For BMRB entry 17554: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 122.803 -5.537 RESID 2 (I): HA 3.919 3.919 4.209 -0.290 RESID 2 (I): CA 60.653 60.653 60.973 -0.320 RESID 2 (I): CB 41.029 41.029 37.192 3.837 RESID 2 (I): H 7.746 7.746 8.155 -0.409 RESID 3 (D): N 125.895 125.895 126.244 -0.349 RESID 3 (D): HA 4.606 4.606 4.502 0.104 RESID 3 (D): CA 54.349 54.349 55.126 -0.777 RESID 3 (D): CB 41.214 41.214 40.833 0.381 RESID 3 (D): H 8.328 8.328 8.090 0.238 RESID 4 (E): N 128.620 128.620 125.374 3.246 RESID 4 (E): HA 3.948 3.948 4.099 -0.151 RESID 4 (E): CA 58.981 58.981 58.419 0.562 RESID 4 (E): CB 29.631 29.631 29.421 0.210 RESID 4 (E): H 8.991 8.991 8.448 0.543 RESID 5 (S): N 115.342 115.342 116.424 -1.082 RESID 5 (S): HA 4.254 4.254 4.222 0.032 RESID 5 (S): CA 61.961 61.961 61.949 0.012 RESID 5 (S): CB 62.222 62.222 62.511 -0.289 RESID 5 (S): H 8.634 8.634 8.398 0.236 RESID 6 (S): N 119.418 119.418 117.660 1.758 RESID 6 (S): HA 4.354 4.354 4.483 -0.129 RESID 6 (S): CA 61.729 61.729 61.434 0.295 RESID 6 (S): CB 63.366 63.366 62.825 0.541 RESID 6 (S): H 7.670 7.670 7.926 -0.256 RESID 7 (V): N 120.774 120.774 123.209 -2.435 RESID 7 (V): HA 3.234 3.234 3.895 -0.661 RESID 7 (V): CA 67.151 67.151 64.955 2.196 RESID 7 (V): CB 31.792 31.792 31.756 0.036 RESID 7 (V): H 7.286 7.286 7.770 -0.484 RESID 8 (M): N 116.159 116.159 118.633 -2.474 RESID 8 (M): HA 4.356 4.356 4.001 0.355 RESID 8 (M): CA 57.482 57.482 59.726 -2.244 RESID 8 (M): CB 31.341 31.341 32.043 -0.702 RESID 8 (M): H 8.244 8.244 8.178 0.066 RESID 9 (Q): N 119.708 119.708 119.369 0.339 RESID 9 (Q): HA 4.101 4.101 4.018 0.083 RESID 9 (Q): CA 59.331 59.331 58.787 0.544 RESID 9 (Q): CB 28.880 28.880 28.646 0.234 RESID 9 (Q): H 7.855 7.855 7.938 -0.083 RESID 10 (L): N 118.986 118.986 118.502 0.484 RESID 10 (L): HA 4.463 4.463 4.142 0.321 RESID 10 (L): CA 57.438 57.438 57.438 0.000 RESID 10 (L): CB 42.943 42.943 41.809 1.134 RESID 10 (L): H 7.432 7.432 7.695 -0.263 RESID 11 (A): N 125.146 125.146 122.823 2.323 RESID 11 (A): HA 4.411 4.411 4.472 -0.061 RESID 11 (A): CA 55.259 55.259 54.609 0.650 RESID 11 (A): CB 17.734 17.734 18.654 -0.920 RESID 11 (A): H 8.797 8.797 8.478 0.319 RESID 12 (E): N 119.871 119.871 116.506 3.365 RESID 12 (E): HA 4.117 4.117 4.191 -0.074 RESID 12 (E): CA 58.473 58.473 58.062 0.411 RESID 12 (E): CB 29.531 29.531 29.019 0.512 RESID 12 (E): H 8.178 8.178 8.654 -0.476 RESID 13 (M): N 116.292 116.292 112.130 4.162 RESID 13 (M): HA 4.296 4.296 5.209 -0.913 RESID 13 (M): CA 56.797 56.797 55.321 1.476 RESID 13 (M): CB 33.221 33.221 34.997 -1.776 RESID 13 (M): H 7.619 7.619 7.424 0.195 RESID 14 (G): N 104.580 104.580 108.398 -3.818 RESID 14 (G): CA 44.860 44.860 45.989 -1.129 RESID 14 (G): H 7.873 7.873 7.915 -0.042 RESID 15 (F): N 118.802 118.802 117.691 1.111 RESID 15 (F): HA 5.017 5.017 5.307 -0.290 RESID 15 (F): CA 56.352 56.352 54.173 2.179 RESID 15 (F): CB 39.395 39.395 41.887 -2.492 RESID 15 (F): H 6.623 6.623 7.610 -0.987 RESID 16 (P): HA 4.530 4.530 4.504 0.026 RESID 16 (P): CA 63.064 63.064 63.226 -0.162 RESID 16 (P): CB 32.293 32.293 30.369 1.924 RESID 17 (L): N 128.389 128.389 126.673 1.716 RESID 17 (L): HA 3.945 3.945 4.271 -0.326 RESID 17 (L): CA 59.601 59.601 53.977 5.625 RESID 17 (L): CB 42.248 42.248 39.894 2.354 RESID 17 (L): H 9.041 9.041 8.176 0.865 RESID 18 (E): N 114.837 114.837 124.467 -9.630 RESID 18 (E): HA 4.067 4.067 3.864 0.203 RESID 18 (E): CA 59.139 59.139 59.325 -0.186 RESID 18 (E): CB 28.874 28.874 29.648 -0.774 RESID 18 (E): H 9.267 9.267 8.317 0.950 RESID 19 (A): N 119.137 119.137 121.406 -2.269 RESID 19 (A): HA 3.918 3.918 4.167 -0.249 RESID 19 (A): CA 54.872 54.872 55.014 -0.142 RESID 19 (A): CB 17.972 17.972 18.257 -0.285 RESID 19 (A): H 6.838 6.838 8.422 -1.584 RESID 20 (C): N 116.877 116.877 116.895 -0.018 RESID 20 (C): HA 3.891 3.891 4.125 -0.234 RESID 20 (C): CA 63.356 63.356 62.275 1.081 RESID 20 (C): CB 28.018 28.018 27.901 0.117 RESID 20 (C): H 7.610 7.610 8.236 -0.626 RESID 21 (R): N 117.434 117.434 121.088 -3.654 RESID 21 (R): HA 3.696 3.696 3.909 -0.213 RESID 21 (R): CA 60.192 60.192 59.296 0.896 RESID 21 (R): CB 30.175 30.175 29.990 0.185 RESID 21 (R): H 7.965 7.965 7.735 0.230 RESID 22 (K): N 117.667 117.667 117.724 -0.057 RESID 22 (K): HA 3.412 3.412 4.160 -0.748 RESID 22 (K): CA 60.181 60.181 59.114 1.067 RESID 22 (K): CB 32.085 32.085 31.825 0.260 RESID 22 (K): H 7.392 7.392 7.911 -0.519 RESID 23 (A): N 120.670 120.670 123.452 -2.782 RESID 23 (A): HA 3.015 3.015 3.509 -0.494 RESID 23 (A): CA 54.845 54.845 54.478 0.367 RESID 23 (A): CB 19.900 19.900 17.656 2.244 RESID 23 (A): H 8.043 8.043 7.498 0.545 RESID 24 (V): N 117.629 117.629 119.808 -2.179 RESID 24 (V): HA 3.510 3.510 3.652 -0.142 RESID 24 (V): CA 65.665 65.665 66.765 -1.100 RESID 24 (V): CB 32.009 32.009 31.775 0.234 RESID 24 (V): H 7.381 7.381 8.703 -1.322 RESID 25 (Y): N 120.392 120.392 120.615 -0.223 RESID 25 (Y): HA 3.860 3.860 4.076 -0.216 RESID 25 (Y): CA 62.098 62.098 61.215 0.883 RESID 25 (Y): CB 38.735 38.735 38.702 0.033 RESID 25 (Y): H 8.029 8.029 7.613 0.416 RESID 26 (F): N 116.460 116.460 118.804 -2.344 RESID 26 (F): HA 4.181 4.181 3.967 0.214 RESID 26 (F): CA 60.345 60.345 60.377 -0.032 RESID 26 (F): CB 37.917 37.917 39.498 -1.581 RESID 26 (F): H 9.102 9.102 8.132 0.970 RESID 27 (T): N 106.212 106.212 110.282 -4.070 RESID 27 (T): HA 4.477 4.477 3.940 0.537 RESID 27 (T): CA 61.195 61.195 63.813 -2.618 RESID 27 (T): CB 69.061 69.061 69.115 -0.054 RESID 27 (T): H 7.050 7.050 8.216 -1.166 RESID 28 (G): N 107.275 107.275 110.303 -3.028 RESID 28 (G): CA 46.575 46.575 44.937 1.639 RESID 28 (G): H 7.278 7.278 7.493 -0.215 RESID 29 (N): N 118.189 118.189 116.849 1.340 RESID 29 (N): HA 4.342 4.342 4.354 -0.012 RESID 29 (N): CA 53.614 53.614 54.257 -0.643 RESID 29 (N): CB 37.302 37.302 37.645 -0.343 RESID 29 (N): H 8.704 8.704 8.080 0.624 RESID 30 (M): N 119.241 119.241 119.888 -0.647 RESID 30 (M): HA 4.791 4.791 4.651 0.140 RESID 30 (M): CA 53.943 53.943 53.651 0.291 RESID 30 (M): CB 33.263 33.263 33.028 0.235 RESID 30 (M): H 8.921 8.921 8.476 0.445 RESID 31 (G): N 109.623 109.623 106.737 2.886 RESID 31 (G): CA 44.151 44.151 44.375 -0.224 RESID 31 (G): H 8.349 8.349 7.670 0.679 RESID 32 (A): N 121.096 121.096 123.773 -2.677 RESID 32 (A): HA 3.980 3.980 4.007 -0.027 RESID 32 (A): CA 55.192 55.192 54.759 0.433 RESID 32 (A): CB 19.058 19.058 19.046 0.012 RESID 32 (A): H 8.899 8.899 8.672 0.227 RESID 33 (E): N 119.428 119.428 118.538 0.890 RESID 33 (E): HA 4.095 4.095 4.122 -0.027 RESID 33 (E): CA 60.864 60.864 59.441 1.423 RESID 33 (E): CB 28.661 28.661 28.679 -0.018 RESID 33 (E): H 8.705 8.705 8.643 0.062 RESID 34 (V): N 117.216 117.216 119.595 -2.379 RESID 34 (V): HA 4.062 4.062 3.865 0.197 RESID 34 (V): CA 65.178 65.178 66.084 -0.906 RESID 34 (V): CB 31.684 31.684 31.535 0.149 RESID 34 (V): H 8.178 8.178 7.458 0.720 RESID 35 (A): N 123.635 123.635 122.780 0.855 RESID 35 (A): HA 4.289 4.289 4.218 0.071 RESID 35 (A): CA 54.787 54.787 54.939 -0.152 RESID 35 (A): CB 19.794 19.794 18.384 1.411 RESID 35 (A): H 7.178 7.178 7.711 -0.533 RESID 36 (F): N 120.976 120.976 120.223 0.753 RESID 36 (F): HA 4.079 4.079 4.131 -0.052 RESID 36 (F): CA 61.339 61.339 61.491 -0.152 RESID 36 (F): CB 38.952 38.952 39.201 -0.249 RESID 36 (F): H 8.832 8.832 8.946 -0.114 RESID 37 (N): N 114.823 114.823 117.849 -3.026 RESID 37 (N): HA 4.318 4.318 4.227 0.091 RESID 37 (N): CA 56.379 56.379 56.633 -0.254 RESID 37 (N): CB 38.288 38.288 38.595 -0.307 RESID 37 (N): H 7.591 7.591 8.039 -0.448 RESID 38 (W): N 119.984 119.984 122.183 -2.199 RESID 38 (W): HA 4.191 4.191 4.466 -0.275 RESID 38 (W): CA 62.279 62.279 61.641 0.638 RESID 38 (W): CB 30.545 30.545 29.665 0.880 RESID 38 (W): H 7.630 7.630 8.167 -0.537 RESID 39 (I): N 121.183 121.183 120.385 0.798 RESID 39 (I): HA 3.647 3.647 3.969 -0.322 RESID 39 (I): CA 65.651 65.651 64.043 1.607 RESID 39 (I): CB 36.375 36.375 38.435 -2.060 RESID 39 (I): H 8.017 8.017 7.955 0.062 RESID 40 (I): N 115.084 115.084 117.814 -2.730 RESID 40 (I): HA 3.665 3.665 3.730 -0.065 RESID 40 (I): CA 63.224 63.224 64.025 -0.801 RESID 40 (I): CB 36.681 36.681 37.155 -0.474 RESID 40 (I): H 7.474 7.474 7.770 -0.296 RESID 41 (V): N 116.045 116.045 118.252 -2.207 RESID 41 (V): HA 3.661 3.661 3.754 -0.093 RESID 41 (V): CA 64.452 64.452 64.052 0.400 RESID 41 (V): CB 32.156 32.156 32.169 -0.013 RESID 41 (V): H 7.054 7.054 7.694 -0.640 RESID 42 (H): N 115.595 115.595 116.856 -1.261 RESID 42 (H): HA 4.098 4.098 4.337 -0.239 RESID 42 (H): CA 57.365 57.365 56.456 0.909 RESID 42 (H): CB 28.251 28.251 28.672 -0.421 RESID 42 (H): H 7.353 7.353 7.303 0.050 RESID 43 (M): N 117.495 117.495 117.748 -0.253 RESID 43 (M): HA 2.064 2.064 3.742 -1.678 RESID 43 (M): CA 57.980 57.980 58.429 -0.449 RESID 43 (M): CB 32.258 32.258 31.863 0.394 RESID 43 (M): H 7.373 7.373 7.315 0.058 RESID 44 (E): N 116.844 116.844 117.831 -0.987 RESID 44 (E): HA 4.346 4.346 4.032 0.314 RESID 44 (E): CA 55.838 55.838 57.096 -1.258 RESID 44 (E): CB 29.351 29.351 29.316 0.035 RESID 44 (E): H 8.102 8.102 8.017 0.085 RESID 45 (E): N 121.925 121.925 119.580 2.345 RESID 45 (E): HA 4.426 4.426 4.277 0.149 RESID 45 (E): CA 55.141 55.141 54.611 0.530 RESID 45 (E): CB 28.513 28.513 29.508 -0.995 RESID 45 (E): H 7.853 7.853 7.191 0.662 RESID 46 (P): HA 4.440 4.440 4.346 0.094 RESID 46 (P): CA 65.070 65.070 65.180 -0.110 RESID 46 (P): CB 31.850 31.850 32.261 -0.411 RESID 47 (D): N 115.051 115.051 116.700 -1.649 RESID 47 (D): HA 4.686 4.686 4.657 0.029 RESID 47 (D): CA 52.841 52.841 52.537 0.304 RESID 47 (D): CB 39.711 39.711 40.412 -0.701 RESID 47 (D): H 8.437 8.437 8.342 0.095 RESID 48 (F): N 122.693 122.693 116.115 6.578 RESID 48 (F): HA 4.522 4.522 4.364 0.158 RESID 48 (F): CA 60.887 60.887 57.059 3.828 RESID 48 (F): CB 40.495 40.495 38.655 1.840 RESID 48 (F): H 7.695 7.695 7.916 -0.221 RESID 49 (A): N 117.185 117.185 120.580 -3.395 RESID 49 (A): HA 4.099 4.099 4.218 -0.119 RESID 49 (A): CA 51.211 51.211 50.992 0.219 RESID 49 (A): CB 19.067 19.067 20.583 -1.516 RESID 49 (A): H 8.643 8.643 7.095 1.548 RESID 50 (E): N 119.707 119.707 123.870 -4.163 RESID 50 (E): HA 4.412 4.412 4.106 0.306 RESID 50 (E): CA 54.755 54.755 55.825 -1.070 RESID 50 (E): CB 29.274 29.274 28.917 0.357 RESID 50 (E): H 7.412 7.412 8.691 -1.279 RESID 51 (P): HA 4.315 4.315 4.369 -0.054 RESID 51 (P): CA 62.863 62.863 63.261 -0.398 RESID 51 (P): CB 32.408 32.408 31.877 0.531 RESID 52 (L): N 123.507 123.507 119.065 4.442 RESID 52 (L): HA 4.210 4.210 4.658 -0.448 RESID 52 (L): CA 55.217 55.217 54.780 0.437 RESID 52 (L): CB 42.918 42.918 42.692 0.226 RESID 52 (L): H 8.475 8.475 7.666 0.809 RESID 53 (T): N 119.005 119.005 117.281 1.724 RESID 53 (T): HA 4.292 4.292 4.625 -0.333 RESID 53 (T): CA 61.478 61.478 61.638 -0.160 RESID 53 (T): CB 69.752 69.752 70.023 -0.271 RESID 53 (T): H 8.371 8.371 7.738 0.633 RESID 54 (M): N 124.439 124.439 124.798 -0.359 RESID 54 (M): HA 4.651 4.651 5.103 -0.452 RESID 54 (M): CA 53.235 53.235 53.417 -0.182 RESID 54 (M): CB 32.605 32.605 32.303 0.301 RESID 54 (M): H 8.264 8.264 8.371 -0.107 RESID 55 (P): HA 4.368 4.368 4.453 -0.085 RESID 55 (P): CA 63.668 63.668 63.149 0.519 RESID 55 (P): CB 32.038 32.038 32.195 -0.157 RESID 56 (G): N 109.663 109.663 106.036 3.627 RESID 56 (G): CA 45.314 45.314 45.535 -0.221 RESID 56 (G): H 8.461 8.461 7.738 0.723 RESID 57 (Y): N 120.317 120.317 121.932 -1.615 RESID 57 (Y): HA 4.528 4.528 4.561 -0.033 RESID 57 (Y): CA 58.132 58.132 57.672 0.459 RESID 57 (Y): CB 38.958 38.958 39.694 -0.736 RESID 57 (Y): H 8.033 8.033 8.112 -0.079 RESID 58 (G): N 111.694 111.694 111.473 0.221 RESID 58 (G): CA 45.489 45.489 44.885 0.604 RESID 58 (G): H 8.423 8.423 8.055 0.368 RESID 59 (G): N 108.403 108.403 110.492 -2.089 RESID 59 (G): CA 45.210 45.210 45.909 -0.699 RESID 59 (G): H 7.871 7.871 8.115 -0.244 RESID 60 (A): N 123.835 123.835 124.640 -0.805 RESID 60 (A): HA 4.294 4.294 4.174 0.120 RESID 60 (A): CA 52.710 52.710 53.334 -0.624 RESID 60 (A): CB 19.353 19.353 19.067 0.286 RESID 60 (A): H 8.207 8.207 7.840 0.367 RESID 61 (A): N 123.032 123.032 120.446 2.586 RESID 61 (A): HA 4.316 4.316 4.371 -0.055 RESID 61 (A): CA 52.751 52.751 53.352 -0.601 RESID 61 (A): CB 19.096 19.096 18.792 0.304 RESID 61 (A): H 8.331 8.331 7.809 0.522 RESID 62 (S): N 114.625 114.625 115.143 -0.518 RESID 62 (S): HA 4.406 4.406 4.587 -0.181 RESID 62 (S): CA 58.283 58.283 58.513 -0.230 RESID 62 (S): CB 63.858 63.858 62.462 1.396 RESID 62 (S): H 8.158 8.158 8.154 0.004 RESID 63 (A): N 125.890 125.890 127.673 -1.783 RESID 63 (A): HA 4.314 4.314 4.530 -0.216 RESID 63 (A): CA 52.926 52.926 52.378 0.548 RESID 63 (A): CB 19.216 19.216 19.997 -0.781 RESID 63 (A): H 8.294 8.294 8.231 0.063 RESID 64 (G): N 107.980 107.980 108.366 -0.386 RESID 64 (G): CA 45.324 45.324 45.115 0.209 RESID 64 (G): H 8.321 8.321 8.327 -0.006 RESID 65 (A): N 123.524 123.524 123.276 0.248 RESID 65 (A): HA 4.330 4.330 4.752 -0.422 RESID 65 (A): CA 52.589 52.589 52.246 0.343 RESID 65 (A): CB 19.438 19.438 20.231 -0.793 RESID 65 (A): H 8.088 8.088 8.266 -0.178 RESID 66 (S): N 115.072 115.072 119.607 -4.535 RESID 66 (S): HA 4.442 4.442 4.125 0.317 RESID 66 (S): CA 58.334 58.334 57.978 0.356 RESID 66 (S): CB 63.804 63.804 62.246 1.558 RESID 66 (S): H 8.297 8.297 8.612 -0.315 RESID 67 (V): N 121.228 121.228 121.905 -0.677 RESID 67 (V): HA 4.075 4.075 4.171 -0.096 RESID 67 (V): CA 62.417 62.417 62.757 -0.340 RESID 67 (V): CB 32.611 32.611 32.694 -0.083 RESID 67 (V): H 8.007 8.007 7.896 0.111 RESID 68 (F): N 123.068 123.068 118.556 4.512 RESID 68 (F): HA 4.618 4.618 4.928 -0.310 RESID 68 (F): CA 57.981 57.981 56.593 1.388 RESID 68 (F): CB 39.618 39.618 37.997 1.621 RESID 68 (F): H 8.255 8.255 7.745 0.510 RESID 69 (G): N 110.709 110.709 110.727 -0.018 RESID 69 (G): CA 45.339 45.339 45.479 -0.140 RESID 69 (G): H 8.234 8.234 7.734 0.500 RESID 70 (A): N 123.857 123.857 124.578 -0.721 RESID 70 (A): HA 4.348 4.348 4.473 -0.126 RESID 70 (A): CA 52.626 52.626 51.468 1.158 RESID 70 (A): CB 19.386 19.386 19.062 0.324 RESID 70 (A): H 8.140 8.140 8.372 -0.232 RESID 71 (S): N 115.019 115.019 115.365 -0.346 RESID 71 (S): HA 4.441 4.441 4.324 0.117 RESID 71 (S): CA 58.592 58.592 59.191 -0.599 RESID 71 (S): CB 63.975 63.975 62.862 1.113 RESID 71 (S): H 8.379 8.379 7.856 0.523 RESID 72 (G): N 110.640 110.640 113.517 -2.877 RESID 72 (G): CA 45.546 45.546 45.319 0.227 RESID 72 (G): H 8.395 8.395 8.725 -0.330 RESID 73 (L): N 121.191 121.191 123.723 -2.532 RESID 73 (L): HA 4.319 4.319 4.214 0.105 RESID 73 (L): CA 55.292 55.292 54.150 1.142 RESID 73 (L): CB 42.355 42.355 39.852 2.503 RESID 73 (L): H 8.088 8.088 8.319 -0.231 RESID 74 (D): N 120.099 120.099 122.990 -2.891 RESID 74 (D): HA 4.549 4.549 4.418 0.131 RESID 74 (D): CA 54.451 54.451 54.886 -0.435 RESID 74 (D): CB 41.071 41.071 42.184 -1.113 RESID 74 (D): H 8.312 8.312 8.303 0.009 RESID 75 (N): N 118.544 118.544 117.490 1.054 RESID 75 (N): HA 4.627 4.627 4.648 -0.021 RESID 75 (N): CA 53.043 53.043 52.913 0.130 RESID 75 (N): CB 38.723 38.723 38.752 -0.029 RESID 75 (N): H 8.254 8.254 8.337 -0.083 RESID 76 (Q): N 121.475 121.475 120.975 0.500 RESID 76 (Q): HA 4.527 4.527 4.519 0.008 RESID 76 (Q): CA 53.613 53.613 53.982 -0.369 RESID 76 (Q): CB 28.697 28.697 29.777 -1.080 RESID 76 (Q): H 8.228 8.228 7.651 0.577 RESID 77 (P): HA 4.566 4.566 4.388 0.178 RESID 77 (P): CA 61.219 61.219 62.180 -0.961 RESID 77 (P): CB 31.453 31.453 31.133 0.320 RESID 78 (P): HA 4.449 4.449 4.415 0.034 RESID 78 (P): CA 62.743 62.743 63.084 -0.341 RESID 78 (P): CB 32.168 32.168 31.935 0.233 RESID 79 (E): N 127.716 127.716 126.750 0.966 RESID 79 (E): HA 3.843 3.843 3.811 0.032 RESID 79 (E): CA 59.074 59.074 59.925 -0.850 RESID 79 (E): CB 28.921 28.921 28.870 0.051 RESID 79 (E): H 9.073 9.073 8.892 0.181 RESID 80 (E): N 117.579 117.579 120.333 -2.754 RESID 80 (E): HA 4.120 4.120 4.104 0.016 RESID 80 (E): CA 59.468 59.468 59.187 0.281 RESID 80 (E): CB 28.680 28.680 29.148 -0.468 RESID 80 (E): H 9.604 9.604 8.787 0.818 RESID 81 (I): N 117.488 117.488 119.718 -2.230 RESID 81 (I): HA 4.068 4.068 3.875 0.193 RESID 81 (I): CA 63.261 63.261 64.328 -1.067 RESID 81 (I): CB 37.248 37.248 38.380 -1.132 RESID 81 (I): H 7.172 7.172 7.561 -0.389 RESID 82 (V): N 121.739 121.739 118.568 3.171 RESID 82 (V): HA 3.143 3.143 3.659 -0.516 RESID 82 (V): CA 67.507 67.507 66.588 0.919 RESID 82 (V): CB 31.816 31.816 31.264 0.552 RESID 82 (V): H 7.591 7.591 8.622 -1.031 RESID 83 (A): N 118.311 118.311 123.128 -4.817 RESID 83 (A): HA 4.341 4.341 4.016 0.325 RESID 83 (A): CA 54.186 54.186 55.156 -0.970 RESID 83 (A): CB 18.026 18.026 18.158 -0.132 RESID 83 (A): H 8.260 8.260 7.843 0.417 RESID 84 (I): N 119.780 119.780 119.860 -0.080 RESID 84 (I): HA 3.737 3.737 3.605 0.132 RESID 84 (I): CA 65.095 65.095 65.531 -0.437 RESID 84 (I): CB 38.070 38.070 38.014 0.056 RESID 84 (I): H 7.298 7.298 7.748 -0.450 RESID 85 (I): N 119.424 119.424 119.180 0.244 RESID 85 (I): HA 3.884 3.884 3.771 0.113 RESID 85 (I): CA 66.207 66.207 65.907 0.300 RESID 85 (I): CB 38.043 38.043 37.964 0.079 RESID 85 (I): H 7.426 7.426 8.618 -1.192 RESID 86 (T): N 112.538 112.538 114.498 -1.960 RESID 86 (T): HA 4.669 4.669 4.353 0.316 RESID 86 (T): CA 64.995 64.995 65.248 -0.253 RESID 86 (T): CB 68.293 68.293 68.517 -0.224 RESID 86 (T): H 9.097 9.097 8.325 0.772 RESID 87 (S): N 120.681 120.681 117.212 3.469 RESID 87 (S): HA 4.397 4.397 4.328 0.069 RESID 87 (S): CA 61.715 61.715 60.794 0.921 RESID 87 (S): CB 62.804 62.804 63.067 -0.263 RESID 87 (S): H 8.250 8.250 8.156 0.094 RESID 88 (M): N 119.753 119.753 118.288 1.465 RESID 88 (M): HA 4.399 4.399 4.352 0.047 RESID 88 (M): CA 56.596 56.596 55.567 1.029 RESID 88 (M): CB 33.330 33.330 32.597 0.733 RESID 88 (M): H 7.550 7.550 7.843 -0.293 RESID 89 (G): N 105.282 105.282 103.930 1.352 RESID 89 (G): CA 44.767 44.767 44.609 0.158 RESID 89 (G): H 7.866 7.866 7.501 0.365 RESID 90 (F): N 118.182 118.182 119.819 -1.637 RESID 90 (F): HA 4.721 4.721 4.818 -0.097 RESID 90 (F): CA 57.670 57.670 56.934 0.736 RESID 90 (F): CB 39.706 39.706 40.665 -0.959 RESID 90 (F): H 6.675 6.675 7.525 -0.850 RESID 91 (Q): N 118.581 118.581 118.686 -0.105 RESID 91 (Q): HA 4.356 4.356 4.582 -0.226 RESID 91 (Q): CA 55.485 55.485 54.950 0.535 RESID 91 (Q): CB 29.969 29.969 31.265 -1.296 RESID 91 (Q): H 8.854 8.854 8.540 0.314 RESID 92 (R): N 124.037 124.037 128.754 -4.717 RESID 92 (R): HA 3.624 3.624 3.934 -0.310 RESID 92 (R): CA 60.847 60.847 60.704 0.143 RESID 92 (R): CB 29.579 29.579 29.888 -0.309 RESID 92 (R): H 9.124 9.124 8.962 0.162 RESID 93 (N): N 115.060 115.060 117.517 -2.457 RESID 93 (N): HA 4.395 4.395 4.407 -0.012 RESID 93 (N): CA 56.562 56.562 56.556 0.006 RESID 93 (N): CB 37.059 37.059 37.862 -0.803 RESID 93 (N): H 9.117 9.117 8.744 0.373 RESID 94 (Q): N 119.980 119.980 120.122 -0.142 RESID 94 (Q): HA 3.933 3.933 4.120 -0.187 RESID 94 (Q): CA 58.775 58.775 59.138 -0.363 RESID 94 (Q): CB 29.075 29.075 28.582 0.493 RESID 94 (Q): H 7.033 7.033 8.466 -1.433 RESID 95 (A): N 120.823 120.823 123.205 -2.382 RESID 95 (A): HA 3.761 3.761 4.008 -0.247 RESID 95 (A): CA 55.680 55.680 55.264 0.416 RESID 95 (A): CB 19.601 19.601 18.504 1.097 RESID 95 (A): H 7.996 7.996 8.547 -0.551 RESID 96 (I): N 116.250 116.250 120.065 -3.815 RESID 96 (I): HA 3.420 3.420 3.523 -0.103 RESID 96 (I): CA 65.611 65.611 66.100 -0.489 RESID 96 (I): CB 37.869 37.869 37.892 -0.023 RESID 96 (I): H 8.408 8.408 8.403 0.005 RESID 97 (Q): N 118.601 118.601 119.339 -0.738 RESID 97 (Q): HA 3.734 3.734 3.820 -0.086 RESID 97 (Q): CA 59.011 59.011 59.458 -0.447 RESID 97 (Q): CB 28.425 28.425 28.683 -0.258 RESID 97 (Q): H 7.767 7.767 8.421 -0.654 RESID 98 (A): N 121.375 121.375 122.726 -1.351 RESID 98 (A): HA 2.748 2.748 3.834 -1.086 RESID 98 (A): CA 54.408 54.408 55.172 -0.764 RESID 98 (A): CB 20.084 20.084 18.481 1.603 RESID 98 (A): H 7.905 7.905 8.087 -0.182 RESID 99 (L): N 118.409 118.409 118.931 -0.522 RESID 99 (L): HA 3.717 3.717 4.028 -0.311 RESID 99 (L): CA 57.529 57.529 57.215 0.314 RESID 99 (L): CB 40.714 40.714 41.344 -0.630 RESID 99 (L): H 7.938 7.938 8.389 -0.451 RESID 100 (R): N 119.771 119.771 119.327 0.444 RESID 100 (R): HA 4.107 4.107 3.794 0.313 RESID 100 (R): CA 59.182 59.182 59.535 -0.353 RESID 100 (R): CB 30.021 30.021 29.853 0.168 RESID 100 (R): H 8.248 8.248 8.295 -0.047 RESID 101 (A): N 119.288 119.288 119.610 -0.322 RESID 101 (A): HA 3.983 3.983 3.956 0.027 RESID 101 (A): CA 53.663 53.663 54.059 -0.396 RESID 101 (A): CB 17.946 17.946 17.873 0.073 RESID 101 (A): H 7.324 7.324 7.343 -0.019 RESID 102 (T): N 105.233 105.233 108.621 -3.388 RESID 102 (T): HA 4.429 4.429 3.974 0.455 RESID 102 (T): CA 60.535 60.535 62.923 -2.388 RESID 102 (T): CB 71.036 71.036 69.598 1.438 RESID 102 (T): H 7.113 7.113 7.697 -0.584 RESID 103 (N): N 119.293 119.293 120.929 -1.636 RESID 103 (N): HA 4.343 4.343 4.249 0.094 RESID 103 (N): CA 54.462 54.462 53.742 0.720 RESID 103 (N): CB 36.960 36.960 37.264 -0.304 RESID 103 (N): H 7.701 7.701 7.839 -0.138 RESID 104 (N): N 108.274 108.274 112.277 -4.003 RESID 104 (N): HA 3.956 3.956 4.244 -0.288 RESID 104 (N): CA 54.757 54.757 54.747 0.010 RESID 104 (N): CB 36.151 36.151 36.739 -0.588 RESID 104 (N): H 9.048 9.048 8.754 0.294 RESID 105 (N): N 118.458 118.458 118.428 0.030 RESID 105 (N): HA 4.728 4.728 4.826 -0.098 RESID 105 (N): CA 53.081 53.081 52.595 0.486 RESID 105 (N): CB 40.405 40.405 39.255 1.151 RESID 105 (N): H 7.061 7.061 7.662 -0.601 RESID 106 (L): N 128.727 128.727 127.651 1.076 RESID 106 (L): HA 3.732 3.732 3.948 -0.216 RESID 106 (L): CA 59.307 59.307 59.276 0.031 RESID 106 (L): CB 42.071 42.071 42.210 -0.139 RESID 106 (L): H 8.718 8.718 8.498 0.220 RESID 107 (E): N 117.325 117.325 118.477 -1.152 RESID 107 (E): HA 3.890 3.890 3.984 -0.094 RESID 107 (E): CA 60.871 60.871 59.784 1.087 RESID 107 (E): CB 28.881 28.881 28.408 0.473 RESID 107 (E): H 8.390 8.390 8.657 -0.267 RESID 108 (R): N 117.912 117.912 120.517 -2.605 RESID 108 (R): HA 4.265 4.265 4.234 0.031 RESID 108 (R): CA 58.748 58.748 58.627 0.121 RESID 108 (R): CB 30.650 30.650 29.827 0.823 RESID 108 (R): H 8.410 8.410 8.206 0.204 RESID 109 (A): N 127.124 127.124 123.306 3.818 RESID 109 (A): HA 3.900 3.900 4.102 -0.202 RESID 109 (A): CA 55.518 55.518 55.264 0.254 RESID 109 (A): CB 17.772 17.772 18.360 -0.589 RESID 109 (A): H 9.083 9.083 8.191 0.892 RESID 110 (L): N 118.715 118.715 119.090 -0.375 RESID 110 (L): HA 3.777 3.777 3.780 -0.003 RESID 110 (L): CA 57.997 57.997 58.032 -0.035 RESID 110 (L): CB 40.963 40.963 41.324 -0.361 RESID 110 (L): H 8.215 8.215 8.135 0.080 RESID 111 (D): N 118.516 118.516 119.839 -1.323 RESID 111 (D): HA 4.484 4.484 4.377 0.107 RESID 111 (D): CA 57.634 57.634 57.494 0.140 RESID 111 (D): CB 41.026 41.026 40.813 0.213 RESID 111 (D): H 7.400 7.400 8.411 -1.011 RESID 112 (W): N 122.780 122.780 121.065 1.715 RESID 112 (W): HA 4.097 4.097 4.338 -0.241 RESID 112 (W): CA 62.365 62.365 60.837 1.528 RESID 112 (W): CB 29.490 29.490 29.867 -0.377 RESID 112 (W): H 8.525 8.525 8.313 0.212 RESID 113 (I): N 122.469 122.469 118.373 4.096 RESID 113 (I): HA 3.575 3.575 3.518 0.057 RESID 113 (I): CA 66.239 66.239 65.050 1.189 RESID 113 (I): CB 37.688 37.688 37.460 0.228 RESID 113 (I): H 8.618 8.618 8.588 0.030 RESID 114 (F): N 118.665 118.665 120.908 -2.243 RESID 114 (F): HA 4.386 4.386 4.192 0.194 RESID 114 (F): CA 60.111 60.111 60.827 -0.716 RESID 114 (F): CB 38.344 38.344 39.604 -1.260 RESID 114 (F): H 8.109 8.109 8.639 -0.530 RESID 115 (S): N 111.172 111.172 110.989 0.183 RESID 115 (S): HA 4.333 4.333 4.211 0.122 RESID 115 (S): CA 58.593 58.593 59.009 -0.416 RESID 115 (S): CB 64.067 64.067 63.041 1.026 RESID 115 (S): H 7.723 7.723 7.633 0.090 RESID 116 (H): N 119.686 119.686 122.653 -2.967 RESID 116 (H): HA 4.749 4.749 4.969 -0.220 RESID 116 (H): CA 54.476 54.476 53.173 1.303 RESID 116 (H): CB 27.310 27.310 30.541 -3.232 RESID 116 (H): H 7.407 7.407 7.717 -0.310 RESID 117 (P): HA 4.465 4.465 4.160 0.305 RESID 117 (P): CA 64.170 64.170 64.565 -0.395 RESID 117 (P): CB 31.939 31.939 32.249 -0.310 RESID 118 (E): N 119.986 119.986 113.791 6.195 RESID 118 (E): HA 4.338 4.338 4.144 0.194 RESID 118 (E): CA 56.440 56.440 56.302 0.138 RESID 118 (E): CB 29.469 29.469 30.063 -0.594 RESID 118 (E): H 8.667 8.667 8.175 0.492 RESID 119 (F): N 121.581 121.581 121.408 0.173 RESID 119 (F): HA 4.632 4.632 4.634 -0.002 RESID 119 (F): CA 57.981 57.981 56.931 1.050 RESID 119 (F): CB 39.805 39.805 39.724 0.081 RESID 119 (F): H 8.054 8.054 7.891 0.163 RESID 120 (E): N 123.882 123.882 119.616 4.266 RESID 120 (E): HA 4.273 4.273 3.963 0.310 RESID 120 (E): CA 56.127 56.127 56.961 -0.834 RESID 120 (E): CB 30.789 30.789 28.925 1.864 RESID 120 (E): H 8.264 8.264 8.087 0.177 RESID 121 (E): N 122.504 122.504 123.322 -0.818 RESID 121 (E): HA 4.213 4.213 4.310 -0.097 RESID 121 (E): CA 56.634 56.634 55.715 0.918 RESID 121 (E): CB 30.580 30.580 31.014 -0.434 RESID 121 (E): H 8.398 8.398 8.076 0.322 RESID 122 (D): N 121.820 121.820 117.729 4.091 RESID 122 (D): HA 4.627 4.627 4.731 -0.104 RESID 122 (D): CA 54.443 54.443 53.761 0.682 RESID 122 (D): CB 41.237 41.237 41.359 -0.122 RESID 122 (D): H 8.478 8.478 8.415 0.063 RESID 123 (S): N 116.397 116.397 115.202 1.195 RESID 123 (S): HA 4.392 4.392 4.488 -0.096 RESID 123 (S): CA 58.605 58.605 57.778 0.827 RESID 123 (S): CB 64.064 64.064 63.440 0.624 RESID 123 (S): H 8.236 8.236 8.009 0.227 RESID 124 (D): N 122.070 122.070 121.419 0.651 RESID 124 (D): HA 4.599 4.599 4.513 0.086 RESID 124 (D): CA 54.501 54.501 54.691 -0.190 RESID 124 (D): CB 41.106 41.106 40.474 0.632 RESID 124 (D): H 8.378 8.378 7.844 0.534 RESID 125 (F): N 120.274 120.274 120.628 -0.354 RESID 125 (F): HA 4.623 4.623 4.237 0.386 RESID 125 (F): CA 57.913 57.913 57.988 -0.075 RESID 125 (F): CB 39.601 39.601 38.130 1.471 RESID 125 (F): H 8.049 8.049 8.107 -0.058 N HA C CA CB H RESID 3 (D): -0.349 0.104 ----- -0.777 0.381 0.238 RESID 4 (E): 3.246 -0.151 ----- 0.562 0.210 0.543 RESID 5 (S): -1.082 0.032 ----- 0.012 -0.289 0.236 RESID 6 (S): 1.758 -0.129 ----- 0.295 0.541 -0.256 RESID 7 (V): -2.435 -0.661 ----- 2.196 0.036 -0.484 RESID 8 (M): -2.474 0.355 ----- -2.244 -0.702 0.066 RESID 9 (Q): 0.339 0.083 ----- 0.544 0.234 -0.083 RESID 10 (L): 0.484 0.321 ----- 0.000 1.134 -0.263 RESID 11 (A): 2.323 -0.061 ----- 0.650 -0.920 0.319 RESID 12 (E): 3.365 -0.074 ----- 0.411 0.512 -0.476 RESID 13 (M): 4.162 -0.913 ----- 1.476 -1.776 0.195 RESID 14 (G): -3.818 ----- ----- -1.129 ----- -0.042 RESID 15 (F): 1.111 -0.290 ----- 2.179 -2.492 -0.987 RESID 16 (P): ----- 0.026 ----- -0.162 1.924 ----- RESID 17 (L): 1.716 -0.326 ----- 5.625 2.354 0.865 RESID 18 (E): -9.630 0.203 ----- -0.186 -0.774 0.950 RESID 19 (A): -2.269 -0.249 ----- -0.142 -0.285 -1.584 RESID 20 (C): -0.018 -0.234 ----- 1.081 0.117 -0.626 RESID 21 (R): -3.654 -0.213 ----- 0.896 0.185 0.230 RESID 22 (K): -0.057 -0.748 ----- 1.067 0.260 -0.519 RESID 23 (A): -2.782 -0.494 ----- 0.367 2.244 0.545 RESID 24 (V): -2.179 -0.142 ----- -1.100 0.234 -1.322 RESID 25 (Y): -0.223 -0.216 ----- 0.883 0.033 0.416 RESID 26 (F): -2.344 0.214 ----- -0.032 -1.581 0.970 RESID 27 (T): -4.070 0.537 ----- -2.618 -0.054 -1.166 RESID 28 (G): -3.028 ----- ----- 1.639 ----- -0.215 RESID 29 (N): 1.340 -0.012 ----- -0.643 -0.343 0.624 RESID 30 (M): -0.647 0.140 ----- 0.291 0.235 0.445 RESID 31 (G): 2.886 ----- ----- -0.224 ----- 0.679 RESID 32 (A): -2.677 -0.027 ----- 0.433 0.012 0.227 RESID 33 (E): 0.890 -0.027 ----- 1.423 -0.018 0.062 RESID 34 (V): -2.379 0.197 ----- -0.906 0.149 0.720 RESID 35 (A): 0.855 0.071 ----- -0.152 1.411 -0.533 RESID 36 (F): 0.753 -0.052 ----- -0.152 -0.249 -0.114 RESID 37 (N): -3.026 0.091 ----- -0.254 -0.307 -0.448 RESID 38 (W): -2.199 -0.275 ----- 0.638 0.880 -0.537 RESID 39 (I): 0.798 -0.322 ----- 1.607 -2.060 0.062 RESID 40 (I): -2.730 -0.065 ----- -0.801 -0.474 -0.296 RESID 41 (V): -2.207 -0.093 ----- 0.400 -0.013 -0.640 RESID 42 (H): -1.261 -0.239 ----- 0.909 -0.421 0.050 RESID 43 (M): -0.253 -1.678 ----- -0.449 0.394 0.058 RESID 44 (E): -0.987 0.314 ----- -1.258 0.035 0.085 RESID 45 (E): 2.345 0.149 ----- 0.530 -0.995 0.662 RESID 46 (P): ----- 0.094 ----- -0.110 -0.411 ----- RESID 47 (D): -1.649 0.029 ----- 0.304 -0.701 0.095 RESID 48 (F): 6.578 0.158 ----- 3.828 1.840 -0.221 RESID 49 (A): -3.395 -0.119 ----- 0.219 -1.516 1.548 RESID 50 (E): -4.163 0.306 ----- -1.070 0.357 -1.279 RESID 51 (P): ----- -0.054 ----- -0.398 0.531 ----- RESID 52 (L): 4.442 -0.448 ----- 0.437 0.226 0.809 RESID 53 (T): 1.724 -0.333 ----- -0.160 -0.271 0.633 RESID 54 (M): -0.359 -0.452 ----- -0.182 0.301 -0.107 RESID 55 (P): ----- -0.085 ----- 0.519 -0.157 ----- RESID 56 (G): 3.627 ----- ----- -0.221 ----- 0.723 RESID 57 (Y): -1.615 -0.033 ----- 0.459 -0.736 -0.079 RESID 58 (G): 0.221 ----- ----- 0.604 ----- 0.368 RESID 59 (G): -2.089 ----- ----- -0.699 ----- -0.244 RESID 60 (A): -0.805 0.120 ----- -0.624 0.286 0.367 RESID 61 (A): 2.586 -0.055 ----- -0.601 0.304 0.522 RESID 62 (S): -0.518 -0.181 ----- -0.230 1.396 0.004 RESID 63 (A): -1.783 -0.216 ----- 0.548 -0.781 0.063 RESID 64 (G): -0.386 ----- ----- 0.209 ----- -0.006 RESID 65 (A): 0.248 -0.422 ----- 0.343 -0.793 -0.178 RESID 66 (S): -4.535 0.317 ----- 0.356 1.558 -0.315 RESID 67 (V): -0.677 -0.096 ----- -0.340 -0.083 0.111 RESID 68 (F): 4.512 -0.310 ----- 1.388 1.621 0.510 RESID 69 (G): -0.018 ----- ----- -0.140 ----- 0.500 RESID 70 (A): -0.721 -0.126 ----- 1.158 0.324 -0.232 RESID 71 (S): -0.346 0.117 ----- -0.599 1.113 0.523 RESID 72 (G): -2.877 ----- ----- 0.227 ----- -0.330 RESID 73 (L): -2.532 0.105 ----- 1.142 2.503 -0.231 RESID 74 (D): -2.891 0.131 ----- -0.435 -1.113 0.009 RESID 75 (N): 1.054 -0.021 ----- 0.130 -0.029 -0.083 RESID 76 (Q): 0.500 0.008 ----- -0.369 -1.080 0.577 RESID 77 (P): ----- 0.178 ----- -0.961 0.320 ----- RESID 78 (P): ----- 0.034 ----- -0.341 0.233 ----- RESID 79 (E): 0.966 0.032 ----- -0.850 0.051 0.181 RESID 80 (E): -2.754 0.016 ----- 0.281 -0.468 0.818 RESID 81 (I): -2.230 0.193 ----- -1.067 -1.132 -0.389 RESID 82 (V): 3.171 -0.516 ----- 0.919 0.552 -1.031 RESID 83 (A): -4.817 0.325 ----- -0.970 -0.132 0.417 RESID 84 (I): -0.080 0.132 ----- -0.437 0.056 -0.450 RESID 85 (I): 0.244 0.113 ----- 0.300 0.079 -1.192 RESID 86 (T): -1.960 0.316 ----- -0.253 -0.224 0.772 RESID 87 (S): 3.469 0.069 ----- 0.921 -0.263 0.094 RESID 88 (M): 1.465 0.047 ----- 1.029 0.733 -0.293 RESID 89 (G): 1.352 ----- ----- 0.158 ----- 0.365 RESID 90 (F): -1.637 -0.097 ----- 0.736 -0.959 -0.850 RESID 91 (Q): -0.105 -0.226 ----- 0.535 -1.296 0.314 RESID 92 (R): -4.717 -0.310 ----- 0.143 -0.309 0.162 RESID 93 (N): -2.457 -0.012 ----- 0.006 -0.803 0.373 RESID 94 (Q): -0.142 -0.187 ----- -0.363 0.493 -1.433 RESID 95 (A): -2.382 -0.247 ----- 0.416 1.097 -0.551 RESID 96 (I): -3.815 -0.103 ----- -0.489 -0.023 0.005 RESID 97 (Q): -0.738 -0.086 ----- -0.447 -0.258 -0.654 RESID 98 (A): -1.351 -1.086 ----- -0.764 1.603 -0.182 RESID 99 (L): -0.522 -0.311 ----- 0.314 -0.630 -0.451 RESID 100 (R): 0.444 0.313 ----- -0.353 0.168 -0.047 RESID 101 (A): -0.322 0.027 ----- -0.396 0.073 -0.019 RESID 102 (T): -3.388 0.455 ----- -2.388 1.438 -0.584 RESID 103 (N): -1.636 0.094 ----- 0.720 -0.304 -0.138 RESID 104 (N): -4.003 -0.288 ----- 0.010 -0.588 0.294 RESID 105 (N): 0.030 -0.098 ----- 0.486 1.151 -0.601 RESID 106 (L): 1.076 -0.216 ----- 0.031 -0.139 0.220 RESID 107 (E): -1.152 -0.094 ----- 1.087 0.473 -0.267 RESID 108 (R): -2.605 0.031 ----- 0.121 0.823 0.204 RESID 109 (A): 3.818 -0.202 ----- 0.254 -0.589 0.892 RESID 110 (L): -0.375 -0.003 ----- -0.035 -0.361 0.080 RESID 111 (D): -1.323 0.107 ----- 0.140 0.213 -1.011 RESID 112 (W): 1.715 -0.241 ----- 1.528 -0.377 0.212 RESID 113 (I): 4.096 0.057 ----- 1.189 0.228 0.030 RESID 114 (F): -2.243 0.194 ----- -0.716 -1.260 -0.530 RESID 115 (S): 0.183 0.122 ----- -0.416 1.026 0.090 RESID 116 (H): -2.967 -0.220 ----- 1.303 -3.232 -0.310 RESID 117 (P): ----- 0.305 ----- -0.395 -0.310 ----- RESID 118 (E): 6.195 0.194 ----- 0.138 -0.594 0.492 RESID 119 (F): 0.173 -0.002 ----- 1.050 0.081 0.163 RESID 120 (E): 4.266 0.310 ----- -0.834 1.864 0.177 RESID 121 (E): -0.818 -0.097 ----- 0.918 -0.434 0.322 RESID 122 (D): 4.091 -0.104 ----- 0.682 -0.122 0.063 RESID 123 (S): 1.195 -0.096 ----- 0.827 0.624 0.227 RESID 124 (D): 0.651 0.086 ----- -0.190 0.632 0.534 RESID 125 (F): -0.354 0.386 ----- -0.075 1.471 -0.058 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 117 Average Difference: 0.462 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 129 Average Difference: 0.036 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 124 Average Difference: -0.176 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 114 Average Difference: -0.079 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 117 Average Difference: 0.011 +/- 0.552 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 119.988 -2.722 RESID 2 (I): HA 3.919 3.919 3.876 0.043 RESID 2 (I): CA 60.653 60.653 61.889 -1.236 RESID 2 (I): CB 41.029 41.029 36.855 4.174 RESID 2 (I): H 7.746 7.746 8.728 -0.982 RESID 3 (D): N 125.895 125.895 125.774 0.121 RESID 3 (D): HA 4.606 4.606 4.554 0.052 RESID 3 (D): CA 54.349 54.349 54.481 -0.132 RESID 3 (D): CB 41.214 41.214 40.461 0.753 RESID 3 (D): H 8.328 8.328 8.906 -0.578 RESID 4 (E): N 128.620 128.620 123.965 4.655 RESID 4 (E): HA 3.948 3.948 4.129 -0.181 RESID 4 (E): CA 58.981 58.981 58.798 0.183 RESID 4 (E): CB 29.631 29.631 29.573 0.058 RESID 4 (E): H 8.991 8.991 8.113 0.878 RESID 5 (S): N 115.342 115.342 116.097 -0.755 RESID 5 (S): HA 4.254 4.254 4.241 0.013 RESID 5 (S): CA 61.961 61.961 61.557 0.404 RESID 5 (S): CB 62.222 62.222 62.159 0.063 RESID 5 (S): H 8.634 8.634 8.362 0.272 RESID 6 (S): N 119.418 119.418 119.197 0.221 RESID 6 (S): HA 4.354 4.354 4.200 0.154 RESID 6 (S): CA 61.729 61.729 62.136 -0.407 RESID 6 (S): CB 63.366 63.366 62.759 0.607 RESID 6 (S): H 7.670 7.670 8.242 -0.572 RESID 7 (V): N 120.774 120.774 122.451 -1.677 RESID 7 (V): HA 3.234 3.234 3.836 -0.602 RESID 7 (V): CA 67.151 67.151 65.177 1.974 RESID 7 (V): CB 31.792 31.792 31.816 -0.024 RESID 7 (V): H 7.286 7.286 7.482 -0.196 RESID 8 (M): N 116.159 116.159 118.125 -1.966 RESID 8 (M): HA 4.356 4.356 4.008 0.348 RESID 8 (M): CA 57.482 57.482 59.513 -2.031 RESID 8 (M): CB 31.341 31.341 31.904 -0.563 RESID 8 (M): H 8.244 8.244 8.154 0.090 RESID 9 (Q): N 119.708 119.708 119.395 0.313 RESID 9 (Q): HA 4.101 4.101 4.022 0.079 RESID 9 (Q): CA 59.331 59.331 58.910 0.421 RESID 9 (Q): CB 28.880 28.880 28.609 0.271 RESID 9 (Q): H 7.855 7.855 7.878 -0.023 RESID 10 (L): N 118.986 118.986 118.385 0.601 RESID 10 (L): HA 4.463 4.463 4.092 0.371 RESID 10 (L): CA 57.438 57.438 57.272 0.166 RESID 10 (L): CB 42.943 42.943 41.483 1.460 RESID 10 (L): H 7.432 7.432 7.604 -0.172 RESID 11 (A): N 125.146 125.146 121.388 3.758 RESID 11 (A): HA 4.411 4.411 4.460 -0.049 RESID 11 (A): CA 55.259 55.259 54.378 0.881 RESID 11 (A): CB 17.734 17.734 18.723 -0.989 RESID 11 (A): H 8.797 8.797 8.273 0.524 RESID 12 (E): N 119.871 119.871 116.987 2.884 RESID 12 (E): HA 4.117 4.117 4.099 0.018 RESID 12 (E): CA 58.473 58.473 58.448 0.025 RESID 12 (E): CB 29.531 29.531 29.648 -0.117 RESID 12 (E): H 8.178 8.178 8.543 -0.365 RESID 13 (M): N 116.292 116.292 112.466 3.826 RESID 13 (M): HA 4.296 4.296 4.441 -0.145 RESID 13 (M): CA 56.797 56.797 55.449 1.348 RESID 13 (M): CB 33.221 33.221 33.273 -0.052 RESID 13 (M): H 7.619 7.619 7.227 0.392 RESID 14 (G): N 104.580 104.580 107.856 -3.276 RESID 14 (G): CA 44.860 44.860 45.153 -0.293 RESID 14 (G): H 7.873 7.873 7.528 0.345 RESID 15 (F): N 118.802 118.802 118.641 0.161 RESID 15 (F): HA 5.017 5.017 5.036 -0.019 RESID 15 (F): CA 56.352 56.352 54.924 1.428 RESID 15 (F): CB 39.395 39.395 40.338 -0.943 RESID 15 (F): H 6.623 6.623 8.147 -1.524 RESID 16 (P): HA 4.530 4.530 4.506 0.024 RESID 16 (P): CA 63.064 63.064 62.931 0.133 RESID 16 (P): CB 32.293 32.293 30.848 1.445 RESID 17 (L): N 128.389 128.389 127.109 1.280 RESID 17 (L): HA 3.945 3.945 4.478 -0.533 RESID 17 (L): CA 59.601 59.601 53.131 6.470 RESID 17 (L): CB 42.248 42.248 39.620 2.628 RESID 17 (L): H 9.041 9.041 8.229 0.812 RESID 18 (E): N 114.837 114.837 125.101 -10.264 RESID 18 (E): HA 4.067 4.067 3.885 0.181 RESID 18 (E): CA 59.139 59.139 59.816 -0.677 RESID 18 (E): CB 28.874 28.874 29.922 -1.048 RESID 18 (E): H 9.267 9.267 8.375 0.892 RESID 19 (A): N 119.137 119.137 121.505 -2.368 RESID 19 (A): HA 3.918 3.918 4.160 -0.242 RESID 19 (A): CA 54.872 54.872 55.096 -0.224 RESID 19 (A): CB 17.972 17.972 18.176 -0.204 RESID 19 (A): H 6.838 6.838 8.399 -1.561 RESID 20 (C): N 116.877 116.877 117.342 -0.465 RESID 20 (C): HA 3.891 3.891 4.171 -0.280 RESID 20 (C): CA 63.356 63.356 62.350 1.006 RESID 20 (C): CB 28.018 28.018 27.619 0.399 RESID 20 (C): H 7.610 7.610 8.299 -0.689 RESID 21 (R): N 117.434 117.434 121.094 -3.660 RESID 21 (R): HA 3.696 3.696 3.903 -0.207 RESID 21 (R): CA 60.192 60.192 59.794 0.398 RESID 21 (R): CB 30.175 30.175 30.050 0.125 RESID 21 (R): H 7.965 7.965 7.784 0.181 RESID 22 (K): N 117.667 117.667 117.779 -0.112 RESID 22 (K): HA 3.412 3.412 4.187 -0.775 RESID 22 (K): CA 60.181 60.181 58.789 1.392 RESID 22 (K): CB 32.085 32.085 31.994 0.090 RESID 22 (K): H 7.392 7.392 8.218 -0.826 RESID 23 (A): N 120.670 120.670 123.426 -2.756 RESID 23 (A): HA 3.015 3.015 3.445 -0.430 RESID 23 (A): CA 54.845 54.845 54.358 0.486 RESID 23 (A): CB 19.900 19.900 17.534 2.366 RESID 23 (A): H 8.043 8.043 7.492 0.551 RESID 24 (V): N 117.629 117.629 119.898 -2.269 RESID 24 (V): HA 3.510 3.510 3.619 -0.109 RESID 24 (V): CA 65.665 65.665 66.723 -1.058 RESID 24 (V): CB 32.009 32.009 31.717 0.292 RESID 24 (V): H 7.381 7.381 8.557 -1.176 RESID 25 (Y): N 120.392 120.392 120.710 -0.318 RESID 25 (Y): HA 3.860 3.860 4.090 -0.230 RESID 25 (Y): CA 62.098 62.098 60.995 1.103 RESID 25 (Y): CB 38.735 38.735 38.557 0.178 RESID 25 (Y): H 8.029 8.029 7.731 0.298 RESID 26 (F): N 116.460 116.460 118.834 -2.374 RESID 26 (F): HA 4.181 4.181 4.026 0.155 RESID 26 (F): CA 60.345 60.345 60.350 -0.005 RESID 26 (F): CB 37.917 37.917 39.209 -1.292 RESID 26 (F): H 9.102 9.102 7.894 1.208 RESID 27 (T): N 106.212 106.212 109.498 -3.286 RESID 27 (T): HA 4.477 4.477 4.115 0.362 RESID 27 (T): CA 61.195 61.195 62.671 -1.476 RESID 27 (T): CB 69.061 69.061 69.349 -0.288 RESID 27 (T): H 7.050 7.050 8.093 -1.043 RESID 28 (G): N 107.275 107.275 109.632 -2.357 RESID 28 (G): CA 46.575 46.575 44.850 1.725 RESID 28 (G): H 7.278 7.278 7.274 0.004 RESID 29 (N): N 118.189 118.189 116.161 2.028 RESID 29 (N): HA 4.342 4.342 4.393 -0.051 RESID 29 (N): CA 53.614 53.614 53.811 -0.197 RESID 29 (N): CB 37.302 37.302 37.416 -0.114 RESID 29 (N): H 8.704 8.704 8.649 0.055 RESID 30 (M): N 119.241 119.241 117.478 1.763 RESID 30 (M): HA 4.791 4.791 4.501 0.290 RESID 30 (M): CA 53.943 53.943 54.333 -0.390 RESID 30 (M): CB 33.263 33.263 32.594 0.669 RESID 30 (M): H 8.921 8.921 7.835 1.086 RESID 31 (G): N 109.623 109.623 105.773 3.850 RESID 31 (G): CA 44.151 44.151 44.316 -0.165 RESID 31 (G): H 8.349 8.349 7.561 0.788 RESID 32 (A): N 121.096 121.096 124.488 -3.392 RESID 32 (A): HA 3.980 3.980 4.007 -0.027 RESID 32 (A): CA 55.192 55.192 55.228 -0.036 RESID 32 (A): CB 19.058 19.058 18.921 0.137 RESID 32 (A): H 8.899 8.899 8.598 0.301 RESID 33 (E): N 119.428 119.428 118.575 0.853 RESID 33 (E): HA 4.095 4.095 4.082 0.013 RESID 33 (E): CA 60.864 60.864 59.274 1.590 RESID 33 (E): CB 28.661 28.661 29.210 -0.549 RESID 33 (E): H 8.705 8.705 8.690 0.015 RESID 34 (V): N 117.216 117.216 119.700 -2.484 RESID 34 (V): HA 4.062 4.062 3.843 0.219 RESID 34 (V): CA 65.178 65.178 66.295 -1.117 RESID 34 (V): CB 31.684 31.684 31.515 0.169 RESID 34 (V): H 8.178 8.178 7.963 0.215 RESID 35 (A): N 123.635 123.635 122.180 1.455 RESID 35 (A): HA 4.289 4.289 4.250 0.039 RESID 35 (A): CA 54.787 54.787 54.708 0.079 RESID 35 (A): CB 19.794 19.794 18.267 1.527 RESID 35 (A): H 7.178 7.178 7.726 -0.548 RESID 36 (F): N 120.976 120.976 120.534 0.442 RESID 36 (F): HA 4.079 4.079 4.146 -0.067 RESID 36 (F): CA 61.339 61.339 61.681 -0.341 RESID 36 (F): CB 38.952 38.952 39.381 -0.429 RESID 36 (F): H 8.832 8.832 8.815 0.017 RESID 37 (N): N 114.823 114.823 118.026 -3.203 RESID 37 (N): HA 4.318 4.318 4.288 0.030 RESID 37 (N): CA 56.379 56.379 56.336 0.043 RESID 37 (N): CB 38.288 38.288 37.980 0.308 RESID 37 (N): H 7.591 7.591 8.370 -0.779 RESID 38 (W): N 119.984 119.984 122.530 -2.546 RESID 38 (W): HA 4.191 4.191 4.335 -0.144 RESID 38 (W): CA 62.279 62.279 61.605 0.674 RESID 38 (W): CB 30.545 30.545 29.549 0.996 RESID 38 (W): H 7.630 7.630 7.981 -0.351 RESID 39 (I): N 121.183 121.183 120.438 0.745 RESID 39 (I): HA 3.647 3.647 3.909 -0.262 RESID 39 (I): CA 65.651 65.651 63.060 2.591 RESID 39 (I): CB 36.375 36.375 38.251 -1.876 RESID 39 (I): H 8.017 8.017 8.143 -0.126 RESID 40 (I): N 115.084 115.084 117.314 -2.230 RESID 40 (I): HA 3.665 3.665 3.719 -0.054 RESID 40 (I): CA 63.224 63.224 63.968 -0.744 RESID 40 (I): CB 36.681 36.681 37.072 -0.391 RESID 40 (I): H 7.474 7.474 7.804 -0.330 RESID 41 (V): N 116.045 116.045 118.635 -2.590 RESID 41 (V): HA 3.661 3.661 3.585 0.076 RESID 41 (V): CA 64.452 64.452 65.171 -0.719 RESID 41 (V): CB 32.156 32.156 31.892 0.264 RESID 41 (V): H 7.054 7.054 7.252 -0.198 RESID 42 (H): N 115.595 115.595 116.779 -1.184 RESID 42 (H): HA 4.098 4.098 4.497 -0.399 RESID 42 (H): CA 57.365 57.365 56.025 1.340 RESID 42 (H): CB 28.251 28.251 29.394 -1.143 RESID 42 (H): H 7.353 7.353 7.652 -0.299 RESID 43 (M): N 117.495 117.495 118.611 -1.116 RESID 43 (M): HA 2.064 2.064 4.243 -2.179 RESID 43 (M): CA 57.980 57.980 57.398 0.582 RESID 43 (M): CB 32.258 32.258 31.191 1.067 RESID 43 (M): H 7.373 7.373 7.508 -0.135 RESID 44 (E): N 116.844 116.844 117.846 -1.002 RESID 44 (E): HA 4.346 4.346 4.078 0.268 RESID 44 (E): CA 55.838 55.838 57.215 -1.377 RESID 44 (E): CB 29.351 29.351 29.151 0.200 RESID 44 (E): H 8.102 8.102 8.345 -0.243 RESID 45 (E): N 121.925 121.925 121.035 0.890 RESID 45 (E): HA 4.426 4.426 4.523 -0.097 RESID 45 (E): CA 55.141 55.141 53.636 1.505 RESID 45 (E): CB 28.513 28.513 29.542 -1.029 RESID 45 (E): H 7.853 7.853 7.551 0.302 RESID 46 (P): HA 4.440 4.440 4.219 0.221 RESID 46 (P): CA 65.070 65.070 65.293 -0.223 RESID 46 (P): CB 31.850 31.850 32.254 -0.404 RESID 47 (D): N 115.051 115.051 119.146 -4.095 RESID 47 (D): HA 4.686 4.686 4.625 0.061 RESID 47 (D): CA 52.841 52.841 54.513 -1.672 RESID 47 (D): CB 39.711 39.711 40.535 -0.824 RESID 47 (D): H 8.437 8.437 8.546 -0.109 RESID 48 (F): N 122.693 122.693 117.990 4.703 RESID 48 (F): HA 4.522 4.522 4.275 0.247 RESID 48 (F): CA 60.887 60.887 59.429 1.458 RESID 48 (F): CB 40.495 40.495 38.675 1.820 RESID 48 (F): H 7.695 7.695 8.378 -0.683 RESID 49 (A): N 117.185 117.185 121.509 -4.324 RESID 49 (A): HA 4.099 4.099 4.494 -0.395 RESID 49 (A): CA 51.211 51.211 51.968 -0.757 RESID 49 (A): CB 19.067 19.067 20.295 -1.228 RESID 49 (A): H 8.643 8.643 7.368 1.275 RESID 50 (E): N 119.707 119.707 116.977 2.730 RESID 50 (E): HA 4.412 4.412 4.728 -0.316 RESID 50 (E): CA 54.755 54.755 53.128 1.627 RESID 50 (E): CB 29.274 29.274 31.638 -2.364 RESID 50 (E): H 7.412 7.412 8.104 -0.692 RESID 51 (P): HA 4.315 4.315 4.457 -0.142 RESID 51 (P): CA 62.863 62.863 63.190 -0.327 RESID 51 (P): CB 32.408 32.408 30.294 2.114 RESID 52 (L): N 123.507 123.507 124.374 -0.867 RESID 52 (L): HA 4.210 4.210 4.718 -0.508 RESID 52 (L): CA 55.217 55.217 54.434 0.783 RESID 52 (L): CB 42.918 42.918 44.380 -1.462 RESID 52 (L): H 8.475 8.475 7.971 0.504 RESID 53 (T): N 119.005 119.005 122.193 -3.188 RESID 53 (T): HA 4.292 4.292 4.199 0.093 RESID 53 (T): CA 61.478 61.478 64.026 -2.548 RESID 53 (T): CB 69.752 69.752 69.241 0.511 RESID 53 (T): H 8.371 8.371 8.297 0.074 RESID 54 (M): N 124.439 124.439 122.461 1.978 RESID 54 (M): HA 4.651 4.651 4.392 0.259 RESID 54 (M): CA 53.235 53.235 53.970 -0.735 RESID 54 (M): CB 32.605 32.605 31.849 0.756 RESID 54 (M): H 8.264 8.264 8.104 0.160 RESID 55 (P): HA 4.368 4.368 4.525 -0.157 RESID 55 (P): CA 63.668 63.668 62.576 1.092 RESID 55 (P): CB 32.038 32.038 32.231 -0.193 RESID 56 (G): N 109.663 109.663 111.440 -1.777 RESID 56 (G): CA 45.314 45.314 44.600 0.714 RESID 56 (G): H 8.461 8.461 8.499 -0.038 RESID 57 (Y): N 120.317 120.317 126.153 -5.836 RESID 57 (Y): HA 4.528 4.528 4.198 0.330 RESID 57 (Y): CA 58.132 58.132 58.697 -0.565 RESID 57 (Y): CB 38.958 38.958 38.142 0.817 RESID 57 (Y): H 8.033 8.033 7.997 0.036 RESID 58 (G): N 111.694 111.694 115.492 -3.798 RESID 58 (G): CA 45.489 45.489 44.598 0.891 RESID 58 (G): H 8.423 8.423 8.060 0.363 RESID 59 (G): N 108.403 108.403 107.490 0.913 RESID 59 (G): CA 45.210 45.210 44.439 0.771 RESID 59 (G): H 7.871 7.871 7.920 -0.049 RESID 60 (A): N 123.835 123.835 122.756 1.079 RESID 60 (A): HA 4.294 4.294 4.340 -0.046 RESID 60 (A): CA 52.710 52.710 52.676 0.034 RESID 60 (A): CB 19.353 19.353 19.446 -0.093 RESID 60 (A): H 8.207 8.207 7.189 1.018 RESID 61 (A): N 123.032 123.032 122.304 0.728 RESID 61 (A): HA 4.316 4.316 4.496 -0.180 RESID 61 (A): CA 52.751 52.751 51.349 1.402 RESID 61 (A): CB 19.096 19.096 17.817 1.280 RESID 61 (A): H 8.331 8.331 7.750 0.581 RESID 62 (S): N 114.625 114.625 120.521 -5.896 RESID 62 (S): HA 4.406 4.406 4.207 0.199 RESID 62 (S): CA 58.283 58.283 61.055 -2.772 RESID 62 (S): CB 63.858 63.858 63.429 0.429 RESID 62 (S): H 8.158 8.158 8.506 -0.348 RESID 63 (A): N 125.890 125.890 123.603 2.287 RESID 63 (A): HA 4.314 4.314 4.713 -0.399 RESID 63 (A): CA 52.926 52.926 51.093 1.833 RESID 63 (A): CB 19.216 19.216 18.766 0.450 RESID 63 (A): H 8.294 8.294 8.208 0.086 RESID 64 (G): N 107.980 107.980 109.553 -1.573 RESID 64 (G): CA 45.324 45.324 46.205 -0.881 RESID 64 (G): H 8.321 8.321 7.593 0.728 RESID 65 (A): N 123.524 123.524 124.867 -1.343 RESID 65 (A): HA 4.330 4.330 4.485 -0.155 RESID 65 (A): CA 52.589 52.589 53.081 -0.492 RESID 65 (A): CB 19.438 19.438 19.213 0.225 RESID 65 (A): H 8.088 8.088 8.581 -0.493 RESID 66 (S): N 115.072 115.072 111.588 3.484 RESID 66 (S): HA 4.442 4.442 4.201 0.241 RESID 66 (S): CA 58.334 58.334 59.301 -0.967 RESID 66 (S): CB 63.804 63.804 61.501 2.303 RESID 66 (S): H 8.297 8.297 8.442 -0.145 RESID 67 (V): N 121.228 121.228 118.669 2.559 RESID 67 (V): HA 4.075 4.075 4.234 -0.159 RESID 67 (V): CA 62.417 62.417 61.212 1.206 RESID 67 (V): CB 32.611 32.611 32.664 -0.053 RESID 67 (V): H 8.007 8.007 7.703 0.304 RESID 68 (F): N 123.068 123.068 124.314 -1.246 RESID 68 (F): HA 4.618 4.618 5.013 -0.395 RESID 68 (F): CA 57.981 57.981 57.212 0.768 RESID 68 (F): CB 39.618 39.618 39.453 0.165 RESID 68 (F): H 8.255 8.255 7.997 0.258 RESID 69 (G): N 110.709 110.709 110.472 0.237 RESID 69 (G): CA 45.339 45.339 44.148 1.190 RESID 69 (G): H 8.234 8.234 8.634 -0.400 RESID 70 (A): N 123.857 123.857 122.153 1.704 RESID 70 (A): HA 4.348 4.348 4.573 -0.225 RESID 70 (A): CA 52.626 52.626 52.962 -0.336 RESID 70 (A): CB 19.386 19.386 18.954 0.432 RESID 70 (A): H 8.140 8.140 8.481 -0.341 RESID 71 (S): N 115.019 115.019 112.692 2.327 RESID 71 (S): HA 4.441 4.441 4.180 0.261 RESID 71 (S): CA 58.592 58.592 60.114 -1.522 RESID 71 (S): CB 63.975 63.975 62.457 1.518 RESID 71 (S): H 8.379 8.379 8.554 -0.175 RESID 72 (G): N 110.640 110.640 109.499 1.141 RESID 72 (G): CA 45.546 45.546 45.450 0.096 RESID 72 (G): H 8.395 8.395 8.267 0.128 RESID 73 (L): N 121.191 121.191 123.052 -1.861 RESID 73 (L): HA 4.319 4.319 4.509 -0.190 RESID 73 (L): CA 55.292 55.292 54.296 0.996 RESID 73 (L): CB 42.355 42.355 41.897 0.458 RESID 73 (L): H 8.088 8.088 8.465 -0.377 RESID 74 (D): N 120.099 120.099 121.057 -0.958 RESID 74 (D): HA 4.549 4.549 4.761 -0.212 RESID 74 (D): CA 54.451 54.451 54.055 0.396 RESID 74 (D): CB 41.071 41.071 40.190 0.881 RESID 74 (D): H 8.312 8.312 8.026 0.286 RESID 75 (N): N 118.544 118.544 121.640 -3.096 RESID 75 (N): HA 4.627 4.627 4.707 -0.080 RESID 75 (N): CA 53.043 53.043 53.348 -0.305 RESID 75 (N): CB 38.723 38.723 40.425 -1.702 RESID 75 (N): H 8.254 8.254 8.196 0.058 RESID 76 (Q): N 121.475 121.475 124.376 -2.901 RESID 76 (Q): HA 4.527 4.527 4.560 -0.033 RESID 76 (Q): CA 53.613 53.613 53.554 0.059 RESID 76 (Q): CB 28.697 28.697 29.967 -1.270 RESID 76 (Q): H 8.228 8.228 8.490 -0.262 RESID 77 (P): HA 4.566 4.566 4.420 0.146 RESID 77 (P): CA 61.219 61.219 62.080 -0.861 RESID 77 (P): CB 31.453 31.453 31.330 0.123 RESID 78 (P): HA 4.449 4.449 4.471 -0.022 RESID 78 (P): CA 62.743 62.743 62.911 -0.168 RESID 78 (P): CB 32.168 32.168 31.954 0.214 RESID 79 (E): N 127.716 127.716 126.645 1.071 RESID 79 (E): HA 3.843 3.843 3.837 0.006 RESID 79 (E): CA 59.074 59.074 59.847 -0.773 RESID 79 (E): CB 28.921 28.921 28.831 0.090 RESID 79 (E): H 9.073 9.073 8.965 0.108 RESID 80 (E): N 117.579 117.579 120.430 -2.851 RESID 80 (E): HA 4.120 4.120 4.104 0.016 RESID 80 (E): CA 59.468 59.468 59.171 0.297 RESID 80 (E): CB 28.680 28.680 29.142 -0.462 RESID 80 (E): H 9.604 9.604 8.754 0.850 RESID 81 (I): N 117.488 117.488 119.719 -2.231 RESID 81 (I): HA 4.068 4.068 3.867 0.201 RESID 81 (I): CA 63.261 63.261 64.340 -1.079 RESID 81 (I): CB 37.248 37.248 38.347 -1.099 RESID 81 (I): H 7.172 7.172 7.594 -0.422 RESID 82 (V): N 121.739 121.739 118.435 3.304 RESID 82 (V): HA 3.143 3.143 3.665 -0.522 RESID 82 (V): CA 67.507 67.507 66.550 0.957 RESID 82 (V): CB 31.816 31.816 31.231 0.585 RESID 82 (V): H 7.591 7.591 8.604 -1.013 RESID 83 (A): N 118.311 118.311 123.244 -4.933 RESID 83 (A): HA 4.341 4.341 4.030 0.311 RESID 83 (A): CA 54.186 54.186 55.194 -1.008 RESID 83 (A): CB 18.026 18.026 18.353 -0.327 RESID 83 (A): H 8.260 8.260 7.748 0.512 RESID 84 (I): N 119.780 119.780 119.796 -0.016 RESID 84 (I): HA 3.737 3.737 3.598 0.139 RESID 84 (I): CA 65.095 65.095 65.531 -0.436 RESID 84 (I): CB 38.070 38.070 38.014 0.056 RESID 84 (I): H 7.298 7.298 7.716 -0.418 RESID 85 (I): N 119.424 119.424 119.093 0.331 RESID 85 (I): HA 3.884 3.884 3.749 0.135 RESID 85 (I): CA 66.207 66.207 65.939 0.269 RESID 85 (I): CB 38.043 38.043 37.942 0.101 RESID 85 (I): H 7.426 7.426 8.627 -1.201 RESID 86 (T): N 112.538 112.538 114.180 -1.642 RESID 86 (T): HA 4.669 4.669 4.342 0.327 RESID 86 (T): CA 64.995 64.995 65.157 -0.162 RESID 86 (T): CB 68.293 68.293 68.511 -0.218 RESID 86 (T): H 9.097 9.097 8.223 0.874 RESID 87 (S): N 120.681 120.681 117.291 3.390 RESID 87 (S): HA 4.397 4.397 4.378 0.019 RESID 87 (S): CA 61.715 61.715 60.593 1.122 RESID 87 (S): CB 62.804 62.804 63.097 -0.293 RESID 87 (S): H 8.250 8.250 8.059 0.191 RESID 88 (M): N 119.753 119.753 118.372 1.381 RESID 88 (M): HA 4.399 4.399 4.380 0.019 RESID 88 (M): CA 56.596 56.596 55.524 1.072 RESID 88 (M): CB 33.330 33.330 32.669 0.661 RESID 88 (M): H 7.550 7.550 7.817 -0.267 RESID 89 (G): N 105.282 105.282 103.717 1.565 RESID 89 (G): CA 44.767 44.767 44.644 0.123 RESID 89 (G): H 7.866 7.866 7.502 0.364 RESID 90 (F): N 118.182 118.182 120.719 -2.537 RESID 90 (F): HA 4.721 4.721 4.876 -0.155 RESID 90 (F): CA 57.670 57.670 56.175 1.496 RESID 90 (F): CB 39.706 39.706 40.478 -0.772 RESID 90 (F): H 6.675 6.675 7.574 -0.899 RESID 91 (Q): N 118.581 118.581 118.037 0.544 RESID 91 (Q): HA 4.356 4.356 4.678 -0.322 RESID 91 (Q): CA 55.485 55.485 54.345 1.140 RESID 91 (Q): CB 29.969 29.969 31.628 -1.659 RESID 91 (Q): H 8.854 8.854 8.598 0.256 RESID 92 (R): N 124.037 124.037 127.427 -3.390 RESID 92 (R): HA 3.624 3.624 4.100 -0.476 RESID 92 (R): CA 60.847 60.847 60.590 0.258 RESID 92 (R): CB 29.579 29.579 29.917 -0.338 RESID 92 (R): H 9.124 9.124 8.905 0.219 RESID 93 (N): N 115.060 115.060 117.731 -2.671 RESID 93 (N): HA 4.395 4.395 4.492 -0.097 RESID 93 (N): CA 56.562 56.562 56.121 0.441 RESID 93 (N): CB 37.059 37.059 37.596 -0.537 RESID 93 (N): H 9.117 9.117 8.556 0.561 RESID 94 (Q): N 119.980 119.980 118.831 1.149 RESID 94 (Q): HA 3.933 3.933 4.116 -0.183 RESID 94 (Q): CA 58.775 58.775 59.289 -0.514 RESID 94 (Q): CB 29.075 29.075 28.400 0.675 RESID 94 (Q): H 7.033 7.033 8.500 -1.467 RESID 95 (A): N 120.823 120.823 122.818 -1.995 RESID 95 (A): HA 3.761 3.761 4.020 -0.259 RESID 95 (A): CA 55.680 55.680 55.146 0.534 RESID 95 (A): CB 19.601 19.601 18.497 1.104 RESID 95 (A): H 7.996 7.996 8.400 -0.404 RESID 96 (I): N 116.250 116.250 120.276 -4.026 RESID 96 (I): HA 3.420 3.420 3.523 -0.103 RESID 96 (I): CA 65.611 65.611 66.140 -0.529 RESID 96 (I): CB 37.869 37.869 37.915 -0.046 RESID 96 (I): H 8.408 8.408 8.362 0.046 RESID 97 (Q): N 118.601 118.601 119.213 -0.612 RESID 97 (Q): HA 3.734 3.734 3.815 -0.081 RESID 97 (Q): CA 59.011 59.011 59.394 -0.383 RESID 97 (Q): CB 28.425 28.425 28.663 -0.239 RESID 97 (Q): H 7.767 7.767 7.952 -0.185 RESID 98 (A): N 121.375 121.375 122.792 -1.417 RESID 98 (A): HA 2.748 2.748 3.673 -0.925 RESID 98 (A): CA 54.408 54.408 55.092 -0.684 RESID 98 (A): CB 20.084 20.084 18.414 1.670 RESID 98 (A): H 7.905 7.905 7.794 0.111 RESID 99 (L): N 118.409 118.409 118.897 -0.488 RESID 99 (L): HA 3.717 3.717 4.035 -0.318 RESID 99 (L): CA 57.529 57.529 57.260 0.269 RESID 99 (L): CB 40.714 40.714 41.450 -0.736 RESID 99 (L): H 7.938 7.938 8.307 -0.369 RESID 100 (R): N 119.771 119.771 119.058 0.713 RESID 100 (R): HA 4.107 4.107 3.880 0.227 RESID 100 (R): CA 59.182 59.182 59.328 -0.146 RESID 100 (R): CB 30.021 30.021 29.877 0.144 RESID 100 (R): H 8.248 8.248 8.381 -0.133 RESID 101 (A): N 119.288 119.288 119.483 -0.195 RESID 101 (A): HA 3.983 3.983 4.016 -0.034 RESID 101 (A): CA 53.663 53.663 53.989 -0.326 RESID 101 (A): CB 17.946 17.946 17.916 0.030 RESID 101 (A): H 7.324 7.324 7.260 0.064 RESID 102 (T): N 105.233 105.233 109.045 -3.812 RESID 102 (T): HA 4.429 4.429 4.176 0.253 RESID 102 (T): CA 60.535 60.535 62.150 -1.615 RESID 102 (T): CB 71.036 71.036 69.579 1.456 RESID 102 (T): H 7.113 7.113 7.781 -0.668 RESID 103 (N): N 119.293 119.293 120.620 -1.327 RESID 103 (N): HA 4.343 4.343 4.358 -0.015 RESID 103 (N): CA 54.462 54.462 54.158 0.304 RESID 103 (N): CB 36.960 36.960 37.283 -0.323 RESID 103 (N): H 7.701 7.701 7.749 -0.048 RESID 104 (N): N 108.274 108.274 110.817 -2.543 RESID 104 (N): HA 3.956 3.956 4.187 -0.231 RESID 104 (N): CA 54.757 54.757 54.754 0.003 RESID 104 (N): CB 36.151 36.151 36.962 -0.811 RESID 104 (N): H 9.048 9.048 8.809 0.239 RESID 105 (N): N 118.458 118.458 118.546 -0.088 RESID 105 (N): HA 4.728 4.728 4.807 -0.079 RESID 105 (N): CA 53.081 53.081 52.384 0.697 RESID 105 (N): CB 40.405 40.405 39.396 1.009 RESID 105 (N): H 7.061 7.061 7.528 -0.467 RESID 106 (L): N 128.727 128.727 128.192 0.535 RESID 106 (L): HA 3.732 3.732 3.965 -0.233 RESID 106 (L): CA 59.307 59.307 59.288 0.019 RESID 106 (L): CB 42.071 42.071 42.153 -0.082 RESID 106 (L): H 8.718 8.718 8.347 0.371 RESID 107 (E): N 117.325 117.325 118.049 -0.724 RESID 107 (E): HA 3.890 3.890 3.942 -0.052 RESID 107 (E): CA 60.871 60.871 59.781 1.090 RESID 107 (E): CB 28.881 28.881 28.916 -0.035 RESID 107 (E): H 8.390 8.390 8.322 0.068 RESID 108 (R): N 117.912 117.912 119.913 -2.001 RESID 108 (R): HA 4.265 4.265 4.148 0.117 RESID 108 (R): CA 58.748 58.748 58.898 -0.149 RESID 108 (R): CB 30.650 30.650 30.254 0.396 RESID 108 (R): H 8.410 8.410 8.900 -0.490 RESID 109 (A): N 127.124 127.124 123.421 3.703 RESID 109 (A): HA 3.900 3.900 4.109 -0.209 RESID 109 (A): CA 55.518 55.518 55.307 0.211 RESID 109 (A): CB 17.772 17.772 18.354 -0.582 RESID 109 (A): H 9.083 9.083 8.321 0.762 RESID 110 (L): N 118.715 118.715 119.048 -0.333 RESID 110 (L): HA 3.777 3.777 3.797 -0.020 RESID 110 (L): CA 57.997 57.997 58.087 -0.089 RESID 110 (L): CB 40.963 40.963 41.447 -0.484 RESID 110 (L): H 8.215 8.215 8.160 0.055 RESID 111 (D): N 118.516 118.516 119.917 -1.401 RESID 111 (D): HA 4.484 4.484 4.350 0.134 RESID 111 (D): CA 57.634 57.634 58.245 -0.611 RESID 111 (D): CB 41.026 41.026 40.967 0.059 RESID 111 (D): H 7.400 7.400 8.382 -0.982 RESID 112 (W): N 122.780 122.780 120.788 1.992 RESID 112 (W): HA 4.097 4.097 4.353 -0.256 RESID 112 (W): CA 62.365 62.365 61.049 1.316 RESID 112 (W): CB 29.490 29.490 29.817 -0.327 RESID 112 (W): H 8.525 8.525 8.345 0.180 RESID 113 (I): N 122.469 122.469 119.471 2.998 RESID 113 (I): HA 3.575 3.575 3.608 -0.033 RESID 113 (I): CA 66.239 66.239 65.122 1.117 RESID 113 (I): CB 37.688 37.688 37.022 0.666 RESID 113 (I): H 8.618 8.618 8.741 -0.123 RESID 114 (F): N 118.665 118.665 120.729 -2.064 RESID 114 (F): HA 4.386 4.386 4.195 0.191 RESID 114 (F): CA 60.111 60.111 60.824 -0.713 RESID 114 (F): CB 38.344 38.344 39.067 -0.723 RESID 114 (F): H 8.109 8.109 8.606 -0.497 RESID 115 (S): N 111.172 111.172 111.133 0.039 RESID 115 (S): HA 4.333 4.333 4.147 0.186 RESID 115 (S): CA 58.593 58.593 59.381 -0.788 RESID 115 (S): CB 64.067 64.067 63.065 1.002 RESID 115 (S): H 7.723 7.723 7.340 0.383 RESID 116 (H): N 119.686 119.686 119.093 0.593 RESID 116 (H): HA 4.749 4.749 5.193 -0.444 RESID 116 (H): CA 54.476 54.476 53.355 1.121 RESID 116 (H): CB 27.310 27.310 29.277 -1.968 RESID 116 (H): H 7.407 7.407 7.585 -0.178 RESID 117 (P): HA 4.465 4.465 4.070 0.395 RESID 117 (P): CA 64.170 64.170 65.322 -1.152 RESID 117 (P): CB 31.939 31.939 32.178 -0.239 RESID 118 (E): N 119.986 119.986 113.611 6.375 RESID 118 (E): HA 4.338 4.338 4.399 -0.061 RESID 118 (E): CA 56.440 56.440 56.690 -0.250 RESID 118 (E): CB 29.469 29.469 30.059 -0.590 RESID 118 (E): H 8.667 8.667 8.009 0.658 RESID 119 (F): N 121.581 121.581 122.488 -0.907 RESID 119 (F): HA 4.632 4.632 4.772 -0.140 RESID 119 (F): CA 57.981 57.981 57.950 0.031 RESID 119 (F): CB 39.805 39.805 39.410 0.395 RESID 119 (F): H 8.054 8.054 7.977 0.077 RESID 120 (E): N 123.882 123.882 117.750 6.132 RESID 120 (E): HA 4.273 4.273 3.976 0.297 RESID 120 (E): CA 56.127 56.127 57.420 -1.293 RESID 120 (E): CB 30.789 30.789 28.919 1.870 RESID 120 (E): H 8.264 8.264 8.452 -0.188 RESID 121 (E): N 122.504 122.504 119.228 3.276 RESID 121 (E): HA 4.213 4.213 4.439 -0.226 RESID 121 (E): CA 56.634 56.634 55.385 1.249 RESID 121 (E): CB 30.580 30.580 30.953 -0.373 RESID 121 (E): H 8.398 8.398 8.383 0.015 RESID 122 (D): N 121.820 121.820 119.727 2.093 RESID 122 (D): HA 4.627 4.627 4.432 0.195 RESID 122 (D): CA 54.443 54.443 54.719 -0.276 RESID 122 (D): CB 41.237 41.237 41.344 -0.107 RESID 122 (D): H 8.478 8.478 8.308 0.170 RESID 123 (S): N 116.397 116.397 118.052 -1.655 RESID 123 (S): HA 4.392 4.392 4.516 -0.124 RESID 123 (S): CA 58.605 58.605 58.388 0.217 RESID 123 (S): CB 64.064 64.064 64.088 -0.024 RESID 123 (S): H 8.236 8.236 8.367 -0.131 RESID 124 (D): N 122.070 122.070 123.084 -1.014 RESID 124 (D): HA 4.599 4.599 4.844 -0.245 RESID 124 (D): CA 54.501 54.501 53.847 0.654 RESID 124 (D): CB 41.106 41.106 42.289 -1.183 RESID 124 (D): H 8.378 8.378 8.068 0.310 RESID 125 (F): N 120.274 120.274 120.708 -0.434 RESID 125 (F): HA 4.623 4.623 4.832 -0.209 RESID 125 (F): CA 57.913 57.913 57.803 0.110 RESID 125 (F): CB 39.601 39.601 39.370 0.231 RESID 125 (F): H 8.049 8.049 8.576 -0.527 N HA C CA CB H RESID 3 (D): 0.121 0.052 ----- -0.132 0.753 -0.578 RESID 4 (E): 4.655 -0.181 ----- 0.183 0.058 0.878 RESID 5 (S): -0.755 0.013 ----- 0.404 0.063 0.272 RESID 6 (S): 0.221 0.154 ----- -0.407 0.607 -0.572 RESID 7 (V): -1.677 -0.602 ----- 1.974 -0.024 -0.196 RESID 8 (M): -1.966 0.348 ----- -2.031 -0.563 0.090 RESID 9 (Q): 0.313 0.079 ----- 0.421 0.271 -0.023 RESID 10 (L): 0.601 0.371 ----- 0.166 1.460 -0.172 RESID 11 (A): 3.758 -0.049 ----- 0.881 -0.989 0.524 RESID 12 (E): 2.884 0.018 ----- 0.025 -0.117 -0.365 RESID 13 (M): 3.826 -0.145 ----- 1.348 -0.052 0.392 RESID 14 (G): -3.276 ----- ----- -0.293 ----- 0.345 RESID 15 (F): 0.161 -0.019 ----- 1.428 -0.943 -1.524 RESID 16 (P): ----- 0.024 ----- 0.133 1.445 ----- RESID 17 (L): 1.280 -0.533 ----- 6.470 2.628 0.812 RESID 18 (E): -10.264 0.181 ----- -0.677 -1.048 0.892 RESID 19 (A): -2.368 -0.242 ----- -0.224 -0.204 -1.561 RESID 20 (C): -0.465 -0.280 ----- 1.006 0.399 -0.689 RESID 21 (R): -3.660 -0.207 ----- 0.398 0.125 0.181 RESID 22 (K): -0.112 -0.775 ----- 1.392 0.090 -0.826 RESID 23 (A): -2.756 -0.430 ----- 0.486 2.366 0.551 RESID 24 (V): -2.269 -0.109 ----- -1.058 0.292 -1.176 RESID 25 (Y): -0.318 -0.230 ----- 1.103 0.178 0.298 RESID 26 (F): -2.374 0.155 ----- -0.005 -1.292 1.208 RESID 27 (T): -3.286 0.362 ----- -1.476 -0.288 -1.043 RESID 28 (G): -2.357 ----- ----- 1.725 ----- 0.004 RESID 29 (N): 2.028 -0.051 ----- -0.197 -0.114 0.055 RESID 30 (M): 1.763 0.290 ----- -0.390 0.669 1.086 RESID 31 (G): 3.850 ----- ----- -0.165 ----- 0.788 RESID 32 (A): -3.392 -0.027 ----- -0.036 0.137 0.301 RESID 33 (E): 0.853 0.013 ----- 1.590 -0.549 0.015 RESID 34 (V): -2.484 0.219 ----- -1.117 0.169 0.215 RESID 35 (A): 1.455 0.039 ----- 0.079 1.527 -0.548 RESID 36 (F): 0.442 -0.067 ----- -0.341 -0.429 0.017 RESID 37 (N): -3.203 0.030 ----- 0.043 0.308 -0.779 RESID 38 (W): -2.546 -0.144 ----- 0.674 0.996 -0.351 RESID 39 (I): 0.745 -0.262 ----- 2.591 -1.876 -0.126 RESID 40 (I): -2.230 -0.054 ----- -0.744 -0.391 -0.330 RESID 41 (V): -2.590 0.076 ----- -0.719 0.264 -0.198 RESID 42 (H): -1.184 -0.399 ----- 1.340 -1.143 -0.299 RESID 43 (M): -1.116 -2.179 ----- 0.582 1.067 -0.135 RESID 44 (E): -1.002 0.268 ----- -1.377 0.200 -0.243 RESID 45 (E): 0.890 -0.097 ----- 1.505 -1.029 0.302 RESID 46 (P): ----- 0.221 ----- -0.223 -0.404 ----- RESID 47 (D): -4.095 0.061 ----- -1.672 -0.824 -0.109 RESID 48 (F): 4.703 0.247 ----- 1.458 1.820 -0.683 RESID 49 (A): -4.324 -0.395 ----- -0.757 -1.228 1.275 RESID 50 (E): 2.730 -0.316 ----- 1.627 -2.364 -0.692 RESID 51 (P): ----- -0.142 ----- -0.327 2.114 ----- RESID 52 (L): -0.867 -0.508 ----- 0.783 -1.462 0.504 RESID 53 (T): -3.188 0.093 ----- -2.548 0.511 0.074 RESID 54 (M): 1.978 0.259 ----- -0.735 0.756 0.160 RESID 55 (P): ----- -0.157 ----- 1.092 -0.193 ----- RESID 56 (G): -1.777 ----- ----- 0.714 ----- -0.038 RESID 57 (Y): -5.836 0.330 ----- -0.565 0.817 0.036 RESID 58 (G): -3.798 ----- ----- 0.891 ----- 0.363 RESID 59 (G): 0.913 ----- ----- 0.771 ----- -0.049 RESID 60 (A): 1.079 -0.046 ----- 0.034 -0.093 1.018 RESID 61 (A): 0.728 -0.180 ----- 1.402 1.280 0.581 RESID 62 (S): -5.896 0.199 ----- -2.772 0.429 -0.348 RESID 63 (A): 2.287 -0.399 ----- 1.833 0.450 0.086 RESID 64 (G): -1.573 ----- ----- -0.881 ----- 0.728 RESID 65 (A): -1.343 -0.155 ----- -0.492 0.225 -0.493 RESID 66 (S): 3.484 0.241 ----- -0.967 2.303 -0.145 RESID 67 (V): 2.559 -0.159 ----- 1.206 -0.053 0.304 RESID 68 (F): -1.246 -0.395 ----- 0.768 0.165 0.258 RESID 69 (G): 0.237 ----- ----- 1.190 ----- -0.400 RESID 70 (A): 1.704 -0.225 ----- -0.336 0.432 -0.341 RESID 71 (S): 2.327 0.261 ----- -1.522 1.518 -0.175 RESID 72 (G): 1.141 ----- ----- 0.096 ----- 0.128 RESID 73 (L): -1.861 -0.190 ----- 0.996 0.458 -0.377 RESID 74 (D): -0.958 -0.212 ----- 0.396 0.881 0.286 RESID 75 (N): -3.096 -0.080 ----- -0.305 -1.702 0.058 RESID 76 (Q): -2.901 -0.033 ----- 0.059 -1.270 -0.262 RESID 77 (P): ----- 0.146 ----- -0.861 0.123 ----- RESID 78 (P): ----- -0.022 ----- -0.168 0.214 ----- RESID 79 (E): 1.071 0.006 ----- -0.773 0.090 0.108 RESID 80 (E): -2.851 0.016 ----- 0.297 -0.462 0.850 RESID 81 (I): -2.231 0.201 ----- -1.079 -1.099 -0.422 RESID 82 (V): 3.304 -0.522 ----- 0.957 0.585 -1.013 RESID 83 (A): -4.933 0.311 ----- -1.008 -0.327 0.512 RESID 84 (I): -0.016 0.139 ----- -0.436 0.056 -0.418 RESID 85 (I): 0.331 0.135 ----- 0.269 0.101 -1.201 RESID 86 (T): -1.642 0.327 ----- -0.162 -0.218 0.874 RESID 87 (S): 3.390 0.019 ----- 1.122 -0.293 0.191 RESID 88 (M): 1.381 0.019 ----- 1.072 0.661 -0.267 RESID 89 (G): 1.565 ----- ----- 0.123 ----- 0.364 RESID 90 (F): -2.537 -0.155 ----- 1.496 -0.772 -0.899 RESID 91 (Q): 0.544 -0.322 ----- 1.140 -1.659 0.256 RESID 92 (R): -3.390 -0.476 ----- 0.258 -0.338 0.219 RESID 93 (N): -2.671 -0.097 ----- 0.441 -0.537 0.561 RESID 94 (Q): 1.149 -0.183 ----- -0.514 0.675 -1.467 RESID 95 (A): -1.995 -0.259 ----- 0.534 1.104 -0.404 RESID 96 (I): -4.026 -0.103 ----- -0.529 -0.046 0.046 RESID 97 (Q): -0.612 -0.081 ----- -0.383 -0.239 -0.185 RESID 98 (A): -1.417 -0.925 ----- -0.684 1.670 0.111 RESID 99 (L): -0.488 -0.318 ----- 0.269 -0.736 -0.369 RESID 100 (R): 0.713 0.227 ----- -0.146 0.144 -0.133 RESID 101 (A): -0.195 -0.034 ----- -0.326 0.030 0.064 RESID 102 (T): -3.812 0.253 ----- -1.615 1.456 -0.668 RESID 103 (N): -1.327 -0.015 ----- 0.304 -0.323 -0.048 RESID 104 (N): -2.543 -0.231 ----- 0.003 -0.811 0.239 RESID 105 (N): -0.088 -0.079 ----- 0.697 1.009 -0.467 RESID 106 (L): 0.535 -0.233 ----- 0.019 -0.082 0.371 RESID 107 (E): -0.724 -0.052 ----- 1.090 -0.035 0.068 RESID 108 (R): -2.001 0.117 ----- -0.149 0.396 -0.490 RESID 109 (A): 3.703 -0.209 ----- 0.211 -0.582 0.762 RESID 110 (L): -0.333 -0.020 ----- -0.089 -0.484 0.055 RESID 111 (D): -1.401 0.134 ----- -0.611 0.059 -0.982 RESID 112 (W): 1.992 -0.256 ----- 1.316 -0.327 0.180 RESID 113 (I): 2.998 -0.033 ----- 1.117 0.666 -0.123 RESID 114 (F): -2.064 0.191 ----- -0.713 -0.723 -0.497 RESID 115 (S): 0.039 0.186 ----- -0.788 1.002 0.383 RESID 116 (H): 0.593 -0.444 ----- 1.121 -1.968 -0.178 RESID 117 (P): ----- 0.395 ----- -1.152 -0.239 ----- RESID 118 (E): 6.375 -0.061 ----- -0.250 -0.590 0.658 RESID 119 (F): -0.907 -0.140 ----- 0.031 0.395 0.077 RESID 120 (E): 6.132 0.297 ----- -1.293 1.870 -0.188 RESID 121 (E): 3.276 -0.226 ----- 1.249 -0.373 0.015 RESID 122 (D): 2.093 0.195 ----- -0.276 -0.107 0.170 RESID 123 (S): -1.655 -0.124 ----- 0.217 -0.024 -0.131 RESID 124 (D): -1.014 -0.245 ----- 0.654 -1.183 0.310 RESID 125 (F): -0.434 -0.209 ----- 0.110 0.231 -0.527 DATA CS_STAT_INFO N RMS: 2.663 ppm Count: 117 Average Difference: 0.458 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 129 Average Difference: 0.054 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 124 Average Difference: -0.150 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 114 Average Difference: -0.103 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 117 Average Difference: 0.046 +/- 0.563 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 122.900 -5.634 RESID 2 (I): HA 3.919 3.919 4.411 -0.492 RESID 2 (I): CA 60.653 60.653 61.523 -0.870 RESID 2 (I): CB 41.029 41.029 38.473 2.556 RESID 2 (I): H 7.746 7.746 7.950 -0.204 RESID 3 (D): N 125.895 125.895 130.207 -4.312 RESID 3 (D): HA 4.606 4.606 4.490 0.116 RESID 3 (D): CA 54.349 54.349 55.346 -0.997 RESID 3 (D): CB 41.214 41.214 39.673 1.541 RESID 3 (D): H 8.328 8.328 8.985 -0.657 RESID 4 (E): N 128.620 128.620 123.366 5.254 RESID 4 (E): HA 3.948 3.948 3.977 -0.029 RESID 4 (E): CA 58.981 58.981 58.806 0.175 RESID 4 (E): CB 29.631 29.631 29.820 -0.189 RESID 4 (E): H 8.991 8.991 8.389 0.602 RESID 5 (S): N 115.342 115.342 116.191 -0.849 RESID 5 (S): HA 4.254 4.254 4.136 0.118 RESID 5 (S): CA 61.961 61.961 61.435 0.526 RESID 5 (S): CB 62.222 62.222 62.759 -0.537 RESID 5 (S): H 8.634 8.634 8.633 0.001 RESID 6 (S): N 119.418 119.418 118.228 1.190 RESID 6 (S): HA 4.354 4.354 4.161 0.193 RESID 6 (S): CA 61.729 61.729 62.071 -0.342 RESID 6 (S): CB 63.366 63.366 63.132 0.234 RESID 6 (S): H 7.670 7.670 7.726 -0.056 RESID 7 (V): N 120.774 120.774 122.546 -1.772 RESID 7 (V): HA 3.234 3.234 3.780 -0.546 RESID 7 (V): CA 67.151 67.151 65.296 1.855 RESID 7 (V): CB 31.792 31.792 31.855 -0.063 RESID 7 (V): H 7.286 7.286 7.519 -0.233 RESID 8 (M): N 116.159 116.159 118.437 -2.278 RESID 8 (M): HA 4.356 4.356 4.002 0.354 RESID 8 (M): CA 57.482 57.482 59.477 -1.995 RESID 8 (M): CB 31.341 31.341 32.003 -0.662 RESID 8 (M): H 8.244 8.244 8.293 -0.049 RESID 9 (Q): N 119.708 119.708 119.411 0.297 RESID 9 (Q): HA 4.101 4.101 4.240 -0.139 RESID 9 (Q): CA 59.331 59.331 58.758 0.573 RESID 9 (Q): CB 28.880 28.880 28.416 0.464 RESID 9 (Q): H 7.855 7.855 7.744 0.111 RESID 10 (L): N 118.986 118.986 119.372 -0.386 RESID 10 (L): HA 4.463 4.463 3.984 0.479 RESID 10 (L): CA 57.438 57.438 57.276 0.162 RESID 10 (L): CB 42.943 42.943 41.401 1.542 RESID 10 (L): H 7.432 7.432 7.693 -0.261 RESID 11 (A): N 125.146 125.146 121.730 3.416 RESID 11 (A): HA 4.411 4.411 4.313 0.098 RESID 11 (A): CA 55.259 55.259 54.418 0.841 RESID 11 (A): CB 17.734 17.734 18.619 -0.885 RESID 11 (A): H 8.797 8.797 8.335 0.462 RESID 12 (E): N 119.871 119.871 119.929 -0.058 RESID 12 (E): HA 4.117 4.117 4.114 0.003 RESID 12 (E): CA 58.473 58.473 58.933 -0.460 RESID 12 (E): CB 29.531 29.531 29.704 -0.173 RESID 12 (E): H 8.178 8.178 8.505 -0.327 RESID 13 (M): N 116.292 116.292 113.993 2.299 RESID 13 (M): HA 4.296 4.296 4.597 -0.301 RESID 13 (M): CA 56.797 56.797 54.424 2.373 RESID 13 (M): CB 33.221 33.221 32.803 0.417 RESID 13 (M): H 7.619 7.619 7.505 0.114 RESID 14 (G): N 104.580 104.580 108.089 -3.509 RESID 14 (G): CA 44.860 44.860 45.340 -0.480 RESID 14 (G): H 7.873 7.873 7.683 0.190 RESID 15 (F): N 118.802 118.802 114.406 4.396 RESID 15 (F): HA 5.017 5.017 5.228 -0.211 RESID 15 (F): CA 56.352 56.352 54.537 1.815 RESID 15 (F): CB 39.395 39.395 39.687 -0.292 RESID 15 (F): H 6.623 6.623 7.359 -0.736 RESID 16 (P): HA 4.530 4.530 4.475 0.055 RESID 16 (P): CA 63.064 63.064 62.957 0.107 RESID 16 (P): CB 32.293 32.293 30.779 1.514 RESID 17 (L): N 128.389 128.389 126.817 1.572 RESID 17 (L): HA 3.945 3.945 4.276 -0.331 RESID 17 (L): CA 59.601 59.601 52.961 6.640 RESID 17 (L): CB 42.248 42.248 38.926 3.322 RESID 17 (L): H 9.041 9.041 8.038 1.003 RESID 18 (E): N 114.837 114.837 124.191 -9.354 RESID 18 (E): HA 4.067 4.067 3.810 0.257 RESID 18 (E): CA 59.139 59.139 59.588 -0.449 RESID 18 (E): CB 28.874 28.874 29.695 -0.821 RESID 18 (E): H 9.267 9.267 8.398 0.869 RESID 19 (A): N 119.137 119.137 121.594 -2.457 RESID 19 (A): HA 3.918 3.918 4.248 -0.330 RESID 19 (A): CA 54.872 54.872 55.058 -0.186 RESID 19 (A): CB 17.972 17.972 18.281 -0.309 RESID 19 (A): H 6.838 6.838 8.525 -1.687 RESID 20 (C): N 116.877 116.877 117.554 -0.677 RESID 20 (C): HA 3.891 3.891 4.220 -0.329 RESID 20 (C): CA 63.356 63.356 62.603 0.753 RESID 20 (C): CB 28.018 28.018 27.607 0.411 RESID 20 (C): H 7.610 7.610 8.330 -0.720 RESID 21 (R): N 117.434 117.434 120.757 -3.323 RESID 21 (R): HA 3.696 3.696 3.952 -0.256 RESID 21 (R): CA 60.192 60.192 59.929 0.263 RESID 21 (R): CB 30.175 30.175 29.918 0.257 RESID 21 (R): H 7.965 7.965 7.757 0.208 RESID 22 (K): N 117.667 117.667 118.585 -0.918 RESID 22 (K): HA 3.412 3.412 4.208 -0.796 RESID 22 (K): CA 60.181 60.181 59.093 1.088 RESID 22 (K): CB 32.085 32.085 32.369 -0.284 RESID 22 (K): H 7.392 7.392 8.429 -1.037 RESID 23 (A): N 120.670 120.670 123.577 -2.907 RESID 23 (A): HA 3.015 3.015 4.404 -1.389 RESID 23 (A): CA 54.845 54.845 55.142 -0.297 RESID 23 (A): CB 19.900 19.900 18.463 1.437 RESID 23 (A): H 8.043 8.043 7.805 0.238 RESID 24 (V): N 117.629 117.629 120.371 -2.742 RESID 24 (V): HA 3.510 3.510 3.630 -0.120 RESID 24 (V): CA 65.665 65.665 66.979 -1.314 RESID 24 (V): CB 32.009 32.009 31.711 0.298 RESID 24 (V): H 7.381 7.381 8.924 -1.543 RESID 25 (Y): N 120.392 120.392 121.157 -0.765 RESID 25 (Y): HA 3.860 3.860 4.177 -0.317 RESID 25 (Y): CA 62.098 62.098 61.118 0.980 RESID 25 (Y): CB 38.735 38.735 38.565 0.170 RESID 25 (Y): H 8.029 8.029 7.954 0.075 RESID 26 (F): N 116.460 116.460 120.110 -3.650 RESID 26 (F): HA 4.181 4.181 4.097 0.084 RESID 26 (F): CA 60.345 60.345 60.628 -0.283 RESID 26 (F): CB 37.917 37.917 39.282 -1.365 RESID 26 (F): H 9.102 9.102 7.995 1.107 RESID 27 (T): N 106.212 106.212 110.155 -3.943 RESID 27 (T): HA 4.477 4.477 3.865 0.612 RESID 27 (T): CA 61.195 61.195 62.388 -1.192 RESID 27 (T): CB 69.061 69.061 68.913 0.148 RESID 27 (T): H 7.050 7.050 8.184 -1.133 RESID 28 (G): N 107.275 107.275 110.112 -2.837 RESID 28 (G): CA 46.575 46.575 44.671 1.904 RESID 28 (G): H 7.278 7.278 7.291 -0.013 RESID 29 (N): N 118.189 118.189 114.727 3.462 RESID 29 (N): HA 4.342 4.342 4.316 0.026 RESID 29 (N): CA 53.614 53.614 54.089 -0.475 RESID 29 (N): CB 37.302 37.302 36.397 0.905 RESID 29 (N): H 8.704 8.704 8.485 0.219 RESID 30 (M): N 119.241 119.241 117.583 1.658 RESID 30 (M): HA 4.791 4.791 4.429 0.362 RESID 30 (M): CA 53.943 53.943 55.353 -1.410 RESID 30 (M): CB 33.263 33.263 33.105 0.158 RESID 30 (M): H 8.921 8.921 7.772 1.149 RESID 31 (G): N 109.623 109.623 104.499 5.124 RESID 31 (G): CA 44.151 44.151 44.383 -0.232 RESID 31 (G): H 8.349 8.349 7.716 0.633 RESID 32 (A): N 121.096 121.096 124.704 -3.608 RESID 32 (A): HA 3.980 3.980 4.111 -0.131 RESID 32 (A): CA 55.192 55.192 54.630 0.562 RESID 32 (A): CB 19.058 19.058 18.961 0.097 RESID 32 (A): H 8.899 8.899 8.699 0.200 RESID 33 (E): N 119.428 119.428 118.723 0.705 RESID 33 (E): HA 4.095 4.095 4.095 0.000 RESID 33 (E): CA 60.864 60.864 59.412 1.452 RESID 33 (E): CB 28.661 28.661 28.616 0.045 RESID 33 (E): H 8.705 8.705 8.809 -0.104 RESID 34 (V): N 117.216 117.216 119.461 -2.245 RESID 34 (V): HA 4.062 4.062 3.842 0.220 RESID 34 (V): CA 65.178 65.178 66.226 -1.048 RESID 34 (V): CB 31.684 31.684 31.382 0.302 RESID 34 (V): H 8.178 8.178 7.706 0.472 RESID 35 (A): N 123.635 123.635 122.383 1.252 RESID 35 (A): HA 4.289 4.289 4.319 -0.030 RESID 35 (A): CA 54.787 54.787 54.770 0.017 RESID 35 (A): CB 19.794 19.794 18.287 1.507 RESID 35 (A): H 7.178 7.178 7.778 -0.600 RESID 36 (F): N 120.976 120.976 120.461 0.515 RESID 36 (F): HA 4.079 4.079 4.055 0.024 RESID 36 (F): CA 61.339 61.339 61.609 -0.270 RESID 36 (F): CB 38.952 38.952 39.224 -0.272 RESID 36 (F): H 8.832 8.832 8.829 0.003 RESID 37 (N): N 114.823 114.823 117.635 -2.812 RESID 37 (N): HA 4.318 4.318 4.271 0.047 RESID 37 (N): CA 56.379 56.379 56.018 0.361 RESID 37 (N): CB 38.288 38.288 38.389 -0.101 RESID 37 (N): H 7.591 7.591 8.225 -0.634 RESID 38 (W): N 119.984 119.984 121.106 -1.122 RESID 38 (W): HA 4.191 4.191 4.385 -0.194 RESID 38 (W): CA 62.279 62.279 59.929 2.350 RESID 38 (W): CB 30.545 30.545 29.774 0.771 RESID 38 (W): H 7.630 7.630 8.006 -0.376 RESID 39 (I): N 121.183 121.183 120.839 0.344 RESID 39 (I): HA 3.647 3.647 3.713 -0.066 RESID 39 (I): CA 65.651 65.651 62.977 2.674 RESID 39 (I): CB 36.375 36.375 38.005 -1.630 RESID 39 (I): H 8.017 8.017 7.988 0.029 RESID 40 (I): N 115.084 115.084 117.556 -2.472 RESID 40 (I): HA 3.665 3.665 3.755 -0.090 RESID 40 (I): CA 63.224 63.224 63.984 -0.760 RESID 40 (I): CB 36.681 36.681 37.093 -0.412 RESID 40 (I): H 7.474 7.474 7.503 -0.029 RESID 41 (V): N 116.045 116.045 119.365 -3.320 RESID 41 (V): HA 3.661 3.661 3.544 0.117 RESID 41 (V): CA 64.452 64.452 65.723 -1.271 RESID 41 (V): CB 32.156 32.156 31.759 0.397 RESID 41 (V): H 7.054 7.054 7.333 -0.279 RESID 42 (H): N 115.595 115.595 117.862 -2.267 RESID 42 (H): HA 4.098 4.098 4.340 -0.242 RESID 42 (H): CA 57.365 57.365 56.931 0.434 RESID 42 (H): CB 28.251 28.251 29.103 -0.852 RESID 42 (H): H 7.353 7.353 7.932 -0.579 RESID 43 (M): N 117.495 117.495 117.876 -0.381 RESID 43 (M): HA 2.064 2.064 4.336 -2.272 RESID 43 (M): CA 57.980 57.980 58.211 -0.231 RESID 43 (M): CB 32.258 32.258 31.660 0.598 RESID 43 (M): H 7.373 7.373 7.691 -0.318 RESID 44 (E): N 116.844 116.844 117.080 -0.236 RESID 44 (E): HA 4.346 4.346 3.985 0.361 RESID 44 (E): CA 55.838 55.838 58.004 -2.166 RESID 44 (E): CB 29.351 29.351 29.220 0.131 RESID 44 (E): H 8.102 8.102 7.776 0.326 RESID 45 (E): N 121.925 121.925 119.815 2.110 RESID 45 (E): HA 4.426 4.426 4.818 -0.392 RESID 45 (E): CA 55.141 55.141 52.978 2.163 RESID 45 (E): CB 28.513 28.513 29.264 -0.751 RESID 45 (E): H 7.853 7.853 7.620 0.233 RESID 46 (P): HA 4.440 4.440 4.263 0.177 RESID 46 (P): CA 65.070 65.070 65.885 -0.815 RESID 46 (P): CB 31.850 31.850 31.912 -0.062 RESID 47 (D): N 115.051 115.051 115.271 -0.220 RESID 47 (D): HA 4.686 4.686 4.620 0.066 RESID 47 (D): CA 52.841 52.841 53.186 -0.345 RESID 47 (D): CB 39.711 39.711 40.090 -0.379 RESID 47 (D): H 8.437 8.437 8.456 -0.019 RESID 48 (F): N 122.693 122.693 120.315 2.378 RESID 48 (F): HA 4.522 4.522 4.389 0.133 RESID 48 (F): CA 60.887 60.887 58.802 2.085 RESID 48 (F): CB 40.495 40.495 40.120 0.375 RESID 48 (F): H 7.695 7.695 7.639 0.056 RESID 49 (A): N 117.185 117.185 120.578 -3.393 RESID 49 (A): HA 4.099 4.099 4.629 -0.530 RESID 49 (A): CA 51.211 51.211 50.428 0.783 RESID 49 (A): CB 19.067 19.067 19.401 -0.334 RESID 49 (A): H 8.643 8.643 7.347 1.296 RESID 50 (E): N 119.707 119.707 125.001 -5.294 RESID 50 (E): HA 4.412 4.412 4.179 0.233 RESID 50 (E): CA 54.755 54.755 55.982 -1.227 RESID 50 (E): CB 29.274 29.274 28.916 0.358 RESID 50 (E): H 7.412 7.412 8.689 -1.277 RESID 51 (P): HA 4.315 4.315 4.597 -0.282 RESID 51 (P): CA 62.863 62.863 63.051 -0.188 RESID 51 (P): CB 32.408 32.408 30.872 1.536 RESID 52 (L): N 123.507 123.507 120.141 3.366 RESID 52 (L): HA 4.210 4.210 4.461 -0.251 RESID 52 (L): CA 55.217 55.217 54.644 0.573 RESID 52 (L): CB 42.918 42.918 42.050 0.868 RESID 52 (L): H 8.475 8.475 7.997 0.478 RESID 53 (T): N 119.005 119.005 114.502 4.503 RESID 53 (T): HA 4.292 4.292 4.466 -0.174 RESID 53 (T): CA 61.478 61.478 61.611 -0.133 RESID 53 (T): CB 69.752 69.752 70.668 -0.916 RESID 53 (T): H 8.371 8.371 7.526 0.845 RESID 54 (M): N 124.439 124.439 126.532 -2.093 RESID 54 (M): HA 4.651 4.651 4.882 -0.231 RESID 54 (M): CA 53.235 53.235 52.807 0.428 RESID 54 (M): CB 32.605 32.605 33.553 -0.948 RESID 54 (M): H 8.264 8.264 8.405 -0.141 RESID 55 (P): HA 4.368 4.368 4.621 -0.253 RESID 55 (P): CA 63.668 63.668 62.594 1.074 RESID 55 (P): CB 32.038 32.038 32.274 -0.236 RESID 56 (G): N 109.663 109.663 112.628 -2.965 RESID 56 (G): CA 45.314 45.314 44.691 0.622 RESID 56 (G): H 8.461 8.461 8.629 -0.168 RESID 57 (Y): N 120.317 120.317 121.268 -0.951 RESID 57 (Y): HA 4.528 4.528 4.549 -0.021 RESID 57 (Y): CA 58.132 58.132 57.591 0.541 RESID 57 (Y): CB 38.958 38.958 38.748 0.210 RESID 57 (Y): H 8.033 8.033 7.730 0.303 RESID 58 (G): N 111.694 111.694 113.190 -1.496 RESID 58 (G): CA 45.489 45.489 44.193 1.296 RESID 58 (G): H 8.423 8.423 8.315 0.108 RESID 59 (G): N 108.403 108.403 108.986 -0.583 RESID 59 (G): CA 45.210 45.210 44.908 0.302 RESID 59 (G): H 7.871 7.871 8.261 -0.390 RESID 60 (A): N 123.835 123.835 123.875 -0.040 RESID 60 (A): HA 4.294 4.294 3.815 0.479 RESID 60 (A): CA 52.710 52.710 54.023 -1.313 RESID 60 (A): CB 19.353 19.353 17.427 1.926 RESID 60 (A): H 8.207 8.207 8.436 -0.229 RESID 61 (A): N 123.032 123.032 121.781 1.251 RESID 61 (A): HA 4.316 4.316 4.495 -0.179 RESID 61 (A): CA 52.751 52.751 52.277 0.474 RESID 61 (A): CB 19.096 19.096 20.415 -1.319 RESID 61 (A): H 8.331 8.331 8.228 0.103 RESID 62 (S): N 114.625 114.625 114.071 0.554 RESID 62 (S): HA 4.406 4.406 4.031 0.375 RESID 62 (S): CA 58.283 58.283 58.112 0.171 RESID 62 (S): CB 63.858 63.858 62.172 1.686 RESID 62 (S): H 8.158 8.158 8.379 -0.221 RESID 63 (A): N 125.890 125.890 123.520 2.370 RESID 63 (A): HA 4.314 4.314 5.262 -0.948 RESID 63 (A): CA 52.926 52.926 50.989 1.937 RESID 63 (A): CB 19.216 19.216 18.867 0.349 RESID 63 (A): H 8.294 8.294 8.154 0.140 RESID 64 (G): N 107.980 107.980 109.427 -1.447 RESID 64 (G): CA 45.324 45.324 45.703 -0.379 RESID 64 (G): H 8.321 8.321 8.596 -0.275 RESID 65 (A): N 123.524 123.524 121.049 2.475 RESID 65 (A): HA 4.330 4.330 4.403 -0.073 RESID 65 (A): CA 52.589 52.589 52.389 0.200 RESID 65 (A): CB 19.438 19.438 19.433 0.005 RESID 65 (A): H 8.088 8.088 8.083 0.005 RESID 66 (S): N 115.072 115.072 115.104 -0.032 RESID 66 (S): HA 4.442 4.442 4.797 -0.355 RESID 66 (S): CA 58.334 58.334 57.350 0.984 RESID 66 (S): CB 63.804 63.804 65.010 -1.206 RESID 66 (S): H 8.297 8.297 8.203 0.094 RESID 67 (V): N 121.228 121.228 118.457 2.771 RESID 67 (V): HA 4.075 4.075 4.280 -0.205 RESID 67 (V): CA 62.417 62.417 61.176 1.241 RESID 67 (V): CB 32.611 32.611 32.323 0.288 RESID 67 (V): H 8.007 8.007 8.383 -0.376 RESID 68 (F): N 123.068 123.068 126.809 -3.741 RESID 68 (F): HA 4.618 4.618 4.016 0.602 RESID 68 (F): CA 57.981 57.981 59.031 -1.050 RESID 68 (F): CB 39.618 39.618 37.891 1.727 RESID 68 (F): H 8.255 8.255 8.926 -0.671 RESID 69 (G): N 110.709 110.709 108.034 2.675 RESID 69 (G): CA 45.339 45.339 44.683 0.656 RESID 69 (G): H 8.234 8.234 7.601 0.633 RESID 70 (A): N 123.857 123.857 123.235 0.622 RESID 70 (A): HA 4.348 4.348 4.643 -0.295 RESID 70 (A): CA 52.626 52.626 51.256 1.370 RESID 70 (A): CB 19.386 19.386 19.256 0.130 RESID 70 (A): H 8.140 8.140 8.287 -0.147 RESID 71 (S): N 115.019 115.019 116.109 -1.090 RESID 71 (S): HA 4.441 4.441 4.314 0.127 RESID 71 (S): CA 58.592 58.592 59.695 -1.103 RESID 71 (S): CB 63.975 63.975 62.889 1.085 RESID 71 (S): H 8.379 8.379 8.220 0.159 RESID 72 (G): N 110.640 110.640 114.725 -4.085 RESID 72 (G): CA 45.546 45.546 45.091 0.455 RESID 72 (G): H 8.395 8.395 8.855 -0.460 RESID 73 (L): N 121.191 121.191 121.798 -0.607 RESID 73 (L): HA 4.319 4.319 4.533 -0.214 RESID 73 (L): CA 55.292 55.292 54.556 0.736 RESID 73 (L): CB 42.355 42.355 39.516 2.839 RESID 73 (L): H 8.088 8.088 7.995 0.093 RESID 74 (D): N 120.099 120.099 120.147 -0.048 RESID 74 (D): HA 4.549 4.549 4.647 -0.098 RESID 74 (D): CA 54.451 54.451 54.108 0.342 RESID 74 (D): CB 41.071 41.071 43.600 -2.529 RESID 74 (D): H 8.312 8.312 7.846 0.466 RESID 75 (N): N 118.544 118.544 119.330 -0.786 RESID 75 (N): HA 4.627 4.627 4.683 -0.056 RESID 75 (N): CA 53.043 53.043 52.827 0.216 RESID 75 (N): CB 38.723 38.723 38.803 -0.080 RESID 75 (N): H 8.254 8.254 8.432 -0.178 RESID 76 (Q): N 121.475 121.475 121.838 -0.363 RESID 76 (Q): HA 4.527 4.527 4.324 0.203 RESID 76 (Q): CA 53.613 53.613 54.669 -1.056 RESID 76 (Q): CB 28.697 28.697 29.543 -0.846 RESID 76 (Q): H 8.228 8.228 7.912 0.316 RESID 77 (P): HA 4.566 4.566 4.401 0.165 RESID 77 (P): CA 61.219 61.219 62.174 -0.955 RESID 77 (P): CB 31.453 31.453 31.084 0.369 RESID 78 (P): HA 4.449 4.449 4.435 0.014 RESID 78 (P): CA 62.743 62.743 63.033 -0.290 RESID 78 (P): CB 32.168 32.168 31.945 0.223 RESID 79 (E): N 127.716 127.716 127.103 0.613 RESID 79 (E): HA 3.843 3.843 3.816 0.027 RESID 79 (E): CA 59.074 59.074 59.947 -0.873 RESID 79 (E): CB 28.921 28.921 28.838 0.083 RESID 79 (E): H 9.073 9.073 8.934 0.139 RESID 80 (E): N 117.579 117.579 120.197 -2.618 RESID 80 (E): HA 4.120 4.120 4.086 0.034 RESID 80 (E): CA 59.468 59.468 59.216 0.252 RESID 80 (E): CB 28.680 28.680 29.114 -0.434 RESID 80 (E): H 9.604 9.604 8.797 0.807 RESID 81 (I): N 117.488 117.488 119.589 -2.101 RESID 81 (I): HA 4.068 4.068 3.870 0.198 RESID 81 (I): CA 63.261 63.261 64.303 -1.042 RESID 81 (I): CB 37.248 37.248 38.400 -1.152 RESID 81 (I): H 7.172 7.172 7.566 -0.394 RESID 82 (V): N 121.739 121.739 118.712 3.027 RESID 82 (V): HA 3.143 3.143 3.639 -0.496 RESID 82 (V): CA 67.507 67.507 66.588 0.920 RESID 82 (V): CB 31.816 31.816 31.243 0.573 RESID 82 (V): H 7.591 7.591 8.635 -1.044 RESID 83 (A): N 118.311 118.311 123.021 -4.710 RESID 83 (A): HA 4.341 4.341 4.007 0.334 RESID 83 (A): CA 54.186 54.186 55.163 -0.977 RESID 83 (A): CB 18.026 18.026 18.218 -0.192 RESID 83 (A): H 8.260 8.260 7.934 0.326 RESID 84 (I): N 119.780 119.780 119.297 0.483 RESID 84 (I): HA 3.737 3.737 3.597 0.140 RESID 84 (I): CA 65.095 65.095 65.410 -0.315 RESID 84 (I): CB 38.070 38.070 38.020 0.050 RESID 84 (I): H 7.298 7.298 7.623 -0.325 RESID 85 (I): N 119.424 119.424 119.074 0.350 RESID 85 (I): HA 3.884 3.884 3.756 0.128 RESID 85 (I): CA 66.207 66.207 65.861 0.346 RESID 85 (I): CB 38.043 38.043 37.986 0.056 RESID 85 (I): H 7.426 7.426 8.509 -1.083 RESID 86 (T): N 112.538 112.538 114.532 -1.994 RESID 86 (T): HA 4.669 4.669 4.240 0.429 RESID 86 (T): CA 64.995 64.995 65.338 -0.342 RESID 86 (T): CB 68.293 68.293 68.443 -0.150 RESID 86 (T): H 9.097 9.097 8.233 0.864 RESID 87 (S): N 120.681 120.681 115.696 4.985 RESID 87 (S): HA 4.397 4.397 4.310 0.087 RESID 87 (S): CA 61.715 61.715 60.392 1.323 RESID 87 (S): CB 62.804 62.804 63.170 -0.366 RESID 87 (S): H 8.250 8.250 7.975 0.275 RESID 88 (M): N 119.753 119.753 118.522 1.231 RESID 88 (M): HA 4.399 4.399 4.351 0.048 RESID 88 (M): CA 56.596 56.596 55.806 0.790 RESID 88 (M): CB 33.330 33.330 32.949 0.381 RESID 88 (M): H 7.550 7.550 7.414 0.136 RESID 89 (G): N 105.282 105.282 104.350 0.932 RESID 89 (G): CA 44.767 44.767 44.500 0.267 RESID 89 (G): H 7.866 7.866 7.333 0.533 RESID 90 (F): N 118.182 118.182 119.135 -0.953 RESID 90 (F): HA 4.721 4.721 4.944 -0.223 RESID 90 (F): CA 57.670 57.670 56.145 1.525 RESID 90 (F): CB 39.706 39.706 41.438 -1.732 RESID 90 (F): H 6.675 6.675 7.538 -0.863 RESID 91 (Q): N 118.581 118.581 118.416 0.165 RESID 91 (Q): HA 4.356 4.356 4.712 -0.356 RESID 91 (Q): CA 55.485 55.485 54.218 1.267 RESID 91 (Q): CB 29.969 29.969 31.757 -1.788 RESID 91 (Q): H 8.854 8.854 8.464 0.390 RESID 92 (R): N 124.037 124.037 128.172 -4.135 RESID 92 (R): HA 3.624 3.624 4.080 -0.456 RESID 92 (R): CA 60.847 60.847 60.654 0.193 RESID 92 (R): CB 29.579 29.579 29.894 -0.315 RESID 92 (R): H 9.124 9.124 8.925 0.199 RESID 93 (N): N 115.060 115.060 117.482 -2.422 RESID 93 (N): HA 4.395 4.395 4.379 0.016 RESID 93 (N): CA 56.562 56.562 56.610 -0.048 RESID 93 (N): CB 37.059 37.059 37.869 -0.810 RESID 93 (N): H 9.117 9.117 8.726 0.391 RESID 94 (Q): N 119.980 119.980 119.387 0.593 RESID 94 (Q): HA 3.933 3.933 4.099 -0.166 RESID 94 (Q): CA 58.775 58.775 59.056 -0.281 RESID 94 (Q): CB 29.075 29.075 28.492 0.583 RESID 94 (Q): H 7.033 7.033 8.436 -1.403 RESID 95 (A): N 120.823 120.823 123.031 -2.208 RESID 95 (A): HA 3.761 3.761 3.998 -0.237 RESID 95 (A): CA 55.680 55.680 55.171 0.509 RESID 95 (A): CB 19.601 19.601 18.499 1.102 RESID 95 (A): H 7.996 7.996 8.442 -0.446 RESID 96 (I): N 116.250 116.250 120.155 -3.905 RESID 96 (I): HA 3.420 3.420 3.489 -0.069 RESID 96 (I): CA 65.611 65.611 66.108 -0.497 RESID 96 (I): CB 37.869 37.869 37.884 -0.015 RESID 96 (I): H 8.408 8.408 8.386 0.022 RESID 97 (Q): N 118.601 118.601 119.161 -0.560 RESID 97 (Q): HA 3.734 3.734 3.702 0.032 RESID 97 (Q): CA 59.011 59.011 59.240 -0.229 RESID 97 (Q): CB 28.425 28.425 28.527 -0.102 RESID 97 (Q): H 7.767 7.767 8.140 -0.373 RESID 98 (A): N 121.375 121.375 122.618 -1.243 RESID 98 (A): HA 2.748 2.748 3.079 -0.331 RESID 98 (A): CA 54.408 54.408 54.847 -0.439 RESID 98 (A): CB 20.084 20.084 18.347 1.737 RESID 98 (A): H 7.905 7.905 7.852 0.053 RESID 99 (L): N 118.409 118.409 118.980 -0.571 RESID 99 (L): HA 3.717 3.717 3.984 -0.267 RESID 99 (L): CA 57.529 57.529 57.258 0.271 RESID 99 (L): CB 40.714 40.714 41.358 -0.644 RESID 99 (L): H 7.938 7.938 8.276 -0.338 RESID 100 (R): N 119.771 119.771 119.001 0.770 RESID 100 (R): HA 4.107 4.107 3.769 0.338 RESID 100 (R): CA 59.182 59.182 59.456 -0.274 RESID 100 (R): CB 30.021 30.021 29.797 0.225 RESID 100 (R): H 8.248 8.248 8.291 -0.043 RESID 101 (A): N 119.288 119.288 119.421 -0.133 RESID 101 (A): HA 3.983 3.983 4.097 -0.114 RESID 101 (A): CA 53.663 53.663 54.259 -0.596 RESID 101 (A): CB 17.946 17.946 18.142 -0.196 RESID 101 (A): H 7.324 7.324 7.195 0.129 RESID 102 (T): N 105.233 105.233 108.743 -3.510 RESID 102 (T): HA 4.429 4.429 4.204 0.225 RESID 102 (T): CA 60.535 60.535 62.872 -2.337 RESID 102 (T): CB 71.036 71.036 69.420 1.616 RESID 102 (T): H 7.113 7.113 7.928 -0.815 RESID 103 (N): N 119.293 119.293 118.028 1.265 RESID 103 (N): HA 4.343 4.343 4.339 0.004 RESID 103 (N): CA 54.462 54.462 54.383 0.079 RESID 103 (N): CB 36.960 36.960 36.804 0.156 RESID 103 (N): H 7.701 7.701 7.876 -0.175 RESID 104 (N): N 108.274 108.274 110.463 -2.189 RESID 104 (N): HA 3.956 3.956 4.187 -0.231 RESID 104 (N): CA 54.757 54.757 54.671 0.086 RESID 104 (N): CB 36.151 36.151 36.981 -0.830 RESID 104 (N): H 9.048 9.048 8.829 0.219 RESID 105 (N): N 118.458 118.458 118.215 0.243 RESID 105 (N): HA 4.728 4.728 4.834 -0.106 RESID 105 (N): CA 53.081 53.081 52.213 0.868 RESID 105 (N): CB 40.405 40.405 39.469 0.936 RESID 105 (N): H 7.061 7.061 7.596 -0.535 RESID 106 (L): N 128.727 128.727 128.389 0.338 RESID 106 (L): HA 3.732 3.732 3.977 -0.245 RESID 106 (L): CA 59.307 59.307 59.160 0.147 RESID 106 (L): CB 42.071 42.071 42.230 -0.159 RESID 106 (L): H 8.718 8.718 8.598 0.120 RESID 107 (E): N 117.325 117.325 117.925 -0.600 RESID 107 (E): HA 3.890 3.890 3.924 -0.034 RESID 107 (E): CA 60.871 60.871 59.609 1.262 RESID 107 (E): CB 28.881 28.881 29.006 -0.125 RESID 107 (E): H 8.390 8.390 8.293 0.097 RESID 108 (R): N 117.912 117.912 119.950 -2.038 RESID 108 (R): HA 4.265 4.265 4.138 0.127 RESID 108 (R): CA 58.748 58.748 58.914 -0.166 RESID 108 (R): CB 30.650 30.650 30.207 0.442 RESID 108 (R): H 8.410 8.410 8.856 -0.446 RESID 109 (A): N 127.124 127.124 123.335 3.789 RESID 109 (A): HA 3.900 3.900 4.095 -0.195 RESID 109 (A): CA 55.518 55.518 55.330 0.188 RESID 109 (A): CB 17.772 17.772 18.339 -0.567 RESID 109 (A): H 9.083 9.083 8.211 0.872 RESID 110 (L): N 118.715 118.715 118.775 -0.060 RESID 110 (L): HA 3.777 3.777 3.852 -0.075 RESID 110 (L): CA 57.997 57.997 58.079 -0.082 RESID 110 (L): CB 40.963 40.963 41.395 -0.432 RESID 110 (L): H 8.215 8.215 8.130 0.085 RESID 111 (D): N 118.516 118.516 120.142 -1.626 RESID 111 (D): HA 4.484 4.484 4.392 0.092 RESID 111 (D): CA 57.634 57.634 58.426 -0.792 RESID 111 (D): CB 41.026 41.026 41.186 -0.160 RESID 111 (D): H 7.400 7.400 8.344 -0.944 RESID 112 (W): N 122.780 122.780 121.240 1.540 RESID 112 (W): HA 4.097 4.097 4.355 -0.258 RESID 112 (W): CA 62.365 62.365 60.800 1.565 RESID 112 (W): CB 29.490 29.490 29.718 -0.228 RESID 112 (W): H 8.525 8.525 8.419 0.106 RESID 113 (I): N 122.469 122.469 118.826 3.643 RESID 113 (I): HA 3.575 3.575 3.635 -0.060 RESID 113 (I): CA 66.239 66.239 64.914 1.325 RESID 113 (I): CB 37.688 37.688 37.531 0.157 RESID 113 (I): H 8.618 8.618 8.648 -0.030 RESID 114 (F): N 118.665 118.665 121.111 -2.446 RESID 114 (F): HA 4.386 4.386 4.269 0.117 RESID 114 (F): CA 60.111 60.111 60.343 -0.232 RESID 114 (F): CB 38.344 38.344 39.478 -1.134 RESID 114 (F): H 8.109 8.109 8.301 -0.192 RESID 115 (S): N 111.172 111.172 110.983 0.189 RESID 115 (S): HA 4.333 4.333 4.231 0.102 RESID 115 (S): CA 58.593 58.593 58.996 -0.403 RESID 115 (S): CB 64.067 64.067 63.035 1.032 RESID 115 (S): H 7.723 7.723 7.690 0.033 RESID 116 (H): N 119.686 119.686 121.881 -2.195 RESID 116 (H): HA 4.749 4.749 4.684 0.065 RESID 116 (H): CA 54.476 54.476 53.069 1.407 RESID 116 (H): CB 27.310 27.310 30.413 -3.103 RESID 116 (H): H 7.407 7.407 7.436 -0.029 RESID 117 (P): HA 4.465 4.465 4.169 0.296 RESID 117 (P): CA 64.170 64.170 64.632 -0.462 RESID 117 (P): CB 31.939 31.939 32.372 -0.433 RESID 118 (E): N 119.986 119.986 111.004 8.982 RESID 118 (E): HA 4.338 4.338 3.977 0.361 RESID 118 (E): CA 56.440 56.440 56.283 0.157 RESID 118 (E): CB 29.469 29.469 29.788 -0.319 RESID 118 (E): H 8.667 8.667 8.185 0.482 RESID 119 (F): N 121.581 121.581 120.269 1.312 RESID 119 (F): HA 4.632 4.632 4.562 0.070 RESID 119 (F): CA 57.981 57.981 57.800 0.181 RESID 119 (F): CB 39.805 39.805 41.158 -1.353 RESID 119 (F): H 8.054 8.054 7.502 0.552 RESID 120 (E): N 123.882 123.882 119.498 4.384 RESID 120 (E): HA 4.273 4.273 3.892 0.381 RESID 120 (E): CA 56.127 56.127 56.708 -0.581 RESID 120 (E): CB 30.789 30.789 28.518 2.271 RESID 120 (E): H 8.264 8.264 7.990 0.274 RESID 121 (E): N 122.504 122.504 120.269 2.235 RESID 121 (E): HA 4.213 4.213 4.362 -0.149 RESID 121 (E): CA 56.634 56.634 55.564 1.070 RESID 121 (E): CB 30.580 30.580 30.651 -0.071 RESID 121 (E): H 8.398 8.398 7.830 0.568 RESID 122 (D): N 121.820 121.820 118.867 2.953 RESID 122 (D): HA 4.627 4.627 4.383 0.244 RESID 122 (D): CA 54.443 54.443 54.235 0.208 RESID 122 (D): CB 41.237 41.237 40.213 1.024 RESID 122 (D): H 8.478 8.478 8.258 0.220 RESID 123 (S): N 116.397 116.397 115.631 0.766 RESID 123 (S): HA 4.392 4.392 4.282 0.110 RESID 123 (S): CA 58.605 58.605 58.442 0.163 RESID 123 (S): CB 64.064 64.064 63.766 0.298 RESID 123 (S): H 8.236 8.236 8.163 0.073 RESID 124 (D): N 122.070 122.070 126.840 -4.770 RESID 124 (D): HA 4.599 4.599 4.063 0.536 RESID 124 (D): CA 54.501 54.501 55.998 -1.497 RESID 124 (D): CB 41.106 41.106 40.502 0.604 RESID 124 (D): H 8.378 8.378 8.636 -0.258 RESID 125 (F): N 120.274 120.274 116.872 3.402 RESID 125 (F): HA 4.623 4.623 4.655 -0.032 RESID 125 (F): CA 57.913 57.913 57.324 0.589 RESID 125 (F): CB 39.601 39.601 39.622 -0.021 RESID 125 (F): H 8.049 8.049 7.908 0.141 N HA C CA CB H RESID 3 (D): -4.312 0.116 ----- -0.997 1.541 -0.657 RESID 4 (E): 5.254 -0.029 ----- 0.175 -0.189 0.602 RESID 5 (S): -0.849 0.118 ----- 0.526 -0.537 0.001 RESID 6 (S): 1.190 0.193 ----- -0.342 0.234 -0.056 RESID 7 (V): -1.772 -0.546 ----- 1.855 -0.063 -0.233 RESID 8 (M): -2.278 0.354 ----- -1.995 -0.662 -0.049 RESID 9 (Q): 0.297 -0.139 ----- 0.573 0.464 0.111 RESID 10 (L): -0.386 0.479 ----- 0.162 1.542 -0.261 RESID 11 (A): 3.416 0.098 ----- 0.841 -0.885 0.462 RESID 12 (E): -0.058 0.003 ----- -0.460 -0.173 -0.327 RESID 13 (M): 2.299 -0.301 ----- 2.373 0.417 0.114 RESID 14 (G): -3.509 ----- ----- -0.480 ----- 0.190 RESID 15 (F): 4.396 -0.211 ----- 1.815 -0.292 -0.736 RESID 16 (P): ----- 0.055 ----- 0.107 1.514 ----- RESID 17 (L): 1.572 -0.331 ----- 6.640 3.322 1.003 RESID 18 (E): -9.354 0.257 ----- -0.449 -0.821 0.869 RESID 19 (A): -2.457 -0.330 ----- -0.186 -0.309 -1.687 RESID 20 (C): -0.677 -0.329 ----- 0.753 0.411 -0.720 RESID 21 (R): -3.323 -0.256 ----- 0.263 0.257 0.208 RESID 22 (K): -0.918 -0.796 ----- 1.088 -0.284 -1.037 RESID 23 (A): -2.907 -1.389 ----- -0.297 1.437 0.238 RESID 24 (V): -2.742 -0.120 ----- -1.314 0.298 -1.543 RESID 25 (Y): -0.765 -0.317 ----- 0.980 0.170 0.075 RESID 26 (F): -3.650 0.084 ----- -0.283 -1.365 1.107 RESID 27 (T): -3.943 0.612 ----- -1.192 0.148 -1.133 RESID 28 (G): -2.837 ----- ----- 1.904 ----- -0.013 RESID 29 (N): 3.462 0.026 ----- -0.475 0.905 0.219 RESID 30 (M): 1.658 0.362 ----- -1.410 0.158 1.149 RESID 31 (G): 5.124 ----- ----- -0.232 ----- 0.633 RESID 32 (A): -3.608 -0.131 ----- 0.562 0.097 0.200 RESID 33 (E): 0.705 0.000 ----- 1.452 0.045 -0.104 RESID 34 (V): -2.245 0.220 ----- -1.048 0.302 0.472 RESID 35 (A): 1.252 -0.030 ----- 0.017 1.507 -0.600 RESID 36 (F): 0.515 0.024 ----- -0.270 -0.272 0.003 RESID 37 (N): -2.812 0.047 ----- 0.361 -0.101 -0.634 RESID 38 (W): -1.122 -0.194 ----- 2.350 0.771 -0.376 RESID 39 (I): 0.344 -0.066 ----- 2.674 -1.630 0.029 RESID 40 (I): -2.472 -0.090 ----- -0.760 -0.412 -0.029 RESID 41 (V): -3.320 0.117 ----- -1.271 0.397 -0.279 RESID 42 (H): -2.267 -0.242 ----- 0.434 -0.852 -0.579 RESID 43 (M): -0.381 -2.272 ----- -0.231 0.598 -0.318 RESID 44 (E): -0.236 0.361 ----- -2.166 0.131 0.326 RESID 45 (E): 2.110 -0.392 ----- 2.163 -0.751 0.233 RESID 46 (P): ----- 0.177 ----- -0.815 -0.062 ----- RESID 47 (D): -0.220 0.066 ----- -0.345 -0.379 -0.019 RESID 48 (F): 2.378 0.133 ----- 2.085 0.375 0.056 RESID 49 (A): -3.393 -0.530 ----- 0.783 -0.334 1.296 RESID 50 (E): -5.294 0.233 ----- -1.227 0.358 -1.277 RESID 51 (P): ----- -0.282 ----- -0.188 1.536 ----- RESID 52 (L): 3.366 -0.251 ----- 0.573 0.868 0.478 RESID 53 (T): 4.503 -0.174 ----- -0.133 -0.916 0.845 RESID 54 (M): -2.093 -0.231 ----- 0.428 -0.948 -0.141 RESID 55 (P): ----- -0.253 ----- 1.074 -0.236 ----- RESID 56 (G): -2.965 ----- ----- 0.622 ----- -0.168 RESID 57 (Y): -0.951 -0.021 ----- 0.541 0.210 0.303 RESID 58 (G): -1.496 ----- ----- 1.296 ----- 0.108 RESID 59 (G): -0.583 ----- ----- 0.302 ----- -0.390 RESID 60 (A): -0.040 0.479 ----- -1.313 1.926 -0.229 RESID 61 (A): 1.251 -0.179 ----- 0.474 -1.319 0.103 RESID 62 (S): 0.554 0.375 ----- 0.171 1.686 -0.221 RESID 63 (A): 2.370 -0.948 ----- 1.937 0.349 0.140 RESID 64 (G): -1.447 ----- ----- -0.379 ----- -0.275 RESID 65 (A): 2.475 -0.073 ----- 0.200 0.005 0.005 RESID 66 (S): -0.032 -0.355 ----- 0.984 -1.206 0.094 RESID 67 (V): 2.771 -0.205 ----- 1.241 0.288 -0.376 RESID 68 (F): -3.741 0.602 ----- -1.050 1.727 -0.671 RESID 69 (G): 2.675 ----- ----- 0.656 ----- 0.633 RESID 70 (A): 0.622 -0.295 ----- 1.370 0.130 -0.147 RESID 71 (S): -1.090 0.127 ----- -1.103 1.085 0.159 RESID 72 (G): -4.085 ----- ----- 0.455 ----- -0.460 RESID 73 (L): -0.607 -0.214 ----- 0.736 2.839 0.093 RESID 74 (D): -0.048 -0.098 ----- 0.342 -2.529 0.466 RESID 75 (N): -0.786 -0.056 ----- 0.216 -0.080 -0.178 RESID 76 (Q): -0.363 0.203 ----- -1.056 -0.846 0.316 RESID 77 (P): ----- 0.165 ----- -0.955 0.369 ----- RESID 78 (P): ----- 0.014 ----- -0.290 0.223 ----- RESID 79 (E): 0.613 0.027 ----- -0.873 0.083 0.139 RESID 80 (E): -2.618 0.034 ----- 0.252 -0.434 0.807 RESID 81 (I): -2.101 0.198 ----- -1.042 -1.152 -0.394 RESID 82 (V): 3.027 -0.496 ----- 0.920 0.573 -1.044 RESID 83 (A): -4.710 0.334 ----- -0.977 -0.192 0.326 RESID 84 (I): 0.483 0.140 ----- -0.315 0.050 -0.325 RESID 85 (I): 0.350 0.128 ----- 0.346 0.056 -1.083 RESID 86 (T): -1.994 0.429 ----- -0.342 -0.150 0.864 RESID 87 (S): 4.985 0.087 ----- 1.323 -0.366 0.275 RESID 88 (M): 1.231 0.048 ----- 0.790 0.381 0.136 RESID 89 (G): 0.932 ----- ----- 0.267 ----- 0.533 RESID 90 (F): -0.953 -0.223 ----- 1.525 -1.732 -0.863 RESID 91 (Q): 0.165 -0.356 ----- 1.267 -1.788 0.390 RESID 92 (R): -4.135 -0.456 ----- 0.193 -0.315 0.199 RESID 93 (N): -2.422 0.016 ----- -0.048 -0.810 0.391 RESID 94 (Q): 0.593 -0.166 ----- -0.281 0.583 -1.403 RESID 95 (A): -2.208 -0.237 ----- 0.509 1.102 -0.446 RESID 96 (I): -3.905 -0.069 ----- -0.497 -0.015 0.022 RESID 97 (Q): -0.560 0.032 ----- -0.229 -0.102 -0.373 RESID 98 (A): -1.243 -0.331 ----- -0.439 1.737 0.053 RESID 99 (L): -0.571 -0.267 ----- 0.271 -0.644 -0.338 RESID 100 (R): 0.770 0.338 ----- -0.274 0.225 -0.043 RESID 101 (A): -0.133 -0.114 ----- -0.596 -0.196 0.129 RESID 102 (T): -3.510 0.225 ----- -2.337 1.616 -0.815 RESID 103 (N): 1.265 0.004 ----- 0.079 0.156 -0.175 RESID 104 (N): -2.189 -0.231 ----- 0.086 -0.830 0.219 RESID 105 (N): 0.243 -0.106 ----- 0.868 0.936 -0.535 RESID 106 (L): 0.338 -0.245 ----- 0.147 -0.159 0.120 RESID 107 (E): -0.600 -0.034 ----- 1.262 -0.125 0.097 RESID 108 (R): -2.038 0.127 ----- -0.166 0.442 -0.446 RESID 109 (A): 3.789 -0.195 ----- 0.188 -0.567 0.872 RESID 110 (L): -0.060 -0.075 ----- -0.082 -0.432 0.085 RESID 111 (D): -1.626 0.092 ----- -0.792 -0.160 -0.944 RESID 112 (W): 1.540 -0.258 ----- 1.565 -0.228 0.106 RESID 113 (I): 3.643 -0.060 ----- 1.325 0.157 -0.030 RESID 114 (F): -2.446 0.117 ----- -0.232 -1.134 -0.192 RESID 115 (S): 0.189 0.102 ----- -0.403 1.032 0.033 RESID 116 (H): -2.195 0.065 ----- 1.407 -3.103 -0.029 RESID 117 (P): ----- 0.296 ----- -0.462 -0.433 ----- RESID 118 (E): 8.982 0.361 ----- 0.157 -0.319 0.482 RESID 119 (F): 1.312 0.070 ----- 0.181 -1.353 0.552 RESID 120 (E): 4.384 0.381 ----- -0.581 2.271 0.274 RESID 121 (E): 2.235 -0.149 ----- 1.070 -0.071 0.568 RESID 122 (D): 2.953 0.244 ----- 0.208 1.024 0.220 RESID 123 (S): 0.766 0.110 ----- 0.163 0.298 0.073 RESID 124 (D): -4.770 0.536 ----- -1.497 0.604 -0.258 RESID 125 (F): 3.402 -0.032 ----- 0.589 -0.021 0.141 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 117 Average Difference: 0.362 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 129 Average Difference: 0.034 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 124 Average Difference: -0.205 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 114 Average Difference: -0.099 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 117 Average Difference: 0.038 +/- 0.549 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 121.099 -3.833 RESID 2 (I): HA 3.919 3.919 4.502 -0.583 RESID 2 (I): CA 60.653 60.653 60.410 0.243 RESID 2 (I): CB 41.029 41.029 40.521 0.508 RESID 2 (I): H 7.746 7.746 7.818 -0.072 RESID 3 (D): N 125.895 125.895 128.260 -2.365 RESID 3 (D): HA 4.606 4.606 4.569 0.037 RESID 3 (D): CA 54.349 54.349 54.352 -0.003 RESID 3 (D): CB 41.214 41.214 40.057 1.157 RESID 3 (D): H 8.328 8.328 9.008 -0.680 RESID 4 (E): N 128.620 128.620 122.970 5.650 RESID 4 (E): HA 3.948 3.948 4.116 -0.168 RESID 4 (E): CA 58.981 58.981 58.729 0.252 RESID 4 (E): CB 29.631 29.631 29.584 0.048 RESID 4 (E): H 8.991 8.991 8.117 0.874 RESID 5 (S): N 115.342 115.342 116.366 -1.024 RESID 5 (S): HA 4.254 4.254 4.209 0.045 RESID 5 (S): CA 61.961 61.961 61.651 0.309 RESID 5 (S): CB 62.222 62.222 62.150 0.072 RESID 5 (S): H 8.634 8.634 8.326 0.307 RESID 6 (S): N 119.418 119.418 119.114 0.304 RESID 6 (S): HA 4.354 4.354 4.203 0.151 RESID 6 (S): CA 61.729 61.729 62.144 -0.415 RESID 6 (S): CB 63.366 63.366 62.847 0.519 RESID 6 (S): H 7.670 7.670 8.176 -0.506 RESID 7 (V): N 120.774 120.774 122.505 -1.731 RESID 7 (V): HA 3.234 3.234 3.793 -0.559 RESID 7 (V): CA 67.151 67.151 65.185 1.966 RESID 7 (V): CB 31.792 31.792 31.814 -0.021 RESID 7 (V): H 7.286 7.286 7.422 -0.136 RESID 8 (M): N 116.159 116.159 118.237 -2.078 RESID 8 (M): HA 4.356 4.356 3.962 0.395 RESID 8 (M): CA 57.482 57.482 59.446 -1.964 RESID 8 (M): CB 31.341 31.341 31.947 -0.606 RESID 8 (M): H 8.244 8.244 8.262 -0.018 RESID 9 (Q): N 119.708 119.708 118.903 0.805 RESID 9 (Q): HA 4.101 4.101 4.079 0.022 RESID 9 (Q): CA 59.331 59.331 58.922 0.409 RESID 9 (Q): CB 28.880 28.880 28.379 0.501 RESID 9 (Q): H 7.855 7.855 7.798 0.057 RESID 10 (L): N 118.986 118.986 117.515 1.471 RESID 10 (L): HA 4.463 4.463 4.213 0.250 RESID 10 (L): CA 57.438 57.438 57.546 -0.108 RESID 10 (L): CB 42.943 42.943 41.083 1.860 RESID 10 (L): H 7.432 7.432 7.670 -0.238 RESID 11 (A): N 125.146 125.146 121.549 3.597 RESID 11 (A): HA 4.411 4.411 4.329 0.082 RESID 11 (A): CA 55.259 55.259 54.612 0.647 RESID 11 (A): CB 17.734 17.734 18.603 -0.869 RESID 11 (A): H 8.797 8.797 8.345 0.452 RESID 12 (E): N 119.871 119.871 117.074 2.797 RESID 12 (E): HA 4.117 4.117 4.242 -0.125 RESID 12 (E): CA 58.473 58.473 57.885 0.588 RESID 12 (E): CB 29.531 29.531 29.960 -0.429 RESID 12 (E): H 8.178 8.178 7.907 0.271 RESID 13 (M): N 116.292 116.292 115.869 0.423 RESID 13 (M): HA 4.296 4.296 4.779 -0.483 RESID 13 (M): CA 56.797 56.797 55.526 1.271 RESID 13 (M): CB 33.221 33.221 32.253 0.968 RESID 13 (M): H 7.619 7.619 7.961 -0.342 RESID 14 (G): N 104.580 104.580 108.882 -4.302 RESID 14 (G): CA 44.860 44.860 45.986 -1.127 RESID 14 (G): H 7.873 7.873 7.627 0.246 RESID 15 (F): N 118.802 118.802 113.873 4.929 RESID 15 (F): HA 5.017 5.017 5.204 -0.187 RESID 15 (F): CA 56.352 56.352 55.226 1.126 RESID 15 (F): CB 39.395 39.395 39.510 -0.115 RESID 15 (F): H 6.623 6.623 7.631 -1.008 RESID 16 (P): HA 4.530 4.530 4.416 0.114 RESID 16 (P): CA 63.064 63.064 63.758 -0.694 RESID 16 (P): CB 32.293 32.293 31.071 1.222 RESID 17 (L): N 128.389 128.389 125.050 3.339 RESID 17 (L): HA 3.945 3.945 4.392 -0.447 RESID 17 (L): CA 59.601 59.601 53.514 6.087 RESID 17 (L): CB 42.248 42.248 40.511 1.737 RESID 17 (L): H 9.041 9.041 8.012 1.029 RESID 18 (E): N 114.837 114.837 123.125 -8.288 RESID 18 (E): HA 4.067 4.067 3.822 0.245 RESID 18 (E): CA 59.139 59.139 59.724 -0.585 RESID 18 (E): CB 28.874 28.874 29.692 -0.818 RESID 18 (E): H 9.267 9.267 7.937 1.330 RESID 19 (A): N 119.137 119.137 121.275 -2.138 RESID 19 (A): HA 3.918 3.918 3.884 0.034 RESID 19 (A): CA 54.872 54.872 55.233 -0.361 RESID 19 (A): CB 17.972 17.972 17.782 0.191 RESID 19 (A): H 6.838 6.838 8.501 -1.663 RESID 20 (C): N 116.877 116.877 117.509 -0.632 RESID 20 (C): HA 3.891 3.891 4.253 -0.362 RESID 20 (C): CA 63.356 63.356 60.891 2.465 RESID 20 (C): CB 28.018 28.018 26.348 1.671 RESID 20 (C): H 7.610 7.610 8.189 -0.579 RESID 21 (R): N 117.434 117.434 121.169 -3.735 RESID 21 (R): HA 3.696 3.696 3.957 -0.261 RESID 21 (R): CA 60.192 60.192 59.608 0.584 RESID 21 (R): CB 30.175 30.175 29.889 0.286 RESID 21 (R): H 7.965 7.965 7.700 0.265 RESID 22 (K): N 117.667 117.667 118.411 -0.744 RESID 22 (K): HA 3.412 3.412 4.033 -0.621 RESID 22 (K): CA 60.181 60.181 59.126 1.055 RESID 22 (K): CB 32.085 32.085 32.122 -0.037 RESID 22 (K): H 7.392 7.392 7.930 -0.538 RESID 23 (A): N 120.670 120.670 122.870 -2.200 RESID 23 (A): HA 3.015 3.015 3.586 -0.571 RESID 23 (A): CA 54.845 54.845 54.721 0.124 RESID 23 (A): CB 19.900 19.900 17.651 2.248 RESID 23 (A): H 8.043 8.043 7.942 0.101 RESID 24 (V): N 117.629 117.629 119.777 -2.148 RESID 24 (V): HA 3.510 3.510 3.601 -0.091 RESID 24 (V): CA 65.665 65.665 66.837 -1.172 RESID 24 (V): CB 32.009 32.009 31.771 0.237 RESID 24 (V): H 7.381 7.381 8.765 -1.384 RESID 25 (Y): N 120.392 120.392 121.192 -0.800 RESID 25 (Y): HA 3.860 3.860 4.082 -0.222 RESID 25 (Y): CA 62.098 62.098 61.285 0.813 RESID 25 (Y): CB 38.735 38.735 38.636 0.099 RESID 25 (Y): H 8.029 8.029 7.638 0.391 RESID 26 (F): N 116.460 116.460 118.911 -2.451 RESID 26 (F): HA 4.181 4.181 4.091 0.090 RESID 26 (F): CA 60.345 60.345 60.568 -0.223 RESID 26 (F): CB 37.917 37.917 39.189 -1.272 RESID 26 (F): H 9.102 9.102 8.303 0.799 RESID 27 (T): N 106.212 106.212 110.660 -4.448 RESID 27 (T): HA 4.477 4.477 4.007 0.470 RESID 27 (T): CA 61.195 61.195 63.090 -1.895 RESID 27 (T): CB 69.061 69.061 69.210 -0.149 RESID 27 (T): H 7.050 7.050 8.147 -1.097 RESID 28 (G): N 107.275 107.275 108.559 -1.284 RESID 28 (G): CA 46.575 46.575 44.702 1.873 RESID 28 (G): H 7.278 7.278 7.129 0.149 RESID 29 (N): N 118.189 118.189 115.646 2.543 RESID 29 (N): HA 4.342 4.342 4.289 0.053 RESID 29 (N): CA 53.614 53.614 54.280 -0.666 RESID 29 (N): CB 37.302 37.302 36.945 0.357 RESID 29 (N): H 8.704 8.704 8.794 -0.090 RESID 30 (M): N 119.241 119.241 117.451 1.790 RESID 30 (M): HA 4.791 4.791 4.404 0.387 RESID 30 (M): CA 53.943 53.943 54.389 -0.446 RESID 30 (M): CB 33.263 33.263 32.265 0.998 RESID 30 (M): H 8.921 8.921 7.515 1.406 RESID 31 (G): N 109.623 109.623 105.379 4.244 RESID 31 (G): CA 44.151 44.151 44.247 -0.096 RESID 31 (G): H 8.349 8.349 7.400 0.949 RESID 32 (A): N 121.096 121.096 122.639 -1.543 RESID 32 (A): HA 3.980 3.980 4.116 -0.136 RESID 32 (A): CA 55.192 55.192 54.794 0.398 RESID 32 (A): CB 19.058 19.058 19.170 -0.112 RESID 32 (A): H 8.899 8.899 8.606 0.293 RESID 33 (E): N 119.428 119.428 118.482 0.946 RESID 33 (E): HA 4.095 4.095 4.129 -0.034 RESID 33 (E): CA 60.864 60.864 59.120 1.744 RESID 33 (E): CB 28.661 28.661 29.088 -0.427 RESID 33 (E): H 8.705 8.705 8.652 0.053 RESID 34 (V): N 117.216 117.216 119.786 -2.570 RESID 34 (V): HA 4.062 4.062 3.932 0.130 RESID 34 (V): CA 65.178 65.178 65.970 -0.792 RESID 34 (V): CB 31.684 31.684 31.610 0.074 RESID 34 (V): H 8.178 8.178 7.902 0.276 RESID 35 (A): N 123.635 123.635 122.534 1.101 RESID 35 (A): HA 4.289 4.289 4.232 0.057 RESID 35 (A): CA 54.787 54.787 54.859 -0.072 RESID 35 (A): CB 19.794 19.794 18.265 1.528 RESID 35 (A): H 7.178 7.178 7.710 -0.532 RESID 36 (F): N 120.976 120.976 120.144 0.832 RESID 36 (F): HA 4.079 4.079 4.106 -0.027 RESID 36 (F): CA 61.339 61.339 62.034 -0.695 RESID 36 (F): CB 38.952 38.952 39.093 -0.141 RESID 36 (F): H 8.832 8.832 8.950 -0.118 RESID 37 (N): N 114.823 114.823 118.250 -3.427 RESID 37 (N): HA 4.318 4.318 4.215 0.103 RESID 37 (N): CA 56.379 56.379 56.389 -0.010 RESID 37 (N): CB 38.288 38.288 38.367 -0.080 RESID 37 (N): H 7.591 7.591 7.993 -0.402 RESID 38 (W): N 119.984 119.984 121.984 -2.000 RESID 38 (W): HA 4.191 4.191 4.412 -0.221 RESID 38 (W): CA 62.279 62.279 61.572 0.707 RESID 38 (W): CB 30.545 30.545 29.762 0.783 RESID 38 (W): H 7.630 7.630 7.934 -0.304 RESID 39 (I): N 121.183 121.183 121.059 0.124 RESID 39 (I): HA 3.647 3.647 3.986 -0.339 RESID 39 (I): CA 65.651 65.651 63.141 2.510 RESID 39 (I): CB 36.375 36.375 38.330 -1.955 RESID 39 (I): H 8.017 8.017 8.470 -0.453 RESID 40 (I): N 115.084 115.084 117.719 -2.635 RESID 40 (I): HA 3.665 3.665 3.729 -0.064 RESID 40 (I): CA 63.224 63.224 64.107 -0.883 RESID 40 (I): CB 36.681 36.681 36.931 -0.251 RESID 40 (I): H 7.474 7.474 7.985 -0.511 RESID 41 (V): N 116.045 116.045 118.581 -2.536 RESID 41 (V): HA 3.661 3.661 3.667 -0.006 RESID 41 (V): CA 64.452 64.452 65.366 -0.914 RESID 41 (V): CB 32.156 32.156 31.176 0.980 RESID 41 (V): H 7.054 7.054 7.586 -0.532 RESID 42 (H): N 115.595 115.595 115.495 0.100 RESID 42 (H): HA 4.098 4.098 4.606 -0.508 RESID 42 (H): CA 57.365 57.365 56.390 0.975 RESID 42 (H): CB 28.251 28.251 29.143 -0.892 RESID 42 (H): H 7.353 7.353 7.431 -0.078 RESID 43 (M): N 117.495 117.495 117.049 0.446 RESID 43 (M): HA 2.064 2.064 4.650 -2.586 RESID 43 (M): CA 57.980 57.980 57.385 0.595 RESID 43 (M): CB 32.258 32.258 32.017 0.241 RESID 43 (M): H 7.373 7.373 7.566 -0.193 RESID 44 (E): N 116.844 116.844 119.213 -2.369 RESID 44 (E): HA 4.346 4.346 4.103 0.243 RESID 44 (E): CA 55.838 55.838 57.458 -1.620 RESID 44 (E): CB 29.351 29.351 29.198 0.153 RESID 44 (E): H 8.102 8.102 8.260 -0.158 RESID 45 (E): N 121.925 121.925 119.474 2.451 RESID 45 (E): HA 4.426 4.426 4.620 -0.194 RESID 45 (E): CA 55.141 55.141 53.060 2.081 RESID 45 (E): CB 28.513 28.513 29.544 -1.031 RESID 45 (E): H 7.853 7.853 7.592 0.261 RESID 46 (P): HA 4.440 4.440 4.225 0.215 RESID 46 (P): CA 65.070 65.070 65.415 -0.344 RESID 46 (P): CB 31.850 31.850 32.051 -0.201 RESID 47 (D): N 115.051 115.051 116.312 -1.261 RESID 47 (D): HA 4.686 4.686 4.736 -0.050 RESID 47 (D): CA 52.841 52.841 53.056 -0.215 RESID 47 (D): CB 39.711 39.711 40.035 -0.324 RESID 47 (D): H 8.437 8.437 8.443 -0.006 RESID 48 (F): N 122.693 122.693 120.182 2.511 RESID 48 (F): HA 4.522 4.522 4.315 0.207 RESID 48 (F): CA 60.887 60.887 59.138 1.749 RESID 48 (F): CB 40.495 40.495 39.711 0.784 RESID 48 (F): H 7.695 7.695 7.707 -0.012 RESID 49 (A): N 117.185 117.185 121.119 -3.934 RESID 49 (A): HA 4.099 4.099 4.496 -0.397 RESID 49 (A): CA 51.211 51.211 51.606 -0.395 RESID 49 (A): CB 19.067 19.067 20.803 -1.736 RESID 49 (A): H 8.643 8.643 7.771 0.872 RESID 50 (E): N 119.707 119.707 118.462 1.245 RESID 50 (E): HA 4.412 4.412 4.755 -0.343 RESID 50 (E): CA 54.755 54.755 53.289 1.466 RESID 50 (E): CB 29.274 29.274 31.475 -2.201 RESID 50 (E): H 7.412 7.412 8.183 -0.771 RESID 51 (P): HA 4.315 4.315 4.537 -0.222 RESID 51 (P): CA 62.863 62.863 62.665 0.198 RESID 51 (P): CB 32.408 32.408 30.595 1.813 RESID 52 (L): N 123.507 123.507 124.272 -0.765 RESID 52 (L): HA 4.210 4.210 4.594 -0.384 RESID 52 (L): CA 55.217 55.217 54.600 0.617 RESID 52 (L): CB 42.918 42.918 43.516 -0.598 RESID 52 (L): H 8.475 8.475 7.876 0.599 RESID 53 (T): N 119.005 119.005 119.688 -0.683 RESID 53 (T): HA 4.292 4.292 4.023 0.269 RESID 53 (T): CA 61.478 61.478 63.066 -1.588 RESID 53 (T): CB 69.752 69.752 68.885 0.867 RESID 53 (T): H 8.371 8.371 8.503 -0.132 RESID 54 (M): N 124.439 124.439 124.856 -0.417 RESID 54 (M): HA 4.651 4.651 4.837 -0.186 RESID 54 (M): CA 53.235 53.235 53.715 -0.480 RESID 54 (M): CB 32.605 32.605 32.046 0.559 RESID 54 (M): H 8.264 8.264 8.224 0.040 RESID 55 (P): HA 4.368 4.368 4.588 -0.220 RESID 55 (P): CA 63.668 63.668 63.024 0.644 RESID 55 (P): CB 32.038 32.038 32.584 -0.546 RESID 56 (G): N 109.663 109.663 105.637 4.026 RESID 56 (G): CA 45.314 45.314 44.630 0.684 RESID 56 (G): H 8.461 8.461 7.760 0.701 RESID 57 (Y): N 120.317 120.317 118.335 1.982 RESID 57 (Y): HA 4.528 4.528 5.182 -0.654 RESID 57 (Y): CA 58.132 58.132 57.863 0.269 RESID 57 (Y): CB 38.958 38.958 39.554 -0.596 RESID 57 (Y): H 8.033 8.033 8.179 -0.146 RESID 58 (G): N 111.694 111.694 107.408 4.286 RESID 58 (G): CA 45.489 45.489 44.918 0.571 RESID 58 (G): H 8.423 8.423 7.393 1.030 RESID 59 (G): N 108.403 108.403 107.713 0.690 RESID 59 (G): CA 45.210 45.210 44.425 0.785 RESID 59 (G): H 7.871 7.871 8.298 -0.427 RESID 60 (A): N 123.835 123.835 122.349 1.486 RESID 60 (A): HA 4.294 4.294 4.835 -0.541 RESID 60 (A): CA 52.710 52.710 51.585 1.125 RESID 60 (A): CB 19.353 19.353 19.679 -0.326 RESID 60 (A): H 8.207 8.207 7.945 0.262 RESID 61 (A): N 123.032 123.032 121.898 1.134 RESID 61 (A): HA 4.316 4.316 4.255 0.061 RESID 61 (A): CA 52.751 52.751 52.114 0.637 RESID 61 (A): CB 19.096 19.096 18.356 0.740 RESID 61 (A): H 8.331 8.331 8.093 0.238 RESID 62 (S): N 114.625 114.625 115.866 -1.241 RESID 62 (S): HA 4.406 4.406 4.556 -0.149 RESID 62 (S): CA 58.283 58.283 57.967 0.316 RESID 62 (S): CB 63.858 63.858 63.549 0.309 RESID 62 (S): H 8.158 8.158 8.151 0.007 RESID 63 (A): N 125.890 125.890 128.045 -2.155 RESID 63 (A): HA 4.314 4.314 4.641 -0.327 RESID 63 (A): CA 52.926 52.926 51.912 1.014 RESID 63 (A): CB 19.216 19.216 20.363 -1.147 RESID 63 (A): H 8.294 8.294 8.268 0.026 RESID 64 (G): N 107.980 107.980 109.337 -1.357 RESID 64 (G): CA 45.324 45.324 45.383 -0.059 RESID 64 (G): H 8.321 8.321 8.575 -0.254 RESID 65 (A): N 123.524 123.524 125.636 -2.112 RESID 65 (A): HA 4.330 4.330 4.386 -0.056 RESID 65 (A): CA 52.589 52.589 51.478 1.111 RESID 65 (A): CB 19.438 19.438 19.960 -0.522 RESID 65 (A): H 8.088 8.088 8.218 -0.130 RESID 66 (S): N 115.072 115.072 114.508 0.564 RESID 66 (S): HA 4.442 4.442 4.393 0.049 RESID 66 (S): CA 58.334 58.334 57.566 0.768 RESID 66 (S): CB 63.804 63.804 63.495 0.309 RESID 66 (S): H 8.297 8.297 7.629 0.668 RESID 67 (V): N 121.228 121.228 121.469 -0.241 RESID 67 (V): HA 4.075 4.075 4.062 0.013 RESID 67 (V): CA 62.417 62.417 63.543 -1.126 RESID 67 (V): CB 32.611 32.611 32.072 0.540 RESID 67 (V): H 8.007 8.007 7.981 0.026 RESID 68 (F): N 123.068 123.068 117.233 5.835 RESID 68 (F): HA 4.618 4.618 4.620 -0.002 RESID 68 (F): CA 57.981 57.981 56.341 1.640 RESID 68 (F): CB 39.618 39.618 36.417 3.201 RESID 68 (F): H 8.255 8.255 7.498 0.757 RESID 69 (G): N 110.709 110.709 109.641 1.068 RESID 69 (G): CA 45.339 45.339 44.908 0.431 RESID 69 (G): H 8.234 8.234 8.123 0.111 RESID 70 (A): N 123.857 123.857 122.978 0.879 RESID 70 (A): HA 4.348 4.348 4.742 -0.394 RESID 70 (A): CA 52.626 52.626 50.657 1.969 RESID 70 (A): CB 19.386 19.386 20.596 -1.210 RESID 70 (A): H 8.140 8.140 7.729 0.411 RESID 71 (S): N 115.019 115.019 117.493 -2.474 RESID 71 (S): HA 4.441 4.441 4.420 0.021 RESID 71 (S): CA 58.592 58.592 58.376 0.216 RESID 71 (S): CB 63.975 63.975 61.605 2.370 RESID 71 (S): H 8.379 8.379 8.752 -0.373 RESID 72 (G): N 110.640 110.640 112.987 -2.347 RESID 72 (G): CA 45.546 45.546 45.989 -0.443 RESID 72 (G): H 8.395 8.395 8.649 -0.254 RESID 73 (L): N 121.191 121.191 121.439 -0.248 RESID 73 (L): HA 4.319 4.319 3.986 0.333 RESID 73 (L): CA 55.292 55.292 55.699 -0.407 RESID 73 (L): CB 42.355 42.355 40.523 1.833 RESID 73 (L): H 8.088 8.088 8.186 -0.098 RESID 74 (D): N 120.099 120.099 118.505 1.594 RESID 74 (D): HA 4.549 4.549 4.809 -0.260 RESID 74 (D): CA 54.451 54.451 53.564 0.887 RESID 74 (D): CB 41.071 41.071 42.808 -1.737 RESID 74 (D): H 8.312 8.312 8.447 -0.135 RESID 75 (N): N 118.544 118.544 119.118 -0.574 RESID 75 (N): HA 4.627 4.627 4.717 -0.090 RESID 75 (N): CA 53.043 53.043 52.546 0.497 RESID 75 (N): CB 38.723 38.723 38.863 -0.140 RESID 75 (N): H 8.254 8.254 8.594 -0.340 RESID 76 (Q): N 121.475 121.475 120.907 0.568 RESID 76 (Q): HA 4.527 4.527 4.656 -0.129 RESID 76 (Q): CA 53.613 53.613 53.570 0.043 RESID 76 (Q): CB 28.697 28.697 29.903 -1.206 RESID 76 (Q): H 8.228 8.228 7.921 0.307 RESID 77 (P): HA 4.566 4.566 4.563 0.003 RESID 77 (P): CA 61.219 61.219 61.928 -0.709 RESID 77 (P): CB 31.453 31.453 31.187 0.266 RESID 78 (P): HA 4.449 4.449 4.419 0.030 RESID 78 (P): CA 62.743 62.743 62.988 -0.245 RESID 78 (P): CB 32.168 32.168 32.001 0.167 RESID 79 (E): N 127.716 127.716 127.259 0.457 RESID 79 (E): HA 3.843 3.843 3.855 -0.012 RESID 79 (E): CA 59.074 59.074 59.907 -0.833 RESID 79 (E): CB 28.921 28.921 28.774 0.147 RESID 79 (E): H 9.073 9.073 8.932 0.141 RESID 80 (E): N 117.579 117.579 120.050 -2.471 RESID 80 (E): HA 4.120 4.120 4.089 0.031 RESID 80 (E): CA 59.468 59.468 59.164 0.304 RESID 80 (E): CB 28.680 28.680 29.180 -0.500 RESID 80 (E): H 9.604 9.604 8.742 0.862 RESID 81 (I): N 117.488 117.488 119.805 -2.317 RESID 81 (I): HA 4.068 4.068 3.865 0.203 RESID 81 (I): CA 63.261 63.261 64.334 -1.073 RESID 81 (I): CB 37.248 37.248 38.366 -1.118 RESID 81 (I): H 7.172 7.172 7.576 -0.404 RESID 82 (V): N 121.739 121.739 118.280 3.459 RESID 82 (V): HA 3.143 3.143 3.656 -0.513 RESID 82 (V): CA 67.507 67.507 66.561 0.946 RESID 82 (V): CB 31.816 31.816 31.241 0.575 RESID 82 (V): H 7.591 7.591 8.687 -1.096 RESID 83 (A): N 118.311 118.311 123.099 -4.788 RESID 83 (A): HA 4.341 4.341 4.012 0.329 RESID 83 (A): CA 54.186 54.186 55.122 -0.936 RESID 83 (A): CB 18.026 18.026 18.151 -0.125 RESID 83 (A): H 8.260 8.260 7.698 0.562 RESID 84 (I): N 119.780 119.780 119.905 -0.125 RESID 84 (I): HA 3.737 3.737 3.596 0.141 RESID 84 (I): CA 65.095 65.095 65.605 -0.510 RESID 84 (I): CB 38.070 38.070 37.985 0.085 RESID 84 (I): H 7.298 7.298 7.707 -0.409 RESID 85 (I): N 119.424 119.424 119.332 0.092 RESID 85 (I): HA 3.884 3.884 3.735 0.149 RESID 85 (I): CA 66.207 66.207 65.965 0.242 RESID 85 (I): CB 38.043 38.043 37.931 0.112 RESID 85 (I): H 7.426 7.426 8.643 -1.217 RESID 86 (T): N 112.538 112.538 114.393 -1.855 RESID 86 (T): HA 4.669 4.669 4.289 0.380 RESID 86 (T): CA 64.995 64.995 65.373 -0.378 RESID 86 (T): CB 68.293 68.293 68.563 -0.270 RESID 86 (T): H 9.097 9.097 8.200 0.897 RESID 87 (S): N 120.681 120.681 116.881 3.800 RESID 87 (S): HA 4.397 4.397 4.264 0.133 RESID 87 (S): CA 61.715 61.715 61.070 0.645 RESID 87 (S): CB 62.804 62.804 63.040 -0.236 RESID 87 (S): H 8.250 8.250 8.147 0.103 RESID 88 (M): N 119.753 119.753 118.175 1.578 RESID 88 (M): HA 4.399 4.399 4.275 0.124 RESID 88 (M): CA 56.596 56.596 56.288 0.309 RESID 88 (M): CB 33.330 33.330 32.679 0.651 RESID 88 (M): H 7.550 7.550 7.891 -0.341 RESID 89 (G): N 105.282 105.282 103.393 1.889 RESID 89 (G): CA 44.767 44.767 44.488 0.279 RESID 89 (G): H 7.866 7.866 7.332 0.534 RESID 90 (F): N 118.182 118.182 119.760 -1.578 RESID 90 (F): HA 4.721 4.721 4.890 -0.169 RESID 90 (F): CA 57.670 57.670 56.529 1.141 RESID 90 (F): CB 39.706 39.706 40.931 -1.225 RESID 90 (F): H 6.675 6.675 7.528 -0.853 RESID 91 (Q): N 118.581 118.581 118.184 0.397 RESID 91 (Q): HA 4.356 4.356 4.716 -0.360 RESID 91 (Q): CA 55.485 55.485 54.149 1.336 RESID 91 (Q): CB 29.969 29.969 31.790 -1.821 RESID 91 (Q): H 8.854 8.854 8.448 0.406 RESID 92 (R): N 124.037 124.037 127.604 -3.567 RESID 92 (R): HA 3.624 3.624 4.089 -0.465 RESID 92 (R): CA 60.847 60.847 60.611 0.236 RESID 92 (R): CB 29.579 29.579 29.957 -0.378 RESID 92 (R): H 9.124 9.124 8.933 0.191 RESID 93 (N): N 115.060 115.060 117.490 -2.430 RESID 93 (N): HA 4.395 4.395 4.452 -0.057 RESID 93 (N): CA 56.562 56.562 56.248 0.314 RESID 93 (N): CB 37.059 37.059 37.756 -0.697 RESID 93 (N): H 9.117 9.117 8.545 0.572 RESID 94 (Q): N 119.980 119.980 118.920 1.060 RESID 94 (Q): HA 3.933 3.933 4.078 -0.145 RESID 94 (Q): CA 58.775 58.775 59.155 -0.380 RESID 94 (Q): CB 29.075 29.075 28.421 0.654 RESID 94 (Q): H 7.033 7.033 8.486 -1.453 RESID 95 (A): N 120.823 120.823 123.053 -2.230 RESID 95 (A): HA 3.761 3.761 3.985 -0.224 RESID 95 (A): CA 55.680 55.680 55.179 0.501 RESID 95 (A): CB 19.601 19.601 18.498 1.103 RESID 95 (A): H 7.996 7.996 8.436 -0.440 RESID 96 (I): N 116.250 116.250 120.086 -3.836 RESID 96 (I): HA 3.420 3.420 3.479 -0.059 RESID 96 (I): CA 65.611 65.611 66.081 -0.469 RESID 96 (I): CB 37.869 37.869 37.871 -0.002 RESID 96 (I): H 8.408 8.408 8.433 -0.025 RESID 97 (Q): N 118.601 118.601 119.094 -0.493 RESID 97 (Q): HA 3.734 3.734 3.678 0.056 RESID 97 (Q): CA 59.011 59.011 59.225 -0.214 RESID 97 (Q): CB 28.425 28.425 28.473 -0.048 RESID 97 (Q): H 7.767 7.767 8.138 -0.371 RESID 98 (A): N 121.375 121.375 122.497 -1.122 RESID 98 (A): HA 2.748 2.748 3.029 -0.281 RESID 98 (A): CA 54.408 54.408 54.793 -0.385 RESID 98 (A): CB 20.084 20.084 18.324 1.760 RESID 98 (A): H 7.905 7.905 7.712 0.193 RESID 99 (L): N 118.409 118.409 118.876 -0.467 RESID 99 (L): HA 3.717 3.717 4.011 -0.294 RESID 99 (L): CA 57.529 57.529 57.195 0.334 RESID 99 (L): CB 40.714 40.714 41.332 -0.618 RESID 99 (L): H 7.938 7.938 8.284 -0.346 RESID 100 (R): N 119.771 119.771 119.320 0.451 RESID 100 (R): HA 4.107 4.107 3.769 0.338 RESID 100 (R): CA 59.182 59.182 59.528 -0.346 RESID 100 (R): CB 30.021 30.021 29.790 0.231 RESID 100 (R): H 8.248 8.248 8.287 -0.039 RESID 101 (A): N 119.288 119.288 119.201 0.087 RESID 101 (A): HA 3.983 3.983 4.139 -0.156 RESID 101 (A): CA 53.663 53.663 54.169 -0.506 RESID 101 (A): CB 17.946 17.946 18.278 -0.332 RESID 101 (A): H 7.324 7.324 7.157 0.167 RESID 102 (T): N 105.233 105.233 108.795 -3.562 RESID 102 (T): HA 4.429 4.429 4.225 0.204 RESID 102 (T): CA 60.535 60.535 62.495 -1.960 RESID 102 (T): CB 71.036 71.036 69.675 1.361 RESID 102 (T): H 7.113 7.113 7.844 -0.731 RESID 103 (N): N 119.293 119.293 119.847 -0.554 RESID 103 (N): HA 4.343 4.343 4.349 -0.006 RESID 103 (N): CA 54.462 54.462 54.262 0.200 RESID 103 (N): CB 36.960 36.960 36.959 0.001 RESID 103 (N): H 7.701 7.701 7.848 -0.147 RESID 104 (N): N 108.274 108.274 111.295 -3.021 RESID 104 (N): HA 3.956 3.956 4.298 -0.342 RESID 104 (N): CA 54.757 54.757 54.535 0.222 RESID 104 (N): CB 36.151 36.151 37.666 -1.515 RESID 104 (N): H 9.048 9.048 8.766 0.282 RESID 105 (N): N 118.458 118.458 118.469 -0.011 RESID 105 (N): HA 4.728 4.728 4.716 0.012 RESID 105 (N): CA 53.081 53.081 52.630 0.451 RESID 105 (N): CB 40.405 40.405 39.255 1.150 RESID 105 (N): H 7.061 7.061 7.540 -0.479 RESID 106 (L): N 128.727 128.727 128.190 0.537 RESID 106 (L): HA 3.732 3.732 3.988 -0.256 RESID 106 (L): CA 59.307 59.307 59.285 0.022 RESID 106 (L): CB 42.071 42.071 42.225 -0.154 RESID 106 (L): H 8.718 8.718 8.360 0.358 RESID 107 (E): N 117.325 117.325 118.046 -0.721 RESID 107 (E): HA 3.890 3.890 3.937 -0.047 RESID 107 (E): CA 60.871 60.871 60.245 0.625 RESID 107 (E): CB 28.881 28.881 28.570 0.312 RESID 107 (E): H 8.390 8.390 8.564 -0.174 RESID 108 (R): N 117.912 117.912 119.817 -1.905 RESID 108 (R): HA 4.265 4.265 4.120 0.145 RESID 108 (R): CA 58.748 58.748 58.637 0.111 RESID 108 (R): CB 30.650 30.650 29.950 0.700 RESID 108 (R): H 8.410 8.410 7.875 0.535 RESID 109 (A): N 127.124 127.124 123.335 3.789 RESID 109 (A): HA 3.900 3.900 4.094 -0.194 RESID 109 (A): CA 55.518 55.518 55.292 0.226 RESID 109 (A): CB 17.772 17.772 18.325 -0.553 RESID 109 (A): H 9.083 9.083 8.221 0.862 RESID 110 (L): N 118.715 118.715 119.005 -0.290 RESID 110 (L): HA 3.777 3.777 3.820 -0.043 RESID 110 (L): CA 57.997 57.997 58.154 -0.157 RESID 110 (L): CB 40.963 40.963 41.502 -0.538 RESID 110 (L): H 8.215 8.215 8.107 0.108 RESID 111 (D): N 118.516 118.516 120.026 -1.510 RESID 111 (D): HA 4.484 4.484 4.384 0.100 RESID 111 (D): CA 57.634 57.634 58.376 -0.742 RESID 111 (D): CB 41.026 41.026 40.898 0.128 RESID 111 (D): H 7.400 7.400 8.299 -0.899 RESID 112 (W): N 122.780 122.780 120.669 2.111 RESID 112 (W): HA 4.097 4.097 4.352 -0.255 RESID 112 (W): CA 62.365 62.365 61.042 1.323 RESID 112 (W): CB 29.490 29.490 29.802 -0.312 RESID 112 (W): H 8.525 8.525 8.334 0.191 RESID 113 (I): N 122.469 122.469 119.152 3.317 RESID 113 (I): HA 3.575 3.575 3.701 -0.126 RESID 113 (I): CA 66.239 66.239 64.926 1.313 RESID 113 (I): CB 37.688 37.688 37.451 0.237 RESID 113 (I): H 8.618 8.618 8.760 -0.142 RESID 114 (F): N 118.665 118.665 120.748 -2.083 RESID 114 (F): HA 4.386 4.386 4.256 0.130 RESID 114 (F): CA 60.111 60.111 60.222 -0.111 RESID 114 (F): CB 38.344 38.344 39.039 -0.695 RESID 114 (F): H 8.109 8.109 8.287 -0.178 RESID 115 (S): N 111.172 111.172 112.268 -1.096 RESID 115 (S): HA 4.333 4.333 4.226 0.107 RESID 115 (S): CA 58.593 58.593 58.706 -0.113 RESID 115 (S): CB 64.067 64.067 62.898 1.169 RESID 115 (S): H 7.723 7.723 7.393 0.330 RESID 116 (H): N 119.686 119.686 119.689 -0.003 RESID 116 (H): HA 4.749 4.749 4.634 0.115 RESID 116 (H): CA 54.476 54.476 53.029 1.446 RESID 116 (H): CB 27.310 27.310 29.739 -2.429 RESID 116 (H): H 7.407 7.407 7.575 -0.168 RESID 117 (P): HA 4.465 4.465 4.188 0.277 RESID 117 (P): CA 64.170 64.170 64.706 -0.536 RESID 117 (P): CB 31.939 31.939 32.325 -0.386 RESID 118 (E): N 119.986 119.986 112.744 7.242 RESID 118 (E): HA 4.338 4.338 4.383 -0.045 RESID 118 (E): CA 56.440 56.440 56.486 -0.046 RESID 118 (E): CB 29.469 29.469 30.300 -0.831 RESID 118 (E): H 8.667 8.667 8.177 0.490 RESID 119 (F): N 121.581 121.581 121.255 0.326 RESID 119 (F): HA 4.632 4.632 4.540 0.092 RESID 119 (F): CA 57.981 57.981 57.528 0.453 RESID 119 (F): CB 39.805 39.805 39.567 0.238 RESID 119 (F): H 8.054 8.054 7.934 0.120 RESID 120 (E): N 123.882 123.882 116.617 7.265 RESID 120 (E): HA 4.273 4.273 3.771 0.502 RESID 120 (E): CA 56.127 56.127 57.290 -1.163 RESID 120 (E): CB 30.789 30.789 29.043 1.746 RESID 120 (E): H 8.264 8.264 7.871 0.393 RESID 121 (E): N 122.504 122.504 120.680 1.824 RESID 121 (E): HA 4.213 4.213 4.289 -0.076 RESID 121 (E): CA 56.634 56.634 56.059 0.575 RESID 121 (E): CB 30.580 30.580 30.118 0.462 RESID 121 (E): H 8.398 8.398 8.237 0.161 RESID 122 (D): N 121.820 121.820 119.414 2.406 RESID 122 (D): HA 4.627 4.627 4.597 0.030 RESID 122 (D): CA 54.443 54.443 54.873 -0.430 RESID 122 (D): CB 41.237 41.237 40.723 0.514 RESID 122 (D): H 8.478 8.478 8.501 -0.023 RESID 123 (S): N 116.397 116.397 120.870 -4.473 RESID 123 (S): HA 4.392 4.392 4.571 -0.179 RESID 123 (S): CA 58.605 58.605 57.670 0.935 RESID 123 (S): CB 64.064 64.064 64.202 -0.138 RESID 123 (S): H 8.236 8.236 8.300 -0.064 RESID 124 (D): N 122.070 122.070 120.246 1.824 RESID 124 (D): HA 4.599 4.599 4.557 0.042 RESID 124 (D): CA 54.501 54.501 54.883 -0.383 RESID 124 (D): CB 41.106 41.106 40.643 0.463 RESID 124 (D): H 8.378 8.378 8.617 -0.239 RESID 125 (F): N 120.274 120.274 121.076 -0.802 RESID 125 (F): HA 4.623 4.623 4.617 0.006 RESID 125 (F): CA 57.913 57.913 58.264 -0.352 RESID 125 (F): CB 39.601 39.601 38.051 1.550 RESID 125 (F): H 8.049 8.049 7.784 0.265 N HA C CA CB H RESID 3 (D): -2.365 0.037 ----- -0.003 1.157 -0.680 RESID 4 (E): 5.650 -0.168 ----- 0.252 0.048 0.874 RESID 5 (S): -1.024 0.045 ----- 0.309 0.072 0.307 RESID 6 (S): 0.304 0.151 ----- -0.415 0.519 -0.506 RESID 7 (V): -1.731 -0.559 ----- 1.966 -0.021 -0.136 RESID 8 (M): -2.078 0.395 ----- -1.964 -0.606 -0.018 RESID 9 (Q): 0.805 0.022 ----- 0.409 0.501 0.057 RESID 10 (L): 1.471 0.250 ----- -0.108 1.860 -0.238 RESID 11 (A): 3.597 0.082 ----- 0.647 -0.869 0.452 RESID 12 (E): 2.797 -0.125 ----- 0.588 -0.429 0.271 RESID 13 (M): 0.423 -0.483 ----- 1.271 0.968 -0.342 RESID 14 (G): -4.302 ----- ----- -1.127 ----- 0.246 RESID 15 (F): 4.929 -0.187 ----- 1.126 -0.115 -1.008 RESID 16 (P): ----- 0.114 ----- -0.694 1.222 ----- RESID 17 (L): 3.339 -0.447 ----- 6.087 1.737 1.029 RESID 18 (E): -8.288 0.245 ----- -0.585 -0.818 1.330 RESID 19 (A): -2.138 0.034 ----- -0.361 0.191 -1.663 RESID 20 (C): -0.632 -0.362 ----- 2.465 1.671 -0.579 RESID 21 (R): -3.735 -0.261 ----- 0.584 0.286 0.265 RESID 22 (K): -0.744 -0.621 ----- 1.055 -0.037 -0.538 RESID 23 (A): -2.200 -0.571 ----- 0.124 2.248 0.101 RESID 24 (V): -2.148 -0.091 ----- -1.172 0.237 -1.384 RESID 25 (Y): -0.800 -0.222 ----- 0.813 0.099 0.391 RESID 26 (F): -2.451 0.090 ----- -0.223 -1.272 0.799 RESID 27 (T): -4.448 0.470 ----- -1.895 -0.149 -1.097 RESID 28 (G): -1.284 ----- ----- 1.873 ----- 0.149 RESID 29 (N): 2.543 0.053 ----- -0.666 0.357 -0.090 RESID 30 (M): 1.790 0.387 ----- -0.446 0.998 1.406 RESID 31 (G): 4.244 ----- ----- -0.096 ----- 0.949 RESID 32 (A): -1.543 -0.136 ----- 0.398 -0.112 0.293 RESID 33 (E): 0.946 -0.034 ----- 1.744 -0.427 0.053 RESID 34 (V): -2.570 0.130 ----- -0.792 0.074 0.276 RESID 35 (A): 1.101 0.057 ----- -0.072 1.528 -0.532 RESID 36 (F): 0.832 -0.027 ----- -0.695 -0.141 -0.118 RESID 37 (N): -3.427 0.103 ----- -0.010 -0.080 -0.402 RESID 38 (W): -2.000 -0.221 ----- 0.707 0.783 -0.304 RESID 39 (I): 0.124 -0.339 ----- 2.510 -1.955 -0.453 RESID 40 (I): -2.635 -0.064 ----- -0.883 -0.251 -0.511 RESID 41 (V): -2.536 -0.006 ----- -0.914 0.980 -0.532 RESID 42 (H): 0.100 -0.508 ----- 0.975 -0.892 -0.078 RESID 43 (M): 0.446 -2.586 ----- 0.595 0.241 -0.193 RESID 44 (E): -2.369 0.243 ----- -1.620 0.153 -0.158 RESID 45 (E): 2.451 -0.194 ----- 2.081 -1.031 0.261 RESID 46 (P): ----- 0.215 ----- -0.344 -0.201 ----- RESID 47 (D): -1.261 -0.050 ----- -0.215 -0.324 -0.006 RESID 48 (F): 2.511 0.207 ----- 1.749 0.784 -0.012 RESID 49 (A): -3.934 -0.397 ----- -0.395 -1.736 0.872 RESID 50 (E): 1.245 -0.343 ----- 1.466 -2.201 -0.771 RESID 51 (P): ----- -0.222 ----- 0.198 1.813 ----- RESID 52 (L): -0.765 -0.384 ----- 0.617 -0.598 0.599 RESID 53 (T): -0.683 0.269 ----- -1.588 0.867 -0.132 RESID 54 (M): -0.417 -0.186 ----- -0.480 0.559 0.040 RESID 55 (P): ----- -0.220 ----- 0.644 -0.546 ----- RESID 56 (G): 4.026 ----- ----- 0.684 ----- 0.701 RESID 57 (Y): 1.982 -0.654 ----- 0.269 -0.596 -0.146 RESID 58 (G): 4.286 ----- ----- 0.571 ----- 1.030 RESID 59 (G): 0.690 ----- ----- 0.785 ----- -0.427 RESID 60 (A): 1.486 -0.541 ----- 1.125 -0.326 0.262 RESID 61 (A): 1.134 0.061 ----- 0.637 0.740 0.238 RESID 62 (S): -1.241 -0.149 ----- 0.316 0.309 0.007 RESID 63 (A): -2.155 -0.327 ----- 1.014 -1.147 0.026 RESID 64 (G): -1.357 ----- ----- -0.059 ----- -0.254 RESID 65 (A): -2.112 -0.056 ----- 1.111 -0.522 -0.130 RESID 66 (S): 0.564 0.049 ----- 0.768 0.309 0.668 RESID 67 (V): -0.241 0.013 ----- -1.126 0.540 0.026 RESID 68 (F): 5.835 -0.002 ----- 1.640 3.201 0.757 RESID 69 (G): 1.068 ----- ----- 0.431 ----- 0.111 RESID 70 (A): 0.879 -0.394 ----- 1.969 -1.210 0.411 RESID 71 (S): -2.474 0.021 ----- 0.216 2.370 -0.373 RESID 72 (G): -2.347 ----- ----- -0.443 ----- -0.254 RESID 73 (L): -0.248 0.333 ----- -0.407 1.833 -0.098 RESID 74 (D): 1.594 -0.260 ----- 0.887 -1.737 -0.135 RESID 75 (N): -0.574 -0.090 ----- 0.497 -0.140 -0.340 RESID 76 (Q): 0.568 -0.129 ----- 0.043 -1.206 0.307 RESID 77 (P): ----- 0.003 ----- -0.709 0.266 ----- RESID 78 (P): ----- 0.030 ----- -0.245 0.167 ----- RESID 79 (E): 0.457 -0.012 ----- -0.833 0.147 0.141 RESID 80 (E): -2.471 0.031 ----- 0.304 -0.500 0.862 RESID 81 (I): -2.317 0.203 ----- -1.073 -1.118 -0.404 RESID 82 (V): 3.459 -0.513 ----- 0.946 0.575 -1.096 RESID 83 (A): -4.788 0.329 ----- -0.936 -0.125 0.562 RESID 84 (I): -0.125 0.141 ----- -0.510 0.085 -0.409 RESID 85 (I): 0.092 0.149 ----- 0.242 0.112 -1.217 RESID 86 (T): -1.855 0.380 ----- -0.378 -0.270 0.897 RESID 87 (S): 3.800 0.133 ----- 0.645 -0.236 0.103 RESID 88 (M): 1.578 0.124 ----- 0.309 0.651 -0.341 RESID 89 (G): 1.889 ----- ----- 0.279 ----- 0.534 RESID 90 (F): -1.578 -0.169 ----- 1.141 -1.225 -0.853 RESID 91 (Q): 0.397 -0.360 ----- 1.336 -1.821 0.406 RESID 92 (R): -3.567 -0.465 ----- 0.236 -0.378 0.191 RESID 93 (N): -2.430 -0.057 ----- 0.314 -0.697 0.572 RESID 94 (Q): 1.060 -0.145 ----- -0.380 0.654 -1.453 RESID 95 (A): -2.230 -0.224 ----- 0.501 1.103 -0.440 RESID 96 (I): -3.836 -0.059 ----- -0.469 -0.002 -0.025 RESID 97 (Q): -0.493 0.056 ----- -0.214 -0.048 -0.371 RESID 98 (A): -1.122 -0.281 ----- -0.385 1.760 0.193 RESID 99 (L): -0.467 -0.294 ----- 0.334 -0.618 -0.346 RESID 100 (R): 0.451 0.338 ----- -0.346 0.231 -0.039 RESID 101 (A): 0.087 -0.156 ----- -0.506 -0.332 0.167 RESID 102 (T): -3.562 0.204 ----- -1.960 1.361 -0.731 RESID 103 (N): -0.554 -0.006 ----- 0.200 0.001 -0.147 RESID 104 (N): -3.021 -0.342 ----- 0.222 -1.515 0.282 RESID 105 (N): -0.011 0.012 ----- 0.451 1.150 -0.479 RESID 106 (L): 0.537 -0.256 ----- 0.022 -0.154 0.358 RESID 107 (E): -0.721 -0.047 ----- 0.625 0.312 -0.174 RESID 108 (R): -1.905 0.145 ----- 0.111 0.700 0.535 RESID 109 (A): 3.789 -0.194 ----- 0.226 -0.553 0.862 RESID 110 (L): -0.290 -0.043 ----- -0.157 -0.538 0.108 RESID 111 (D): -1.510 0.100 ----- -0.742 0.128 -0.899 RESID 112 (W): 2.111 -0.255 ----- 1.323 -0.312 0.191 RESID 113 (I): 3.317 -0.126 ----- 1.313 0.237 -0.142 RESID 114 (F): -2.083 0.130 ----- -0.111 -0.695 -0.178 RESID 115 (S): -1.096 0.107 ----- -0.113 1.169 0.330 RESID 116 (H): -0.003 0.115 ----- 1.446 -2.429 -0.168 RESID 117 (P): ----- 0.277 ----- -0.536 -0.386 ----- RESID 118 (E): 7.242 -0.045 ----- -0.046 -0.831 0.490 RESID 119 (F): 0.326 0.092 ----- 0.453 0.238 0.120 RESID 120 (E): 7.265 0.502 ----- -1.163 1.746 0.393 RESID 121 (E): 1.824 -0.076 ----- 0.575 0.462 0.161 RESID 122 (D): 2.406 0.030 ----- -0.430 0.514 -0.023 RESID 123 (S): -4.473 -0.179 ----- 0.935 -0.138 -0.064 RESID 124 (D): 1.824 0.042 ----- -0.383 0.463 -0.239 RESID 125 (F): -0.802 0.006 ----- -0.352 1.550 0.265 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 117 Average Difference: 0.160 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 129 Average Difference: 0.067 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 124 Average Difference: -0.227 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.985 ppm Count: 114 Average Difference: -0.096 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 117 Average Difference: 0.006 +/- 0.557 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 122.610 -5.344 RESID 2 (I): HA 3.919 3.919 4.425 -0.506 RESID 2 (I): CA 60.653 60.653 60.297 0.356 RESID 2 (I): CB 41.029 41.029 39.611 1.418 RESID 2 (I): H 7.746 7.746 7.821 -0.075 RESID 3 (D): N 125.895 125.895 128.105 -2.210 RESID 3 (D): HA 4.606 4.606 4.512 0.094 RESID 3 (D): CA 54.349 54.349 54.290 0.059 RESID 3 (D): CB 41.214 41.214 40.922 0.292 RESID 3 (D): H 8.328 8.328 8.690 -0.362 RESID 4 (E): N 128.620 128.620 125.444 3.176 RESID 4 (E): HA 3.948 3.948 4.102 -0.154 RESID 4 (E): CA 58.981 58.981 58.331 0.650 RESID 4 (E): CB 29.631 29.631 29.544 0.087 RESID 4 (E): H 8.991 8.991 8.234 0.757 RESID 5 (S): N 115.342 115.342 116.320 -0.978 RESID 5 (S): HA 4.254 4.254 4.158 0.096 RESID 5 (S): CA 61.961 61.961 62.203 -0.242 RESID 5 (S): CB 62.222 62.222 62.880 -0.658 RESID 5 (S): H 8.634 8.634 8.566 0.068 RESID 6 (S): N 119.418 119.418 117.408 2.010 RESID 6 (S): HA 4.354 4.354 4.220 0.134 RESID 6 (S): CA 61.729 61.729 61.662 0.067 RESID 6 (S): CB 63.366 63.366 62.962 0.404 RESID 6 (S): H 7.670 7.670 7.958 -0.288 RESID 7 (V): N 120.774 120.774 123.576 -2.802 RESID 7 (V): HA 3.234 3.234 3.901 -0.667 RESID 7 (V): CA 67.151 67.151 65.070 2.081 RESID 7 (V): CB 31.792 31.792 31.713 0.079 RESID 7 (V): H 7.286 7.286 7.767 -0.481 RESID 8 (M): N 116.159 116.159 118.584 -2.425 RESID 8 (M): HA 4.356 4.356 4.029 0.327 RESID 8 (M): CA 57.482 57.482 59.558 -2.076 RESID 8 (M): CB 31.341 31.341 32.198 -0.857 RESID 8 (M): H 8.244 8.244 8.374 -0.130 RESID 9 (Q): N 119.708 119.708 119.581 0.127 RESID 9 (Q): HA 4.101 4.101 4.127 -0.026 RESID 9 (Q): CA 59.331 59.331 58.880 0.451 RESID 9 (Q): CB 28.880 28.880 28.685 0.195 RESID 9 (Q): H 7.855 7.855 7.847 0.008 RESID 10 (L): N 118.986 118.986 119.467 -0.481 RESID 10 (L): HA 4.463 4.463 4.250 0.213 RESID 10 (L): CA 57.438 57.438 57.360 0.078 RESID 10 (L): CB 42.943 42.943 41.732 1.211 RESID 10 (L): H 7.432 7.432 7.738 -0.306 RESID 11 (A): N 125.146 125.146 122.062 3.084 RESID 11 (A): HA 4.411 4.411 4.587 -0.176 RESID 11 (A): CA 55.259 55.259 54.691 0.567 RESID 11 (A): CB 17.734 17.734 18.531 -0.797 RESID 11 (A): H 8.797 8.797 8.539 0.258 RESID 12 (E): N 119.871 119.871 118.136 1.735 RESID 12 (E): HA 4.117 4.117 4.159 -0.042 RESID 12 (E): CA 58.473 58.473 58.964 -0.491 RESID 12 (E): CB 29.531 29.531 29.523 0.007 RESID 12 (E): H 8.178 8.178 8.682 -0.504 RESID 13 (M): N 116.292 116.292 111.851 4.441 RESID 13 (M): HA 4.296 4.296 4.494 -0.198 RESID 13 (M): CA 56.797 56.797 55.638 1.159 RESID 13 (M): CB 33.221 33.221 33.169 0.052 RESID 13 (M): H 7.619 7.619 7.275 0.344 RESID 14 (G): N 104.580 104.580 107.827 -3.247 RESID 14 (G): CA 44.860 44.860 44.534 0.326 RESID 14 (G): H 7.873 7.873 7.824 0.049 RESID 15 (F): N 118.802 118.802 118.937 -0.135 RESID 15 (F): HA 5.017 5.017 4.754 0.263 RESID 15 (F): CA 56.352 56.352 55.057 1.295 RESID 15 (F): CB 39.395 39.395 42.092 -2.697 RESID 15 (F): H 6.623 6.623 7.583 -0.961 RESID 16 (P): HA 4.530 4.530 4.535 -0.005 RESID 16 (P): CA 63.064 63.064 63.295 -0.231 RESID 16 (P): CB 32.293 32.293 30.132 2.161 RESID 17 (L): N 128.389 128.389 124.213 4.176 RESID 17 (L): HA 3.945 3.945 4.622 -0.677 RESID 17 (L): CA 59.601 59.601 53.576 6.025 RESID 17 (L): CB 42.248 42.248 40.107 2.141 RESID 17 (L): H 9.041 9.041 8.217 0.824 RESID 18 (E): N 114.837 114.837 123.587 -8.750 RESID 18 (E): HA 4.067 4.067 3.892 0.175 RESID 18 (E): CA 59.139 59.139 59.531 -0.392 RESID 18 (E): CB 28.874 28.874 29.640 -0.766 RESID 18 (E): H 9.267 9.267 8.179 1.088 RESID 19 (A): N 119.137 119.137 121.387 -2.250 RESID 19 (A): HA 3.918 3.918 4.135 -0.217 RESID 19 (A): CA 54.872 54.872 55.145 -0.272 RESID 19 (A): CB 17.972 17.972 18.011 -0.039 RESID 19 (A): H 6.838 6.838 8.580 -1.742 RESID 20 (C): N 116.877 116.877 117.970 -1.093 RESID 20 (C): HA 3.891 3.891 4.264 -0.373 RESID 20 (C): CA 63.356 63.356 61.748 1.608 RESID 20 (C): CB 28.018 28.018 26.371 1.647 RESID 20 (C): H 7.610 7.610 8.434 -0.824 RESID 21 (R): N 117.434 117.434 120.753 -3.319 RESID 21 (R): HA 3.696 3.696 3.943 -0.247 RESID 21 (R): CA 60.192 60.192 59.988 0.204 RESID 21 (R): CB 30.175 30.175 30.005 0.170 RESID 21 (R): H 7.965 7.965 7.726 0.239 RESID 22 (K): N 117.667 117.667 118.899 -1.232 RESID 22 (K): HA 3.412 3.412 4.123 -0.711 RESID 22 (K): CA 60.181 60.181 59.172 1.009 RESID 22 (K): CB 32.085 32.085 32.307 -0.222 RESID 22 (K): H 7.392 7.392 8.245 -0.853 RESID 23 (A): N 120.670 120.670 123.263 -2.593 RESID 23 (A): HA 3.015 3.015 3.528 -0.513 RESID 23 (A): CA 54.845 54.845 54.792 0.053 RESID 23 (A): CB 19.900 19.900 17.900 2.000 RESID 23 (A): H 8.043 8.043 7.989 0.054 RESID 24 (V): N 117.629 117.629 119.580 -1.951 RESID 24 (V): HA 3.510 3.510 3.597 -0.087 RESID 24 (V): CA 65.665 65.665 66.662 -0.997 RESID 24 (V): CB 32.009 32.009 31.678 0.331 RESID 24 (V): H 7.381 7.381 8.746 -1.365 RESID 25 (Y): N 120.392 120.392 121.862 -1.470 RESID 25 (Y): HA 3.860 3.860 4.070 -0.210 RESID 25 (Y): CA 62.098 62.098 60.840 1.258 RESID 25 (Y): CB 38.735 38.735 38.409 0.326 RESID 25 (Y): H 8.029 8.029 7.743 0.286 RESID 26 (F): N 116.460 116.460 118.243 -1.783 RESID 26 (F): HA 4.181 4.181 3.834 0.347 RESID 26 (F): CA 60.345 60.345 60.221 0.124 RESID 26 (F): CB 37.917 37.917 39.052 -1.135 RESID 26 (F): H 9.102 9.102 8.140 0.962 RESID 27 (T): N 106.212 106.212 109.438 -3.226 RESID 27 (T): HA 4.477 4.477 3.957 0.520 RESID 27 (T): CA 61.195 61.195 62.663 -1.468 RESID 27 (T): CB 69.061 69.061 69.088 -0.027 RESID 27 (T): H 7.050 7.050 7.921 -0.871 RESID 28 (G): N 107.275 107.275 109.907 -2.632 RESID 28 (G): CA 46.575 46.575 45.029 1.546 RESID 28 (G): H 7.278 7.278 7.302 -0.024 RESID 29 (N): N 118.189 118.189 116.184 2.005 RESID 29 (N): HA 4.342 4.342 4.264 0.078 RESID 29 (N): CA 53.614 53.614 53.917 -0.303 RESID 29 (N): CB 37.302 37.302 37.444 -0.142 RESID 29 (N): H 8.704 8.704 8.480 0.224 RESID 30 (M): N 119.241 119.241 119.055 0.186 RESID 30 (M): HA 4.791 4.791 4.586 0.205 RESID 30 (M): CA 53.943 53.943 53.419 0.524 RESID 30 (M): CB 33.263 33.263 31.306 1.957 RESID 30 (M): H 8.921 8.921 7.898 1.023 RESID 31 (G): N 109.623 109.623 107.332 2.291 RESID 31 (G): CA 44.151 44.151 44.615 -0.464 RESID 31 (G): H 8.349 8.349 7.462 0.887 RESID 32 (A): N 121.096 121.096 122.775 -1.679 RESID 32 (A): HA 3.980 3.980 4.119 -0.139 RESID 32 (A): CA 55.192 55.192 54.548 0.644 RESID 32 (A): CB 19.058 19.058 19.108 -0.050 RESID 32 (A): H 8.899 8.899 8.583 0.316 RESID 33 (E): N 119.428 119.428 118.716 0.712 RESID 33 (E): HA 4.095 4.095 4.033 0.062 RESID 33 (E): CA 60.864 60.864 59.310 1.554 RESID 33 (E): CB 28.661 28.661 28.848 -0.187 RESID 33 (E): H 8.705 8.705 8.623 0.082 RESID 34 (V): N 117.216 117.216 119.618 -2.402 RESID 34 (V): HA 4.062 4.062 3.853 0.209 RESID 34 (V): CA 65.178 65.178 66.197 -1.019 RESID 34 (V): CB 31.684 31.684 31.355 0.329 RESID 34 (V): H 8.178 8.178 7.763 0.415 RESID 35 (A): N 123.635 123.635 122.850 0.785 RESID 35 (A): HA 4.289 4.289 4.301 -0.012 RESID 35 (A): CA 54.787 54.787 55.034 -0.247 RESID 35 (A): CB 19.794 19.794 18.267 1.527 RESID 35 (A): H 7.178 7.178 7.681 -0.503 RESID 36 (F): N 120.976 120.976 119.915 1.061 RESID 36 (F): HA 4.079 4.079 4.102 -0.023 RESID 36 (F): CA 61.339 61.339 61.911 -0.572 RESID 36 (F): CB 38.952 38.952 39.330 -0.378 RESID 36 (F): H 8.832 8.832 8.908 -0.076 RESID 37 (N): N 114.823 114.823 117.738 -2.915 RESID 37 (N): HA 4.318 4.318 4.299 0.019 RESID 37 (N): CA 56.379 56.379 56.951 -0.572 RESID 37 (N): CB 38.288 38.288 38.467 -0.179 RESID 37 (N): H 7.591 7.591 8.122 -0.531 RESID 38 (W): N 119.984 119.984 122.520 -2.536 RESID 38 (W): HA 4.191 4.191 4.371 -0.180 RESID 38 (W): CA 62.279 62.279 61.454 0.825 RESID 38 (W): CB 30.545 30.545 29.671 0.874 RESID 38 (W): H 7.630 7.630 8.372 -0.742 RESID 39 (I): N 121.183 121.183 120.981 0.202 RESID 39 (I): HA 3.647 3.647 3.897 -0.250 RESID 39 (I): CA 65.651 65.651 63.300 2.351 RESID 39 (I): CB 36.375 36.375 38.334 -1.959 RESID 39 (I): H 8.017 8.017 8.492 -0.475 RESID 40 (I): N 115.084 115.084 115.724 -0.640 RESID 40 (I): HA 3.665 3.665 3.792 -0.127 RESID 40 (I): CA 63.224 63.224 63.472 -0.249 RESID 40 (I): CB 36.681 36.681 37.041 -0.360 RESID 40 (I): H 7.474 7.474 7.426 0.048 RESID 41 (V): N 116.045 116.045 118.150 -2.105 RESID 41 (V): HA 3.661 3.661 3.633 0.028 RESID 41 (V): CA 64.452 64.452 65.424 -0.972 RESID 41 (V): CB 32.156 32.156 31.371 0.785 RESID 41 (V): H 7.054 7.054 7.415 -0.361 RESID 42 (H): N 115.595 115.595 117.621 -2.026 RESID 42 (H): HA 4.098 4.098 4.467 -0.369 RESID 42 (H): CA 57.365 57.365 55.877 1.488 RESID 42 (H): CB 28.251 28.251 29.702 -1.451 RESID 42 (H): H 7.353 7.353 7.643 -0.290 RESID 43 (M): N 117.495 117.495 117.848 -0.353 RESID 43 (M): HA 2.064 2.064 4.307 -2.243 RESID 43 (M): CA 57.980 57.980 58.191 -0.212 RESID 43 (M): CB 32.258 32.258 32.210 0.048 RESID 43 (M): H 7.373 7.373 7.619 -0.246 RESID 44 (E): N 116.844 116.844 117.006 -0.162 RESID 44 (E): HA 4.346 4.346 4.076 0.270 RESID 44 (E): CA 55.838 55.838 56.544 -0.705 RESID 44 (E): CB 29.351 29.351 28.666 0.685 RESID 44 (E): H 8.102 8.102 7.971 0.131 RESID 45 (E): N 121.925 121.925 121.494 0.431 RESID 45 (E): HA 4.426 4.426 4.503 -0.077 RESID 45 (E): CA 55.141 55.141 53.174 1.967 RESID 45 (E): CB 28.513 28.513 28.756 -0.243 RESID 45 (E): H 7.853 7.853 7.241 0.612 RESID 46 (P): HA 4.440 4.440 4.294 0.146 RESID 46 (P): CA 65.070 65.070 65.436 -0.366 RESID 46 (P): CB 31.850 31.850 32.240 -0.390 RESID 47 (D): N 115.051 115.051 114.694 0.357 RESID 47 (D): HA 4.686 4.686 4.699 -0.013 RESID 47 (D): CA 52.841 52.841 52.922 -0.081 RESID 47 (D): CB 39.711 39.711 40.778 -1.067 RESID 47 (D): H 8.437 8.437 8.551 -0.114 RESID 48 (F): N 122.693 122.693 119.290 3.403 RESID 48 (F): HA 4.522 4.522 4.403 0.119 RESID 48 (F): CA 60.887 60.887 59.050 1.837 RESID 48 (F): CB 40.495 40.495 39.120 1.375 RESID 48 (F): H 7.695 7.695 7.581 0.114 RESID 49 (A): N 117.185 117.185 122.279 -5.094 RESID 49 (A): HA 4.099 4.099 4.372 -0.273 RESID 49 (A): CA 51.211 51.211 53.476 -2.265 RESID 49 (A): CB 19.067 19.067 19.510 -0.443 RESID 49 (A): H 8.643 8.643 7.974 0.669 RESID 50 (E): N 119.707 119.707 116.524 3.183 RESID 50 (E): HA 4.412 4.412 4.714 -0.302 RESID 50 (E): CA 54.755 54.755 53.127 1.628 RESID 50 (E): CB 29.274 29.274 32.609 -3.335 RESID 50 (E): H 7.412 7.412 8.240 -0.828 RESID 51 (P): HA 4.315 4.315 4.425 -0.110 RESID 51 (P): CA 62.863 62.863 63.002 -0.139 RESID 51 (P): CB 32.408 32.408 32.025 0.383 RESID 52 (L): N 123.507 123.507 126.569 -3.062 RESID 52 (L): HA 4.210 4.210 4.159 0.051 RESID 52 (L): CA 55.217 55.217 56.451 -1.234 RESID 52 (L): CB 42.918 42.918 39.713 3.205 RESID 52 (L): H 8.475 8.475 9.023 -0.548 RESID 53 (T): N 119.005 119.005 119.651 -0.646 RESID 53 (T): HA 4.292 4.292 4.594 -0.302 RESID 53 (T): CA 61.478 61.478 61.057 0.421 RESID 53 (T): CB 69.752 69.752 69.406 0.346 RESID 53 (T): H 8.371 8.371 7.979 0.392 RESID 54 (M): N 124.439 124.439 121.042 3.397 RESID 54 (M): HA 4.651 4.651 4.798 -0.147 RESID 54 (M): CA 53.235 53.235 54.375 -1.140 RESID 54 (M): CB 32.605 32.605 32.118 0.486 RESID 54 (M): H 8.264 8.264 7.884 0.380 RESID 55 (P): HA 4.368 4.368 4.641 -0.273 RESID 55 (P): CA 63.668 63.668 62.690 0.978 RESID 55 (P): CB 32.038 32.038 31.947 0.091 RESID 56 (G): N 109.663 109.663 107.917 1.746 RESID 56 (G): CA 45.314 45.314 44.887 0.427 RESID 56 (G): H 8.461 8.461 7.268 1.193 RESID 57 (Y): N 120.317 120.317 123.505 -3.188 RESID 57 (Y): HA 4.528 4.528 4.759 -0.231 RESID 57 (Y): CA 58.132 58.132 56.664 1.468 RESID 57 (Y): CB 38.958 38.958 38.961 -0.003 RESID 57 (Y): H 8.033 8.033 8.424 -0.391 RESID 58 (G): N 111.694 111.694 109.877 1.817 RESID 58 (G): CA 45.489 45.489 44.778 0.711 RESID 58 (G): H 8.423 8.423 7.801 0.622 RESID 59 (G): N 108.403 108.403 109.689 -1.286 RESID 59 (G): CA 45.210 45.210 44.509 0.701 RESID 59 (G): H 7.871 7.871 7.948 -0.077 RESID 60 (A): N 123.835 123.835 123.024 0.811 RESID 60 (A): HA 4.294 4.294 4.101 0.193 RESID 60 (A): CA 52.710 52.710 52.226 0.484 RESID 60 (A): CB 19.353 19.353 18.894 0.459 RESID 60 (A): H 8.207 8.207 8.095 0.112 RESID 61 (A): N 123.032 123.032 122.368 0.664 RESID 61 (A): HA 4.316 4.316 4.463 -0.147 RESID 61 (A): CA 52.751 52.751 51.505 1.246 RESID 61 (A): CB 19.096 19.096 20.379 -1.283 RESID 61 (A): H 8.331 8.331 8.085 0.246 RESID 62 (S): N 114.625 114.625 117.459 -2.834 RESID 62 (S): HA 4.406 4.406 4.598 -0.192 RESID 62 (S): CA 58.283 58.283 58.090 0.193 RESID 62 (S): CB 63.858 63.858 63.236 0.622 RESID 62 (S): H 8.158 8.158 8.284 -0.126 RESID 63 (A): N 125.890 125.890 128.347 -2.457 RESID 63 (A): HA 4.314 4.314 4.445 -0.131 RESID 63 (A): CA 52.926 52.926 51.800 1.126 RESID 63 (A): CB 19.216 19.216 19.809 -0.593 RESID 63 (A): H 8.294 8.294 8.471 -0.177 RESID 64 (G): N 107.980 107.980 108.323 -0.343 RESID 64 (G): CA 45.324 45.324 45.541 -0.217 RESID 64 (G): H 8.321 8.321 8.280 0.041 RESID 65 (A): N 123.524 123.524 125.111 -1.587 RESID 65 (A): HA 4.330 4.330 4.537 -0.207 RESID 65 (A): CA 52.589 52.589 51.104 1.485 RESID 65 (A): CB 19.438 19.438 20.135 -0.697 RESID 65 (A): H 8.088 8.088 8.143 -0.055 RESID 66 (S): N 115.072 115.072 116.960 -1.888 RESID 66 (S): HA 4.442 4.442 4.372 0.070 RESID 66 (S): CA 58.334 58.334 58.669 -0.335 RESID 66 (S): CB 63.804 63.804 63.178 0.626 RESID 66 (S): H 8.297 8.297 8.314 -0.017 RESID 67 (V): N 121.228 121.228 123.864 -2.636 RESID 67 (V): HA 4.075 4.075 4.334 -0.259 RESID 67 (V): CA 62.417 62.417 61.415 1.002 RESID 67 (V): CB 32.611 32.611 30.633 1.978 RESID 67 (V): H 8.007 8.007 8.555 -0.548 RESID 68 (F): N 123.068 123.068 120.262 2.806 RESID 68 (F): HA 4.618 4.618 4.222 0.396 RESID 68 (F): CA 57.981 57.981 58.820 -0.839 RESID 68 (F): CB 39.618 39.618 39.134 0.484 RESID 68 (F): H 8.255 8.255 7.576 0.679 RESID 69 (G): N 110.709 110.709 110.654 0.055 RESID 69 (G): CA 45.339 45.339 44.379 0.960 RESID 69 (G): H 8.234 8.234 7.486 0.748 RESID 70 (A): N 123.857 123.857 121.955 1.902 RESID 70 (A): HA 4.348 4.348 4.432 -0.084 RESID 70 (A): CA 52.626 52.626 51.777 0.849 RESID 70 (A): CB 19.386 19.386 19.339 0.047 RESID 70 (A): H 8.140 8.140 8.137 0.003 RESID 71 (S): N 115.019 115.019 122.424 -7.405 RESID 71 (S): HA 4.441 4.441 4.317 0.124 RESID 71 (S): CA 58.592 58.592 57.715 0.877 RESID 71 (S): CB 63.975 63.975 62.257 1.718 RESID 71 (S): H 8.379 8.379 8.779 -0.400 RESID 72 (G): N 110.640 110.640 109.957 0.683 RESID 72 (G): CA 45.546 45.546 45.147 0.399 RESID 72 (G): H 8.395 8.395 7.747 0.648 RESID 73 (L): N 121.191 121.191 121.604 -0.413 RESID 73 (L): HA 4.319 4.319 4.407 -0.088 RESID 73 (L): CA 55.292 55.292 54.709 0.583 RESID 73 (L): CB 42.355 42.355 41.949 0.406 RESID 73 (L): H 8.088 8.088 8.155 -0.067 RESID 74 (D): N 120.099 120.099 121.819 -1.720 RESID 74 (D): HA 4.549 4.549 4.723 -0.174 RESID 74 (D): CA 54.451 54.451 54.646 -0.195 RESID 74 (D): CB 41.071 41.071 41.049 0.022 RESID 74 (D): H 8.312 8.312 7.992 0.320 RESID 75 (N): N 118.544 118.544 121.870 -3.326 RESID 75 (N): HA 4.627 4.627 4.690 -0.063 RESID 75 (N): CA 53.043 53.043 52.740 0.303 RESID 75 (N): CB 38.723 38.723 39.263 -0.540 RESID 75 (N): H 8.254 8.254 8.477 -0.223 RESID 76 (Q): N 121.475 121.475 120.206 1.269 RESID 76 (Q): HA 4.527 4.527 4.750 -0.223 RESID 76 (Q): CA 53.613 53.613 52.819 0.794 RESID 76 (Q): CB 28.697 28.697 30.423 -1.726 RESID 76 (Q): H 8.228 8.228 7.899 0.329 RESID 77 (P): HA 4.566 4.566 4.457 0.109 RESID 77 (P): CA 61.219 61.219 62.006 -0.787 RESID 77 (P): CB 31.453 31.453 31.273 0.180 RESID 78 (P): HA 4.449 4.449 4.433 0.016 RESID 78 (P): CA 62.743 62.743 63.031 -0.288 RESID 78 (P): CB 32.168 32.168 31.891 0.277 RESID 79 (E): N 127.716 127.716 126.352 1.364 RESID 79 (E): HA 3.843 3.843 3.816 0.027 RESID 79 (E): CA 59.074 59.074 59.814 -0.740 RESID 79 (E): CB 28.921 28.921 28.896 0.025 RESID 79 (E): H 9.073 9.073 8.868 0.205 RESID 80 (E): N 117.579 117.579 120.339 -2.760 RESID 80 (E): HA 4.120 4.120 4.103 0.017 RESID 80 (E): CA 59.468 59.468 59.166 0.301 RESID 80 (E): CB 28.680 28.680 29.159 -0.478 RESID 80 (E): H 9.604 9.604 8.762 0.842 RESID 81 (I): N 117.488 117.488 119.664 -2.176 RESID 81 (I): HA 4.068 4.068 3.872 0.196 RESID 81 (I): CA 63.261 63.261 64.334 -1.073 RESID 81 (I): CB 37.248 37.248 38.389 -1.141 RESID 81 (I): H 7.172 7.172 7.597 -0.425 RESID 82 (V): N 121.739 121.739 118.569 3.170 RESID 82 (V): HA 3.143 3.143 3.657 -0.514 RESID 82 (V): CA 67.507 67.507 66.575 0.932 RESID 82 (V): CB 31.816 31.816 31.269 0.547 RESID 82 (V): H 7.591 7.591 8.619 -1.028 RESID 83 (A): N 118.311 118.311 123.059 -4.748 RESID 83 (A): HA 4.341 4.341 4.018 0.323 RESID 83 (A): CA 54.186 54.186 55.144 -0.958 RESID 83 (A): CB 18.026 18.026 18.199 -0.173 RESID 83 (A): H 8.260 8.260 7.810 0.450 RESID 84 (I): N 119.780 119.780 119.693 0.087 RESID 84 (I): HA 3.737 3.737 3.597 0.140 RESID 84 (I): CA 65.095 65.095 65.579 -0.484 RESID 84 (I): CB 38.070 38.070 37.995 0.075 RESID 84 (I): H 7.298 7.298 7.718 -0.420 RESID 85 (I): N 119.424 119.424 119.155 0.269 RESID 85 (I): HA 3.884 3.884 3.753 0.131 RESID 85 (I): CA 66.207 66.207 65.928 0.279 RESID 85 (I): CB 38.043 38.043 37.948 0.095 RESID 85 (I): H 7.426 7.426 8.619 -1.193 RESID 86 (T): N 112.538 112.538 114.196 -1.658 RESID 86 (T): HA 4.669 4.669 4.335 0.334 RESID 86 (T): CA 64.995 64.995 65.188 -0.193 RESID 86 (T): CB 68.293 68.293 68.528 -0.235 RESID 86 (T): H 9.097 9.097 8.219 0.878 RESID 87 (S): N 120.681 120.681 116.985 3.696 RESID 87 (S): HA 4.397 4.397 4.301 0.096 RESID 87 (S): CA 61.715 61.715 60.834 0.881 RESID 87 (S): CB 62.804 62.804 62.968 -0.164 RESID 87 (S): H 8.250 8.250 8.240 0.010 RESID 88 (M): N 119.753 119.753 118.297 1.456 RESID 88 (M): HA 4.399 4.399 4.315 0.084 RESID 88 (M): CA 56.596 56.596 55.815 0.781 RESID 88 (M): CB 33.330 33.330 32.663 0.667 RESID 88 (M): H 7.550 7.550 7.785 -0.235 RESID 89 (G): N 105.282 105.282 103.487 1.795 RESID 89 (G): CA 44.767 44.767 44.627 0.140 RESID 89 (G): H 7.866 7.866 7.496 0.370 RESID 90 (F): N 118.182 118.182 120.619 -2.437 RESID 90 (F): HA 4.721 4.721 4.916 -0.195 RESID 90 (F): CA 57.670 57.670 56.302 1.368 RESID 90 (F): CB 39.706 39.706 40.224 -0.518 RESID 90 (F): H 6.675 6.675 7.638 -0.963 RESID 91 (Q): N 118.581 118.581 117.752 0.829 RESID 91 (Q): HA 4.356 4.356 4.679 -0.323 RESID 91 (Q): CA 55.485 55.485 54.236 1.249 RESID 91 (Q): CB 29.969 29.969 31.701 -1.732 RESID 91 (Q): H 8.854 8.854 8.558 0.296 RESID 92 (R): N 124.037 124.037 127.125 -3.088 RESID 92 (R): HA 3.624 3.624 4.096 -0.472 RESID 92 (R): CA 60.847 60.847 60.571 0.276 RESID 92 (R): CB 29.579 29.579 29.902 -0.323 RESID 92 (R): H 9.124 9.124 8.895 0.229 RESID 93 (N): N 115.060 115.060 117.712 -2.652 RESID 93 (N): HA 4.395 4.395 4.492 -0.097 RESID 93 (N): CA 56.562 56.562 56.138 0.424 RESID 93 (N): CB 37.059 37.059 37.584 -0.525 RESID 93 (N): H 9.117 9.117 8.537 0.580 RESID 94 (Q): N 119.980 119.980 119.246 0.734 RESID 94 (Q): HA 3.933 3.933 4.078 -0.145 RESID 94 (Q): CA 58.775 58.775 59.172 -0.397 RESID 94 (Q): CB 29.075 29.075 28.462 0.613 RESID 94 (Q): H 7.033 7.033 8.507 -1.474 RESID 95 (A): N 120.823 120.823 122.785 -1.962 RESID 95 (A): HA 3.761 3.761 4.023 -0.262 RESID 95 (A): CA 55.680 55.680 55.164 0.516 RESID 95 (A): CB 19.601 19.601 18.502 1.099 RESID 95 (A): H 7.996 7.996 8.360 -0.364 RESID 96 (I): N 116.250 116.250 120.286 -4.036 RESID 96 (I): HA 3.420 3.420 3.526 -0.106 RESID 96 (I): CA 65.611 65.611 66.086 -0.475 RESID 96 (I): CB 37.869 37.869 37.908 -0.039 RESID 96 (I): H 8.408 8.408 8.335 0.073 RESID 97 (Q): N 118.601 118.601 119.293 -0.692 RESID 97 (Q): HA 3.734 3.734 3.816 -0.082 RESID 97 (Q): CA 59.011 59.011 59.446 -0.435 RESID 97 (Q): CB 28.425 28.425 28.677 -0.252 RESID 97 (Q): H 7.767 7.767 8.144 -0.377 RESID 98 (A): N 121.375 121.375 122.754 -1.379 RESID 98 (A): HA 2.748 2.748 3.782 -1.034 RESID 98 (A): CA 54.408 54.408 55.124 -0.716 RESID 98 (A): CB 20.084 20.084 18.434 1.650 RESID 98 (A): H 7.905 7.905 7.884 0.021 RESID 99 (L): N 118.409 118.409 118.908 -0.499 RESID 99 (L): HA 3.717 3.717 4.030 -0.313 RESID 99 (L): CA 57.529 57.529 57.212 0.317 RESID 99 (L): CB 40.714 40.714 41.369 -0.655 RESID 99 (L): H 7.938 7.938 8.371 -0.433 RESID 100 (R): N 119.771 119.771 119.597 0.174 RESID 100 (R): HA 4.107 4.107 3.842 0.265 RESID 100 (R): CA 59.182 59.182 59.397 -0.214 RESID 100 (R): CB 30.021 30.021 29.864 0.157 RESID 100 (R): H 8.248 8.248 8.344 -0.096 RESID 101 (A): N 119.288 119.288 119.247 0.041 RESID 101 (A): HA 3.983 3.983 3.930 0.053 RESID 101 (A): CA 53.663 53.663 54.107 -0.444 RESID 101 (A): CB 17.946 17.946 17.605 0.341 RESID 101 (A): H 7.324 7.324 7.336 -0.012 RESID 102 (T): N 105.233 105.233 109.096 -3.863 RESID 102 (T): HA 4.429 4.429 4.085 0.344 RESID 102 (T): CA 60.535 60.535 62.657 -2.122 RESID 102 (T): CB 71.036 71.036 69.460 1.576 RESID 102 (T): H 7.113 7.113 7.888 -0.775 RESID 103 (N): N 119.293 119.293 119.843 -0.550 RESID 103 (N): HA 4.343 4.343 4.266 0.077 RESID 103 (N): CA 54.462 54.462 54.188 0.274 RESID 103 (N): CB 36.960 36.960 37.600 -0.640 RESID 103 (N): H 7.701 7.701 7.723 -0.022 RESID 104 (N): N 108.274 108.274 111.073 -2.799 RESID 104 (N): HA 3.956 3.956 4.223 -0.267 RESID 104 (N): CA 54.757 54.757 54.756 0.001 RESID 104 (N): CB 36.151 36.151 36.959 -0.808 RESID 104 (N): H 9.048 9.048 8.713 0.335 RESID 105 (N): N 118.458 118.458 118.408 0.050 RESID 105 (N): HA 4.728 4.728 4.737 -0.009 RESID 105 (N): CA 53.081 53.081 52.839 0.242 RESID 105 (N): CB 40.405 40.405 39.016 1.389 RESID 105 (N): H 7.061 7.061 7.563 -0.502 RESID 106 (L): N 128.727 128.727 127.760 0.967 RESID 106 (L): HA 3.732 3.732 3.949 -0.217 RESID 106 (L): CA 59.307 59.307 59.245 0.062 RESID 106 (L): CB 42.071 42.071 42.195 -0.124 RESID 106 (L): H 8.718 8.718 8.351 0.367 RESID 107 (E): N 117.325 117.325 118.113 -0.788 RESID 107 (E): HA 3.890 3.890 3.961 -0.071 RESID 107 (E): CA 60.871 60.871 59.969 0.902 RESID 107 (E): CB 28.881 28.881 28.624 0.257 RESID 107 (E): H 8.390 8.390 8.750 -0.360 RESID 108 (R): N 117.912 117.912 120.431 -2.519 RESID 108 (R): HA 4.265 4.265 4.256 0.009 RESID 108 (R): CA 58.748 58.748 58.360 0.388 RESID 108 (R): CB 30.650 30.650 29.796 0.854 RESID 108 (R): H 8.410 8.410 8.243 0.167 RESID 109 (A): N 127.124 127.124 123.527 3.597 RESID 109 (A): HA 3.900 3.900 4.104 -0.204 RESID 109 (A): CA 55.518 55.518 55.303 0.215 RESID 109 (A): CB 17.772 17.772 18.348 -0.576 RESID 109 (A): H 9.083 9.083 8.241 0.842 RESID 110 (L): N 118.715 118.715 119.010 -0.295 RESID 110 (L): HA 3.777 3.777 3.792 -0.015 RESID 110 (L): CA 57.997 57.997 58.158 -0.161 RESID 110 (L): CB 40.963 40.963 41.434 -0.471 RESID 110 (L): H 8.215 8.215 8.247 -0.032 RESID 111 (D): N 118.516 118.516 119.921 -1.405 RESID 111 (D): HA 4.484 4.484 4.381 0.103 RESID 111 (D): CA 57.634 57.634 58.303 -0.670 RESID 111 (D): CB 41.026 41.026 40.956 0.070 RESID 111 (D): H 7.400 7.400 8.275 -0.875 RESID 112 (W): N 122.780 122.780 120.340 2.440 RESID 112 (W): HA 4.097 4.097 4.395 -0.298 RESID 112 (W): CA 62.365 62.365 60.991 1.374 RESID 112 (W): CB 29.490 29.490 29.758 -0.268 RESID 112 (W): H 8.525 8.525 8.351 0.174 RESID 113 (I): N 122.469 122.469 118.369 4.100 RESID 113 (I): HA 3.575 3.575 3.666 -0.091 RESID 113 (I): CA 66.239 66.239 64.956 1.283 RESID 113 (I): CB 37.688 37.688 37.337 0.351 RESID 113 (I): H 8.618 8.618 8.454 0.164 RESID 114 (F): N 118.665 118.665 121.163 -2.498 RESID 114 (F): HA 4.386 4.386 4.182 0.204 RESID 114 (F): CA 60.111 60.111 60.799 -0.688 RESID 114 (F): CB 38.344 38.344 39.051 -0.707 RESID 114 (F): H 8.109 8.109 8.736 -0.627 RESID 115 (S): N 111.172 111.172 111.813 -0.641 RESID 115 (S): HA 4.333 4.333 4.087 0.246 RESID 115 (S): CA 58.593 58.593 59.406 -0.813 RESID 115 (S): CB 64.067 64.067 62.662 1.405 RESID 115 (S): H 7.723 7.723 7.415 0.308 RESID 116 (H): N 119.686 119.686 119.719 -0.033 RESID 116 (H): HA 4.749 4.749 5.286 -0.537 RESID 116 (H): CA 54.476 54.476 53.310 1.166 RESID 116 (H): CB 27.310 27.310 29.082 -1.772 RESID 116 (H): H 7.407 7.407 7.712 -0.305 RESID 117 (P): HA 4.465 4.465 4.019 0.446 RESID 117 (P): CA 64.170 64.170 65.070 -0.900 RESID 117 (P): CB 31.939 31.939 32.187 -0.248 RESID 118 (E): N 119.986 119.986 114.200 5.786 RESID 118 (E): HA 4.338 4.338 4.384 -0.046 RESID 118 (E): CA 56.440 56.440 56.666 -0.226 RESID 118 (E): CB 29.469 29.469 30.175 -0.706 RESID 118 (E): H 8.667 8.667 8.450 0.217 RESID 119 (F): N 121.581 121.581 121.393 0.188 RESID 119 (F): HA 4.632 4.632 4.768 -0.136 RESID 119 (F): CA 57.981 57.981 57.636 0.345 RESID 119 (F): CB 39.805 39.805 39.994 -0.189 RESID 119 (F): H 8.054 8.054 7.880 0.174 RESID 120 (E): N 123.882 123.882 119.842 4.040 RESID 120 (E): HA 4.273 4.273 4.092 0.181 RESID 120 (E): CA 56.127 56.127 56.836 -0.709 RESID 120 (E): CB 30.789 30.789 28.942 1.847 RESID 120 (E): H 8.264 8.264 8.121 0.143 RESID 121 (E): N 122.504 122.504 122.769 -0.265 RESID 121 (E): HA 4.213 4.213 4.366 -0.153 RESID 121 (E): CA 56.634 56.634 55.974 0.660 RESID 121 (E): CB 30.580 30.580 30.541 0.039 RESID 121 (E): H 8.398 8.398 8.292 0.106 RESID 122 (D): N 121.820 121.820 120.872 0.948 RESID 122 (D): HA 4.627 4.627 4.655 -0.028 RESID 122 (D): CA 54.443 54.443 53.797 0.646 RESID 122 (D): CB 41.237 41.237 41.969 -0.732 RESID 122 (D): H 8.478 8.478 8.170 0.308 RESID 123 (S): N 116.397 116.397 119.139 -2.742 RESID 123 (S): HA 4.392 4.392 4.367 0.025 RESID 123 (S): CA 58.605 58.605 58.967 -0.362 RESID 123 (S): CB 64.064 64.064 63.614 0.451 RESID 123 (S): H 8.236 8.236 8.436 -0.200 RESID 124 (D): N 122.070 122.070 119.860 2.210 RESID 124 (D): HA 4.599 4.599 4.376 0.223 RESID 124 (D): CA 54.501 54.501 54.648 -0.147 RESID 124 (D): CB 41.106 41.106 40.330 0.776 RESID 124 (D): H 8.378 8.378 8.530 -0.152 RESID 125 (F): N 120.274 120.274 121.693 -1.419 RESID 125 (F): HA 4.623 4.623 4.721 -0.098 RESID 125 (F): CA 57.913 57.913 57.925 -0.012 RESID 125 (F): CB 39.601 39.601 40.017 -0.416 RESID 125 (F): H 8.049 8.049 8.140 -0.091 N HA C CA CB H RESID 3 (D): -2.210 0.094 ----- 0.059 0.292 -0.362 RESID 4 (E): 3.176 -0.154 ----- 0.650 0.087 0.757 RESID 5 (S): -0.978 0.096 ----- -0.242 -0.658 0.068 RESID 6 (S): 2.010 0.134 ----- 0.067 0.404 -0.288 RESID 7 (V): -2.802 -0.667 ----- 2.081 0.079 -0.481 RESID 8 (M): -2.425 0.327 ----- -2.076 -0.857 -0.130 RESID 9 (Q): 0.127 -0.026 ----- 0.451 0.195 0.008 RESID 10 (L): -0.481 0.213 ----- 0.078 1.211 -0.306 RESID 11 (A): 3.084 -0.176 ----- 0.567 -0.797 0.258 RESID 12 (E): 1.735 -0.042 ----- -0.491 0.007 -0.504 RESID 13 (M): 4.441 -0.198 ----- 1.159 0.052 0.344 RESID 14 (G): -3.247 ----- ----- 0.326 ----- 0.049 RESID 15 (F): -0.135 0.263 ----- 1.295 -2.697 -0.961 RESID 16 (P): ----- -0.005 ----- -0.231 2.161 ----- RESID 17 (L): 4.176 -0.677 ----- 6.025 2.141 0.824 RESID 18 (E): -8.750 0.175 ----- -0.392 -0.766 1.088 RESID 19 (A): -2.250 -0.217 ----- -0.272 -0.039 -1.742 RESID 20 (C): -1.093 -0.373 ----- 1.608 1.647 -0.824 RESID 21 (R): -3.319 -0.247 ----- 0.204 0.170 0.239 RESID 22 (K): -1.232 -0.711 ----- 1.009 -0.222 -0.853 RESID 23 (A): -2.593 -0.513 ----- 0.053 2.000 0.054 RESID 24 (V): -1.951 -0.087 ----- -0.997 0.331 -1.365 RESID 25 (Y): -1.470 -0.210 ----- 1.258 0.326 0.286 RESID 26 (F): -1.783 0.347 ----- 0.124 -1.135 0.962 RESID 27 (T): -3.226 0.520 ----- -1.468 -0.027 -0.871 RESID 28 (G): -2.632 ----- ----- 1.546 ----- -0.024 RESID 29 (N): 2.005 0.078 ----- -0.303 -0.142 0.224 RESID 30 (M): 0.186 0.205 ----- 0.524 1.957 1.023 RESID 31 (G): 2.291 ----- ----- -0.464 ----- 0.887 RESID 32 (A): -1.679 -0.139 ----- 0.644 -0.050 0.316 RESID 33 (E): 0.712 0.062 ----- 1.554 -0.187 0.082 RESID 34 (V): -2.402 0.209 ----- -1.019 0.329 0.415 RESID 35 (A): 0.785 -0.012 ----- -0.247 1.527 -0.503 RESID 36 (F): 1.061 -0.023 ----- -0.572 -0.378 -0.076 RESID 37 (N): -2.915 0.019 ----- -0.572 -0.179 -0.531 RESID 38 (W): -2.536 -0.180 ----- 0.825 0.874 -0.742 RESID 39 (I): 0.202 -0.250 ----- 2.351 -1.959 -0.475 RESID 40 (I): -0.640 -0.127 ----- -0.249 -0.360 0.048 RESID 41 (V): -2.105 0.028 ----- -0.972 0.785 -0.361 RESID 42 (H): -2.026 -0.369 ----- 1.488 -1.451 -0.290 RESID 43 (M): -0.353 -2.243 ----- -0.212 0.048 -0.246 RESID 44 (E): -0.162 0.270 ----- -0.705 0.685 0.131 RESID 45 (E): 0.431 -0.077 ----- 1.967 -0.243 0.612 RESID 46 (P): ----- 0.146 ----- -0.366 -0.390 ----- RESID 47 (D): 0.357 -0.013 ----- -0.081 -1.067 -0.114 RESID 48 (F): 3.403 0.119 ----- 1.837 1.375 0.114 RESID 49 (A): -5.094 -0.273 ----- -2.265 -0.443 0.669 RESID 50 (E): 3.183 -0.302 ----- 1.628 -3.335 -0.828 RESID 51 (P): ----- -0.110 ----- -0.139 0.383 ----- RESID 52 (L): -3.062 0.051 ----- -1.234 3.205 -0.548 RESID 53 (T): -0.646 -0.302 ----- 0.421 0.346 0.392 RESID 54 (M): 3.397 -0.147 ----- -1.140 0.486 0.380 RESID 55 (P): ----- -0.273 ----- 0.978 0.091 ----- RESID 56 (G): 1.746 ----- ----- 0.427 ----- 1.193 RESID 57 (Y): -3.188 -0.231 ----- 1.468 -0.003 -0.391 RESID 58 (G): 1.817 ----- ----- 0.711 ----- 0.622 RESID 59 (G): -1.286 ----- ----- 0.701 ----- -0.077 RESID 60 (A): 0.811 0.193 ----- 0.484 0.459 0.112 RESID 61 (A): 0.664 -0.147 ----- 1.246 -1.283 0.246 RESID 62 (S): -2.834 -0.192 ----- 0.193 0.622 -0.126 RESID 63 (A): -2.457 -0.131 ----- 1.126 -0.593 -0.177 RESID 64 (G): -0.343 ----- ----- -0.217 ----- 0.041 RESID 65 (A): -1.587 -0.207 ----- 1.485 -0.697 -0.055 RESID 66 (S): -1.888 0.070 ----- -0.335 0.626 -0.017 RESID 67 (V): -2.636 -0.259 ----- 1.002 1.978 -0.548 RESID 68 (F): 2.806 0.396 ----- -0.839 0.484 0.679 RESID 69 (G): 0.055 ----- ----- 0.960 ----- 0.748 RESID 70 (A): 1.902 -0.084 ----- 0.849 0.047 0.003 RESID 71 (S): -7.405 0.124 ----- 0.877 1.718 -0.400 RESID 72 (G): 0.683 ----- ----- 0.399 ----- 0.648 RESID 73 (L): -0.413 -0.088 ----- 0.583 0.406 -0.067 RESID 74 (D): -1.720 -0.174 ----- -0.195 0.022 0.320 RESID 75 (N): -3.326 -0.063 ----- 0.303 -0.540 -0.223 RESID 76 (Q): 1.269 -0.223 ----- 0.794 -1.726 0.329 RESID 77 (P): ----- 0.109 ----- -0.787 0.180 ----- RESID 78 (P): ----- 0.016 ----- -0.288 0.277 ----- RESID 79 (E): 1.364 0.027 ----- -0.740 0.025 0.205 RESID 80 (E): -2.760 0.017 ----- 0.301 -0.478 0.842 RESID 81 (I): -2.176 0.196 ----- -1.073 -1.141 -0.425 RESID 82 (V): 3.170 -0.514 ----- 0.932 0.547 -1.028 RESID 83 (A): -4.748 0.323 ----- -0.958 -0.173 0.450 RESID 84 (I): 0.087 0.140 ----- -0.484 0.075 -0.420 RESID 85 (I): 0.269 0.131 ----- 0.279 0.095 -1.193 RESID 86 (T): -1.658 0.334 ----- -0.193 -0.235 0.878 RESID 87 (S): 3.696 0.096 ----- 0.881 -0.164 0.010 RESID 88 (M): 1.456 0.084 ----- 0.781 0.667 -0.235 RESID 89 (G): 1.795 ----- ----- 0.140 ----- 0.370 RESID 90 (F): -2.437 -0.195 ----- 1.368 -0.518 -0.963 RESID 91 (Q): 0.829 -0.323 ----- 1.249 -1.732 0.296 RESID 92 (R): -3.088 -0.472 ----- 0.276 -0.323 0.229 RESID 93 (N): -2.652 -0.097 ----- 0.424 -0.525 0.580 RESID 94 (Q): 0.734 -0.145 ----- -0.397 0.613 -1.474 RESID 95 (A): -1.962 -0.262 ----- 0.516 1.099 -0.364 RESID 96 (I): -4.036 -0.106 ----- -0.475 -0.039 0.073 RESID 97 (Q): -0.692 -0.082 ----- -0.435 -0.252 -0.377 RESID 98 (A): -1.379 -1.034 ----- -0.716 1.650 0.021 RESID 99 (L): -0.499 -0.313 ----- 0.317 -0.655 -0.433 RESID 100 (R): 0.174 0.265 ----- -0.214 0.157 -0.096 RESID 101 (A): 0.041 0.053 ----- -0.444 0.341 -0.012 RESID 102 (T): -3.863 0.344 ----- -2.122 1.576 -0.775 RESID 103 (N): -0.550 0.077 ----- 0.274 -0.640 -0.022 RESID 104 (N): -2.799 -0.267 ----- 0.001 -0.808 0.335 RESID 105 (N): 0.050 -0.009 ----- 0.242 1.389 -0.502 RESID 106 (L): 0.967 -0.217 ----- 0.062 -0.124 0.367 RESID 107 (E): -0.788 -0.071 ----- 0.902 0.257 -0.360 RESID 108 (R): -2.519 0.009 ----- 0.388 0.854 0.167 RESID 109 (A): 3.597 -0.204 ----- 0.215 -0.576 0.842 RESID 110 (L): -0.295 -0.015 ----- -0.161 -0.471 -0.032 RESID 111 (D): -1.405 0.103 ----- -0.670 0.070 -0.875 RESID 112 (W): 2.440 -0.298 ----- 1.374 -0.268 0.174 RESID 113 (I): 4.100 -0.091 ----- 1.283 0.351 0.164 RESID 114 (F): -2.498 0.204 ----- -0.688 -0.707 -0.627 RESID 115 (S): -0.641 0.246 ----- -0.813 1.405 0.308 RESID 116 (H): -0.033 -0.537 ----- 1.166 -1.772 -0.305 RESID 117 (P): ----- 0.446 ----- -0.900 -0.248 ----- RESID 118 (E): 5.786 -0.046 ----- -0.226 -0.706 0.217 RESID 119 (F): 0.188 -0.136 ----- 0.345 -0.189 0.174 RESID 120 (E): 4.040 0.181 ----- -0.709 1.847 0.143 RESID 121 (E): -0.265 -0.153 ----- 0.660 0.039 0.106 RESID 122 (D): 0.948 -0.028 ----- 0.646 -0.732 0.308 RESID 123 (S): -2.742 0.025 ----- -0.362 0.451 -0.200 RESID 124 (D): 2.210 0.223 ----- -0.147 0.776 -0.152 RESID 125 (F): -1.419 -0.098 ----- -0.012 -0.416 -0.091 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 117 Average Difference: 0.531 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 129 Average Difference: 0.047 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 124 Average Difference: -0.238 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 114 Average Difference: -0.084 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 117 Average Difference: 0.035 +/- 0.549 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 122.604 -5.338 RESID 2 (I): HA 3.919 3.919 4.340 -0.421 RESID 2 (I): CA 60.653 60.653 60.447 0.206 RESID 2 (I): CB 41.029 41.029 39.145 1.883 RESID 2 (I): H 7.746 7.746 7.809 -0.063 RESID 3 (D): N 125.895 125.895 127.421 -1.526 RESID 3 (D): HA 4.606 4.606 4.544 0.062 RESID 3 (D): CA 54.349 54.349 55.054 -0.705 RESID 3 (D): CB 41.214 41.214 39.896 1.318 RESID 3 (D): H 8.328 8.328 8.820 -0.492 RESID 4 (E): N 128.620 128.620 124.162 4.458 RESID 4 (E): HA 3.948 3.948 4.087 -0.139 RESID 4 (E): CA 58.981 58.981 58.824 0.157 RESID 4 (E): CB 29.631 29.631 29.582 0.049 RESID 4 (E): H 8.991 8.991 8.122 0.869 RESID 5 (S): N 115.342 115.342 116.180 -0.838 RESID 5 (S): HA 4.254 4.254 4.113 0.141 RESID 5 (S): CA 61.961 61.961 61.736 0.225 RESID 5 (S): CB 62.222 62.222 62.759 -0.537 RESID 5 (S): H 8.634 8.634 8.577 0.057 RESID 6 (S): N 119.418 119.418 118.471 0.947 RESID 6 (S): HA 4.354 4.354 4.304 0.050 RESID 6 (S): CA 61.729 61.729 62.082 -0.353 RESID 6 (S): CB 63.366 63.366 63.042 0.324 RESID 6 (S): H 7.670 7.670 7.723 -0.053 RESID 7 (V): N 120.774 120.774 122.488 -1.714 RESID 7 (V): HA 3.234 3.234 3.884 -0.650 RESID 7 (V): CA 67.151 67.151 64.992 2.159 RESID 7 (V): CB 31.792 31.792 31.887 -0.095 RESID 7 (V): H 7.286 7.286 7.627 -0.341 RESID 8 (M): N 116.159 116.159 118.436 -2.277 RESID 8 (M): HA 4.356 4.356 3.986 0.370 RESID 8 (M): CA 57.482 57.482 59.266 -1.784 RESID 8 (M): CB 31.341 31.341 32.164 -0.824 RESID 8 (M): H 8.244 8.244 8.457 -0.213 RESID 9 (Q): N 119.708 119.708 119.674 0.034 RESID 9 (Q): HA 4.101 4.101 3.928 0.173 RESID 9 (Q): CA 59.331 59.331 59.101 0.230 RESID 9 (Q): CB 28.880 28.880 28.750 0.129 RESID 9 (Q): H 7.855 7.855 8.089 -0.234 RESID 10 (L): N 118.986 118.986 120.036 -1.050 RESID 10 (L): HA 4.463 4.463 4.048 0.415 RESID 10 (L): CA 57.438 57.438 57.643 -0.205 RESID 10 (L): CB 42.943 42.943 41.519 1.424 RESID 10 (L): H 7.432 7.432 7.761 -0.329 RESID 11 (A): N 125.146 125.146 119.842 5.304 RESID 11 (A): HA 4.411 4.411 4.375 0.036 RESID 11 (A): CA 55.259 55.259 54.280 0.979 RESID 11 (A): CB 17.734 17.734 18.689 -0.955 RESID 11 (A): H 8.797 8.797 8.369 0.428 RESID 12 (E): N 119.871 119.871 118.063 1.808 RESID 12 (E): HA 4.117 4.117 4.142 -0.025 RESID 12 (E): CA 58.473 58.473 58.237 0.236 RESID 12 (E): CB 29.531 29.531 30.547 -1.016 RESID 12 (E): H 8.178 8.178 7.803 0.375 RESID 13 (M): N 116.292 116.292 113.745 2.547 RESID 13 (M): HA 4.296 4.296 4.781 -0.485 RESID 13 (M): CA 56.797 56.797 55.691 1.105 RESID 13 (M): CB 33.221 33.221 32.954 0.267 RESID 13 (M): H 7.619 7.619 8.047 -0.428 RESID 14 (G): N 104.580 104.580 108.582 -4.002 RESID 14 (G): CA 44.860 44.860 45.574 -0.714 RESID 14 (G): H 7.873 7.873 7.680 0.193 RESID 15 (F): N 118.802 118.802 118.167 0.635 RESID 15 (F): HA 5.017 5.017 5.158 -0.141 RESID 15 (F): CA 56.352 56.352 54.516 1.836 RESID 15 (F): CB 39.395 39.395 41.746 -2.351 RESID 15 (F): H 6.623 6.623 7.870 -1.247 RESID 16 (P): HA 4.530 4.530 4.495 0.035 RESID 16 (P): CA 63.064 63.064 63.434 -0.371 RESID 16 (P): CB 32.293 32.293 30.195 2.098 RESID 17 (L): N 128.389 128.389 125.581 2.808 RESID 17 (L): HA 3.945 3.945 4.572 -0.627 RESID 17 (L): CA 59.601 59.601 53.805 5.796 RESID 17 (L): CB 42.248 42.248 39.847 2.401 RESID 17 (L): H 9.041 9.041 8.431 0.610 RESID 18 (E): N 114.837 114.837 124.416 -9.579 RESID 18 (E): HA 4.067 4.067 3.978 0.089 RESID 18 (E): CA 59.139 59.139 59.723 -0.584 RESID 18 (E): CB 28.874 28.874 29.544 -0.670 RESID 18 (E): H 9.267 9.267 8.233 1.034 RESID 19 (A): N 119.137 119.137 121.526 -2.389 RESID 19 (A): HA 3.918 3.918 4.242 -0.324 RESID 19 (A): CA 54.872 54.872 55.285 -0.413 RESID 19 (A): CB 17.972 17.972 18.314 -0.341 RESID 19 (A): H 6.838 6.838 8.221 -1.383 RESID 20 (C): N 116.877 116.877 117.474 -0.597 RESID 20 (C): HA 3.891 3.891 4.245 -0.354 RESID 20 (C): CA 63.356 63.356 62.904 0.452 RESID 20 (C): CB 28.018 28.018 27.768 0.250 RESID 20 (C): H 7.610 7.610 8.362 -0.752 RESID 21 (R): N 117.434 117.434 120.852 -3.418 RESID 21 (R): HA 3.696 3.696 3.937 -0.241 RESID 21 (R): CA 60.192 60.192 59.984 0.208 RESID 21 (R): CB 30.175 30.175 30.031 0.144 RESID 21 (R): H 7.965 7.965 7.774 0.191 RESID 22 (K): N 117.667 117.667 118.215 -0.548 RESID 22 (K): HA 3.412 3.412 4.225 -0.813 RESID 22 (K): CA 60.181 60.181 58.937 1.244 RESID 22 (K): CB 32.085 32.085 32.346 -0.262 RESID 22 (K): H 7.392 7.392 8.553 -1.161 RESID 23 (A): N 120.670 120.670 123.417 -2.747 RESID 23 (A): HA 3.015 3.015 4.048 -1.033 RESID 23 (A): CA 54.845 54.845 54.844 0.001 RESID 23 (A): CB 19.900 19.900 18.115 1.785 RESID 23 (A): H 8.043 8.043 7.703 0.340 RESID 24 (V): N 117.629 117.629 120.475 -2.846 RESID 24 (V): HA 3.510 3.510 3.650 -0.140 RESID 24 (V): CA 65.665 65.665 66.740 -1.075 RESID 24 (V): CB 32.009 32.009 31.767 0.242 RESID 24 (V): H 7.381 7.381 8.779 -1.398 RESID 25 (Y): N 120.392 120.392 120.596 -0.204 RESID 25 (Y): HA 3.860 3.860 4.136 -0.276 RESID 25 (Y): CA 62.098 62.098 60.767 1.331 RESID 25 (Y): CB 38.735 38.735 38.528 0.207 RESID 25 (Y): H 8.029 8.029 7.745 0.284 RESID 26 (F): N 116.460 116.460 118.335 -1.875 RESID 26 (F): HA 4.181 4.181 3.911 0.270 RESID 26 (F): CA 60.345 60.345 60.249 0.096 RESID 26 (F): CB 37.917 37.917 39.558 -1.641 RESID 26 (F): H 9.102 9.102 7.647 1.455 RESID 27 (T): N 106.212 106.212 110.100 -3.888 RESID 27 (T): HA 4.477 4.477 3.780 0.697 RESID 27 (T): CA 61.195 61.195 63.656 -2.461 RESID 27 (T): CB 69.061 69.061 68.986 0.075 RESID 27 (T): H 7.050 7.050 8.147 -1.097 RESID 28 (G): N 107.275 107.275 109.915 -2.640 RESID 28 (G): CA 46.575 46.575 44.971 1.604 RESID 28 (G): H 7.278 7.278 7.621 -0.343 RESID 29 (N): N 118.189 118.189 116.039 2.150 RESID 29 (N): HA 4.342 4.342 4.325 0.017 RESID 29 (N): CA 53.614 53.614 53.797 -0.183 RESID 29 (N): CB 37.302 37.302 37.465 -0.163 RESID 29 (N): H 8.704 8.704 8.126 0.578 RESID 30 (M): N 119.241 119.241 118.238 1.003 RESID 30 (M): HA 4.791 4.791 4.529 0.262 RESID 30 (M): CA 53.943 53.943 54.368 -0.425 RESID 30 (M): CB 33.263 33.263 32.857 0.406 RESID 30 (M): H 8.921 8.921 8.398 0.523 RESID 31 (G): N 109.623 109.623 105.856 3.767 RESID 31 (G): CA 44.151 44.151 44.292 -0.141 RESID 31 (G): H 8.349 8.349 7.580 0.769 RESID 32 (A): N 121.096 121.096 124.451 -3.355 RESID 32 (A): HA 3.980 3.980 3.988 -0.008 RESID 32 (A): CA 55.192 55.192 54.723 0.469 RESID 32 (A): CB 19.058 19.058 18.903 0.155 RESID 32 (A): H 8.899 8.899 8.702 0.197 RESID 33 (E): N 119.428 119.428 118.058 1.370 RESID 33 (E): HA 4.095 4.095 4.173 -0.078 RESID 33 (E): CA 60.864 60.864 59.308 1.556 RESID 33 (E): CB 28.661 28.661 28.769 -0.108 RESID 33 (E): H 8.705 8.705 8.722 -0.017 RESID 34 (V): N 117.216 117.216 119.907 -2.691 RESID 34 (V): HA 4.062 4.062 3.929 0.133 RESID 34 (V): CA 65.178 65.178 66.236 -1.058 RESID 34 (V): CB 31.684 31.684 31.464 0.220 RESID 34 (V): H 8.178 8.178 8.015 0.163 RESID 35 (A): N 123.635 123.635 122.447 1.188 RESID 35 (A): HA 4.289 4.289 4.315 -0.026 RESID 35 (A): CA 54.787 54.787 54.888 -0.101 RESID 35 (A): CB 19.794 19.794 18.261 1.533 RESID 35 (A): H 7.178 7.178 7.802 -0.624 RESID 36 (F): N 120.976 120.976 120.349 0.627 RESID 36 (F): HA 4.079 4.079 4.150 -0.071 RESID 36 (F): CA 61.339 61.339 61.808 -0.469 RESID 36 (F): CB 38.952 38.952 39.197 -0.244 RESID 36 (F): H 8.832 8.832 8.763 0.069 RESID 37 (N): N 114.823 114.823 117.821 -2.998 RESID 37 (N): HA 4.318 4.318 4.220 0.098 RESID 37 (N): CA 56.379 56.379 56.150 0.229 RESID 37 (N): CB 38.288 38.288 38.454 -0.166 RESID 37 (N): H 7.591 7.591 8.475 -0.884 RESID 38 (W): N 119.984 119.984 122.103 -2.119 RESID 38 (W): HA 4.191 4.191 4.327 -0.136 RESID 38 (W): CA 62.279 62.279 60.697 1.582 RESID 38 (W): CB 30.545 30.545 29.751 0.794 RESID 38 (W): H 7.630 7.630 8.322 -0.692 RESID 39 (I): N 121.183 121.183 120.341 0.842 RESID 39 (I): HA 3.647 3.647 3.872 -0.225 RESID 39 (I): CA 65.651 65.651 62.831 2.820 RESID 39 (I): CB 36.375 36.375 38.143 -1.768 RESID 39 (I): H 8.017 8.017 8.099 -0.082 RESID 40 (I): N 115.084 115.084 116.463 -1.379 RESID 40 (I): HA 3.665 3.665 3.817 -0.152 RESID 40 (I): CA 63.224 63.224 63.829 -0.605 RESID 40 (I): CB 36.681 36.681 37.131 -0.450 RESID 40 (I): H 7.474 7.474 7.422 0.052 RESID 41 (V): N 116.045 116.045 117.656 -1.611 RESID 41 (V): HA 3.661 3.661 3.716 -0.055 RESID 41 (V): CA 64.452 64.452 65.058 -0.606 RESID 41 (V): CB 32.156 32.156 31.296 0.860 RESID 41 (V): H 7.054 7.054 7.511 -0.457 RESID 42 (H): N 115.595 115.595 117.892 -2.297 RESID 42 (H): HA 4.098 4.098 4.454 -0.356 RESID 42 (H): CA 57.365 57.365 55.927 1.438 RESID 42 (H): CB 28.251 28.251 30.020 -1.769 RESID 42 (H): H 7.353 7.353 7.553 -0.200 RESID 43 (M): N 117.495 117.495 117.667 -0.172 RESID 43 (M): HA 2.064 2.064 4.222 -2.158 RESID 43 (M): CA 57.980 57.980 58.119 -0.139 RESID 43 (M): CB 32.258 32.258 32.164 0.094 RESID 43 (M): H 7.373 7.373 7.713 -0.340 RESID 44 (E): N 116.844 116.844 117.544 -0.700 RESID 44 (E): HA 4.346 4.346 4.044 0.302 RESID 44 (E): CA 55.838 55.838 57.436 -1.598 RESID 44 (E): CB 29.351 29.351 29.120 0.231 RESID 44 (E): H 8.102 8.102 8.160 -0.058 RESID 45 (E): N 121.925 121.925 120.735 1.190 RESID 45 (E): HA 4.426 4.426 4.556 -0.130 RESID 45 (E): CA 55.141 55.141 52.953 2.188 RESID 45 (E): CB 28.513 28.513 28.814 -0.301 RESID 45 (E): H 7.853 7.853 7.474 0.379 RESID 46 (P): HA 4.440 4.440 4.192 0.248 RESID 46 (P): CA 65.070 65.070 65.488 -0.418 RESID 46 (P): CB 31.850 31.850 31.972 -0.122 RESID 47 (D): N 115.051 115.051 115.104 -0.053 RESID 47 (D): HA 4.686 4.686 4.585 0.101 RESID 47 (D): CA 52.841 52.841 53.964 -1.123 RESID 47 (D): CB 39.711 39.711 40.635 -0.924 RESID 47 (D): H 8.437 8.437 8.658 -0.221 RESID 48 (F): N 122.693 122.693 118.804 3.889 RESID 48 (F): HA 4.522 4.522 4.319 0.203 RESID 48 (F): CA 60.887 60.887 59.305 1.582 RESID 48 (F): CB 40.495 40.495 39.624 0.871 RESID 48 (F): H 7.695 7.695 7.340 0.355 RESID 49 (A): N 117.185 117.185 122.363 -5.178 RESID 49 (A): HA 4.099 4.099 4.562 -0.463 RESID 49 (A): CA 51.211 51.211 50.495 0.716 RESID 49 (A): CB 19.067 19.067 17.745 1.322 RESID 49 (A): H 8.643 8.643 7.257 1.386 RESID 50 (E): N 119.707 119.707 123.221 -3.514 RESID 50 (E): HA 4.412 4.412 4.194 0.218 RESID 50 (E): CA 54.755 54.755 55.135 -0.380 RESID 50 (E): CB 29.274 29.274 29.552 -0.278 RESID 50 (E): H 7.412 7.412 8.008 -0.596 RESID 51 (P): HA 4.315 4.315 4.372 -0.057 RESID 51 (P): CA 62.863 62.863 62.963 -0.100 RESID 51 (P): CB 32.408 32.408 30.522 1.886 RESID 52 (L): N 123.507 123.507 126.089 -2.582 RESID 52 (L): HA 4.210 4.210 4.597 -0.387 RESID 52 (L): CA 55.217 55.217 54.626 0.591 RESID 52 (L): CB 42.918 42.918 42.862 0.056 RESID 52 (L): H 8.475 8.475 8.097 0.378 RESID 53 (T): N 119.005 119.005 115.961 3.044 RESID 53 (T): HA 4.292 4.292 3.997 0.295 RESID 53 (T): CA 61.478 61.478 62.753 -1.275 RESID 53 (T): CB 69.752 69.752 68.286 1.466 RESID 53 (T): H 8.371 8.371 8.384 -0.013 RESID 54 (M): N 124.439 124.439 123.644 0.795 RESID 54 (M): HA 4.651 4.651 4.689 -0.038 RESID 54 (M): CA 53.235 53.235 53.658 -0.423 RESID 54 (M): CB 32.605 32.605 32.834 -0.229 RESID 54 (M): H 8.264 8.264 8.294 -0.030 RESID 55 (P): HA 4.368 4.368 4.928 -0.560 RESID 55 (P): CA 63.668 63.668 61.803 1.865 RESID 55 (P): CB 32.038 32.038 34.140 -2.102 RESID 56 (G): N 109.663 109.663 106.481 3.182 RESID 56 (G): CA 45.314 45.314 45.505 -0.191 RESID 56 (G): H 8.461 8.461 8.414 0.047 RESID 57 (Y): N 120.317 120.317 120.456 -0.139 RESID 57 (Y): HA 4.528 4.528 4.271 0.257 RESID 57 (Y): CA 58.132 58.132 57.655 0.477 RESID 57 (Y): CB 38.958 38.958 37.522 1.436 RESID 57 (Y): H 8.033 8.033 7.961 0.072 RESID 58 (G): N 111.694 111.694 111.931 -0.237 RESID 58 (G): CA 45.489 45.489 44.300 1.190 RESID 58 (G): H 8.423 8.423 8.014 0.409 RESID 59 (G): N 108.403 108.403 110.669 -2.266 RESID 59 (G): CA 45.210 45.210 45.086 0.124 RESID 59 (G): H 7.871 7.871 8.264 -0.393 RESID 60 (A): N 123.835 123.835 121.777 2.058 RESID 60 (A): HA 4.294 4.294 4.098 0.196 RESID 60 (A): CA 52.710 52.710 51.845 0.865 RESID 60 (A): CB 19.353 19.353 19.190 0.163 RESID 60 (A): H 8.207 8.207 7.779 0.428 RESID 61 (A): N 123.032 123.032 125.449 -2.417 RESID 61 (A): HA 4.316 4.316 4.291 0.025 RESID 61 (A): CA 52.751 52.751 52.521 0.230 RESID 61 (A): CB 19.096 19.096 19.165 -0.069 RESID 61 (A): H 8.331 8.331 8.665 -0.334 RESID 62 (S): N 114.625 114.625 115.568 -0.943 RESID 62 (S): HA 4.406 4.406 4.497 -0.091 RESID 62 (S): CA 58.283 58.283 57.619 0.664 RESID 62 (S): CB 63.858 63.858 63.737 0.121 RESID 62 (S): H 8.158 8.158 7.769 0.389 RESID 63 (A): N 125.890 125.890 126.307 -0.417 RESID 63 (A): HA 4.314 4.314 4.415 -0.101 RESID 63 (A): CA 52.926 52.926 52.180 0.746 RESID 63 (A): CB 19.216 19.216 18.939 0.277 RESID 63 (A): H 8.294 8.294 8.454 -0.160 RESID 64 (G): N 107.980 107.980 107.014 0.966 RESID 64 (G): CA 45.324 45.324 44.491 0.833 RESID 64 (G): H 8.321 8.321 7.813 0.508 RESID 65 (A): N 123.524 123.524 125.400 -1.876 RESID 65 (A): HA 4.330 4.330 4.943 -0.613 RESID 65 (A): CA 52.589 52.589 51.994 0.595 RESID 65 (A): CB 19.438 19.438 19.591 -0.153 RESID 65 (A): H 8.088 8.088 8.290 -0.202 RESID 66 (S): N 115.072 115.072 116.812 -1.740 RESID 66 (S): HA 4.442 4.442 4.543 -0.101 RESID 66 (S): CA 58.334 58.334 57.954 0.380 RESID 66 (S): CB 63.804 63.804 65.158 -1.354 RESID 66 (S): H 8.297 8.297 8.517 -0.220 RESID 67 (V): N 121.228 121.228 122.369 -1.141 RESID 67 (V): HA 4.075 4.075 4.480 -0.405 RESID 67 (V): CA 62.417 62.417 61.706 0.711 RESID 67 (V): CB 32.611 32.611 32.862 -0.251 RESID 67 (V): H 8.007 8.007 8.013 -0.006 RESID 68 (F): N 123.068 123.068 125.932 -2.864 RESID 68 (F): HA 4.618 4.618 4.728 -0.110 RESID 68 (F): CA 57.981 57.981 57.104 0.877 RESID 68 (F): CB 39.618 39.618 40.264 -0.646 RESID 68 (F): H 8.255 8.255 8.407 -0.152 RESID 69 (G): N 110.709 110.709 109.892 0.817 RESID 69 (G): CA 45.339 45.339 44.945 0.394 RESID 69 (G): H 8.234 8.234 8.842 -0.608 RESID 70 (A): N 123.857 123.857 126.147 -2.290 RESID 70 (A): HA 4.348 4.348 4.700 -0.352 RESID 70 (A): CA 52.626 52.626 51.450 1.175 RESID 70 (A): CB 19.386 19.386 21.898 -2.512 RESID 70 (A): H 8.140 8.140 8.676 -0.536 RESID 71 (S): N 115.019 115.019 120.295 -5.276 RESID 71 (S): HA 4.441 4.441 4.441 0.000 RESID 71 (S): CA 58.592 58.592 59.096 -0.504 RESID 71 (S): CB 63.975 63.975 61.083 2.893 RESID 71 (S): H 8.379 8.379 8.796 -0.417 RESID 72 (G): N 110.640 110.640 111.745 -1.105 RESID 72 (G): CA 45.546 45.546 45.647 -0.101 RESID 72 (G): H 8.395 8.395 8.493 -0.098 RESID 73 (L): N 121.191 121.191 122.707 -1.516 RESID 73 (L): HA 4.319 4.319 4.436 -0.117 RESID 73 (L): CA 55.292 55.292 56.481 -1.190 RESID 73 (L): CB 42.355 42.355 42.465 -0.110 RESID 73 (L): H 8.088 8.088 7.907 0.181 RESID 74 (D): N 120.099 120.099 120.260 -0.161 RESID 74 (D): HA 4.549 4.549 4.730 -0.181 RESID 74 (D): CA 54.451 54.451 54.796 -0.345 RESID 74 (D): CB 41.071 41.071 41.297 -0.226 RESID 74 (D): H 8.312 8.312 8.402 -0.090 RESID 75 (N): N 118.544 118.544 121.418 -2.874 RESID 75 (N): HA 4.627 4.627 4.707 -0.080 RESID 75 (N): CA 53.043 53.043 51.964 1.079 RESID 75 (N): CB 38.723 38.723 38.745 -0.022 RESID 75 (N): H 8.254 8.254 8.702 -0.448 RESID 76 (Q): N 121.475 121.475 121.059 0.416 RESID 76 (Q): HA 4.527 4.527 4.588 -0.061 RESID 76 (Q): CA 53.613 53.613 54.096 -0.483 RESID 76 (Q): CB 28.697 28.697 29.538 -0.841 RESID 76 (Q): H 8.228 8.228 7.973 0.255 RESID 77 (P): HA 4.566 4.566 4.451 0.115 RESID 77 (P): CA 61.219 61.219 61.937 -0.718 RESID 77 (P): CB 31.453 31.453 31.230 0.223 RESID 78 (P): HA 4.449 4.449 4.422 0.027 RESID 78 (P): CA 62.743 62.743 62.946 -0.203 RESID 78 (P): CB 32.168 32.168 31.934 0.234 RESID 79 (E): N 127.716 127.716 126.587 1.129 RESID 79 (E): HA 3.843 3.843 3.848 -0.005 RESID 79 (E): CA 59.074 59.074 59.930 -0.856 RESID 79 (E): CB 28.921 28.921 28.660 0.261 RESID 79 (E): H 9.073 9.073 8.931 0.142 RESID 80 (E): N 117.579 117.579 120.455 -2.876 RESID 80 (E): HA 4.120 4.120 4.116 0.004 RESID 80 (E): CA 59.468 59.468 59.182 0.286 RESID 80 (E): CB 28.680 28.680 29.121 -0.441 RESID 80 (E): H 9.604 9.604 8.747 0.857 RESID 81 (I): N 117.488 117.488 119.732 -2.244 RESID 81 (I): HA 4.068 4.068 3.867 0.201 RESID 81 (I): CA 63.261 63.261 64.372 -1.111 RESID 81 (I): CB 37.248 37.248 38.384 -1.136 RESID 81 (I): H 7.172 7.172 7.622 -0.450 RESID 82 (V): N 121.739 121.739 118.459 3.280 RESID 82 (V): HA 3.143 3.143 3.667 -0.523 RESID 82 (V): CA 67.507 67.507 66.580 0.927 RESID 82 (V): CB 31.816 31.816 31.283 0.533 RESID 82 (V): H 7.591 7.591 8.576 -0.985 RESID 83 (A): N 118.311 118.311 123.124 -4.813 RESID 83 (A): HA 4.341 4.341 4.017 0.324 RESID 83 (A): CA 54.186 54.186 55.161 -0.975 RESID 83 (A): CB 18.026 18.026 18.167 -0.141 RESID 83 (A): H 8.260 8.260 7.779 0.481 RESID 84 (I): N 119.780 119.780 119.759 0.021 RESID 84 (I): HA 3.737 3.737 3.604 0.133 RESID 84 (I): CA 65.095 65.095 65.584 -0.489 RESID 84 (I): CB 38.070 38.070 37.991 0.079 RESID 84 (I): H 7.298 7.298 7.716 -0.418 RESID 85 (I): N 119.424 119.424 119.287 0.137 RESID 85 (I): HA 3.884 3.884 3.755 0.129 RESID 85 (I): CA 66.207 66.207 65.913 0.294 RESID 85 (I): CB 38.043 38.043 37.963 0.080 RESID 85 (I): H 7.426 7.426 8.681 -1.255 RESID 86 (T): N 112.538 112.538 114.270 -1.732 RESID 86 (T): HA 4.669 4.669 4.337 0.332 RESID 86 (T): CA 64.995 64.995 65.273 -0.278 RESID 86 (T): CB 68.293 68.293 68.559 -0.266 RESID 86 (T): H 9.097 9.097 8.293 0.804 RESID 87 (S): N 120.681 120.681 116.923 3.758 RESID 87 (S): HA 4.397 4.397 4.309 0.088 RESID 87 (S): CA 61.715 61.715 60.868 0.847 RESID 87 (S): CB 62.804 62.804 63.034 -0.230 RESID 87 (S): H 8.250 8.250 8.210 0.040 RESID 88 (M): N 119.753 119.753 118.386 1.367 RESID 88 (M): HA 4.399 4.399 4.302 0.097 RESID 88 (M): CA 56.596 56.596 55.829 0.767 RESID 88 (M): CB 33.330 33.330 32.567 0.763 RESID 88 (M): H 7.550 7.550 7.870 -0.320 RESID 89 (G): N 105.282 105.282 103.464 1.818 RESID 89 (G): CA 44.767 44.767 44.625 0.142 RESID 89 (G): H 7.866 7.866 7.488 0.378 RESID 90 (F): N 118.182 118.182 120.095 -1.913 RESID 90 (F): HA 4.721 4.721 4.788 -0.067 RESID 90 (F): CA 57.670 57.670 57.032 0.638 RESID 90 (F): CB 39.706 39.706 40.462 -0.756 RESID 90 (F): H 6.675 6.675 7.475 -0.800 RESID 91 (Q): N 118.581 118.581 118.075 0.506 RESID 91 (Q): HA 4.356 4.356 4.679 -0.323 RESID 91 (Q): CA 55.485 55.485 54.215 1.270 RESID 91 (Q): CB 29.969 29.969 31.784 -1.815 RESID 91 (Q): H 8.854 8.854 8.400 0.454 RESID 92 (R): N 124.037 124.037 127.124 -3.087 RESID 92 (R): HA 3.624 3.624 3.934 -0.310 RESID 92 (R): CA 60.847 60.847 60.664 0.183 RESID 92 (R): CB 29.579 29.579 29.884 -0.304 RESID 92 (R): H 9.124 9.124 8.902 0.222 RESID 93 (N): N 115.060 115.060 117.711 -2.651 RESID 93 (N): HA 4.395 4.395 4.508 -0.113 RESID 93 (N): CA 56.562 56.562 56.125 0.437 RESID 93 (N): CB 37.059 37.059 37.569 -0.510 RESID 93 (N): H 9.117 9.117 8.562 0.555 RESID 94 (Q): N 119.980 119.980 118.859 1.121 RESID 94 (Q): HA 3.933 3.933 4.132 -0.199 RESID 94 (Q): CA 58.775 58.775 59.278 -0.503 RESID 94 (Q): CB 29.075 29.075 28.423 0.652 RESID 94 (Q): H 7.033 7.033 8.498 -1.465 RESID 95 (A): N 120.823 120.823 122.860 -2.037 RESID 95 (A): HA 3.761 3.761 4.037 -0.276 RESID 95 (A): CA 55.680 55.680 55.162 0.518 RESID 95 (A): CB 19.601 19.601 18.522 1.079 RESID 95 (A): H 7.996 7.996 8.398 -0.402 RESID 96 (I): N 116.250 116.250 120.291 -4.041 RESID 96 (I): HA 3.420 3.420 3.553 -0.133 RESID 96 (I): CA 65.611 65.611 66.129 -0.518 RESID 96 (I): CB 37.869 37.869 37.941 -0.072 RESID 96 (I): H 8.408 8.408 8.342 0.066 RESID 97 (Q): N 118.601 118.601 119.332 -0.731 RESID 97 (Q): HA 3.734 3.734 3.871 -0.137 RESID 97 (Q): CA 59.011 59.011 59.488 -0.477 RESID 97 (Q): CB 28.425 28.425 28.722 -0.297 RESID 97 (Q): H 7.767 7.767 8.148 -0.381 RESID 98 (A): N 121.375 121.375 122.939 -1.564 RESID 98 (A): HA 2.748 2.748 4.070 -1.322 RESID 98 (A): CA 54.408 54.408 55.262 -0.854 RESID 98 (A): CB 20.084 20.084 18.497 1.587 RESID 98 (A): H 7.905 7.905 7.846 0.059 RESID 99 (L): N 118.409 118.409 119.052 -0.643 RESID 99 (L): HA 3.717 3.717 4.041 -0.324 RESID 99 (L): CA 57.529 57.529 57.312 0.217 RESID 99 (L): CB 40.714 40.714 41.409 -0.695 RESID 99 (L): H 7.938 7.938 8.441 -0.503 RESID 100 (R): N 119.771 119.771 119.495 0.276 RESID 100 (R): HA 4.107 4.107 3.831 0.276 RESID 100 (R): CA 59.182 59.182 59.568 -0.386 RESID 100 (R): CB 30.021 30.021 29.895 0.126 RESID 100 (R): H 8.248 8.248 8.444 -0.196 RESID 101 (A): N 119.288 119.288 119.568 -0.280 RESID 101 (A): HA 3.983 3.983 4.001 -0.018 RESID 101 (A): CA 53.663 53.663 54.098 -0.435 RESID 101 (A): CB 17.946 17.946 18.050 -0.104 RESID 101 (A): H 7.324 7.324 7.412 -0.088 RESID 102 (T): N 105.233 105.233 107.496 -2.263 RESID 102 (T): HA 4.429 4.429 4.041 0.388 RESID 102 (T): CA 60.535 60.535 62.724 -2.189 RESID 102 (T): CB 71.036 71.036 69.465 1.571 RESID 102 (T): H 7.113 7.113 7.811 -0.698 RESID 103 (N): N 119.293 119.293 118.789 0.504 RESID 103 (N): HA 4.343 4.343 4.318 0.025 RESID 103 (N): CA 54.462 54.462 54.312 0.150 RESID 103 (N): CB 36.960 36.960 36.475 0.485 RESID 103 (N): H 7.701 7.701 7.799 -0.098 RESID 104 (N): N 108.274 108.274 110.122 -1.848 RESID 104 (N): HA 3.956 3.956 4.284 -0.328 RESID 104 (N): CA 54.757 54.757 54.476 0.281 RESID 104 (N): CB 36.151 36.151 37.364 -1.213 RESID 104 (N): H 9.048 9.048 8.812 0.236 RESID 105 (N): N 118.458 118.458 118.185 0.273 RESID 105 (N): HA 4.728 4.728 4.780 -0.052 RESID 105 (N): CA 53.081 53.081 52.593 0.488 RESID 105 (N): CB 40.405 40.405 39.428 0.976 RESID 105 (N): H 7.061 7.061 7.584 -0.523 RESID 106 (L): N 128.727 128.727 128.527 0.200 RESID 106 (L): HA 3.732 3.732 4.012 -0.280 RESID 106 (L): CA 59.307 59.307 59.055 0.252 RESID 106 (L): CB 42.071 42.071 42.190 -0.119 RESID 106 (L): H 8.718 8.718 8.595 0.123 RESID 107 (E): N 117.325 117.325 117.970 -0.645 RESID 107 (E): HA 3.890 3.890 3.949 -0.059 RESID 107 (E): CA 60.871 60.871 59.754 1.117 RESID 107 (E): CB 28.881 28.881 28.912 -0.031 RESID 107 (E): H 8.390 8.390 8.350 0.040 RESID 108 (R): N 117.912 117.912 119.954 -2.042 RESID 108 (R): HA 4.265 4.265 4.156 0.109 RESID 108 (R): CA 58.748 58.748 58.881 -0.133 RESID 108 (R): CB 30.650 30.650 30.217 0.433 RESID 108 (R): H 8.410 8.410 8.899 -0.489 RESID 109 (A): N 127.124 127.124 123.413 3.711 RESID 109 (A): HA 3.900 3.900 4.123 -0.223 RESID 109 (A): CA 55.518 55.518 55.309 0.208 RESID 109 (A): CB 17.772 17.772 18.369 -0.597 RESID 109 (A): H 9.083 9.083 8.156 0.927 RESID 110 (L): N 118.715 118.715 118.942 -0.227 RESID 110 (L): HA 3.777 3.777 3.803 -0.026 RESID 110 (L): CA 57.997 57.997 58.140 -0.143 RESID 110 (L): CB 40.963 40.963 41.345 -0.382 RESID 110 (L): H 8.215 8.215 8.215 0.000 RESID 111 (D): N 118.516 118.516 119.970 -1.454 RESID 111 (D): HA 4.484 4.484 4.349 0.135 RESID 111 (D): CA 57.634 57.634 58.115 -0.481 RESID 111 (D): CB 41.026 41.026 41.095 -0.069 RESID 111 (D): H 7.400 7.400 8.242 -0.842 RESID 112 (W): N 122.780 122.780 120.998 1.782 RESID 112 (W): HA 4.097 4.097 4.388 -0.291 RESID 112 (W): CA 62.365 62.365 60.414 1.951 RESID 112 (W): CB 29.490 29.490 29.791 -0.301 RESID 112 (W): H 8.525 8.525 8.384 0.141 RESID 113 (I): N 122.469 122.469 118.396 4.073 RESID 113 (I): HA 3.575 3.575 3.542 0.033 RESID 113 (I): CA 66.239 66.239 64.767 1.472 RESID 113 (I): CB 37.688 37.688 37.300 0.388 RESID 113 (I): H 8.618 8.618 8.568 0.050 RESID 114 (F): N 118.665 118.665 121.526 -2.861 RESID 114 (F): HA 4.386 4.386 4.174 0.212 RESID 114 (F): CA 60.111 60.111 60.842 -0.731 RESID 114 (F): CB 38.344 38.344 39.117 -0.773 RESID 114 (F): H 8.109 8.109 8.518 -0.409 RESID 115 (S): N 111.172 111.172 111.224 -0.052 RESID 115 (S): HA 4.333 4.333 4.215 0.118 RESID 115 (S): CA 58.593 58.593 59.728 -1.135 RESID 115 (S): CB 64.067 64.067 62.969 1.098 RESID 115 (S): H 7.723 7.723 7.398 0.325 RESID 116 (H): N 119.686 119.686 120.070 -0.384 RESID 116 (H): HA 4.749 4.749 5.206 -0.457 RESID 116 (H): CA 54.476 54.476 52.411 2.065 RESID 116 (H): CB 27.310 27.310 29.421 -2.111 RESID 116 (H): H 7.407 7.407 7.481 -0.074 RESID 117 (P): HA 4.465 4.465 3.887 0.578 RESID 117 (P): CA 64.170 64.170 64.866 -0.696 RESID 117 (P): CB 31.939 31.939 32.025 -0.086 RESID 118 (E): N 119.986 119.986 113.560 6.426 RESID 118 (E): HA 4.338 4.338 4.156 0.182 RESID 118 (E): CA 56.440 56.440 56.201 0.239 RESID 118 (E): CB 29.469 29.469 30.592 -1.123 RESID 118 (E): H 8.667 8.667 8.182 0.485 RESID 119 (F): N 121.581 121.581 115.989 5.592 RESID 119 (F): HA 4.632 4.632 4.715 -0.083 RESID 119 (F): CA 57.981 57.981 56.720 1.261 RESID 119 (F): CB 39.805 39.805 39.626 0.179 RESID 119 (F): H 8.054 8.054 7.699 0.355 RESID 120 (E): N 123.882 123.882 118.225 5.657 RESID 120 (E): HA 4.273 4.273 3.780 0.493 RESID 120 (E): CA 56.127 56.127 57.347 -1.220 RESID 120 (E): CB 30.789 30.789 29.290 1.499 RESID 120 (E): H 8.264 8.264 7.351 0.913 RESID 121 (E): N 122.504 122.504 119.508 2.996 RESID 121 (E): HA 4.213 4.213 3.841 0.372 RESID 121 (E): CA 56.634 56.634 57.410 -0.776 RESID 121 (E): CB 30.580 30.580 29.398 1.181 RESID 121 (E): H 8.398 8.398 8.409 -0.011 RESID 122 (D): N 121.820 121.820 118.566 3.254 RESID 122 (D): HA 4.627 4.627 4.707 -0.080 RESID 122 (D): CA 54.443 54.443 53.303 1.140 RESID 122 (D): CB 41.237 41.237 42.539 -1.302 RESID 122 (D): H 8.478 8.478 8.371 0.107 RESID 123 (S): N 116.397 116.397 117.950 -1.553 RESID 123 (S): HA 4.392 4.392 4.535 -0.143 RESID 123 (S): CA 58.605 58.605 58.837 -0.232 RESID 123 (S): CB 64.064 64.064 63.834 0.230 RESID 123 (S): H 8.236 8.236 8.791 -0.555 RESID 124 (D): N 122.070 122.070 121.560 0.510 RESID 124 (D): HA 4.599 4.599 4.777 -0.178 RESID 124 (D): CA 54.501 54.501 54.250 0.251 RESID 124 (D): CB 41.106 41.106 41.187 -0.081 RESID 124 (D): H 8.378 8.378 8.322 0.056 RESID 125 (F): N 120.274 120.274 125.329 -5.055 RESID 125 (F): HA 4.623 4.623 4.865 -0.242 RESID 125 (F): CA 57.913 57.913 57.924 -0.011 RESID 125 (F): CB 39.601 39.601 39.481 0.120 RESID 125 (F): H 8.049 8.049 8.648 -0.599 N HA C CA CB H RESID 3 (D): -1.526 0.062 ----- -0.705 1.318 -0.492 RESID 4 (E): 4.458 -0.139 ----- 0.157 0.049 0.869 RESID 5 (S): -0.838 0.141 ----- 0.225 -0.537 0.057 RESID 6 (S): 0.947 0.050 ----- -0.353 0.324 -0.053 RESID 7 (V): -1.714 -0.650 ----- 2.159 -0.095 -0.341 RESID 8 (M): -2.277 0.370 ----- -1.784 -0.824 -0.213 RESID 9 (Q): 0.034 0.173 ----- 0.230 0.129 -0.234 RESID 10 (L): -1.050 0.415 ----- -0.205 1.424 -0.329 RESID 11 (A): 5.304 0.036 ----- 0.979 -0.955 0.428 RESID 12 (E): 1.808 -0.025 ----- 0.236 -1.016 0.375 RESID 13 (M): 2.547 -0.485 ----- 1.105 0.267 -0.428 RESID 14 (G): -4.002 ----- ----- -0.714 ----- 0.193 RESID 15 (F): 0.635 -0.141 ----- 1.836 -2.351 -1.247 RESID 16 (P): ----- 0.035 ----- -0.371 2.098 ----- RESID 17 (L): 2.808 -0.627 ----- 5.796 2.401 0.610 RESID 18 (E): -9.579 0.089 ----- -0.584 -0.670 1.034 RESID 19 (A): -2.389 -0.324 ----- -0.413 -0.341 -1.383 RESID 20 (C): -0.597 -0.354 ----- 0.452 0.250 -0.752 RESID 21 (R): -3.418 -0.241 ----- 0.208 0.144 0.191 RESID 22 (K): -0.548 -0.813 ----- 1.244 -0.262 -1.161 RESID 23 (A): -2.747 -1.033 ----- 0.001 1.785 0.340 RESID 24 (V): -2.846 -0.140 ----- -1.075 0.242 -1.398 RESID 25 (Y): -0.204 -0.276 ----- 1.331 0.207 0.284 RESID 26 (F): -1.875 0.270 ----- 0.096 -1.641 1.455 RESID 27 (T): -3.888 0.697 ----- -2.461 0.075 -1.097 RESID 28 (G): -2.640 ----- ----- 1.604 ----- -0.343 RESID 29 (N): 2.150 0.017 ----- -0.183 -0.163 0.578 RESID 30 (M): 1.003 0.262 ----- -0.425 0.406 0.523 RESID 31 (G): 3.767 ----- ----- -0.141 ----- 0.769 RESID 32 (A): -3.355 -0.008 ----- 0.469 0.155 0.197 RESID 33 (E): 1.370 -0.078 ----- 1.556 -0.108 -0.017 RESID 34 (V): -2.691 0.133 ----- -1.058 0.220 0.163 RESID 35 (A): 1.188 -0.026 ----- -0.101 1.533 -0.624 RESID 36 (F): 0.627 -0.071 ----- -0.469 -0.244 0.069 RESID 37 (N): -2.998 0.098 ----- 0.229 -0.166 -0.884 RESID 38 (W): -2.119 -0.136 ----- 1.582 0.794 -0.692 RESID 39 (I): 0.842 -0.225 ----- 2.820 -1.768 -0.082 RESID 40 (I): -1.379 -0.152 ----- -0.605 -0.450 0.052 RESID 41 (V): -1.611 -0.055 ----- -0.606 0.860 -0.457 RESID 42 (H): -2.297 -0.356 ----- 1.438 -1.769 -0.200 RESID 43 (M): -0.172 -2.158 ----- -0.139 0.094 -0.340 RESID 44 (E): -0.700 0.302 ----- -1.598 0.231 -0.058 RESID 45 (E): 1.190 -0.130 ----- 2.188 -0.301 0.379 RESID 46 (P): ----- 0.248 ----- -0.418 -0.122 ----- RESID 47 (D): -0.053 0.101 ----- -1.123 -0.924 -0.221 RESID 48 (F): 3.889 0.203 ----- 1.582 0.871 0.355 RESID 49 (A): -5.178 -0.463 ----- 0.716 1.322 1.386 RESID 50 (E): -3.514 0.218 ----- -0.380 -0.278 -0.596 RESID 51 (P): ----- -0.057 ----- -0.100 1.886 ----- RESID 52 (L): -2.582 -0.387 ----- 0.591 0.056 0.378 RESID 53 (T): 3.044 0.295 ----- -1.275 1.466 -0.013 RESID 54 (M): 0.795 -0.038 ----- -0.423 -0.229 -0.030 RESID 55 (P): ----- -0.560 ----- 1.865 -2.102 ----- RESID 56 (G): 3.182 ----- ----- -0.191 ----- 0.047 RESID 57 (Y): -0.139 0.257 ----- 0.477 1.436 0.072 RESID 58 (G): -0.237 ----- ----- 1.190 ----- 0.409 RESID 59 (G): -2.266 ----- ----- 0.124 ----- -0.393 RESID 60 (A): 2.058 0.196 ----- 0.865 0.163 0.428 RESID 61 (A): -2.417 0.025 ----- 0.230 -0.069 -0.334 RESID 62 (S): -0.943 -0.091 ----- 0.664 0.121 0.389 RESID 63 (A): -0.417 -0.101 ----- 0.746 0.277 -0.160 RESID 64 (G): 0.966 ----- ----- 0.833 ----- 0.508 RESID 65 (A): -1.876 -0.613 ----- 0.595 -0.153 -0.202 RESID 66 (S): -1.740 -0.101 ----- 0.380 -1.354 -0.220 RESID 67 (V): -1.141 -0.405 ----- 0.711 -0.251 -0.006 RESID 68 (F): -2.864 -0.110 ----- 0.877 -0.646 -0.152 RESID 69 (G): 0.817 ----- ----- 0.394 ----- -0.608 RESID 70 (A): -2.290 -0.352 ----- 1.175 -2.512 -0.536 RESID 71 (S): -5.276 0.000 ----- -0.504 2.893 -0.417 RESID 72 (G): -1.105 ----- ----- -0.101 ----- -0.098 RESID 73 (L): -1.516 -0.117 ----- -1.190 -0.110 0.181 RESID 74 (D): -0.161 -0.181 ----- -0.345 -0.226 -0.090 RESID 75 (N): -2.874 -0.080 ----- 1.079 -0.022 -0.448 RESID 76 (Q): 0.416 -0.061 ----- -0.483 -0.841 0.255 RESID 77 (P): ----- 0.115 ----- -0.718 0.223 ----- RESID 78 (P): ----- 0.027 ----- -0.203 0.234 ----- RESID 79 (E): 1.129 -0.005 ----- -0.856 0.261 0.142 RESID 80 (E): -2.876 0.004 ----- 0.286 -0.441 0.857 RESID 81 (I): -2.244 0.201 ----- -1.111 -1.136 -0.450 RESID 82 (V): 3.280 -0.523 ----- 0.927 0.533 -0.985 RESID 83 (A): -4.813 0.324 ----- -0.975 -0.141 0.481 RESID 84 (I): 0.021 0.133 ----- -0.489 0.079 -0.418 RESID 85 (I): 0.137 0.129 ----- 0.294 0.080 -1.255 RESID 86 (T): -1.732 0.332 ----- -0.278 -0.266 0.804 RESID 87 (S): 3.758 0.088 ----- 0.847 -0.230 0.040 RESID 88 (M): 1.367 0.097 ----- 0.767 0.763 -0.320 RESID 89 (G): 1.818 ----- ----- 0.142 ----- 0.378 RESID 90 (F): -1.913 -0.067 ----- 0.638 -0.756 -0.800 RESID 91 (Q): 0.506 -0.323 ----- 1.270 -1.815 0.454 RESID 92 (R): -3.087 -0.310 ----- 0.183 -0.304 0.222 RESID 93 (N): -2.651 -0.113 ----- 0.437 -0.510 0.555 RESID 94 (Q): 1.121 -0.199 ----- -0.503 0.652 -1.465 RESID 95 (A): -2.037 -0.276 ----- 0.518 1.079 -0.402 RESID 96 (I): -4.041 -0.133 ----- -0.518 -0.072 0.066 RESID 97 (Q): -0.731 -0.137 ----- -0.477 -0.297 -0.381 RESID 98 (A): -1.564 -1.322 ----- -0.854 1.587 0.059 RESID 99 (L): -0.643 -0.324 ----- 0.217 -0.695 -0.503 RESID 100 (R): 0.276 0.276 ----- -0.386 0.126 -0.196 RESID 101 (A): -0.280 -0.018 ----- -0.435 -0.104 -0.088 RESID 102 (T): -2.263 0.388 ----- -2.189 1.571 -0.698 RESID 103 (N): 0.504 0.025 ----- 0.150 0.485 -0.098 RESID 104 (N): -1.848 -0.328 ----- 0.281 -1.213 0.236 RESID 105 (N): 0.273 -0.052 ----- 0.488 0.976 -0.523 RESID 106 (L): 0.200 -0.280 ----- 0.252 -0.119 0.123 RESID 107 (E): -0.645 -0.059 ----- 1.117 -0.031 0.040 RESID 108 (R): -2.042 0.109 ----- -0.133 0.433 -0.489 RESID 109 (A): 3.711 -0.223 ----- 0.208 -0.597 0.927 RESID 110 (L): -0.227 -0.026 ----- -0.143 -0.382 0.000 RESID 111 (D): -1.454 0.135 ----- -0.481 -0.069 -0.842 RESID 112 (W): 1.782 -0.291 ----- 1.951 -0.301 0.141 RESID 113 (I): 4.073 0.033 ----- 1.472 0.388 0.050 RESID 114 (F): -2.861 0.212 ----- -0.731 -0.773 -0.409 RESID 115 (S): -0.052 0.118 ----- -1.135 1.098 0.325 RESID 116 (H): -0.384 -0.457 ----- 2.065 -2.111 -0.074 RESID 117 (P): ----- 0.578 ----- -0.696 -0.086 ----- RESID 118 (E): 6.426 0.182 ----- 0.239 -1.123 0.485 RESID 119 (F): 5.592 -0.083 ----- 1.261 0.179 0.355 RESID 120 (E): 5.657 0.493 ----- -1.220 1.499 0.913 RESID 121 (E): 2.996 0.372 ----- -0.776 1.181 -0.011 RESID 122 (D): 3.254 -0.080 ----- 1.140 -1.302 0.107 RESID 123 (S): -1.553 -0.143 ----- -0.232 0.230 -0.555 RESID 124 (D): 0.510 -0.178 ----- 0.251 -0.081 0.056 RESID 125 (F): -5.055 -0.242 ----- -0.011 0.120 -0.599 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 117 Average Difference: 0.480 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 129 Average Difference: 0.062 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 124 Average Difference: -0.198 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 114 Average Difference: -0.024 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 117 Average Difference: 0.070 +/- 0.555 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 122.837 -5.571 RESID 2 (I): HA 3.919 3.919 4.455 -0.536 RESID 2 (I): CA 60.653 60.653 61.660 -1.007 RESID 2 (I): CB 41.029 41.029 38.427 2.602 RESID 2 (I): H 7.746 7.746 7.824 -0.078 RESID 3 (D): N 125.895 125.895 129.267 -3.372 RESID 3 (D): HA 4.606 4.606 4.522 0.084 RESID 3 (D): CA 54.349 54.349 54.099 0.250 RESID 3 (D): CB 41.214 41.214 40.479 0.735 RESID 3 (D): H 8.328 8.328 9.254 -0.926 RESID 4 (E): N 128.620 128.620 124.006 4.614 RESID 4 (E): HA 3.948 3.948 4.055 -0.107 RESID 4 (E): CA 58.981 58.981 58.596 0.385 RESID 4 (E): CB 29.631 29.631 29.691 -0.059 RESID 4 (E): H 8.991 8.991 8.050 0.941 RESID 5 (S): N 115.342 115.342 115.343 -0.001 RESID 5 (S): HA 4.254 4.254 4.112 0.142 RESID 5 (S): CA 61.961 61.961 62.146 -0.185 RESID 5 (S): CB 62.222 62.222 62.814 -0.592 RESID 5 (S): H 8.634 8.634 8.552 0.082 RESID 6 (S): N 119.418 119.418 117.582 1.836 RESID 6 (S): HA 4.354 4.354 4.202 0.152 RESID 6 (S): CA 61.729 61.729 61.769 -0.040 RESID 6 (S): CB 63.366 63.366 62.958 0.408 RESID 6 (S): H 7.670 7.670 7.721 -0.051 RESID 7 (V): N 120.774 120.774 123.301 -2.527 RESID 7 (V): HA 3.234 3.234 3.905 -0.671 RESID 7 (V): CA 67.151 67.151 65.182 1.969 RESID 7 (V): CB 31.792 31.792 31.782 0.010 RESID 7 (V): H 7.286 7.286 7.817 -0.531 RESID 8 (M): N 116.159 116.159 118.616 -2.457 RESID 8 (M): HA 4.356 4.356 4.048 0.308 RESID 8 (M): CA 57.482 57.482 59.751 -2.269 RESID 8 (M): CB 31.341 31.341 32.106 -0.765 RESID 8 (M): H 8.244 8.244 8.600 -0.356 RESID 9 (Q): N 119.708 119.708 119.315 0.393 RESID 9 (Q): HA 4.101 4.101 4.046 0.055 RESID 9 (Q): CA 59.331 59.331 58.793 0.538 RESID 9 (Q): CB 28.880 28.880 28.619 0.261 RESID 9 (Q): H 7.855 7.855 7.760 0.095 RESID 10 (L): N 118.986 118.986 119.334 -0.348 RESID 10 (L): HA 4.463 4.463 4.108 0.355 RESID 10 (L): CA 57.438 57.438 57.376 0.062 RESID 10 (L): CB 42.943 42.943 41.754 1.189 RESID 10 (L): H 7.432 7.432 7.617 -0.185 RESID 11 (A): N 125.146 125.146 121.743 3.403 RESID 11 (A): HA 4.411 4.411 4.457 -0.046 RESID 11 (A): CA 55.259 55.259 54.591 0.668 RESID 11 (A): CB 17.734 17.734 18.636 -0.902 RESID 11 (A): H 8.797 8.797 8.423 0.374 RESID 12 (E): N 119.871 119.871 116.669 3.202 RESID 12 (E): HA 4.117 4.117 4.135 -0.018 RESID 12 (E): CA 58.473 58.473 58.496 -0.023 RESID 12 (E): CB 29.531 29.531 29.521 0.010 RESID 12 (E): H 8.178 8.178 8.611 -0.433 RESID 13 (M): N 116.292 116.292 111.590 4.702 RESID 13 (M): HA 4.296 4.296 4.567 -0.271 RESID 13 (M): CA 56.797 56.797 55.544 1.253 RESID 13 (M): CB 33.221 33.221 33.478 -0.257 RESID 13 (M): H 7.619 7.619 7.338 0.281 RESID 14 (G): N 104.580 104.580 108.304 -3.724 RESID 14 (G): CA 44.860 44.860 45.107 -0.247 RESID 14 (G): H 7.873 7.873 7.608 0.265 RESID 15 (F): N 118.802 118.802 119.239 -0.437 RESID 15 (F): HA 5.017 5.017 5.079 -0.062 RESID 15 (F): CA 56.352 56.352 54.304 2.048 RESID 15 (F): CB 39.395 39.395 40.585 -1.190 RESID 15 (F): H 6.623 6.623 7.532 -0.909 RESID 16 (P): HA 4.530 4.530 4.488 0.042 RESID 16 (P): CA 63.064 63.064 63.115 -0.051 RESID 16 (P): CB 32.293 32.293 30.518 1.775 RESID 17 (L): N 128.389 128.389 126.064 2.325 RESID 17 (L): HA 3.945 3.945 4.467 -0.522 RESID 17 (L): CA 59.601 59.601 54.172 5.429 RESID 17 (L): CB 42.248 42.248 39.754 2.494 RESID 17 (L): H 9.041 9.041 8.367 0.674 RESID 18 (E): N 114.837 114.837 124.393 -9.556 RESID 18 (E): HA 4.067 4.067 3.987 0.080 RESID 18 (E): CA 59.139 59.139 59.496 -0.357 RESID 18 (E): CB 28.874 28.874 29.562 -0.688 RESID 18 (E): H 9.267 9.267 8.663 0.604 RESID 19 (A): N 119.137 119.137 122.022 -2.885 RESID 19 (A): HA 3.918 3.918 4.229 -0.311 RESID 19 (A): CA 54.872 54.872 55.201 -0.329 RESID 19 (A): CB 17.972 17.972 18.166 -0.194 RESID 19 (A): H 6.838 6.838 8.063 -1.225 RESID 20 (C): N 116.877 116.877 117.426 -0.549 RESID 20 (C): HA 3.891 3.891 4.252 -0.361 RESID 20 (C): CA 63.356 63.356 62.372 0.984 RESID 20 (C): CB 28.018 28.018 27.559 0.459 RESID 20 (C): H 7.610 7.610 8.294 -0.684 RESID 21 (R): N 117.434 117.434 120.838 -3.404 RESID 21 (R): HA 3.696 3.696 3.934 -0.238 RESID 21 (R): CA 60.192 60.192 59.998 0.194 RESID 21 (R): CB 30.175 30.175 30.251 -0.076 RESID 21 (R): H 7.965 7.965 7.823 0.142 RESID 22 (K): N 117.667 117.667 117.649 0.018 RESID 22 (K): HA 3.412 3.412 4.246 -0.834 RESID 22 (K): CA 60.181 60.181 59.023 1.158 RESID 22 (K): CB 32.085 32.085 32.147 -0.062 RESID 22 (K): H 7.392 7.392 8.564 -1.172 RESID 23 (A): N 120.670 120.670 123.788 -3.118 RESID 23 (A): HA 3.015 3.015 4.207 -1.192 RESID 23 (A): CA 54.845 54.845 54.904 -0.059 RESID 23 (A): CB 19.900 19.900 18.335 1.565 RESID 23 (A): H 8.043 8.043 7.756 0.287 RESID 24 (V): N 117.629 117.629 120.087 -2.458 RESID 24 (V): HA 3.510 3.510 3.608 -0.098 RESID 24 (V): CA 65.665 65.665 66.867 -1.202 RESID 24 (V): CB 32.009 32.009 31.669 0.340 RESID 24 (V): H 7.381 7.381 8.832 -1.451 RESID 25 (Y): N 120.392 120.392 121.308 -0.916 RESID 25 (Y): HA 3.860 3.860 4.125 -0.265 RESID 25 (Y): CA 62.098 62.098 61.496 0.602 RESID 25 (Y): CB 38.735 38.735 38.585 0.150 RESID 25 (Y): H 8.029 8.029 7.805 0.224 RESID 26 (F): N 116.460 116.460 120.316 -3.856 RESID 26 (F): HA 4.181 4.181 4.091 0.090 RESID 26 (F): CA 60.345 60.345 60.736 -0.391 RESID 26 (F): CB 37.917 37.917 39.179 -1.262 RESID 26 (F): H 9.102 9.102 8.285 0.817 RESID 27 (T): N 106.212 106.212 109.305 -3.093 RESID 27 (T): HA 4.477 4.477 3.766 0.711 RESID 27 (T): CA 61.195 61.195 62.493 -1.298 RESID 27 (T): CB 69.061 69.061 69.093 -0.032 RESID 27 (T): H 7.050 7.050 8.027 -0.977 RESID 28 (G): N 107.275 107.275 109.756 -2.481 RESID 28 (G): CA 46.575 46.575 44.909 1.666 RESID 28 (G): H 7.278 7.278 7.331 -0.053 RESID 29 (N): N 118.189 118.189 115.359 2.830 RESID 29 (N): HA 4.342 4.342 4.293 0.049 RESID 29 (N): CA 53.614 53.614 54.288 -0.674 RESID 29 (N): CB 37.302 37.302 36.873 0.429 RESID 29 (N): H 8.704 8.704 8.572 0.132 RESID 30 (M): N 119.241 119.241 118.726 0.515 RESID 30 (M): HA 4.791 4.791 4.536 0.255 RESID 30 (M): CA 53.943 53.943 53.500 0.443 RESID 30 (M): CB 33.263 33.263 31.371 1.892 RESID 30 (M): H 8.921 8.921 7.468 1.453 RESID 31 (G): N 109.623 109.623 107.125 2.498 RESID 31 (G): CA 44.151 44.151 44.629 -0.478 RESID 31 (G): H 8.349 8.349 7.717 0.632 RESID 32 (A): N 121.096 121.096 122.714 -1.618 RESID 32 (A): HA 3.980 3.980 4.121 -0.141 RESID 32 (A): CA 55.192 55.192 54.588 0.604 RESID 32 (A): CB 19.058 19.058 18.971 0.087 RESID 32 (A): H 8.899 8.899 8.589 0.310 RESID 33 (E): N 119.428 119.428 119.004 0.424 RESID 33 (E): HA 4.095 4.095 4.122 -0.027 RESID 33 (E): CA 60.864 60.864 59.383 1.480 RESID 33 (E): CB 28.661 28.661 28.839 -0.178 RESID 33 (E): H 8.705 8.705 8.477 0.228 RESID 34 (V): N 117.216 117.216 119.691 -2.475 RESID 34 (V): HA 4.062 4.062 3.858 0.204 RESID 34 (V): CA 65.178 65.178 66.343 -1.165 RESID 34 (V): CB 31.684 31.684 31.345 0.340 RESID 34 (V): H 8.178 8.178 7.623 0.555 RESID 35 (A): N 123.635 123.635 122.672 0.963 RESID 35 (A): HA 4.289 4.289 4.327 -0.038 RESID 35 (A): CA 54.787 54.787 54.908 -0.121 RESID 35 (A): CB 19.794 19.794 18.297 1.497 RESID 35 (A): H 7.178 7.178 7.613 -0.435 RESID 36 (F): N 120.976 120.976 121.168 -0.192 RESID 36 (F): HA 4.079 4.079 4.195 -0.116 RESID 36 (F): CA 61.339 61.339 61.318 0.021 RESID 36 (F): CB 38.952 38.952 39.400 -0.448 RESID 36 (F): H 8.832 8.832 8.884 -0.052 RESID 37 (N): N 114.823 114.823 118.057 -3.234 RESID 37 (N): HA 4.318 4.318 4.303 0.015 RESID 37 (N): CA 56.379 56.379 56.597 -0.218 RESID 37 (N): CB 38.288 38.288 38.612 -0.324 RESID 37 (N): H 7.591 7.591 8.443 -0.852 RESID 38 (W): N 119.984 119.984 120.602 -0.618 RESID 38 (W): HA 4.191 4.191 4.447 -0.256 RESID 38 (W): CA 62.279 62.279 60.538 1.741 RESID 38 (W): CB 30.545 30.545 29.868 0.677 RESID 38 (W): H 7.630 7.630 8.269 -0.639 RESID 39 (I): N 121.183 121.183 119.885 1.298 RESID 39 (I): HA 3.647 3.647 3.853 -0.206 RESID 39 (I): CA 65.651 65.651 62.372 3.279 RESID 39 (I): CB 36.375 36.375 38.042 -1.667 RESID 39 (I): H 8.017 8.017 7.811 0.206 RESID 40 (I): N 115.084 115.084 117.153 -2.069 RESID 40 (I): HA 3.665 3.665 3.760 -0.095 RESID 40 (I): CA 63.224 63.224 64.184 -0.961 RESID 40 (I): CB 36.681 36.681 37.356 -0.675 RESID 40 (I): H 7.474 7.474 7.505 -0.031 RESID 41 (V): N 116.045 116.045 119.459 -3.414 RESID 41 (V): HA 3.661 3.661 3.607 0.054 RESID 41 (V): CA 64.452 64.452 65.562 -1.110 RESID 41 (V): CB 32.156 32.156 31.476 0.680 RESID 41 (V): H 7.054 7.054 7.349 -0.295 RESID 42 (H): N 115.595 115.595 115.988 -0.393 RESID 42 (H): HA 4.098 4.098 4.533 -0.435 RESID 42 (H): CA 57.365 57.365 55.675 1.690 RESID 42 (H): CB 28.251 28.251 29.409 -1.158 RESID 42 (H): H 7.353 7.353 7.464 -0.111 RESID 43 (M): N 117.495 117.495 117.299 0.196 RESID 43 (M): HA 2.064 2.064 4.197 -2.133 RESID 43 (M): CA 57.980 57.980 58.121 -0.141 RESID 43 (M): CB 32.258 32.258 31.788 0.470 RESID 43 (M): H 7.373 7.373 7.260 0.113 RESID 44 (E): N 116.844 116.844 116.316 0.528 RESID 44 (E): HA 4.346 4.346 4.204 0.142 RESID 44 (E): CA 55.838 55.838 55.970 -0.132 RESID 44 (E): CB 29.351 29.351 28.825 0.526 RESID 44 (E): H 8.102 8.102 8.068 0.034 RESID 45 (E): N 121.925 121.925 121.427 0.498 RESID 45 (E): HA 4.426 4.426 4.760 -0.334 RESID 45 (E): CA 55.141 55.141 53.559 1.582 RESID 45 (E): CB 28.513 28.513 29.545 -1.032 RESID 45 (E): H 7.853 7.853 7.474 0.379 RESID 46 (P): HA 4.440 4.440 4.151 0.289 RESID 46 (P): CA 65.070 65.070 65.505 -0.435 RESID 46 (P): CB 31.850 31.850 32.143 -0.293 RESID 47 (D): N 115.051 115.051 117.815 -2.764 RESID 47 (D): HA 4.686 4.686 4.517 0.169 RESID 47 (D): CA 52.841 52.841 54.977 -2.136 RESID 47 (D): CB 39.711 39.711 40.321 -0.610 RESID 47 (D): H 8.437 8.437 8.757 -0.320 RESID 48 (F): N 122.693 122.693 117.374 5.319 RESID 48 (F): HA 4.522 4.522 4.345 0.177 RESID 48 (F): CA 60.887 60.887 59.055 1.832 RESID 48 (F): CB 40.495 40.495 38.862 1.633 RESID 48 (F): H 7.695 7.695 8.163 -0.468 RESID 49 (A): N 117.185 117.185 121.022 -3.837 RESID 49 (A): HA 4.099 4.099 4.719 -0.620 RESID 49 (A): CA 51.211 51.211 50.615 0.596 RESID 49 (A): CB 19.067 19.067 19.526 -0.460 RESID 49 (A): H 8.643 8.643 7.222 1.421 RESID 50 (E): N 119.707 119.707 123.566 -3.859 RESID 50 (E): HA 4.412 4.412 4.141 0.271 RESID 50 (E): CA 54.755 54.755 55.476 -0.721 RESID 50 (E): CB 29.274 29.274 29.277 -0.003 RESID 50 (E): H 7.412 7.412 8.188 -0.776 RESID 51 (P): HA 4.315 4.315 4.517 -0.202 RESID 51 (P): CA 62.863 62.863 62.400 0.463 RESID 51 (P): CB 32.408 32.408 30.568 1.840 RESID 52 (L): N 123.507 123.507 124.164 -0.657 RESID 52 (L): HA 4.210 4.210 4.621 -0.411 RESID 52 (L): CA 55.217 55.217 55.292 -0.075 RESID 52 (L): CB 42.918 42.918 42.919 -0.001 RESID 52 (L): H 8.475 8.475 7.967 0.508 RESID 53 (T): N 119.005 119.005 119.693 -0.688 RESID 53 (T): HA 4.292 4.292 4.107 0.185 RESID 53 (T): CA 61.478 61.478 62.978 -1.500 RESID 53 (T): CB 69.752 69.752 68.816 0.936 RESID 53 (T): H 8.371 8.371 8.422 -0.051 RESID 54 (M): N 124.439 124.439 123.835 0.604 RESID 54 (M): HA 4.651 4.651 4.616 0.035 RESID 54 (M): CA 53.235 53.235 52.474 0.761 RESID 54 (M): CB 32.605 32.605 31.430 1.175 RESID 54 (M): H 8.264 8.264 8.464 -0.200 RESID 55 (P): HA 4.368 4.368 4.715 -0.347 RESID 55 (P): CA 63.668 63.668 62.045 1.623 RESID 55 (P): CB 32.038 32.038 33.277 -1.239 RESID 56 (G): N 109.663 109.663 107.108 2.555 RESID 56 (G): CA 45.314 45.314 44.982 0.332 RESID 56 (G): H 8.461 8.461 8.129 0.332 RESID 57 (Y): N 120.317 120.317 121.563 -1.246 RESID 57 (Y): HA 4.528 4.528 4.536 -0.008 RESID 57 (Y): CA 58.132 58.132 58.014 0.118 RESID 57 (Y): CB 38.958 38.958 38.758 0.200 RESID 57 (Y): H 8.033 8.033 8.567 -0.534 RESID 58 (G): N 111.694 111.694 115.368 -3.674 RESID 58 (G): CA 45.489 45.489 44.487 1.002 RESID 58 (G): H 8.423 8.423 8.278 0.145 RESID 59 (G): N 108.403 108.403 109.098 -0.695 RESID 59 (G): CA 45.210 45.210 44.246 0.964 RESID 59 (G): H 7.871 7.871 8.084 -0.213 RESID 60 (A): N 123.835 123.835 126.794 -2.959 RESID 60 (A): HA 4.294 4.294 4.126 0.168 RESID 60 (A): CA 52.710 52.710 54.495 -1.785 RESID 60 (A): CB 19.353 19.353 19.051 0.302 RESID 60 (A): H 8.207 8.207 8.221 -0.014 RESID 61 (A): N 123.032 123.032 118.848 4.184 RESID 61 (A): HA 4.316 4.316 4.295 0.021 RESID 61 (A): CA 52.751 52.751 52.013 0.738 RESID 61 (A): CB 19.096 19.096 19.208 -0.112 RESID 61 (A): H 8.331 8.331 8.169 0.162 RESID 62 (S): N 114.625 114.625 115.691 -1.066 RESID 62 (S): HA 4.406 4.406 4.612 -0.206 RESID 62 (S): CA 58.283 58.283 57.010 1.273 RESID 62 (S): CB 63.858 63.858 63.566 0.292 RESID 62 (S): H 8.158 8.158 7.914 0.244 RESID 63 (A): N 125.890 125.890 128.990 -3.100 RESID 63 (A): HA 4.314 4.314 4.507 -0.193 RESID 63 (A): CA 52.926 52.926 52.566 0.359 RESID 63 (A): CB 19.216 19.216 19.714 -0.498 RESID 63 (A): H 8.294 8.294 8.448 -0.154 RESID 64 (G): N 107.980 107.980 103.945 4.035 RESID 64 (G): CA 45.324 45.324 45.123 0.201 RESID 64 (G): H 8.321 8.321 8.003 0.318 RESID 65 (A): N 123.524 123.524 122.387 1.137 RESID 65 (A): HA 4.330 4.330 4.676 -0.346 RESID 65 (A): CA 52.589 52.589 52.110 0.479 RESID 65 (A): CB 19.438 19.438 18.307 1.131 RESID 65 (A): H 8.088 8.088 7.874 0.214 RESID 66 (S): N 115.072 115.072 113.977 1.095 RESID 66 (S): HA 4.442 4.442 4.673 -0.231 RESID 66 (S): CA 58.334 58.334 58.821 -0.486 RESID 66 (S): CB 63.804 63.804 63.683 0.121 RESID 66 (S): H 8.297 8.297 8.151 0.146 RESID 67 (V): N 121.228 121.228 125.412 -4.184 RESID 67 (V): HA 4.075 4.075 4.066 0.009 RESID 67 (V): CA 62.417 62.417 62.959 -0.542 RESID 67 (V): CB 32.611 32.611 30.582 2.029 RESID 67 (V): H 8.007 8.007 7.552 0.455 RESID 68 (F): N 123.068 123.068 124.375 -1.307 RESID 68 (F): HA 4.618 4.618 4.898 -0.280 RESID 68 (F): CA 57.981 57.981 56.781 1.200 RESID 68 (F): CB 39.618 39.618 39.716 -0.098 RESID 68 (F): H 8.255 8.255 7.400 0.855 RESID 69 (G): N 110.709 110.709 112.126 -1.417 RESID 69 (G): CA 45.339 45.339 44.572 0.767 RESID 69 (G): H 8.234 8.234 8.584 -0.350 RESID 70 (A): N 123.857 123.857 126.371 -2.514 RESID 70 (A): HA 4.348 4.348 4.375 -0.027 RESID 70 (A): CA 52.626 52.626 51.724 0.902 RESID 70 (A): CB 19.386 19.386 19.750 -0.364 RESID 70 (A): H 8.140 8.140 8.221 -0.081 RESID 71 (S): N 115.019 115.019 116.716 -1.697 RESID 71 (S): HA 4.441 4.441 4.299 0.142 RESID 71 (S): CA 58.592 58.592 59.543 -0.951 RESID 71 (S): CB 63.975 63.975 63.520 0.455 RESID 71 (S): H 8.379 8.379 8.526 -0.147 RESID 72 (G): N 110.640 110.640 109.963 0.677 RESID 72 (G): CA 45.546 45.546 45.291 0.255 RESID 72 (G): H 8.395 8.395 7.752 0.643 RESID 73 (L): N 121.191 121.191 126.892 -5.701 RESID 73 (L): HA 4.319 4.319 4.433 -0.114 RESID 73 (L): CA 55.292 55.292 54.342 0.950 RESID 73 (L): CB 42.355 42.355 41.091 1.264 RESID 73 (L): H 8.088 8.088 8.444 -0.356 RESID 74 (D): N 120.099 120.099 124.685 -4.586 RESID 74 (D): HA 4.549 4.549 4.374 0.175 RESID 74 (D): CA 54.451 54.451 55.002 -0.551 RESID 74 (D): CB 41.071 41.071 40.662 0.409 RESID 74 (D): H 8.312 8.312 8.364 -0.052 RESID 75 (N): N 118.544 118.544 122.048 -3.504 RESID 75 (N): HA 4.627 4.627 4.757 -0.130 RESID 75 (N): CA 53.043 53.043 52.859 0.184 RESID 75 (N): CB 38.723 38.723 38.555 0.168 RESID 75 (N): H 8.254 8.254 8.523 -0.269 RESID 76 (Q): N 121.475 121.475 122.157 -0.682 RESID 76 (Q): HA 4.527 4.527 4.584 -0.057 RESID 76 (Q): CA 53.613 53.613 53.671 -0.058 RESID 76 (Q): CB 28.697 28.697 29.509 -0.812 RESID 76 (Q): H 8.228 8.228 8.170 0.058 RESID 77 (P): HA 4.566 4.566 4.447 0.119 RESID 77 (P): CA 61.219 61.219 61.995 -0.776 RESID 77 (P): CB 31.453 31.453 31.366 0.086 RESID 78 (P): HA 4.449 4.449 4.440 0.009 RESID 78 (P): CA 62.743 62.743 63.004 -0.261 RESID 78 (P): CB 32.168 32.168 31.897 0.271 RESID 79 (E): N 127.716 127.716 125.642 2.074 RESID 79 (E): HA 3.843 3.843 3.796 0.047 RESID 79 (E): CA 59.074 59.074 59.789 -0.715 RESID 79 (E): CB 28.921 28.921 28.789 0.132 RESID 79 (E): H 9.073 9.073 8.844 0.229 RESID 80 (E): N 117.579 117.579 120.450 -2.871 RESID 80 (E): HA 4.120 4.120 4.101 0.019 RESID 80 (E): CA 59.468 59.468 58.945 0.523 RESID 80 (E): CB 28.680 28.680 28.810 -0.130 RESID 80 (E): H 9.604 9.604 8.765 0.839 RESID 81 (I): N 117.488 117.488 119.620 -2.132 RESID 81 (I): HA 4.068 4.068 3.872 0.196 RESID 81 (I): CA 63.261 63.261 64.448 -1.187 RESID 81 (I): CB 37.248 37.248 38.343 -1.095 RESID 81 (I): H 7.172 7.172 7.525 -0.353 RESID 82 (V): N 121.739 121.739 118.528 3.211 RESID 82 (V): HA 3.143 3.143 3.659 -0.516 RESID 82 (V): CA 67.507 67.507 66.598 0.909 RESID 82 (V): CB 31.816 31.816 31.281 0.535 RESID 82 (V): H 7.591 7.591 8.643 -1.052 RESID 83 (A): N 118.311 118.311 123.097 -4.786 RESID 83 (A): HA 4.341 4.341 4.016 0.325 RESID 83 (A): CA 54.186 54.186 55.144 -0.958 RESID 83 (A): CB 18.026 18.026 18.152 -0.126 RESID 83 (A): H 8.260 8.260 7.782 0.478 RESID 84 (I): N 119.780 119.780 119.840 -0.060 RESID 84 (I): HA 3.737 3.737 3.599 0.138 RESID 84 (I): CA 65.095 65.095 65.570 -0.475 RESID 84 (I): CB 38.070 38.070 38.011 0.059 RESID 84 (I): H 7.298 7.298 7.635 -0.337 RESID 85 (I): N 119.424 119.424 119.121 0.303 RESID 85 (I): HA 3.884 3.884 3.748 0.136 RESID 85 (I): CA 66.207 66.207 65.910 0.297 RESID 85 (I): CB 38.043 38.043 37.935 0.108 RESID 85 (I): H 7.426 7.426 8.601 -1.175 RESID 86 (T): N 112.538 112.538 114.414 -1.876 RESID 86 (T): HA 4.669 4.669 4.339 0.330 RESID 86 (T): CA 64.995 64.995 65.246 -0.251 RESID 86 (T): CB 68.293 68.293 68.511 -0.218 RESID 86 (T): H 9.097 9.097 8.277 0.820 RESID 87 (S): N 120.681 120.681 116.675 4.006 RESID 87 (S): HA 4.397 4.397 4.320 0.077 RESID 87 (S): CA 61.715 61.715 60.718 0.997 RESID 87 (S): CB 62.804 62.804 63.099 -0.295 RESID 87 (S): H 8.250 8.250 8.075 0.175 RESID 88 (M): N 119.753 119.753 118.499 1.254 RESID 88 (M): HA 4.399 4.399 4.338 0.061 RESID 88 (M): CA 56.596 56.596 55.542 1.054 RESID 88 (M): CB 33.330 33.330 32.763 0.567 RESID 88 (M): H 7.550 7.550 7.745 -0.195 RESID 89 (G): N 105.282 105.282 103.682 1.600 RESID 89 (G): CA 44.767 44.767 44.609 0.158 RESID 89 (G): H 7.866 7.866 7.496 0.370 RESID 90 (F): N 118.182 118.182 120.229 -2.047 RESID 90 (F): HA 4.721 4.721 4.993 -0.272 RESID 90 (F): CA 57.670 57.670 55.995 1.675 RESID 90 (F): CB 39.706 39.706 40.561 -0.855 RESID 90 (F): H 6.675 6.675 7.743 -1.068 RESID 91 (Q): N 118.581 118.581 117.903 0.678 RESID 91 (Q): HA 4.356 4.356 4.540 -0.184 RESID 91 (Q): CA 55.485 55.485 55.679 -0.194 RESID 91 (Q): CB 29.969 29.969 30.142 -0.173 RESID 91 (Q): H 8.854 8.854 8.622 0.232 RESID 92 (R): N 124.037 124.037 124.617 -0.580 RESID 92 (R): HA 3.624 3.624 4.132 -0.508 RESID 92 (R): CA 60.847 60.847 60.460 0.387 RESID 92 (R): CB 29.579 29.579 30.188 -0.609 RESID 92 (R): H 9.124 9.124 8.888 0.236 RESID 93 (N): N 115.060 115.060 117.785 -2.725 RESID 93 (N): HA 4.395 4.395 4.480 -0.085 RESID 93 (N): CA 56.562 56.562 56.311 0.251 RESID 93 (N): CB 37.059 37.059 37.791 -0.732 RESID 93 (N): H 9.117 9.117 8.541 0.576 RESID 94 (Q): N 119.980 119.980 118.863 1.117 RESID 94 (Q): HA 3.933 3.933 4.078 -0.145 RESID 94 (Q): CA 58.775 58.775 59.158 -0.383 RESID 94 (Q): CB 29.075 29.075 28.514 0.562 RESID 94 (Q): H 7.033 7.033 8.612 -1.579 RESID 95 (A): N 120.823 120.823 122.944 -2.121 RESID 95 (A): HA 3.761 3.761 4.026 -0.265 RESID 95 (A): CA 55.680 55.680 55.124 0.556 RESID 95 (A): CB 19.601 19.601 18.477 1.124 RESID 95 (A): H 7.996 7.996 7.947 0.049 RESID 96 (I): N 116.250 116.250 120.219 -3.969 RESID 96 (I): HA 3.420 3.420 3.524 -0.104 RESID 96 (I): CA 65.611 65.611 66.113 -0.502 RESID 96 (I): CB 37.869 37.869 37.932 -0.063 RESID 96 (I): H 8.408 8.408 8.424 -0.016 RESID 97 (Q): N 118.601 118.601 119.210 -0.609 RESID 97 (Q): HA 3.734 3.734 3.831 -0.097 RESID 97 (Q): CA 59.011 59.011 59.415 -0.404 RESID 97 (Q): CB 28.425 28.425 28.677 -0.252 RESID 97 (Q): H 7.767 7.767 8.318 -0.551 RESID 98 (A): N 121.375 121.375 122.895 -1.520 RESID 98 (A): HA 2.748 2.748 3.782 -1.034 RESID 98 (A): CA 54.408 54.408 55.152 -0.744 RESID 98 (A): CB 20.084 20.084 18.433 1.651 RESID 98 (A): H 7.905 7.905 7.993 -0.088 RESID 99 (L): N 118.409 118.409 118.976 -0.567 RESID 99 (L): HA 3.717 3.717 4.016 -0.299 RESID 99 (L): CA 57.529 57.529 57.264 0.265 RESID 99 (L): CB 40.714 40.714 41.366 -0.652 RESID 99 (L): H 7.938 7.938 8.336 -0.398 RESID 100 (R): N 119.771 119.771 119.398 0.373 RESID 100 (R): HA 4.107 4.107 3.812 0.295 RESID 100 (R): CA 59.182 59.182 59.481 -0.299 RESID 100 (R): CB 30.021 30.021 29.856 0.165 RESID 100 (R): H 8.248 8.248 8.331 -0.083 RESID 101 (A): N 119.288 119.288 119.296 -0.008 RESID 101 (A): HA 3.983 3.983 3.922 0.061 RESID 101 (A): CA 53.663 53.663 54.057 -0.394 RESID 101 (A): CB 17.946 17.946 17.569 0.377 RESID 101 (A): H 7.324 7.324 7.241 0.083 RESID 102 (T): N 105.233 105.233 108.195 -2.962 RESID 102 (T): HA 4.429 4.429 4.107 0.322 RESID 102 (T): CA 60.535 60.535 62.633 -2.099 RESID 102 (T): CB 71.036 71.036 69.418 1.618 RESID 102 (T): H 7.113 7.113 7.733 -0.620 RESID 103 (N): N 119.293 119.293 118.605 0.688 RESID 103 (N): HA 4.343 4.343 4.266 0.077 RESID 103 (N): CA 54.462 54.462 53.901 0.562 RESID 103 (N): CB 36.960 36.960 36.945 0.015 RESID 103 (N): H 7.701 7.701 7.712 -0.011 RESID 104 (N): N 108.274 108.274 110.537 -2.263 RESID 104 (N): HA 3.956 3.956 4.217 -0.261 RESID 104 (N): CA 54.757 54.757 54.587 0.170 RESID 104 (N): CB 36.151 36.151 36.904 -0.752 RESID 104 (N): H 9.048 9.048 8.808 0.240 RESID 105 (N): N 118.458 118.458 118.267 0.191 RESID 105 (N): HA 4.728 4.728 4.839 -0.111 RESID 105 (N): CA 53.081 53.081 52.214 0.867 RESID 105 (N): CB 40.405 40.405 39.712 0.693 RESID 105 (N): H 7.061 7.061 7.594 -0.533 RESID 106 (L): N 128.727 128.727 128.458 0.269 RESID 106 (L): HA 3.732 3.732 4.009 -0.277 RESID 106 (L): CA 59.307 59.307 59.102 0.205 RESID 106 (L): CB 42.071 42.071 42.198 -0.127 RESID 106 (L): H 8.718 8.718 8.630 0.088 RESID 107 (E): N 117.325 117.325 118.068 -0.743 RESID 107 (E): HA 3.890 3.890 3.969 -0.079 RESID 107 (E): CA 60.871 60.871 59.705 1.166 RESID 107 (E): CB 28.881 28.881 28.912 -0.031 RESID 107 (E): H 8.390 8.390 8.339 0.051 RESID 108 (R): N 117.912 117.912 119.965 -2.053 RESID 108 (R): HA 4.265 4.265 4.164 0.101 RESID 108 (R): CA 58.748 58.748 58.959 -0.211 RESID 108 (R): CB 30.650 30.650 30.254 0.396 RESID 108 (R): H 8.410 8.410 9.026 -0.616 RESID 109 (A): N 127.124 127.124 123.360 3.764 RESID 109 (A): HA 3.900 3.900 4.110 -0.210 RESID 109 (A): CA 55.518 55.518 55.297 0.222 RESID 109 (A): CB 17.772 17.772 18.343 -0.572 RESID 109 (A): H 9.083 9.083 8.209 0.874 RESID 110 (L): N 118.715 118.715 119.021 -0.306 RESID 110 (L): HA 3.777 3.777 3.785 -0.008 RESID 110 (L): CA 57.997 57.997 58.102 -0.105 RESID 110 (L): CB 40.963 40.963 41.418 -0.455 RESID 110 (L): H 8.215 8.215 8.139 0.076 RESID 111 (D): N 118.516 118.516 119.604 -1.088 RESID 111 (D): HA 4.484 4.484 4.424 0.060 RESID 111 (D): CA 57.634 57.634 57.965 -0.331 RESID 111 (D): CB 41.026 41.026 40.978 0.048 RESID 111 (D): H 7.400 7.400 8.314 -0.914 RESID 112 (W): N 122.780 122.780 120.715 2.065 RESID 112 (W): HA 4.097 4.097 4.373 -0.276 RESID 112 (W): CA 62.365 62.365 60.699 1.667 RESID 112 (W): CB 29.490 29.490 30.053 -0.563 RESID 112 (W): H 8.525 8.525 8.166 0.359 RESID 113 (I): N 122.469 122.469 117.729 4.740 RESID 113 (I): HA 3.575 3.575 3.609 -0.034 RESID 113 (I): CA 66.239 66.239 65.003 1.236 RESID 113 (I): CB 37.688 37.688 37.364 0.324 RESID 113 (I): H 8.618 8.618 8.571 0.047 RESID 114 (F): N 118.665 118.665 120.343 -1.678 RESID 114 (F): HA 4.386 4.386 4.262 0.124 RESID 114 (F): CA 60.111 60.111 60.084 0.027 RESID 114 (F): CB 38.344 38.344 39.161 -0.817 RESID 114 (F): H 8.109 8.109 8.430 -0.321 RESID 115 (S): N 111.172 111.172 112.908 -1.736 RESID 115 (S): HA 4.333 4.333 4.178 0.155 RESID 115 (S): CA 58.593 58.593 59.526 -0.934 RESID 115 (S): CB 64.067 64.067 63.035 1.032 RESID 115 (S): H 7.723 7.723 7.340 0.383 RESID 116 (H): N 119.686 119.686 120.905 -1.219 RESID 116 (H): HA 4.749 4.749 4.715 0.034 RESID 116 (H): CA 54.476 54.476 53.616 0.860 RESID 116 (H): CB 27.310 27.310 31.159 -3.849 RESID 116 (H): H 7.407 7.407 7.471 -0.064 RESID 117 (P): HA 4.465 4.465 4.145 0.320 RESID 117 (P): CA 64.170 64.170 65.002 -0.832 RESID 117 (P): CB 31.939 31.939 32.158 -0.219 RESID 118 (E): N 119.986 119.986 112.675 7.311 RESID 118 (E): HA 4.338 4.338 4.063 0.275 RESID 118 (E): CA 56.440 56.440 56.077 0.363 RESID 118 (E): CB 29.469 29.469 30.070 -0.601 RESID 118 (E): H 8.667 8.667 7.779 0.888 RESID 119 (F): N 121.581 121.581 120.579 1.002 RESID 119 (F): HA 4.632 4.632 4.683 -0.051 RESID 119 (F): CA 57.981 57.981 57.099 0.882 RESID 119 (F): CB 39.805 39.805 40.355 -0.550 RESID 119 (F): H 8.054 8.054 7.911 0.143 RESID 120 (E): N 123.882 123.882 117.183 6.699 RESID 120 (E): HA 4.273 4.273 3.801 0.472 RESID 120 (E): CA 56.127 56.127 57.194 -1.067 RESID 120 (E): CB 30.789 30.789 29.486 1.302 RESID 120 (E): H 8.264 8.264 7.772 0.492 RESID 121 (E): N 122.504 122.504 121.151 1.353 RESID 121 (E): HA 4.213 4.213 4.466 -0.253 RESID 121 (E): CA 56.634 56.634 56.082 0.552 RESID 121 (E): CB 30.580 30.580 30.367 0.213 RESID 121 (E): H 8.398 8.398 8.363 0.035 RESID 122 (D): N 121.820 121.820 123.719 -1.899 RESID 122 (D): HA 4.627 4.627 4.599 0.028 RESID 122 (D): CA 54.443 54.443 54.245 0.198 RESID 122 (D): CB 41.237 41.237 41.144 0.093 RESID 122 (D): H 8.478 8.478 8.822 -0.344 RESID 123 (S): N 116.397 116.397 115.322 1.075 RESID 123 (S): HA 4.392 4.392 4.155 0.237 RESID 123 (S): CA 58.605 58.605 58.848 -0.243 RESID 123 (S): CB 64.064 64.064 61.522 2.542 RESID 123 (S): H 8.236 8.236 8.232 0.004 RESID 124 (D): N 122.070 122.070 121.721 0.349 RESID 124 (D): HA 4.599 4.599 4.645 -0.046 RESID 124 (D): CA 54.501 54.501 54.706 -0.206 RESID 124 (D): CB 41.106 41.106 42.042 -0.936 RESID 124 (D): H 8.378 8.378 7.863 0.515 RESID 125 (F): N 120.274 120.274 124.196 -3.922 RESID 125 (F): HA 4.623 4.623 4.202 0.421 RESID 125 (F): CA 57.913 57.913 58.530 -0.617 RESID 125 (F): CB 39.601 39.601 38.446 1.155 RESID 125 (F): H 8.049 8.049 8.771 -0.722 N HA C CA CB H RESID 3 (D): -3.372 0.084 ----- 0.250 0.735 -0.926 RESID 4 (E): 4.614 -0.107 ----- 0.385 -0.059 0.941 RESID 5 (S): -0.001 0.142 ----- -0.185 -0.592 0.082 RESID 6 (S): 1.836 0.152 ----- -0.040 0.408 -0.051 RESID 7 (V): -2.527 -0.671 ----- 1.969 0.010 -0.531 RESID 8 (M): -2.457 0.308 ----- -2.269 -0.765 -0.356 RESID 9 (Q): 0.393 0.055 ----- 0.538 0.261 0.095 RESID 10 (L): -0.348 0.355 ----- 0.062 1.189 -0.185 RESID 11 (A): 3.403 -0.046 ----- 0.668 -0.902 0.374 RESID 12 (E): 3.202 -0.018 ----- -0.023 0.010 -0.433 RESID 13 (M): 4.702 -0.271 ----- 1.253 -0.257 0.281 RESID 14 (G): -3.724 ----- ----- -0.247 ----- 0.265 RESID 15 (F): -0.437 -0.062 ----- 2.048 -1.190 -0.909 RESID 16 (P): ----- 0.042 ----- -0.051 1.775 ----- RESID 17 (L): 2.325 -0.522 ----- 5.429 2.494 0.674 RESID 18 (E): -9.556 0.080 ----- -0.357 -0.688 0.604 RESID 19 (A): -2.885 -0.311 ----- -0.329 -0.194 -1.225 RESID 20 (C): -0.549 -0.361 ----- 0.984 0.459 -0.684 RESID 21 (R): -3.404 -0.238 ----- 0.194 -0.076 0.142 RESID 22 (K): 0.018 -0.834 ----- 1.158 -0.062 -1.172 RESID 23 (A): -3.118 -1.192 ----- -0.059 1.565 0.287 RESID 24 (V): -2.458 -0.098 ----- -1.202 0.340 -1.451 RESID 25 (Y): -0.916 -0.265 ----- 0.602 0.150 0.224 RESID 26 (F): -3.856 0.090 ----- -0.391 -1.262 0.817 RESID 27 (T): -3.093 0.711 ----- -1.298 -0.032 -0.977 RESID 28 (G): -2.481 ----- ----- 1.666 ----- -0.053 RESID 29 (N): 2.830 0.049 ----- -0.674 0.429 0.132 RESID 30 (M): 0.515 0.255 ----- 0.443 1.892 1.453 RESID 31 (G): 2.498 ----- ----- -0.478 ----- 0.632 RESID 32 (A): -1.618 -0.141 ----- 0.604 0.087 0.310 RESID 33 (E): 0.424 -0.027 ----- 1.480 -0.178 0.228 RESID 34 (V): -2.475 0.204 ----- -1.165 0.340 0.555 RESID 35 (A): 0.963 -0.038 ----- -0.121 1.497 -0.435 RESID 36 (F): -0.192 -0.116 ----- 0.021 -0.448 -0.052 RESID 37 (N): -3.234 0.015 ----- -0.218 -0.324 -0.852 RESID 38 (W): -0.618 -0.256 ----- 1.741 0.677 -0.639 RESID 39 (I): 1.298 -0.206 ----- 3.279 -1.667 0.206 RESID 40 (I): -2.069 -0.095 ----- -0.961 -0.675 -0.031 RESID 41 (V): -3.414 0.054 ----- -1.110 0.680 -0.295 RESID 42 (H): -0.393 -0.435 ----- 1.690 -1.158 -0.111 RESID 43 (M): 0.196 -2.133 ----- -0.141 0.470 0.113 RESID 44 (E): 0.528 0.142 ----- -0.132 0.526 0.034 RESID 45 (E): 0.498 -0.334 ----- 1.582 -1.032 0.379 RESID 46 (P): ----- 0.289 ----- -0.435 -0.293 ----- RESID 47 (D): -2.764 0.169 ----- -2.136 -0.610 -0.320 RESID 48 (F): 5.319 0.177 ----- 1.832 1.633 -0.468 RESID 49 (A): -3.837 -0.620 ----- 0.596 -0.460 1.421 RESID 50 (E): -3.859 0.271 ----- -0.721 -0.003 -0.776 RESID 51 (P): ----- -0.202 ----- 0.463 1.840 ----- RESID 52 (L): -0.657 -0.411 ----- -0.075 -0.001 0.508 RESID 53 (T): -0.688 0.185 ----- -1.500 0.936 -0.051 RESID 54 (M): 0.604 0.035 ----- 0.761 1.175 -0.200 RESID 55 (P): ----- -0.347 ----- 1.623 -1.239 ----- RESID 56 (G): 2.555 ----- ----- 0.332 ----- 0.332 RESID 57 (Y): -1.246 -0.008 ----- 0.118 0.200 -0.534 RESID 58 (G): -3.674 ----- ----- 1.002 ----- 0.145 RESID 59 (G): -0.695 ----- ----- 0.964 ----- -0.213 RESID 60 (A): -2.959 0.168 ----- -1.785 0.302 -0.014 RESID 61 (A): 4.184 0.021 ----- 0.738 -0.112 0.162 RESID 62 (S): -1.066 -0.206 ----- 1.273 0.292 0.244 RESID 63 (A): -3.100 -0.193 ----- 0.359 -0.498 -0.154 RESID 64 (G): 4.035 ----- ----- 0.201 ----- 0.318 RESID 65 (A): 1.137 -0.346 ----- 0.479 1.131 0.214 RESID 66 (S): 1.095 -0.231 ----- -0.486 0.121 0.146 RESID 67 (V): -4.184 0.009 ----- -0.542 2.029 0.455 RESID 68 (F): -1.307 -0.280 ----- 1.200 -0.098 0.855 RESID 69 (G): -1.417 ----- ----- 0.767 ----- -0.350 RESID 70 (A): -2.514 -0.027 ----- 0.902 -0.364 -0.081 RESID 71 (S): -1.697 0.142 ----- -0.951 0.455 -0.147 RESID 72 (G): 0.677 ----- ----- 0.255 ----- 0.643 RESID 73 (L): -5.701 -0.114 ----- 0.950 1.264 -0.356 RESID 74 (D): -4.586 0.175 ----- -0.551 0.409 -0.052 RESID 75 (N): -3.504 -0.130 ----- 0.184 0.168 -0.269 RESID 76 (Q): -0.682 -0.057 ----- -0.058 -0.812 0.058 RESID 77 (P): ----- 0.119 ----- -0.776 0.086 ----- RESID 78 (P): ----- 0.009 ----- -0.261 0.271 ----- RESID 79 (E): 2.074 0.047 ----- -0.715 0.132 0.229 RESID 80 (E): -2.871 0.019 ----- 0.523 -0.130 0.839 RESID 81 (I): -2.132 0.196 ----- -1.187 -1.095 -0.353 RESID 82 (V): 3.211 -0.516 ----- 0.909 0.535 -1.052 RESID 83 (A): -4.786 0.325 ----- -0.958 -0.126 0.478 RESID 84 (I): -0.060 0.138 ----- -0.475 0.059 -0.337 RESID 85 (I): 0.303 0.136 ----- 0.297 0.108 -1.175 RESID 86 (T): -1.876 0.330 ----- -0.251 -0.218 0.820 RESID 87 (S): 4.006 0.077 ----- 0.997 -0.295 0.175 RESID 88 (M): 1.254 0.061 ----- 1.054 0.567 -0.195 RESID 89 (G): 1.600 ----- ----- 0.158 ----- 0.370 RESID 90 (F): -2.047 -0.272 ----- 1.675 -0.855 -1.068 RESID 91 (Q): 0.678 -0.184 ----- -0.194 -0.173 0.232 RESID 92 (R): -0.580 -0.508 ----- 0.387 -0.609 0.236 RESID 93 (N): -2.725 -0.085 ----- 0.251 -0.732 0.576 RESID 94 (Q): 1.117 -0.145 ----- -0.383 0.562 -1.579 RESID 95 (A): -2.121 -0.265 ----- 0.556 1.124 0.049 RESID 96 (I): -3.969 -0.104 ----- -0.502 -0.063 -0.016 RESID 97 (Q): -0.609 -0.097 ----- -0.404 -0.252 -0.551 RESID 98 (A): -1.520 -1.034 ----- -0.744 1.651 -0.088 RESID 99 (L): -0.567 -0.299 ----- 0.265 -0.652 -0.398 RESID 100 (R): 0.373 0.295 ----- -0.299 0.165 -0.083 RESID 101 (A): -0.008 0.061 ----- -0.394 0.377 0.083 RESID 102 (T): -2.962 0.322 ----- -2.099 1.618 -0.620 RESID 103 (N): 0.688 0.077 ----- 0.562 0.015 -0.011 RESID 104 (N): -2.263 -0.261 ----- 0.170 -0.752 0.240 RESID 105 (N): 0.191 -0.111 ----- 0.867 0.693 -0.533 RESID 106 (L): 0.269 -0.277 ----- 0.205 -0.127 0.088 RESID 107 (E): -0.743 -0.079 ----- 1.166 -0.031 0.051 RESID 108 (R): -2.053 0.101 ----- -0.211 0.396 -0.616 RESID 109 (A): 3.764 -0.210 ----- 0.222 -0.572 0.874 RESID 110 (L): -0.306 -0.008 ----- -0.105 -0.455 0.076 RESID 111 (D): -1.088 0.060 ----- -0.331 0.048 -0.914 RESID 112 (W): 2.065 -0.276 ----- 1.667 -0.563 0.359 RESID 113 (I): 4.740 -0.034 ----- 1.236 0.324 0.047 RESID 114 (F): -1.678 0.124 ----- 0.027 -0.817 -0.321 RESID 115 (S): -1.736 0.155 ----- -0.934 1.032 0.383 RESID 116 (H): -1.219 0.034 ----- 0.860 -3.849 -0.064 RESID 117 (P): ----- 0.320 ----- -0.832 -0.219 ----- RESID 118 (E): 7.311 0.275 ----- 0.363 -0.601 0.888 RESID 119 (F): 1.002 -0.051 ----- 0.882 -0.550 0.143 RESID 120 (E): 6.699 0.472 ----- -1.067 1.302 0.492 RESID 121 (E): 1.353 -0.253 ----- 0.552 0.213 0.035 RESID 122 (D): -1.899 0.028 ----- 0.198 0.093 -0.344 RESID 123 (S): 1.075 0.237 ----- -0.243 2.542 0.004 RESID 124 (D): 0.349 -0.046 ----- -0.206 -0.936 0.515 RESID 125 (F): -3.922 0.421 ----- -0.617 1.155 -0.722 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 117 Average Difference: 0.570 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 129 Average Difference: 0.049 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 124 Average Difference: -0.187 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 114 Average Difference: -0.131 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 117 Average Difference: 0.033 +/- 0.557 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 119.354 -2.088 RESID 2 (I): HA 3.919 3.919 3.786 0.133 RESID 2 (I): CA 60.653 60.653 61.902 -1.249 RESID 2 (I): CB 41.029 41.029 36.740 4.289 RESID 2 (I): H 7.746 7.746 8.755 -1.009 RESID 3 (D): N 125.895 125.895 124.179 1.716 RESID 3 (D): HA 4.606 4.606 4.514 0.092 RESID 3 (D): CA 54.349 54.349 55.161 -0.812 RESID 3 (D): CB 41.214 41.214 40.316 0.898 RESID 3 (D): H 8.328 8.328 8.514 -0.186 RESID 4 (E): N 128.620 128.620 125.359 3.261 RESID 4 (E): HA 3.948 3.948 3.988 -0.040 RESID 4 (E): CA 58.981 58.981 58.426 0.555 RESID 4 (E): CB 29.631 29.631 29.503 0.128 RESID 4 (E): H 8.991 8.991 8.448 0.543 RESID 5 (S): N 115.342 115.342 115.512 -0.170 RESID 5 (S): HA 4.254 4.254 4.187 0.067 RESID 5 (S): CA 61.961 61.961 61.625 0.336 RESID 5 (S): CB 62.222 62.222 62.643 -0.421 RESID 5 (S): H 8.634 8.634 8.397 0.237 RESID 6 (S): N 119.418 119.418 117.674 1.744 RESID 6 (S): HA 4.354 4.354 4.170 0.184 RESID 6 (S): CA 61.729 61.729 62.020 -0.291 RESID 6 (S): CB 63.366 63.366 63.099 0.267 RESID 6 (S): H 7.670 7.670 7.794 -0.124 RESID 7 (V): N 120.774 120.774 122.679 -1.905 RESID 7 (V): HA 3.234 3.234 3.876 -0.642 RESID 7 (V): CA 67.151 67.151 64.917 2.234 RESID 7 (V): CB 31.792 31.792 31.853 -0.061 RESID 7 (V): H 7.286 7.286 7.689 -0.403 RESID 8 (M): N 116.159 116.159 118.846 -2.687 RESID 8 (M): HA 4.356 4.356 3.959 0.397 RESID 8 (M): CA 57.482 57.482 59.696 -2.214 RESID 8 (M): CB 31.341 31.341 32.015 -0.674 RESID 8 (M): H 8.244 8.244 8.654 -0.410 RESID 9 (Q): N 119.708 119.708 118.917 0.791 RESID 9 (Q): HA 4.101 4.101 4.081 0.020 RESID 9 (Q): CA 59.331 59.331 58.677 0.654 RESID 9 (Q): CB 28.880 28.880 28.325 0.555 RESID 9 (Q): H 7.855 7.855 7.837 0.018 RESID 10 (L): N 118.986 118.986 119.447 -0.461 RESID 10 (L): HA 4.463 4.463 4.092 0.371 RESID 10 (L): CA 57.438 57.438 57.581 -0.143 RESID 10 (L): CB 42.943 42.943 41.398 1.546 RESID 10 (L): H 7.432 7.432 7.758 -0.326 RESID 11 (A): N 125.146 125.146 121.959 3.187 RESID 11 (A): HA 4.411 4.411 4.322 0.089 RESID 11 (A): CA 55.259 55.259 54.564 0.695 RESID 11 (A): CB 17.734 17.734 18.366 -0.633 RESID 11 (A): H 8.797 8.797 8.562 0.235 RESID 12 (E): N 119.871 119.871 117.078 2.793 RESID 12 (E): HA 4.117 4.117 4.080 0.037 RESID 12 (E): CA 58.473 58.473 58.237 0.236 RESID 12 (E): CB 29.531 29.531 29.326 0.205 RESID 12 (E): H 8.178 8.178 8.266 -0.088 RESID 13 (M): N 116.292 116.292 115.743 0.549 RESID 13 (M): HA 4.296 4.296 3.189 1.107 RESID 13 (M): CA 56.797 56.797 54.844 1.953 RESID 13 (M): CB 33.221 33.221 33.003 0.218 RESID 13 (M): H 7.619 7.619 7.474 0.145 RESID 14 (G): N 104.580 104.580 108.047 -3.467 RESID 14 (G): CA 44.860 44.860 44.627 0.233 RESID 14 (G): H 7.873 7.873 7.652 0.221 RESID 15 (F): N 118.802 118.802 122.019 -3.217 RESID 15 (F): HA 5.017 5.017 4.742 0.275 RESID 15 (F): CA 56.352 56.352 55.060 1.292 RESID 15 (F): CB 39.395 39.395 38.984 0.411 RESID 15 (F): H 6.623 6.623 8.171 -1.548 RESID 16 (P): HA 4.530 4.530 4.450 0.080 RESID 16 (P): CA 63.064 63.064 63.033 0.030 RESID 16 (P): CB 32.293 32.293 30.650 1.643 RESID 17 (L): N 128.389 128.389 127.244 1.145 RESID 17 (L): HA 3.945 3.945 4.375 -0.430 RESID 17 (L): CA 59.601 59.601 54.165 5.436 RESID 17 (L): CB 42.248 42.248 40.005 2.243 RESID 17 (L): H 9.041 9.041 8.155 0.886 RESID 18 (E): N 114.837 114.837 125.027 -10.190 RESID 18 (E): HA 4.067 4.067 3.970 0.097 RESID 18 (E): CA 59.139 59.139 59.582 -0.443 RESID 18 (E): CB 28.874 28.874 29.488 -0.614 RESID 18 (E): H 9.267 9.267 8.486 0.781 RESID 19 (A): N 119.137 119.137 121.249 -2.112 RESID 19 (A): HA 3.918 3.918 4.108 -0.190 RESID 19 (A): CA 54.872 54.872 55.028 -0.156 RESID 19 (A): CB 17.972 17.972 18.152 -0.180 RESID 19 (A): H 6.838 6.838 8.272 -1.434 RESID 20 (C): N 116.877 116.877 117.439 -0.562 RESID 20 (C): HA 3.891 3.891 4.225 -0.334 RESID 20 (C): CA 63.356 63.356 62.188 1.168 RESID 20 (C): CB 28.018 28.018 27.725 0.293 RESID 20 (C): H 7.610 7.610 8.229 -0.619 RESID 21 (R): N 117.434 117.434 121.055 -3.621 RESID 21 (R): HA 3.696 3.696 3.934 -0.238 RESID 21 (R): CA 60.192 60.192 59.315 0.877 RESID 21 (R): CB 30.175 30.175 30.001 0.174 RESID 21 (R): H 7.965 7.965 7.753 0.212 RESID 22 (K): N 117.667 117.667 117.604 0.063 RESID 22 (K): HA 3.412 3.412 4.197 -0.785 RESID 22 (K): CA 60.181 60.181 59.208 0.973 RESID 22 (K): CB 32.085 32.085 32.040 0.045 RESID 22 (K): H 7.392 7.392 8.150 -0.758 RESID 23 (A): N 120.670 120.670 123.383 -2.713 RESID 23 (A): HA 3.015 3.015 4.121 -1.106 RESID 23 (A): CA 54.845 54.845 54.880 -0.035 RESID 23 (A): CB 19.900 19.900 18.213 1.687 RESID 23 (A): H 8.043 8.043 7.720 0.323 RESID 24 (V): N 117.629 117.629 119.896 -2.267 RESID 24 (V): HA 3.510 3.510 3.591 -0.081 RESID 24 (V): CA 65.665 65.665 66.810 -1.145 RESID 24 (V): CB 32.009 32.009 31.688 0.321 RESID 24 (V): H 7.381 7.381 8.849 -1.468 RESID 25 (Y): N 120.392 120.392 121.276 -0.884 RESID 25 (Y): HA 3.860 3.860 4.123 -0.263 RESID 25 (Y): CA 62.098 62.098 60.620 1.478 RESID 25 (Y): CB 38.735 38.735 38.657 0.078 RESID 25 (Y): H 8.029 8.029 7.674 0.355 RESID 26 (F): N 116.460 116.460 118.991 -2.531 RESID 26 (F): HA 4.181 4.181 3.922 0.259 RESID 26 (F): CA 60.345 60.345 60.558 -0.213 RESID 26 (F): CB 37.917 37.917 39.211 -1.294 RESID 26 (F): H 9.102 9.102 8.263 0.839 RESID 27 (T): N 106.212 106.212 109.990 -3.778 RESID 27 (T): HA 4.477 4.477 3.684 0.793 RESID 27 (T): CA 61.195 61.195 62.753 -1.558 RESID 27 (T): CB 69.061 69.061 69.004 0.057 RESID 27 (T): H 7.050 7.050 8.189 -1.139 RESID 28 (G): N 107.275 107.275 109.581 -2.306 RESID 28 (G): CA 46.575 46.575 44.375 2.200 RESID 28 (G): H 7.278 7.278 7.239 0.039 RESID 29 (N): N 118.189 118.189 116.503 1.686 RESID 29 (N): HA 4.342 4.342 4.355 -0.013 RESID 29 (N): CA 53.614 53.614 53.833 -0.219 RESID 29 (N): CB 37.302 37.302 37.514 -0.212 RESID 29 (N): H 8.704 8.704 8.561 0.143 RESID 30 (M): N 119.241 119.241 118.072 1.169 RESID 30 (M): HA 4.791 4.791 4.599 0.192 RESID 30 (M): CA 53.943 53.943 53.108 0.835 RESID 30 (M): CB 33.263 33.263 31.434 1.829 RESID 30 (M): H 8.921 8.921 7.726 1.195 RESID 31 (G): N 109.623 109.623 106.752 2.871 RESID 31 (G): CA 44.151 44.151 44.458 -0.306 RESID 31 (G): H 8.349 8.349 7.491 0.858 RESID 32 (A): N 121.096 121.096 122.654 -1.558 RESID 32 (A): HA 3.980 3.980 4.124 -0.144 RESID 32 (A): CA 55.192 55.192 54.495 0.697 RESID 32 (A): CB 19.058 19.058 19.132 -0.074 RESID 32 (A): H 8.899 8.899 8.573 0.326 RESID 33 (E): N 119.428 119.428 118.554 0.874 RESID 33 (E): HA 4.095 4.095 4.106 -0.011 RESID 33 (E): CA 60.864 60.864 59.339 1.525 RESID 33 (E): CB 28.661 28.661 28.758 -0.097 RESID 33 (E): H 8.705 8.705 8.635 0.070 RESID 34 (V): N 117.216 117.216 119.682 -2.466 RESID 34 (V): HA 4.062 4.062 3.882 0.180 RESID 34 (V): CA 65.178 65.178 66.216 -1.038 RESID 34 (V): CB 31.684 31.684 31.376 0.308 RESID 34 (V): H 8.178 8.178 7.873 0.305 RESID 35 (A): N 123.635 123.635 122.862 0.773 RESID 35 (A): HA 4.289 4.289 4.302 -0.013 RESID 35 (A): CA 54.787 54.787 54.890 -0.103 RESID 35 (A): CB 19.794 19.794 18.271 1.523 RESID 35 (A): H 7.178 7.178 7.625 -0.447 RESID 36 (F): N 120.976 120.976 120.239 0.737 RESID 36 (F): HA 4.079 4.079 4.112 -0.033 RESID 36 (F): CA 61.339 61.339 62.113 -0.774 RESID 36 (F): CB 38.952 38.952 39.347 -0.395 RESID 36 (F): H 8.832 8.832 8.985 -0.153 RESID 37 (N): N 114.823 114.823 117.704 -2.881 RESID 37 (N): HA 4.318 4.318 4.380 -0.062 RESID 37 (N): CA 56.379 56.379 56.086 0.293 RESID 37 (N): CB 38.288 38.288 38.427 -0.139 RESID 37 (N): H 7.591 7.591 8.187 -0.596 RESID 38 (W): N 119.984 119.984 121.061 -1.077 RESID 38 (W): HA 4.191 4.191 4.436 -0.245 RESID 38 (W): CA 62.279 62.279 60.390 1.889 RESID 38 (W): CB 30.545 30.545 29.789 0.756 RESID 38 (W): H 7.630 7.630 8.181 -0.551 RESID 39 (I): N 121.183 121.183 120.850 0.333 RESID 39 (I): HA 3.647 3.647 3.861 -0.214 RESID 39 (I): CA 65.651 65.651 62.944 2.707 RESID 39 (I): CB 36.375 36.375 38.052 -1.677 RESID 39 (I): H 8.017 8.017 8.163 -0.146 RESID 40 (I): N 115.084 115.084 117.553 -2.469 RESID 40 (I): HA 3.665 3.665 3.720 -0.055 RESID 40 (I): CA 63.224 63.224 64.049 -0.825 RESID 40 (I): CB 36.681 36.681 37.154 -0.473 RESID 40 (I): H 7.474 7.474 7.528 -0.054 RESID 41 (V): N 116.045 116.045 118.911 -2.866 RESID 41 (V): HA 3.661 3.661 3.555 0.106 RESID 41 (V): CA 64.452 64.452 65.663 -1.211 RESID 41 (V): CB 32.156 32.156 31.741 0.415 RESID 41 (V): H 7.054 7.054 7.419 -0.365 RESID 42 (H): N 115.595 115.595 118.406 -2.811 RESID 42 (H): HA 4.098 4.098 4.404 -0.306 RESID 42 (H): CA 57.365 57.365 57.567 -0.202 RESID 42 (H): CB 28.251 28.251 29.779 -1.528 RESID 42 (H): H 7.353 7.353 7.910 -0.557 RESID 43 (M): N 117.495 117.495 118.384 -0.889 RESID 43 (M): HA 2.064 2.064 3.785 -1.721 RESID 43 (M): CA 57.980 57.980 56.798 1.182 RESID 43 (M): CB 32.258 32.258 31.314 0.943 RESID 43 (M): H 7.373 7.373 7.558 -0.185 RESID 44 (E): N 116.844 116.844 116.515 0.329 RESID 44 (E): HA 4.346 4.346 3.902 0.444 RESID 44 (E): CA 55.838 55.838 56.792 -0.954 RESID 44 (E): CB 29.351 29.351 29.042 0.309 RESID 44 (E): H 8.102 8.102 7.503 0.599 RESID 45 (E): N 121.925 121.925 120.670 1.255 RESID 45 (E): HA 4.426 4.426 4.290 0.136 RESID 45 (E): CA 55.141 55.141 54.193 0.948 RESID 45 (E): CB 28.513 28.513 29.108 -0.595 RESID 45 (E): H 7.853 7.853 7.132 0.721 RESID 46 (P): HA 4.440 4.440 4.284 0.156 RESID 46 (P): CA 65.070 65.070 65.313 -0.243 RESID 46 (P): CB 31.850 31.850 32.074 -0.224 RESID 47 (D): N 115.051 115.051 116.477 -1.426 RESID 47 (D): HA 4.686 4.686 4.693 -0.007 RESID 47 (D): CA 52.841 52.841 52.389 0.452 RESID 47 (D): CB 39.711 39.711 40.374 -0.663 RESID 47 (D): H 8.437 8.437 8.376 0.061 RESID 48 (F): N 122.693 122.693 118.255 4.438 RESID 48 (F): HA 4.522 4.522 4.288 0.234 RESID 48 (F): CA 60.887 60.887 58.316 2.571 RESID 48 (F): CB 40.495 40.495 38.631 1.864 RESID 48 (F): H 7.695 7.695 7.681 0.014 RESID 49 (A): N 117.185 117.185 119.815 -2.630 RESID 49 (A): HA 4.099 4.099 4.214 -0.115 RESID 49 (A): CA 51.211 51.211 51.176 0.035 RESID 49 (A): CB 19.067 19.067 19.837 -0.770 RESID 49 (A): H 8.643 8.643 6.896 1.747 RESID 50 (E): N 119.707 119.707 124.101 -4.394 RESID 50 (E): HA 4.412 4.412 4.211 0.201 RESID 50 (E): CA 54.755 54.755 54.814 -0.059 RESID 50 (E): CB 29.274 29.274 29.507 -0.233 RESID 50 (E): H 7.412 7.412 8.473 -1.061 RESID 51 (P): HA 4.315 4.315 4.522 -0.207 RESID 51 (P): CA 62.863 62.863 62.748 0.115 RESID 51 (P): CB 32.408 32.408 30.252 2.156 RESID 52 (L): N 123.507 123.507 126.027 -2.520 RESID 52 (L): HA 4.210 4.210 4.371 -0.161 RESID 52 (L): CA 55.217 55.217 54.860 0.357 RESID 52 (L): CB 42.918 42.918 40.802 2.116 RESID 52 (L): H 8.475 8.475 8.163 0.312 RESID 53 (T): N 119.005 119.005 120.090 -1.085 RESID 53 (T): HA 4.292 4.292 4.101 0.191 RESID 53 (T): CA 61.478 61.478 63.155 -1.677 RESID 53 (T): CB 69.752 69.752 68.123 1.629 RESID 53 (T): H 8.371 8.371 8.151 0.220 RESID 54 (M): N 124.439 124.439 123.141 1.298 RESID 54 (M): HA 4.651 4.651 4.739 -0.088 RESID 54 (M): CA 53.235 53.235 51.763 1.472 RESID 54 (M): CB 32.605 32.605 31.067 1.538 RESID 54 (M): H 8.264 8.264 8.280 -0.016 RESID 55 (P): HA 4.368 4.368 4.525 -0.157 RESID 55 (P): CA 63.668 63.668 62.522 1.146 RESID 55 (P): CB 32.038 32.038 32.250 -0.212 RESID 56 (G): N 109.663 109.663 110.992 -1.329 RESID 56 (G): CA 45.314 45.314 44.735 0.579 RESID 56 (G): H 8.461 8.461 8.537 -0.076 RESID 57 (Y): N 120.317 120.317 128.148 -7.831 RESID 57 (Y): HA 4.528 4.528 4.342 0.186 RESID 57 (Y): CA 58.132 58.132 57.721 0.411 RESID 57 (Y): CB 38.958 38.958 36.947 2.011 RESID 57 (Y): H 8.033 8.033 8.437 -0.404 RESID 58 (G): N 111.694 111.694 109.119 2.575 RESID 58 (G): CA 45.489 45.489 45.131 0.358 RESID 58 (G): H 8.423 8.423 8.363 0.060 RESID 59 (G): N 108.403 108.403 108.819 -0.416 RESID 59 (G): CA 45.210 45.210 44.657 0.553 RESID 59 (G): H 7.871 7.871 7.765 0.106 RESID 60 (A): N 123.835 123.835 122.414 1.421 RESID 60 (A): HA 4.294 4.294 4.363 -0.069 RESID 60 (A): CA 52.710 52.710 52.786 -0.076 RESID 60 (A): CB 19.353 19.353 19.121 0.232 RESID 60 (A): H 8.207 8.207 8.306 -0.099 RESID 61 (A): N 123.032 123.032 122.557 0.475 RESID 61 (A): HA 4.316 4.316 4.194 0.122 RESID 61 (A): CA 52.751 52.751 51.920 0.831 RESID 61 (A): CB 19.096 19.096 18.108 0.988 RESID 61 (A): H 8.331 8.331 8.157 0.174 RESID 62 (S): N 114.625 114.625 114.755 -0.130 RESID 62 (S): HA 4.406 4.406 4.602 -0.196 RESID 62 (S): CA 58.283 58.283 58.172 0.111 RESID 62 (S): CB 63.858 63.858 64.258 -0.400 RESID 62 (S): H 8.158 8.158 7.977 0.181 RESID 63 (A): N 125.890 125.890 126.078 -0.188 RESID 63 (A): HA 4.314 4.314 4.439 -0.125 RESID 63 (A): CA 52.926 52.926 52.299 0.627 RESID 63 (A): CB 19.216 19.216 20.143 -0.927 RESID 63 (A): H 8.294 8.294 8.457 -0.163 RESID 64 (G): N 107.980 107.980 108.128 -0.148 RESID 64 (G): CA 45.324 45.324 45.773 -0.449 RESID 64 (G): H 8.321 8.321 8.226 0.095 RESID 65 (A): N 123.524 123.524 123.690 -0.166 RESID 65 (A): HA 4.330 4.330 4.137 0.193 RESID 65 (A): CA 52.589 52.589 52.338 0.251 RESID 65 (A): CB 19.438 19.438 17.907 1.532 RESID 65 (A): H 8.088 8.088 8.337 -0.249 RESID 66 (S): N 115.072 115.072 114.774 0.298 RESID 66 (S): HA 4.442 4.442 4.519 -0.077 RESID 66 (S): CA 58.334 58.334 58.014 0.320 RESID 66 (S): CB 63.804 63.804 64.204 -0.400 RESID 66 (S): H 8.297 8.297 7.871 0.426 RESID 67 (V): N 121.228 121.228 120.734 0.494 RESID 67 (V): HA 4.075 4.075 3.740 0.335 RESID 67 (V): CA 62.417 62.417 63.299 -0.882 RESID 67 (V): CB 32.611 32.611 30.971 1.640 RESID 67 (V): H 8.007 8.007 8.314 -0.307 RESID 68 (F): N 123.068 123.068 119.800 3.268 RESID 68 (F): HA 4.618 4.618 4.700 -0.082 RESID 68 (F): CA 57.981 57.981 56.499 1.482 RESID 68 (F): CB 39.618 39.618 39.303 0.315 RESID 68 (F): H 8.255 8.255 7.568 0.687 RESID 69 (G): N 110.709 110.709 109.934 0.775 RESID 69 (G): CA 45.339 45.339 44.542 0.797 RESID 69 (G): H 8.234 8.234 8.779 -0.545 RESID 70 (A): N 123.857 123.857 129.762 -5.905 RESID 70 (A): HA 4.348 4.348 4.574 -0.226 RESID 70 (A): CA 52.626 52.626 51.705 0.921 RESID 70 (A): CB 19.386 19.386 18.398 0.987 RESID 70 (A): H 8.140 8.140 7.987 0.153 RESID 71 (S): N 115.019 115.019 118.396 -3.377 RESID 71 (S): HA 4.441 4.441 4.414 0.027 RESID 71 (S): CA 58.592 58.592 59.803 -1.211 RESID 71 (S): CB 63.975 63.975 63.831 0.144 RESID 71 (S): H 8.379 8.379 8.130 0.249 RESID 72 (G): N 110.640 110.640 110.526 0.114 RESID 72 (G): CA 45.546 45.546 44.511 1.035 RESID 72 (G): H 8.395 8.395 8.224 0.171 RESID 73 (L): N 121.191 121.191 122.112 -0.921 RESID 73 (L): HA 4.319 4.319 4.243 0.076 RESID 73 (L): CA 55.292 55.292 56.475 -1.183 RESID 73 (L): CB 42.355 42.355 41.997 0.358 RESID 73 (L): H 8.088 8.088 8.553 -0.465 RESID 74 (D): N 120.099 120.099 114.253 5.846 RESID 74 (D): HA 4.549 4.549 4.623 -0.074 RESID 74 (D): CA 54.451 54.451 53.965 0.486 RESID 74 (D): CB 41.071 41.071 42.562 -1.491 RESID 74 (D): H 8.312 8.312 7.924 0.388 RESID 75 (N): N 118.544 118.544 121.194 -2.650 RESID 75 (N): HA 4.627 4.627 4.712 -0.085 RESID 75 (N): CA 53.043 53.043 52.404 0.639 RESID 75 (N): CB 38.723 38.723 38.267 0.456 RESID 75 (N): H 8.254 8.254 8.487 -0.233 RESID 76 (Q): N 121.475 121.475 123.059 -1.584 RESID 76 (Q): HA 4.527 4.527 4.484 0.043 RESID 76 (Q): CA 53.613 53.613 54.821 -1.208 RESID 76 (Q): CB 28.697 28.697 29.319 -0.622 RESID 76 (Q): H 8.228 8.228 7.678 0.550 RESID 77 (P): HA 4.566 4.566 4.590 -0.024 RESID 77 (P): CA 61.219 61.219 61.878 -0.659 RESID 77 (P): CB 31.453 31.453 31.183 0.269 RESID 78 (P): HA 4.449 4.449 4.465 -0.017 RESID 78 (P): CA 62.743 62.743 62.935 -0.192 RESID 78 (P): CB 32.168 32.168 31.775 0.393 RESID 79 (E): N 127.716 127.716 126.841 0.875 RESID 79 (E): HA 3.843 3.843 3.809 0.034 RESID 79 (E): CA 59.074 59.074 59.943 -0.869 RESID 79 (E): CB 28.921 28.921 28.804 0.117 RESID 79 (E): H 9.073 9.073 8.920 0.153 RESID 80 (E): N 117.579 117.579 120.226 -2.647 RESID 80 (E): HA 4.120 4.120 4.104 0.016 RESID 80 (E): CA 59.468 59.468 59.188 0.280 RESID 80 (E): CB 28.680 28.680 29.148 -0.468 RESID 80 (E): H 9.604 9.604 8.752 0.852 RESID 81 (I): N 117.488 117.488 119.670 -2.182 RESID 81 (I): HA 4.068 4.068 3.866 0.202 RESID 81 (I): CA 63.261 63.261 64.355 -1.094 RESID 81 (I): CB 37.248 37.248 38.347 -1.099 RESID 81 (I): H 7.172 7.172 7.621 -0.449 RESID 82 (V): N 121.739 121.739 118.808 2.931 RESID 82 (V): HA 3.143 3.143 3.655 -0.512 RESID 82 (V): CA 67.507 67.507 66.575 0.933 RESID 82 (V): CB 31.816 31.816 31.300 0.516 RESID 82 (V): H 7.591 7.591 8.601 -1.010 RESID 83 (A): N 118.311 118.311 123.204 -4.893 RESID 83 (A): HA 4.341 4.341 4.009 0.332 RESID 83 (A): CA 54.186 54.186 55.208 -1.022 RESID 83 (A): CB 18.026 18.026 18.193 -0.167 RESID 83 (A): H 8.260 8.260 7.972 0.288 RESID 84 (I): N 119.780 119.780 119.554 0.226 RESID 84 (I): HA 3.737 3.737 3.607 0.130 RESID 84 (I): CA 65.095 65.095 65.523 -0.428 RESID 84 (I): CB 38.070 38.070 38.001 0.070 RESID 84 (I): H 7.298 7.298 7.736 -0.438 RESID 85 (I): N 119.424 119.424 119.244 0.180 RESID 85 (I): HA 3.884 3.884 3.763 0.121 RESID 85 (I): CA 66.207 66.207 65.880 0.327 RESID 85 (I): CB 38.043 38.043 37.983 0.060 RESID 85 (I): H 7.426 7.426 8.508 -1.082 RESID 86 (T): N 112.538 112.538 114.351 -1.813 RESID 86 (T): HA 4.669 4.669 4.341 0.328 RESID 86 (T): CA 64.995 64.995 65.337 -0.342 RESID 86 (T): CB 68.293 68.293 68.572 -0.279 RESID 86 (T): H 9.097 9.097 8.315 0.782 RESID 87 (S): N 120.681 120.681 116.792 3.889 RESID 87 (S): HA 4.397 4.397 4.325 0.072 RESID 87 (S): CA 61.715 61.715 60.724 0.992 RESID 87 (S): CB 62.804 62.804 63.021 -0.217 RESID 87 (S): H 8.250 8.250 8.189 0.061 RESID 88 (M): N 119.753 119.753 118.461 1.292 RESID 88 (M): HA 4.399 4.399 4.328 0.071 RESID 88 (M): CA 56.596 56.596 55.680 0.916 RESID 88 (M): CB 33.330 33.330 32.683 0.647 RESID 88 (M): H 7.550 7.550 7.694 -0.144 RESID 89 (G): N 105.282 105.282 103.519 1.763 RESID 89 (G): CA 44.767 44.767 44.633 0.134 RESID 89 (G): H 7.866 7.866 7.511 0.355 RESID 90 (F): N 118.182 118.182 119.744 -1.562 RESID 90 (F): HA 4.721 4.721 4.889 -0.168 RESID 90 (F): CA 57.670 57.670 56.716 0.954 RESID 90 (F): CB 39.706 39.706 40.942 -1.236 RESID 90 (F): H 6.675 6.675 7.586 -0.911 RESID 91 (Q): N 118.581 118.581 117.984 0.597 RESID 91 (Q): HA 4.356 4.356 4.675 -0.319 RESID 91 (Q): CA 55.485 55.485 54.450 1.035 RESID 91 (Q): CB 29.969 29.969 31.707 -1.738 RESID 91 (Q): H 8.854 8.854 8.416 0.438 RESID 92 (R): N 124.037 124.037 127.399 -3.362 RESID 92 (R): HA 3.624 3.624 3.948 -0.324 RESID 92 (R): CA 60.847 60.847 60.719 0.128 RESID 92 (R): CB 29.579 29.579 29.956 -0.377 RESID 92 (R): H 9.124 9.124 8.906 0.218 RESID 93 (N): N 115.060 115.060 117.654 -2.594 RESID 93 (N): HA 4.395 4.395 4.475 -0.080 RESID 93 (N): CA 56.562 56.562 56.295 0.267 RESID 93 (N): CB 37.059 37.059 37.898 -0.839 RESID 93 (N): H 9.117 9.117 8.656 0.461 RESID 94 (Q): N 119.980 119.980 119.463 0.517 RESID 94 (Q): HA 3.933 3.933 4.143 -0.210 RESID 94 (Q): CA 58.775 58.775 59.154 -0.379 RESID 94 (Q): CB 29.075 29.075 28.510 0.565 RESID 94 (Q): H 7.033 7.033 8.495 -1.462 RESID 95 (A): N 120.823 120.823 122.993 -2.170 RESID 95 (A): HA 3.761 3.761 4.030 -0.269 RESID 95 (A): CA 55.680 55.680 55.201 0.479 RESID 95 (A): CB 19.601 19.601 18.530 1.071 RESID 95 (A): H 7.996 7.996 8.425 -0.429 RESID 96 (I): N 116.250 116.250 120.228 -3.978 RESID 96 (I): HA 3.420 3.420 3.530 -0.110 RESID 96 (I): CA 65.611 65.611 66.112 -0.501 RESID 96 (I): CB 37.869 37.869 37.897 -0.028 RESID 96 (I): H 8.408 8.408 8.350 0.058 RESID 97 (Q): N 118.601 118.601 119.344 -0.743 RESID 97 (Q): HA 3.734 3.734 3.820 -0.086 RESID 97 (Q): CA 59.011 59.011 59.486 -0.475 RESID 97 (Q): CB 28.425 28.425 28.703 -0.278 RESID 97 (Q): H 7.767 7.767 8.383 -0.616 RESID 98 (A): N 121.375 121.375 122.692 -1.317 RESID 98 (A): HA 2.748 2.748 3.851 -1.103 RESID 98 (A): CA 54.408 54.408 55.153 -0.744 RESID 98 (A): CB 20.084 20.084 18.506 1.578 RESID 98 (A): H 7.905 7.905 7.954 -0.048 RESID 99 (L): N 118.409 118.409 118.947 -0.538 RESID 99 (L): HA 3.717 3.717 4.052 -0.335 RESID 99 (L): CA 57.529 57.529 57.192 0.337 RESID 99 (L): CB 40.714 40.714 41.350 -0.636 RESID 99 (L): H 7.938 7.938 8.442 -0.504 RESID 100 (R): N 119.771 119.771 119.766 0.005 RESID 100 (R): HA 4.107 4.107 3.860 0.247 RESID 100 (R): CA 59.182 59.182 59.517 -0.335 RESID 100 (R): CB 30.021 30.021 29.916 0.105 RESID 100 (R): H 8.248 8.248 8.430 -0.182 RESID 101 (A): N 119.288 119.288 119.361 -0.073 RESID 101 (A): HA 3.983 3.983 3.987 -0.004 RESID 101 (A): CA 53.663 53.663 53.986 -0.323 RESID 101 (A): CB 17.946 17.946 17.858 0.088 RESID 101 (A): H 7.324 7.324 7.297 0.027 RESID 102 (T): N 105.233 105.233 108.907 -3.674 RESID 102 (T): HA 4.429 4.429 4.035 0.394 RESID 102 (T): CA 60.535 60.535 62.974 -2.439 RESID 102 (T): CB 71.036 71.036 69.587 1.449 RESID 102 (T): H 7.113 7.113 7.672 -0.559 RESID 103 (N): N 119.293 119.293 120.029 -0.736 RESID 103 (N): HA 4.343 4.343 4.311 0.032 RESID 103 (N): CA 54.462 54.462 54.074 0.388 RESID 103 (N): CB 36.960 36.960 36.922 0.038 RESID 103 (N): H 7.701 7.701 7.903 -0.202 RESID 104 (N): N 108.274 108.274 112.626 -4.352 RESID 104 (N): HA 3.956 3.956 4.353 -0.397 RESID 104 (N): CA 54.757 54.757 54.422 0.335 RESID 104 (N): CB 36.151 36.151 37.562 -1.411 RESID 104 (N): H 9.048 9.048 8.802 0.246 RESID 105 (N): N 118.458 118.458 118.428 0.030 RESID 105 (N): HA 4.728 4.728 4.767 -0.039 RESID 105 (N): CA 53.081 53.081 52.764 0.317 RESID 105 (N): CB 40.405 40.405 39.357 1.048 RESID 105 (N): H 7.061 7.061 7.597 -0.536 RESID 106 (L): N 128.727 128.727 128.581 0.146 RESID 106 (L): HA 3.732 3.732 4.021 -0.289 RESID 106 (L): CA 59.307 59.307 59.043 0.264 RESID 106 (L): CB 42.071 42.071 42.169 -0.098 RESID 106 (L): H 8.718 8.718 8.620 0.098 RESID 107 (E): N 117.325 117.325 118.296 -0.971 RESID 107 (E): HA 3.890 3.890 3.949 -0.059 RESID 107 (E): CA 60.871 60.871 59.739 1.133 RESID 107 (E): CB 28.881 28.881 28.887 -0.005 RESID 107 (E): H 8.390 8.390 8.298 0.092 RESID 108 (R): N 117.912 117.912 119.939 -2.027 RESID 108 (R): HA 4.265 4.265 4.120 0.145 RESID 108 (R): CA 58.748 58.748 59.036 -0.288 RESID 108 (R): CB 30.650 30.650 30.216 0.434 RESID 108 (R): H 8.410 8.410 9.143 -0.733 RESID 109 (A): N 127.124 127.124 123.169 3.955 RESID 109 (A): HA 3.900 3.900 4.124 -0.224 RESID 109 (A): CA 55.518 55.518 55.292 0.226 RESID 109 (A): CB 17.772 17.772 18.341 -0.569 RESID 109 (A): H 9.083 9.083 8.036 1.047 RESID 110 (L): N 118.715 118.715 119.074 -0.359 RESID 110 (L): HA 3.777 3.777 3.795 -0.018 RESID 110 (L): CA 57.997 57.997 58.053 -0.056 RESID 110 (L): CB 40.963 40.963 41.405 -0.442 RESID 110 (L): H 8.215 8.215 8.064 0.151 RESID 111 (D): N 118.516 118.516 119.731 -1.215 RESID 111 (D): HA 4.484 4.484 4.385 0.099 RESID 111 (D): CA 57.634 57.634 58.172 -0.538 RESID 111 (D): CB 41.026 41.026 40.978 0.048 RESID 111 (D): H 7.400 7.400 8.389 -0.989 RESID 112 (W): N 122.780 122.780 120.972 1.808 RESID 112 (W): HA 4.097 4.097 4.382 -0.285 RESID 112 (W): CA 62.365 62.365 61.221 1.143 RESID 112 (W): CB 29.490 29.490 29.933 -0.444 RESID 112 (W): H 8.525 8.525 8.305 0.220 RESID 113 (I): N 122.469 122.469 116.974 5.495 RESID 113 (I): HA 3.575 3.575 3.604 -0.029 RESID 113 (I): CA 66.239 66.239 64.807 1.432 RESID 113 (I): CB 37.688 37.688 37.441 0.247 RESID 113 (I): H 8.618 8.618 8.476 0.142 RESID 114 (F): N 118.665 118.665 120.974 -2.309 RESID 114 (F): HA 4.386 4.386 4.187 0.199 RESID 114 (F): CA 60.111 60.111 60.648 -0.537 RESID 114 (F): CB 38.344 38.344 39.262 -0.918 RESID 114 (F): H 8.109 8.109 8.377 -0.268 RESID 115 (S): N 111.172 111.172 111.777 -0.605 RESID 115 (S): HA 4.333 4.333 4.219 0.114 RESID 115 (S): CA 58.593 58.593 59.453 -0.860 RESID 115 (S): CB 64.067 64.067 63.267 0.800 RESID 115 (S): H 7.723 7.723 7.703 0.020 RESID 116 (H): N 119.686 119.686 118.886 0.800 RESID 116 (H): HA 4.749 4.749 4.934 -0.185 RESID 116 (H): CA 54.476 54.476 53.720 0.756 RESID 116 (H): CB 27.310 27.310 30.383 -3.073 RESID 116 (H): H 7.407 7.407 7.410 -0.003 RESID 117 (P): HA 4.465 4.465 4.192 0.273 RESID 117 (P): CA 64.170 64.170 64.909 -0.739 RESID 117 (P): CB 31.939 31.939 32.492 -0.553 RESID 118 (E): N 119.986 119.986 113.032 6.954 RESID 118 (E): HA 4.338 4.338 4.299 0.039 RESID 118 (E): CA 56.440 56.440 56.609 -0.169 RESID 118 (E): CB 29.469 29.469 30.459 -0.990 RESID 118 (E): H 8.667 8.667 7.988 0.679 RESID 119 (F): N 121.581 121.581 121.160 0.421 RESID 119 (F): HA 4.632 4.632 4.804 -0.172 RESID 119 (F): CA 57.981 57.981 57.609 0.371 RESID 119 (F): CB 39.805 39.805 40.177 -0.372 RESID 119 (F): H 8.054 8.054 7.925 0.129 RESID 120 (E): N 123.882 123.882 117.227 6.655 RESID 120 (E): HA 4.273 4.273 3.935 0.338 RESID 120 (E): CA 56.127 56.127 57.398 -1.270 RESID 120 (E): CB 30.789 30.789 29.383 1.406 RESID 120 (E): H 8.264 8.264 7.859 0.405 RESID 121 (E): N 122.504 122.504 120.545 1.959 RESID 121 (E): HA 4.213 4.213 4.261 -0.048 RESID 121 (E): CA 56.634 56.634 56.009 0.625 RESID 121 (E): CB 30.580 30.580 30.165 0.415 RESID 121 (E): H 8.398 8.398 8.316 0.082 RESID 122 (D): N 121.820 121.820 121.068 0.752 RESID 122 (D): HA 4.627 4.627 4.692 -0.065 RESID 122 (D): CA 54.443 54.443 53.764 0.679 RESID 122 (D): CB 41.237 41.237 41.239 -0.002 RESID 122 (D): H 8.478 8.478 8.421 0.057 RESID 123 (S): N 116.397 116.397 120.526 -4.129 RESID 123 (S): HA 4.392 4.392 4.352 0.040 RESID 123 (S): CA 58.605 58.605 57.998 0.607 RESID 123 (S): CB 64.064 64.064 63.972 0.092 RESID 123 (S): H 8.236 8.236 8.187 0.049 RESID 124 (D): N 122.070 122.070 121.947 0.123 RESID 124 (D): HA 4.599 4.599 4.436 0.163 RESID 124 (D): CA 54.501 54.501 54.933 -0.432 RESID 124 (D): CB 41.106 41.106 40.946 0.160 RESID 124 (D): H 8.378 8.378 8.509 -0.131 RESID 125 (F): N 120.274 120.274 122.977 -2.703 RESID 125 (F): HA 4.623 4.623 4.723 -0.100 RESID 125 (F): CA 57.913 57.913 58.191 -0.278 RESID 125 (F): CB 39.601 39.601 39.254 0.347 RESID 125 (F): H 8.049 8.049 8.230 -0.181 N HA C CA CB H RESID 3 (D): 1.716 0.092 ----- -0.812 0.898 -0.186 RESID 4 (E): 3.261 -0.040 ----- 0.555 0.128 0.543 RESID 5 (S): -0.170 0.067 ----- 0.336 -0.421 0.237 RESID 6 (S): 1.744 0.184 ----- -0.291 0.267 -0.124 RESID 7 (V): -1.905 -0.642 ----- 2.234 -0.061 -0.403 RESID 8 (M): -2.687 0.397 ----- -2.214 -0.674 -0.410 RESID 9 (Q): 0.791 0.020 ----- 0.654 0.555 0.018 RESID 10 (L): -0.461 0.371 ----- -0.143 1.546 -0.326 RESID 11 (A): 3.187 0.089 ----- 0.695 -0.633 0.235 RESID 12 (E): 2.793 0.037 ----- 0.236 0.205 -0.088 RESID 13 (M): 0.549 1.107 ----- 1.953 0.218 0.145 RESID 14 (G): -3.467 ----- ----- 0.233 ----- 0.221 RESID 15 (F): -3.217 0.275 ----- 1.292 0.411 -1.548 RESID 16 (P): ----- 0.080 ----- 0.030 1.643 ----- RESID 17 (L): 1.145 -0.430 ----- 5.436 2.243 0.886 RESID 18 (E): -10.190 0.097 ----- -0.443 -0.614 0.781 RESID 19 (A): -2.112 -0.190 ----- -0.156 -0.180 -1.434 RESID 20 (C): -0.562 -0.334 ----- 1.168 0.293 -0.619 RESID 21 (R): -3.621 -0.238 ----- 0.877 0.174 0.212 RESID 22 (K): 0.063 -0.785 ----- 0.973 0.045 -0.758 RESID 23 (A): -2.713 -1.106 ----- -0.035 1.687 0.323 RESID 24 (V): -2.267 -0.081 ----- -1.145 0.321 -1.468 RESID 25 (Y): -0.884 -0.263 ----- 1.478 0.078 0.355 RESID 26 (F): -2.531 0.259 ----- -0.213 -1.294 0.839 RESID 27 (T): -3.778 0.793 ----- -1.558 0.057 -1.139 RESID 28 (G): -2.306 ----- ----- 2.200 ----- 0.039 RESID 29 (N): 1.686 -0.013 ----- -0.219 -0.212 0.143 RESID 30 (M): 1.169 0.192 ----- 0.835 1.829 1.195 RESID 31 (G): 2.871 ----- ----- -0.306 ----- 0.858 RESID 32 (A): -1.558 -0.144 ----- 0.697 -0.074 0.326 RESID 33 (E): 0.874 -0.011 ----- 1.525 -0.097 0.070 RESID 34 (V): -2.466 0.180 ----- -1.038 0.308 0.305 RESID 35 (A): 0.773 -0.013 ----- -0.103 1.523 -0.447 RESID 36 (F): 0.737 -0.033 ----- -0.774 -0.395 -0.153 RESID 37 (N): -2.881 -0.062 ----- 0.293 -0.139 -0.596 RESID 38 (W): -1.077 -0.245 ----- 1.889 0.756 -0.551 RESID 39 (I): 0.333 -0.214 ----- 2.707 -1.677 -0.146 RESID 40 (I): -2.469 -0.055 ----- -0.825 -0.473 -0.054 RESID 41 (V): -2.866 0.106 ----- -1.211 0.415 -0.365 RESID 42 (H): -2.811 -0.306 ----- -0.202 -1.528 -0.557 RESID 43 (M): -0.889 -1.721 ----- 1.182 0.943 -0.185 RESID 44 (E): 0.329 0.444 ----- -0.954 0.309 0.599 RESID 45 (E): 1.255 0.136 ----- 0.948 -0.595 0.721 RESID 46 (P): ----- 0.156 ----- -0.243 -0.224 ----- RESID 47 (D): -1.426 -0.007 ----- 0.452 -0.663 0.061 RESID 48 (F): 4.438 0.234 ----- 2.571 1.864 0.014 RESID 49 (A): -2.630 -0.115 ----- 0.035 -0.770 1.747 RESID 50 (E): -4.394 0.201 ----- -0.059 -0.233 -1.061 RESID 51 (P): ----- -0.207 ----- 0.115 2.156 ----- RESID 52 (L): -2.520 -0.161 ----- 0.357 2.116 0.312 RESID 53 (T): -1.085 0.191 ----- -1.677 1.629 0.220 RESID 54 (M): 1.298 -0.088 ----- 1.472 1.538 -0.016 RESID 55 (P): ----- -0.157 ----- 1.146 -0.212 ----- RESID 56 (G): -1.329 ----- ----- 0.579 ----- -0.076 RESID 57 (Y): -7.831 0.186 ----- 0.411 2.011 -0.404 RESID 58 (G): 2.575 ----- ----- 0.358 ----- 0.060 RESID 59 (G): -0.416 ----- ----- 0.553 ----- 0.106 RESID 60 (A): 1.421 -0.069 ----- -0.076 0.232 -0.099 RESID 61 (A): 0.475 0.122 ----- 0.831 0.988 0.174 RESID 62 (S): -0.130 -0.196 ----- 0.111 -0.400 0.181 RESID 63 (A): -0.188 -0.125 ----- 0.627 -0.927 -0.163 RESID 64 (G): -0.148 ----- ----- -0.449 ----- 0.095 RESID 65 (A): -0.166 0.193 ----- 0.251 1.532 -0.249 RESID 66 (S): 0.298 -0.077 ----- 0.320 -0.400 0.426 RESID 67 (V): 0.494 0.335 ----- -0.882 1.640 -0.307 RESID 68 (F): 3.268 -0.082 ----- 1.482 0.315 0.687 RESID 69 (G): 0.775 ----- ----- 0.797 ----- -0.545 RESID 70 (A): -5.905 -0.226 ----- 0.921 0.987 0.153 RESID 71 (S): -3.377 0.027 ----- -1.211 0.144 0.249 RESID 72 (G): 0.114 ----- ----- 1.035 ----- 0.171 RESID 73 (L): -0.921 0.076 ----- -1.183 0.358 -0.465 RESID 74 (D): 5.846 -0.074 ----- 0.486 -1.491 0.388 RESID 75 (N): -2.650 -0.085 ----- 0.639 0.456 -0.233 RESID 76 (Q): -1.584 0.043 ----- -1.208 -0.622 0.550 RESID 77 (P): ----- -0.024 ----- -0.659 0.269 ----- RESID 78 (P): ----- -0.017 ----- -0.192 0.393 ----- RESID 79 (E): 0.875 0.034 ----- -0.869 0.117 0.153 RESID 80 (E): -2.647 0.016 ----- 0.280 -0.468 0.852 RESID 81 (I): -2.182 0.202 ----- -1.094 -1.099 -0.449 RESID 82 (V): 2.931 -0.512 ----- 0.933 0.516 -1.010 RESID 83 (A): -4.893 0.332 ----- -1.022 -0.167 0.288 RESID 84 (I): 0.226 0.130 ----- -0.428 0.070 -0.438 RESID 85 (I): 0.180 0.121 ----- 0.327 0.060 -1.082 RESID 86 (T): -1.813 0.328 ----- -0.342 -0.279 0.782 RESID 87 (S): 3.889 0.072 ----- 0.992 -0.217 0.061 RESID 88 (M): 1.292 0.071 ----- 0.916 0.647 -0.144 RESID 89 (G): 1.763 ----- ----- 0.134 ----- 0.355 RESID 90 (F): -1.562 -0.168 ----- 0.954 -1.236 -0.911 RESID 91 (Q): 0.597 -0.319 ----- 1.035 -1.738 0.438 RESID 92 (R): -3.362 -0.324 ----- 0.128 -0.377 0.218 RESID 93 (N): -2.594 -0.080 ----- 0.267 -0.839 0.461 RESID 94 (Q): 0.517 -0.210 ----- -0.379 0.565 -1.462 RESID 95 (A): -2.170 -0.269 ----- 0.479 1.071 -0.429 RESID 96 (I): -3.978 -0.110 ----- -0.501 -0.028 0.058 RESID 97 (Q): -0.743 -0.086 ----- -0.475 -0.278 -0.616 RESID 98 (A): -1.317 -1.103 ----- -0.744 1.578 -0.048 RESID 99 (L): -0.538 -0.335 ----- 0.337 -0.636 -0.504 RESID 100 (R): 0.005 0.247 ----- -0.335 0.105 -0.182 RESID 101 (A): -0.073 -0.004 ----- -0.323 0.088 0.027 RESID 102 (T): -3.674 0.394 ----- -2.439 1.449 -0.559 RESID 103 (N): -0.736 0.032 ----- 0.388 0.038 -0.202 RESID 104 (N): -4.352 -0.397 ----- 0.335 -1.411 0.246 RESID 105 (N): 0.030 -0.039 ----- 0.317 1.048 -0.536 RESID 106 (L): 0.146 -0.289 ----- 0.264 -0.098 0.098 RESID 107 (E): -0.971 -0.059 ----- 1.133 -0.005 0.092 RESID 108 (R): -2.027 0.145 ----- -0.288 0.434 -0.733 RESID 109 (A): 3.955 -0.224 ----- 0.226 -0.569 1.047 RESID 110 (L): -0.359 -0.018 ----- -0.056 -0.442 0.151 RESID 111 (D): -1.215 0.099 ----- -0.538 0.048 -0.989 RESID 112 (W): 1.808 -0.285 ----- 1.143 -0.444 0.220 RESID 113 (I): 5.495 -0.029 ----- 1.432 0.247 0.142 RESID 114 (F): -2.309 0.199 ----- -0.537 -0.918 -0.268 RESID 115 (S): -0.605 0.114 ----- -0.860 0.800 0.020 RESID 116 (H): 0.800 -0.185 ----- 0.756 -3.073 -0.003 RESID 117 (P): ----- 0.273 ----- -0.739 -0.553 ----- RESID 118 (E): 6.954 0.039 ----- -0.169 -0.990 0.679 RESID 119 (F): 0.421 -0.172 ----- 0.371 -0.372 0.129 RESID 120 (E): 6.655 0.338 ----- -1.270 1.406 0.405 RESID 121 (E): 1.959 -0.048 ----- 0.625 0.415 0.082 RESID 122 (D): 0.752 -0.065 ----- 0.679 -0.002 0.057 RESID 123 (S): -4.129 0.040 ----- 0.607 0.092 0.049 RESID 124 (D): 0.123 0.163 ----- -0.432 0.160 -0.131 RESID 125 (F): -2.703 -0.100 ----- -0.278 0.347 -0.181 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 117 Average Difference: 0.530 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 129 Average Difference: 0.012 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 124 Average Difference: -0.203 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 114 Average Difference: -0.174 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 117 Average Difference: 0.045 +/- 0.564 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 122.043 -4.777 RESID 2 (I): HA 3.919 3.919 4.106 -0.187 RESID 2 (I): CA 60.653 60.653 62.194 -1.541 RESID 2 (I): CB 41.029 41.029 38.133 2.896 RESID 2 (I): H 7.746 7.746 8.416 -0.670 RESID 3 (D): N 125.895 125.895 130.273 -4.378 RESID 3 (D): HA 4.606 4.606 4.690 -0.084 RESID 3 (D): CA 54.349 54.349 54.432 -0.083 RESID 3 (D): CB 41.214 41.214 39.852 1.361 RESID 3 (D): H 8.328 8.328 8.745 -0.417 RESID 4 (E): N 128.620 128.620 123.001 5.619 RESID 4 (E): HA 3.948 3.948 3.997 -0.049 RESID 4 (E): CA 58.981 58.981 58.687 0.294 RESID 4 (E): CB 29.631 29.631 29.606 0.025 RESID 4 (E): H 8.991 8.991 7.911 1.080 RESID 5 (S): N 115.342 115.342 115.459 -0.117 RESID 5 (S): HA 4.254 4.254 4.188 0.066 RESID 5 (S): CA 61.961 61.961 61.302 0.659 RESID 5 (S): CB 62.222 62.222 62.644 -0.422 RESID 5 (S): H 8.634 8.634 8.439 0.195 RESID 6 (S): N 119.418 119.418 117.784 1.634 RESID 6 (S): HA 4.354 4.354 4.162 0.192 RESID 6 (S): CA 61.729 61.729 62.165 -0.436 RESID 6 (S): CB 63.366 63.366 63.030 0.336 RESID 6 (S): H 7.670 7.670 7.811 -0.141 RESID 7 (V): N 120.774 120.774 122.309 -1.535 RESID 7 (V): HA 3.234 3.234 3.853 -0.619 RESID 7 (V): CA 67.151 67.151 65.062 2.089 RESID 7 (V): CB 31.792 31.792 31.824 -0.032 RESID 7 (V): H 7.286 7.286 7.785 -0.499 RESID 8 (M): N 116.159 116.159 118.638 -2.479 RESID 8 (M): HA 4.356 4.356 4.019 0.337 RESID 8 (M): CA 57.482 57.482 59.536 -2.054 RESID 8 (M): CB 31.341 31.341 32.102 -0.761 RESID 8 (M): H 8.244 8.244 7.886 0.358 RESID 9 (Q): N 119.708 119.708 118.847 0.861 RESID 9 (Q): HA 4.101 4.101 4.050 0.051 RESID 9 (Q): CA 59.331 59.331 58.533 0.798 RESID 9 (Q): CB 28.880 28.880 28.246 0.634 RESID 9 (Q): H 7.855 7.855 8.158 -0.303 RESID 10 (L): N 118.986 118.986 119.561 -0.575 RESID 10 (L): HA 4.463 4.463 4.128 0.335 RESID 10 (L): CA 57.438 57.438 57.197 0.241 RESID 10 (L): CB 42.943 42.943 41.556 1.387 RESID 10 (L): H 7.432 7.432 7.830 -0.398 RESID 11 (A): N 125.146 125.146 122.144 3.002 RESID 11 (A): HA 4.411 4.411 4.407 0.004 RESID 11 (A): CA 55.259 55.259 54.688 0.571 RESID 11 (A): CB 17.734 17.734 18.473 -0.739 RESID 11 (A): H 8.797 8.797 8.399 0.398 RESID 12 (E): N 119.871 119.871 117.892 1.979 RESID 12 (E): HA 4.117 4.117 4.070 0.047 RESID 12 (E): CA 58.473 58.473 58.364 0.109 RESID 12 (E): CB 29.531 29.531 29.413 0.118 RESID 12 (E): H 8.178 8.178 8.342 -0.164 RESID 13 (M): N 116.292 116.292 112.621 3.671 RESID 13 (M): HA 4.296 4.296 4.781 -0.485 RESID 13 (M): CA 56.797 56.797 55.590 1.206 RESID 13 (M): CB 33.221 33.221 33.771 -0.550 RESID 13 (M): H 7.619 7.619 7.347 0.272 RESID 14 (G): N 104.580 104.580 106.557 -1.977 RESID 14 (G): CA 44.860 44.860 45.434 -0.574 RESID 14 (G): H 7.873 7.873 7.632 0.241 RESID 15 (F): N 118.802 118.802 118.158 0.644 RESID 15 (F): HA 5.017 5.017 5.062 -0.045 RESID 15 (F): CA 56.352 56.352 54.980 1.372 RESID 15 (F): CB 39.395 39.395 41.163 -1.768 RESID 15 (F): H 6.623 6.623 7.778 -1.155 RESID 16 (P): HA 4.530 4.530 4.479 0.051 RESID 16 (P): CA 63.064 63.064 62.866 0.198 RESID 16 (P): CB 32.293 32.293 30.561 1.732 RESID 17 (L): N 128.389 128.389 127.096 1.293 RESID 17 (L): HA 3.945 3.945 4.427 -0.482 RESID 17 (L): CA 59.601 59.601 53.777 5.824 RESID 17 (L): CB 42.248 42.248 39.008 3.240 RESID 17 (L): H 9.041 9.041 8.223 0.818 RESID 18 (E): N 114.837 114.837 125.406 -10.569 RESID 18 (E): HA 4.067 4.067 3.940 0.127 RESID 18 (E): CA 59.139 59.139 59.699 -0.560 RESID 18 (E): CB 28.874 28.874 29.665 -0.790 RESID 18 (E): H 9.267 9.267 8.583 0.684 RESID 19 (A): N 119.137 119.137 121.606 -2.469 RESID 19 (A): HA 3.918 3.918 4.029 -0.111 RESID 19 (A): CA 54.872 54.872 55.380 -0.508 RESID 19 (A): CB 17.972 17.972 18.005 -0.033 RESID 19 (A): H 6.838 6.838 8.026 -1.188 RESID 20 (C): N 116.877 116.877 118.152 -1.275 RESID 20 (C): HA 3.891 3.891 4.238 -0.347 RESID 20 (C): CA 63.356 63.356 61.134 2.222 RESID 20 (C): CB 28.018 28.018 26.520 1.498 RESID 20 (C): H 7.610 7.610 8.320 -0.710 RESID 21 (R): N 117.434 117.434 120.833 -3.399 RESID 21 (R): HA 3.696 3.696 3.909 -0.213 RESID 21 (R): CA 60.192 60.192 59.980 0.212 RESID 21 (R): CB 30.175 30.175 30.012 0.162 RESID 21 (R): H 7.965 7.965 7.705 0.260 RESID 22 (K): N 117.667 117.667 118.925 -1.258 RESID 22 (K): HA 3.412 3.412 4.076 -0.664 RESID 22 (K): CA 60.181 60.181 59.234 0.946 RESID 22 (K): CB 32.085 32.085 32.240 -0.155 RESID 22 (K): H 7.392 7.392 8.447 -1.055 RESID 23 (A): N 120.670 120.670 122.954 -2.284 RESID 23 (A): HA 3.015 3.015 4.031 -1.016 RESID 23 (A): CA 54.845 54.845 55.000 -0.155 RESID 23 (A): CB 19.900 19.900 18.132 1.768 RESID 23 (A): H 8.043 8.043 8.112 -0.069 RESID 24 (V): N 117.629 117.629 120.048 -2.419 RESID 24 (V): HA 3.510 3.510 3.591 -0.081 RESID 24 (V): CA 65.665 65.665 66.968 -1.302 RESID 24 (V): CB 32.009 32.009 31.746 0.263 RESID 24 (V): H 7.381 7.381 8.804 -1.423 RESID 25 (Y): N 120.392 120.392 120.947 -0.555 RESID 25 (Y): HA 3.860 3.860 4.374 -0.514 RESID 25 (Y): CA 62.098 62.098 60.591 1.507 RESID 25 (Y): CB 38.735 38.735 38.768 -0.033 RESID 25 (Y): H 8.029 8.029 7.763 0.266 RESID 26 (F): N 116.460 116.460 119.053 -2.593 RESID 26 (F): HA 4.181 4.181 4.041 0.140 RESID 26 (F): CA 60.345 60.345 60.616 -0.271 RESID 26 (F): CB 37.917 37.917 39.350 -1.433 RESID 26 (F): H 9.102 9.102 8.152 0.950 RESID 27 (T): N 106.212 106.212 111.154 -4.942 RESID 27 (T): HA 4.477 4.477 3.771 0.706 RESID 27 (T): CA 61.195 61.195 63.477 -2.282 RESID 27 (T): CB 69.061 69.061 69.346 -0.285 RESID 27 (T): H 7.050 7.050 8.204 -1.154 RESID 28 (G): N 107.275 107.275 109.424 -2.149 RESID 28 (G): CA 46.575 46.575 44.439 2.136 RESID 28 (G): H 7.278 7.278 7.321 -0.043 RESID 29 (N): N 118.189 118.189 115.590 2.599 RESID 29 (N): HA 4.342 4.342 4.314 0.028 RESID 29 (N): CA 53.614 53.614 54.304 -0.690 RESID 29 (N): CB 37.302 37.302 36.435 0.867 RESID 29 (N): H 8.704 8.704 8.782 -0.078 RESID 30 (M): N 119.241 119.241 117.251 1.990 RESID 30 (M): HA 4.791 4.791 4.349 0.442 RESID 30 (M): CA 53.943 53.943 56.865 -2.922 RESID 30 (M): CB 33.263 33.263 33.830 -0.567 RESID 30 (M): H 8.921 8.921 7.514 1.407 RESID 31 (G): N 109.623 109.623 103.505 6.118 RESID 31 (G): CA 44.151 44.151 44.450 -0.299 RESID 31 (G): H 8.349 8.349 7.497 0.852 RESID 32 (A): N 121.096 121.096 122.053 -0.957 RESID 32 (A): HA 3.980 3.980 4.145 -0.165 RESID 32 (A): CA 55.192 55.192 54.602 0.590 RESID 32 (A): CB 19.058 19.058 19.202 -0.144 RESID 32 (A): H 8.899 8.899 8.624 0.275 RESID 33 (E): N 119.428 119.428 118.818 0.610 RESID 33 (E): HA 4.095 4.095 4.117 -0.022 RESID 33 (E): CA 60.864 60.864 59.123 1.741 RESID 33 (E): CB 28.661 28.661 28.927 -0.266 RESID 33 (E): H 8.705 8.705 8.770 -0.065 RESID 34 (V): N 117.216 117.216 119.669 -2.453 RESID 34 (V): HA 4.062 4.062 3.841 0.221 RESID 34 (V): CA 65.178 65.178 65.877 -0.699 RESID 34 (V): CB 31.684 31.684 31.236 0.448 RESID 34 (V): H 8.178 8.178 7.918 0.260 RESID 35 (A): N 123.635 123.635 122.539 1.096 RESID 35 (A): HA 4.289 4.289 4.291 -0.002 RESID 35 (A): CA 54.787 54.787 54.914 -0.127 RESID 35 (A): CB 19.794 19.794 18.278 1.516 RESID 35 (A): H 7.178 7.178 7.971 -0.793 RESID 36 (F): N 120.976 120.976 120.293 0.683 RESID 36 (F): HA 4.079 4.079 4.119 -0.040 RESID 36 (F): CA 61.339 61.339 62.142 -0.802 RESID 36 (F): CB 38.952 38.952 39.233 -0.281 RESID 36 (F): H 8.832 8.832 8.661 0.171 RESID 37 (N): N 114.823 114.823 117.493 -2.670 RESID 37 (N): HA 4.318 4.318 4.376 -0.058 RESID 37 (N): CA 56.379 56.379 56.691 -0.312 RESID 37 (N): CB 38.288 38.288 38.692 -0.404 RESID 37 (N): H 7.591 7.591 8.584 -0.993 RESID 38 (W): N 119.984 119.984 120.993 -1.009 RESID 38 (W): HA 4.191 4.191 4.425 -0.234 RESID 38 (W): CA 62.279 62.279 60.821 1.458 RESID 38 (W): CB 30.545 30.545 29.677 0.869 RESID 38 (W): H 7.630 7.630 7.986 -0.356 RESID 39 (I): N 121.183 121.183 119.533 1.650 RESID 39 (I): HA 3.647 3.647 3.809 -0.162 RESID 39 (I): CA 65.651 65.651 63.630 2.022 RESID 39 (I): CB 36.375 36.375 37.815 -1.440 RESID 39 (I): H 8.017 8.017 8.162 -0.145 RESID 40 (I): N 115.084 115.084 117.292 -2.208 RESID 40 (I): HA 3.665 3.665 3.714 -0.049 RESID 40 (I): CA 63.224 63.224 64.219 -0.995 RESID 40 (I): CB 36.681 36.681 37.164 -0.483 RESID 40 (I): H 7.474 7.474 7.536 -0.062 RESID 41 (V): N 116.045 116.045 118.083 -2.038 RESID 41 (V): HA 3.661 3.661 3.604 0.057 RESID 41 (V): CA 64.452 64.452 65.703 -1.251 RESID 41 (V): CB 32.156 32.156 31.212 0.944 RESID 41 (V): H 7.054 7.054 7.519 -0.465 RESID 42 (H): N 115.595 115.595 116.617 -1.022 RESID 42 (H): HA 4.098 4.098 4.444 -0.346 RESID 42 (H): CA 57.365 57.365 56.823 0.542 RESID 42 (H): CB 28.251 28.251 29.137 -0.886 RESID 42 (H): H 7.353 7.353 7.991 -0.638 RESID 43 (M): N 117.495 117.495 118.255 -0.760 RESID 43 (M): HA 2.064 2.064 4.113 -2.049 RESID 43 (M): CA 57.980 57.980 57.943 0.037 RESID 43 (M): CB 32.258 32.258 32.036 0.222 RESID 43 (M): H 7.373 7.373 7.587 -0.214 RESID 44 (E): N 116.844 116.844 116.100 0.744 RESID 44 (E): HA 4.346 4.346 4.141 0.205 RESID 44 (E): CA 55.838 55.838 55.612 0.226 RESID 44 (E): CB 29.351 29.351 29.131 0.220 RESID 44 (E): H 8.102 8.102 7.688 0.414 RESID 45 (E): N 121.925 121.925 121.701 0.224 RESID 45 (E): HA 4.426 4.426 4.437 -0.011 RESID 45 (E): CA 55.141 55.141 53.954 1.187 RESID 45 (E): CB 28.513 28.513 29.634 -1.121 RESID 45 (E): H 7.853 7.853 7.413 0.440 RESID 46 (P): HA 4.440 4.440 4.304 0.136 RESID 46 (P): CA 65.070 65.070 65.207 -0.137 RESID 46 (P): CB 31.850 31.850 32.015 -0.165 RESID 47 (D): N 115.051 115.051 116.138 -1.087 RESID 47 (D): HA 4.686 4.686 4.703 -0.017 RESID 47 (D): CA 52.841 52.841 52.447 0.394 RESID 47 (D): CB 39.711 39.711 40.441 -0.730 RESID 47 (D): H 8.437 8.437 8.333 0.104 RESID 48 (F): N 122.693 122.693 118.112 4.581 RESID 48 (F): HA 4.522 4.522 4.295 0.227 RESID 48 (F): CA 60.887 60.887 58.695 2.192 RESID 48 (F): CB 40.495 40.495 38.764 1.731 RESID 48 (F): H 7.695 7.695 7.673 0.022 RESID 49 (A): N 117.185 117.185 120.309 -3.124 RESID 49 (A): HA 4.099 4.099 4.417 -0.318 RESID 49 (A): CA 51.211 51.211 49.954 1.257 RESID 49 (A): CB 19.067 19.067 18.699 0.368 RESID 49 (A): H 8.643 8.643 6.960 1.683 RESID 50 (E): N 119.707 119.707 124.379 -4.672 RESID 50 (E): HA 4.412 4.412 4.194 0.217 RESID 50 (E): CA 54.755 54.755 54.554 0.201 RESID 50 (E): CB 29.274 29.274 29.460 -0.186 RESID 50 (E): H 7.412 7.412 8.352 -0.940 RESID 51 (P): HA 4.315 4.315 4.383 -0.068 RESID 51 (P): CA 62.863 62.863 63.052 -0.189 RESID 51 (P): CB 32.408 32.408 30.053 2.355 RESID 52 (L): N 123.507 123.507 122.790 0.717 RESID 52 (L): HA 4.210 4.210 4.617 -0.407 RESID 52 (L): CA 55.217 55.217 54.798 0.419 RESID 52 (L): CB 42.918 42.918 43.282 -0.364 RESID 52 (L): H 8.475 8.475 8.096 0.379 RESID 53 (T): N 119.005 119.005 115.054 3.951 RESID 53 (T): HA 4.292 4.292 4.067 0.225 RESID 53 (T): CA 61.478 61.478 62.189 -0.711 RESID 53 (T): CB 69.752 69.752 68.236 1.516 RESID 53 (T): H 8.371 8.371 8.287 0.084 RESID 54 (M): N 124.439 124.439 121.937 2.502 RESID 54 (M): HA 4.651 4.651 4.727 -0.076 RESID 54 (M): CA 53.235 53.235 54.194 -0.959 RESID 54 (M): CB 32.605 32.605 33.080 -0.475 RESID 54 (M): H 8.264 8.264 8.202 0.062 RESID 55 (P): HA 4.368 4.368 4.350 0.018 RESID 55 (P): CA 63.668 63.668 63.186 0.482 RESID 55 (P): CB 32.038 32.038 32.273 -0.235 RESID 56 (G): N 109.663 109.663 108.575 1.088 RESID 56 (G): CA 45.314 45.314 44.978 0.336 RESID 56 (G): H 8.461 8.461 8.048 0.413 RESID 57 (Y): N 120.317 120.317 121.824 -1.507 RESID 57 (Y): HA 4.528 4.528 4.279 0.249 RESID 57 (Y): CA 58.132 58.132 58.371 -0.239 RESID 57 (Y): CB 38.958 38.958 38.525 0.433 RESID 57 (Y): H 8.033 8.033 7.578 0.455 RESID 58 (G): N 111.694 111.694 114.206 -2.512 RESID 58 (G): CA 45.489 45.489 45.398 0.091 RESID 58 (G): H 8.423 8.423 7.766 0.657 RESID 59 (G): N 108.403 108.403 108.493 -0.090 RESID 59 (G): CA 45.210 45.210 44.671 0.539 RESID 59 (G): H 7.871 7.871 8.331 -0.460 RESID 60 (A): N 123.835 123.835 123.781 0.054 RESID 60 (A): HA 4.294 4.294 3.992 0.302 RESID 60 (A): CA 52.710 52.710 53.437 -0.727 RESID 60 (A): CB 19.353 19.353 18.393 0.960 RESID 60 (A): H 8.207 8.207 8.096 0.111 RESID 61 (A): N 123.032 123.032 123.626 -0.594 RESID 61 (A): HA 4.316 4.316 4.540 -0.224 RESID 61 (A): CA 52.751 52.751 51.875 0.876 RESID 61 (A): CB 19.096 19.096 20.556 -1.460 RESID 61 (A): H 8.331 8.331 7.977 0.354 RESID 62 (S): N 114.625 114.625 120.544 -5.919 RESID 62 (S): HA 4.406 4.406 4.467 -0.061 RESID 62 (S): CA 58.283 58.283 58.603 -0.320 RESID 62 (S): CB 63.858 63.858 61.879 1.979 RESID 62 (S): H 8.158 8.158 8.718 -0.560 RESID 63 (A): N 125.890 125.890 125.516 0.374 RESID 63 (A): HA 4.314 4.314 4.589 -0.275 RESID 63 (A): CA 52.926 52.926 51.757 1.169 RESID 63 (A): CB 19.216 19.216 19.412 -0.196 RESID 63 (A): H 8.294 8.294 7.604 0.690 RESID 64 (G): N 107.980 107.980 110.113 -2.133 RESID 64 (G): CA 45.324 45.324 45.224 0.100 RESID 64 (G): H 8.321 8.321 8.609 -0.288 RESID 65 (A): N 123.524 123.524 126.216 -2.692 RESID 65 (A): HA 4.330 4.330 4.473 -0.143 RESID 65 (A): CA 52.589 52.589 51.671 0.918 RESID 65 (A): CB 19.438 19.438 20.694 -1.256 RESID 65 (A): H 8.088 8.088 8.218 -0.130 RESID 66 (S): N 115.072 115.072 117.750 -2.678 RESID 66 (S): HA 4.442 4.442 4.798 -0.356 RESID 66 (S): CA 58.334 58.334 57.764 0.570 RESID 66 (S): CB 63.804 63.804 63.980 -0.175 RESID 66 (S): H 8.297 8.297 8.430 -0.133 RESID 67 (V): N 121.228 121.228 122.319 -1.091 RESID 67 (V): HA 4.075 4.075 4.272 -0.197 RESID 67 (V): CA 62.417 62.417 62.552 -0.135 RESID 67 (V): CB 32.611 32.611 32.108 0.503 RESID 67 (V): H 8.007 8.007 8.325 -0.318 RESID 68 (F): N 123.068 123.068 120.753 2.315 RESID 68 (F): HA 4.618 4.618 4.931 -0.313 RESID 68 (F): CA 57.981 57.981 57.359 0.622 RESID 68 (F): CB 39.618 39.618 41.080 -1.462 RESID 68 (F): H 8.255 8.255 7.800 0.455 RESID 69 (G): N 110.709 110.709 112.074 -1.365 RESID 69 (G): CA 45.339 45.339 44.972 0.367 RESID 69 (G): H 8.234 8.234 7.688 0.546 RESID 70 (A): N 123.857 123.857 123.790 0.067 RESID 70 (A): HA 4.348 4.348 4.578 -0.230 RESID 70 (A): CA 52.626 52.626 51.359 1.267 RESID 70 (A): CB 19.386 19.386 19.899 -0.513 RESID 70 (A): H 8.140 8.140 7.895 0.245 RESID 71 (S): N 115.019 115.019 117.516 -2.497 RESID 71 (S): HA 4.441 4.441 4.336 0.105 RESID 71 (S): CA 58.592 58.592 57.504 1.088 RESID 71 (S): CB 63.975 63.975 63.078 0.897 RESID 71 (S): H 8.379 8.379 8.639 -0.260 RESID 72 (G): N 110.640 110.640 111.429 -0.789 RESID 72 (G): CA 45.546 45.546 44.878 0.668 RESID 72 (G): H 8.395 8.395 7.414 0.981 RESID 73 (L): N 121.191 121.191 121.585 -0.394 RESID 73 (L): HA 4.319 4.319 3.978 0.341 RESID 73 (L): CA 55.292 55.292 55.248 0.044 RESID 73 (L): CB 42.355 42.355 39.999 2.356 RESID 73 (L): H 8.088 8.088 8.416 -0.328 RESID 74 (D): N 120.099 120.099 119.931 0.168 RESID 74 (D): HA 4.549 4.549 4.729 -0.180 RESID 74 (D): CA 54.451 54.451 54.057 0.394 RESID 74 (D): CB 41.071 41.071 42.255 -1.184 RESID 74 (D): H 8.312 8.312 8.342 -0.030 RESID 75 (N): N 118.544 118.544 121.704 -3.160 RESID 75 (N): HA 4.627 4.627 4.714 -0.087 RESID 75 (N): CA 53.043 53.043 53.196 -0.153 RESID 75 (N): CB 38.723 38.723 38.499 0.224 RESID 75 (N): H 8.254 8.254 8.472 -0.218 RESID 76 (Q): N 121.475 121.475 121.178 0.297 RESID 76 (Q): HA 4.527 4.527 4.794 -0.267 RESID 76 (Q): CA 53.613 53.613 53.487 0.126 RESID 76 (Q): CB 28.697 28.697 30.362 -1.665 RESID 76 (Q): H 8.228 8.228 8.262 -0.034 RESID 77 (P): HA 4.566 4.566 4.488 0.078 RESID 77 (P): CA 61.219 61.219 61.977 -0.758 RESID 77 (P): CB 31.453 31.453 31.326 0.127 RESID 78 (P): HA 4.449 4.449 4.430 0.019 RESID 78 (P): CA 62.743 62.743 63.008 -0.265 RESID 78 (P): CB 32.168 32.168 32.066 0.103 RESID 79 (E): N 127.716 127.716 127.010 0.706 RESID 79 (E): HA 3.843 3.843 3.846 -0.003 RESID 79 (E): CA 59.074 59.074 59.912 -0.838 RESID 79 (E): CB 28.921 28.921 28.870 0.051 RESID 79 (E): H 9.073 9.073 8.950 0.123 RESID 80 (E): N 117.579 117.579 120.308 -2.729 RESID 80 (E): HA 4.120 4.120 4.096 0.024 RESID 80 (E): CA 59.468 59.468 59.206 0.262 RESID 80 (E): CB 28.680 28.680 29.135 -0.455 RESID 80 (E): H 9.604 9.604 8.802 0.802 RESID 81 (I): N 117.488 117.488 119.635 -2.147 RESID 81 (I): HA 4.068 4.068 3.880 0.188 RESID 81 (I): CA 63.261 63.261 64.276 -1.015 RESID 81 (I): CB 37.248 37.248 38.400 -1.152 RESID 81 (I): H 7.172 7.172 7.551 -0.379 RESID 82 (V): N 121.739 121.739 118.721 3.018 RESID 82 (V): HA 3.143 3.143 3.652 -0.509 RESID 82 (V): CA 67.507 67.507 66.609 0.898 RESID 82 (V): CB 31.816 31.816 31.264 0.552 RESID 82 (V): H 7.591 7.591 8.641 -1.050 RESID 83 (A): N 118.311 118.311 123.116 -4.805 RESID 83 (A): HA 4.341 4.341 4.011 0.330 RESID 83 (A): CA 54.186 54.186 55.181 -0.995 RESID 83 (A): CB 18.026 18.026 18.174 -0.148 RESID 83 (A): H 8.260 8.260 7.905 0.355 RESID 84 (I): N 119.780 119.780 119.688 0.092 RESID 84 (I): HA 3.737 3.737 3.597 0.140 RESID 84 (I): CA 65.095 65.095 65.538 -0.443 RESID 84 (I): CB 38.070 38.070 38.002 0.068 RESID 84 (I): H 7.298 7.298 7.709 -0.411 RESID 85 (I): N 119.424 119.424 119.171 0.253 RESID 85 (I): HA 3.884 3.884 3.765 0.119 RESID 85 (I): CA 66.207 66.207 65.924 0.283 RESID 85 (I): CB 38.043 38.043 37.960 0.083 RESID 85 (I): H 7.426 7.426 8.619 -1.193 RESID 86 (T): N 112.538 112.538 114.287 -1.749 RESID 86 (T): HA 4.669 4.669 4.306 0.363 RESID 86 (T): CA 64.995 64.995 65.338 -0.343 RESID 86 (T): CB 68.293 68.293 68.522 -0.229 RESID 86 (T): H 9.097 9.097 8.330 0.767 RESID 87 (S): N 120.681 120.681 116.805 3.876 RESID 87 (S): HA 4.397 4.397 4.352 0.045 RESID 87 (S): CA 61.715 61.715 60.490 1.225 RESID 87 (S): CB 62.804 62.804 63.042 -0.238 RESID 87 (S): H 8.250 8.250 8.183 0.067 RESID 88 (M): N 119.753 119.753 118.528 1.225 RESID 88 (M): HA 4.399 4.399 4.338 0.061 RESID 88 (M): CA 56.596 56.596 55.552 1.044 RESID 88 (M): CB 33.330 33.330 32.720 0.610 RESID 88 (M): H 7.550 7.550 7.706 -0.156 RESID 89 (G): N 105.282 105.282 103.695 1.587 RESID 89 (G): CA 44.767 44.767 44.616 0.151 RESID 89 (G): H 7.866 7.866 7.488 0.378 RESID 90 (F): N 118.182 118.182 119.466 -1.284 RESID 90 (F): HA 4.721 4.721 4.911 -0.190 RESID 90 (F): CA 57.670 57.670 56.819 0.851 RESID 90 (F): CB 39.706 39.706 41.051 -1.345 RESID 90 (F): H 6.675 6.675 7.570 -0.895 RESID 91 (Q): N 118.581 118.581 118.103 0.478 RESID 91 (Q): HA 4.356 4.356 4.644 -0.288 RESID 91 (Q): CA 55.485 55.485 54.409 1.076 RESID 91 (Q): CB 29.969 29.969 31.808 -1.839 RESID 91 (Q): H 8.854 8.854 8.459 0.395 RESID 92 (R): N 124.037 124.037 127.824 -3.787 RESID 92 (R): HA 3.624 3.624 4.108 -0.484 RESID 92 (R): CA 60.847 60.847 60.570 0.277 RESID 92 (R): CB 29.579 29.579 29.938 -0.359 RESID 92 (R): H 9.124 9.124 8.938 0.186 RESID 93 (N): N 115.060 115.060 117.499 -2.439 RESID 93 (N): HA 4.395 4.395 4.477 -0.082 RESID 93 (N): CA 56.562 56.562 56.265 0.297 RESID 93 (N): CB 37.059 37.059 37.742 -0.683 RESID 93 (N): H 9.117 9.117 8.540 0.577 RESID 94 (Q): N 119.980 119.980 118.935 1.045 RESID 94 (Q): HA 3.933 3.933 4.051 -0.118 RESID 94 (Q): CA 58.775 58.775 59.108 -0.333 RESID 94 (Q): CB 29.075 29.075 28.466 0.609 RESID 94 (Q): H 7.033 7.033 8.531 -1.498 RESID 95 (A): N 120.823 120.823 122.840 -2.017 RESID 95 (A): HA 3.761 3.761 4.019 -0.258 RESID 95 (A): CA 55.680 55.680 55.176 0.504 RESID 95 (A): CB 19.601 19.601 18.500 1.101 RESID 95 (A): H 7.996 7.996 8.433 -0.437 RESID 96 (I): N 116.250 116.250 120.203 -3.953 RESID 96 (I): HA 3.420 3.420 3.531 -0.111 RESID 96 (I): CA 65.611 65.611 66.070 -0.459 RESID 96 (I): CB 37.869 37.869 37.918 -0.049 RESID 96 (I): H 8.408 8.408 8.292 0.116 RESID 97 (Q): N 118.601 118.601 119.328 -0.727 RESID 97 (Q): HA 3.734 3.734 3.816 -0.082 RESID 97 (Q): CA 59.011 59.011 59.442 -0.431 RESID 97 (Q): CB 28.425 28.425 28.692 -0.267 RESID 97 (Q): H 7.767 7.767 8.214 -0.447 RESID 98 (A): N 121.375 121.375 122.768 -1.393 RESID 98 (A): HA 2.748 2.748 3.634 -0.886 RESID 98 (A): CA 54.408 54.408 55.091 -0.683 RESID 98 (A): CB 20.084 20.084 18.452 1.632 RESID 98 (A): H 7.905 7.905 7.942 -0.037 RESID 99 (L): N 118.409 118.409 118.808 -0.399 RESID 99 (L): HA 3.717 3.717 4.042 -0.325 RESID 99 (L): CA 57.529 57.529 57.164 0.365 RESID 99 (L): CB 40.714 40.714 41.360 -0.646 RESID 99 (L): H 7.938 7.938 8.287 -0.349 RESID 100 (R): N 119.771 119.771 119.477 0.294 RESID 100 (R): HA 4.107 4.107 3.793 0.314 RESID 100 (R): CA 59.182 59.182 59.453 -0.271 RESID 100 (R): CB 30.021 30.021 29.841 0.180 RESID 100 (R): H 8.248 8.248 8.315 -0.067 RESID 101 (A): N 119.288 119.288 119.309 -0.021 RESID 101 (A): HA 3.983 3.983 3.923 0.060 RESID 101 (A): CA 53.663 53.663 54.118 -0.455 RESID 101 (A): CB 17.946 17.946 17.606 0.340 RESID 101 (A): H 7.324 7.324 7.284 0.040 RESID 102 (T): N 105.233 105.233 109.282 -4.049 RESID 102 (T): HA 4.429 4.429 4.110 0.319 RESID 102 (T): CA 60.535 60.535 62.557 -2.022 RESID 102 (T): CB 71.036 71.036 69.565 1.471 RESID 102 (T): H 7.113 7.113 7.850 -0.737 RESID 103 (N): N 119.293 119.293 120.382 -1.089 RESID 103 (N): HA 4.343 4.343 4.309 0.034 RESID 103 (N): CA 54.462 54.462 54.135 0.327 RESID 103 (N): CB 36.960 36.960 37.235 -0.275 RESID 103 (N): H 7.701 7.701 7.723 -0.022 RESID 104 (N): N 108.274 108.274 111.376 -3.102 RESID 104 (N): HA 3.956 3.956 4.215 -0.259 RESID 104 (N): CA 54.757 54.757 54.866 -0.109 RESID 104 (N): CB 36.151 36.151 37.250 -1.099 RESID 104 (N): H 9.048 9.048 8.760 0.288 RESID 105 (N): N 118.458 118.458 118.385 0.073 RESID 105 (N): HA 4.728 4.728 4.767 -0.039 RESID 105 (N): CA 53.081 53.081 53.264 -0.183 RESID 105 (N): CB 40.405 40.405 38.883 1.522 RESID 105 (N): H 7.061 7.061 7.576 -0.515 RESID 106 (L): N 128.727 128.727 127.596 1.131 RESID 106 (L): HA 3.732 3.732 3.967 -0.235 RESID 106 (L): CA 59.307 59.307 59.510 -0.203 RESID 106 (L): CB 42.071 42.071 42.215 -0.144 RESID 106 (L): H 8.718 8.718 8.335 0.383 RESID 107 (E): N 117.325 117.325 118.300 -0.975 RESID 107 (E): HA 3.890 3.890 3.984 -0.094 RESID 107 (E): CA 60.871 60.871 59.736 1.135 RESID 107 (E): CB 28.881 28.881 28.439 0.442 RESID 107 (E): H 8.390 8.390 8.700 -0.310 RESID 108 (R): N 117.912 117.912 120.466 -2.554 RESID 108 (R): HA 4.265 4.265 4.233 0.032 RESID 108 (R): CA 58.748 58.748 58.625 0.123 RESID 108 (R): CB 30.650 30.650 29.843 0.807 RESID 108 (R): H 8.410 8.410 8.197 0.213 RESID 109 (A): N 127.124 127.124 123.393 3.731 RESID 109 (A): HA 3.900 3.900 4.107 -0.207 RESID 109 (A): CA 55.518 55.518 55.258 0.260 RESID 109 (A): CB 17.772 17.772 18.361 -0.589 RESID 109 (A): H 9.083 9.083 8.160 0.923 RESID 110 (L): N 118.715 118.715 118.928 -0.213 RESID 110 (L): HA 3.777 3.777 3.756 0.021 RESID 110 (L): CA 57.997 57.997 58.066 -0.069 RESID 110 (L): CB 40.963 40.963 41.291 -0.328 RESID 110 (L): H 8.215 8.215 8.157 0.058 RESID 111 (D): N 118.516 118.516 119.980 -1.464 RESID 111 (D): HA 4.484 4.484 4.343 0.141 RESID 111 (D): CA 57.634 57.634 57.951 -0.317 RESID 111 (D): CB 41.026 41.026 41.090 -0.064 RESID 111 (D): H 7.400 7.400 8.339 -0.939 RESID 112 (W): N 122.780 122.780 121.350 1.430 RESID 112 (W): HA 4.097 4.097 4.297 -0.200 RESID 112 (W): CA 62.365 62.365 60.693 1.672 RESID 112 (W): CB 29.490 29.490 29.723 -0.233 RESID 112 (W): H 8.525 8.525 8.199 0.326 RESID 113 (I): N 122.469 122.469 117.806 4.663 RESID 113 (I): HA 3.575 3.575 3.614 -0.039 RESID 113 (I): CA 66.239 66.239 64.757 1.482 RESID 113 (I): CB 37.688 37.688 37.475 0.213 RESID 113 (I): H 8.618 8.618 8.495 0.123 RESID 114 (F): N 118.665 118.665 119.849 -1.184 RESID 114 (F): HA 4.386 4.386 4.243 0.143 RESID 114 (F): CA 60.111 60.111 60.116 -0.005 RESID 114 (F): CB 38.344 38.344 39.083 -0.739 RESID 114 (F): H 8.109 8.109 8.662 -0.553 RESID 115 (S): N 111.172 111.172 112.181 -1.009 RESID 115 (S): HA 4.333 4.333 4.095 0.238 RESID 115 (S): CA 58.593 58.593 59.396 -0.803 RESID 115 (S): CB 64.067 64.067 62.989 1.078 RESID 115 (S): H 7.723 7.723 7.505 0.218 RESID 116 (H): N 119.686 119.686 120.234 -0.548 RESID 116 (H): HA 4.749 4.749 5.191 -0.442 RESID 116 (H): CA 54.476 54.476 52.965 1.511 RESID 116 (H): CB 27.310 27.310 29.006 -1.696 RESID 116 (H): H 7.407 7.407 7.669 -0.262 RESID 117 (P): HA 4.465 4.465 3.935 0.530 RESID 117 (P): CA 64.170 64.170 65.090 -0.920 RESID 117 (P): CB 31.939 31.939 31.988 -0.049 RESID 118 (E): N 119.986 119.986 113.564 6.422 RESID 118 (E): HA 4.338 4.338 4.373 -0.035 RESID 118 (E): CA 56.440 56.440 56.918 -0.478 RESID 118 (E): CB 29.469 29.469 29.993 -0.524 RESID 118 (E): H 8.667 8.667 8.189 0.478 RESID 119 (F): N 121.581 121.581 121.578 0.003 RESID 119 (F): HA 4.632 4.632 4.717 -0.085 RESID 119 (F): CA 57.981 57.981 58.037 -0.056 RESID 119 (F): CB 39.805 39.805 39.455 0.350 RESID 119 (F): H 8.054 8.054 7.924 0.130 RESID 120 (E): N 123.882 123.882 117.611 6.271 RESID 120 (E): HA 4.273 4.273 3.896 0.377 RESID 120 (E): CA 56.127 56.127 57.455 -1.328 RESID 120 (E): CB 30.789 30.789 28.659 2.130 RESID 120 (E): H 8.264 8.264 8.324 -0.060 RESID 121 (E): N 122.504 122.504 120.952 1.552 RESID 121 (E): HA 4.213 4.213 4.400 -0.187 RESID 121 (E): CA 56.634 56.634 55.930 0.704 RESID 121 (E): CB 30.580 30.580 29.533 1.047 RESID 121 (E): H 8.398 8.398 8.446 -0.048 RESID 122 (D): N 121.820 121.820 123.283 -1.463 RESID 122 (D): HA 4.627 4.627 4.724 -0.097 RESID 122 (D): CA 54.443 54.443 53.955 0.488 RESID 122 (D): CB 41.237 41.237 42.493 -1.256 RESID 122 (D): H 8.478 8.478 8.468 0.010 RESID 123 (S): N 116.397 116.397 119.045 -2.648 RESID 123 (S): HA 4.392 4.392 4.051 0.341 RESID 123 (S): CA 58.605 58.605 58.467 0.138 RESID 123 (S): CB 64.064 64.064 63.345 0.719 RESID 123 (S): H 8.236 8.236 8.426 -0.190 RESID 124 (D): N 122.070 122.070 128.007 -5.937 RESID 124 (D): HA 4.599 4.599 4.617 -0.018 RESID 124 (D): CA 54.501 54.501 53.442 1.059 RESID 124 (D): CB 41.106 41.106 41.062 0.044 RESID 124 (D): H 8.378 8.378 8.342 0.036 RESID 125 (F): N 120.274 120.274 125.099 -4.825 RESID 125 (F): HA 4.623 4.623 4.538 0.085 RESID 125 (F): CA 57.913 57.913 57.884 0.029 RESID 125 (F): CB 39.601 39.601 38.086 1.515 RESID 125 (F): H 8.049 8.049 8.333 -0.284 N HA C CA CB H RESID 3 (D): -4.378 -0.084 ----- -0.083 1.361 -0.417 RESID 4 (E): 5.619 -0.049 ----- 0.294 0.025 1.080 RESID 5 (S): -0.117 0.066 ----- 0.659 -0.422 0.195 RESID 6 (S): 1.634 0.192 ----- -0.436 0.336 -0.141 RESID 7 (V): -1.535 -0.619 ----- 2.089 -0.032 -0.499 RESID 8 (M): -2.479 0.337 ----- -2.054 -0.761 0.358 RESID 9 (Q): 0.861 0.051 ----- 0.798 0.634 -0.303 RESID 10 (L): -0.575 0.335 ----- 0.241 1.387 -0.398 RESID 11 (A): 3.002 0.004 ----- 0.571 -0.739 0.398 RESID 12 (E): 1.979 0.047 ----- 0.109 0.118 -0.164 RESID 13 (M): 3.671 -0.485 ----- 1.206 -0.550 0.272 RESID 14 (G): -1.977 ----- ----- -0.574 ----- 0.241 RESID 15 (F): 0.644 -0.045 ----- 1.372 -1.768 -1.155 RESID 16 (P): ----- 0.051 ----- 0.198 1.732 ----- RESID 17 (L): 1.293 -0.482 ----- 5.824 3.240 0.818 RESID 18 (E): -10.569 0.127 ----- -0.560 -0.790 0.684 RESID 19 (A): -2.469 -0.111 ----- -0.508 -0.033 -1.188 RESID 20 (C): -1.275 -0.347 ----- 2.222 1.498 -0.710 RESID 21 (R): -3.399 -0.213 ----- 0.212 0.162 0.260 RESID 22 (K): -1.258 -0.664 ----- 0.946 -0.155 -1.055 RESID 23 (A): -2.284 -1.016 ----- -0.155 1.768 -0.069 RESID 24 (V): -2.419 -0.081 ----- -1.302 0.263 -1.423 RESID 25 (Y): -0.555 -0.514 ----- 1.507 -0.033 0.266 RESID 26 (F): -2.593 0.140 ----- -0.271 -1.433 0.950 RESID 27 (T): -4.942 0.706 ----- -2.282 -0.285 -1.154 RESID 28 (G): -2.149 ----- ----- 2.136 ----- -0.043 RESID 29 (N): 2.599 0.028 ----- -0.690 0.867 -0.078 RESID 30 (M): 1.990 0.442 ----- -2.922 -0.567 1.407 RESID 31 (G): 6.118 ----- ----- -0.299 ----- 0.852 RESID 32 (A): -0.957 -0.165 ----- 0.590 -0.144 0.275 RESID 33 (E): 0.610 -0.022 ----- 1.741 -0.266 -0.065 RESID 34 (V): -2.453 0.221 ----- -0.699 0.448 0.260 RESID 35 (A): 1.096 -0.002 ----- -0.127 1.516 -0.793 RESID 36 (F): 0.683 -0.040 ----- -0.802 -0.281 0.171 RESID 37 (N): -2.670 -0.058 ----- -0.312 -0.404 -0.993 RESID 38 (W): -1.009 -0.234 ----- 1.458 0.869 -0.356 RESID 39 (I): 1.650 -0.162 ----- 2.022 -1.440 -0.145 RESID 40 (I): -2.208 -0.049 ----- -0.995 -0.483 -0.062 RESID 41 (V): -2.038 0.057 ----- -1.251 0.944 -0.465 RESID 42 (H): -1.022 -0.346 ----- 0.542 -0.886 -0.638 RESID 43 (M): -0.760 -2.049 ----- 0.037 0.222 -0.214 RESID 44 (E): 0.744 0.205 ----- 0.226 0.220 0.414 RESID 45 (E): 0.224 -0.011 ----- 1.187 -1.121 0.440 RESID 46 (P): ----- 0.136 ----- -0.137 -0.165 ----- RESID 47 (D): -1.087 -0.017 ----- 0.394 -0.730 0.104 RESID 48 (F): 4.581 0.227 ----- 2.192 1.731 0.022 RESID 49 (A): -3.124 -0.318 ----- 1.257 0.368 1.683 RESID 50 (E): -4.672 0.217 ----- 0.201 -0.186 -0.940 RESID 51 (P): ----- -0.068 ----- -0.189 2.355 ----- RESID 52 (L): 0.717 -0.407 ----- 0.419 -0.364 0.379 RESID 53 (T): 3.951 0.225 ----- -0.711 1.516 0.084 RESID 54 (M): 2.502 -0.076 ----- -0.959 -0.475 0.062 RESID 55 (P): ----- 0.018 ----- 0.482 -0.235 ----- RESID 56 (G): 1.088 ----- ----- 0.336 ----- 0.413 RESID 57 (Y): -1.507 0.249 ----- -0.239 0.433 0.455 RESID 58 (G): -2.512 ----- ----- 0.091 ----- 0.657 RESID 59 (G): -0.090 ----- ----- 0.539 ----- -0.460 RESID 60 (A): 0.054 0.302 ----- -0.727 0.960 0.111 RESID 61 (A): -0.594 -0.224 ----- 0.876 -1.460 0.354 RESID 62 (S): -5.919 -0.061 ----- -0.320 1.979 -0.560 RESID 63 (A): 0.374 -0.275 ----- 1.169 -0.196 0.690 RESID 64 (G): -2.133 ----- ----- 0.100 ----- -0.288 RESID 65 (A): -2.692 -0.143 ----- 0.918 -1.256 -0.130 RESID 66 (S): -2.678 -0.356 ----- 0.570 -0.175 -0.133 RESID 67 (V): -1.091 -0.197 ----- -0.135 0.503 -0.318 RESID 68 (F): 2.315 -0.313 ----- 0.622 -1.462 0.455 RESID 69 (G): -1.365 ----- ----- 0.367 ----- 0.546 RESID 70 (A): 0.067 -0.230 ----- 1.267 -0.513 0.245 RESID 71 (S): -2.497 0.105 ----- 1.088 0.897 -0.260 RESID 72 (G): -0.789 ----- ----- 0.668 ----- 0.981 RESID 73 (L): -0.394 0.341 ----- 0.044 2.356 -0.328 RESID 74 (D): 0.168 -0.180 ----- 0.394 -1.184 -0.030 RESID 75 (N): -3.160 -0.087 ----- -0.153 0.224 -0.218 RESID 76 (Q): 0.297 -0.267 ----- 0.126 -1.665 -0.034 RESID 77 (P): ----- 0.078 ----- -0.758 0.127 ----- RESID 78 (P): ----- 0.019 ----- -0.265 0.103 ----- RESID 79 (E): 0.706 -0.003 ----- -0.838 0.051 0.123 RESID 80 (E): -2.729 0.024 ----- 0.262 -0.455 0.802 RESID 81 (I): -2.147 0.188 ----- -1.015 -1.152 -0.379 RESID 82 (V): 3.018 -0.509 ----- 0.898 0.552 -1.050 RESID 83 (A): -4.805 0.330 ----- -0.995 -0.148 0.355 RESID 84 (I): 0.092 0.140 ----- -0.443 0.068 -0.411 RESID 85 (I): 0.253 0.119 ----- 0.283 0.083 -1.193 RESID 86 (T): -1.749 0.363 ----- -0.343 -0.229 0.767 RESID 87 (S): 3.876 0.045 ----- 1.225 -0.238 0.067 RESID 88 (M): 1.225 0.061 ----- 1.044 0.610 -0.156 RESID 89 (G): 1.587 ----- ----- 0.151 ----- 0.378 RESID 90 (F): -1.284 -0.190 ----- 0.851 -1.345 -0.895 RESID 91 (Q): 0.478 -0.288 ----- 1.076 -1.839 0.395 RESID 92 (R): -3.787 -0.484 ----- 0.277 -0.359 0.186 RESID 93 (N): -2.439 -0.082 ----- 0.297 -0.683 0.577 RESID 94 (Q): 1.045 -0.118 ----- -0.333 0.609 -1.498 RESID 95 (A): -2.017 -0.258 ----- 0.504 1.101 -0.437 RESID 96 (I): -3.953 -0.111 ----- -0.459 -0.049 0.116 RESID 97 (Q): -0.727 -0.082 ----- -0.431 -0.267 -0.447 RESID 98 (A): -1.393 -0.886 ----- -0.683 1.632 -0.037 RESID 99 (L): -0.399 -0.325 ----- 0.365 -0.646 -0.349 RESID 100 (R): 0.294 0.314 ----- -0.271 0.180 -0.067 RESID 101 (A): -0.021 0.060 ----- -0.455 0.340 0.040 RESID 102 (T): -4.049 0.319 ----- -2.022 1.471 -0.737 RESID 103 (N): -1.089 0.034 ----- 0.327 -0.275 -0.022 RESID 104 (N): -3.102 -0.259 ----- -0.109 -1.099 0.288 RESID 105 (N): 0.073 -0.039 ----- -0.183 1.522 -0.515 RESID 106 (L): 1.131 -0.235 ----- -0.203 -0.144 0.383 RESID 107 (E): -0.975 -0.094 ----- 1.135 0.442 -0.310 RESID 108 (R): -2.554 0.032 ----- 0.123 0.807 0.213 RESID 109 (A): 3.731 -0.207 ----- 0.260 -0.589 0.923 RESID 110 (L): -0.213 0.021 ----- -0.069 -0.328 0.058 RESID 111 (D): -1.464 0.141 ----- -0.317 -0.064 -0.939 RESID 112 (W): 1.430 -0.200 ----- 1.672 -0.233 0.326 RESID 113 (I): 4.663 -0.039 ----- 1.482 0.213 0.123 RESID 114 (F): -1.184 0.143 ----- -0.005 -0.739 -0.553 RESID 115 (S): -1.009 0.238 ----- -0.803 1.078 0.218 RESID 116 (H): -0.548 -0.442 ----- 1.511 -1.696 -0.262 RESID 117 (P): ----- 0.530 ----- -0.920 -0.049 ----- RESID 118 (E): 6.422 -0.035 ----- -0.478 -0.524 0.478 RESID 119 (F): 0.003 -0.085 ----- -0.056 0.350 0.130 RESID 120 (E): 6.271 0.377 ----- -1.328 2.130 -0.060 RESID 121 (E): 1.552 -0.187 ----- 0.704 1.047 -0.048 RESID 122 (D): -1.463 -0.097 ----- 0.488 -1.256 0.010 RESID 123 (S): -2.648 0.341 ----- 0.138 0.719 -0.190 RESID 124 (D): -5.937 -0.018 ----- 1.059 0.044 0.036 RESID 125 (F): -4.825 0.085 ----- 0.029 1.515 -0.284 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 117 Average Difference: 0.592 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 129 Average Difference: 0.042 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 124 Average Difference: -0.188 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 114 Average Difference: -0.119 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 117 Average Difference: 0.036 +/- 0.575 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 121.502 -4.236 RESID 2 (I): HA 3.919 3.919 4.230 -0.311 RESID 2 (I): CA 60.653 60.653 60.608 0.045 RESID 2 (I): CB 41.029 41.029 40.286 0.743 RESID 2 (I): H 7.746 7.746 7.772 -0.026 RESID 3 (D): N 125.895 125.895 129.172 -3.277 RESID 3 (D): HA 4.606 4.606 4.572 0.034 RESID 3 (D): CA 54.349 54.349 55.230 -0.881 RESID 3 (D): CB 41.214 41.214 40.048 1.166 RESID 3 (D): H 8.328 8.328 8.916 -0.588 RESID 4 (E): N 128.620 128.620 123.614 5.006 RESID 4 (E): HA 3.948 3.948 4.105 -0.157 RESID 4 (E): CA 58.981 58.981 58.783 0.198 RESID 4 (E): CB 29.631 29.631 29.464 0.167 RESID 4 (E): H 8.991 8.991 8.156 0.835 RESID 5 (S): N 115.342 115.342 115.856 -0.514 RESID 5 (S): HA 4.254 4.254 4.033 0.221 RESID 5 (S): CA 61.961 61.961 61.638 0.323 RESID 5 (S): CB 62.222 62.222 62.824 -0.602 RESID 5 (S): H 8.634 8.634 8.621 0.013 RESID 6 (S): N 119.418 119.418 118.040 1.378 RESID 6 (S): HA 4.354 4.354 4.204 0.150 RESID 6 (S): CA 61.729 61.729 61.852 -0.124 RESID 6 (S): CB 63.366 63.366 63.149 0.217 RESID 6 (S): H 7.670 7.670 7.840 -0.170 RESID 7 (V): N 120.774 120.774 122.856 -2.082 RESID 7 (V): HA 3.234 3.234 3.874 -0.640 RESID 7 (V): CA 67.151 67.151 65.105 2.046 RESID 7 (V): CB 31.792 31.792 31.885 -0.093 RESID 7 (V): H 7.286 7.286 7.541 -0.255 RESID 8 (M): N 116.159 116.159 118.254 -2.095 RESID 8 (M): HA 4.356 4.356 4.087 0.269 RESID 8 (M): CA 57.482 57.482 57.663 -0.181 RESID 8 (M): CB 31.341 31.341 31.093 0.248 RESID 8 (M): H 8.244 8.244 8.456 -0.212 RESID 9 (Q): N 119.708 119.708 118.943 0.765 RESID 9 (Q): HA 4.101 4.101 4.064 0.037 RESID 9 (Q): CA 59.331 59.331 58.599 0.732 RESID 9 (Q): CB 28.880 28.880 28.412 0.468 RESID 9 (Q): H 7.855 7.855 7.803 0.052 RESID 10 (L): N 118.986 118.986 117.866 1.120 RESID 10 (L): HA 4.463 4.463 4.290 0.173 RESID 10 (L): CA 57.438 57.438 57.233 0.206 RESID 10 (L): CB 42.943 42.943 41.858 1.085 RESID 10 (L): H 7.432 7.432 7.661 -0.229 RESID 11 (A): N 125.146 125.146 123.470 1.676 RESID 11 (A): HA 4.411 4.411 4.638 -0.227 RESID 11 (A): CA 55.259 55.259 54.617 0.642 RESID 11 (A): CB 17.734 17.734 18.557 -0.823 RESID 11 (A): H 8.797 8.797 8.571 0.226 RESID 12 (E): N 119.871 119.871 116.384 3.487 RESID 12 (E): HA 4.117 4.117 4.131 -0.014 RESID 12 (E): CA 58.473 58.473 57.656 0.817 RESID 12 (E): CB 29.531 29.531 29.431 0.100 RESID 12 (E): H 8.178 8.178 8.218 -0.040 RESID 13 (M): N 116.292 116.292 115.999 0.293 RESID 13 (M): HA 4.296 4.296 4.325 -0.029 RESID 13 (M): CA 56.797 56.797 57.004 -0.207 RESID 13 (M): CB 33.221 33.221 33.775 -0.554 RESID 13 (M): H 7.619 7.619 7.506 0.113 RESID 14 (G): N 104.580 104.580 106.379 -1.799 RESID 14 (G): CA 44.860 44.860 44.696 0.164 RESID 14 (G): H 7.873 7.873 7.800 0.073 RESID 15 (F): N 118.802 118.802 119.610 -0.808 RESID 15 (F): HA 5.017 5.017 4.821 0.196 RESID 15 (F): CA 56.352 56.352 57.383 -1.030 RESID 15 (F): CB 39.395 39.395 42.382 -2.986 RESID 15 (F): H 6.623 6.623 8.007 -1.384 RESID 16 (P): HA 4.530 4.530 4.422 0.108 RESID 16 (P): CA 63.064 63.064 62.693 0.371 RESID 16 (P): CB 32.293 32.293 30.475 1.818 RESID 17 (L): N 128.389 128.389 127.337 1.052 RESID 17 (L): HA 3.945 3.945 4.390 -0.445 RESID 17 (L): CA 59.601 59.601 53.646 5.955 RESID 17 (L): CB 42.248 42.248 39.077 3.171 RESID 17 (L): H 9.041 9.041 8.086 0.955 RESID 18 (E): N 114.837 114.837 123.405 -8.568 RESID 18 (E): HA 4.067 4.067 3.941 0.126 RESID 18 (E): CA 59.139 59.139 59.516 -0.376 RESID 18 (E): CB 28.874 28.874 28.985 -0.111 RESID 18 (E): H 9.267 9.267 8.209 1.058 RESID 19 (A): N 119.137 119.137 121.796 -2.659 RESID 19 (A): HA 3.918 3.918 4.120 -0.202 RESID 19 (A): CA 54.872 54.872 55.037 -0.165 RESID 19 (A): CB 17.972 17.972 18.219 -0.247 RESID 19 (A): H 6.838 6.838 8.337 -1.499 RESID 20 (C): N 116.877 116.877 117.425 -0.548 RESID 20 (C): HA 3.891 3.891 4.245 -0.354 RESID 20 (C): CA 63.356 63.356 62.313 1.043 RESID 20 (C): CB 28.018 28.018 27.745 0.273 RESID 20 (C): H 7.610 7.610 8.320 -0.710 RESID 21 (R): N 117.434 117.434 120.599 -3.165 RESID 21 (R): HA 3.696 3.696 3.888 -0.192 RESID 21 (R): CA 60.192 60.192 59.347 0.845 RESID 21 (R): CB 30.175 30.175 29.819 0.356 RESID 21 (R): H 7.965 7.965 7.657 0.308 RESID 22 (K): N 117.667 117.667 118.675 -1.008 RESID 22 (K): HA 3.412 3.412 3.743 -0.331 RESID 22 (K): CA 60.181 60.181 59.022 1.159 RESID 22 (K): CB 32.085 32.085 32.104 -0.019 RESID 22 (K): H 7.392 7.392 7.990 -0.598 RESID 23 (A): N 120.670 120.670 123.055 -2.385 RESID 23 (A): HA 3.015 3.015 4.277 -1.262 RESID 23 (A): CA 54.845 54.845 55.218 -0.373 RESID 23 (A): CB 19.900 19.900 18.247 1.653 RESID 23 (A): H 8.043 8.043 8.153 -0.110 RESID 24 (V): N 117.629 117.629 119.215 -1.586 RESID 24 (V): HA 3.510 3.510 3.578 -0.068 RESID 24 (V): CA 65.665 65.665 66.633 -0.968 RESID 24 (V): CB 32.009 32.009 31.687 0.322 RESID 24 (V): H 7.381 7.381 8.733 -1.352 RESID 25 (Y): N 120.392 120.392 121.185 -0.793 RESID 25 (Y): HA 3.860 3.860 4.028 -0.168 RESID 25 (Y): CA 62.098 62.098 61.285 0.813 RESID 25 (Y): CB 38.735 38.735 38.331 0.404 RESID 25 (Y): H 8.029 8.029 7.516 0.513 RESID 26 (F): N 116.460 116.460 116.436 0.024 RESID 26 (F): HA 4.181 4.181 4.082 0.099 RESID 26 (F): CA 60.345 60.345 59.842 0.503 RESID 26 (F): CB 37.917 37.917 38.605 -0.688 RESID 26 (F): H 9.102 9.102 8.240 0.862 RESID 27 (T): N 106.212 106.212 108.555 -2.343 RESID 27 (T): HA 4.477 4.477 3.824 0.653 RESID 27 (T): CA 61.195 61.195 62.925 -1.730 RESID 27 (T): CB 69.061 69.061 68.726 0.335 RESID 27 (T): H 7.050 7.050 8.054 -1.004 RESID 28 (G): N 107.275 107.275 109.812 -2.537 RESID 28 (G): CA 46.575 46.575 44.978 1.597 RESID 28 (G): H 7.278 7.278 7.292 -0.014 RESID 29 (N): N 118.189 118.189 116.312 1.877 RESID 29 (N): HA 4.342 4.342 4.305 0.037 RESID 29 (N): CA 53.614 53.614 53.792 -0.179 RESID 29 (N): CB 37.302 37.302 37.434 -0.132 RESID 29 (N): H 8.704 8.704 8.453 0.251 RESID 30 (M): N 119.241 119.241 118.069 1.172 RESID 30 (M): HA 4.791 4.791 4.515 0.276 RESID 30 (M): CA 53.943 53.943 53.711 0.232 RESID 30 (M): CB 33.263 33.263 31.550 1.713 RESID 30 (M): H 8.921 8.921 7.779 1.142 RESID 31 (G): N 109.623 109.623 106.493 3.130 RESID 31 (G): CA 44.151 44.151 44.343 -0.192 RESID 31 (G): H 8.349 8.349 7.251 1.098 RESID 32 (A): N 121.096 121.096 123.040 -1.944 RESID 32 (A): HA 3.980 3.980 4.052 -0.072 RESID 32 (A): CA 55.192 55.192 54.964 0.228 RESID 32 (A): CB 19.058 19.058 19.048 0.010 RESID 32 (A): H 8.899 8.899 8.601 0.298 RESID 33 (E): N 119.428 119.428 118.529 0.899 RESID 33 (E): HA 4.095 4.095 4.092 0.003 RESID 33 (E): CA 60.864 60.864 59.371 1.493 RESID 33 (E): CB 28.661 28.661 28.624 0.037 RESID 33 (E): H 8.705 8.705 8.766 -0.061 RESID 34 (V): N 117.216 117.216 119.718 -2.502 RESID 34 (V): HA 4.062 4.062 3.938 0.124 RESID 34 (V): CA 65.178 65.178 65.835 -0.657 RESID 34 (V): CB 31.684 31.684 31.406 0.278 RESID 34 (V): H 8.178 8.178 7.511 0.667 RESID 35 (A): N 123.635 123.635 122.900 0.735 RESID 35 (A): HA 4.289 4.289 4.218 0.071 RESID 35 (A): CA 54.787 54.787 54.942 -0.155 RESID 35 (A): CB 19.794 19.794 18.412 1.382 RESID 35 (A): H 7.178 7.178 7.890 -0.712 RESID 36 (F): N 120.976 120.976 120.144 0.832 RESID 36 (F): HA 4.079 4.079 4.122 -0.043 RESID 36 (F): CA 61.339 61.339 61.849 -0.510 RESID 36 (F): CB 38.952 38.952 39.378 -0.426 RESID 36 (F): H 8.832 8.832 9.051 -0.219 RESID 37 (N): N 114.823 114.823 117.932 -3.109 RESID 37 (N): HA 4.318 4.318 4.348 -0.030 RESID 37 (N): CA 56.379 56.379 56.625 -0.246 RESID 37 (N): CB 38.288 38.288 38.835 -0.547 RESID 37 (N): H 7.591 7.591 8.071 -0.480 RESID 38 (W): N 119.984 119.984 121.661 -1.677 RESID 38 (W): HA 4.191 4.191 4.512 -0.321 RESID 38 (W): CA 62.279 62.279 60.587 1.692 RESID 38 (W): CB 30.545 30.545 29.754 0.791 RESID 38 (W): H 7.630 7.630 8.497 -0.867 RESID 39 (I): N 121.183 121.183 121.148 0.035 RESID 39 (I): HA 3.647 3.647 3.959 -0.312 RESID 39 (I): CA 65.651 65.651 62.979 2.672 RESID 39 (I): CB 36.375 36.375 38.238 -1.863 RESID 39 (I): H 8.017 8.017 8.127 -0.110 RESID 40 (I): N 115.084 115.084 117.171 -2.087 RESID 40 (I): HA 3.665 3.665 3.737 -0.072 RESID 40 (I): CA 63.224 63.224 64.118 -0.894 RESID 40 (I): CB 36.681 36.681 37.388 -0.707 RESID 40 (I): H 7.474 7.474 7.550 -0.076 RESID 41 (V): N 116.045 116.045 119.586 -3.541 RESID 41 (V): HA 3.661 3.661 3.659 0.002 RESID 41 (V): CA 64.452 64.452 65.125 -0.673 RESID 41 (V): CB 32.156 32.156 31.105 1.051 RESID 41 (V): H 7.054 7.054 7.700 -0.646 RESID 42 (H): N 115.595 115.595 118.402 -2.807 RESID 42 (H): HA 4.098 4.098 4.455 -0.357 RESID 42 (H): CA 57.365 57.365 57.952 -0.587 RESID 42 (H): CB 28.251 28.251 29.117 -0.866 RESID 42 (H): H 7.353 7.353 7.646 -0.293 RESID 43 (M): N 117.495 117.495 118.455 -0.960 RESID 43 (M): HA 2.064 2.064 3.770 -1.706 RESID 43 (M): CA 57.980 57.980 57.178 0.802 RESID 43 (M): CB 32.258 32.258 31.446 0.812 RESID 43 (M): H 7.373 7.373 7.361 0.013 RESID 44 (E): N 116.844 116.844 116.642 0.202 RESID 44 (E): HA 4.346 4.346 4.249 0.097 RESID 44 (E): CA 55.838 55.838 55.345 0.493 RESID 44 (E): CB 29.351 29.351 29.438 -0.087 RESID 44 (E): H 8.102 8.102 7.652 0.450 RESID 45 (E): N 121.925 121.925 121.452 0.473 RESID 45 (E): HA 4.426 4.426 4.536 -0.110 RESID 45 (E): CA 55.141 55.141 53.332 1.809 RESID 45 (E): CB 28.513 28.513 30.096 -1.583 RESID 45 (E): H 7.853 7.853 7.369 0.484 RESID 46 (P): HA 4.440 4.440 4.416 0.024 RESID 46 (P): CA 65.070 65.070 65.084 -0.014 RESID 46 (P): CB 31.850 31.850 32.185 -0.335 RESID 47 (D): N 115.051 115.051 116.784 -1.733 RESID 47 (D): HA 4.686 4.686 4.795 -0.109 RESID 47 (D): CA 52.841 52.841 52.769 0.072 RESID 47 (D): CB 39.711 39.711 40.602 -0.891 RESID 47 (D): H 8.437 8.437 8.510 -0.073 RESID 48 (F): N 122.693 122.693 117.924 4.769 RESID 48 (F): HA 4.522 4.522 4.448 0.074 RESID 48 (F): CA 60.887 60.887 57.972 2.915 RESID 48 (F): CB 40.495 40.495 39.039 1.456 RESID 48 (F): H 7.695 7.695 7.902 -0.207 RESID 49 (A): N 117.185 117.185 120.045 -2.860 RESID 49 (A): HA 4.099 4.099 4.234 -0.135 RESID 49 (A): CA 51.211 51.211 51.059 0.152 RESID 49 (A): CB 19.067 19.067 19.546 -0.479 RESID 49 (A): H 8.643 8.643 7.170 1.473 RESID 50 (E): N 119.707 119.707 124.369 -4.662 RESID 50 (E): HA 4.412 4.412 4.267 0.145 RESID 50 (E): CA 54.755 54.755 54.696 0.059 RESID 50 (E): CB 29.274 29.274 29.584 -0.310 RESID 50 (E): H 7.412 7.412 8.411 -0.999 RESID 51 (P): HA 4.315 4.315 4.043 0.273 RESID 51 (P): CA 62.863 62.863 62.381 0.482 RESID 51 (P): CB 32.408 32.408 30.471 1.937 RESID 52 (L): N 123.507 123.507 122.211 1.296 RESID 52 (L): HA 4.210 4.210 4.215 -0.005 RESID 52 (L): CA 55.217 55.217 55.238 -0.021 RESID 52 (L): CB 42.918 42.918 41.436 1.482 RESID 52 (L): H 8.475 8.475 7.598 0.877 RESID 53 (T): N 119.005 119.005 120.263 -1.258 RESID 53 (T): HA 4.292 4.292 3.990 0.302 RESID 53 (T): CA 61.478 61.478 63.228 -1.750 RESID 53 (T): CB 69.752 69.752 67.269 2.483 RESID 53 (T): H 8.371 8.371 8.356 0.015 RESID 54 (M): N 124.439 124.439 120.471 3.968 RESID 54 (M): HA 4.651 4.651 4.655 -0.004 RESID 54 (M): CA 53.235 53.235 53.184 0.050 RESID 54 (M): CB 32.605 32.605 32.282 0.323 RESID 54 (M): H 8.264 8.264 7.769 0.495 RESID 55 (P): HA 4.368 4.368 4.546 -0.178 RESID 55 (P): CA 63.668 63.668 62.347 1.321 RESID 55 (P): CB 32.038 32.038 32.741 -0.703 RESID 56 (G): N 109.663 109.663 106.630 3.033 RESID 56 (G): CA 45.314 45.314 45.325 -0.012 RESID 56 (G): H 8.461 8.461 8.206 0.255 RESID 57 (Y): N 120.317 120.317 125.861 -5.544 RESID 57 (Y): HA 4.528 4.528 4.808 -0.280 RESID 57 (Y): CA 58.132 58.132 57.530 0.602 RESID 57 (Y): CB 38.958 38.958 39.837 -0.879 RESID 57 (Y): H 8.033 8.033 8.212 -0.179 RESID 58 (G): N 111.694 111.694 113.771 -2.077 RESID 58 (G): CA 45.489 45.489 45.099 0.390 RESID 58 (G): H 8.423 8.423 7.784 0.639 RESID 59 (G): N 108.403 108.403 107.106 1.297 RESID 59 (G): CA 45.210 45.210 46.037 -0.827 RESID 59 (G): H 7.871 7.871 8.874 -1.003 RESID 60 (A): N 123.835 123.835 122.335 1.500 RESID 60 (A): HA 4.294 4.294 4.636 -0.342 RESID 60 (A): CA 52.710 52.710 51.529 1.181 RESID 60 (A): CB 19.353 19.353 20.411 -1.058 RESID 60 (A): H 8.207 8.207 7.524 0.683 RESID 61 (A): N 123.032 123.032 122.133 0.899 RESID 61 (A): HA 4.316 4.316 4.807 -0.491 RESID 61 (A): CA 52.751 52.751 51.356 1.395 RESID 61 (A): CB 19.096 19.096 19.859 -0.763 RESID 61 (A): H 8.331 8.331 8.197 0.134 RESID 62 (S): N 114.625 114.625 115.988 -1.363 RESID 62 (S): HA 4.406 4.406 4.580 -0.174 RESID 62 (S): CA 58.283 58.283 57.366 0.917 RESID 62 (S): CB 63.858 63.858 63.221 0.637 RESID 62 (S): H 8.158 8.158 8.421 -0.263 RESID 63 (A): N 125.890 125.890 127.945 -2.055 RESID 63 (A): HA 4.314 4.314 4.662 -0.348 RESID 63 (A): CA 52.926 52.926 51.978 0.948 RESID 63 (A): CB 19.216 19.216 19.725 -0.509 RESID 63 (A): H 8.294 8.294 8.550 -0.256 RESID 64 (G): N 107.980 107.980 109.139 -1.159 RESID 64 (G): CA 45.324 45.324 45.366 -0.042 RESID 64 (G): H 8.321 8.321 8.817 -0.496 RESID 65 (A): N 123.524 123.524 122.283 1.241 RESID 65 (A): HA 4.330 4.330 4.169 0.161 RESID 65 (A): CA 52.589 52.589 52.114 0.475 RESID 65 (A): CB 19.438 19.438 18.046 1.392 RESID 65 (A): H 8.088 8.088 8.177 -0.089 RESID 66 (S): N 115.072 115.072 116.207 -1.135 RESID 66 (S): HA 4.442 4.442 4.343 0.099 RESID 66 (S): CA 58.334 58.334 59.156 -0.822 RESID 66 (S): CB 63.804 63.804 63.617 0.187 RESID 66 (S): H 8.297 8.297 8.513 -0.216 RESID 67 (V): N 121.228 121.228 119.083 2.145 RESID 67 (V): HA 4.075 4.075 4.440 -0.365 RESID 67 (V): CA 62.417 62.417 61.759 0.658 RESID 67 (V): CB 32.611 32.611 32.529 0.082 RESID 67 (V): H 8.007 8.007 7.587 0.420 RESID 68 (F): N 123.068 123.068 122.677 0.391 RESID 68 (F): HA 4.618 4.618 4.787 -0.169 RESID 68 (F): CA 57.981 57.981 57.483 0.498 RESID 68 (F): CB 39.618 39.618 41.757 -2.139 RESID 68 (F): H 8.255 8.255 8.446 -0.191 RESID 69 (G): N 110.709 110.709 112.060 -1.351 RESID 69 (G): CA 45.339 45.339 44.426 0.913 RESID 69 (G): H 8.234 8.234 7.753 0.481 RESID 70 (A): N 123.857 123.857 126.882 -3.025 RESID 70 (A): HA 4.348 4.348 4.176 0.172 RESID 70 (A): CA 52.626 52.626 52.772 -0.145 RESID 70 (A): CB 19.386 19.386 19.077 0.309 RESID 70 (A): H 8.140 8.140 8.327 -0.187 RESID 71 (S): N 115.019 115.019 113.591 1.428 RESID 71 (S): HA 4.441 4.441 4.155 0.286 RESID 71 (S): CA 58.592 58.592 59.852 -1.260 RESID 71 (S): CB 63.975 63.975 61.848 2.127 RESID 71 (S): H 8.379 8.379 8.358 0.021 RESID 72 (G): N 110.640 110.640 112.326 -1.686 RESID 72 (G): CA 45.546 45.546 44.932 0.614 RESID 72 (G): H 8.395 8.395 8.187 0.208 RESID 73 (L): N 121.191 121.191 126.808 -5.617 RESID 73 (L): HA 4.319 4.319 4.609 -0.290 RESID 73 (L): CA 55.292 55.292 54.009 1.283 RESID 73 (L): CB 42.355 42.355 41.612 0.743 RESID 73 (L): H 8.088 8.088 7.908 0.180 RESID 74 (D): N 120.099 120.099 125.460 -5.361 RESID 74 (D): HA 4.549 4.549 4.662 -0.113 RESID 74 (D): CA 54.451 54.451 54.330 0.121 RESID 74 (D): CB 41.071 41.071 42.057 -0.986 RESID 74 (D): H 8.312 8.312 8.521 -0.209 RESID 75 (N): N 118.544 118.544 121.196 -2.652 RESID 75 (N): HA 4.627 4.627 4.699 -0.072 RESID 75 (N): CA 53.043 53.043 52.544 0.499 RESID 75 (N): CB 38.723 38.723 40.299 -1.576 RESID 75 (N): H 8.254 8.254 8.361 -0.107 RESID 76 (Q): N 121.475 121.475 121.853 -0.378 RESID 76 (Q): HA 4.527 4.527 4.679 -0.152 RESID 76 (Q): CA 53.613 53.613 53.483 0.130 RESID 76 (Q): CB 28.697 28.697 30.217 -1.520 RESID 76 (Q): H 8.228 8.228 8.501 -0.273 RESID 77 (P): HA 4.566 4.566 4.668 -0.102 RESID 77 (P): CA 61.219 61.219 61.912 -0.693 RESID 77 (P): CB 31.453 31.453 31.385 0.068 RESID 78 (P): HA 4.449 4.449 4.407 0.042 RESID 78 (P): CA 62.743 62.743 63.129 -0.386 RESID 78 (P): CB 32.168 32.168 31.829 0.339 RESID 79 (E): N 127.716 127.716 126.758 0.958 RESID 79 (E): HA 3.843 3.843 3.785 0.058 RESID 79 (E): CA 59.074 59.074 59.853 -0.779 RESID 79 (E): CB 28.921 28.921 28.783 0.138 RESID 79 (E): H 9.073 9.073 8.836 0.237 RESID 80 (E): N 117.579 117.579 120.479 -2.900 RESID 80 (E): HA 4.120 4.120 4.089 0.031 RESID 80 (E): CA 59.468 59.468 59.163 0.304 RESID 80 (E): CB 28.680 28.680 29.144 -0.464 RESID 80 (E): H 9.604 9.604 8.752 0.852 RESID 81 (I): N 117.488 117.488 119.765 -2.277 RESID 81 (I): HA 4.068 4.068 3.853 0.215 RESID 81 (I): CA 63.261 63.261 64.314 -1.053 RESID 81 (I): CB 37.248 37.248 38.344 -1.096 RESID 81 (I): H 7.172 7.172 7.602 -0.430 RESID 82 (V): N 121.739 121.739 118.445 3.294 RESID 82 (V): HA 3.143 3.143 3.629 -0.486 RESID 82 (V): CA 67.507 67.507 66.571 0.936 RESID 82 (V): CB 31.816 31.816 31.267 0.549 RESID 82 (V): H 7.591 7.591 8.606 -1.015 RESID 83 (A): N 118.311 118.311 123.073 -4.762 RESID 83 (A): HA 4.341 4.341 4.009 0.332 RESID 83 (A): CA 54.186 54.186 55.116 -0.930 RESID 83 (A): CB 18.026 18.026 18.164 -0.138 RESID 83 (A): H 8.260 8.260 7.754 0.506 RESID 84 (I): N 119.780 119.780 119.881 -0.101 RESID 84 (I): HA 3.737 3.737 3.594 0.143 RESID 84 (I): CA 65.095 65.095 65.582 -0.487 RESID 84 (I): CB 38.070 38.070 37.979 0.091 RESID 84 (I): H 7.298 7.298 7.722 -0.424 RESID 85 (I): N 119.424 119.424 119.300 0.124 RESID 85 (I): HA 3.884 3.884 3.712 0.172 RESID 85 (I): CA 66.207 66.207 65.881 0.326 RESID 85 (I): CB 38.043 38.043 37.895 0.148 RESID 85 (I): H 7.426 7.426 8.553 -1.127 RESID 86 (T): N 112.538 112.538 114.449 -1.911 RESID 86 (T): HA 4.669 4.669 4.268 0.401 RESID 86 (T): CA 64.995 64.995 65.340 -0.345 RESID 86 (T): CB 68.293 68.293 68.498 -0.205 RESID 86 (T): H 9.097 9.097 8.278 0.819 RESID 87 (S): N 120.681 120.681 117.000 3.681 RESID 87 (S): HA 4.397 4.397 4.264 0.133 RESID 87 (S): CA 61.715 61.715 61.013 0.702 RESID 87 (S): CB 62.804 62.804 63.091 -0.287 RESID 87 (S): H 8.250 8.250 8.086 0.164 RESID 88 (M): N 119.753 119.753 118.231 1.522 RESID 88 (M): HA 4.399 4.399 4.278 0.121 RESID 88 (M): CA 56.596 56.596 55.684 0.912 RESID 88 (M): CB 33.330 33.330 32.471 0.859 RESID 88 (M): H 7.550 7.550 7.799 -0.249 RESID 89 (G): N 105.282 105.282 103.544 1.738 RESID 89 (G): CA 44.767 44.767 44.559 0.208 RESID 89 (G): H 7.866 7.866 7.467 0.399 RESID 90 (F): N 118.182 118.182 119.250 -1.068 RESID 90 (F): HA 4.721 4.721 4.842 -0.121 RESID 90 (F): CA 57.670 57.670 56.365 1.305 RESID 90 (F): CB 39.706 39.706 40.926 -1.220 RESID 90 (F): H 6.675 6.675 7.515 -0.840 RESID 91 (Q): N 118.581 118.581 118.173 0.408 RESID 91 (Q): HA 4.356 4.356 4.634 -0.278 RESID 91 (Q): CA 55.485 55.485 54.698 0.787 RESID 91 (Q): CB 29.969 29.969 31.535 -1.566 RESID 91 (Q): H 8.854 8.854 8.437 0.417 RESID 92 (R): N 124.037 124.037 127.212 -3.175 RESID 92 (R): HA 3.624 3.624 3.937 -0.313 RESID 92 (R): CA 60.847 60.847 60.638 0.209 RESID 92 (R): CB 29.579 29.579 29.968 -0.389 RESID 92 (R): H 9.124 9.124 8.887 0.237 RESID 93 (N): N 115.060 115.060 117.614 -2.554 RESID 93 (N): HA 4.395 4.395 4.451 -0.056 RESID 93 (N): CA 56.562 56.562 56.255 0.307 RESID 93 (N): CB 37.059 37.059 37.876 -0.817 RESID 93 (N): H 9.117 9.117 8.641 0.476 RESID 94 (Q): N 119.980 119.980 119.390 0.590 RESID 94 (Q): HA 3.933 3.933 4.070 -0.137 RESID 94 (Q): CA 58.775 58.775 58.932 -0.157 RESID 94 (Q): CB 29.075 29.075 28.490 0.585 RESID 94 (Q): H 7.033 7.033 8.477 -1.444 RESID 95 (A): N 120.823 120.823 122.946 -2.123 RESID 95 (A): HA 3.761 3.761 3.965 -0.204 RESID 95 (A): CA 55.680 55.680 55.136 0.544 RESID 95 (A): CB 19.601 19.601 18.453 1.148 RESID 95 (A): H 7.996 7.996 8.317 -0.321 RESID 96 (I): N 116.250 116.250 120.305 -4.055 RESID 96 (I): HA 3.420 3.420 3.458 -0.038 RESID 96 (I): CA 65.611 65.611 66.417 -0.806 RESID 96 (I): CB 37.869 37.869 37.974 -0.105 RESID 96 (I): H 8.408 8.408 8.242 0.166 RESID 97 (Q): N 118.601 118.601 119.173 -0.572 RESID 97 (Q): HA 3.734 3.734 3.689 0.045 RESID 97 (Q): CA 59.011 59.011 59.245 -0.234 RESID 97 (Q): CB 28.425 28.425 28.505 -0.080 RESID 97 (Q): H 7.767 7.767 8.098 -0.331 RESID 98 (A): N 121.375 121.375 122.543 -1.168 RESID 98 (A): HA 2.748 2.748 2.951 -0.203 RESID 98 (A): CA 54.408 54.408 54.790 -0.382 RESID 98 (A): CB 20.084 20.084 18.322 1.762 RESID 98 (A): H 7.905 7.905 7.741 0.164 RESID 99 (L): N 118.409 118.409 118.999 -0.590 RESID 99 (L): HA 3.717 3.717 4.028 -0.311 RESID 99 (L): CA 57.529 57.529 57.236 0.293 RESID 99 (L): CB 40.714 40.714 41.393 -0.679 RESID 99 (L): H 7.938 7.938 8.278 -0.340 RESID 100 (R): N 119.771 119.771 119.585 0.186 RESID 100 (R): HA 4.107 4.107 3.801 0.306 RESID 100 (R): CA 59.182 59.182 59.426 -0.244 RESID 100 (R): CB 30.021 30.021 29.846 0.175 RESID 100 (R): H 8.248 8.248 8.299 -0.051 RESID 101 (A): N 119.288 119.288 118.935 0.353 RESID 101 (A): HA 3.983 3.983 4.042 -0.059 RESID 101 (A): CA 53.663 53.663 54.116 -0.453 RESID 101 (A): CB 17.946 17.946 18.417 -0.471 RESID 101 (A): H 7.324 7.324 7.320 0.004 RESID 102 (T): N 105.233 105.233 107.149 -1.916 RESID 102 (T): HA 4.429 4.429 4.246 0.183 RESID 102 (T): CA 60.535 60.535 62.165 -1.630 RESID 102 (T): CB 71.036 71.036 69.624 1.413 RESID 102 (T): H 7.113 7.113 7.861 -0.748 RESID 103 (N): N 119.293 119.293 117.754 1.539 RESID 103 (N): HA 4.343 4.343 4.393 -0.050 RESID 103 (N): CA 54.462 54.462 54.454 0.008 RESID 103 (N): CB 36.960 36.960 36.536 0.424 RESID 103 (N): H 7.701 7.701 7.982 -0.281 RESID 104 (N): N 108.274 108.274 109.825 -1.551 RESID 104 (N): HA 3.956 3.956 4.285 -0.329 RESID 104 (N): CA 54.757 54.757 54.855 -0.098 RESID 104 (N): CB 36.151 36.151 36.914 -0.763 RESID 104 (N): H 9.048 9.048 8.837 0.211 RESID 105 (N): N 118.458 118.458 118.977 -0.519 RESID 105 (N): HA 4.728 4.728 4.821 -0.093 RESID 105 (N): CA 53.081 53.081 52.409 0.672 RESID 105 (N): CB 40.405 40.405 38.350 2.055 RESID 105 (N): H 7.061 7.061 7.545 -0.484 RESID 106 (L): N 128.727 128.727 127.762 0.965 RESID 106 (L): HA 3.732 3.732 3.879 -0.147 RESID 106 (L): CA 59.307 59.307 59.846 -0.539 RESID 106 (L): CB 42.071 42.071 42.188 -0.117 RESID 106 (L): H 8.718 8.718 7.880 0.838 RESID 107 (E): N 117.325 117.325 118.270 -0.945 RESID 107 (E): HA 3.890 3.890 4.028 -0.138 RESID 107 (E): CA 60.871 60.871 59.794 1.077 RESID 107 (E): CB 28.881 28.881 28.429 0.452 RESID 107 (E): H 8.390 8.390 8.661 -0.271 RESID 108 (R): N 117.912 117.912 120.512 -2.600 RESID 108 (R): HA 4.265 4.265 4.274 -0.009 RESID 108 (R): CA 58.748 58.748 58.594 0.154 RESID 108 (R): CB 30.650 30.650 29.894 0.756 RESID 108 (R): H 8.410 8.410 8.166 0.244 RESID 109 (A): N 127.124 127.124 123.489 3.635 RESID 109 (A): HA 3.900 3.900 4.069 -0.169 RESID 109 (A): CA 55.518 55.518 55.296 0.222 RESID 109 (A): CB 17.772 17.772 18.331 -0.559 RESID 109 (A): H 9.083 9.083 8.505 0.578 RESID 110 (L): N 118.715 118.715 119.025 -0.310 RESID 110 (L): HA 3.777 3.777 3.558 0.219 RESID 110 (L): CA 57.997 57.997 58.073 -0.076 RESID 110 (L): CB 40.963 40.963 41.410 -0.447 RESID 110 (L): H 8.215 8.215 8.150 0.065 RESID 111 (D): N 118.516 118.516 119.978 -1.462 RESID 111 (D): HA 4.484 4.484 4.551 -0.067 RESID 111 (D): CA 57.634 57.634 58.805 -1.171 RESID 111 (D): CB 41.026 41.026 41.058 -0.032 RESID 111 (D): H 7.400 7.400 8.514 -1.114 RESID 112 (W): N 122.780 122.780 120.944 1.836 RESID 112 (W): HA 4.097 4.097 4.336 -0.239 RESID 112 (W): CA 62.365 62.365 60.991 1.374 RESID 112 (W): CB 29.490 29.490 29.703 -0.213 RESID 112 (W): H 8.525 8.525 8.410 0.115 RESID 113 (I): N 122.469 122.469 118.949 3.520 RESID 113 (I): HA 3.575 3.575 3.500 0.075 RESID 113 (I): CA 66.239 66.239 65.098 1.141 RESID 113 (I): CB 37.688 37.688 37.237 0.451 RESID 113 (I): H 8.618 8.618 8.526 0.092 RESID 114 (F): N 118.665 118.665 119.481 -0.816 RESID 114 (F): HA 4.386 4.386 4.272 0.114 RESID 114 (F): CA 60.111 60.111 60.371 -0.260 RESID 114 (F): CB 38.344 38.344 38.513 -0.169 RESID 114 (F): H 8.109 8.109 8.578 -0.469 RESID 115 (S): N 111.172 111.172 110.903 0.269 RESID 115 (S): HA 4.333 4.333 4.337 -0.004 RESID 115 (S): CA 58.593 58.593 59.154 -0.561 RESID 115 (S): CB 64.067 64.067 63.181 0.886 RESID 115 (S): H 7.723 7.723 7.701 0.022 RESID 116 (H): N 119.686 119.686 119.806 -0.120 RESID 116 (H): HA 4.749 4.749 5.274 -0.525 RESID 116 (H): CA 54.476 54.476 52.667 1.808 RESID 116 (H): CB 27.310 27.310 29.846 -2.536 RESID 116 (H): H 7.407 7.407 7.373 0.034 RESID 117 (P): HA 4.465 4.465 4.238 0.227 RESID 117 (P): CA 64.170 64.170 64.892 -0.723 RESID 117 (P): CB 31.939 31.939 32.511 -0.572 RESID 118 (E): N 119.986 119.986 112.717 7.269 RESID 118 (E): HA 4.338 4.338 4.067 0.271 RESID 118 (E): CA 56.440 56.440 56.275 0.165 RESID 118 (E): CB 29.469 29.469 29.742 -0.273 RESID 118 (E): H 8.667 8.667 7.932 0.735 RESID 119 (F): N 121.581 121.581 121.195 0.386 RESID 119 (F): HA 4.632 4.632 4.641 -0.009 RESID 119 (F): CA 57.981 57.981 57.513 0.468 RESID 119 (F): CB 39.805 39.805 39.851 -0.046 RESID 119 (F): H 8.054 8.054 7.950 0.104 RESID 120 (E): N 123.882 123.882 118.994 4.888 RESID 120 (E): HA 4.273 4.273 3.938 0.335 RESID 120 (E): CA 56.127 56.127 57.458 -1.331 RESID 120 (E): CB 30.789 30.789 28.834 1.955 RESID 120 (E): H 8.264 8.264 7.885 0.379 RESID 121 (E): N 122.504 122.504 120.599 1.905 RESID 121 (E): HA 4.213 4.213 4.514 -0.301 RESID 121 (E): CA 56.634 56.634 55.344 1.290 RESID 121 (E): CB 30.580 30.580 31.752 -1.172 RESID 121 (E): H 8.398 8.398 8.370 0.028 RESID 122 (D): N 121.820 121.820 119.390 2.430 RESID 122 (D): HA 4.627 4.627 4.390 0.237 RESID 122 (D): CA 54.443 54.443 53.212 1.231 RESID 122 (D): CB 41.237 41.237 40.930 0.307 RESID 122 (D): H 8.478 8.478 8.490 -0.012 RESID 123 (S): N 116.397 116.397 114.957 1.440 RESID 123 (S): HA 4.392 4.392 4.259 0.133 RESID 123 (S): CA 58.605 58.605 59.510 -0.905 RESID 123 (S): CB 64.064 64.064 63.406 0.658 RESID 123 (S): H 8.236 8.236 7.993 0.243 RESID 124 (D): N 122.070 122.070 119.003 3.067 RESID 124 (D): HA 4.599 4.599 4.498 0.101 RESID 124 (D): CA 54.501 54.501 53.439 1.062 RESID 124 (D): CB 41.106 41.106 42.168 -1.062 RESID 124 (D): H 8.378 8.378 7.205 1.173 RESID 125 (F): N 120.274 120.274 118.500 1.774 RESID 125 (F): HA 4.623 4.623 4.728 -0.105 RESID 125 (F): CA 57.913 57.913 57.785 0.128 RESID 125 (F): CB 39.601 39.601 39.895 -0.294 RESID 125 (F): H 8.049 8.049 8.262 -0.213 N HA C CA CB H RESID 3 (D): -3.277 0.034 ----- -0.881 1.166 -0.588 RESID 4 (E): 5.006 -0.157 ----- 0.198 0.167 0.835 RESID 5 (S): -0.514 0.221 ----- 0.323 -0.602 0.013 RESID 6 (S): 1.378 0.150 ----- -0.124 0.217 -0.170 RESID 7 (V): -2.082 -0.640 ----- 2.046 -0.093 -0.255 RESID 8 (M): -2.095 0.269 ----- -0.181 0.248 -0.212 RESID 9 (Q): 0.765 0.037 ----- 0.732 0.468 0.052 RESID 10 (L): 1.120 0.173 ----- 0.206 1.085 -0.229 RESID 11 (A): 1.676 -0.227 ----- 0.642 -0.823 0.226 RESID 12 (E): 3.487 -0.014 ----- 0.817 0.100 -0.040 RESID 13 (M): 0.293 -0.029 ----- -0.207 -0.554 0.113 RESID 14 (G): -1.799 ----- ----- 0.164 ----- 0.073 RESID 15 (F): -0.808 0.196 ----- -1.030 -2.986 -1.384 RESID 16 (P): ----- 0.108 ----- 0.371 1.818 ----- RESID 17 (L): 1.052 -0.445 ----- 5.955 3.171 0.955 RESID 18 (E): -8.568 0.126 ----- -0.376 -0.111 1.058 RESID 19 (A): -2.659 -0.202 ----- -0.165 -0.247 -1.499 RESID 20 (C): -0.548 -0.354 ----- 1.043 0.273 -0.710 RESID 21 (R): -3.165 -0.192 ----- 0.845 0.356 0.308 RESID 22 (K): -1.008 -0.331 ----- 1.159 -0.019 -0.598 RESID 23 (A): -2.385 -1.262 ----- -0.373 1.653 -0.110 RESID 24 (V): -1.586 -0.068 ----- -0.968 0.322 -1.352 RESID 25 (Y): -0.793 -0.168 ----- 0.813 0.404 0.513 RESID 26 (F): 0.024 0.099 ----- 0.503 -0.688 0.862 RESID 27 (T): -2.343 0.653 ----- -1.730 0.335 -1.004 RESID 28 (G): -2.537 ----- ----- 1.597 ----- -0.014 RESID 29 (N): 1.877 0.037 ----- -0.179 -0.132 0.251 RESID 30 (M): 1.172 0.276 ----- 0.232 1.713 1.142 RESID 31 (G): 3.130 ----- ----- -0.192 ----- 1.098 RESID 32 (A): -1.944 -0.072 ----- 0.228 0.010 0.298 RESID 33 (E): 0.899 0.003 ----- 1.493 0.037 -0.061 RESID 34 (V): -2.502 0.124 ----- -0.657 0.278 0.667 RESID 35 (A): 0.735 0.071 ----- -0.155 1.382 -0.712 RESID 36 (F): 0.832 -0.043 ----- -0.510 -0.426 -0.219 RESID 37 (N): -3.109 -0.030 ----- -0.246 -0.547 -0.480 RESID 38 (W): -1.677 -0.321 ----- 1.692 0.791 -0.867 RESID 39 (I): 0.035 -0.312 ----- 2.672 -1.863 -0.110 RESID 40 (I): -2.087 -0.072 ----- -0.894 -0.707 -0.076 RESID 41 (V): -3.541 0.002 ----- -0.673 1.051 -0.646 RESID 42 (H): -2.807 -0.357 ----- -0.587 -0.866 -0.293 RESID 43 (M): -0.960 -1.706 ----- 0.802 0.812 0.013 RESID 44 (E): 0.202 0.097 ----- 0.493 -0.087 0.450 RESID 45 (E): 0.473 -0.110 ----- 1.809 -1.583 0.484 RESID 46 (P): ----- 0.024 ----- -0.014 -0.335 ----- RESID 47 (D): -1.733 -0.109 ----- 0.072 -0.891 -0.073 RESID 48 (F): 4.769 0.074 ----- 2.915 1.456 -0.207 RESID 49 (A): -2.860 -0.135 ----- 0.152 -0.479 1.473 RESID 50 (E): -4.662 0.145 ----- 0.059 -0.310 -0.999 RESID 51 (P): ----- 0.273 ----- 0.482 1.937 ----- RESID 52 (L): 1.296 -0.005 ----- -0.021 1.482 0.877 RESID 53 (T): -1.258 0.302 ----- -1.750 2.483 0.015 RESID 54 (M): 3.968 -0.004 ----- 0.050 0.323 0.495 RESID 55 (P): ----- -0.178 ----- 1.321 -0.703 ----- RESID 56 (G): 3.033 ----- ----- -0.012 ----- 0.255 RESID 57 (Y): -5.544 -0.280 ----- 0.602 -0.879 -0.179 RESID 58 (G): -2.077 ----- ----- 0.390 ----- 0.639 RESID 59 (G): 1.297 ----- ----- -0.827 ----- -1.003 RESID 60 (A): 1.500 -0.342 ----- 1.181 -1.058 0.683 RESID 61 (A): 0.899 -0.491 ----- 1.395 -0.763 0.134 RESID 62 (S): -1.363 -0.174 ----- 0.917 0.637 -0.263 RESID 63 (A): -2.055 -0.348 ----- 0.948 -0.509 -0.256 RESID 64 (G): -1.159 ----- ----- -0.042 ----- -0.496 RESID 65 (A): 1.241 0.161 ----- 0.475 1.392 -0.089 RESID 66 (S): -1.135 0.099 ----- -0.822 0.187 -0.216 RESID 67 (V): 2.145 -0.365 ----- 0.658 0.082 0.420 RESID 68 (F): 0.391 -0.169 ----- 0.498 -2.139 -0.191 RESID 69 (G): -1.351 ----- ----- 0.913 ----- 0.481 RESID 70 (A): -3.025 0.172 ----- -0.145 0.309 -0.187 RESID 71 (S): 1.428 0.286 ----- -1.260 2.127 0.021 RESID 72 (G): -1.686 ----- ----- 0.614 ----- 0.208 RESID 73 (L): -5.617 -0.290 ----- 1.283 0.743 0.180 RESID 74 (D): -5.361 -0.113 ----- 0.121 -0.986 -0.209 RESID 75 (N): -2.652 -0.072 ----- 0.499 -1.576 -0.107 RESID 76 (Q): -0.378 -0.152 ----- 0.130 -1.520 -0.273 RESID 77 (P): ----- -0.102 ----- -0.693 0.068 ----- RESID 78 (P): ----- 0.042 ----- -0.386 0.339 ----- RESID 79 (E): 0.958 0.058 ----- -0.779 0.138 0.237 RESID 80 (E): -2.900 0.031 ----- 0.304 -0.464 0.852 RESID 81 (I): -2.277 0.215 ----- -1.053 -1.096 -0.430 RESID 82 (V): 3.294 -0.486 ----- 0.936 0.549 -1.015 RESID 83 (A): -4.762 0.332 ----- -0.930 -0.138 0.506 RESID 84 (I): -0.101 0.143 ----- -0.487 0.091 -0.424 RESID 85 (I): 0.124 0.172 ----- 0.326 0.148 -1.127 RESID 86 (T): -1.911 0.401 ----- -0.345 -0.205 0.819 RESID 87 (S): 3.681 0.133 ----- 0.702 -0.287 0.164 RESID 88 (M): 1.522 0.121 ----- 0.912 0.859 -0.249 RESID 89 (G): 1.738 ----- ----- 0.208 ----- 0.399 RESID 90 (F): -1.068 -0.121 ----- 1.305 -1.220 -0.840 RESID 91 (Q): 0.408 -0.278 ----- 0.787 -1.566 0.417 RESID 92 (R): -3.175 -0.313 ----- 0.209 -0.389 0.237 RESID 93 (N): -2.554 -0.056 ----- 0.307 -0.817 0.476 RESID 94 (Q): 0.590 -0.137 ----- -0.157 0.585 -1.444 RESID 95 (A): -2.123 -0.204 ----- 0.544 1.148 -0.321 RESID 96 (I): -4.055 -0.038 ----- -0.806 -0.105 0.166 RESID 97 (Q): -0.572 0.045 ----- -0.234 -0.080 -0.331 RESID 98 (A): -1.168 -0.203 ----- -0.382 1.762 0.164 RESID 99 (L): -0.590 -0.311 ----- 0.293 -0.679 -0.340 RESID 100 (R): 0.186 0.306 ----- -0.244 0.175 -0.051 RESID 101 (A): 0.353 -0.059 ----- -0.453 -0.471 0.004 RESID 102 (T): -1.916 0.183 ----- -1.630 1.413 -0.748 RESID 103 (N): 1.539 -0.050 ----- 0.008 0.424 -0.281 RESID 104 (N): -1.551 -0.329 ----- -0.098 -0.763 0.211 RESID 105 (N): -0.519 -0.093 ----- 0.672 2.055 -0.484 RESID 106 (L): 0.965 -0.147 ----- -0.539 -0.117 0.838 RESID 107 (E): -0.945 -0.138 ----- 1.077 0.452 -0.271 RESID 108 (R): -2.600 -0.009 ----- 0.154 0.756 0.244 RESID 109 (A): 3.635 -0.169 ----- 0.222 -0.559 0.578 RESID 110 (L): -0.310 0.219 ----- -0.076 -0.447 0.065 RESID 111 (D): -1.462 -0.067 ----- -1.171 -0.032 -1.114 RESID 112 (W): 1.836 -0.239 ----- 1.374 -0.213 0.115 RESID 113 (I): 3.520 0.075 ----- 1.141 0.451 0.092 RESID 114 (F): -0.816 0.114 ----- -0.260 -0.169 -0.469 RESID 115 (S): 0.269 -0.004 ----- -0.561 0.886 0.022 RESID 116 (H): -0.120 -0.525 ----- 1.808 -2.536 0.034 RESID 117 (P): ----- 0.227 ----- -0.723 -0.572 ----- RESID 118 (E): 7.269 0.271 ----- 0.165 -0.273 0.735 RESID 119 (F): 0.386 -0.009 ----- 0.468 -0.046 0.104 RESID 120 (E): 4.888 0.335 ----- -1.331 1.955 0.379 RESID 121 (E): 1.905 -0.301 ----- 1.290 -1.172 0.028 RESID 122 (D): 2.430 0.237 ----- 1.231 0.307 -0.012 RESID 123 (S): 1.440 0.133 ----- -0.905 0.658 0.243 RESID 124 (D): 3.067 0.101 ----- 1.062 -1.062 1.173 RESID 125 (F): 1.774 -0.105 ----- 0.128 -0.294 -0.213 DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 117 Average Difference: 0.398 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 129 Average Difference: 0.047 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 124 Average Difference: -0.249 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 114 Average Difference: -0.059 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 117 Average Difference: 0.017 +/- 0.582 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 123.954 -6.688 RESID 2 (I): HA 3.919 3.919 4.029 -0.110 RESID 2 (I): CA 60.653 60.653 61.550 -0.896 RESID 2 (I): CB 41.029 41.029 38.437 2.592 RESID 2 (I): H 7.746 7.746 8.012 -0.266 RESID 3 (D): N 125.895 125.895 130.233 -4.338 RESID 3 (D): HA 4.606 4.606 4.558 0.048 RESID 3 (D): CA 54.349 54.349 55.160 -0.812 RESID 3 (D): CB 41.214 41.214 39.971 1.243 RESID 3 (D): H 8.328 8.328 8.823 -0.495 RESID 4 (E): N 128.620 128.620 123.389 5.231 RESID 4 (E): HA 3.948 3.948 3.996 -0.048 RESID 4 (E): CA 58.981 58.981 59.095 -0.114 RESID 4 (E): CB 29.631 29.631 29.636 -0.005 RESID 4 (E): H 8.991 8.991 8.192 0.799 RESID 5 (S): N 115.342 115.342 115.038 0.304 RESID 5 (S): HA 4.254 4.254 4.249 0.005 RESID 5 (S): CA 61.961 61.961 61.036 0.925 RESID 5 (S): CB 62.222 62.222 62.656 -0.434 RESID 5 (S): H 8.634 8.634 8.560 0.074 RESID 6 (S): N 119.418 119.418 118.064 1.354 RESID 6 (S): HA 4.354 4.354 4.452 -0.098 RESID 6 (S): CA 61.729 61.729 61.994 -0.265 RESID 6 (S): CB 63.366 63.366 63.153 0.213 RESID 6 (S): H 7.670 7.670 7.696 -0.026 RESID 7 (V): N 120.774 120.774 122.964 -2.190 RESID 7 (V): HA 3.234 3.234 3.868 -0.634 RESID 7 (V): CA 67.151 67.151 65.286 1.865 RESID 7 (V): CB 31.792 31.792 31.911 -0.119 RESID 7 (V): H 7.286 7.286 7.493 -0.207 RESID 8 (M): N 116.159 116.159 117.782 -1.623 RESID 8 (M): HA 4.356 4.356 4.069 0.287 RESID 8 (M): CA 57.482 57.482 59.421 -1.939 RESID 8 (M): CB 31.341 31.341 32.284 -0.943 RESID 8 (M): H 8.244 8.244 8.228 0.016 RESID 9 (Q): N 119.708 119.708 120.505 -0.797 RESID 9 (Q): HA 4.101 4.101 4.392 -0.291 RESID 9 (Q): CA 59.331 59.331 58.426 0.905 RESID 9 (Q): CB 28.880 28.880 28.510 0.370 RESID 9 (Q): H 7.855 7.855 7.924 -0.069 RESID 10 (L): N 118.986 118.986 120.024 -1.038 RESID 10 (L): HA 4.463 4.463 4.183 0.280 RESID 10 (L): CA 57.438 57.438 57.144 0.294 RESID 10 (L): CB 42.943 42.943 41.826 1.117 RESID 10 (L): H 7.432 7.432 7.829 -0.397 RESID 11 (A): N 125.146 125.146 121.614 3.532 RESID 11 (A): HA 4.411 4.411 4.387 0.024 RESID 11 (A): CA 55.259 55.259 54.590 0.669 RESID 11 (A): CB 17.734 17.734 18.465 -0.731 RESID 11 (A): H 8.797 8.797 8.187 0.610 RESID 12 (E): N 119.871 119.871 116.378 3.493 RESID 12 (E): HA 4.117 4.117 4.128 -0.011 RESID 12 (E): CA 58.473 58.473 58.871 -0.398 RESID 12 (E): CB 29.531 29.531 30.115 -0.584 RESID 12 (E): H 8.178 8.178 8.215 -0.037 RESID 13 (M): N 116.292 116.292 113.312 2.980 RESID 13 (M): HA 4.296 4.296 4.887 -0.591 RESID 13 (M): CA 56.797 56.797 56.141 0.656 RESID 13 (M): CB 33.221 33.221 34.612 -1.391 RESID 13 (M): H 7.619 7.619 7.787 -0.168 RESID 14 (G): N 104.580 104.580 108.867 -4.287 RESID 14 (G): CA 44.860 44.860 45.382 -0.522 RESID 14 (G): H 7.873 7.873 7.871 0.002 RESID 15 (F): N 118.802 118.802 117.938 0.864 RESID 15 (F): HA 5.017 5.017 5.027 -0.010 RESID 15 (F): CA 56.352 56.352 54.550 1.802 RESID 15 (F): CB 39.395 39.395 41.320 -1.925 RESID 15 (F): H 6.623 6.623 7.885 -1.262 RESID 16 (P): HA 4.530 4.530 4.546 -0.016 RESID 16 (P): CA 63.064 63.064 63.047 0.017 RESID 16 (P): CB 32.293 32.293 30.682 1.611 RESID 17 (L): N 128.389 128.389 126.977 1.412 RESID 17 (L): HA 3.945 3.945 4.394 -0.449 RESID 17 (L): CA 59.601 59.601 54.023 5.578 RESID 17 (L): CB 42.248 42.248 39.298 2.950 RESID 17 (L): H 9.041 9.041 8.237 0.804 RESID 18 (E): N 114.837 114.837 125.116 -10.279 RESID 18 (E): HA 4.067 4.067 3.988 0.079 RESID 18 (E): CA 59.139 59.139 59.852 -0.713 RESID 18 (E): CB 28.874 28.874 29.707 -0.833 RESID 18 (E): H 9.267 9.267 8.424 0.843 RESID 19 (A): N 119.137 119.137 121.325 -2.188 RESID 19 (A): HA 3.918 3.918 4.112 -0.194 RESID 19 (A): CA 54.872 54.872 55.245 -0.373 RESID 19 (A): CB 17.972 17.972 18.008 -0.036 RESID 19 (A): H 6.838 6.838 8.640 -1.802 RESID 20 (C): N 116.877 116.877 117.653 -0.776 RESID 20 (C): HA 3.891 3.891 4.273 -0.382 RESID 20 (C): CA 63.356 63.356 60.958 2.398 RESID 20 (C): CB 28.018 28.018 26.514 1.504 RESID 20 (C): H 7.610 7.610 8.258 -0.648 RESID 21 (R): N 117.434 117.434 120.947 -3.513 RESID 21 (R): HA 3.696 3.696 3.925 -0.229 RESID 21 (R): CA 60.192 60.192 59.544 0.648 RESID 21 (R): CB 30.175 30.175 29.860 0.315 RESID 21 (R): H 7.965 7.965 7.661 0.304 RESID 22 (K): N 117.667 117.667 118.487 -0.820 RESID 22 (K): HA 3.412 3.412 4.113 -0.701 RESID 22 (K): CA 60.181 60.181 59.086 1.095 RESID 22 (K): CB 32.085 32.085 32.267 -0.182 RESID 22 (K): H 7.392 7.392 7.763 -0.371 RESID 23 (A): N 120.670 120.670 123.210 -2.540 RESID 23 (A): HA 3.015 3.015 3.410 -0.395 RESID 23 (A): CA 54.845 54.845 54.790 0.055 RESID 23 (A): CB 19.900 19.900 17.690 2.210 RESID 23 (A): H 8.043 8.043 8.005 0.038 RESID 24 (V): N 117.629 117.629 119.359 -1.730 RESID 24 (V): HA 3.510 3.510 3.705 -0.195 RESID 24 (V): CA 65.665 65.665 66.526 -0.861 RESID 24 (V): CB 32.009 32.009 31.796 0.213 RESID 24 (V): H 7.381 7.381 8.602 -1.221 RESID 25 (Y): N 120.392 120.392 121.554 -1.162 RESID 25 (Y): HA 3.860 3.860 4.094 -0.234 RESID 25 (Y): CA 62.098 62.098 61.318 0.780 RESID 25 (Y): CB 38.735 38.735 38.662 0.073 RESID 25 (Y): H 8.029 8.029 7.670 0.359 RESID 26 (F): N 116.460 116.460 118.669 -2.209 RESID 26 (F): HA 4.181 4.181 4.021 0.160 RESID 26 (F): CA 60.345 60.345 60.525 -0.180 RESID 26 (F): CB 37.917 37.917 39.434 -1.517 RESID 26 (F): H 9.102 9.102 8.357 0.745 RESID 27 (T): N 106.212 106.212 109.787 -3.575 RESID 27 (T): HA 4.477 4.477 3.985 0.492 RESID 27 (T): CA 61.195 61.195 63.238 -2.043 RESID 27 (T): CB 69.061 69.061 69.076 -0.015 RESID 27 (T): H 7.050 7.050 8.135 -1.085 RESID 28 (G): N 107.275 107.275 110.120 -2.845 RESID 28 (G): CA 46.575 46.575 44.998 1.577 RESID 28 (G): H 7.278 7.278 7.405 -0.127 RESID 29 (N): N 118.189 118.189 113.556 4.633 RESID 29 (N): HA 4.342 4.342 4.223 0.119 RESID 29 (N): CA 53.614 53.614 53.949 -0.335 RESID 29 (N): CB 37.302 37.302 37.295 0.007 RESID 29 (N): H 8.704 8.704 8.442 0.262 RESID 30 (M): N 119.241 119.241 117.566 1.675 RESID 30 (M): HA 4.791 4.791 4.322 0.469 RESID 30 (M): CA 53.943 53.943 57.263 -3.320 RESID 30 (M): CB 33.263 33.263 33.162 0.101 RESID 30 (M): H 8.921 8.921 7.939 0.982 RESID 31 (G): N 109.623 109.623 101.881 7.742 RESID 31 (G): CA 44.151 44.151 44.978 -0.827 RESID 31 (G): H 8.349 8.349 7.377 0.972 RESID 32 (A): N 121.096 121.096 122.744 -1.648 RESID 32 (A): HA 3.980 3.980 4.306 -0.326 RESID 32 (A): CA 55.192 55.192 54.312 0.880 RESID 32 (A): CB 19.058 19.058 19.131 -0.073 RESID 32 (A): H 8.899 8.899 8.595 0.304 RESID 33 (E): N 119.428 119.428 117.481 1.947 RESID 33 (E): HA 4.095 4.095 4.323 -0.228 RESID 33 (E): CA 60.864 60.864 59.172 1.692 RESID 33 (E): CB 28.661 28.661 28.826 -0.165 RESID 33 (E): H 8.705 8.705 8.979 -0.274 RESID 34 (V): N 117.216 117.216 120.703 -3.487 RESID 34 (V): HA 4.062 4.062 3.857 0.205 RESID 34 (V): CA 65.178 65.178 66.625 -1.447 RESID 34 (V): CB 31.684 31.684 31.362 0.322 RESID 34 (V): H 8.178 8.178 7.837 0.341 RESID 35 (A): N 123.635 123.635 121.994 1.641 RESID 35 (A): HA 4.289 4.289 4.276 0.013 RESID 35 (A): CA 54.787 54.787 54.823 -0.036 RESID 35 (A): CB 19.794 19.794 18.310 1.484 RESID 35 (A): H 7.178 7.178 7.656 -0.478 RESID 36 (F): N 120.976 120.976 120.354 0.622 RESID 36 (F): HA 4.079 4.079 4.100 -0.021 RESID 36 (F): CA 61.339 61.339 61.596 -0.258 RESID 36 (F): CB 38.952 38.952 39.031 -0.078 RESID 36 (F): H 8.832 8.832 8.202 0.630 RESID 37 (N): N 114.823 114.823 117.648 -2.825 RESID 37 (N): HA 4.318 4.318 4.119 0.199 RESID 37 (N): CA 56.379 56.379 57.097 -0.718 RESID 37 (N): CB 38.288 38.288 38.361 -0.073 RESID 37 (N): H 7.591 7.591 8.573 -0.982 RESID 38 (W): N 119.984 119.984 122.443 -2.459 RESID 38 (W): HA 4.191 4.191 4.419 -0.228 RESID 38 (W): CA 62.279 62.279 61.625 0.654 RESID 38 (W): CB 30.545 30.545 29.529 1.016 RESID 38 (W): H 7.630 7.630 8.004 -0.374 RESID 39 (I): N 121.183 121.183 119.747 1.436 RESID 39 (I): HA 3.647 3.647 3.854 -0.207 RESID 39 (I): CA 65.651 65.651 64.416 1.235 RESID 39 (I): CB 36.375 36.375 38.250 -1.875 RESID 39 (I): H 8.017 8.017 8.226 -0.209 RESID 40 (I): N 115.084 115.084 117.109 -2.025 RESID 40 (I): HA 3.665 3.665 3.686 -0.021 RESID 40 (I): CA 63.224 63.224 64.155 -0.931 RESID 40 (I): CB 36.681 36.681 37.237 -0.556 RESID 40 (I): H 7.474 7.474 7.728 -0.254 RESID 41 (V): N 116.045 116.045 118.782 -2.737 RESID 41 (V): HA 3.661 3.661 3.566 0.095 RESID 41 (V): CA 64.452 64.452 65.661 -1.209 RESID 41 (V): CB 32.156 32.156 31.723 0.433 RESID 41 (V): H 7.054 7.054 7.725 -0.671 RESID 42 (H): N 115.595 115.595 116.926 -1.331 RESID 42 (H): HA 4.098 4.098 4.567 -0.469 RESID 42 (H): CA 57.365 57.365 55.541 1.824 RESID 42 (H): CB 28.251 28.251 28.023 0.228 RESID 42 (H): H 7.353 7.353 7.631 -0.278 RESID 43 (M): N 117.495 117.495 117.795 -0.300 RESID 43 (M): HA 2.064 2.064 3.696 -1.632 RESID 43 (M): CA 57.980 57.980 57.819 0.161 RESID 43 (M): CB 32.258 32.258 31.849 0.409 RESID 43 (M): H 7.373 7.373 7.466 -0.093 RESID 44 (E): N 116.844 116.844 116.481 0.363 RESID 44 (E): HA 4.346 4.346 4.134 0.212 RESID 44 (E): CA 55.838 55.838 55.794 0.044 RESID 44 (E): CB 29.351 29.351 29.105 0.246 RESID 44 (E): H 8.102 8.102 7.792 0.310 RESID 45 (E): N 121.925 121.925 121.365 0.560 RESID 45 (E): HA 4.426 4.426 4.501 -0.075 RESID 45 (E): CA 55.141 55.141 53.155 1.986 RESID 45 (E): CB 28.513 28.513 29.138 -0.625 RESID 45 (E): H 7.853 7.853 7.300 0.553 RESID 46 (P): HA 4.440 4.440 4.355 0.085 RESID 46 (P): CA 65.070 65.070 65.165 -0.095 RESID 46 (P): CB 31.850 31.850 32.060 -0.210 RESID 47 (D): N 115.051 115.051 116.482 -1.431 RESID 47 (D): HA 4.686 4.686 4.736 -0.050 RESID 47 (D): CA 52.841 52.841 52.768 0.073 RESID 47 (D): CB 39.711 39.711 41.005 -1.294 RESID 47 (D): H 8.437 8.437 8.511 -0.074 RESID 48 (F): N 122.693 122.693 119.004 3.689 RESID 48 (F): HA 4.522 4.522 4.347 0.175 RESID 48 (F): CA 60.887 60.887 58.293 2.594 RESID 48 (F): CB 40.495 40.495 38.940 1.555 RESID 48 (F): H 7.695 7.695 7.786 -0.091 RESID 49 (A): N 117.185 117.185 120.446 -3.261 RESID 49 (A): HA 4.099 4.099 4.199 -0.100 RESID 49 (A): CA 51.211 51.211 51.143 0.068 RESID 49 (A): CB 19.067 19.067 19.951 -0.885 RESID 49 (A): H 8.643 8.643 6.836 1.807 RESID 50 (E): N 119.707 119.707 123.657 -3.950 RESID 50 (E): HA 4.412 4.412 4.257 0.155 RESID 50 (E): CA 54.755 54.755 54.822 -0.066 RESID 50 (E): CB 29.274 29.274 29.515 -0.240 RESID 50 (E): H 7.412 7.412 8.364 -0.952 RESID 51 (P): HA 4.315 4.315 4.534 -0.219 RESID 51 (P): CA 62.863 62.863 62.322 0.541 RESID 51 (P): CB 32.408 32.408 30.706 1.702 RESID 52 (L): N 123.507 123.507 121.771 1.736 RESID 52 (L): HA 4.210 4.210 4.641 -0.431 RESID 52 (L): CA 55.217 55.217 55.754 -0.537 RESID 52 (L): CB 42.918 42.918 42.278 0.640 RESID 52 (L): H 8.475 8.475 7.634 0.841 RESID 53 (T): N 119.005 119.005 114.425 4.580 RESID 53 (T): HA 4.292 4.292 4.398 -0.106 RESID 53 (T): CA 61.478 61.478 63.000 -1.522 RESID 53 (T): CB 69.752 69.752 68.773 0.979 RESID 53 (T): H 8.371 8.371 7.922 0.449 RESID 54 (M): N 124.439 124.439 122.993 1.446 RESID 54 (M): HA 4.651 4.651 4.803 -0.152 RESID 54 (M): CA 53.235 53.235 54.344 -1.109 RESID 54 (M): CB 32.605 32.605 33.233 -0.628 RESID 54 (M): H 8.264 8.264 8.171 0.093 RESID 55 (P): HA 4.368 4.368 4.731 -0.363 RESID 55 (P): CA 63.668 63.668 62.318 1.351 RESID 55 (P): CB 32.038 32.038 33.087 -1.049 RESID 56 (G): N 109.663 109.663 108.563 1.100 RESID 56 (G): CA 45.314 45.314 44.760 0.554 RESID 56 (G): H 8.461 8.461 8.269 0.192 RESID 57 (Y): N 120.317 120.317 123.373 -3.056 RESID 57 (Y): HA 4.528 4.528 4.509 0.019 RESID 57 (Y): CA 58.132 58.132 55.518 2.614 RESID 57 (Y): CB 38.958 38.958 38.234 0.724 RESID 57 (Y): H 8.033 8.033 8.101 -0.068 RESID 58 (G): N 111.694 111.694 112.164 -0.470 RESID 58 (G): CA 45.489 45.489 45.133 0.356 RESID 58 (G): H 8.423 8.423 8.994 -0.571 RESID 59 (G): N 108.403 108.403 108.691 -0.288 RESID 59 (G): CA 45.210 45.210 45.118 0.092 RESID 59 (G): H 7.871 7.871 7.681 0.190 RESID 60 (A): N 123.835 123.835 124.691 -0.856 RESID 60 (A): HA 4.294 4.294 4.334 -0.040 RESID 60 (A): CA 52.710 52.710 52.310 0.399 RESID 60 (A): CB 19.353 19.353 19.436 -0.083 RESID 60 (A): H 8.207 8.207 8.129 0.078 RESID 61 (A): N 123.032 123.032 122.287 0.745 RESID 61 (A): HA 4.316 4.316 4.709 -0.393 RESID 61 (A): CA 52.751 52.751 51.574 1.177 RESID 61 (A): CB 19.096 19.096 20.596 -1.500 RESID 61 (A): H 8.331 8.331 7.776 0.555 RESID 62 (S): N 114.625 114.625 116.615 -1.990 RESID 62 (S): HA 4.406 4.406 4.514 -0.108 RESID 62 (S): CA 58.283 58.283 57.941 0.342 RESID 62 (S): CB 63.858 63.858 63.471 0.387 RESID 62 (S): H 8.158 8.158 8.527 -0.369 RESID 63 (A): N 125.890 125.890 129.405 -3.515 RESID 63 (A): HA 4.314 4.314 4.658 -0.344 RESID 63 (A): CA 52.926 52.926 52.068 0.858 RESID 63 (A): CB 19.216 19.216 18.599 0.617 RESID 63 (A): H 8.294 8.294 8.744 -0.450 RESID 64 (G): N 107.980 107.980 109.005 -1.025 RESID 64 (G): CA 45.324 45.324 45.740 -0.416 RESID 64 (G): H 8.321 8.321 8.646 -0.325 RESID 65 (A): N 123.524 123.524 124.604 -1.080 RESID 65 (A): HA 4.330 4.330 4.696 -0.366 RESID 65 (A): CA 52.589 52.589 51.299 1.290 RESID 65 (A): CB 19.438 19.438 19.645 -0.207 RESID 65 (A): H 8.088 8.088 7.859 0.229 RESID 66 (S): N 115.072 115.072 120.676 -5.604 RESID 66 (S): HA 4.442 4.442 4.519 -0.077 RESID 66 (S): CA 58.334 58.334 58.306 0.028 RESID 66 (S): CB 63.804 63.804 62.288 1.516 RESID 66 (S): H 8.297 8.297 8.782 -0.485 RESID 67 (V): N 121.228 121.228 124.799 -3.571 RESID 67 (V): HA 4.075 4.075 3.999 0.076 RESID 67 (V): CA 62.417 62.417 62.899 -0.482 RESID 67 (V): CB 32.611 32.611 32.197 0.414 RESID 67 (V): H 8.007 8.007 8.094 -0.087 RESID 68 (F): N 123.068 123.068 119.106 3.962 RESID 68 (F): HA 4.618 4.618 4.337 0.281 RESID 68 (F): CA 57.981 57.981 57.581 0.400 RESID 68 (F): CB 39.618 39.618 38.916 0.702 RESID 68 (F): H 8.255 8.255 8.079 0.176 RESID 69 (G): N 110.709 110.709 113.135 -2.426 RESID 69 (G): CA 45.339 45.339 44.601 0.738 RESID 69 (G): H 8.234 8.234 8.389 -0.155 RESID 70 (A): N 123.857 123.857 128.954 -5.097 RESID 70 (A): HA 4.348 4.348 4.462 -0.114 RESID 70 (A): CA 52.626 52.626 51.198 1.428 RESID 70 (A): CB 19.386 19.386 17.922 1.464 RESID 70 (A): H 8.140 8.140 7.819 0.321 RESID 71 (S): N 115.019 115.019 116.561 -1.542 RESID 71 (S): HA 4.441 4.441 4.289 0.152 RESID 71 (S): CA 58.592 58.592 60.330 -1.738 RESID 71 (S): CB 63.975 63.975 63.490 0.485 RESID 71 (S): H 8.379 8.379 7.909 0.470 RESID 72 (G): N 110.640 110.640 108.127 2.513 RESID 72 (G): CA 45.546 45.546 44.627 0.919 RESID 72 (G): H 8.395 8.395 8.179 0.216 RESID 73 (L): N 121.191 121.191 120.499 0.692 RESID 73 (L): HA 4.319 4.319 3.964 0.355 RESID 73 (L): CA 55.292 55.292 56.977 -1.685 RESID 73 (L): CB 42.355 42.355 41.206 1.149 RESID 73 (L): H 8.088 8.088 8.046 0.042 RESID 74 (D): N 120.099 120.099 118.281 1.818 RESID 74 (D): HA 4.549 4.549 4.773 -0.224 RESID 74 (D): CA 54.451 54.451 53.616 0.835 RESID 74 (D): CB 41.071 41.071 43.402 -2.331 RESID 74 (D): H 8.312 8.312 8.405 -0.093 RESID 75 (N): N 118.544 118.544 119.746 -1.202 RESID 75 (N): HA 4.627 4.627 4.774 -0.147 RESID 75 (N): CA 53.043 53.043 52.830 0.213 RESID 75 (N): CB 38.723 38.723 39.064 -0.341 RESID 75 (N): H 8.254 8.254 8.585 -0.331 RESID 76 (Q): N 121.475 121.475 120.612 0.863 RESID 76 (Q): HA 4.527 4.527 4.496 0.031 RESID 76 (Q): CA 53.613 53.613 53.931 -0.318 RESID 76 (Q): CB 28.697 28.697 29.544 -0.848 RESID 76 (Q): H 8.228 8.228 7.937 0.291 RESID 77 (P): HA 4.566 4.566 4.722 -0.156 RESID 77 (P): CA 61.219 61.219 61.890 -0.671 RESID 77 (P): CB 31.453 31.453 31.351 0.102 RESID 78 (P): HA 4.449 4.449 4.442 0.007 RESID 78 (P): CA 62.743 62.743 63.038 -0.295 RESID 78 (P): CB 32.168 32.168 31.845 0.324 RESID 79 (E): N 127.716 127.716 126.768 0.948 RESID 79 (E): HA 3.843 3.843 3.853 -0.010 RESID 79 (E): CA 59.074 59.074 59.830 -0.756 RESID 79 (E): CB 28.921 28.921 28.875 0.046 RESID 79 (E): H 9.073 9.073 8.930 0.143 RESID 80 (E): N 117.579 117.579 120.363 -2.784 RESID 80 (E): HA 4.120 4.120 4.110 0.010 RESID 80 (E): CA 59.468 59.468 59.153 0.315 RESID 80 (E): CB 28.680 28.680 29.152 -0.472 RESID 80 (E): H 9.604 9.604 8.777 0.827 RESID 81 (I): N 117.488 117.488 119.794 -2.306 RESID 81 (I): HA 4.068 4.068 3.867 0.201 RESID 81 (I): CA 63.261 63.261 64.388 -1.127 RESID 81 (I): CB 37.248 37.248 38.361 -1.113 RESID 81 (I): H 7.172 7.172 7.601 -0.429 RESID 82 (V): N 121.739 121.739 118.394 3.345 RESID 82 (V): HA 3.143 3.143 3.660 -0.517 RESID 82 (V): CA 67.507 67.507 66.576 0.931 RESID 82 (V): CB 31.816 31.816 31.238 0.578 RESID 82 (V): H 7.591 7.591 8.645 -1.054 RESID 83 (A): N 118.311 118.311 123.104 -4.793 RESID 83 (A): HA 4.341 4.341 4.022 0.319 RESID 83 (A): CA 54.186 54.186 55.130 -0.944 RESID 83 (A): CB 18.026 18.026 18.177 -0.151 RESID 83 (A): H 8.260 8.260 7.781 0.479 RESID 84 (I): N 119.780 119.780 119.923 -0.143 RESID 84 (I): HA 3.737 3.737 3.594 0.143 RESID 84 (I): CA 65.095 65.095 65.569 -0.473 RESID 84 (I): CB 38.070 38.070 38.005 0.065 RESID 84 (I): H 7.298 7.298 7.793 -0.495 RESID 85 (I): N 119.424 119.424 119.124 0.300 RESID 85 (I): HA 3.884 3.884 3.747 0.137 RESID 85 (I): CA 66.207 66.207 65.929 0.278 RESID 85 (I): CB 38.043 38.043 37.942 0.101 RESID 85 (I): H 7.426 7.426 8.622 -1.196 RESID 86 (T): N 112.538 112.538 114.333 -1.795 RESID 86 (T): HA 4.669 4.669 4.301 0.368 RESID 86 (T): CA 64.995 64.995 65.213 -0.218 RESID 86 (T): CB 68.293 68.293 68.505 -0.212 RESID 86 (T): H 9.097 9.097 8.252 0.845 RESID 87 (S): N 120.681 120.681 116.724 3.957 RESID 87 (S): HA 4.397 4.397 4.311 0.086 RESID 87 (S): CA 61.715 61.715 60.689 1.026 RESID 87 (S): CB 62.804 62.804 63.069 -0.265 RESID 87 (S): H 8.250 8.250 8.234 0.016 RESID 88 (M): N 119.753 119.753 118.429 1.324 RESID 88 (M): HA 4.399 4.399 4.338 0.061 RESID 88 (M): CA 56.596 56.596 55.497 1.099 RESID 88 (M): CB 33.330 33.330 32.745 0.585 RESID 88 (M): H 7.550 7.550 7.711 -0.161 RESID 89 (G): N 105.282 105.282 103.629 1.653 RESID 89 (G): CA 44.767 44.767 44.560 0.207 RESID 89 (G): H 7.866 7.866 7.421 0.445 RESID 90 (F): N 118.182 118.182 119.285 -1.103 RESID 90 (F): HA 4.721 4.721 4.823 -0.102 RESID 90 (F): CA 57.670 57.670 56.230 1.440 RESID 90 (F): CB 39.706 39.706 41.163 -1.457 RESID 90 (F): H 6.675 6.675 7.477 -0.802 RESID 91 (Q): N 118.581 118.581 118.545 0.036 RESID 91 (Q): HA 4.356 4.356 4.624 -0.268 RESID 91 (Q): CA 55.485 55.485 54.612 0.873 RESID 91 (Q): CB 29.969 29.969 31.437 -1.468 RESID 91 (Q): H 8.854 8.854 8.476 0.378 RESID 92 (R): N 124.037 124.037 127.868 -3.831 RESID 92 (R): HA 3.624 3.624 4.080 -0.456 RESID 92 (R): CA 60.847 60.847 60.632 0.215 RESID 92 (R): CB 29.579 29.579 29.921 -0.342 RESID 92 (R): H 9.124 9.124 8.917 0.207 RESID 93 (N): N 115.060 115.060 117.818 -2.758 RESID 93 (N): HA 4.395 4.395 4.502 -0.107 RESID 93 (N): CA 56.562 56.562 56.091 0.471 RESID 93 (N): CB 37.059 37.059 37.570 -0.511 RESID 93 (N): H 9.117 9.117 8.578 0.539 RESID 94 (Q): N 119.980 119.980 119.075 0.905 RESID 94 (Q): HA 3.933 3.933 4.073 -0.140 RESID 94 (Q): CA 58.775 58.775 59.194 -0.419 RESID 94 (Q): CB 29.075 29.075 28.433 0.642 RESID 94 (Q): H 7.033 7.033 8.475 -1.442 RESID 95 (A): N 120.823 120.823 123.135 -2.312 RESID 95 (A): HA 3.761 3.761 4.015 -0.254 RESID 95 (A): CA 55.680 55.680 55.222 0.458 RESID 95 (A): CB 19.601 19.601 18.494 1.107 RESID 95 (A): H 7.996 7.996 8.476 -0.480 RESID 96 (I): N 116.250 116.250 120.301 -4.051 RESID 96 (I): HA 3.420 3.420 3.513 -0.093 RESID 96 (I): CA 65.611 65.611 66.500 -0.889 RESID 96 (I): CB 37.869 37.869 38.016 -0.147 RESID 96 (I): H 8.408 8.408 8.447 -0.039 RESID 97 (Q): N 118.601 118.601 119.331 -0.730 RESID 97 (Q): HA 3.734 3.734 3.854 -0.120 RESID 97 (Q): CA 59.011 59.011 59.454 -0.443 RESID 97 (Q): CB 28.425 28.425 28.711 -0.286 RESID 97 (Q): H 7.767 7.767 8.281 -0.514 RESID 98 (A): N 121.375 121.375 122.835 -1.460 RESID 98 (A): HA 2.748 2.748 3.882 -1.134 RESID 98 (A): CA 54.408 54.408 55.212 -0.804 RESID 98 (A): CB 20.084 20.084 18.497 1.587 RESID 98 (A): H 7.905 7.905 8.156 -0.251 RESID 99 (L): N 118.409 118.409 119.149 -0.740 RESID 99 (L): HA 3.717 3.717 4.059 -0.342 RESID 99 (L): CA 57.529 57.529 57.332 0.197 RESID 99 (L): CB 40.714 40.714 41.430 -0.716 RESID 99 (L): H 7.938 7.938 8.384 -0.446 RESID 100 (R): N 119.771 119.771 119.511 0.260 RESID 100 (R): HA 4.107 4.107 3.848 0.259 RESID 100 (R): CA 59.182 59.182 59.459 -0.277 RESID 100 (R): CB 30.021 30.021 29.904 0.117 RESID 100 (R): H 8.248 8.248 8.415 -0.167 RESID 101 (A): N 119.288 119.288 119.415 -0.127 RESID 101 (A): HA 3.983 3.983 4.010 -0.027 RESID 101 (A): CA 53.663 53.663 54.128 -0.465 RESID 101 (A): CB 17.946 17.946 18.007 -0.061 RESID 101 (A): H 7.324 7.324 7.344 -0.020 RESID 102 (T): N 105.233 105.233 107.871 -2.638 RESID 102 (T): HA 4.429 4.429 4.111 0.318 RESID 102 (T): CA 60.535 60.535 62.050 -1.516 RESID 102 (T): CB 71.036 71.036 69.419 1.617 RESID 102 (T): H 7.113 7.113 7.747 -0.634 RESID 103 (N): N 119.293 119.293 119.813 -0.520 RESID 103 (N): HA 4.343 4.343 4.314 0.029 RESID 103 (N): CA 54.462 54.462 54.103 0.359 RESID 103 (N): CB 36.960 36.960 37.177 -0.217 RESID 103 (N): H 7.701 7.701 7.990 -0.289 RESID 104 (N): N 108.274 108.274 112.755 -4.481 RESID 104 (N): HA 3.956 3.956 4.387 -0.431 RESID 104 (N): CA 54.757 54.757 54.665 0.092 RESID 104 (N): CB 36.151 36.151 37.130 -0.979 RESID 104 (N): H 9.048 9.048 8.834 0.214 RESID 105 (N): N 118.458 118.458 118.712 -0.254 RESID 105 (N): HA 4.728 4.728 4.714 0.014 RESID 105 (N): CA 53.081 53.081 52.724 0.358 RESID 105 (N): CB 40.405 40.405 39.092 1.313 RESID 105 (N): H 7.061 7.061 7.427 -0.366 RESID 106 (L): N 128.727 128.727 128.359 0.368 RESID 106 (L): HA 3.732 3.732 3.998 -0.266 RESID 106 (L): CA 59.307 59.307 59.247 0.060 RESID 106 (L): CB 42.071 42.071 42.159 -0.088 RESID 106 (L): H 8.718 8.718 8.303 0.415 RESID 107 (E): N 117.325 117.325 118.126 -0.801 RESID 107 (E): HA 3.890 3.890 3.973 -0.083 RESID 107 (E): CA 60.871 60.871 59.855 1.016 RESID 107 (E): CB 28.881 28.881 28.938 -0.057 RESID 107 (E): H 8.390 8.390 8.369 0.021 RESID 108 (R): N 117.912 117.912 119.882 -1.970 RESID 108 (R): HA 4.265 4.265 4.185 0.080 RESID 108 (R): CA 58.748 58.748 58.869 -0.121 RESID 108 (R): CB 30.650 30.650 30.269 0.381 RESID 108 (R): H 8.410 8.410 9.081 -0.671 RESID 109 (A): N 127.124 127.124 123.595 3.529 RESID 109 (A): HA 3.900 3.900 4.118 -0.218 RESID 109 (A): CA 55.518 55.518 55.344 0.174 RESID 109 (A): CB 17.772 17.772 18.367 -0.595 RESID 109 (A): H 9.083 9.083 8.263 0.820 RESID 110 (L): N 118.715 118.715 118.991 -0.276 RESID 110 (L): HA 3.777 3.777 3.801 -0.024 RESID 110 (L): CA 57.997 57.997 58.272 -0.275 RESID 110 (L): CB 40.963 40.963 41.493 -0.530 RESID 110 (L): H 8.215 8.215 8.321 -0.106 RESID 111 (D): N 118.516 118.516 119.958 -1.442 RESID 111 (D): HA 4.484 4.484 4.424 0.060 RESID 111 (D): CA 57.634 57.634 58.181 -0.547 RESID 111 (D): CB 41.026 41.026 41.168 -0.142 RESID 111 (D): H 7.400 7.400 8.383 -0.983 RESID 112 (W): N 122.780 122.780 120.855 1.925 RESID 112 (W): HA 4.097 4.097 4.290 -0.193 RESID 112 (W): CA 62.365 62.365 60.392 1.973 RESID 112 (W): CB 29.490 29.490 29.786 -0.296 RESID 112 (W): H 8.525 8.525 8.386 0.139 RESID 113 (I): N 122.469 122.469 117.992 4.477 RESID 113 (I): HA 3.575 3.575 3.567 0.008 RESID 113 (I): CA 66.239 66.239 64.784 1.455 RESID 113 (I): CB 37.688 37.688 37.311 0.377 RESID 113 (I): H 8.618 8.618 8.363 0.255 RESID 114 (F): N 118.665 118.665 120.185 -1.520 RESID 114 (F): HA 4.386 4.386 4.247 0.139 RESID 114 (F): CA 60.111 60.111 61.092 -0.981 RESID 114 (F): CB 38.344 38.344 39.072 -0.728 RESID 114 (F): H 8.109 8.109 8.820 -0.711 RESID 115 (S): N 111.172 111.172 112.454 -1.282 RESID 115 (S): HA 4.333 4.333 4.272 0.061 RESID 115 (S): CA 58.593 58.593 58.434 0.159 RESID 115 (S): CB 64.067 64.067 63.009 1.058 RESID 115 (S): H 7.723 7.723 7.617 0.106 RESID 116 (H): N 119.686 119.686 119.841 -0.155 RESID 116 (H): HA 4.749 4.749 5.429 -0.680 RESID 116 (H): CA 54.476 54.476 52.849 1.627 RESID 116 (H): CB 27.310 27.310 29.320 -2.010 RESID 116 (H): H 7.407 7.407 7.585 -0.178 RESID 117 (P): HA 4.465 4.465 4.244 0.221 RESID 117 (P): CA 64.170 64.170 65.174 -1.004 RESID 117 (P): CB 31.939 31.939 32.374 -0.436 RESID 118 (E): N 119.986 119.986 114.408 5.578 RESID 118 (E): HA 4.338 4.338 4.369 -0.031 RESID 118 (E): CA 56.440 56.440 56.676 -0.236 RESID 118 (E): CB 29.469 29.469 29.688 -0.219 RESID 118 (E): H 8.667 8.667 8.111 0.556 RESID 119 (F): N 121.581 121.581 121.559 0.022 RESID 119 (F): HA 4.632 4.632 4.675 -0.043 RESID 119 (F): CA 57.981 57.981 58.009 -0.028 RESID 119 (F): CB 39.805 39.805 39.646 0.159 RESID 119 (F): H 8.054 8.054 7.971 0.083 RESID 120 (E): N 123.882 123.882 116.625 7.257 RESID 120 (E): HA 4.273 4.273 4.045 0.228 RESID 120 (E): CA 56.127 56.127 57.287 -1.160 RESID 120 (E): CB 30.789 30.789 29.273 1.516 RESID 120 (E): H 8.264 8.264 8.142 0.122 RESID 121 (E): N 122.504 122.504 120.001 2.503 RESID 121 (E): HA 4.213 4.213 4.495 -0.282 RESID 121 (E): CA 56.634 56.634 55.759 0.875 RESID 121 (E): CB 30.580 30.580 30.304 0.276 RESID 121 (E): H 8.398 8.398 8.435 -0.037 RESID 122 (D): N 121.820 121.820 121.026 0.794 RESID 122 (D): HA 4.627 4.627 4.661 -0.034 RESID 122 (D): CA 54.443 54.443 53.418 1.025 RESID 122 (D): CB 41.237 41.237 42.779 -1.542 RESID 122 (D): H 8.478 8.478 8.326 0.152 RESID 123 (S): N 116.397 116.397 117.725 -1.328 RESID 123 (S): HA 4.392 4.392 4.260 0.132 RESID 123 (S): CA 58.605 58.605 58.602 0.003 RESID 123 (S): CB 64.064 64.064 63.909 0.155 RESID 123 (S): H 8.236 8.236 8.422 -0.186 RESID 124 (D): N 122.070 122.070 125.291 -3.221 RESID 124 (D): HA 4.599 4.599 4.664 -0.065 RESID 124 (D): CA 54.501 54.501 53.771 0.730 RESID 124 (D): CB 41.106 41.106 41.773 -0.667 RESID 124 (D): H 8.378 8.378 8.304 0.074 RESID 125 (F): N 120.274 120.274 121.505 -1.231 RESID 125 (F): HA 4.623 4.623 4.723 -0.100 RESID 125 (F): CA 57.913 57.913 57.336 0.577 RESID 125 (F): CB 39.601 39.601 39.819 -0.218 RESID 125 (F): H 8.049 8.049 8.319 -0.270 N HA C CA CB H RESID 3 (D): -4.338 0.048 ----- -0.812 1.243 -0.495 RESID 4 (E): 5.231 -0.048 ----- -0.114 -0.005 0.799 RESID 5 (S): 0.304 0.005 ----- 0.925 -0.434 0.074 RESID 6 (S): 1.354 -0.098 ----- -0.265 0.213 -0.026 RESID 7 (V): -2.190 -0.634 ----- 1.865 -0.119 -0.207 RESID 8 (M): -1.623 0.287 ----- -1.939 -0.943 0.016 RESID 9 (Q): -0.797 -0.291 ----- 0.905 0.370 -0.069 RESID 10 (L): -1.038 0.280 ----- 0.294 1.117 -0.397 RESID 11 (A): 3.532 0.024 ----- 0.669 -0.731 0.610 RESID 12 (E): 3.493 -0.011 ----- -0.398 -0.584 -0.037 RESID 13 (M): 2.980 -0.591 ----- 0.656 -1.391 -0.168 RESID 14 (G): -4.287 ----- ----- -0.522 ----- 0.002 RESID 15 (F): 0.864 -0.010 ----- 1.802 -1.925 -1.262 RESID 16 (P): ----- -0.016 ----- 0.017 1.611 ----- RESID 17 (L): 1.412 -0.449 ----- 5.578 2.950 0.804 RESID 18 (E): -10.279 0.079 ----- -0.713 -0.833 0.843 RESID 19 (A): -2.188 -0.194 ----- -0.373 -0.036 -1.802 RESID 20 (C): -0.776 -0.382 ----- 2.398 1.504 -0.648 RESID 21 (R): -3.513 -0.229 ----- 0.648 0.315 0.304 RESID 22 (K): -0.820 -0.701 ----- 1.095 -0.182 -0.371 RESID 23 (A): -2.540 -0.395 ----- 0.055 2.210 0.038 RESID 24 (V): -1.730 -0.195 ----- -0.861 0.213 -1.221 RESID 25 (Y): -1.162 -0.234 ----- 0.780 0.073 0.359 RESID 26 (F): -2.209 0.160 ----- -0.180 -1.517 0.745 RESID 27 (T): -3.575 0.492 ----- -2.043 -0.015 -1.085 RESID 28 (G): -2.845 ----- ----- 1.577 ----- -0.127 RESID 29 (N): 4.633 0.119 ----- -0.335 0.007 0.262 RESID 30 (M): 1.675 0.469 ----- -3.320 0.101 0.982 RESID 31 (G): 7.742 ----- ----- -0.827 ----- 0.972 RESID 32 (A): -1.648 -0.326 ----- 0.880 -0.073 0.304 RESID 33 (E): 1.947 -0.228 ----- 1.692 -0.165 -0.274 RESID 34 (V): -3.487 0.205 ----- -1.447 0.322 0.341 RESID 35 (A): 1.641 0.013 ----- -0.036 1.484 -0.478 RESID 36 (F): 0.622 -0.021 ----- -0.258 -0.078 0.630 RESID 37 (N): -2.825 0.199 ----- -0.718 -0.073 -0.982 RESID 38 (W): -2.459 -0.228 ----- 0.654 1.016 -0.374 RESID 39 (I): 1.436 -0.207 ----- 1.235 -1.875 -0.209 RESID 40 (I): -2.025 -0.021 ----- -0.931 -0.556 -0.254 RESID 41 (V): -2.737 0.095 ----- -1.209 0.433 -0.671 RESID 42 (H): -1.331 -0.469 ----- 1.824 0.228 -0.278 RESID 43 (M): -0.300 -1.632 ----- 0.161 0.409 -0.093 RESID 44 (E): 0.363 0.212 ----- 0.044 0.246 0.310 RESID 45 (E): 0.560 -0.075 ----- 1.986 -0.625 0.553 RESID 46 (P): ----- 0.085 ----- -0.095 -0.210 ----- RESID 47 (D): -1.431 -0.050 ----- 0.073 -1.294 -0.074 RESID 48 (F): 3.689 0.175 ----- 2.594 1.555 -0.091 RESID 49 (A): -3.261 -0.100 ----- 0.068 -0.885 1.807 RESID 50 (E): -3.950 0.155 ----- -0.066 -0.240 -0.952 RESID 51 (P): ----- -0.219 ----- 0.541 1.702 ----- RESID 52 (L): 1.736 -0.431 ----- -0.537 0.640 0.841 RESID 53 (T): 4.580 -0.106 ----- -1.522 0.979 0.449 RESID 54 (M): 1.446 -0.152 ----- -1.109 -0.628 0.093 RESID 55 (P): ----- -0.363 ----- 1.351 -1.049 ----- RESID 56 (G): 1.100 ----- ----- 0.554 ----- 0.192 RESID 57 (Y): -3.056 0.019 ----- 2.614 0.724 -0.068 RESID 58 (G): -0.470 ----- ----- 0.356 ----- -0.571 RESID 59 (G): -0.288 ----- ----- 0.092 ----- 0.190 RESID 60 (A): -0.856 -0.040 ----- 0.399 -0.083 0.078 RESID 61 (A): 0.745 -0.393 ----- 1.177 -1.500 0.555 RESID 62 (S): -1.990 -0.108 ----- 0.342 0.387 -0.369 RESID 63 (A): -3.515 -0.344 ----- 0.858 0.617 -0.450 RESID 64 (G): -1.025 ----- ----- -0.416 ----- -0.325 RESID 65 (A): -1.080 -0.366 ----- 1.290 -0.207 0.229 RESID 66 (S): -5.604 -0.077 ----- 0.028 1.516 -0.485 RESID 67 (V): -3.571 0.076 ----- -0.482 0.414 -0.087 RESID 68 (F): 3.962 0.281 ----- 0.400 0.702 0.176 RESID 69 (G): -2.426 ----- ----- 0.738 ----- -0.155 RESID 70 (A): -5.097 -0.114 ----- 1.428 1.464 0.321 RESID 71 (S): -1.542 0.152 ----- -1.738 0.485 0.470 RESID 72 (G): 2.513 ----- ----- 0.919 ----- 0.216 RESID 73 (L): 0.692 0.355 ----- -1.685 1.149 0.042 RESID 74 (D): 1.818 -0.224 ----- 0.835 -2.331 -0.093 RESID 75 (N): -1.202 -0.147 ----- 0.213 -0.341 -0.331 RESID 76 (Q): 0.863 0.031 ----- -0.318 -0.848 0.291 RESID 77 (P): ----- -0.156 ----- -0.671 0.102 ----- RESID 78 (P): ----- 0.007 ----- -0.295 0.324 ----- RESID 79 (E): 0.948 -0.010 ----- -0.756 0.046 0.143 RESID 80 (E): -2.784 0.010 ----- 0.315 -0.472 0.827 RESID 81 (I): -2.306 0.201 ----- -1.127 -1.113 -0.429 RESID 82 (V): 3.345 -0.517 ----- 0.931 0.578 -1.054 RESID 83 (A): -4.793 0.319 ----- -0.944 -0.151 0.479 RESID 84 (I): -0.143 0.143 ----- -0.473 0.065 -0.495 RESID 85 (I): 0.300 0.137 ----- 0.278 0.101 -1.196 RESID 86 (T): -1.795 0.368 ----- -0.218 -0.212 0.845 RESID 87 (S): 3.957 0.086 ----- 1.026 -0.265 0.016 RESID 88 (M): 1.324 0.061 ----- 1.099 0.585 -0.161 RESID 89 (G): 1.653 ----- ----- 0.207 ----- 0.445 RESID 90 (F): -1.103 -0.102 ----- 1.440 -1.457 -0.802 RESID 91 (Q): 0.036 -0.268 ----- 0.873 -1.468 0.378 RESID 92 (R): -3.831 -0.456 ----- 0.215 -0.342 0.207 RESID 93 (N): -2.758 -0.107 ----- 0.471 -0.511 0.539 RESID 94 (Q): 0.905 -0.140 ----- -0.419 0.642 -1.442 RESID 95 (A): -2.312 -0.254 ----- 0.458 1.107 -0.480 RESID 96 (I): -4.051 -0.093 ----- -0.889 -0.147 -0.039 RESID 97 (Q): -0.730 -0.120 ----- -0.443 -0.286 -0.514 RESID 98 (A): -1.460 -1.134 ----- -0.804 1.587 -0.251 RESID 99 (L): -0.740 -0.342 ----- 0.197 -0.716 -0.446 RESID 100 (R): 0.260 0.259 ----- -0.277 0.117 -0.167 RESID 101 (A): -0.127 -0.027 ----- -0.465 -0.061 -0.020 RESID 102 (T): -2.638 0.318 ----- -1.516 1.617 -0.634 RESID 103 (N): -0.520 0.029 ----- 0.359 -0.217 -0.289 RESID 104 (N): -4.481 -0.431 ----- 0.092 -0.979 0.214 RESID 105 (N): -0.254 0.014 ----- 0.358 1.313 -0.366 RESID 106 (L): 0.368 -0.266 ----- 0.060 -0.088 0.415 RESID 107 (E): -0.801 -0.083 ----- 1.016 -0.057 0.021 RESID 108 (R): -1.970 0.080 ----- -0.121 0.381 -0.671 RESID 109 (A): 3.529 -0.218 ----- 0.174 -0.595 0.820 RESID 110 (L): -0.276 -0.024 ----- -0.275 -0.530 -0.106 RESID 111 (D): -1.442 0.060 ----- -0.547 -0.142 -0.983 RESID 112 (W): 1.925 -0.193 ----- 1.973 -0.296 0.139 RESID 113 (I): 4.477 0.008 ----- 1.455 0.377 0.255 RESID 114 (F): -1.520 0.139 ----- -0.981 -0.728 -0.711 RESID 115 (S): -1.282 0.061 ----- 0.159 1.058 0.106 RESID 116 (H): -0.155 -0.680 ----- 1.627 -2.010 -0.178 RESID 117 (P): ----- 0.221 ----- -1.004 -0.436 ----- RESID 118 (E): 5.578 -0.031 ----- -0.236 -0.219 0.556 RESID 119 (F): 0.022 -0.043 ----- -0.028 0.159 0.083 RESID 120 (E): 7.257 0.228 ----- -1.160 1.516 0.122 RESID 121 (E): 2.503 -0.282 ----- 0.875 0.276 -0.037 RESID 122 (D): 0.794 -0.034 ----- 1.025 -1.542 0.152 RESID 123 (S): -1.328 0.132 ----- 0.003 0.155 -0.186 RESID 124 (D): -3.221 -0.065 ----- 0.730 -0.667 0.074 RESID 125 (F): -1.231 -0.100 ----- 0.577 -0.218 -0.270 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 117 Average Difference: 0.493 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 129 Average Difference: 0.071 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 124 Average Difference: -0.184 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 114 Average Difference: -0.047 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 117 Average Difference: 0.052 +/- 0.561 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 123.115 -5.849 RESID 2 (I): HA 3.919 3.919 4.157 -0.238 RESID 2 (I): CA 60.653 60.653 61.664 -1.011 RESID 2 (I): CB 41.029 41.029 38.342 2.687 RESID 2 (I): H 7.746 7.746 7.983 -0.237 RESID 3 (D): N 125.895 125.895 129.542 -3.647 RESID 3 (D): HA 4.606 4.606 4.556 0.050 RESID 3 (D): CA 54.349 54.349 54.249 0.100 RESID 3 (D): CB 41.214 41.214 40.639 0.575 RESID 3 (D): H 8.328 8.328 8.782 -0.454 RESID 4 (E): N 128.620 128.620 124.668 3.952 RESID 4 (E): HA 3.948 3.948 4.155 -0.207 RESID 4 (E): CA 58.981 58.981 58.046 0.935 RESID 4 (E): CB 29.631 29.631 29.443 0.188 RESID 4 (E): H 8.991 8.991 8.115 0.876 RESID 5 (S): N 115.342 115.342 115.928 -0.586 RESID 5 (S): HA 4.254 4.254 4.262 -0.008 RESID 5 (S): CA 61.961 61.961 61.472 0.489 RESID 5 (S): CB 62.222 62.222 62.680 -0.458 RESID 5 (S): H 8.634 8.634 8.335 0.299 RESID 6 (S): N 119.418 119.418 117.970 1.448 RESID 6 (S): HA 4.354 4.354 4.493 -0.139 RESID 6 (S): CA 61.729 61.729 62.271 -0.542 RESID 6 (S): CB 63.366 63.366 63.130 0.236 RESID 6 (S): H 7.670 7.670 8.229 -0.559 RESID 7 (V): N 120.774 120.774 122.546 -1.772 RESID 7 (V): HA 3.234 3.234 3.866 -0.632 RESID 7 (V): CA 67.151 67.151 65.319 1.832 RESID 7 (V): CB 31.792 31.792 31.875 -0.083 RESID 7 (V): H 7.286 7.286 7.523 -0.237 RESID 8 (M): N 116.159 116.159 118.213 -2.054 RESID 8 (M): HA 4.356 4.356 4.048 0.308 RESID 8 (M): CA 57.482 57.482 59.417 -1.935 RESID 8 (M): CB 31.341 31.341 32.379 -1.038 RESID 8 (M): H 8.244 8.244 8.262 -0.018 RESID 9 (Q): N 119.708 119.708 120.020 -0.312 RESID 9 (Q): HA 4.101 4.101 4.338 -0.237 RESID 9 (Q): CA 59.331 59.331 58.503 0.828 RESID 9 (Q): CB 28.880 28.880 28.432 0.448 RESID 9 (Q): H 7.855 7.855 8.074 -0.219 RESID 10 (L): N 118.986 118.986 120.830 -1.844 RESID 10 (L): HA 4.463 4.463 4.118 0.345 RESID 10 (L): CA 57.438 57.438 57.238 0.200 RESID 10 (L): CB 42.943 42.943 41.643 1.300 RESID 10 (L): H 7.432 7.432 7.781 -0.349 RESID 11 (A): N 125.146 125.146 120.575 4.571 RESID 11 (A): HA 4.411 4.411 4.441 -0.030 RESID 11 (A): CA 55.259 55.259 54.506 0.753 RESID 11 (A): CB 17.734 17.734 18.852 -1.118 RESID 11 (A): H 8.797 8.797 8.244 0.553 RESID 12 (E): N 119.871 119.871 116.253 3.618 RESID 12 (E): HA 4.117 4.117 4.169 -0.052 RESID 12 (E): CA 58.473 58.473 58.429 0.044 RESID 12 (E): CB 29.531 29.531 29.943 -0.412 RESID 12 (E): H 8.178 8.178 8.007 0.171 RESID 13 (M): N 116.292 116.292 114.607 1.685 RESID 13 (M): HA 4.296 4.296 4.731 -0.435 RESID 13 (M): CA 56.797 56.797 56.820 -0.023 RESID 13 (M): CB 33.221 33.221 33.339 -0.118 RESID 13 (M): H 7.619 7.619 7.594 0.025 RESID 14 (G): N 104.580 104.580 107.468 -2.888 RESID 14 (G): CA 44.860 44.860 45.532 -0.672 RESID 14 (G): H 7.873 7.873 7.761 0.112 RESID 15 (F): N 118.802 118.802 117.156 1.646 RESID 15 (F): HA 5.017 5.017 5.243 -0.226 RESID 15 (F): CA 56.352 56.352 54.497 1.855 RESID 15 (F): CB 39.395 39.395 41.730 -2.336 RESID 15 (F): H 6.623 6.623 7.525 -0.902 RESID 16 (P): HA 4.530 4.530 4.533 -0.003 RESID 16 (P): CA 63.064 63.064 63.406 -0.342 RESID 16 (P): CB 32.293 32.293 30.270 2.023 RESID 17 (L): N 128.389 128.389 126.043 2.346 RESID 17 (L): HA 3.945 3.945 4.479 -0.534 RESID 17 (L): CA 59.601 59.601 53.787 5.814 RESID 17 (L): CB 42.248 42.248 39.760 2.488 RESID 17 (L): H 9.041 9.041 8.280 0.761 RESID 18 (E): N 114.837 114.837 123.933 -9.096 RESID 18 (E): HA 4.067 4.067 3.810 0.257 RESID 18 (E): CA 59.139 59.139 59.423 -0.284 RESID 18 (E): CB 28.874 28.874 29.653 -0.779 RESID 18 (E): H 9.267 9.267 8.163 1.104 RESID 19 (A): N 119.137 119.137 121.436 -2.299 RESID 19 (A): HA 3.918 3.918 3.614 0.304 RESID 19 (A): CA 54.872 54.872 54.684 0.188 RESID 19 (A): CB 17.972 17.972 17.719 0.253 RESID 19 (A): H 6.838 6.838 8.401 -1.563 RESID 20 (C): N 116.877 116.877 117.487 -0.610 RESID 20 (C): HA 3.891 3.891 4.224 -0.333 RESID 20 (C): CA 63.356 63.356 62.981 0.375 RESID 20 (C): CB 28.018 28.018 27.722 0.296 RESID 20 (C): H 7.610 7.610 8.303 -0.693 RESID 21 (R): N 117.434 117.434 120.664 -3.230 RESID 21 (R): HA 3.696 3.696 3.921 -0.225 RESID 21 (R): CA 60.192 60.192 59.826 0.366 RESID 21 (R): CB 30.175 30.175 30.116 0.059 RESID 21 (R): H 7.965 7.965 7.757 0.208 RESID 22 (K): N 117.667 117.667 117.735 -0.068 RESID 22 (K): HA 3.412 3.412 4.198 -0.786 RESID 22 (K): CA 60.181 60.181 58.934 1.247 RESID 22 (K): CB 32.085 32.085 32.024 0.061 RESID 22 (K): H 7.392 7.392 8.451 -1.059 RESID 23 (A): N 120.670 120.670 123.659 -2.989 RESID 23 (A): HA 3.015 3.015 4.272 -1.257 RESID 23 (A): CA 54.845 54.845 54.835 0.010 RESID 23 (A): CB 19.900 19.900 18.454 1.446 RESID 23 (A): H 8.043 8.043 7.736 0.307 RESID 24 (V): N 117.629 117.629 120.367 -2.738 RESID 24 (V): HA 3.510 3.510 3.624 -0.114 RESID 24 (V): CA 65.665 65.665 66.894 -1.229 RESID 24 (V): CB 32.009 32.009 31.715 0.294 RESID 24 (V): H 7.381 7.381 8.868 -1.487 RESID 25 (Y): N 120.392 120.392 120.713 -0.321 RESID 25 (Y): HA 3.860 3.860 4.059 -0.199 RESID 25 (Y): CA 62.098 62.098 61.661 0.437 RESID 25 (Y): CB 38.735 38.735 38.688 0.047 RESID 25 (Y): H 8.029 8.029 7.816 0.213 RESID 26 (F): N 116.460 116.460 118.696 -2.236 RESID 26 (F): HA 4.181 4.181 4.095 0.086 RESID 26 (F): CA 60.345 60.345 60.391 -0.045 RESID 26 (F): CB 37.917 37.917 39.329 -1.412 RESID 26 (F): H 9.102 9.102 7.957 1.145 RESID 27 (T): N 106.212 106.212 110.084 -3.872 RESID 27 (T): HA 4.477 4.477 3.758 0.719 RESID 27 (T): CA 61.195 61.195 62.951 -1.756 RESID 27 (T): CB 69.061 69.061 69.077 -0.016 RESID 27 (T): H 7.050 7.050 8.141 -1.091 RESID 28 (G): N 107.275 107.275 109.039 -1.764 RESID 28 (G): CA 46.575 46.575 44.684 1.891 RESID 28 (G): H 7.278 7.278 7.157 0.121 RESID 29 (N): N 118.189 118.189 115.312 2.877 RESID 29 (N): HA 4.342 4.342 4.289 0.053 RESID 29 (N): CA 53.614 53.614 53.821 -0.207 RESID 29 (N): CB 37.302 37.302 37.546 -0.244 RESID 29 (N): H 8.704 8.704 8.656 0.048 RESID 30 (M): N 119.241 119.241 116.527 2.714 RESID 30 (M): HA 4.791 4.791 4.410 0.381 RESID 30 (M): CA 53.943 53.943 55.201 -1.258 RESID 30 (M): CB 33.263 33.263 32.907 0.356 RESID 30 (M): H 8.921 8.921 7.638 1.283 RESID 31 (G): N 109.623 109.623 104.087 5.536 RESID 31 (G): CA 44.151 44.151 44.273 -0.122 RESID 31 (G): H 8.349 8.349 7.663 0.686 RESID 32 (A): N 121.096 121.096 124.070 -2.974 RESID 32 (A): HA 3.980 3.980 4.167 -0.187 RESID 32 (A): CA 55.192 55.192 54.204 0.988 RESID 32 (A): CB 19.058 19.058 18.768 0.290 RESID 32 (A): H 8.899 8.899 8.619 0.280 RESID 33 (E): N 119.428 119.428 118.672 0.756 RESID 33 (E): HA 4.095 4.095 4.154 -0.059 RESID 33 (E): CA 60.864 60.864 59.377 1.487 RESID 33 (E): CB 28.661 28.661 28.580 0.081 RESID 33 (E): H 8.705 8.705 8.934 -0.229 RESID 34 (V): N 117.216 117.216 119.912 -2.696 RESID 34 (V): HA 4.062 4.062 3.931 0.131 RESID 34 (V): CA 65.178 65.178 66.227 -1.049 RESID 34 (V): CB 31.684 31.684 31.352 0.333 RESID 34 (V): H 8.178 8.178 7.826 0.352 RESID 35 (A): N 123.635 123.635 122.427 1.208 RESID 35 (A): HA 4.289 4.289 4.342 -0.053 RESID 35 (A): CA 54.787 54.787 54.906 -0.119 RESID 35 (A): CB 19.794 19.794 18.378 1.416 RESID 35 (A): H 7.178 7.178 7.819 -0.641 RESID 36 (F): N 120.976 120.976 120.325 0.651 RESID 36 (F): HA 4.079 4.079 4.137 -0.058 RESID 36 (F): CA 61.339 61.339 61.904 -0.565 RESID 36 (F): CB 38.952 38.952 39.291 -0.339 RESID 36 (F): H 8.832 8.832 9.043 -0.211 RESID 37 (N): N 114.823 114.823 117.773 -2.950 RESID 37 (N): HA 4.318 4.318 4.288 0.030 RESID 37 (N): CA 56.379 56.379 56.686 -0.307 RESID 37 (N): CB 38.288 38.288 38.621 -0.333 RESID 37 (N): H 7.591 7.591 8.543 -0.952 RESID 38 (W): N 119.984 119.984 120.899 -0.915 RESID 38 (W): HA 4.191 4.191 4.509 -0.318 RESID 38 (W): CA 62.279 62.279 60.370 1.909 RESID 38 (W): CB 30.545 30.545 29.964 0.581 RESID 38 (W): H 7.630 7.630 7.995 -0.365 RESID 39 (I): N 121.183 121.183 120.388 0.795 RESID 39 (I): HA 3.647 3.647 3.903 -0.256 RESID 39 (I): CA 65.651 65.651 62.964 2.687 RESID 39 (I): CB 36.375 36.375 38.212 -1.837 RESID 39 (I): H 8.017 8.017 8.013 0.004 RESID 40 (I): N 115.084 115.084 117.607 -2.523 RESID 40 (I): HA 3.665 3.665 3.750 -0.085 RESID 40 (I): CA 63.224 63.224 64.221 -0.997 RESID 40 (I): CB 36.681 36.681 37.155 -0.474 RESID 40 (I): H 7.474 7.474 7.652 -0.178 RESID 41 (V): N 116.045 116.045 118.018 -1.973 RESID 41 (V): HA 3.661 3.661 3.663 -0.002 RESID 41 (V): CA 64.452 64.452 63.702 0.750 RESID 41 (V): CB 32.156 32.156 31.963 0.193 RESID 41 (V): H 7.054 7.054 7.622 -0.568 RESID 42 (H): N 115.595 115.595 116.966 -1.371 RESID 42 (H): HA 4.098 4.098 4.514 -0.416 RESID 42 (H): CA 57.365 57.365 56.618 0.747 RESID 42 (H): CB 28.251 28.251 29.645 -1.394 RESID 42 (H): H 7.353 7.353 7.473 -0.120 RESID 43 (M): N 117.495 117.495 118.373 -0.878 RESID 43 (M): HA 2.064 2.064 4.263 -2.199 RESID 43 (M): CA 57.980 57.980 58.620 -0.640 RESID 43 (M): CB 32.258 32.258 32.173 0.084 RESID 43 (M): H 7.373 7.373 7.626 -0.253 RESID 44 (E): N 116.844 116.844 116.847 -0.003 RESID 44 (E): HA 4.346 4.346 4.047 0.299 RESID 44 (E): CA 55.838 55.838 57.774 -1.936 RESID 44 (E): CB 29.351 29.351 28.922 0.429 RESID 44 (E): H 8.102 8.102 8.180 -0.078 RESID 45 (E): N 121.925 121.925 120.479 1.446 RESID 45 (E): HA 4.426 4.426 4.753 -0.327 RESID 45 (E): CA 55.141 55.141 52.998 2.143 RESID 45 (E): CB 28.513 28.513 29.186 -0.672 RESID 45 (E): H 7.853 7.853 7.826 0.027 RESID 46 (P): HA 4.440 4.440 4.163 0.277 RESID 46 (P): CA 65.070 65.070 65.529 -0.460 RESID 46 (P): CB 31.850 31.850 31.938 -0.088 RESID 47 (D): N 115.051 115.051 115.034 0.017 RESID 47 (D): HA 4.686 4.686 4.595 0.091 RESID 47 (D): CA 52.841 52.841 52.851 -0.010 RESID 47 (D): CB 39.711 39.711 40.303 -0.592 RESID 47 (D): H 8.437 8.437 8.405 0.032 RESID 48 (F): N 122.693 122.693 120.192 2.501 RESID 48 (F): HA 4.522 4.522 4.238 0.284 RESID 48 (F): CA 60.887 60.887 58.477 2.410 RESID 48 (F): CB 40.495 40.495 39.503 0.992 RESID 48 (F): H 7.695 7.695 7.647 0.048 RESID 49 (A): N 117.185 117.185 119.830 -2.645 RESID 49 (A): HA 4.099 4.099 4.332 -0.233 RESID 49 (A): CA 51.211 51.211 51.261 -0.050 RESID 49 (A): CB 19.067 19.067 20.214 -1.147 RESID 49 (A): H 8.643 8.643 7.188 1.455 RESID 50 (E): N 119.707 119.707 119.373 0.334 RESID 50 (E): HA 4.412 4.412 4.732 -0.320 RESID 50 (E): CA 54.755 54.755 53.397 1.358 RESID 50 (E): CB 29.274 29.274 29.779 -0.505 RESID 50 (E): H 7.412 7.412 8.270 -0.858 RESID 51 (P): HA 4.315 4.315 4.193 0.122 RESID 51 (P): CA 62.863 62.863 63.466 -0.603 RESID 51 (P): CB 32.408 32.408 32.225 0.183 RESID 52 (L): N 123.507 123.507 123.987 -0.480 RESID 52 (L): HA 4.210 4.210 4.060 0.150 RESID 52 (L): CA 55.217 55.217 54.017 1.200 RESID 52 (L): CB 42.918 42.918 39.017 3.901 RESID 52 (L): H 8.475 8.475 8.432 0.043 RESID 53 (T): N 119.005 119.005 114.369 4.636 RESID 53 (T): HA 4.292 4.292 4.637 -0.345 RESID 53 (T): CA 61.478 61.478 60.886 0.592 RESID 53 (T): CB 69.752 69.752 70.713 -0.961 RESID 53 (T): H 8.371 8.371 8.306 0.065 RESID 54 (M): N 124.439 124.439 122.547 1.892 RESID 54 (M): HA 4.651 4.651 5.078 -0.427 RESID 54 (M): CA 53.235 53.235 53.303 -0.068 RESID 54 (M): CB 32.605 32.605 32.105 0.500 RESID 54 (M): H 8.264 8.264 8.770 -0.506 RESID 55 (P): HA 4.368 4.368 4.480 -0.112 RESID 55 (P): CA 63.668 63.668 62.901 0.767 RESID 55 (P): CB 32.038 32.038 31.404 0.634 RESID 56 (G): N 109.663 109.663 108.069 1.594 RESID 56 (G): CA 45.314 45.314 44.643 0.671 RESID 56 (G): H 8.461 8.461 7.970 0.491 RESID 57 (Y): N 120.317 120.317 117.089 3.228 RESID 57 (Y): HA 4.528 4.528 4.774 -0.246 RESID 57 (Y): CA 58.132 58.132 55.969 2.163 RESID 57 (Y): CB 38.958 38.958 38.359 0.599 RESID 57 (Y): H 8.033 8.033 8.080 -0.047 RESID 58 (G): N 111.694 111.694 107.390 4.304 RESID 58 (G): CA 45.489 45.489 45.097 0.392 RESID 58 (G): H 8.423 8.423 7.464 0.959 RESID 59 (G): N 108.403 108.403 109.269 -0.866 RESID 59 (G): CA 45.210 45.210 44.550 0.660 RESID 59 (G): H 7.871 7.871 8.182 -0.311 RESID 60 (A): N 123.835 123.835 121.446 2.389 RESID 60 (A): HA 4.294 4.294 4.653 -0.359 RESID 60 (A): CA 52.710 52.710 51.492 1.218 RESID 60 (A): CB 19.353 19.353 20.473 -1.120 RESID 60 (A): H 8.207 8.207 8.063 0.144 RESID 61 (A): N 123.032 123.032 122.888 0.144 RESID 61 (A): HA 4.316 4.316 4.384 -0.068 RESID 61 (A): CA 52.751 52.751 51.391 1.360 RESID 61 (A): CB 19.096 19.096 18.979 0.117 RESID 61 (A): H 8.331 8.331 7.976 0.355 RESID 62 (S): N 114.625 114.625 114.382 0.243 RESID 62 (S): HA 4.406 4.406 4.257 0.149 RESID 62 (S): CA 58.283 58.283 57.769 0.514 RESID 62 (S): CB 63.858 63.858 63.081 0.777 RESID 62 (S): H 8.158 8.158 8.014 0.144 RESID 63 (A): N 125.890 125.890 123.505 2.385 RESID 63 (A): HA 4.314 4.314 4.470 -0.156 RESID 63 (A): CA 52.926 52.926 52.183 0.743 RESID 63 (A): CB 19.216 19.216 19.016 0.200 RESID 63 (A): H 8.294 8.294 8.077 0.217 RESID 64 (G): N 107.980 107.980 109.746 -1.766 RESID 64 (G): CA 45.324 45.324 45.284 0.040 RESID 64 (G): H 8.321 8.321 8.348 -0.027 RESID 65 (A): N 123.524 123.524 125.823 -2.299 RESID 65 (A): HA 4.330 4.330 4.541 -0.211 RESID 65 (A): CA 52.589 52.589 51.539 1.050 RESID 65 (A): CB 19.438 19.438 20.116 -0.678 RESID 65 (A): H 8.088 8.088 8.293 -0.205 RESID 66 (S): N 115.072 115.072 120.124 -5.052 RESID 66 (S): HA 4.442 4.442 4.333 0.109 RESID 66 (S): CA 58.334 58.334 57.478 0.856 RESID 66 (S): CB 63.804 63.804 62.955 0.850 RESID 66 (S): H 8.297 8.297 8.521 -0.224 RESID 67 (V): N 121.228 121.228 126.152 -4.924 RESID 67 (V): HA 4.075 4.075 4.030 0.045 RESID 67 (V): CA 62.417 62.417 62.089 0.328 RESID 67 (V): CB 32.611 32.611 32.306 0.305 RESID 67 (V): H 8.007 8.007 8.162 -0.155 RESID 68 (F): N 123.068 123.068 127.931 -4.863 RESID 68 (F): HA 4.618 4.618 4.453 0.165 RESID 68 (F): CA 57.981 57.981 58.294 -0.313 RESID 68 (F): CB 39.618 39.618 39.227 0.391 RESID 68 (F): H 8.255 8.255 8.871 -0.616 RESID 69 (G): N 110.709 110.709 108.466 2.243 RESID 69 (G): CA 45.339 45.339 45.286 0.053 RESID 69 (G): H 8.234 8.234 8.278 -0.044 RESID 70 (A): N 123.857 123.857 125.018 -1.161 RESID 70 (A): HA 4.348 4.348 4.031 0.317 RESID 70 (A): CA 52.626 52.626 52.559 0.067 RESID 70 (A): CB 19.386 19.386 17.421 1.965 RESID 70 (A): H 8.140 8.140 7.949 0.191 RESID 71 (S): N 115.019 115.019 114.962 0.057 RESID 71 (S): HA 4.441 4.441 4.281 0.160 RESID 71 (S): CA 58.592 58.592 58.962 -0.370 RESID 71 (S): CB 63.975 63.975 63.316 0.659 RESID 71 (S): H 8.379 8.379 8.115 0.264 RESID 72 (G): N 110.640 110.640 116.052 -5.412 RESID 72 (G): CA 45.546 45.546 45.124 0.422 RESID 72 (G): H 8.395 8.395 8.838 -0.443 RESID 73 (L): N 121.191 121.191 122.521 -1.330 RESID 73 (L): HA 4.319 4.319 4.037 0.282 RESID 73 (L): CA 55.292 55.292 55.190 0.102 RESID 73 (L): CB 42.355 42.355 40.171 2.184 RESID 73 (L): H 8.088 8.088 8.070 0.018 RESID 74 (D): N 120.099 120.099 119.467 0.632 RESID 74 (D): HA 4.549 4.549 4.537 0.012 RESID 74 (D): CA 54.451 54.451 55.278 -0.827 RESID 74 (D): CB 41.071 41.071 41.375 -0.304 RESID 74 (D): H 8.312 8.312 8.443 -0.131 RESID 75 (N): N 118.544 118.544 121.195 -2.651 RESID 75 (N): HA 4.627 4.627 4.630 -0.003 RESID 75 (N): CA 53.043 53.043 52.683 0.360 RESID 75 (N): CB 38.723 38.723 38.505 0.217 RESID 75 (N): H 8.254 8.254 8.564 -0.310 RESID 76 (Q): N 121.475 121.475 120.546 0.929 RESID 76 (Q): HA 4.527 4.527 4.403 0.124 RESID 76 (Q): CA 53.613 53.613 53.838 -0.225 RESID 76 (Q): CB 28.697 28.697 29.476 -0.779 RESID 76 (Q): H 8.228 8.228 7.918 0.310 RESID 77 (P): HA 4.566 4.566 4.352 0.214 RESID 77 (P): CA 61.219 61.219 62.152 -0.933 RESID 77 (P): CB 31.453 31.453 31.291 0.161 RESID 78 (P): HA 4.449 4.449 4.467 -0.018 RESID 78 (P): CA 62.743 62.743 63.018 -0.275 RESID 78 (P): CB 32.168 32.168 31.957 0.211 RESID 79 (E): N 127.716 127.716 126.397 1.319 RESID 79 (E): HA 3.843 3.843 3.840 0.003 RESID 79 (E): CA 59.074 59.074 59.868 -0.794 RESID 79 (E): CB 28.921 28.921 28.825 0.096 RESID 79 (E): H 9.073 9.073 8.891 0.182 RESID 80 (E): N 117.579 117.579 120.215 -2.636 RESID 80 (E): HA 4.120 4.120 4.150 -0.030 RESID 80 (E): CA 59.468 59.468 58.937 0.531 RESID 80 (E): CB 28.680 28.680 28.511 0.169 RESID 80 (E): H 9.604 9.604 8.940 0.664 RESID 81 (I): N 117.488 117.488 121.196 -3.708 RESID 81 (I): HA 4.068 4.068 3.862 0.206 RESID 81 (I): CA 63.261 63.261 64.393 -1.132 RESID 81 (I): CB 37.248 37.248 37.917 -0.669 RESID 81 (I): H 7.172 7.172 7.236 -0.064 RESID 82 (V): N 121.739 121.739 118.059 3.680 RESID 82 (V): HA 3.143 3.143 3.656 -0.513 RESID 82 (V): CA 67.507 67.507 66.524 0.983 RESID 82 (V): CB 31.816 31.816 31.251 0.565 RESID 82 (V): H 7.591 7.591 8.584 -0.993 RESID 83 (A): N 118.311 118.311 122.981 -4.670 RESID 83 (A): HA 4.341 4.341 4.014 0.327 RESID 83 (A): CA 54.186 54.186 55.118 -0.932 RESID 83 (A): CB 18.026 18.026 18.230 -0.204 RESID 83 (A): H 8.260 8.260 7.767 0.493 RESID 84 (I): N 119.780 119.780 119.471 0.309 RESID 84 (I): HA 3.737 3.737 3.597 0.140 RESID 84 (I): CA 65.095 65.095 65.553 -0.458 RESID 84 (I): CB 38.070 38.070 37.995 0.076 RESID 84 (I): H 7.298 7.298 7.861 -0.563 RESID 85 (I): N 119.424 119.424 119.317 0.107 RESID 85 (I): HA 3.884 3.884 3.752 0.132 RESID 85 (I): CA 66.207 66.207 65.971 0.236 RESID 85 (I): CB 38.043 38.043 37.940 0.103 RESID 85 (I): H 7.426 7.426 8.638 -1.212 RESID 86 (T): N 112.538 112.538 114.330 -1.792 RESID 86 (T): HA 4.669 4.669 4.327 0.342 RESID 86 (T): CA 64.995 64.995 65.255 -0.260 RESID 86 (T): CB 68.293 68.293 68.570 -0.277 RESID 86 (T): H 9.097 9.097 8.232 0.865 RESID 87 (S): N 120.681 120.681 116.745 3.936 RESID 87 (S): HA 4.397 4.397 4.316 0.081 RESID 87 (S): CA 61.715 61.715 60.407 1.308 RESID 87 (S): CB 62.804 62.804 63.078 -0.274 RESID 87 (S): H 8.250 8.250 8.105 0.145 RESID 88 (M): N 119.753 119.753 117.981 1.772 RESID 88 (M): HA 4.399 4.399 4.295 0.104 RESID 88 (M): CA 56.596 56.596 55.938 0.658 RESID 88 (M): CB 33.330 33.330 32.769 0.561 RESID 88 (M): H 7.550 7.550 7.948 -0.398 RESID 89 (G): N 105.282 105.282 103.319 1.963 RESID 89 (G): CA 44.767 44.767 44.618 0.149 RESID 89 (G): H 7.866 7.866 7.496 0.370 RESID 90 (F): N 118.182 118.182 120.960 -2.778 RESID 90 (F): HA 4.721 4.721 4.822 -0.101 RESID 90 (F): CA 57.670 57.670 56.462 1.208 RESID 90 (F): CB 39.706 39.706 40.314 -0.608 RESID 90 (F): H 6.675 6.675 7.567 -0.892 RESID 91 (Q): N 118.581 118.581 118.023 0.558 RESID 91 (Q): HA 4.356 4.356 4.640 -0.284 RESID 91 (Q): CA 55.485 55.485 54.571 0.914 RESID 91 (Q): CB 29.969 29.969 31.464 -1.495 RESID 91 (Q): H 8.854 8.854 8.608 0.246 RESID 92 (R): N 124.037 124.037 128.116 -4.079 RESID 92 (R): HA 3.624 3.624 4.090 -0.466 RESID 92 (R): CA 60.847 60.847 60.632 0.215 RESID 92 (R): CB 29.579 29.579 29.891 -0.312 RESID 92 (R): H 9.124 9.124 8.947 0.177 RESID 93 (N): N 115.060 115.060 117.454 -2.394 RESID 93 (N): HA 4.395 4.395 4.459 -0.064 RESID 93 (N): CA 56.562 56.562 56.331 0.231 RESID 93 (N): CB 37.059 37.059 37.877 -0.818 RESID 93 (N): H 9.117 9.117 8.624 0.493 RESID 94 (Q): N 119.980 119.980 120.179 -0.199 RESID 94 (Q): HA 3.933 3.933 4.159 -0.226 RESID 94 (Q): CA 58.775 58.775 58.880 -0.105 RESID 94 (Q): CB 29.075 29.075 28.231 0.844 RESID 94 (Q): H 7.033 7.033 8.495 -1.462 RESID 95 (A): N 120.823 120.823 122.469 -1.646 RESID 95 (A): HA 3.761 3.761 3.998 -0.237 RESID 95 (A): CA 55.680 55.680 55.282 0.398 RESID 95 (A): CB 19.601 19.601 18.452 1.149 RESID 95 (A): H 7.996 7.996 8.485 -0.489 RESID 96 (I): N 116.250 116.250 119.948 -3.698 RESID 96 (I): HA 3.420 3.420 3.518 -0.098 RESID 96 (I): CA 65.611 65.611 66.058 -0.447 RESID 96 (I): CB 37.869 37.869 37.902 -0.033 RESID 96 (I): H 8.408 8.408 8.380 0.028 RESID 97 (Q): N 118.601 118.601 119.331 -0.730 RESID 97 (Q): HA 3.734 3.734 3.745 -0.011 RESID 97 (Q): CA 59.011 59.011 59.323 -0.312 RESID 97 (Q): CB 28.425 28.425 28.642 -0.218 RESID 97 (Q): H 7.767 7.767 8.237 -0.470 RESID 98 (A): N 121.375 121.375 122.569 -1.194 RESID 98 (A): HA 2.748 2.748 3.352 -0.604 RESID 98 (A): CA 54.408 54.408 55.015 -0.607 RESID 98 (A): CB 20.084 20.084 18.480 1.604 RESID 98 (A): H 7.905 7.905 8.214 -0.309 RESID 99 (L): N 118.409 118.409 118.957 -0.548 RESID 99 (L): HA 3.717 3.717 4.047 -0.330 RESID 99 (L): CA 57.529 57.529 57.272 0.257 RESID 99 (L): CB 40.714 40.714 41.393 -0.679 RESID 99 (L): H 7.938 7.938 8.374 -0.436 RESID 100 (R): N 119.771 119.771 119.618 0.153 RESID 100 (R): HA 4.107 4.107 3.853 0.254 RESID 100 (R): CA 59.182 59.182 59.381 -0.199 RESID 100 (R): CB 30.021 30.021 29.852 0.169 RESID 100 (R): H 8.248 8.248 8.225 0.023 RESID 101 (A): N 119.288 119.288 119.445 -0.157 RESID 101 (A): HA 3.983 3.983 4.077 -0.094 RESID 101 (A): CA 53.663 53.663 54.249 -0.586 RESID 101 (A): CB 17.946 17.946 18.141 -0.195 RESID 101 (A): H 7.324 7.324 7.223 0.101 RESID 102 (T): N 105.233 105.233 107.513 -2.280 RESID 102 (T): HA 4.429 4.429 4.225 0.204 RESID 102 (T): CA 60.535 60.535 62.511 -1.976 RESID 102 (T): CB 71.036 71.036 69.537 1.499 RESID 102 (T): H 7.113 7.113 7.762 -0.649 RESID 103 (N): N 119.293 119.293 118.007 1.286 RESID 103 (N): HA 4.343 4.343 4.361 -0.018 RESID 103 (N): CA 54.462 54.462 54.176 0.286 RESID 103 (N): CB 36.960 36.960 37.137 -0.177 RESID 103 (N): H 7.701 7.701 7.901 -0.200 RESID 104 (N): N 108.274 108.274 112.020 -3.746 RESID 104 (N): HA 3.956 3.956 4.385 -0.429 RESID 104 (N): CA 54.757 54.757 54.694 0.063 RESID 104 (N): CB 36.151 36.151 37.283 -1.132 RESID 104 (N): H 9.048 9.048 8.863 0.185 RESID 105 (N): N 118.458 118.458 118.808 -0.350 RESID 105 (N): HA 4.728 4.728 4.697 0.031 RESID 105 (N): CA 53.081 53.081 52.847 0.234 RESID 105 (N): CB 40.405 40.405 39.035 1.370 RESID 105 (N): H 7.061 7.061 7.462 -0.401 RESID 106 (L): N 128.727 128.727 128.242 0.485 RESID 106 (L): HA 3.732 3.732 3.990 -0.258 RESID 106 (L): CA 59.307 59.307 59.206 0.101 RESID 106 (L): CB 42.071 42.071 42.138 -0.067 RESID 106 (L): H 8.718 8.718 8.238 0.480 RESID 107 (E): N 117.325 117.325 117.944 -0.619 RESID 107 (E): HA 3.890 3.890 3.944 -0.054 RESID 107 (E): CA 60.871 60.871 59.798 1.073 RESID 107 (E): CB 28.881 28.881 28.921 -0.040 RESID 107 (E): H 8.390 8.390 8.390 -0.000 RESID 108 (R): N 117.912 117.912 119.742 -1.830 RESID 108 (R): HA 4.265 4.265 4.182 0.083 RESID 108 (R): CA 58.748 58.748 58.782 -0.034 RESID 108 (R): CB 30.650 30.650 30.261 0.389 RESID 108 (R): H 8.410 8.410 8.760 -0.350 RESID 109 (A): N 127.124 127.124 123.661 3.463 RESID 109 (A): HA 3.900 3.900 4.119 -0.219 RESID 109 (A): CA 55.518 55.518 55.344 0.174 RESID 109 (A): CB 17.772 17.772 18.331 -0.559 RESID 109 (A): H 9.083 9.083 8.229 0.854 RESID 110 (L): N 118.715 118.715 118.790 -0.075 RESID 110 (L): HA 3.777 3.777 3.811 -0.034 RESID 110 (L): CA 57.997 57.997 58.150 -0.153 RESID 110 (L): CB 40.963 40.963 41.353 -0.390 RESID 110 (L): H 8.215 8.215 8.188 0.027 RESID 111 (D): N 118.516 118.516 120.012 -1.496 RESID 111 (D): HA 4.484 4.484 4.386 0.098 RESID 111 (D): CA 57.634 57.634 58.222 -0.589 RESID 111 (D): CB 41.026 41.026 41.044 -0.018 RESID 111 (D): H 7.400 7.400 8.117 -0.717 RESID 112 (W): N 122.780 122.780 121.814 0.966 RESID 112 (W): HA 4.097 4.097 4.308 -0.211 RESID 112 (W): CA 62.365 62.365 61.209 1.157 RESID 112 (W): CB 29.490 29.490 29.754 -0.264 RESID 112 (W): H 8.525 8.525 8.297 0.228 RESID 113 (I): N 122.469 122.469 117.970 4.499 RESID 113 (I): HA 3.575 3.575 3.621 -0.046 RESID 113 (I): CA 66.239 66.239 64.731 1.508 RESID 113 (I): CB 37.688 37.688 37.459 0.229 RESID 113 (I): H 8.618 8.618 8.644 -0.026 RESID 114 (F): N 118.665 118.665 120.625 -1.960 RESID 114 (F): HA 4.386 4.386 4.238 0.148 RESID 114 (F): CA 60.111 60.111 60.292 -0.181 RESID 114 (F): CB 38.344 38.344 39.422 -1.078 RESID 114 (F): H 8.109 8.109 8.278 -0.169 RESID 115 (S): N 111.172 111.172 112.533 -1.361 RESID 115 (S): HA 4.333 4.333 4.003 0.330 RESID 115 (S): CA 58.593 58.593 58.827 -0.234 RESID 115 (S): CB 64.067 64.067 62.961 1.106 RESID 115 (S): H 7.723 7.723 7.551 0.172 RESID 116 (H): N 119.686 119.686 120.169 -0.483 RESID 116 (H): HA 4.749 4.749 5.052 -0.303 RESID 116 (H): CA 54.476 54.476 53.296 1.180 RESID 116 (H): CB 27.310 27.310 29.206 -1.896 RESID 116 (H): H 7.407 7.407 7.221 0.186 RESID 117 (P): HA 4.465 4.465 4.105 0.360 RESID 117 (P): CA 64.170 64.170 65.348 -1.178 RESID 117 (P): CB 31.939 31.939 32.048 -0.109 RESID 118 (E): N 119.986 119.986 113.837 6.149 RESID 118 (E): HA 4.338 4.338 4.397 -0.059 RESID 118 (E): CA 56.440 56.440 56.663 -0.223 RESID 118 (E): CB 29.469 29.469 30.891 -1.422 RESID 118 (E): H 8.667 8.667 8.519 0.148 RESID 119 (F): N 121.581 121.581 122.172 -0.591 RESID 119 (F): HA 4.632 4.632 4.744 -0.112 RESID 119 (F): CA 57.981 57.981 57.938 0.043 RESID 119 (F): CB 39.805 39.805 39.310 0.495 RESID 119 (F): H 8.054 8.054 7.916 0.138 RESID 120 (E): N 123.882 123.882 117.715 6.167 RESID 120 (E): HA 4.273 4.273 3.914 0.359 RESID 120 (E): CA 56.127 56.127 57.539 -1.413 RESID 120 (E): CB 30.789 30.789 29.070 1.719 RESID 120 (E): H 8.264 8.264 8.487 -0.223 RESID 121 (E): N 122.504 122.504 119.804 2.700 RESID 121 (E): HA 4.213 4.213 4.443 -0.230 RESID 121 (E): CA 56.634 56.634 55.619 1.015 RESID 121 (E): CB 30.580 30.580 30.814 -0.234 RESID 121 (E): H 8.398 8.398 8.240 0.158 RESID 122 (D): N 121.820 121.820 120.281 1.539 RESID 122 (D): HA 4.627 4.627 4.479 0.148 RESID 122 (D): CA 54.443 54.443 54.250 0.193 RESID 122 (D): CB 41.237 41.237 40.569 0.668 RESID 122 (D): H 8.478 8.478 8.283 0.195 RESID 123 (S): N 116.397 116.397 116.343 0.054 RESID 123 (S): HA 4.392 4.392 4.714 -0.322 RESID 123 (S): CA 58.605 58.605 57.592 1.013 RESID 123 (S): CB 64.064 64.064 65.560 -1.496 RESID 123 (S): H 8.236 8.236 8.072 0.164 RESID 124 (D): N 122.070 122.070 120.722 1.348 RESID 124 (D): HA 4.599 4.599 4.510 0.089 RESID 124 (D): CA 54.501 54.501 54.064 0.437 RESID 124 (D): CB 41.106 41.106 40.436 0.670 RESID 124 (D): H 8.378 8.378 8.617 -0.239 RESID 125 (F): N 120.274 120.274 120.736 -0.462 RESID 125 (F): HA 4.623 4.623 4.755 -0.132 RESID 125 (F): CA 57.913 57.913 57.261 0.652 RESID 125 (F): CB 39.601 39.601 38.509 1.092 RESID 125 (F): H 8.049 8.049 7.994 0.055 N HA C CA CB H RESID 3 (D): -3.647 0.050 ----- 0.100 0.575 -0.454 RESID 4 (E): 3.952 -0.207 ----- 0.935 0.188 0.876 RESID 5 (S): -0.586 -0.008 ----- 0.489 -0.458 0.299 RESID 6 (S): 1.448 -0.139 ----- -0.542 0.236 -0.559 RESID 7 (V): -1.772 -0.632 ----- 1.832 -0.083 -0.237 RESID 8 (M): -2.054 0.308 ----- -1.935 -1.038 -0.018 RESID 9 (Q): -0.312 -0.237 ----- 0.828 0.448 -0.219 RESID 10 (L): -1.844 0.345 ----- 0.200 1.300 -0.349 RESID 11 (A): 4.571 -0.030 ----- 0.753 -1.118 0.553 RESID 12 (E): 3.618 -0.052 ----- 0.044 -0.412 0.171 RESID 13 (M): 1.685 -0.435 ----- -0.023 -0.118 0.025 RESID 14 (G): -2.888 ----- ----- -0.672 ----- 0.112 RESID 15 (F): 1.646 -0.226 ----- 1.855 -2.336 -0.902 RESID 16 (P): ----- -0.003 ----- -0.342 2.023 ----- RESID 17 (L): 2.346 -0.534 ----- 5.814 2.488 0.761 RESID 18 (E): -9.096 0.257 ----- -0.284 -0.779 1.104 RESID 19 (A): -2.299 0.304 ----- 0.188 0.253 -1.563 RESID 20 (C): -0.610 -0.333 ----- 0.375 0.296 -0.693 RESID 21 (R): -3.230 -0.225 ----- 0.366 0.059 0.208 RESID 22 (K): -0.068 -0.786 ----- 1.247 0.061 -1.059 RESID 23 (A): -2.989 -1.257 ----- 0.010 1.446 0.307 RESID 24 (V): -2.738 -0.114 ----- -1.229 0.294 -1.487 RESID 25 (Y): -0.321 -0.199 ----- 0.437 0.047 0.213 RESID 26 (F): -2.236 0.086 ----- -0.045 -1.412 1.145 RESID 27 (T): -3.872 0.719 ----- -1.756 -0.016 -1.091 RESID 28 (G): -1.764 ----- ----- 1.891 ----- 0.121 RESID 29 (N): 2.877 0.053 ----- -0.207 -0.244 0.048 RESID 30 (M): 2.714 0.381 ----- -1.258 0.356 1.283 RESID 31 (G): 5.536 ----- ----- -0.122 ----- 0.686 RESID 32 (A): -2.974 -0.187 ----- 0.988 0.290 0.280 RESID 33 (E): 0.756 -0.059 ----- 1.487 0.081 -0.229 RESID 34 (V): -2.696 0.131 ----- -1.049 0.333 0.352 RESID 35 (A): 1.208 -0.053 ----- -0.119 1.416 -0.641 RESID 36 (F): 0.651 -0.058 ----- -0.565 -0.339 -0.211 RESID 37 (N): -2.950 0.030 ----- -0.307 -0.333 -0.952 RESID 38 (W): -0.915 -0.318 ----- 1.909 0.581 -0.365 RESID 39 (I): 0.795 -0.256 ----- 2.687 -1.837 0.004 RESID 40 (I): -2.523 -0.085 ----- -0.997 -0.474 -0.178 RESID 41 (V): -1.973 -0.002 ----- 0.750 0.193 -0.568 RESID 42 (H): -1.371 -0.416 ----- 0.747 -1.394 -0.120 RESID 43 (M): -0.878 -2.199 ----- -0.640 0.084 -0.253 RESID 44 (E): -0.003 0.299 ----- -1.936 0.429 -0.078 RESID 45 (E): 1.446 -0.327 ----- 2.143 -0.672 0.027 RESID 46 (P): ----- 0.277 ----- -0.460 -0.088 ----- RESID 47 (D): 0.017 0.091 ----- -0.010 -0.592 0.032 RESID 48 (F): 2.501 0.284 ----- 2.410 0.992 0.048 RESID 49 (A): -2.645 -0.233 ----- -0.050 -1.147 1.455 RESID 50 (E): 0.334 -0.320 ----- 1.358 -0.505 -0.858 RESID 51 (P): ----- 0.122 ----- -0.603 0.183 ----- RESID 52 (L): -0.480 0.150 ----- 1.200 3.901 0.043 RESID 53 (T): 4.636 -0.345 ----- 0.592 -0.961 0.065 RESID 54 (M): 1.892 -0.427 ----- -0.068 0.500 -0.506 RESID 55 (P): ----- -0.112 ----- 0.767 0.634 ----- RESID 56 (G): 1.594 ----- ----- 0.671 ----- 0.491 RESID 57 (Y): 3.228 -0.246 ----- 2.163 0.599 -0.047 RESID 58 (G): 4.304 ----- ----- 0.392 ----- 0.959 RESID 59 (G): -0.866 ----- ----- 0.660 ----- -0.311 RESID 60 (A): 2.389 -0.359 ----- 1.218 -1.120 0.144 RESID 61 (A): 0.144 -0.068 ----- 1.360 0.117 0.355 RESID 62 (S): 0.243 0.149 ----- 0.514 0.777 0.144 RESID 63 (A): 2.385 -0.156 ----- 0.743 0.200 0.217 RESID 64 (G): -1.766 ----- ----- 0.040 ----- -0.027 RESID 65 (A): -2.299 -0.211 ----- 1.050 -0.678 -0.205 RESID 66 (S): -5.052 0.109 ----- 0.856 0.850 -0.224 RESID 67 (V): -4.924 0.045 ----- 0.328 0.305 -0.155 RESID 68 (F): -4.863 0.165 ----- -0.313 0.391 -0.616 RESID 69 (G): 2.243 ----- ----- 0.053 ----- -0.044 RESID 70 (A): -1.161 0.317 ----- 0.067 1.965 0.191 RESID 71 (S): 0.057 0.160 ----- -0.370 0.659 0.264 RESID 72 (G): -5.412 ----- ----- 0.422 ----- -0.443 RESID 73 (L): -1.330 0.282 ----- 0.102 2.184 0.018 RESID 74 (D): 0.632 0.012 ----- -0.827 -0.304 -0.131 RESID 75 (N): -2.651 -0.003 ----- 0.360 0.217 -0.310 RESID 76 (Q): 0.929 0.124 ----- -0.225 -0.779 0.310 RESID 77 (P): ----- 0.214 ----- -0.933 0.161 ----- RESID 78 (P): ----- -0.018 ----- -0.275 0.211 ----- RESID 79 (E): 1.319 0.003 ----- -0.794 0.096 0.182 RESID 80 (E): -2.636 -0.030 ----- 0.531 0.169 0.664 RESID 81 (I): -3.708 0.206 ----- -1.132 -0.669 -0.064 RESID 82 (V): 3.680 -0.513 ----- 0.983 0.565 -0.993 RESID 83 (A): -4.670 0.327 ----- -0.932 -0.204 0.493 RESID 84 (I): 0.309 0.140 ----- -0.458 0.076 -0.563 RESID 85 (I): 0.107 0.132 ----- 0.236 0.103 -1.212 RESID 86 (T): -1.792 0.342 ----- -0.260 -0.277 0.865 RESID 87 (S): 3.936 0.081 ----- 1.308 -0.274 0.145 RESID 88 (M): 1.772 0.104 ----- 0.658 0.561 -0.398 RESID 89 (G): 1.963 ----- ----- 0.149 ----- 0.370 RESID 90 (F): -2.778 -0.101 ----- 1.208 -0.608 -0.892 RESID 91 (Q): 0.558 -0.284 ----- 0.914 -1.495 0.246 RESID 92 (R): -4.079 -0.466 ----- 0.215 -0.312 0.177 RESID 93 (N): -2.394 -0.064 ----- 0.231 -0.818 0.493 RESID 94 (Q): -0.199 -0.226 ----- -0.105 0.844 -1.462 RESID 95 (A): -1.646 -0.237 ----- 0.398 1.149 -0.489 RESID 96 (I): -3.698 -0.098 ----- -0.447 -0.033 0.028 RESID 97 (Q): -0.730 -0.011 ----- -0.312 -0.218 -0.470 RESID 98 (A): -1.194 -0.604 ----- -0.607 1.604 -0.309 RESID 99 (L): -0.548 -0.330 ----- 0.257 -0.679 -0.436 RESID 100 (R): 0.153 0.254 ----- -0.199 0.169 0.023 RESID 101 (A): -0.157 -0.094 ----- -0.586 -0.195 0.101 RESID 102 (T): -2.280 0.204 ----- -1.976 1.499 -0.649 RESID 103 (N): 1.286 -0.018 ----- 0.286 -0.177 -0.200 RESID 104 (N): -3.746 -0.429 ----- 0.063 -1.132 0.185 RESID 105 (N): -0.350 0.031 ----- 0.234 1.370 -0.401 RESID 106 (L): 0.485 -0.258 ----- 0.101 -0.067 0.480 RESID 107 (E): -0.619 -0.054 ----- 1.073 -0.040 -0.000 RESID 108 (R): -1.830 0.083 ----- -0.034 0.389 -0.350 RESID 109 (A): 3.463 -0.219 ----- 0.174 -0.559 0.854 RESID 110 (L): -0.075 -0.034 ----- -0.153 -0.390 0.027 RESID 111 (D): -1.496 0.098 ----- -0.589 -0.018 -0.717 RESID 112 (W): 0.966 -0.211 ----- 1.157 -0.264 0.228 RESID 113 (I): 4.499 -0.046 ----- 1.508 0.229 -0.026 RESID 114 (F): -1.960 0.148 ----- -0.181 -1.078 -0.169 RESID 115 (S): -1.361 0.330 ----- -0.234 1.106 0.172 RESID 116 (H): -0.483 -0.303 ----- 1.180 -1.896 0.186 RESID 117 (P): ----- 0.360 ----- -1.178 -0.109 ----- RESID 118 (E): 6.149 -0.059 ----- -0.223 -1.422 0.148 RESID 119 (F): -0.591 -0.112 ----- 0.043 0.495 0.138 RESID 120 (E): 6.167 0.359 ----- -1.413 1.719 -0.223 RESID 121 (E): 2.700 -0.230 ----- 1.015 -0.234 0.158 RESID 122 (D): 1.539 0.148 ----- 0.193 0.668 0.195 RESID 123 (S): 0.054 -0.322 ----- 1.013 -1.496 0.164 RESID 124 (D): 1.348 0.089 ----- 0.437 0.670 -0.239 RESID 125 (F): -0.462 -0.132 ----- 0.652 1.092 0.055 DATA CS_STAT_INFO N RMS: 2.704 ppm Count: 117 Average Difference: 0.326 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 129 Average Difference: 0.046 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 124 Average Difference: -0.247 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 114 Average Difference: -0.102 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 117 Average Difference: 0.056 +/- 0.544 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 119.930 -2.664 RESID 2 (I): HA 3.919 3.919 3.787 0.132 RESID 2 (I): CA 60.653 60.653 61.501 -0.848 RESID 2 (I): CB 41.029 41.029 37.668 3.361 RESID 2 (I): H 7.746 7.746 8.479 -0.733 RESID 3 (D): N 125.895 125.895 124.874 1.021 RESID 3 (D): HA 4.606 4.606 4.455 0.151 RESID 3 (D): CA 54.349 54.349 54.773 -0.424 RESID 3 (D): CB 41.214 41.214 40.813 0.401 RESID 3 (D): H 8.328 8.328 8.637 -0.309 RESID 4 (E): N 128.620 128.620 125.565 3.055 RESID 4 (E): HA 3.948 3.948 4.118 -0.170 RESID 4 (E): CA 58.981 58.981 58.348 0.633 RESID 4 (E): CB 29.631 29.631 29.423 0.208 RESID 4 (E): H 8.991 8.991 8.219 0.772 RESID 5 (S): N 115.342 115.342 116.247 -0.905 RESID 5 (S): HA 4.254 4.254 4.173 0.081 RESID 5 (S): CA 61.961 61.961 62.017 -0.056 RESID 5 (S): CB 62.222 62.222 62.720 -0.498 RESID 5 (S): H 8.634 8.634 8.377 0.257 RESID 6 (S): N 119.418 119.418 117.619 1.799 RESID 6 (S): HA 4.354 4.354 4.234 0.120 RESID 6 (S): CA 61.729 61.729 61.995 -0.266 RESID 6 (S): CB 63.366 63.366 63.049 0.317 RESID 6 (S): H 7.670 7.670 8.095 -0.425 RESID 7 (V): N 120.774 120.774 122.818 -2.044 RESID 7 (V): HA 3.234 3.234 3.876 -0.642 RESID 7 (V): CA 67.151 67.151 65.179 1.972 RESID 7 (V): CB 31.792 31.792 31.871 -0.079 RESID 7 (V): H 7.286 7.286 7.671 -0.385 RESID 8 (M): N 116.159 116.159 118.136 -1.977 RESID 8 (M): HA 4.356 4.356 4.012 0.344 RESID 8 (M): CA 57.482 57.482 59.534 -2.052 RESID 8 (M): CB 31.341 31.341 32.112 -0.771 RESID 8 (M): H 8.244 8.244 8.411 -0.167 RESID 9 (Q): N 119.708 119.708 119.174 0.534 RESID 9 (Q): HA 4.101 4.101 4.150 -0.049 RESID 9 (Q): CA 59.331 59.331 58.639 0.692 RESID 9 (Q): CB 28.880 28.880 28.810 0.070 RESID 9 (Q): H 7.855 7.855 7.737 0.118 RESID 10 (L): N 118.986 118.986 120.118 -1.132 RESID 10 (L): HA 4.463 4.463 4.181 0.282 RESID 10 (L): CA 57.438 57.438 57.481 -0.043 RESID 10 (L): CB 42.943 42.943 41.770 1.173 RESID 10 (L): H 7.432 7.432 7.681 -0.249 RESID 11 (A): N 125.146 125.146 121.720 3.426 RESID 11 (A): HA 4.411 4.411 4.607 -0.196 RESID 11 (A): CA 55.259 55.259 54.397 0.862 RESID 11 (A): CB 17.734 17.734 18.965 -1.231 RESID 11 (A): H 8.797 8.797 8.314 0.483 RESID 12 (E): N 119.871 119.871 118.435 1.436 RESID 12 (E): HA 4.117 4.117 4.059 0.058 RESID 12 (E): CA 58.473 58.473 59.049 -0.576 RESID 12 (E): CB 29.531 29.531 29.491 0.040 RESID 12 (E): H 8.178 8.178 8.567 -0.389 RESID 13 (M): N 116.292 116.292 114.331 1.961 RESID 13 (M): HA 4.296 4.296 5.123 -0.827 RESID 13 (M): CA 56.797 56.797 55.441 1.356 RESID 13 (M): CB 33.221 33.221 33.859 -0.638 RESID 13 (M): H 7.619 7.619 7.382 0.237 RESID 14 (G): N 104.580 104.580 108.529 -3.949 RESID 14 (G): CA 44.860 44.860 45.461 -0.601 RESID 14 (G): H 7.873 7.873 7.514 0.359 RESID 15 (F): N 118.802 118.802 118.262 0.540 RESID 15 (F): HA 5.017 5.017 4.373 0.644 RESID 15 (F): CA 56.352 56.352 57.681 -1.329 RESID 15 (F): CB 39.395 39.395 38.721 0.674 RESID 15 (F): H 6.623 6.623 7.893 -1.270 RESID 16 (P): HA 4.530 4.530 4.611 -0.081 RESID 16 (P): CA 63.064 63.064 63.186 -0.122 RESID 16 (P): CB 32.293 32.293 31.091 1.202 RESID 17 (L): N 128.389 128.389 126.605 1.784 RESID 17 (L): HA 3.945 3.945 4.387 -0.442 RESID 17 (L): CA 59.601 59.601 54.310 5.291 RESID 17 (L): CB 42.248 42.248 39.927 2.321 RESID 17 (L): H 9.041 9.041 8.167 0.874 RESID 18 (E): N 114.837 114.837 123.643 -8.806 RESID 18 (E): HA 4.067 4.067 3.985 0.082 RESID 18 (E): CA 59.139 59.139 59.621 -0.482 RESID 18 (E): CB 28.874 28.874 29.468 -0.594 RESID 18 (E): H 9.267 9.267 8.357 0.910 RESID 19 (A): N 119.137 119.137 121.697 -2.560 RESID 19 (A): HA 3.918 3.918 4.158 -0.240 RESID 19 (A): CA 54.872 54.872 55.170 -0.298 RESID 19 (A): CB 17.972 17.972 18.225 -0.253 RESID 19 (A): H 6.838 6.838 8.532 -1.694 RESID 20 (C): N 116.877 116.877 117.169 -0.292 RESID 20 (C): HA 3.891 3.891 4.285 -0.394 RESID 20 (C): CA 63.356 63.356 62.118 1.238 RESID 20 (C): CB 28.018 28.018 27.751 0.267 RESID 20 (C): H 7.610 7.610 8.389 -0.779 RESID 21 (R): N 117.434 117.434 120.954 -3.520 RESID 21 (R): HA 3.696 3.696 4.013 -0.317 RESID 21 (R): CA 60.192 60.192 59.203 0.989 RESID 21 (R): CB 30.175 30.175 30.079 0.096 RESID 21 (R): H 7.965 7.965 7.833 0.132 RESID 22 (K): N 117.667 117.667 117.698 -0.031 RESID 22 (K): HA 3.412 3.412 4.138 -0.726 RESID 22 (K): CA 60.181 60.181 58.901 1.280 RESID 22 (K): CB 32.085 32.085 32.070 0.015 RESID 22 (K): H 7.392 7.392 8.311 -0.919 RESID 23 (A): N 120.670 120.670 123.666 -2.996 RESID 23 (A): HA 3.015 3.015 4.322 -1.307 RESID 23 (A): CA 54.845 54.845 54.862 -0.017 RESID 23 (A): CB 19.900 19.900 18.139 1.761 RESID 23 (A): H 8.043 8.043 7.893 0.150 RESID 24 (V): N 117.629 117.629 119.882 -2.253 RESID 24 (V): HA 3.510 3.510 3.636 -0.126 RESID 24 (V): CA 65.665 65.665 66.449 -0.784 RESID 24 (V): CB 32.009 32.009 31.648 0.361 RESID 24 (V): H 7.381 7.381 8.799 -1.418 RESID 25 (Y): N 120.392 120.392 121.483 -1.091 RESID 25 (Y): HA 3.860 3.860 4.014 -0.154 RESID 25 (Y): CA 62.098 62.098 61.335 0.763 RESID 25 (Y): CB 38.735 38.735 38.206 0.529 RESID 25 (Y): H 8.029 8.029 7.514 0.515 RESID 26 (F): N 116.460 116.460 116.100 0.360 RESID 26 (F): HA 4.181 4.181 3.905 0.276 RESID 26 (F): CA 60.345 60.345 60.592 -0.247 RESID 26 (F): CB 37.917 37.917 38.490 -0.573 RESID 26 (F): H 9.102 9.102 7.686 1.416 RESID 27 (T): N 106.212 106.212 108.190 -1.978 RESID 27 (T): HA 4.477 4.477 3.978 0.499 RESID 27 (T): CA 61.195 61.195 62.981 -1.786 RESID 27 (T): CB 69.061 69.061 69.109 -0.048 RESID 27 (T): H 7.050 7.050 7.903 -0.853 RESID 28 (G): N 107.275 107.275 111.247 -3.972 RESID 28 (G): CA 46.575 46.575 44.770 1.805 RESID 28 (G): H 7.278 7.278 7.450 -0.172 RESID 29 (N): N 118.189 118.189 114.059 4.130 RESID 29 (N): HA 4.342 4.342 4.175 0.167 RESID 29 (N): CA 53.614 53.614 54.130 -0.516 RESID 29 (N): CB 37.302 37.302 36.561 0.741 RESID 29 (N): H 8.704 8.704 8.738 -0.034 RESID 30 (M): N 119.241 119.241 117.815 1.426 RESID 30 (M): HA 4.791 4.791 4.284 0.507 RESID 30 (M): CA 53.943 53.943 57.901 -3.958 RESID 30 (M): CB 33.263 33.263 33.410 -0.147 RESID 30 (M): H 8.921 8.921 8.027 0.894 RESID 31 (G): N 109.623 109.623 102.335 7.288 RESID 31 (G): CA 44.151 44.151 44.724 -0.573 RESID 31 (G): H 8.349 8.349 7.330 1.019 RESID 32 (A): N 121.096 121.096 121.661 -0.565 RESID 32 (A): HA 3.980 3.980 4.196 -0.216 RESID 32 (A): CA 55.192 55.192 54.359 0.833 RESID 32 (A): CB 19.058 19.058 19.250 -0.192 RESID 32 (A): H 8.899 8.899 8.587 0.312 RESID 33 (E): N 119.428 119.428 118.540 0.888 RESID 33 (E): HA 4.095 4.095 4.080 0.015 RESID 33 (E): CA 60.864 60.864 59.428 1.436 RESID 33 (E): CB 28.661 28.661 28.480 0.181 RESID 33 (E): H 8.705 8.705 8.937 -0.232 RESID 34 (V): N 117.216 117.216 116.015 1.201 RESID 34 (V): HA 4.062 4.062 4.192 -0.130 RESID 34 (V): CA 65.178 65.178 65.402 -0.224 RESID 34 (V): CB 31.684 31.684 31.444 0.240 RESID 34 (V): H 8.178 8.178 7.876 0.302 RESID 35 (A): N 123.635 123.635 122.914 0.721 RESID 35 (A): HA 4.289 4.289 4.267 0.022 RESID 35 (A): CA 54.787 54.787 54.785 0.002 RESID 35 (A): CB 19.794 19.794 18.482 1.312 RESID 35 (A): H 7.178 7.178 7.569 -0.391 RESID 36 (F): N 120.976 120.976 120.130 0.846 RESID 36 (F): HA 4.079 4.079 4.150 -0.071 RESID 36 (F): CA 61.339 61.339 61.458 -0.119 RESID 36 (F): CB 38.952 38.952 39.265 -0.313 RESID 36 (F): H 8.832 8.832 8.897 -0.065 RESID 37 (N): N 114.823 114.823 117.086 -2.263 RESID 37 (N): HA 4.318 4.318 4.252 0.066 RESID 37 (N): CA 56.379 56.379 56.742 -0.363 RESID 37 (N): CB 38.288 38.288 38.433 -0.145 RESID 37 (N): H 7.591 7.591 8.098 -0.507 RESID 38 (W): N 119.984 119.984 122.269 -2.285 RESID 38 (W): HA 4.191 4.191 4.495 -0.304 RESID 38 (W): CA 62.279 62.279 60.951 1.328 RESID 38 (W): CB 30.545 30.545 29.596 0.949 RESID 38 (W): H 7.630 7.630 8.009 -0.379 RESID 39 (I): N 121.183 121.183 120.947 0.236 RESID 39 (I): HA 3.647 3.647 3.952 -0.305 RESID 39 (I): CA 65.651 65.651 62.918 2.733 RESID 39 (I): CB 36.375 36.375 38.200 -1.825 RESID 39 (I): H 8.017 8.017 8.065 -0.048 RESID 40 (I): N 115.084 115.084 117.372 -2.288 RESID 40 (I): HA 3.665 3.665 3.732 -0.067 RESID 40 (I): CA 63.224 63.224 64.201 -0.977 RESID 40 (I): CB 36.681 36.681 37.199 -0.518 RESID 40 (I): H 7.474 7.474 7.551 -0.077 RESID 41 (V): N 116.045 116.045 118.178 -2.133 RESID 41 (V): HA 3.661 3.661 3.665 -0.004 RESID 41 (V): CA 64.452 64.452 63.882 0.570 RESID 41 (V): CB 32.156 32.156 32.089 0.067 RESID 41 (V): H 7.054 7.054 7.468 -0.414 RESID 42 (H): N 115.595 115.595 116.923 -1.328 RESID 42 (H): HA 4.098 4.098 4.606 -0.508 RESID 42 (H): CA 57.365 57.365 56.739 0.626 RESID 42 (H): CB 28.251 28.251 29.408 -1.157 RESID 42 (H): H 7.353 7.353 7.586 -0.233 RESID 43 (M): N 117.495 117.495 119.104 -1.609 RESID 43 (M): HA 2.064 2.064 3.897 -1.833 RESID 43 (M): CA 57.980 57.980 57.143 0.837 RESID 43 (M): CB 32.258 32.258 31.373 0.885 RESID 43 (M): H 7.373 7.373 7.542 -0.169 RESID 44 (E): N 116.844 116.844 116.767 0.077 RESID 44 (E): HA 4.346 4.346 4.116 0.230 RESID 44 (E): CA 55.838 55.838 56.209 -0.371 RESID 44 (E): CB 29.351 29.351 29.217 0.134 RESID 44 (E): H 8.102 8.102 8.083 0.019 RESID 45 (E): N 121.925 121.925 122.024 -0.099 RESID 45 (E): HA 4.426 4.426 4.430 -0.004 RESID 45 (E): CA 55.141 55.141 54.388 0.753 RESID 45 (E): CB 28.513 28.513 29.438 -0.925 RESID 45 (E): H 7.853 7.853 7.498 0.355 RESID 46 (P): HA 4.440 4.440 4.323 0.117 RESID 46 (P): CA 65.070 65.070 65.240 -0.170 RESID 46 (P): CB 31.850 31.850 32.063 -0.213 RESID 47 (D): N 115.051 115.051 116.509 -1.458 RESID 47 (D): HA 4.686 4.686 4.719 -0.033 RESID 47 (D): CA 52.841 52.841 52.274 0.567 RESID 47 (D): CB 39.711 39.711 40.286 -0.575 RESID 47 (D): H 8.437 8.437 8.402 0.035 RESID 48 (F): N 122.693 122.693 118.658 4.035 RESID 48 (F): HA 4.522 4.522 4.282 0.240 RESID 48 (F): CA 60.887 60.887 58.771 2.116 RESID 48 (F): CB 40.495 40.495 38.875 1.620 RESID 48 (F): H 7.695 7.695 7.779 -0.084 RESID 49 (A): N 117.185 117.185 118.562 -1.377 RESID 49 (A): HA 4.099 4.099 4.165 -0.066 RESID 49 (A): CA 51.211 51.211 51.068 0.143 RESID 49 (A): CB 19.067 19.067 20.646 -1.579 RESID 49 (A): H 8.643 8.643 6.654 1.989 RESID 50 (E): N 119.707 119.707 119.747 -0.040 RESID 50 (E): HA 4.412 4.412 4.611 -0.199 RESID 50 (E): CA 54.755 54.755 53.232 1.523 RESID 50 (E): CB 29.274 29.274 29.664 -0.390 RESID 50 (E): H 7.412 7.412 8.546 -1.134 RESID 51 (P): HA 4.315 4.315 4.664 -0.349 RESID 51 (P): CA 62.863 62.863 62.843 0.020 RESID 51 (P): CB 32.408 32.408 30.712 1.696 RESID 52 (L): N 123.507 123.507 121.469 2.038 RESID 52 (L): HA 4.210 4.210 4.512 -0.302 RESID 52 (L): CA 55.217 55.217 55.521 -0.304 RESID 52 (L): CB 42.918 42.918 41.782 1.136 RESID 52 (L): H 8.475 8.475 7.734 0.741 RESID 53 (T): N 119.005 119.005 115.715 3.290 RESID 53 (T): HA 4.292 4.292 4.433 -0.141 RESID 53 (T): CA 61.478 61.478 62.060 -0.582 RESID 53 (T): CB 69.752 69.752 70.039 -0.287 RESID 53 (T): H 8.371 8.371 7.750 0.621 RESID 54 (M): N 124.439 124.439 125.239 -0.800 RESID 54 (M): HA 4.651 4.651 4.539 0.112 RESID 54 (M): CA 53.235 53.235 53.619 -0.384 RESID 54 (M): CB 32.605 32.605 32.261 0.344 RESID 54 (M): H 8.264 8.264 8.522 -0.258 RESID 55 (P): HA 4.368 4.368 4.409 -0.041 RESID 55 (P): CA 63.668 63.668 63.059 0.609 RESID 55 (P): CB 32.038 32.038 32.139 -0.101 RESID 56 (G): N 109.663 109.663 104.419 5.244 RESID 56 (G): CA 45.314 45.314 44.321 0.993 RESID 56 (G): H 8.461 8.461 7.545 0.916 RESID 57 (Y): N 120.317 120.317 116.879 3.438 RESID 57 (Y): HA 4.528 4.528 4.585 -0.057 RESID 57 (Y): CA 58.132 58.132 57.367 0.765 RESID 57 (Y): CB 38.958 38.958 39.468 -0.510 RESID 57 (Y): H 8.033 8.033 7.931 0.102 RESID 58 (G): N 111.694 111.694 108.853 2.841 RESID 58 (G): CA 45.489 45.489 45.047 0.442 RESID 58 (G): H 8.423 8.423 8.602 -0.179 RESID 59 (G): N 108.403 108.403 107.590 0.813 RESID 59 (G): CA 45.210 45.210 44.811 0.399 RESID 59 (G): H 7.871 7.871 8.305 -0.434 RESID 60 (A): N 123.835 123.835 122.774 1.061 RESID 60 (A): HA 4.294 4.294 4.482 -0.188 RESID 60 (A): CA 52.710 52.710 52.209 0.501 RESID 60 (A): CB 19.353 19.353 19.570 -0.217 RESID 60 (A): H 8.207 8.207 8.378 -0.171 RESID 61 (A): N 123.032 123.032 122.075 0.957 RESID 61 (A): HA 4.316 4.316 4.180 0.136 RESID 61 (A): CA 52.751 52.751 52.166 0.584 RESID 61 (A): CB 19.096 19.096 17.995 1.101 RESID 61 (A): H 8.331 8.331 7.988 0.343 RESID 62 (S): N 114.625 114.625 111.854 2.771 RESID 62 (S): HA 4.406 4.406 4.202 0.204 RESID 62 (S): CA 58.283 58.283 58.463 -0.180 RESID 62 (S): CB 63.858 63.858 62.709 1.149 RESID 62 (S): H 8.158 8.158 8.368 -0.210 RESID 63 (A): N 125.890 125.890 124.261 1.629 RESID 63 (A): HA 4.314 4.314 4.244 0.070 RESID 63 (A): CA 52.926 52.926 53.657 -0.731 RESID 63 (A): CB 19.216 19.216 19.235 -0.020 RESID 63 (A): H 8.294 8.294 8.114 0.180 RESID 64 (G): N 107.980 107.980 107.783 0.197 RESID 64 (G): CA 45.324 45.324 44.911 0.413 RESID 64 (G): H 8.321 8.321 8.525 -0.204 RESID 65 (A): N 123.524 123.524 123.428 0.096 RESID 65 (A): HA 4.330 4.330 4.475 -0.145 RESID 65 (A): CA 52.589 52.589 52.451 0.138 RESID 65 (A): CB 19.438 19.438 19.446 -0.008 RESID 65 (A): H 8.088 8.088 7.595 0.493 RESID 66 (S): N 115.072 115.072 114.135 0.937 RESID 66 (S): HA 4.442 4.442 4.648 -0.206 RESID 66 (S): CA 58.334 58.334 57.898 0.436 RESID 66 (S): CB 63.804 63.804 65.920 -2.116 RESID 66 (S): H 8.297 8.297 7.853 0.444 RESID 67 (V): N 121.228 121.228 123.801 -2.573 RESID 67 (V): HA 4.075 4.075 4.346 -0.271 RESID 67 (V): CA 62.417 62.417 62.506 -0.089 RESID 67 (V): CB 32.611 32.611 31.932 0.679 RESID 67 (V): H 8.007 8.007 8.448 -0.441 RESID 68 (F): N 123.068 123.068 128.610 -5.542 RESID 68 (F): HA 4.618 4.618 4.848 -0.230 RESID 68 (F): CA 57.981 57.981 58.152 -0.171 RESID 68 (F): CB 39.618 39.618 39.783 -0.165 RESID 68 (F): H 8.255 8.255 8.699 -0.444 RESID 69 (G): N 110.709 110.709 113.609 -2.900 RESID 69 (G): CA 45.339 45.339 45.279 0.060 RESID 69 (G): H 8.234 8.234 8.276 -0.042 RESID 70 (A): N 123.857 123.857 124.533 -0.676 RESID 70 (A): HA 4.348 4.348 4.457 -0.109 RESID 70 (A): CA 52.626 52.626 51.098 1.528 RESID 70 (A): CB 19.386 19.386 17.677 1.709 RESID 70 (A): H 8.140 8.140 7.243 0.897 RESID 71 (S): N 115.019 115.019 118.612 -3.593 RESID 71 (S): HA 4.441 4.441 4.234 0.207 RESID 71 (S): CA 58.592 58.592 59.729 -1.137 RESID 71 (S): CB 63.975 63.975 63.553 0.422 RESID 71 (S): H 8.379 8.379 7.851 0.528 RESID 72 (G): N 110.640 110.640 110.026 0.614 RESID 72 (G): CA 45.546 45.546 44.922 0.624 RESID 72 (G): H 8.395 8.395 8.141 0.254 RESID 73 (L): N 121.191 121.191 122.528 -1.337 RESID 73 (L): HA 4.319 4.319 4.164 0.155 RESID 73 (L): CA 55.292 55.292 56.313 -1.021 RESID 73 (L): CB 42.355 42.355 42.473 -0.118 RESID 73 (L): H 8.088 8.088 8.140 -0.052 RESID 74 (D): N 120.099 120.099 118.497 1.602 RESID 74 (D): HA 4.549 4.549 4.639 -0.090 RESID 74 (D): CA 54.451 54.451 53.844 0.607 RESID 74 (D): CB 41.071 41.071 41.531 -0.460 RESID 74 (D): H 8.312 8.312 8.157 0.155 RESID 75 (N): N 118.544 118.544 123.182 -4.638 RESID 75 (N): HA 4.627 4.627 4.653 -0.026 RESID 75 (N): CA 53.043 53.043 52.432 0.611 RESID 75 (N): CB 38.723 38.723 38.867 -0.144 RESID 75 (N): H 8.254 8.254 8.503 -0.249 RESID 76 (Q): N 121.475 121.475 120.637 0.838 RESID 76 (Q): HA 4.527 4.527 4.524 0.003 RESID 76 (Q): CA 53.613 53.613 53.732 -0.119 RESID 76 (Q): CB 28.697 28.697 29.655 -0.958 RESID 76 (Q): H 8.228 8.228 8.013 0.215 RESID 77 (P): HA 4.566 4.566 4.509 0.057 RESID 77 (P): CA 61.219 61.219 61.727 -0.507 RESID 77 (P): CB 31.453 31.453 31.092 0.361 RESID 78 (P): HA 4.449 4.449 4.465 -0.016 RESID 78 (P): CA 62.743 62.743 62.928 -0.185 RESID 78 (P): CB 32.168 32.168 31.877 0.291 RESID 79 (E): N 127.716 127.716 126.792 0.924 RESID 79 (E): HA 3.843 3.843 3.824 0.019 RESID 79 (E): CA 59.074 59.074 59.920 -0.846 RESID 79 (E): CB 28.921 28.921 28.817 0.104 RESID 79 (E): H 9.073 9.073 8.946 0.127 RESID 80 (E): N 117.579 117.579 120.272 -2.693 RESID 80 (E): HA 4.120 4.120 4.097 0.023 RESID 80 (E): CA 59.468 59.468 59.191 0.276 RESID 80 (E): CB 28.680 28.680 29.131 -0.451 RESID 80 (E): H 9.604 9.604 8.778 0.826 RESID 81 (I): N 117.488 117.488 119.594 -2.106 RESID 81 (I): HA 4.068 4.068 3.869 0.199 RESID 81 (I): CA 63.261 63.261 64.309 -1.048 RESID 81 (I): CB 37.248 37.248 38.379 -1.131 RESID 81 (I): H 7.172 7.172 7.573 -0.401 RESID 82 (V): N 121.739 121.739 118.796 2.943 RESID 82 (V): HA 3.143 3.143 3.648 -0.505 RESID 82 (V): CA 67.507 67.507 66.618 0.889 RESID 82 (V): CB 31.816 31.816 31.282 0.534 RESID 82 (V): H 7.591 7.591 8.566 -0.975 RESID 83 (A): N 118.311 118.311 122.979 -4.668 RESID 83 (A): HA 4.341 4.341 4.014 0.327 RESID 83 (A): CA 54.186 54.186 55.151 -0.966 RESID 83 (A): CB 18.026 18.026 18.233 -0.207 RESID 83 (A): H 8.260 8.260 7.940 0.320 RESID 84 (I): N 119.780 119.780 119.296 0.484 RESID 84 (I): HA 3.737 3.737 3.615 0.122 RESID 84 (I): CA 65.095 65.095 65.478 -0.383 RESID 84 (I): CB 38.070 38.070 38.029 0.041 RESID 84 (I): H 7.298 7.298 7.615 -0.317 RESID 85 (I): N 119.424 119.424 119.511 -0.087 RESID 85 (I): HA 3.884 3.884 3.761 0.123 RESID 85 (I): CA 66.207 66.207 65.965 0.242 RESID 85 (I): CB 38.043 38.043 37.959 0.084 RESID 85 (I): H 7.426 7.426 8.581 -1.155 RESID 86 (T): N 112.538 112.538 114.577 -2.039 RESID 86 (T): HA 4.669 4.669 4.292 0.377 RESID 86 (T): CA 64.995 64.995 65.333 -0.338 RESID 86 (T): CB 68.293 68.293 68.461 -0.168 RESID 86 (T): H 9.097 9.097 8.262 0.835 RESID 87 (S): N 120.681 120.681 116.514 4.167 RESID 87 (S): HA 4.397 4.397 4.292 0.105 RESID 87 (S): CA 61.715 61.715 60.807 0.908 RESID 87 (S): CB 62.804 62.804 63.214 -0.410 RESID 87 (S): H 8.250 8.250 7.877 0.373 RESID 88 (M): N 119.753 119.753 117.861 1.892 RESID 88 (M): HA 4.399 4.399 4.265 0.134 RESID 88 (M): CA 56.596 56.596 55.885 0.711 RESID 88 (M): CB 33.330 33.330 32.766 0.564 RESID 88 (M): H 7.550 7.550 7.902 -0.352 RESID 89 (G): N 105.282 105.282 103.433 1.849 RESID 89 (G): CA 44.767 44.767 44.581 0.186 RESID 89 (G): H 7.866 7.866 7.485 0.381 RESID 90 (F): N 118.182 118.182 120.179 -1.997 RESID 90 (F): HA 4.721 4.721 4.997 -0.276 RESID 90 (F): CA 57.670 57.670 55.956 1.714 RESID 90 (F): CB 39.706 39.706 40.700 -0.994 RESID 90 (F): H 6.675 6.675 7.761 -1.086 RESID 91 (Q): N 118.581 118.581 117.573 1.008 RESID 91 (Q): HA 4.356 4.356 4.531 -0.175 RESID 91 (Q): CA 55.485 55.485 55.475 0.010 RESID 91 (Q): CB 29.969 29.969 30.384 -0.415 RESID 91 (Q): H 8.854 8.854 8.535 0.319 RESID 92 (R): N 124.037 124.037 125.420 -1.383 RESID 92 (R): HA 3.624 3.624 4.103 -0.479 RESID 92 (R): CA 60.847 60.847 60.567 0.280 RESID 92 (R): CB 29.579 29.579 30.153 -0.574 RESID 92 (R): H 9.124 9.124 8.900 0.224 RESID 93 (N): N 115.060 115.060 117.760 -2.700 RESID 93 (N): HA 4.395 4.395 4.474 -0.079 RESID 93 (N): CA 56.562 56.562 56.376 0.186 RESID 93 (N): CB 37.059 37.059 37.937 -0.878 RESID 93 (N): H 9.117 9.117 8.652 0.465 RESID 94 (Q): N 119.980 119.980 119.533 0.447 RESID 94 (Q): HA 3.933 3.933 4.126 -0.193 RESID 94 (Q): CA 58.775 58.775 59.233 -0.458 RESID 94 (Q): CB 29.075 29.075 28.482 0.593 RESID 94 (Q): H 7.033 7.033 8.636 -1.603 RESID 95 (A): N 120.823 120.823 122.888 -2.065 RESID 95 (A): HA 3.761 3.761 4.018 -0.257 RESID 95 (A): CA 55.680 55.680 55.189 0.491 RESID 95 (A): CB 19.601 19.601 18.492 1.109 RESID 95 (A): H 7.996 7.996 8.221 -0.225 RESID 96 (I): N 116.250 116.250 120.193 -3.943 RESID 96 (I): HA 3.420 3.420 3.518 -0.098 RESID 96 (I): CA 65.611 65.611 66.084 -0.473 RESID 96 (I): CB 37.869 37.869 37.894 -0.025 RESID 96 (I): H 8.408 8.408 8.397 0.011 RESID 97 (Q): N 118.601 118.601 119.342 -0.741 RESID 97 (Q): HA 3.734 3.734 3.796 -0.062 RESID 97 (Q): CA 59.011 59.011 59.441 -0.430 RESID 97 (Q): CB 28.425 28.425 28.646 -0.221 RESID 97 (Q): H 7.767 7.767 8.444 -0.677 RESID 98 (A): N 121.375 121.375 122.637 -1.262 RESID 98 (A): HA 2.748 2.748 3.781 -1.033 RESID 98 (A): CA 54.408 54.408 55.126 -0.718 RESID 98 (A): CB 20.084 20.084 18.453 1.631 RESID 98 (A): H 7.905 7.905 8.068 -0.163 RESID 99 (L): N 118.409 118.409 119.040 -0.631 RESID 99 (L): HA 3.717 3.717 4.061 -0.344 RESID 99 (L): CA 57.529 57.529 57.209 0.320 RESID 99 (L): CB 40.714 40.714 41.409 -0.695 RESID 99 (L): H 7.938 7.938 8.418 -0.480 RESID 100 (R): N 119.771 119.771 119.307 0.464 RESID 100 (R): HA 4.107 4.107 3.810 0.297 RESID 100 (R): CA 59.182 59.182 59.483 -0.300 RESID 100 (R): CB 30.021 30.021 29.843 0.178 RESID 100 (R): H 8.248 8.248 8.319 -0.071 RESID 101 (A): N 119.288 119.288 119.735 -0.447 RESID 101 (A): HA 3.983 3.983 3.895 0.088 RESID 101 (A): CA 53.663 53.663 53.755 -0.092 RESID 101 (A): CB 17.946 17.946 18.122 -0.176 RESID 101 (A): H 7.324 7.324 7.228 0.096 RESID 102 (T): N 105.233 105.233 108.313 -3.080 RESID 102 (T): HA 4.429 4.429 4.040 0.389 RESID 102 (T): CA 60.535 60.535 62.552 -2.017 RESID 102 (T): CB 71.036 71.036 69.476 1.560 RESID 102 (T): H 7.113 7.113 7.617 -0.504 RESID 103 (N): N 119.293 119.293 117.761 1.532 RESID 103 (N): HA 4.343 4.343 4.272 0.071 RESID 103 (N): CA 54.462 54.462 54.347 0.115 RESID 103 (N): CB 36.960 36.960 36.714 0.246 RESID 103 (N): H 7.701 7.701 7.781 -0.080 RESID 104 (N): N 108.274 108.274 110.901 -2.627 RESID 104 (N): HA 3.956 3.956 4.205 -0.249 RESID 104 (N): CA 54.757 54.757 54.843 -0.086 RESID 104 (N): CB 36.151 36.151 37.052 -0.901 RESID 104 (N): H 9.048 9.048 8.810 0.238 RESID 105 (N): N 118.458 118.458 118.110 0.348 RESID 105 (N): HA 4.728 4.728 4.755 -0.027 RESID 105 (N): CA 53.081 53.081 52.168 0.913 RESID 105 (N): CB 40.405 40.405 39.249 1.155 RESID 105 (N): H 7.061 7.061 7.461 -0.400 RESID 106 (L): N 128.727 128.727 128.113 0.614 RESID 106 (L): HA 3.732 3.732 3.955 -0.223 RESID 106 (L): CA 59.307 59.307 59.179 0.128 RESID 106 (L): CB 42.071 42.071 42.148 -0.077 RESID 106 (L): H 8.718 8.718 8.375 0.343 RESID 107 (E): N 117.325 117.325 118.323 -0.998 RESID 107 (E): HA 3.890 3.890 3.977 -0.087 RESID 107 (E): CA 60.871 60.871 59.821 1.050 RESID 107 (E): CB 28.881 28.881 28.404 0.477 RESID 107 (E): H 8.390 8.390 8.676 -0.286 RESID 108 (R): N 117.912 117.912 120.354 -2.442 RESID 108 (R): HA 4.265 4.265 4.269 -0.004 RESID 108 (R): CA 58.748 58.748 58.593 0.156 RESID 108 (R): CB 30.650 30.650 29.875 0.775 RESID 108 (R): H 8.410 8.410 8.295 0.115 RESID 109 (A): N 127.124 127.124 123.594 3.530 RESID 109 (A): HA 3.900 3.900 4.103 -0.203 RESID 109 (A): CA 55.518 55.518 55.314 0.204 RESID 109 (A): CB 17.772 17.772 18.353 -0.581 RESID 109 (A): H 9.083 9.083 8.268 0.815 RESID 110 (L): N 118.715 118.715 118.881 -0.166 RESID 110 (L): HA 3.777 3.777 3.777 0.000 RESID 110 (L): CA 57.997 57.997 58.113 -0.116 RESID 110 (L): CB 40.963 40.963 41.300 -0.337 RESID 110 (L): H 8.215 8.215 8.265 -0.050 RESID 111 (D): N 118.516 118.516 119.939 -1.423 RESID 111 (D): HA 4.484 4.484 4.371 0.113 RESID 111 (D): CA 57.634 57.634 58.033 -0.399 RESID 111 (D): CB 41.026 41.026 41.116 -0.090 RESID 111 (D): H 7.400 7.400 8.281 -0.881 RESID 112 (W): N 122.780 122.780 121.114 1.666 RESID 112 (W): HA 4.097 4.097 4.364 -0.267 RESID 112 (W): CA 62.365 62.365 60.578 1.787 RESID 112 (W): CB 29.490 29.490 29.739 -0.249 RESID 112 (W): H 8.525 8.525 8.305 0.220 RESID 113 (I): N 122.469 122.469 116.555 5.914 RESID 113 (I): HA 3.575 3.575 3.701 -0.126 RESID 113 (I): CA 66.239 66.239 64.081 2.158 RESID 113 (I): CB 37.688 37.688 37.774 -0.086 RESID 113 (I): H 8.618 8.618 8.129 0.489 RESID 114 (F): N 118.665 118.665 120.743 -2.078 RESID 114 (F): HA 4.386 4.386 4.202 0.184 RESID 114 (F): CA 60.111 60.111 60.447 -0.336 RESID 114 (F): CB 38.344 38.344 39.419 -1.075 RESID 114 (F): H 8.109 8.109 8.420 -0.311 RESID 115 (S): N 111.172 111.172 112.383 -1.211 RESID 115 (S): HA 4.333 4.333 4.208 0.125 RESID 115 (S): CA 58.593 58.593 58.855 -0.262 RESID 115 (S): CB 64.067 64.067 63.188 0.879 RESID 115 (S): H 7.723 7.723 7.658 0.065 RESID 116 (H): N 119.686 119.686 121.599 -1.913 RESID 116 (H): HA 4.749 4.749 5.157 -0.408 RESID 116 (H): CA 54.476 54.476 53.283 1.193 RESID 116 (H): CB 27.310 27.310 30.916 -3.606 RESID 116 (H): H 7.407 7.407 7.605 -0.198 RESID 117 (P): HA 4.465 4.465 4.140 0.325 RESID 117 (P): CA 64.170 64.170 64.825 -0.655 RESID 117 (P): CB 31.939 31.939 32.246 -0.307 RESID 118 (E): N 119.986 119.986 112.640 7.346 RESID 118 (E): HA 4.338 4.338 4.095 0.243 RESID 118 (E): CA 56.440 56.440 56.283 0.157 RESID 118 (E): CB 29.469 29.469 30.302 -0.833 RESID 118 (E): H 8.667 8.667 8.182 0.485 RESID 119 (F): N 121.581 121.581 120.541 1.040 RESID 119 (F): HA 4.632 4.632 4.605 0.027 RESID 119 (F): CA 57.981 57.981 57.718 0.263 RESID 119 (F): CB 39.805 39.805 40.390 -0.585 RESID 119 (F): H 8.054 8.054 7.787 0.267 RESID 120 (E): N 123.882 123.882 119.884 3.998 RESID 120 (E): HA 4.273 4.273 4.042 0.231 RESID 120 (E): CA 56.127 56.127 56.840 -0.713 RESID 120 (E): CB 30.789 30.789 29.180 1.609 RESID 120 (E): H 8.264 8.264 8.051 0.213 RESID 121 (E): N 122.504 122.504 124.601 -2.097 RESID 121 (E): HA 4.213 4.213 4.331 -0.118 RESID 121 (E): CA 56.634 56.634 56.216 0.418 RESID 121 (E): CB 30.580 30.580 29.901 0.679 RESID 121 (E): H 8.398 8.398 8.576 -0.178 RESID 122 (D): N 121.820 121.820 123.868 -2.048 RESID 122 (D): HA 4.627 4.627 4.617 0.010 RESID 122 (D): CA 54.443 54.443 54.485 -0.042 RESID 122 (D): CB 41.237 41.237 40.879 0.358 RESID 122 (D): H 8.478 8.478 8.769 -0.291 RESID 123 (S): N 116.397 116.397 114.544 1.853 RESID 123 (S): HA 4.392 4.392 4.814 -0.422 RESID 123 (S): CA 58.605 58.605 57.656 0.950 RESID 123 (S): CB 64.064 64.064 63.024 1.040 RESID 123 (S): H 8.236 8.236 8.179 0.057 RESID 124 (D): N 122.070 122.070 121.884 0.186 RESID 124 (D): HA 4.599 4.599 4.666 -0.067 RESID 124 (D): CA 54.501 54.501 54.281 0.221 RESID 124 (D): CB 41.106 41.106 40.925 0.181 RESID 124 (D): H 8.378 8.378 8.300 0.078 RESID 125 (F): N 120.274 120.274 121.114 -0.840 RESID 125 (F): HA 4.623 4.623 4.515 0.108 RESID 125 (F): CA 57.913 57.913 58.705 -0.792 RESID 125 (F): CB 39.601 39.601 39.549 0.052 RESID 125 (F): H 8.049 8.049 8.291 -0.242 N HA C CA CB H RESID 3 (D): 1.021 0.151 ----- -0.424 0.401 -0.309 RESID 4 (E): 3.055 -0.170 ----- 0.633 0.208 0.772 RESID 5 (S): -0.905 0.081 ----- -0.056 -0.498 0.257 RESID 6 (S): 1.799 0.120 ----- -0.266 0.317 -0.425 RESID 7 (V): -2.044 -0.642 ----- 1.972 -0.079 -0.385 RESID 8 (M): -1.977 0.344 ----- -2.052 -0.771 -0.167 RESID 9 (Q): 0.534 -0.049 ----- 0.692 0.070 0.118 RESID 10 (L): -1.132 0.282 ----- -0.043 1.173 -0.249 RESID 11 (A): 3.426 -0.196 ----- 0.862 -1.231 0.483 RESID 12 (E): 1.436 0.058 ----- -0.576 0.040 -0.389 RESID 13 (M): 1.961 -0.827 ----- 1.356 -0.638 0.237 RESID 14 (G): -3.949 ----- ----- -0.601 ----- 0.359 RESID 15 (F): 0.540 0.644 ----- -1.329 0.674 -1.270 RESID 16 (P): ----- -0.081 ----- -0.122 1.202 ----- RESID 17 (L): 1.784 -0.442 ----- 5.291 2.321 0.874 RESID 18 (E): -8.806 0.082 ----- -0.482 -0.594 0.910 RESID 19 (A): -2.560 -0.240 ----- -0.298 -0.253 -1.694 RESID 20 (C): -0.292 -0.394 ----- 1.238 0.267 -0.779 RESID 21 (R): -3.520 -0.317 ----- 0.989 0.096 0.132 RESID 22 (K): -0.031 -0.726 ----- 1.280 0.015 -0.919 RESID 23 (A): -2.996 -1.307 ----- -0.017 1.761 0.150 RESID 24 (V): -2.253 -0.126 ----- -0.784 0.361 -1.418 RESID 25 (Y): -1.091 -0.154 ----- 0.763 0.529 0.515 RESID 26 (F): 0.360 0.276 ----- -0.247 -0.573 1.416 RESID 27 (T): -1.978 0.499 ----- -1.786 -0.048 -0.853 RESID 28 (G): -3.972 ----- ----- 1.805 ----- -0.172 RESID 29 (N): 4.130 0.167 ----- -0.516 0.741 -0.034 RESID 30 (M): 1.426 0.507 ----- -3.958 -0.147 0.894 RESID 31 (G): 7.288 ----- ----- -0.573 ----- 1.019 RESID 32 (A): -0.565 -0.216 ----- 0.833 -0.192 0.312 RESID 33 (E): 0.888 0.015 ----- 1.436 0.181 -0.232 RESID 34 (V): 1.201 -0.130 ----- -0.224 0.240 0.302 RESID 35 (A): 0.721 0.022 ----- 0.002 1.312 -0.391 RESID 36 (F): 0.846 -0.071 ----- -0.119 -0.313 -0.065 RESID 37 (N): -2.263 0.066 ----- -0.363 -0.145 -0.507 RESID 38 (W): -2.285 -0.304 ----- 1.328 0.949 -0.379 RESID 39 (I): 0.236 -0.305 ----- 2.733 -1.825 -0.048 RESID 40 (I): -2.288 -0.067 ----- -0.977 -0.518 -0.077 RESID 41 (V): -2.133 -0.004 ----- 0.570 0.067 -0.414 RESID 42 (H): -1.328 -0.508 ----- 0.626 -1.157 -0.233 RESID 43 (M): -1.609 -1.833 ----- 0.837 0.885 -0.169 RESID 44 (E): 0.077 0.230 ----- -0.371 0.134 0.019 RESID 45 (E): -0.099 -0.004 ----- 0.753 -0.925 0.355 RESID 46 (P): ----- 0.117 ----- -0.170 -0.213 ----- RESID 47 (D): -1.458 -0.033 ----- 0.567 -0.575 0.035 RESID 48 (F): 4.035 0.240 ----- 2.116 1.620 -0.084 RESID 49 (A): -1.377 -0.066 ----- 0.143 -1.579 1.989 RESID 50 (E): -0.040 -0.199 ----- 1.523 -0.390 -1.134 RESID 51 (P): ----- -0.349 ----- 0.020 1.696 ----- RESID 52 (L): 2.038 -0.302 ----- -0.304 1.136 0.741 RESID 53 (T): 3.290 -0.141 ----- -0.582 -0.287 0.621 RESID 54 (M): -0.800 0.112 ----- -0.384 0.344 -0.258 RESID 55 (P): ----- -0.041 ----- 0.609 -0.101 ----- RESID 56 (G): 5.244 ----- ----- 0.993 ----- 0.916 RESID 57 (Y): 3.438 -0.057 ----- 0.765 -0.510 0.102 RESID 58 (G): 2.841 ----- ----- 0.442 ----- -0.179 RESID 59 (G): 0.813 ----- ----- 0.399 ----- -0.434 RESID 60 (A): 1.061 -0.188 ----- 0.501 -0.217 -0.171 RESID 61 (A): 0.957 0.136 ----- 0.584 1.101 0.343 RESID 62 (S): 2.771 0.204 ----- -0.180 1.149 -0.210 RESID 63 (A): 1.629 0.070 ----- -0.731 -0.020 0.180 RESID 64 (G): 0.197 ----- ----- 0.413 ----- -0.204 RESID 65 (A): 0.096 -0.145 ----- 0.138 -0.008 0.493 RESID 66 (S): 0.937 -0.206 ----- 0.436 -2.116 0.444 RESID 67 (V): -2.573 -0.271 ----- -0.089 0.679 -0.441 RESID 68 (F): -5.542 -0.230 ----- -0.171 -0.165 -0.444 RESID 69 (G): -2.900 ----- ----- 0.060 ----- -0.042 RESID 70 (A): -0.676 -0.109 ----- 1.528 1.709 0.897 RESID 71 (S): -3.593 0.207 ----- -1.137 0.422 0.528 RESID 72 (G): 0.614 ----- ----- 0.624 ----- 0.254 RESID 73 (L): -1.337 0.155 ----- -1.021 -0.118 -0.052 RESID 74 (D): 1.602 -0.090 ----- 0.607 -0.460 0.155 RESID 75 (N): -4.638 -0.026 ----- 0.611 -0.144 -0.249 RESID 76 (Q): 0.838 0.003 ----- -0.119 -0.958 0.215 RESID 77 (P): ----- 0.057 ----- -0.507 0.361 ----- RESID 78 (P): ----- -0.016 ----- -0.185 0.291 ----- RESID 79 (E): 0.924 0.019 ----- -0.846 0.104 0.127 RESID 80 (E): -2.693 0.023 ----- 0.276 -0.451 0.826 RESID 81 (I): -2.106 0.199 ----- -1.048 -1.131 -0.401 RESID 82 (V): 2.943 -0.505 ----- 0.889 0.534 -0.975 RESID 83 (A): -4.668 0.327 ----- -0.966 -0.207 0.320 RESID 84 (I): 0.484 0.122 ----- -0.383 0.041 -0.317 RESID 85 (I): -0.087 0.123 ----- 0.242 0.084 -1.155 RESID 86 (T): -2.039 0.377 ----- -0.338 -0.168 0.835 RESID 87 (S): 4.167 0.105 ----- 0.908 -0.410 0.373 RESID 88 (M): 1.892 0.134 ----- 0.711 0.564 -0.352 RESID 89 (G): 1.849 ----- ----- 0.186 ----- 0.381 RESID 90 (F): -1.997 -0.276 ----- 1.714 -0.994 -1.086 RESID 91 (Q): 1.008 -0.175 ----- 0.010 -0.415 0.319 RESID 92 (R): -1.383 -0.479 ----- 0.280 -0.574 0.224 RESID 93 (N): -2.700 -0.079 ----- 0.186 -0.878 0.465 RESID 94 (Q): 0.447 -0.193 ----- -0.458 0.593 -1.603 RESID 95 (A): -2.065 -0.257 ----- 0.491 1.109 -0.225 RESID 96 (I): -3.943 -0.098 ----- -0.473 -0.025 0.011 RESID 97 (Q): -0.741 -0.062 ----- -0.430 -0.221 -0.677 RESID 98 (A): -1.262 -1.033 ----- -0.718 1.631 -0.163 RESID 99 (L): -0.631 -0.344 ----- 0.320 -0.695 -0.480 RESID 100 (R): 0.464 0.297 ----- -0.300 0.178 -0.071 RESID 101 (A): -0.447 0.088 ----- -0.092 -0.176 0.096 RESID 102 (T): -3.080 0.389 ----- -2.017 1.560 -0.504 RESID 103 (N): 1.532 0.071 ----- 0.115 0.246 -0.080 RESID 104 (N): -2.627 -0.249 ----- -0.086 -0.901 0.238 RESID 105 (N): 0.348 -0.027 ----- 0.913 1.155 -0.400 RESID 106 (L): 0.614 -0.223 ----- 0.128 -0.077 0.343 RESID 107 (E): -0.998 -0.087 ----- 1.050 0.477 -0.286 RESID 108 (R): -2.442 -0.004 ----- 0.156 0.775 0.115 RESID 109 (A): 3.530 -0.203 ----- 0.204 -0.581 0.815 RESID 110 (L): -0.166 0.000 ----- -0.116 -0.337 -0.050 RESID 111 (D): -1.423 0.113 ----- -0.399 -0.090 -0.881 RESID 112 (W): 1.666 -0.267 ----- 1.787 -0.249 0.220 RESID 113 (I): 5.914 -0.126 ----- 2.158 -0.086 0.489 RESID 114 (F): -2.078 0.184 ----- -0.336 -1.075 -0.311 RESID 115 (S): -1.211 0.125 ----- -0.262 0.879 0.065 RESID 116 (H): -1.913 -0.408 ----- 1.193 -3.606 -0.198 RESID 117 (P): ----- 0.325 ----- -0.655 -0.307 ----- RESID 118 (E): 7.346 0.243 ----- 0.157 -0.833 0.485 RESID 119 (F): 1.040 0.027 ----- 0.263 -0.585 0.267 RESID 120 (E): 3.998 0.231 ----- -0.713 1.609 0.213 RESID 121 (E): -2.097 -0.118 ----- 0.418 0.679 -0.178 RESID 122 (D): -2.048 0.010 ----- -0.042 0.358 -0.291 RESID 123 (S): 1.853 -0.422 ----- 0.950 1.040 0.057 RESID 124 (D): 0.186 -0.067 ----- 0.221 0.181 0.078 RESID 125 (F): -0.840 0.108 ----- -0.792 0.052 -0.242 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 117 Average Difference: 0.154 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 129 Average Difference: 0.052 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 124 Average Difference: -0.169 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 114 Average Difference: -0.077 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 117 Average Difference: 0.023 +/- 0.587 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 121.641 -4.375 RESID 2 (I): HA 3.919 3.919 4.338 -0.419 RESID 2 (I): CA 60.653 60.653 60.545 0.108 RESID 2 (I): CB 41.029 41.029 41.586 -0.557 RESID 2 (I): H 7.746 7.746 8.025 -0.279 RESID 3 (D): N 125.895 125.895 128.156 -2.261 RESID 3 (D): HA 4.606 4.606 4.561 0.045 RESID 3 (D): CA 54.349 54.349 55.226 -0.877 RESID 3 (D): CB 41.214 41.214 39.459 1.755 RESID 3 (D): H 8.328 8.328 8.920 -0.592 RESID 4 (E): N 128.620 128.620 122.307 6.313 RESID 4 (E): HA 3.948 3.948 4.005 -0.057 RESID 4 (E): CA 58.981 58.981 58.673 0.308 RESID 4 (E): CB 29.631 29.631 29.611 0.020 RESID 4 (E): H 8.991 8.991 8.516 0.475 RESID 5 (S): N 115.342 115.342 115.609 -0.267 RESID 5 (S): HA 4.254 4.254 4.217 0.037 RESID 5 (S): CA 61.961 61.961 61.852 0.109 RESID 5 (S): CB 62.222 62.222 62.448 -0.226 RESID 5 (S): H 8.634 8.634 8.386 0.248 RESID 6 (S): N 119.418 119.418 117.528 1.890 RESID 6 (S): HA 4.354 4.354 4.312 0.042 RESID 6 (S): CA 61.729 61.729 61.584 0.145 RESID 6 (S): CB 63.366 63.366 62.983 0.383 RESID 6 (S): H 7.670 7.670 7.970 -0.300 RESID 7 (V): N 120.774 120.774 122.768 -1.994 RESID 7 (V): HA 3.234 3.234 3.885 -0.651 RESID 7 (V): CA 67.151 67.151 65.407 1.744 RESID 7 (V): CB 31.792 31.792 31.840 -0.048 RESID 7 (V): H 7.286 7.286 7.670 -0.384 RESID 8 (M): N 116.159 116.159 118.088 -1.929 RESID 8 (M): HA 4.356 4.356 4.127 0.229 RESID 8 (M): CA 57.482 57.482 57.411 0.071 RESID 8 (M): CB 31.341 31.341 31.124 0.217 RESID 8 (M): H 8.244 8.244 8.313 -0.069 RESID 9 (Q): N 119.708 119.708 119.650 0.058 RESID 9 (Q): HA 4.101 4.101 4.138 -0.037 RESID 9 (Q): CA 59.331 59.331 58.674 0.657 RESID 9 (Q): CB 28.880 28.880 28.843 0.037 RESID 9 (Q): H 7.855 7.855 7.780 0.075 RESID 10 (L): N 118.986 118.986 119.448 -0.462 RESID 10 (L): HA 4.463 4.463 4.314 0.149 RESID 10 (L): CA 57.438 57.438 57.408 0.030 RESID 10 (L): CB 42.943 42.943 41.779 1.164 RESID 10 (L): H 7.432 7.432 7.790 -0.358 RESID 11 (A): N 125.146 125.146 122.806 2.340 RESID 11 (A): HA 4.411 4.411 4.533 -0.122 RESID 11 (A): CA 55.259 55.259 54.614 0.645 RESID 11 (A): CB 17.734 17.734 18.464 -0.730 RESID 11 (A): H 8.797 8.797 8.731 0.066 RESID 12 (E): N 119.871 119.871 116.992 2.879 RESID 12 (E): HA 4.117 4.117 4.153 -0.036 RESID 12 (E): CA 58.473 58.473 58.060 0.413 RESID 12 (E): CB 29.531 29.531 29.637 -0.106 RESID 12 (E): H 8.178 8.178 8.227 -0.049 RESID 13 (M): N 116.292 116.292 115.435 0.857 RESID 13 (M): HA 4.296 4.296 4.635 -0.339 RESID 13 (M): CA 56.797 56.797 55.801 0.996 RESID 13 (M): CB 33.221 33.221 33.634 -0.413 RESID 13 (M): H 7.619 7.619 7.655 -0.036 RESID 14 (G): N 104.580 104.580 106.993 -2.413 RESID 14 (G): CA 44.860 44.860 44.915 -0.055 RESID 14 (G): H 7.873 7.873 7.994 -0.121 RESID 15 (F): N 118.802 118.802 118.346 0.456 RESID 15 (F): HA 5.017 5.017 4.929 0.088 RESID 15 (F): CA 56.352 56.352 54.908 1.444 RESID 15 (F): CB 39.395 39.395 42.016 -2.621 RESID 15 (F): H 6.623 6.623 7.396 -0.773 RESID 16 (P): HA 4.530 4.530 4.557 -0.027 RESID 16 (P): CA 63.064 63.064 63.041 0.022 RESID 16 (P): CB 32.293 32.293 30.275 2.018 RESID 17 (L): N 128.389 128.389 124.219 4.170 RESID 17 (L): HA 3.945 3.945 4.441 -0.496 RESID 17 (L): CA 59.601 59.601 53.873 5.728 RESID 17 (L): CB 42.248 42.248 39.918 2.330 RESID 17 (L): H 9.041 9.041 8.172 0.869 RESID 18 (E): N 114.837 114.837 124.279 -9.442 RESID 18 (E): HA 4.067 4.067 3.930 0.137 RESID 18 (E): CA 59.139 59.139 59.650 -0.511 RESID 18 (E): CB 28.874 28.874 29.537 -0.663 RESID 18 (E): H 9.267 9.267 8.057 1.210 RESID 19 (A): N 119.137 119.137 121.484 -2.347 RESID 19 (A): HA 3.918 3.918 4.125 -0.207 RESID 19 (A): CA 54.872 54.872 55.095 -0.223 RESID 19 (A): CB 17.972 17.972 18.231 -0.259 RESID 19 (A): H 6.838 6.838 8.543 -1.705 RESID 20 (C): N 116.877 116.877 117.603 -0.726 RESID 20 (C): HA 3.891 3.891 4.252 -0.361 RESID 20 (C): CA 63.356 63.356 62.305 1.051 RESID 20 (C): CB 28.018 28.018 27.594 0.424 RESID 20 (C): H 7.610 7.610 8.387 -0.777 RESID 21 (R): N 117.434 117.434 120.582 -3.148 RESID 21 (R): HA 3.696 3.696 3.904 -0.208 RESID 21 (R): CA 60.192 60.192 59.706 0.486 RESID 21 (R): CB 30.175 30.175 30.127 0.048 RESID 21 (R): H 7.965 7.965 7.742 0.223 RESID 22 (K): N 117.667 117.667 117.736 -0.069 RESID 22 (K): HA 3.412 3.412 3.979 -0.567 RESID 22 (K): CA 60.181 60.181 58.654 1.527 RESID 22 (K): CB 32.085 32.085 31.890 0.195 RESID 22 (K): H 7.392 7.392 8.428 -1.036 RESID 23 (A): N 120.670 120.670 123.833 -3.163 RESID 23 (A): HA 3.015 3.015 3.890 -0.875 RESID 23 (A): CA 54.845 54.845 54.770 0.075 RESID 23 (A): CB 19.900 19.900 17.965 1.935 RESID 23 (A): H 8.043 8.043 7.837 0.206 RESID 24 (V): N 117.629 117.629 119.627 -1.998 RESID 24 (V): HA 3.510 3.510 3.575 -0.065 RESID 24 (V): CA 65.665 65.665 66.632 -0.967 RESID 24 (V): CB 32.009 32.009 31.601 0.408 RESID 24 (V): H 7.381 7.381 8.534 -1.153 RESID 25 (Y): N 120.392 120.392 121.662 -1.270 RESID 25 (Y): HA 3.860 3.860 3.956 -0.096 RESID 25 (Y): CA 62.098 62.098 61.542 0.556 RESID 25 (Y): CB 38.735 38.735 38.268 0.467 RESID 25 (Y): H 8.029 8.029 7.472 0.557 RESID 26 (F): N 116.460 116.460 115.780 0.680 RESID 26 (F): HA 4.181 4.181 3.938 0.243 RESID 26 (F): CA 60.345 60.345 60.160 0.185 RESID 26 (F): CB 37.917 37.917 38.273 -0.356 RESID 26 (F): H 9.102 9.102 8.034 1.068 RESID 27 (T): N 106.212 106.212 108.211 -1.999 RESID 27 (T): HA 4.477 4.477 3.935 0.542 RESID 27 (T): CA 61.195 61.195 63.441 -2.246 RESID 27 (T): CB 69.061 69.061 69.215 -0.154 RESID 27 (T): H 7.050 7.050 7.920 -0.870 RESID 28 (G): N 107.275 107.275 110.054 -2.779 RESID 28 (G): CA 46.575 46.575 44.812 1.762 RESID 28 (G): H 7.278 7.278 7.487 -0.209 RESID 29 (N): N 118.189 118.189 115.924 2.265 RESID 29 (N): HA 4.342 4.342 4.293 0.049 RESID 29 (N): CA 53.614 53.614 53.970 -0.356 RESID 29 (N): CB 37.302 37.302 37.318 -0.016 RESID 29 (N): H 8.704 8.704 8.600 0.104 RESID 30 (M): N 119.241 119.241 117.345 1.896 RESID 30 (M): HA 4.791 4.791 4.578 0.213 RESID 30 (M): CA 53.943 53.943 54.551 -0.608 RESID 30 (M): CB 33.263 33.263 33.476 -0.213 RESID 30 (M): H 8.921 8.921 7.955 0.966 RESID 31 (G): N 109.623 109.623 105.150 4.473 RESID 31 (G): CA 44.151 44.151 44.463 -0.312 RESID 31 (G): H 8.349 8.349 7.753 0.596 RESID 32 (A): N 121.096 121.096 124.352 -3.256 RESID 32 (A): HA 3.980 3.980 4.081 -0.101 RESID 32 (A): CA 55.192 55.192 54.428 0.764 RESID 32 (A): CB 19.058 19.058 19.036 0.022 RESID 32 (A): H 8.899 8.899 8.660 0.239 RESID 33 (E): N 119.428 119.428 119.186 0.242 RESID 33 (E): HA 4.095 4.095 4.172 -0.077 RESID 33 (E): CA 60.864 60.864 58.942 1.922 RESID 33 (E): CB 28.661 28.661 29.074 -0.413 RESID 33 (E): H 8.705 8.705 8.676 0.029 RESID 34 (V): N 117.216 117.216 120.610 -3.394 RESID 34 (V): HA 4.062 4.062 3.879 0.183 RESID 34 (V): CA 65.178 65.178 65.846 -0.668 RESID 34 (V): CB 31.684 31.684 31.364 0.320 RESID 34 (V): H 8.178 8.178 7.925 0.253 RESID 35 (A): N 123.635 123.635 121.957 1.678 RESID 35 (A): HA 4.289 4.289 4.276 0.013 RESID 35 (A): CA 54.787 54.787 54.700 0.087 RESID 35 (A): CB 19.794 19.794 18.303 1.491 RESID 35 (A): H 7.178 7.178 7.779 -0.601 RESID 36 (F): N 120.976 120.976 120.454 0.522 RESID 36 (F): HA 4.079 4.079 4.136 -0.057 RESID 36 (F): CA 61.339 61.339 61.829 -0.490 RESID 36 (F): CB 38.952 38.952 39.311 -0.359 RESID 36 (F): H 8.832 8.832 8.956 -0.124 RESID 37 (N): N 114.823 114.823 117.716 -2.893 RESID 37 (N): HA 4.318 4.318 4.303 0.015 RESID 37 (N): CA 56.379 56.379 55.994 0.385 RESID 37 (N): CB 38.288 38.288 38.336 -0.048 RESID 37 (N): H 7.591 7.591 8.332 -0.741 RESID 38 (W): N 119.984 119.984 121.101 -1.117 RESID 38 (W): HA 4.191 4.191 4.444 -0.253 RESID 38 (W): CA 62.279 62.279 60.615 1.664 RESID 38 (W): CB 30.545 30.545 29.573 0.972 RESID 38 (W): H 7.630 7.630 7.937 -0.307 RESID 39 (I): N 121.183 121.183 120.703 0.480 RESID 39 (I): HA 3.647 3.647 3.970 -0.323 RESID 39 (I): CA 65.651 65.651 62.889 2.761 RESID 39 (I): CB 36.375 36.375 38.116 -1.741 RESID 39 (I): H 8.017 8.017 8.087 -0.070 RESID 40 (I): N 115.084 115.084 116.575 -1.491 RESID 40 (I): HA 3.665 3.665 3.708 -0.043 RESID 40 (I): CA 63.224 63.224 64.236 -1.012 RESID 40 (I): CB 36.681 36.681 37.269 -0.588 RESID 40 (I): H 7.474 7.474 7.468 0.006 RESID 41 (V): N 116.045 116.045 117.647 -1.602 RESID 41 (V): HA 3.661 3.661 3.735 -0.074 RESID 41 (V): CA 64.452 64.452 63.688 0.764 RESID 41 (V): CB 32.156 32.156 32.098 0.058 RESID 41 (V): H 7.054 7.054 7.565 -0.511 RESID 42 (H): N 115.595 115.595 118.075 -2.480 RESID 42 (H): HA 4.098 4.098 4.602 -0.504 RESID 42 (H): CA 57.365 57.365 57.040 0.325 RESID 42 (H): CB 28.251 28.251 30.802 -2.551 RESID 42 (H): H 7.353 7.353 7.612 -0.259 RESID 43 (M): N 117.495 117.495 117.765 -0.270 RESID 43 (M): HA 2.064 2.064 3.613 -1.549 RESID 43 (M): CA 57.980 57.980 57.884 0.096 RESID 43 (M): CB 32.258 32.258 31.946 0.312 RESID 43 (M): H 7.373 7.373 7.342 0.031 RESID 44 (E): N 116.844 116.844 116.229 0.615 RESID 44 (E): HA 4.346 4.346 4.029 0.317 RESID 44 (E): CA 55.838 55.838 56.469 -0.631 RESID 44 (E): CB 29.351 29.351 29.233 0.118 RESID 44 (E): H 8.102 8.102 8.039 0.063 RESID 45 (E): N 121.925 121.925 121.152 0.773 RESID 45 (E): HA 4.426 4.426 4.386 0.040 RESID 45 (E): CA 55.141 55.141 53.470 1.671 RESID 45 (E): CB 28.513 28.513 29.069 -0.556 RESID 45 (E): H 7.853 7.853 7.318 0.535 RESID 46 (P): HA 4.440 4.440 4.304 0.136 RESID 46 (P): CA 65.070 65.070 65.274 -0.204 RESID 46 (P): CB 31.850 31.850 32.086 -0.236 RESID 47 (D): N 115.051 115.051 116.459 -1.408 RESID 47 (D): HA 4.686 4.686 4.723 -0.037 RESID 47 (D): CA 52.841 52.841 52.302 0.539 RESID 47 (D): CB 39.711 39.711 40.291 -0.580 RESID 47 (D): H 8.437 8.437 8.338 0.099 RESID 48 (F): N 122.693 122.693 118.063 4.630 RESID 48 (F): HA 4.522 4.522 4.399 0.123 RESID 48 (F): CA 60.887 60.887 58.820 2.067 RESID 48 (F): CB 40.495 40.495 38.744 1.751 RESID 48 (F): H 7.695 7.695 7.902 -0.207 RESID 49 (A): N 117.185 117.185 120.272 -3.087 RESID 49 (A): HA 4.099 4.099 4.219 -0.120 RESID 49 (A): CA 51.211 51.211 50.833 0.378 RESID 49 (A): CB 19.067 19.067 20.068 -1.001 RESID 49 (A): H 8.643 8.643 7.011 1.632 RESID 50 (E): N 119.707 119.707 119.720 -0.013 RESID 50 (E): HA 4.412 4.412 4.728 -0.316 RESID 50 (E): CA 54.755 54.755 53.469 1.286 RESID 50 (E): CB 29.274 29.274 29.933 -0.659 RESID 50 (E): H 7.412 7.412 8.412 -1.000 RESID 51 (P): HA 4.315 4.315 4.528 -0.213 RESID 51 (P): CA 62.863 62.863 62.834 0.028 RESID 51 (P): CB 32.408 32.408 30.419 1.989 RESID 52 (L): N 123.507 123.507 123.545 -0.038 RESID 52 (L): HA 4.210 4.210 4.558 -0.348 RESID 52 (L): CA 55.217 55.217 54.244 0.973 RESID 52 (L): CB 42.918 42.918 42.189 0.729 RESID 52 (L): H 8.475 8.475 7.901 0.574 RESID 53 (T): N 119.005 119.005 118.059 0.946 RESID 53 (T): HA 4.292 4.292 4.074 0.218 RESID 53 (T): CA 61.478 61.478 63.070 -1.592 RESID 53 (T): CB 69.752 69.752 69.024 0.728 RESID 53 (T): H 8.371 8.371 8.358 0.013 RESID 54 (M): N 124.439 124.439 126.622 -2.183 RESID 54 (M): HA 4.651 4.651 4.542 0.109 RESID 54 (M): CA 53.235 53.235 54.412 -1.177 RESID 54 (M): CB 32.605 32.605 32.993 -0.388 RESID 54 (M): H 8.264 8.264 8.232 0.032 RESID 55 (P): HA 4.368 4.368 4.338 0.030 RESID 55 (P): CA 63.668 63.668 62.883 0.785 RESID 55 (P): CB 32.038 32.038 32.563 -0.525 RESID 56 (G): N 109.663 109.663 107.709 1.954 RESID 56 (G): CA 45.314 45.314 44.185 1.129 RESID 56 (G): H 8.461 8.461 7.560 0.901 RESID 57 (Y): N 120.317 120.317 116.030 4.287 RESID 57 (Y): HA 4.528 4.528 4.538 -0.010 RESID 57 (Y): CA 58.132 58.132 55.092 3.040 RESID 57 (Y): CB 38.958 38.958 36.751 2.207 RESID 57 (Y): H 8.033 8.033 7.607 0.426 RESID 58 (G): N 111.694 111.694 110.205 1.489 RESID 58 (G): CA 45.489 45.489 44.843 0.646 RESID 58 (G): H 8.423 8.423 8.155 0.268 RESID 59 (G): N 108.403 108.403 109.241 -0.838 RESID 59 (G): CA 45.210 45.210 45.399 -0.189 RESID 59 (G): H 7.871 7.871 7.641 0.230 RESID 60 (A): N 123.835 123.835 121.935 1.900 RESID 60 (A): HA 4.294 4.294 4.722 -0.428 RESID 60 (A): CA 52.710 52.710 51.712 0.998 RESID 60 (A): CB 19.353 19.353 20.783 -1.430 RESID 60 (A): H 8.207 8.207 8.289 -0.082 RESID 61 (A): N 123.032 123.032 125.376 -2.344 RESID 61 (A): HA 4.316 4.316 4.579 -0.263 RESID 61 (A): CA 52.751 52.751 51.858 0.893 RESID 61 (A): CB 19.096 19.096 19.792 -0.696 RESID 61 (A): H 8.331 8.331 8.142 0.189 RESID 62 (S): N 114.625 114.625 117.302 -2.677 RESID 62 (S): HA 4.406 4.406 4.143 0.263 RESID 62 (S): CA 58.283 58.283 58.279 0.004 RESID 62 (S): CB 63.858 63.858 61.971 1.887 RESID 62 (S): H 8.158 8.158 8.693 -0.535 RESID 63 (A): N 125.890 125.890 124.043 1.847 RESID 63 (A): HA 4.314 4.314 4.275 0.039 RESID 63 (A): CA 52.926 52.926 52.240 0.686 RESID 63 (A): CB 19.216 19.216 17.785 1.431 RESID 63 (A): H 8.294 8.294 8.249 0.045 RESID 64 (G): N 107.980 107.980 110.630 -2.650 RESID 64 (G): CA 45.324 45.324 44.940 0.384 RESID 64 (G): H 8.321 8.321 8.100 0.221 RESID 65 (A): N 123.524 123.524 121.823 1.701 RESID 65 (A): HA 4.330 4.330 4.398 -0.068 RESID 65 (A): CA 52.589 52.589 51.894 0.695 RESID 65 (A): CB 19.438 19.438 20.038 -0.601 RESID 65 (A): H 8.088 8.088 7.998 0.090 RESID 66 (S): N 115.072 115.072 117.484 -2.412 RESID 66 (S): HA 4.442 4.442 4.357 0.085 RESID 66 (S): CA 58.334 58.334 57.508 0.827 RESID 66 (S): CB 63.804 63.804 61.907 1.897 RESID 66 (S): H 8.297 8.297 8.386 -0.089 RESID 67 (V): N 121.228 121.228 124.052 -2.824 RESID 67 (V): HA 4.075 4.075 3.903 0.172 RESID 67 (V): CA 62.417 62.417 62.144 0.273 RESID 67 (V): CB 32.611 32.611 32.234 0.377 RESID 67 (V): H 8.007 8.007 7.419 0.588 RESID 68 (F): N 123.068 123.068 126.495 -3.427 RESID 68 (F): HA 4.618 4.618 4.779 -0.161 RESID 68 (F): CA 57.981 57.981 57.803 0.178 RESID 68 (F): CB 39.618 39.618 39.923 -0.305 RESID 68 (F): H 8.255 8.255 8.325 -0.070 RESID 69 (G): N 110.709 110.709 107.172 3.537 RESID 69 (G): CA 45.339 45.339 45.219 0.120 RESID 69 (G): H 8.234 8.234 9.018 -0.784 RESID 70 (A): N 123.857 123.857 122.072 1.785 RESID 70 (A): HA 4.348 4.348 4.571 -0.223 RESID 70 (A): CA 52.626 52.626 52.442 0.184 RESID 70 (A): CB 19.386 19.386 19.486 -0.100 RESID 70 (A): H 8.140 8.140 8.192 -0.052 RESID 71 (S): N 115.019 115.019 114.948 0.071 RESID 71 (S): HA 4.441 4.441 4.229 0.212 RESID 71 (S): CA 58.592 58.592 58.518 0.074 RESID 71 (S): CB 63.975 63.975 62.650 1.325 RESID 71 (S): H 8.379 8.379 8.365 0.014 RESID 72 (G): N 110.640 110.640 107.480 3.160 RESID 72 (G): CA 45.546 45.546 45.038 0.508 RESID 72 (G): H 8.395 8.395 8.326 0.069 RESID 73 (L): N 121.191 121.191 121.556 -0.365 RESID 73 (L): HA 4.319 4.319 4.634 -0.315 RESID 73 (L): CA 55.292 55.292 55.553 -0.261 RESID 73 (L): CB 42.355 42.355 42.149 0.206 RESID 73 (L): H 8.088 8.088 8.414 -0.326 RESID 74 (D): N 120.099 120.099 119.126 0.973 RESID 74 (D): HA 4.549 4.549 4.746 -0.197 RESID 74 (D): CA 54.451 54.451 53.379 1.072 RESID 74 (D): CB 41.071 41.071 42.230 -1.159 RESID 74 (D): H 8.312 8.312 7.951 0.361 RESID 75 (N): N 118.544 118.544 117.864 0.680 RESID 75 (N): HA 4.627 4.627 4.747 -0.120 RESID 75 (N): CA 53.043 53.043 52.642 0.401 RESID 75 (N): CB 38.723 38.723 39.682 -0.959 RESID 75 (N): H 8.254 8.254 8.270 -0.016 RESID 76 (Q): N 121.475 121.475 118.900 2.575 RESID 76 (Q): HA 4.527 4.527 4.684 -0.157 RESID 76 (Q): CA 53.613 53.613 53.424 0.189 RESID 76 (Q): CB 28.697 28.697 30.799 -2.102 RESID 76 (Q): H 8.228 8.228 8.437 -0.209 RESID 77 (P): HA 4.566 4.566 4.474 0.092 RESID 77 (P): CA 61.219 61.219 62.013 -0.794 RESID 77 (P): CB 31.453 31.453 31.402 0.050 RESID 78 (P): HA 4.449 4.449 4.439 0.010 RESID 78 (P): CA 62.743 62.743 63.022 -0.279 RESID 78 (P): CB 32.168 32.168 31.734 0.434 RESID 79 (E): N 127.716 127.716 126.176 1.540 RESID 79 (E): HA 3.843 3.843 3.824 0.019 RESID 79 (E): CA 59.074 59.074 59.689 -0.615 RESID 79 (E): CB 28.921 28.921 28.933 -0.012 RESID 79 (E): H 9.073 9.073 8.798 0.275 RESID 80 (E): N 117.579 117.579 120.443 -2.864 RESID 80 (E): HA 4.120 4.120 4.100 0.020 RESID 80 (E): CA 59.468 59.468 59.163 0.305 RESID 80 (E): CB 28.680 28.680 29.137 -0.457 RESID 80 (E): H 9.604 9.604 8.757 0.847 RESID 81 (I): N 117.488 117.488 119.842 -2.354 RESID 81 (I): HA 4.068 4.068 3.856 0.212 RESID 81 (I): CA 63.261 63.261 64.349 -1.088 RESID 81 (I): CB 37.248 37.248 38.337 -1.089 RESID 81 (I): H 7.172 7.172 7.625 -0.453 RESID 82 (V): N 121.739 121.739 118.455 3.284 RESID 82 (V): HA 3.143 3.143 3.651 -0.508 RESID 82 (V): CA 67.507 67.507 66.580 0.927 RESID 82 (V): CB 31.816 31.816 31.278 0.538 RESID 82 (V): H 7.591 7.591 8.589 -0.998 RESID 83 (A): N 118.311 118.311 123.049 -4.738 RESID 83 (A): HA 4.341 4.341 4.007 0.334 RESID 83 (A): CA 54.186 54.186 55.145 -0.959 RESID 83 (A): CB 18.026 18.026 18.206 -0.180 RESID 83 (A): H 8.260 8.260 7.765 0.495 RESID 84 (I): N 119.780 119.780 119.293 0.487 RESID 84 (I): HA 3.737 3.737 3.606 0.131 RESID 84 (I): CA 65.095 65.095 65.490 -0.396 RESID 84 (I): CB 38.070 38.070 38.011 0.059 RESID 84 (I): H 7.298 7.298 7.653 -0.355 RESID 85 (I): N 119.424 119.424 119.292 0.132 RESID 85 (I): HA 3.884 3.884 3.769 0.115 RESID 85 (I): CA 66.207 66.207 65.891 0.316 RESID 85 (I): CB 38.043 38.043 37.981 0.062 RESID 85 (I): H 7.426 7.426 8.540 -1.114 RESID 86 (T): N 112.538 112.538 114.354 -1.816 RESID 86 (T): HA 4.669 4.669 4.317 0.352 RESID 86 (T): CA 64.995 64.995 65.315 -0.320 RESID 86 (T): CB 68.293 68.293 68.594 -0.301 RESID 86 (T): H 9.097 9.097 8.368 0.729 RESID 87 (S): N 120.681 120.681 116.607 4.074 RESID 87 (S): HA 4.397 4.397 4.322 0.075 RESID 87 (S): CA 61.715 61.715 60.303 1.412 RESID 87 (S): CB 62.804 62.804 63.065 -0.261 RESID 87 (S): H 8.250 8.250 8.126 0.124 RESID 88 (M): N 119.753 119.753 118.053 1.700 RESID 88 (M): HA 4.399 4.399 4.306 0.093 RESID 88 (M): CA 56.596 56.596 55.742 0.854 RESID 88 (M): CB 33.330 33.330 32.725 0.605 RESID 88 (M): H 7.550 7.550 7.774 -0.224 RESID 89 (G): N 105.282 105.282 103.632 1.650 RESID 89 (G): CA 44.767 44.767 44.620 0.147 RESID 89 (G): H 7.866 7.866 7.496 0.370 RESID 90 (F): N 118.182 118.182 119.800 -1.618 RESID 90 (F): HA 4.721 4.721 4.958 -0.237 RESID 90 (F): CA 57.670 57.670 56.594 1.076 RESID 90 (F): CB 39.706 39.706 40.873 -1.167 RESID 90 (F): H 6.675 6.675 7.580 -0.905 RESID 91 (Q): N 118.581 118.581 118.400 0.181 RESID 91 (Q): HA 4.356 4.356 4.675 -0.319 RESID 91 (Q): CA 55.485 55.485 54.367 1.117 RESID 91 (Q): CB 29.969 29.969 31.749 -1.780 RESID 91 (Q): H 8.854 8.854 8.548 0.306 RESID 92 (R): N 124.037 124.037 127.708 -3.671 RESID 92 (R): HA 3.624 3.624 3.946 -0.322 RESID 92 (R): CA 60.847 60.847 60.608 0.239 RESID 92 (R): CB 29.579 29.579 29.922 -0.343 RESID 92 (R): H 9.124 9.124 8.936 0.188 RESID 93 (N): N 115.060 115.060 117.455 -2.395 RESID 93 (N): HA 4.395 4.395 4.466 -0.071 RESID 93 (N): CA 56.562 56.562 56.261 0.301 RESID 93 (N): CB 37.059 37.059 37.754 -0.695 RESID 93 (N): H 9.117 9.117 8.545 0.572 RESID 94 (Q): N 119.980 119.980 119.075 0.905 RESID 94 (Q): HA 3.933 3.933 4.091 -0.158 RESID 94 (Q): CA 58.775 58.775 59.091 -0.316 RESID 94 (Q): CB 29.075 29.075 28.576 0.499 RESID 94 (Q): H 7.033 7.033 8.540 -1.507 RESID 95 (A): N 120.823 120.823 122.893 -2.070 RESID 95 (A): HA 3.761 3.761 4.036 -0.275 RESID 95 (A): CA 55.680 55.680 55.121 0.559 RESID 95 (A): CB 19.601 19.601 18.528 1.073 RESID 95 (A): H 7.996 7.996 8.379 -0.383 RESID 96 (I): N 116.250 116.250 120.248 -3.998 RESID 96 (I): HA 3.420 3.420 3.504 -0.084 RESID 96 (I): CA 65.611 65.611 66.112 -0.501 RESID 96 (I): CB 37.869 37.869 37.916 -0.047 RESID 96 (I): H 8.408 8.408 8.348 0.060 RESID 97 (Q): N 118.601 118.601 119.105 -0.504 RESID 97 (Q): HA 3.734 3.734 3.716 0.018 RESID 97 (Q): CA 59.011 59.011 59.219 -0.208 RESID 97 (Q): CB 28.425 28.425 28.509 -0.084 RESID 97 (Q): H 7.767 7.767 8.081 -0.314 RESID 98 (A): N 121.375 121.375 122.715 -1.340 RESID 98 (A): HA 2.748 2.748 3.029 -0.281 RESID 98 (A): CA 54.408 54.408 54.824 -0.416 RESID 98 (A): CB 20.084 20.084 18.330 1.754 RESID 98 (A): H 7.905 7.905 7.563 0.342 RESID 99 (L): N 118.409 118.409 118.955 -0.546 RESID 99 (L): HA 3.717 3.717 4.026 -0.309 RESID 99 (L): CA 57.529 57.529 57.260 0.269 RESID 99 (L): CB 40.714 40.714 41.409 -0.695 RESID 99 (L): H 7.938 7.938 8.339 -0.401 RESID 100 (R): N 119.771 119.771 119.206 0.565 RESID 100 (R): HA 4.107 4.107 3.817 0.290 RESID 100 (R): CA 59.182 59.182 59.430 -0.248 RESID 100 (R): CB 30.021 30.021 29.824 0.197 RESID 100 (R): H 8.248 8.248 8.310 -0.062 RESID 101 (A): N 119.288 119.288 119.767 -0.479 RESID 101 (A): HA 3.983 3.983 4.137 -0.154 RESID 101 (A): CA 53.663 53.663 54.255 -0.592 RESID 101 (A): CB 17.946 17.946 18.417 -0.471 RESID 101 (A): H 7.324 7.324 7.338 -0.014 RESID 102 (T): N 105.233 105.233 107.377 -2.144 RESID 102 (T): HA 4.429 4.429 4.152 0.277 RESID 102 (T): CA 60.535 60.535 62.848 -2.313 RESID 102 (T): CB 71.036 71.036 69.464 1.572 RESID 102 (T): H 7.113 7.113 7.894 -0.781 RESID 103 (N): N 119.293 119.293 118.877 0.416 RESID 103 (N): HA 4.343 4.343 4.225 0.118 RESID 103 (N): CA 54.462 54.462 53.751 0.711 RESID 103 (N): CB 36.960 36.960 36.771 0.189 RESID 103 (N): H 7.701 7.701 7.899 -0.198 RESID 104 (N): N 108.274 108.274 110.645 -2.371 RESID 104 (N): HA 3.956 3.956 4.220 -0.264 RESID 104 (N): CA 54.757 54.757 54.672 0.085 RESID 104 (N): CB 36.151 36.151 37.156 -1.005 RESID 104 (N): H 9.048 9.048 8.798 0.250 RESID 105 (N): N 118.458 118.458 118.178 0.280 RESID 105 (N): HA 4.728 4.728 4.760 -0.032 RESID 105 (N): CA 53.081 53.081 52.590 0.491 RESID 105 (N): CB 40.405 40.405 39.103 1.302 RESID 105 (N): H 7.061 7.061 7.505 -0.444 RESID 106 (L): N 128.727 128.727 128.241 0.486 RESID 106 (L): HA 3.732 3.732 3.980 -0.248 RESID 106 (L): CA 59.307 59.307 59.247 0.060 RESID 106 (L): CB 42.071 42.071 42.163 -0.092 RESID 106 (L): H 8.718 8.718 8.306 0.412 RESID 107 (E): N 117.325 117.325 117.916 -0.591 RESID 107 (E): HA 3.890 3.890 3.951 -0.061 RESID 107 (E): CA 60.871 60.871 59.759 1.112 RESID 107 (E): CB 28.881 28.881 28.915 -0.034 RESID 107 (E): H 8.390 8.390 8.358 0.032 RESID 108 (R): N 117.912 117.912 119.945 -2.033 RESID 108 (R): HA 4.265 4.265 4.151 0.114 RESID 108 (R): CA 58.748 58.748 58.873 -0.125 RESID 108 (R): CB 30.650 30.650 30.243 0.407 RESID 108 (R): H 8.410 8.410 8.870 -0.460 RESID 109 (A): N 127.124 127.124 123.379 3.745 RESID 109 (A): HA 3.900 3.900 4.110 -0.210 RESID 109 (A): CA 55.518 55.518 55.339 0.179 RESID 109 (A): CB 17.772 17.772 18.347 -0.575 RESID 109 (A): H 9.083 9.083 8.260 0.823 RESID 110 (L): N 118.715 118.715 118.960 -0.245 RESID 110 (L): HA 3.777 3.777 3.828 -0.051 RESID 110 (L): CA 57.997 57.997 58.111 -0.114 RESID 110 (L): CB 40.963 40.963 41.517 -0.554 RESID 110 (L): H 8.215 8.215 8.115 0.100 RESID 111 (D): N 118.516 118.516 119.939 -1.423 RESID 111 (D): HA 4.484 4.484 4.333 0.151 RESID 111 (D): CA 57.634 57.634 58.249 -0.615 RESID 111 (D): CB 41.026 41.026 40.896 0.130 RESID 111 (D): H 7.400 7.400 8.267 -0.867 RESID 112 (W): N 122.780 122.780 120.714 2.066 RESID 112 (W): HA 4.097 4.097 4.363 -0.266 RESID 112 (W): CA 62.365 62.365 61.228 1.137 RESID 112 (W): CB 29.490 29.490 29.892 -0.402 RESID 112 (W): H 8.525 8.525 8.299 0.226 RESID 113 (I): N 122.469 122.469 119.712 2.757 RESID 113 (I): HA 3.575 3.575 3.658 -0.083 RESID 113 (I): CA 66.239 66.239 64.964 1.275 RESID 113 (I): CB 37.688 37.688 37.321 0.367 RESID 113 (I): H 8.618 8.618 8.955 -0.337 RESID 114 (F): N 118.665 118.665 121.343 -2.678 RESID 114 (F): HA 4.386 4.386 4.184 0.202 RESID 114 (F): CA 60.111 60.111 60.968 -0.857 RESID 114 (F): CB 38.344 38.344 39.129 -0.785 RESID 114 (F): H 8.109 8.109 8.437 -0.328 RESID 115 (S): N 111.172 111.172 113.314 -2.142 RESID 115 (S): HA 4.333 4.333 4.101 0.232 RESID 115 (S): CA 58.593 58.593 58.910 -0.317 RESID 115 (S): CB 64.067 64.067 63.328 0.739 RESID 115 (S): H 7.723 7.723 7.498 0.225 RESID 116 (H): N 119.686 119.686 119.659 0.027 RESID 116 (H): HA 4.749 4.749 4.690 0.059 RESID 116 (H): CA 54.476 54.476 53.446 1.030 RESID 116 (H): CB 27.310 27.310 29.599 -2.289 RESID 116 (H): H 7.407 7.407 7.650 -0.243 RESID 117 (P): HA 4.465 4.465 4.134 0.331 RESID 117 (P): CA 64.170 64.170 65.471 -1.301 RESID 117 (P): CB 31.939 31.939 32.303 -0.365 RESID 118 (E): N 119.986 119.986 113.093 6.893 RESID 118 (E): HA 4.338 4.338 4.396 -0.058 RESID 118 (E): CA 56.440 56.440 56.711 -0.271 RESID 118 (E): CB 29.469 29.469 30.886 -1.417 RESID 118 (E): H 8.667 8.667 8.253 0.414 RESID 119 (F): N 121.581 121.581 120.885 0.696 RESID 119 (F): HA 4.632 4.632 4.679 -0.047 RESID 119 (F): CA 57.981 57.981 57.817 0.164 RESID 119 (F): CB 39.805 39.805 40.145 -0.340 RESID 119 (F): H 8.054 8.054 7.903 0.151 RESID 120 (E): N 123.882 123.882 119.910 3.972 RESID 120 (E): HA 4.273 4.273 4.088 0.185 RESID 120 (E): CA 56.127 56.127 57.316 -1.190 RESID 120 (E): CB 30.789 30.789 29.285 1.504 RESID 120 (E): H 8.264 8.264 8.033 0.231 RESID 121 (E): N 122.504 122.504 120.604 1.900 RESID 121 (E): HA 4.213 4.213 4.528 -0.315 RESID 121 (E): CA 56.634 56.634 55.512 1.122 RESID 121 (E): CB 30.580 30.580 30.934 -0.354 RESID 121 (E): H 8.398 8.398 8.191 0.207 RESID 122 (D): N 121.820 121.820 119.947 1.873 RESID 122 (D): HA 4.627 4.627 4.434 0.193 RESID 122 (D): CA 54.443 54.443 54.467 -0.024 RESID 122 (D): CB 41.237 41.237 40.462 0.775 RESID 122 (D): H 8.478 8.478 8.435 0.043 RESID 123 (S): N 116.397 116.397 117.364 -0.967 RESID 123 (S): HA 4.392 4.392 4.470 -0.078 RESID 123 (S): CA 58.605 58.605 58.232 0.373 RESID 123 (S): CB 64.064 64.064 63.303 0.761 RESID 123 (S): H 8.236 8.236 8.437 -0.201 RESID 124 (D): N 122.070 122.070 127.632 -5.562 RESID 124 (D): HA 4.599 4.599 4.633 -0.034 RESID 124 (D): CA 54.501 54.501 55.340 -0.839 RESID 124 (D): CB 41.106 41.106 40.645 0.460 RESID 124 (D): H 8.378 8.378 8.839 -0.461 RESID 125 (F): N 120.274 120.274 121.052 -0.778 RESID 125 (F): HA 4.623 4.623 4.544 0.079 RESID 125 (F): CA 57.913 57.913 58.911 -0.998 RESID 125 (F): CB 39.601 39.601 39.745 -0.144 RESID 125 (F): H 8.049 8.049 8.086 -0.037 N HA C CA CB H RESID 3 (D): -2.261 0.045 ----- -0.877 1.755 -0.592 RESID 4 (E): 6.313 -0.057 ----- 0.308 0.020 0.475 RESID 5 (S): -0.267 0.037 ----- 0.109 -0.226 0.248 RESID 6 (S): 1.890 0.042 ----- 0.145 0.383 -0.300 RESID 7 (V): -1.994 -0.651 ----- 1.744 -0.048 -0.384 RESID 8 (M): -1.929 0.229 ----- 0.071 0.217 -0.069 RESID 9 (Q): 0.058 -0.037 ----- 0.657 0.037 0.075 RESID 10 (L): -0.462 0.149 ----- 0.030 1.164 -0.358 RESID 11 (A): 2.340 -0.122 ----- 0.645 -0.730 0.066 RESID 12 (E): 2.879 -0.036 ----- 0.413 -0.106 -0.049 RESID 13 (M): 0.857 -0.339 ----- 0.996 -0.413 -0.036 RESID 14 (G): -2.413 ----- ----- -0.055 ----- -0.121 RESID 15 (F): 0.456 0.088 ----- 1.444 -2.621 -0.773 RESID 16 (P): ----- -0.027 ----- 0.022 2.018 ----- RESID 17 (L): 4.170 -0.496 ----- 5.728 2.330 0.869 RESID 18 (E): -9.442 0.137 ----- -0.511 -0.663 1.210 RESID 19 (A): -2.347 -0.207 ----- -0.223 -0.259 -1.705 RESID 20 (C): -0.726 -0.361 ----- 1.051 0.424 -0.777 RESID 21 (R): -3.148 -0.208 ----- 0.486 0.048 0.223 RESID 22 (K): -0.069 -0.567 ----- 1.527 0.195 -1.036 RESID 23 (A): -3.163 -0.875 ----- 0.075 1.935 0.206 RESID 24 (V): -1.998 -0.065 ----- -0.967 0.408 -1.153 RESID 25 (Y): -1.270 -0.096 ----- 0.556 0.467 0.557 RESID 26 (F): 0.680 0.243 ----- 0.185 -0.356 1.068 RESID 27 (T): -1.999 0.542 ----- -2.246 -0.154 -0.870 RESID 28 (G): -2.779 ----- ----- 1.762 ----- -0.209 RESID 29 (N): 2.265 0.049 ----- -0.356 -0.016 0.104 RESID 30 (M): 1.896 0.213 ----- -0.608 -0.213 0.966 RESID 31 (G): 4.473 ----- ----- -0.312 ----- 0.596 RESID 32 (A): -3.256 -0.101 ----- 0.764 0.022 0.239 RESID 33 (E): 0.242 -0.077 ----- 1.922 -0.413 0.029 RESID 34 (V): -3.394 0.183 ----- -0.668 0.320 0.253 RESID 35 (A): 1.678 0.013 ----- 0.087 1.491 -0.601 RESID 36 (F): 0.522 -0.057 ----- -0.490 -0.359 -0.124 RESID 37 (N): -2.893 0.015 ----- 0.385 -0.048 -0.741 RESID 38 (W): -1.117 -0.253 ----- 1.664 0.972 -0.307 RESID 39 (I): 0.480 -0.323 ----- 2.761 -1.741 -0.070 RESID 40 (I): -1.491 -0.043 ----- -1.012 -0.588 0.006 RESID 41 (V): -1.602 -0.074 ----- 0.764 0.058 -0.511 RESID 42 (H): -2.480 -0.504 ----- 0.325 -2.551 -0.259 RESID 43 (M): -0.270 -1.549 ----- 0.096 0.312 0.031 RESID 44 (E): 0.615 0.317 ----- -0.631 0.118 0.063 RESID 45 (E): 0.773 0.040 ----- 1.671 -0.556 0.535 RESID 46 (P): ----- 0.136 ----- -0.204 -0.236 ----- RESID 47 (D): -1.408 -0.037 ----- 0.539 -0.580 0.099 RESID 48 (F): 4.630 0.123 ----- 2.067 1.751 -0.207 RESID 49 (A): -3.087 -0.120 ----- 0.378 -1.001 1.632 RESID 50 (E): -0.013 -0.316 ----- 1.286 -0.659 -1.000 RESID 51 (P): ----- -0.213 ----- 0.028 1.989 ----- RESID 52 (L): -0.038 -0.348 ----- 0.973 0.729 0.574 RESID 53 (T): 0.946 0.218 ----- -1.592 0.728 0.013 RESID 54 (M): -2.183 0.109 ----- -1.177 -0.388 0.032 RESID 55 (P): ----- 0.030 ----- 0.785 -0.525 ----- RESID 56 (G): 1.954 ----- ----- 1.129 ----- 0.901 RESID 57 (Y): 4.287 -0.010 ----- 3.040 2.207 0.426 RESID 58 (G): 1.489 ----- ----- 0.646 ----- 0.268 RESID 59 (G): -0.838 ----- ----- -0.189 ----- 0.230 RESID 60 (A): 1.900 -0.428 ----- 0.998 -1.430 -0.082 RESID 61 (A): -2.344 -0.263 ----- 0.893 -0.696 0.189 RESID 62 (S): -2.677 0.263 ----- 0.004 1.887 -0.535 RESID 63 (A): 1.847 0.039 ----- 0.686 1.431 0.045 RESID 64 (G): -2.650 ----- ----- 0.384 ----- 0.221 RESID 65 (A): 1.701 -0.068 ----- 0.695 -0.601 0.090 RESID 66 (S): -2.412 0.085 ----- 0.827 1.897 -0.089 RESID 67 (V): -2.824 0.172 ----- 0.273 0.377 0.588 RESID 68 (F): -3.427 -0.161 ----- 0.178 -0.305 -0.070 RESID 69 (G): 3.537 ----- ----- 0.120 ----- -0.784 RESID 70 (A): 1.785 -0.223 ----- 0.184 -0.100 -0.052 RESID 71 (S): 0.071 0.212 ----- 0.074 1.325 0.014 RESID 72 (G): 3.160 ----- ----- 0.508 ----- 0.069 RESID 73 (L): -0.365 -0.315 ----- -0.261 0.206 -0.326 RESID 74 (D): 0.973 -0.197 ----- 1.072 -1.159 0.361 RESID 75 (N): 0.680 -0.120 ----- 0.401 -0.959 -0.016 RESID 76 (Q): 2.575 -0.157 ----- 0.189 -2.102 -0.209 RESID 77 (P): ----- 0.092 ----- -0.794 0.050 ----- RESID 78 (P): ----- 0.010 ----- -0.279 0.434 ----- RESID 79 (E): 1.540 0.019 ----- -0.615 -0.012 0.275 RESID 80 (E): -2.864 0.020 ----- 0.305 -0.457 0.847 RESID 81 (I): -2.354 0.212 ----- -1.088 -1.089 -0.453 RESID 82 (V): 3.284 -0.508 ----- 0.927 0.538 -0.998 RESID 83 (A): -4.738 0.334 ----- -0.959 -0.180 0.495 RESID 84 (I): 0.487 0.131 ----- -0.396 0.059 -0.355 RESID 85 (I): 0.132 0.115 ----- 0.316 0.062 -1.114 RESID 86 (T): -1.816 0.352 ----- -0.320 -0.301 0.729 RESID 87 (S): 4.074 0.075 ----- 1.412 -0.261 0.124 RESID 88 (M): 1.700 0.093 ----- 0.854 0.605 -0.224 RESID 89 (G): 1.650 ----- ----- 0.147 ----- 0.370 RESID 90 (F): -1.618 -0.237 ----- 1.076 -1.167 -0.905 RESID 91 (Q): 0.181 -0.319 ----- 1.117 -1.780 0.306 RESID 92 (R): -3.671 -0.322 ----- 0.239 -0.343 0.188 RESID 93 (N): -2.395 -0.071 ----- 0.301 -0.695 0.572 RESID 94 (Q): 0.905 -0.158 ----- -0.316 0.499 -1.507 RESID 95 (A): -2.070 -0.275 ----- 0.559 1.073 -0.383 RESID 96 (I): -3.998 -0.084 ----- -0.501 -0.047 0.060 RESID 97 (Q): -0.504 0.018 ----- -0.208 -0.084 -0.314 RESID 98 (A): -1.340 -0.281 ----- -0.416 1.754 0.342 RESID 99 (L): -0.546 -0.309 ----- 0.269 -0.695 -0.401 RESID 100 (R): 0.565 0.290 ----- -0.248 0.197 -0.062 RESID 101 (A): -0.479 -0.154 ----- -0.592 -0.471 -0.014 RESID 102 (T): -2.144 0.277 ----- -2.313 1.572 -0.781 RESID 103 (N): 0.416 0.118 ----- 0.711 0.189 -0.198 RESID 104 (N): -2.371 -0.264 ----- 0.085 -1.005 0.250 RESID 105 (N): 0.280 -0.032 ----- 0.491 1.302 -0.444 RESID 106 (L): 0.486 -0.248 ----- 0.060 -0.092 0.412 RESID 107 (E): -0.591 -0.061 ----- 1.112 -0.034 0.032 RESID 108 (R): -2.033 0.114 ----- -0.125 0.407 -0.460 RESID 109 (A): 3.745 -0.210 ----- 0.179 -0.575 0.823 RESID 110 (L): -0.245 -0.051 ----- -0.114 -0.554 0.100 RESID 111 (D): -1.423 0.151 ----- -0.615 0.130 -0.867 RESID 112 (W): 2.066 -0.266 ----- 1.137 -0.402 0.226 RESID 113 (I): 2.757 -0.083 ----- 1.275 0.367 -0.337 RESID 114 (F): -2.678 0.202 ----- -0.857 -0.785 -0.328 RESID 115 (S): -2.142 0.232 ----- -0.317 0.739 0.225 RESID 116 (H): 0.027 0.059 ----- 1.030 -2.289 -0.243 RESID 117 (P): ----- 0.331 ----- -1.301 -0.365 ----- RESID 118 (E): 6.893 -0.058 ----- -0.271 -1.417 0.414 RESID 119 (F): 0.696 -0.047 ----- 0.164 -0.340 0.151 RESID 120 (E): 3.972 0.185 ----- -1.190 1.504 0.231 RESID 121 (E): 1.900 -0.315 ----- 1.122 -0.354 0.207 RESID 122 (D): 1.873 0.193 ----- -0.024 0.775 0.043 RESID 123 (S): -0.967 -0.078 ----- 0.373 0.761 -0.201 RESID 124 (D): -5.562 -0.034 ----- -0.839 0.460 -0.461 RESID 125 (F): -0.778 0.079 ----- -0.998 -0.144 -0.037 DATA CS_STAT_INFO N RMS: 2.539 ppm Count: 117 Average Difference: 0.231 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 129 Average Difference: 0.038 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 124 Average Difference: -0.275 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 114 Average Difference: -0.030 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 117 Average Difference: 0.041 +/- 0.541 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 117.266 117.266 122.705 -5.439 RESID 2 (I): HA 3.919 3.919 4.439 -0.520 RESID 2 (I): CA 60.653 60.653 60.852 -0.199 RESID 2 (I): CB 41.029 41.029 39.304 1.725 RESID 2 (I): H 7.746 7.746 8.251 -0.505 RESID 3 (D): N 125.895 125.895 129.428 -3.533 RESID 3 (D): HA 4.606 4.606 4.606 -0.000 RESID 3 (D): CA 54.349 54.349 55.000 -0.651 RESID 3 (D): CB 41.214 41.214 39.533 1.681 RESID 3 (D): H 8.328 8.328 8.990 -0.662 RESID 4 (E): N 128.620 128.620 122.374 6.246 RESID 4 (E): HA 3.948 3.948 4.172 -0.224 RESID 4 (E): CA 58.981 58.981 58.512 0.469 RESID 4 (E): CB 29.631 29.631 29.602 0.029 RESID 4 (E): H 8.991 8.991 8.225 0.766 RESID 5 (S): N 115.342 115.342 115.831 -0.489 RESID 5 (S): HA 4.254 4.254 4.171 0.083 RESID 5 (S): CA 61.961 61.961 61.996 -0.035 RESID 5 (S): CB 62.222 62.222 62.715 -0.493 RESID 5 (S): H 8.634 8.634 8.481 0.153 RESID 6 (S): N 119.418 119.418 117.641 1.777 RESID 6 (S): HA 4.354 4.354 4.275 0.079 RESID 6 (S): CA 61.729 61.729 61.687 0.042 RESID 6 (S): CB 63.366 63.366 62.927 0.439 RESID 6 (S): H 7.670 7.670 7.922 -0.252 RESID 7 (V): N 120.774 120.774 122.352 -1.578 RESID 7 (V): HA 3.234 3.234 3.880 -0.646 RESID 7 (V): CA 67.151 67.151 65.132 2.018 RESID 7 (V): CB 31.792 31.792 31.770 0.022 RESID 7 (V): H 7.286 7.286 7.645 -0.359 RESID 8 (M): N 116.159 116.159 118.761 -2.602 RESID 8 (M): HA 4.356 4.356 4.003 0.353 RESID 8 (M): CA 57.482 57.482 59.604 -2.122 RESID 8 (M): CB 31.341 31.341 32.132 -0.791 RESID 8 (M): H 8.244 8.244 8.134 0.110 RESID 9 (Q): N 119.708 119.708 119.274 0.434 RESID 9 (Q): HA 4.101 4.101 4.037 0.064 RESID 9 (Q): CA 59.331 59.331 58.719 0.612 RESID 9 (Q): CB 28.880 28.880 28.271 0.609 RESID 9 (Q): H 7.855 7.855 8.123 -0.268 RESID 10 (L): N 118.986 118.986 118.853 0.133 RESID 10 (L): HA 4.463 4.463 4.079 0.384 RESID 10 (L): CA 57.438 57.438 57.567 -0.129 RESID 10 (L): CB 42.943 42.943 41.312 1.631 RESID 10 (L): H 7.432 7.432 7.790 -0.358 RESID 11 (A): N 125.146 125.146 122.024 3.122 RESID 11 (A): HA 4.411 4.411 4.476 -0.065 RESID 11 (A): CA 55.259 55.259 54.439 0.820 RESID 11 (A): CB 17.734 17.734 18.681 -0.947 RESID 11 (A): H 8.797 8.797 8.302 0.495 RESID 12 (E): N 119.871 119.871 117.283 2.588 RESID 12 (E): HA 4.117 4.117 4.173 -0.056 RESID 12 (E): CA 58.473 58.473 58.594 -0.122 RESID 12 (E): CB 29.531 29.531 29.826 -0.295 RESID 12 (E): H 8.178 8.178 8.407 -0.229 RESID 13 (M): N 116.292 116.292 113.448 2.844 RESID 13 (M): HA 4.296 4.296 4.781 -0.485 RESID 13 (M): CA 56.797 56.797 54.788 2.009 RESID 13 (M): CB 33.221 33.221 33.434 -0.213 RESID 13 (M): H 7.619 7.619 7.268 0.351 RESID 14 (G): N 104.580 104.580 108.026 -3.446 RESID 14 (G): CA 44.860 44.860 44.824 0.036 RESID 14 (G): H 7.873 7.873 7.712 0.161 RESID 15 (F): N 118.802 118.802 118.500 0.302 RESID 15 (F): HA 5.017 5.017 4.209 0.808 RESID 15 (F): CA 56.352 56.352 58.171 -1.819 RESID 15 (F): CB 39.395 39.395 38.676 0.719 RESID 15 (F): H 6.623 6.623 7.671 -1.048 RESID 16 (P): HA 4.530 4.530 4.535 -0.005 RESID 16 (P): CA 63.064 63.064 63.166 -0.102 RESID 16 (P): CB 32.293 32.293 30.959 1.333 RESID 17 (L): N 128.389 128.389 126.966 1.423 RESID 17 (L): HA 3.945 3.945 4.338 -0.393 RESID 17 (L): CA 59.601 59.601 54.075 5.526 RESID 17 (L): CB 42.248 42.248 39.643 2.605 RESID 17 (L): H 9.041 9.041 8.123 0.918 RESID 18 (E): N 114.837 114.837 124.673 -9.836 RESID 18 (E): HA 4.067 4.067 3.945 0.122 RESID 18 (E): CA 59.139 59.139 59.547 -0.408 RESID 18 (E): CB 28.874 28.874 29.545 -0.671 RESID 18 (E): H 9.267 9.267 8.449 0.818 RESID 19 (A): N 119.137 119.137 122.301 -3.164 RESID 19 (A): HA 3.918 3.918 4.141 -0.223 RESID 19 (A): CA 54.872 54.872 55.239 -0.367 RESID 19 (A): CB 17.972 17.972 18.201 -0.229 RESID 19 (A): H 6.838 6.838 8.265 -1.427 RESID 20 (C): N 116.877 116.877 117.808 -0.931 RESID 20 (C): HA 3.891 3.891 4.305 -0.414 RESID 20 (C): CA 63.356 63.356 60.831 2.525 RESID 20 (C): CB 28.018 28.018 26.454 1.564 RESID 20 (C): H 7.610 7.610 8.445 -0.835 RESID 21 (R): N 117.434 117.434 120.760 -3.326 RESID 21 (R): HA 3.696 3.696 3.927 -0.231 RESID 21 (R): CA 60.192 60.192 60.000 0.192 RESID 21 (R): CB 30.175 30.175 30.243 -0.068 RESID 21 (R): H 7.965 7.965 7.779 0.186 RESID 22 (K): N 117.667 117.667 117.790 -0.123 RESID 22 (K): HA 3.412 3.412 4.251 -0.839 RESID 22 (K): CA 60.181 60.181 59.011 1.170 RESID 22 (K): CB 32.085 32.085 32.158 -0.073 RESID 22 (K): H 7.392 7.392 8.548 -1.156 RESID 23 (A): N 120.670 120.670 123.789 -3.119 RESID 23 (A): HA 3.015 3.015 4.110 -1.095 RESID 23 (A): CA 54.845 54.845 54.892 -0.047 RESID 23 (A): CB 19.900 19.900 18.227 1.673 RESID 23 (A): H 8.043 8.043 7.851 0.192 RESID 24 (V): N 117.629 117.629 119.844 -2.215 RESID 24 (V): HA 3.510 3.510 3.559 -0.049 RESID 24 (V): CA 65.665 65.665 66.850 -1.185 RESID 24 (V): CB 32.009 32.009 31.681 0.327 RESID 24 (V): H 7.381 7.381 8.758 -1.377 RESID 25 (Y): N 120.392 120.392 121.473 -1.081 RESID 25 (Y): HA 3.860 3.860 4.107 -0.247 RESID 25 (Y): CA 62.098 62.098 60.962 1.136 RESID 25 (Y): CB 38.735 38.735 38.699 0.036 RESID 25 (Y): H 8.029 8.029 7.676 0.353 RESID 26 (F): N 116.460 116.460 118.511 -2.051 RESID 26 (F): HA 4.181 4.181 4.005 0.176 RESID 26 (F): CA 60.345 60.345 60.548 -0.203 RESID 26 (F): CB 37.917 37.917 39.246 -1.329 RESID 26 (F): H 9.102 9.102 8.369 0.733 RESID 27 (T): N 106.212 106.212 109.338 -3.126 RESID 27 (T): HA 4.477 4.477 3.693 0.784 RESID 27 (T): CA 61.195 61.195 62.616 -1.421 RESID 27 (T): CB 69.061 69.061 69.078 -0.017 RESID 27 (T): H 7.050 7.050 7.962 -0.912 RESID 28 (G): N 107.275 107.275 109.703 -2.428 RESID 28 (G): CA 46.575 46.575 44.801 1.774 RESID 28 (G): H 7.278 7.278 7.336 -0.058 RESID 29 (N): N 118.189 118.189 115.456 2.733 RESID 29 (N): HA 4.342 4.342 4.348 -0.006 RESID 29 (N): CA 53.614 53.614 54.204 -0.590 RESID 29 (N): CB 37.302 37.302 36.688 0.614 RESID 29 (N): H 8.704 8.704 8.702 0.002 RESID 30 (M): N 119.241 119.241 117.085 2.156 RESID 30 (M): HA 4.791 4.791 4.375 0.416 RESID 30 (M): CA 53.943 53.943 54.792 -0.849 RESID 30 (M): CB 33.263 33.263 32.785 0.478 RESID 30 (M): H 8.921 8.921 7.567 1.354 RESID 31 (G): N 109.623 109.623 104.994 4.629 RESID 31 (G): CA 44.151 44.151 44.283 -0.132 RESID 31 (G): H 8.349 8.349 7.449 0.899 RESID 32 (A): N 121.096 121.096 122.427 -1.331 RESID 32 (A): HA 3.980 3.980 4.233 -0.253 RESID 32 (A): CA 55.192 55.192 54.169 1.023 RESID 32 (A): CB 19.058 19.058 19.101 -0.043 RESID 32 (A): H 8.899 8.899 8.550 0.349 RESID 33 (E): N 119.428 119.428 119.065 0.363 RESID 33 (E): HA 4.095 4.095 4.067 0.028 RESID 33 (E): CA 60.864 60.864 59.846 1.018 RESID 33 (E): CB 28.661 28.661 29.362 -0.701 RESID 33 (E): H 8.705 8.705 8.688 0.017 RESID 34 (V): N 117.216 117.216 119.171 -1.955 RESID 34 (V): HA 4.062 4.062 3.874 0.188 RESID 34 (V): CA 65.178 65.178 66.094 -0.916 RESID 34 (V): CB 31.684 31.684 31.541 0.143 RESID 34 (V): H 8.178 8.178 8.072 0.106 RESID 35 (A): N 123.635 123.635 122.570 1.065 RESID 35 (A): HA 4.289 4.289 4.214 0.075 RESID 35 (A): CA 54.787 54.787 54.935 -0.149 RESID 35 (A): CB 19.794 19.794 18.494 1.300 RESID 35 (A): H 7.178 7.178 7.571 -0.393 RESID 36 (F): N 120.976 120.976 120.311 0.665 RESID 36 (F): HA 4.079 4.079 4.141 -0.062 RESID 36 (F): CA 61.339 61.339 61.794 -0.455 RESID 36 (F): CB 38.952 38.952 39.237 -0.285 RESID 36 (F): H 8.832 8.832 8.944 -0.112 RESID 37 (N): N 114.823 114.823 117.421 -2.598 RESID 37 (N): HA 4.318 4.318 4.283 0.035 RESID 37 (N): CA 56.379 56.379 56.169 0.210 RESID 37 (N): CB 38.288 38.288 38.106 0.182 RESID 37 (N): H 7.591 7.591 8.613 -1.022 RESID 38 (W): N 119.984 119.984 121.851 -1.867 RESID 38 (W): HA 4.191 4.191 4.524 -0.333 RESID 38 (W): CA 62.279 62.279 60.418 1.861 RESID 38 (W): CB 30.545 30.545 29.860 0.685 RESID 38 (W): H 7.630 7.630 8.219 -0.589 RESID 39 (I): N 121.183 121.183 121.141 0.042 RESID 39 (I): HA 3.647 3.647 3.890 -0.243 RESID 39 (I): CA 65.651 65.651 63.035 2.616 RESID 39 (I): CB 36.375 36.375 38.132 -1.757 RESID 39 (I): H 8.017 8.017 8.275 -0.258 RESID 40 (I): N 115.084 115.084 116.562 -1.478 RESID 40 (I): HA 3.665 3.665 3.740 -0.075 RESID 40 (I): CA 63.224 63.224 64.256 -1.032 RESID 40 (I): CB 36.681 36.681 37.287 -0.606 RESID 40 (I): H 7.474 7.474 7.455 0.019 RESID 41 (V): N 116.045 116.045 119.217 -3.172 RESID 41 (V): HA 3.661 3.661 3.579 0.082 RESID 41 (V): CA 64.452 64.452 65.782 -1.330 RESID 41 (V): CB 32.156 32.156 31.579 0.577 RESID 41 (V): H 7.054 7.054 7.452 -0.398 RESID 42 (H): N 115.595 115.595 116.455 -0.860 RESID 42 (H): HA 4.098 4.098 4.589 -0.491 RESID 42 (H): CA 57.365 57.365 56.200 1.165 RESID 42 (H): CB 28.251 28.251 28.603 -0.352 RESID 42 (H): H 7.353 7.353 7.837 -0.484 RESID 43 (M): N 117.495 117.495 118.221 -0.726 RESID 43 (M): HA 2.064 2.064 3.731 -1.667 RESID 43 (M): CA 57.980 57.980 58.080 -0.100 RESID 43 (M): CB 32.258 32.258 31.631 0.627 RESID 43 (M): H 7.373 7.373 7.517 -0.144 RESID 44 (E): N 116.844 116.844 116.020 0.824 RESID 44 (E): HA 4.346 4.346 3.939 0.407 RESID 44 (E): CA 55.838 55.838 56.660 -0.821 RESID 44 (E): CB 29.351 29.351 29.044 0.306 RESID 44 (E): H 8.102 8.102 7.760 0.342 RESID 45 (E): N 121.925 121.925 120.927 0.998 RESID 45 (E): HA 4.426 4.426 4.391 0.035 RESID 45 (E): CA 55.141 55.141 54.352 0.789 RESID 45 (E): CB 28.513 28.513 29.360 -0.847 RESID 45 (E): H 7.853 7.853 7.183 0.670 RESID 46 (P): HA 4.440 4.440 4.315 0.125 RESID 46 (P): CA 65.070 65.070 65.528 -0.457 RESID 46 (P): CB 31.850 31.850 31.978 -0.128 RESID 47 (D): N 115.051 115.051 116.038 -0.987 RESID 47 (D): HA 4.686 4.686 4.683 0.003 RESID 47 (D): CA 52.841 52.841 52.574 0.267 RESID 47 (D): CB 39.711 39.711 40.438 -0.727 RESID 47 (D): H 8.437 8.437 8.482 -0.045 RESID 48 (F): N 122.693 122.693 117.055 5.638 RESID 48 (F): HA 4.522 4.522 4.327 0.195 RESID 48 (F): CA 60.887 60.887 57.869 3.018 RESID 48 (F): CB 40.495 40.495 38.696 1.799 RESID 48 (F): H 7.695 7.695 7.793 -0.098 RESID 49 (A): N 117.185 117.185 120.443 -3.258 RESID 49 (A): HA 4.099 4.099 4.477 -0.378 RESID 49 (A): CA 51.211 51.211 50.440 0.771 RESID 49 (A): CB 19.067 19.067 20.349 -1.282 RESID 49 (A): H 8.643 8.643 7.079 1.564 RESID 50 (E): N 119.707 119.707 124.569 -4.862 RESID 50 (E): HA 4.412 4.412 4.260 0.152 RESID 50 (E): CA 54.755 54.755 54.609 0.146 RESID 50 (E): CB 29.274 29.274 29.419 -0.145 RESID 50 (E): H 7.412 7.412 8.438 -1.026 RESID 51 (P): HA 4.315 4.315 4.508 -0.193 RESID 51 (P): CA 62.863 62.863 62.816 0.047 RESID 51 (P): CB 32.408 32.408 30.828 1.581 RESID 52 (L): N 123.507 123.507 124.015 -0.508 RESID 52 (L): HA 4.210 4.210 4.636 -0.426 RESID 52 (L): CA 55.217 55.217 55.010 0.207 RESID 52 (L): CB 42.918 42.918 41.885 1.033 RESID 52 (L): H 8.475 8.475 7.938 0.537 RESID 53 (T): N 119.005 119.005 117.191 1.814 RESID 53 (T): HA 4.292 4.292 4.165 0.127 RESID 53 (T): CA 61.478 61.478 62.687 -1.209 RESID 53 (T): CB 69.752 69.752 69.095 0.657 RESID 53 (T): H 8.371 8.371 8.072 0.299 RESID 54 (M): N 124.439 124.439 122.292 2.147 RESID 54 (M): HA 4.651 4.651 4.725 -0.074 RESID 54 (M): CA 53.235 53.235 52.851 0.384 RESID 54 (M): CB 32.605 32.605 31.901 0.704 RESID 54 (M): H 8.264 8.264 7.959 0.305 RESID 55 (P): HA 4.368 4.368 4.450 -0.082 RESID 55 (P): CA 63.668 63.668 62.671 0.997 RESID 55 (P): CB 32.038 32.038 32.340 -0.302 RESID 56 (G): N 109.663 109.663 107.944 1.719 RESID 56 (G): CA 45.314 45.314 44.440 0.874 RESID 56 (G): H 8.461 8.461 8.111 0.350 RESID 57 (Y): N 120.317 120.317 123.557 -3.240 RESID 57 (Y): HA 4.528 4.528 4.440 0.088 RESID 57 (Y): CA 58.132 58.132 58.925 -0.793 RESID 57 (Y): CB 38.958 38.958 39.109 -0.151 RESID 57 (Y): H 8.033 8.033 8.583 -0.550 RESID 58 (G): N 111.694 111.694 114.107 -2.413 RESID 58 (G): CA 45.489 45.489 44.262 1.227 RESID 58 (G): H 8.423 8.423 7.871 0.552 RESID 59 (G): N 108.403 108.403 107.020 1.383 RESID 59 (G): CA 45.210 45.210 44.605 0.605 RESID 59 (G): H 7.871 7.871 7.803 0.068 RESID 60 (A): N 123.835 123.835 122.078 1.757 RESID 60 (A): HA 4.294 4.294 4.154 0.140 RESID 60 (A): CA 52.710 52.710 53.010 -0.300 RESID 60 (A): CB 19.353 19.353 19.234 0.119 RESID 60 (A): H 8.207 8.207 8.268 -0.061 RESID 61 (A): N 123.032 123.032 126.145 -3.113 RESID 61 (A): HA 4.316 4.316 4.364 -0.048 RESID 61 (A): CA 52.751 52.751 51.721 1.030 RESID 61 (A): CB 19.096 19.096 19.151 -0.055 RESID 61 (A): H 8.331 8.331 8.337 -0.006 RESID 62 (S): N 114.625 114.625 115.517 -0.892 RESID 62 (S): HA 4.406 4.406 4.654 -0.248 RESID 62 (S): CA 58.283 58.283 57.607 0.676 RESID 62 (S): CB 63.858 63.858 64.579 -0.721 RESID 62 (S): H 8.158 8.158 7.729 0.429 RESID 63 (A): N 125.890 125.890 129.104 -3.214 RESID 63 (A): HA 4.314 4.314 4.514 -0.200 RESID 63 (A): CA 52.926 52.926 51.820 1.106 RESID 63 (A): CB 19.216 19.216 18.059 1.157 RESID 63 (A): H 8.294 8.294 8.732 -0.438 RESID 64 (G): N 107.980 107.980 110.131 -2.151 RESID 64 (G): CA 45.324 45.324 45.920 -0.596 RESID 64 (G): H 8.321 8.321 8.885 -0.564 RESID 65 (A): N 123.524 123.524 122.092 1.432 RESID 65 (A): HA 4.330 4.330 4.398 -0.068 RESID 65 (A): CA 52.589 52.589 51.704 0.885 RESID 65 (A): CB 19.438 19.438 19.318 0.120 RESID 65 (A): H 8.088 8.088 7.988 0.100 RESID 66 (S): N 115.072 115.072 115.486 -0.414 RESID 66 (S): HA 4.442 4.442 4.372 0.070 RESID 66 (S): CA 58.334 58.334 58.320 0.014 RESID 66 (S): CB 63.804 63.804 63.207 0.597 RESID 66 (S): H 8.297 8.297 8.378 -0.081 RESID 67 (V): N 121.228 121.228 120.057 1.171 RESID 67 (V): HA 4.075 4.075 4.110 -0.035 RESID 67 (V): CA 62.417 62.417 64.046 -1.629 RESID 67 (V): CB 32.611 32.611 31.596 1.015 RESID 67 (V): H 8.007 8.007 8.181 -0.174 RESID 68 (F): N 123.068 123.068 121.655 1.413 RESID 68 (F): HA 4.618 4.618 4.800 -0.182 RESID 68 (F): CA 57.981 57.981 57.913 0.068 RESID 68 (F): CB 39.618 39.618 38.778 0.840 RESID 68 (F): H 8.255 8.255 8.343 -0.088 RESID 69 (G): N 110.709 110.709 107.426 3.283 RESID 69 (G): CA 45.339 45.339 45.193 0.146 RESID 69 (G): H 8.234 8.234 7.297 0.937 RESID 70 (A): N 123.857 123.857 123.650 0.207 RESID 70 (A): HA 4.348 4.348 4.409 -0.061 RESID 70 (A): CA 52.626 52.626 53.061 -0.435 RESID 70 (A): CB 19.386 19.386 19.278 0.108 RESID 70 (A): H 8.140 8.140 8.536 -0.396 RESID 71 (S): N 115.019 115.019 113.000 2.019 RESID 71 (S): HA 4.441 4.441 4.141 0.300 RESID 71 (S): CA 58.592 58.592 60.219 -1.627 RESID 71 (S): CB 63.975 63.975 62.335 1.640 RESID 71 (S): H 8.379 8.379 8.435 -0.056 RESID 72 (G): N 110.640 110.640 107.884 2.756 RESID 72 (G): CA 45.546 45.546 44.702 0.844 RESID 72 (G): H 8.395 8.395 8.230 0.165 RESID 73 (L): N 121.191 121.191 121.086 0.105 RESID 73 (L): HA 4.319 4.319 3.903 0.416 RESID 73 (L): CA 55.292 55.292 54.895 0.397 RESID 73 (L): CB 42.355 42.355 39.002 3.353 RESID 73 (L): H 8.088 8.088 8.148 -0.060 RESID 74 (D): N 120.099 120.099 121.654 -1.555 RESID 74 (D): HA 4.549 4.549 4.587 -0.038 RESID 74 (D): CA 54.451 54.451 54.609 -0.158 RESID 74 (D): CB 41.071 41.071 40.265 0.806 RESID 74 (D): H 8.312 8.312 8.605 -0.293 RESID 75 (N): N 118.544 118.544 122.453 -3.909 RESID 75 (N): HA 4.627 4.627 4.918 -0.291 RESID 75 (N): CA 53.043 53.043 52.912 0.131 RESID 75 (N): CB 38.723 38.723 39.358 -0.635 RESID 75 (N): H 8.254 8.254 7.909 0.345 RESID 76 (Q): N 121.475 121.475 122.089 -0.614 RESID 76 (Q): HA 4.527 4.527 4.414 0.113 RESID 76 (Q): CA 53.613 53.613 54.221 -0.608 RESID 76 (Q): CB 28.697 28.697 29.636 -0.939 RESID 76 (Q): H 8.228 8.228 8.294 -0.066 RESID 77 (P): HA 4.566 4.566 4.427 0.139 RESID 77 (P): CA 61.219 61.219 62.063 -0.844 RESID 77 (P): CB 31.453 31.453 31.222 0.231 RESID 78 (P): HA 4.449 4.449 4.456 -0.007 RESID 78 (P): CA 62.743 62.743 62.940 -0.197 RESID 78 (P): CB 32.168 32.168 32.013 0.155 RESID 79 (E): N 127.716 127.716 126.965 0.751 RESID 79 (E): HA 3.843 3.843 3.830 0.013 RESID 79 (E): CA 59.074 59.074 59.897 -0.823 RESID 79 (E): CB 28.921 28.921 28.851 0.070 RESID 79 (E): H 9.073 9.073 8.957 0.116 RESID 80 (E): N 117.579 117.579 120.301 -2.722 RESID 80 (E): HA 4.120 4.120 4.094 0.026 RESID 80 (E): CA 59.468 59.468 59.192 0.276 RESID 80 (E): CB 28.680 28.680 29.128 -0.448 RESID 80 (E): H 9.604 9.604 8.791 0.813 RESID 81 (I): N 117.488 117.488 119.675 -2.187 RESID 81 (I): HA 4.068 4.068 3.870 0.198 RESID 81 (I): CA 63.261 63.261 64.313 -1.052 RESID 81 (I): CB 37.248 37.248 38.398 -1.150 RESID 81 (I): H 7.172 7.172 7.582 -0.410 RESID 82 (V): N 121.739 121.739 118.744 2.995 RESID 82 (V): HA 3.143 3.143 3.641 -0.498 RESID 82 (V): CA 67.507 67.507 66.588 0.919 RESID 82 (V): CB 31.816 31.816 31.258 0.558 RESID 82 (V): H 7.591 7.591 8.652 -1.061 RESID 83 (A): N 118.311 118.311 123.259 -4.948 RESID 83 (A): HA 4.341 4.341 4.016 0.325 RESID 83 (A): CA 54.186 54.186 55.249 -1.063 RESID 83 (A): CB 18.026 18.026 18.345 -0.319 RESID 83 (A): H 8.260 8.260 7.914 0.346 RESID 84 (I): N 119.780 119.780 119.651 0.129 RESID 84 (I): HA 3.737 3.737 3.594 0.143 RESID 84 (I): CA 65.095 65.095 65.477 -0.382 RESID 84 (I): CB 38.070 38.070 38.004 0.066 RESID 84 (I): H 7.298 7.298 7.675 -0.377 RESID 85 (I): N 119.424 119.424 119.110 0.314 RESID 85 (I): HA 3.884 3.884 3.756 0.128 RESID 85 (I): CA 66.207 66.207 65.917 0.290 RESID 85 (I): CB 38.043 38.043 37.964 0.079 RESID 85 (I): H 7.426 7.426 8.631 -1.205 RESID 86 (T): N 112.538 112.538 114.355 -1.817 RESID 86 (T): HA 4.669 4.669 4.322 0.347 RESID 86 (T): CA 64.995 64.995 65.244 -0.249 RESID 86 (T): CB 68.293 68.293 68.529 -0.236 RESID 86 (T): H 9.097 9.097 8.321 0.776 RESID 87 (S): N 120.681 120.681 117.459 3.222 RESID 87 (S): HA 4.397 4.397 4.363 0.034 RESID 87 (S): CA 61.715 61.715 60.733 0.982 RESID 87 (S): CB 62.804 62.804 62.963 -0.159 RESID 87 (S): H 8.250 8.250 8.245 0.005 RESID 88 (M): N 119.753 119.753 118.167 1.586 RESID 88 (M): HA 4.399 4.399 4.374 0.025 RESID 88 (M): CA 56.596 56.596 55.516 1.080 RESID 88 (M): CB 33.330 33.330 32.709 0.621 RESID 88 (M): H 7.550 7.550 7.776 -0.226 RESID 89 (G): N 105.282 105.282 103.750 1.532 RESID 89 (G): CA 44.767 44.767 44.633 0.134 RESID 89 (G): H 7.866 7.866 7.488 0.378 RESID 90 (F): N 118.182 118.182 119.675 -1.493 RESID 90 (F): HA 4.721 4.721 4.877 -0.156 RESID 90 (F): CA 57.670 57.670 56.649 1.021 RESID 90 (F): CB 39.706 39.706 40.938 -1.232 RESID 90 (F): H 6.675 6.675 7.592 -0.917 RESID 91 (Q): N 118.581 118.581 118.516 0.065 RESID 91 (Q): HA 4.356 4.356 4.671 -0.315 RESID 91 (Q): CA 55.485 55.485 54.522 0.963 RESID 91 (Q): CB 29.969 29.969 31.624 -1.655 RESID 91 (Q): H 8.854 8.854 8.533 0.321 RESID 92 (R): N 124.037 124.037 127.891 -3.854 RESID 92 (R): HA 3.624 3.624 3.929 -0.305 RESID 92 (R): CA 60.847 60.847 60.665 0.182 RESID 92 (R): CB 29.579 29.579 29.868 -0.289 RESID 92 (R): H 9.124 9.124 8.928 0.196 RESID 93 (N): N 115.060 115.060 117.710 -2.650 RESID 93 (N): HA 4.395 4.395 4.495 -0.100 RESID 93 (N): CA 56.562 56.562 56.081 0.480 RESID 93 (N): CB 37.059 37.059 37.553 -0.494 RESID 93 (N): H 9.117 9.117 8.565 0.552 RESID 94 (Q): N 119.980 119.980 118.977 1.003 RESID 94 (Q): HA 3.933 3.933 4.137 -0.204 RESID 94 (Q): CA 58.775 58.775 59.347 -0.572 RESID 94 (Q): CB 29.075 29.075 28.458 0.617 RESID 94 (Q): H 7.033 7.033 8.502 -1.469 RESID 95 (A): N 120.823 120.823 122.933 -2.110 RESID 95 (A): HA 3.761 3.761 4.007 -0.246 RESID 95 (A): CA 55.680 55.680 55.181 0.499 RESID 95 (A): CB 19.601 19.601 18.487 1.114 RESID 95 (A): H 7.996 7.996 8.476 -0.480 RESID 96 (I): N 116.250 116.250 120.171 -3.921 RESID 96 (I): HA 3.420 3.420 3.495 -0.075 RESID 96 (I): CA 65.611 65.611 66.070 -0.459 RESID 96 (I): CB 37.869 37.869 37.884 -0.015 RESID 96 (I): H 8.408 8.408 8.250 0.158 RESID 97 (Q): N 118.601 118.601 119.188 -0.587 RESID 97 (Q): HA 3.734 3.734 3.687 0.047 RESID 97 (Q): CA 59.011 59.011 59.250 -0.239 RESID 97 (Q): CB 28.425 28.425 28.506 -0.081 RESID 97 (Q): H 7.767 7.767 8.150 -0.383 RESID 98 (A): N 121.375 121.375 122.496 -1.121 RESID 98 (A): HA 2.748 2.748 3.027 -0.279 RESID 98 (A): CA 54.408 54.408 54.822 -0.414 RESID 98 (A): CB 20.084 20.084 18.343 1.741 RESID 98 (A): H 7.905 7.905 7.793 0.112 RESID 99 (L): N 118.409 118.409 118.887 -0.478 RESID 99 (L): HA 3.717 3.717 4.032 -0.315 RESID 99 (L): CA 57.529 57.529 57.201 0.328 RESID 99 (L): CB 40.714 40.714 41.391 -0.677 RESID 99 (L): H 7.938 7.938 8.255 -0.317 RESID 100 (R): N 119.771 119.771 119.143 0.628 RESID 100 (R): HA 4.107 4.107 3.843 0.264 RESID 100 (R): CA 59.182 59.182 59.372 -0.190 RESID 100 (R): CB 30.021 30.021 29.850 0.171 RESID 100 (R): H 8.248 8.248 8.262 -0.014 RESID 101 (A): N 119.288 119.288 119.700 -0.412 RESID 101 (A): HA 3.983 3.983 4.102 -0.119 RESID 101 (A): CA 53.663 53.663 54.136 -0.474 RESID 101 (A): CB 17.946 17.946 18.707 -0.761 RESID 101 (A): H 7.324 7.324 7.239 0.085 RESID 102 (T): N 105.233 105.233 107.400 -2.167 RESID 102 (T): HA 4.429 4.429 4.168 0.261 RESID 102 (T): CA 60.535 60.535 62.776 -2.241 RESID 102 (T): CB 71.036 71.036 69.485 1.551 RESID 102 (T): H 7.113 7.113 7.983 -0.870 RESID 103 (N): N 119.293 119.293 119.601 -0.308 RESID 103 (N): HA 4.343 4.343 4.308 0.035 RESID 103 (N): CA 54.462 54.462 54.360 0.102 RESID 103 (N): CB 36.960 36.960 36.317 0.643 RESID 103 (N): H 7.701 7.701 8.006 -0.305 RESID 104 (N): N 108.274 108.274 109.485 -1.211 RESID 104 (N): HA 3.956 3.956 4.161 -0.205 RESID 104 (N): CA 54.757 54.757 54.773 -0.015 RESID 104 (N): CB 36.151 36.151 37.291 -1.140 RESID 104 (N): H 9.048 9.048 8.837 0.211 RESID 105 (N): N 118.458 118.458 118.471 -0.013 RESID 105 (N): HA 4.728 4.728 4.812 -0.084 RESID 105 (N): CA 53.081 53.081 51.919 1.161 RESID 105 (N): CB 40.405 40.405 38.728 1.677 RESID 105 (N): H 7.061 7.061 7.473 -0.412 RESID 106 (L): N 128.727 128.727 128.109 0.618 RESID 106 (L): HA 3.732 3.732 3.993 -0.261 RESID 106 (L): CA 59.307 59.307 58.941 0.366 RESID 106 (L): CB 42.071 42.071 42.207 -0.136 RESID 106 (L): H 8.718 8.718 8.510 0.208 RESID 107 (E): N 117.325 117.325 117.927 -0.602 RESID 107 (E): HA 3.890 3.890 3.954 -0.064 RESID 107 (E): CA 60.871 60.871 59.851 1.020 RESID 107 (E): CB 28.881 28.881 29.019 -0.138 RESID 107 (E): H 8.390 8.390 8.501 -0.111 RESID 108 (R): N 117.912 117.912 120.001 -2.089 RESID 108 (R): HA 4.265 4.265 4.137 0.128 RESID 108 (R): CA 58.748 58.748 58.857 -0.109 RESID 108 (R): CB 30.650 30.650 30.227 0.423 RESID 108 (R): H 8.410 8.410 8.384 0.026 RESID 109 (A): N 127.124 127.124 123.328 3.796 RESID 109 (A): HA 3.900 3.900 4.089 -0.189 RESID 109 (A): CA 55.518 55.518 55.311 0.207 RESID 109 (A): CB 17.772 17.772 18.357 -0.585 RESID 109 (A): H 9.083 9.083 8.278 0.805 RESID 110 (L): N 118.715 118.715 119.016 -0.301 RESID 110 (L): HA 3.777 3.777 3.789 -0.012 RESID 110 (L): CA 57.997 57.997 58.111 -0.114 RESID 110 (L): CB 40.963 40.963 41.467 -0.504 RESID 110 (L): H 8.215 8.215 8.172 0.043 RESID 111 (D): N 118.516 118.516 119.603 -1.087 RESID 111 (D): HA 4.484 4.484 4.344 0.140 RESID 111 (D): CA 57.634 57.634 58.463 -0.829 RESID 111 (D): CB 41.026 41.026 41.019 0.007 RESID 111 (D): H 7.400 7.400 8.367 -0.967 RESID 112 (W): N 122.780 122.780 120.669 2.111 RESID 112 (W): HA 4.097 4.097 4.320 -0.223 RESID 112 (W): CA 62.365 62.365 61.101 1.264 RESID 112 (W): CB 29.490 29.490 29.831 -0.341 RESID 112 (W): H 8.525 8.525 8.236 0.289 RESID 113 (I): N 122.469 122.469 119.828 2.641 RESID 113 (I): HA 3.575 3.575 3.636 -0.061 RESID 113 (I): CA 66.239 66.239 65.115 1.123 RESID 113 (I): CB 37.688 37.688 37.422 0.266 RESID 113 (I): H 8.618 8.618 8.893 -0.275 RESID 114 (F): N 118.665 118.665 121.162 -2.497 RESID 114 (F): HA 4.386 4.386 4.226 0.160 RESID 114 (F): CA 60.111 60.111 60.820 -0.709 RESID 114 (F): CB 38.344 38.344 39.153 -0.809 RESID 114 (F): H 8.109 8.109 8.578 -0.469 RESID 115 (S): N 111.172 111.172 112.481 -1.309 RESID 115 (S): HA 4.333 4.333 4.214 0.119 RESID 115 (S): CA 58.593 58.593 59.142 -0.549 RESID 115 (S): CB 64.067 64.067 63.461 0.606 RESID 115 (S): H 7.723 7.723 7.541 0.182 RESID 116 (H): N 119.686 119.686 120.170 -0.484 RESID 116 (H): HA 4.749 4.749 4.710 0.039 RESID 116 (H): CA 54.476 54.476 52.998 1.478 RESID 116 (H): CB 27.310 27.310 30.376 -3.066 RESID 116 (H): H 7.407 7.407 7.451 -0.044 RESID 117 (P): HA 4.465 4.465 4.084 0.381 RESID 117 (P): CA 64.170 64.170 64.696 -0.526 RESID 117 (P): CB 31.939 31.939 32.329 -0.390 RESID 118 (E): N 119.986 119.986 112.652 7.334 RESID 118 (E): HA 4.338 4.338 4.057 0.281 RESID 118 (E): CA 56.440 56.440 56.469 -0.029 RESID 118 (E): CB 29.469 29.469 29.807 -0.338 RESID 118 (E): H 8.667 8.667 7.943 0.724 RESID 119 (F): N 121.581 121.581 119.373 2.208 RESID 119 (F): HA 4.632 4.632 4.664 -0.032 RESID 119 (F): CA 57.981 57.981 58.303 -0.322 RESID 119 (F): CB 39.805 39.805 41.467 -1.662 RESID 119 (F): H 8.054 8.054 7.828 0.226 RESID 120 (E): N 123.882 123.882 117.355 6.527 RESID 120 (E): HA 4.273 4.273 4.279 -0.006 RESID 120 (E): CA 56.127 56.127 56.185 -0.058 RESID 120 (E): CB 30.789 30.789 29.850 0.939 RESID 120 (E): H 8.264 8.264 7.780 0.484 RESID 121 (E): N 122.504 122.504 119.805 2.699 RESID 121 (E): HA 4.213 4.213 4.731 -0.518 RESID 121 (E): CA 56.634 56.634 55.664 0.970 RESID 121 (E): CB 30.580 30.580 31.674 -1.094 RESID 121 (E): H 8.398 8.398 8.268 0.130 RESID 122 (D): N 121.820 121.820 121.600 0.220 RESID 122 (D): HA 4.627 4.627 4.717 -0.090 RESID 122 (D): CA 54.443 54.443 54.898 -0.455 RESID 122 (D): CB 41.237 41.237 41.271 -0.034 RESID 122 (D): H 8.478 8.478 8.307 0.171 RESID 123 (S): N 116.397 116.397 116.009 0.388 RESID 123 (S): HA 4.392 4.392 4.430 -0.038 RESID 123 (S): CA 58.605 58.605 60.200 -1.595 RESID 123 (S): CB 64.064 64.064 63.015 1.049 RESID 123 (S): H 8.236 8.236 8.357 -0.121 RESID 124 (D): N 122.070 122.070 120.451 1.619 RESID 124 (D): HA 4.599 4.599 4.558 0.041 RESID 124 (D): CA 54.501 54.501 55.060 -0.560 RESID 124 (D): CB 41.106 41.106 40.805 0.301 RESID 124 (D): H 8.378 8.378 8.151 0.227 RESID 125 (F): N 120.274 120.274 119.920 0.354 RESID 125 (F): HA 4.623 4.623 4.476 0.147 RESID 125 (F): CA 57.913 57.913 59.043 -1.130 RESID 125 (F): CB 39.601 39.601 39.836 -0.235 RESID 125 (F): H 8.049 8.049 7.829 0.220 N HA C CA CB H RESID 3 (D): -3.533 -0.000 ----- -0.651 1.681 -0.662 RESID 4 (E): 6.246 -0.224 ----- 0.469 0.029 0.766 RESID 5 (S): -0.489 0.083 ----- -0.035 -0.493 0.153 RESID 6 (S): 1.777 0.079 ----- 0.042 0.439 -0.252 RESID 7 (V): -1.578 -0.646 ----- 2.018 0.022 -0.359 RESID 8 (M): -2.602 0.353 ----- -2.122 -0.791 0.110 RESID 9 (Q): 0.434 0.064 ----- 0.612 0.609 -0.268 RESID 10 (L): 0.133 0.384 ----- -0.129 1.631 -0.358 RESID 11 (A): 3.122 -0.065 ----- 0.820 -0.947 0.495 RESID 12 (E): 2.588 -0.056 ----- -0.122 -0.295 -0.229 RESID 13 (M): 2.844 -0.485 ----- 2.009 -0.213 0.351 RESID 14 (G): -3.446 ----- ----- 0.036 ----- 0.161 RESID 15 (F): 0.302 0.808 ----- -1.819 0.719 -1.048 RESID 16 (P): ----- -0.005 ----- -0.102 1.333 ----- RESID 17 (L): 1.423 -0.393 ----- 5.526 2.605 0.918 RESID 18 (E): -9.836 0.122 ----- -0.408 -0.671 0.818 RESID 19 (A): -3.164 -0.223 ----- -0.367 -0.229 -1.427 RESID 20 (C): -0.931 -0.414 ----- 2.525 1.564 -0.835 RESID 21 (R): -3.326 -0.231 ----- 0.192 -0.068 0.186 RESID 22 (K): -0.123 -0.839 ----- 1.170 -0.073 -1.156 RESID 23 (A): -3.119 -1.095 ----- -0.047 1.673 0.192 RESID 24 (V): -2.215 -0.049 ----- -1.185 0.327 -1.377 RESID 25 (Y): -1.081 -0.247 ----- 1.136 0.036 0.353 RESID 26 (F): -2.051 0.176 ----- -0.203 -1.329 0.733 RESID 27 (T): -3.126 0.784 ----- -1.421 -0.017 -0.912 RESID 28 (G): -2.428 ----- ----- 1.774 ----- -0.058 RESID 29 (N): 2.733 -0.006 ----- -0.590 0.614 0.002 RESID 30 (M): 2.156 0.416 ----- -0.849 0.478 1.354 RESID 31 (G): 4.629 ----- ----- -0.132 ----- 0.899 RESID 32 (A): -1.331 -0.253 ----- 1.023 -0.043 0.349 RESID 33 (E): 0.363 0.028 ----- 1.018 -0.701 0.017 RESID 34 (V): -1.955 0.188 ----- -0.916 0.143 0.106 RESID 35 (A): 1.065 0.075 ----- -0.149 1.300 -0.393 RESID 36 (F): 0.665 -0.062 ----- -0.455 -0.285 -0.112 RESID 37 (N): -2.598 0.035 ----- 0.210 0.182 -1.022 RESID 38 (W): -1.867 -0.333 ----- 1.861 0.685 -0.589 RESID 39 (I): 0.042 -0.243 ----- 2.616 -1.757 -0.258 RESID 40 (I): -1.478 -0.075 ----- -1.032 -0.606 0.019 RESID 41 (V): -3.172 0.082 ----- -1.330 0.577 -0.398 RESID 42 (H): -0.860 -0.491 ----- 1.165 -0.352 -0.484 RESID 43 (M): -0.726 -1.667 ----- -0.100 0.627 -0.144 RESID 44 (E): 0.824 0.407 ----- -0.821 0.306 0.342 RESID 45 (E): 0.998 0.035 ----- 0.789 -0.847 0.670 RESID 46 (P): ----- 0.125 ----- -0.457 -0.128 ----- RESID 47 (D): -0.987 0.003 ----- 0.267 -0.727 -0.045 RESID 48 (F): 5.638 0.195 ----- 3.018 1.799 -0.098 RESID 49 (A): -3.258 -0.378 ----- 0.771 -1.282 1.564 RESID 50 (E): -4.862 0.152 ----- 0.146 -0.145 -1.026 RESID 51 (P): ----- -0.193 ----- 0.047 1.581 ----- RESID 52 (L): -0.508 -0.426 ----- 0.207 1.033 0.537 RESID 53 (T): 1.814 0.127 ----- -1.209 0.657 0.299 RESID 54 (M): 2.147 -0.074 ----- 0.384 0.704 0.305 RESID 55 (P): ----- -0.082 ----- 0.997 -0.302 ----- RESID 56 (G): 1.719 ----- ----- 0.874 ----- 0.350 RESID 57 (Y): -3.240 0.088 ----- -0.793 -0.151 -0.550 RESID 58 (G): -2.413 ----- ----- 1.227 ----- 0.552 RESID 59 (G): 1.383 ----- ----- 0.605 ----- 0.068 RESID 60 (A): 1.757 0.140 ----- -0.300 0.119 -0.061 RESID 61 (A): -3.113 -0.048 ----- 1.030 -0.055 -0.006 RESID 62 (S): -0.892 -0.248 ----- 0.676 -0.721 0.429 RESID 63 (A): -3.214 -0.200 ----- 1.106 1.157 -0.438 RESID 64 (G): -2.151 ----- ----- -0.596 ----- -0.564 RESID 65 (A): 1.432 -0.068 ----- 0.885 0.120 0.100 RESID 66 (S): -0.414 0.070 ----- 0.014 0.597 -0.081 RESID 67 (V): 1.171 -0.035 ----- -1.629 1.015 -0.174 RESID 68 (F): 1.413 -0.182 ----- 0.068 0.840 -0.088 RESID 69 (G): 3.283 ----- ----- 0.146 ----- 0.937 RESID 70 (A): 0.207 -0.061 ----- -0.435 0.108 -0.396 RESID 71 (S): 2.019 0.300 ----- -1.627 1.640 -0.056 RESID 72 (G): 2.756 ----- ----- 0.844 ----- 0.165 RESID 73 (L): 0.105 0.416 ----- 0.397 3.353 -0.060 RESID 74 (D): -1.555 -0.038 ----- -0.158 0.806 -0.293 RESID 75 (N): -3.909 -0.291 ----- 0.131 -0.635 0.345 RESID 76 (Q): -0.614 0.113 ----- -0.608 -0.939 -0.066 RESID 77 (P): ----- 0.139 ----- -0.844 0.231 ----- RESID 78 (P): ----- -0.007 ----- -0.197 0.155 ----- RESID 79 (E): 0.751 0.013 ----- -0.823 0.070 0.116 RESID 80 (E): -2.722 0.026 ----- 0.276 -0.448 0.813 RESID 81 (I): -2.187 0.198 ----- -1.052 -1.150 -0.410 RESID 82 (V): 2.995 -0.498 ----- 0.919 0.558 -1.061 RESID 83 (A): -4.948 0.325 ----- -1.063 -0.319 0.346 RESID 84 (I): 0.129 0.143 ----- -0.382 0.066 -0.377 RESID 85 (I): 0.314 0.128 ----- 0.290 0.079 -1.205 RESID 86 (T): -1.817 0.347 ----- -0.249 -0.236 0.776 RESID 87 (S): 3.222 0.034 ----- 0.982 -0.159 0.005 RESID 88 (M): 1.586 0.025 ----- 1.080 0.621 -0.226 RESID 89 (G): 1.532 ----- ----- 0.134 ----- 0.378 RESID 90 (F): -1.493 -0.156 ----- 1.021 -1.232 -0.917 RESID 91 (Q): 0.065 -0.315 ----- 0.963 -1.655 0.321 RESID 92 (R): -3.854 -0.305 ----- 0.182 -0.289 0.196 RESID 93 (N): -2.650 -0.100 ----- 0.480 -0.494 0.552 RESID 94 (Q): 1.003 -0.204 ----- -0.572 0.617 -1.469 RESID 95 (A): -2.110 -0.246 ----- 0.499 1.114 -0.480 RESID 96 (I): -3.921 -0.075 ----- -0.459 -0.015 0.158 RESID 97 (Q): -0.587 0.047 ----- -0.239 -0.081 -0.383 RESID 98 (A): -1.121 -0.279 ----- -0.414 1.741 0.112 RESID 99 (L): -0.478 -0.315 ----- 0.328 -0.677 -0.317 RESID 100 (R): 0.628 0.264 ----- -0.190 0.171 -0.014 RESID 101 (A): -0.412 -0.119 ----- -0.474 -0.761 0.085 RESID 102 (T): -2.167 0.261 ----- -2.241 1.551 -0.870 RESID 103 (N): -0.308 0.035 ----- 0.102 0.643 -0.305 RESID 104 (N): -1.211 -0.205 ----- -0.015 -1.140 0.211 RESID 105 (N): -0.013 -0.084 ----- 1.161 1.677 -0.412 RESID 106 (L): 0.618 -0.261 ----- 0.366 -0.136 0.208 RESID 107 (E): -0.602 -0.064 ----- 1.020 -0.138 -0.111 RESID 108 (R): -2.089 0.128 ----- -0.109 0.423 0.026 RESID 109 (A): 3.796 -0.189 ----- 0.207 -0.585 0.805 RESID 110 (L): -0.301 -0.012 ----- -0.114 -0.504 0.043 RESID 111 (D): -1.087 0.140 ----- -0.829 0.007 -0.967 RESID 112 (W): 2.111 -0.223 ----- 1.264 -0.341 0.289 RESID 113 (I): 2.641 -0.061 ----- 1.123 0.266 -0.275 RESID 114 (F): -2.497 0.160 ----- -0.709 -0.809 -0.469 RESID 115 (S): -1.309 0.119 ----- -0.549 0.606 0.182 RESID 116 (H): -0.484 0.039 ----- 1.478 -3.066 -0.044 RESID 117 (P): ----- 0.381 ----- -0.526 -0.390 ----- RESID 118 (E): 7.334 0.281 ----- -0.029 -0.338 0.724 RESID 119 (F): 2.208 -0.032 ----- -0.322 -1.662 0.226 RESID 120 (E): 6.527 -0.006 ----- -0.058 0.939 0.484 RESID 121 (E): 2.699 -0.518 ----- 0.970 -1.094 0.130 RESID 122 (D): 0.220 -0.090 ----- -0.455 -0.034 0.171 RESID 123 (S): 0.388 -0.038 ----- -1.595 1.049 -0.121 RESID 124 (D): 1.619 0.041 ----- -0.560 0.301 0.227 RESID 125 (F): 0.354 0.147 ----- -1.130 -0.235 0.220 DATA CS_STAT_INFO N RMS: 2.606 ppm Count: 117 Average Difference: 0.274 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 129 Average Difference: 0.037 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 124 Average Difference: -0.133 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 114 Average Difference: -0.131 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 117 Average Difference: 0.041 +/- 0.563 ppm