 4.639 4.639 4.147 0.492 RESID 43 (F): C 177.337 177.337 176.098 1.239 RESID 43 (F): CA 59.331 59.331 58.236 1.095 RESID 43 (F): CB 37.737 37.737 37.741 -0.004 RESID 43 (F): H 8.337 8.337 8.293 0.044 RESID 44 (S): N 117.203 117.203 111.401 5.802 RESID 44 (S): HA 2.967 2.967 2.941 0.026 RESID 44 (S): C 174.934 174.934 175.282 -0.348 RESID 44 (S): CA 61.159 61.159 59.490 1.669 RESID 44 (S): CB 62.353 62.353 62.038 0.315 RESID 44 (S): H 7.754 7.754 7.523 0.231 RESID 45 (E): N 121.664 121.664 119.765 1.899 RESID 45 (E): HA 4.049 4.049 4.090 -0.041 RESID 45 (E): C 177.360 177.360 176.393 0.967 RESID 45 (E): CA 57.739 57.739 57.070 0.669 RESID 45 (E): CB 30.191 30.191 29.659 0.532 RESID 45 (E): H 6.884 6.884 7.642 -0.758 RESID 46 (Q): N 118.766 118.766 116.027 2.739 RESID 46 (Q): HA 3.948 3.948 4.382 -0.434 RESID 46 (Q): C 177.431 177.431 175.334 2.097 RESID 46 (Q): CA 58.372 58.372 54.735 3.637 RESID 46 (Q): CB 30.160 30.160 29.073 1.087 RESID 46 (Q): H 7.551 7.551 6.781 0.770 RESID 47 (Y): N 117.012 117.012 120.665 -3.653 RESID 47 (Y): HA 4.971 4.971 4.724 0.247 RESID 47 (Y): CA 56.523 56.523 54.353 2.170 RESID 47 (Y): CB 38.479 38.479 37.680 0.799 RESID 47 (Y): H 7.426 7.426 7.196 0.230 RESID 48 (P): HA 4.388 4.388 4.381 0.007 RESID 48 (P): C 176.927 176.927 177.484 -0.557 RESID 48 (P): CA 65.425 65.425 64.265 1.160 RESID 48 (P): CB 32.619 32.619 32.293 0.326 RESID 49 (Q): N 120.194 120.194 117.944 2.250 RESID 49 (Q): HA 4.369 4.369 4.340 0.029 RESID 49 (Q): C 174.438 174.438 174.849 -0.411 RESID 49 (Q): CA 56.832 56.832 56.116 0.716 RESID 49 (Q): CB 28.164 28.164 28.799 -0.635 RESID 49 (Q): H 9.624 9.624 8.664 0.960 RESID 50 (A): N 128.180 128.180 120.606 7.574 RESID 50 (A): HA 5.048 5.048 4.700 0.348 RESID 50 (A): C 174.685 174.685 176.409 -1.724 RESID 50 (A): CA 50.518 50.518 50.422 0.096 RESID 50 (A): CB 22.754 22.754 20.873 1.881 RESID 50 (A): H 8.179 8.179 7.734 0.445 RESID 51 (D): N 121.032 121.032 121.618 -0.586 RESID 51 (D): HA 5.102 5.102 4.708 0.394 RESID 51 (D): C 174.171 174.171 174.477 -0.306 RESID 51 (D): CA 53.515 53.515 53.542 -0.027 RESID 51 (D): CB 44.782 44.782 43.750 1.032 RESID 51 (D): H 8.435 8.435 8.526 -0.091 RESID 52 (F): N 121.696 121.696 119.169 2.527 RESID 52 (F): HA 5.172 5.172 5.349 -0.177 RESID 52 (F): C 174.110 174.110 173.528 0.582 RESID 52 (F): CA 57.189 57.189 55.078 2.111 RESID 52 (F): CB 42.291 42.291 39.867 2.424 RESID 52 (F): H 8.983 8.983 7.355 1.628 RESID 53 (Y): N 122.042 122.042 121.054 0.988 RESID 53 (Y): HA 5.495 5.495 5.250 0.245 RESID 53 (Y): C 174.002 174.002 175.319 -1.317 RESID 53 (Y): CA 56.214 56.214 56.014 0.200 RESID 53 (Y): CB 46.407 46.407 42.605 3.802 RESID 53 (Y): H 9.362 9.362 9.111 0.251 RESID 54 (K): N 116.808 116.808 120.091 -3.283 RESID 54 (K): HA 5.505 5.505 4.815 0.690 RESID 54 (K): C 172.792 172.792 174.723 -1.931 RESID 54 (K): CA 53.943 53.943 55.690 -1.747 RESID 54 (K): CB 36.950 36.950 36.213 0.737 RESID 54 (K): H 8.463 8.463 8.973 -0.510 RESID 55 (L): N 123.826 123.826 125.360 -1.534 RESID 55 (L): HA 4.472 4.472 4.578 -0.106 RESID 55 (L): C 171.652 171.652 175.752 -4.100 RESID 55 (L): CA 55.906 55.906 53.439 2.467 RESID 55 (L): CB 46.528 46.528 43.314 3.214 RESID 55 (L): H 8.688 8.688 8.880 -0.192 RESID 56 (D): N 127.169 127.169 122.626 4.543 RESID 56 (D): HA 4.130 4.130 4.566 -0.436 RESID 56 (D): C 177.692 177.692 176.311 1.381 RESID 56 (D): CA 54.074 54.074 53.887 0.187 RESID 56 (D): CB 41.388 41.388 41.714 -0.326 RESID 56 (D): H 8.595 8.595 8.770 -0.175 RESID 57 (V): N 123.562 123.562 124.399 -0.837 RESID 57 (V): HA 3.491 3.491 3.988 -0.497 RESID 57 (V): C 175.413 175.413 176.234 -0.821 RESID 57 (V): CA 65.095 65.095 65.056 0.039 RESID 57 (V): CB 31.658 31.658 32.175 -0.517 RESID 57 (V): H 8.712 8.712 8.670 0.042 RESID 58 (D): N 120.070 120.070 118.747 1.323 RESID 58 (D): HA 4.827 4.827 4.543 0.284 RESID 58 (D): C 177.131 177.131 178.494 -1.363 RESID 58 (D): CA 57.693 57.693 57.154 0.539 RESID 58 (D): CB 40.827 40.827 41.059 -0.232 RESID 58 (D): H 8.670 8.670 8.336 0.334 RESID 59 (E): N 120.889 120.889 118.539 2.350 RESID 59 (E): HA 4.358 4.358 4.340 0.018 RESID 59 (E): C 176.606 176.606 178.270 -1.664 RESID 59 (E): CA 57.881 57.881 57.650 0.231 RESID 59 (E): CB 32.138 32.138 30.562 1.576 RESID 59 (E): H 7.616 7.616 8.671 -1.055 RESID 60 (L): N 122.457 122.457 120.575 1.882 RESID 60 (L): HA 4.916 4.916 4.710 0.206 RESID 60 (L): C 176.538 176.538 176.992 -0.454 RESID 60 (L): CA 52.864 52.864 52.857 0.007 RESID 60 (L): CB 42.270 42.270 38.874 3.396 RESID 60 (L): H 7.690 7.690 8.545 -0.855 RESID 61 (G): N 112.065 112.065 109.429 2.636 RESID 61 (G): C 175.917 175.917 175.464 0.453 RESID 61 (G): CA 48.760 48.760 47.037 1.723 RESID 61 (G): H 8.267 8.267 7.707 0.560 RESID 62 (D): N 120.904 120.904 120.684 0.220 RESID 62 (D): HA 4.302 4.302 4.409 -0.107 RESID 62 (D): C 178.355 178.355 177.996 0.359 RESID 62 (D): CA 57.045 57.045 57.109 -0.064 RESID 62 (D): CB 39.646 39.646 40.622 -0.976 RESID 62 (D): H 9.155 9.155 8.210 0.945 RESID 63 (V): N 121.465 121.465 119.260 2.205 RESID 63 (V): HA 3.310 3.310 3.790 -0.480 RESID 63 (V): C 178.724 178.724 177.050 1.674 RESID 63 (V): CA 65.878 65.878 65.359 0.519 RESID 63 (V): CB 31.718 31.718 31.772 -0.054 RESID 63 (V): H 7.263 7.263 7.876 -0.613 RESID 64 (A): N 123.341 123.341 121.560 1.781 RESID 64 (A): HA 3.774 3.774 3.314 0.460 RESID 64 (A): C 177.984 177.984 179.474 -1.490 RESID 64 (A): CA 56.326 56.326 55.123 1.203 RESID 64 (A): CB 18.296 18.296 18.002 0.294 RESID 64 (A): H 7.248 7.248 7.728 -0.480 RESID 65 (Q): N 118.749 118.749 116.945 1.804 RESID 65 (Q): HA 4.013 4.013 4.086 -0.073 RESID 65 (Q): CA 59.524 59.524 58.109 1.415 RESID 65 (Q): CB 28.802 28.802 28.337 0.465 RESID 65 (Q): H 8.276 8.276 7.848 0.428 RESID 66 (K): N 120.950 120.950 120.390 0.560 RESID 66 (K): HA 4.033 4.033 4.121 -0.088 RESID 66 (K): C 176.439 176.439 178.041 -1.602 RESID 66 (K): CA 59.276 59.276 59.033 0.243 RESID 66 (K): CB 32.706 32.706 32.269 0.437 RESID 66 (K): H 7.984 7.984 8.396 -0.412 RESID 67 (N): N 115.512 115.512 115.052 0.460 RESID 67 (N): HA 4.698 4.698 4.978 -0.280 RESID 67 (N): C 171.075 171.075 173.722 -2.647 RESID 67 (N): CA 54.555 54.555 53.244 1.311 RESID 67 (N): CB 40.572 40.572 38.800 1.772 RESID 67 (N): H 7.052 7.052 7.635 -0.583 RESID 68 (E): N 115.540 115.540 115.498 0.042 RESID 68 (E): HA 3.724 3.724 3.898 -0.174 RESID 68 (E): C 175.135 175.135 175.015 0.120 RESID 68 (E): CA 57.472 57.472 56.991 0.481 RESID 68 (E): CB 27.320 27.320 27.474 -0.154 RESID 68 (E): H 7.708 7.708 7.721 -0.013 RESID 69 (V): N 121.037 121.037 119.169 1.868 RESID 69 (V): HA 3.891 3.891 3.895 -0.004 RESID 69 (V): C 174.845 174.845 175.780 -0.935 RESID 69 (V): CA 63.315 63.315 62.814 0.501 RESID 69 (V): CB 31.259 31.259 31.032 0.227 RESID 69 (V): H 7.786 7.786 8.085 -0.299 RESID 70 (S): N 123.071 123.071 122.277 0.794 RESID 70 (S): HA 4.453 4.453 4.465 -0.012 RESID 70 (S): C 172.450 172.450 174.732 -2.282 RESID 70 (S): CA 58.194 58.194 58.038 0.157 RESID 70 (S): CB 65.148 65.148 63.907 1.241 RESID 70 (S): H 8.556 8.556 8.570 -0.014 RESID 71 (A): N 127.000 127.000 124.935 2.065 RESID 71 (A): HA 4.554 4.554 4.552 0.002 RESID 71 (A): C 175.018 175.018 175.831 -0.813 RESID 71 (A): CA 51.898 51.898 52.157 -0.259 RESID 71 (A): CB 21.560 21.560 19.613 1.947 RESID 71 (A): H 7.884 7.884 7.933 -0.049 RESID 72 (M): N 120.240 120.240 116.012 4.228 RESID 72 (M): HA 4.827 4.827 4.904 -0.077 RESID 72 (M): CA 57.888 57.888 51.884 6.004 RESID 72 (M): CB 36.102 36.102 33.428 2.674 RESID 72 (M): H 8.664 8.664 8.154 0.510 RESID 73 (P): HA 4.988 4.988 4.993 -0.005 RESID 73 (P): C 175.162 175.162 176.361 -1.199 RESID 73 (P): CA 64.042 64.042 62.527 1.515 RESID 73 (P): CB 35.151 35.151 33.111 2.040 RESID 74 (T): N 114.942 114.942 116.332 -1.390 RESID 74 (T): HA 4.995 4.995 4.714 0.281 RESID 74 (T): C 170.891 170.891 173.501 -2.610 RESID 74 (T): CA 63.926 63.926 62.548 1.378 RESID 74 (T): CB 73.856 73.856 70.864 2.992 RESID 74 (T): H 7.490 7.490 8.372 -0.882 RESID 75 (L): N 132.149 132.149 129.239 2.910 RESID 75 (L): HA 5.493 5.493 4.980 0.513 RESID 75 (L): C 174.331 174.331 174.843 -0.512 RESID 75 (L): CA 53.852 53.852 54.179 -0.327 RESID 75 (L): CB 45.160 45.160 42.250 2.910 RESID 75 (L): H 9.427 9.427 8.935 0.492 RESID 76 (L): N 124.814 124.814 125.675 -0.861 RESID 76 (L): HA 4.932 4.932 4.933 -0.001 RESID 76 (L): C 173.732 173.732 175.773 -2.041 RESID 76 (L): CA 54.032 54.032 53.810 0.222 RESID 76 (L): CB 46.726 46.726 43.596 3.130 RESID 76 (L): H 9.240 9.240 8.709 0.531 RESID 77 (L): N 123.770 123.770 120.588 3.182 RESID 77 (L): HA 5.251 5.251 5.337 -0.086 RESID 77 (L): C 174.442 174.442 176.142 -1.700 RESID 77 (L): CA 55.087 55.087 53.676 1.411 RESID 77 (L): CB 43.250 43.250 42.415 0.835 RESID 77 (L): H 8.175 8.175 8.010 0.165 RESID 78 (F): N 122.975 122.975 122.872 0.103 RESID 78 (F): HA 5.397 5.397 4.854 0.543 RESID 78 (F): C 173.920 173.920 174.858 -0.938 RESID 78 (F): CA 56.867 56.867 57.328 -0.461 RESID 78 (F): CB 44.858 44.858 43.209 1.649 RESID 78 (F): H 9.742 9.742 9.394 0.348 RESID 79 (K): N 118.164 118.164 121.149 -2.985 RESID 79 (K): HA 4.817 4.817 5.170 -0.353 RESID 79 (K): C 177.194 177.194 176.145 1.049 RESID 79 (K): CA 57.980 57.980 54.492 3.488 RESID 79 (K): CB 37.031 37.031 34.230 2.801 RESID 79 (K): H 8.745 8.745 8.552 0.193 RESID 80 (N): N 126.660 126.660 125.190 1.470 RESID 80 (N): HA 4.291 4.291 4.275 0.016 RESID 80 (N): C 174.868 174.868 175.862 -0.994 RESID 80 (N): CA 54.925 54.925 54.053 0.872 RESID 80 (N): CB 38.055 38.055 36.542 1.513 RESID 80 (N): H 8.893 8.893 9.357 -0.464 RESID 81 (G): N 103.991 103.991 105.956 -1.965 RESID 81 (G): C 172.724 172.724 174.498 -1.774 RESID 81 (G): CA 46.145 46.145 45.919 0.226 RESID 81 (G): H 8.639 8.639 8.839 -0.200 RESID 82 (K): N 120.266 120.266 118.594 1.672 RESID 82 (K): HA 4.937 4.937 4.480 0.457 RESID 82 (K): C 174.364 174.364 175.616 -1.252 RESID 82 (K): CA 55.602 55.602 55.158 0.444 RESID 82 (K): CB 35.830 35.830 33.539 2.291 RESID 82 (K): H 7.576 7.576 8.373 -0.797 RESID 83 (E): N 126.445 126.445 116.998 9.447 RESID 83 (E): HA 3.867 3.867 3.784 0.083 RESID 83 (E): C 176.728 176.728 174.451 2.277 RESID 83 (E): CA 57.345 57.345 57.512 -0.167 RESID 83 (E): CB 30.927 30.927 29.678 1.249 RESID 83 (E): H 8.819 8.819 7.953 0.866 RESID 84 (V): N 123.147 123.147 118.651 4.496 RESID 84 (V): HA 4.417 4.417 4.147 0.270 RESID 84 (V): C 175.128 175.128 173.783 1.345 RESID 84 (V): CA 61.453 61.453 62.037 -0.584 RESID 84 (V): CB 33.692 33.692 33.943 -0.251 RESID 84 (V): H 9.258 9.258 8.392 0.866 RESID 85 (A): N 122.281 122.281 121.318 0.963 RESID 85 (A): HA 4.414 4.414 4.603 -0.189 RESID 85 (A): C 173.291 173.291 174.063 -0.772 RESID 85 (A): CA 53.133 53.133 51.637 1.496 RESID 85 (A): CB 22.544 22.544 21.530 1.014 RESID 85 (A): H 7.573 7.573 7.742 -0.169 RESID 86 (K): N 120.704 120.704 121.958 -1.254 RESID 86 (K): HA 4.933 4.933 4.548 0.385 RESID 86 (K): C 174.506 174.506 174.689 -0.183 RESID 86 (K): CA 55.860 55.860 55.725 0.135 RESID 86 (K): CB 35.979 35.979 34.757 1.222 RESID 86 (K): H 8.014 8.014 8.335 -0.321 RESID 87 (V): N 126.817 126.817 125.924 0.893 RESID 87 (V): HA 4.276 4.276 4.464 -0.188 RESID 87 (V): C 174.002 174.002 173.477 0.525 RESID 87 (V): CA 62.070 62.070 61.295 0.775 RESID 87 (V): CB 34.958 34.958 36.007 -1.049 RESID 87 (V): H 9.186 9.186 8.813 0.373 RESID 88 (V): N 129.683 129.683 125.645 4.038 RESID 88 (V): HA 4.446 4.446 4.485 -0.039 RESID 88 (V): C 175.594 175.594 174.619 0.975 RESID 88 (V): CA 62.462 62.462 61.171 1.291 RESID 88 (V): CB 33.275 33.275 32.783 0.492 RESID 88 (V): H 9.026 9.026 8.405 0.621 RESID 89 (G): N 114.918 114.918 116.559 -1.641 RESID 89 (G): CA 44.014 44.014 45.741 -1.727 RESID 89 (G): H 8.298 8.298 7.923 0.375 RESID 90 (A): HA 4.227 4.227 4.028 0.199 RESID 90 (A): C 174.279 174.279 176.005 -1.726 RESID 90 (A): CA 50.915 50.915 53.260 -2.345 RESID 90 (A): CB 18.480 18.480 18.559 -0.079 RESID 91 (N): N 121.022 121.022 118.673 2.349 RESID 91 (N): HA 5.114 5.114 4.936 0.178 RESID 91 (N): CA 50.500 50.500 50.817 -0.317 RESID 91 (N): CB 39.514 39.514 38.606 0.908 RESID 91 (N): H 7.360 7.360 8.285 -0.925 RESID 92 (P): HA 4.116 4.116 4.385 -0.269 RESID 92 (P): CA 63.392 63.392 64.845 -1.453 RESID 93 (A): HA 4.074 4.074 4.435 -0.361 RESID 93 (A): C 179.673 179.673 179.130 0.543 RESID 93 (A): CA 55.353 55.353 53.829 1.524 RESID 93 (A): CB 18.455 18.455 18.381 0.074 RESID 94 (A): N 121.514 121.514 120.788 0.726 RESID 94 (A): HA 4.064 4.064 4.197 -0.133 RESID 94 (A): C 180.373 180.373 179.138 1.235 RESID 94 (A): CA 55.418 55.418 54.031 1.387 RESID 94 (A): CB 19.268 19.268 18.297 0.971 RESID 94 (A): H 7.228 7.228 8.046 -0.818 RESID 95 (I): N 120.330 120.330 119.846 0.484 RESID 95 (I): HA 3.358 3.358 3.800 -0.442 RESID 95 (I): C 175.639 175.639 177.008 -1.369 RESID 95 (I): CA 66.564 66.564 62.795 3.769 RESID 95 (I): CB 38.854 38.854 38.081 0.773 RESID 95 (I): H 7.738 7.738 7.673 0.065 RESID 96 (K): N 119.846 119.846 119.300 0.546 RESID 96 (K): HA 3.144 3.144 3.971 -0.827 RESID 96 (K): C 177.288 177.288 179.101 -1.813 RESID 96 (K): CA 60.420 60.420 59.184 1.236 RESID 96 (K): CB 32.612 32.612 31.399 1.213 RESID 96 (K): H 8.087 8.087 7.827 0.260 RESID 97 (Q): N 116.484 116.484 119.344 -2.860 RESID 97 (Q): HA 3.848 3.848 4.053 -0.205 RESID 97 (Q): C 177.461 177.461 178.170 -0.709 RESID 97 (Q): CA 59.069 59.069 59.040 0.029 RESID 97 (Q): CB 28.799 28.799 28.382 0.417 RESID 97 (Q): H 7.700 7.700 7.680 0.020 RESID 98 (A): N 121.852 121.852 121.605 0.247 RESID 98 (A): HA 3.921 3.921 4.099 -0.178 RESID 98 (A): C 174.452 174.452 179.792 -5.340 RESID 98 (A): CA 55.207 55.207 54.824 0.383 RESID 98 (A): CB 18.356 18.356 18.617 -0.261 RESID 98 (A): H 7.456 7.456 7.573 -0.117 RESID 99 (I): N 118.810 118.810 118.814 -0.004 RESID 99 (I): HA 3.037 3.037 3.766 -0.729 RESID 99 (I): C 176.476 176.476 177.338 -0.862 RESID 99 (I): CA 65.925 65.925 62.611 3.314 RESID 99 (I): CB 38.622 38.622 37.030 1.592 RESID 99 (I): H 7.692 7.692 8.631 -0.939 RESID 100 (A): N 120.478 120.478 120.433 0.045 RESID 100 (A): HA 3.713 3.713 4.252 -0.539 RESID 100 (A): C 179.910 179.910 178.667 1.243 RESID 100 (A): CA 55.491 55.491 53.585 1.906 RESID 100 (A): CB 18.656 18.656 19.282 -0.626 RESID 100 (A): H 8.164 8.164 8.058 0.106 RESID 101 (A): N 116.616 116.616 120.860 -4.244 RESID 101 (A): HA 4.084 4.084 4.088 -0.004 RESID 101 (A): C 177.705 177.705 178.972 -1.267 RESID 101 (A): CA 54.113 54.113 54.143 -0.030 RESID 101 (A): CB 19.576 19.576 19.343 0.233 RESID 101 (A): H 7.649 7.649 7.847 -0.198 RESID 102 (N): N 114.293 114.293 115.446 -1.153 RESID 102 (N): HA 4.753 4.753 4.668 0.085 RESID 102 (N): C 172.210 172.210 175.920 -3.710 RESID 102 (N): CA 54.809 54.809 54.010 0.799 RESID 102 (N): CB 43.388 43.388 39.900 3.488 RESID 102 (N): H 7.110 7.110 8.236 -1.126 N HA C CA CB H RESID 3 (T): 6.903 -0.401 -0.818 1.852 -0.184 -0.338 RESID 4 (Q): 6.208 -0.127 1.219 0.656 -0.007 0.753 RESID 5 (F): 4.422 0.200 -1.396 2.733 0.974 0.153 RESID 6 (K): 0.567 0.234 0.649 -0.046 1.550 1.185 RESID 7 (T): -0.974 0.127 -1.375 -0.828 1.045 0.019 RESID 8 (A): -1.043 -0.419 -1.095 0.197 0.179 0.196 RESID 9 (S): 0.252 -0.025 -0.364 0.213 -0.006 -0.289 RESID 10 (E): 1.573 0.194 0.162 0.396 2.629 -0.082 RESID 11 (F): 2.161 -0.735 -0.043 0.471 -0.945 -0.890 RESID 12 (D): -0.435 0.053 -0.043 0.109 0.256 -0.824 RESID 13 (S): -2.071 -0.012 0.396 0.121 0.498 -0.474 RESID 14 (A): 2.274 -0.358 0.260 0.651 0.181 0.674 RESID 15 (I): -6.546 -0.042 -1.247 0.241 1.343 -0.784 RESID 16 (A): 1.949 -0.302 -1.337 0.401 0.158 -0.769 RESID 17 (Q): -2.806 -0.031 -0.218 1.321 5.001 -0.484 RESID 18 (D): 3.687 0.590 -0.695 ----- -1.292 -0.235 RESID 19 (K): 3.946 -0.172 -2.022 0.212 0.442 0.557 RESID 20 (L): -1.538 0.045 -1.325 3.071 0.360 -0.166 RESID 21 (V): 1.415 -0.141 -0.852 1.005 0.890 0.145 RESID 22 (V): 1.777 -0.497 0.470 1.499 0.321 -0.028 RESID 23 (V): -4.700 -0.797 0.027 1.613 -1.524 1.224 RESID 24 (A): 4.962 -0.671 -2.492 2.261 -1.431 0.769 RESID 25 (F): -0.090 0.151 -1.333 -1.880 0.712 0.550 RESID 26 (Y): -1.387 0.387 -3.311 -1.893 -0.979 -0.275 RESID 27 (A): -2.861 0.076 3.139 -0.966 2.583 -1.922 RESID 28 (T): 9.322 -0.292 0.231 2.446 0.568 2.398 RESID 29 (W): -5.224 -0.384 ----- 0.308 1.417 -0.170 RESID 30 (C): ----- -1.033 ----- 0.670 7.095 ----- RESID 31 (G): ----- ----- ----- 1.318 ----- ----- RESID 32 (P): ----- 0.098 -1.127 0.538 1.046 ----- RESID 33 (C): -2.733 0.510 ----- 2.972 9.169 -0.559 RESID 34 (K): ----- -0.011 -0.218 0.338 0.212 ----- RESID 35 (M): 1.690 -0.053 -1.027 -0.389 -0.333 -0.235 RESID 36 (I): -5.986 0.457 -0.612 -1.946 2.150 -0.469 RESID 37 (A): 1.855 -0.262 ----- 1.199 -0.644 -0.483 RESID 38 (P): ----- 0.068 0.673 0.518 -0.230 ----- RESID 39 (M): 0.802 -0.012 -3.448 1.290 0.220 -0.207 RESID 40 (I): 0.361 0.114 -0.795 -0.211 -1.165 -0.858 RESID 41 (E): -1.895 -0.227 0.781 0.348 0.521 -0.264 RESID 42 (K): 1.117 -0.107 0.115 1.048 -0.389 -0.293 RESID 43 (F): 1.640 0.492 1.239 1.095 -0.004 0.044 RESID 44 (S): 5.802 0.026 -0.348 1.669 0.315 0.231 RESID 45 (E): 1.899 -0.041 0.967 0.669 0.532 -0.758 RESID 46 (Q): 2.739 -0.434 2.097 3.637 1.087 0.770 RESID 47 (Y): -3.653 0.247 ----- 2.170 0.799 0.230 RESID 48 (P): ----- 0.007 -0.557 1.160 0.326 ----- RESID 49 (Q): 2.250 0.029 -0.411 0.716 -0.635 0.960 RESID 50 (A): 7.574 0.348 -1.724 0.096 1.881 0.445 RESID 51 (D): -0.586 0.394 -0.306 -0.027 1.032 -0.091 RESID 52 (F): 2.527 -0.177 0.582 2.111 2.424 1.628 RESID 53 (Y): 0.988 0.245 -1.317 0.200 3.802 0.251 RESID 54 (K): -3.283 0.690 -1.931 -1.747 0.737 -0.510 RESID 55 (L): -1.534 -0.106 -4.100 2.467 3.214 -0.192 RESID 56 (D): 4.543 -0.436 1.381 0.187 -0.326 -0.175 RESID 57 (V): -0.837 -0.497 -0.821 0.039 -0.517 0.042 RESID 58 (D): 1.323 0.284 -1.363 0.539 -0.232 0.334 RESID 59 (E): 2.350 0.018 -1.664 0.231 1.576 -1.055 RESID 60 (L): 1.882 0.206 -0.454 0.007 3.396 -0.855 RESID 61 (G): 2.636 ----- 0.453 1.723 ----- 0.560 RESID 62 (D): 0.220 -0.107 0.359 -0.064 -0.976 0.945 RESID 63 (V): 2.205 -0.480 1.674 0.519 -0.054 -0.613 RESID 64 (A): 1.781 0.460 -1.490 1.203 0.294 -0.480 RESID 65 (Q): 1.804 -0.073 ----- 1.415 0.465 0.428 RESID 66 (K): 0.560 -0.088 -1.602 0.243 0.437 -0.412 RESID 67 (N): 0.460 -0.280 -2.647 1.311 1.772 -0.583 RESID 68 (E): 0.042 -0.174 0.120 0.481 -0.154 -0.013 RESID 69 (V): 1.868 -0.004 -0.935 0.501 0.227 -0.299 RESID 70 (S): 0.794 -0.012 -2.282 0.157 1.241 -0.014 RESID 71 (A): 2.065 0.002 -0.813 -0.259 1.947 -0.049 RESID 72 (M): 4.228 -0.077 ----- 6.004 2.674 0.510 RESID 73 (P): ----- -0.005 -1.199 1.515 2.040 ----- RESID 74 (T): -1.390 0.281 -2.610 1.378 2.992 -0.882 RESID 75 (L): 2.910 0.513 -0.512 -0.327 2.910 0.492 RESID 76 (L): -0.861 -0.001 -2.041 0.222 3.130 0.531 RESID 77 (L): 3.182 -0.086 -1.700 1.411 0.835 0.165 RESID 78 (F): 0.103 0.543 -0.938 -0.461 1.649 0.348 RESID 79 (K): -2.985 -0.353 1.049 3.488 2.801 0.193 RESID 80 (N): 1.470 0.016 -0.994 0.872 1.513 -0.464 RESID 81 (G): -1.965 ----- -1.774 0.226 ----- -0.200 RESID 82 (K): 1.672 0.457 -1.252 0.444 2.291 -0.797 RESID 83 (E): 9.447 0.083 2.277 -0.167 1.249 0.866 RESID 84 (V): 4.496 0.270 1.345 -0.584 -0.251 0.866 RESID 85 (A): 0.963 -0.189 -0.772 1.496 1.014 -0.169 RESID 86 (K): -1.254 0.385 -0.183 0.135 1.222 -0.321 RESID 87 (V): 0.893 -0.188 0.525 0.775 -1.049 0.373 RESID 88 (V): 4.038 -0.039 0.975 1.291 0.492 0.621 RESID 89 (G): -1.641 ----- ----- -1.727 ----- 0.375 RESID 90 (A): ----- 0.199 -1.726 -2.345 -0.079 ----- RESID 91 (N): 2.349 0.178 ----- -0.317 0.908 -0.925 RESID 92 (P): ----- -0.269 ----- -1.453 ----- ----- RESID 93 (A): ----- -0.361 0.543 1.524 0.074 ----- RESID 94 (A): 0.726 -0.133 1.235 1.387 0.971 -0.818 RESID 95 (I): 0.484 -0.442 -1.369 3.769 0.773 0.065 RESID 96 (K): 0.546 -0.827 -1.813 1.236 1.213 0.260 RESID 97 (Q): -2.860 -0.205 -0.709 0.029 0.417 0.020 RESID 98 (A): 0.247 -0.178 -5.340 0.383 -0.261 -0.117 RESID 99 (I): -0.004 -0.729 -0.862 3.314 1.592 -0.939 RESID 100 (A): 0.045 -0.539 1.243 1.906 -0.626 0.106 RESID 101 (A): -4.244 -0.004 -1.267 -0.030 0.233 -0.198 RESID 102 (N): -1.153 0.085 -3.710 0.799 3.488 -1.126 DATA CS_STAT_INFO N RMS: 3.121 ppm Count: 91 Average Difference: -0.886 +/- 3.009 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 105 Average Difference: 0.037 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.554 ppm Count: 89 Average Difference: 0.635 +/- 1.426 ppm DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 100 Average Difference: -0.734 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.900 ppm Count: 96 Average Difference: -0.936 +/- 1.663 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 91 Average Difference: 0.026 +/- 0.657 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 123.539 2.443 RESID 2 (V): HA 4.054 4.054 4.752 -0.698 RESID 2 (V): CA 61.397 61.397 60.767 0.629 RESID 2 (V): CB 32.844 32.844 33.339 -0.495 RESID 2 (V): H 8.576 8.576 8.349 0.227 RESID 3 (T): N 126.926 126.926 120.757 6.169 RESID 3 (T): HA 4.120 4.120 4.552 -0.432 RESID 3 (T): C 172.671 172.671 173.337 -0.666 RESID 3 (T): CA 64.010 64.010 62.191 1.819 RESID 3 (T): CB 70.030 70.030 70.220 -0.190 RESID 3 (T): H 7.787 7.787 8.137 -0.350 RESID 4 (Q): N 128.743 128.743 123.517 5.226 RESID 4 (Q): HA 4.726 4.726 4.904 -0.178 RESID 4 (Q): C 176.254 176.254 175.092 1.162 RESID 4 (Q): CA 54.925 54.925 54.211 0.715 RESID 4 (Q): CB 30.039 30.039 29.683 0.356 RESID 4 (Q): H 8.976 8.976 8.337 0.639 RESID 5 (F): N 127.295 127.295 124.318 2.977 RESID 5 (F): HA 4.793 4.793 4.663 0.130 RESID 5 (F): C 175.627 175.627 176.837 -1.210 RESID 5 (F): CA 59.080 59.080 56.998 2.082 RESID 5 (F): CB 41.083 41.083 40.796 0.287 RESID 5 (F): H 8.434 8.434 8.344 0.090 RESID 6 (K): N 120.464 120.464 117.592 2.872 RESID 6 (K): HA 4.623 4.623 4.494 0.129 RESID 6 (K): C 176.504 176.504 176.016 0.488 RESID 6 (K): CA 56.526 56.526 56.559 -0.032 RESID 6 (K): CB 34.660 34.660 34.407 0.253 RESID 6 (K): H 9.821 9.821 9.402 0.419 RESID 7 (T): N 108.286 108.286 110.306 -2.020 RESID 7 (T): HA 4.738 4.738 4.660 0.078 RESID 7 (T): C 173.410 173.410 174.872 -1.462 RESID 7 (T): CA 59.287 59.287 59.867 -0.581 RESID 7 (T): CB 73.138 73.138 72.128 1.010 RESID 7 (T): H 7.467 7.467 7.579 -0.112 RESID 8 (A): N 125.007 125.007 127.214 -2.207 RESID 8 (A): HA 3.705 3.705 3.962 -0.257 RESID 8 (A): C 178.859 178.859 179.604 -0.745 RESID 8 (A): CA 55.453 55.453 55.721 -0.268 RESID 8 (A): CB 18.689 18.689 18.047 0.641 RESID 8 (A): H 9.038 9.038 8.899 0.139 RESID 9 (S): N 113.408 113.408 113.930 -0.522 RESID 9 (S): HA 4.124 4.124 4.121 0.003 RESID 9 (S): C 176.575 176.575 176.455 0.120 RESID 9 (S): CA 61.528 61.528 61.684 -0.156 RESID 9 (S): CB 62.703 62.703 62.353 0.350 RESID 9 (S): H 8.159 8.159 8.640 -0.481 RESID 10 (E): N 123.005 123.005 121.058 1.947 RESID 10 (E): HA 3.853 3.853 3.940 -0.087 RESID 10 (E): C 178.294 178.294 178.181 0.113 RESID 10 (E): CA 59.266 59.266 57.810 1.456 RESID 10 (E): CB 31.536 31.536 28.674 2.861 RESID 10 (E): H 7.552 7.552 7.457 0.095 RESID 11 (F): N 121.633 121.633 122.000 -0.367 RESID 11 (F): HA 2.864 2.864 3.405 -0.541 RESID 11 (F): C 176.786 176.786 176.318 0.468 RESID 11 (F): CA 61.182 61.182 61.038 0.144 RESID 11 (F): CB 38.202 38.202 39.354 -1.152 RESID 11 (F): H 6.632 6.632 7.784 -1.152 RESID 12 (D): N 118.991 118.991 119.354 -0.363 RESID 12 (D): HA 3.841 3.841 3.790 0.051 RESID 12 (D): C 178.286 178.286 178.360 -0.074 RESID 12 (D): CA 57.547 57.547 57.944 -0.397 RESID 12 (D): CB 40.790 40.790 40.367 0.423 RESID 12 (D): H 7.687 7.687 8.656 -0.969 RESID 13 (S): N 112.966 112.966 114.641 -1.675 RESID 13 (S): HA 4.022 4.022 4.106 -0.084 RESID 13 (S): C 175.827 175.827 175.404 0.423 RESID 13 (S): CA 61.410 61.410 60.766 0.644 RESID 13 (S): CB 63.499 63.499 63.126 0.373 RESID 13 (S): H 7.563 7.563 7.781 -0.218 RESID 14 (A): N 124.823 124.823 122.553 2.270 RESID 14 (A): HA 4.025 4.025 4.023 0.002 RESID 14 (A): C 179.909 179.909 179.751 0.158 RESID 14 (A): CA 54.710 54.710 54.648 0.062 RESID 14 (A): CB 19.286 19.286 18.848 0.438 RESID 14 (A): H 7.671 7.671 6.988 0.683 RESID 15 (I): N 108.002 108.002 114.334 -6.332 RESID 15 (I): HA 3.721 3.721 3.859 -0.138 RESID 15 (I): C 175.512 175.512 176.740 -1.228 RESID 15 (I): CA 64.058 64.058 63.696 0.362 RESID 15 (I): CB 38.277 38.277 37.089 1.188 RESID 15 (I): H 7.195 7.195 7.794 -0.599 RESID 16 (A): N 123.051 123.051 121.086 1.965 RESID 16 (A): HA 4.013 4.013 4.331 -0.318 RESID 16 (A): C 176.636 176.636 177.846 -1.210 RESID 16 (A): CA 52.318 52.318 52.318 0.000 RESID 16 (A): CB 18.956 18.956 18.625 0.331 RESID 16 (A): H 6.623 6.623 7.480 -0.857 RESID 17 (Q): N 116.236 116.236 119.123 -2.887 RESID 17 (Q): HA 4.198 4.198 4.376 -0.178 RESID 17 (Q): C 174.965 174.965 174.910 0.055 RESID 17 (Q): CA 56.422 56.422 54.525 1.897 RESID 17 (Q): CB 34.338 34.338 29.831 4.508 RESID 17 (Q): H 7.140 7.140 7.521 -0.381 RESID 18 (D): N 123.905 123.905 120.882 3.023 RESID 18 (D): HA 4.998 4.998 4.865 0.133 RESID 18 (D): C 174.817 174.817 175.882 -1.065 RESID 18 (D): CB 39.414 39.414 40.234 -0.820 RESID 18 (D): H 8.651 8.651 8.659 -0.008 RESID 19 (K): N 119.499 119.499 118.231 1.268 RESID 19 (K): HA 4.384 4.384 4.518 -0.134 RESID 19 (K): C 172.740 172.740 174.583 -1.843 RESID 19 (K): CA 55.163 55.163 54.517 0.646 RESID 19 (K): CB 34.721 34.721 35.160 -0.439 RESID 19 (K): H 7.950 7.950 7.357 0.593 RESID 20 (L): N 121.877 121.877 123.339 -1.462 RESID 20 (L): HA 4.972 4.972 4.823 0.149 RESID 20 (L): C 173.937 173.937 175.209 -1.272 RESID 20 (L): CA 57.132 57.132 53.968 3.164 RESID 20 (L): CB 42.012 42.012 41.519 0.493 RESID 20 (L): H 8.641 8.641 8.713 -0.072 RESID 21 (V): N 129.812 129.812 128.440 1.372 RESID 21 (V): HA 4.439 4.439 4.569 -0.130 RESID 21 (V): C 173.493 173.493 174.364 -0.871 RESID 21 (V): CA 62.510 62.510 61.520 0.990 RESID 21 (V): CB 34.732 34.732 33.417 1.315 RESID 21 (V): H 9.263 9.263 9.021 0.242 RESID 22 (V): N 131.684 131.684 130.032 1.652 RESID 22 (V): HA 4.408 4.408 4.947 -0.539 RESID 22 (V): C 174.331 174.331 173.914 0.417 RESID 22 (V): CA 61.561 61.561 60.018 1.543 RESID 22 (V): CB 33.630 33.630 33.472 0.158 RESID 22 (V): H 9.006 9.006 8.757 0.249 RESID 23 (V): N 126.475 126.475 131.380 -4.905 RESID 23 (V): HA 4.422 4.422 5.101 -0.679 RESID 23 (V): C 174.342 174.342 174.531 -0.189 RESID 23 (V): CA 61.672 61.672 60.324 1.348 RESID 23 (V): CB 34.042 34.042 34.703 -0.661 RESID 23 (V): H 9.551 9.551 8.231 1.320 RESID 24 (A): N 131.649 131.649 128.620 3.029 RESID 24 (A): HA 4.953 4.953 5.606 -0.653 RESID 24 (A): C 174.683 174.683 177.217 -2.534 RESID 24 (A): CA 51.712 51.712 49.518 2.194 RESID 24 (A): CB 20.149 20.149 21.096 -0.947 RESID 24 (A): H 8.991 8.991 8.277 0.714 RESID 25 (F): N 124.535 124.535 125.149 -0.614 RESID 25 (F): HA 5.002 5.002 4.712 0.290 RESID 25 (F): C 174.231 174.231 174.540 -0.309 RESID 25 (F): CA 58.196 58.196 59.583 -1.387 RESID 25 (F): CB 40.231 40.231 39.173 1.058 RESID 25 (F): H 9.231 9.231 8.952 0.279 RESID 26 (Y): N 121.986 121.986 122.560 -0.574 RESID 26 (Y): HA 5.112 5.112 4.791 0.321 RESID 26 (Y): C 170.727 170.727 174.761 -4.034 RESID 26 (Y): CA 55.240 55.240 55.959 -0.719 RESID 26 (Y): CB 43.023 43.023 43.252 -0.229 RESID 26 (Y): H 8.869 8.869 8.589 0.280 RESID 27 (A): N 117.474 117.474 120.129 -2.655 RESID 27 (A): HA 4.329 4.329 4.488 -0.159 RESID 27 (A): C 178.755 178.755 176.230 2.525 RESID 27 (A): CA 50.966 50.966 51.067 -0.101 RESID 27 (A): CB 22.735 22.735 20.730 2.005 RESID 27 (A): H 6.235 6.235 7.612 -1.377 RESID 28 (T): N 119.624 119.624 112.086 7.538 RESID 28 (T): HA 3.907 3.907 4.145 -0.238 RESID 28 (T): C 174.360 174.360 174.524 -0.164 RESID 28 (T): CA 65.865 65.865 63.907 1.958 RESID 28 (T): CB 69.336 69.336 68.542 0.794 RESID 28 (T): H 10.381 10.381 8.239 2.142 RESID 29 (W): N 115.983 115.983 120.368 -4.385 RESID 29 (W): HA 4.590 4.590 5.022 -0.432 RESID 29 (W): CA 53.924 53.924 54.400 -0.476 RESID 29 (W): CB 29.460 29.460 28.124 1.336 RESID 29 (W): H 6.472 6.472 6.732 -0.260 RESID 30 (C): HA 3.857 3.857 4.887 -1.030 RESID 30 (C): CA 58.536 58.536 58.132 0.404 RESID 30 (C): CB 37.005 37.005 29.621 7.384 RESID 31 (G): CA 48.989 48.989 47.350 1.639 RESID 32 (P): HA 4.398 4.398 4.335 0.063 RESID 32 (P): C 177.189 177.189 178.493 -1.304 RESID 32 (P): CA 65.366 65.366 64.773 0.593 RESID 32 (P): CB 32.289 32.289 31.140 1.149 RESID 33 (C): N 111.468 111.468 114.285 -2.817 RESID 33 (C): HA 4.223 4.223 3.598 0.625 RESID 33 (C): CA 65.801 65.801 62.666 3.135 RESID 33 (C): CB 34.949 34.949 26.008 8.941 RESID 33 (C): H 7.991 7.991 8.422 -0.431 RESID 34 (K): HA 3.968 3.968 4.023 -0.055 RESID 34 (K): C 178.052 178.052 178.266 -0.214 RESID 34 (K): CA 59.661 59.661 58.770 0.891 RESID 34 (K): CB 32.513 32.513 31.986 0.527 RESID 35 (M): N 117.236 117.236 115.882 1.354 RESID 35 (M): HA 4.194 4.194 4.256 -0.062 RESID 35 (M): C 177.451 177.451 178.447 -0.996 RESID 35 (M): CA 57.938 57.938 58.356 -0.418 RESID 35 (M): CB 32.628 32.628 32.927 -0.299 RESID 35 (M): H 7.326 7.326 7.516 -0.190 RESID 36 (I): N 113.758 113.758 118.630 -4.872 RESID 36 (I): HA 4.345 4.345 3.934 0.411 RESID 36 (I): C 176.183 176.183 176.531 -0.348 RESID 36 (I): CA 60.656 60.656 62.450 -1.794 RESID 36 (I): CB 39.657 39.657 37.178 2.479 RESID 36 (I): H 7.315 7.315 7.934 -0.619 RESID 37 (A): N 126.738 126.738 124.986 1.752 RESID 37 (A): HA 4.095 4.095 4.419 -0.324 RESID 37 (A): CA 57.562 57.562 56.366 1.196 RESID 37 (A): CB 15.912 15.912 16.696 -0.784 RESID 37 (A): H 7.447 7.447 7.571 -0.124 RESID 38 (P): HA 4.270 4.270 4.258 0.012 RESID 38 (P): C 178.922 178.922 178.509 0.413 RESID 38 (P): CA 65.743 65.743 65.379 0.363 RESID 38 (P): CB 31.224 31.224 31.378 -0.154 RESID 39 (M): N 118.310 118.310 117.939 0.371 RESID 39 (M): HA 3.859 3.859 3.901 -0.042 RESID 39 (M): C 174.441 174.441 178.301 -3.860 RESID 39 (M): CA 58.390 58.390 57.824 0.566 RESID 39 (M): CB 31.394 31.394 31.419 -0.025 RESID 39 (M): H 7.063 7.063 7.306 -0.243 RESID 40 (I): N 119.013 119.013 118.316 0.697 RESID 40 (I): HA 3.595 3.595 3.447 0.148 RESID 40 (I): C 177.267 177.267 178.088 -0.821 RESID 40 (I): CA 64.393 64.393 64.429 -0.036 RESID 40 (I): CB 36.259 36.259 37.413 -1.154 RESID 40 (I): H 7.752 7.752 8.605 -0.853 RESID 41 (E): N 119.530 119.530 121.080 -1.550 RESID 41 (E): HA 3.572 3.572 3.785 -0.213 RESID 41 (E): C 179.597 179.597 178.478 1.119 RESID 41 (E): CA 59.878 59.878 59.638 0.240 RESID 41 (E): CB 29.900 29.900 29.228 0.672 RESID 41 (E): H 7.442 7.442 7.707 -0.265 RESID 42 (K): N 122.053 122.053 120.187 1.866 RESID 42 (K): HA 3.932 3.932 4.006 -0.074 RESID 42 (K): C 179.390 179.390 179.236 0.154 RESID 42 (K): CA 59.532 59.532 59.231 0.301 RESID 42 (K): CB 31.281 31.281 32.158 -0.877 RESID 42 (K): H 7.428 7.428 7.821 -0.393 RESID 43 (F): N 120.250 120.250 117.928 2.322 RESID 43 (F): HA 4.639 4.639 4.217 0.422 RESID 43 (F): C 177.337 177.337 176.192 1.145 RESID 43 (F): CA 59.331 59.331 57.299 2.032 RESID 43 (F): CB 37.737 37.737 37.630 0.107 RESID 43 (F): H 8.337 8.337 8.128 0.209 RESID 44 (S): N 117.203 117.203 113.926 3.277 RESID 44 (S): HA 2.967 2.967 2.975 -0.008 RESID 44 (S): C 174.934 174.934 175.096 -0.162 RESID 44 (S): CA 61.159 61.159 59.841 1.318 RESID 44 (S): CB 62.353 62.353 61.988 0.365 RESID 44 (S): H 7.754 7.754 7.466 0.288 RESID 45 (E): N 121.664 121.664 119.577 2.087 RESID 45 (E): HA 4.049 4.049 4.119 -0.070 RESID 45 (E): C 177.360 177.360 177.088 0.272 RESID 45 (E): CA 57.739 57.739 56.881 0.858 RESID 45 (E): CB 30.191 30.191 29.566 0.625 RESID 45 (E): H 6.884 6.884 7.497 -0.613 RESID 46 (Q): N 118.766 118.766 116.366 2.400 RESID 46 (Q): HA 3.948 3.948 4.287 -0.339 RESID 46 (Q): C 177.431 177.431 176.180 1.251 RESID 46 (Q): CA 58.372 58.372 55.558 2.814 RESID 46 (Q): CB 30.160 30.160 29.763 0.397 RESID 46 (Q): H 7.551 7.551 7.036 0.515 RESID 47 (Y): N 117.012 117.012 119.872 -2.860 RESID 47 (Y): HA 4.971 4.971 4.826 0.145 RESID 47 (Y): CA 56.523 56.523 54.016 2.507 RESID 47 (Y): CB 38.479 38.479 36.887 1.592 RESID 47 (Y): H 7.426 7.426 7.151 0.275 RESID 48 (P): HA 4.388 4.388 4.408 -0.020 RESID 48 (P): C 176.927 176.927 177.284 -0.357 RESID 48 (P): CA 65.425 65.425 64.515 0.910 RESID 48 (P): CB 32.619 32.619 32.204 0.415 RESID 49 (Q): N 120.194 120.194 116.773 3.421 RESID 49 (Q): HA 4.369 4.369 4.453 -0.084 RESID 49 (Q): C 174.438 174.438 174.828 -0.390 RESID 49 (Q): CA 56.832 56.832 55.465 1.367 RESID 49 (Q): CB 28.164 28.164 28.741 -0.577 RESID 49 (Q): H 9.624 9.624 8.552 1.072 RESID 50 (A): N 128.180 128.180 122.518 5.662 RESID 50 (A): HA 5.048 5.048 4.431 0.617 RESID 50 (A): C 174.685 174.685 176.620 -1.935 RESID 50 (A): CA 50.518 50.518 50.946 -0.428 RESID 50 (A): CB 22.754 22.754 20.889 1.865 RESID 50 (A): H 8.179 8.179 7.734 0.445 RESID 51 (D): N 121.032 121.032 119.713 1.319 RESID 51 (D): HA 5.102 5.102 4.664 0.438 RESID 51 (D): C 174.171 174.171 174.348 -0.177 RESID 51 (D): CA 53.515 53.515 53.583 -0.068 RESID 51 (D): CB 44.782 44.782 44.187 0.595 RESID 51 (D): H 8.435 8.435 8.561 -0.126 RESID 52 (F): N 121.696 121.696 119.148 2.548 RESID 52 (F): HA 5.172 5.172 5.280 -0.108 RESID 52 (F): C 174.110 174.110 173.472 0.638 RESID 52 (F): CA 57.189 57.189 55.307 1.881 RESID 52 (F): CB 42.291 42.291 39.967 2.325 RESID 52 (F): H 8.983 8.983 7.318 1.665 RESID 53 (Y): N 122.042 122.042 120.961 1.081 RESID 53 (Y): HA 5.495 5.495 5.255 0.240 RESID 53 (Y): C 174.002 174.002 175.390 -1.388 RESID 53 (Y): CA 56.214 56.214 55.954 0.260 RESID 53 (Y): CB 46.407 46.407 42.562 3.845 RESID 53 (Y): H 9.362 9.362 9.167 0.195 RESID 54 (K): N 116.808 116.808 119.928 -3.120 RESID 54 (K): HA 5.505 5.505 4.810 0.695 RESID 54 (K): C 172.792 172.792 174.431 -1.639 RESID 54 (K): CA 53.943 53.943 55.782 -1.839 RESID 54 (K): CB 36.950 36.950 36.139 0.811 RESID 54 (K): H 8.463 8.463 8.926 -0.463 RESID 55 (L): N 123.826 123.826 121.688 2.138 RESID 55 (L): HA 4.472 4.472 4.473 -0.001 RESID 55 (L): C 171.652 171.652 174.829 -3.177 RESID 55 (L): CA 55.906 55.906 52.944 2.962 RESID 55 (L): CB 46.528 46.528 45.099 1.429 RESID 55 (L): H 8.688 8.688 8.627 0.061 RESID 56 (D): N 127.169 127.169 117.840 9.329 RESID 56 (D): HA 4.130 4.130 4.953 -0.823 RESID 56 (D): C 177.692 177.692 176.514 1.178 RESID 56 (D): CA 54.074 54.074 53.260 0.815 RESID 56 (D): CB 41.388 41.388 42.798 -1.410 RESID 56 (D): H 8.595 8.595 8.253 0.342 RESID 57 (V): N 123.562 123.562 115.442 8.120 RESID 57 (V): HA 3.491 3.491 4.098 -0.607 RESID 57 (V): C 175.413 175.413 176.293 -0.880 RESID 57 (V): CA 65.095 65.095 64.388 0.707 RESID 57 (V): CB 31.658 31.658 31.767 -0.109 RESID 57 (V): H 8.712 8.712 8.755 -0.043 RESID 58 (D): N 120.070 120.070 118.723 1.347 RESID 58 (D): HA 4.827 4.827 4.503 0.325 RESID 58 (D): C 177.131 177.131 177.514 -0.383 RESID 58 (D): CA 57.693 57.693 56.890 0.803 RESID 58 (D): CB 40.827 40.827 41.108 -0.281 RESID 58 (D): H 8.670 8.670 8.379 0.291 RESID 59 (E): N 120.889 120.889 117.727 3.162 RESID 59 (E): HA 4.358 4.358 4.409 -0.051 RESID 59 (E): C 176.606 176.606 177.870 -1.264 RESID 59 (E): CA 57.881 57.881 57.006 0.875 RESID 59 (E): CB 32.138 32.138 31.156 0.982 RESID 59 (E): H 7.616 7.616 8.345 -0.729 RESID 60 (L): N 122.457 122.457 121.480 0.977 RESID 60 (L): HA 4.916 4.916 4.702 0.214 RESID 60 (L): C 176.538 176.538 176.927 -0.389 RESID 60 (L): CA 52.864 52.864 53.067 -0.203 RESID 60 (L): CB 42.270 42.270 38.954 3.316 RESID 60 (L): H 7.690 7.690 8.609 -0.919 RESID 61 (G): N 112.065 112.065 109.441 2.624 RESID 61 (G): C 175.917 175.917 175.489 0.428 RESID 61 (G): CA 48.760 48.760 46.979 1.781 RESID 61 (G): H 8.267 8.267 7.724 0.543 RESID 62 (D): N 120.904 120.904 120.769 0.135 RESID 62 (D): HA 4.302 4.302 4.472 -0.170 RESID 62 (D): C 178.355 178.355 177.978 0.377 RESID 62 (D): CA 57.045 57.045 57.383 -0.338 RESID 62 (D): CB 39.646 39.646 40.671 -1.025 RESID 62 (D): H 9.155 9.155 8.153 1.002 RESID 63 (V): N 121.465 121.465 120.162 1.303 RESID 63 (V): HA 3.310 3.310 3.743 -0.433 RESID 63 (V): C 178.724 178.724 177.254 1.470 RESID 63 (V): CA 65.878 65.878 65.669 0.209 RESID 63 (V): CB 31.718 31.718 31.399 0.319 RESID 63 (V): H 7.263 7.263 8.155 -0.892 RESID 64 (A): N 123.341 123.341 121.775 1.566 RESID 64 (A): HA 3.774 3.774 3.572 0.202 RESID 64 (A): C 177.984 177.984 179.520 -1.536 RESID 64 (A): CA 56.326 56.326 55.245 1.081 RESID 64 (A): CB 18.296 18.296 18.229 0.067 RESID 64 (A): H 7.248 7.248 7.819 -0.571 RESID 65 (Q): N 118.749 118.749 116.475 2.274 RESID 65 (Q): HA 4.013 4.013 4.151 -0.138 RESID 65 (Q): CA 59.524 59.524 57.849 1.675 RESID 65 (Q): CB 28.802 28.802 28.272 0.530 RESID 65 (Q): H 8.276 8.276 7.831 0.445 RESID 66 (K): N 120.950 120.950 121.033 -0.083 RESID 66 (K): HA 4.033 4.033 4.086 -0.053 RESID 66 (K): C 176.439 176.439 178.020 -1.581 RESID 66 (K): CA 59.276 59.276 58.937 0.339 RESID 66 (K): CB 32.706 32.706 32.294 0.413 RESID 66 (K): H 7.984 7.984 8.215 -0.231 RESID 67 (N): N 115.512 115.512 114.747 0.765 RESID 67 (N): HA 4.698 4.698 4.974 -0.276 RESID 67 (N): C 171.075 171.075 173.743 -2.668 RESID 67 (N): CA 54.555 54.555 53.289 1.266 RESID 67 (N): CB 40.572 40.572 38.911 1.661 RESID 67 (N): H 7.052 7.052 7.682 -0.630 RESID 68 (E): N 115.540 115.540 116.322 -0.782 RESID 68 (E): HA 3.724 3.724 3.841 -0.117 RESID 68 (E): C 175.135 175.135 175.148 -0.013 RESID 68 (E): CA 57.472 57.472 56.782 0.689 RESID 68 (E): CB 27.320 27.320 27.362 -0.042 RESID 68 (E): H 7.708 7.708 7.540 0.168 RESID 69 (V): N 121.037 121.037 119.849 1.188 RESID 69 (V): HA 3.891 3.891 3.776 0.115 RESID 69 (V): C 174.845 174.845 175.823 -0.978 RESID 69 (V): CA 63.315 63.315 63.659 -0.344 RESID 69 (V): CB 31.259 31.259 31.072 0.187 RESID 69 (V): H 7.786 7.786 8.260 -0.474 RESID 70 (S): N 123.071 123.071 122.052 1.019 RESID 70 (S): HA 4.453 4.453 4.664 -0.211 RESID 70 (S): C 172.450 172.450 173.279 -0.829 RESID 70 (S): CA 58.194 58.194 58.082 0.112 RESID 70 (S): CB 65.148 65.148 63.709 1.439 RESID 70 (S): H 8.556 8.556 8.734 -0.178 RESID 71 (A): N 127.000 127.000 123.565 3.435 RESID 71 (A): HA 4.554 4.554 4.610 -0.056 RESID 71 (A): C 175.018 175.018 174.867 0.151 RESID 71 (A): CA 51.898 51.898 52.507 -0.609 RESID 71 (A): CB 21.560 21.560 21.003 0.557 RESID 71 (A): H 7.884 7.884 7.528 0.356 RESID 72 (M): N 120.240 120.240 120.107 0.133 RESID 72 (M): HA 4.827 4.827 5.030 -0.203 RESID 72 (M): CA 57.888 57.888 52.168 5.720 RESID 72 (M): CB 36.102 36.102 32.724 3.378 RESID 72 (M): H 8.664 8.664 8.399 0.265 RESID 73 (P): HA 4.988 4.988 5.159 -0.171 RESID 73 (P): C 175.162 175.162 176.154 -0.992 RESID 73 (P): CA 64.042 64.042 61.523 2.519 RESID 73 (P): CB 35.151 35.151 33.491 1.660 RESID 74 (T): N 114.942 114.942 115.301 -0.359 RESID 74 (T): HA 4.995 4.995 4.653 0.342 RESID 74 (T): C 170.891 170.891 173.882 -2.991 RESID 74 (T): CA 63.926 63.926 62.464 1.462 RESID 74 (T): CB 73.856 73.856 70.607 3.249 RESID 74 (T): H 7.490 7.490 8.331 -0.841 RESID 75 (L): N 132.149 132.149 129.547 2.602 RESID 75 (L): HA 5.493 5.493 4.813 0.680 RESID 75 (L): C 174.331 174.331 174.688 -0.357 RESID 75 (L): CA 53.852 53.852 54.254 -0.402 RESID 75 (L): CB 45.160 45.160 42.032 3.128 RESID 75 (L): H 9.427 9.427 8.942 0.485 RESID 76 (L): N 124.814 124.814 125.557 -0.743 RESID 76 (L): HA 4.932 4.932 4.748 0.184 RESID 76 (L): C 173.732 173.732 175.647 -1.915 RESID 76 (L): CA 54.032 54.032 53.774 0.258 RESID 76 (L): CB 46.726 46.726 43.586 3.140 RESID 76 (L): H 9.240 9.240 8.325 0.915 RESID 77 (L): N 123.770 123.770 120.784 2.986 RESID 77 (L): HA 5.251 5.251 5.182 0.069 RESID 77 (L): C 174.442 174.442 176.110 -1.668 RESID 77 (L): CA 55.087 55.087 53.627 1.460 RESID 77 (L): CB 43.250 43.250 42.019 1.232 RESID 77 (L): H 8.175 8.175 7.983 0.192 RESID 78 (F): N 122.975 122.975 123.905 -0.930 RESID 78 (F): HA 5.397 5.397 4.935 0.462 RESID 78 (F): C 173.920 173.920 174.907 -0.987 RESID 78 (F): CA 56.867 56.867 57.352 -0.485 RESID 78 (F): CB 44.858 44.858 43.008 1.850 RESID 78 (F): H 9.742 9.742 9.378 0.364 RESID 79 (K): N 118.164 118.164 121.857 -3.693 RESID 79 (K): HA 4.817 4.817 5.297 -0.480 RESID 79 (K): C 177.194 177.194 176.295 0.899 RESID 79 (K): CA 57.980 57.980 54.876 3.104 RESID 79 (K): CB 37.031 37.031 34.779 2.252 RESID 79 (K): H 8.745 8.745 8.718 0.027 RESID 80 (N): N 126.660 126.660 125.342 1.318 RESID 80 (N): HA 4.291 4.291 4.301 -0.010 RESID 80 (N): C 174.868 174.868 175.882 -1.014 RESID 80 (N): CA 54.925 54.925 54.110 0.815 RESID 80 (N): CB 38.055 38.055 36.301 1.754 RESID 80 (N): H 8.893 8.893 9.405 -0.512 RESID 81 (G): N 103.991 103.991 105.734 -1.743 RESID 81 (G): C 172.724 172.724 174.370 -1.646 RESID 81 (G): CA 46.145 46.145 45.786 0.359 RESID 81 (G): H 8.639 8.639 8.825 -0.186 RESID 82 (K): N 120.266 120.266 120.078 0.188 RESID 82 (K): HA 4.937 4.937 4.427 0.510 RESID 82 (K): C 174.364 174.364 175.951 -1.587 RESID 82 (K): CA 55.602 55.602 55.528 0.074 RESID 82 (K): CB 35.830 35.830 33.630 2.200 RESID 82 (K): H 7.576 7.576 8.224 -0.648 RESID 83 (E): N 126.445 126.445 116.822 9.623 RESID 83 (E): HA 3.867 3.867 4.024 -0.157 RESID 83 (E): C 176.728 176.728 174.230 2.498 RESID 83 (E): CA 57.345 57.345 57.496 -0.151 RESID 83 (E): CB 30.927 30.927 29.869 1.058 RESID 83 (E): H 8.819 8.819 7.938 0.881 RESID 84 (V): N 123.147 123.147 119.546 3.601 RESID 84 (V): HA 4.417 4.417 4.234 0.183 RESID 84 (V): C 175.128 175.128 173.837 1.291 RESID 84 (V): CA 61.453 61.453 61.690 -0.237 RESID 84 (V): CB 33.692 33.692 34.416 -0.724 RESID 84 (V): H 9.258 9.258 8.687 0.571 RESID 85 (A): N 122.281 122.281 120.347 1.934 RESID 85 (A): HA 4.414 4.414 4.556 -0.142 RESID 85 (A): C 173.291 173.291 174.384 -1.093 RESID 85 (A): CA 53.133 53.133 51.367 1.766 RESID 85 (A): CB 22.544 22.544 21.206 1.338 RESID 85 (A): H 7.573 7.573 7.647 -0.074 RESID 86 (K): N 120.704 120.704 121.275 -0.571 RESID 86 (K): HA 4.933 4.933 4.521 0.412 RESID 86 (K): C 174.506 174.506 174.279 0.227 RESID 86 (K): CA 55.860 55.860 55.574 0.286 RESID 86 (K): CB 35.979 35.979 34.565 1.414 RESID 86 (K): H 8.014 8.014 8.293 -0.279 RESID 87 (V): N 126.817 126.817 126.099 0.718 RESID 87 (V): HA 4.276 4.276 4.412 -0.136 RESID 87 (V): C 174.002 174.002 173.934 0.068 RESID 87 (V): CA 62.070 62.070 61.135 0.935 RESID 87 (V): CB 34.958 34.958 36.062 -1.104 RESID 87 (V): H 9.186 9.186 8.797 0.389 RESID 88 (V): N 129.683 129.683 126.113 3.570 RESID 88 (V): HA 4.446 4.446 4.407 0.039 RESID 88 (V): C 175.594 175.594 175.242 0.352 RESID 88 (V): CA 62.462 62.462 61.188 1.274 RESID 88 (V): CB 33.275 33.275 31.396 1.879 RESID 88 (V): H 9.026 9.026 8.516 0.510 RESID 89 (G): N 114.918 114.918 113.455 1.463 RESID 89 (G): CA 44.014 44.014 45.368 -1.354 RESID 89 (G): H 8.298 8.298 7.642 0.656 RESID 90 (A): HA 4.227 4.227 4.295 -0.068 RESID 90 (A): C 174.279 174.279 177.302 -3.023 RESID 90 (A): CA 50.915 50.915 52.210 -1.295 RESID 90 (A): CB 18.480 18.480 17.825 0.655 RESID 91 (N): N 121.022 121.022 121.830 -0.808 RESID 91 (N): HA 5.114 5.114 5.041 0.073 RESID 91 (N): CA 50.500 50.500 50.545 -0.045 RESID 91 (N): CB 39.514 39.514 38.644 0.870 RESID 91 (N): H 7.360 7.360 7.991 -0.631 RESID 92 (P): HA 4.116 4.116 4.353 -0.237 RESID 92 (P): CA 63.392 63.392 64.953 -1.561 RESID 93 (A): HA 4.074 4.074 4.431 -0.357 RESID 93 (A): C 179.673 179.673 178.723 0.950 RESID 93 (A): CA 55.353 55.353 53.865 1.488 RESID 93 (A): CB 18.455 18.455 18.500 -0.045 RESID 94 (A): N 121.514 121.514 120.393 1.121 RESID 94 (A): HA 4.064 4.064 4.236 -0.172 RESID 94 (A): C 180.373 180.373 179.225 1.148 RESID 94 (A): CA 55.418 55.418 53.954 1.464 RESID 94 (A): CB 19.268 19.268 18.440 0.828 RESID 94 (A): H 7.228 7.228 7.963 -0.735 RESID 95 (I): N 120.330 120.330 119.963 0.367 RESID 95 (I): HA 3.358 3.358 3.773 -0.415 RESID 95 (I): C 175.639 175.639 177.005 -1.366 RESID 95 (I): CA 66.564 66.564 62.985 3.579 RESID 95 (I): CB 38.854 38.854 38.149 0.705 RESID 95 (I): H 7.738 7.738 8.029 -0.291 RESID 96 (K): N 119.846 119.846 118.803 1.043 RESID 96 (K): HA 3.144 3.144 3.959 -0.815 RESID 96 (K): C 177.288 177.288 179.138 -1.850 RESID 96 (K): CA 60.420 60.420 59.233 1.187 RESID 96 (K): CB 32.612 32.612 31.358 1.254 RESID 96 (K): H 8.087 8.087 7.655 0.432 RESID 97 (Q): N 116.484 116.484 119.585 -3.101 RESID 97 (Q): HA 3.848 3.848 4.055 -0.207 RESID 97 (Q): C 177.461 177.461 178.131 -0.670 RESID 97 (Q): CA 59.069 59.069 59.003 0.066 RESID 97 (Q): CB 28.799 28.799 28.342 0.457 RESID 97 (Q): H 7.700 7.700 7.646 0.054 RESID 98 (A): N 121.852 121.852 121.250 0.602 RESID 98 (A): HA 3.921 3.921 4.114 -0.193 RESID 98 (A): C 174.452 174.452 179.889 -5.437 RESID 98 (A): CA 55.207 55.207 54.770 0.438 RESID 98 (A): CB 18.356 18.356 18.613 -0.257 RESID 98 (A): H 7.456 7.456 7.604 -0.148 RESID 99 (I): N 118.810 118.810 118.281 0.529 RESID 99 (I): HA 3.037 3.037 3.851 -0.814 RESID 99 (I): C 176.476 176.476 177.025 -0.549 RESID 99 (I): CA 65.925 65.925 62.330 3.595 RESID 99 (I): CB 38.622 38.622 37.202 1.420 RESID 99 (I): H 7.692 7.692 8.510 -0.818 RESID 100 (A): N 120.478 120.478 120.878 -0.400 RESID 100 (A): HA 3.713 3.713 4.231 -0.518 RESID 100 (A): C 179.910 179.910 178.592 1.318 RESID 100 (A): CA 55.491 55.491 53.667 1.824 RESID 100 (A): CB 18.656 18.656 19.326 -0.670 RESID 100 (A): H 8.164 8.164 8.069 0.095 RESID 101 (A): N 116.616 116.616 120.919 -4.303 RESID 101 (A): HA 4.084 4.084 4.080 0.004 RESID 101 (A): C 177.705 177.705 178.954 -1.249 RESID 101 (A): CA 54.113 54.113 54.147 -0.034 RESID 101 (A): CB 19.576 19.576 19.291 0.284 RESID 101 (A): H 7.649 7.649 7.859 -0.210 RESID 102 (N): N 114.293 114.293 116.135 -1.842 RESID 102 (N): HA 4.753 4.753 4.618 0.135 RESID 102 (N): C 172.210 172.210 176.119 -3.909 RESID 102 (N): CA 54.809 54.809 53.978 0.830 RESID 102 (N): CB 43.388 43.388 39.532 3.856 RESID 102 (N): H 7.110 7.110 7.972 -0.862 N HA C CA CB H RESID 3 (T): 6.169 -0.432 -0.666 1.819 -0.190 -0.350 RESID 4 (Q): 5.226 -0.178 1.162 0.715 0.356 0.639 RESID 5 (F): 2.977 0.130 -1.210 2.082 0.287 0.090 RESID 6 (K): 2.872 0.129 0.488 -0.032 0.253 0.419 RESID 7 (T): -2.020 0.078 -1.462 -0.581 1.010 -0.112 RESID 8 (A): -2.207 -0.257 -0.745 -0.268 0.641 0.139 RESID 9 (S): -0.522 0.003 0.120 -0.156 0.350 -0.481 RESID 10 (E): 1.947 -0.087 0.113 1.456 2.861 0.095 RESID 11 (F): -0.367 -0.541 0.468 0.144 -1.152 -1.152 RESID 12 (D): -0.363 0.051 -0.074 -0.397 0.423 -0.969 RESID 13 (S): -1.675 -0.084 0.423 0.644 0.373 -0.218 RESID 14 (A): 2.270 0.002 0.158 0.062 0.438 0.683 RESID 15 (I): -6.332 -0.138 -1.228 0.362 1.188 -0.599 RESID 16 (A): 1.965 -0.318 -1.210 0.000 0.331 -0.857 RESID 17 (Q): -2.887 -0.178 0.055 1.897 4.508 -0.381 RESID 18 (D): 3.023 0.133 -1.065 ----- -0.820 -0.008 RESID 19 (K): 1.268 -0.134 -1.843 0.646 -0.439 0.593 RESID 20 (L): -1.462 0.149 -1.272 3.164 0.493 -0.072 RESID 21 (V): 1.372 -0.130 -0.871 0.990 1.315 0.242 RESID 22 (V): 1.652 -0.539 0.417 1.543 0.158 0.249 RESID 23 (V): -4.905 -0.679 -0.189 1.348 -0.661 1.320 RESID 24 (A): 3.029 -0.653 -2.534 2.194 -0.947 0.714 RESID 25 (F): -0.614 0.290 -0.309 -1.387 1.058 0.279 RESID 26 (Y): -0.574 0.321 -4.034 -0.719 -0.229 0.280 RESID 27 (A): -2.655 -0.159 2.525 -0.101 2.005 -1.377 RESID 28 (T): 7.538 -0.238 -0.164 1.958 0.794 2.142 RESID 29 (W): -4.385 -0.432 ----- -0.476 1.336 -0.260 RESID 30 (C): ----- -1.030 ----- 0.404 7.384 ----- RESID 31 (G): ----- ----- ----- 1.639 ----- ----- RESID 32 (P): ----- 0.063 -1.304 0.593 1.149 ----- RESID 33 (C): -2.817 0.625 ----- 3.135 8.941 -0.431 RESID 34 (K): ----- -0.055 -0.214 0.891 0.527 ----- RESID 35 (M): 1.354 -0.062 -0.996 -0.418 -0.299 -0.190 RESID 36 (I): -4.872 0.411 -0.348 -1.794 2.479 -0.619 RESID 37 (A): 1.752 -0.324 ----- 1.196 -0.784 -0.124 RESID 38 (P): ----- 0.012 0.413 0.363 -0.154 ----- RESID 39 (M): 0.371 -0.042 -3.860 0.566 -0.025 -0.243 RESID 40 (I): 0.697 0.148 -0.821 -0.036 -1.154 -0.853 RESID 41 (E): -1.550 -0.213 1.119 0.240 0.672 -0.265 RESID 42 (K): 1.866 -0.074 0.154 0.301 -0.877 -0.393 RESID 43 (F): 2.322 0.422 1.145 2.032 0.107 0.209 RESID 44 (S): 3.277 -0.008 -0.162 1.318 0.365 0.288 RESID 45 (E): 2.087 -0.070 0.272 0.858 0.625 -0.613 RESID 46 (Q): 2.400 -0.339 1.251 2.814 0.397 0.515 RESID 47 (Y): -2.860 0.145 ----- 2.507 1.592 0.275 RESID 48 (P): ----- -0.020 -0.357 0.910 0.415 ----- RESID 49 (Q): 3.421 -0.084 -0.390 1.367 -0.577 1.072 RESID 50 (A): 5.662 0.617 -1.935 -0.428 1.865 0.445 RESID 51 (D): 1.319 0.438 -0.177 -0.068 0.595 -0.126 RESID 52 (F): 2.548 -0.108 0.638 1.881 2.325 1.665 RESID 53 (Y): 1.081 0.240 -1.388 0.260 3.845 0.195 RESID 54 (K): -3.120 0.695 -1.639 -1.839 0.811 -0.463 RESID 55 (L): 2.138 -0.001 -3.177 2.962 1.429 0.061 RESID 56 (D): 9.329 -0.823 1.178 0.815 -1.410 0.342 RESID 57 (V): 8.120 -0.607 -0.880 0.707 -0.109 -0.043 RESID 58 (D): 1.347 0.325 -0.383 0.803 -0.281 0.291 RESID 59 (E): 3.162 -0.051 -1.264 0.875 0.982 -0.729 RESID 60 (L): 0.977 0.214 -0.389 -0.203 3.316 -0.919 RESID 61 (G): 2.624 ----- 0.428 1.781 ----- 0.543 RESID 62 (D): 0.135 -0.170 0.377 -0.338 -1.025 1.002 RESID 63 (V): 1.303 -0.433 1.470 0.209 0.319 -0.892 RESID 64 (A): 1.566 0.202 -1.536 1.081 0.067 -0.571 RESID 65 (Q): 2.274 -0.138 ----- 1.675 0.530 0.445 RESID 66 (K): -0.083 -0.053 -1.581 0.339 0.413 -0.231 RESID 67 (N): 0.765 -0.276 -2.668 1.266 1.661 -0.630 RESID 68 (E): -0.782 -0.117 -0.013 0.689 -0.042 0.168 RESID 69 (V): 1.188 0.115 -0.978 -0.344 0.187 -0.474 RESID 70 (S): 1.019 -0.211 -0.829 0.112 1.439 -0.178 RESID 71 (A): 3.435 -0.056 0.151 -0.609 0.557 0.356 RESID 72 (M): 0.133 -0.203 ----- 5.720 3.378 0.265 RESID 73 (P): ----- -0.171 -0.992 2.519 1.660 ----- RESID 74 (T): -0.359 0.342 -2.991 1.462 3.249 -0.841 RESID 75 (L): 2.602 0.680 -0.357 -0.402 3.128 0.485 RESID 76 (L): -0.743 0.184 -1.915 0.258 3.140 0.915 RESID 77 (L): 2.986 0.069 -1.668 1.460 1.232 0.192 RESID 78 (F): -0.930 0.462 -0.987 -0.485 1.850 0.364 RESID 79 (K): -3.693 -0.480 0.899 3.104 2.252 0.027 RESID 80 (N): 1.318 -0.010 -1.014 0.815 1.754 -0.512 RESID 81 (G): -1.743 ----- -1.646 0.359 ----- -0.186 RESID 82 (K): 0.188 0.510 -1.587 0.074 2.200 -0.648 RESID 83 (E): 9.623 -0.157 2.498 -0.151 1.058 0.881 RESID 84 (V): 3.601 0.183 1.291 -0.237 -0.724 0.571 RESID 85 (A): 1.934 -0.142 -1.093 1.766 1.338 -0.074 RESID 86 (K): -0.571 0.412 0.227 0.286 1.414 -0.279 RESID 87 (V): 0.718 -0.136 0.068 0.935 -1.104 0.389 RESID 88 (V): 3.570 0.039 0.352 1.274 1.879 0.510 RESID 89 (G): 1.463 ----- ----- -1.354 ----- 0.656 RESID 90 (A): ----- -0.068 -3.023 -1.295 0.655 ----- RESID 91 (N): -0.808 0.073 ----- -0.045 0.870 -0.631 RESID 92 (P): ----- -0.237 ----- -1.561 ----- ----- RESID 93 (A): ----- -0.357 0.950 1.488 -0.045 ----- RESID 94 (A): 1.121 -0.172 1.148 1.464 0.828 -0.735 RESID 95 (I): 0.367 -0.415 -1.366 3.579 0.705 -0.291 RESID 96 (K): 1.043 -0.815 -1.850 1.187 1.254 0.432 RESID 97 (Q): -3.101 -0.207 -0.670 0.066 0.457 0.054 RESID 98 (A): 0.602 -0.193 -5.437 0.438 -0.257 -0.148 RESID 99 (I): 0.529 -0.814 -0.549 3.595 1.420 -0.818 RESID 100 (A): -0.400 -0.518 1.318 1.824 -0.670 0.095 RESID 101 (A): -4.303 0.004 -1.249 -0.034 0.284 -0.210 RESID 102 (N): -1.842 0.135 -3.909 0.830 3.856 -0.862 DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 91 Average Difference: -0.874 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 105 Average Difference: 0.055 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.527 ppm Count: 89 Average Difference: 0.620 +/- 1.403 ppm DATA CS_STAT_INFO CA RMS: 1.467 ppm Count: 100 Average Difference: -0.770 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.873 ppm Count: 96 Average Difference: -0.943 +/- 1.626 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 91 Average Difference: 0.003 +/- 0.614 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 120.274 5.708 RESID 2 (V): HA 4.054 4.054 4.445 -0.391 RESID 2 (V): CA 61.397 61.397 60.558 0.839 RESID 2 (V): CB 32.844 32.844 33.718 -0.874 RESID 2 (V): H 8.576 8.576 8.208 0.368 RESID 3 (T): N 126.926 126.926 121.155 5.771 RESID 3 (T): HA 4.120 4.120 4.564 -0.444 RESID 3 (T): C 172.671 172.671 173.336 -0.665 RESID 3 (T): CA 64.010 64.010 61.857 2.153 RESID 3 (T): CB 70.030 70.030 70.343 -0.313 RESID 3 (T): H 7.787 7.787 8.233 -0.446 RESID 4 (Q): N 128.743 128.743 122.849 5.894 RESID 4 (Q): HA 4.726 4.726 5.216 -0.490 RESID 4 (Q): C 176.254 176.254 175.387 0.867 RESID 4 (Q): CA 54.925 54.925 54.158 0.767 RESID 4 (Q): CB 30.039 30.039 30.077 -0.038 RESID 4 (Q): H 8.976 8.976 8.322 0.654 RESID 5 (F): N 127.295 127.295 122.983 4.312 RESID 5 (F): HA 4.793 4.793 4.601 0.192 RESID 5 (F): C 175.627 175.627 176.785 -1.158 RESID 5 (F): CA 59.080 59.080 56.269 2.811 RESID 5 (F): CB 41.083 41.083 40.152 0.931 RESID 5 (F): H 8.434 8.434 7.783 0.651 RESID 6 (K): N 120.464 120.464 120.689 -0.225 RESID 6 (K): HA 4.623 4.623 4.327 0.296 RESID 6 (K): C 176.504 176.504 176.010 0.494 RESID 6 (K): CA 56.526 56.526 57.238 -0.712 RESID 6 (K): CB 34.660 34.660 32.938 1.722 RESID 6 (K): H 9.821 9.821 8.666 1.155 RESID 7 (T): N 108.286 108.286 109.225 -0.939 RESID 7 (T): HA 4.738 4.738 4.620 0.118 RESID 7 (T): C 173.410 173.410 174.829 -1.419 RESID 7 (T): CA 59.287 59.287 59.965 -0.679 RESID 7 (T): CB 73.138 73.138 72.099 1.039 RESID 7 (T): H 7.467 7.467 7.440 0.027 RESID 8 (A): N 125.007 125.007 126.412 -1.405 RESID 8 (A): HA 3.705 3.705 4.033 -0.328 RESID 8 (A): C 178.859 178.859 179.892 -1.033 RESID 8 (A): CA 55.453 55.453 55.468 -0.015 RESID 8 (A): CB 18.689 18.689 18.421 0.268 RESID 8 (A): H 9.038 9.038 8.861 0.177 RESID 9 (S): N 113.408 113.408 112.833 0.575 RESID 9 (S): HA 4.124 4.124 4.067 0.057 RESID 9 (S): C 176.575 176.575 176.470 0.105 RESID 9 (S): CA 61.528 61.528 61.741 -0.213 RESID 9 (S): CB 62.703 62.703 62.675 0.028 RESID 9 (S): H 8.159 8.159 8.543 -0.384 RESID 10 (E): N 123.005 123.005 121.368 1.637 RESID 10 (E): HA 3.853 3.853 3.698 0.155 RESID 10 (E): C 178.294 178.294 178.107 0.187 RESID 10 (E): CA 59.266 59.266 58.783 0.483 RESID 10 (E): CB 31.536 31.536 28.901 2.635 RESID 10 (E): H 7.552 7.552 7.392 0.160 RESID 11 (F): N 121.633 121.633 120.008 1.625 RESID 11 (F): HA 2.864 2.864 3.545 -0.681 RESID 11 (F): C 176.786 176.786 176.903 -0.117 RESID 11 (F): CA 61.182 61.182 60.857 0.325 RESID 11 (F): CB 38.202 38.202 39.077 -0.875 RESID 11 (F): H 6.632 6.632 7.499 -0.867 RESID 12 (D): N 118.991 118.991 119.076 -0.085 RESID 12 (D): HA 3.841 3.841 3.793 0.048 RESID 12 (D): C 178.286 178.286 178.431 -0.145 RESID 12 (D): CA 57.547 57.547 57.444 0.103 RESID 12 (D): CB 40.790 40.790 40.499 0.291 RESID 12 (D): H 7.687 7.687 8.688 -1.001 RESID 13 (S): N 112.966 112.966 115.361 -2.395 RESID 13 (S): HA 4.022 4.022 4.064 -0.042 RESID 13 (S): C 175.827 175.827 176.050 -0.223 RESID 13 (S): CA 61.410 61.410 61.479 -0.069 RESID 13 (S): CB 63.499 63.499 62.999 0.500 RESID 13 (S): H 7.563 7.563 7.739 -0.176 RESID 14 (A): N 124.823 124.823 123.564 1.259 RESID 14 (A): HA 4.025 4.025 4.004 0.021 RESID 14 (A): C 179.909 179.909 179.785 0.124 RESID 14 (A): CA 54.710 54.710 54.780 -0.070 RESID 14 (A): CB 19.286 19.286 18.617 0.669 RESID 14 (A): H 7.671 7.671 7.380 0.291 RESID 15 (I): N 108.002 108.002 114.618 -6.616 RESID 15 (I): HA 3.721 3.721 3.783 -0.062 RESID 15 (I): C 175.512 175.512 177.022 -1.510 RESID 15 (I): CA 64.058 64.058 63.969 0.088 RESID 15 (I): CB 38.277 38.277 37.038 1.240 RESID 15 (I): H 7.195 7.195 8.120 -0.925 RESID 16 (A): N 123.051 123.051 121.072 1.979 RESID 16 (A): HA 4.013 4.013 4.149 -0.136 RESID 16 (A): C 176.636 176.636 178.253 -1.617 RESID 16 (A): CA 52.318 52.318 52.571 -0.253 RESID 16 (A): CB 18.956 18.956 18.593 0.363 RESID 16 (A): H 6.623 6.623 7.351 -0.728 RESID 17 (Q): N 116.236 116.236 119.268 -3.032 RESID 17 (Q): HA 4.198 4.198 4.167 0.031 RESID 17 (Q): C 174.965 174.965 174.999 -0.034 RESID 17 (Q): CA 56.422 56.422 55.687 0.735 RESID 17 (Q): CB 34.338 34.338 29.272 5.066 RESID 17 (Q): H 7.140 7.140 7.507 -0.367 RESID 18 (D): N 123.905 123.905 121.421 2.484 RESID 18 (D): HA 4.998 4.998 4.821 0.177 RESID 18 (D): C 174.817 174.817 175.519 -0.702 RESID 18 (D): CB 39.414 39.414 39.771 -0.357 RESID 18 (D): H 8.651 8.651 8.682 -0.031 RESID 19 (K): N 119.499 119.499 116.070 3.429 RESID 19 (K): HA 4.384 4.384 4.522 -0.138 RESID 19 (K): C 172.740 172.740 174.888 -2.148 RESID 19 (K): CA 55.163 55.163 54.142 1.021 RESID 19 (K): CB 34.721 34.721 35.411 -0.690 RESID 19 (K): H 7.950 7.950 7.577 0.373 RESID 20 (L): N 121.877 121.877 123.973 -2.096 RESID 20 (L): HA 4.972 4.972 4.724 0.248 RESID 20 (L): C 173.937 173.937 175.372 -1.435 RESID 20 (L): CA 57.132 57.132 54.981 2.151 RESID 20 (L): CB 42.012 42.012 40.974 1.038 RESID 20 (L): H 8.641 8.641 8.820 -0.179 RESID 21 (V): N 129.812 129.812 129.003 0.809 RESID 21 (V): HA 4.439 4.439 4.619 -0.180 RESID 21 (V): C 173.493 173.493 174.519 -1.026 RESID 21 (V): CA 62.510 62.510 61.821 0.689 RESID 21 (V): CB 34.732 34.732 33.681 1.051 RESID 21 (V): H 9.263 9.263 9.042 0.221 RESID 22 (V): N 131.684 131.684 129.904 1.780 RESID 22 (V): HA 4.408 4.408 5.201 -0.793 RESID 22 (V): C 174.331 174.331 174.234 0.097 RESID 22 (V): CA 61.561 61.561 60.096 1.465 RESID 22 (V): CB 33.630 33.630 33.921 -0.291 RESID 22 (V): H 9.006 9.006 8.926 0.080 RESID 23 (V): N 126.475 126.475 130.832 -4.357 RESID 23 (V): HA 4.422 4.422 5.173 -0.751 RESID 23 (V): C 174.342 174.342 174.298 0.044 RESID 23 (V): CA 61.672 61.672 59.689 1.983 RESID 23 (V): CB 34.042 34.042 34.590 -0.548 RESID 23 (V): H 9.551 9.551 8.320 1.231 RESID 24 (A): N 131.649 131.649 127.159 4.490 RESID 24 (A): HA 4.953 4.953 5.572 -0.619 RESID 24 (A): C 174.683 174.683 176.756 -2.073 RESID 24 (A): CA 51.712 51.712 49.578 2.135 RESID 24 (A): CB 20.149 20.149 22.194 -2.045 RESID 24 (A): H 8.991 8.991 8.365 0.626 RESID 25 (F): N 124.535 124.535 125.140 -0.605 RESID 25 (F): HA 5.002 5.002 4.442 0.560 RESID 25 (F): C 174.231 174.231 174.519 -0.288 RESID 25 (F): CA 58.196 58.196 59.485 -1.289 RESID 25 (F): CB 40.231 40.231 38.710 1.521 RESID 25 (F): H 9.231 9.231 8.559 0.672 RESID 26 (Y): N 121.986 121.986 123.230 -1.244 RESID 26 (Y): HA 5.112 5.112 4.803 0.309 RESID 26 (Y): C 170.727 170.727 174.567 -3.840 RESID 26 (Y): CA 55.240 55.240 54.949 0.291 RESID 26 (Y): CB 43.023 43.023 43.007 0.016 RESID 26 (Y): H 8.869 8.869 9.109 -0.240 RESID 27 (A): N 117.474 117.474 119.645 -2.171 RESID 27 (A): HA 4.329 4.329 4.366 -0.037 RESID 27 (A): C 178.755 178.755 176.339 2.416 RESID 27 (A): CA 50.966 50.966 51.157 -0.191 RESID 27 (A): CB 22.735 22.735 20.884 1.851 RESID 27 (A): H 6.235 6.235 7.991 -1.756 RESID 28 (T): N 119.624 119.624 112.941 6.683 RESID 28 (T): HA 3.907 3.907 4.146 -0.239 RESID 28 (T): C 174.360 174.360 173.720 0.640 RESID 28 (T): CA 65.865 65.865 63.897 1.968 RESID 28 (T): CB 69.336 69.336 68.684 0.652 RESID 28 (T): H 10.381 10.381 7.825 2.556 RESID 29 (W): N 115.983 115.983 121.421 -5.438 RESID 29 (W): HA 4.590 4.590 4.972 -0.382 RESID 29 (W): CA 53.924 53.924 53.955 -0.031 RESID 29 (W): CB 29.460 29.460 27.874 1.586 RESID 29 (W): H 6.472 6.472 6.660 -0.188 RESID 30 (C): HA 3.857 3.857 4.900 -1.043 RESID 30 (C): CA 58.536 58.536 58.000 0.536 RESID 30 (C): CB 37.005 37.005 30.089 6.916 RESID 31 (G): CA 48.989 48.989 47.519 1.470 RESID 32 (P): HA 4.398 4.398 4.326 0.072 RESID 32 (P): C 177.189 177.189 178.447 -1.258 RESID 32 (P): CA 65.366 65.366 65.028 0.339 RESID 32 (P): CB 32.289 32.289 30.969 1.320 RESID 33 (C): N 111.468 111.468 115.350 -3.882 RESID 33 (C): HA 4.223 4.223 3.749 0.474 RESID 33 (C): CA 65.801 65.801 61.989 3.812 RESID 33 (C): CB 34.949 34.949 26.230 8.719 RESID 33 (C): H 7.991 7.991 8.425 -0.434 RESID 34 (K): HA 3.968 3.968 3.992 -0.024 RESID 34 (K): C 178.052 178.052 178.592 -0.540 RESID 34 (K): CA 59.661 59.661 58.902 0.759 RESID 34 (K): CB 32.513 32.513 32.258 0.255 RESID 35 (M): N 117.236 117.236 116.988 0.248 RESID 35 (M): HA 4.194 4.194 4.287 -0.093 RESID 35 (M): C 177.451 177.451 178.456 -1.005 RESID 35 (M): CA 57.938 57.938 58.532 -0.594 RESID 35 (M): CB 32.628 32.628 33.168 -0.540 RESID 35 (M): H 7.326 7.326 7.661 -0.335 RESID 36 (I): N 113.758 113.758 118.164 -4.406 RESID 36 (I): HA 4.345 4.345 4.079 0.266 RESID 36 (I): C 176.183 176.183 176.517 -0.334 RESID 36 (I): CA 60.656 60.656 62.121 -1.465 RESID 36 (I): CB 39.657 39.657 36.866 2.791 RESID 36 (I): H 7.315 7.315 8.522 -1.207 RESID 37 (A): N 126.738 126.738 125.040 1.698 RESID 37 (A): HA 4.095 4.095 4.224 -0.129 RESID 37 (A): CA 57.562 57.562 57.088 0.474 RESID 37 (A): CB 15.912 15.912 16.220 -0.308 RESID 37 (A): H 7.447 7.447 7.673 -0.226 RESID 38 (P): HA 4.270 4.270 4.297 -0.027 RESID 38 (P): C 178.922 178.922 178.774 0.148 RESID 38 (P): CA 65.743 65.743 65.568 0.175 RESID 38 (P): CB 31.224 31.224 31.338 -0.114 RESID 39 (M): N 118.310 118.310 118.144 0.166 RESID 39 (M): HA 3.859 3.859 4.339 -0.480 RESID 39 (M): C 174.441 174.441 179.048 -4.607 RESID 39 (M): CA 58.390 58.390 57.789 0.601 RESID 39 (M): CB 31.394 31.394 31.513 -0.119 RESID 39 (M): H 7.063 7.063 7.356 -0.293 RESID 40 (I): N 119.013 119.013 120.769 -1.756 RESID 40 (I): HA 3.595 3.595 3.972 -0.377 RESID 40 (I): C 177.267 177.267 177.864 -0.597 RESID 40 (I): CA 64.393 64.393 65.468 -1.075 RESID 40 (I): CB 36.259 36.259 37.728 -1.470 RESID 40 (I): H 7.752 7.752 9.081 -1.329 RESID 41 (E): N 119.530 119.530 119.607 -0.077 RESID 41 (E): HA 3.572 3.572 3.901 -0.329 RESID 41 (E): C 179.597 179.597 179.162 0.435 RESID 41 (E): CA 59.878 59.878 59.553 0.325 RESID 41 (E): CB 29.900 29.900 29.492 0.408 RESID 41 (E): H 7.442 7.442 7.776 -0.334 RESID 42 (K): N 122.053 122.053 120.822 1.231 RESID 42 (K): HA 3.932 3.932 3.971 -0.039 RESID 42 (K): C 179.390 179.390 178.805 0.585 RESID 42 (K): CA 59.532 59.532 59.273 0.259 RESID 42 (K): CB 31.281 31.281 32.076 -0.795 RESID 42 (K): H 7.428 7.428 7.615 -0.187 RESID 43 (F): N 120.250 120.250 117.357 2.893 RESID 43 (F): HA 4.639 4.639 4.078 0.561 RESID 43 (F): C 177.337 177.337 176.404 0.933 RESID 43 (F): CA 59.331 59.331 60.686 -1.355 RESID 43 (F): CB 37.737 37.737 38.735 -0.998 RESID 43 (F): H 8.337 8.337 8.488 -0.151 RESID 44 (S): N 117.203 117.203 112.197 5.006 RESID 44 (S): HA 2.967 2.967 3.970 -1.002 RESID 44 (S): C 174.934 174.934 175.694 -0.760 RESID 44 (S): CA 61.159 61.159 60.413 0.746 RESID 44 (S): CB 62.353 62.353 63.311 -0.958 RESID 44 (S): H 7.754 7.754 7.817 -0.063 RESID 45 (E): N 121.664 121.664 120.993 0.671 RESID 45 (E): HA 4.049 4.049 4.202 -0.153 RESID 45 (E): C 177.360 177.360 177.102 0.258 RESID 45 (E): CA 57.739 57.739 58.084 -0.346 RESID 45 (E): CB 30.191 30.191 30.035 0.156 RESID 45 (E): H 6.884 6.884 7.697 -0.813 RESID 46 (Q): N 118.766 118.766 116.147 2.619 RESID 46 (Q): HA 3.948 3.948 4.332 -0.384 RESID 46 (Q): C 177.431 177.431 175.726 1.705 RESID 46 (Q): CA 58.372 58.372 55.252 3.120 RESID 46 (Q): CB 30.160 30.160 28.745 1.415 RESID 46 (Q): H 7.551 7.551 7.106 0.445 RESID 47 (Y): N 117.012 117.012 120.337 -3.325 RESID 47 (Y): HA 4.971 4.971 4.708 0.263 RESID 47 (Y): CA 56.523 56.523 53.270 3.253 RESID 47 (Y): CB 38.479 38.479 37.576 0.903 RESID 47 (Y): H 7.426 7.426 7.342 0.084 RESID 48 (P): HA 4.388 4.388 4.368 0.020 RESID 48 (P): C 176.927 176.927 177.388 -0.461 RESID 48 (P): CA 65.425 65.425 64.318 1.107 RESID 48 (P): CB 32.619 32.619 32.182 0.437 RESID 49 (Q): N 120.194 120.194 116.061 4.133 RESID 49 (Q): HA 4.369 4.369 4.468 -0.099 RESID 49 (Q): C 174.438 174.438 174.847 -0.409 RESID 49 (Q): CA 56.832 56.832 55.381 1.451 RESID 49 (Q): CB 28.164 28.164 29.010 -0.846 RESID 49 (Q): H 9.624 9.624 8.519 1.105 RESID 50 (A): N 128.180 128.180 123.072 5.108 RESID 50 (A): HA 5.048 5.048 4.603 0.445 RESID 50 (A): C 174.685 174.685 176.525 -1.840 RESID 50 (A): CA 50.518 50.518 50.644 -0.126 RESID 50 (A): CB 22.754 22.754 20.516 2.238 RESID 50 (A): H 8.179 8.179 7.602 0.577 RESID 51 (D): N 121.032 121.032 121.957 -0.925 RESID 51 (D): HA 5.102 5.102 4.787 0.315 RESID 51 (D): C 174.171 174.171 174.461 -0.290 RESID 51 (D): CA 53.515 53.515 54.069 -0.554 RESID 51 (D): CB 44.782 44.782 43.460 1.322 RESID 51 (D): H 8.435 8.435 8.410 0.025 RESID 52 (F): N 121.696 121.696 122.753 -1.057 RESID 52 (F): HA 5.172 5.172 5.193 -0.021 RESID 52 (F): C 174.110 174.110 173.460 0.650 RESID 52 (F): CA 57.189 57.189 55.003 2.186 RESID 52 (F): CB 42.291 42.291 41.507 0.784 RESID 52 (F): H 8.983 8.983 8.518 0.465 RESID 53 (Y): N 122.042 122.042 123.933 -1.891 RESID 53 (Y): HA 5.495 5.495 5.098 0.397 RESID 53 (Y): C 174.002 174.002 174.720 -0.718 RESID 53 (Y): CA 56.214 56.214 55.696 0.518 RESID 53 (Y): CB 46.407 46.407 42.035 4.372 RESID 53 (Y): H 9.362 9.362 9.247 0.115 RESID 54 (K): N 116.808 116.808 120.224 -3.416 RESID 54 (K): HA 5.505 5.505 4.596 0.909 RESID 54 (K): C 172.792 172.792 174.714 -1.922 RESID 54 (K): CA 53.943 53.943 53.901 0.042 RESID 54 (K): CB 36.950 36.950 34.886 2.063 RESID 54 (K): H 8.463 8.463 8.729 -0.266 RESID 55 (L): N 123.826 123.826 121.963 1.863 RESID 55 (L): HA 4.472 4.472 4.475 -0.003 RESID 55 (L): C 171.652 171.652 175.599 -3.947 RESID 55 (L): CA 55.906 55.906 53.557 2.349 RESID 55 (L): CB 46.528 46.528 44.147 2.381 RESID 55 (L): H 8.688 8.688 8.851 -0.163 RESID 56 (D): N 127.169 127.169 123.611 3.558 RESID 56 (D): HA 4.130 4.130 4.676 -0.546 RESID 56 (D): C 177.692 177.692 176.931 0.761 RESID 56 (D): CA 54.074 54.074 54.928 -0.854 RESID 56 (D): CB 41.388 41.388 41.016 0.372 RESID 56 (D): H 8.595 8.595 8.948 -0.353 RESID 57 (V): N 123.562 123.562 125.183 -1.621 RESID 57 (V): HA 3.491 3.491 3.870 -0.379 RESID 57 (V): C 175.413 175.413 175.807 -0.394 RESID 57 (V): CA 65.095 65.095 64.899 0.196 RESID 57 (V): CB 31.658 31.658 31.932 -0.274 RESID 57 (V): H 8.712 8.712 8.881 -0.169 RESID 58 (D): N 120.070 120.070 115.989 4.081 RESID 58 (D): HA 4.827 4.827 4.600 0.227 RESID 58 (D): C 177.131 177.131 177.547 -0.416 RESID 58 (D): CA 57.693 57.693 56.455 1.238 RESID 58 (D): CB 40.827 40.827 40.649 0.178 RESID 58 (D): H 8.670 8.670 8.506 0.164 RESID 59 (E): N 120.889 120.889 119.056 1.833 RESID 59 (E): HA 4.358 4.358 4.478 -0.120 RESID 59 (E): C 176.606 176.606 177.863 -1.257 RESID 59 (E): CA 57.881 57.881 56.595 1.286 RESID 59 (E): CB 32.138 32.138 31.539 0.599 RESID 59 (E): H 7.616 7.616 8.083 -0.467 RESID 60 (L): N 122.457 122.457 121.739 0.718 RESID 60 (L): HA 4.916 4.916 4.680 0.236 RESID 60 (L): C 176.538 176.538 176.963 -0.425 RESID 60 (L): CA 52.864 52.864 53.066 -0.202 RESID 60 (L): CB 42.270 42.270 38.836 3.434 RESID 60 (L): H 7.690 7.690 8.595 -0.905 RESID 61 (G): N 112.065 112.065 109.678 2.387 RESID 61 (G): C 175.917 175.917 175.365 0.552 RESID 61 (G): CA 48.760 48.760 46.849 1.911 RESID 61 (G): H 8.267 8.267 7.771 0.496 RESID 62 (D): N 120.904 120.904 120.555 0.349 RESID 62 (D): HA 4.302 4.302 4.506 -0.204 RESID 62 (D): C 178.355 178.355 178.108 0.247 RESID 62 (D): CA 57.045 57.045 58.191 -1.146 RESID 62 (D): CB 39.646 39.646 40.395 -0.749 RESID 62 (D): H 9.155 9.155 8.183 0.972 RESID 63 (V): N 121.465 121.465 119.410 2.055 RESID 63 (V): HA 3.310 3.310 3.832 -0.522 RESID 63 (V): C 178.724 178.724 177.086 1.638 RESID 63 (V): CA 65.878 65.878 65.302 0.576 RESID 63 (V): CB 31.718 31.718 31.334 0.384 RESID 63 (V): H 7.263 7.263 7.869 -0.606 RESID 64 (A): N 123.341 123.341 121.754 1.587 RESID 64 (A): HA 3.774 3.774 3.503 0.271 RESID 64 (A): C 177.984 177.984 179.436 -1.452 RESID 64 (A): CA 56.326 56.326 55.097 1.229 RESID 64 (A): CB 18.296 18.296 18.206 0.090 RESID 64 (A): H 7.248 7.248 7.683 -0.435 RESID 65 (Q): N 118.749 118.749 117.634 1.115 RESID 65 (Q): HA 4.013 4.013 4.022 -0.009 RESID 65 (Q): CA 59.524 59.524 58.552 0.972 RESID 65 (Q): CB 28.802 28.802 28.753 0.049 RESID 65 (Q): H 8.276 8.276 8.041 0.235 RESID 66 (K): N 120.950 120.950 120.933 0.017 RESID 66 (K): HA 4.033 4.033 4.050 -0.017 RESID 66 (K): C 176.439 176.439 178.155 -1.716 RESID 66 (K): CA 59.276 59.276 59.069 0.207 RESID 66 (K): CB 32.706 32.706 32.306 0.400 RESID 66 (K): H 7.984 7.984 8.233 -0.249 RESID 67 (N): N 115.512 115.512 114.309 1.203 RESID 67 (N): HA 4.698 4.698 4.960 -0.262 RESID 67 (N): C 171.075 171.075 173.822 -2.747 RESID 67 (N): CA 54.555 54.555 53.346 1.209 RESID 67 (N): CB 40.572 40.572 39.016 1.556 RESID 67 (N): H 7.052 7.052 7.739 -0.687 RESID 68 (E): N 115.540 115.540 116.263 -0.723 RESID 68 (E): HA 3.724 3.724 3.884 -0.160 RESID 68 (E): C 175.135 175.135 175.049 0.086 RESID 68 (E): CA 57.472 57.472 56.973 0.499 RESID 68 (E): CB 27.320 27.320 27.007 0.313 RESID 68 (E): H 7.708 7.708 7.799 -0.091 RESID 69 (V): N 121.037 121.037 119.540 1.497 RESID 69 (V): HA 3.891 3.891 3.875 0.016 RESID 69 (V): C 174.845 174.845 175.374 -0.529 RESID 69 (V): CA 63.315 63.315 63.446 -0.131 RESID 69 (V): CB 31.259 31.259 31.467 -0.208 RESID 69 (V): H 7.786 7.786 8.412 -0.626 RESID 70 (S): N 123.071 123.071 123.465 -0.394 RESID 70 (S): HA 4.453 4.453 4.536 -0.083 RESID 70 (S): C 172.450 172.450 173.802 -1.352 RESID 70 (S): CA 58.194 58.194 58.446 -0.252 RESID 70 (S): CB 65.148 65.148 64.145 1.003 RESID 70 (S): H 8.556 8.556 8.798 -0.242 RESID 71 (A): N 127.000 127.000 124.075 2.925 RESID 71 (A): HA 4.554 4.554 4.814 -0.260 RESID 71 (A): C 175.018 175.018 175.352 -0.334 RESID 71 (A): CA 51.898 51.898 51.550 0.348 RESID 71 (A): CB 21.560 21.560 20.534 1.026 RESID 71 (A): H 7.884 7.884 8.030 -0.146 RESID 72 (M): N 120.240 120.240 115.942 4.298 RESID 72 (M): HA 4.827 4.827 5.023 -0.196 RESID 72 (M): CA 57.888 57.888 52.859 5.029 RESID 72 (M): CB 36.102 36.102 33.173 2.929 RESID 72 (M): H 8.664 8.664 8.220 0.444 RESID 73 (P): HA 4.988 4.988 5.280 -0.292 RESID 73 (P): C 175.162 175.162 176.858 -1.696 RESID 73 (P): CA 64.042 64.042 62.260 1.782 RESID 73 (P): CB 35.151 35.151 33.025 2.127 RESID 74 (T): N 114.942 114.942 117.181 -2.239 RESID 74 (T): HA 4.995 4.995 4.697 0.298 RESID 74 (T): C 170.891 170.891 173.111 -2.220 RESID 74 (T): CA 63.926 63.926 62.339 1.587 RESID 74 (T): CB 73.856 73.856 70.695 3.161 RESID 74 (T): H 7.490 7.490 8.398 -0.908 RESID 75 (L): N 132.149 132.149 129.285 2.864 RESID 75 (L): HA 5.493 5.493 5.004 0.489 RESID 75 (L): C 174.331 174.331 174.640 -0.309 RESID 75 (L): CA 53.852 53.852 54.064 -0.212 RESID 75 (L): CB 45.160 45.160 42.360 2.800 RESID 75 (L): H 9.427 9.427 9.108 0.319 RESID 76 (L): N 124.814 124.814 125.316 -0.502 RESID 76 (L): HA 4.932 4.932 4.780 0.152 RESID 76 (L): C 173.732 173.732 175.558 -1.826 RESID 76 (L): CA 54.032 54.032 53.709 0.323 RESID 76 (L): CB 46.726 46.726 43.790 2.936 RESID 76 (L): H 9.240 9.240 8.540 0.700 RESID 77 (L): N 123.770 123.770 120.539 3.231 RESID 77 (L): HA 5.251 5.251 5.003 0.248 RESID 77 (L): C 174.442 174.442 176.038 -1.596 RESID 77 (L): CA 55.087 55.087 53.979 1.108 RESID 77 (L): CB 43.250 43.250 41.762 1.488 RESID 77 (L): H 8.175 8.175 8.021 0.154 RESID 78 (F): N 122.975 122.975 124.056 -1.081 RESID 78 (F): HA 5.397 5.397 4.856 0.541 RESID 78 (F): C 173.920 173.920 174.996 -1.076 RESID 78 (F): CA 56.867 56.867 57.409 -0.542 RESID 78 (F): CB 44.858 44.858 43.016 1.843 RESID 78 (F): H 9.742 9.742 9.381 0.361 RESID 79 (K): N 118.164 118.164 121.609 -3.445 RESID 79 (K): HA 4.817 4.817 5.031 -0.214 RESID 79 (K): C 177.194 177.194 176.133 1.061 RESID 79 (K): CA 57.980 57.980 55.356 2.624 RESID 79 (K): CB 37.031 37.031 34.627 2.404 RESID 79 (K): H 8.745 8.745 8.709 0.036 RESID 80 (N): N 126.660 126.660 123.998 2.662 RESID 80 (N): HA 4.291 4.291 4.434 -0.143 RESID 80 (N): C 174.868 174.868 175.168 -0.300 RESID 80 (N): CA 54.925 54.925 54.214 0.711 RESID 80 (N): CB 38.055 38.055 36.283 1.772 RESID 80 (N): H 8.893 8.893 9.511 -0.618 RESID 81 (G): N 103.991 103.991 104.159 -0.168 RESID 81 (G): C 172.724 172.724 174.574 -1.850 RESID 81 (G): CA 46.145 46.145 46.173 -0.028 RESID 81 (G): H 8.639 8.639 8.836 -0.197 RESID 82 (K): N 120.266 120.266 119.427 0.839 RESID 82 (K): HA 4.937 4.937 4.556 0.381 RESID 82 (K): C 174.364 174.364 175.243 -0.879 RESID 82 (K): CA 55.602 55.602 55.170 0.432 RESID 82 (K): CB 35.830 35.830 33.089 2.741 RESID 82 (K): H 7.576 7.576 8.147 -0.571 RESID 83 (E): N 126.445 126.445 116.245 10.200 RESID 83 (E): HA 3.867 3.867 3.839 0.028 RESID 83 (E): C 176.728 176.728 174.233 2.495 RESID 83 (E): CA 57.345 57.345 57.410 -0.065 RESID 83 (E): CB 30.927 30.927 28.799 2.128 RESID 83 (E): H 8.819 8.819 7.979 0.840 RESID 84 (V): N 123.147 123.147 118.137 5.010 RESID 84 (V): HA 4.417 4.417 4.154 0.263 RESID 84 (V): C 175.128 175.128 173.955 1.173 RESID 84 (V): CA 61.453 61.453 61.914 -0.461 RESID 84 (V): CB 33.692 33.692 33.726 -0.034 RESID 84 (V): H 9.258 9.258 8.264 0.994 RESID 85 (A): N 122.281 122.281 121.107 1.174 RESID 85 (A): HA 4.414 4.414 4.591 -0.177 RESID 85 (A): C 173.291 173.291 174.048 -0.757 RESID 85 (A): CA 53.133 53.133 51.696 1.437 RESID 85 (A): CB 22.544 22.544 21.440 1.104 RESID 85 (A): H 7.573 7.573 7.636 -0.063 RESID 86 (K): N 120.704 120.704 121.504 -0.800 RESID 86 (K): HA 4.933 4.933 4.585 0.348 RESID 86 (K): C 174.506 174.506 174.693 -0.187 RESID 86 (K): CA 55.860 55.860 55.786 0.074 RESID 86 (K): CB 35.979 35.979 34.932 1.047 RESID 86 (K): H 8.014 8.014 8.301 -0.287 RESID 87 (V): N 126.817 126.817 126.297 0.520 RESID 87 (V): HA 4.276 4.276 4.566 -0.290 RESID 87 (V): C 174.002 174.002 173.892 0.110 RESID 87 (V): CA 62.070 62.070 61.325 0.744 RESID 87 (V): CB 34.958 34.958 35.750 -0.792 RESID 87 (V): H 9.186 9.186 8.974 0.212 RESID 88 (V): N 129.683 129.683 125.359 4.324 RESID 88 (V): HA 4.446 4.446 4.558 -0.112 RESID 88 (V): C 175.594 175.594 174.461 1.133 RESID 88 (V): CA 62.462 62.462 60.884 1.578 RESID 88 (V): CB 33.275 33.275 32.312 0.963 RESID 88 (V): H 9.026 9.026 8.487 0.539 RESID 89 (G): N 114.918 114.918 116.071 -1.153 RESID 89 (G): CA 44.014 44.014 45.819 -1.805 RESID 89 (G): H 8.298 8.298 8.033 0.265 RESID 90 (A): HA 4.227 4.227 4.006 0.221 RESID 90 (A): C 174.279 174.279 176.146 -1.867 RESID 90 (A): CA 50.915 50.915 53.200 -2.285 RESID 90 (A): CB 18.480 18.480 18.345 0.135 RESID 91 (N): N 121.022 121.022 118.338 2.684 RESID 91 (N): HA 5.114 5.114 4.910 0.204 RESID 91 (N): CA 50.500 50.500 50.543 -0.043 RESID 91 (N): CB 39.514 39.514 38.324 1.190 RESID 91 (N): H 7.360 7.360 8.290 -0.930 RESID 92 (P): HA 4.116 4.116 4.218 -0.102 RESID 92 (P): CA 63.392 63.392 64.950 -1.558 RESID 93 (A): HA 4.074 4.074 4.268 -0.194 RESID 93 (A): C 179.673 179.673 178.623 1.050 RESID 93 (A): CA 55.353 55.353 53.847 1.506 RESID 93 (A): CB 18.455 18.455 18.332 0.123 RESID 94 (A): N 121.514 121.514 120.025 1.489 RESID 94 (A): HA 4.064 4.064 4.173 -0.109 RESID 94 (A): C 180.373 180.373 179.064 1.309 RESID 94 (A): CA 55.418 55.418 53.852 1.566 RESID 94 (A): CB 19.268 19.268 18.359 0.909 RESID 94 (A): H 7.228 7.228 7.915 -0.687 RESID 95 (I): N 120.330 120.330 119.989 0.341 RESID 95 (I): HA 3.358 3.358 3.724 -0.366 RESID 95 (I): C 175.639 175.639 176.871 -1.232 RESID 95 (I): CA 66.564 66.564 62.879 3.685 RESID 95 (I): CB 38.854 38.854 37.923 0.930 RESID 95 (I): H 7.738 7.738 7.516 0.222 RESID 96 (K): N 119.846 119.846 119.012 0.834 RESID 96 (K): HA 3.144 3.144 3.989 -0.845 RESID 96 (K): C 177.288 177.288 178.725 -1.437 RESID 96 (K): CA 60.420 60.420 58.996 1.424 RESID 96 (K): CB 32.612 32.612 31.733 0.879 RESID 96 (K): H 8.087 8.087 7.326 0.761 RESID 97 (Q): N 116.484 116.484 119.295 -2.811 RESID 97 (Q): HA 3.848 3.848 4.058 -0.210 RESID 97 (Q): C 177.461 177.461 178.029 -0.568 RESID 97 (Q): CA 59.069 59.069 58.853 0.216 RESID 97 (Q): CB 28.799 28.799 28.415 0.384 RESID 97 (Q): H 7.700 7.700 7.575 0.125 RESID 98 (A): N 121.852 121.852 121.346 0.506 RESID 98 (A): HA 3.921 3.921 4.078 -0.157 RESID 98 (A): C 174.452 174.452 179.823 -5.371 RESID 98 (A): CA 55.207 55.207 54.775 0.432 RESID 98 (A): CB 18.356 18.356 18.459 -0.103 RESID 98 (A): H 7.456 7.456 7.571 -0.115 RESID 99 (I): N 118.810 118.810 118.498 0.312 RESID 99 (I): HA 3.037 3.037 3.746 -0.709 RESID 99 (I): C 176.476 176.476 177.234 -0.758 RESID 99 (I): CA 65.925 65.925 62.329 3.596 RESID 99 (I): CB 38.622 38.622 37.076 1.546 RESID 99 (I): H 7.692 7.692 8.440 -0.748 RESID 100 (A): N 120.478 120.478 121.060 -0.582 RESID 100 (A): HA 3.713 3.713 4.231 -0.518 RESID 100 (A): C 179.910 179.910 178.808 1.102 RESID 100 (A): CA 55.491 55.491 54.000 1.491 RESID 100 (A): CB 18.656 18.656 18.912 -0.256 RESID 100 (A): H 8.164 8.164 7.864 0.300 RESID 101 (A): N 116.616 116.616 121.146 -4.530 RESID 101 (A): HA 4.084 4.084 4.047 0.037 RESID 101 (A): C 177.705 177.705 178.976 -1.271 RESID 101 (A): CA 54.113 54.113 54.266 -0.153 RESID 101 (A): CB 19.576 19.576 19.245 0.331 RESID 101 (A): H 7.649 7.649 7.878 -0.229 RESID 102 (N): N 114.293 114.293 116.111 -1.818 RESID 102 (N): HA 4.753 4.753 4.622 0.131 RESID 102 (N): C 172.210 172.210 176.348 -4.138 RESID 102 (N): CA 54.809 54.809 53.617 1.192 RESID 102 (N): CB 43.388 43.388 39.438 3.950 RESID 102 (N): H 7.110 7.110 8.076 -0.966 N HA C CA CB H RESID 3 (T): 5.771 -0.444 -0.665 2.153 -0.313 -0.446 RESID 4 (Q): 5.894 -0.490 0.867 0.767 -0.038 0.654 RESID 5 (F): 4.312 0.192 -1.158 2.811 0.931 0.651 RESID 6 (K): -0.225 0.296 0.494 -0.712 1.722 1.155 RESID 7 (T): -0.939 0.118 -1.419 -0.679 1.039 0.027 RESID 8 (A): -1.405 -0.328 -1.033 -0.015 0.268 0.177 RESID 9 (S): 0.575 0.057 0.105 -0.213 0.028 -0.384 RESID 10 (E): 1.637 0.155 0.187 0.483 2.635 0.160 RESID 11 (F): 1.625 -0.681 -0.117 0.325 -0.875 -0.867 RESID 12 (D): -0.085 0.048 -0.145 0.103 0.291 -1.001 RESID 13 (S): -2.395 -0.042 -0.223 -0.069 0.500 -0.176 RESID 14 (A): 1.259 0.021 0.124 -0.070 0.669 0.291 RESID 15 (I): -6.616 -0.062 -1.510 0.088 1.240 -0.925 RESID 16 (A): 1.979 -0.136 -1.617 -0.253 0.363 -0.728 RESID 17 (Q): -3.032 0.031 -0.034 0.735 5.066 -0.367 RESID 18 (D): 2.484 0.177 -0.702 ----- -0.357 -0.031 RESID 19 (K): 3.429 -0.138 -2.148 1.021 -0.690 0.373 RESID 20 (L): -2.096 0.248 -1.435 2.151 1.038 -0.179 RESID 21 (V): 0.809 -0.180 -1.026 0.689 1.051 0.221 RESID 22 (V): 1.780 -0.793 0.097 1.465 -0.291 0.080 RESID 23 (V): -4.357 -0.751 0.044 1.983 -0.548 1.231 RESID 24 (A): 4.490 -0.619 -2.073 2.135 -2.045 0.626 RESID 25 (F): -0.605 0.560 -0.288 -1.289 1.521 0.672 RESID 26 (Y): -1.244 0.309 -3.840 0.291 0.016 -0.240 RESID 27 (A): -2.171 -0.037 2.416 -0.191 1.851 -1.756 RESID 28 (T): 6.683 -0.239 0.640 1.968 0.652 2.556 RESID 29 (W): -5.438 -0.382 ----- -0.031 1.586 -0.188 RESID 30 (C): ----- -1.043 ----- 0.536 6.916 ----- RESID 31 (G): ----- ----- ----- 1.470 ----- ----- RESID 32 (P): ----- 0.072 -1.258 0.339 1.320 ----- RESID 33 (C): -3.882 0.474 ----- 3.812 8.719 -0.434 RESID 34 (K): ----- -0.024 -0.540 0.759 0.255 ----- RESID 35 (M): 0.248 -0.093 -1.005 -0.594 -0.540 -0.335 RESID 36 (I): -4.406 0.266 -0.334 -1.465 2.791 -1.207 RESID 37 (A): 1.698 -0.129 ----- 0.474 -0.308 -0.226 RESID 38 (P): ----- -0.027 0.148 0.175 -0.114 ----- RESID 39 (M): 0.166 -0.480 -4.607 0.601 -0.119 -0.293 RESID 40 (I): -1.756 -0.377 -0.597 -1.075 -1.470 -1.329 RESID 41 (E): -0.077 -0.329 0.435 0.325 0.408 -0.334 RESID 42 (K): 1.231 -0.039 0.585 0.259 -0.795 -0.187 RESID 43 (F): 2.893 0.561 0.933 -1.355 -0.998 -0.151 RESID 44 (S): 5.006 -1.002 -0.760 0.746 -0.958 -0.063 RESID 45 (E): 0.671 -0.153 0.258 -0.346 0.156 -0.813 RESID 46 (Q): 2.619 -0.384 1.705 3.120 1.415 0.445 RESID 47 (Y): -3.325 0.263 ----- 3.253 0.903 0.084 RESID 48 (P): ----- 0.020 -0.461 1.107 0.437 ----- RESID 49 (Q): 4.133 -0.099 -0.409 1.451 -0.846 1.105 RESID 50 (A): 5.108 0.445 -1.840 -0.126 2.238 0.577 RESID 51 (D): -0.925 0.315 -0.290 -0.554 1.322 0.025 RESID 52 (F): -1.057 -0.021 0.650 2.186 0.784 0.465 RESID 53 (Y): -1.891 0.397 -0.718 0.518 4.372 0.115 RESID 54 (K): -3.416 0.909 -1.922 0.042 2.063 -0.266 RESID 55 (L): 1.863 -0.003 -3.947 2.349 2.381 -0.163 RESID 56 (D): 3.558 -0.546 0.761 -0.854 0.372 -0.353 RESID 57 (V): -1.621 -0.379 -0.394 0.196 -0.274 -0.169 RESID 58 (D): 4.081 0.227 -0.416 1.238 0.178 0.164 RESID 59 (E): 1.833 -0.120 -1.257 1.286 0.599 -0.467 RESID 60 (L): 0.718 0.236 -0.425 -0.202 3.434 -0.905 RESID 61 (G): 2.387 ----- 0.552 1.911 ----- 0.496 RESID 62 (D): 0.349 -0.204 0.247 -1.146 -0.749 0.972 RESID 63 (V): 2.055 -0.522 1.638 0.576 0.384 -0.606 RESID 64 (A): 1.587 0.271 -1.452 1.229 0.090 -0.435 RESID 65 (Q): 1.115 -0.009 ----- 0.972 0.049 0.235 RESID 66 (K): 0.017 -0.017 -1.716 0.207 0.400 -0.249 RESID 67 (N): 1.203 -0.262 -2.747 1.209 1.556 -0.687 RESID 68 (E): -0.723 -0.160 0.086 0.499 0.313 -0.091 RESID 69 (V): 1.497 0.016 -0.529 -0.131 -0.208 -0.626 RESID 70 (S): -0.394 -0.083 -1.352 -0.252 1.003 -0.242 RESID 71 (A): 2.925 -0.260 -0.334 0.348 1.026 -0.146 RESID 72 (M): 4.298 -0.196 ----- 5.029 2.929 0.444 RESID 73 (P): ----- -0.292 -1.696 1.782 2.127 ----- RESID 74 (T): -2.239 0.298 -2.220 1.587 3.161 -0.908 RESID 75 (L): 2.864 0.489 -0.309 -0.212 2.800 0.319 RESID 76 (L): -0.502 0.152 -1.826 0.323 2.936 0.700 RESID 77 (L): 3.231 0.248 -1.596 1.108 1.488 0.154 RESID 78 (F): -1.081 0.541 -1.076 -0.542 1.843 0.361 RESID 79 (K): -3.445 -0.214 1.061 2.624 2.404 0.036 RESID 80 (N): 2.662 -0.143 -0.300 0.711 1.772 -0.618 RESID 81 (G): -0.168 ----- -1.850 -0.028 ----- -0.197 RESID 82 (K): 0.839 0.381 -0.879 0.432 2.741 -0.571 RESID 83 (E): 10.200 0.028 2.495 -0.065 2.128 0.840 RESID 84 (V): 5.010 0.263 1.173 -0.461 -0.034 0.994 RESID 85 (A): 1.174 -0.177 -0.757 1.437 1.104 -0.063 RESID 86 (K): -0.800 0.348 -0.187 0.074 1.047 -0.287 RESID 87 (V): 0.520 -0.290 0.110 0.744 -0.792 0.212 RESID 88 (V): 4.324 -0.112 1.133 1.578 0.963 0.539 RESID 89 (G): -1.153 ----- ----- -1.805 ----- 0.265 RESID 90 (A): ----- 0.221 -1.867 -2.285 0.135 ----- RESID 91 (N): 2.684 0.204 ----- -0.043 1.190 -0.930 RESID 92 (P): ----- -0.102 ----- -1.558 ----- ----- RESID 93 (A): ----- -0.194 1.050 1.506 0.123 ----- RESID 94 (A): 1.489 -0.109 1.309 1.566 0.909 -0.687 RESID 95 (I): 0.341 -0.366 -1.232 3.685 0.930 0.222 RESID 96 (K): 0.834 -0.845 -1.437 1.424 0.879 0.761 RESID 97 (Q): -2.811 -0.210 -0.568 0.216 0.384 0.125 RESID 98 (A): 0.506 -0.157 -5.371 0.432 -0.103 -0.115 RESID 99 (I): 0.312 -0.709 -0.758 3.596 1.546 -0.748 RESID 100 (A): -0.582 -0.518 1.102 1.491 -0.256 0.300 RESID 101 (A): -4.530 0.037 -1.271 -0.153 0.331 -0.229 RESID 102 (N): -1.818 0.131 -4.138 1.192 3.950 -0.966 DATA CS_STAT_INFO N RMS: 2.994 ppm Count: 91 Average Difference: -0.719 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 105 Average Difference: 0.052 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.529 ppm Count: 89 Average Difference: 0.626 +/- 1.403 ppm DATA CS_STAT_INFO CA RMS: 1.431 ppm Count: 100 Average Difference: -0.670 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.900 ppm Count: 96 Average Difference: -0.975 +/- 1.640 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 91 Average Difference: 0.046 +/- 0.643 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 123.049 2.933 RESID 2 (V): HA 4.054 4.054 2.375 1.679 RESID 2 (V): CA 61.397 61.397 61.358 0.040 RESID 2 (V): CB 32.844 32.844 31.920 0.924 RESID 2 (V): H 8.576 8.576 8.034 0.542 RESID 3 (T): N 126.926 126.926 123.578 3.348 RESID 3 (T): HA 4.120 4.120 4.106 0.014 RESID 3 (T): C 172.671 172.671 173.210 -0.539 RESID 3 (T): CA 64.010 64.010 63.631 0.379 RESID 3 (T): CB 70.030 70.030 69.778 0.252 RESID 3 (T): H 7.787 7.787 7.613 0.174 RESID 4 (Q): N 128.743 128.743 122.820 5.923 RESID 4 (Q): HA 4.726 4.726 4.526 0.200 RESID 4 (Q): C 176.254 176.254 174.832 1.422 RESID 4 (Q): CA 54.925 54.925 54.389 0.536 RESID 4 (Q): CB 30.039 30.039 30.594 -0.555 RESID 4 (Q): H 8.976 8.976 8.214 0.762 RESID 5 (F): N 127.295 127.295 121.623 5.672 RESID 5 (F): HA 4.793 4.793 4.455 0.338 RESID 5 (F): C 175.627 175.627 176.592 -0.965 RESID 5 (F): CA 59.080 59.080 56.422 2.658 RESID 5 (F): CB 41.083 41.083 41.127 -0.044 RESID 5 (F): H 8.434 8.434 8.358 0.076 RESID 6 (K): N 120.464 120.464 115.971 4.493 RESID 6 (K): HA 4.623 4.623 4.511 0.112 RESID 6 (K): C 176.504 176.504 175.645 0.859 RESID 6 (K): CA 56.526 56.526 56.205 0.322 RESID 6 (K): CB 34.660 34.660 33.849 0.811 RESID 6 (K): H 9.821 9.821 8.582 1.239 RESID 7 (T): N 108.286 108.286 108.769 -0.483 RESID 7 (T): HA 4.738 4.738 4.707 0.031 RESID 7 (T): C 173.410 173.410 174.803 -1.393 RESID 7 (T): CA 59.287 59.287 59.325 -0.038 RESID 7 (T): CB 73.138 73.138 72.404 0.734 RESID 7 (T): H 7.467 7.467 7.437 0.030 RESID 8 (A): N 125.007 125.007 125.875 -0.868 RESID 8 (A): HA 3.705 3.705 4.128 -0.423 RESID 8 (A): C 178.859 178.859 179.894 -1.035 RESID 8 (A): CA 55.453 55.453 55.196 0.257 RESID 8 (A): CB 18.689 18.689 18.195 0.494 RESID 8 (A): H 9.038 9.038 8.975 0.063 RESID 9 (S): N 113.408 113.408 113.273 0.135 RESID 9 (S): HA 4.124 4.124 4.180 -0.056 RESID 9 (S): C 176.575 176.575 176.966 -0.391 RESID 9 (S): CA 61.528 61.528 61.479 0.049 RESID 9 (S): CB 62.703 62.703 62.527 0.176 RESID 9 (S): H 8.159 8.159 8.414 -0.255 RESID 10 (E): N 123.005 123.005 121.333 1.672 RESID 10 (E): HA 3.853 3.853 3.716 0.137 RESID 10 (E): C 178.294 178.294 178.240 0.054 RESID 10 (E): CA 59.266 59.266 58.733 0.533 RESID 10 (E): CB 31.536 31.536 28.878 2.658 RESID 10 (E): H 7.552 7.552 7.585 -0.033 RESID 11 (F): N 121.633 121.633 120.280 1.353 RESID 11 (F): HA 2.864 2.864 3.654 -0.790 RESID 11 (F): C 176.786 176.786 176.787 -0.001 RESID 11 (F): CA 61.182 61.182 60.897 0.285 RESID 11 (F): CB 38.202 38.202 39.216 -1.014 RESID 11 (F): H 6.632 6.632 7.657 -1.025 RESID 12 (D): N 118.991 118.991 119.610 -0.619 RESID 12 (D): HA 3.841 3.841 3.799 0.042 RESID 12 (D): C 178.286 178.286 178.765 -0.479 RESID 12 (D): CA 57.547 57.547 57.748 -0.201 RESID 12 (D): CB 40.790 40.790 40.353 0.437 RESID 12 (D): H 7.687 7.687 8.690 -1.003 RESID 13 (S): N 112.966 112.966 114.786 -1.820 RESID 13 (S): HA 4.022 4.022 4.104 -0.082 RESID 13 (S): C 175.827 175.827 175.865 -0.038 RESID 13 (S): CA 61.410 61.410 61.000 0.410 RESID 13 (S): CB 63.499 63.499 63.121 0.378 RESID 13 (S): H 7.563 7.563 7.995 -0.432 RESID 14 (A): N 124.823 124.823 122.987 1.836 RESID 14 (A): HA 4.025 4.025 4.393 -0.367 RESID 14 (A): C 179.909 179.909 180.262 -0.353 RESID 14 (A): CA 54.710 54.710 54.427 0.283 RESID 14 (A): CB 19.286 19.286 18.692 0.594 RESID 14 (A): H 7.671 7.671 7.088 0.583 RESID 15 (I): N 108.002 108.002 114.521 -6.519 RESID 15 (I): HA 3.721 3.721 3.765 -0.044 RESID 15 (I): C 175.512 175.512 176.841 -1.329 RESID 15 (I): CA 64.058 64.058 63.926 0.132 RESID 15 (I): CB 38.277 38.277 36.939 1.338 RESID 15 (I): H 7.195 7.195 7.889 -0.694 RESID 16 (A): N 123.051 123.051 121.126 1.925 RESID 16 (A): HA 4.013 4.013 4.284 -0.271 RESID 16 (A): C 176.636 176.636 178.051 -1.415 RESID 16 (A): CA 52.318 52.318 52.452 -0.134 RESID 16 (A): CB 18.956 18.956 18.634 0.322 RESID 16 (A): H 6.623 6.623 7.411 -0.788 RESID 17 (Q): N 116.236 116.236 119.237 -3.001 RESID 17 (Q): HA 4.198 4.198 4.241 -0.043 RESID 17 (Q): C 174.965 174.965 175.043 -0.078 RESID 17 (Q): CA 56.422 56.422 55.222 1.200 RESID 17 (Q): CB 34.338 34.338 29.426 4.912 RESID 17 (Q): H 7.140 7.140 7.726 -0.586 RESID 18 (D): N 123.905 123.905 120.294 3.611 RESID 18 (D): HA 4.998 4.998 4.715 0.283 RESID 18 (D): C 174.817 174.817 175.503 -0.686 RESID 18 (D): CB 39.414 39.414 39.604 -0.190 RESID 18 (D): H 8.651 8.651 8.629 0.022 RESID 19 (K): N 119.499 119.499 116.621 2.878 RESID 19 (K): HA 4.384 4.384 4.499 -0.115 RESID 19 (K): C 172.740 172.740 175.180 -2.440 RESID 19 (K): CA 55.163 55.163 54.407 0.756 RESID 19 (K): CB 34.721 34.721 35.385 -0.664 RESID 19 (K): H 7.950 7.950 7.639 0.311 RESID 20 (L): N 121.877 121.877 124.573 -2.696 RESID 20 (L): HA 4.972 4.972 4.658 0.314 RESID 20 (L): C 173.937 173.937 175.272 -1.335 RESID 20 (L): CA 57.132 57.132 54.872 2.260 RESID 20 (L): CB 42.012 42.012 40.918 1.094 RESID 20 (L): H 8.641 8.641 8.923 -0.282 RESID 21 (V): N 129.812 129.812 129.307 0.505 RESID 21 (V): HA 4.439 4.439 4.665 -0.226 RESID 21 (V): C 173.493 173.493 174.634 -1.141 RESID 21 (V): CA 62.510 62.510 62.019 0.491 RESID 21 (V): CB 34.732 34.732 32.798 1.934 RESID 21 (V): H 9.263 9.263 9.175 0.088 RESID 22 (V): N 131.684 131.684 129.475 2.209 RESID 22 (V): HA 4.408 4.408 4.578 -0.170 RESID 22 (V): C 174.331 174.331 173.628 0.703 RESID 22 (V): CA 61.561 61.561 60.361 1.200 RESID 22 (V): CB 33.630 33.630 32.577 1.054 RESID 22 (V): H 9.006 9.006 8.591 0.415 RESID 23 (V): N 126.475 126.475 130.734 -4.259 RESID 23 (V): HA 4.422 4.422 5.355 -0.933 RESID 23 (V): C 174.342 174.342 174.201 0.141 RESID 23 (V): CA 61.672 61.672 60.007 1.665 RESID 23 (V): CB 34.042 34.042 34.851 -0.809 RESID 23 (V): H 9.551 9.551 8.222 1.329 RESID 24 (A): N 131.649 131.649 128.584 3.065 RESID 24 (A): HA 4.953 4.953 5.436 -0.483 RESID 24 (A): C 174.683 174.683 176.970 -2.287 RESID 24 (A): CA 51.712 51.712 49.656 2.056 RESID 24 (A): CB 20.149 20.149 22.148 -1.999 RESID 24 (A): H 8.991 8.991 8.247 0.744 RESID 25 (F): N 124.535 124.535 124.794 -0.259 RESID 25 (F): HA 5.002 5.002 4.488 0.514 RESID 25 (F): C 174.231 174.231 174.560 -0.329 RESID 25 (F): CA 58.196 58.196 59.471 -1.275 RESID 25 (F): CB 40.231 40.231 39.014 1.218 RESID 25 (F): H 9.231 9.231 8.515 0.716 RESID 26 (Y): N 121.986 121.986 123.908 -1.922 RESID 26 (Y): HA 5.112 5.112 4.631 0.481 RESID 26 (Y): C 170.727 170.727 174.347 -3.620 RESID 26 (Y): CA 55.240 55.240 56.911 -1.671 RESID 26 (Y): CB 43.023 43.023 43.460 -0.437 RESID 26 (Y): H 8.869 8.869 9.051 -0.182 RESID 27 (A): N 117.474 117.474 119.998 -2.524 RESID 27 (A): HA 4.329 4.329 4.222 0.107 RESID 27 (A): C 178.755 178.755 176.158 2.597 RESID 27 (A): CA 50.966 50.966 51.392 -0.426 RESID 27 (A): CB 22.735 22.735 20.101 2.634 RESID 27 (A): H 6.235 6.235 8.066 -1.831 RESID 28 (T): N 119.624 119.624 111.611 8.013 RESID 28 (T): HA 3.907 3.907 4.259 -0.352 RESID 28 (T): C 174.360 174.360 174.448 -0.088 RESID 28 (T): CA 65.865 65.865 64.323 1.542 RESID 28 (T): CB 69.336 69.336 68.970 0.366 RESID 28 (T): H 10.381 10.381 8.165 2.216 RESID 29 (W): N 115.983 115.983 120.868 -4.885 RESID 29 (W): HA 4.590 4.590 5.045 -0.455 RESID 29 (W): CA 53.924 53.924 54.902 -0.978 RESID 29 (W): CB 29.460 29.460 27.959 1.502 RESID 29 (W): H 6.472 6.472 7.064 -0.592 RESID 30 (C): HA 3.857 3.857 4.927 -1.070 RESID 30 (C): CA 58.536 58.536 57.134 1.402 RESID 30 (C): CB 37.005 37.005 30.470 6.535 RESID 31 (G): CA 48.989 48.989 46.535 2.454 RESID 32 (P): HA 4.398 4.398 4.255 0.143 RESID 32 (P): C 177.189 177.189 178.276 -1.087 RESID 32 (P): CA 65.366 65.366 64.838 0.527 RESID 32 (P): CB 32.289 32.289 31.278 1.011 RESID 33 (C): N 111.468 111.468 112.114 -0.646 RESID 33 (C): HA 4.223 4.223 3.582 0.641 RESID 33 (C): CA 65.801 65.801 61.364 4.437 RESID 33 (C): CB 34.949 34.949 25.381 9.568 RESID 33 (C): H 7.991 7.991 8.495 -0.504 RESID 34 (K): HA 3.968 3.968 4.009 -0.041 RESID 34 (K): C 178.052 178.052 178.666 -0.614 RESID 34 (K): CA 59.661 59.661 59.165 0.496 RESID 34 (K): CB 32.513 32.513 32.323 0.190 RESID 35 (M): N 117.236 117.236 115.715 1.521 RESID 35 (M): HA 4.194 4.194 4.280 -0.086 RESID 35 (M): C 177.451 177.451 178.342 -0.891 RESID 35 (M): CA 57.938 57.938 58.202 -0.264 RESID 35 (M): CB 32.628 32.628 33.280 -0.652 RESID 35 (M): H 7.326 7.326 7.501 -0.175 RESID 36 (I): N 113.758 113.758 118.827 -5.069 RESID 36 (I): HA 4.345 4.345 3.917 0.428 RESID 36 (I): C 176.183 176.183 176.328 -0.145 RESID 36 (I): CA 60.656 60.656 62.852 -2.196 RESID 36 (I): CB 39.657 39.657 37.247 2.410 RESID 36 (I): H 7.315 7.315 8.087 -0.772 RESID 37 (A): N 126.738 126.738 124.976 1.762 RESID 37 (A): HA 4.095 4.095 4.522 -0.427 RESID 37 (A): CA 57.562 57.562 56.369 1.193 RESID 37 (A): CB 15.912 15.912 16.751 -0.839 RESID 37 (A): H 7.447 7.447 7.529 -0.082 RESID 38 (P): HA 4.270 4.270 4.215 0.055 RESID 38 (P): C 178.922 178.922 178.651 0.271 RESID 38 (P): CA 65.743 65.743 65.524 0.219 RESID 38 (P): CB 31.224 31.224 31.238 -0.014 RESID 39 (M): N 118.310 118.310 118.037 0.273 RESID 39 (M): HA 3.859 3.859 3.842 0.017 RESID 39 (M): C 174.441 174.441 178.356 -3.915 RESID 39 (M): CA 58.390 58.390 57.793 0.597 RESID 39 (M): CB 31.394 31.394 31.268 0.126 RESID 39 (M): H 7.063 7.063 7.195 -0.132 RESID 40 (I): N 119.013 119.013 119.981 -0.968 RESID 40 (I): HA 3.595 3.595 3.444 0.151 RESID 40 (I): C 177.267 177.267 177.825 -0.558 RESID 40 (I): CA 64.393 64.393 65.684 -1.291 RESID 40 (I): CB 36.259 36.259 37.737 -1.478 RESID 40 (I): H 7.752 7.752 8.853 -1.101 RESID 41 (E): N 119.530 119.530 120.438 -0.908 RESID 41 (E): HA 3.572 3.572 3.801 -0.229 RESID 41 (E): C 179.597 179.597 178.507 1.090 RESID 41 (E): CA 59.878 59.878 59.707 0.171 RESID 41 (E): CB 29.900 29.900 29.483 0.417 RESID 41 (E): H 7.442 7.442 7.898 -0.456 RESID 42 (K): N 122.053 122.053 119.423 2.630 RESID 42 (K): HA 3.932 3.932 4.053 -0.121 RESID 42 (K): C 179.390 179.390 179.619 -0.229 RESID 42 (K): CA 59.532 59.532 58.398 1.134 RESID 42 (K): CB 31.281 31.281 31.829 -0.548 RESID 42 (K): H 7.428 7.428 7.469 -0.041 RESID 43 (F): N 120.250 120.250 116.518 3.732 RESID 43 (F): HA 4.639 4.639 4.407 0.232 RESID 43 (F): C 177.337 177.337 176.938 0.399 RESID 43 (F): CA 59.331 59.331 58.326 1.005 RESID 43 (F): CB 37.737 37.737 37.887 -0.150 RESID 43 (F): H 8.337 8.337 7.881 0.456 RESID 44 (S): N 117.203 117.203 112.710 4.493 RESID 44 (S): HA 2.967 2.967 3.463 -0.496 RESID 44 (S): C 174.934 174.934 174.688 0.246 RESID 44 (S): CA 61.159 61.159 59.045 2.114 RESID 44 (S): CB 62.353 62.353 62.925 -0.572 RESID 44 (S): H 7.754 7.754 7.885 -0.131 RESID 45 (E): N 121.664 121.664 118.493 3.171 RESID 45 (E): HA 4.049 4.049 4.293 -0.244 RESID 45 (E): C 177.360 177.360 177.062 0.298 RESID 45 (E): CA 57.739 57.739 56.763 0.976 RESID 45 (E): CB 30.191 30.191 30.354 -0.163 RESID 45 (E): H 6.884 6.884 7.911 -1.027 RESID 46 (Q): N 118.766 118.766 116.904 1.862 RESID 46 (Q): HA 3.948 3.948 4.545 -0.597 RESID 46 (Q): C 177.431 177.431 174.960 2.471 RESID 46 (Q): CA 58.372 58.372 55.059 3.313 RESID 46 (Q): CB 30.160 30.160 29.339 0.821 RESID 46 (Q): H 7.551 7.551 7.312 0.239 RESID 47 (Y): N 117.012 117.012 117.780 -0.768 RESID 47 (Y): HA 4.971 4.971 5.079 -0.108 RESID 47 (Y): CA 56.523 56.523 52.799 3.724 RESID 47 (Y): CB 38.479 38.479 36.630 1.849 RESID 47 (Y): H 7.426 7.426 8.210 -0.784 RESID 48 (P): HA 4.388 4.388 4.121 0.267 RESID 48 (P): C 176.927 176.927 177.212 -0.285 RESID 48 (P): CA 65.425 65.425 65.343 0.083 RESID 48 (P): CB 32.619 32.619 31.716 0.903 RESID 49 (Q): N 120.194 120.194 113.581 6.613 RESID 49 (Q): HA 4.369 4.369 4.351 0.018 RESID 49 (Q): C 174.438 174.438 175.130 -0.692 RESID 49 (Q): CA 56.832 56.832 54.521 2.311 RESID 49 (Q): CB 28.164 28.164 29.076 -0.912 RESID 49 (Q): H 9.624 9.624 8.368 1.256 RESID 50 (A): N 128.180 128.180 122.650 5.530 RESID 50 (A): HA 5.048 5.048 4.483 0.565 RESID 50 (A): C 174.685 174.685 175.922 -1.237 RESID 50 (A): CA 50.518 50.518 50.371 0.147 RESID 50 (A): CB 22.754 22.754 20.993 1.761 RESID 50 (A): H 8.179 8.179 7.262 0.917 RESID 51 (D): N 121.032 121.032 119.989 1.043 RESID 51 (D): HA 5.102 5.102 4.891 0.211 RESID 51 (D): C 174.171 174.171 174.767 -0.596 RESID 51 (D): CA 53.515 53.515 53.137 0.378 RESID 51 (D): CB 44.782 44.782 44.285 0.497 RESID 51 (D): H 8.435 8.435 8.390 0.045 RESID 52 (F): N 121.696 121.696 122.064 -0.368 RESID 52 (F): HA 5.172 5.172 4.957 0.215 RESID 52 (F): C 174.110 174.110 173.388 0.722 RESID 52 (F): CA 57.189 57.189 54.141 3.048 RESID 52 (F): CB 42.291 42.291 38.358 3.933 RESID 52 (F): H 8.983 8.983 9.130 -0.147 RESID 53 (Y): N 122.042 122.042 121.781 0.261 RESID 53 (Y): HA 5.495 5.495 4.832 0.663 RESID 53 (Y): C 174.002 174.002 174.767 -0.765 RESID 53 (Y): CA 56.214 56.214 56.669 -0.455 RESID 53 (Y): CB 46.407 46.407 42.068 4.339 RESID 53 (Y): H 9.362 9.362 8.965 0.397 RESID 54 (K): N 116.808 116.808 122.152 -5.344 RESID 54 (K): HA 5.505 5.505 4.774 0.731 RESID 54 (K): C 172.792 172.792 175.037 -2.245 RESID 54 (K): CA 53.943 53.943 55.368 -1.425 RESID 54 (K): CB 36.950 36.950 35.274 1.676 RESID 54 (K): H 8.463 8.463 8.872 -0.409 RESID 55 (L): N 123.826 123.826 123.590 0.236 RESID 55 (L): HA 4.472 4.472 4.459 0.013 RESID 55 (L): C 171.652 171.652 175.666 -4.014 RESID 55 (L): CA 55.906 55.906 53.650 2.256 RESID 55 (L): CB 46.528 46.528 43.584 2.944 RESID 55 (L): H 8.688 8.688 8.943 -0.255 RESID 56 (D): N 127.169 127.169 119.097 8.072 RESID 56 (D): HA 4.130 4.130 4.760 -0.630 RESID 56 (D): C 177.692 177.692 176.235 1.457 RESID 56 (D): CA 54.074 54.074 53.039 1.035 RESID 56 (D): CB 41.388 41.388 41.391 -0.003 RESID 56 (D): H 8.595 8.595 8.747 -0.152 RESID 57 (V): N 123.562 123.562 124.989 -1.427 RESID 57 (V): HA 3.491 3.491 3.960 -0.469 RESID 57 (V): C 175.413 175.413 176.044 -0.631 RESID 57 (V): CA 65.095 65.095 64.948 0.147 RESID 57 (V): CB 31.658 31.658 32.187 -0.529 RESID 57 (V): H 8.712 8.712 8.641 0.071 RESID 58 (D): N 120.070 120.070 117.799 2.271 RESID 58 (D): HA 4.827 4.827 4.665 0.162 RESID 58 (D): C 177.131 177.131 177.906 -0.775 RESID 58 (D): CA 57.693 57.693 57.052 0.641 RESID 58 (D): CB 40.827 40.827 41.211 -0.384 RESID 58 (D): H 8.670 8.670 8.527 0.143 RESID 59 (E): N 120.889 120.889 117.474 3.415 RESID 59 (E): HA 4.358 4.358 4.450 -0.092 RESID 59 (E): C 176.606 176.606 178.150 -1.544 RESID 59 (E): CA 57.881 57.881 57.078 0.803 RESID 59 (E): CB 32.138 32.138 31.026 1.112 RESID 59 (E): H 7.616 7.616 8.064 -0.448 RESID 60 (L): N 122.457 122.457 121.218 1.239 RESID 60 (L): HA 4.916 4.916 4.669 0.247 RESID 60 (L): C 176.538 176.538 177.009 -0.471 RESID 60 (L): CA 52.864 52.864 53.146 -0.282 RESID 60 (L): CB 42.270 42.270 38.742 3.528 RESID 60 (L): H 7.690 7.690 8.543 -0.853 RESID 61 (G): N 112.065 112.065 109.499 2.566 RESID 61 (G): C 175.917 175.917 175.252 0.665 RESID 61 (G): CA 48.760 48.760 46.860 1.900 RESID 61 (G): H 8.267 8.267 7.783 0.484 RESID 62 (D): N 120.904 120.904 120.744 0.160 RESID 62 (D): HA 4.302 4.302 4.385 -0.083 RESID 62 (D): C 178.355 178.355 178.112 0.243 RESID 62 (D): CA 57.045 57.045 57.189 -0.144 RESID 62 (D): CB 39.646 39.646 40.814 -1.168 RESID 62 (D): H 9.155 9.155 7.989 1.166 RESID 63 (V): N 121.465 121.465 119.312 2.153 RESID 63 (V): HA 3.310 3.310 3.683 -0.373 RESID 63 (V): C 178.724 178.724 176.999 1.725 RESID 63 (V): CA 65.878 65.878 65.534 0.344 RESID 63 (V): CB 31.718 31.718 31.286 0.432 RESID 63 (V): H 7.263 7.263 8.077 -0.814 RESID 64 (A): N 123.341 123.341 121.498 1.843 RESID 64 (A): HA 3.774 3.774 3.096 0.678 RESID 64 (A): C 177.984 177.984 179.487 -1.503 RESID 64 (A): CA 56.326 56.326 54.761 1.565 RESID 64 (A): CB 18.296 18.296 17.606 0.690 RESID 64 (A): H 7.248 7.248 7.436 -0.188 RESID 65 (Q): N 118.749 118.749 116.819 1.930 RESID 65 (Q): HA 4.013 4.013 4.056 -0.043 RESID 65 (Q): CA 59.524 59.524 58.055 1.469 RESID 65 (Q): CB 28.802 28.802 28.115 0.687 RESID 65 (Q): H 8.276 8.276 7.842 0.434 RESID 66 (K): N 120.950 120.950 120.476 0.474 RESID 66 (K): HA 4.033 4.033 4.114 -0.081 RESID 66 (K): C 176.439 176.439 178.090 -1.651 RESID 66 (K): CA 59.276 59.276 59.009 0.267 RESID 66 (K): CB 32.706 32.706 32.242 0.464 RESID 66 (K): H 7.984 7.984 8.016 -0.032 RESID 67 (N): N 115.512 115.512 115.796 -0.284 RESID 67 (N): HA 4.698 4.698 5.053 -0.355 RESID 67 (N): C 171.075 171.075 173.841 -2.766 RESID 67 (N): CA 54.555 54.555 53.305 1.250 RESID 67 (N): CB 40.572 40.572 38.948 1.624 RESID 67 (N): H 7.052 7.052 7.636 -0.584 RESID 68 (E): N 115.540 115.540 115.208 0.332 RESID 68 (E): HA 3.724 3.724 3.938 -0.214 RESID 68 (E): C 175.135 175.135 175.035 0.100 RESID 68 (E): CA 57.472 57.472 57.115 0.357 RESID 68 (E): CB 27.320 27.320 27.233 0.087 RESID 68 (E): H 7.708 7.708 7.702 0.006 RESID 69 (V): N 121.037 121.037 119.338 1.699 RESID 69 (V): HA 3.891 3.891 4.064 -0.173 RESID 69 (V): C 174.845 174.845 175.484 -0.639 RESID 69 (V): CA 63.315 63.315 62.908 0.407 RESID 69 (V): CB 31.259 31.259 31.722 -0.463 RESID 69 (V): H 7.786 7.786 8.155 -0.368 RESID 70 (S): N 123.071 123.071 122.686 0.385 RESID 70 (S): HA 4.453 4.453 4.598 -0.145 RESID 70 (S): C 172.450 172.450 174.425 -1.975 RESID 70 (S): CA 58.194 58.194 58.150 0.044 RESID 70 (S): CB 65.148 65.148 64.041 1.107 RESID 70 (S): H 8.556 8.556 8.791 -0.235 RESID 71 (A): N 127.000 127.000 124.305 2.695 RESID 71 (A): HA 4.554 4.554 4.834 -0.280 RESID 71 (A): C 175.018 175.018 175.443 -0.425 RESID 71 (A): CA 51.898 51.898 51.542 0.356 RESID 71 (A): CB 21.560 21.560 20.567 0.993 RESID 71 (A): H 7.884 7.884 7.886 -0.002 RESID 72 (M): N 120.240 120.240 116.435 3.805 RESID 72 (M): HA 4.827 4.827 4.897 -0.070 RESID 72 (M): CA 57.888 57.888 52.689 5.199 RESID 72 (M): CB 36.102 36.102 33.600 2.502 RESID 72 (M): H 8.664 8.664 8.204 0.460 RESID 73 (P): HA 4.988 4.988 5.002 -0.014 RESID 73 (P): C 175.162 175.162 176.292 -1.130 RESID 73 (P): CA 64.042 64.042 62.518 1.524 RESID 73 (P): CB 35.151 35.151 33.185 1.966 RESID 74 (T): N 114.942 114.942 115.944 -1.002 RESID 74 (T): HA 4.995 4.995 4.724 0.271 RESID 74 (T): C 170.891 170.891 173.110 -2.219 RESID 74 (T): CA 63.926 63.926 62.236 1.690 RESID 74 (T): CB 73.856 73.856 70.935 2.921 RESID 74 (T): H 7.490 7.490 8.211 -0.721 RESID 75 (L): N 132.149 132.149 129.938 2.211 RESID 75 (L): HA 5.493 5.493 5.149 0.344 RESID 75 (L): C 174.331 174.331 174.916 -0.585 RESID 75 (L): CA 53.852 53.852 54.036 -0.184 RESID 75 (L): CB 45.160 45.160 43.572 1.588 RESID 75 (L): H 9.427 9.427 8.909 0.518 RESID 76 (L): N 124.814 124.814 124.861 -0.047 RESID 76 (L): HA 4.932 4.932 4.774 0.158 RESID 76 (L): C 173.732 173.732 175.709 -1.977 RESID 76 (L): CA 54.032 54.032 53.635 0.397 RESID 76 (L): CB 46.726 46.726 43.368 3.358 RESID 76 (L): H 9.240 9.240 9.073 0.167 RESID 77 (L): N 123.770 123.770 121.200 2.570 RESID 77 (L): HA 5.251 5.251 5.471 -0.220 RESID 77 (L): C 174.442 174.442 176.131 -1.689 RESID 77 (L): CA 55.087 55.087 53.628 1.459 RESID 77 (L): CB 43.250 43.250 42.582 0.668 RESID 77 (L): H 8.175 8.175 7.913 0.262 RESID 78 (F): N 122.975 122.975 123.050 -0.075 RESID 78 (F): HA 5.397 5.397 4.883 0.514 RESID 78 (F): C 173.920 173.920 174.806 -0.886 RESID 78 (F): CA 56.867 56.867 57.137 -0.270 RESID 78 (F): CB 44.858 44.858 43.201 1.657 RESID 78 (F): H 9.742 9.742 9.394 0.348 RESID 79 (K): N 118.164 118.164 121.930 -3.766 RESID 79 (K): HA 4.817 4.817 5.028 -0.211 RESID 79 (K): C 177.194 177.194 176.254 0.940 RESID 79 (K): CA 57.980 57.980 55.141 2.839 RESID 79 (K): CB 37.031 37.031 34.590 2.441 RESID 79 (K): H 8.745 8.745 8.738 0.007 RESID 80 (N): N 126.660 126.660 124.653 2.007 RESID 80 (N): HA 4.291 4.291 4.355 -0.064 RESID 80 (N): C 174.868 174.868 175.572 -0.704 RESID 80 (N): CA 54.925 54.925 54.200 0.725 RESID 80 (N): CB 38.055 38.055 36.393 1.662 RESID 80 (N): H 8.893 8.893 9.385 -0.492 RESID 81 (G): N 103.991 103.991 105.224 -1.233 RESID 81 (G): C 172.724 172.724 174.829 -2.105 RESID 81 (G): CA 46.145 46.145 46.308 -0.163 RESID 81 (G): H 8.639 8.639 8.898 -0.259 RESID 82 (K): N 120.266 120.266 119.063 1.203 RESID 82 (K): HA 4.937 4.937 4.526 0.411 RESID 82 (K): C 174.364 174.364 176.044 -1.680 RESID 82 (K): CA 55.602 55.602 54.804 0.798 RESID 82 (K): CB 35.830 35.830 33.103 2.727 RESID 82 (K): H 7.576 7.576 8.347 -0.771 RESID 83 (E): N 126.445 126.445 117.659 8.786 RESID 83 (E): HA 3.867 3.867 3.908 -0.041 RESID 83 (E): C 176.728 176.728 174.108 2.620 RESID 83 (E): CA 57.345 57.345 57.490 -0.145 RESID 83 (E): CB 30.927 30.927 29.758 1.169 RESID 83 (E): H 8.819 8.819 7.906 0.913 RESID 84 (V): N 123.147 123.147 120.675 2.472 RESID 84 (V): HA 4.417 4.417 4.228 0.189 RESID 84 (V): C 175.128 175.128 173.898 1.230 RESID 84 (V): CA 61.453 61.453 62.127 -0.674 RESID 84 (V): CB 33.692 33.692 34.635 -0.943 RESID 84 (V): H 9.258 9.258 8.272 0.986 RESID 85 (A): N 122.281 122.281 121.248 1.033 RESID 85 (A): HA 4.414 4.414 4.560 -0.146 RESID 85 (A): C 173.291 173.291 174.072 -0.781 RESID 85 (A): CA 53.133 53.133 51.540 1.593 RESID 85 (A): CB 22.544 22.544 21.466 1.078 RESID 85 (A): H 7.573 7.573 7.744 -0.171 RESID 86 (K): N 120.704 120.704 121.780 -1.076 RESID 86 (K): HA 4.933 4.933 4.484 0.449 RESID 86 (K): C 174.506 174.506 174.763 -0.257 RESID 86 (K): CA 55.860 55.860 56.040 -0.180 RESID 86 (K): CB 35.979 35.979 34.401 1.578 RESID 86 (K): H 8.014 8.014 8.346 -0.332 RESID 87 (V): N 126.817 126.817 126.728 0.089 RESID 87 (V): HA 4.276 4.276 4.408 -0.132 RESID 87 (V): C 174.002 174.002 174.225 -0.223 RESID 87 (V): CA 62.070 62.070 61.328 0.742 RESID 87 (V): CB 34.958 34.958 34.785 0.173 RESID 87 (V): H 9.186 9.186 8.909 0.277 RESID 88 (V): N 129.683 129.683 126.700 2.983 RESID 88 (V): HA 4.446 4.446 4.367 0.079 RESID 88 (V): C 175.594 175.594 174.678 0.916 RESID 88 (V): CA 62.462 62.462 61.534 0.928 RESID 88 (V): CB 33.275 33.275 32.467 0.808 RESID 88 (V): H 9.026 9.026 8.496 0.530 RESID 89 (G): N 114.918 114.918 115.678 -0.760 RESID 89 (G): CA 44.014 44.014 45.900 -1.886 RESID 89 (G): H 8.298 8.298 7.916 0.382 RESID 90 (A): HA 4.227 4.227 3.947 0.280 RESID 90 (A): C 174.279 174.279 175.353 -1.074 RESID 90 (A): CA 50.915 50.915 53.168 -2.253 RESID 90 (A): CB 18.480 18.480 18.594 -0.114 RESID 91 (N): N 121.022 121.022 118.153 2.869 RESID 91 (N): HA 5.114 5.114 4.954 0.160 RESID 91 (N): CA 50.500 50.500 50.447 0.053 RESID 91 (N): CB 39.514 39.514 38.532 0.982 RESID 91 (N): H 7.360 7.360 8.263 -0.903 RESID 92 (P): HA 4.116 4.116 4.462 -0.346 RESID 92 (P): CA 63.392 63.392 64.791 -1.399 RESID 93 (A): HA 4.074 4.074 4.268 -0.194 RESID 93 (A): C 179.673 179.673 178.365 1.308 RESID 93 (A): CA 55.353 55.353 53.949 1.405 RESID 93 (A): CB 18.455 18.455 18.376 0.079 RESID 94 (A): N 121.514 121.514 120.058 1.456 RESID 94 (A): HA 4.064 4.064 4.213 -0.149 RESID 94 (A): C 180.373 180.373 179.138 1.235 RESID 94 (A): CA 55.418 55.418 53.966 1.452 RESID 94 (A): CB 19.268 19.268 18.407 0.861 RESID 94 (A): H 7.228 7.228 8.028 -0.800 RESID 95 (I): N 120.330 120.330 119.750 0.580 RESID 95 (I): HA 3.358 3.358 3.809 -0.451 RESID 95 (I): C 175.639 175.639 176.852 -1.213 RESID 95 (I): CA 66.564 66.564 62.584 3.981 RESID 95 (I): CB 38.854 38.854 38.043 0.811 RESID 95 (I): H 7.738 7.738 7.747 -0.009 RESID 96 (K): N 119.846 119.846 119.049 0.797 RESID 96 (K): HA 3.144 3.144 3.846 -0.702 RESID 96 (K): C 177.288 177.288 179.193 -1.905 RESID 96 (K): CA 60.420 60.420 58.980 1.440 RESID 96 (K): CB 32.612 32.612 31.223 1.389 RESID 96 (K): H 8.087 8.087 7.653 0.434 RESID 97 (Q): N 116.484 116.484 119.549 -3.065 RESID 97 (Q): HA 3.848 3.848 4.040 -0.192 RESID 97 (Q): C 177.461 177.461 178.071 -0.610 RESID 97 (Q): CA 59.069 59.069 58.825 0.244 RESID 97 (Q): CB 28.799 28.799 28.262 0.537 RESID 97 (Q): H 7.700 7.700 7.561 0.139 RESID 98 (A): N 121.852 121.852 121.658 0.194 RESID 98 (A): HA 3.921 3.921 4.090 -0.169 RESID 98 (A): C 174.452 174.452 180.066 -5.614 RESID 98 (A): CA 55.207 55.207 54.870 0.337 RESID 98 (A): CB 18.356 18.356 18.574 -0.218 RESID 98 (A): H 7.456 7.456 7.569 -0.113 RESID 99 (I): N 118.810 118.810 118.314 0.496 RESID 99 (I): HA 3.037 3.037 3.875 -0.838 RESID 99 (I): C 176.476 176.476 177.125 -0.649 RESID 99 (I): CA 65.925 65.925 63.533 2.392 RESID 99 (I): CB 38.622 38.622 37.270 1.352 RESID 99 (I): H 7.692 7.692 8.782 -1.090 RESID 100 (A): N 120.478 120.478 120.629 -0.151 RESID 100 (A): HA 3.713 3.713 4.253 -0.540 RESID 100 (A): C 179.910 179.910 178.766 1.144 RESID 100 (A): CA 55.491 55.491 53.547 1.944 RESID 100 (A): CB 18.656 18.656 19.329 -0.673 RESID 100 (A): H 8.164 8.164 7.684 0.480 RESID 101 (A): N 116.616 116.616 120.694 -4.078 RESID 101 (A): HA 4.084 4.084 4.067 0.017 RESID 101 (A): C 177.705 177.705 178.979 -1.274 RESID 101 (A): CA 54.113 54.113 54.188 -0.075 RESID 101 (A): CB 19.576 19.576 19.230 0.346 RESID 101 (A): H 7.649 7.649 7.893 -0.244 RESID 102 (N): N 114.293 114.293 116.527 -2.234 RESID 102 (N): HA 4.753 4.753 4.612 0.141 RESID 102 (N): C 172.210 172.210 176.406 -4.196 RESID 102 (N): CA 54.809 54.809 53.855 0.954 RESID 102 (N): CB 43.388 43.388 39.259 4.129 RESID 102 (N): H 7.110 7.110 8.026 -0.916 N HA C CA CB H RESID 3 (T): 3.348 0.014 -0.539 0.379 0.252 0.174 RESID 4 (Q): 5.923 0.200 1.422 0.536 -0.555 0.762 RESID 5 (F): 5.672 0.338 -0.965 2.658 -0.044 0.076 RESID 6 (K): 4.493 0.112 0.859 0.322 0.811 1.239 RESID 7 (T): -0.483 0.031 -1.393 -0.038 0.734 0.030 RESID 8 (A): -0.868 -0.423 -1.035 0.257 0.494 0.063 RESID 9 (S): 0.135 -0.056 -0.391 0.049 0.176 -0.255 RESID 10 (E): 1.672 0.137 0.054 0.533 2.658 -0.033 RESID 11 (F): 1.353 -0.790 -0.001 0.285 -1.014 -1.025 RESID 12 (D): -0.619 0.042 -0.479 -0.201 0.437 -1.003 RESID 13 (S): -1.820 -0.082 -0.038 0.410 0.378 -0.432 RESID 14 (A): 1.836 -0.367 -0.353 0.283 0.594 0.583 RESID 15 (I): -6.519 -0.044 -1.329 0.132 1.338 -0.694 RESID 16 (A): 1.925 -0.271 -1.415 -0.134 0.322 -0.788 RESID 17 (Q): -3.001 -0.043 -0.078 1.200 4.912 -0.586 RESID 18 (D): 3.611 0.283 -0.686 ----- -0.190 0.022 RESID 19 (K): 2.878 -0.115 -2.440 0.756 -0.664 0.311 RESID 20 (L): -2.696 0.314 -1.335 2.260 1.094 -0.282 RESID 21 (V): 0.505 -0.226 -1.141 0.491 1.934 0.088 RESID 22 (V): 2.209 -0.170 0.703 1.200 1.054 0.415 RESID 23 (V): -4.259 -0.933 0.141 1.665 -0.809 1.329 RESID 24 (A): 3.065 -0.483 -2.287 2.056 -1.999 0.744 RESID 25 (F): -0.259 0.514 -0.329 -1.275 1.218 0.716 RESID 26 (Y): -1.922 0.481 -3.620 -1.671 -0.437 -0.182 RESID 27 (A): -2.524 0.107 2.597 -0.426 2.634 -1.831 RESID 28 (T): 8.013 -0.352 -0.088 1.542 0.366 2.216 RESID 29 (W): -4.885 -0.455 ----- -0.978 1.502 -0.592 RESID 30 (C): ----- -1.070 ----- 1.402 6.535 ----- RESID 31 (G): ----- ----- ----- 2.454 ----- ----- RESID 32 (P): ----- 0.143 -1.087 0.527 1.011 ----- RESID 33 (C): -0.646 0.641 ----- 4.437 9.568 -0.504 RESID 34 (K): ----- -0.041 -0.614 0.496 0.190 ----- RESID 35 (M): 1.521 -0.086 -0.891 -0.264 -0.652 -0.175 RESID 36 (I): -5.069 0.428 -0.145 -2.196 2.410 -0.772 RESID 37 (A): 1.762 -0.427 ----- 1.193 -0.839 -0.082 RESID 38 (P): ----- 0.055 0.271 0.219 -0.014 ----- RESID 39 (M): 0.273 0.017 -3.915 0.597 0.126 -0.132 RESID 40 (I): -0.968 0.151 -0.558 -1.291 -1.478 -1.101 RESID 41 (E): -0.908 -0.229 1.090 0.171 0.417 -0.456 RESID 42 (K): 2.630 -0.121 -0.229 1.134 -0.548 -0.041 RESID 43 (F): 3.732 0.232 0.399 1.005 -0.150 0.456 RESID 44 (S): 4.493 -0.496 0.246 2.114 -0.572 -0.131 RESID 45 (E): 3.171 -0.244 0.298 0.976 -0.163 -1.027 RESID 46 (Q): 1.862 -0.597 2.471 3.313 0.821 0.239 RESID 47 (Y): -0.768 -0.108 ----- 3.724 1.849 -0.784 RESID 48 (P): ----- 0.267 -0.285 0.083 0.903 ----- RESID 49 (Q): 6.613 0.018 -0.692 2.311 -0.912 1.256 RESID 50 (A): 5.530 0.565 -1.237 0.147 1.761 0.917 RESID 51 (D): 1.043 0.211 -0.596 0.378 0.497 0.045 RESID 52 (F): -0.368 0.215 0.722 3.048 3.933 -0.147 RESID 53 (Y): 0.261 0.663 -0.765 -0.455 4.339 0.397 RESID 54 (K): -5.344 0.731 -2.245 -1.425 1.676 -0.409 RESID 55 (L): 0.236 0.013 -4.014 2.256 2.944 -0.255 RESID 56 (D): 8.072 -0.630 1.457 1.035 -0.003 -0.152 RESID 57 (V): -1.427 -0.469 -0.631 0.147 -0.529 0.071 RESID 58 (D): 2.271 0.162 -0.775 0.641 -0.384 0.143 RESID 59 (E): 3.415 -0.092 -1.544 0.803 1.112 -0.448 RESID 60 (L): 1.239 0.247 -0.471 -0.282 3.528 -0.853 RESID 61 (G): 2.566 ----- 0.665 1.900 ----- 0.484 RESID 62 (D): 0.160 -0.083 0.243 -0.144 -1.168 1.166 RESID 63 (V): 2.153 -0.373 1.725 0.344 0.432 -0.814 RESID 64 (A): 1.843 0.678 -1.503 1.565 0.690 -0.188 RESID 65 (Q): 1.930 -0.043 ----- 1.469 0.687 0.434 RESID 66 (K): 0.474 -0.081 -1.651 0.267 0.464 -0.032 RESID 67 (N): -0.284 -0.355 -2.766 1.250 1.624 -0.584 RESID 68 (E): 0.332 -0.214 0.100 0.357 0.087 0.006 RESID 69 (V): 1.699 -0.173 -0.639 0.407 -0.463 -0.368 RESID 70 (S): 0.385 -0.145 -1.975 0.044 1.107 -0.235 RESID 71 (A): 2.695 -0.280 -0.425 0.356 0.993 -0.002 RESID 72 (M): 3.805 -0.070 ----- 5.199 2.502 0.460 RESID 73 (P): ----- -0.014 -1.130 1.524 1.966 ----- RESID 74 (T): -1.002 0.271 -2.219 1.690 2.921 -0.721 RESID 75 (L): 2.211 0.344 -0.585 -0.184 1.588 0.518 RESID 76 (L): -0.047 0.158 -1.977 0.397 3.358 0.167 RESID 77 (L): 2.570 -0.220 -1.689 1.459 0.668 0.262 RESID 78 (F): -0.075 0.514 -0.886 -0.270 1.657 0.348 RESID 79 (K): -3.766 -0.211 0.940 2.839 2.441 0.007 RESID 80 (N): 2.007 -0.064 -0.704 0.725 1.662 -0.492 RESID 81 (G): -1.233 ----- -2.105 -0.163 ----- -0.259 RESID 82 (K): 1.203 0.411 -1.680 0.798 2.727 -0.771 RESID 83 (E): 8.786 -0.041 2.620 -0.145 1.169 0.913 RESID 84 (V): 2.472 0.189 1.230 -0.674 -0.943 0.986 RESID 85 (A): 1.033 -0.146 -0.781 1.593 1.078 -0.171 RESID 86 (K): -1.076 0.449 -0.257 -0.180 1.578 -0.332 RESID 87 (V): 0.089 -0.132 -0.223 0.742 0.173 0.277 RESID 88 (V): 2.983 0.079 0.916 0.928 0.808 0.530 RESID 89 (G): -0.760 ----- ----- -1.886 ----- 0.382 RESID 90 (A): ----- 0.280 -1.074 -2.253 -0.114 ----- RESID 91 (N): 2.869 0.160 ----- 0.053 0.982 -0.903 RESID 92 (P): ----- -0.346 ----- -1.399 ----- ----- RESID 93 (A): ----- -0.194 1.308 1.405 0.079 ----- RESID 94 (A): 1.456 -0.149 1.235 1.452 0.861 -0.800 RESID 95 (I): 0.580 -0.451 -1.213 3.981 0.811 -0.009 RESID 96 (K): 0.797 -0.702 -1.905 1.440 1.389 0.434 RESID 97 (Q): -3.065 -0.192 -0.610 0.244 0.537 0.139 RESID 98 (A): 0.194 -0.169 -5.614 0.337 -0.218 -0.113 RESID 99 (I): 0.496 -0.838 -0.649 2.392 1.352 -1.090 RESID 100 (A): -0.151 -0.540 1.144 1.944 -0.673 0.480 RESID 101 (A): -4.078 0.017 -1.274 -0.075 0.346 -0.244 RESID 102 (N): -2.234 0.141 -4.196 0.954 4.129 -0.916 DATA CS_STAT_INFO N RMS: 3.016 ppm Count: 91 Average Difference: -0.905 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 105 Average Difference: 0.015 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.566 ppm Count: 89 Average Difference: 0.624 +/- 1.445 ppm DATA CS_STAT_INFO CA RMS: 1.508 ppm Count: 100 Average Difference: -0.737 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.948 ppm Count: 96 Average Difference: -0.987 +/- 1.688 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 91 Average Difference: 0.037 +/- 0.649 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 125.290 0.692 RESID 2 (V): HA 4.054 4.054 4.460 -0.406 RESID 2 (V): CA 61.397 61.397 61.299 0.098 RESID 2 (V): CB 32.844 32.844 33.559 -0.715 RESID 2 (V): H 8.576 8.576 8.538 0.038 RESID 3 (T): N 126.926 126.926 122.064 4.862 RESID 3 (T): HA 4.120 4.120 4.648 -0.528 RESID 3 (T): C 172.671 172.671 173.110 -0.439 RESID 3 (T): CA 64.010 64.010 61.216 2.794 RESID 3 (T): CB 70.030 70.030 70.706 -0.676 RESID 3 (T): H 7.787 7.787 8.475 -0.688 RESID 4 (Q): N 128.743 128.743 123.547 5.196 RESID 4 (Q): HA 4.726 4.726 4.751 -0.025 RESID 4 (Q): C 176.254 176.254 174.748 1.506 RESID 4 (Q): CA 54.925 54.925 54.542 0.383 RESID 4 (Q): CB 30.039 30.039 29.700 0.339 RESID 4 (Q): H 8.976 8.976 8.332 0.644 RESID 5 (F): N 127.295 127.295 123.620 3.675 RESID 5 (F): HA 4.793 4.793 4.510 0.283 RESID 5 (F): C 175.627 175.627 177.103 -1.476 RESID 5 (F): CA 59.080 59.080 56.671 2.409 RESID 5 (F): CB 41.083 41.083 40.556 0.527 RESID 5 (F): H 8.434 8.434 8.468 -0.034 RESID 6 (K): N 120.464 120.464 117.273 3.191 RESID 6 (K): HA 4.623 4.623 4.432 0.191 RESID 6 (K): C 176.504 176.504 175.467 1.037 RESID 6 (K): CA 56.526 56.526 56.230 0.297 RESID 6 (K): CB 34.660 34.660 33.697 0.963 RESID 6 (K): H 9.821 9.821 8.509 1.312 RESID 7 (T): N 108.286 108.286 109.451 -1.165 RESID 7 (T): HA 4.738 4.738 4.605 0.133 RESID 7 (T): C 173.410 173.410 174.754 -1.344 RESID 7 (T): CA 59.287 59.287 60.196 -0.909 RESID 7 (T): CB 73.138 73.138 72.120 1.018 RESID 7 (T): H 7.467 7.467 7.434 0.033 RESID 8 (A): N 125.007 125.007 125.822 -0.815 RESID 8 (A): HA 3.705 3.705 4.063 -0.358 RESID 8 (A): C 178.859 178.859 179.582 -0.723 RESID 8 (A): CA 55.453 55.453 55.409 0.044 RESID 8 (A): CB 18.689 18.689 18.102 0.588 RESID 8 (A): H 9.038 9.038 8.847 0.191 RESID 9 (S): N 113.408 113.408 113.563 -0.155 RESID 9 (S): HA 4.124 4.124 4.091 0.033 RESID 9 (S): C 176.575 176.575 176.713 -0.138 RESID 9 (S): CA 61.528 61.528 61.827 -0.299 RESID 9 (S): CB 62.703 62.703 62.053 0.650 RESID 9 (S): H 8.159 8.159 8.518 -0.359 RESID 10 (E): N 123.005 123.005 121.508 1.497 RESID 10 (E): HA 3.853 3.853 3.726 0.127 RESID 10 (E): C 178.294 178.294 178.204 0.090 RESID 10 (E): CA 59.266 59.266 58.597 0.669 RESID 10 (E): CB 31.536 31.536 28.867 2.669 RESID 10 (E): H 7.552 7.552 7.441 0.111 RESID 11 (F): N 121.633 121.633 120.004 1.629 RESID 11 (F): HA 2.864 2.864 3.748 -0.884 RESID 11 (F): C 176.786 176.786 176.889 -0.103 RESID 11 (F): CA 61.182 61.182 60.860 0.322 RESID 11 (F): CB 38.202 38.202 39.257 -1.055 RESID 11 (F): H 6.632 6.632 7.506 -0.875 RESID 12 (D): N 118.991 118.991 119.302 -0.311 RESID 12 (D): HA 3.841 3.841 3.798 0.043 RESID 12 (D): C 178.286 178.286 178.395 -0.109 RESID 12 (D): CA 57.547 57.547 57.644 -0.097 RESID 12 (D): CB 40.790 40.790 40.636 0.154 RESID 12 (D): H 7.687 7.687 8.679 -0.992 RESID 13 (S): N 112.966 112.966 115.418 -2.452 RESID 13 (S): HA 4.022 4.022 4.098 -0.076 RESID 13 (S): C 175.827 175.827 175.564 0.263 RESID 13 (S): CA 61.410 61.410 60.905 0.505 RESID 13 (S): CB 63.499 63.499 63.044 0.456 RESID 13 (S): H 7.563 7.563 7.838 -0.275 RESID 14 (A): N 124.823 124.823 124.159 0.664 RESID 14 (A): HA 4.025 4.025 4.349 -0.324 RESID 14 (A): C 179.909 179.909 179.362 0.547 RESID 14 (A): CA 54.710 54.710 54.247 0.463 RESID 14 (A): CB 19.286 19.286 18.929 0.357 RESID 14 (A): H 7.671 7.671 7.187 0.484 RESID 15 (I): N 108.002 108.002 115.535 -7.533 RESID 15 (I): HA 3.721 3.721 3.862 -0.141 RESID 15 (I): C 175.512 175.512 177.000 -1.488 RESID 15 (I): CA 64.058 64.058 63.944 0.114 RESID 15 (I): CB 38.277 38.277 37.002 1.275 RESID 15 (I): H 7.195 7.195 8.120 -0.925 RESID 16 (A): N 123.051 123.051 121.045 2.006 RESID 16 (A): HA 4.013 4.013 4.240 -0.227 RESID 16 (A): C 176.636 176.636 178.040 -1.404 RESID 16 (A): CA 52.318 52.318 52.198 0.120 RESID 16 (A): CB 18.956 18.956 18.610 0.346 RESID 16 (A): H 6.623 6.623 7.545 -0.922 RESID 17 (Q): N 116.236 116.236 118.966 -2.730 RESID 17 (Q): HA 4.198 4.198 4.193 0.005 RESID 17 (Q): C 174.965 174.965 175.173 -0.208 RESID 17 (Q): CA 56.422 56.422 55.471 0.951 RESID 17 (Q): CB 34.338 34.338 29.900 4.438 RESID 17 (Q): H 7.140 7.140 7.893 -0.753 RESID 18 (D): N 123.905 123.905 119.014 4.891 RESID 18 (D): HA 4.998 4.998 4.912 0.086 RESID 18 (D): C 174.817 174.817 175.853 -1.036 RESID 18 (D): CB 39.414 39.414 39.644 -0.230 RESID 18 (D): H 8.651 8.651 8.707 -0.056 RESID 19 (K): N 119.499 119.499 116.722 2.777 RESID 19 (K): HA 4.384 4.384 4.537 -0.153 RESID 19 (K): C 172.740 172.740 174.836 -2.096 RESID 19 (K): CA 55.163 55.163 54.661 0.502 RESID 19 (K): CB 34.721 34.721 35.316 -0.595 RESID 19 (K): H 7.950 7.950 7.624 0.326 RESID 20 (L): N 121.877 121.877 124.053 -2.176 RESID 20 (L): HA 4.972 4.972 4.436 0.536 RESID 20 (L): C 173.937 173.937 174.966 -1.029 RESID 20 (L): CA 57.132 57.132 55.303 1.829 RESID 20 (L): CB 42.012 42.012 41.062 0.950 RESID 20 (L): H 8.641 8.641 8.962 -0.321 RESID 21 (V): N 129.812 129.812 128.844 0.968 RESID 21 (V): HA 4.439 4.439 4.766 -0.327 RESID 21 (V): C 173.493 173.493 174.657 -1.164 RESID 21 (V): CA 62.510 62.510 61.133 1.377 RESID 21 (V): CB 34.732 34.732 32.262 2.470 RESID 21 (V): H 9.263 9.263 9.338 -0.075 RESID 22 (V): N 131.684 131.684 128.961 2.723 RESID 22 (V): HA 4.408 4.408 4.806 -0.398 RESID 22 (V): C 174.331 174.331 173.868 0.463 RESID 22 (V): CA 61.561 61.561 59.733 1.828 RESID 22 (V): CB 33.630 33.630 32.693 0.937 RESID 22 (V): H 9.006 9.006 8.778 0.228 RESID 23 (V): N 126.475 126.475 129.864 -3.389 RESID 23 (V): HA 4.422 4.422 5.026 -0.604 RESID 23 (V): C 174.342 174.342 174.346 -0.004 RESID 23 (V): CA 61.672 61.672 60.029 1.643 RESID 23 (V): CB 34.042 34.042 34.651 -0.609 RESID 23 (V): H 9.551 9.551 8.166 1.385 RESID 24 (A): N 131.649 131.649 129.091 2.558 RESID 24 (A): HA 4.953 4.953 5.558 -0.605 RESID 24 (A): C 174.683 174.683 177.648 -2.965 RESID 24 (A): CA 51.712 51.712 49.342 2.370 RESID 24 (A): CB 20.149 20.149 20.777 -0.628 RESID 24 (A): H 8.991 8.991 8.423 0.568 RESID 25 (F): N 124.535 124.535 126.707 -2.172 RESID 25 (F): HA 5.002 5.002 4.357 0.645 RESID 25 (F): C 174.231 174.231 174.604 -0.373 RESID 25 (F): CA 58.196 58.196 59.154 -0.959 RESID 25 (F): CB 40.231 40.231 38.542 1.689 RESID 25 (F): H 9.231 9.231 8.596 0.635 RESID 26 (Y): N 121.986 121.986 121.382 0.604 RESID 26 (Y): HA 5.112 5.112 4.875 0.237 RESID 26 (Y): C 170.727 170.727 172.355 -1.628 RESID 26 (Y): CA 55.240 55.240 56.767 -1.527 RESID 26 (Y): CB 43.023 43.023 40.777 2.246 RESID 26 (Y): H 8.869 8.869 8.811 0.058 RESID 27 (A): N 117.474 117.474 124.911 -7.437 RESID 27 (A): HA 4.329 4.329 4.480 -0.151 RESID 27 (A): C 178.755 178.755 177.249 1.506 RESID 27 (A): CA 50.966 50.966 49.750 1.216 RESID 27 (A): CB 22.735 22.735 20.866 1.869 RESID 27 (A): H 6.235 6.235 8.691 -2.456 RESID 28 (T): N 119.624 119.624 113.215 6.409 RESID 28 (T): HA 3.907 3.907 4.223 -0.316 RESID 28 (T): C 174.360 174.360 174.970 -0.610 RESID 28 (T): CA 65.865 65.865 63.192 2.673 RESID 28 (T): CB 69.336 69.336 69.017 0.319 RESID 28 (T): H 10.381 10.381 8.329 2.052 RESID 29 (W): N 115.983 115.983 120.333 -4.350 RESID 29 (W): HA 4.590 4.590 4.799 -0.209 RESID 29 (W): CA 53.924 53.924 55.898 -1.974 RESID 29 (W): CB 29.460 29.460 28.574 0.886 RESID 29 (W): H 6.472 6.472 7.288 -0.816 RESID 30 (C): HA 3.857 3.857 5.121 -1.264 RESID 30 (C): CA 58.536 58.536 56.818 1.718 RESID 30 (C): CB 37.005 37.005 29.733 7.272 RESID 31 (G): CA 48.989 48.989 46.738 2.251 RESID 32 (P): HA 4.398 4.398 4.243 0.155 RESID 32 (P): C 177.189 177.189 178.394 -1.205 RESID 32 (P): CA 65.366 65.366 65.242 0.124 RESID 32 (P): CB 32.289 32.289 31.341 0.948 RESID 33 (C): N 111.468 111.468 112.623 -1.155 RESID 33 (C): HA 4.223 4.223 3.866 0.357 RESID 33 (C): CA 65.801 65.801 61.008 4.793 RESID 33 (C): CB 34.949 34.949 26.480 8.469 RESID 33 (C): H 7.991 7.991 8.123 -0.132 RESID 34 (K): HA 3.968 3.968 3.979 -0.011 RESID 34 (K): C 178.052 178.052 178.106 -0.054 RESID 34 (K): CA 59.661 59.661 59.222 0.439 RESID 34 (K): CB 32.513 32.513 32.345 0.168 RESID 35 (M): N 117.236 117.236 115.869 1.367 RESID 35 (M): HA 4.194 4.194 4.251 -0.057 RESID 35 (M): C 177.451 177.451 178.534 -1.083 RESID 35 (M): CA 57.938 57.938 58.307 -0.369 RESID 35 (M): CB 32.628 32.628 33.033 -0.405 RESID 35 (M): H 7.326 7.326 7.587 -0.261 RESID 36 (I): N 113.758 113.758 119.222 -5.464 RESID 36 (I): HA 4.345 4.345 3.892 0.453 RESID 36 (I): C 176.183 176.183 176.688 -0.505 RESID 36 (I): CA 60.656 60.656 62.489 -1.833 RESID 36 (I): CB 39.657 39.657 37.073 2.584 RESID 36 (I): H 7.315 7.315 8.234 -0.919 RESID 37 (A): N 126.738 126.738 125.346 1.392 RESID 37 (A): HA 4.095 4.095 4.024 0.071 RESID 37 (A): CA 57.562 57.562 56.665 0.897 RESID 37 (A): CB 15.912 15.912 16.058 -0.146 RESID 37 (A): H 7.447 7.447 7.824 -0.377 RESID 38 (P): HA 4.270 4.270 4.292 -0.022 RESID 38 (P): C 178.922 178.922 178.790 0.132 RESID 38 (P): CA 65.743 65.743 65.521 0.222 RESID 38 (P): CB 31.224 31.224 31.372 -0.148 RESID 39 (M): N 118.310 118.310 118.338 -0.028 RESID 39 (M): HA 3.859 3.859 4.313 -0.454 RESID 39 (M): C 174.441 174.441 178.963 -4.522 RESID 39 (M): CA 58.390 58.390 58.458 -0.068 RESID 39 (M): CB 31.394 31.394 31.777 -0.383 RESID 39 (M): H 7.063 7.063 7.380 -0.317 RESID 40 (I): N 119.013 119.013 118.277 0.736 RESID 40 (I): HA 3.595 3.595 3.786 -0.191 RESID 40 (I): C 177.267 177.267 178.293 -1.026 RESID 40 (I): CA 64.393 64.393 64.691 -0.298 RESID 40 (I): CB 36.259 36.259 37.467 -1.208 RESID 40 (I): H 7.752 7.752 8.755 -1.003 RESID 41 (E): N 119.530 119.530 120.922 -1.392 RESID 41 (E): HA 3.572 3.572 4.031 -0.459 RESID 41 (E): C 179.597 179.597 178.923 0.674 RESID 41 (E): CA 59.878 59.878 59.199 0.679 RESID 41 (E): CB 29.900 29.900 29.210 0.690 RESID 41 (E): H 7.442 7.442 7.883 -0.441 RESID 42 (K): N 122.053 122.053 120.374 1.679 RESID 42 (K): HA 3.932 3.932 4.031 -0.099 RESID 42 (K): C 179.390 179.390 178.782 0.608 RESID 42 (K): CA 59.532 59.532 59.370 0.162 RESID 42 (K): CB 31.281 31.281 32.231 -0.950 RESID 42 (K): H 7.428 7.428 7.886 -0.458 RESID 43 (F): N 120.250 120.250 118.563 1.687 RESID 43 (F): HA 4.639 4.639 4.262 0.377 RESID 43 (F): C 177.337 177.337 176.664 0.673 RESID 43 (F): CA 59.331 59.331 60.197 -0.866 RESID 43 (F): CB 37.737 37.737 38.694 -0.957 RESID 43 (F): H 8.337 8.337 8.536 -0.199 RESID 44 (S): N 117.203 117.203 113.796 3.407 RESID 44 (S): HA 2.967 2.967 2.679 0.288 RESID 44 (S): C 174.934 174.934 174.804 0.130 RESID 44 (S): CA 61.159 61.159 58.794 2.365 RESID 44 (S): CB 62.353 62.353 62.952 -0.598 RESID 44 (S): H 7.754 7.754 7.403 0.351 RESID 45 (E): N 121.664 121.664 120.413 1.251 RESID 45 (E): HA 4.049 4.049 4.159 -0.110 RESID 45 (E): C 177.360 177.360 176.960 0.400 RESID 45 (E): CA 57.739 57.739 57.809 -0.070 RESID 45 (E): CB 30.191 30.191 30.257 -0.066 RESID 45 (E): H 6.884 6.884 7.542 -0.658 RESID 46 (Q): N 118.766 118.766 117.520 1.246 RESID 46 (Q): HA 3.948 3.948 4.368 -0.420 RESID 46 (Q): C 177.431 177.431 175.100 2.331 RESID 46 (Q): CA 58.372 58.372 55.126 3.246 RESID 46 (Q): CB 30.160 30.160 28.816 1.344 RESID 46 (Q): H 7.551 7.551 7.131 0.420 RESID 47 (Y): N 117.012 117.012 117.340 -0.328 RESID 47 (Y): HA 4.971 4.971 4.983 -0.012 RESID 47 (Y): CA 56.523 56.523 52.741 3.782 RESID 47 (Y): CB 38.479 38.479 36.352 2.127 RESID 47 (Y): H 7.426 7.426 8.049 -0.623 RESID 48 (P): HA 4.388 4.388 4.192 0.196 RESID 48 (P): C 176.927 176.927 176.824 0.103 RESID 48 (P): CA 65.425 65.425 64.980 0.445 RESID 48 (P): CB 32.619 32.619 31.873 0.746 RESID 49 (Q): N 120.194 120.194 114.534 5.660 RESID 49 (Q): HA 4.369 4.369 4.335 0.034 RESID 49 (Q): C 174.438 174.438 174.263 0.175 RESID 49 (Q): CA 56.832 56.832 54.706 2.126 RESID 49 (Q): CB 28.164 28.164 28.793 -0.628 RESID 49 (Q): H 9.624 9.624 8.455 1.169 RESID 50 (A): N 128.180 128.180 122.314 5.866 RESID 50 (A): HA 5.048 5.048 4.563 0.485 RESID 50 (A): C 174.685 174.685 175.813 -1.128 RESID 50 (A): CA 50.518 50.518 50.642 -0.124 RESID 50 (A): CB 22.754 22.754 21.689 1.065 RESID 50 (A): H 8.179 8.179 7.176 1.003 RESID 51 (D): N 121.032 121.032 120.088 0.944 RESID 51 (D): HA 5.102 5.102 5.020 0.082 RESID 51 (D): C 174.171 174.171 174.499 -0.328 RESID 51 (D): CA 53.515 53.515 53.466 0.049 RESID 51 (D): CB 44.782 44.782 44.446 0.336 RESID 51 (D): H 8.435 8.435 8.798 -0.363 RESID 52 (F): N 121.696 121.696 121.701 -0.005 RESID 52 (F): HA 5.172 5.172 5.033 0.139 RESID 52 (F): C 174.110 174.110 174.170 -0.060 RESID 52 (F): CA 57.189 57.189 56.388 0.801 RESID 52 (F): CB 42.291 42.291 41.441 0.850 RESID 52 (F): H 8.983 8.983 8.897 0.086 RESID 53 (Y): N 122.042 122.042 122.214 -0.172 RESID 53 (Y): HA 5.495 5.495 5.372 0.123 RESID 53 (Y): C 174.002 174.002 174.919 -0.917 RESID 53 (Y): CA 56.214 56.214 55.983 0.231 RESID 53 (Y): CB 46.407 46.407 42.501 3.906 RESID 53 (Y): H 9.362 9.362 9.283 0.079 RESID 54 (K): N 116.808 116.808 120.692 -3.884 RESID 54 (K): HA 5.505 5.505 4.847 0.658 RESID 54 (K): C 172.792 172.792 174.844 -2.052 RESID 54 (K): CA 53.943 53.943 55.493 -1.550 RESID 54 (K): CB 36.950 36.950 35.991 0.959 RESID 54 (K): H 8.463 8.463 8.954 -0.491 RESID 55 (L): N 123.826 123.826 124.962 -1.136 RESID 55 (L): HA 4.472 4.472 4.190 0.282 RESID 55 (L): C 171.652 171.652 176.013 -4.361 RESID 55 (L): CA 55.906 55.906 54.287 1.619 RESID 55 (L): CB 46.528 46.528 42.919 3.609 RESID 55 (L): H 8.688 8.688 8.559 0.129 RESID 56 (D): N 127.169 127.169 124.415 2.754 RESID 56 (D): HA 4.130 4.130 4.489 -0.359 RESID 56 (D): C 177.692 177.692 177.047 0.645 RESID 56 (D): CA 54.074 54.074 55.199 -1.125 RESID 56 (D): CB 41.388 41.388 39.943 1.445 RESID 56 (D): H 8.595 8.595 8.684 -0.089 RESID 57 (V): N 123.562 123.562 123.382 0.180 RESID 57 (V): HA 3.491 3.491 3.744 -0.253 RESID 57 (V): C 175.413 175.413 175.679 -0.266 RESID 57 (V): CA 65.095 65.095 64.574 0.521 RESID 57 (V): CB 31.658 31.658 32.122 -0.464 RESID 57 (V): H 8.712 8.712 7.499 1.213 RESID 58 (D): N 120.070 120.070 117.892 2.178 RESID 58 (D): HA 4.827 4.827 4.559 0.268 RESID 58 (D): C 177.131 177.131 177.998 -0.867 RESID 58 (D): CA 57.693 57.693 56.515 1.178 RESID 58 (D): CB 40.827 40.827 41.235 -0.408 RESID 58 (D): H 8.670 8.670 8.114 0.556 RESID 59 (E): N 120.889 120.889 120.216 0.673 RESID 59 (E): HA 4.358 4.358 4.311 0.047 RESID 59 (E): C 176.606 176.606 177.827 -1.221 RESID 59 (E): CA 57.881 57.881 58.034 -0.153 RESID 59 (E): CB 32.138 32.138 30.290 1.848 RESID 59 (E): H 7.616 7.616 7.840 -0.224 RESID 60 (L): N 122.457 122.457 121.006 1.451 RESID 60 (L): HA 4.916 4.916 4.696 0.220 RESID 60 (L): C 176.538 176.538 176.902 -0.364 RESID 60 (L): CA 52.864 52.864 53.021 -0.157 RESID 60 (L): CB 42.270 42.270 39.471 2.800 RESID 60 (L): H 7.690 7.690 8.528 -0.838 RESID 61 (G): N 112.065 112.065 109.423 2.642 RESID 61 (G): C 175.917 175.917 175.521 0.396 RESID 61 (G): CA 48.760 48.760 46.755 2.005 RESID 61 (G): H 8.267 8.267 7.744 0.523 RESID 62 (D): N 120.904 120.904 120.965 -0.061 RESID 62 (D): HA 4.302 4.302 4.433 -0.131 RESID 62 (D): C 178.355 178.355 178.018 0.337 RESID 62 (D): CA 57.045 57.045 57.713 -0.668 RESID 62 (D): CB 39.646 39.646 40.675 -1.029 RESID 62 (D): H 9.155 9.155 8.379 0.776 RESID 63 (V): N 121.465 121.465 119.879 1.586 RESID 63 (V): HA 3.310 3.310 3.824 -0.514 RESID 63 (V): C 178.724 178.724 176.850 1.874 RESID 63 (V): CA 65.878 65.878 65.084 0.794 RESID 63 (V): CB 31.718 31.718 31.927 -0.208 RESID 63 (V): H 7.263 7.263 7.761 -0.498 RESID 64 (A): N 123.341 123.341 121.550 1.791 RESID 64 (A): HA 3.774 3.774 3.363 0.411 RESID 64 (A): C 177.984 177.984 179.497 -1.513 RESID 64 (A): CA 56.326 56.326 55.060 1.266 RESID 64 (A): CB 18.296 18.296 18.121 0.175 RESID 64 (A): H 7.248 7.248 7.683 -0.435 RESID 65 (Q): N 118.749 118.749 117.352 1.397 RESID 65 (Q): HA 4.013 4.013 3.979 0.034 RESID 65 (Q): CA 59.524 59.524 58.508 1.016 RESID 65 (Q): CB 28.802 28.802 28.593 0.209 RESID 65 (Q): H 8.276 8.276 7.871 0.405 RESID 66 (K): N 120.950 120.950 120.720 0.230 RESID 66 (K): HA 4.033 4.033 4.035 -0.002 RESID 66 (K): C 176.439 176.439 178.071 -1.632 RESID 66 (K): CA 59.276 59.276 58.937 0.339 RESID 66 (K): CB 32.706 32.706 32.290 0.416 RESID 66 (K): H 7.984 7.984 7.659 0.325 RESID 67 (N): N 115.512 115.512 114.474 1.038 RESID 67 (N): HA 4.698 4.698 4.880 -0.182 RESID 67 (N): C 171.075 171.075 173.712 -2.637 RESID 67 (N): CA 54.555 54.555 53.278 1.277 RESID 67 (N): CB 40.572 40.572 38.694 1.878 RESID 67 (N): H 7.052 7.052 7.512 -0.460 RESID 68 (E): N 115.540 115.540 115.669 -0.129 RESID 68 (E): HA 3.724 3.724 3.821 -0.097 RESID 68 (E): C 175.135 175.135 174.978 0.157 RESID 68 (E): CA 57.472 57.472 56.733 0.740 RESID 68 (E): CB 27.320 27.320 27.289 0.031 RESID 68 (E): H 7.708 7.708 7.547 0.161 RESID 69 (V): N 121.037 121.037 119.786 1.251 RESID 69 (V): HA 3.891 3.891 3.853 0.038 RESID 69 (V): C 174.845 174.845 176.074 -1.229 RESID 69 (V): CA 63.315 63.315 63.164 0.150 RESID 69 (V): CB 31.259 31.259 30.763 0.496 RESID 69 (V): H 7.786 7.786 8.153 -0.367 RESID 70 (S): N 123.071 123.071 123.035 0.036 RESID 70 (S): HA 4.453 4.453 4.536 -0.083 RESID 70 (S): C 172.450 172.450 174.108 -1.658 RESID 70 (S): CA 58.194 58.194 58.214 -0.020 RESID 70 (S): CB 65.148 65.148 64.271 0.877 RESID 70 (S): H 8.556 8.556 8.478 0.078 RESID 71 (A): N 127.000 127.000 127.029 -0.029 RESID 71 (A): HA 4.554 4.554 4.489 0.065 RESID 71 (A): C 175.018 175.018 176.164 -1.146 RESID 71 (A): CA 51.898 51.898 51.959 -0.061 RESID 71 (A): CB 21.560 21.560 19.613 1.947 RESID 71 (A): H 7.884 7.884 8.120 -0.236 RESID 72 (M): N 120.240 120.240 122.341 -2.101 RESID 72 (M): HA 4.827 4.827 5.303 -0.476 RESID 72 (M): CA 57.888 57.888 51.109 6.779 RESID 72 (M): CB 36.102 36.102 33.018 3.084 RESID 72 (M): H 8.664 8.664 8.481 0.183 RESID 73 (P): HA 4.988 4.988 5.057 -0.069 RESID 73 (P): C 175.162 175.162 176.043 -0.881 RESID 73 (P): CA 64.042 64.042 62.094 1.948 RESID 73 (P): CB 35.151 35.151 33.871 1.280 RESID 74 (T): N 114.942 114.942 115.339 -0.397 RESID 74 (T): HA 4.995 4.995 4.642 0.353 RESID 74 (T): C 170.891 170.891 173.848 -2.957 RESID 74 (T): CA 63.926 63.926 62.476 1.450 RESID 74 (T): CB 73.856 73.856 70.436 3.420 RESID 74 (T): H 7.490 7.490 8.298 -0.808 RESID 75 (L): N 132.149 132.149 129.441 2.708 RESID 75 (L): HA 5.493 5.493 4.699 0.794 RESID 75 (L): C 174.331 174.331 174.616 -0.285 RESID 75 (L): CA 53.852 53.852 54.122 -0.270 RESID 75 (L): CB 45.160 45.160 41.975 3.185 RESID 75 (L): H 9.427 9.427 8.923 0.504 RESID 76 (L): N 124.814 124.814 125.256 -0.442 RESID 76 (L): HA 4.932 4.932 4.739 0.193 RESID 76 (L): C 173.732 173.732 175.566 -1.834 RESID 76 (L): CA 54.032 54.032 53.608 0.424 RESID 76 (L): CB 46.726 46.726 43.322 3.404 RESID 76 (L): H 9.240 9.240 8.247 0.993 RESID 77 (L): N 123.770 123.770 121.271 2.499 RESID 77 (L): HA 5.251 5.251 4.881 0.370 RESID 77 (L): C 174.442 174.442 176.174 -1.732 RESID 77 (L): CA 55.087 55.087 54.123 0.965 RESID 77 (L): CB 43.250 43.250 41.459 1.791 RESID 77 (L): H 8.175 8.175 7.810 0.365 RESID 78 (F): N 122.975 122.975 125.208 -2.233 RESID 78 (F): HA 5.397 5.397 4.873 0.524 RESID 78 (F): C 173.920 173.920 174.991 -1.071 RESID 78 (F): CA 56.867 56.867 57.564 -0.697 RESID 78 (F): CB 44.858 44.858 42.264 2.594 RESID 78 (F): H 9.742 9.742 9.554 0.188 RESID 79 (K): N 118.164 118.164 121.944 -3.780 RESID 79 (K): HA 4.817 4.817 5.028 -0.211 RESID 79 (K): C 177.194 177.194 176.059 1.135 RESID 79 (K): CA 57.980 57.980 55.769 2.212 RESID 79 (K): CB 37.031 37.031 35.495 1.536 RESID 79 (K): H 8.745 8.745 8.781 -0.036 RESID 80 (N): N 126.660 126.660 122.891 3.769 RESID 80 (N): HA 4.291 4.291 4.576 -0.285 RESID 80 (N): C 174.868 174.868 175.679 -0.811 RESID 80 (N): CA 54.925 54.925 54.759 0.166 RESID 80 (N): CB 38.055 38.055 37.359 0.696 RESID 80 (N): H 8.893 8.893 9.522 -0.629 RESID 81 (G): N 103.991 103.991 105.058 -1.067 RESID 81 (G): C 172.724 172.724 174.829 -2.105 RESID 81 (G): CA 46.145 46.145 46.118 0.027 RESID 81 (G): H 8.639 8.639 8.678 -0.039 RESID 82 (K): N 120.266 120.266 118.947 1.319 RESID 82 (K): HA 4.937 4.937 4.530 0.407 RESID 82 (K): C 174.364 174.364 176.094 -1.730 RESID 82 (K): CA 55.602 55.602 54.649 0.953 RESID 82 (K): CB 35.830 35.830 33.044 2.786 RESID 82 (K): H 7.576 7.576 8.112 -0.536 RESID 83 (E): N 126.445 126.445 116.967 9.478 RESID 83 (E): HA 3.867 3.867 4.117 -0.250 RESID 83 (E): C 176.728 176.728 174.476 2.252 RESID 83 (E): CA 57.345 57.345 57.593 -0.248 RESID 83 (E): CB 30.927 30.927 29.795 1.132 RESID 83 (E): H 8.819 8.819 8.082 0.737 RESID 84 (V): N 123.147 123.147 118.224 4.923 RESID 84 (V): HA 4.417 4.417 4.190 0.227 RESID 84 (V): C 175.128 175.128 173.588 1.540 RESID 84 (V): CA 61.453 61.453 62.199 -0.746 RESID 84 (V): CB 33.692 33.692 33.823 -0.131 RESID 84 (V): H 9.258 9.258 8.355 0.903 RESID 85 (A): N 122.281 122.281 121.493 0.788 RESID 85 (A): HA 4.414 4.414 4.599 -0.185 RESID 85 (A): C 173.291 173.291 174.014 -0.723 RESID 85 (A): CA 53.133 53.133 51.708 1.425 RESID 85 (A): CB 22.544 22.544 21.525 1.019 RESID 85 (A): H 7.573 7.573 7.787 -0.214 RESID 86 (K): N 120.704 120.704 121.162 -0.458 RESID 86 (K): HA 4.933 4.933 4.425 0.508 RESID 86 (K): C 174.506 174.506 174.578 -0.072 RESID 86 (K): CA 55.860 55.860 55.851 0.009 RESID 86 (K): CB 35.979 35.979 35.568 0.411 RESID 86 (K): H 8.014 8.014 8.260 -0.246 RESID 87 (V): N 126.817 126.817 127.285 -0.468 RESID 87 (V): HA 4.276 4.276 4.407 -0.131 RESID 87 (V): C 174.002 174.002 174.442 -0.440 RESID 87 (V): CA 62.070 62.070 60.623 1.446 RESID 87 (V): CB 34.958 34.958 34.899 0.059 RESID 87 (V): H 9.186 9.186 9.216 -0.030 RESID 88 (V): N 129.683 129.683 124.326 5.357 RESID 88 (V): HA 4.446 4.446 4.309 0.137 RESID 88 (V): C 175.594 175.594 175.503 0.091 RESID 88 (V): CA 62.462 62.462 61.463 0.999 RESID 88 (V): CB 33.275 33.275 31.643 1.632 RESID 88 (V): H 9.026 9.026 8.494 0.532 RESID 89 (G): N 114.918 114.918 113.767 1.151 RESID 89 (G): CA 44.014 44.014 45.694 -1.680 RESID 89 (G): H 8.298 8.298 7.654 0.644 RESID 90 (A): HA 4.227 4.227 4.219 0.008 RESID 90 (A): C 174.279 174.279 177.266 -2.987 RESID 90 (A): CA 50.915 50.915 52.336 -1.421 RESID 90 (A): CB 18.480 18.480 18.049 0.431 RESID 91 (N): N 121.022 121.022 122.252 -1.230 RESID 91 (N): HA 5.114 5.114 4.990 0.124 RESID 91 (N): CA 50.500 50.500 50.393 0.107 RESID 91 (N): CB 39.514 39.514 37.787 1.727 RESID 91 (N): H 7.360 7.360 7.905 -0.545 RESID 92 (P): HA 4.116 4.116 4.174 -0.058 RESID 92 (P): CA 63.392 63.392 64.629 -1.237 RESID 93 (A): HA 4.074 4.074 4.173 -0.099 RESID 93 (A): C 179.673 179.673 178.599 1.074 RESID 93 (A): CA 55.353 55.353 53.704 1.649 RESID 93 (A): CB 18.455 18.455 18.377 0.078 RESID 94 (A): N 121.514 121.514 120.921 0.593 RESID 94 (A): HA 4.064 4.064 4.119 -0.055 RESID 94 (A): C 180.373 180.373 179.128 1.245 RESID 94 (A): CA 55.418 55.418 54.003 1.415 RESID 94 (A): CB 19.268 19.268 18.200 1.069 RESID 94 (A): H 7.228 7.228 7.993 -0.765 RESID 95 (I): N 120.330 120.330 119.926 0.404 RESID 95 (I): HA 3.358 3.358 3.613 -0.255 RESID 95 (I): C 175.639 175.639 177.275 -1.636 RESID 95 (I): CA 66.564 66.564 62.977 3.587 RESID 95 (I): CB 38.854 38.854 37.627 1.228 RESID 95 (I): H 7.738 7.738 7.654 0.084 RESID 96 (K): N 119.846 119.846 119.056 0.790 RESID 96 (K): HA 3.144 3.144 4.052 -0.908 RESID 96 (K): C 177.288 177.288 179.129 -1.841 RESID 96 (K): CA 60.420 60.420 59.316 1.104 RESID 96 (K): CB 32.612 32.612 31.449 1.163 RESID 96 (K): H 8.087 8.087 7.795 0.292 RESID 97 (Q): N 116.484 116.484 119.070 -2.586 RESID 97 (Q): HA 3.848 3.848 4.067 -0.219 RESID 97 (Q): C 177.461 177.461 178.251 -0.790 RESID 97 (Q): CA 59.069 59.069 58.951 0.118 RESID 97 (Q): CB 28.799 28.799 28.343 0.456 RESID 97 (Q): H 7.700 7.700 7.822 -0.122 RESID 98 (A): N 121.852 121.852 120.938 0.914 RESID 98 (A): HA 3.921 3.921 4.175 -0.254 RESID 98 (A): C 174.452 174.452 179.876 -5.424 RESID 98 (A): CA 55.207 55.207 54.612 0.595 RESID 98 (A): CB 18.356 18.356 18.720 -0.364 RESID 98 (A): H 7.456 7.456 7.484 -0.028 RESID 99 (I): N 118.810 118.810 119.088 -0.278 RESID 99 (I): HA 3.037 3.037 4.018 -0.981 RESID 99 (I): C 176.476 176.476 176.937 -0.461 RESID 99 (I): CA 65.925 65.925 63.350 2.575 RESID 99 (I): CB 38.622 38.622 37.403 1.219 RESID 99 (I): H 7.692 7.692 8.566 -0.874 RESID 100 (A): N 120.478 120.478 120.610 -0.132 RESID 100 (A): HA 3.713 3.713 4.340 -0.627 RESID 100 (A): C 179.910 179.910 178.667 1.243 RESID 100 (A): CA 55.491 55.491 53.638 1.853 RESID 100 (A): CB 18.656 18.656 19.701 -1.045 RESID 100 (A): H 8.164 8.164 8.176 -0.012 RESID 101 (A): N 116.616 116.616 120.652 -4.036 RESID 101 (A): HA 4.084 4.084 4.117 -0.033 RESID 101 (A): C 177.705 177.705 178.781 -1.076 RESID 101 (A): CA 54.113 54.113 54.201 -0.088 RESID 101 (A): CB 19.576 19.576 19.341 0.235 RESID 101 (A): H 7.649 7.649 7.955 -0.306 RESID 102 (N): N 114.293 114.293 115.706 -1.413 RESID 102 (N): HA 4.753 4.753 4.862 -0.109 RESID 102 (N): C 172.210 172.210 176.268 -4.058 RESID 102 (N): CA 54.809 54.809 53.479 1.330 RESID 102 (N): CB 43.388 43.388 39.827 3.561 RESID 102 (N): H 7.110 7.110 7.947 -0.837 N HA C CA CB H RESID 3 (T): 4.862 -0.528 -0.439 2.794 -0.676 -0.688 RESID 4 (Q): 5.196 -0.025 1.506 0.383 0.339 0.644 RESID 5 (F): 3.675 0.283 -1.476 2.409 0.527 -0.034 RESID 6 (K): 3.191 0.191 1.037 0.297 0.963 1.312 RESID 7 (T): -1.165 0.133 -1.344 -0.909 1.018 0.033 RESID 8 (A): -0.815 -0.358 -0.723 0.044 0.588 0.191 RESID 9 (S): -0.155 0.033 -0.138 -0.299 0.650 -0.359 RESID 10 (E): 1.497 0.127 0.090 0.669 2.669 0.111 RESID 11 (F): 1.629 -0.884 -0.103 0.322 -1.055 -0.875 RESID 12 (D): -0.311 0.043 -0.109 -0.097 0.154 -0.992 RESID 13 (S): -2.452 -0.076 0.263 0.505 0.456 -0.275 RESID 14 (A): 0.664 -0.324 0.547 0.463 0.357 0.484 RESID 15 (I): -7.533 -0.141 -1.488 0.114 1.275 -0.925 RESID 16 (A): 2.006 -0.227 -1.404 0.120 0.346 -0.922 RESID 17 (Q): -2.730 0.005 -0.208 0.951 4.438 -0.753 RESID 18 (D): 4.891 0.086 -1.036 ----- -0.230 -0.056 RESID 19 (K): 2.777 -0.153 -2.096 0.502 -0.595 0.326 RESID 20 (L): -2.176 0.536 -1.029 1.829 0.950 -0.321 RESID 21 (V): 0.968 -0.327 -1.164 1.377 2.470 -0.075 RESID 22 (V): 2.723 -0.398 0.463 1.828 0.937 0.228 RESID 23 (V): -3.389 -0.604 -0.004 1.643 -0.609 1.385 RESID 24 (A): 2.558 -0.605 -2.965 2.370 -0.628 0.568 RESID 25 (F): -2.172 0.645 -0.373 -0.959 1.689 0.635 RESID 26 (Y): 0.604 0.237 -1.628 -1.527 2.246 0.058 RESID 27 (A): -7.437 -0.151 1.506 1.216 1.869 -2.456 RESID 28 (T): 6.409 -0.316 -0.610 2.673 0.319 2.052 RESID 29 (W): -4.350 -0.209 ----- -1.974 0.886 -0.816 RESID 30 (C): ----- -1.264 ----- 1.718 7.272 ----- RESID 31 (G): ----- ----- ----- 2.251 ----- ----- RESID 32 (P): ----- 0.155 -1.205 0.124 0.948 ----- RESID 33 (C): -1.155 0.357 ----- 4.793 8.469 -0.132 RESID 34 (K): ----- -0.011 -0.054 0.439 0.168 ----- RESID 35 (M): 1.367 -0.057 -1.083 -0.369 -0.405 -0.261 RESID 36 (I): -5.464 0.453 -0.505 -1.833 2.584 -0.919 RESID 37 (A): 1.392 0.071 ----- 0.897 -0.146 -0.377 RESID 38 (P): ----- -0.022 0.132 0.222 -0.148 ----- RESID 39 (M): -0.028 -0.454 -4.522 -0.068 -0.383 -0.317 RESID 40 (I): 0.736 -0.191 -1.026 -0.298 -1.208 -1.003 RESID 41 (E): -1.392 -0.459 0.674 0.679 0.690 -0.441 RESID 42 (K): 1.679 -0.099 0.608 0.162 -0.950 -0.458 RESID 43 (F): 1.687 0.377 0.673 -0.866 -0.957 -0.199 RESID 44 (S): 3.407 0.288 0.130 2.365 -0.598 0.351 RESID 45 (E): 1.251 -0.110 0.400 -0.070 -0.066 -0.658 RESID 46 (Q): 1.246 -0.420 2.331 3.246 1.344 0.420 RESID 47 (Y): -0.328 -0.012 ----- 3.782 2.127 -0.623 RESID 48 (P): ----- 0.196 0.103 0.445 0.746 ----- RESID 49 (Q): 5.660 0.034 0.175 2.126 -0.628 1.169 RESID 50 (A): 5.866 0.485 -1.128 -0.124 1.065 1.003 RESID 51 (D): 0.944 0.082 -0.328 0.049 0.336 -0.363 RESID 52 (F): -0.005 0.139 -0.060 0.801 0.850 0.086 RESID 53 (Y): -0.172 0.123 -0.917 0.231 3.906 0.079 RESID 54 (K): -3.884 0.658 -2.052 -1.550 0.959 -0.491 RESID 55 (L): -1.136 0.282 -4.361 1.619 3.609 0.129 RESID 56 (D): 2.754 -0.359 0.645 -1.125 1.445 -0.089 RESID 57 (V): 0.180 -0.253 -0.266 0.521 -0.464 1.213 RESID 58 (D): 2.178 0.268 -0.867 1.178 -0.408 0.556 RESID 59 (E): 0.673 0.047 -1.221 -0.153 1.848 -0.224 RESID 60 (L): 1.451 0.220 -0.364 -0.157 2.800 -0.838 RESID 61 (G): 2.642 ----- 0.396 2.005 ----- 0.523 RESID 62 (D): -0.061 -0.131 0.337 -0.668 -1.029 0.776 RESID 63 (V): 1.586 -0.514 1.874 0.794 -0.208 -0.498 RESID 64 (A): 1.791 0.411 -1.513 1.266 0.175 -0.435 RESID 65 (Q): 1.397 0.034 ----- 1.016 0.209 0.405 RESID 66 (K): 0.230 -0.002 -1.632 0.339 0.416 0.325 RESID 67 (N): 1.038 -0.182 -2.637 1.277 1.878 -0.460 RESID 68 (E): -0.129 -0.097 0.157 0.740 0.031 0.161 RESID 69 (V): 1.251 0.038 -1.229 0.150 0.496 -0.367 RESID 70 (S): 0.036 -0.083 -1.658 -0.020 0.877 0.078 RESID 71 (A): -0.029 0.065 -1.146 -0.061 1.947 -0.236 RESID 72 (M): -2.101 -0.476 ----- 6.779 3.084 0.183 RESID 73 (P): ----- -0.069 -0.881 1.948 1.280 ----- RESID 74 (T): -0.397 0.353 -2.957 1.450 3.420 -0.808 RESID 75 (L): 2.708 0.794 -0.285 -0.270 3.185 0.504 RESID 76 (L): -0.442 0.193 -1.834 0.424 3.404 0.993 RESID 77 (L): 2.499 0.370 -1.732 0.965 1.791 0.365 RESID 78 (F): -2.233 0.524 -1.071 -0.697 2.594 0.188 RESID 79 (K): -3.780 -0.211 1.135 2.212 1.536 -0.036 RESID 80 (N): 3.769 -0.285 -0.811 0.166 0.696 -0.629 RESID 81 (G): -1.067 ----- -2.105 0.027 ----- -0.039 RESID 82 (K): 1.319 0.407 -1.730 0.953 2.786 -0.536 RESID 83 (E): 9.478 -0.250 2.252 -0.248 1.132 0.737 RESID 84 (V): 4.923 0.227 1.540 -0.746 -0.131 0.903 RESID 85 (A): 0.788 -0.185 -0.723 1.425 1.019 -0.214 RESID 86 (K): -0.458 0.508 -0.072 0.009 0.411 -0.246 RESID 87 (V): -0.468 -0.131 -0.440 1.446 0.059 -0.030 RESID 88 (V): 5.357 0.137 0.091 0.999 1.632 0.532 RESID 89 (G): 1.151 ----- ----- -1.680 ----- 0.644 RESID 90 (A): ----- 0.008 -2.987 -1.421 0.431 ----- RESID 91 (N): -1.230 0.124 ----- 0.107 1.727 -0.545 RESID 92 (P): ----- -0.058 ----- -1.237 ----- ----- RESID 93 (A): ----- -0.099 1.074 1.649 0.078 ----- RESID 94 (A): 0.593 -0.055 1.245 1.415 1.069 -0.765 RESID 95 (I): 0.404 -0.255 -1.636 3.587 1.228 0.084 RESID 96 (K): 0.790 -0.908 -1.841 1.104 1.163 0.292 RESID 97 (Q): -2.586 -0.219 -0.790 0.118 0.456 -0.122 RESID 98 (A): 0.914 -0.254 -5.424 0.595 -0.364 -0.028 RESID 99 (I): -0.278 -0.981 -0.461 2.575 1.219 -0.874 RESID 100 (A): -0.132 -0.627 1.243 1.853 -1.045 -0.012 RESID 101 (A): -4.036 -0.033 -1.076 -0.088 0.235 -0.306 RESID 102 (N): -1.413 -0.109 -4.058 1.330 3.561 -0.837 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 91 Average Difference: -0.576 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 105 Average Difference: 0.040 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.564 ppm Count: 89 Average Difference: 0.656 +/- 1.428 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 100 Average Difference: -0.715 +/- 1.392 ppm DATA CS_STAT_INFO CB RMS: 1.902 ppm Count: 96 Average Difference: -1.020 +/- 1.613 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 91 Average Difference: 0.046 +/- 0.661 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 121.944 4.038 RESID 2 (V): HA 4.054 4.054 4.579 -0.525 RESID 2 (V): CA 61.397 61.397 60.265 1.132 RESID 2 (V): CB 32.844 32.844 33.734 -0.890 RESID 2 (V): H 8.576 8.576 8.394 0.182 RESID 3 (T): N 126.926 126.926 122.021 4.905 RESID 3 (T): HA 4.120 4.120 4.538 -0.418 RESID 3 (T): C 172.671 172.671 173.231 -0.560 RESID 3 (T): CA 64.010 64.010 61.997 2.013 RESID 3 (T): CB 70.030 70.030 70.196 -0.166 RESID 3 (T): H 7.787 7.787 8.131 -0.344 RESID 4 (Q): N 128.743 128.743 123.502 5.241 RESID 4 (Q): HA 4.726 4.726 4.818 -0.092 RESID 4 (Q): C 176.254 176.254 175.124 1.130 RESID 4 (Q): CA 54.925 54.925 54.400 0.525 RESID 4 (Q): CB 30.039 30.039 29.926 0.113 RESID 4 (Q): H 8.976 8.976 8.323 0.653 RESID 5 (F): N 127.295 127.295 123.735 3.560 RESID 5 (F): HA 4.793 4.793 4.450 0.343 RESID 5 (F): C 175.627 175.627 176.781 -1.154 RESID 5 (F): CA 59.080 59.080 56.859 2.221 RESID 5 (F): CB 41.083 41.083 40.497 0.586 RESID 5 (F): H 8.434 8.434 8.585 -0.151 RESID 6 (K): N 120.464 120.464 116.074 4.390 RESID 6 (K): HA 4.623 4.623 4.484 0.139 RESID 6 (K): C 176.504 176.504 175.892 0.612 RESID 6 (K): CA 56.526 56.526 56.257 0.269 RESID 6 (K): CB 34.660 34.660 34.086 0.574 RESID 6 (K): H 9.821 9.821 8.534 1.287 RESID 7 (T): N 108.286 108.286 108.594 -0.308 RESID 7 (T): HA 4.738 4.738 4.750 -0.012 RESID 7 (T): C 173.410 173.410 174.929 -1.519 RESID 7 (T): CA 59.287 59.287 58.962 0.325 RESID 7 (T): CB 73.138 73.138 72.284 0.855 RESID 7 (T): H 7.467 7.467 7.362 0.105 RESID 8 (A): N 125.007 125.007 125.592 -0.585 RESID 8 (A): HA 3.705 3.705 4.121 -0.416 RESID 8 (A): C 178.859 178.859 179.752 -0.893 RESID 8 (A): CA 55.453 55.453 55.377 0.076 RESID 8 (A): CB 18.689 18.689 18.149 0.540 RESID 8 (A): H 9.038 9.038 9.083 -0.045 RESID 9 (S): N 113.408 113.408 113.531 -0.123 RESID 9 (S): HA 4.124 4.124 4.077 0.047 RESID 9 (S): C 176.575 176.575 176.714 -0.139 RESID 9 (S): CA 61.528 61.528 61.764 -0.236 RESID 9 (S): CB 62.703 62.703 62.616 0.087 RESID 9 (S): H 8.159 8.159 8.498 -0.339 RESID 10 (E): N 123.005 123.005 121.148 1.857 RESID 10 (E): HA 3.853 3.853 3.720 0.133 RESID 10 (E): C 178.294 178.294 178.266 0.028 RESID 10 (E): CA 59.266 59.266 58.839 0.427 RESID 10 (E): CB 31.536 31.536 28.950 2.586 RESID 10 (E): H 7.552 7.552 7.652 -0.100 RESID 11 (F): N 121.633 121.633 120.416 1.217 RESID 11 (F): HA 2.864 2.864 3.609 -0.745 RESID 11 (F): C 176.786 176.786 176.711 0.075 RESID 11 (F): CA 61.182 61.182 60.877 0.305 RESID 11 (F): CB 38.202 38.202 39.130 -0.928 RESID 11 (F): H 6.632 6.632 7.455 -0.823 RESID 12 (D): N 118.991 118.991 119.461 -0.470 RESID 12 (D): HA 3.841 3.841 3.713 0.128 RESID 12 (D): C 178.286 178.286 178.746 -0.460 RESID 12 (D): CA 57.547 57.547 57.662 -0.115 RESID 12 (D): CB 40.790 40.790 40.210 0.580 RESID 12 (D): H 7.687 7.687 8.752 -1.065 RESID 13 (S): N 112.966 112.966 115.235 -2.269 RESID 13 (S): HA 4.022 4.022 4.125 -0.103 RESID 13 (S): C 175.827 175.827 175.080 0.747 RESID 13 (S): CA 61.410 61.410 61.047 0.363 RESID 13 (S): CB 63.499 63.499 62.962 0.537 RESID 13 (S): H 7.563 7.563 7.990 -0.427 RESID 14 (A): N 124.823 124.823 122.988 1.835 RESID 14 (A): HA 4.025 4.025 3.994 0.031 RESID 14 (A): C 179.909 179.909 179.549 0.360 RESID 14 (A): CA 54.710 54.710 54.491 0.219 RESID 14 (A): CB 19.286 19.286 18.669 0.617 RESID 14 (A): H 7.671 7.671 6.987 0.684 RESID 15 (I): N 108.002 108.002 114.752 -6.750 RESID 15 (I): HA 3.721 3.721 3.746 -0.025 RESID 15 (I): C 175.512 175.512 176.814 -1.302 RESID 15 (I): CA 64.058 64.058 63.965 0.093 RESID 15 (I): CB 38.277 38.277 37.001 1.276 RESID 15 (I): H 7.195 7.195 7.950 -0.755 RESID 16 (A): N 123.051 123.051 120.785 2.266 RESID 16 (A): HA 4.013 4.013 4.252 -0.239 RESID 16 (A): C 176.636 176.636 177.935 -1.299 RESID 16 (A): CA 52.318 52.318 52.408 -0.090 RESID 16 (A): CB 18.956 18.956 18.533 0.423 RESID 16 (A): H 6.623 6.623 7.361 -0.738 RESID 17 (Q): N 116.236 116.236 119.250 -3.014 RESID 17 (Q): HA 4.198 4.198 4.249 -0.051 RESID 17 (Q): C 174.965 174.965 174.904 0.061 RESID 17 (Q): CA 56.422 56.422 55.227 1.195 RESID 17 (Q): CB 34.338 34.338 29.477 4.862 RESID 17 (Q): H 7.140 7.140 7.581 -0.441 RESID 18 (D): N 123.905 123.905 121.390 2.515 RESID 18 (D): HA 4.998 4.998 4.818 0.180 RESID 18 (D): C 174.817 174.817 175.469 -0.652 RESID 18 (D): CB 39.414 39.414 39.653 -0.238 RESID 18 (D): H 8.651 8.651 8.638 0.013 RESID 19 (K): N 119.499 119.499 115.702 3.797 RESID 19 (K): HA 4.384 4.384 4.484 -0.100 RESID 19 (K): C 172.740 172.740 174.779 -2.039 RESID 19 (K): CA 55.163 55.163 54.392 0.771 RESID 19 (K): CB 34.721 34.721 34.914 -0.194 RESID 19 (K): H 7.950 7.950 7.639 0.311 RESID 20 (L): N 121.877 121.877 123.648 -1.771 RESID 20 (L): HA 4.972 4.972 4.805 0.167 RESID 20 (L): C 173.937 173.937 175.164 -1.227 RESID 20 (L): CA 57.132 57.132 54.258 2.874 RESID 20 (L): CB 42.012 42.012 41.194 0.818 RESID 20 (L): H 8.641 8.641 8.830 -0.189 RESID 21 (V): N 129.812 129.812 129.039 0.773 RESID 21 (V): HA 4.439 4.439 4.570 -0.131 RESID 21 (V): C 173.493 173.493 174.667 -1.174 RESID 21 (V): CA 62.510 62.510 61.931 0.579 RESID 21 (V): CB 34.732 34.732 32.992 1.740 RESID 21 (V): H 9.263 9.263 9.084 0.179 RESID 22 (V): N 131.684 131.684 129.656 2.028 RESID 22 (V): HA 4.408 4.408 4.878 -0.470 RESID 22 (V): C 174.331 174.331 174.154 0.177 RESID 22 (V): CA 61.561 61.561 60.341 1.220 RESID 22 (V): CB 33.630 33.630 33.241 0.389 RESID 22 (V): H 9.006 9.006 8.776 0.230 RESID 23 (V): N 126.475 126.475 130.940 -4.465 RESID 23 (V): HA 4.422 4.422 5.198 -0.776 RESID 23 (V): C 174.342 174.342 174.311 0.031 RESID 23 (V): CA 61.672 61.672 60.230 1.442 RESID 23 (V): CB 34.042 34.042 34.479 -0.437 RESID 23 (V): H 9.551 9.551 8.150 1.401 RESID 24 (A): N 131.649 131.649 128.280 3.369 RESID 24 (A): HA 4.953 4.953 5.504 -0.551 RESID 24 (A): C 174.683 174.683 176.852 -2.169 RESID 24 (A): CA 51.712 51.712 49.270 2.442 RESID 24 (A): CB 20.149 20.149 21.596 -1.447 RESID 24 (A): H 8.991 8.991 8.949 0.042 RESID 25 (F): N 124.535 124.535 125.610 -1.075 RESID 25 (F): HA 5.002 5.002 4.565 0.437 RESID 25 (F): C 174.231 174.231 174.493 -0.262 RESID 25 (F): CA 58.196 58.196 59.146 -0.950 RESID 25 (F): CB 40.231 40.231 38.389 1.842 RESID 25 (F): H 9.231 9.231 8.343 0.888 RESID 26 (Y): N 121.986 121.986 125.695 -3.709 RESID 26 (Y): HA 5.112 5.112 4.734 0.378 RESID 26 (Y): C 170.727 170.727 173.236 -2.509 RESID 26 (Y): CA 55.240 55.240 57.198 -1.958 RESID 26 (Y): CB 43.023 43.023 43.331 -0.308 RESID 26 (Y): H 8.869 8.869 8.431 0.438 RESID 27 (A): N 117.474 117.474 123.045 -5.571 RESID 27 (A): HA 4.329 4.329 4.226 0.103 RESID 27 (A): C 178.755 178.755 175.004 3.751 RESID 27 (A): CA 50.966 50.966 51.113 -0.147 RESID 27 (A): CB 22.735 22.735 20.279 2.456 RESID 27 (A): H 6.235 6.235 7.664 -1.429 RESID 28 (T): N 119.624 119.624 110.858 8.766 RESID 28 (T): HA 3.907 3.907 4.208 -0.301 RESID 28 (T): C 174.360 174.360 174.964 -0.604 RESID 28 (T): CA 65.865 65.865 62.456 3.409 RESID 28 (T): CB 69.336 69.336 69.077 0.259 RESID 28 (T): H 10.381 10.381 7.864 2.517 RESID 29 (W): N 115.983 115.983 123.813 -7.830 RESID 29 (W): HA 4.590 4.590 4.899 -0.309 RESID 29 (W): CA 53.924 53.924 54.447 -0.523 RESID 29 (W): CB 29.460 29.460 27.311 2.149 RESID 29 (W): H 6.472 6.472 7.507 -1.035 RESID 30 (C): HA 3.857 3.857 4.873 -1.016 RESID 30 (C): CA 58.536 58.536 57.394 1.142 RESID 30 (C): CB 37.005 37.005 30.265 6.740 RESID 31 (G): CA 48.989 48.989 46.770 2.219 RESID 32 (P): HA 4.398 4.398 4.250 0.148 RESID 32 (P): C 177.189 177.189 178.472 -1.283 RESID 32 (P): CA 65.366 65.366 65.017 0.349 RESID 32 (P): CB 32.289 32.289 31.377 0.912 RESID 33 (C): N 111.468 111.468 111.904 -0.436 RESID 33 (C): HA 4.223 4.223 4.783 -0.560 RESID 33 (C): CA 65.801 65.801 60.359 5.442 RESID 33 (C): CB 34.949 34.949 26.042 8.907 RESID 33 (C): H 7.991 7.991 7.846 0.145 RESID 34 (K): HA 3.968 3.968 3.993 -0.025 RESID 34 (K): C 178.052 178.052 177.770 0.282 RESID 34 (K): CA 59.661 59.661 59.209 0.452 RESID 34 (K): CB 32.513 32.513 32.192 0.321 RESID 35 (M): N 117.236 117.236 115.135 2.101 RESID 35 (M): HA 4.194 4.194 4.423 -0.229 RESID 35 (M): C 177.451 177.451 177.987 -0.536 RESID 35 (M): CA 57.938 57.938 57.812 0.126 RESID 35 (M): CB 32.628 32.628 33.418 -0.790 RESID 35 (M): H 7.326 7.326 7.316 0.010 RESID 36 (I): N 113.758 113.758 120.149 -6.391 RESID 36 (I): HA 4.345 4.345 3.820 0.525 RESID 36 (I): C 176.183 176.183 176.678 -0.495 RESID 36 (I): CA 60.656 60.656 62.789 -2.133 RESID 36 (I): CB 39.657 39.657 37.532 2.125 RESID 36 (I): H 7.315 7.315 8.380 -1.065 RESID 37 (A): N 126.738 126.738 124.358 2.380 RESID 37 (A): HA 4.095 4.095 3.901 0.194 RESID 37 (A): CA 57.562 57.562 56.886 0.676 RESID 37 (A): CB 15.912 15.912 16.021 -0.109 RESID 37 (A): H 7.447 7.447 7.950 -0.503 RESID 38 (P): HA 4.270 4.270 4.138 0.132 RESID 38 (P): C 178.922 178.922 178.539 0.383 RESID 38 (P): CA 65.743 65.743 65.490 0.253 RESID 38 (P): CB 31.224 31.224 31.313 -0.089 RESID 39 (M): N 118.310 118.310 116.942 1.368 RESID 39 (M): HA 3.859 3.859 3.682 0.177 RESID 39 (M): C 174.441 174.441 177.619 -3.178 RESID 39 (M): CA 58.390 58.390 57.223 1.167 RESID 39 (M): CB 31.394 31.394 31.150 0.244 RESID 39 (M): H 7.063 7.063 7.171 -0.108 RESID 40 (I): N 119.013 119.013 117.819 1.194 RESID 40 (I): HA 3.595 3.595 3.161 0.434 RESID 40 (I): C 177.267 177.267 177.970 -0.703 RESID 40 (I): CA 64.393 64.393 63.697 0.696 RESID 40 (I): CB 36.259 36.259 35.874 0.385 RESID 40 (I): H 7.752 7.752 8.388 -0.636 RESID 41 (E): N 119.530 119.530 120.216 -0.686 RESID 41 (E): HA 3.572 3.572 3.807 -0.235 RESID 41 (E): C 179.597 179.597 179.131 0.466 RESID 41 (E): CA 59.878 59.878 58.999 0.879 RESID 41 (E): CB 29.900 29.900 29.061 0.839 RESID 41 (E): H 7.442 7.442 7.465 -0.023 RESID 42 (K): N 122.053 122.053 120.523 1.530 RESID 42 (K): HA 3.932 3.932 4.032 -0.100 RESID 42 (K): C 179.390 179.390 179.227 0.163 RESID 42 (K): CA 59.532 59.532 59.330 0.202 RESID 42 (K): CB 31.281 31.281 32.181 -0.900 RESID 42 (K): H 7.428 7.428 7.691 -0.263 RESID 43 (F): N 120.250 120.250 116.305 3.945 RESID 43 (F): HA 4.639 4.639 4.375 0.264 RESID 43 (F): C 177.337 177.337 175.943 1.394 RESID 43 (F): CA 59.331 59.331 58.623 0.708 RESID 43 (F): CB 37.737 37.737 38.166 -0.429 RESID 43 (F): H 8.337 8.337 8.346 -0.009 RESID 44 (S): N 117.203 117.203 113.058 4.145 RESID 44 (S): HA 2.967 2.967 3.058 -0.091 RESID 44 (S): C 174.934 174.934 174.963 -0.029 RESID 44 (S): CA 61.159 61.159 59.223 1.936 RESID 44 (S): CB 62.353 62.353 63.433 -1.080 RESID 44 (S): H 7.754 7.754 7.448 0.306 RESID 45 (E): N 121.664 121.664 120.841 0.823 RESID 45 (E): HA 4.049 4.049 4.353 -0.304 RESID 45 (E): C 177.360 177.360 176.900 0.460 RESID 45 (E): CA 57.739 57.739 57.144 0.595 RESID 45 (E): CB 30.191 30.191 30.627 -0.436 RESID 45 (E): H 6.884 6.884 7.976 -1.092 RESID 46 (Q): N 118.766 118.766 117.909 0.857 RESID 46 (Q): HA 3.948 3.948 4.551 -0.603 RESID 46 (Q): C 177.431 177.431 175.189 2.242 RESID 46 (Q): CA 58.372 58.372 54.998 3.374 RESID 46 (Q): CB 30.160 30.160 29.349 0.811 RESID 46 (Q): H 7.551 7.551 7.412 0.139 RESID 47 (Y): N 117.012 117.012 117.278 -0.266 RESID 47 (Y): HA 4.971 4.971 5.016 -0.045 RESID 47 (Y): CA 56.523 56.523 52.520 4.003 RESID 47 (Y): CB 38.479 38.479 36.840 1.639 RESID 47 (Y): H 7.426 7.426 8.183 -0.757 RESID 48 (P): HA 4.388 4.388 4.164 0.224 RESID 48 (P): C 176.927 176.927 177.145 -0.218 RESID 48 (P): CA 65.425 65.425 65.542 -0.117 RESID 48 (P): CB 32.619 32.619 31.751 0.868 RESID 49 (Q): N 120.194 120.194 114.092 6.102 RESID 49 (Q): HA 4.369 4.369 4.363 0.006 RESID 49 (Q): C 174.438 174.438 174.953 -0.515 RESID 49 (Q): CA 56.832 56.832 54.479 2.353 RESID 49 (Q): CB 28.164 28.164 28.844 -0.680 RESID 49 (Q): H 9.624 9.624 8.191 1.433 RESID 50 (A): N 128.180 128.180 122.166 6.014 RESID 50 (A): HA 5.048 5.048 4.298 0.750 RESID 50 (A): C 174.685 174.685 175.561 -0.876 RESID 50 (A): CA 50.518 50.518 50.145 0.373 RESID 50 (A): CB 22.754 22.754 20.919 1.835 RESID 50 (A): H 8.179 8.179 7.103 1.076 RESID 51 (D): N 121.032 121.032 119.368 1.664 RESID 51 (D): HA 5.102 5.102 4.446 0.656 RESID 51 (D): C 174.171 174.171 174.067 0.104 RESID 51 (D): CA 53.515 53.515 52.990 0.525 RESID 51 (D): CB 44.782 44.782 44.026 0.756 RESID 51 (D): H 8.435 8.435 7.945 0.490 RESID 52 (F): N 121.696 121.696 123.374 -1.678 RESID 52 (F): HA 5.172 5.172 5.027 0.145 RESID 52 (F): C 174.110 174.110 174.667 -0.557 RESID 52 (F): CA 57.189 57.189 57.058 0.131 RESID 52 (F): CB 42.291 42.291 40.379 1.912 RESID 52 (F): H 8.983 8.983 8.297 0.686 RESID 53 (Y): N 122.042 122.042 122.519 -0.477 RESID 53 (Y): HA 5.495 5.495 5.163 0.332 RESID 53 (Y): C 174.002 174.002 174.624 -0.622 RESID 53 (Y): CA 56.214 56.214 56.080 0.134 RESID 53 (Y): CB 46.407 46.407 41.328 5.079 RESID 53 (Y): H 9.362 9.362 9.587 -0.225 RESID 54 (K): N 116.808 116.808 122.951 -6.143 RESID 54 (K): HA 5.505 5.505 5.005 0.500 RESID 54 (K): C 172.792 172.792 175.327 -2.535 RESID 54 (K): CA 53.943 53.943 55.323 -1.380 RESID 54 (K): CB 36.950 36.950 35.224 1.726 RESID 54 (K): H 8.463 8.463 8.926 -0.463 RESID 55 (L): N 123.826 123.826 123.462 0.364 RESID 55 (L): HA 4.472 4.472 4.639 -0.167 RESID 55 (L): C 171.652 171.652 176.010 -4.358 RESID 55 (L): CA 55.906 55.906 53.411 2.495 RESID 55 (L): CB 46.528 46.528 43.939 2.589 RESID 55 (L): H 8.688 8.688 9.038 -0.350 RESID 56 (D): N 127.169 127.169 119.752 7.417 RESID 56 (D): HA 4.130 4.130 5.124 -0.994 RESID 56 (D): C 177.692 177.692 177.322 0.370 RESID 56 (D): CA 54.074 54.074 52.713 1.361 RESID 56 (D): CB 41.388 41.388 40.785 0.603 RESID 56 (D): H 8.595 8.595 8.876 -0.281 RESID 57 (V): N 123.562 123.562 124.299 -0.737 RESID 57 (V): HA 3.491 3.491 4.033 -0.542 RESID 57 (V): C 175.413 175.413 175.934 -0.521 RESID 57 (V): CA 65.095 65.095 64.494 0.601 RESID 57 (V): CB 31.658 31.658 31.738 -0.080 RESID 57 (V): H 8.712 8.712 8.968 -0.256 RESID 58 (D): N 120.070 120.070 118.691 1.379 RESID 58 (D): HA 4.827 4.827 4.578 0.249 RESID 58 (D): C 177.131 177.131 178.025 -0.894 RESID 58 (D): CA 57.693 57.693 56.863 0.830 RESID 58 (D): CB 40.827 40.827 41.364 -0.537 RESID 58 (D): H 8.670 8.670 8.490 0.180 RESID 59 (E): N 120.889 120.889 117.998 2.891 RESID 59 (E): HA 4.358 4.358 4.451 -0.093 RESID 59 (E): C 176.606 176.606 177.803 -1.197 RESID 59 (E): CA 57.881 57.881 57.203 0.679 RESID 59 (E): CB 32.138 32.138 31.028 1.110 RESID 59 (E): H 7.616 7.616 7.975 -0.359 RESID 60 (L): N 122.457 122.457 120.849 1.608 RESID 60 (L): HA 4.916 4.916 4.755 0.161 RESID 60 (L): C 176.538 176.538 177.468 -0.930 RESID 60 (L): CA 52.864 52.864 53.231 -0.367 RESID 60 (L): CB 42.270 42.270 39.441 2.829 RESID 60 (L): H 7.690 7.690 8.357 -0.667 RESID 61 (G): N 112.065 112.065 109.271 2.794 RESID 61 (G): C 175.917 175.917 175.483 0.434 RESID 61 (G): CA 48.760 48.760 46.964 1.796 RESID 61 (G): H 8.267 8.267 7.713 0.554 RESID 62 (D): N 120.904 120.904 120.607 0.297 RESID 62 (D): HA 4.302 4.302 4.318 -0.016 RESID 62 (D): C 178.355 178.355 178.115 0.240 RESID 62 (D): CA 57.045 57.045 57.024 0.021 RESID 62 (D): CB 39.646 39.646 39.811 -0.165 RESID 62 (D): H 9.155 9.155 8.346 0.809 RESID 63 (V): N 121.465 121.465 119.639 1.826 RESID 63 (V): HA 3.310 3.310 3.632 -0.322 RESID 63 (V): C 178.724 178.724 176.755 1.969 RESID 63 (V): CA 65.878 65.878 65.058 0.820 RESID 63 (V): CB 31.718 31.718 31.782 -0.064 RESID 63 (V): H 7.263 7.263 7.821 -0.558 RESID 64 (A): N 123.341 123.341 121.497 1.844 RESID 64 (A): HA 3.774 3.774 2.499 1.275 RESID 64 (A): C 177.984 177.984 179.383 -1.399 RESID 64 (A): CA 56.326 56.326 54.598 1.728 RESID 64 (A): CB 18.296 18.296 17.779 0.517 RESID 64 (A): H 7.248 7.248 7.390 -0.142 RESID 65 (Q): N 118.749 118.749 117.532 1.217 RESID 65 (Q): HA 4.013 4.013 3.905 0.108 RESID 65 (Q): CA 59.524 59.524 58.563 0.961 RESID 65 (Q): CB 28.802 28.802 28.656 0.146 RESID 65 (Q): H 8.276 8.276 8.228 0.048 RESID 66 (K): N 120.950 120.950 120.137 0.813 RESID 66 (K): HA 4.033 4.033 4.089 -0.056 RESID 66 (K): C 176.439 176.439 177.416 -0.977 RESID 66 (K): CA 59.276 59.276 58.688 0.588 RESID 66 (K): CB 32.706 32.706 32.085 0.621 RESID 66 (K): H 7.984 7.984 7.735 0.249 RESID 67 (N): N 115.512 115.512 116.244 -0.732 RESID 67 (N): HA 4.698 4.698 4.932 -0.234 RESID 67 (N): C 171.075 171.075 173.620 -2.545 RESID 67 (N): CA 54.555 54.555 53.492 1.062 RESID 67 (N): CB 40.572 40.572 38.806 1.766 RESID 67 (N): H 7.052 7.052 7.411 -0.359 RESID 68 (E): N 115.540 115.540 115.724 -0.184 RESID 68 (E): HA 3.724 3.724 3.891 -0.167 RESID 68 (E): C 175.135 175.135 175.102 0.033 RESID 68 (E): CA 57.472 57.472 56.900 0.572 RESID 68 (E): CB 27.320 27.320 26.943 0.377 RESID 68 (E): H 7.708 7.708 7.635 0.073 RESID 69 (V): N 121.037 121.037 119.560 1.477 RESID 69 (V): HA 3.891 3.891 3.856 0.035 RESID 69 (V): C 174.845 174.845 175.643 -0.798 RESID 69 (V): CA 63.315 63.315 63.813 -0.498 RESID 69 (V): CB 31.259 31.259 31.916 -0.657 RESID 69 (V): H 7.786 7.786 8.031 -0.245 RESID 70 (S): N 123.071 123.071 123.236 -0.165 RESID 70 (S): HA 4.453 4.453 4.702 -0.249 RESID 70 (S): C 172.450 172.450 173.343 -0.893 RESID 70 (S): CA 58.194 58.194 58.410 -0.216 RESID 70 (S): CB 65.148 65.148 64.472 0.676 RESID 70 (S): H 8.556 8.556 8.706 -0.150 RESID 71 (A): N 127.000 127.000 124.086 2.914 RESID 71 (A): HA 4.554 4.554 4.804 -0.250 RESID 71 (A): C 175.018 175.018 175.198 -0.180 RESID 71 (A): CA 51.898 51.898 51.567 0.331 RESID 71 (A): CB 21.560 21.560 21.484 0.076 RESID 71 (A): H 7.884 7.884 7.666 0.218 RESID 72 (M): N 120.240 120.240 119.563 0.677 RESID 72 (M): HA 4.827 4.827 4.921 -0.094 RESID 72 (M): CA 57.888 57.888 52.584 5.304 RESID 72 (M): CB 36.102 36.102 33.596 2.506 RESID 72 (M): H 8.664 8.664 8.499 0.165 RESID 73 (P): HA 4.988 4.988 4.819 0.169 RESID 73 (P): C 175.162 175.162 175.774 -0.612 RESID 73 (P): CA 64.042 64.042 62.554 1.488 RESID 73 (P): CB 35.151 35.151 32.830 2.321 RESID 74 (T): N 114.942 114.942 115.415 -0.473 RESID 74 (T): HA 4.995 4.995 4.654 0.342 RESID 74 (T): C 170.891 170.891 173.559 -2.668 RESID 74 (T): CA 63.926 63.926 62.276 1.650 RESID 74 (T): CB 73.856 73.856 69.963 3.893 RESID 74 (T): H 7.490 7.490 8.365 -0.875 RESID 75 (L): N 132.149 132.149 130.120 2.029 RESID 75 (L): HA 5.493 5.493 5.235 0.258 RESID 75 (L): C 174.331 174.331 174.748 -0.417 RESID 75 (L): CA 53.852 53.852 53.885 -0.033 RESID 75 (L): CB 45.160 45.160 44.317 0.843 RESID 75 (L): H 9.427 9.427 9.206 0.221 RESID 76 (L): N 124.814 124.814 124.709 0.105 RESID 76 (L): HA 4.932 4.932 4.958 -0.026 RESID 76 (L): C 173.732 173.732 175.884 -2.152 RESID 76 (L): CA 54.032 54.032 53.625 0.407 RESID 76 (L): CB 46.726 46.726 43.359 3.367 RESID 76 (L): H 9.240 9.240 8.489 0.751 RESID 77 (L): N 123.770 123.770 120.459 3.311 RESID 77 (L): HA 5.251 5.251 5.427 -0.176 RESID 77 (L): C 174.442 174.442 176.182 -1.740 RESID 77 (L): CA 55.087 55.087 53.643 1.444 RESID 77 (L): CB 43.250 43.250 42.506 0.744 RESID 77 (L): H 8.175 8.175 7.912 0.263 RESID 78 (F): N 122.975 122.975 123.056 -0.081 RESID 78 (F): HA 5.397 5.397 4.809 0.588 RESID 78 (F): C 173.920 173.920 174.870 -0.950 RESID 78 (F): CA 56.867 56.867 57.270 -0.403 RESID 78 (F): CB 44.858 44.858 43.275 1.583 RESID 78 (F): H 9.742 9.742 9.337 0.405 RESID 79 (K): N 118.164 118.164 121.917 -3.753 RESID 79 (K): HA 4.817 4.817 5.182 -0.365 RESID 79 (K): C 177.194 177.194 176.260 0.934 RESID 79 (K): CA 57.980 57.980 55.104 2.876 RESID 79 (K): CB 37.031 37.031 34.346 2.685 RESID 79 (K): H 8.745 8.745 8.748 -0.003 RESID 80 (N): N 126.660 126.660 124.727 1.933 RESID 80 (N): HA 4.291 4.291 4.347 -0.056 RESID 80 (N): C 174.868 174.868 175.245 -0.377 RESID 80 (N): CA 54.925 54.925 54.205 0.720 RESID 80 (N): CB 38.055 38.055 36.183 1.872 RESID 80 (N): H 8.893 8.893 9.275 -0.382 RESID 81 (G): N 103.991 103.991 104.371 -0.380 RESID 81 (G): C 172.724 172.724 174.636 -1.912 RESID 81 (G): CA 46.145 46.145 46.158 -0.013 RESID 81 (G): H 8.639 8.639 8.900 -0.261 RESID 82 (K): N 120.266 120.266 118.848 1.418 RESID 82 (K): HA 4.937 4.937 4.494 0.443 RESID 82 (K): C 174.364 174.364 175.628 -1.264 RESID 82 (K): CA 55.602 55.602 55.063 0.539 RESID 82 (K): CB 35.830 35.830 33.230 2.600 RESID 82 (K): H 7.576 7.576 8.059 -0.483 RESID 83 (E): N 126.445 126.445 117.662 8.783 RESID 83 (E): HA 3.867 3.867 3.755 0.112 RESID 83 (E): C 176.728 176.728 173.690 3.038 RESID 83 (E): CA 57.345 57.345 57.453 -0.108 RESID 83 (E): CB 30.927 30.927 29.772 1.155 RESID 83 (E): H 8.819 8.819 8.120 0.699 RESID 84 (V): N 123.147 123.147 119.776 3.371 RESID 84 (V): HA 4.417 4.417 4.170 0.247 RESID 84 (V): C 175.128 175.128 173.735 1.393 RESID 84 (V): CA 61.453 61.453 61.802 -0.349 RESID 84 (V): CB 33.692 33.692 34.135 -0.443 RESID 84 (V): H 9.258 9.258 8.232 1.026 RESID 85 (A): N 122.281 122.281 121.090 1.191 RESID 85 (A): HA 4.414 4.414 4.553 -0.139 RESID 85 (A): C 173.291 173.291 174.133 -0.842 RESID 85 (A): CA 53.133 53.133 51.736 1.397 RESID 85 (A): CB 22.544 22.544 21.564 0.980 RESID 85 (A): H 7.573 7.573 7.743 -0.170 RESID 86 (K): N 120.704 120.704 121.845 -1.141 RESID 86 (K): HA 4.933 4.933 4.540 0.393 RESID 86 (K): C 174.506 174.506 174.661 -0.155 RESID 86 (K): CA 55.860 55.860 55.647 0.213 RESID 86 (K): CB 35.979 35.979 34.074 1.905 RESID 86 (K): H 8.014 8.014 8.289 -0.275 RESID 87 (V): N 126.817 126.817 125.857 0.960 RESID 87 (V): HA 4.276 4.276 4.394 -0.118 RESID 87 (V): C 174.002 174.002 174.097 -0.095 RESID 87 (V): CA 62.070 62.070 60.879 1.191 RESID 87 (V): CB 34.958 34.958 34.972 -0.014 RESID 87 (V): H 9.186 9.186 9.121 0.065 RESID 88 (V): N 129.683 129.683 126.741 2.942 RESID 88 (V): HA 4.446 4.446 4.419 0.027 RESID 88 (V): C 175.594 175.594 174.602 0.992 RESID 88 (V): CA 62.462 62.462 61.444 1.018 RESID 88 (V): CB 33.275 33.275 32.300 0.975 RESID 88 (V): H 9.026 9.026 8.514 0.512 RESID 89 (G): N 114.918 114.918 115.978 -1.060 RESID 89 (G): CA 44.014 44.014 46.089 -2.075 RESID 89 (G): H 8.298 8.298 7.875 0.424 RESID 90 (A): HA 4.227 4.227 4.110 0.117 RESID 90 (A): C 174.279 174.279 175.807 -1.528 RESID 90 (A): CA 50.915 50.915 52.533 -1.618 RESID 90 (A): CB 18.480 18.480 17.827 0.653 RESID 91 (N): N 121.022 121.022 116.887 4.135 RESID 91 (N): HA 5.114 5.114 4.943 0.171 RESID 91 (N): CA 50.500 50.500 50.850 -0.350 RESID 91 (N): CB 39.514 39.514 38.489 1.025 RESID 91 (N): H 7.360 7.360 8.319 -0.959 RESID 92 (P): HA 4.116 4.116 4.394 -0.278 RESID 92 (P): CA 63.392 63.392 64.835 -1.443 RESID 93 (A): HA 4.074 4.074 4.422 -0.348 RESID 93 (A): C 179.673 179.673 178.801 0.872 RESID 93 (A): CA 55.353 55.353 54.190 1.163 RESID 93 (A): CB 18.455 18.455 18.355 0.100 RESID 94 (A): N 121.514 121.514 120.017 1.497 RESID 94 (A): HA 4.064 4.064 4.228 -0.164 RESID 94 (A): C 180.373 180.373 179.184 1.189 RESID 94 (A): CA 55.418 55.418 54.121 1.297 RESID 94 (A): CB 19.268 19.268 18.412 0.856 RESID 94 (A): H 7.228 7.228 8.133 -0.905 RESID 95 (I): N 120.330 120.330 120.018 0.312 RESID 95 (I): HA 3.358 3.358 3.856 -0.498 RESID 95 (I): C 175.639 175.639 176.992 -1.353 RESID 95 (I): CA 66.564 66.564 62.521 4.043 RESID 95 (I): CB 38.854 38.854 38.063 0.791 RESID 95 (I): H 7.738 7.738 7.670 0.068 RESID 96 (K): N 119.846 119.846 119.319 0.527 RESID 96 (K): HA 3.144 3.144 3.902 -0.758 RESID 96 (K): C 177.288 177.288 179.193 -1.905 RESID 96 (K): CA 60.420 60.420 59.279 1.141 RESID 96 (K): CB 32.612 32.612 31.262 1.350 RESID 96 (K): H 8.087 8.087 7.615 0.472 RESID 97 (Q): N 116.484 116.484 119.268 -2.784 RESID 97 (Q): HA 3.848 3.848 4.060 -0.212 RESID 97 (Q): C 177.461 177.461 178.149 -0.688 RESID 97 (Q): CA 59.069 59.069 58.964 0.105 RESID 97 (Q): CB 28.799 28.799 28.464 0.335 RESID 97 (Q): H 7.700 7.700 7.553 0.147 RESID 98 (A): N 121.852 121.852 122.307 -0.455 RESID 98 (A): HA 3.921 3.921 4.074 -0.153 RESID 98 (A): C 174.452 174.452 179.867 -5.415 RESID 98 (A): CA 55.207 55.207 54.915 0.292 RESID 98 (A): CB 18.356 18.356 18.617 -0.261 RESID 98 (A): H 7.456 7.456 7.508 -0.052 RESID 99 (I): N 118.810 118.810 118.953 -0.143 RESID 99 (I): HA 3.037 3.037 3.768 -0.731 RESID 99 (I): C 176.476 176.476 178.049 -1.573 RESID 99 (I): CA 65.925 65.925 63.490 2.435 RESID 99 (I): CB 38.622 38.622 37.203 1.419 RESID 99 (I): H 7.692 7.692 8.981 -1.289 RESID 100 (A): N 120.478 120.478 120.698 -0.220 RESID 100 (A): HA 3.713 3.713 4.153 -0.440 RESID 100 (A): C 179.910 179.910 178.797 1.113 RESID 100 (A): CA 55.491 55.491 54.096 1.395 RESID 100 (A): CB 18.656 18.656 18.730 -0.074 RESID 100 (A): H 8.164 8.164 7.935 0.229 RESID 101 (A): N 116.616 116.616 120.709 -4.093 RESID 101 (A): HA 4.084 4.084 4.140 -0.056 RESID 101 (A): C 177.705 177.705 179.012 -1.307 RESID 101 (A): CA 54.113 54.113 53.931 0.181 RESID 101 (A): CB 19.576 19.576 19.423 0.153 RESID 101 (A): H 7.649 7.649 7.826 -0.177 RESID 102 (N): N 114.293 114.293 116.288 -1.995 RESID 102 (N): HA 4.753 4.753 4.628 0.125 RESID 102 (N): C 172.210 172.210 176.576 -4.366 RESID 102 (N): CA 54.809 54.809 53.845 0.964 RESID 102 (N): CB 43.388 43.388 39.260 4.128 RESID 102 (N): H 7.110 7.110 8.118 -1.008 N HA C CA CB H RESID 3 (T): 4.905 -0.418 -0.560 2.013 -0.166 -0.344 RESID 4 (Q): 5.241 -0.092 1.130 0.525 0.113 0.653 RESID 5 (F): 3.560 0.343 -1.154 2.221 0.586 -0.151 RESID 6 (K): 4.390 0.139 0.612 0.269 0.574 1.287 RESID 7 (T): -0.308 -0.012 -1.519 0.325 0.855 0.105 RESID 8 (A): -0.585 -0.416 -0.893 0.076 0.540 -0.045 RESID 9 (S): -0.123 0.047 -0.139 -0.236 0.087 -0.339 RESID 10 (E): 1.857 0.133 0.028 0.427 2.586 -0.100 RESID 11 (F): 1.217 -0.745 0.075 0.305 -0.928 -0.823 RESID 12 (D): -0.470 0.128 -0.460 -0.115 0.580 -1.065 RESID 13 (S): -2.269 -0.103 0.747 0.363 0.537 -0.427 RESID 14 (A): 1.835 0.031 0.360 0.219 0.617 0.684 RESID 15 (I): -6.750 -0.025 -1.302 0.093 1.276 -0.755 RESID 16 (A): 2.266 -0.239 -1.299 -0.090 0.423 -0.738 RESID 17 (Q): -3.014 -0.051 0.061 1.195 4.862 -0.441 RESID 18 (D): 2.515 0.180 -0.652 ----- -0.238 0.013 RESID 19 (K): 3.797 -0.100 -2.039 0.771 -0.194 0.311 RESID 20 (L): -1.771 0.167 -1.227 2.874 0.818 -0.189 RESID 21 (V): 0.773 -0.131 -1.174 0.579 1.740 0.179 RESID 22 (V): 2.028 -0.470 0.177 1.220 0.389 0.230 RESID 23 (V): -4.465 -0.776 0.031 1.442 -0.437 1.401 RESID 24 (A): 3.369 -0.551 -2.169 2.442 -1.447 0.042 RESID 25 (F): -1.075 0.437 -0.262 -0.950 1.842 0.888 RESID 26 (Y): -3.709 0.378 -2.509 -1.958 -0.308 0.438 RESID 27 (A): -5.571 0.103 3.751 -0.147 2.456 -1.429 RESID 28 (T): 8.766 -0.301 -0.604 3.409 0.259 2.517 RESID 29 (W): -7.830 -0.309 ----- -0.523 2.149 -1.035 RESID 30 (C): ----- -1.016 ----- 1.142 6.740 ----- RESID 31 (G): ----- ----- ----- 2.219 ----- ----- RESID 32 (P): ----- 0.148 -1.283 0.349 0.912 ----- RESID 33 (C): -0.436 -0.560 ----- 5.442 8.907 0.145 RESID 34 (K): ----- -0.025 0.282 0.452 0.321 ----- RESID 35 (M): 2.101 -0.229 -0.536 0.126 -0.790 0.010 RESID 36 (I): -6.391 0.525 -0.495 -2.133 2.125 -1.065 RESID 37 (A): 2.380 0.194 ----- 0.676 -0.109 -0.503 RESID 38 (P): ----- 0.132 0.383 0.253 -0.089 ----- RESID 39 (M): 1.368 0.177 -3.178 1.167 0.244 -0.108 RESID 40 (I): 1.194 0.434 -0.703 0.696 0.385 -0.636 RESID 41 (E): -0.686 -0.235 0.466 0.879 0.839 -0.023 RESID 42 (K): 1.530 -0.100 0.163 0.202 -0.900 -0.263 RESID 43 (F): 3.945 0.264 1.394 0.708 -0.429 -0.009 RESID 44 (S): 4.145 -0.091 -0.029 1.936 -1.080 0.306 RESID 45 (E): 0.823 -0.304 0.460 0.595 -0.436 -1.092 RESID 46 (Q): 0.857 -0.603 2.242 3.374 0.811 0.139 RESID 47 (Y): -0.266 -0.045 ----- 4.003 1.639 -0.757 RESID 48 (P): ----- 0.224 -0.218 -0.117 0.868 ----- RESID 49 (Q): 6.102 0.006 -0.515 2.353 -0.680 1.433 RESID 50 (A): 6.014 0.750 -0.876 0.373 1.835 1.076 RESID 51 (D): 1.664 0.656 0.104 0.525 0.756 0.490 RESID 52 (F): -1.678 0.145 -0.557 0.131 1.912 0.686 RESID 53 (Y): -0.477 0.332 -0.622 0.134 5.079 -0.225 RESID 54 (K): -6.143 0.500 -2.535 -1.380 1.726 -0.463 RESID 55 (L): 0.364 -0.167 -4.358 2.495 2.589 -0.350 RESID 56 (D): 7.417 -0.994 0.370 1.361 0.603 -0.281 RESID 57 (V): -0.737 -0.542 -0.521 0.601 -0.080 -0.256 RESID 58 (D): 1.379 0.249 -0.894 0.830 -0.537 0.180 RESID 59 (E): 2.891 -0.093 -1.197 0.679 1.110 -0.359 RESID 60 (L): 1.608 0.161 -0.930 -0.367 2.829 -0.667 RESID 61 (G): 2.794 ----- 0.434 1.796 ----- 0.554 RESID 62 (D): 0.297 -0.016 0.240 0.021 -0.165 0.809 RESID 63 (V): 1.826 -0.322 1.969 0.820 -0.064 -0.558 RESID 64 (A): 1.844 1.275 -1.399 1.728 0.517 -0.142 RESID 65 (Q): 1.217 0.108 ----- 0.961 0.146 0.048 RESID 66 (K): 0.813 -0.056 -0.977 0.588 0.621 0.249 RESID 67 (N): -0.732 -0.234 -2.545 1.062 1.766 -0.359 RESID 68 (E): -0.184 -0.167 0.033 0.572 0.377 0.073 RESID 69 (V): 1.477 0.035 -0.798 -0.498 -0.657 -0.245 RESID 70 (S): -0.165 -0.249 -0.893 -0.216 0.676 -0.150 RESID 71 (A): 2.914 -0.250 -0.180 0.331 0.076 0.218 RESID 72 (M): 0.677 -0.094 ----- 5.304 2.506 0.165 RESID 73 (P): ----- 0.169 -0.612 1.488 2.321 ----- RESID 74 (T): -0.473 0.342 -2.668 1.650 3.893 -0.875 RESID 75 (L): 2.029 0.258 -0.417 -0.033 0.843 0.221 RESID 76 (L): 0.105 -0.026 -2.152 0.407 3.367 0.751 RESID 77 (L): 3.311 -0.176 -1.740 1.444 0.744 0.263 RESID 78 (F): -0.081 0.588 -0.950 -0.403 1.583 0.405 RESID 79 (K): -3.753 -0.365 0.934 2.876 2.685 -0.003 RESID 80 (N): 1.933 -0.056 -0.377 0.720 1.872 -0.382 RESID 81 (G): -0.380 ----- -1.912 -0.013 ----- -0.261 RESID 82 (K): 1.418 0.443 -1.264 0.539 2.600 -0.483 RESID 83 (E): 8.783 0.112 3.038 -0.108 1.155 0.699 RESID 84 (V): 3.371 0.247 1.393 -0.349 -0.443 1.026 RESID 85 (A): 1.191 -0.139 -0.842 1.397 0.980 -0.170 RESID 86 (K): -1.141 0.393 -0.155 0.213 1.905 -0.275 RESID 87 (V): 0.960 -0.118 -0.095 1.191 -0.014 0.065 RESID 88 (V): 2.942 0.027 0.992 1.018 0.975 0.512 RESID 89 (G): -1.060 ----- ----- -2.075 ----- 0.424 RESID 90 (A): ----- 0.117 -1.528 -1.618 0.653 ----- RESID 91 (N): 4.135 0.171 ----- -0.350 1.025 -0.959 RESID 92 (P): ----- -0.278 ----- -1.443 ----- ----- RESID 93 (A): ----- -0.348 0.872 1.163 0.100 ----- RESID 94 (A): 1.497 -0.164 1.189 1.297 0.856 -0.905 RESID 95 (I): 0.312 -0.498 -1.353 4.043 0.791 0.068 RESID 96 (K): 0.527 -0.758 -1.905 1.141 1.350 0.472 RESID 97 (Q): -2.784 -0.212 -0.688 0.105 0.335 0.147 RESID 98 (A): -0.455 -0.153 -5.415 0.292 -0.261 -0.052 RESID 99 (I): -0.143 -0.731 -1.573 2.435 1.419 -1.289 RESID 100 (A): -0.220 -0.440 1.113 1.395 -0.074 0.229 RESID 101 (A): -4.093 -0.056 -1.307 0.181 0.153 -0.177 RESID 102 (N): -1.995 0.125 -4.366 0.964 4.128 -1.008 DATA CS_STAT_INFO N RMS: 3.160 ppm Count: 91 Average Difference: -0.773 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 105 Average Difference: 0.036 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.534 ppm Count: 89 Average Difference: 0.567 +/- 1.434 ppm DATA CS_STAT_INFO CA RMS: 1.548 ppm Count: 100 Average Difference: -0.796 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.893 ppm Count: 96 Average Difference: -1.005 +/- 1.612 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 91 Average Difference: 0.027 +/- 0.651 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 125.982 125.982 120.318 5.664 RESID 2 (V): HA 4.054 4.054 4.616 -0.562 RESID 2 (V): CA 61.397 61.397 61.606 -0.209 RESID 2 (V): CB 32.844 32.844 33.073 -0.229 RESID 2 (V): H 8.576 8.576 8.332 0.244 RESID 3 (T): N 126.926 126.926 120.676 6.250 RESID 3 (T): HA 4.120 4.120 4.410 -0.290 RESID 3 (T): C 172.671 172.671 173.452 -0.781 RESID 3 (T): CA 64.010 64.010 62.901 1.109 RESID 3 (T): CB 70.030 70.030 69.771 0.259 RESID 3 (T): H 7.787 7.787 8.130 -0.343 RESID 4 (Q): N 128.743 128.743 123.212 5.531 RESID 4 (Q): HA 4.726 4.726 4.687 0.039 RESID 4 (Q): C 176.254 176.254 174.770 1.484 RESID 4 (Q): CA 54.925 54.925 54.107 0.818 RESID 4 (Q): CB 30.039 30.039 30.067 -0.028 RESID 4 (Q): H 8.976 8.976 8.286 0.690 RESID 5 (F): N 127.295 127.295 125.279 2.016 RESID 5 (F): HA 4.793 4.793 4.420 0.373 RESID 5 (F): C 175.627 175.627 176.535 -0.908 RESID 5 (F): CA 59.080 59.080 57.151 1.929 RESID 5 (F): CB 41.083 41.083 41.091 -0.008 RESID 5 (F): H 8.434 8.434 8.429 0.005 RESID 6 (K): N 120.464 120.464 116.396 4.068 RESID 6 (K): HA 4.623 4.623 4.429 0.194 RESID 6 (K): C 176.504 176.504 175.836 0.668 RESID 6 (K): CA 56.526 56.526 56.392 0.134 RESID 6 (K): CB 34.660 34.660 33.688 0.972 RESID 6 (K): H 9.821 9.821 8.539 1.282 RESID 7 (T): N 108.286 108.286 109.260 -0.974 RESID 7 (T): HA 4.738 4.738 4.616 0.122 RESID 7 (T): C 173.410 173.410 174.802 -1.392 RESID 7 (T): CA 59.287 59.287 60.297 -1.010 RESID 7 (T): CB 73.138 73.138 72.080 1.058 RESID 7 (T): H 7.467 7.467 7.421 0.046 RESID 8 (A): N 125.007 125.007 124.933 0.074 RESID 8 (A): HA 3.705 3.705 3.994 -0.289 RESID 8 (A): C 178.859 178.859 179.642 -0.783 RESID 8 (A): CA 55.453 55.453 55.658 -0.205 RESID 8 (A): CB 18.689 18.689 18.065 0.624 RESID 8 (A): H 9.038 9.038 8.825 0.213 RESID 9 (S): N 113.408 113.408 113.807 -0.399 RESID 9 (S): HA 4.124 4.124 4.066 0.058 RESID 9 (S): C 176.575 176.575 177.127 -0.552 RESID 9 (S): CA 61.528 61.528 61.791 -0.264 RESID 9 (S): CB 62.703 62.703 62.295 0.408 RESID 9 (S): H 8.159 8.159 8.554 -0.395 RESID 10 (E): N 123.005 123.005 121.046 1.959 RESID 10 (E): HA 3.853 3.853 3.766 0.087 RESID 10 (E): C 178.294 178.294 178.032 0.262 RESID 10 (E): CA 59.266 59.266 58.382 0.884 RESID 10 (E): CB 31.536 31.536 28.828 2.708 RESID 10 (E): H 7.552 7.552 7.304 0.248 RESID 11 (F): N 121.633 121.633 120.482 1.151 RESID 11 (F): HA 2.864 2.864 3.408 -0.544 RESID 11 (F): C 176.786 176.786 176.755 0.031 RESID 11 (F): CA 61.182 61.182 60.793 0.389 RESID 11 (F): CB 38.202 38.202 39.067 -0.865 RESID 11 (F): H 6.632 6.632 7.559 -0.927 RESID 12 (D): N 118.991 118.991 119.224 -0.233 RESID 12 (D): HA 3.841 3.841 3.857 -0.016 RESID 12 (D): C 178.286 178.286 178.863 -0.577 RESID 12 (D): CA 57.547 57.547 57.826 -0.279 RESID 12 (D): CB 40.790 40.790 40.103 0.687 RESID 12 (D): H 7.687 7.687 8.871 -1.185 RESID 13 (S): N 112.966 112.966 114.944 -1.978 RESID 13 (S): HA 4.022 4.022 4.150 -0.128 RESID 13 (S): C 175.827 175.827 175.344 0.483 RESID 13 (S): CA 61.410 61.410 60.174 1.236 RESID 13 (S): CB 63.499 63.499 63.079 0.420 RESID 13 (S): H 7.563 7.563 7.515 0.048 RESID 14 (A): N 124.823 124.823 122.284 2.539 RESID 14 (A): HA 4.025 4.025 4.145 -0.120 RESID 14 (A): C 179.909 179.909 179.782 0.127 RESID 14 (A): CA 54.710 54.710 54.200 0.510 RESID 14 (A): CB 19.286 19.286 19.442 -0.156 RESID 14 (A): H 7.671 7.671 7.032 0.639 RESID 15 (I): N 108.002 108.002 115.101 -7.099 RESID 15 (I): HA 3.721 3.721 3.690 0.031 RESID 15 (I): C 175.512 175.512 176.771 -1.259 RESID 15 (I): CA 64.058 64.058 64.026 0.032 RESID 15 (I): CB 38.277 38.277 36.921 1.356 RESID 15 (I): H 7.195 7.195 8.136 -0.941 RESID 16 (A): N 123.051 123.051 120.746 2.305 RESID 16 (A): HA 4.013 4.013 4.283 -0.270 RESID 16 (A): C 176.636 176.636 177.975 -1.339 RESID 16 (A): CA 52.318 52.318 52.412 -0.094 RESID 16 (A): CB 18.956 18.956 18.593 0.363 RESID 16 (A): H 6.623 6.623 7.389 -0.766 RESID 17 (Q): N 116.236 116.236 119.445 -3.209 RESID 17 (Q): HA 4.198 4.198 4.167 0.031 RESID 17 (Q): C 174.965 174.965 174.907 0.058 RESID 17 (Q): CA 56.422 56.422 55.688 0.734 RESID 17 (Q): CB 34.338 34.338 29.290 5.048 RESID 17 (Q): H 7.140 7.140 7.459 -0.319 RESID 18 (D): N 123.905 123.905 121.121 2.784 RESID 18 (D): HA 4.998 4.998 4.520 0.478 RESID 18 (D): C 174.817 174.817 174.946 -0.129 RESID 18 (D): CB 39.414 39.414 39.259 0.155 RESID 18 (D): H 8.651 8.651 8.740 -0.089 RESID 19 (K): N 119.499 119.499 115.243 4.256 RESID 19 (K): HA 4.384 4.384 4.506 -0.122 RESID 19 (K): C 172.740 172.740 174.940 -2.200 RESID 19 (K): CA 55.163 55.163 54.088 1.075 RESID 19 (K): CB 34.721 34.721 35.264 -0.543 RESID 19 (K): H 7.950 7.950 7.599 0.351 RESID 20 (L): N 121.877 121.877 123.820 -1.943 RESID 20 (L): HA 4.972 4.972 4.723 0.249 RESID 20 (L): C 173.937 173.937 175.443 -1.506 RESID 20 (L): CA 57.132 57.132 54.972 2.160 RESID 20 (L): CB 42.012 42.012 41.300 0.712 RESID 20 (L): H 8.641 8.641 8.841 -0.200 RESID 21 (V): N 129.812 129.812 127.689 2.123 RESID 21 (V): HA 4.439 4.439 4.420 0.019 RESID 21 (V): C 173.493 173.493 173.776 -0.283 RESID 21 (V): CA 62.510 62.510 61.388 1.123 RESID 21 (V): CB 34.732 34.732 33.937 0.795 RESID 21 (V): H 9.263 9.263 8.875 0.388 RESID 22 (V): N 131.684 131.684 129.164 2.520 RESID 22 (V): HA 4.408 4.408 4.675 -0.267 RESID 22 (V): C 174.331 174.331 173.383 0.948 RESID 22 (V): CA 61.561 61.561 59.586 1.975 RESID 22 (V): CB 33.630 33.630 32.668 0.962 RESID 22 (V): H 9.006 9.006 8.954 0.052 RESID 23 (V): N 126.475 126.475 130.671 -4.196 RESID 23 (V): HA 4.422 4.422 5.124 -0.702 RESID 23 (V): C 174.342 174.342 174.133 0.209 RESID 23 (V): CA 61.672 61.672 60.267 1.405 RESID 23 (V): CB 34.042 34.042 35.489 -1.446 RESID 23 (V): H 9.551 9.551 7.971 1.580 RESID 24 (A): N 131.649 131.649 127.007 4.642 RESID 24 (A): HA 4.953 4.953 5.598 -0.645 RESID 24 (A): C 174.683 174.683 176.956 -2.273 RESID 24 (A): CA 51.712 51.712 49.702 2.010 RESID 24 (A): CB 20.149 20.149 21.564 -1.415 RESID 24 (A): H 8.991 8.991 8.154 0.837 RESID 25 (F): N 124.535 124.535 124.751 -0.216 RESID 25 (F): HA 5.002 5.002 4.473 0.529 RESID 25 (F): C 174.231 174.231 174.538 -0.307 RESID 25 (F): CA 58.196 58.196 59.770 -1.574 RESID 25 (F): CB 40.231 40.231 39.026 1.205 RESID 25 (F): H 9.231 9.231 9.072 0.159 RESID 26 (Y): N 121.986 121.986 123.478 -1.492 RESID 26 (Y): HA 5.112 5.112 4.645 0.467 RESID 26 (Y): C 170.727 170.727 174.475 -3.748 RESID 26 (Y): CA 55.240 55.240 56.416 -1.176 RESID 26 (Y): CB 43.023 43.023 43.727 -0.704 RESID 26 (Y): H 8.869 8.869 8.835 0.034 RESID 27 (A): N 117.474 117.474 119.931 -2.457 RESID 27 (A): HA 4.329 4.329 4.376 -0.047 RESID 27 (A): C 178.755 178.755 176.914 1.841 RESID 27 (A): CA 50.966 50.966 51.432 -0.466 RESID 27 (A): CB 22.735 22.735 20.133 2.602 RESID 27 (A): H 6.235 6.235 7.976 -1.741 RESID 28 (T): N 119.624 119.624 117.948 1.676 RESID 28 (T): HA 3.907 3.907 4.037 -0.130 RESID 28 (T): C 174.360 174.360 175.045 -0.685 RESID 28 (T): CA 65.865 65.865 64.948 0.917 RESID 28 (T): CB 69.336 69.336 68.959 0.377 RESID 28 (T): H 10.381 10.381 8.625 1.756 RESID 29 (W): N 115.983 115.983 117.698 -1.715 RESID 29 (W): HA 4.590 4.590 4.993 -0.403 RESID 29 (W): CA 53.924 53.924 53.539 0.385 RESID 29 (W): CB 29.460 29.460 28.221 1.239 RESID 29 (W): H 6.472 6.472 6.723 -0.251 RESID 30 (C): HA 3.857 3.857 4.957 -1.100 RESID 30 (C): CA 58.536 58.536 57.245 1.292 RESID 30 (C): CB 37.005 37.005 29.836 7.169 RESID 31 (G): CA 48.989 48.989 47.405 1.584 RESID 32 (P): HA 4.398 4.398 4.396 0.002 RESID 32 (P): C 177.189 177.189 178.307 -1.118 RESID 32 (P): CA 65.366 65.366 64.348 1.018 RESID 32 (P): CB 32.289 32.289 31.193 1.096 RESID 33 (C): N 111.468 111.468 115.565 -4.097 RESID 33 (C): HA 4.223 4.223 3.460 0.763 RESID 33 (C): CA 65.801 65.801 62.963 2.838 RESID 33 (C): CB 34.949 34.949 25.881 9.068 RESID 33 (C): H 7.991 7.991 8.092 -0.101 RESID 34 (K): HA 3.968 3.968 3.988 -0.020 RESID 34 (K): C 178.052 178.052 178.218 -0.166 RESID 34 (K): CA 59.661 59.661 59.227 0.434 RESID 34 (K): CB 32.513 32.513 32.239 0.274 RESID 35 (M): N 117.236 117.236 115.676 1.560 RESID 35 (M): HA 4.194 4.194 4.254 -0.060 RESID 35 (M): C 177.451 177.451 178.294 -0.843 RESID 35 (M): CA 57.938 57.938 58.211 -0.272 RESID 35 (M): CB 32.628 32.628 33.200 -0.572 RESID 35 (M): H 7.326 7.326 7.519 -0.193 RESID 36 (I): N 113.758 113.758 119.246 -5.488 RESID 36 (I): HA 4.345 4.345 3.913 0.432 RESID 36 (I): C 176.183 176.183 176.733 -0.550 RESID 36 (I): CA 60.656 60.656 62.513 -1.857 RESID 36 (I): CB 39.657 39.657 37.235 2.422 RESID 36 (I): H 7.315 7.315 7.739 -0.424 RESID 37 (A): N 126.738 126.738 125.311 1.427 RESID 37 (A): HA 4.095 4.095 4.567 -0.472 RESID 37 (A): CA 57.562 57.562 56.190 1.372 RESID 37 (A): CB 15.912 15.912 16.511 -0.599 RESID 37 (A): H 7.447 7.447 7.933 -0.486 RESID 38 (P): HA 4.270 4.270 4.229 0.041 RESID 38 (P): C 178.922 178.922 178.648 0.274 RESID 38 (P): CA 65.743 65.743 65.387 0.356 RESID 38 (P): CB 31.224 31.224 31.371 -0.147 RESID 39 (M): N 118.310 118.310 117.726 0.584 RESID 39 (M): HA 3.859 3.859 3.921 -0.062 RESID 39 (M): C 174.441 174.441 178.346 -3.905 RESID 39 (M): CA 58.390 58.390 58.106 0.284 RESID 39 (M): CB 31.394 31.394 31.489 -0.096 RESID 39 (M): H 7.063 7.063 7.278 -0.215 RESID 40 (I): N 119.013 119.013 118.345 0.668 RESID 40 (I): HA 3.595 3.595 3.428 0.167 RESID 40 (I): C 177.267 177.267 178.072 -0.805 RESID 40 (I): CA 64.393 64.393 64.644 -0.251 RESID 40 (I): CB 36.259 36.259 37.413 -1.154 RESID 40 (I): H 7.752 7.752 8.605 -0.853 RESID 41 (E): N 119.530 119.530 121.162 -1.632 RESID 41 (E): HA 3.572 3.572 3.806 -0.234 RESID 41 (E): C 179.597 179.597 178.734 0.863 RESID 41 (E): CA 59.878 59.878 59.682 0.196 RESID 41 (E): CB 29.900 29.900 29.369 0.530 RESID 41 (E): H 7.442 7.442 7.741 -0.299 RESID 42 (K): N 122.053 122.053 120.821 1.232 RESID 42 (K): HA 3.932 3.932 4.055 -0.123 RESID 42 (K): C 179.390 179.390 179.043 0.347 RESID 42 (K): CA 59.532 59.532 58.413 1.119 RESID 42 (K): CB 31.281 31.281 31.729 -0.448 RESID 42 (K): H 7.428 7.428 8.065 -0.637 RESID 43 (F): N 120.250 120.250 116.999 3.251 RESID 43 (F): HA 4.639 4.639 4.429 0.210 RESID 43 (F): C 177.337 177.337 176.652 0.685 RESID 43 (F): CA 59.331 59.331 56.953 2.378 RESID 43 (F): CB 37.737 37.737 37.732 0.005 RESID 43 (F): H 8.337 8.337 8.319 0.018 RESID 44 (S): N 117.203 117.203 113.755 3.448 RESID 44 (S): HA 2.967 2.967 3.102 -0.135 RESID 44 (S): C 174.934 174.934 174.741 0.193 RESID 44 (S): CA 61.159 61.159 60.143 1.016 RESID 44 (S): CB 62.353 62.353 62.059 0.295 RESID 44 (S): H 7.754 7.754 7.642 0.112 RESID 45 (E): N 121.664 121.664 119.614 2.050 RESID 45 (E): HA 4.049 4.049 4.045 0.004 RESID 45 (E): C 177.360 177.360 178.169 -0.809 RESID 45 (E): CA 57.739 57.739 57.596 0.143 RESID 45 (E): CB 30.191 30.191 29.693 0.498 RESID 45 (E): H 6.884 6.884 7.223 -0.339 RESID 46 (Q): N 118.766 118.766 116.904 1.862 RESID 46 (Q): HA 3.948 3.948 4.098 -0.150 RESID 46 (Q): C 177.431 177.431 177.048 0.383 RESID 46 (Q): CA 58.372 58.372 57.043 1.329 RESID 46 (Q): CB 30.160 30.160 29.630 0.530 RESID 46 (Q): H 7.551 7.551 7.343 0.208 RESID 47 (Y): N 117.012 117.012 117.473 -0.461 RESID 47 (Y): HA 4.971 4.971 4.899 0.072 RESID 47 (Y): CA 56.523 56.523 54.333 2.190 RESID 47 (Y): CB 38.479 38.479 37.318 1.161 RESID 47 (Y): H 7.426 7.426 7.302 0.124 RESID 48 (P): HA 4.388 4.388 4.570 -0.182 RESID 48 (P): C 176.927 176.927 177.452 -0.525 RESID 48 (P): CA 65.425 65.425 63.826 1.599 RESID 48 (P): CB 32.619 32.619 32.209 0.410 RESID 49 (Q): N 120.194 120.194 116.834 3.360 RESID 49 (Q): HA 4.369 4.369 4.289 0.080 RESID 49 (Q): C 174.438 174.438 175.326 -0.888 RESID 49 (Q): CA 56.832 56.832 56.386 0.446 RESID 49 (Q): CB 28.164 28.164 28.733 -0.569 RESID 49 (Q): H 9.624 9.624 8.564 1.060 RESID 50 (A): N 128.180 128.180 122.236 5.944 RESID 50 (A): HA 5.048 5.048 4.510 0.538 RESID 50 (A): C 174.685 174.685 175.983 -1.298 RESID 50 (A): CA 50.518 50.518 50.366 0.152 RESID 50 (A): CB 22.754 22.754 21.360 1.394 RESID 50 (A): H 8.179 8.179 7.663 0.516 RESID 51 (D): N 121.032 121.032 123.942 -2.910 RESID 51 (D): HA 5.102 5.102 4.663 0.439 RESID 51 (D): C 174.171 174.171 174.876 -0.705 RESID 51 (D): CA 53.515 53.515 53.967 -0.452 RESID 51 (D): CB 44.782 44.782 42.495 2.287 RESID 51 (D): H 8.435 8.435 8.275 0.160 RESID 52 (F): N 121.696 121.696 121.455 0.241 RESID 52 (F): HA 5.172 5.172 5.125 0.047 RESID 52 (F): C 174.110 174.110 173.857 0.253 RESID 52 (F): CA 57.189 57.189 55.506 1.683 RESID 52 (F): CB 42.291 42.291 38.453 3.838 RESID 52 (F): H 8.983 8.983 7.627 1.356 RESID 53 (Y): N 122.042 122.042 122.234 -0.192 RESID 53 (Y): HA 5.495 5.495 5.191 0.304 RESID 53 (Y): C 174.002 174.002 175.378 -1.376 RESID 53 (Y): CA 56.214 56.214 56.154 0.060 RESID 53 (Y): CB 46.407 46.407 42.264 4.143 RESID 53 (Y): H 9.362 9.362 9.199 0.163 RESID 54 (K): N 116.808 116.808 120.716 -3.908 RESID 54 (K): HA 5.505 5.505 4.810 0.695 RESID 54 (K): C 172.792 172.792 174.877 -2.085 RESID 54 (K): CA 53.943 53.943 55.831 -1.888 RESID 54 (K): CB 36.950 36.950 35.598 1.352 RESID 54 (K): H 8.463 8.463 9.016 -0.553 RESID 55 (L): N 123.826 123.826 123.515 0.311 RESID 55 (L): HA 4.472 4.472 4.479 -0.007 RESID 55 (L): C 171.652 171.652 175.247 -3.595 RESID 55 (L): CA 55.906 55.906 53.449 2.457 RESID 55 (L): CB 46.528 46.528 43.923 2.605 RESID 55 (L): H 8.688 8.688 8.949 -0.261 RESID 56 (D): N 127.169 127.169 119.222 7.947 RESID 56 (D): HA 4.130 4.130 4.707 -0.577 RESID 56 (D): C 177.692 177.692 176.830 0.862 RESID 56 (D): CA 54.074 54.074 53.312 0.762 RESID 56 (D): CB 41.388 41.388 41.213 0.175 RESID 56 (D): H 8.595 8.595 8.680 -0.085 RESID 57 (V): N 123.562 123.562 123.501 0.061 RESID 57 (V): HA 3.491 3.491 3.959 -0.468 RESID 57 (V): C 175.413 175.413 175.619 -0.206 RESID 57 (V): CA 65.095 65.095 64.804 0.291 RESID 57 (V): CB 31.658 31.658 32.223 -0.565 RESID 57 (V): H 8.712 8.712 8.430 0.282 RESID 58 (D): N 120.070 120.070 116.797 3.273 RESID 58 (D): HA 4.827 4.827 4.590 0.237 RESID 58 (D): C 177.131 177.131 177.755 -0.624 RESID 58 (D): CA 57.693 57.693 56.676 1.017 RESID 58 (D): CB 40.827 40.827 40.890 -0.063 RESID 58 (D): H 8.670 8.670 8.502 0.168 RESID 59 (E): N 120.889 120.889 117.526 3.363 RESID 59 (E): HA 4.358 4.358 4.510 -0.152 RESID 59 (E): C 176.606 176.606 176.862 -0.256 RESID 59 (E): CA 57.881 57.881 56.611 1.270 RESID 59 (E): CB 32.138 32.138 31.396 0.742 RESID 59 (E): H 7.616 7.616 7.764 -0.148 RESID 60 (L): N 122.457 122.457 120.994 1.463 RESID 60 (L): HA 4.916 4.916 4.715 0.201 RESID 60 (L): C 176.538 176.538 177.568 -1.030 RESID 60 (L): CA 52.864 52.864 53.228 -0.364 RESID 60 (L): CB 42.270 42.270 40.614 1.656 RESID 60 (L): H 7.690 7.690 8.220 -0.530 RESID 61 (G): N 112.065 112.065 109.268 2.797 RESID 61 (G): C 175.917 175.917 175.593 0.324 RESID 61 (G): CA 48.760 48.760 46.756 2.004 RESID 61 (G): H 8.267 8.267 8.563 -0.296 RESID 62 (D): N 120.904 120.904 121.138 -0.234 RESID 62 (D): HA 4.302 4.302 4.451 -0.149 RESID 62 (D): C 178.355 178.355 178.046 0.309 RESID 62 (D): CA 57.045 57.045 58.088 -1.043 RESID 62 (D): CB 39.646 39.646 40.490 -0.844 RESID 62 (D): H 9.155 9.155 8.261 0.894 RESID 63 (V): N 121.465 121.465 119.613 1.852 RESID 63 (V): HA 3.310 3.310 3.657 -0.347 RESID 63 (V): C 178.724 178.724 177.002 1.722 RESID 63 (V): CA 65.878 65.878 65.581 0.297 RESID 63 (V): CB 31.718 31.718 31.737 -0.019 RESID 63 (V): H 7.263 7.263 7.910 -0.647 RESID 64 (A): N 123.341 123.341 121.382 1.959 RESID 64 (A): HA 3.774 3.774 3.512 0.262 RESID 64 (A): C 177.984 177.984 179.458 -1.474 RESID 64 (A): CA 56.326 56.326 55.136 1.190 RESID 64 (A): CB 18.296 18.296 18.106 0.190 RESID 64 (A): H 7.248 7.248 7.726 -0.478 RESID 65 (Q): N 118.749 118.749 117.557 1.192 RESID 65 (Q): HA 4.013 4.013 3.997 0.016 RESID 65 (Q): CA 59.524 59.524 58.621 0.903 RESID 65 (Q): CB 28.802 28.802 28.625 0.177 RESID 65 (Q): H 8.276 8.276 7.780 0.496 RESID 66 (K): N 120.950 120.950 120.388 0.562 RESID 66 (K): HA 4.033 4.033 4.081 -0.048 RESID 66 (K): C 176.439 176.439 177.958 -1.519 RESID 66 (K): CA 59.276 59.276 58.888 0.388 RESID 66 (K): CB 32.706 32.706 32.335 0.371 RESID 66 (K): H 7.984 7.984 7.959 0.025 RESID 67 (N): N 115.512 115.512 115.060 0.452 RESID 67 (N): HA 4.698 4.698 4.966 -0.268 RESID 67 (N): C 171.075 171.075 173.669 -2.594 RESID 67 (N): CA 54.555 54.555 53.195 1.360 RESID 67 (N): CB 40.572 40.572 38.751 1.821 RESID 67 (N): H 7.052 7.052 7.565 -0.513 RESID 68 (E): N 115.540 115.540 115.389 0.151 RESID 68 (E): HA 3.724 3.724 3.828 -0.104 RESID 68 (E): C 175.135 175.135 174.965 0.170 RESID 68 (E): CA 57.472 57.472 57.192 0.280 RESID 68 (E): CB 27.320 27.320 27.041 0.279 RESID 68 (E): H 7.708 7.708 7.653 0.055 RESID 69 (V): N 121.037 121.037 119.127 1.910 RESID 69 (V): HA 3.891 3.891 3.926 -0.035 RESID 69 (V): C 174.845 174.845 175.000 -0.155 RESID 69 (V): CA 63.315 63.315 62.810 0.505 RESID 69 (V): CB 31.259 31.259 31.190 0.069 RESID 69 (V): H 7.786 7.786 8.262 -0.476 RESID 70 (S): N 123.071 123.071 123.457 -0.386 RESID 70 (S): HA 4.453 4.453 4.492 -0.039 RESID 70 (S): C 172.450 172.450 174.487 -2.037 RESID 70 (S): CA 58.194 58.194 58.687 -0.493 RESID 70 (S): CB 65.148 65.148 64.240 0.908 RESID 70 (S): H 8.556 8.556 8.727 -0.171 RESID 71 (A): N 127.000 127.000 124.956 2.044 RESID 71 (A): HA 4.554 4.554 4.419 0.135 RESID 71 (A): C 175.018 175.018 176.063 -1.045 RESID 71 (A): CA 51.898 51.898 52.349 -0.451 RESID 71 (A): CB 21.560 21.560 19.723 1.837 RESID 71 (A): H 7.884 7.884 8.086 -0.202 RESID 72 (M): N 120.240 120.240 118.216 2.024 RESID 72 (M): HA 4.827 4.827 4.989 -0.162 RESID 72 (M): CA 57.888 57.888 51.792 6.096 RESID 72 (M): CB 36.102 36.102 34.566 1.536 RESID 72 (M): H 8.664 8.664 8.158 0.506 RESID 73 (P): HA 4.988 4.988 5.241 -0.253 RESID 73 (P): C 175.162 175.162 176.186 -1.024 RESID 73 (P): CA 64.042 64.042 62.318 1.724 RESID 73 (P): CB 35.151 35.151 33.488 1.663 RESID 74 (T): N 114.942 114.942 116.821 -1.879 RESID 74 (T): HA 4.995 4.995 4.695 0.300 RESID 74 (T): C 170.891 170.891 173.171 -2.280 RESID 74 (T): CA 63.926 63.926 62.269 1.657 RESID 74 (T): CB 73.856 73.856 71.220 2.636 RESID 74 (T): H 7.490 7.490 8.539 -1.049 RESID 75 (L): N 132.149 132.149 129.287 2.862 RESID 75 (L): HA 5.493 5.493 5.239 0.254 RESID 75 (L): C 174.331 174.331 175.050 -0.719 RESID 75 (L): CA 53.852 53.852 53.971 -0.119 RESID 75 (L): CB 45.160 45.160 42.236 2.924 RESID 75 (L): H 9.427 9.427 8.995 0.432 RESID 76 (L): N 124.814 124.814 125.702 -0.888 RESID 76 (L): HA 4.932 4.932 4.896 0.036 RESID 76 (L): C 173.732 173.732 175.831 -2.099 RESID 76 (L): CA 54.032 54.032 53.912 0.120 RESID 76 (L): CB 46.726 46.726 43.460 3.266 RESID 76 (L): H 9.240 9.240 8.768 0.472 RESID 77 (L): N 123.770 123.770 122.672 1.098 RESID 77 (L): HA 5.251 5.251 5.454 -0.203 RESID 77 (L): C 174.442 174.442 176.353 -1.911 RESID 77 (L): CA 55.087 55.087 53.834 1.253 RESID 77 (L): CB 43.250 43.250 42.874 0.376 RESID 77 (L): H 8.175 8.175 8.072 0.103 RESID 78 (F): N 122.975 122.975 123.364 -0.389 RESID 78 (F): HA 5.397 5.397 4.845 0.552 RESID 78 (F): C 173.920 173.920 174.421 -0.501 RESID 78 (F): CA 56.867 56.867 57.238 -0.371 RESID 78 (F): CB 44.858 44.858 43.713 1.145 RESID 78 (F): H 9.742 9.742 8.832 0.910 RESID 79 (K): N 118.164 118.164 121.936 -3.772 RESID 79 (K): HA 4.817 4.817 5.013 -0.196 RESID 79 (K): C 177.194 177.194 176.139 1.055 RESID 79 (K): CA 57.980 57.980 55.590 2.390 RESID 79 (K): CB 37.031 37.031 34.515 2.516 RESID 79 (K): H 8.745 8.745 8.574 0.171 RESID 80 (N): N 126.660 126.660 125.360 1.300 RESID 80 (N): HA 4.291 4.291 4.432 -0.141 RESID 80 (N): C 174.868 174.868 175.905 -1.037 RESID 80 (N): CA 54.925 54.925 53.877 1.048 RESID 80 (N): CB 38.055 38.055 36.415 1.640 RESID 80 (N): H 8.893 8.893 9.418 -0.525 RESID 81 (G): N 103.991 103.991 104.649 -0.658 RESID 81 (G): C 172.724 172.724 174.906 -2.182 RESID 81 (G): CA 46.145 46.145 45.923 0.222 RESID 81 (G): H 8.639 8.639 8.796 -0.157 RESID 82 (K): N 120.266 120.266 119.606 0.660 RESID 82 (K): HA 4.937 4.937 4.541 0.396 RESID 82 (K): C 174.364 174.364 175.613 -1.249 RESID 82 (K): CA 55.602 55.602 54.482 1.120 RESID 82 (K): CB 35.830 35.830 33.019 2.811 RESID 82 (K): H 7.576 7.576 8.319 -0.743 RESID 83 (E): N 126.445 126.445 116.987 9.458 RESID 83 (E): HA 3.867 3.867 3.124 0.743 RESID 83 (E): C 176.728 176.728 174.167 2.561 RESID 83 (E): CA 57.345 57.345 57.175 0.170 RESID 83 (E): CB 30.927 30.927 29.247 1.680 RESID 83 (E): H 8.819 8.819 7.723 1.096 RESID 84 (V): N 123.147 123.147 120.385 2.762 RESID 84 (V): HA 4.417 4.417 4.173 0.244 RESID 84 (V): C 175.128 175.128 173.763 1.365 RESID 84 (V): CA 61.453 61.453 62.130 -0.677 RESID 84 (V): CB 33.692 33.692 34.929 -1.237 RESID 84 (V): H 9.258 9.258 8.264 0.994 RESID 85 (A): N 122.281 122.281 121.166 1.115 RESID 85 (A): HA 4.414 4.414 4.599 -0.185 RESID 85 (A): C 173.291 173.291 174.155 -0.864 RESID 85 (A): CA 53.133 53.133 51.590 1.543 RESID 85 (A): CB 22.544 22.544 21.259 1.285 RESID 85 (A): H 7.573 7.573 7.787 -0.214 RESID 86 (K): N 120.704 120.704 120.995 -0.291 RESID 86 (K): HA 4.933 4.933 4.525 0.408 RESID 86 (K): C 174.506 174.506 174.808 -0.302 RESID 86 (K): CA 55.860 55.860 56.388 -0.528 RESID 86 (K): CB 35.979 35.979 34.353 1.626 RESID 86 (K): H 8.014 8.014 8.349 -0.335 RESID 87 (V): N 126.817 126.817 127.591 -0.774 RESID 87 (V): HA 4.276 4.276 4.418 -0.142 RESID 87 (V): C 174.002 174.002 174.398 -0.396 RESID 87 (V): CA 62.070 62.070 61.248 0.822 RESID 87 (V): CB 34.958 34.958 34.572 0.386 RESID 87 (V): H 9.186 9.186 9.161 0.025 RESID 88 (V): N 129.683 129.683 126.146 3.537 RESID 88 (V): HA 4.446 4.446 4.280 0.166 RESID 88 (V): C 175.594 175.594 175.220 0.374 RESID 88 (V): CA 62.462 62.462 61.873 0.589 RESID 88 (V): CB 33.275 33.275 31.408 1.867 RESID 88 (V): H 9.026 9.026 8.597 0.429 RESID 89 (G): N 114.918 114.918 114.387 0.531 RESID 89 (G): CA 44.014 44.014 45.804 -1.790 RESID 89 (G): H 8.298 8.298 7.986 0.312 RESID 90 (A): HA 4.227 4.227 3.946 0.281 RESID 90 (A): C 174.279 174.279 175.479 -1.200 RESID 90 (A): CA 50.915 50.915 53.124 -2.209 RESID 90 (A): CB 18.480 18.480 18.429 0.051 RESID 91 (N): N 121.022 121.022 118.235 2.787 RESID 91 (N): HA 5.114 5.114 4.973 0.141 RESID 91 (N): CA 50.500 50.500 50.315 0.185 RESID 91 (N): CB 39.514 39.514 38.740 0.773 RESID 91 (N): H 7.360 7.360 8.240 -0.880 RESID 92 (P): HA 4.116 4.116 4.382 -0.266 RESID 92 (P): CA 63.392 63.392 64.487 -1.095 RESID 93 (A): HA 4.074 4.074 4.320 -0.246 RESID 93 (A): C 179.673 179.673 178.734 0.939 RESID 93 (A): CA 55.353 55.353 53.912 1.441 RESID 93 (A): CB 18.455 18.455 18.274 0.181 RESID 94 (A): N 121.514 121.514 121.168 0.346 RESID 94 (A): HA 4.064 4.064 4.160 -0.096 RESID 94 (A): C 180.373 180.373 179.183 1.190 RESID 94 (A): CA 55.418 55.418 54.201 1.217 RESID 94 (A): CB 19.268 19.268 18.216 1.052 RESID 94 (A): H 7.228 7.228 8.152 -0.924 RESID 95 (I): N 120.330 120.330 119.038 1.292 RESID 95 (I): HA 3.358 3.358 3.819 -0.461 RESID 95 (I): C 175.639 175.639 177.015 -1.376 RESID 95 (I): CA 66.564 66.564 62.659 3.905 RESID 95 (I): CB 38.854 38.854 38.039 0.815 RESID 95 (I): H 7.738 7.738 7.767 -0.029 RESID 96 (K): N 119.846 119.846 119.200 0.646 RESID 96 (K): HA 3.144 3.144 4.012 -0.868 RESID 96 (K): C 177.288 177.288 179.150 -1.862 RESID 96 (K): CA 60.420 60.420 59.178 1.242 RESID 96 (K): CB 32.612 32.612 31.434 1.178 RESID 96 (K): H 8.087 8.087 7.971 0.116 RESID 97 (Q): N 116.484 116.484 119.583 -3.099 RESID 97 (Q): HA 3.848 3.848 4.047 -0.199 RESID 97 (Q): C 177.461 177.461 178.146 -0.685 RESID 97 (Q): CA 59.069 59.069 59.063 0.006 RESID 97 (Q): CB 28.799 28.799 28.403 0.396 RESID 97 (Q): H 7.700 7.700 7.623 0.077 RESID 98 (A): N 121.852 121.852 121.495 0.357 RESID 98 (A): HA 3.921 3.921 4.104 -0.183 RESID 98 (A): C 174.452 174.452 179.944 -5.492 RESID 98 (A): CA 55.207 55.207 54.808 0.399 RESID 98 (A): CB 18.356 18.356 18.605 -0.248 RESID 98 (A): H 7.456 7.456 7.602 -0.146 RESID 99 (I): N 118.810 118.810 119.067 -0.257 RESID 99 (I): HA 3.037 3.037 3.769 -0.732 RESID 99 (I): C 176.476 176.476 177.853 -1.377 RESID 99 (I): CA 65.925 65.925 62.618 3.307 RESID 99 (I): CB 38.622 38.622 37.140 1.482 RESID 99 (I): H 7.692 7.692 8.688 -0.996 RESID 100 (A): N 120.478 120.478 121.377 -0.899 RESID 100 (A): HA 3.713 3.713 4.196 -0.483 RESID 100 (A): C 179.910 179.910 178.850 1.060 RESID 100 (A): CA 55.491 55.491 54.206 1.286 RESID 100 (A): CB 18.656 18.656 18.844 -0.188 RESID 100 (A): H 8.164 8.164 8.223 -0.059 RESID 101 (A): N 116.616 116.616 120.442 -3.826 RESID 101 (A): HA 4.084 4.084 4.024 0.060 RESID 101 (A): C 177.705 177.705 179.074 -1.369 RESID 101 (A): CA 54.113 54.113 54.133 -0.020 RESID 101 (A): CB 19.576 19.576 19.291 0.285 RESID 101 (A): H 7.649 7.649 7.802 -0.153 RESID 102 (N): N 114.293 114.293 116.249 -1.956 RESID 102 (N): HA 4.753 4.753 4.622 0.131 RESID 102 (N): C 172.210 172.210 176.586 -4.376 RESID 102 (N): CA 54.809 54.809 53.797 1.012 RESID 102 (N): CB 43.388 43.388 39.169 4.220 RESID 102 (N): H 7.110 7.110 7.988 -0.878 N HA C CA CB H RESID 3 (T): 6.250 -0.290 -0.781 1.109 0.259 -0.343 RESID 4 (Q): 5.531 0.039 1.484 0.818 -0.028 0.690 RESID 5 (F): 2.016 0.373 -0.908 1.929 -0.008 0.005 RESID 6 (K): 4.068 0.194 0.668 0.134 0.972 1.282 RESID 7 (T): -0.974 0.122 -1.392 -1.010 1.058 0.046 RESID 8 (A): 0.074 -0.289 -0.783 -0.205 0.624 0.213 RESID 9 (S): -0.399 0.058 -0.552 -0.264 0.408 -0.395 RESID 10 (E): 1.959 0.087 0.262 0.884 2.708 0.248 RESID 11 (F): 1.151 -0.544 0.031 0.389 -0.865 -0.927 RESID 12 (D): -0.233 -0.016 -0.577 -0.279 0.687 -1.185 RESID 13 (S): -1.978 -0.128 0.483 1.236 0.420 0.048 RESID 14 (A): 2.539 -0.120 0.127 0.510 -0.156 0.639 RESID 15 (I): -7.099 0.031 -1.259 0.032 1.356 -0.941 RESID 16 (A): 2.305 -0.270 -1.339 -0.094 0.363 -0.766 RESID 17 (Q): -3.209 0.031 0.058 0.734 5.048 -0.319 RESID 18 (D): 2.784 0.478 -0.129 ----- 0.155 -0.089 RESID 19 (K): 4.256 -0.122 -2.200 1.075 -0.543 0.351 RESID 20 (L): -1.943 0.249 -1.506 2.160 0.712 -0.200 RESID 21 (V): 2.123 0.019 -0.283 1.123 0.795 0.388 RESID 22 (V): 2.520 -0.267 0.948 1.975 0.962 0.052 RESID 23 (V): -4.196 -0.702 0.209 1.405 -1.446 1.580 RESID 24 (A): 4.642 -0.645 -2.273 2.010 -1.415 0.837 RESID 25 (F): -0.216 0.529 -0.307 -1.574 1.205 0.159 RESID 26 (Y): -1.492 0.467 -3.748 -1.176 -0.704 0.034 RESID 27 (A): -2.457 -0.047 1.841 -0.466 2.602 -1.741 RESID 28 (T): 1.676 -0.130 -0.685 0.917 0.377 1.756 RESID 29 (W): -1.715 -0.403 ----- 0.385 1.239 -0.251 RESID 30 (C): ----- -1.100 ----- 1.292 7.169 ----- RESID 31 (G): ----- ----- ----- 1.584 ----- ----- RESID 32 (P): ----- 0.002 -1.118 1.018 1.096 ----- RESID 33 (C): -4.097 0.763 ----- 2.838 9.068 -0.101 RESID 34 (K): ----- -0.020 -0.166 0.434 0.274 ----- RESID 35 (M): 1.560 -0.060 -0.843 -0.272 -0.572 -0.193 RESID 36 (I): -5.488 0.432 -0.550 -1.857 2.422 -0.424 RESID 37 (A): 1.427 -0.472 ----- 1.372 -0.599 -0.486 RESID 38 (P): ----- 0.041 0.274 0.356 -0.147 ----- RESID 39 (M): 0.584 -0.062 -3.905 0.284 -0.096 -0.215 RESID 40 (I): 0.668 0.167 -0.805 -0.251 -1.154 -0.853 RESID 41 (E): -1.632 -0.234 0.863 0.196 0.530 -0.299 RESID 42 (K): 1.232 -0.123 0.347 1.119 -0.448 -0.637 RESID 43 (F): 3.251 0.210 0.685 2.378 0.005 0.018 RESID 44 (S): 3.448 -0.135 0.193 1.016 0.295 0.112 RESID 45 (E): 2.050 0.004 -0.809 0.143 0.498 -0.339 RESID 46 (Q): 1.862 -0.150 0.383 1.329 0.530 0.208 RESID 47 (Y): -0.461 0.072 ----- 2.190 1.161 0.124 RESID 48 (P): ----- -0.182 -0.525 1.599 0.410 ----- RESID 49 (Q): 3.360 0.080 -0.888 0.446 -0.569 1.060 RESID 50 (A): 5.944 0.538 -1.298 0.152 1.394 0.516 RESID 51 (D): -2.910 0.439 -0.705 -0.452 2.287 0.160 RESID 52 (F): 0.241 0.047 0.253 1.683 3.838 1.356 RESID 53 (Y): -0.192 0.304 -1.376 0.060 4.143 0.163 RESID 54 (K): -3.908 0.695 -2.085 -1.888 1.352 -0.553 RESID 55 (L): 0.311 -0.007 -3.595 2.457 2.605 -0.261 RESID 56 (D): 7.947 -0.577 0.862 0.762 0.175 -0.085 RESID 57 (V): 0.061 -0.468 -0.206 0.291 -0.565 0.282 RESID 58 (D): 3.273 0.237 -0.624 1.017 -0.063 0.168 RESID 59 (E): 3.363 -0.152 -0.256 1.270 0.742 -0.148 RESID 60 (L): 1.463 0.201 -1.030 -0.364 1.656 -0.530 RESID 61 (G): 2.797 ----- 0.324 2.004 ----- -0.296 RESID 62 (D): -0.234 -0.149 0.309 -1.043 -0.844 0.894 RESID 63 (V): 1.852 -0.347 1.722 0.297 -0.019 -0.647 RESID 64 (A): 1.959 0.262 -1.474 1.190 0.190 -0.478 RESID 65 (Q): 1.192 0.016 ----- 0.903 0.177 0.496 RESID 66 (K): 0.562 -0.048 -1.519 0.388 0.371 0.025 RESID 67 (N): 0.452 -0.268 -2.594 1.360 1.821 -0.513 RESID 68 (E): 0.151 -0.104 0.170 0.280 0.279 0.055 RESID 69 (V): 1.910 -0.035 -0.155 0.505 0.069 -0.476 RESID 70 (S): -0.386 -0.039 -2.037 -0.493 0.908 -0.171 RESID 71 (A): 2.044 0.135 -1.045 -0.451 1.837 -0.202 RESID 72 (M): 2.024 -0.162 ----- 6.096 1.536 0.506 RESID 73 (P): ----- -0.253 -1.024 1.724 1.663 ----- RESID 74 (T): -1.879 0.300 -2.280 1.657 2.636 -1.049 RESID 75 (L): 2.862 0.254 -0.719 -0.119 2.924 0.432 RESID 76 (L): -0.888 0.036 -2.099 0.120 3.266 0.472 RESID 77 (L): 1.098 -0.203 -1.911 1.253 0.376 0.103 RESID 78 (F): -0.389 0.552 -0.501 -0.371 1.145 0.910 RESID 79 (K): -3.772 -0.196 1.055 2.390 2.516 0.171 RESID 80 (N): 1.300 -0.141 -1.037 1.048 1.640 -0.525 RESID 81 (G): -0.658 ----- -2.182 0.222 ----- -0.157 RESID 82 (K): 0.660 0.396 -1.249 1.120 2.811 -0.743 RESID 83 (E): 9.458 0.743 2.561 0.170 1.680 1.096 RESID 84 (V): 2.762 0.244 1.365 -0.677 -1.237 0.994 RESID 85 (A): 1.115 -0.185 -0.864 1.543 1.285 -0.214 RESID 86 (K): -0.291 0.408 -0.302 -0.528 1.626 -0.335 RESID 87 (V): -0.774 -0.142 -0.396 0.822 0.386 0.025 RESID 88 (V): 3.537 0.166 0.374 0.589 1.867 0.429 RESID 89 (G): 0.531 ----- ----- -1.790 ----- 0.312 RESID 90 (A): ----- 0.281 -1.200 -2.209 0.051 ----- RESID 91 (N): 2.787 0.141 ----- 0.185 0.773 -0.880 RESID 92 (P): ----- -0.266 ----- -1.095 ----- ----- RESID 93 (A): ----- -0.246 0.939 1.441 0.181 ----- RESID 94 (A): 0.346 -0.096 1.190 1.217 1.052 -0.924 RESID 95 (I): 1.292 -0.461 -1.376 3.905 0.815 -0.029 RESID 96 (K): 0.646 -0.868 -1.862 1.242 1.178 0.116 RESID 97 (Q): -3.099 -0.199 -0.685 0.006 0.396 0.077 RESID 98 (A): 0.357 -0.183 -5.492 0.399 -0.248 -0.146 RESID 99 (I): -0.257 -0.732 -1.377 3.307 1.482 -0.996 RESID 100 (A): -0.899 -0.483 1.060 1.286 -0.188 -0.059 RESID 101 (A): -3.826 0.060 -1.369 -0.020 0.285 -0.153 RESID 102 (N): -1.956 0.131 -4.376 1.012 4.220 -0.878 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 91 Average Difference: -0.785 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 105 Average Difference: 0.017 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.514 ppm Count: 89 Average Difference: 0.670 +/- 1.366 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 100 Average Difference: -0.666 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.903 ppm Count: 96 Average Difference: -0.989 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 91 Average Difference: 0.025 +/- 0.618 ppm