For BMRB entry 19646: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.314 4.314 4.032 0.282 RESID 2 (A): CA 52.571 52.571 52.310 0.260 RESID 2 (A): CB 19.315 19.315 18.123 1.192 RESID 3 (M): HA 4.438 4.438 4.555 -0.117 RESID 3 (M): CA 55.752 55.752 55.002 0.750 RESID 3 (M): CB 32.785 32.785 33.040 -0.255 RESID 6 (C): N 123.547 123.547 118.782 4.765 RESID 6 (C): H 8.184 8.184 7.817 0.367 RESID 8 (P): HA 4.565 4.565 4.403 0.162 RESID 8 (P): CA 62.078 62.078 62.688 -0.610 RESID 8 (P): CB 30.636 30.636 31.336 -0.700 RESID 9 (P): HA 4.564 4.564 4.454 0.110 RESID 9 (P): CA 64.007 64.007 62.427 1.580 RESID 9 (P): CB 33.632 33.632 32.807 0.825 RESID 10 (M): N 123.176 123.176 119.595 3.581 RESID 10 (M): HA 4.346 4.346 4.725 -0.379 RESID 10 (M): CA 57.932 57.932 55.957 1.975 RESID 10 (M): CB 33.859 33.859 34.043 -0.184 RESID 10 (M): H 8.759 8.759 8.714 0.045 RESID 11 (V): N 116.266 116.266 119.212 -2.946 RESID 11 (V): HA 4.301 4.301 4.342 -0.041 RESID 11 (V): CA 59.732 59.732 60.191 -0.459 RESID 11 (V): CB 35.145 35.145 32.713 2.432 RESID 11 (V): H 8.855 8.855 7.865 0.990 RESID 12 (K): N 125.383 125.383 127.866 -2.483 RESID 12 (K): HA 4.371 4.371 4.808 -0.437 RESID 12 (K): CA 56.715 56.715 55.967 0.748 RESID 12 (K): CB 33.170 33.170 33.355 -0.185 RESID 12 (K): H 8.448 8.448 8.491 -0.043 RESID 13 (L): N 132.136 132.136 125.129 7.007 RESID 13 (L): HA 4.549 4.549 4.906 -0.357 RESID 13 (L): CA 54.112 54.112 54.361 -0.249 RESID 13 (L): CB 43.288 43.288 44.692 -1.404 RESID 13 (L): H 9.145 9.145 8.985 0.160 RESID 14 (V): N 127.590 127.590 117.552 10.038 RESID 14 (V): HA 4.149 4.149 4.420 -0.271 RESID 14 (V): CA 61.132 61.132 60.256 0.876 RESID 14 (V): CB 32.365 32.365 34.441 -2.076 RESID 14 (V): H 8.578 8.578 7.962 0.616 RESID 15 (C): N 129.201 129.201 124.202 4.999 RESID 15 (C): HA 4.291 4.291 4.837 -0.546 RESID 15 (C): CA 56.014 56.014 57.286 -1.272 RESID 15 (C): CB 40.082 40.082 26.296 13.786 RESID 15 (C): H 8.643 8.643 8.606 0.037 RESID 16 (P): HA 4.497 4.497 4.335 0.162 RESID 16 (P): CA 62.350 62.350 63.025 -0.675 RESID 16 (P): CB 32.151 32.151 32.450 -0.298 RESID 17 (A): N 124.507 124.507 121.322 3.185 RESID 17 (A): HA 4.120 4.120 4.065 0.055 RESID 17 (A): CA 53.417 53.417 54.276 -0.859 RESID 17 (A): CB 18.882 18.882 18.495 0.387 RESID 17 (A): H 8.553 8.553 8.308 0.245 RESID 18 (D): N 114.322 114.322 115.589 -1.267 RESID 18 (D): HA 4.505 4.505 4.750 -0.245 RESID 18 (D): CA 53.654 53.654 53.689 -0.035 RESID 18 (D): CB 40.387 40.387 40.555 -0.168 RESID 18 (D): H 8.116 8.116 8.285 -0.169 RESID 19 (N): N 115.834 115.834 115.152 0.682 RESID 19 (N): HA 4.656 4.656 4.491 0.165 RESID 19 (N): CA 53.230 53.230 53.122 0.108 RESID 19 (N): CB 38.076 38.076 38.130 -0.054 RESID 19 (N): H 7.669 7.669 8.038 -0.369 RESID 20 (L): HA 4.287 4.287 4.176 0.112 RESID 20 (L): CA 55.807 55.807 57.195 -1.388 RESID 20 (L): CB 41.758 41.758 41.026 0.732 RESID 21 (R): N 117.867 117.867 119.858 -1.991 RESID 21 (R): HA 4.303 4.303 4.023 0.280 RESID 21 (R): CA 55.632 55.632 58.436 -2.804 RESID 21 (R): CB 29.732 29.732 30.020 -0.288 RESID 21 (R): H 7.897 7.897 8.245 -0.348 RESID 22 (A): N 123.746 123.746 118.386 5.360 RESID 22 (A): HA 4.215 4.215 4.358 -0.143 RESID 22 (A): CA 52.261 52.261 51.506 0.755 RESID 22 (A): CB 20.466 20.466 19.141 1.325 RESID 22 (A): H 7.345 7.345 7.989 -0.644 RESID 23 (E): N 119.157 119.157 115.813 3.344 RESID 23 (E): HA 4.542 4.542 3.875 0.667 RESID 23 (E): CA 56.544 56.544 57.811 -1.267 RESID 23 (E): H 8.061 8.061 8.259 -0.198 RESID 25 (L): HA 4.315 4.315 4.207 0.108 RESID 25 (L): CA 55.313 55.313 56.822 -1.508 RESID 25 (L): CB 42.152 42.152 42.019 0.133 RESID 26 (E): N 121.770 121.770 118.231 3.539 RESID 26 (E): H 8.165 8.165 7.944 0.221 RESID 28 (T): CB 70.366 70.366 70.740 -0.374 RESID 29 (K): N 128.269 128.269 123.119 5.150 RESID 29 (K): HA 5.059 5.059 4.511 0.548 RESID 29 (K): CA 54.874 54.874 55.918 -1.044 RESID 29 (K): CB 34.598 34.598 33.734 0.864 RESID 29 (K): H 8.762 8.762 8.439 0.323 RESID 30 (T): N 116.019 116.019 117.294 -1.275 RESID 30 (T): HA 5.450 5.450 4.715 0.735 RESID 30 (T): CA 58.958 58.958 60.501 -1.543 RESID 30 (T): CB 72.724 72.724 71.400 1.324 RESID 30 (T): H 9.410 9.410 7.947 1.463 RESID 31 (C): N 115.821 115.821 122.947 -7.126 RESID 31 (C): HA 4.376 4.376 4.266 0.110 RESID 31 (C): CA 57.480 57.480 61.274 -3.794 RESID 31 (C): CB 36.316 36.316 26.308 10.008 RESID 31 (C): H 8.587 8.587 9.142 -0.555 RESID 32 (Q): N 115.926 115.926 117.769 -1.843 RESID 32 (Q): HA 4.127 4.127 4.208 -0.081 RESID 32 (Q): CA 58.102 58.102 57.940 0.162 RESID 32 (Q): CB 29.341 29.341 29.035 0.305 RESID 32 (Q): H 8.303 8.303 8.207 0.096 RESID 33 (N): N 117.107 117.107 116.178 0.929 RESID 33 (N): HA 4.760 4.760 4.854 -0.094 RESID 33 (N): CA 51.927 51.927 52.764 -0.837 RESID 33 (N): CB 39.325 39.325 39.189 0.136 RESID 33 (N): H 7.925 7.925 7.870 0.055 RESID 34 (Y): N 120.190 120.190 120.927 -0.737 RESID 34 (Y): HA 3.885 3.885 4.125 -0.240 RESID 34 (Y): CA 63.779 63.779 61.456 2.323 RESID 34 (Y): CB 39.078 39.078 38.757 0.321 RESID 34 (Y): H 7.310 7.310 8.547 -1.237 RESID 35 (D): N 113.579 113.579 116.404 -2.825 RESID 35 (D): HA 4.507 4.507 4.677 -0.170 RESID 35 (D): CA 54.482 54.482 54.422 0.060 RESID 35 (D): CB 41.078 41.078 41.343 -0.265 RESID 35 (D): H 8.291 8.291 8.568 -0.277 RESID 36 (L): N 120.878 120.878 120.031 0.847 RESID 36 (L): HA 4.406 4.406 4.587 -0.180 RESID 36 (L): CA 53.959 53.959 52.945 1.014 RESID 36 (L): CB 42.569 42.569 44.432 -1.863 RESID 36 (L): H 7.787 7.787 7.393 0.394 RESID 37 (E): N 122.509 122.509 118.798 3.711 RESID 37 (E): HA 4.120 4.120 4.104 0.016 RESID 37 (E): CA 56.295 56.295 56.484 -0.190 RESID 37 (E): CB 30.252 30.252 29.650 0.602 RESID 37 (E): H 8.490 8.490 8.270 0.220 RESID 39 (M): HA 4.588 4.588 4.742 -0.154 RESID 39 (M): CA 54.180 54.180 54.305 -0.125 RESID 39 (M): CB 31.754 31.754 32.709 -0.955 RESID 40 (S): N 118.194 118.194 117.885 0.309 RESID 40 (S): HA 4.288 4.288 4.232 0.056 RESID 40 (S): CA 58.207 58.207 60.883 -2.676 RESID 40 (S): CB 63.324 63.324 63.371 -0.047 RESID 40 (S): H 8.374 8.374 8.646 -0.272 RESID 41 (M): HA 4.677 4.677 4.429 0.248 RESID 41 (M): CA 54.482 54.482 56.065 -1.583 RESID 42 (G): N 111.120 111.120 111.102 0.018 RESID 42 (G): CA 45.423 45.423 45.497 -0.074 RESID 42 (G): H 8.035 8.035 8.478 -0.443 RESID 43 (C): N 126.270 126.270 120.772 5.498 RESID 43 (C): HA 4.556 4.556 4.347 0.209 RESID 43 (C): CB 38.600 38.600 27.064 11.536 RESID 43 (C): H 8.463 8.463 8.175 0.288 RESID 44 (V): HA 4.218 4.218 4.118 0.100 RESID 44 (V): CA 62.334 62.334 62.194 0.140 RESID 44 (V): CB 34.050 34.050 32.422 1.628 RESID 45 (S): N 126.084 126.084 121.570 4.514 RESID 45 (S): HA 4.528 4.528 4.141 0.387 RESID 45 (S): CA 59.211 59.211 59.614 -0.403 RESID 45 (S): CB 64.191 64.191 62.437 1.754 RESID 45 (S): H 8.484 8.484 8.745 -0.261 RESID 46 (G): N 107.758 107.758 111.126 -3.368 RESID 46 (G): CA 45.758 45.758 44.647 1.111 RESID 46 (G): H 8.516 8.516 8.213 0.303 RESID 47 (C): N 120.532 120.532 120.028 0.504 RESID 47 (C): HA 5.227 5.227 5.732 -0.505 RESID 47 (C): CA 54.413 54.413 56.221 -1.808 RESID 47 (C): CB 41.276 41.276 27.764 13.512 RESID 47 (C): H 8.554 8.554 8.514 0.040 RESID 48 (L): N 125.794 125.794 124.415 1.379 RESID 48 (L): HA 4.686 4.686 4.856 -0.170 RESID 48 (L): CA 53.774 53.774 52.620 1.154 RESID 48 (L): CB 45.572 45.572 45.933 -0.361 RESID 48 (L): H 9.410 9.410 8.234 1.176 RESID 49 (C): N 119.162 119.162 117.847 1.315 RESID 49 (C): HA 4.522 4.522 4.903 -0.381 RESID 49 (C): CA 54.090 54.090 58.154 -4.064 RESID 49 (C): CB 36.633 36.633 26.697 9.936 RESID 49 (C): H 9.188 9.188 8.886 0.302 RESID 52 (G): CA 44.936 44.936 45.371 -0.435 RESID 53 (M): N 118.736 118.736 118.569 0.167 RESID 53 (M): HA 5.043 5.043 5.097 -0.054 RESID 53 (M): CA 54.425 54.425 54.842 -0.417 RESID 53 (M): CB 37.090 37.090 36.394 0.696 RESID 53 (M): H 8.297 8.297 7.564 0.733 RESID 54 (V): N 113.319 113.319 112.123 1.196 RESID 54 (V): HA 4.576 4.576 4.964 -0.388 RESID 54 (V): CA 58.879 58.879 58.658 0.221 RESID 54 (V): CB 35.361 35.361 35.524 -0.163 RESID 54 (V): H 9.126 9.126 9.030 0.096 RESID 55 (R): N 122.532 122.532 123.959 -1.427 RESID 55 (R): HA 4.980 4.980 4.553 0.427 RESID 55 (R): CA 55.602 55.602 56.094 -0.492 RESID 55 (R): CB 31.287 31.287 30.694 0.593 RESID 55 (R): H 8.490 8.490 8.254 0.236 RESID 56 (H): N 126.203 126.203 126.504 -0.301 RESID 56 (H): HA 4.858 4.858 4.924 -0.066 RESID 56 (H): CA 56.971 56.971 55.190 1.781 RESID 56 (H): CB 34.758 34.758 33.413 1.345 RESID 56 (H): H 9.100 9.100 9.277 -0.177 RESID 57 (E): N 125.530 125.530 128.711 -3.181 RESID 57 (E): HA 3.563 3.563 3.760 -0.197 RESID 57 (E): CA 57.676 57.676 56.979 0.697 RESID 57 (E): CB 26.921 26.921 28.302 -1.381 RESID 57 (E): H 8.953 8.953 9.223 -0.270 RESID 58 (N): N 114.182 114.182 113.012 1.170 RESID 58 (N): HA 4.407 4.407 4.391 0.016 RESID 58 (N): CA 53.973 53.973 54.525 -0.552 RESID 58 (N): CB 38.074 38.074 38.381 -0.307 RESID 58 (N): H 8.687 8.687 8.445 0.242 RESID 59 (R): N 118.232 118.232 118.552 -0.320 RESID 59 (R): HA 4.750 4.750 4.709 0.041 RESID 59 (R): CA 54.554 54.554 54.796 -0.242 RESID 59 (R): CB 33.324 33.324 33.647 -0.323 RESID 59 (R): H 8.027 8.027 8.080 -0.053 RESID 60 (C): N 117.965 117.965 121.657 -3.692 RESID 60 (C): HA 5.477 5.477 5.662 -0.185 RESID 60 (C): CA 53.980 53.980 58.247 -4.267 RESID 60 (C): CB 40.976 40.976 26.817 14.159 RESID 60 (C): H 8.703 8.703 8.728 -0.025 RESID 61 (V): N 119.418 119.418 121.761 -2.343 RESID 61 (V): HA 4.625 4.625 4.676 -0.051 RESID 61 (V): CA 58.996 58.996 59.808 -0.812 RESID 61 (V): CB 36.362 36.362 36.097 0.265 RESID 61 (V): H 9.671 9.671 8.822 0.849 RESID 62 (A): N 125.768 125.768 123.733 2.035 RESID 62 (A): HA 4.356 4.356 4.564 -0.208 RESID 62 (A): CA 52.418 52.418 51.694 0.724 RESID 62 (A): CB 18.618 18.618 19.804 -1.186 RESID 62 (A): H 8.552 8.552 8.319 0.233 RESID 63 (L): N 123.359 123.359 123.520 -0.161 RESID 63 (L): HA 3.782 3.782 3.811 -0.029 RESID 63 (L): CA 58.182 58.182 59.017 -0.834 RESID 63 (L): CB 42.411 42.411 41.643 0.768 RESID 63 (L): H 7.979 7.979 8.372 -0.393 RESID 64 (E): N 113.695 113.695 114.115 -0.420 RESID 64 (E): HA 4.025 4.025 3.975 0.050 RESID 64 (E): CA 58.502 58.502 58.631 -0.129 RESID 64 (E): CB 28.267 28.267 28.515 -0.248 RESID 64 (E): H 8.950 8.950 8.833 0.117 RESID 65 (R): N 118.469 118.469 116.956 1.513 RESID 65 (R): HA 4.245 4.245 4.472 -0.227 RESID 65 (R): CA 54.554 54.554 55.475 -0.921 RESID 65 (R): CB 29.158 29.158 31.062 -1.904 RESID 65 (R): H 8.153 8.153 7.728 0.425 RESID 66 (C): N 119.490 119.490 121.020 -1.530 RESID 66 (C): HA 4.224 4.224 4.342 -0.118 RESID 66 (C): CA 55.125 55.125 57.514 -2.389 RESID 66 (C): CB 37.198 37.198 26.793 10.405 RESID 66 (C): H 7.601 7.601 7.609 -0.008 RESID 67 (P): HA 4.437 4.437 4.394 0.043 RESID 67 (P): CA 62.458 62.458 62.346 0.112 RESID 67 (P): CB 33.668 33.668 32.060 1.608 RESID 68 (C): N 112.961 112.961 118.175 -5.214 RESID 68 (C): HA 4.328 4.328 4.749 -0.421 RESID 68 (C): CA 56.386 56.386 57.586 -1.200 RESID 68 (C): CB 42.435 42.435 30.456 11.979 RESID 68 (C): H 8.424 8.424 8.817 -0.393 RESID 69 (F): N 118.787 118.787 119.428 -0.641 RESID 69 (F): HA 5.831 5.831 6.006 -0.175 RESID 69 (F): CA 57.124 57.124 56.623 0.501 RESID 69 (F): CB 42.551 42.551 42.009 0.542 RESID 69 (F): H 8.799 8.799 9.248 -0.449 RESID 70 (H): N 123.887 123.887 124.152 -0.265 RESID 70 (H): HA 4.968 4.968 4.636 0.332 RESID 70 (H): CA 57.755 57.755 55.775 1.980 RESID 70 (H): CB 33.828 33.828 30.200 3.628 RESID 70 (H): H 9.441 9.441 9.286 0.155 RESID 71 (Q): HA 3.733 3.733 4.014 -0.281 RESID 71 (Q): CA 56.512 56.512 55.626 0.886 RESID 71 (Q): CB 26.732 26.732 27.783 -1.051 RESID 72 (G): N 104.219 104.219 103.838 0.381 RESID 72 (G): CA 45.486 45.486 45.238 0.248 RESID 72 (G): H 8.665 8.665 8.604 0.061 RESID 73 (K): N 122.208 122.208 121.130 1.078 RESID 73 (K): HA 4.670 4.670 4.512 0.158 RESID 73 (K): CA 54.931 54.931 54.966 -0.035 RESID 73 (K): CB 35.124 35.124 34.125 0.999 RESID 73 (K): H 7.951 7.951 8.014 -0.063 RESID 74 (E): N 122.599 122.599 122.975 -0.376 RESID 74 (E): HA 4.322 4.322 5.025 -0.703 RESID 74 (E): CA 55.614 55.614 55.694 -0.080 RESID 74 (E): CB 31.797 31.797 30.641 1.156 RESID 74 (E): H 8.216 8.216 8.483 -0.267 RESID 75 (Y): N 124.173 124.173 123.647 0.526 RESID 75 (Y): HA 4.431 4.431 4.761 -0.330 RESID 75 (Y): CA 57.231 57.231 56.682 0.549 RESID 75 (Y): CB 41.874 41.874 41.593 0.281 RESID 75 (Y): H 8.937 8.937 9.435 -0.498 RESID 76 (A): N 124.606 124.606 120.998 3.608 RESID 76 (A): HA 4.357 4.357 4.674 -0.317 RESID 76 (A): CA 49.933 49.933 49.279 0.653 RESID 76 (A): CB 17.807 17.807 19.314 -1.507 RESID 76 (A): H 8.676 8.676 8.636 0.040 RESID 77 (P): HA 3.854 3.854 4.068 -0.214 RESID 77 (P): CA 63.884 63.884 63.461 0.423 RESID 77 (P): CB 31.167 31.167 31.353 -0.186 RESID 78 (G): N 113.317 113.317 112.548 0.769 RESID 78 (G): CA 44.966 44.966 45.129 -0.163 RESID 78 (G): H 9.487 9.487 8.821 0.666 RESID 79 (E): N 120.804 120.804 121.602 -0.798 RESID 79 (E): HA 4.486 4.486 4.509 -0.023 RESID 79 (E): CA 57.610 57.610 55.345 2.265 RESID 79 (E): CB 31.261 31.261 30.725 0.536 RESID 79 (E): H 8.254 8.254 7.583 0.671 RESID 80 (T): N 110.916 110.916 117.548 -6.632 RESID 80 (T): HA 5.752 5.752 5.453 0.299 RESID 80 (T): CA 59.984 59.984 59.804 0.180 RESID 80 (T): CB 72.217 72.217 70.262 1.955 RESID 80 (T): H 8.132 8.132 8.333 -0.201 RESID 81 (V): N 117.320 117.320 119.064 -1.744 RESID 81 (V): HA 4.204 4.204 4.663 -0.459 RESID 81 (V): CA 59.688 59.688 59.609 0.079 RESID 81 (V): CB 35.482 35.482 35.399 0.083 RESID 81 (V): H 8.459 8.459 8.978 -0.519 RESID 82 (K): N 123.511 123.511 124.155 -0.644 RESID 82 (K): HA 4.811 4.811 4.568 0.243 RESID 82 (K): CA 54.855 54.855 55.652 -0.797 RESID 82 (K): CB 33.297 33.297 33.426 -0.129 RESID 82 (K): H 8.017 8.017 8.389 -0.372 RESID 83 (I): N 125.653 125.653 128.600 -2.947 RESID 83 (I): HA 3.995 3.995 4.334 -0.339 RESID 83 (I): CA 60.858 60.858 60.190 0.668 RESID 83 (I): CB 38.347 38.347 38.503 -0.156 RESID 83 (I): H 8.039 8.039 9.085 -1.046 RESID 84 (G): CA 47.357 47.357 46.599 0.758 RESID 85 (C): N 122.743 122.743 125.646 -2.903 RESID 85 (C): HA 4.929 4.929 4.516 0.413 RESID 85 (C): CA 58.558 58.558 58.065 0.493 RESID 85 (C): CB 37.971 37.971 25.943 12.028 RESID 85 (C): H 8.522 8.522 8.497 0.025 RESID 86 (N): N 121.768 121.768 117.359 4.409 RESID 86 (N): HA 4.923 4.923 4.593 0.330 RESID 86 (N): CA 53.858 53.858 52.455 1.403 RESID 86 (N): CB 41.629 41.629 42.396 -0.767 RESID 86 (N): H 8.165 8.165 7.839 0.326 RESID 87 (T): N 115.576 115.576 115.303 0.273 RESID 87 (T): HA 4.613 4.613 5.095 -0.482 RESID 87 (T): CA 62.341 62.341 61.385 0.956 RESID 87 (T): CB 70.460 70.460 70.736 -0.275 RESID 87 (T): H 8.250 8.250 8.240 0.010 RESID 88 (C): N 124.212 124.212 123.723 0.489 RESID 88 (C): HA 5.544 5.544 5.481 0.063 RESID 88 (C): CA 54.867 54.867 57.585 -2.718 RESID 88 (C): CB 50.459 50.459 31.852 18.607 RESID 88 (C): H 9.054 9.054 8.964 0.090 RESID 89 (V): N 122.162 122.162 122.771 -0.609 RESID 89 (V): HA 5.046 5.046 5.365 -0.319 RESID 89 (V): CA 59.590 59.590 59.538 0.052 RESID 89 (V): CB 35.195 35.195 36.030 -0.835 RESID 89 (V): H 8.888 8.888 8.474 0.414 RESID 90 (C): N 128.312 128.312 129.022 -0.710 RESID 90 (C): HA 4.170 4.170 3.979 0.191 RESID 90 (C): CA 54.727 54.727 57.495 -2.768 RESID 90 (C): CB 36.915 36.915 25.149 11.766 RESID 90 (C): H 8.382 8.382 8.370 0.012 RESID 91 (R): N 132.067 132.067 129.740 2.327 RESID 91 (R): HA 4.309 4.309 4.521 -0.212 RESID 91 (R): CA 56.304 56.304 55.739 0.565 RESID 91 (R): CB 32.883 32.883 33.814 -0.931 RESID 91 (R): H 9.051 9.051 9.103 -0.052 RESID 92 (D): N 128.437 128.437 127.100 1.337 RESID 92 (D): HA 4.204 4.204 4.302 -0.098 RESID 92 (D): CA 55.745 55.745 54.974 0.771 RESID 92 (D): CB 39.142 39.142 39.825 -0.683 RESID 92 (D): H 9.328 9.328 9.029 0.299 RESID 93 (R): N 108.225 108.225 111.323 -3.098 RESID 93 (R): HA 3.274 3.274 3.683 -0.409 RESID 93 (R): CA 58.401 58.401 57.963 0.438 RESID 93 (R): CB 28.561 28.561 28.340 0.221 RESID 93 (R): H 8.607 8.607 8.513 0.094 RESID 94 (K): N 121.587 121.587 117.410 4.177 RESID 94 (K): HA 4.524 4.524 4.526 -0.002 RESID 94 (K): CA 53.875 53.875 54.464 -0.589 RESID 94 (K): CB 36.106 36.106 36.085 0.021 RESID 94 (K): H 7.712 7.712 7.117 0.595 RESID 95 (W): N 120.035 120.035 121.375 -1.340 RESID 95 (W): HA 4.812 4.812 4.946 -0.134 RESID 95 (W): CA 55.886 55.886 57.084 -1.198 RESID 95 (W): CB 30.257 30.257 30.549 -0.292 RESID 95 (W): H 8.366 8.366 8.624 -0.258 RESID 96 (N): N 125.356 125.356 122.714 2.642 RESID 96 (N): HA 5.068 5.068 5.032 0.036 RESID 96 (N): CA 52.832 52.832 52.574 0.258 RESID 96 (N): CB 39.532 39.532 40.708 -1.176 RESID 96 (N): H 9.268 9.268 9.032 0.236 RESID 97 (C): HA 5.712 5.712 5.130 0.582 RESID 97 (C): CA 55.808 55.808 58.746 -2.938 RESID 97 (C): CB 47.903 47.903 28.144 19.759 RESID 98 (T): N 112.700 112.700 119.023 -6.323 RESID 98 (T): HA 4.183 4.183 4.216 -0.033 RESID 98 (T): CA 62.852 62.852 65.607 -2.755 RESID 98 (T): CB 70.176 70.176 69.353 0.823 RESID 98 (T): H 8.221 8.221 8.734 -0.513 RESID 99 (D): N 120.286 120.286 117.115 3.171 RESID 99 (D): HA 4.649 4.649 4.081 0.568 RESID 99 (D): CA 52.707 52.707 55.182 -2.475 RESID 99 (D): CB 40.809 40.809 39.671 1.138 RESID 99 (D): H 8.038 8.038 8.454 -0.416 RESID 100 (H): N 120.257 120.257 113.845 6.412 RESID 100 (H): HA 4.655 4.655 4.376 0.279 RESID 100 (H): CA 55.554 55.554 55.746 -0.192 RESID 100 (H): CB 30.875 30.875 29.881 0.994 RESID 100 (H): H 8.654 8.654 7.656 0.998 RESID 101 (V): N 123.478 123.478 119.292 4.186 RESID 101 (V): HA 3.982 3.982 3.978 0.004 RESID 101 (V): CA 62.929 62.929 62.998 -0.070 RESID 101 (V): CB 31.843 31.843 32.512 -0.669 RESID 101 (V): H 8.687 8.687 8.316 0.371 RESID 102 (C): N 125.981 125.981 128.650 -2.669 RESID 102 (C): HA 4.844 4.844 4.354 0.490 RESID 102 (C): CA 52.964 52.964 58.499 -5.535 RESID 102 (C): CB 37.591 37.591 24.588 13.003 RESID 102 (C): H 8.700 8.700 8.687 0.013 N HA C CA CB H RESID 3 (M): ----- -0.117 ----- 0.750 -0.255 ----- RESID 6 (C): 4.765 ----- ----- ----- ----- 0.367 RESID 8 (P): ----- 0.162 ----- -0.610 -0.700 ----- RESID 9 (P): ----- 0.110 ----- 1.580 0.825 ----- RESID 10 (M): 3.581 -0.379 ----- 1.975 -0.184 0.045 RESID 11 (V): -2.946 -0.041 ----- -0.459 2.432 0.990 RESID 12 (K): -2.483 -0.437 ----- 0.748 -0.185 -0.043 RESID 13 (L): 7.007 -0.357 ----- -0.249 -1.404 0.160 RESID 14 (V): 10.038 -0.271 ----- 0.876 -2.076 0.616 RESID 15 (C): 4.999 -0.546 ----- -1.272 13.786 0.037 RESID 16 (P): ----- 0.162 ----- -0.675 -0.298 ----- RESID 17 (A): 3.185 0.055 ----- -0.859 0.387 0.245 RESID 18 (D): -1.267 -0.245 ----- -0.035 -0.168 -0.169 RESID 19 (N): 0.682 0.165 ----- 0.108 -0.054 -0.369 RESID 20 (L): ----- 0.112 ----- -1.388 0.732 ----- RESID 21 (R): -1.991 0.280 ----- -2.804 -0.288 -0.348 RESID 22 (A): 5.360 -0.143 ----- 0.755 1.325 -0.644 RESID 23 (E): 3.344 0.667 ----- -1.267 ----- -0.198 RESID 25 (L): ----- 0.108 ----- -1.508 0.133 ----- RESID 26 (E): 3.539 ----- ----- ----- ----- 0.221 RESID 28 (T): ----- ----- ----- ----- -0.374 ----- RESID 29 (K): 5.150 0.548 ----- -1.044 0.864 0.323 RESID 30 (T): -1.275 0.735 ----- -1.543 1.324 1.463 RESID 31 (C): -7.126 0.110 ----- -3.794 10.008 -0.555 RESID 32 (Q): -1.843 -0.081 ----- 0.162 0.305 0.096 RESID 33 (N): 0.929 -0.094 ----- -0.837 0.136 0.055 RESID 34 (Y): -0.737 -0.240 ----- 2.323 0.321 -1.237 RESID 35 (D): -2.825 -0.170 ----- 0.060 -0.265 -0.277 RESID 36 (L): 0.847 -0.180 ----- 1.014 -1.863 0.394 RESID 37 (E): 3.711 0.016 ----- -0.190 0.602 0.220 RESID 39 (M): ----- -0.154 ----- -0.125 -0.955 ----- RESID 40 (S): 0.309 0.056 ----- -2.676 -0.047 -0.272 RESID 41 (M): ----- 0.248 ----- -1.583 ----- ----- RESID 42 (G): 0.018 ----- ----- -0.074 ----- -0.443 RESID 43 (C): 5.498 0.209 ----- ----- 11.536 0.288 RESID 44 (V): ----- 0.100 ----- 0.140 1.628 ----- RESID 45 (S): 4.514 0.387 ----- -0.403 1.754 -0.261 RESID 46 (G): -3.368 ----- ----- 1.111 ----- 0.303 RESID 47 (C): 0.504 -0.505 ----- -1.808 13.512 0.040 RESID 48 (L): 1.379 -0.170 ----- 1.154 -0.361 1.176 RESID 49 (C): 1.315 -0.381 ----- -4.064 9.936 0.302 RESID 52 (G): ----- ----- ----- -0.435 ----- ----- RESID 53 (M): 0.167 -0.054 ----- -0.417 0.696 0.733 RESID 54 (V): 1.196 -0.388 ----- 0.221 -0.163 0.096 RESID 55 (R): -1.427 0.427 ----- -0.492 0.593 0.236 RESID 56 (H): -0.301 -0.066 ----- 1.781 1.345 -0.177 RESID 57 (E): -3.181 -0.197 ----- 0.697 -1.381 -0.270 RESID 58 (N): 1.170 0.016 ----- -0.552 -0.307 0.242 RESID 59 (R): -0.320 0.041 ----- -0.242 -0.323 -0.053 RESID 60 (C): -3.692 -0.185 ----- -4.267 14.159 -0.025 RESID 61 (V): -2.343 -0.051 ----- -0.812 0.265 0.849 RESID 62 (A): 2.035 -0.208 ----- 0.724 -1.186 0.233 RESID 63 (L): -0.161 -0.029 ----- -0.834 0.768 -0.393 RESID 64 (E): -0.420 0.050 ----- -0.129 -0.248 0.117 RESID 65 (R): 1.513 -0.227 ----- -0.921 -1.904 0.425 RESID 66 (C): -1.530 -0.118 ----- -2.389 10.405 -0.008 RESID 67 (P): ----- 0.043 ----- 0.112 1.608 ----- RESID 68 (C): -5.214 -0.421 ----- -1.200 11.979 -0.393 RESID 69 (F): -0.641 -0.175 ----- 0.501 0.542 -0.449 RESID 70 (H): -0.265 0.332 ----- 1.980 3.628 0.155 RESID 71 (Q): ----- -0.281 ----- 0.886 -1.051 ----- RESID 72 (G): 0.381 ----- ----- 0.248 ----- 0.061 RESID 73 (K): 1.078 0.158 ----- -0.035 0.999 -0.063 RESID 74 (E): -0.376 -0.703 ----- -0.080 1.156 -0.267 RESID 75 (Y): 0.526 -0.330 ----- 0.549 0.281 -0.498 RESID 76 (A): 3.608 -0.317 ----- 0.653 -1.507 0.040 RESID 77 (P): ----- -0.214 ----- 0.423 -0.186 ----- RESID 78 (G): 0.769 ----- ----- -0.163 ----- 0.666 RESID 79 (E): -0.798 -0.023 ----- 2.265 0.536 0.671 RESID 80 (T): -6.632 0.299 ----- 0.180 1.955 -0.201 RESID 81 (V): -1.744 -0.459 ----- 0.079 0.083 -0.519 RESID 82 (K): -0.644 0.243 ----- -0.797 -0.129 -0.372 RESID 83 (I): -2.947 -0.339 ----- 0.668 -0.156 -1.046 RESID 84 (G): ----- ----- ----- 0.758 ----- ----- RESID 85 (C): -2.903 0.413 ----- 0.493 12.028 0.025 RESID 86 (N): 4.409 0.330 ----- 1.403 -0.767 0.326 RESID 87 (T): 0.273 -0.482 ----- 0.956 -0.275 0.010 RESID 88 (C): 0.489 0.063 ----- -2.718 18.607 0.090 RESID 89 (V): -0.609 -0.319 ----- 0.052 -0.835 0.414 RESID 90 (C): -0.710 0.191 ----- -2.768 11.766 0.012 RESID 91 (R): 2.327 -0.212 ----- 0.565 -0.931 -0.052 RESID 92 (D): 1.337 -0.098 ----- 0.771 -0.683 0.299 RESID 93 (R): -3.098 -0.409 ----- 0.438 0.221 0.094 RESID 94 (K): 4.177 -0.002 ----- -0.589 0.021 0.595 RESID 95 (W): -1.340 -0.134 ----- -1.198 -0.292 -0.258 RESID 96 (N): 2.642 0.036 ----- 0.258 -1.176 0.236 RESID 97 (C): ----- 0.582 ----- -2.938 19.759 ----- RESID 98 (T): -6.323 -0.033 ----- -2.755 0.823 -0.513 RESID 99 (D): 3.171 0.568 ----- -2.475 1.138 -0.416 RESID 100 (H): 6.412 0.279 ----- -0.192 0.994 0.998 RESID 101 (V): 4.186 0.004 ----- -0.070 -0.669 0.371 RESID 102 (C): -2.669 0.490 ----- -5.535 13.003 0.013 DATA CS_STAT_INFO N RMS: 3.238 ppm Count: 76 Average Difference: -0.479 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 96 Average Difference: -0.001 +/- 0.316 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: 1.511 ppm Count: 89 Average Difference: 0.377 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 5.401 ppm Count: 83 Average Difference: -2.150 +/- 4.984 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 76 Average Difference: -0.060 +/- 0.461 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.314 4.314 4.378 -0.064 RESID 2 (A): CA 52.571 52.571 51.921 0.650 RESID 2 (A): CB 19.315 19.315 19.933 -0.618 RESID 3 (M): HA 4.438 4.438 4.674 -0.236 RESID 3 (M): CA 55.752 55.752 55.496 0.256 RESID 3 (M): CB 32.785 32.785 33.889 -1.104 RESID 6 (C): N 123.547 123.547 123.016 0.531 RESID 6 (C): H 8.184 8.184 8.057 0.127 RESID 8 (P): HA 4.565 4.565 4.801 -0.236 RESID 8 (P): CA 62.078 62.078 60.311 1.767 RESID 8 (P): CB 30.636 30.636 31.542 -0.906 RESID 9 (P): HA 4.564 4.564 4.623 -0.059 RESID 9 (P): CA 64.007 64.007 62.505 1.502 RESID 9 (P): CB 33.632 33.632 32.885 0.747 RESID 10 (M): N 123.176 123.176 121.200 1.976 RESID 10 (M): HA 4.346 4.346 4.604 -0.258 RESID 10 (M): CA 57.932 57.932 56.366 1.566 RESID 10 (M): CB 33.859 33.859 34.352 -0.493 RESID 10 (M): H 8.759 8.759 8.445 0.314 RESID 11 (V): N 116.266 116.266 120.986 -4.720 RESID 11 (V): HA 4.301 4.301 4.306 -0.005 RESID 11 (V): CA 59.732 59.732 61.087 -1.355 RESID 11 (V): CB 35.145 35.145 32.322 2.822 RESID 11 (V): H 8.855 8.855 7.869 0.986 RESID 12 (K): N 125.383 125.383 127.666 -2.283 RESID 12 (K): HA 4.371 4.371 4.747 -0.376 RESID 12 (K): CA 56.715 56.715 55.760 0.955 RESID 12 (K): CB 33.170 33.170 33.252 -0.082 RESID 12 (K): H 8.448 8.448 8.458 -0.010 RESID 13 (L): N 132.136 132.136 121.211 10.925 RESID 13 (L): HA 4.549 4.549 4.853 -0.304 RESID 13 (L): CA 54.112 54.112 54.303 -0.191 RESID 13 (L): CB 43.288 43.288 45.252 -1.964 RESID 13 (L): H 9.145 9.145 8.945 0.200 RESID 14 (V): N 127.590 127.590 119.340 8.250 RESID 14 (V): HA 4.149 4.149 4.481 -0.332 RESID 14 (V): CA 61.132 61.132 60.101 1.031 RESID 14 (V): CB 32.365 32.365 32.835 -0.470 RESID 14 (V): H 8.578 8.578 8.036 0.542 RESID 15 (C): N 129.201 129.201 126.857 2.344 RESID 15 (C): HA 4.291 4.291 4.821 -0.530 RESID 15 (C): CA 56.014 56.014 56.665 -0.651 RESID 15 (C): CB 40.082 40.082 27.020 13.062 RESID 15 (C): H 8.643 8.643 8.804 -0.161 RESID 16 (P): HA 4.497 4.497 4.285 0.212 RESID 16 (P): CA 62.350 62.350 63.300 -0.950 RESID 16 (P): CB 32.151 32.151 32.363 -0.212 RESID 17 (A): N 124.507 124.507 120.929 3.578 RESID 17 (A): HA 4.120 4.120 4.117 0.003 RESID 17 (A): CA 53.417 53.417 54.206 -0.789 RESID 17 (A): CB 18.882 18.882 18.631 0.251 RESID 17 (A): H 8.553 8.553 8.257 0.296 RESID 18 (D): N 114.322 114.322 115.922 -1.600 RESID 18 (D): HA 4.505 4.505 4.761 -0.256 RESID 18 (D): CA 53.654 53.654 53.700 -0.046 RESID 18 (D): CB 40.387 40.387 40.518 -0.131 RESID 18 (D): H 8.116 8.116 8.278 -0.162 RESID 19 (N): N 115.834 115.834 114.119 1.715 RESID 19 (N): HA 4.656 4.656 4.547 0.109 RESID 19 (N): CA 53.230 53.230 53.795 -0.565 RESID 19 (N): CB 38.076 38.076 37.224 0.852 RESID 19 (N): H 7.669 7.669 8.296 -0.627 RESID 20 (L): HA 4.287 4.287 4.655 -0.368 RESID 20 (L): CA 55.807 55.807 55.063 0.744 RESID 20 (L): CB 41.758 41.758 41.680 0.078 RESID 21 (R): N 117.867 117.867 120.189 -2.322 RESID 21 (R): HA 4.303 4.303 4.403 -0.100 RESID 21 (R): CA 55.632 55.632 55.947 -0.315 RESID 21 (R): CB 29.732 29.732 30.348 -0.616 RESID 21 (R): H 7.897 7.897 7.766 0.131 RESID 22 (A): N 123.746 123.746 123.224 0.522 RESID 22 (A): HA 4.215 4.215 4.496 -0.281 RESID 22 (A): CA 52.261 52.261 51.379 0.882 RESID 22 (A): CB 20.466 20.466 20.225 0.241 RESID 22 (A): H 7.345 7.345 7.787 -0.442 RESID 23 (E): N 119.157 119.157 121.389 -2.232 RESID 23 (E): HA 4.542 4.542 4.070 0.472 RESID 23 (E): CA 56.544 56.544 58.190 -1.646 RESID 23 (E): H 8.061 8.061 8.879 -0.818 RESID 25 (L): HA 4.315 4.315 4.504 -0.189 RESID 25 (L): CA 55.313 55.313 54.137 1.176 RESID 25 (L): CB 42.152 42.152 42.605 -0.452 RESID 26 (E): N 121.770 121.770 121.412 0.358 RESID 26 (E): H 8.165 8.165 8.779 -0.614 RESID 28 (T): CB 70.366 70.366 69.885 0.481 RESID 29 (K): N 128.269 128.269 122.493 5.776 RESID 29 (K): HA 5.059 5.059 4.698 0.361 RESID 29 (K): CA 54.874 54.874 56.009 -1.135 RESID 29 (K): CB 34.598 34.598 33.326 1.272 RESID 29 (K): H 8.762 8.762 8.447 0.315 RESID 30 (T): N 116.019 116.019 113.089 2.930 RESID 30 (T): HA 5.450 5.450 4.672 0.778 RESID 30 (T): CA 58.958 58.958 59.627 -0.669 RESID 30 (T): CB 72.724 72.724 72.047 0.677 RESID 30 (T): H 9.410 9.410 7.946 1.464 RESID 31 (C): N 115.821 115.821 120.304 -4.483 RESID 31 (C): HA 4.376 4.376 4.211 0.165 RESID 31 (C): CA 57.480 57.480 61.736 -4.256 RESID 31 (C): CB 36.316 36.316 26.149 10.167 RESID 31 (C): H 8.587 8.587 9.450 -0.863 RESID 32 (Q): N 115.926 115.926 116.266 -0.340 RESID 32 (Q): HA 4.127 4.127 4.116 0.011 RESID 32 (Q): CA 58.102 58.102 57.623 0.479 RESID 32 (Q): CB 29.341 29.341 28.611 0.730 RESID 32 (Q): H 8.303 8.303 8.458 -0.155 RESID 33 (N): N 117.107 117.107 116.158 0.949 RESID 33 (N): HA 4.760 4.760 4.779 -0.019 RESID 33 (N): CA 51.927 51.927 52.761 -0.834 RESID 33 (N): CB 39.325 39.325 39.768 -0.443 RESID 33 (N): H 7.925 7.925 7.685 0.240 RESID 34 (Y): N 120.190 120.190 121.498 -1.308 RESID 34 (Y): HA 3.885 3.885 4.201 -0.316 RESID 34 (Y): CA 63.779 63.779 60.838 2.941 RESID 34 (Y): CB 39.078 39.078 38.508 0.570 RESID 34 (Y): H 7.310 7.310 8.566 -1.256 RESID 35 (D): N 113.579 113.579 116.620 -3.041 RESID 35 (D): HA 4.507 4.507 4.431 0.076 RESID 35 (D): CA 54.482 54.482 55.177 -0.695 RESID 35 (D): CB 41.078 41.078 41.519 -0.441 RESID 35 (D): H 8.291 8.291 8.645 -0.354 RESID 36 (L): N 120.878 120.878 120.040 0.838 RESID 36 (L): HA 4.406 4.406 4.591 -0.185 RESID 36 (L): CA 53.959 53.959 52.609 1.350 RESID 36 (L): CB 42.569 42.569 44.527 -1.958 RESID 36 (L): H 7.787 7.787 7.279 0.508 RESID 37 (E): N 122.509 122.509 119.506 3.003 RESID 37 (E): HA 4.120 4.120 4.167 -0.047 RESID 37 (E): CA 56.295 56.295 56.766 -0.471 RESID 37 (E): CB 30.252 30.252 30.105 0.147 RESID 37 (E): H 8.490 8.490 8.363 0.127 RESID 39 (M): HA 4.588 4.588 4.551 0.037 RESID 39 (M): CA 54.180 54.180 55.267 -1.087 RESID 39 (M): CB 31.754 31.754 32.960 -1.206 RESID 40 (S): N 118.194 118.194 116.353 1.841 RESID 40 (S): HA 4.288 4.288 4.205 0.083 RESID 40 (S): CA 58.207 58.207 59.383 -1.176 RESID 40 (S): CB 63.324 63.324 62.228 1.096 RESID 40 (S): H 8.374 8.374 8.400 -0.026 RESID 41 (M): HA 4.677 4.677 4.653 0.024 RESID 41 (M): CA 54.482 54.482 55.426 -0.944 RESID 42 (G): N 111.120 111.120 111.811 -0.691 RESID 42 (G): CA 45.423 45.423 44.353 1.069 RESID 42 (G): H 8.035 8.035 8.363 -0.328 RESID 43 (C): N 126.270 126.270 118.832 7.438 RESID 43 (C): HA 4.556 4.556 4.300 0.256 RESID 43 (C): CB 38.600 38.600 26.415 12.185 RESID 43 (C): H 8.463 8.463 7.846 0.617 RESID 44 (V): HA 4.218 4.218 4.464 -0.246 RESID 44 (V): CA 62.334 62.334 59.791 2.543 RESID 44 (V): CB 34.050 34.050 34.851 -0.801 RESID 45 (S): N 126.084 126.084 117.416 8.668 RESID 45 (S): HA 4.528 4.528 4.641 -0.113 RESID 45 (S): CA 59.211 59.211 59.350 -0.139 RESID 45 (S): CB 64.191 64.191 63.707 0.484 RESID 45 (S): H 8.484 8.484 8.479 0.005 RESID 46 (G): N 107.758 107.758 111.525 -3.767 RESID 46 (G): CA 45.758 45.758 45.365 0.393 RESID 46 (G): H 8.516 8.516 8.303 0.213 RESID 47 (C): N 120.532 120.532 117.483 3.049 RESID 47 (C): HA 5.227 5.227 5.763 -0.536 RESID 47 (C): CA 54.413 54.413 55.998 -1.585 RESID 47 (C): CB 41.276 41.276 29.069 12.207 RESID 47 (C): H 8.554 8.554 8.422 0.132 RESID 48 (L): N 125.794 125.794 123.067 2.727 RESID 48 (L): HA 4.686 4.686 4.767 -0.081 RESID 48 (L): CA 53.774 53.774 53.191 0.583 RESID 48 (L): CB 45.572 45.572 45.935 -0.363 RESID 48 (L): H 9.410 9.410 8.478 0.932 RESID 49 (C): N 119.162 119.162 117.769 1.393 RESID 49 (C): HA 4.522 4.522 4.793 -0.271 RESID 49 (C): CA 54.090 54.090 56.685 -2.595 RESID 49 (C): CB 36.633 36.633 28.113 8.520 RESID 49 (C): H 9.188 9.188 8.507 0.681 RESID 52 (G): CA 44.936 44.936 44.736 0.200 RESID 53 (M): N 118.736 118.736 119.337 -0.601 RESID 53 (M): HA 5.043 5.043 5.015 0.028 RESID 53 (M): CA 54.425 54.425 53.718 0.707 RESID 53 (M): CB 37.090 37.090 36.690 0.400 RESID 53 (M): H 8.297 8.297 7.418 0.879 RESID 54 (V): N 113.319 113.319 116.979 -3.660 RESID 54 (V): HA 4.576 4.576 4.570 0.006 RESID 54 (V): CA 58.879 58.879 59.649 -0.770 RESID 54 (V): CB 35.361 35.361 34.917 0.444 RESID 54 (V): H 9.126 9.126 8.943 0.183 RESID 55 (R): N 122.532 122.532 124.945 -2.413 RESID 55 (R): HA 4.980 4.980 4.691 0.289 RESID 55 (R): CA 55.602 55.602 56.051 -0.449 RESID 55 (R): CB 31.287 31.287 30.708 0.579 RESID 55 (R): H 8.490 8.490 8.866 -0.376 RESID 56 (H): N 126.203 126.203 124.033 2.170 RESID 56 (H): HA 4.858 4.858 4.840 0.018 RESID 56 (H): CA 56.971 56.971 55.311 1.660 RESID 56 (H): CB 34.758 34.758 33.809 0.949 RESID 56 (H): H 9.100 9.100 9.307 -0.207 RESID 57 (E): N 125.530 125.530 128.276 -2.746 RESID 57 (E): HA 3.563 3.563 3.815 -0.252 RESID 57 (E): CA 57.676 57.676 57.283 0.392 RESID 57 (E): CB 26.921 26.921 28.494 -1.573 RESID 57 (E): H 8.953 8.953 9.286 -0.333 RESID 58 (N): N 114.182 114.182 112.088 2.094 RESID 58 (N): HA 4.407 4.407 4.499 -0.092 RESID 58 (N): CA 53.973 53.973 54.406 -0.433 RESID 58 (N): CB 38.074 38.074 38.333 -0.259 RESID 58 (N): H 8.687 8.687 8.393 0.294 RESID 59 (R): N 118.232 118.232 117.946 0.286 RESID 59 (R): HA 4.750 4.750 4.720 0.030 RESID 59 (R): CA 54.554 54.554 54.581 -0.027 RESID 59 (R): CB 33.324 33.324 33.821 -0.496 RESID 59 (R): H 8.027 8.027 8.515 -0.488 RESID 60 (C): N 117.965 117.965 121.666 -3.701 RESID 60 (C): HA 5.477 5.477 5.494 -0.017 RESID 60 (C): CA 53.980 53.980 57.671 -3.691 RESID 60 (C): CB 40.976 40.976 26.792 14.184 RESID 60 (C): H 8.703 8.703 8.732 -0.029 RESID 61 (V): N 119.418 119.418 119.943 -0.525 RESID 61 (V): HA 4.625 4.625 4.672 -0.047 RESID 61 (V): CA 58.996 58.996 59.607 -0.611 RESID 61 (V): CB 36.362 36.362 35.857 0.505 RESID 61 (V): H 9.671 9.671 8.916 0.755 RESID 62 (A): N 125.768 125.768 123.514 2.254 RESID 62 (A): HA 4.356 4.356 4.670 -0.314 RESID 62 (A): CA 52.418 52.418 51.686 0.732 RESID 62 (A): CB 18.618 18.618 20.034 -1.416 RESID 62 (A): H 8.552 8.552 8.444 0.108 RESID 63 (L): N 123.359 123.359 122.798 0.561 RESID 63 (L): HA 3.782 3.782 3.916 -0.134 RESID 63 (L): CA 58.182 58.182 58.414 -0.232 RESID 63 (L): CB 42.411 42.411 40.866 1.545 RESID 63 (L): H 7.979 7.979 8.611 -0.632 RESID 64 (E): N 113.695 113.695 114.491 -0.796 RESID 64 (E): HA 4.025 4.025 4.070 -0.045 RESID 64 (E): CA 58.502 58.502 58.458 0.044 RESID 64 (E): CB 28.267 28.267 28.564 -0.297 RESID 64 (E): H 8.950 8.950 8.748 0.202 RESID 65 (R): N 118.469 118.469 117.184 1.285 RESID 65 (R): HA 4.245 4.245 4.462 -0.217 RESID 65 (R): CA 54.554 54.554 55.566 -1.012 RESID 65 (R): CB 29.158 29.158 30.907 -1.749 RESID 65 (R): H 8.153 8.153 7.867 0.286 RESID 66 (C): N 119.490 119.490 121.163 -1.673 RESID 66 (C): HA 4.224 4.224 4.404 -0.180 RESID 66 (C): CA 55.125 55.125 57.414 -2.289 RESID 66 (C): CB 37.198 37.198 27.065 10.133 RESID 66 (C): H 7.601 7.601 7.451 0.150 RESID 67 (P): HA 4.437 4.437 4.294 0.143 RESID 67 (P): CA 62.458 62.458 62.158 0.300 RESID 67 (P): CB 33.668 33.668 32.309 1.359 RESID 68 (C): N 112.961 112.961 116.930 -3.969 RESID 68 (C): HA 4.328 4.328 4.793 -0.465 RESID 68 (C): CA 56.386 56.386 58.324 -1.938 RESID 68 (C): CB 42.435 42.435 30.327 12.108 RESID 68 (C): H 8.424 8.424 8.352 0.072 RESID 69 (F): N 118.787 118.787 119.069 -0.282 RESID 69 (F): HA 5.831 5.831 6.003 -0.172 RESID 69 (F): CA 57.124 57.124 57.180 -0.056 RESID 69 (F): CB 42.551 42.551 42.222 0.329 RESID 69 (F): H 8.799 8.799 9.212 -0.413 RESID 70 (H): N 123.887 123.887 123.891 -0.004 RESID 70 (H): HA 4.968 4.968 4.898 0.070 RESID 70 (H): CA 57.755 57.755 55.716 2.039 RESID 70 (H): CB 33.828 33.828 32.400 1.428 RESID 70 (H): H 9.441 9.441 9.831 -0.390 RESID 71 (Q): HA 3.733 3.733 3.844 -0.111 RESID 71 (Q): CA 56.512 56.512 56.412 0.100 RESID 71 (Q): CB 26.732 26.732 27.267 -0.535 RESID 72 (G): N 104.219 104.219 103.400 0.819 RESID 72 (G): CA 45.486 45.486 45.088 0.398 RESID 72 (G): H 8.665 8.665 8.505 0.160 RESID 73 (K): N 122.208 122.208 121.575 0.633 RESID 73 (K): HA 4.670 4.670 4.538 0.132 RESID 73 (K): CA 54.931 54.931 55.250 -0.319 RESID 73 (K): CB 35.124 35.124 34.304 0.820 RESID 73 (K): H 7.951 7.951 7.889 0.062 RESID 74 (E): N 122.599 122.599 120.933 1.666 RESID 74 (E): HA 4.322 4.322 5.020 -0.698 RESID 74 (E): CA 55.614 55.614 55.358 0.256 RESID 74 (E): CB 31.797 31.797 31.236 0.561 RESID 74 (E): H 8.216 8.216 8.407 -0.191 RESID 75 (Y): N 124.173 124.173 123.037 1.136 RESID 75 (Y): HA 4.431 4.431 4.740 -0.309 RESID 75 (Y): CA 57.231 57.231 56.507 0.724 RESID 75 (Y): CB 41.874 41.874 41.550 0.324 RESID 75 (Y): H 8.937 8.937 9.136 -0.199 RESID 76 (A): N 124.606 124.606 121.247 3.359 RESID 76 (A): HA 4.357 4.357 4.632 -0.275 RESID 76 (A): CA 49.933 49.933 49.396 0.537 RESID 76 (A): CB 17.807 17.807 19.587 -1.780 RESID 76 (A): H 8.676 8.676 8.708 -0.032 RESID 77 (P): HA 3.854 3.854 4.077 -0.223 RESID 77 (P): CA 63.884 63.884 63.659 0.225 RESID 77 (P): CB 31.167 31.167 31.204 -0.037 RESID 78 (G): N 113.317 113.317 112.747 0.570 RESID 78 (G): CA 44.966 44.966 44.927 0.039 RESID 78 (G): H 9.487 9.487 8.790 0.697 RESID 79 (E): N 120.804 120.804 121.692 -0.888 RESID 79 (E): HA 4.486 4.486 4.537 -0.051 RESID 79 (E): CA 57.610 57.610 55.823 1.787 RESID 79 (E): CB 31.261 31.261 31.520 -0.260 RESID 79 (E): H 8.254 8.254 7.811 0.443 RESID 80 (T): N 110.916 110.916 116.456 -5.540 RESID 80 (T): HA 5.752 5.752 5.539 0.213 RESID 80 (T): CA 59.984 59.984 59.322 0.662 RESID 80 (T): CB 72.217 72.217 70.782 1.435 RESID 80 (T): H 8.132 8.132 8.387 -0.255 RESID 81 (V): N 117.320 117.320 118.267 -0.947 RESID 81 (V): HA 4.204 4.204 4.460 -0.256 RESID 81 (V): CA 59.688 59.688 59.133 0.555 RESID 81 (V): CB 35.482 35.482 35.466 0.016 RESID 81 (V): H 8.459 8.459 9.154 -0.695 RESID 82 (K): N 123.511 123.511 125.591 -2.080 RESID 82 (K): HA 4.811 4.811 4.530 0.281 RESID 82 (K): CA 54.855 54.855 55.063 -0.208 RESID 82 (K): CB 33.297 33.297 33.039 0.258 RESID 82 (K): H 8.017 8.017 8.348 -0.331 RESID 83 (I): N 125.653 125.653 126.680 -1.027 RESID 83 (I): HA 3.995 3.995 4.314 -0.319 RESID 83 (I): CA 60.858 60.858 59.886 0.972 RESID 83 (I): CB 38.347 38.347 40.045 -1.698 RESID 83 (I): H 8.039 8.039 8.995 -0.956 RESID 84 (G): CA 47.357 47.357 47.117 0.240 RESID 85 (C): N 122.743 122.743 124.145 -1.402 RESID 85 (C): HA 4.929 4.929 4.535 0.394 RESID 85 (C): CA 58.558 58.558 58.002 0.556 RESID 85 (C): CB 37.971 37.971 25.763 12.208 RESID 85 (C): H 8.522 8.522 8.583 -0.061 RESID 86 (N): N 121.768 121.768 118.430 3.338 RESID 86 (N): HA 4.923 4.923 4.663 0.260 RESID 86 (N): CA 53.858 53.858 51.524 2.334 RESID 86 (N): CB 41.629 41.629 40.846 0.783 RESID 86 (N): H 8.165 8.165 8.174 -0.009 RESID 87 (T): N 115.576 115.576 114.248 1.328 RESID 87 (T): HA 4.613 4.613 5.078 -0.465 RESID 87 (T): CA 62.341 62.341 60.646 1.695 RESID 87 (T): CB 70.460 70.460 70.806 -0.346 RESID 87 (T): H 8.250 8.250 8.286 -0.036 RESID 88 (C): N 124.212 124.212 121.913 2.299 RESID 88 (C): HA 5.544 5.544 5.477 0.067 RESID 88 (C): CA 54.867 54.867 57.337 -2.470 RESID 88 (C): CB 50.459 50.459 32.328 18.131 RESID 88 (C): H 9.054 9.054 8.990 0.064 RESID 89 (V): N 122.162 122.162 119.349 2.813 RESID 89 (V): HA 5.046 5.046 5.301 -0.255 RESID 89 (V): CA 59.590 59.590 59.618 -0.028 RESID 89 (V): CB 35.195 35.195 36.070 -0.875 RESID 89 (V): H 8.888 8.888 8.424 0.464 RESID 90 (C): N 128.312 128.312 128.568 -0.256 RESID 90 (C): HA 4.170 4.170 3.769 0.401 RESID 90 (C): CA 54.727 54.727 57.725 -2.998 RESID 90 (C): CB 36.915 36.915 24.772 12.143 RESID 90 (C): H 8.382 8.382 8.519 -0.137 RESID 91 (R): N 132.067 132.067 129.682 2.385 RESID 91 (R): HA 4.309 4.309 4.610 -0.301 RESID 91 (R): CA 56.304 56.304 55.106 1.198 RESID 91 (R): CB 32.883 32.883 34.138 -1.255 RESID 91 (R): H 9.051 9.051 9.045 0.006 RESID 92 (D): N 128.437 128.437 125.310 3.127 RESID 92 (D): HA 4.204 4.204 4.272 -0.068 RESID 92 (D): CA 55.745 55.745 55.154 0.591 RESID 92 (D): CB 39.142 39.142 39.692 -0.550 RESID 92 (D): H 9.328 9.328 9.027 0.301 RESID 93 (R): N 108.225 108.225 112.202 -3.977 RESID 93 (R): HA 3.274 3.274 3.829 -0.555 RESID 93 (R): CA 58.401 58.401 57.922 0.479 RESID 93 (R): CB 28.561 28.561 28.713 -0.152 RESID 93 (R): H 8.607 8.607 8.580 0.027 RESID 94 (K): N 121.587 121.587 117.907 3.680 RESID 94 (K): HA 4.524 4.524 4.547 -0.023 RESID 94 (K): CA 53.875 53.875 54.171 -0.296 RESID 94 (K): CB 36.106 36.106 36.071 0.035 RESID 94 (K): H 7.712 7.712 7.501 0.211 RESID 95 (W): N 120.035 120.035 121.956 -1.921 RESID 95 (W): HA 4.812 4.812 5.015 -0.203 RESID 95 (W): CA 55.886 55.886 56.937 -1.050 RESID 95 (W): CB 30.257 30.257 30.599 -0.342 RESID 95 (W): H 8.366 8.366 8.561 -0.195 RESID 96 (N): N 125.356 125.356 123.486 1.870 RESID 96 (N): HA 5.068 5.068 5.009 0.059 RESID 96 (N): CA 52.832 52.832 52.175 0.657 RESID 96 (N): CB 39.532 39.532 39.467 0.065 RESID 96 (N): H 9.268 9.268 8.892 0.376 RESID 97 (C): HA 5.712 5.712 5.015 0.697 RESID 97 (C): CA 55.808 55.808 58.855 -3.047 RESID 97 (C): CB 47.903 47.903 27.481 20.422 RESID 98 (T): N 112.700 112.700 118.813 -6.113 RESID 98 (T): HA 4.183 4.183 4.077 0.106 RESID 98 (T): CA 62.852 62.852 65.869 -3.017 RESID 98 (T): CB 70.176 70.176 69.287 0.889 RESID 98 (T): H 8.221 8.221 8.772 -0.551 RESID 99 (D): N 120.286 120.286 118.130 2.156 RESID 99 (D): HA 4.649 4.649 4.213 0.436 RESID 99 (D): CA 52.707 52.707 55.094 -2.387 RESID 99 (D): CB 40.809 40.809 39.890 0.919 RESID 99 (D): H 8.038 8.038 8.579 -0.541 RESID 100 (H): N 120.257 120.257 115.465 4.792 RESID 100 (H): HA 4.655 4.655 4.422 0.233 RESID 100 (H): CA 55.554 55.554 55.872 -0.318 RESID 100 (H): CB 30.875 30.875 29.747 1.128 RESID 100 (H): H 8.654 8.654 7.036 1.618 RESID 101 (V): N 123.478 123.478 119.545 3.933 RESID 101 (V): HA 3.982 3.982 4.077 -0.095 RESID 101 (V): CA 62.929 62.929 63.470 -0.541 RESID 101 (V): CB 31.843 31.843 32.149 -0.306 RESID 101 (V): H 8.687 8.687 8.371 0.316 RESID 102 (C): N 125.981 125.981 127.492 -1.511 RESID 102 (C): HA 4.844 4.844 4.354 0.490 RESID 102 (C): CA 52.964 52.964 58.407 -5.442 RESID 102 (C): CB 37.591 37.591 25.261 12.330 RESID 102 (C): H 8.700 8.700 8.716 -0.016 N HA C CA CB H RESID 3 (M): ----- -0.236 ----- 0.256 -1.104 ----- RESID 6 (C): 0.531 ----- ----- ----- ----- 0.127 RESID 8 (P): ----- -0.236 ----- 1.767 -0.906 ----- RESID 9 (P): ----- -0.059 ----- 1.502 0.747 ----- RESID 10 (M): 1.976 -0.258 ----- 1.566 -0.493 0.314 RESID 11 (V): -4.720 -0.005 ----- -1.355 2.822 0.986 RESID 12 (K): -2.283 -0.376 ----- 0.955 -0.082 -0.010 RESID 13 (L): 10.925 -0.304 ----- -0.191 -1.964 0.200 RESID 14 (V): 8.250 -0.332 ----- 1.031 -0.470 0.542 RESID 15 (C): 2.344 -0.530 ----- -0.651 13.062 -0.161 RESID 16 (P): ----- 0.212 ----- -0.950 -0.212 ----- RESID 17 (A): 3.578 0.003 ----- -0.789 0.251 0.296 RESID 18 (D): -1.600 -0.256 ----- -0.046 -0.131 -0.162 RESID 19 (N): 1.715 0.109 ----- -0.565 0.852 -0.627 RESID 20 (L): ----- -0.368 ----- 0.744 0.078 ----- RESID 21 (R): -2.322 -0.100 ----- -0.315 -0.616 0.131 RESID 22 (A): 0.522 -0.281 ----- 0.882 0.241 -0.442 RESID 23 (E): -2.232 0.472 ----- -1.646 ----- -0.818 RESID 25 (L): ----- -0.189 ----- 1.176 -0.452 ----- RESID 26 (E): 0.358 ----- ----- ----- ----- -0.614 RESID 28 (T): ----- ----- ----- ----- 0.481 ----- RESID 29 (K): 5.776 0.361 ----- -1.135 1.272 0.315 RESID 30 (T): 2.930 0.778 ----- -0.669 0.677 1.464 RESID 31 (C): -4.483 0.165 ----- -4.256 10.167 -0.863 RESID 32 (Q): -0.340 0.011 ----- 0.479 0.730 -0.155 RESID 33 (N): 0.949 -0.019 ----- -0.834 -0.443 0.240 RESID 34 (Y): -1.308 -0.316 ----- 2.941 0.570 -1.256 RESID 35 (D): -3.041 0.076 ----- -0.695 -0.441 -0.354 RESID 36 (L): 0.838 -0.185 ----- 1.350 -1.958 0.508 RESID 37 (E): 3.003 -0.047 ----- -0.471 0.147 0.127 RESID 39 (M): ----- 0.037 ----- -1.087 -1.206 ----- RESID 40 (S): 1.841 0.083 ----- -1.176 1.096 -0.026 RESID 41 (M): ----- 0.024 ----- -0.944 ----- ----- RESID 42 (G): -0.691 ----- ----- 1.069 ----- -0.328 RESID 43 (C): 7.438 0.256 ----- ----- 12.185 0.617 RESID 44 (V): ----- -0.246 ----- 2.543 -0.801 ----- RESID 45 (S): 8.668 -0.113 ----- -0.139 0.484 0.005 RESID 46 (G): -3.767 ----- ----- 0.393 ----- 0.213 RESID 47 (C): 3.049 -0.536 ----- -1.585 12.207 0.132 RESID 48 (L): 2.727 -0.081 ----- 0.583 -0.363 0.932 RESID 49 (C): 1.393 -0.271 ----- -2.595 8.520 0.681 RESID 52 (G): ----- ----- ----- 0.200 ----- ----- RESID 53 (M): -0.601 0.028 ----- 0.707 0.400 0.879 RESID 54 (V): -3.660 0.006 ----- -0.770 0.444 0.183 RESID 55 (R): -2.413 0.289 ----- -0.449 0.579 -0.376 RESID 56 (H): 2.170 0.018 ----- 1.660 0.949 -0.207 RESID 57 (E): -2.746 -0.252 ----- 0.392 -1.573 -0.333 RESID 58 (N): 2.094 -0.092 ----- -0.433 -0.259 0.294 RESID 59 (R): 0.286 0.030 ----- -0.027 -0.496 -0.488 RESID 60 (C): -3.701 -0.017 ----- -3.691 14.184 -0.029 RESID 61 (V): -0.525 -0.047 ----- -0.611 0.505 0.755 RESID 62 (A): 2.254 -0.314 ----- 0.732 -1.416 0.108 RESID 63 (L): 0.561 -0.134 ----- -0.232 1.545 -0.632 RESID 64 (E): -0.796 -0.045 ----- 0.044 -0.297 0.202 RESID 65 (R): 1.285 -0.217 ----- -1.012 -1.749 0.286 RESID 66 (C): -1.673 -0.180 ----- -2.289 10.133 0.150 RESID 67 (P): ----- 0.143 ----- 0.300 1.359 ----- RESID 68 (C): -3.969 -0.465 ----- -1.938 12.108 0.072 RESID 69 (F): -0.282 -0.172 ----- -0.056 0.329 -0.413 RESID 70 (H): -0.004 0.070 ----- 2.039 1.428 -0.390 RESID 71 (Q): ----- -0.111 ----- 0.100 -0.535 ----- RESID 72 (G): 0.819 ----- ----- 0.398 ----- 0.160 RESID 73 (K): 0.633 0.132 ----- -0.319 0.820 0.062 RESID 74 (E): 1.666 -0.698 ----- 0.256 0.561 -0.191 RESID 75 (Y): 1.136 -0.309 ----- 0.724 0.324 -0.199 RESID 76 (A): 3.359 -0.275 ----- 0.537 -1.780 -0.032 RESID 77 (P): ----- -0.223 ----- 0.225 -0.037 ----- RESID 78 (G): 0.570 ----- ----- 0.039 ----- 0.697 RESID 79 (E): -0.888 -0.051 ----- 1.787 -0.260 0.443 RESID 80 (T): -5.540 0.213 ----- 0.662 1.435 -0.255 RESID 81 (V): -0.947 -0.256 ----- 0.555 0.016 -0.695 RESID 82 (K): -2.080 0.281 ----- -0.208 0.258 -0.331 RESID 83 (I): -1.027 -0.319 ----- 0.972 -1.698 -0.956 RESID 84 (G): ----- ----- ----- 0.240 ----- ----- RESID 85 (C): -1.402 0.394 ----- 0.556 12.208 -0.061 RESID 86 (N): 3.338 0.260 ----- 2.334 0.783 -0.009 RESID 87 (T): 1.328 -0.465 ----- 1.695 -0.346 -0.036 RESID 88 (C): 2.299 0.067 ----- -2.470 18.131 0.064 RESID 89 (V): 2.813 -0.255 ----- -0.028 -0.875 0.464 RESID 90 (C): -0.256 0.401 ----- -2.998 12.143 -0.137 RESID 91 (R): 2.385 -0.301 ----- 1.198 -1.255 0.006 RESID 92 (D): 3.127 -0.068 ----- 0.591 -0.550 0.301 RESID 93 (R): -3.977 -0.555 ----- 0.479 -0.152 0.027 RESID 94 (K): 3.680 -0.023 ----- -0.296 0.035 0.211 RESID 95 (W): -1.921 -0.203 ----- -1.050 -0.342 -0.195 RESID 96 (N): 1.870 0.059 ----- 0.657 0.065 0.376 RESID 97 (C): ----- 0.697 ----- -3.047 20.422 ----- RESID 98 (T): -6.113 0.106 ----- -3.017 0.889 -0.551 RESID 99 (D): 2.156 0.436 ----- -2.387 0.919 -0.541 RESID 100 (H): 4.792 0.233 ----- -0.318 1.128 1.618 RESID 101 (V): 3.933 -0.095 ----- -0.541 -0.306 0.316 RESID 102 (C): -1.511 0.490 ----- -5.442 12.330 -0.016 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 76 Average Difference: -0.586 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 96 Average Difference: 0.025 +/- 0.304 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: 1.475 ppm Count: 89 Average Difference: 0.177 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 5.320 ppm Count: 83 Average Difference: -2.010 +/- 4.956 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 76 Average Difference: -0.034 +/- 0.505 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.314 4.314 4.393 -0.078 RESID 2 (A): CA 52.571 52.571 52.213 0.358 RESID 2 (A): CB 19.315 19.315 19.550 -0.235 RESID 3 (M): HA 4.438 4.438 4.699 -0.261 RESID 3 (M): CA 55.752 55.752 55.291 0.461 RESID 3 (M): CB 32.785 32.785 33.021 -0.236 RESID 6 (C): N 123.547 123.547 118.907 4.640 RESID 6 (C): H 8.184 8.184 8.757 -0.573 RESID 8 (P): HA 4.565 4.565 4.621 -0.056 RESID 8 (P): CA 62.078 62.078 61.410 0.668 RESID 8 (P): CB 30.636 30.636 31.384 -0.748 RESID 9 (P): HA 4.564 4.564 4.549 0.015 RESID 9 (P): CA 64.007 64.007 62.511 1.496 RESID 9 (P): CB 33.632 33.632 32.711 0.921 RESID 10 (M): N 123.176 123.176 121.253 1.923 RESID 10 (M): HA 4.346 4.346 4.656 -0.310 RESID 10 (M): CA 57.932 57.932 55.782 2.150 RESID 10 (M): CB 33.859 33.859 33.618 0.241 RESID 10 (M): H 8.759 8.759 8.543 0.216 RESID 11 (V): N 116.266 116.266 121.725 -5.459 RESID 11 (V): HA 4.301 4.301 4.282 0.019 RESID 11 (V): CA 59.732 59.732 60.925 -1.193 RESID 11 (V): CB 35.145 35.145 31.325 3.820 RESID 11 (V): H 8.855 8.855 7.652 1.203 RESID 12 (K): N 125.383 125.383 127.453 -2.070 RESID 12 (K): HA 4.371 4.371 4.823 -0.452 RESID 12 (K): CA 56.715 56.715 55.436 1.279 RESID 12 (K): CB 33.170 33.170 33.167 0.003 RESID 12 (K): H 8.448 8.448 8.557 -0.109 RESID 13 (L): N 132.136 132.136 121.181 10.955 RESID 13 (L): HA 4.549 4.549 4.889 -0.340 RESID 13 (L): CA 54.112 54.112 54.390 -0.278 RESID 13 (L): CB 43.288 43.288 43.822 -0.534 RESID 13 (L): H 9.145 9.145 8.726 0.419 RESID 14 (V): N 127.590 127.590 118.345 9.245 RESID 14 (V): HA 4.149 4.149 4.465 -0.316 RESID 14 (V): CA 61.132 61.132 60.116 1.016 RESID 14 (V): CB 32.365 32.365 34.931 -2.566 RESID 14 (V): H 8.578 8.578 7.928 0.650 RESID 15 (C): N 129.201 129.201 121.412 7.789 RESID 15 (C): HA 4.291 4.291 4.887 -0.596 RESID 15 (C): CA 56.014 56.014 56.678 -0.664 RESID 15 (C): CB 40.082 40.082 25.609 14.473 RESID 15 (C): H 8.643 8.643 8.396 0.247 RESID 16 (P): HA 4.497 4.497 4.338 0.159 RESID 16 (P): CA 62.350 62.350 62.842 -0.492 RESID 16 (P): CB 32.151 32.151 32.230 -0.079 RESID 17 (A): N 124.507 124.507 122.937 1.570 RESID 17 (A): HA 4.120 4.120 4.078 0.042 RESID 17 (A): CA 53.417 53.417 54.306 -0.889 RESID 17 (A): CB 18.882 18.882 18.460 0.422 RESID 17 (A): H 8.553 8.553 8.496 0.057 RESID 18 (D): N 114.322 114.322 116.917 -2.595 RESID 18 (D): HA 4.505 4.505 4.713 -0.208 RESID 18 (D): CA 53.654 53.654 53.336 0.318 RESID 18 (D): CB 40.387 40.387 39.698 0.689 RESID 18 (D): H 8.116 8.116 8.218 -0.102 RESID 19 (N): N 115.834 115.834 115.111 0.723 RESID 19 (N): HA 4.656 4.656 4.327 0.329 RESID 19 (N): CA 53.230 53.230 53.799 -0.569 RESID 19 (N): CB 38.076 38.076 37.077 0.999 RESID 19 (N): H 7.669 7.669 7.740 -0.071 RESID 20 (L): HA 4.287 4.287 4.627 -0.340 RESID 20 (L): CA 55.807 55.807 54.765 1.042 RESID 20 (L): CB 41.758 41.758 41.920 -0.162 RESID 21 (R): N 117.867 117.867 119.762 -1.895 RESID 21 (R): HA 4.303 4.303 4.460 -0.157 RESID 21 (R): CA 55.632 55.632 55.881 -0.249 RESID 21 (R): CB 29.732 29.732 30.216 -0.484 RESID 21 (R): H 7.897 7.897 7.998 -0.101 RESID 22 (A): N 123.746 123.746 122.011 1.735 RESID 22 (A): HA 4.215 4.215 4.972 -0.757 RESID 22 (A): CA 52.261 52.261 51.664 0.597 RESID 22 (A): CB 20.466 20.466 21.084 -0.618 RESID 22 (A): H 7.345 7.345 7.872 -0.527 RESID 23 (E): N 119.157 119.157 119.600 -0.443 RESID 23 (E): HA 4.542 4.542 4.649 -0.107 RESID 23 (E): CA 56.544 56.544 55.238 1.306 RESID 23 (E): H 8.061 8.061 8.247 -0.186 RESID 25 (L): HA 4.315 4.315 4.091 0.224 RESID 25 (L): CA 55.313 55.313 56.938 -1.625 RESID 25 (L): CB 42.152 42.152 41.084 1.068 RESID 26 (E): N 121.770 121.770 118.063 3.707 RESID 26 (E): H 8.165 8.165 8.111 0.054 RESID 28 (T): CB 70.366 70.366 71.758 -1.392 RESID 29 (K): N 128.269 128.269 122.522 5.747 RESID 29 (K): HA 5.059 5.059 4.827 0.232 RESID 29 (K): CA 54.874 54.874 56.058 -1.184 RESID 29 (K): CB 34.598 34.598 33.714 0.884 RESID 29 (K): H 8.762 8.762 8.448 0.314 RESID 30 (T): N 116.019 116.019 112.522 3.497 RESID 30 (T): HA 5.450 5.450 5.333 0.117 RESID 30 (T): CA 58.958 58.958 59.745 -0.786 RESID 30 (T): CB 72.724 72.724 72.493 0.231 RESID 30 (T): H 9.410 9.410 9.551 -0.141 RESID 31 (C): N 115.821 115.821 121.430 -5.609 RESID 31 (C): HA 4.376 4.376 4.292 0.084 RESID 31 (C): CA 57.480 57.480 60.962 -3.482 RESID 31 (C): CB 36.316 36.316 25.685 10.631 RESID 31 (C): H 8.587 8.587 9.352 -0.765 RESID 32 (Q): N 115.926 115.926 115.374 0.552 RESID 32 (Q): HA 4.127 4.127 4.236 -0.109 RESID 32 (Q): CA 58.102 58.102 56.891 1.211 RESID 32 (Q): CB 29.341 29.341 29.496 -0.155 RESID 32 (Q): H 8.303 8.303 8.259 0.044 RESID 33 (N): N 117.107 117.107 116.401 0.706 RESID 33 (N): HA 4.760 4.760 4.725 0.035 RESID 33 (N): CA 51.927 51.927 53.507 -1.580 RESID 33 (N): CB 39.325 39.325 38.683 0.642 RESID 33 (N): H 7.925 7.925 7.816 0.109 RESID 34 (Y): N 120.190 120.190 123.026 -2.836 RESID 34 (Y): HA 3.885 3.885 4.093 -0.208 RESID 34 (Y): CA 63.779 63.779 61.993 1.786 RESID 34 (Y): CB 39.078 39.078 38.709 0.369 RESID 34 (Y): H 7.310 7.310 8.511 -1.201 RESID 35 (D): N 113.579 113.579 116.000 -2.421 RESID 35 (D): HA 4.507 4.507 4.571 -0.064 RESID 35 (D): CA 54.482 54.482 53.785 0.697 RESID 35 (D): CB 41.078 41.078 40.831 0.247 RESID 35 (D): H 8.291 8.291 8.823 -0.532 RESID 36 (L): N 120.878 120.878 119.913 0.965 RESID 36 (L): HA 4.406 4.406 4.668 -0.262 RESID 36 (L): CA 53.959 53.959 52.941 1.018 RESID 36 (L): CB 42.569 42.569 44.613 -2.044 RESID 36 (L): H 7.787 7.787 7.246 0.541 RESID 37 (E): N 122.509 122.509 120.146 2.363 RESID 37 (E): HA 4.120 4.120 4.329 -0.209 RESID 37 (E): CA 56.295 56.295 55.787 0.508 RESID 37 (E): CB 30.252 30.252 29.906 0.346 RESID 37 (E): H 8.490 8.490 8.295 0.195 RESID 39 (M): HA 4.588 4.588 4.415 0.173 RESID 39 (M): CA 54.180 54.180 55.923 -1.743 RESID 39 (M): CB 31.754 31.754 33.300 -1.546 RESID 40 (S): N 118.194 118.194 118.530 -0.336 RESID 40 (S): HA 4.288 4.288 4.327 -0.039 RESID 40 (S): CA 58.207 58.207 59.325 -1.118 RESID 40 (S): CB 63.324 63.324 61.568 1.756 RESID 40 (S): H 8.374 8.374 8.619 -0.245 RESID 41 (M): HA 4.677 4.677 4.335 0.342 RESID 41 (M): CA 54.482 54.482 56.189 -1.707 RESID 42 (G): N 111.120 111.120 106.275 4.845 RESID 42 (G): CA 45.423 45.423 44.949 0.474 RESID 42 (G): H 8.035 8.035 8.502 -0.467 RESID 43 (C): N 126.270 126.270 118.378 7.892 RESID 43 (C): HA 4.556 4.556 4.229 0.327 RESID 43 (C): CB 38.600 38.600 25.728 12.872 RESID 43 (C): H 8.463 8.463 8.338 0.125 RESID 44 (V): HA 4.218 4.218 4.434 -0.216 RESID 44 (V): CA 62.334 62.334 60.143 2.191 RESID 44 (V): CB 34.050 34.050 34.059 -0.009 RESID 45 (S): N 126.084 126.084 118.000 8.084 RESID 45 (S): HA 4.528 4.528 4.844 -0.316 RESID 45 (S): CA 59.211 59.211 58.888 0.323 RESID 45 (S): CB 64.191 64.191 63.665 0.526 RESID 45 (S): H 8.484 8.484 8.359 0.125 RESID 46 (G): N 107.758 107.758 112.028 -4.270 RESID 46 (G): CA 45.758 45.758 45.278 0.480 RESID 46 (G): H 8.516 8.516 7.851 0.665 RESID 47 (C): N 120.532 120.532 117.233 3.299 RESID 47 (C): HA 5.227 5.227 5.770 -0.543 RESID 47 (C): CA 54.413 54.413 55.857 -1.444 RESID 47 (C): CB 41.276 41.276 29.486 11.790 RESID 47 (C): H 8.554 8.554 8.529 0.025 RESID 48 (L): N 125.794 125.794 120.559 5.235 RESID 48 (L): HA 4.686 4.686 4.764 -0.078 RESID 48 (L): CA 53.774 53.774 53.451 0.323 RESID 48 (L): CB 45.572 45.572 46.804 -1.232 RESID 48 (L): H 9.410 9.410 8.768 0.642 RESID 49 (C): N 119.162 119.162 118.425 0.737 RESID 49 (C): HA 4.522 4.522 4.910 -0.388 RESID 49 (C): CA 54.090 54.090 57.467 -3.377 RESID 49 (C): CB 36.633 36.633 27.034 9.599 RESID 49 (C): H 9.188 9.188 8.583 0.605 RESID 52 (G): CA 44.936 44.936 44.638 0.298 RESID 53 (M): N 118.736 118.736 118.253 0.483 RESID 53 (M): HA 5.043 5.043 5.141 -0.098 RESID 53 (M): CA 54.425 54.425 54.709 -0.284 RESID 53 (M): CB 37.090 37.090 37.306 -0.216 RESID 53 (M): H 8.297 8.297 7.770 0.527 RESID 54 (V): N 113.319 113.319 113.468 -0.149 RESID 54 (V): HA 4.576 4.576 4.818 -0.242 RESID 54 (V): CA 58.879 58.879 59.517 -0.638 RESID 54 (V): CB 35.361 35.361 35.529 -0.168 RESID 54 (V): H 9.126 9.126 8.580 0.546 RESID 55 (R): N 122.532 122.532 124.509 -1.977 RESID 55 (R): HA 4.980 4.980 4.494 0.486 RESID 55 (R): CA 55.602 55.602 56.243 -0.641 RESID 55 (R): CB 31.287 31.287 30.557 0.730 RESID 55 (R): H 8.490 8.490 8.757 -0.267 RESID 56 (H): N 126.203 126.203 126.435 -0.232 RESID 56 (H): HA 4.858 4.858 4.886 -0.028 RESID 56 (H): CA 56.971 56.971 55.367 1.604 RESID 56 (H): CB 34.758 34.758 33.653 1.105 RESID 56 (H): H 9.100 9.100 9.426 -0.326 RESID 57 (E): N 125.530 125.530 128.685 -3.155 RESID 57 (E): HA 3.563 3.563 3.842 -0.279 RESID 57 (E): CA 57.676 57.676 57.438 0.238 RESID 57 (E): CB 26.921 26.921 28.181 -1.260 RESID 57 (E): H 8.953 8.953 9.232 -0.279 RESID 58 (N): N 114.182 114.182 109.196 4.986 RESID 58 (N): HA 4.407 4.407 4.354 0.053 RESID 58 (N): CA 53.973 53.973 54.346 -0.373 RESID 58 (N): CB 38.074 38.074 37.307 0.767 RESID 58 (N): H 8.687 8.687 8.558 0.129 RESID 59 (R): N 118.232 118.232 118.390 -0.158 RESID 59 (R): HA 4.750 4.750 4.654 0.096 RESID 59 (R): CA 54.554 54.554 54.993 -0.439 RESID 59 (R): CB 33.324 33.324 33.744 -0.420 RESID 59 (R): H 8.027 8.027 8.236 -0.209 RESID 60 (C): N 117.965 117.965 121.770 -3.805 RESID 60 (C): HA 5.477 5.477 5.635 -0.158 RESID 60 (C): CA 53.980 53.980 58.127 -4.146 RESID 60 (C): CB 40.976 40.976 26.619 14.357 RESID 60 (C): H 8.703 8.703 8.656 0.047 RESID 61 (V): N 119.418 119.418 120.363 -0.945 RESID 61 (V): HA 4.625 4.625 4.582 0.043 RESID 61 (V): CA 58.996 58.996 59.131 -0.135 RESID 61 (V): CB 36.362 36.362 35.029 1.333 RESID 61 (V): H 9.671 9.671 8.814 0.857 RESID 62 (A): N 125.768 125.768 123.958 1.810 RESID 62 (A): HA 4.356 4.356 4.468 -0.112 RESID 62 (A): CA 52.418 52.418 51.422 0.996 RESID 62 (A): CB 18.618 18.618 20.379 -1.761 RESID 62 (A): H 8.552 8.552 8.321 0.231 RESID 63 (L): N 123.359 123.359 123.495 -0.136 RESID 63 (L): HA 3.782 3.782 3.779 0.003 RESID 63 (L): CA 58.182 58.182 58.075 0.106 RESID 63 (L): CB 42.411 42.411 40.739 1.672 RESID 63 (L): H 7.979 7.979 8.963 -0.984 RESID 64 (E): N 113.695 113.695 114.692 -0.997 RESID 64 (E): HA 4.025 4.025 3.974 0.051 RESID 64 (E): CA 58.502 58.502 58.492 0.010 RESID 64 (E): CB 28.267 28.267 28.490 -0.223 RESID 64 (E): H 8.950 8.950 8.665 0.285 RESID 65 (R): N 118.469 118.469 117.219 1.250 RESID 65 (R): HA 4.245 4.245 4.434 -0.189 RESID 65 (R): CA 54.554 54.554 55.678 -1.124 RESID 65 (R): CB 29.158 29.158 30.821 -1.663 RESID 65 (R): H 8.153 8.153 7.815 0.338 RESID 66 (C): N 119.490 119.490 120.885 -1.395 RESID 66 (C): HA 4.224 4.224 4.205 0.019 RESID 66 (C): CA 55.125 55.125 59.139 -4.014 RESID 66 (C): CB 37.198 37.198 26.493 10.705 RESID 66 (C): H 7.601 7.601 7.715 -0.114 RESID 67 (P): HA 4.437 4.437 4.189 0.248 RESID 67 (P): CA 62.458 62.458 62.122 0.336 RESID 67 (P): CB 33.668 33.668 32.302 1.366 RESID 68 (C): N 112.961 112.961 115.520 -2.559 RESID 68 (C): HA 4.328 4.328 4.683 -0.355 RESID 68 (C): CA 56.386 56.386 56.135 0.251 RESID 68 (C): CB 42.435 42.435 29.849 12.586 RESID 68 (C): H 8.424 8.424 8.063 0.361 RESID 69 (F): N 118.787 118.787 117.934 0.853 RESID 69 (F): HA 5.831 5.831 6.024 -0.193 RESID 69 (F): CA 57.124 57.124 57.444 -0.320 RESID 69 (F): CB 42.551 42.551 42.867 -0.316 RESID 69 (F): H 8.799 8.799 8.862 -0.063 RESID 70 (H): N 123.887 123.887 123.381 0.506 RESID 70 (H): HA 4.968 4.968 4.863 0.105 RESID 70 (H): CA 57.755 57.755 55.662 2.093 RESID 70 (H): CB 33.828 33.828 32.078 1.750 RESID 70 (H): H 9.441 9.441 9.863 -0.422 RESID 71 (Q): HA 3.733 3.733 3.827 -0.094 RESID 71 (Q): CA 56.512 56.512 56.205 0.307 RESID 71 (Q): CB 26.732 26.732 27.476 -0.744 RESID 72 (G): N 104.219 104.219 101.472 2.747 RESID 72 (G): CA 45.486 45.486 45.474 0.012 RESID 72 (G): H 8.665 8.665 8.592 0.073 RESID 73 (K): N 122.208 122.208 122.034 0.174 RESID 73 (K): HA 4.670 4.670 4.590 0.080 RESID 73 (K): CA 54.931 54.931 54.776 0.154 RESID 73 (K): CB 35.124 35.124 34.317 0.807 RESID 73 (K): H 7.951 7.951 7.762 0.189 RESID 74 (E): N 122.599 122.599 123.348 -0.749 RESID 74 (E): HA 4.322 4.322 4.885 -0.563 RESID 74 (E): CA 55.614 55.614 55.582 0.032 RESID 74 (E): CB 31.797 31.797 31.021 0.776 RESID 74 (E): H 8.216 8.216 8.628 -0.412 RESID 75 (Y): N 124.173 124.173 125.307 -1.134 RESID 75 (Y): HA 4.431 4.431 4.733 -0.302 RESID 75 (Y): CA 57.231 57.231 56.750 0.481 RESID 75 (Y): CB 41.874 41.874 41.921 -0.047 RESID 75 (Y): H 8.937 8.937 9.098 -0.161 RESID 76 (A): N 124.606 124.606 121.100 3.506 RESID 76 (A): HA 4.357 4.357 4.617 -0.260 RESID 76 (A): CA 49.933 49.933 48.932 1.001 RESID 76 (A): CB 17.807 17.807 19.875 -2.068 RESID 76 (A): H 8.676 8.676 8.575 0.101 RESID 77 (P): HA 3.854 3.854 3.840 0.014 RESID 77 (P): CA 63.884 63.884 63.762 0.122 RESID 77 (P): CB 31.167 31.167 31.084 0.083 RESID 78 (G): N 113.317 113.317 112.946 0.371 RESID 78 (G): CA 44.966 44.966 44.861 0.105 RESID 78 (G): H 9.487 9.487 8.525 0.962 RESID 79 (E): N 120.804 120.804 121.716 -0.912 RESID 79 (E): HA 4.486 4.486 4.500 -0.014 RESID 79 (E): CA 57.610 57.610 56.162 1.448 RESID 79 (E): CB 31.261 31.261 31.630 -0.369 RESID 79 (E): H 8.254 8.254 7.748 0.506 RESID 80 (T): N 110.916 110.916 116.105 -5.189 RESID 80 (T): HA 5.752 5.752 5.628 0.124 RESID 80 (T): CA 59.984 59.984 59.347 0.637 RESID 80 (T): CB 72.217 72.217 70.873 1.344 RESID 80 (T): H 8.132 8.132 8.308 -0.176 RESID 81 (V): N 117.320 117.320 117.952 -0.632 RESID 81 (V): HA 4.204 4.204 4.513 -0.309 RESID 81 (V): CA 59.688 59.688 59.801 -0.113 RESID 81 (V): CB 35.482 35.482 35.161 0.321 RESID 81 (V): H 8.459 8.459 9.018 -0.559 RESID 82 (K): N 123.511 123.511 124.325 -0.814 RESID 82 (K): HA 4.811 4.811 4.488 0.323 RESID 82 (K): CA 54.855 54.855 55.827 -0.972 RESID 82 (K): CB 33.297 33.297 33.047 0.250 RESID 82 (K): H 8.017 8.017 8.381 -0.364 RESID 83 (I): N 125.653 125.653 126.801 -1.148 RESID 83 (I): HA 3.995 3.995 4.307 -0.312 RESID 83 (I): CA 60.858 60.858 60.276 0.582 RESID 83 (I): CB 38.347 38.347 39.744 -1.397 RESID 83 (I): H 8.039 8.039 9.156 -1.117 RESID 84 (G): CA 47.357 47.357 45.483 1.874 RESID 85 (C): N 122.743 122.743 118.668 4.075 RESID 85 (C): HA 4.929 4.929 3.864 1.065 RESID 85 (C): CA 58.558 58.558 60.455 -1.897 RESID 85 (C): CB 37.971 37.971 26.796 11.175 RESID 85 (C): H 8.522 8.522 8.608 -0.086 RESID 86 (N): N 121.768 121.768 120.867 0.901 RESID 86 (N): HA 4.923 4.923 5.225 -0.302 RESID 86 (N): CA 53.858 53.858 53.042 0.816 RESID 86 (N): CB 41.629 41.629 39.710 1.919 RESID 86 (N): H 8.165 8.165 8.197 -0.032 RESID 87 (T): N 115.576 115.576 121.687 -6.111 RESID 87 (T): HA 4.613 4.613 5.122 -0.509 RESID 87 (T): CA 62.341 62.341 61.129 1.212 RESID 87 (T): CB 70.460 70.460 70.535 -0.075 RESID 87 (T): H 8.250 8.250 8.390 -0.140 RESID 88 (C): N 124.212 124.212 124.760 -0.548 RESID 88 (C): HA 5.544 5.544 5.423 0.121 RESID 88 (C): CA 54.867 54.867 57.725 -2.858 RESID 88 (C): CB 50.459 50.459 31.794 18.665 RESID 88 (C): H 9.054 9.054 9.053 0.001 RESID 89 (V): N 122.162 122.162 122.104 0.058 RESID 89 (V): HA 5.046 5.046 5.290 -0.244 RESID 89 (V): CA 59.590 59.590 60.063 -0.473 RESID 89 (V): CB 35.195 35.195 36.609 -1.414 RESID 89 (V): H 8.888 8.888 8.283 0.605 RESID 90 (C): N 128.312 128.312 127.864 0.448 RESID 90 (C): HA 4.170 4.170 4.078 0.092 RESID 90 (C): CA 54.727 54.727 58.521 -3.794 RESID 90 (C): CB 36.915 36.915 24.128 12.787 RESID 90 (C): H 8.382 8.382 8.449 -0.067 RESID 91 (R): N 132.067 132.067 125.987 6.080 RESID 91 (R): HA 4.309 4.309 4.500 -0.191 RESID 91 (R): CA 56.304 56.304 54.779 1.524 RESID 91 (R): CB 32.883 32.883 33.343 -0.460 RESID 91 (R): H 9.051 9.051 9.014 0.037 RESID 92 (D): N 128.437 128.437 125.611 2.826 RESID 92 (D): HA 4.204 4.204 4.319 -0.115 RESID 92 (D): CA 55.745 55.745 54.847 0.898 RESID 92 (D): CB 39.142 39.142 40.023 -0.881 RESID 92 (D): H 9.328 9.328 8.831 0.497 RESID 93 (R): N 108.225 108.225 110.835 -2.610 RESID 93 (R): HA 3.274 3.274 3.671 -0.398 RESID 93 (R): CA 58.401 58.401 57.925 0.476 RESID 93 (R): CB 28.561 28.561 28.175 0.386 RESID 93 (R): H 8.607 8.607 8.494 0.113 RESID 94 (K): N 121.587 121.587 117.296 4.291 RESID 94 (K): HA 4.524 4.524 4.526 -0.002 RESID 94 (K): CA 53.875 53.875 54.401 -0.526 RESID 94 (K): CB 36.106 36.106 36.217 -0.111 RESID 94 (K): H 7.712 7.712 7.013 0.699 RESID 95 (W): N 120.035 120.035 121.405 -1.370 RESID 95 (W): HA 4.812 4.812 5.013 -0.201 RESID 95 (W): CA 55.886 55.886 57.042 -1.156 RESID 95 (W): CB 30.257 30.257 30.466 -0.209 RESID 95 (W): H 8.366 8.366 8.595 -0.229 RESID 96 (N): N 125.356 125.356 123.099 2.257 RESID 96 (N): HA 5.068 5.068 4.996 0.072 RESID 96 (N): CA 52.832 52.832 52.282 0.550 RESID 96 (N): CB 39.532 39.532 40.303 -0.770 RESID 96 (N): H 9.268 9.268 9.152 0.116 RESID 97 (C): HA 5.712 5.712 5.152 0.560 RESID 97 (C): CA 55.808 55.808 58.485 -2.677 RESID 97 (C): CB 47.903 47.903 28.262 19.641 RESID 98 (T): N 112.700 112.700 120.561 -7.861 RESID 98 (T): HA 4.183 4.183 3.998 0.185 RESID 98 (T): CA 62.852 62.852 65.820 -2.968 RESID 98 (T): CB 70.176 70.176 68.471 1.705 RESID 98 (T): H 8.221 8.221 8.878 -0.657 RESID 99 (D): N 120.286 120.286 116.913 3.373 RESID 99 (D): HA 4.649 4.649 4.461 0.188 RESID 99 (D): CA 52.707 52.707 55.360 -2.653 RESID 99 (D): CB 40.809 40.809 39.609 1.200 RESID 99 (D): H 8.038 8.038 8.496 -0.458 RESID 100 (H): N 120.257 120.257 115.243 5.014 RESID 100 (H): HA 4.655 4.655 4.479 0.176 RESID 100 (H): CA 55.554 55.554 54.742 0.812 RESID 100 (H): CB 30.875 30.875 30.700 0.175 RESID 100 (H): H 8.654 8.654 7.839 0.815 RESID 101 (V): N 123.478 123.478 121.549 1.929 RESID 101 (V): HA 3.982 3.982 3.949 0.033 RESID 101 (V): CA 62.929 62.929 63.220 -0.291 RESID 101 (V): CB 31.843 31.843 32.187 -0.344 RESID 101 (V): H 8.687 8.687 8.582 0.105 RESID 102 (C): N 125.981 125.981 123.194 2.787 RESID 102 (C): HA 4.844 4.844 4.721 0.123 RESID 102 (C): CA 52.964 52.964 57.292 -4.328 RESID 102 (C): CB 37.591 37.591 28.562 9.029 RESID 102 (C): H 8.700 8.700 8.633 0.067 N HA C CA CB H RESID 3 (M): ----- -0.261 ----- 0.461 -0.236 ----- RESID 6 (C): 4.640 ----- ----- ----- ----- -0.573 RESID 8 (P): ----- -0.056 ----- 0.668 -0.748 ----- RESID 9 (P): ----- 0.015 ----- 1.496 0.921 ----- RESID 10 (M): 1.923 -0.310 ----- 2.150 0.241 0.216 RESID 11 (V): -5.459 0.019 ----- -1.193 3.820 1.203 RESID 12 (K): -2.070 -0.452 ----- 1.279 0.003 -0.109 RESID 13 (L): 10.955 -0.340 ----- -0.278 -0.534 0.419 RESID 14 (V): 9.245 -0.316 ----- 1.016 -2.566 0.650 RESID 15 (C): 7.789 -0.596 ----- -0.664 14.473 0.247 RESID 16 (P): ----- 0.159 ----- -0.492 -0.079 ----- RESID 17 (A): 1.570 0.042 ----- -0.889 0.422 0.057 RESID 18 (D): -2.595 -0.208 ----- 0.318 0.689 -0.102 RESID 19 (N): 0.723 0.329 ----- -0.569 0.999 -0.071 RESID 20 (L): ----- -0.340 ----- 1.042 -0.162 ----- RESID 21 (R): -1.895 -0.157 ----- -0.249 -0.484 -0.101 RESID 22 (A): 1.735 -0.757 ----- 0.597 -0.618 -0.527 RESID 23 (E): -0.443 -0.107 ----- 1.306 ----- -0.186 RESID 25 (L): ----- 0.224 ----- -1.625 1.068 ----- RESID 26 (E): 3.707 ----- ----- ----- ----- 0.054 RESID 28 (T): ----- ----- ----- ----- -1.392 ----- RESID 29 (K): 5.747 0.232 ----- -1.184 0.884 0.314 RESID 30 (T): 3.497 0.117 ----- -0.786 0.231 -0.141 RESID 31 (C): -5.609 0.084 ----- -3.482 10.631 -0.765 RESID 32 (Q): 0.552 -0.109 ----- 1.211 -0.155 0.044 RESID 33 (N): 0.706 0.035 ----- -1.580 0.642 0.109 RESID 34 (Y): -2.836 -0.208 ----- 1.786 0.369 -1.201 RESID 35 (D): -2.421 -0.064 ----- 0.697 0.247 -0.532 RESID 36 (L): 0.965 -0.262 ----- 1.018 -2.044 0.541 RESID 37 (E): 2.363 -0.209 ----- 0.508 0.346 0.195 RESID 39 (M): ----- 0.173 ----- -1.743 -1.546 ----- RESID 40 (S): -0.336 -0.039 ----- -1.118 1.756 -0.245 RESID 41 (M): ----- 0.342 ----- -1.707 ----- ----- RESID 42 (G): 4.845 ----- ----- 0.474 ----- -0.467 RESID 43 (C): 7.892 0.327 ----- ----- 12.872 0.125 RESID 44 (V): ----- -0.216 ----- 2.191 -0.009 ----- RESID 45 (S): 8.084 -0.316 ----- 0.323 0.526 0.125 RESID 46 (G): -4.270 ----- ----- 0.480 ----- 0.665 RESID 47 (C): 3.299 -0.543 ----- -1.444 11.790 0.025 RESID 48 (L): 5.235 -0.078 ----- 0.323 -1.232 0.642 RESID 49 (C): 0.737 -0.388 ----- -3.377 9.599 0.605 RESID 52 (G): ----- ----- ----- 0.298 ----- ----- RESID 53 (M): 0.483 -0.098 ----- -0.284 -0.216 0.527 RESID 54 (V): -0.149 -0.242 ----- -0.638 -0.168 0.546 RESID 55 (R): -1.977 0.486 ----- -0.641 0.730 -0.267 RESID 56 (H): -0.232 -0.028 ----- 1.604 1.105 -0.326 RESID 57 (E): -3.155 -0.279 ----- 0.238 -1.260 -0.279 RESID 58 (N): 4.986 0.053 ----- -0.373 0.767 0.129 RESID 59 (R): -0.158 0.096 ----- -0.439 -0.420 -0.209 RESID 60 (C): -3.805 -0.158 ----- -4.146 14.357 0.047 RESID 61 (V): -0.945 0.043 ----- -0.135 1.333 0.857 RESID 62 (A): 1.810 -0.112 ----- 0.996 -1.761 0.231 RESID 63 (L): -0.136 0.003 ----- 0.106 1.672 -0.984 RESID 64 (E): -0.997 0.051 ----- 0.010 -0.223 0.285 RESID 65 (R): 1.250 -0.189 ----- -1.124 -1.663 0.338 RESID 66 (C): -1.395 0.019 ----- -4.014 10.705 -0.114 RESID 67 (P): ----- 0.248 ----- 0.336 1.366 ----- RESID 68 (C): -2.559 -0.355 ----- 0.251 12.586 0.361 RESID 69 (F): 0.853 -0.193 ----- -0.320 -0.316 -0.063 RESID 70 (H): 0.506 0.105 ----- 2.093 1.750 -0.422 RESID 71 (Q): ----- -0.094 ----- 0.307 -0.744 ----- RESID 72 (G): 2.747 ----- ----- 0.012 ----- 0.073 RESID 73 (K): 0.174 0.080 ----- 0.154 0.807 0.189 RESID 74 (E): -0.749 -0.563 ----- 0.032 0.776 -0.412 RESID 75 (Y): -1.134 -0.302 ----- 0.481 -0.047 -0.161 RESID 76 (A): 3.506 -0.260 ----- 1.001 -2.068 0.101 RESID 77 (P): ----- 0.014 ----- 0.122 0.083 ----- RESID 78 (G): 0.371 ----- ----- 0.105 ----- 0.962 RESID 79 (E): -0.912 -0.014 ----- 1.448 -0.369 0.506 RESID 80 (T): -5.189 0.124 ----- 0.637 1.344 -0.176 RESID 81 (V): -0.632 -0.309 ----- -0.113 0.321 -0.559 RESID 82 (K): -0.814 0.323 ----- -0.972 0.250 -0.364 RESID 83 (I): -1.148 -0.312 ----- 0.582 -1.397 -1.117 RESID 84 (G): ----- ----- ----- 1.874 ----- ----- RESID 85 (C): 4.075 1.065 ----- -1.897 11.175 -0.086 RESID 86 (N): 0.901 -0.302 ----- 0.816 1.919 -0.032 RESID 87 (T): -6.111 -0.509 ----- 1.212 -0.075 -0.140 RESID 88 (C): -0.548 0.121 ----- -2.858 18.665 0.001 RESID 89 (V): 0.058 -0.244 ----- -0.473 -1.414 0.605 RESID 90 (C): 0.448 0.092 ----- -3.794 12.787 -0.067 RESID 91 (R): 6.080 -0.191 ----- 1.524 -0.460 0.037 RESID 92 (D): 2.826 -0.115 ----- 0.898 -0.881 0.497 RESID 93 (R): -2.610 -0.398 ----- 0.476 0.386 0.113 RESID 94 (K): 4.291 -0.002 ----- -0.526 -0.111 0.699 RESID 95 (W): -1.370 -0.201 ----- -1.156 -0.209 -0.229 RESID 96 (N): 2.257 0.072 ----- 0.550 -0.770 0.116 RESID 97 (C): ----- 0.560 ----- -2.677 19.641 ----- RESID 98 (T): -7.861 0.185 ----- -2.968 1.705 -0.657 RESID 99 (D): 3.373 0.188 ----- -2.653 1.200 -0.458 RESID 100 (H): 5.014 0.176 ----- 0.812 0.175 0.815 RESID 101 (V): 1.929 0.033 ----- -0.291 -0.344 0.105 RESID 102 (C): 2.787 0.123 ----- -4.328 9.029 0.067 DATA CS_STAT_INFO N RMS: 3.674 ppm Count: 76 Average Difference: -0.848 +/- 3.599 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 96 Average Difference: 0.034 +/- 0.304 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: 1.491 ppm Count: 89 Average Difference: 0.231 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 5.361 ppm Count: 83 Average Difference: -2.075 +/- 4.974 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 76 Average Difference: -0.030 +/- 0.461 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.314 4.314 4.676 -0.362 RESID 2 (A): CA 52.571 52.571 52.263 0.308 RESID 2 (A): CB 19.315 19.315 19.333 -0.018 RESID 3 (M): HA 4.438 4.438 4.054 0.384 RESID 3 (M): CA 55.752 55.752 55.709 0.043 RESID 3 (M): CB 32.785 32.785 30.743 2.042 RESID 6 (C): N 123.547 123.547 119.230 4.317 RESID 6 (C): H 8.184 8.184 8.075 0.109 RESID 8 (P): HA 4.565 4.565 4.360 0.205 RESID 8 (P): CA 62.078 62.078 62.803 -0.725 RESID 8 (P): CB 30.636 30.636 31.136 -0.500 RESID 9 (P): HA 4.564 4.564 4.280 0.284 RESID 9 (P): CA 64.007 64.007 63.891 0.116 RESID 9 (P): CB 33.632 33.632 31.943 1.689 RESID 10 (M): N 123.176 123.176 121.663 1.513 RESID 10 (M): HA 4.346 4.346 4.601 -0.255 RESID 10 (M): CA 57.932 57.932 56.619 1.313 RESID 10 (M): CB 33.859 33.859 34.621 -0.762 RESID 10 (M): H 8.759 8.759 8.451 0.308 RESID 11 (V): N 116.266 116.266 119.640 -3.374 RESID 11 (V): HA 4.301 4.301 4.284 0.017 RESID 11 (V): CA 59.732 59.732 61.339 -1.607 RESID 11 (V): CB 35.145 35.145 33.500 1.645 RESID 11 (V): H 8.855 8.855 8.008 0.847 RESID 12 (K): N 125.383 125.383 128.268 -2.885 RESID 12 (K): HA 4.371 4.371 4.676 -0.305 RESID 12 (K): CA 56.715 56.715 55.963 0.752 RESID 12 (K): CB 33.170 33.170 32.595 0.575 RESID 12 (K): H 8.448 8.448 8.638 -0.190 RESID 13 (L): N 132.136 132.136 123.797 8.339 RESID 13 (L): HA 4.549 4.549 5.069 -0.520 RESID 13 (L): CA 54.112 54.112 53.797 0.315 RESID 13 (L): CB 43.288 43.288 43.710 -0.422 RESID 13 (L): H 9.145 9.145 8.528 0.617 RESID 14 (V): N 127.590 127.590 116.913 10.677 RESID 14 (V): HA 4.149 4.149 4.442 -0.293 RESID 14 (V): CA 61.132 61.132 59.938 1.194 RESID 14 (V): CB 32.365 32.365 34.757 -2.392 RESID 14 (V): H 8.578 8.578 8.227 0.351 RESID 15 (C): N 129.201 129.201 122.123 7.078 RESID 15 (C): HA 4.291 4.291 4.904 -0.613 RESID 15 (C): CA 56.014 56.014 55.029 0.985 RESID 15 (C): CB 40.082 40.082 26.296 13.786 RESID 15 (C): H 8.643 8.643 8.532 0.111 RESID 16 (P): HA 4.497 4.497 4.313 0.184 RESID 16 (P): CA 62.350 62.350 63.285 -0.935 RESID 16 (P): CB 32.151 32.151 32.406 -0.255 RESID 17 (A): N 124.507 124.507 121.245 3.262 RESID 17 (A): HA 4.120 4.120 4.085 0.035 RESID 17 (A): CA 53.417 53.417 54.157 -0.740 RESID 17 (A): CB 18.882 18.882 18.630 0.252 RESID 17 (A): H 8.553 8.553 8.280 0.273 RESID 18 (D): N 114.322 114.322 116.110 -1.788 RESID 18 (D): HA 4.505 4.505 4.682 -0.177 RESID 18 (D): CA 53.654 53.654 53.868 -0.214 RESID 18 (D): CB 40.387 40.387 41.077 -0.690 RESID 18 (D): H 8.116 8.116 8.239 -0.123 RESID 19 (N): N 115.834 115.834 114.203 1.631 RESID 19 (N): HA 4.656 4.656 4.522 0.134 RESID 19 (N): CA 53.230 53.230 53.611 -0.381 RESID 19 (N): CB 38.076 38.076 36.954 1.122 RESID 19 (N): H 7.669 7.669 8.174 -0.505 RESID 20 (L): HA 4.287 4.287 4.671 -0.384 RESID 20 (L): CA 55.807 55.807 54.864 0.943 RESID 20 (L): CB 41.758 41.758 41.823 -0.065 RESID 21 (R): N 117.867 117.867 120.872 -3.005 RESID 21 (R): HA 4.303 4.303 4.395 -0.092 RESID 21 (R): CA 55.632 55.632 56.200 -0.568 RESID 21 (R): CB 29.732 29.732 30.323 -0.591 RESID 21 (R): H 7.897 7.897 7.689 0.208 RESID 22 (A): N 123.746 123.746 123.524 0.222 RESID 22 (A): HA 4.215 4.215 4.212 0.003 RESID 22 (A): CA 52.261 52.261 52.591 -0.330 RESID 22 (A): CB 20.466 20.466 19.082 1.384 RESID 22 (A): H 7.345 7.345 8.451 -1.106 RESID 23 (E): N 119.157 119.157 114.464 4.693 RESID 23 (E): HA 4.542 4.542 4.006 0.536 RESID 23 (E): CA 56.544 56.544 56.796 -0.252 RESID 23 (E): H 8.061 8.061 8.594 -0.533 RESID 25 (L): HA 4.315 4.315 4.298 0.017 RESID 25 (L): CA 55.313 55.313 54.994 0.319 RESID 25 (L): CB 42.152 42.152 40.164 1.988 RESID 26 (E): N 121.770 121.770 121.804 -0.034 RESID 26 (E): H 8.165 8.165 8.505 -0.340 RESID 28 (T): CB 70.366 70.366 69.541 0.825 RESID 29 (K): N 128.269 128.269 120.163 8.106 RESID 29 (K): HA 5.059 5.059 4.624 0.435 RESID 29 (K): CA 54.874 54.874 56.446 -1.572 RESID 29 (K): CB 34.598 34.598 33.279 1.319 RESID 29 (K): H 8.762 8.762 8.371 0.391 RESID 30 (T): N 116.019 116.019 117.822 -1.803 RESID 30 (T): HA 5.450 5.450 4.653 0.797 RESID 30 (T): CA 58.958 58.958 61.850 -2.892 RESID 30 (T): CB 72.724 72.724 72.401 0.323 RESID 30 (T): H 9.410 9.410 7.908 1.502 RESID 31 (C): N 115.821 115.821 121.181 -5.360 RESID 31 (C): HA 4.376 4.376 4.294 0.082 RESID 31 (C): CA 57.480 57.480 61.351 -3.871 RESID 31 (C): CB 36.316 36.316 26.333 9.983 RESID 31 (C): H 8.587 8.587 9.414 -0.827 RESID 32 (Q): N 115.926 115.926 116.432 -0.506 RESID 32 (Q): HA 4.127 4.127 4.283 -0.156 RESID 32 (Q): CA 58.102 58.102 57.663 0.439 RESID 32 (Q): CB 29.341 29.341 28.736 0.605 RESID 32 (Q): H 8.303 8.303 8.453 -0.150 RESID 33 (N): N 117.107 117.107 116.510 0.597 RESID 33 (N): HA 4.760 4.760 4.921 -0.161 RESID 33 (N): CA 51.927 51.927 52.885 -0.958 RESID 33 (N): CB 39.325 39.325 39.449 -0.124 RESID 33 (N): H 7.925 7.925 7.714 0.211 RESID 34 (Y): N 120.190 120.190 121.573 -1.383 RESID 34 (Y): HA 3.885 3.885 4.207 -0.322 RESID 34 (Y): CA 63.779 63.779 60.968 2.811 RESID 34 (Y): CB 39.078 39.078 38.448 0.630 RESID 34 (Y): H 7.310 7.310 8.583 -1.273 RESID 35 (D): N 113.579 113.579 117.096 -3.517 RESID 35 (D): HA 4.507 4.507 4.386 0.121 RESID 35 (D): CA 54.482 54.482 54.364 0.118 RESID 35 (D): CB 41.078 41.078 41.590 -0.512 RESID 35 (D): H 8.291 8.291 8.496 -0.205 RESID 36 (L): N 120.878 120.878 120.486 0.392 RESID 36 (L): HA 4.406 4.406 4.544 -0.138 RESID 36 (L): CA 53.959 53.959 53.530 0.429 RESID 36 (L): CB 42.569 42.569 44.136 -1.567 RESID 36 (L): H 7.787 7.787 7.529 0.258 RESID 37 (E): N 122.509 122.509 121.815 0.694 RESID 37 (E): HA 4.120 4.120 4.116 0.004 RESID 37 (E): CA 56.295 56.295 57.676 -1.381 RESID 37 (E): CB 30.252 30.252 29.408 0.844 RESID 37 (E): H 8.490 8.490 8.454 0.036 RESID 39 (M): HA 4.588 4.588 4.243 0.345 RESID 39 (M): CA 54.180 54.180 57.521 -3.341 RESID 39 (M): CB 31.754 31.754 32.684 -0.929 RESID 40 (S): N 118.194 118.194 115.056 3.138 RESID 40 (S): HA 4.288 4.288 4.551 -0.263 RESID 40 (S): CA 58.207 58.207 57.313 0.894 RESID 40 (S): CB 63.324 63.324 63.279 0.045 RESID 40 (S): H 8.374 8.374 7.879 0.495 RESID 41 (M): HA 4.677 4.677 4.540 0.137 RESID 41 (M): CA 54.482 54.482 55.053 -0.571 RESID 42 (G): N 111.120 111.120 110.805 0.315 RESID 42 (G): CA 45.423 45.423 44.614 0.809 RESID 42 (G): H 8.035 8.035 8.383 -0.348 RESID 43 (C): N 126.270 126.270 120.454 5.816 RESID 43 (C): HA 4.556 4.556 4.663 -0.107 RESID 43 (C): CB 38.600 38.600 25.688 12.912 RESID 43 (C): H 8.463 8.463 8.403 0.060 RESID 44 (V): HA 4.218 4.218 4.254 -0.036 RESID 44 (V): CA 62.334 62.334 61.321 1.013 RESID 44 (V): CB 34.050 34.050 35.064 -1.014 RESID 45 (S): N 126.084 126.084 122.193 3.891 RESID 45 (S): HA 4.528 4.528 4.636 -0.108 RESID 45 (S): CA 59.211 59.211 58.949 0.262 RESID 45 (S): CB 64.191 64.191 64.188 0.004 RESID 45 (S): H 8.484 8.484 8.544 -0.060 RESID 46 (G): N 107.758 107.758 110.549 -2.791 RESID 46 (G): CA 45.758 45.758 45.294 0.464 RESID 46 (G): H 8.516 8.516 8.253 0.263 RESID 47 (C): N 120.532 120.532 119.999 0.533 RESID 47 (C): HA 5.227 5.227 5.578 -0.351 RESID 47 (C): CA 54.413 54.413 57.331 -2.918 RESID 47 (C): CB 41.276 41.276 26.682 14.594 RESID 47 (C): H 8.554 8.554 8.445 0.109 RESID 48 (L): N 125.794 125.794 123.408 2.386 RESID 48 (L): HA 4.686 4.686 4.806 -0.120 RESID 48 (L): CA 53.774 53.774 52.683 1.091 RESID 48 (L): CB 45.572 45.572 45.363 0.209 RESID 48 (L): H 9.410 9.410 8.033 1.377 RESID 49 (C): N 119.162 119.162 117.720 1.442 RESID 49 (C): HA 4.522 4.522 4.692 -0.170 RESID 49 (C): CA 54.090 54.090 57.573 -3.483 RESID 49 (C): CB 36.633 36.633 27.227 9.406 RESID 49 (C): H 9.188 9.188 8.491 0.697 RESID 52 (G): CA 44.936 44.936 45.477 -0.541 RESID 53 (M): N 118.736 118.736 118.649 0.087 RESID 53 (M): HA 5.043 5.043 5.176 -0.133 RESID 53 (M): CA 54.425 54.425 54.580 -0.155 RESID 53 (M): CB 37.090 37.090 36.444 0.646 RESID 53 (M): H 8.297 8.297 7.199 1.098 RESID 54 (V): N 113.319 113.319 115.413 -2.094 RESID 54 (V): HA 4.576 4.576 4.632 -0.056 RESID 54 (V): CA 58.879 58.879 59.592 -0.713 RESID 54 (V): CB 35.361 35.361 35.435 -0.074 RESID 54 (V): H 9.126 9.126 8.911 0.215 RESID 55 (R): N 122.532 122.532 124.230 -1.698 RESID 55 (R): HA 4.980 4.980 4.599 0.381 RESID 55 (R): CA 55.602 55.602 56.136 -0.534 RESID 55 (R): CB 31.287 31.287 30.546 0.741 RESID 55 (R): H 8.490 8.490 8.565 -0.075 RESID 56 (H): N 126.203 126.203 124.787 1.416 RESID 56 (H): HA 4.858 4.858 4.862 -0.004 RESID 56 (H): CA 56.971 56.971 55.009 1.962 RESID 56 (H): CB 34.758 34.758 33.126 1.632 RESID 56 (H): H 9.100 9.100 9.326 -0.226 RESID 57 (E): N 125.530 125.530 127.110 -1.580 RESID 57 (E): HA 3.563 3.563 3.822 -0.259 RESID 57 (E): CA 57.676 57.676 57.496 0.180 RESID 57 (E): CB 26.921 26.921 27.821 -0.900 RESID 57 (E): H 8.953 8.953 9.371 -0.418 RESID 58 (N): N 114.182 114.182 109.621 4.561 RESID 58 (N): HA 4.407 4.407 4.418 -0.011 RESID 58 (N): CA 53.973 53.973 54.282 -0.309 RESID 58 (N): CB 38.074 38.074 37.761 0.313 RESID 58 (N): H 8.687 8.687 8.481 0.206 RESID 59 (R): N 118.232 118.232 118.570 -0.338 RESID 59 (R): HA 4.750 4.750 4.731 0.019 RESID 59 (R): CA 54.554 54.554 54.598 -0.044 RESID 59 (R): CB 33.324 33.324 33.568 -0.244 RESID 59 (R): H 8.027 8.027 8.140 -0.113 RESID 60 (C): N 117.965 117.965 121.737 -3.772 RESID 60 (C): HA 5.477 5.477 5.520 -0.043 RESID 60 (C): CA 53.980 53.980 58.235 -4.255 RESID 60 (C): CB 40.976 40.976 26.820 14.156 RESID 60 (C): H 8.703 8.703 8.789 -0.086 RESID 61 (V): N 119.418 119.418 119.142 0.276 RESID 61 (V): HA 4.625 4.625 4.607 0.018 RESID 61 (V): CA 58.996 58.996 59.824 -0.828 RESID 61 (V): CB 36.362 36.362 35.386 0.976 RESID 61 (V): H 9.671 9.671 8.829 0.842 RESID 62 (A): N 125.768 125.768 123.419 2.349 RESID 62 (A): HA 4.356 4.356 4.738 -0.382 RESID 62 (A): CA 52.418 52.418 51.567 0.851 RESID 62 (A): CB 18.618 18.618 20.088 -1.470 RESID 62 (A): H 8.552 8.552 8.430 0.122 RESID 63 (L): N 123.359 123.359 122.697 0.662 RESID 63 (L): HA 3.782 3.782 3.886 -0.104 RESID 63 (L): CA 58.182 58.182 58.465 -0.283 RESID 63 (L): CB 42.411 42.411 40.783 1.628 RESID 63 (L): H 7.979 7.979 8.513 -0.534 RESID 64 (E): N 113.695 113.695 114.716 -1.021 RESID 64 (E): HA 4.025 4.025 4.057 -0.032 RESID 64 (E): CA 58.502 58.502 58.490 0.012 RESID 64 (E): CB 28.267 28.267 28.561 -0.294 RESID 64 (E): H 8.950 8.950 8.761 0.189 RESID 65 (R): N 118.469 118.469 117.221 1.248 RESID 65 (R): HA 4.245 4.245 4.456 -0.211 RESID 65 (R): CA 54.554 54.554 55.626 -1.072 RESID 65 (R): CB 29.158 29.158 30.909 -1.751 RESID 65 (R): H 8.153 8.153 7.972 0.181 RESID 66 (C): N 119.490 119.490 121.438 -1.948 RESID 66 (C): HA 4.224 4.224 4.331 -0.107 RESID 66 (C): CA 55.125 55.125 57.592 -2.467 RESID 66 (C): CB 37.198 37.198 27.052 10.146 RESID 66 (C): H 7.601 7.601 7.479 0.122 RESID 67 (P): HA 4.437 4.437 4.244 0.193 RESID 67 (P): CA 62.458 62.458 62.155 0.303 RESID 67 (P): CB 33.668 33.668 32.202 1.466 RESID 68 (C): N 112.961 112.961 114.851 -1.890 RESID 68 (C): HA 4.328 4.328 4.621 -0.293 RESID 68 (C): CA 56.386 56.386 56.149 0.237 RESID 68 (C): CB 42.435 42.435 30.065 12.370 RESID 68 (C): H 8.424 8.424 8.282 0.142 RESID 69 (F): N 118.787 118.787 118.354 0.433 RESID 69 (F): HA 5.831 5.831 6.057 -0.226 RESID 69 (F): CA 57.124 57.124 57.209 -0.085 RESID 69 (F): CB 42.551 42.551 42.372 0.179 RESID 69 (F): H 8.799 8.799 8.876 -0.077 RESID 70 (H): N 123.887 123.887 123.515 0.372 RESID 70 (H): HA 4.968 4.968 4.891 0.077 RESID 70 (H): CA 57.755 57.755 55.617 2.139 RESID 70 (H): CB 33.828 33.828 32.281 1.548 RESID 70 (H): H 9.441 9.441 9.797 -0.356 RESID 71 (Q): HA 3.733 3.733 3.715 0.018 RESID 71 (Q): CA 56.512 56.512 56.099 0.413 RESID 71 (Q): CB 26.732 26.732 27.229 -0.497 RESID 72 (G): N 104.219 104.219 102.281 1.938 RESID 72 (G): CA 45.486 45.486 45.398 0.088 RESID 72 (G): H 8.665 8.665 8.635 0.030 RESID 73 (K): N 122.208 122.208 121.992 0.216 RESID 73 (K): HA 4.670 4.670 4.590 0.080 RESID 73 (K): CA 54.931 54.931 54.731 0.200 RESID 73 (K): CB 35.124 35.124 34.382 0.742 RESID 73 (K): H 7.951 7.951 7.762 0.189 RESID 74 (E): N 122.599 122.599 122.893 -0.294 RESID 74 (E): HA 4.322 4.322 5.138 -0.816 RESID 74 (E): CA 55.614 55.614 55.472 0.142 RESID 74 (E): CB 31.797 31.797 31.288 0.509 RESID 74 (E): H 8.216 8.216 8.576 -0.360 RESID 75 (Y): N 124.173 124.173 125.256 -1.083 RESID 75 (Y): HA 4.431 4.431 4.796 -0.365 RESID 75 (Y): CA 57.231 57.231 56.799 0.432 RESID 75 (Y): CB 41.874 41.874 41.968 -0.094 RESID 75 (Y): H 8.937 8.937 9.359 -0.422 RESID 76 (A): N 124.606 124.606 121.123 3.483 RESID 76 (A): HA 4.357 4.357 4.649 -0.292 RESID 76 (A): CA 49.933 49.933 49.151 0.782 RESID 76 (A): CB 17.807 17.807 19.508 -1.701 RESID 76 (A): H 8.676 8.676 8.576 0.100 RESID 77 (P): HA 3.854 3.854 3.879 -0.025 RESID 77 (P): CA 63.884 63.884 63.694 0.190 RESID 77 (P): CB 31.167 31.167 31.288 -0.121 RESID 78 (G): N 113.317 113.317 112.662 0.655 RESID 78 (G): CA 44.966 44.966 45.128 -0.162 RESID 78 (G): H 9.487 9.487 8.493 0.994 RESID 79 (E): N 120.804 120.804 121.312 -0.508 RESID 79 (E): HA 4.486 4.486 4.499 -0.013 RESID 79 (E): CA 57.610 57.610 55.664 1.946 RESID 79 (E): CB 31.261 31.261 31.014 0.247 RESID 79 (E): H 8.254 8.254 7.590 0.664 RESID 80 (T): N 110.916 110.916 115.838 -4.922 RESID 80 (T): HA 5.752 5.752 5.554 0.198 RESID 80 (T): CA 59.984 59.984 59.304 0.680 RESID 80 (T): CB 72.217 72.217 70.802 1.415 RESID 80 (T): H 8.132 8.132 8.318 -0.186 RESID 81 (V): N 117.320 117.320 118.116 -0.796 RESID 81 (V): HA 4.204 4.204 4.417 -0.213 RESID 81 (V): CA 59.688 59.688 60.068 -0.380 RESID 81 (V): CB 35.482 35.482 35.665 -0.183 RESID 81 (V): H 8.459 8.459 8.985 -0.526 RESID 82 (K): N 123.511 123.511 124.892 -1.381 RESID 82 (K): HA 4.811 4.811 4.799 0.012 RESID 82 (K): CA 54.855 54.855 55.903 -1.048 RESID 82 (K): CB 33.297 33.297 33.151 0.146 RESID 82 (K): H 8.017 8.017 8.353 -0.336 RESID 83 (I): N 125.653 125.653 125.904 -0.251 RESID 83 (I): HA 3.995 3.995 4.291 -0.296 RESID 83 (I): CA 60.858 60.858 60.290 0.568 RESID 83 (I): CB 38.347 38.347 41.535 -3.188 RESID 83 (I): H 8.039 8.039 9.219 -1.180 RESID 84 (G): CA 47.357 47.357 45.705 1.652 RESID 85 (C): N 122.743 122.743 114.172 8.571 RESID 85 (C): HA 4.929 4.929 4.041 0.888 RESID 85 (C): CA 58.558 58.558 58.812 -0.255 RESID 85 (C): CB 37.971 37.971 24.959 13.012 RESID 85 (C): H 8.522 8.522 8.449 0.073 RESID 86 (N): N 121.768 121.768 117.675 4.093 RESID 86 (N): HA 4.923 4.923 5.650 -0.727 RESID 86 (N): CA 53.858 53.858 52.306 1.552 RESID 86 (N): CB 41.629 41.629 42.746 -1.117 RESID 86 (N): H 8.165 8.165 8.176 -0.011 RESID 87 (T): N 115.576 115.576 115.600 -0.024 RESID 87 (T): HA 4.613 4.613 5.373 -0.760 RESID 87 (T): CA 62.341 62.341 60.497 1.844 RESID 87 (T): CB 70.460 70.460 70.542 -0.082 RESID 87 (T): H 8.250 8.250 8.441 -0.191 RESID 88 (C): N 124.212 124.212 123.660 0.552 RESID 88 (C): HA 5.544 5.544 5.462 0.082 RESID 88 (C): CA 54.867 54.867 57.212 -2.345 RESID 88 (C): CB 50.459 50.459 32.104 18.355 RESID 88 (C): H 9.054 9.054 9.101 -0.047 RESID 89 (V): N 122.162 122.162 119.287 2.875 RESID 89 (V): HA 5.046 5.046 5.279 -0.233 RESID 89 (V): CA 59.590 59.590 59.991 -0.401 RESID 89 (V): CB 35.195 35.195 36.352 -1.157 RESID 89 (V): H 8.888 8.888 8.155 0.733 RESID 90 (C): N 128.312 128.312 128.058 0.254 RESID 90 (C): HA 4.170 4.170 3.867 0.303 RESID 90 (C): CA 54.727 54.727 58.904 -4.177 RESID 90 (C): CB 36.915 36.915 23.870 13.045 RESID 90 (C): H 8.382 8.382 8.382 -0.000 RESID 91 (R): N 132.067 132.067 125.634 6.433 RESID 91 (R): HA 4.309 4.309 4.511 -0.202 RESID 91 (R): CA 56.304 56.304 55.519 0.785 RESID 91 (R): CB 32.883 32.883 33.572 -0.689 RESID 91 (R): H 9.051 9.051 9.052 -0.001 RESID 92 (D): N 128.437 128.437 127.453 0.984 RESID 92 (D): HA 4.204 4.204 4.337 -0.133 RESID 92 (D): CA 55.745 55.745 55.299 0.446 RESID 92 (D): CB 39.142 39.142 39.227 -0.085 RESID 92 (D): H 9.328 9.328 9.046 0.282 RESID 93 (R): N 108.225 108.225 110.334 -2.109 RESID 93 (R): HA 3.274 3.274 3.661 -0.387 RESID 93 (R): CA 58.401 58.401 57.977 0.424 RESID 93 (R): CB 28.561 28.561 29.237 -0.676 RESID 93 (R): H 8.607 8.607 8.539 0.068 RESID 94 (K): N 121.587 121.587 117.276 4.311 RESID 94 (K): HA 4.524 4.524 4.527 -0.003 RESID 94 (K): CA 53.875 53.875 54.502 -0.627 RESID 94 (K): CB 36.106 36.106 36.192 -0.086 RESID 94 (K): H 7.712 7.712 7.338 0.374 RESID 95 (W): N 120.035 120.035 121.223 -1.188 RESID 95 (W): HA 4.812 4.812 4.920 -0.108 RESID 95 (W): CA 55.886 55.886 57.106 -1.220 RESID 95 (W): CB 30.257 30.257 30.448 -0.192 RESID 95 (W): H 8.366 8.366 8.576 -0.210 RESID 96 (N): N 125.356 125.356 123.559 1.797 RESID 96 (N): HA 5.068 5.068 4.990 0.078 RESID 96 (N): CA 52.832 52.832 52.161 0.671 RESID 96 (N): CB 39.532 39.532 39.601 -0.069 RESID 96 (N): H 9.268 9.268 8.840 0.428 RESID 97 (C): HA 5.712 5.712 4.909 0.803 RESID 97 (C): CA 55.808 55.808 58.995 -3.187 RESID 97 (C): CB 47.903 47.903 27.343 20.561 RESID 98 (T): N 112.700 112.700 118.854 -6.154 RESID 98 (T): HA 4.183 4.183 3.994 0.190 RESID 98 (T): CA 62.852 62.852 65.665 -2.813 RESID 98 (T): CB 70.176 70.176 68.721 1.456 RESID 98 (T): H 8.221 8.221 8.895 -0.674 RESID 99 (D): N 120.286 120.286 115.855 4.431 RESID 99 (D): HA 4.649 4.649 4.360 0.289 RESID 99 (D): CA 52.707 52.707 55.520 -2.813 RESID 99 (D): CB 40.809 40.809 39.498 1.311 RESID 99 (D): H 8.038 8.038 8.724 -0.686 RESID 100 (H): N 120.257 120.257 112.659 7.598 RESID 100 (H): HA 4.655 4.655 4.578 0.077 RESID 100 (H): CA 55.554 55.554 55.061 0.493 RESID 100 (H): CB 30.875 30.875 30.363 0.512 RESID 100 (H): H 8.654 8.654 7.891 0.763 RESID 101 (V): N 123.478 123.478 119.137 4.341 RESID 101 (V): HA 3.982 3.982 3.847 0.135 RESID 101 (V): CA 62.929 62.929 62.977 -0.049 RESID 101 (V): CB 31.843 31.843 32.038 -0.195 RESID 101 (V): H 8.687 8.687 8.276 0.411 RESID 102 (C): N 125.981 125.981 128.112 -2.131 RESID 102 (C): HA 4.844 4.844 4.372 0.472 RESID 102 (C): CA 52.964 52.964 57.417 -4.454 RESID 102 (C): CB 37.591 37.591 25.159 12.432 RESID 102 (C): H 8.700 8.700 8.599 0.101 N HA C CA CB H RESID 3 (M): ----- 0.384 ----- 0.043 2.042 ----- RESID 6 (C): 4.317 ----- ----- ----- ----- 0.109 RESID 8 (P): ----- 0.205 ----- -0.725 -0.500 ----- RESID 9 (P): ----- 0.284 ----- 0.116 1.689 ----- RESID 10 (M): 1.513 -0.255 ----- 1.313 -0.762 0.308 RESID 11 (V): -3.374 0.017 ----- -1.607 1.645 0.847 RESID 12 (K): -2.885 -0.305 ----- 0.752 0.575 -0.190 RESID 13 (L): 8.339 -0.520 ----- 0.315 -0.422 0.617 RESID 14 (V): 10.677 -0.293 ----- 1.194 -2.392 0.351 RESID 15 (C): 7.078 -0.613 ----- 0.985 13.786 0.111 RESID 16 (P): ----- 0.184 ----- -0.935 -0.255 ----- RESID 17 (A): 3.262 0.035 ----- -0.740 0.252 0.273 RESID 18 (D): -1.788 -0.177 ----- -0.214 -0.690 -0.123 RESID 19 (N): 1.631 0.134 ----- -0.381 1.122 -0.505 RESID 20 (L): ----- -0.384 ----- 0.943 -0.065 ----- RESID 21 (R): -3.005 -0.092 ----- -0.568 -0.591 0.208 RESID 22 (A): 0.222 0.003 ----- -0.330 1.384 -1.106 RESID 23 (E): 4.693 0.536 ----- -0.252 ----- -0.533 RESID 25 (L): ----- 0.017 ----- 0.319 1.988 ----- RESID 26 (E): -0.034 ----- ----- ----- ----- -0.340 RESID 28 (T): ----- ----- ----- ----- 0.825 ----- RESID 29 (K): 8.106 0.435 ----- -1.572 1.319 0.391 RESID 30 (T): -1.803 0.797 ----- -2.892 0.323 1.502 RESID 31 (C): -5.360 0.082 ----- -3.871 9.983 -0.827 RESID 32 (Q): -0.506 -0.156 ----- 0.439 0.605 -0.150 RESID 33 (N): 0.597 -0.161 ----- -0.958 -0.124 0.211 RESID 34 (Y): -1.383 -0.322 ----- 2.811 0.630 -1.273 RESID 35 (D): -3.517 0.121 ----- 0.118 -0.512 -0.205 RESID 36 (L): 0.392 -0.138 ----- 0.429 -1.567 0.258 RESID 37 (E): 0.694 0.004 ----- -1.381 0.844 0.036 RESID 39 (M): ----- 0.345 ----- -3.341 -0.929 ----- RESID 40 (S): 3.138 -0.263 ----- 0.894 0.045 0.495 RESID 41 (M): ----- 0.137 ----- -0.571 ----- ----- RESID 42 (G): 0.315 ----- ----- 0.809 ----- -0.348 RESID 43 (C): 5.816 -0.107 ----- ----- 12.912 0.060 RESID 44 (V): ----- -0.036 ----- 1.013 -1.014 ----- RESID 45 (S): 3.891 -0.108 ----- 0.262 0.004 -0.060 RESID 46 (G): -2.791 ----- ----- 0.464 ----- 0.263 RESID 47 (C): 0.533 -0.351 ----- -2.918 14.594 0.109 RESID 48 (L): 2.386 -0.120 ----- 1.091 0.209 1.377 RESID 49 (C): 1.442 -0.170 ----- -3.483 9.406 0.697 RESID 52 (G): ----- ----- ----- -0.541 ----- ----- RESID 53 (M): 0.087 -0.133 ----- -0.155 0.646 1.098 RESID 54 (V): -2.094 -0.056 ----- -0.713 -0.074 0.215 RESID 55 (R): -1.698 0.381 ----- -0.534 0.741 -0.075 RESID 56 (H): 1.416 -0.004 ----- 1.962 1.632 -0.226 RESID 57 (E): -1.580 -0.259 ----- 0.180 -0.900 -0.418 RESID 58 (N): 4.561 -0.011 ----- -0.309 0.313 0.206 RESID 59 (R): -0.338 0.019 ----- -0.044 -0.244 -0.113 RESID 60 (C): -3.772 -0.043 ----- -4.255 14.156 -0.086 RESID 61 (V): 0.276 0.018 ----- -0.828 0.976 0.842 RESID 62 (A): 2.349 -0.382 ----- 0.851 -1.470 0.122 RESID 63 (L): 0.662 -0.104 ----- -0.283 1.628 -0.534 RESID 64 (E): -1.021 -0.032 ----- 0.012 -0.294 0.189 RESID 65 (R): 1.248 -0.211 ----- -1.072 -1.751 0.181 RESID 66 (C): -1.948 -0.107 ----- -2.467 10.146 0.122 RESID 67 (P): ----- 0.193 ----- 0.303 1.466 ----- RESID 68 (C): -1.890 -0.293 ----- 0.237 12.370 0.142 RESID 69 (F): 0.433 -0.226 ----- -0.085 0.179 -0.077 RESID 70 (H): 0.372 0.077 ----- 2.139 1.548 -0.356 RESID 71 (Q): ----- 0.018 ----- 0.413 -0.497 ----- RESID 72 (G): 1.938 ----- ----- 0.088 ----- 0.030 RESID 73 (K): 0.216 0.080 ----- 0.200 0.742 0.189 RESID 74 (E): -0.294 -0.816 ----- 0.142 0.509 -0.360 RESID 75 (Y): -1.083 -0.365 ----- 0.432 -0.094 -0.422 RESID 76 (A): 3.483 -0.292 ----- 0.782 -1.701 0.100 RESID 77 (P): ----- -0.025 ----- 0.190 -0.121 ----- RESID 78 (G): 0.655 ----- ----- -0.162 ----- 0.994 RESID 79 (E): -0.508 -0.013 ----- 1.946 0.247 0.664 RESID 80 (T): -4.922 0.198 ----- 0.680 1.415 -0.186 RESID 81 (V): -0.796 -0.213 ----- -0.380 -0.183 -0.526 RESID 82 (K): -1.381 0.012 ----- -1.048 0.146 -0.336 RESID 83 (I): -0.251 -0.296 ----- 0.568 -3.188 -1.180 RESID 84 (G): ----- ----- ----- 1.652 ----- ----- RESID 85 (C): 8.571 0.888 ----- -0.255 13.012 0.073 RESID 86 (N): 4.093 -0.727 ----- 1.552 -1.117 -0.011 RESID 87 (T): -0.024 -0.760 ----- 1.844 -0.082 -0.191 RESID 88 (C): 0.552 0.082 ----- -2.345 18.355 -0.047 RESID 89 (V): 2.875 -0.233 ----- -0.401 -1.157 0.733 RESID 90 (C): 0.254 0.303 ----- -4.177 13.045 -0.000 RESID 91 (R): 6.433 -0.202 ----- 0.785 -0.689 -0.001 RESID 92 (D): 0.984 -0.133 ----- 0.446 -0.085 0.282 RESID 93 (R): -2.109 -0.387 ----- 0.424 -0.676 0.068 RESID 94 (K): 4.311 -0.003 ----- -0.627 -0.086 0.374 RESID 95 (W): -1.188 -0.108 ----- -1.220 -0.192 -0.210 RESID 96 (N): 1.797 0.078 ----- 0.671 -0.069 0.428 RESID 97 (C): ----- 0.803 ----- -3.187 20.561 ----- RESID 98 (T): -6.154 0.190 ----- -2.813 1.456 -0.674 RESID 99 (D): 4.431 0.289 ----- -2.813 1.311 -0.686 RESID 100 (H): 7.598 0.077 ----- 0.493 0.512 0.763 RESID 101 (V): 4.341 0.135 ----- -0.049 -0.195 0.411 RESID 102 (C): -2.131 0.472 ----- -4.454 12.432 0.101 DATA CS_STAT_INFO N RMS: 3.489 ppm Count: 76 Average Difference: -0.939 +/- 3.383 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 96 Average Difference: 0.005 +/- 0.333 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: 1.532 ppm Count: 89 Average Difference: 0.318 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 5.536 ppm Count: 83 Average Difference: -2.181 +/- 5.119 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 76 Average Difference: -0.055 +/- 0.516 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.314 4.314 4.274 0.040 RESID 2 (A): CA 52.571 52.571 53.549 -0.978 RESID 2 (A): CB 19.315 19.315 19.312 0.003 RESID 3 (M): HA 4.438 4.438 4.502 -0.064 RESID 3 (M): CA 55.752 55.752 54.998 0.754 RESID 3 (M): CB 32.785 32.785 33.262 -0.477 RESID 6 (C): N 123.547 123.547 120.201 3.346 RESID 6 (C): H 8.184 8.184 7.899 0.285 RESID 8 (P): HA 4.565 4.565 4.349 0.216 RESID 8 (P): CA 62.078 62.078 62.809 -0.731 RESID 8 (P): CB 30.636 30.636 31.258 -0.622 RESID 9 (P): HA 4.564 4.564 4.501 0.063 RESID 9 (P): CA 64.007 64.007 62.891 1.116 RESID 9 (P): CB 33.632 33.632 32.686 0.946 RESID 10 (M): N 123.176 123.176 120.783 2.393 RESID 10 (M): HA 4.346 4.346 4.653 -0.307 RESID 10 (M): CA 57.932 57.932 56.163 1.769 RESID 10 (M): CB 33.859 33.859 34.726 -0.867 RESID 10 (M): H 8.759 8.759 8.606 0.153 RESID 11 (V): N 116.266 116.266 120.787 -4.521 RESID 11 (V): HA 4.301 4.301 4.368 -0.067 RESID 11 (V): CA 59.732 59.732 60.467 -0.735 RESID 11 (V): CB 35.145 35.145 32.822 2.323 RESID 11 (V): H 8.855 8.855 7.864 0.991 RESID 12 (K): N 125.383 125.383 127.114 -1.731 RESID 12 (K): HA 4.371 4.371 4.992 -0.621 RESID 12 (K): CA 56.715 56.715 55.558 1.157 RESID 12 (K): CB 33.170 33.170 33.198 -0.028 RESID 12 (K): H 8.448 8.448 8.410 0.038 RESID 13 (L): N 132.136 132.136 121.423 10.713 RESID 13 (L): HA 4.549 4.549 4.846 -0.297 RESID 13 (L): CA 54.112 54.112 54.545 -0.433 RESID 13 (L): CB 43.288 43.288 44.100 -0.812 RESID 13 (L): H 9.145 9.145 8.680 0.465 RESID 14 (V): N 127.590 127.590 119.539 8.051 RESID 14 (V): HA 4.149 4.149 4.473 -0.324 RESID 14 (V): CA 61.132 61.132 60.392 0.740 RESID 14 (V): CB 32.365 32.365 32.623 -0.258 RESID 14 (V): H 8.578 8.578 7.954 0.624 RESID 15 (C): N 129.201 129.201 127.330 1.871 RESID 15 (C): HA 4.291 4.291 4.342 -0.051 RESID 15 (C): CA 56.014 56.014 58.723 -2.709 RESID 15 (C): CB 40.082 40.082 26.400 13.682 RESID 15 (C): H 8.643 8.643 8.796 -0.153 RESID 16 (P): HA 4.497 4.497 4.290 0.207 RESID 16 (P): CA 62.350 62.350 63.304 -0.955 RESID 16 (P): CB 32.151 32.151 32.229 -0.078 RESID 17 (A): N 124.507 124.507 121.743 2.764 RESID 17 (A): HA 4.120 4.120 4.073 0.047 RESID 17 (A): CA 53.417 53.417 54.261 -0.844 RESID 17 (A): CB 18.882 18.882 18.690 0.192 RESID 17 (A): H 8.553 8.553 8.331 0.222 RESID 18 (D): N 114.322 114.322 116.067 -1.745 RESID 18 (D): HA 4.505 4.505 4.782 -0.277 RESID 18 (D): CA 53.654 53.654 53.523 0.131 RESID 18 (D): CB 40.387 40.387 40.421 -0.034 RESID 18 (D): H 8.116 8.116 8.140 -0.024 RESID 19 (N): N 115.834 115.834 116.206 -0.372 RESID 19 (N): HA 4.656 4.656 4.361 0.295 RESID 19 (N): CA 53.230 53.230 53.294 -0.064 RESID 19 (N): CB 38.076 38.076 37.908 0.168 RESID 19 (N): H 7.669 7.669 7.233 0.436 RESID 20 (L): HA 4.287 4.287 4.067 0.220 RESID 20 (L): CA 55.807 55.807 57.322 -1.515 RESID 20 (L): CB 41.758 41.758 41.708 0.050 RESID 21 (R): N 117.867 117.867 118.926 -1.059 RESID 21 (R): HA 4.303 4.303 4.041 0.262 RESID 21 (R): CA 55.632 55.632 58.423 -2.791 RESID 21 (R): CB 29.732 29.732 30.230 -0.498 RESID 21 (R): H 7.897 7.897 8.373 -0.476 RESID 22 (A): N 123.746 123.746 117.452 6.294 RESID 22 (A): HA 4.215 4.215 4.462 -0.247 RESID 22 (A): CA 52.261 52.261 50.678 1.583 RESID 22 (A): CB 20.466 20.466 20.269 0.197 RESID 22 (A): H 7.345 7.345 7.786 -0.441 RESID 23 (E): N 119.157 119.157 116.447 2.710 RESID 23 (E): HA 4.542 4.542 3.910 0.632 RESID 23 (E): CA 56.544 56.544 57.588 -1.044 RESID 23 (E): H 8.061 8.061 9.023 -0.962 RESID 25 (L): HA 4.315 4.315 4.328 -0.013 RESID 25 (L): CA 55.313 55.313 56.038 -0.725 RESID 25 (L): CB 42.152 42.152 43.069 -0.917 RESID 26 (E): N 121.770 121.770 116.927 4.843 RESID 26 (E): H 8.165 8.165 7.813 0.352 RESID 28 (T): CB 70.366 70.366 71.098 -0.732 RESID 29 (K): N 128.269 128.269 122.348 5.921 RESID 29 (K): HA 5.059 5.059 4.442 0.617 RESID 29 (K): CA 54.874 54.874 55.914 -1.040 RESID 29 (K): CB 34.598 34.598 33.392 1.206 RESID 29 (K): H 8.762 8.762 8.495 0.267 RESID 30 (T): N 116.019 116.019 116.135 -0.116 RESID 30 (T): HA 5.450 5.450 4.729 0.721 RESID 30 (T): CA 58.958 58.958 61.546 -2.588 RESID 30 (T): CB 72.724 72.724 72.375 0.349 RESID 30 (T): H 9.410 9.410 7.832 1.578 RESID 31 (C): N 115.821 115.821 120.434 -4.613 RESID 31 (C): HA 4.376 4.376 4.391 -0.015 RESID 31 (C): CA 57.480 57.480 61.028 -3.548 RESID 31 (C): CB 36.316 36.316 26.165 10.152 RESID 31 (C): H 8.587 8.587 9.398 -0.811 RESID 32 (Q): N 115.926 115.926 116.217 -0.291 RESID 32 (Q): HA 4.127 4.127 4.301 -0.174 RESID 32 (Q): CA 58.102 58.102 57.715 0.387 RESID 32 (Q): CB 29.341 29.341 28.861 0.480 RESID 32 (Q): H 8.303 8.303 8.497 -0.194 RESID 33 (N): N 117.107 117.107 116.002 1.105 RESID 33 (N): HA 4.760 4.760 4.790 -0.030 RESID 33 (N): CA 51.927 51.927 53.125 -1.198 RESID 33 (N): CB 39.325 39.325 39.384 -0.059 RESID 33 (N): H 7.925 7.925 7.595 0.330 RESID 34 (Y): N 120.190 120.190 121.026 -0.836 RESID 34 (Y): HA 3.885 3.885 4.146 -0.261 RESID 34 (Y): CA 63.779 63.779 61.315 2.464 RESID 34 (Y): CB 39.078 39.078 38.902 0.176 RESID 34 (Y): H 7.310 7.310 8.417 -1.107 RESID 35 (D): N 113.579 113.579 115.846 -2.267 RESID 35 (D): HA 4.507 4.507 4.718 -0.211 RESID 35 (D): CA 54.482 54.482 54.380 0.102 RESID 35 (D): CB 41.078 41.078 41.054 0.024 RESID 35 (D): H 8.291 8.291 8.687 -0.396 RESID 36 (L): N 120.878 120.878 120.646 0.232 RESID 36 (L): HA 4.406 4.406 4.607 -0.201 RESID 36 (L): CA 53.959 53.959 52.855 1.104 RESID 36 (L): CB 42.569 42.569 44.059 -1.490 RESID 36 (L): H 7.787 7.787 7.186 0.601 RESID 37 (E): N 122.509 122.509 120.597 1.912 RESID 37 (E): HA 4.120 4.120 4.172 -0.052 RESID 37 (E): CA 56.295 56.295 56.925 -0.631 RESID 37 (E): CB 30.252 30.252 30.495 -0.243 RESID 37 (E): H 8.490 8.490 8.414 0.076 RESID 39 (M): HA 4.588 4.588 4.581 0.007 RESID 39 (M): CA 54.180 54.180 55.003 -0.823 RESID 39 (M): CB 31.754 31.754 34.251 -2.497 RESID 40 (S): N 118.194 118.194 119.093 -0.899 RESID 40 (S): HA 4.288 4.288 4.292 -0.004 RESID 40 (S): CA 58.207 58.207 59.307 -1.100 RESID 40 (S): CB 63.324 63.324 61.858 1.466 RESID 40 (S): H 8.374 8.374 8.773 -0.399 RESID 41 (M): HA 4.677 4.677 4.331 0.346 RESID 41 (M): CA 54.482 54.482 55.737 -1.255 RESID 42 (G): N 111.120 111.120 105.058 6.062 RESID 42 (G): CA 45.423 45.423 44.999 0.423 RESID 42 (G): H 8.035 8.035 7.696 0.339 RESID 43 (C): N 126.270 126.270 126.773 -0.503 RESID 43 (C): HA 4.556 4.556 4.545 0.011 RESID 43 (C): CB 38.600 38.600 24.623 13.977 RESID 43 (C): H 8.463 8.463 8.951 -0.488 RESID 44 (V): HA 4.218 4.218 4.365 -0.147 RESID 44 (V): CA 62.334 62.334 61.430 0.904 RESID 44 (V): CB 34.050 34.050 34.911 -0.861 RESID 45 (S): N 126.084 126.084 120.945 5.139 RESID 45 (S): HA 4.528 4.528 4.210 0.318 RESID 45 (S): CA 59.211 59.211 59.240 -0.029 RESID 45 (S): CB 64.191 64.191 62.376 1.815 RESID 45 (S): H 8.484 8.484 8.364 0.120 RESID 46 (G): N 107.758 107.758 110.633 -2.875 RESID 46 (G): CA 45.758 45.758 44.601 1.157 RESID 46 (G): H 8.516 8.516 8.008 0.508 RESID 47 (C): N 120.532 120.532 122.938 -2.406 RESID 47 (C): HA 5.227 5.227 5.458 -0.231 RESID 47 (C): CA 54.413 54.413 57.034 -2.621 RESID 47 (C): CB 41.276 41.276 26.186 15.090 RESID 47 (C): H 8.554 8.554 8.743 -0.189 RESID 48 (L): N 125.794 125.794 122.325 3.469 RESID 48 (L): HA 4.686 4.686 4.803 -0.117 RESID 48 (L): CA 53.774 53.774 53.061 0.713 RESID 48 (L): CB 45.572 45.572 45.170 0.402 RESID 48 (L): H 9.410 9.410 8.000 1.410 RESID 49 (C): N 119.162 119.162 118.139 1.023 RESID 49 (C): HA 4.522 4.522 4.765 -0.243 RESID 49 (C): CA 54.090 54.090 58.404 -4.314 RESID 49 (C): CB 36.633 36.633 27.587 9.046 RESID 49 (C): H 9.188 9.188 8.709 0.479 RESID 52 (G): CA 44.936 44.936 45.367 -0.431 RESID 53 (M): N 118.736 118.736 119.635 -0.899 RESID 53 (M): HA 5.043 5.043 5.290 -0.247 RESID 53 (M): CA 54.425 54.425 53.394 1.031 RESID 53 (M): CB 37.090 37.090 35.833 1.257 RESID 53 (M): H 8.297 8.297 7.587 0.710 RESID 54 (V): N 113.319 113.319 111.927 1.392 RESID 54 (V): HA 4.576 4.576 4.812 -0.236 RESID 54 (V): CA 58.879 58.879 58.286 0.593 RESID 54 (V): CB 35.361 35.361 34.803 0.558 RESID 54 (V): H 9.126 9.126 8.217 0.909 RESID 55 (R): N 122.532 122.532 118.019 4.513 RESID 55 (R): HA 4.980 4.980 4.937 0.043 RESID 55 (R): CA 55.602 55.602 55.207 0.395 RESID 55 (R): CB 31.287 31.287 31.859 -0.572 RESID 55 (R): H 8.490 8.490 8.742 -0.252 RESID 56 (H): N 126.203 126.203 123.184 3.019 RESID 56 (H): HA 4.858 4.858 4.831 0.027 RESID 56 (H): CA 56.971 56.971 54.417 2.554 RESID 56 (H): CB 34.758 34.758 33.358 1.399 RESID 56 (H): H 9.100 9.100 9.436 -0.336 RESID 57 (E): N 125.530 125.530 128.720 -3.190 RESID 57 (E): HA 3.563 3.563 3.843 -0.280 RESID 57 (E): CA 57.676 57.676 57.330 0.346 RESID 57 (E): CB 26.921 26.921 27.927 -1.006 RESID 57 (E): H 8.953 8.953 9.327 -0.374 RESID 58 (N): N 114.182 114.182 110.460 3.722 RESID 58 (N): HA 4.407 4.407 4.272 0.135 RESID 58 (N): CA 53.973 53.973 54.200 -0.227 RESID 58 (N): CB 38.074 38.074 37.780 0.294 RESID 58 (N): H 8.687 8.687 8.569 0.118 RESID 59 (R): N 118.232 118.232 118.125 0.107 RESID 59 (R): HA 4.750 4.750 4.717 0.033 RESID 59 (R): CA 54.554 54.554 54.710 -0.156 RESID 59 (R): CB 33.324 33.324 33.732 -0.408 RESID 59 (R): H 8.027 8.027 8.169 -0.142 RESID 60 (C): N 117.965 117.965 121.674 -3.709 RESID 60 (C): HA 5.477 5.477 5.528 -0.051 RESID 60 (C): CA 53.980 53.980 58.187 -4.207 RESID 60 (C): CB 40.976 40.976 27.386 13.590 RESID 60 (C): H 8.703 8.703 8.625 0.078 RESID 61 (V): N 119.418 119.418 120.641 -1.223 RESID 61 (V): HA 4.625 4.625 4.480 0.145 RESID 61 (V): CA 58.996 58.996 59.428 -0.432 RESID 61 (V): CB 36.362 36.362 34.870 1.492 RESID 61 (V): H 9.671 9.671 8.275 1.396 RESID 62 (A): N 125.768 125.768 124.259 1.509 RESID 62 (A): HA 4.356 4.356 4.597 -0.241 RESID 62 (A): CA 52.418 52.418 51.693 0.725 RESID 62 (A): CB 18.618 18.618 19.957 -1.339 RESID 62 (A): H 8.552 8.552 8.234 0.318 RESID 63 (L): N 123.359 123.359 122.569 0.790 RESID 63 (L): HA 3.782 3.782 3.880 -0.098 RESID 63 (L): CA 58.182 58.182 58.188 -0.006 RESID 63 (L): CB 42.411 42.411 40.884 1.527 RESID 63 (L): H 7.979 7.979 8.430 -0.451 RESID 64 (E): N 113.695 113.695 113.725 -0.030 RESID 64 (E): HA 4.025 4.025 3.949 0.076 RESID 64 (E): CA 58.502 58.502 58.570 -0.068 RESID 64 (E): CB 28.267 28.267 28.329 -0.062 RESID 64 (E): H 8.950 8.950 8.778 0.172 RESID 65 (R): N 118.469 118.469 117.001 1.468 RESID 65 (R): HA 4.245 4.245 4.487 -0.242 RESID 65 (R): CA 54.554 54.554 55.573 -1.019 RESID 65 (R): CB 29.158 29.158 30.970 -1.812 RESID 65 (R): H 8.153 8.153 7.555 0.598 RESID 66 (C): N 119.490 119.490 122.295 -2.805 RESID 66 (C): HA 4.224 4.224 4.339 -0.115 RESID 66 (C): CA 55.125 55.125 58.812 -3.687 RESID 66 (C): CB 37.198 37.198 25.609 11.589 RESID 66 (C): H 7.601 7.601 7.896 -0.295 RESID 67 (P): HA 4.437 4.437 3.994 0.443 RESID 67 (P): CA 62.458 62.458 62.865 -0.407 RESID 67 (P): CB 33.668 33.668 31.805 1.863 RESID 68 (C): N 112.961 112.961 117.724 -4.763 RESID 68 (C): HA 4.328 4.328 4.591 -0.263 RESID 68 (C): CA 56.386 56.386 57.770 -1.384 RESID 68 (C): CB 42.435 42.435 30.383 12.052 RESID 68 (C): H 8.424 8.424 8.311 0.113 RESID 69 (F): N 118.787 118.787 118.454 0.333 RESID 69 (F): HA 5.831 5.831 6.035 -0.204 RESID 69 (F): CA 57.124 57.124 57.358 -0.235 RESID 69 (F): CB 42.551 42.551 42.908 -0.357 RESID 69 (F): H 8.799 8.799 9.039 -0.240 RESID 70 (H): N 123.887 123.887 124.117 -0.230 RESID 70 (H): HA 4.968 4.968 4.679 0.289 RESID 70 (H): CA 57.755 57.755 55.792 1.963 RESID 70 (H): CB 33.828 33.828 30.526 3.303 RESID 70 (H): H 9.441 9.441 9.507 -0.066 RESID 71 (Q): HA 3.733 3.733 3.978 -0.245 RESID 71 (Q): CA 56.512 56.512 55.665 0.847 RESID 71 (Q): CB 26.732 26.732 27.765 -1.033 RESID 72 (G): N 104.219 104.219 103.520 0.699 RESID 72 (G): CA 45.486 45.486 45.376 0.110 RESID 72 (G): H 8.665 8.665 8.563 0.102 RESID 73 (K): N 122.208 122.208 121.074 1.134 RESID 73 (K): HA 4.670 4.670 4.519 0.151 RESID 73 (K): CA 54.931 54.931 55.302 -0.371 RESID 73 (K): CB 35.124 35.124 34.267 0.857 RESID 73 (K): H 7.951 7.951 7.978 -0.027 RESID 74 (E): N 122.599 122.599 123.294 -0.695 RESID 74 (E): HA 4.322 4.322 4.932 -0.610 RESID 74 (E): CA 55.614 55.614 55.260 0.354 RESID 74 (E): CB 31.797 31.797 31.052 0.745 RESID 74 (E): H 8.216 8.216 8.587 -0.371 RESID 75 (Y): N 124.173 124.173 124.400 -0.227 RESID 75 (Y): HA 4.431 4.431 4.926 -0.495 RESID 75 (Y): CA 57.231 57.231 56.817 0.414 RESID 75 (Y): CB 41.874 41.874 42.627 -0.753 RESID 75 (Y): H 8.937 8.937 9.192 -0.255 RESID 76 (A): N 124.606 124.606 120.960 3.646 RESID 76 (A): HA 4.357 4.357 4.762 -0.405 RESID 76 (A): CA 49.933 49.933 49.294 0.639 RESID 76 (A): CB 17.807 17.807 19.257 -1.450 RESID 76 (A): H 8.676 8.676 10.021 -1.345 RESID 77 (P): HA 3.854 3.854 4.088 -0.234 RESID 77 (P): CA 63.884 63.884 63.511 0.373 RESID 77 (P): CB 31.167 31.167 31.317 -0.150 RESID 78 (G): N 113.317 113.317 112.851 0.466 RESID 78 (G): CA 44.966 44.966 44.924 0.042 RESID 78 (G): H 9.487 9.487 8.668 0.819 RESID 79 (E): N 120.804 120.804 121.992 -1.188 RESID 79 (E): HA 4.486 4.486 4.466 0.020 RESID 79 (E): CA 57.610 57.610 55.876 1.734 RESID 79 (E): CB 31.261 31.261 31.134 0.127 RESID 79 (E): H 8.254 8.254 7.655 0.599 RESID 80 (T): N 110.916 110.916 117.149 -6.233 RESID 80 (T): HA 5.752 5.752 5.506 0.246 RESID 80 (T): CA 59.984 59.984 60.035 -0.051 RESID 80 (T): CB 72.217 72.217 70.409 1.808 RESID 80 (T): H 8.132 8.132 8.362 -0.230 RESID 81 (V): N 117.320 117.320 119.028 -1.708 RESID 81 (V): HA 4.204 4.204 4.643 -0.439 RESID 81 (V): CA 59.688 59.688 59.495 0.193 RESID 81 (V): CB 35.482 35.482 35.607 -0.125 RESID 81 (V): H 8.459 8.459 8.914 -0.455 RESID 82 (K): N 123.511 123.511 123.972 -0.461 RESID 82 (K): HA 4.811 4.811 4.517 0.294 RESID 82 (K): CA 54.855 54.855 55.643 -0.788 RESID 82 (K): CB 33.297 33.297 33.398 -0.101 RESID 82 (K): H 8.017 8.017 8.345 -0.328 RESID 83 (I): N 125.653 125.653 128.001 -2.348 RESID 83 (I): HA 3.995 3.995 4.327 -0.332 RESID 83 (I): CA 60.858 60.858 60.152 0.706 RESID 83 (I): CB 38.347 38.347 39.280 -0.933 RESID 83 (I): H 8.039 8.039 9.074 -1.035 RESID 84 (G): CA 47.357 47.357 46.993 0.364 RESID 85 (C): N 122.743 122.743 122.229 0.514 RESID 85 (C): HA 4.929 4.929 4.934 -0.005 RESID 85 (C): CA 58.558 58.558 55.687 2.871 RESID 85 (C): CB 37.971 37.971 26.288 11.684 RESID 85 (C): H 8.522 8.522 8.478 0.044 RESID 86 (N): N 121.768 121.768 118.930 2.838 RESID 86 (N): HA 4.923 4.923 5.378 -0.455 RESID 86 (N): CA 53.858 53.858 51.721 2.137 RESID 86 (N): CB 41.629 41.629 41.261 0.368 RESID 86 (N): H 8.165 8.165 7.979 0.186 RESID 87 (T): N 115.576 115.576 114.200 1.376 RESID 87 (T): HA 4.613 4.613 5.046 -0.433 RESID 87 (T): CA 62.341 62.341 61.554 0.787 RESID 87 (T): CB 70.460 70.460 70.958 -0.498 RESID 87 (T): H 8.250 8.250 8.226 0.024 RESID 88 (C): N 124.212 124.212 124.264 -0.052 RESID 88 (C): HA 5.544 5.544 5.512 0.032 RESID 88 (C): CA 54.867 54.867 57.524 -2.657 RESID 88 (C): CB 50.459 50.459 31.820 18.639 RESID 88 (C): H 9.054 9.054 8.924 0.130 RESID 89 (V): N 122.162 122.162 122.860 -0.698 RESID 89 (V): HA 5.046 5.046 5.334 -0.288 RESID 89 (V): CA 59.590 59.590 59.568 0.022 RESID 89 (V): CB 35.195 35.195 36.116 -0.921 RESID 89 (V): H 8.888 8.888 8.313 0.575 RESID 90 (C): N 128.312 128.312 128.485 -0.173 RESID 90 (C): HA 4.170 4.170 3.739 0.431 RESID 90 (C): CA 54.727 54.727 57.544 -2.817 RESID 90 (C): CB 36.915 36.915 24.829 12.086 RESID 90 (C): H 8.382 8.382 8.259 0.123 RESID 91 (R): N 132.067 132.067 129.754 2.313 RESID 91 (R): HA 4.309 4.309 4.543 -0.234 RESID 91 (R): CA 56.304 56.304 54.952 1.352 RESID 91 (R): CB 32.883 32.883 33.887 -1.004 RESID 91 (R): H 9.051 9.051 9.006 0.045 RESID 92 (D): N 128.437 128.437 125.607 2.830 RESID 92 (D): HA 4.204 4.204 4.238 -0.034 RESID 92 (D): CA 55.745 55.745 54.880 0.865 RESID 92 (D): CB 39.142 39.142 40.007 -0.865 RESID 92 (D): H 9.328 9.328 8.958 0.370 RESID 93 (R): N 108.225 108.225 111.711 -3.486 RESID 93 (R): HA 3.274 3.274 3.658 -0.384 RESID 93 (R): CA 58.401 58.401 57.877 0.524 RESID 93 (R): CB 28.561 28.561 28.617 -0.056 RESID 93 (R): H 8.607 8.607 8.528 0.079 RESID 94 (K): N 121.587 121.587 118.257 3.330 RESID 94 (K): HA 4.524 4.524 4.523 0.001 RESID 94 (K): CA 53.875 53.875 54.250 -0.375 RESID 94 (K): CB 36.106 36.106 35.809 0.296 RESID 94 (K): H 7.712 7.712 7.360 0.352 RESID 95 (W): N 120.035 120.035 121.815 -1.780 RESID 95 (W): HA 4.812 4.812 5.079 -0.267 RESID 95 (W): CA 55.886 55.886 56.808 -0.922 RESID 95 (W): CB 30.257 30.257 30.875 -0.618 RESID 95 (W): H 8.366 8.366 8.579 -0.213 RESID 96 (N): N 125.356 125.356 122.739 2.617 RESID 96 (N): HA 5.068 5.068 5.057 0.011 RESID 96 (N): CA 52.832 52.832 51.975 0.857 RESID 96 (N): CB 39.532 39.532 39.418 0.114 RESID 96 (N): H 9.268 9.268 8.733 0.535 RESID 97 (C): HA 5.712 5.712 5.147 0.565 RESID 97 (C): CA 55.808 55.808 58.846 -3.038 RESID 97 (C): CB 47.903 47.903 28.082 19.821 RESID 98 (T): N 112.700 112.700 119.534 -6.834 RESID 98 (T): HA 4.183 4.183 3.992 0.191 RESID 98 (T): CA 62.852 62.852 65.871 -3.019 RESID 98 (T): CB 70.176 70.176 69.165 1.011 RESID 98 (T): H 8.221 8.221 8.929 -0.708 RESID 99 (D): N 120.286 120.286 117.376 2.910 RESID 99 (D): HA 4.649 4.649 4.353 0.296 RESID 99 (D): CA 52.707 52.707 55.177 -2.470 RESID 99 (D): CB 40.809 40.809 39.956 0.853 RESID 99 (D): H 8.038 8.038 8.681 -0.643 RESID 100 (H): N 120.257 120.257 112.697 7.560 RESID 100 (H): HA 4.655 4.655 4.468 0.187 RESID 100 (H): CA 55.554 55.554 55.407 0.147 RESID 100 (H): CB 30.875 30.875 30.415 0.460 RESID 100 (H): H 8.654 8.654 8.120 0.534 RESID 101 (V): N 123.478 123.478 118.650 4.828 RESID 101 (V): HA 3.982 3.982 3.777 0.205 RESID 101 (V): CA 62.929 62.929 62.932 -0.003 RESID 101 (V): CB 31.843 31.843 31.470 0.373 RESID 101 (V): H 8.687 8.687 8.254 0.433 RESID 102 (C): N 125.981 125.981 127.839 -1.858 RESID 102 (C): HA 4.844 4.844 4.276 0.568 RESID 102 (C): CA 52.964 52.964 58.180 -5.216 RESID 102 (C): CB 37.591 37.591 25.239 12.352 RESID 102 (C): H 8.700 8.700 8.560 0.140 N HA C CA CB H RESID 3 (M): ----- -0.064 ----- 0.754 -0.477 ----- RESID 6 (C): 3.346 ----- ----- ----- ----- 0.285 RESID 8 (P): ----- 0.216 ----- -0.731 -0.622 ----- RESID 9 (P): ----- 0.063 ----- 1.116 0.946 ----- RESID 10 (M): 2.393 -0.307 ----- 1.769 -0.867 0.153 RESID 11 (V): -4.521 -0.067 ----- -0.735 2.323 0.991 RESID 12 (K): -1.731 -0.621 ----- 1.157 -0.028 0.038 RESID 13 (L): 10.713 -0.297 ----- -0.433 -0.812 0.465 RESID 14 (V): 8.051 -0.324 ----- 0.740 -0.258 0.624 RESID 15 (C): 1.871 -0.051 ----- -2.709 13.682 -0.153 RESID 16 (P): ----- 0.207 ----- -0.955 -0.078 ----- RESID 17 (A): 2.764 0.047 ----- -0.844 0.192 0.222 RESID 18 (D): -1.745 -0.277 ----- 0.131 -0.034 -0.024 RESID 19 (N): -0.372 0.295 ----- -0.064 0.168 0.436 RESID 20 (L): ----- 0.220 ----- -1.515 0.050 ----- RESID 21 (R): -1.059 0.262 ----- -2.791 -0.498 -0.476 RESID 22 (A): 6.294 -0.247 ----- 1.583 0.197 -0.441 RESID 23 (E): 2.710 0.632 ----- -1.044 ----- -0.962 RESID 25 (L): ----- -0.013 ----- -0.725 -0.917 ----- RESID 26 (E): 4.843 ----- ----- ----- ----- 0.352 RESID 28 (T): ----- ----- ----- ----- -0.732 ----- RESID 29 (K): 5.921 0.617 ----- -1.040 1.206 0.267 RESID 30 (T): -0.116 0.721 ----- -2.588 0.349 1.578 RESID 31 (C): -4.613 -0.015 ----- -3.548 10.152 -0.811 RESID 32 (Q): -0.291 -0.174 ----- 0.387 0.480 -0.194 RESID 33 (N): 1.105 -0.030 ----- -1.198 -0.059 0.330 RESID 34 (Y): -0.836 -0.261 ----- 2.464 0.176 -1.107 RESID 35 (D): -2.267 -0.211 ----- 0.102 0.024 -0.396 RESID 36 (L): 0.232 -0.201 ----- 1.104 -1.490 0.601 RESID 37 (E): 1.912 -0.052 ----- -0.631 -0.243 0.076 RESID 39 (M): ----- 0.007 ----- -0.823 -2.497 ----- RESID 40 (S): -0.899 -0.004 ----- -1.100 1.466 -0.399 RESID 41 (M): ----- 0.346 ----- -1.255 ----- ----- RESID 42 (G): 6.062 ----- ----- 0.423 ----- 0.339 RESID 43 (C): -0.503 0.011 ----- ----- 13.977 -0.488 RESID 44 (V): ----- -0.147 ----- 0.904 -0.861 ----- RESID 45 (S): 5.139 0.318 ----- -0.029 1.815 0.120 RESID 46 (G): -2.875 ----- ----- 1.157 ----- 0.508 RESID 47 (C): -2.406 -0.231 ----- -2.621 15.090 -0.189 RESID 48 (L): 3.469 -0.117 ----- 0.713 0.402 1.410 RESID 49 (C): 1.023 -0.243 ----- -4.314 9.046 0.479 RESID 52 (G): ----- ----- ----- -0.431 ----- ----- RESID 53 (M): -0.899 -0.247 ----- 1.031 1.257 0.710 RESID 54 (V): 1.392 -0.236 ----- 0.593 0.558 0.909 RESID 55 (R): 4.513 0.043 ----- 0.395 -0.572 -0.252 RESID 56 (H): 3.019 0.027 ----- 2.554 1.399 -0.336 RESID 57 (E): -3.190 -0.280 ----- 0.346 -1.006 -0.374 RESID 58 (N): 3.722 0.135 ----- -0.227 0.294 0.118 RESID 59 (R): 0.107 0.033 ----- -0.156 -0.408 -0.142 RESID 60 (C): -3.709 -0.051 ----- -4.207 13.590 0.078 RESID 61 (V): -1.223 0.145 ----- -0.432 1.492 1.396 RESID 62 (A): 1.509 -0.241 ----- 0.725 -1.339 0.318 RESID 63 (L): 0.790 -0.098 ----- -0.006 1.527 -0.451 RESID 64 (E): -0.030 0.076 ----- -0.068 -0.062 0.172 RESID 65 (R): 1.468 -0.242 ----- -1.019 -1.812 0.598 RESID 66 (C): -2.805 -0.115 ----- -3.687 11.589 -0.295 RESID 67 (P): ----- 0.443 ----- -0.407 1.863 ----- RESID 68 (C): -4.763 -0.263 ----- -1.384 12.052 0.113 RESID 69 (F): 0.333 -0.204 ----- -0.235 -0.357 -0.240 RESID 70 (H): -0.230 0.289 ----- 1.963 3.303 -0.066 RESID 71 (Q): ----- -0.245 ----- 0.847 -1.033 ----- RESID 72 (G): 0.699 ----- ----- 0.110 ----- 0.102 RESID 73 (K): 1.134 0.151 ----- -0.371 0.857 -0.027 RESID 74 (E): -0.695 -0.610 ----- 0.354 0.745 -0.371 RESID 75 (Y): -0.227 -0.495 ----- 0.414 -0.753 -0.255 RESID 76 (A): 3.646 -0.405 ----- 0.639 -1.450 -1.345 RESID 77 (P): ----- -0.234 ----- 0.373 -0.150 ----- RESID 78 (G): 0.466 ----- ----- 0.042 ----- 0.819 RESID 79 (E): -1.188 0.020 ----- 1.734 0.127 0.599 RESID 80 (T): -6.233 0.246 ----- -0.051 1.808 -0.230 RESID 81 (V): -1.708 -0.439 ----- 0.193 -0.125 -0.455 RESID 82 (K): -0.461 0.294 ----- -0.788 -0.101 -0.328 RESID 83 (I): -2.348 -0.332 ----- 0.706 -0.933 -1.035 RESID 84 (G): ----- ----- ----- 0.364 ----- ----- RESID 85 (C): 0.514 -0.005 ----- 2.871 11.684 0.044 RESID 86 (N): 2.838 -0.455 ----- 2.137 0.368 0.186 RESID 87 (T): 1.376 -0.433 ----- 0.787 -0.498 0.024 RESID 88 (C): -0.052 0.032 ----- -2.657 18.639 0.130 RESID 89 (V): -0.698 -0.288 ----- 0.022 -0.921 0.575 RESID 90 (C): -0.173 0.431 ----- -2.817 12.086 0.123 RESID 91 (R): 2.313 -0.234 ----- 1.352 -1.004 0.045 RESID 92 (D): 2.830 -0.034 ----- 0.865 -0.865 0.370 RESID 93 (R): -3.486 -0.384 ----- 0.524 -0.056 0.079 RESID 94 (K): 3.330 0.001 ----- -0.375 0.296 0.352 RESID 95 (W): -1.780 -0.267 ----- -0.922 -0.618 -0.213 RESID 96 (N): 2.617 0.011 ----- 0.857 0.114 0.535 RESID 97 (C): ----- 0.565 ----- -3.038 19.821 ----- RESID 98 (T): -6.834 0.191 ----- -3.019 1.011 -0.708 RESID 99 (D): 2.910 0.296 ----- -2.470 0.853 -0.643 RESID 100 (H): 7.560 0.187 ----- 0.147 0.460 0.534 RESID 101 (V): 4.828 0.205 ----- -0.003 0.373 0.433 RESID 102 (C): -1.858 0.568 ----- -5.216 12.352 0.140 DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 76 Average Difference: -0.697 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 96 Average Difference: -0.002 +/- 0.312 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: 1.614 ppm Count: 89 Average Difference: 0.328 +/- 1.589 ppm DATA CS_STAT_INFO CB RMS: 5.495 ppm Count: 83 Average Difference: -2.141 +/- 5.091 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 76 Average Difference: -0.071 +/- 0.549 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.314 4.314 4.485 -0.171 RESID 2 (A): CA 52.571 52.571 52.330 0.241 RESID 2 (A): CB 19.315 19.315 19.687 -0.372 RESID 3 (M): HA 4.438 4.438 4.522 -0.084 RESID 3 (M): CA 55.752 55.752 55.604 0.148 RESID 3 (M): CB 32.785 32.785 35.302 -2.517 RESID 6 (C): N 123.547 123.547 116.856 6.691 RESID 6 (C): H 8.184 8.184 8.584 -0.400 RESID 8 (P): HA 4.565 4.565 4.292 0.273 RESID 8 (P): CA 62.078 62.078 62.796 -0.718 RESID 8 (P): CB 30.636 30.636 31.189 -0.553 RESID 9 (P): HA 4.564 4.564 4.435 0.129 RESID 9 (P): CA 64.007 64.007 62.747 1.260 RESID 9 (P): CB 33.632 33.632 32.554 1.078 RESID 10 (M): N 123.176 123.176 119.529 3.647 RESID 10 (M): HA 4.346 4.346 4.696 -0.350 RESID 10 (M): CA 57.932 57.932 55.895 2.037 RESID 10 (M): CB 33.859 33.859 34.021 -0.162 RESID 10 (M): H 8.759 8.759 8.395 0.364 RESID 11 (V): N 116.266 116.266 120.353 -4.087 RESID 11 (V): HA 4.301 4.301 4.299 0.002 RESID 11 (V): CA 59.732 59.732 61.413 -1.681 RESID 11 (V): CB 35.145 35.145 33.397 1.748 RESID 11 (V): H 8.855 8.855 8.008 0.847 RESID 12 (K): N 125.383 125.383 128.225 -2.842 RESID 12 (K): HA 4.371 4.371 4.689 -0.318 RESID 12 (K): CA 56.715 56.715 56.080 0.635 RESID 12 (K): CB 33.170 33.170 33.409 -0.239 RESID 12 (K): H 8.448 8.448 8.509 -0.061 RESID 13 (L): N 132.136 132.136 126.132 6.004 RESID 13 (L): HA 4.549 4.549 4.887 -0.338 RESID 13 (L): CA 54.112 54.112 54.372 -0.260 RESID 13 (L): CB 43.288 43.288 44.312 -1.024 RESID 13 (L): H 9.145 9.145 8.811 0.334 RESID 14 (V): N 127.590 127.590 118.571 9.019 RESID 14 (V): HA 4.149 4.149 4.429 -0.280 RESID 14 (V): CA 61.132 61.132 59.508 1.624 RESID 14 (V): CB 32.365 32.365 34.779 -2.414 RESID 14 (V): H 8.578 8.578 8.090 0.488 RESID 15 (C): N 129.201 129.201 121.537 7.664 RESID 15 (C): HA 4.291 4.291 4.932 -0.641 RESID 15 (C): CA 56.014 56.014 56.944 -0.930 RESID 15 (C): CB 40.082 40.082 25.601 14.481 RESID 15 (C): H 8.643 8.643 8.429 0.214 RESID 16 (P): HA 4.497 4.497 4.290 0.207 RESID 16 (P): CA 62.350 62.350 63.181 -0.831 RESID 16 (P): CB 32.151 32.151 32.423 -0.272 RESID 17 (A): N 124.507 124.507 121.208 3.299 RESID 17 (A): HA 4.120 4.120 4.065 0.055 RESID 17 (A): CA 53.417 53.417 54.109 -0.692 RESID 17 (A): CB 18.882 18.882 18.622 0.260 RESID 17 (A): H 8.553 8.553 8.192 0.361 RESID 18 (D): N 114.322 114.322 116.051 -1.729 RESID 18 (D): HA 4.505 4.505 4.665 -0.160 RESID 18 (D): CA 53.654 53.654 53.343 0.311 RESID 18 (D): CB 40.387 40.387 40.778 -0.391 RESID 18 (D): H 8.116 8.116 8.123 -0.007 RESID 19 (N): N 115.834 115.834 115.580 0.254 RESID 19 (N): HA 4.656 4.656 4.574 0.082 RESID 19 (N): CA 53.230 53.230 53.731 -0.501 RESID 19 (N): CB 38.076 38.076 36.903 1.173 RESID 19 (N): H 7.669 7.669 8.169 -0.500 RESID 20 (L): HA 4.287 4.287 4.636 -0.349 RESID 20 (L): CA 55.807 55.807 55.045 0.762 RESID 20 (L): CB 41.758 41.758 42.172 -0.414 RESID 21 (R): N 117.867 117.867 121.032 -3.165 RESID 21 (R): HA 4.303 4.303 4.264 0.039 RESID 21 (R): CA 55.632 55.632 56.483 -0.851 RESID 21 (R): CB 29.732 29.732 30.672 -0.940 RESID 21 (R): H 7.897 7.897 7.927 -0.030 RESID 22 (A): N 123.746 123.746 123.113 0.633 RESID 22 (A): HA 4.215 4.215 4.235 -0.020 RESID 22 (A): CA 52.261 52.261 52.674 -0.413 RESID 22 (A): CB 20.466 20.466 19.206 1.260 RESID 22 (A): H 7.345 7.345 8.068 -0.723 RESID 23 (E): N 119.157 119.157 122.492 -3.335 RESID 23 (E): HA 4.542 4.542 4.415 0.127 RESID 23 (E): CA 56.544 56.544 56.403 0.141 RESID 23 (E): H 8.061 8.061 8.205 -0.144 RESID 25 (L): HA 4.315 4.315 4.678 -0.363 RESID 25 (L): CA 55.313 55.313 53.865 1.448 RESID 25 (L): CB 42.152 42.152 43.861 -1.709 RESID 26 (E): N 121.770 121.770 120.716 1.054 RESID 26 (E): H 8.165 8.165 8.346 -0.181 RESID 28 (T): CB 70.366 70.366 69.772 0.594 RESID 29 (K): N 128.269 128.269 121.998 6.271 RESID 29 (K): HA 5.059 5.059 4.626 0.433 RESID 29 (K): CA 54.874 54.874 56.129 -1.255 RESID 29 (K): CB 34.598 34.598 33.332 1.266 RESID 29 (K): H 8.762 8.762 8.442 0.320 RESID 30 (T): N 116.019 116.019 116.319 -0.300 RESID 30 (T): HA 5.450 5.450 4.667 0.783 RESID 30 (T): CA 58.958 58.958 60.092 -1.134 RESID 30 (T): CB 72.724 72.724 71.394 1.330 RESID 30 (T): H 9.410 9.410 8.055 1.355 RESID 31 (C): N 115.821 115.821 122.413 -6.592 RESID 31 (C): HA 4.376 4.376 4.445 -0.069 RESID 31 (C): CA 57.480 57.480 59.806 -2.326 RESID 31 (C): CB 36.316 36.316 25.548 10.768 RESID 31 (C): H 8.587 8.587 9.334 -0.747 RESID 32 (Q): N 115.926 115.926 116.989 -1.063 RESID 32 (Q): HA 4.127 4.127 4.253 -0.126 RESID 32 (Q): CA 58.102 58.102 57.111 0.991 RESID 32 (Q): CB 29.341 29.341 29.560 -0.219 RESID 32 (Q): H 8.303 8.303 7.830 0.473 RESID 33 (N): N 117.107 117.107 116.452 0.655 RESID 33 (N): HA 4.760 4.760 4.913 -0.153 RESID 33 (N): CA 51.927 51.927 52.682 -0.755 RESID 33 (N): CB 39.325 39.325 39.624 -0.299 RESID 33 (N): H 7.925 7.925 7.772 0.153 RESID 34 (Y): N 120.190 120.190 122.328 -2.138 RESID 34 (Y): HA 3.885 3.885 4.161 -0.276 RESID 34 (Y): CA 63.779 63.779 61.844 1.935 RESID 34 (Y): CB 39.078 39.078 38.397 0.681 RESID 34 (Y): H 7.310 7.310 8.595 -1.285 RESID 35 (D): N 113.579 113.579 116.820 -3.241 RESID 35 (D): HA 4.507 4.507 4.383 0.124 RESID 35 (D): CA 54.482 54.482 54.364 0.118 RESID 35 (D): CB 41.078 41.078 41.522 -0.444 RESID 35 (D): H 8.291 8.291 8.537 -0.246 RESID 36 (L): N 120.878 120.878 119.822 1.056 RESID 36 (L): HA 4.406 4.406 4.581 -0.175 RESID 36 (L): CA 53.959 53.959 52.909 1.050 RESID 36 (L): CB 42.569 42.569 44.058 -1.489 RESID 36 (L): H 7.787 7.787 7.395 0.392 RESID 37 (E): N 122.509 122.509 117.686 4.823 RESID 37 (E): HA 4.120 4.120 4.091 0.029 RESID 37 (E): CA 56.295 56.295 56.785 -0.491 RESID 37 (E): CB 30.252 30.252 30.131 0.121 RESID 37 (E): H 8.490 8.490 8.331 0.159 RESID 39 (M): HA 4.588 4.588 4.606 -0.018 RESID 39 (M): CA 54.180 54.180 55.777 -1.597 RESID 39 (M): CB 31.754 31.754 33.382 -1.628 RESID 40 (S): N 118.194 118.194 120.113 -1.919 RESID 40 (S): HA 4.288 4.288 4.375 -0.087 RESID 40 (S): CA 58.207 58.207 58.813 -0.606 RESID 40 (S): CB 63.324 63.324 61.260 2.064 RESID 40 (S): H 8.374 8.374 8.683 -0.309 RESID 41 (M): HA 4.677 4.677 4.316 0.361 RESID 41 (M): CA 54.482 54.482 57.196 -2.714 RESID 42 (G): N 111.120 111.120 107.247 3.873 RESID 42 (G): CA 45.423 45.423 45.078 0.345 RESID 42 (G): H 8.035 8.035 8.428 -0.393 RESID 43 (C): N 126.270 126.270 117.536 8.734 RESID 43 (C): HA 4.556 4.556 4.170 0.386 RESID 43 (C): CB 38.600 38.600 25.094 13.506 RESID 43 (C): H 8.463 8.463 8.337 0.126 RESID 44 (V): HA 4.218 4.218 4.366 -0.148 RESID 44 (V): CA 62.334 62.334 60.989 1.345 RESID 44 (V): CB 34.050 34.050 35.822 -1.772 RESID 45 (S): N 126.084 126.084 119.073 7.011 RESID 45 (S): HA 4.528 4.528 4.724 -0.196 RESID 45 (S): CA 59.211 59.211 59.219 -0.008 RESID 45 (S): CB 64.191 64.191 63.408 0.783 RESID 45 (S): H 8.484 8.484 8.364 0.120 RESID 46 (G): N 107.758 107.758 112.434 -4.676 RESID 46 (G): CA 45.758 45.758 44.992 0.766 RESID 46 (G): H 8.516 8.516 8.253 0.263 RESID 47 (C): N 120.532 120.532 119.105 1.427 RESID 47 (C): HA 5.227 5.227 5.715 -0.488 RESID 47 (C): CA 54.413 54.413 55.289 -0.876 RESID 47 (C): CB 41.276 41.276 27.888 13.388 RESID 47 (C): H 8.554 8.554 8.415 0.139 RESID 48 (L): N 125.794 125.794 124.061 1.733 RESID 48 (L): HA 4.686 4.686 4.765 -0.079 RESID 48 (L): CA 53.774 53.774 53.212 0.562 RESID 48 (L): CB 45.572 45.572 46.259 -0.687 RESID 48 (L): H 9.410 9.410 8.503 0.907 RESID 49 (C): N 119.162 119.162 118.352 0.810 RESID 49 (C): HA 4.522 4.522 4.741 -0.219 RESID 49 (C): CA 54.090 54.090 57.313 -3.224 RESID 49 (C): CB 36.633 36.633 27.636 8.997 RESID 49 (C): H 9.188 9.188 8.549 0.639 RESID 52 (G): CA 44.936 44.936 45.435 -0.499 RESID 53 (M): N 118.736 118.736 118.979 -0.243 RESID 53 (M): HA 5.043 5.043 5.187 -0.144 RESID 53 (M): CA 54.425 54.425 54.801 -0.376 RESID 53 (M): CB 37.090 37.090 35.947 1.143 RESID 53 (M): H 8.297 8.297 7.195 1.102 RESID 54 (V): N 113.319 113.319 114.854 -1.535 RESID 54 (V): HA 4.576 4.576 4.766 -0.190 RESID 54 (V): CA 58.879 58.879 59.184 -0.305 RESID 54 (V): CB 35.361 35.361 34.934 0.427 RESID 54 (V): H 9.126 9.126 9.020 0.106 RESID 55 (R): N 122.532 122.532 124.610 -2.078 RESID 55 (R): HA 4.980 4.980 4.536 0.444 RESID 55 (R): CA 55.602 55.602 56.467 -0.865 RESID 55 (R): CB 31.287 31.287 30.395 0.892 RESID 55 (R): H 8.490 8.490 8.216 0.274 RESID 56 (H): N 126.203 126.203 123.559 2.644 RESID 56 (H): HA 4.858 4.858 4.929 -0.071 RESID 56 (H): CA 56.971 56.971 54.310 2.661 RESID 56 (H): CB 34.758 34.758 32.377 2.381 RESID 56 (H): H 9.100 9.100 9.379 -0.279 RESID 57 (E): N 125.530 125.530 127.689 -2.159 RESID 57 (E): HA 3.563 3.563 3.912 -0.349 RESID 57 (E): CA 57.676 57.676 57.524 0.152 RESID 57 (E): CB 26.921 26.921 27.637 -0.716 RESID 57 (E): H 8.953 8.953 9.377 -0.424 RESID 58 (N): N 114.182 114.182 111.107 3.075 RESID 58 (N): HA 4.407 4.407 4.435 -0.028 RESID 58 (N): CA 53.973 53.973 54.302 -0.329 RESID 58 (N): CB 38.074 38.074 37.502 0.572 RESID 58 (N): H 8.687 8.687 8.541 0.146 RESID 59 (R): N 118.232 118.232 118.928 -0.696 RESID 59 (R): HA 4.750 4.750 4.669 0.081 RESID 59 (R): CA 54.554 54.554 55.017 -0.463 RESID 59 (R): CB 33.324 33.324 33.356 -0.032 RESID 59 (R): H 8.027 8.027 8.073 -0.046 RESID 60 (C): N 117.965 117.965 122.093 -4.128 RESID 60 (C): HA 5.477 5.477 5.327 0.150 RESID 60 (C): CA 53.980 53.980 57.506 -3.526 RESID 60 (C): CB 40.976 40.976 26.472 14.504 RESID 60 (C): H 8.703 8.703 8.785 -0.082 RESID 61 (V): N 119.418 119.418 119.339 0.079 RESID 61 (V): HA 4.625 4.625 4.589 0.036 RESID 61 (V): CA 58.996 58.996 59.867 -0.871 RESID 61 (V): CB 36.362 36.362 35.593 0.769 RESID 61 (V): H 9.671 9.671 8.797 0.874 RESID 62 (A): N 125.768 125.768 123.688 2.080 RESID 62 (A): HA 4.356 4.356 4.638 -0.282 RESID 62 (A): CA 52.418 52.418 52.230 0.188 RESID 62 (A): CB 18.618 18.618 19.649 -1.032 RESID 62 (A): H 8.552 8.552 8.493 0.059 RESID 63 (L): N 123.359 123.359 124.500 -1.141 RESID 63 (L): HA 3.782 3.782 3.939 -0.157 RESID 63 (L): CA 58.182 58.182 58.275 -0.093 RESID 63 (L): CB 42.411 42.411 42.073 0.338 RESID 63 (L): H 7.979 7.979 8.184 -0.205 RESID 64 (E): N 113.695 113.695 115.346 -1.651 RESID 64 (E): HA 4.025 4.025 3.981 0.044 RESID 64 (E): CA 58.502 58.502 58.616 -0.114 RESID 64 (E): CB 28.267 28.267 28.760 -0.493 RESID 64 (E): H 8.950 8.950 8.816 0.134 RESID 65 (R): N 118.469 118.469 118.694 -0.225 RESID 65 (R): HA 4.245 4.245 4.398 -0.153 RESID 65 (R): CA 54.554 54.554 55.338 -0.784 RESID 65 (R): CB 29.158 29.158 31.072 -1.914 RESID 65 (R): H 8.153 8.153 7.742 0.411 RESID 66 (C): N 119.490 119.490 121.359 -1.869 RESID 66 (C): HA 4.224 4.224 4.389 -0.165 RESID 66 (C): CA 55.125 55.125 57.469 -2.344 RESID 66 (C): CB 37.198 37.198 27.132 10.066 RESID 66 (C): H 7.601 7.601 7.706 -0.105 RESID 67 (P): HA 4.437 4.437 4.348 0.089 RESID 67 (P): CA 62.458 62.458 62.348 0.110 RESID 67 (P): CB 33.668 33.668 32.031 1.637 RESID 68 (C): N 112.961 112.961 117.022 -4.061 RESID 68 (C): HA 4.328 4.328 4.882 -0.554 RESID 68 (C): CA 56.386 56.386 56.942 -0.556 RESID 68 (C): CB 42.435 42.435 29.684 12.751 RESID 68 (C): H 8.424 8.424 8.397 0.027 RESID 69 (F): N 118.787 118.787 119.778 -0.991 RESID 69 (F): HA 5.831 5.831 5.916 -0.085 RESID 69 (F): CA 57.124 57.124 56.517 0.607 RESID 69 (F): CB 42.551 42.551 40.907 1.644 RESID 69 (F): H 8.799 8.799 9.212 -0.413 RESID 70 (H): N 123.887 123.887 124.193 -0.306 RESID 70 (H): HA 4.968 4.968 4.850 0.118 RESID 70 (H): CA 57.755 57.755 55.983 1.772 RESID 70 (H): CB 33.828 33.828 31.901 1.927 RESID 70 (H): H 9.441 9.441 9.709 -0.268 RESID 71 (Q): HA 3.733 3.733 4.055 -0.322 RESID 71 (Q): CA 56.512 56.512 56.503 0.009 RESID 71 (Q): CB 26.732 26.732 27.420 -0.688 RESID 72 (G): N 104.219 104.219 103.400 0.819 RESID 72 (G): CA 45.486 45.486 45.151 0.334 RESID 72 (G): H 8.665 8.665 8.570 0.095 RESID 73 (K): N 122.208 122.208 121.816 0.392 RESID 73 (K): HA 4.670 4.670 4.536 0.134 RESID 73 (K): CA 54.931 54.931 55.347 -0.416 RESID 73 (K): CB 35.124 35.124 34.215 0.909 RESID 73 (K): H 7.951 7.951 7.813 0.138 RESID 74 (E): N 122.599 122.599 120.869 1.730 RESID 74 (E): HA 4.322 4.322 5.133 -0.811 RESID 74 (E): CA 55.614 55.614 55.743 -0.129 RESID 74 (E): CB 31.797 31.797 30.761 1.036 RESID 74 (E): H 8.216 8.216 8.397 -0.181 RESID 75 (Y): N 124.173 124.173 122.227 1.946 RESID 75 (Y): HA 4.431 4.431 5.013 -0.582 RESID 75 (Y): CA 57.231 57.231 56.492 0.739 RESID 75 (Y): CB 41.874 41.874 42.706 -0.832 RESID 75 (Y): H 8.937 8.937 9.513 -0.576 RESID 76 (A): N 124.606 124.606 121.111 3.495 RESID 76 (A): HA 4.357 4.357 4.828 -0.471 RESID 76 (A): CA 49.933 49.933 48.850 1.083 RESID 76 (A): CB 17.807 17.807 19.808 -2.001 RESID 76 (A): H 8.676 8.676 9.894 -1.218 RESID 77 (P): HA 3.854 3.854 4.019 -0.165 RESID 77 (P): CA 63.884 63.884 63.575 0.309 RESID 77 (P): CB 31.167 31.167 31.199 -0.032 RESID 78 (G): N 113.317 113.317 114.487 -1.170 RESID 78 (G): CA 44.966 44.966 44.977 -0.011 RESID 78 (G): H 9.487 9.487 8.576 0.911 RESID 79 (E): N 120.804 120.804 121.706 -0.902 RESID 79 (E): HA 4.486 4.486 4.498 -0.012 RESID 79 (E): CA 57.610 57.610 56.230 1.380 RESID 79 (E): CB 31.261 31.261 30.934 0.327 RESID 79 (E): H 8.254 8.254 7.755 0.499 RESID 80 (T): N 110.916 110.916 117.838 -6.922 RESID 80 (T): HA 5.752 5.752 5.536 0.216 RESID 80 (T): CA 59.984 59.984 59.970 0.014 RESID 80 (T): CB 72.217 72.217 70.457 1.760 RESID 80 (T): H 8.132 8.132 8.365 -0.233 RESID 81 (V): N 117.320 117.320 117.578 -0.258 RESID 81 (V): HA 4.204 4.204 4.580 -0.376 RESID 81 (V): CA 59.688 59.688 59.570 0.118 RESID 81 (V): CB 35.482 35.482 35.084 0.398 RESID 81 (V): H 8.459 8.459 9.055 -0.596 RESID 82 (K): N 123.511 123.511 124.499 -0.988 RESID 82 (K): HA 4.811 4.811 4.536 0.275 RESID 82 (K): CA 54.855 54.855 55.527 -0.672 RESID 82 (K): CB 33.297 33.297 33.133 0.164 RESID 82 (K): H 8.017 8.017 8.388 -0.371 RESID 83 (I): N 125.653 125.653 126.457 -0.804 RESID 83 (I): HA 3.995 3.995 4.203 -0.208 RESID 83 (I): CA 60.858 60.858 60.540 0.318 RESID 83 (I): CB 38.347 38.347 40.349 -2.002 RESID 83 (I): H 8.039 8.039 9.189 -1.150 RESID 84 (G): CA 47.357 47.357 45.783 1.574 RESID 85 (C): N 122.743 122.743 114.621 8.122 RESID 85 (C): HA 4.929 4.929 3.881 1.048 RESID 85 (C): CA 58.558 58.558 59.998 -1.440 RESID 85 (C): CB 37.971 37.971 26.276 11.695 RESID 85 (C): H 8.522 8.522 8.389 0.133 RESID 86 (N): N 121.768 121.768 122.267 -0.499 RESID 86 (N): HA 4.923 4.923 5.433 -0.510 RESID 86 (N): CA 53.858 53.858 53.021 0.837 RESID 86 (N): CB 41.629 41.629 40.477 1.152 RESID 86 (N): H 8.165 8.165 8.194 -0.029 RESID 87 (T): N 115.576 115.576 121.947 -6.371 RESID 87 (T): HA 4.613 4.613 5.071 -0.458 RESID 87 (T): CA 62.341 62.341 62.442 -0.101 RESID 87 (T): CB 70.460 70.460 70.919 -0.459 RESID 87 (T): H 8.250 8.250 8.607 -0.357 RESID 88 (C): N 124.212 124.212 124.861 -0.649 RESID 88 (C): HA 5.544 5.544 5.539 0.005 RESID 88 (C): CA 54.867 54.867 57.679 -2.812 RESID 88 (C): CB 50.459 50.459 32.035 18.424 RESID 88 (C): H 9.054 9.054 9.004 0.050 RESID 89 (V): N 122.162 122.162 122.251 -0.089 RESID 89 (V): HA 5.046 5.046 5.413 -0.367 RESID 89 (V): CA 59.590 59.590 59.388 0.202 RESID 89 (V): CB 35.195 35.195 36.436 -1.241 RESID 89 (V): H 8.888 8.888 8.352 0.536 RESID 90 (C): N 128.312 128.312 127.743 0.569 RESID 90 (C): HA 4.170 4.170 3.864 0.306 RESID 90 (C): CA 54.727 54.727 59.000 -4.273 RESID 90 (C): CB 36.915 36.915 24.271 12.644 RESID 90 (C): H 8.382 8.382 8.360 0.022 RESID 91 (R): N 132.067 132.067 125.820 6.247 RESID 91 (R): HA 4.309 4.309 4.562 -0.253 RESID 91 (R): CA 56.304 56.304 54.843 1.461 RESID 91 (R): CB 32.883 32.883 33.884 -1.001 RESID 91 (R): H 9.051 9.051 9.093 -0.042 RESID 92 (D): N 128.437 128.437 124.454 3.983 RESID 92 (D): HA 4.204 4.204 4.333 -0.129 RESID 92 (D): CA 55.745 55.745 55.223 0.522 RESID 92 (D): CB 39.142 39.142 39.504 -0.362 RESID 92 (D): H 9.328 9.328 8.939 0.389 RESID 93 (R): N 108.225 108.225 112.448 -4.223 RESID 93 (R): HA 3.274 3.274 3.658 -0.384 RESID 93 (R): CA 58.401 58.401 57.851 0.550 RESID 93 (R): CB 28.561 28.561 29.900 -1.339 RESID 93 (R): H 8.607 8.607 8.516 0.091 RESID 94 (K): N 121.587 121.587 118.169 3.418 RESID 94 (K): HA 4.524 4.524 4.581 -0.057 RESID 94 (K): CA 53.875 53.875 54.572 -0.697 RESID 94 (K): CB 36.106 36.106 35.492 0.614 RESID 94 (K): H 7.712 7.712 7.411 0.301 RESID 95 (W): N 120.035 120.035 122.935 -2.900 RESID 95 (W): HA 4.812 4.812 5.035 -0.223 RESID 95 (W): CA 55.886 55.886 57.338 -1.452 RESID 95 (W): CB 30.257 30.257 30.379 -0.122 RESID 95 (W): H 8.366 8.366 8.611 -0.245 RESID 96 (N): N 125.356 125.356 122.933 2.423 RESID 96 (N): HA 5.068 5.068 5.018 0.050 RESID 96 (N): CA 52.832 52.832 52.163 0.669 RESID 96 (N): CB 39.532 39.532 40.228 -0.696 RESID 96 (N): H 9.268 9.268 9.200 0.068 RESID 97 (C): HA 5.712 5.712 5.138 0.574 RESID 97 (C): CA 55.808 55.808 58.721 -2.913 RESID 97 (C): CB 47.903 47.903 28.081 19.822 RESID 98 (T): N 112.700 112.700 119.660 -6.960 RESID 98 (T): HA 4.183 4.183 3.983 0.200 RESID 98 (T): CA 62.852 62.852 65.251 -2.399 RESID 98 (T): CB 70.176 70.176 68.638 1.538 RESID 98 (T): H 8.221 8.221 8.786 -0.565 RESID 99 (D): N 120.286 120.286 115.615 4.671 RESID 99 (D): HA 4.649 4.649 4.472 0.177 RESID 99 (D): CA 52.707 52.707 55.107 -2.400 RESID 99 (D): CB 40.809 40.809 39.032 1.777 RESID 99 (D): H 8.038 8.038 8.186 -0.148 RESID 100 (H): N 120.257 120.257 114.956 5.301 RESID 100 (H): HA 4.655 4.655 4.500 0.155 RESID 100 (H): CA 55.554 55.554 54.959 0.595 RESID 100 (H): CB 30.875 30.875 30.141 0.734 RESID 100 (H): H 8.654 8.654 7.814 0.840 RESID 101 (V): N 123.478 123.478 122.327 1.151 RESID 101 (V): HA 3.982 3.982 3.979 0.003 RESID 101 (V): CA 62.929 62.929 62.995 -0.066 RESID 101 (V): CB 31.843 31.843 33.011 -1.168 RESID 101 (V): H 8.687 8.687 8.218 0.469 RESID 102 (C): N 125.981 125.981 127.568 -1.587 RESID 102 (C): HA 4.844 4.844 4.381 0.463 RESID 102 (C): CA 52.964 52.964 58.178 -5.214 RESID 102 (C): CB 37.591 37.591 25.149 12.442 RESID 102 (C): H 8.700 8.700 8.608 0.092 N HA C CA CB H RESID 3 (M): ----- -0.084 ----- 0.148 -2.517 ----- RESID 6 (C): 6.691 ----- ----- ----- ----- -0.400 RESID 8 (P): ----- 0.273 ----- -0.718 -0.553 ----- RESID 9 (P): ----- 0.129 ----- 1.260 1.078 ----- RESID 10 (M): 3.647 -0.350 ----- 2.037 -0.162 0.364 RESID 11 (V): -4.087 0.002 ----- -1.681 1.748 0.847 RESID 12 (K): -2.842 -0.318 ----- 0.635 -0.239 -0.061 RESID 13 (L): 6.004 -0.338 ----- -0.260 -1.024 0.334 RESID 14 (V): 9.019 -0.280 ----- 1.624 -2.414 0.488 RESID 15 (C): 7.664 -0.641 ----- -0.930 14.481 0.214 RESID 16 (P): ----- 0.207 ----- -0.831 -0.272 ----- RESID 17 (A): 3.299 0.055 ----- -0.692 0.260 0.361 RESID 18 (D): -1.729 -0.160 ----- 0.311 -0.391 -0.007 RESID 19 (N): 0.254 0.082 ----- -0.501 1.173 -0.500 RESID 20 (L): ----- -0.349 ----- 0.762 -0.414 ----- RESID 21 (R): -3.165 0.039 ----- -0.851 -0.940 -0.030 RESID 22 (A): 0.633 -0.020 ----- -0.413 1.260 -0.723 RESID 23 (E): -3.335 0.127 ----- 0.141 ----- -0.144 RESID 25 (L): ----- -0.363 ----- 1.448 -1.709 ----- RESID 26 (E): 1.054 ----- ----- ----- ----- -0.181 RESID 28 (T): ----- ----- ----- ----- 0.594 ----- RESID 29 (K): 6.271 0.433 ----- -1.255 1.266 0.320 RESID 30 (T): -0.300 0.783 ----- -1.134 1.330 1.355 RESID 31 (C): -6.592 -0.069 ----- -2.326 10.768 -0.747 RESID 32 (Q): -1.063 -0.126 ----- 0.991 -0.219 0.473 RESID 33 (N): 0.655 -0.153 ----- -0.755 -0.299 0.153 RESID 34 (Y): -2.138 -0.276 ----- 1.935 0.681 -1.285 RESID 35 (D): -3.241 0.124 ----- 0.118 -0.444 -0.246 RESID 36 (L): 1.056 -0.175 ----- 1.050 -1.489 0.392 RESID 37 (E): 4.823 0.029 ----- -0.491 0.121 0.159 RESID 39 (M): ----- -0.018 ----- -1.597 -1.628 ----- RESID 40 (S): -1.919 -0.087 ----- -0.606 2.064 -0.309 RESID 41 (M): ----- 0.361 ----- -2.714 ----- ----- RESID 42 (G): 3.873 ----- ----- 0.345 ----- -0.393 RESID 43 (C): 8.734 0.386 ----- ----- 13.506 0.126 RESID 44 (V): ----- -0.148 ----- 1.345 -1.772 ----- RESID 45 (S): 7.011 -0.196 ----- -0.008 0.783 0.120 RESID 46 (G): -4.676 ----- ----- 0.766 ----- 0.263 RESID 47 (C): 1.427 -0.488 ----- -0.876 13.388 0.139 RESID 48 (L): 1.733 -0.079 ----- 0.562 -0.687 0.907 RESID 49 (C): 0.810 -0.219 ----- -3.224 8.997 0.639 RESID 52 (G): ----- ----- ----- -0.499 ----- ----- RESID 53 (M): -0.243 -0.144 ----- -0.376 1.143 1.102 RESID 54 (V): -1.535 -0.190 ----- -0.305 0.427 0.106 RESID 55 (R): -2.078 0.444 ----- -0.865 0.892 0.274 RESID 56 (H): 2.644 -0.071 ----- 2.661 2.381 -0.279 RESID 57 (E): -2.159 -0.349 ----- 0.152 -0.716 -0.424 RESID 58 (N): 3.075 -0.028 ----- -0.329 0.572 0.146 RESID 59 (R): -0.696 0.081 ----- -0.463 -0.032 -0.046 RESID 60 (C): -4.128 0.150 ----- -3.526 14.504 -0.082 RESID 61 (V): 0.079 0.036 ----- -0.871 0.769 0.874 RESID 62 (A): 2.080 -0.282 ----- 0.188 -1.032 0.059 RESID 63 (L): -1.141 -0.157 ----- -0.093 0.338 -0.205 RESID 64 (E): -1.651 0.044 ----- -0.114 -0.493 0.134 RESID 65 (R): -0.225 -0.153 ----- -0.784 -1.914 0.411 RESID 66 (C): -1.869 -0.165 ----- -2.344 10.066 -0.105 RESID 67 (P): ----- 0.089 ----- 0.110 1.637 ----- RESID 68 (C): -4.061 -0.554 ----- -0.556 12.751 0.027 RESID 69 (F): -0.991 -0.085 ----- 0.607 1.644 -0.413 RESID 70 (H): -0.306 0.118 ----- 1.772 1.927 -0.268 RESID 71 (Q): ----- -0.322 ----- 0.009 -0.688 ----- RESID 72 (G): 0.819 ----- ----- 0.334 ----- 0.095 RESID 73 (K): 0.392 0.134 ----- -0.416 0.909 0.138 RESID 74 (E): 1.730 -0.811 ----- -0.129 1.036 -0.181 RESID 75 (Y): 1.946 -0.582 ----- 0.739 -0.832 -0.576 RESID 76 (A): 3.495 -0.471 ----- 1.083 -2.001 -1.218 RESID 77 (P): ----- -0.165 ----- 0.309 -0.032 ----- RESID 78 (G): -1.170 ----- ----- -0.011 ----- 0.911 RESID 79 (E): -0.902 -0.012 ----- 1.380 0.327 0.499 RESID 80 (T): -6.922 0.216 ----- 0.014 1.760 -0.233 RESID 81 (V): -0.258 -0.376 ----- 0.118 0.398 -0.596 RESID 82 (K): -0.988 0.275 ----- -0.672 0.164 -0.371 RESID 83 (I): -0.804 -0.208 ----- 0.318 -2.002 -1.150 RESID 84 (G): ----- ----- ----- 1.574 ----- ----- RESID 85 (C): 8.122 1.048 ----- -1.440 11.695 0.133 RESID 86 (N): -0.499 -0.510 ----- 0.837 1.152 -0.029 RESID 87 (T): -6.371 -0.458 ----- -0.101 -0.459 -0.357 RESID 88 (C): -0.649 0.005 ----- -2.812 18.424 0.050 RESID 89 (V): -0.089 -0.367 ----- 0.202 -1.241 0.536 RESID 90 (C): 0.569 0.306 ----- -4.273 12.644 0.022 RESID 91 (R): 6.247 -0.253 ----- 1.461 -1.001 -0.042 RESID 92 (D): 3.983 -0.129 ----- 0.522 -0.362 0.389 RESID 93 (R): -4.223 -0.384 ----- 0.550 -1.339 0.091 RESID 94 (K): 3.418 -0.057 ----- -0.697 0.614 0.301 RESID 95 (W): -2.900 -0.223 ----- -1.452 -0.122 -0.245 RESID 96 (N): 2.423 0.050 ----- 0.669 -0.696 0.068 RESID 97 (C): ----- 0.574 ----- -2.913 19.822 ----- RESID 98 (T): -6.960 0.200 ----- -2.399 1.538 -0.565 RESID 99 (D): 4.671 0.177 ----- -2.400 1.777 -0.148 RESID 100 (H): 5.301 0.155 ----- 0.595 0.734 0.840 RESID 101 (V): 1.151 0.003 ----- -0.066 -1.168 0.469 RESID 102 (C): -1.587 0.463 ----- -5.214 12.442 0.092 DATA CS_STAT_INFO N RMS: 3.710 ppm Count: 76 Average Difference: -0.478 +/- 3.703 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 96 Average Difference: 0.021 +/- 0.331 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: 1.417 ppm Count: 89 Average Difference: 0.293 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 5.512 ppm Count: 83 Average Difference: -2.100 +/- 5.127 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 76 Average Difference: -0.038 +/- 0.492 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.314 4.314 4.271 0.043 RESID 2 (A): CA 52.571 52.571 52.017 0.554 RESID 2 (A): CB 19.315 19.315 19.456 -0.141 RESID 3 (M): HA 4.438 4.438 4.515 -0.077 RESID 3 (M): CA 55.752 55.752 54.782 0.970 RESID 3 (M): CB 32.785 32.785 33.203 -0.417 RESID 6 (C): N 123.547 123.547 121.071 2.476 RESID 6 (C): H 8.184 8.184 8.430 -0.246 RESID 8 (P): HA 4.565 4.565 4.303 0.262 RESID 8 (P): CA 62.078 62.078 62.798 -0.720 RESID 8 (P): CB 30.636 30.636 31.351 -0.715 RESID 9 (P): HA 4.564 4.564 4.528 0.036 RESID 9 (P): CA 64.007 64.007 62.315 1.692 RESID 9 (P): CB 33.632 33.632 32.750 0.882 RESID 10 (M): N 123.176 123.176 120.790 2.386 RESID 10 (M): HA 4.346 4.346 4.691 -0.345 RESID 10 (M): CA 57.932 57.932 55.887 2.045 RESID 10 (M): CB 33.859 33.859 34.117 -0.258 RESID 10 (M): H 8.759 8.759 8.581 0.178 RESID 11 (V): N 116.266 116.266 119.614 -3.348 RESID 11 (V): HA 4.301 4.301 4.301 -0.000 RESID 11 (V): CA 59.732 59.732 61.221 -1.489 RESID 11 (V): CB 35.145 35.145 33.214 1.931 RESID 11 (V): H 8.855 8.855 7.646 1.209 RESID 12 (K): N 125.383 125.383 127.291 -1.908 RESID 12 (K): HA 4.371 4.371 4.770 -0.399 RESID 12 (K): CA 56.715 56.715 56.189 0.526 RESID 12 (K): CB 33.170 33.170 33.337 -0.167 RESID 12 (K): H 8.448 8.448 8.517 -0.069 RESID 13 (L): N 132.136 132.136 122.111 10.025 RESID 13 (L): HA 4.549 4.549 4.926 -0.377 RESID 13 (L): CA 54.112 54.112 54.390 -0.278 RESID 13 (L): CB 43.288 43.288 45.080 -1.792 RESID 13 (L): H 9.145 9.145 9.192 -0.047 RESID 14 (V): N 127.590 127.590 116.236 11.354 RESID 14 (V): HA 4.149 4.149 4.526 -0.377 RESID 14 (V): CA 61.132 61.132 59.334 1.798 RESID 14 (V): CB 32.365 32.365 35.443 -3.078 RESID 14 (V): H 8.578 8.578 7.865 0.713 RESID 15 (C): N 129.201 129.201 122.672 6.529 RESID 15 (C): HA 4.291 4.291 4.822 -0.531 RESID 15 (C): CA 56.014 56.014 56.163 -0.149 RESID 15 (C): CB 40.082 40.082 26.188 13.894 RESID 15 (C): H 8.643 8.643 8.600 0.043 RESID 16 (P): HA 4.497 4.497 4.300 0.197 RESID 16 (P): CA 62.350 62.350 63.314 -0.964 RESID 16 (P): CB 32.151 32.151 32.366 -0.215 RESID 17 (A): N 124.507 124.507 121.207 3.300 RESID 17 (A): HA 4.120 4.120 4.084 0.036 RESID 17 (A): CA 53.417 53.417 53.975 -0.558 RESID 17 (A): CB 18.882 18.882 18.614 0.268 RESID 17 (A): H 8.553 8.553 8.201 0.352 RESID 18 (D): N 114.322 114.322 117.112 -2.790 RESID 18 (D): HA 4.505 4.505 4.635 -0.130 RESID 18 (D): CA 53.654 53.654 53.156 0.499 RESID 18 (D): CB 40.387 40.387 40.748 -0.361 RESID 18 (D): H 8.116 8.116 8.009 0.107 RESID 19 (N): N 115.834 115.834 116.338 -0.504 RESID 19 (N): HA 4.656 4.656 4.449 0.207 RESID 19 (N): CA 53.230 53.230 53.354 -0.124 RESID 19 (N): CB 38.076 38.076 37.973 0.103 RESID 19 (N): H 7.669 7.669 8.253 -0.584 RESID 20 (L): HA 4.287 4.287 4.415 -0.128 RESID 20 (L): CA 55.807 55.807 55.711 0.096 RESID 20 (L): CB 41.758 41.758 41.063 0.695 RESID 21 (R): N 117.867 117.867 120.510 -2.643 RESID 21 (R): HA 4.303 4.303 4.008 0.295 RESID 21 (R): CA 55.632 55.632 57.508 -1.876 RESID 21 (R): CB 29.732 29.732 30.219 -0.487 RESID 21 (R): H 7.897 7.897 8.227 -0.330 RESID 22 (A): N 123.746 123.746 119.852 3.894 RESID 22 (A): HA 4.215 4.215 4.467 -0.252 RESID 22 (A): CA 52.261 52.261 50.907 1.354 RESID 22 (A): CB 20.466 20.466 21.363 -0.897 RESID 22 (A): H 7.345 7.345 7.736 -0.391 RESID 23 (E): N 119.157 119.157 117.848 1.309 RESID 23 (E): HA 4.542 4.542 4.515 0.027 RESID 23 (E): CA 56.544 56.544 56.077 0.467 RESID 23 (E): H 8.061 8.061 8.767 -0.706 RESID 25 (L): HA 4.315 4.315 4.336 -0.021 RESID 25 (L): CA 55.313 55.313 54.597 0.716 RESID 25 (L): CB 42.152 42.152 42.797 -0.645 RESID 26 (E): N 121.770 121.770 118.366 3.404 RESID 26 (E): H 8.165 8.165 8.622 -0.457 RESID 28 (T): CB 70.366 70.366 69.972 0.393 RESID 29 (K): N 128.269 128.269 122.132 6.137 RESID 29 (K): HA 5.059 5.059 4.499 0.560 RESID 29 (K): CA 54.874 54.874 55.775 -0.901 RESID 29 (K): CB 34.598 34.598 33.565 1.033 RESID 29 (K): H 8.762 8.762 8.249 0.513 RESID 30 (T): N 116.019 116.019 114.448 1.571 RESID 30 (T): HA 5.450 5.450 4.786 0.664 RESID 30 (T): CA 58.958 58.958 60.669 -1.712 RESID 30 (T): CB 72.724 72.724 72.015 0.709 RESID 30 (T): H 9.410 9.410 7.933 1.477 RESID 31 (C): N 115.821 115.821 121.338 -5.517 RESID 31 (C): HA 4.376 4.376 4.177 0.199 RESID 31 (C): CA 57.480 57.480 62.355 -4.875 RESID 31 (C): CB 36.316 36.316 26.283 10.033 RESID 31 (C): H 8.587 8.587 9.308 -0.721 RESID 32 (Q): N 115.926 115.926 117.507 -1.581 RESID 32 (Q): HA 4.127 4.127 4.267 -0.140 RESID 32 (Q): CA 58.102 58.102 58.456 -0.354 RESID 32 (Q): CB 29.341 29.341 28.550 0.791 RESID 32 (Q): H 8.303 8.303 8.511 -0.208 RESID 33 (N): N 117.107 117.107 116.029 1.078 RESID 33 (N): HA 4.760 4.760 4.898 -0.138 RESID 33 (N): CA 51.927 51.927 52.815 -0.888 RESID 33 (N): CB 39.325 39.325 39.635 -0.310 RESID 33 (N): H 7.925 7.925 8.126 -0.201 RESID 34 (Y): N 120.190 120.190 120.241 -0.051 RESID 34 (Y): HA 3.885 3.885 4.173 -0.288 RESID 34 (Y): CA 63.779 63.779 61.443 2.336 RESID 34 (Y): CB 39.078 39.078 38.616 0.462 RESID 34 (Y): H 7.310 7.310 8.488 -1.178 RESID 35 (D): N 113.579 113.579 116.716 -3.137 RESID 35 (D): HA 4.507 4.507 4.745 -0.238 RESID 35 (D): CA 54.482 54.482 54.248 0.234 RESID 35 (D): CB 41.078 41.078 41.901 -0.823 RESID 35 (D): H 8.291 8.291 8.583 -0.292 RESID 36 (L): N 120.878 120.878 120.826 0.052 RESID 36 (L): HA 4.406 4.406 4.631 -0.225 RESID 36 (L): CA 53.959 53.959 53.526 0.433 RESID 36 (L): CB 42.569 42.569 43.860 -1.291 RESID 36 (L): H 7.787 7.787 7.505 0.282 RESID 37 (E): N 122.509 122.509 122.616 -0.107 RESID 37 (E): HA 4.120 4.120 4.082 0.038 RESID 37 (E): CA 56.295 56.295 57.593 -1.298 RESID 37 (E): CB 30.252 30.252 30.047 0.205 RESID 37 (E): H 8.490 8.490 8.393 0.097 RESID 39 (M): HA 4.588 4.588 5.028 -0.440 RESID 39 (M): CA 54.180 54.180 54.543 -0.363 RESID 39 (M): CB 31.754 31.754 34.653 -2.899 RESID 40 (S): N 118.194 118.194 115.055 3.139 RESID 40 (S): HA 4.288 4.288 4.045 0.243 RESID 40 (S): CA 58.207 58.207 58.896 -0.689 RESID 40 (S): CB 63.324 63.324 63.127 0.197 RESID 40 (S): H 8.374 8.374 8.595 -0.221 RESID 41 (M): HA 4.677 4.677 4.244 0.433 RESID 41 (M): CA 54.482 54.482 56.824 -2.342 RESID 42 (G): N 111.120 111.120 111.761 -0.641 RESID 42 (G): CA 45.423 45.423 44.989 0.434 RESID 42 (G): H 8.035 8.035 7.636 0.399 RESID 43 (C): N 126.270 126.270 121.831 4.439 RESID 43 (C): HA 4.556 4.556 4.320 0.236 RESID 43 (C): CB 38.600 38.600 24.323 14.277 RESID 43 (C): H 8.463 8.463 8.662 -0.199 RESID 44 (V): HA 4.218 4.218 4.280 -0.062 RESID 44 (V): CA 62.334 62.334 61.123 1.211 RESID 44 (V): CB 34.050 34.050 35.457 -1.407 RESID 45 (S): N 126.084 126.084 122.842 3.242 RESID 45 (S): HA 4.528 4.528 4.807 -0.279 RESID 45 (S): CA 59.211 59.211 58.303 0.908 RESID 45 (S): CB 64.191 64.191 64.993 -0.802 RESID 45 (S): H 8.484 8.484 8.381 0.103 RESID 46 (G): N 107.758 107.758 109.225 -1.467 RESID 46 (G): CA 45.758 45.758 45.549 0.209 RESID 46 (G): H 8.516 8.516 8.826 -0.310 RESID 47 (C): N 120.532 120.532 119.125 1.407 RESID 47 (C): HA 5.227 5.227 5.763 -0.536 RESID 47 (C): CA 54.413 54.413 56.359 -1.946 RESID 47 (C): CB 41.276 41.276 28.339 12.937 RESID 47 (C): H 8.554 8.554 8.513 0.041 RESID 48 (L): N 125.794 125.794 124.129 1.665 RESID 48 (L): HA 4.686 4.686 4.900 -0.214 RESID 48 (L): CA 53.774 53.774 52.607 1.167 RESID 48 (L): CB 45.572 45.572 46.617 -1.045 RESID 48 (L): H 9.410 9.410 8.355 1.055 RESID 49 (C): N 119.162 119.162 118.934 0.228 RESID 49 (C): HA 4.522 4.522 4.600 -0.078 RESID 49 (C): CA 54.090 54.090 57.312 -3.223 RESID 49 (C): CB 36.633 36.633 26.094 10.539 RESID 49 (C): H 9.188 9.188 8.723 0.465 RESID 52 (G): CA 44.936 44.936 45.083 -0.147 RESID 53 (M): N 118.736 118.736 117.866 0.870 RESID 53 (M): HA 5.043 5.043 5.030 0.013 RESID 53 (M): CA 54.425 54.425 52.834 1.591 RESID 53 (M): CB 37.090 37.090 36.042 1.048 RESID 53 (M): H 8.297 8.297 7.719 0.578 RESID 54 (V): N 113.319 113.319 113.818 -0.499 RESID 54 (V): HA 4.576 4.576 4.763 -0.187 RESID 54 (V): CA 58.879 58.879 58.422 0.457 RESID 54 (V): CB 35.361 35.361 34.510 0.851 RESID 54 (V): H 9.126 9.126 8.234 0.892 RESID 55 (R): N 122.532 122.532 118.831 3.701 RESID 55 (R): HA 4.980 4.980 4.866 0.114 RESID 55 (R): CA 55.602 55.602 55.180 0.422 RESID 55 (R): CB 31.287 31.287 31.762 -0.475 RESID 55 (R): H 8.490 8.490 8.627 -0.137 RESID 56 (H): N 126.203 126.203 124.314 1.889 RESID 56 (H): HA 4.858 4.858 4.836 0.022 RESID 56 (H): CA 56.971 56.971 54.907 2.064 RESID 56 (H): CB 34.758 34.758 32.458 2.300 RESID 56 (H): H 9.100 9.100 9.504 -0.404 RESID 57 (E): N 125.530 125.530 128.613 -3.083 RESID 57 (E): HA 3.563 3.563 3.833 -0.270 RESID 57 (E): CA 57.676 57.676 57.552 0.124 RESID 57 (E): CB 26.921 26.921 27.451 -0.530 RESID 57 (E): H 8.953 8.953 9.275 -0.322 RESID 58 (N): N 114.182 114.182 111.994 2.188 RESID 58 (N): HA 4.407 4.407 4.311 0.096 RESID 58 (N): CA 53.973 53.973 54.579 -0.606 RESID 58 (N): CB 38.074 38.074 38.355 -0.281 RESID 58 (N): H 8.687 8.687 8.603 0.084 RESID 59 (R): N 118.232 118.232 118.086 0.146 RESID 59 (R): HA 4.750 4.750 4.654 0.096 RESID 59 (R): CA 54.554 54.554 54.956 -0.403 RESID 59 (R): CB 33.324 33.324 33.452 -0.128 RESID 59 (R): H 8.027 8.027 8.207 -0.180 RESID 60 (C): N 117.965 117.965 122.751 -4.786 RESID 60 (C): HA 5.477 5.477 5.397 0.080 RESID 60 (C): CA 53.980 53.980 57.890 -3.910 RESID 60 (C): CB 40.976 40.976 27.346 13.630 RESID 60 (C): H 8.703 8.703 8.651 0.052 RESID 61 (V): N 119.418 119.418 119.923 -0.505 RESID 61 (V): HA 4.625 4.625 4.427 0.198 RESID 61 (V): CA 58.996 58.996 59.245 -0.249 RESID 61 (V): CB 36.362 36.362 35.296 1.066 RESID 61 (V): H 9.671 9.671 8.277 1.394 RESID 62 (A): N 125.768 125.768 124.025 1.743 RESID 62 (A): HA 4.356 4.356 4.486 -0.130 RESID 62 (A): CA 52.418 52.418 52.222 0.196 RESID 62 (A): CB 18.618 18.618 19.941 -1.323 RESID 62 (A): H 8.552 8.552 8.314 0.238 RESID 63 (L): N 123.359 123.359 122.471 0.888 RESID 63 (L): HA 3.782 3.782 3.861 -0.079 RESID 63 (L): CA 58.182 58.182 58.195 -0.013 RESID 63 (L): CB 42.411 42.411 40.786 1.625 RESID 63 (L): H 7.979 7.979 8.565 -0.586 RESID 64 (E): N 113.695 113.695 113.650 0.045 RESID 64 (E): HA 4.025 4.025 3.990 0.035 RESID 64 (E): CA 58.502 58.502 58.418 0.084 RESID 64 (E): CB 28.267 28.267 28.604 -0.337 RESID 64 (E): H 8.950 8.950 8.695 0.255 RESID 65 (R): N 118.469 118.469 117.543 0.926 RESID 65 (R): HA 4.245 4.245 4.451 -0.206 RESID 65 (R): CA 54.554 54.554 55.564 -1.010 RESID 65 (R): CB 29.158 29.158 30.534 -1.376 RESID 65 (R): H 8.153 8.153 7.976 0.177 RESID 66 (C): N 119.490 119.490 120.254 -0.764 RESID 66 (C): HA 4.224 4.224 4.234 -0.010 RESID 66 (C): CA 55.125 55.125 58.789 -3.664 RESID 66 (C): CB 37.198 37.198 26.078 11.120 RESID 66 (C): H 7.601 7.601 7.489 0.112 RESID 67 (P): HA 4.437 4.437 4.263 0.174 RESID 67 (P): CA 62.458 62.458 62.097 0.361 RESID 67 (P): CB 33.668 33.668 32.013 1.655 RESID 68 (C): N 112.961 112.961 118.912 -5.951 RESID 68 (C): HA 4.328 4.328 4.408 -0.080 RESID 68 (C): CA 56.386 56.386 57.681 -1.296 RESID 68 (C): CB 42.435 42.435 29.690 12.745 RESID 68 (C): H 8.424 8.424 8.759 -0.335 RESID 69 (F): N 118.787 118.787 120.000 -1.213 RESID 69 (F): HA 5.831 5.831 5.845 -0.014 RESID 69 (F): CA 57.124 57.124 56.672 0.452 RESID 69 (F): CB 42.551 42.551 41.675 0.876 RESID 69 (F): H 8.799 8.799 8.849 -0.050 RESID 70 (H): N 123.887 123.887 124.320 -0.433 RESID 70 (H): HA 4.968 4.968 4.885 0.083 RESID 70 (H): CA 57.755 57.755 56.353 1.402 RESID 70 (H): CB 33.828 33.828 32.539 1.289 RESID 70 (H): H 9.441 9.441 9.766 -0.325 RESID 71 (Q): HA 3.733 3.733 4.089 -0.356 RESID 71 (Q): CA 56.512 56.512 56.796 -0.284 RESID 71 (Q): CB 26.732 26.732 27.045 -0.313 RESID 72 (G): N 104.219 104.219 102.668 1.551 RESID 72 (G): CA 45.486 45.486 45.169 0.317 RESID 72 (G): H 8.665 8.665 8.531 0.134 RESID 73 (K): N 122.208 122.208 121.961 0.247 RESID 73 (K): HA 4.670 4.670 4.580 0.090 RESID 73 (K): CA 54.931 54.931 54.532 0.399 RESID 73 (K): CB 35.124 35.124 34.441 0.683 RESID 73 (K): H 7.951 7.951 8.042 -0.091 RESID 74 (E): N 122.599 122.599 122.627 -0.028 RESID 74 (E): HA 4.322 4.322 5.235 -0.913 RESID 74 (E): CA 55.614 55.614 55.424 0.190 RESID 74 (E): CB 31.797 31.797 31.216 0.581 RESID 74 (E): H 8.216 8.216 8.524 -0.308 RESID 75 (Y): N 124.173 124.173 125.323 -1.150 RESID 75 (Y): HA 4.431 4.431 4.829 -0.398 RESID 75 (Y): CA 57.231 57.231 56.654 0.577 RESID 75 (Y): CB 41.874 41.874 41.752 0.122 RESID 75 (Y): H 8.937 8.937 9.442 -0.505 RESID 76 (A): N 124.606 124.606 121.119 3.487 RESID 76 (A): HA 4.357 4.357 4.655 -0.298 RESID 76 (A): CA 49.933 49.933 49.318 0.615 RESID 76 (A): CB 17.807 17.807 19.226 -1.419 RESID 76 (A): H 8.676 8.676 8.635 0.041 RESID 77 (P): HA 3.854 3.854 4.008 -0.154 RESID 77 (P): CA 63.884 63.884 63.555 0.329 RESID 77 (P): CB 31.167 31.167 31.275 -0.108 RESID 78 (G): N 113.317 113.317 112.982 0.335 RESID 78 (G): CA 44.966 44.966 45.049 -0.083 RESID 78 (G): H 9.487 9.487 8.858 0.629 RESID 79 (E): N 120.804 120.804 121.314 -0.510 RESID 79 (E): HA 4.486 4.486 4.515 -0.029 RESID 79 (E): CA 57.610 57.610 55.441 2.170 RESID 79 (E): CB 31.261 31.261 31.139 0.122 RESID 79 (E): H 8.254 8.254 7.588 0.666 RESID 80 (T): N 110.916 110.916 115.878 -4.962 RESID 80 (T): HA 5.752 5.752 5.500 0.252 RESID 80 (T): CA 59.984 59.984 59.487 0.497 RESID 80 (T): CB 72.217 72.217 70.569 1.648 RESID 80 (T): H 8.132 8.132 8.329 -0.197 RESID 81 (V): N 117.320 117.320 118.096 -0.776 RESID 81 (V): HA 4.204 4.204 4.517 -0.313 RESID 81 (V): CA 59.688 59.688 59.607 0.081 RESID 81 (V): CB 35.482 35.482 35.418 0.064 RESID 81 (V): H 8.459 8.459 8.995 -0.536 RESID 82 (K): N 123.511 123.511 124.672 -1.161 RESID 82 (K): HA 4.811 4.811 4.623 0.188 RESID 82 (K): CA 54.855 54.855 55.395 -0.540 RESID 82 (K): CB 33.297 33.297 33.445 -0.148 RESID 82 (K): H 8.017 8.017 8.302 -0.285 RESID 83 (I): N 125.653 125.653 127.759 -2.106 RESID 83 (I): HA 3.995 3.995 4.184 -0.189 RESID 83 (I): CA 60.858 60.858 60.685 0.173 RESID 83 (I): CB 38.347 38.347 38.654 -0.307 RESID 83 (I): H 8.039 8.039 9.240 -1.201 RESID 84 (G): CA 47.357 47.357 45.021 2.336 RESID 85 (C): N 122.743 122.743 119.866 2.877 RESID 85 (C): HA 4.929 4.929 3.877 1.052 RESID 85 (C): CA 58.558 58.558 60.247 -1.689 RESID 85 (C): CB 37.971 37.971 26.657 11.314 RESID 85 (C): H 8.522 8.522 8.705 -0.183 RESID 86 (N): N 121.768 121.768 120.539 1.229 RESID 86 (N): HA 4.923 4.923 4.895 0.028 RESID 86 (N): CA 53.858 53.858 53.192 0.666 RESID 86 (N): CB 41.629 41.629 40.035 1.594 RESID 86 (N): H 8.165 8.165 8.410 -0.245 RESID 87 (T): N 115.576 115.576 117.964 -2.388 RESID 87 (T): HA 4.613 4.613 5.082 -0.469 RESID 87 (T): CA 62.341 62.341 60.807 1.534 RESID 87 (T): CB 70.460 70.460 70.902 -0.442 RESID 87 (T): H 8.250 8.250 8.285 -0.035 RESID 88 (C): N 124.212 124.212 123.271 0.941 RESID 88 (C): HA 5.544 5.544 5.526 0.018 RESID 88 (C): CA 54.867 54.867 57.167 -2.300 RESID 88 (C): CB 50.459 50.459 31.945 18.514 RESID 88 (C): H 9.054 9.054 9.007 0.047 RESID 89 (V): N 122.162 122.162 119.417 2.745 RESID 89 (V): HA 5.046 5.046 5.290 -0.244 RESID 89 (V): CA 59.590 59.590 59.404 0.187 RESID 89 (V): CB 35.195 35.195 35.641 -0.446 RESID 89 (V): H 8.888 8.888 8.312 0.576 RESID 90 (C): N 128.312 128.312 128.592 -0.280 RESID 90 (C): HA 4.170 4.170 3.970 0.200 RESID 90 (C): CA 54.727 54.727 57.469 -2.742 RESID 90 (C): CB 36.915 36.915 24.663 12.252 RESID 90 (C): H 8.382 8.382 8.415 -0.033 RESID 91 (R): N 132.067 132.067 129.507 2.560 RESID 91 (R): HA 4.309 4.309 4.536 -0.227 RESID 91 (R): CA 56.304 56.304 55.705 0.599 RESID 91 (R): CB 32.883 32.883 33.878 -0.995 RESID 91 (R): H 9.051 9.051 9.047 0.004 RESID 92 (D): N 128.437 128.437 126.319 2.118 RESID 92 (D): HA 4.204 4.204 4.280 -0.076 RESID 92 (D): CA 55.745 55.745 55.310 0.435 RESID 92 (D): CB 39.142 39.142 39.427 -0.285 RESID 92 (D): H 9.328 9.328 8.933 0.395 RESID 93 (R): N 108.225 108.225 112.609 -4.384 RESID 93 (R): HA 3.274 3.274 3.713 -0.439 RESID 93 (R): CA 58.401 58.401 57.807 0.594 RESID 93 (R): CB 28.561 28.561 28.459 0.102 RESID 93 (R): H 8.607 8.607 8.488 0.119 RESID 94 (K): N 121.587 121.587 117.484 4.103 RESID 94 (K): HA 4.524 4.524 4.511 0.013 RESID 94 (K): CA 53.875 53.875 54.230 -0.354 RESID 94 (K): CB 36.106 36.106 36.639 -0.533 RESID 94 (K): H 7.712 7.712 7.357 0.355 RESID 95 (W): N 120.035 120.035 120.444 -0.409 RESID 95 (W): HA 4.812 4.812 5.175 -0.363 RESID 95 (W): CA 55.886 55.886 56.690 -0.803 RESID 95 (W): CB 30.257 30.257 31.097 -0.840 RESID 95 (W): H 8.366 8.366 8.500 -0.134 RESID 96 (N): N 125.356 125.356 123.652 1.704 RESID 96 (N): HA 5.068 5.068 5.055 0.013 RESID 96 (N): CA 52.832 52.832 52.334 0.498 RESID 96 (N): CB 39.532 39.532 39.588 -0.056 RESID 96 (N): H 9.268 9.268 8.692 0.576 RESID 97 (C): HA 5.712 5.712 4.992 0.720 RESID 97 (C): CA 55.808 55.808 58.951 -3.143 RESID 97 (C): CB 47.903 47.903 27.260 20.643 RESID 98 (T): N 112.700 112.700 119.198 -6.498 RESID 98 (T): HA 4.183 4.183 3.968 0.215 RESID 98 (T): CA 62.852 62.852 64.290 -1.438 RESID 98 (T): CB 70.176 70.176 69.031 1.145 RESID 98 (T): H 8.221 8.221 9.077 -0.856 RESID 99 (D): N 120.286 120.286 120.403 -0.117 RESID 99 (D): HA 4.649 4.649 4.474 0.175 RESID 99 (D): CA 52.707 52.707 55.588 -2.881 RESID 99 (D): CB 40.809 40.809 39.723 1.086 RESID 99 (D): H 8.038 8.038 8.924 -0.886 RESID 100 (H): N 120.257 120.257 114.059 6.198 RESID 100 (H): HA 4.655 4.655 4.729 -0.074 RESID 100 (H): CA 55.554 55.554 54.117 1.437 RESID 100 (H): CB 30.875 30.875 31.538 -0.663 RESID 100 (H): H 8.654 8.654 7.657 0.997 RESID 101 (V): N 123.478 123.478 119.223 4.255 RESID 101 (V): HA 3.982 3.982 3.822 0.160 RESID 101 (V): CA 62.929 62.929 63.060 -0.131 RESID 101 (V): CB 31.843 31.843 32.851 -1.008 RESID 101 (V): H 8.687 8.687 8.080 0.607 RESID 102 (C): N 125.981 125.981 127.535 -1.554 RESID 102 (C): HA 4.844 4.844 4.380 0.464 RESID 102 (C): CA 52.964 52.964 58.213 -5.249 RESID 102 (C): CB 37.591 37.591 24.692 12.899 RESID 102 (C): H 8.700 8.700 8.572 0.129 N HA C CA CB H RESID 3 (M): ----- -0.077 ----- 0.970 -0.417 ----- RESID 6 (C): 2.476 ----- ----- ----- ----- -0.246 RESID 8 (P): ----- 0.262 ----- -0.720 -0.715 ----- RESID 9 (P): ----- 0.036 ----- 1.692 0.882 ----- RESID 10 (M): 2.386 -0.345 ----- 2.045 -0.258 0.178 RESID 11 (V): -3.348 -0.000 ----- -1.489 1.931 1.209 RESID 12 (K): -1.908 -0.399 ----- 0.526 -0.167 -0.069 RESID 13 (L): 10.025 -0.377 ----- -0.278 -1.792 -0.047 RESID 14 (V): 11.354 -0.377 ----- 1.798 -3.078 0.713 RESID 15 (C): 6.529 -0.531 ----- -0.149 13.894 0.043 RESID 16 (P): ----- 0.197 ----- -0.964 -0.215 ----- RESID 17 (A): 3.300 0.036 ----- -0.558 0.268 0.352 RESID 18 (D): -2.790 -0.130 ----- 0.499 -0.361 0.107 RESID 19 (N): -0.504 0.207 ----- -0.124 0.103 -0.584 RESID 20 (L): ----- -0.128 ----- 0.096 0.695 ----- RESID 21 (R): -2.643 0.295 ----- -1.876 -0.487 -0.330 RESID 22 (A): 3.894 -0.252 ----- 1.354 -0.897 -0.391 RESID 23 (E): 1.309 0.027 ----- 0.467 ----- -0.706 RESID 25 (L): ----- -0.021 ----- 0.716 -0.645 ----- RESID 26 (E): 3.404 ----- ----- ----- ----- -0.457 RESID 28 (T): ----- ----- ----- ----- 0.393 ----- RESID 29 (K): 6.137 0.560 ----- -0.901 1.033 0.513 RESID 30 (T): 1.571 0.664 ----- -1.712 0.709 1.477 RESID 31 (C): -5.517 0.199 ----- -4.875 10.033 -0.721 RESID 32 (Q): -1.581 -0.140 ----- -0.354 0.791 -0.208 RESID 33 (N): 1.078 -0.138 ----- -0.888 -0.310 -0.201 RESID 34 (Y): -0.051 -0.288 ----- 2.336 0.462 -1.178 RESID 35 (D): -3.137 -0.238 ----- 0.234 -0.823 -0.292 RESID 36 (L): 0.052 -0.225 ----- 0.433 -1.291 0.282 RESID 37 (E): -0.107 0.038 ----- -1.298 0.205 0.097 RESID 39 (M): ----- -0.440 ----- -0.363 -2.899 ----- RESID 40 (S): 3.139 0.243 ----- -0.689 0.197 -0.221 RESID 41 (M): ----- 0.433 ----- -2.342 ----- ----- RESID 42 (G): -0.641 ----- ----- 0.434 ----- 0.399 RESID 43 (C): 4.439 0.236 ----- ----- 14.277 -0.199 RESID 44 (V): ----- -0.062 ----- 1.211 -1.407 ----- RESID 45 (S): 3.242 -0.279 ----- 0.908 -0.802 0.103 RESID 46 (G): -1.467 ----- ----- 0.209 ----- -0.310 RESID 47 (C): 1.407 -0.536 ----- -1.946 12.937 0.041 RESID 48 (L): 1.665 -0.214 ----- 1.167 -1.045 1.055 RESID 49 (C): 0.228 -0.078 ----- -3.223 10.539 0.465 RESID 52 (G): ----- ----- ----- -0.147 ----- ----- RESID 53 (M): 0.870 0.013 ----- 1.591 1.048 0.578 RESID 54 (V): -0.499 -0.187 ----- 0.457 0.851 0.892 RESID 55 (R): 3.701 0.114 ----- 0.422 -0.475 -0.137 RESID 56 (H): 1.889 0.022 ----- 2.064 2.300 -0.404 RESID 57 (E): -3.083 -0.270 ----- 0.124 -0.530 -0.322 RESID 58 (N): 2.188 0.096 ----- -0.606 -0.281 0.084 RESID 59 (R): 0.146 0.096 ----- -0.403 -0.128 -0.180 RESID 60 (C): -4.786 0.080 ----- -3.910 13.630 0.052 RESID 61 (V): -0.505 0.198 ----- -0.249 1.066 1.394 RESID 62 (A): 1.743 -0.130 ----- 0.196 -1.323 0.238 RESID 63 (L): 0.888 -0.079 ----- -0.013 1.625 -0.586 RESID 64 (E): 0.045 0.035 ----- 0.084 -0.337 0.255 RESID 65 (R): 0.926 -0.206 ----- -1.010 -1.376 0.177 RESID 66 (C): -0.764 -0.010 ----- -3.664 11.120 0.112 RESID 67 (P): ----- 0.174 ----- 0.361 1.655 ----- RESID 68 (C): -5.951 -0.080 ----- -1.296 12.745 -0.335 RESID 69 (F): -1.213 -0.014 ----- 0.452 0.876 -0.050 RESID 70 (H): -0.433 0.083 ----- 1.402 1.289 -0.325 RESID 71 (Q): ----- -0.356 ----- -0.284 -0.313 ----- RESID 72 (G): 1.551 ----- ----- 0.317 ----- 0.134 RESID 73 (K): 0.247 0.090 ----- 0.399 0.683 -0.091 RESID 74 (E): -0.028 -0.913 ----- 0.190 0.581 -0.308 RESID 75 (Y): -1.150 -0.398 ----- 0.577 0.122 -0.505 RESID 76 (A): 3.487 -0.298 ----- 0.615 -1.419 0.041 RESID 77 (P): ----- -0.154 ----- 0.329 -0.108 ----- RESID 78 (G): 0.335 ----- ----- -0.083 ----- 0.629 RESID 79 (E): -0.510 -0.029 ----- 2.170 0.122 0.666 RESID 80 (T): -4.962 0.252 ----- 0.497 1.648 -0.197 RESID 81 (V): -0.776 -0.313 ----- 0.081 0.064 -0.536 RESID 82 (K): -1.161 0.188 ----- -0.540 -0.148 -0.285 RESID 83 (I): -2.106 -0.189 ----- 0.173 -0.307 -1.201 RESID 84 (G): ----- ----- ----- 2.336 ----- ----- RESID 85 (C): 2.877 1.052 ----- -1.689 11.314 -0.183 RESID 86 (N): 1.229 0.028 ----- 0.666 1.594 -0.245 RESID 87 (T): -2.388 -0.469 ----- 1.534 -0.442 -0.035 RESID 88 (C): 0.941 0.018 ----- -2.300 18.514 0.047 RESID 89 (V): 2.745 -0.244 ----- 0.187 -0.446 0.576 RESID 90 (C): -0.280 0.200 ----- -2.742 12.252 -0.033 RESID 91 (R): 2.560 -0.227 ----- 0.599 -0.995 0.004 RESID 92 (D): 2.118 -0.076 ----- 0.435 -0.285 0.395 RESID 93 (R): -4.384 -0.439 ----- 0.594 0.102 0.119 RESID 94 (K): 4.103 0.013 ----- -0.354 -0.533 0.355 RESID 95 (W): -0.409 -0.363 ----- -0.803 -0.840 -0.134 RESID 96 (N): 1.704 0.013 ----- 0.498 -0.056 0.576 RESID 97 (C): ----- 0.720 ----- -3.143 20.643 ----- RESID 98 (T): -6.498 0.215 ----- -1.438 1.145 -0.856 RESID 99 (D): -0.117 0.175 ----- -2.881 1.086 -0.886 RESID 100 (H): 6.198 -0.074 ----- 1.437 -0.663 0.997 RESID 101 (V): 4.255 0.160 ----- -0.131 -1.008 0.607 RESID 102 (C): -1.554 0.464 ----- -5.249 12.899 0.129 DATA CS_STAT_INFO N RMS: 3.255 ppm Count: 76 Average Difference: -0.620 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 96 Average Difference: 0.003 +/- 0.316 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: 1.521 ppm Count: 89 Average Difference: 0.216 +/- 1.514 ppm DATA CS_STAT_INFO CB RMS: 5.525 ppm Count: 83 Average Difference: -2.055 +/- 5.160 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 76 Average Difference: -0.028 +/- 0.528 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.314 4.314 4.220 0.094 RESID 2 (A): CA 52.571 52.571 53.279 -0.708 RESID 2 (A): CB 19.315 19.315 19.328 -0.013 RESID 3 (M): HA 4.438 4.438 4.394 0.044 RESID 3 (M): CA 55.752 55.752 55.568 0.184 RESID 3 (M): CB 32.785 32.785 33.295 -0.510 RESID 6 (C): N 123.547 123.547 118.534 5.013 RESID 6 (C): H 8.184 8.184 7.973 0.211 RESID 8 (P): HA 4.565 4.565 4.337 0.228 RESID 8 (P): CA 62.078 62.078 62.805 -0.727 RESID 8 (P): CB 30.636 30.636 31.339 -0.703 RESID 9 (P): HA 4.564 4.564 4.465 0.099 RESID 9 (P): CA 64.007 64.007 62.414 1.593 RESID 9 (P): CB 33.632 33.632 32.951 0.681 RESID 10 (M): N 123.176 123.176 119.158 4.018 RESID 10 (M): HA 4.346 4.346 4.678 -0.332 RESID 10 (M): CA 57.932 57.932 56.343 1.589 RESID 10 (M): CB 33.859 33.859 34.843 -0.984 RESID 10 (M): H 8.759 8.759 8.676 0.083 RESID 11 (V): N 116.266 116.266 119.917 -3.651 RESID 11 (V): HA 4.301 4.301 4.313 -0.012 RESID 11 (V): CA 59.732 59.732 61.307 -1.575 RESID 11 (V): CB 35.145 35.145 33.208 1.937 RESID 11 (V): H 8.855 8.855 7.763 1.092 RESID 12 (K): N 125.383 125.383 128.847 -3.464 RESID 12 (K): HA 4.371 4.371 4.669 -0.298 RESID 12 (K): CA 56.715 56.715 55.791 0.924 RESID 12 (K): CB 33.170 33.170 32.869 0.301 RESID 12 (K): H 8.448 8.448 8.558 -0.110 RESID 13 (L): N 132.136 132.136 127.702 4.434 RESID 13 (L): HA 4.549 4.549 4.816 -0.267 RESID 13 (L): CA 54.112 54.112 54.216 -0.104 RESID 13 (L): CB 43.288 43.288 42.713 0.575 RESID 13 (L): H 9.145 9.145 8.810 0.335 RESID 14 (V): N 127.590 127.590 119.316 8.274 RESID 14 (V): HA 4.149 4.149 4.573 -0.424 RESID 14 (V): CA 61.132 61.132 59.704 1.428 RESID 14 (V): CB 32.365 32.365 34.740 -2.375 RESID 14 (V): H 8.578 8.578 8.139 0.439 RESID 15 (C): N 129.201 129.201 120.880 8.321 RESID 15 (C): HA 4.291 4.291 4.963 -0.672 RESID 15 (C): CA 56.014 56.014 57.112 -1.098 RESID 15 (C): CB 40.082 40.082 25.378 14.704 RESID 15 (C): H 8.643 8.643 8.419 0.224 RESID 16 (P): HA 4.497 4.497 4.312 0.185 RESID 16 (P): CA 62.350 62.350 63.063 -0.713 RESID 16 (P): CB 32.151 32.151 32.437 -0.286 RESID 17 (A): N 124.507 124.507 121.473 3.034 RESID 17 (A): HA 4.120 4.120 4.090 0.030 RESID 17 (A): CA 53.417 53.417 54.107 -0.690 RESID 17 (A): CB 18.882 18.882 18.616 0.266 RESID 17 (A): H 8.553 8.553 8.260 0.293 RESID 18 (D): N 114.322 114.322 116.409 -2.087 RESID 18 (D): HA 4.505 4.505 4.671 -0.166 RESID 18 (D): CA 53.654 53.654 53.858 -0.204 RESID 18 (D): CB 40.387 40.387 40.876 -0.489 RESID 18 (D): H 8.116 8.116 8.224 -0.108 RESID 19 (N): N 115.834 115.834 114.758 1.076 RESID 19 (N): HA 4.656 4.656 4.448 0.208 RESID 19 (N): CA 53.230 53.230 53.861 -0.631 RESID 19 (N): CB 38.076 38.076 37.421 0.655 RESID 19 (N): H 7.669 7.669 8.215 -0.546 RESID 20 (L): HA 4.287 4.287 4.533 -0.246 RESID 20 (L): CA 55.807 55.807 54.718 1.089 RESID 20 (L): CB 41.758 41.758 42.102 -0.344 RESID 21 (R): N 117.867 117.867 119.997 -2.130 RESID 21 (R): HA 4.303 4.303 4.499 -0.196 RESID 21 (R): CA 55.632 55.632 55.735 -0.103 RESID 21 (R): CB 29.732 29.732 30.806 -1.074 RESID 21 (R): H 7.897 7.897 7.773 0.124 RESID 22 (A): N 123.746 123.746 122.654 1.092 RESID 22 (A): HA 4.215 4.215 4.513 -0.298 RESID 22 (A): CA 52.261 52.261 51.103 1.158 RESID 22 (A): CB 20.466 20.466 19.157 1.309 RESID 22 (A): H 7.345 7.345 8.261 -0.916 RESID 23 (E): N 119.157 119.157 116.659 2.498 RESID 23 (E): HA 4.542 4.542 3.979 0.563 RESID 23 (E): CA 56.544 56.544 56.681 -0.137 RESID 23 (E): H 8.061 8.061 7.934 0.127 RESID 25 (L): HA 4.315 4.315 4.299 0.016 RESID 25 (L): CA 55.313 55.313 55.081 0.232 RESID 25 (L): CB 42.152 42.152 42.151 0.000 RESID 26 (E): N 121.770 121.770 121.638 0.132 RESID 26 (E): H 8.165 8.165 8.182 -0.017 RESID 28 (T): CB 70.366 70.366 69.615 0.751 RESID 29 (K): N 128.269 128.269 120.606 7.663 RESID 29 (K): HA 5.059 5.059 4.638 0.421 RESID 29 (K): CA 54.874 54.874 55.680 -0.806 RESID 29 (K): CB 34.598 34.598 34.064 0.534 RESID 29 (K): H 8.762 8.762 8.526 0.236 RESID 30 (T): N 116.019 116.019 112.597 3.422 RESID 30 (T): HA 5.450 5.450 5.202 0.248 RESID 30 (T): CA 58.958 58.958 60.214 -1.256 RESID 30 (T): CB 72.724 72.724 72.080 0.644 RESID 30 (T): H 9.410 9.410 8.104 1.306 RESID 31 (C): N 115.821 115.821 121.778 -5.957 RESID 31 (C): HA 4.376 4.376 4.312 0.064 RESID 31 (C): CA 57.480 57.480 61.345 -3.865 RESID 31 (C): CB 36.316 36.316 26.024 10.292 RESID 31 (C): H 8.587 8.587 8.952 -0.365 RESID 32 (Q): N 115.926 115.926 115.616 0.310 RESID 32 (Q): HA 4.127 4.127 4.138 -0.011 RESID 32 (Q): CA 58.102 58.102 56.826 1.276 RESID 32 (Q): CB 29.341 29.341 29.470 -0.129 RESID 32 (Q): H 8.303 8.303 8.068 0.235 RESID 33 (N): N 117.107 117.107 114.853 2.254 RESID 33 (N): HA 4.760 4.760 4.798 -0.038 RESID 33 (N): CA 51.927 51.927 52.812 -0.885 RESID 33 (N): CB 39.325 39.325 39.873 -0.548 RESID 33 (N): H 7.925 7.925 7.613 0.312 RESID 34 (Y): N 120.190 120.190 122.352 -2.162 RESID 34 (Y): HA 3.885 3.885 4.130 -0.245 RESID 34 (Y): CA 63.779 63.779 61.518 2.261 RESID 34 (Y): CB 39.078 39.078 38.630 0.448 RESID 34 (Y): H 7.310 7.310 8.377 -1.067 RESID 35 (D): N 113.579 113.579 116.869 -3.290 RESID 35 (D): HA 4.507 4.507 4.653 -0.146 RESID 35 (D): CA 54.482 54.482 54.959 -0.477 RESID 35 (D): CB 41.078 41.078 41.555 -0.477 RESID 35 (D): H 8.291 8.291 8.690 -0.399 RESID 36 (L): N 120.878 120.878 120.353 0.525 RESID 36 (L): HA 4.406 4.406 4.606 -0.200 RESID 36 (L): CA 53.959 53.959 52.778 1.181 RESID 36 (L): CB 42.569 42.569 44.199 -1.629 RESID 36 (L): H 7.787 7.787 7.331 0.456 RESID 37 (E): N 122.509 122.509 118.759 3.750 RESID 37 (E): HA 4.120 4.120 4.078 0.042 RESID 37 (E): CA 56.295 56.295 57.427 -1.132 RESID 37 (E): CB 30.252 30.252 30.235 0.017 RESID 37 (E): H 8.490 8.490 8.438 0.052 RESID 39 (M): HA 4.588 4.588 4.677 -0.089 RESID 39 (M): CA 54.180 54.180 56.307 -2.127 RESID 39 (M): CB 31.754 31.754 32.044 -0.290 RESID 40 (S): N 118.194 118.194 113.997 4.197 RESID 40 (S): HA 4.288 4.288 4.706 -0.418 RESID 40 (S): CA 58.207 58.207 57.866 0.341 RESID 40 (S): CB 63.324 63.324 65.544 -2.220 RESID 40 (S): H 8.374 8.374 7.613 0.761 RESID 41 (M): HA 4.677 4.677 4.592 0.085 RESID 41 (M): CA 54.482 54.482 56.309 -1.827 RESID 42 (G): N 111.120 111.120 106.576 4.544 RESID 42 (G): CA 45.423 45.423 43.865 1.558 RESID 42 (G): H 8.035 8.035 8.085 -0.050 RESID 43 (C): N 126.270 126.270 116.022 10.248 RESID 43 (C): HA 4.556 4.556 4.526 0.030 RESID 43 (C): CB 38.600 38.600 27.368 11.232 RESID 43 (C): H 8.463 8.463 8.454 0.009 RESID 44 (V): HA 4.218 4.218 4.143 0.075 RESID 44 (V): CA 62.334 62.334 62.226 0.108 RESID 44 (V): CB 34.050 34.050 32.845 1.205 RESID 45 (S): N 126.084 126.084 122.927 3.157 RESID 45 (S): HA 4.528 4.528 4.310 0.218 RESID 45 (S): CA 59.211 59.211 59.730 -0.519 RESID 45 (S): CB 64.191 64.191 62.745 1.446 RESID 45 (S): H 8.484 8.484 8.595 -0.111 RESID 46 (G): N 107.758 107.758 111.482 -3.724 RESID 46 (G): CA 45.758 45.758 44.814 0.944 RESID 46 (G): H 8.516 8.516 8.073 0.443 RESID 47 (C): N 120.532 120.532 121.291 -0.759 RESID 47 (C): HA 5.227 5.227 5.619 -0.392 RESID 47 (C): CA 54.413 54.413 56.132 -1.719 RESID 47 (C): CB 41.276 41.276 26.497 14.779 RESID 47 (C): H 8.554 8.554 8.580 -0.026 RESID 48 (L): N 125.794 125.794 122.542 3.252 RESID 48 (L): HA 4.686 4.686 4.818 -0.132 RESID 48 (L): CA 53.774 53.774 52.878 0.896 RESID 48 (L): CB 45.572 45.572 44.984 0.587 RESID 48 (L): H 9.410 9.410 7.851 1.559 RESID 49 (C): N 119.162 119.162 117.858 1.304 RESID 49 (C): HA 4.522 4.522 4.804 -0.282 RESID 49 (C): CA 54.090 54.090 57.055 -2.965 RESID 49 (C): CB 36.633 36.633 27.032 9.601 RESID 49 (C): H 9.188 9.188 8.537 0.651 RESID 52 (G): CA 44.936 44.936 45.351 -0.415 RESID 53 (M): N 118.736 118.736 120.436 -1.700 RESID 53 (M): HA 5.043 5.043 5.344 -0.301 RESID 53 (M): CA 54.425 54.425 54.101 0.324 RESID 53 (M): CB 37.090 37.090 36.245 0.845 RESID 53 (M): H 8.297 8.297 7.469 0.828 RESID 54 (V): N 113.319 113.319 117.321 -4.002 RESID 54 (V): HA 4.576 4.576 4.724 -0.148 RESID 54 (V): CA 58.879 58.879 59.660 -0.781 RESID 54 (V): CB 35.361 35.361 34.738 0.623 RESID 54 (V): H 9.126 9.126 8.946 0.180 RESID 55 (R): N 122.532 122.532 124.714 -2.182 RESID 55 (R): HA 4.980 4.980 4.543 0.437 RESID 55 (R): CA 55.602 55.602 56.383 -0.781 RESID 55 (R): CB 31.287 31.287 30.501 0.786 RESID 55 (R): H 8.490 8.490 9.084 -0.594 RESID 56 (H): N 126.203 126.203 125.162 1.041 RESID 56 (H): HA 4.858 4.858 4.885 -0.027 RESID 56 (H): CA 56.971 56.971 54.764 2.207 RESID 56 (H): CB 34.758 34.758 32.298 2.460 RESID 56 (H): H 9.100 9.100 9.527 -0.427 RESID 57 (E): N 125.530 125.530 128.254 -2.724 RESID 57 (E): HA 3.563 3.563 3.814 -0.251 RESID 57 (E): CA 57.676 57.676 57.474 0.202 RESID 57 (E): CB 26.921 26.921 27.360 -0.439 RESID 57 (E): H 8.953 8.953 9.206 -0.253 RESID 58 (N): N 114.182 114.182 108.936 5.246 RESID 58 (N): HA 4.407 4.407 4.313 0.094 RESID 58 (N): CA 53.973 53.973 54.237 -0.264 RESID 58 (N): CB 38.074 38.074 37.660 0.414 RESID 58 (N): H 8.687 8.687 8.532 0.155 RESID 59 (R): N 118.232 118.232 119.131 -0.899 RESID 59 (R): HA 4.750 4.750 4.663 0.087 RESID 59 (R): CA 54.554 54.554 54.755 -0.201 RESID 59 (R): CB 33.324 33.324 34.098 -0.774 RESID 59 (R): H 8.027 8.027 8.160 -0.133 RESID 60 (C): N 117.965 117.965 122.173 -4.208 RESID 60 (C): HA 5.477 5.477 5.440 0.037 RESID 60 (C): CA 53.980 53.980 58.076 -4.096 RESID 60 (C): CB 40.976 40.976 27.159 13.817 RESID 60 (C): H 8.703 8.703 8.708 -0.005 RESID 61 (V): N 119.418 119.418 120.703 -1.285 RESID 61 (V): HA 4.625 4.625 4.591 0.034 RESID 61 (V): CA 58.996 58.996 59.069 -0.073 RESID 61 (V): CB 36.362 36.362 35.734 0.628 RESID 61 (V): H 9.671 9.671 8.663 1.008 RESID 62 (A): N 125.768 125.768 124.733 1.035 RESID 62 (A): HA 4.356 4.356 4.632 -0.276 RESID 62 (A): CA 52.418 52.418 51.567 0.851 RESID 62 (A): CB 18.618 18.618 19.995 -1.377 RESID 62 (A): H 8.552 8.552 8.216 0.336 RESID 63 (L): N 123.359 123.359 122.983 0.376 RESID 63 (L): HA 3.782 3.782 3.744 0.038 RESID 63 (L): CA 58.182 58.182 58.576 -0.394 RESID 63 (L): CB 42.411 42.411 40.951 1.460 RESID 63 (L): H 7.979 7.979 8.311 -0.332 RESID 64 (E): N 113.695 113.695 114.224 -0.529 RESID 64 (E): HA 4.025 4.025 3.974 0.051 RESID 64 (E): CA 58.502 58.502 58.562 -0.060 RESID 64 (E): CB 28.267 28.267 28.409 -0.142 RESID 64 (E): H 8.950 8.950 8.789 0.161 RESID 65 (R): N 118.469 118.469 117.179 1.290 RESID 65 (R): HA 4.245 4.245 4.386 -0.141 RESID 65 (R): CA 54.554 54.554 55.577 -1.023 RESID 65 (R): CB 29.158 29.158 30.912 -1.754 RESID 65 (R): H 8.153 8.153 7.646 0.507 RESID 66 (C): N 119.490 119.490 123.321 -3.831 RESID 66 (C): HA 4.224 4.224 4.362 -0.138 RESID 66 (C): CA 55.125 55.125 57.263 -2.138 RESID 66 (C): CB 37.198 37.198 26.217 10.981 RESID 66 (C): H 7.601 7.601 7.819 -0.218 RESID 67 (P): HA 4.437 4.437 4.075 0.362 RESID 67 (P): CA 62.458 62.458 63.194 -0.736 RESID 67 (P): CB 33.668 33.668 31.798 1.870 RESID 68 (C): N 112.961 112.961 118.562 -5.601 RESID 68 (C): HA 4.328 4.328 4.872 -0.544 RESID 68 (C): CA 56.386 56.386 57.448 -1.062 RESID 68 (C): CB 42.435 42.435 30.269 12.166 RESID 68 (C): H 8.424 8.424 8.633 -0.209 RESID 69 (F): N 118.787 118.787 118.961 -0.174 RESID 69 (F): HA 5.831 5.831 5.845 -0.014 RESID 69 (F): CA 57.124 57.124 57.037 0.087 RESID 69 (F): CB 42.551 42.551 42.394 0.157 RESID 69 (F): H 8.799 8.799 9.004 -0.205 RESID 70 (H): N 123.887 123.887 123.974 -0.087 RESID 70 (H): HA 4.968 4.968 4.868 0.100 RESID 70 (H): CA 57.755 57.755 56.265 1.490 RESID 70 (H): CB 33.828 33.828 32.114 1.714 RESID 70 (H): H 9.441 9.441 9.804 -0.363 RESID 71 (Q): HA 3.733 3.733 4.040 -0.307 RESID 71 (Q): CA 56.512 56.512 56.677 -0.165 RESID 71 (Q): CB 26.732 26.732 27.442 -0.710 RESID 72 (G): N 104.219 104.219 101.388 2.831 RESID 72 (G): CA 45.486 45.486 45.513 -0.027 RESID 72 (G): H 8.665 8.665 8.653 0.012 RESID 73 (K): N 122.208 122.208 122.060 0.148 RESID 73 (K): HA 4.670 4.670 4.533 0.137 RESID 73 (K): CA 54.931 54.931 54.668 0.263 RESID 73 (K): CB 35.124 35.124 34.281 0.843 RESID 73 (K): H 7.951 7.951 7.952 -0.001 RESID 74 (E): N 122.599 122.599 122.917 -0.318 RESID 74 (E): HA 4.322 4.322 4.640 -0.318 RESID 74 (E): CA 55.614 55.614 55.247 0.367 RESID 74 (E): CB 31.797 31.797 30.698 1.099 RESID 74 (E): H 8.216 8.216 8.481 -0.265 RESID 75 (Y): N 124.173 124.173 125.076 -0.903 RESID 75 (Y): HA 4.431 4.431 4.732 -0.301 RESID 75 (Y): CA 57.231 57.231 56.666 0.565 RESID 75 (Y): CB 41.874 41.874 41.831 0.043 RESID 75 (Y): H 8.937 8.937 8.893 0.044 RESID 76 (A): N 124.606 124.606 121.089 3.517 RESID 76 (A): HA 4.357 4.357 4.626 -0.269 RESID 76 (A): CA 49.933 49.933 49.669 0.264 RESID 76 (A): CB 17.807 17.807 19.113 -1.306 RESID 76 (A): H 8.676 8.676 8.626 0.050 RESID 77 (P): HA 3.854 3.854 4.017 -0.163 RESID 77 (P): CA 63.884 63.884 63.622 0.262 RESID 77 (P): CB 31.167 31.167 31.323 -0.156 RESID 78 (G): N 113.317 113.317 112.790 0.527 RESID 78 (G): CA 44.966 44.966 45.072 -0.106 RESID 78 (G): H 9.487 9.487 8.692 0.795 RESID 79 (E): N 120.804 120.804 121.397 -0.593 RESID 79 (E): HA 4.486 4.486 4.486 -0.000 RESID 79 (E): CA 57.610 57.610 55.676 1.934 RESID 79 (E): CB 31.261 31.261 31.040 0.222 RESID 79 (E): H 8.254 8.254 7.601 0.653 RESID 80 (T): N 110.916 110.916 117.104 -6.188 RESID 80 (T): HA 5.752 5.752 5.458 0.294 RESID 80 (T): CA 59.984 59.984 59.482 0.502 RESID 80 (T): CB 72.217 72.217 70.581 1.636 RESID 80 (T): H 8.132 8.132 8.322 -0.190 RESID 81 (V): N 117.320 117.320 118.637 -1.317 RESID 81 (V): HA 4.204 4.204 4.467 -0.263 RESID 81 (V): CA 59.688 59.688 59.143 0.545 RESID 81 (V): CB 35.482 35.482 35.343 0.139 RESID 81 (V): H 8.459 8.459 9.200 -0.741 RESID 82 (K): N 123.511 123.511 124.274 -0.763 RESID 82 (K): HA 4.811 4.811 4.533 0.278 RESID 82 (K): CA 54.855 54.855 55.066 -0.211 RESID 82 (K): CB 33.297 33.297 33.095 0.202 RESID 82 (K): H 8.017 8.017 8.320 -0.303 RESID 83 (I): N 125.653 125.653 127.191 -1.538 RESID 83 (I): HA 3.995 3.995 4.228 -0.233 RESID 83 (I): CA 60.858 60.858 60.267 0.591 RESID 83 (I): CB 38.347 38.347 39.093 -0.746 RESID 83 (I): H 8.039 8.039 9.015 -0.976 RESID 84 (G): CA 47.357 47.357 46.894 0.463 RESID 85 (C): N 122.743 122.743 124.260 -1.517 RESID 85 (C): HA 4.929 4.929 4.706 0.223 RESID 85 (C): CA 58.558 58.558 57.605 0.953 RESID 85 (C): CB 37.971 37.971 26.521 11.450 RESID 85 (C): H 8.522 8.522 8.483 0.039 RESID 86 (N): N 121.768 121.768 116.435 5.333 RESID 86 (N): HA 4.923 4.923 5.632 -0.709 RESID 86 (N): CA 53.858 53.858 51.347 2.510 RESID 86 (N): CB 41.629 41.629 40.991 0.638 RESID 86 (N): H 8.165 8.165 8.008 0.157 RESID 87 (T): N 115.576 115.576 115.185 0.391 RESID 87 (T): HA 4.613 4.613 5.063 -0.450 RESID 87 (T): CA 62.341 62.341 60.715 1.626 RESID 87 (T): CB 70.460 70.460 70.492 -0.032 RESID 87 (T): H 8.250 8.250 8.145 0.105 RESID 88 (C): N 124.212 124.212 124.290 -0.078 RESID 88 (C): HA 5.544 5.544 5.422 0.122 RESID 88 (C): CA 54.867 54.867 57.823 -2.956 RESID 88 (C): CB 50.459 50.459 31.641 18.818 RESID 88 (C): H 9.054 9.054 9.057 -0.003 RESID 89 (V): N 122.162 122.162 123.640 -1.478 RESID 89 (V): HA 5.046 5.046 5.298 -0.252 RESID 89 (V): CA 59.590 59.590 60.219 -0.629 RESID 89 (V): CB 35.195 35.195 36.314 -1.119 RESID 89 (V): H 8.888 8.888 8.405 0.483 RESID 90 (C): N 128.312 128.312 129.248 -0.936 RESID 90 (C): HA 4.170 4.170 3.916 0.254 RESID 90 (C): CA 54.727 54.727 57.561 -2.834 RESID 90 (C): CB 36.915 36.915 24.463 12.451 RESID 90 (C): H 8.382 8.382 8.437 -0.055 RESID 91 (R): N 132.067 132.067 129.476 2.591 RESID 91 (R): HA 4.309 4.309 4.549 -0.240 RESID 91 (R): CA 56.304 56.304 55.580 0.724 RESID 91 (R): CB 32.883 32.883 33.624 -0.741 RESID 91 (R): H 9.051 9.051 9.095 -0.044 RESID 92 (D): N 128.437 128.437 127.399 1.038 RESID 92 (D): HA 4.204 4.204 4.344 -0.140 RESID 92 (D): CA 55.745 55.745 55.347 0.398 RESID 92 (D): CB 39.142 39.142 39.018 0.124 RESID 92 (D): H 9.328 9.328 9.090 0.238 RESID 93 (R): N 108.225 108.225 109.801 -1.576 RESID 93 (R): HA 3.274 3.274 3.692 -0.418 RESID 93 (R): CA 58.401 58.401 57.866 0.535 RESID 93 (R): CB 28.561 28.561 28.200 0.362 RESID 93 (R): H 8.607 8.607 8.561 0.046 RESID 94 (K): N 121.587 121.587 117.251 4.336 RESID 94 (K): HA 4.524 4.524 4.549 -0.025 RESID 94 (K): CA 53.875 53.875 54.413 -0.538 RESID 94 (K): CB 36.106 36.106 36.326 -0.220 RESID 94 (K): H 7.712 7.712 7.298 0.414 RESID 95 (W): N 120.035 120.035 120.720 -0.685 RESID 95 (W): HA 4.812 4.812 5.076 -0.264 RESID 95 (W): CA 55.886 55.886 56.980 -1.093 RESID 95 (W): CB 30.257 30.257 30.779 -0.522 RESID 95 (W): H 8.366 8.366 8.627 -0.261 RESID 96 (N): N 125.356 125.356 122.853 2.503 RESID 96 (N): HA 5.068 5.068 5.052 0.016 RESID 96 (N): CA 52.832 52.832 52.610 0.222 RESID 96 (N): CB 39.532 39.532 40.521 -0.989 RESID 96 (N): H 9.268 9.268 8.967 0.301 RESID 97 (C): HA 5.712 5.712 5.148 0.564 RESID 97 (C): CA 55.808 55.808 58.856 -3.048 RESID 97 (C): CB 47.903 47.903 28.051 19.852 RESID 98 (T): N 112.700 112.700 120.811 -8.111 RESID 98 (T): HA 4.183 4.183 3.861 0.322 RESID 98 (T): CA 62.852 62.852 65.078 -2.226 RESID 98 (T): CB 70.176 70.176 68.728 1.448 RESID 98 (T): H 8.221 8.221 8.966 -0.745 RESID 99 (D): N 120.286 120.286 113.958 6.328 RESID 99 (D): HA 4.649 4.649 4.383 0.266 RESID 99 (D): CA 52.707 52.707 55.473 -2.766 RESID 99 (D): CB 40.809 40.809 38.733 2.076 RESID 99 (D): H 8.038 8.038 8.726 -0.688 RESID 100 (H): N 120.257 120.257 114.485 5.772 RESID 100 (H): HA 4.655 4.655 4.653 0.002 RESID 100 (H): CA 55.554 55.554 54.277 1.277 RESID 100 (H): CB 30.875 30.875 30.984 -0.109 RESID 100 (H): H 8.654 8.654 7.639 1.015 RESID 101 (V): N 123.478 123.478 120.685 2.793 RESID 101 (V): HA 3.982 3.982 3.974 0.008 RESID 101 (V): CA 62.929 62.929 62.478 0.451 RESID 101 (V): CB 31.843 31.843 32.600 -0.757 RESID 101 (V): H 8.687 8.687 8.518 0.169 RESID 102 (C): N 125.981 125.981 124.495 1.486 RESID 102 (C): HA 4.844 4.844 4.183 0.661 RESID 102 (C): CA 52.964 52.964 59.214 -6.250 RESID 102 (C): CB 37.591 37.591 27.247 10.344 RESID 102 (C): H 8.700 8.700 8.692 0.008 N HA C CA CB H RESID 3 (M): ----- 0.044 ----- 0.184 -0.510 ----- RESID 6 (C): 5.013 ----- ----- ----- ----- 0.211 RESID 8 (P): ----- 0.228 ----- -0.727 -0.703 ----- RESID 9 (P): ----- 0.099 ----- 1.593 0.681 ----- RESID 10 (M): 4.018 -0.332 ----- 1.589 -0.984 0.083 RESID 11 (V): -3.651 -0.012 ----- -1.575 1.937 1.092 RESID 12 (K): -3.464 -0.298 ----- 0.924 0.301 -0.110 RESID 13 (L): 4.434 -0.267 ----- -0.104 0.575 0.335 RESID 14 (V): 8.274 -0.424 ----- 1.428 -2.375 0.439 RESID 15 (C): 8.321 -0.672 ----- -1.098 14.704 0.224 RESID 16 (P): ----- 0.185 ----- -0.713 -0.286 ----- RESID 17 (A): 3.034 0.030 ----- -0.690 0.266 0.293 RESID 18 (D): -2.087 -0.166 ----- -0.204 -0.489 -0.108 RESID 19 (N): 1.076 0.208 ----- -0.631 0.655 -0.546 RESID 20 (L): ----- -0.246 ----- 1.089 -0.344 ----- RESID 21 (R): -2.130 -0.196 ----- -0.103 -1.074 0.124 RESID 22 (A): 1.092 -0.298 ----- 1.158 1.309 -0.916 RESID 23 (E): 2.498 0.563 ----- -0.137 ----- 0.127 RESID 25 (L): ----- 0.016 ----- 0.232 0.000 ----- RESID 26 (E): 0.132 ----- ----- ----- ----- -0.017 RESID 28 (T): ----- ----- ----- ----- 0.751 ----- RESID 29 (K): 7.663 0.421 ----- -0.806 0.534 0.236 RESID 30 (T): 3.422 0.248 ----- -1.256 0.644 1.306 RESID 31 (C): -5.957 0.064 ----- -3.865 10.292 -0.365 RESID 32 (Q): 0.310 -0.011 ----- 1.276 -0.129 0.235 RESID 33 (N): 2.254 -0.038 ----- -0.885 -0.548 0.312 RESID 34 (Y): -2.162 -0.245 ----- 2.261 0.448 -1.067 RESID 35 (D): -3.290 -0.146 ----- -0.477 -0.477 -0.399 RESID 36 (L): 0.525 -0.200 ----- 1.181 -1.629 0.456 RESID 37 (E): 3.750 0.042 ----- -1.132 0.017 0.052 RESID 39 (M): ----- -0.089 ----- -2.127 -0.290 ----- RESID 40 (S): 4.197 -0.418 ----- 0.341 -2.220 0.761 RESID 41 (M): ----- 0.085 ----- -1.827 ----- ----- RESID 42 (G): 4.544 ----- ----- 1.558 ----- -0.050 RESID 43 (C): 10.248 0.030 ----- ----- 11.232 0.009 RESID 44 (V): ----- 0.075 ----- 0.108 1.205 ----- RESID 45 (S): 3.157 0.218 ----- -0.519 1.446 -0.111 RESID 46 (G): -3.724 ----- ----- 0.944 ----- 0.443 RESID 47 (C): -0.759 -0.392 ----- -1.719 14.779 -0.026 RESID 48 (L): 3.252 -0.132 ----- 0.896 0.587 1.559 RESID 49 (C): 1.304 -0.282 ----- -2.965 9.601 0.651 RESID 52 (G): ----- ----- ----- -0.415 ----- ----- RESID 53 (M): -1.700 -0.301 ----- 0.324 0.845 0.828 RESID 54 (V): -4.002 -0.148 ----- -0.781 0.623 0.180 RESID 55 (R): -2.182 0.437 ----- -0.781 0.786 -0.594 RESID 56 (H): 1.041 -0.027 ----- 2.207 2.460 -0.427 RESID 57 (E): -2.724 -0.251 ----- 0.202 -0.439 -0.253 RESID 58 (N): 5.246 0.094 ----- -0.264 0.414 0.155 RESID 59 (R): -0.899 0.087 ----- -0.201 -0.774 -0.133 RESID 60 (C): -4.208 0.037 ----- -4.096 13.817 -0.005 RESID 61 (V): -1.285 0.034 ----- -0.073 0.628 1.008 RESID 62 (A): 1.035 -0.276 ----- 0.851 -1.377 0.336 RESID 63 (L): 0.376 0.038 ----- -0.394 1.460 -0.332 RESID 64 (E): -0.529 0.051 ----- -0.060 -0.142 0.161 RESID 65 (R): 1.290 -0.141 ----- -1.023 -1.754 0.507 RESID 66 (C): -3.831 -0.138 ----- -2.138 10.981 -0.218 RESID 67 (P): ----- 0.362 ----- -0.736 1.870 ----- RESID 68 (C): -5.601 -0.544 ----- -1.062 12.166 -0.209 RESID 69 (F): -0.174 -0.014 ----- 0.087 0.157 -0.205 RESID 70 (H): -0.087 0.100 ----- 1.490 1.714 -0.363 RESID 71 (Q): ----- -0.307 ----- -0.165 -0.710 ----- RESID 72 (G): 2.831 ----- ----- -0.027 ----- 0.012 RESID 73 (K): 0.148 0.137 ----- 0.263 0.843 -0.001 RESID 74 (E): -0.318 -0.318 ----- 0.367 1.099 -0.265 RESID 75 (Y): -0.903 -0.301 ----- 0.565 0.043 0.044 RESID 76 (A): 3.517 -0.269 ----- 0.264 -1.306 0.050 RESID 77 (P): ----- -0.163 ----- 0.262 -0.156 ----- RESID 78 (G): 0.527 ----- ----- -0.106 ----- 0.795 RESID 79 (E): -0.593 -0.000 ----- 1.934 0.222 0.653 RESID 80 (T): -6.188 0.294 ----- 0.502 1.636 -0.190 RESID 81 (V): -1.317 -0.263 ----- 0.545 0.139 -0.741 RESID 82 (K): -0.763 0.278 ----- -0.211 0.202 -0.303 RESID 83 (I): -1.538 -0.233 ----- 0.591 -0.746 -0.976 RESID 84 (G): ----- ----- ----- 0.463 ----- ----- RESID 85 (C): -1.517 0.223 ----- 0.953 11.450 0.039 RESID 86 (N): 5.333 -0.709 ----- 2.510 0.638 0.157 RESID 87 (T): 0.391 -0.450 ----- 1.626 -0.032 0.105 RESID 88 (C): -0.078 0.122 ----- -2.956 18.818 -0.003 RESID 89 (V): -1.478 -0.252 ----- -0.629 -1.119 0.483 RESID 90 (C): -0.936 0.254 ----- -2.834 12.451 -0.055 RESID 91 (R): 2.591 -0.240 ----- 0.724 -0.741 -0.044 RESID 92 (D): 1.038 -0.140 ----- 0.398 0.124 0.238 RESID 93 (R): -1.576 -0.418 ----- 0.535 0.362 0.046 RESID 94 (K): 4.336 -0.025 ----- -0.538 -0.220 0.414 RESID 95 (W): -0.685 -0.264 ----- -1.093 -0.522 -0.261 RESID 96 (N): 2.503 0.016 ----- 0.222 -0.989 0.301 RESID 97 (C): ----- 0.564 ----- -3.048 19.852 ----- RESID 98 (T): -8.111 0.322 ----- -2.226 1.448 -0.745 RESID 99 (D): 6.328 0.266 ----- -2.766 2.076 -0.688 RESID 100 (H): 5.772 0.002 ----- 1.277 -0.109 1.015 RESID 101 (V): 2.793 0.008 ----- 0.451 -0.757 0.169 RESID 102 (C): 1.486 0.661 ----- -6.250 10.344 0.008 DATA CS_STAT_INFO N RMS: 3.599 ppm Count: 76 Average Difference: -0.666 +/- 3.560 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 96 Average Difference: 0.023 +/- 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: 1.499 ppm Count: 89 Average Difference: 0.256 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 5.411 ppm Count: 83 Average Difference: -2.141 +/- 5.000 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 76 Average Difference: -0.078 +/- 0.494 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.314 4.314 4.218 0.096 RESID 2 (A): CA 52.571 52.571 53.656 -1.085 RESID 2 (A): CB 19.315 19.315 19.441 -0.126 RESID 3 (M): HA 4.438 4.438 4.595 -0.157 RESID 3 (M): CA 55.752 55.752 55.157 0.595 RESID 3 (M): CB 32.785 32.785 34.110 -1.325 RESID 6 (C): N 123.547 123.547 123.548 -0.001 RESID 6 (C): H 8.184 8.184 8.264 -0.080 RESID 8 (P): HA 4.565 4.565 4.639 -0.074 RESID 8 (P): CA 62.078 62.078 61.462 0.616 RESID 8 (P): CB 30.636 30.636 31.139 -0.503 RESID 9 (P): HA 4.564 4.564 4.397 0.167 RESID 9 (P): CA 64.007 64.007 63.607 0.400 RESID 9 (P): CB 33.632 33.632 30.958 2.674 RESID 10 (M): N 123.176 123.176 121.431 1.745 RESID 10 (M): HA 4.346 4.346 4.656 -0.310 RESID 10 (M): CA 57.932 57.932 53.954 3.978 RESID 10 (M): CB 33.859 33.859 33.018 0.841 RESID 10 (M): H 8.759 8.759 8.077 0.682 RESID 11 (V): N 116.266 116.266 116.630 -0.364 RESID 11 (V): HA 4.301 4.301 3.635 0.666 RESID 11 (V): CA 59.732 59.732 63.348 -3.616 RESID 11 (V): CB 35.145 35.145 30.988 4.157 RESID 11 (V): H 8.855 8.855 7.700 1.155 RESID 12 (K): N 125.383 125.383 125.062 0.321 RESID 12 (K): HA 4.371 4.371 4.613 -0.242 RESID 12 (K): CA 56.715 56.715 56.023 0.692 RESID 12 (K): CB 33.170 33.170 33.014 0.156 RESID 12 (K): H 8.448 8.448 8.134 0.314 RESID 13 (L): N 132.136 132.136 122.615 9.521 RESID 13 (L): HA 4.549 4.549 4.927 -0.378 RESID 13 (L): CA 54.112 54.112 54.244 -0.132 RESID 13 (L): CB 43.288 43.288 44.777 -1.489 RESID 13 (L): H 9.145 9.145 8.938 0.207 RESID 14 (V): N 127.590 127.590 116.753 10.837 RESID 14 (V): HA 4.149 4.149 4.532 -0.383 RESID 14 (V): CA 61.132 61.132 59.311 1.821 RESID 14 (V): CB 32.365 32.365 34.492 -2.127 RESID 14 (V): H 8.578 8.578 7.850 0.728 RESID 15 (C): N 129.201 129.201 122.409 6.792 RESID 15 (C): HA 4.291 4.291 4.600 -0.309 RESID 15 (C): CA 56.014 56.014 58.287 -2.273 RESID 15 (C): CB 40.082 40.082 25.121 14.961 RESID 15 (C): H 8.643 8.643 8.636 0.007 RESID 16 (P): HA 4.497 4.497 4.272 0.225 RESID 16 (P): CA 62.350 62.350 63.145 -0.795 RESID 16 (P): CB 32.151 32.151 32.376 -0.225 RESID 17 (A): N 124.507 124.507 121.198 3.309 RESID 17 (A): HA 4.120 4.120 4.081 0.039 RESID 17 (A): CA 53.417 53.417 54.144 -0.727 RESID 17 (A): CB 18.882 18.882 18.629 0.253 RESID 17 (A): H 8.553 8.553 8.258 0.295 RESID 18 (D): N 114.322 114.322 116.231 -1.909 RESID 18 (D): HA 4.505 4.505 4.685 -0.180 RESID 18 (D): CA 53.654 53.654 53.759 -0.105 RESID 18 (D): CB 40.387 40.387 40.929 -0.542 RESID 18 (D): H 8.116 8.116 8.204 -0.088 RESID 19 (N): N 115.834 115.834 115.038 0.796 RESID 19 (N): HA 4.656 4.656 4.558 0.098 RESID 19 (N): CA 53.230 53.230 53.717 -0.487 RESID 19 (N): CB 38.076 38.076 37.427 0.649 RESID 19 (N): H 7.669 7.669 8.166 -0.497 RESID 20 (L): HA 4.287 4.287 4.739 -0.452 RESID 20 (L): CA 55.807 55.807 55.364 0.443 RESID 20 (L): CB 41.758 41.758 42.326 -0.568 RESID 21 (R): N 117.867 117.867 119.951 -2.084 RESID 21 (R): HA 4.303 4.303 4.421 -0.118 RESID 21 (R): CA 55.632 55.632 55.539 0.092 RESID 21 (R): CB 29.732 29.732 30.693 -0.961 RESID 21 (R): H 7.897 7.897 8.099 -0.202 RESID 22 (A): N 123.746 123.746 123.755 -0.009 RESID 22 (A): HA 4.215 4.215 4.412 -0.197 RESID 22 (A): CA 52.261 52.261 51.801 0.460 RESID 22 (A): CB 20.466 20.466 19.465 1.001 RESID 22 (A): H 7.345 7.345 8.088 -0.743 RESID 23 (E): N 119.157 119.157 122.715 -3.558 RESID 23 (E): HA 4.542 4.542 4.329 0.213 RESID 23 (E): CA 56.544 56.544 56.306 0.237 RESID 23 (E): H 8.061 8.061 8.827 -0.766 RESID 25 (L): HA 4.315 4.315 4.214 0.101 RESID 25 (L): CA 55.313 55.313 54.880 0.433 RESID 25 (L): CB 42.152 42.152 42.448 -0.296 RESID 26 (E): N 121.770 121.770 122.501 -0.731 RESID 26 (E): H 8.165 8.165 8.324 -0.159 RESID 28 (T): CB 70.366 70.366 69.145 1.221 RESID 29 (K): N 128.269 128.269 118.605 9.664 RESID 29 (K): HA 5.059 5.059 4.820 0.239 RESID 29 (K): CA 54.874 54.874 55.378 -0.504 RESID 29 (K): CB 34.598 34.598 33.978 0.620 RESID 29 (K): H 8.762 8.762 7.701 1.061 RESID 30 (T): N 116.019 116.019 116.242 -0.223 RESID 30 (T): HA 5.450 5.450 4.973 0.477 RESID 30 (T): CA 58.958 58.958 60.118 -1.160 RESID 30 (T): CB 72.724 72.724 71.521 1.203 RESID 30 (T): H 9.410 9.410 9.676 -0.266 RESID 31 (C): N 115.821 115.821 122.687 -6.866 RESID 31 (C): HA 4.376 4.376 4.038 0.338 RESID 31 (C): CA 57.480 57.480 62.802 -5.322 RESID 31 (C): CB 36.316 36.316 26.371 9.945 RESID 31 (C): H 8.587 8.587 9.260 -0.673 RESID 32 (Q): N 115.926 115.926 118.250 -2.324 RESID 32 (Q): HA 4.127 4.127 3.951 0.176 RESID 32 (Q): CA 58.102 58.102 58.236 -0.134 RESID 32 (Q): CB 29.341 29.341 28.637 0.704 RESID 32 (Q): H 8.303 8.303 8.034 0.269 RESID 33 (N): N 117.107 117.107 115.192 1.915 RESID 33 (N): HA 4.760 4.760 4.786 -0.026 RESID 33 (N): CA 51.927 51.927 52.791 -0.865 RESID 33 (N): CB 39.325 39.325 39.441 -0.116 RESID 33 (N): H 7.925 7.925 8.010 -0.085 RESID 34 (Y): N 120.190 120.190 122.574 -2.384 RESID 34 (Y): HA 3.885 3.885 4.120 -0.235 RESID 34 (Y): CA 63.779 63.779 61.674 2.105 RESID 34 (Y): CB 39.078 39.078 38.668 0.410 RESID 34 (Y): H 7.310 7.310 8.561 -1.251 RESID 35 (D): N 113.579 113.579 115.411 -1.832 RESID 35 (D): HA 4.507 4.507 4.528 -0.021 RESID 35 (D): CA 54.482 54.482 53.722 0.760 RESID 35 (D): CB 41.078 41.078 41.620 -0.542 RESID 35 (D): H 8.291 8.291 8.525 -0.234 RESID 36 (L): N 120.878 120.878 120.073 0.805 RESID 36 (L): HA 4.406 4.406 4.540 -0.134 RESID 36 (L): CA 53.959 53.959 53.938 0.021 RESID 36 (L): CB 42.569 42.569 44.544 -1.975 RESID 36 (L): H 7.787 7.787 7.382 0.405 RESID 37 (E): N 122.509 122.509 123.600 -1.091 RESID 37 (E): HA 4.120 4.120 4.235 -0.115 RESID 37 (E): CA 56.295 56.295 57.149 -0.854 RESID 37 (E): CB 30.252 30.252 30.107 0.145 RESID 37 (E): H 8.490 8.490 8.457 0.033 RESID 39 (M): HA 4.588 4.588 4.633 -0.045 RESID 39 (M): CA 54.180 54.180 56.307 -2.127 RESID 39 (M): CB 31.754 31.754 33.068 -1.314 RESID 40 (S): N 118.194 118.194 118.367 -0.173 RESID 40 (S): HA 4.288 4.288 4.544 -0.256 RESID 40 (S): CA 58.207 58.207 58.341 -0.134 RESID 40 (S): CB 63.324 63.324 63.585 -0.261 RESID 40 (S): H 8.374 8.374 8.495 -0.121 RESID 41 (M): HA 4.677 4.677 4.640 0.037 RESID 41 (M): CA 54.482 54.482 55.648 -1.166 RESID 42 (G): N 111.120 111.120 110.119 1.001 RESID 42 (G): CA 45.423 45.423 44.712 0.711 RESID 42 (G): H 8.035 8.035 8.221 -0.186 RESID 43 (C): N 126.270 126.270 122.911 3.359 RESID 43 (C): HA 4.556 4.556 4.397 0.159 RESID 43 (C): CB 38.600 38.600 25.657 12.943 RESID 43 (C): H 8.463 8.463 8.293 0.170 RESID 44 (V): HA 4.218 4.218 4.270 -0.052 RESID 44 (V): CA 62.334 62.334 61.775 0.559 RESID 44 (V): CB 34.050 34.050 35.563 -1.513 RESID 45 (S): N 126.084 126.084 122.474 3.610 RESID 45 (S): HA 4.528 4.528 4.944 -0.416 RESID 45 (S): CA 59.211 59.211 58.550 0.661 RESID 45 (S): CB 64.191 64.191 63.814 0.377 RESID 45 (S): H 8.484 8.484 8.600 -0.116 RESID 46 (G): N 107.758 107.758 112.130 -4.372 RESID 46 (G): CA 45.758 45.758 45.383 0.376 RESID 46 (G): H 8.516 8.516 8.239 0.277 RESID 47 (C): N 120.532 120.532 120.446 0.086 RESID 47 (C): HA 5.227 5.227 5.732 -0.505 RESID 47 (C): CA 54.413 54.413 56.650 -2.237 RESID 47 (C): CB 41.276 41.276 28.023 13.253 RESID 47 (C): H 8.554 8.554 8.549 0.005 RESID 48 (L): N 125.794 125.794 121.425 4.369 RESID 48 (L): HA 4.686 4.686 4.936 -0.250 RESID 48 (L): CA 53.774 53.774 52.728 1.046 RESID 48 (L): CB 45.572 45.572 44.566 1.006 RESID 48 (L): H 9.410 9.410 8.552 0.858 RESID 49 (C): N 119.162 119.162 119.292 -0.130 RESID 49 (C): HA 4.522 4.522 5.169 -0.647 RESID 49 (C): CA 54.090 54.090 55.769 -1.679 RESID 49 (C): CB 36.633 36.633 27.937 8.696 RESID 49 (C): H 9.188 9.188 8.627 0.561 RESID 52 (G): CA 44.936 44.936 45.784 -0.848 RESID 53 (M): N 118.736 118.736 120.058 -1.322 RESID 53 (M): HA 5.043 5.043 5.464 -0.421 RESID 53 (M): CA 54.425 54.425 52.923 1.502 RESID 53 (M): CB 37.090 37.090 35.280 1.810 RESID 53 (M): H 8.297 8.297 7.395 0.902 RESID 54 (V): N 113.319 113.319 113.207 0.112 RESID 54 (V): HA 4.576 4.576 4.791 -0.215 RESID 54 (V): CA 58.879 58.879 59.113 -0.234 RESID 54 (V): CB 35.361 35.361 35.411 -0.050 RESID 54 (V): H 9.126 9.126 9.011 0.115 RESID 55 (R): N 122.532 122.532 125.461 -2.929 RESID 55 (R): HA 4.980 4.980 4.556 0.424 RESID 55 (R): CA 55.602 55.602 56.268 -0.666 RESID 55 (R): CB 31.287 31.287 30.584 0.703 RESID 55 (R): H 8.490 8.490 8.294 0.196 RESID 56 (H): N 126.203 126.203 126.135 0.068 RESID 56 (H): HA 4.858 4.858 5.000 -0.142 RESID 56 (H): CA 56.971 56.971 54.688 2.283 RESID 56 (H): CB 34.758 34.758 32.707 2.051 RESID 56 (H): H 9.100 9.100 9.540 -0.440 RESID 57 (E): N 125.530 125.530 128.592 -3.062 RESID 57 (E): HA 3.563 3.563 3.884 -0.321 RESID 57 (E): CA 57.676 57.676 57.019 0.657 RESID 57 (E): CB 26.921 26.921 28.300 -1.379 RESID 57 (E): H 8.953 8.953 9.304 -0.351 RESID 58 (N): N 114.182 114.182 108.522 5.660 RESID 58 (N): HA 4.407 4.407 4.326 0.081 RESID 58 (N): CA 53.973 53.973 54.492 -0.519 RESID 58 (N): CB 38.074 38.074 36.888 1.186 RESID 58 (N): H 8.687 8.687 8.563 0.124 RESID 59 (R): N 118.232 118.232 118.307 -0.075 RESID 59 (R): HA 4.750 4.750 4.708 0.042 RESID 59 (R): CA 54.554 54.554 54.737 -0.183 RESID 59 (R): CB 33.324 33.324 33.690 -0.366 RESID 59 (R): H 8.027 8.027 8.018 0.009 RESID 60 (C): N 117.965 117.965 122.631 -4.666 RESID 60 (C): HA 5.477 5.477 5.487 -0.010 RESID 60 (C): CA 53.980 53.980 58.013 -4.033 RESID 60 (C): CB 40.976 40.976 27.120 13.856 RESID 60 (C): H 8.703 8.703 8.773 -0.070 RESID 61 (V): N 119.418 119.418 121.671 -2.253 RESID 61 (V): HA 4.625 4.625 4.573 0.052 RESID 61 (V): CA 58.996 58.996 59.232 -0.236 RESID 61 (V): CB 36.362 36.362 35.426 0.936 RESID 61 (V): H 9.671 9.671 8.977 0.694 RESID 62 (A): N 125.768 125.768 123.133 2.635 RESID 62 (A): HA 4.356 4.356 4.760 -0.404 RESID 62 (A): CA 52.418 52.418 51.810 0.608 RESID 62 (A): CB 18.618 18.618 19.754 -1.136 RESID 62 (A): H 8.552 8.552 8.377 0.175 RESID 63 (L): N 123.359 123.359 124.645 -1.286 RESID 63 (L): HA 3.782 3.782 3.753 0.029 RESID 63 (L): CA 58.182 58.182 58.301 -0.119 RESID 63 (L): CB 42.411 42.411 41.840 0.570 RESID 63 (L): H 7.979 7.979 8.128 -0.149 RESID 64 (E): N 113.695 113.695 116.085 -2.390 RESID 64 (E): HA 4.025 4.025 3.876 0.149 RESID 64 (E): CA 58.502 58.502 58.899 -0.397 RESID 64 (E): CB 28.267 28.267 28.730 -0.463 RESID 64 (E): H 8.950 8.950 8.750 0.200 RESID 65 (R): N 118.469 118.469 118.283 0.186 RESID 65 (R): HA 4.245 4.245 4.330 -0.085 RESID 65 (R): CA 54.554 54.554 55.299 -0.745 RESID 65 (R): CB 29.158 29.158 31.018 -1.860 RESID 65 (R): H 8.153 8.153 7.692 0.461 RESID 66 (C): N 119.490 119.490 122.717 -3.227 RESID 66 (C): HA 4.224 4.224 4.347 -0.123 RESID 66 (C): CA 55.125 55.125 57.300 -2.175 RESID 66 (C): CB 37.198 37.198 26.196 11.002 RESID 66 (C): H 7.601 7.601 8.050 -0.449 RESID 67 (P): HA 4.437 4.437 4.225 0.212 RESID 67 (P): CA 62.458 62.458 63.104 -0.646 RESID 67 (P): CB 33.668 33.668 31.768 1.900 RESID 68 (C): N 112.961 112.961 118.145 -5.184 RESID 68 (C): HA 4.328 4.328 4.886 -0.558 RESID 68 (C): CA 56.386 56.386 57.134 -0.748 RESID 68 (C): CB 42.435 42.435 29.732 12.703 RESID 68 (C): H 8.424 8.424 8.569 -0.145 RESID 69 (F): N 118.787 118.787 119.151 -0.364 RESID 69 (F): HA 5.831 5.831 5.859 -0.028 RESID 69 (F): CA 57.124 57.124 57.147 -0.023 RESID 69 (F): CB 42.551 42.551 42.145 0.406 RESID 69 (F): H 8.799 8.799 8.986 -0.187 RESID 70 (H): N 123.887 123.887 124.564 -0.677 RESID 70 (H): HA 4.968 4.968 4.883 0.085 RESID 70 (H): CA 57.755 57.755 56.294 1.462 RESID 70 (H): CB 33.828 33.828 32.383 1.445 RESID 70 (H): H 9.441 9.441 9.722 -0.281 RESID 71 (Q): HA 3.733 3.733 4.103 -0.370 RESID 71 (Q): CA 56.512 56.512 56.758 -0.246 RESID 71 (Q): CB 26.732 26.732 27.081 -0.349 RESID 72 (G): N 104.219 104.219 103.527 0.692 RESID 72 (G): CA 45.486 45.486 45.138 0.348 RESID 72 (G): H 8.665 8.665 8.596 0.069 RESID 73 (K): N 122.208 122.208 121.533 0.675 RESID 73 (K): HA 4.670 4.670 4.547 0.123 RESID 73 (K): CA 54.931 54.931 55.108 -0.177 RESID 73 (K): CB 35.124 35.124 34.421 0.703 RESID 73 (K): H 7.951 7.951 8.112 -0.161 RESID 74 (E): N 122.599 122.599 120.334 2.265 RESID 74 (E): HA 4.322 4.322 5.028 -0.706 RESID 74 (E): CA 55.614 55.614 55.129 0.485 RESID 74 (E): CB 31.797 31.797 31.323 0.474 RESID 74 (E): H 8.216 8.216 8.349 -0.133 RESID 75 (Y): N 124.173 124.173 121.832 2.341 RESID 75 (Y): HA 4.431 4.431 4.916 -0.485 RESID 75 (Y): CA 57.231 57.231 56.497 0.734 RESID 75 (Y): CB 41.874 41.874 42.401 -0.527 RESID 75 (Y): H 8.937 8.937 8.740 0.197 RESID 76 (A): N 124.606 124.606 120.960 3.646 RESID 76 (A): HA 4.357 4.357 4.821 -0.464 RESID 76 (A): CA 49.933 49.933 49.361 0.572 RESID 76 (A): CB 17.807 17.807 19.181 -1.375 RESID 76 (A): H 8.676 8.676 9.875 -1.199 RESID 77 (P): HA 3.854 3.854 4.075 -0.221 RESID 77 (P): CA 63.884 63.884 63.572 0.312 RESID 77 (P): CB 31.167 31.167 31.220 -0.053 RESID 78 (G): N 113.317 113.317 113.878 -0.561 RESID 78 (G): CA 44.966 44.966 44.861 0.105 RESID 78 (G): H 9.487 9.487 8.940 0.547 RESID 79 (E): N 120.804 120.804 121.469 -0.665 RESID 79 (E): HA 4.486 4.486 4.459 0.027 RESID 79 (E): CA 57.610 57.610 56.329 1.281 RESID 79 (E): CB 31.261 31.261 31.322 -0.061 RESID 79 (E): H 8.254 8.254 7.655 0.599 RESID 80 (T): N 110.916 110.916 115.954 -5.038 RESID 80 (T): HA 5.752 5.752 5.583 0.169 RESID 80 (T): CA 59.984 59.984 59.760 0.224 RESID 80 (T): CB 72.217 72.217 70.639 1.578 RESID 80 (T): H 8.132 8.132 8.328 -0.196 RESID 81 (V): N 117.320 117.320 117.418 -0.098 RESID 81 (V): HA 4.204 4.204 4.524 -0.320 RESID 81 (V): CA 59.688 59.688 59.675 0.013 RESID 81 (V): CB 35.482 35.482 35.513 -0.031 RESID 81 (V): H 8.459 8.459 9.128 -0.669 RESID 82 (K): N 123.511 123.511 123.909 -0.398 RESID 82 (K): HA 4.811 4.811 4.515 0.296 RESID 82 (K): CA 54.855 54.855 55.449 -0.594 RESID 82 (K): CB 33.297 33.297 33.817 -0.520 RESID 82 (K): H 8.017 8.017 8.360 -0.343 RESID 83 (I): N 125.653 125.653 124.644 1.009 RESID 83 (I): HA 3.995 3.995 4.163 -0.168 RESID 83 (I): CA 60.858 60.858 60.737 0.121 RESID 83 (I): CB 38.347 38.347 38.701 -0.354 RESID 83 (I): H 8.039 8.039 9.202 -1.163 RESID 84 (G): CA 47.357 47.357 45.216 2.141 RESID 85 (C): N 122.743 122.743 118.020 4.723 RESID 85 (C): HA 4.929 4.929 3.951 0.978 RESID 85 (C): CA 58.558 58.558 59.736 -1.177 RESID 85 (C): CB 37.971 37.971 26.260 11.711 RESID 85 (C): H 8.522 8.522 8.664 -0.142 RESID 86 (N): N 121.768 121.768 119.609 2.159 RESID 86 (N): HA 4.923 4.923 4.829 0.094 RESID 86 (N): CA 53.858 53.858 53.355 0.503 RESID 86 (N): CB 41.629 41.629 40.845 0.784 RESID 86 (N): H 8.165 8.165 8.259 -0.094 RESID 87 (T): N 115.576 115.576 118.644 -3.068 RESID 87 (T): HA 4.613 4.613 5.182 -0.569 RESID 87 (T): CA 62.341 62.341 61.402 0.939 RESID 87 (T): CB 70.460 70.460 71.177 -0.717 RESID 87 (T): H 8.250 8.250 8.252 -0.002 RESID 88 (C): N 124.212 124.212 123.052 1.160 RESID 88 (C): HA 5.544 5.544 5.542 0.002 RESID 88 (C): CA 54.867 54.867 57.142 -2.275 RESID 88 (C): CB 50.459 50.459 32.158 18.301 RESID 88 (C): H 9.054 9.054 9.108 -0.054 RESID 89 (V): N 122.162 122.162 119.595 2.567 RESID 89 (V): HA 5.046 5.046 5.339 -0.293 RESID 89 (V): CA 59.590 59.590 59.550 0.040 RESID 89 (V): CB 35.195 35.195 35.843 -0.648 RESID 89 (V): H 8.888 8.888 8.457 0.431 RESID 90 (C): N 128.312 128.312 128.398 -0.086 RESID 90 (C): HA 4.170 4.170 3.878 0.292 RESID 90 (C): CA 54.727 54.727 57.733 -3.006 RESID 90 (C): CB 36.915 36.915 24.666 12.249 RESID 90 (C): H 8.382 8.382 8.557 -0.175 RESID 91 (R): N 132.067 132.067 129.384 2.683 RESID 91 (R): HA 4.309 4.309 4.562 -0.253 RESID 91 (R): CA 56.304 56.304 55.706 0.598 RESID 91 (R): CB 32.883 32.883 33.858 -0.975 RESID 91 (R): H 9.051 9.051 9.117 -0.066 RESID 92 (D): N 128.437 128.437 126.297 2.140 RESID 92 (D): HA 4.204 4.204 4.280 -0.076 RESID 92 (D): CA 55.745 55.745 55.271 0.474 RESID 92 (D): CB 39.142 39.142 39.430 -0.288 RESID 92 (D): H 9.328 9.328 9.047 0.281 RESID 93 (R): N 108.225 108.225 113.716 -5.491 RESID 93 (R): HA 3.274 3.274 3.628 -0.354 RESID 93 (R): CA 58.401 58.401 57.867 0.534 RESID 93 (R): CB 28.561 28.561 29.547 -0.986 RESID 93 (R): H 8.607 8.607 8.557 0.050 RESID 94 (K): N 121.587 121.587 117.759 3.828 RESID 94 (K): HA 4.524 4.524 4.556 -0.032 RESID 94 (K): CA 53.875 53.875 54.442 -0.567 RESID 94 (K): CB 36.106 36.106 35.456 0.649 RESID 94 (K): H 7.712 7.712 7.390 0.322 RESID 95 (W): N 120.035 120.035 122.983 -2.948 RESID 95 (W): HA 4.812 4.812 4.982 -0.170 RESID 95 (W): CA 55.886 55.886 57.086 -1.200 RESID 95 (W): CB 30.257 30.257 30.518 -0.261 RESID 95 (W): H 8.366 8.366 8.601 -0.235 RESID 96 (N): N 125.356 125.356 123.692 1.664 RESID 96 (N): HA 5.068 5.068 5.016 0.052 RESID 96 (N): CA 52.832 52.832 52.267 0.565 RESID 96 (N): CB 39.532 39.532 39.642 -0.110 RESID 96 (N): H 9.268 9.268 8.920 0.348 RESID 97 (C): HA 5.712 5.712 5.030 0.682 RESID 97 (C): CA 55.808 55.808 58.786 -2.978 RESID 97 (C): CB 47.903 47.903 27.668 20.235 RESID 98 (T): N 112.700 112.700 119.467 -6.767 RESID 98 (T): HA 4.183 4.183 4.113 0.070 RESID 98 (T): CA 62.852 62.852 65.923 -3.071 RESID 98 (T): CB 70.176 70.176 68.946 1.230 RESID 98 (T): H 8.221 8.221 8.933 -0.712 RESID 99 (D): N 120.286 120.286 116.654 3.632 RESID 99 (D): HA 4.649 4.649 4.408 0.241 RESID 99 (D): CA 52.707 52.707 55.501 -2.793 RESID 99 (D): CB 40.809 40.809 39.673 1.136 RESID 99 (D): H 8.038 8.038 8.772 -0.734 RESID 100 (H): N 120.257 120.257 113.335 6.922 RESID 100 (H): HA 4.655 4.655 4.719 -0.064 RESID 100 (H): CA 55.554 55.554 54.754 0.800 RESID 100 (H): CB 30.875 30.875 30.600 0.275 RESID 100 (H): H 8.654 8.654 7.962 0.692 RESID 101 (V): N 123.478 123.478 119.681 3.797 RESID 101 (V): HA 3.982 3.982 3.908 0.074 RESID 101 (V): CA 62.929 62.929 62.582 0.347 RESID 101 (V): CB 31.843 31.843 32.971 -1.128 RESID 101 (V): H 8.687 8.687 8.171 0.516 RESID 102 (C): N 125.981 125.981 128.033 -2.052 RESID 102 (C): HA 4.844 4.844 4.161 0.683 RESID 102 (C): CA 52.964 52.964 58.349 -5.386 RESID 102 (C): CB 37.591 37.591 25.449 12.142 RESID 102 (C): H 8.700 8.700 8.487 0.213 N HA C CA CB H RESID 3 (M): ----- -0.157 ----- 0.595 -1.325 ----- RESID 6 (C): -0.001 ----- ----- ----- ----- -0.080 RESID 8 (P): ----- -0.074 ----- 0.616 -0.503 ----- RESID 9 (P): ----- 0.167 ----- 0.400 2.674 ----- RESID 10 (M): 1.745 -0.310 ----- 3.978 0.841 0.682 RESID 11 (V): -0.364 0.666 ----- -3.616 4.157 1.155 RESID 12 (K): 0.321 -0.242 ----- 0.692 0.156 0.314 RESID 13 (L): 9.521 -0.378 ----- -0.132 -1.489 0.207 RESID 14 (V): 10.837 -0.383 ----- 1.821 -2.127 0.728 RESID 15 (C): 6.792 -0.309 ----- -2.273 14.961 0.007 RESID 16 (P): ----- 0.225 ----- -0.795 -0.225 ----- RESID 17 (A): 3.309 0.039 ----- -0.727 0.253 0.295 RESID 18 (D): -1.909 -0.180 ----- -0.105 -0.542 -0.088 RESID 19 (N): 0.796 0.098 ----- -0.487 0.649 -0.497 RESID 20 (L): ----- -0.452 ----- 0.443 -0.568 ----- RESID 21 (R): -2.084 -0.118 ----- 0.092 -0.961 -0.202 RESID 22 (A): -0.009 -0.197 ----- 0.460 1.001 -0.743 RESID 23 (E): -3.558 0.213 ----- 0.237 ----- -0.766 RESID 25 (L): ----- 0.101 ----- 0.433 -0.296 ----- RESID 26 (E): -0.731 ----- ----- ----- ----- -0.159 RESID 28 (T): ----- ----- ----- ----- 1.221 ----- RESID 29 (K): 9.664 0.239 ----- -0.504 0.620 1.061 RESID 30 (T): -0.223 0.477 ----- -1.160 1.203 -0.266 RESID 31 (C): -6.866 0.338 ----- -5.322 9.945 -0.673 RESID 32 (Q): -2.324 0.176 ----- -0.134 0.704 0.269 RESID 33 (N): 1.915 -0.026 ----- -0.865 -0.116 -0.085 RESID 34 (Y): -2.384 -0.235 ----- 2.105 0.410 -1.251 RESID 35 (D): -1.832 -0.021 ----- 0.760 -0.542 -0.234 RESID 36 (L): 0.805 -0.134 ----- 0.021 -1.975 0.405 RESID 37 (E): -1.091 -0.115 ----- -0.854 0.145 0.033 RESID 39 (M): ----- -0.045 ----- -2.127 -1.314 ----- RESID 40 (S): -0.173 -0.256 ----- -0.134 -0.261 -0.121 RESID 41 (M): ----- 0.037 ----- -1.166 ----- ----- RESID 42 (G): 1.001 ----- ----- 0.711 ----- -0.186 RESID 43 (C): 3.359 0.159 ----- ----- 12.943 0.170 RESID 44 (V): ----- -0.052 ----- 0.559 -1.513 ----- RESID 45 (S): 3.610 -0.416 ----- 0.661 0.377 -0.116 RESID 46 (G): -4.372 ----- ----- 0.376 ----- 0.277 RESID 47 (C): 0.086 -0.505 ----- -2.237 13.253 0.005 RESID 48 (L): 4.369 -0.250 ----- 1.046 1.006 0.858 RESID 49 (C): -0.130 -0.647 ----- -1.679 8.696 0.561 RESID 52 (G): ----- ----- ----- -0.848 ----- ----- RESID 53 (M): -1.322 -0.421 ----- 1.502 1.810 0.902 RESID 54 (V): 0.112 -0.215 ----- -0.234 -0.050 0.115 RESID 55 (R): -2.929 0.424 ----- -0.666 0.703 0.196 RESID 56 (H): 0.068 -0.142 ----- 2.283 2.051 -0.440 RESID 57 (E): -3.062 -0.321 ----- 0.657 -1.379 -0.351 RESID 58 (N): 5.660 0.081 ----- -0.519 1.186 0.124 RESID 59 (R): -0.075 0.042 ----- -0.183 -0.366 0.009 RESID 60 (C): -4.666 -0.010 ----- -4.033 13.856 -0.070 RESID 61 (V): -2.253 0.052 ----- -0.236 0.936 0.694 RESID 62 (A): 2.635 -0.404 ----- 0.608 -1.136 0.175 RESID 63 (L): -1.286 0.029 ----- -0.119 0.570 -0.149 RESID 64 (E): -2.390 0.149 ----- -0.397 -0.463 0.200 RESID 65 (R): 0.186 -0.085 ----- -0.745 -1.860 0.461 RESID 66 (C): -3.227 -0.123 ----- -2.175 11.002 -0.449 RESID 67 (P): ----- 0.212 ----- -0.646 1.900 ----- RESID 68 (C): -5.184 -0.558 ----- -0.748 12.703 -0.145 RESID 69 (F): -0.364 -0.028 ----- -0.023 0.406 -0.187 RESID 70 (H): -0.677 0.085 ----- 1.462 1.445 -0.281 RESID 71 (Q): ----- -0.370 ----- -0.246 -0.349 ----- RESID 72 (G): 0.692 ----- ----- 0.348 ----- 0.069 RESID 73 (K): 0.675 0.123 ----- -0.177 0.703 -0.161 RESID 74 (E): 2.265 -0.706 ----- 0.485 0.474 -0.133 RESID 75 (Y): 2.341 -0.485 ----- 0.734 -0.527 0.197 RESID 76 (A): 3.646 -0.464 ----- 0.572 -1.375 -1.199 RESID 77 (P): ----- -0.221 ----- 0.312 -0.053 ----- RESID 78 (G): -0.561 ----- ----- 0.105 ----- 0.547 RESID 79 (E): -0.665 0.027 ----- 1.281 -0.061 0.599 RESID 80 (T): -5.038 0.169 ----- 0.224 1.578 -0.196 RESID 81 (V): -0.098 -0.320 ----- 0.013 -0.031 -0.669 RESID 82 (K): -0.398 0.296 ----- -0.594 -0.520 -0.343 RESID 83 (I): 1.009 -0.168 ----- 0.121 -0.354 -1.163 RESID 84 (G): ----- ----- ----- 2.141 ----- ----- RESID 85 (C): 4.723 0.978 ----- -1.177 11.711 -0.142 RESID 86 (N): 2.159 0.094 ----- 0.503 0.784 -0.094 RESID 87 (T): -3.068 -0.569 ----- 0.939 -0.717 -0.002 RESID 88 (C): 1.160 0.002 ----- -2.275 18.301 -0.054 RESID 89 (V): 2.567 -0.293 ----- 0.040 -0.648 0.431 RESID 90 (C): -0.086 0.292 ----- -3.006 12.249 -0.175 RESID 91 (R): 2.683 -0.253 ----- 0.598 -0.975 -0.066 RESID 92 (D): 2.140 -0.076 ----- 0.474 -0.288 0.281 RESID 93 (R): -5.491 -0.354 ----- 0.534 -0.986 0.050 RESID 94 (K): 3.828 -0.032 ----- -0.567 0.649 0.322 RESID 95 (W): -2.948 -0.170 ----- -1.200 -0.261 -0.235 RESID 96 (N): 1.664 0.052 ----- 0.565 -0.110 0.348 RESID 97 (C): ----- 0.682 ----- -2.978 20.235 ----- RESID 98 (T): -6.767 0.070 ----- -3.071 1.230 -0.712 RESID 99 (D): 3.632 0.241 ----- -2.793 1.136 -0.734 RESID 100 (H): 6.922 -0.064 ----- 0.800 0.275 0.692 RESID 101 (V): 3.797 0.074 ----- 0.347 -1.128 0.516 RESID 102 (C): -2.052 0.683 ----- -5.386 12.142 0.213 DATA CS_STAT_INFO N RMS: 3.508 ppm Count: 76 Average Difference: -0.395 +/- 3.509 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 96 Average Difference: 0.014 +/- 0.330 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: 1.547 ppm Count: 89 Average Difference: 0.301 +/- 1.526 ppm DATA CS_STAT_INFO CB RMS: 5.470 ppm Count: 83 Average Difference: -2.141 +/- 5.064 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 76 Average Difference: -0.007 +/- 0.485 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.314 4.314 4.292 0.022 RESID 2 (A): CA 52.571 52.571 53.688 -1.117 RESID 2 (A): CB 19.315 19.315 18.776 0.539 RESID 3 (M): HA 4.438 4.438 4.255 0.183 RESID 3 (M): CA 55.752 55.752 55.899 -0.147 RESID 3 (M): CB 32.785 32.785 31.989 0.796 RESID 6 (C): N 123.547 123.547 118.646 4.901 RESID 6 (C): H 8.184 8.184 8.218 -0.034 RESID 8 (P): HA 4.565 4.565 4.553 0.012 RESID 8 (P): CA 62.078 62.078 61.397 0.681 RESID 8 (P): CB 30.636 30.636 31.334 -0.698 RESID 9 (P): HA 4.564 4.564 4.611 -0.047 RESID 9 (P): CA 64.007 64.007 62.511 1.496 RESID 9 (P): CB 33.632 33.632 32.592 1.040 RESID 10 (M): N 123.176 123.176 122.456 0.720 RESID 10 (M): HA 4.346 4.346 4.667 -0.321 RESID 10 (M): CA 57.932 57.932 55.529 2.403 RESID 10 (M): CB 33.859 33.859 34.268 -0.409 RESID 10 (M): H 8.759 8.759 8.624 0.135 RESID 11 (V): N 116.266 116.266 119.681 -3.415 RESID 11 (V): HA 4.301 4.301 4.298 0.003 RESID 11 (V): CA 59.732 59.732 61.149 -1.417 RESID 11 (V): CB 35.145 35.145 33.103 2.042 RESID 11 (V): H 8.855 8.855 7.771 1.084 RESID 12 (K): N 125.383 125.383 128.153 -2.770 RESID 12 (K): HA 4.371 4.371 4.766 -0.395 RESID 12 (K): CA 56.715 56.715 55.852 0.863 RESID 12 (K): CB 33.170 33.170 33.269 -0.099 RESID 12 (K): H 8.448 8.448 8.524 -0.076 RESID 13 (L): N 132.136 132.136 126.082 6.054 RESID 13 (L): HA 4.549 4.549 4.921 -0.372 RESID 13 (L): CA 54.112 54.112 54.191 -0.078 RESID 13 (L): CB 43.288 43.288 43.958 -0.670 RESID 13 (L): H 9.145 9.145 9.077 0.068 RESID 14 (V): N 127.590 127.590 117.747 9.843 RESID 14 (V): HA 4.149 4.149 4.458 -0.309 RESID 14 (V): CA 61.132 61.132 60.086 1.046 RESID 14 (V): CB 32.365 32.365 34.197 -1.832 RESID 14 (V): H 8.578 8.578 7.987 0.591 RESID 15 (C): N 129.201 129.201 124.091 5.110 RESID 15 (C): HA 4.291 4.291 4.681 -0.390 RESID 15 (C): CA 56.014 56.014 57.507 -1.493 RESID 15 (C): CB 40.082 40.082 26.267 13.816 RESID 15 (C): H 8.643 8.643 8.554 0.089 RESID 16 (P): HA 4.497 4.497 4.313 0.184 RESID 16 (P): CA 62.350 62.350 63.303 -0.953 RESID 16 (P): CB 32.151 32.151 32.205 -0.054 RESID 17 (A): N 124.507 124.507 121.915 2.592 RESID 17 (A): HA 4.120 4.120 4.106 0.014 RESID 17 (A): CA 53.417 53.417 54.198 -0.781 RESID 17 (A): CB 18.882 18.882 18.709 0.173 RESID 17 (A): H 8.553 8.553 8.393 0.160 RESID 18 (D): N 114.322 114.322 116.256 -1.934 RESID 18 (D): HA 4.505 4.505 4.813 -0.308 RESID 18 (D): CA 53.654 53.654 53.418 0.236 RESID 18 (D): CB 40.387 40.387 40.159 0.228 RESID 18 (D): H 8.116 8.116 8.088 0.028 RESID 19 (N): N 115.834 115.834 117.580 -1.746 RESID 19 (N): HA 4.656 4.656 4.322 0.334 RESID 19 (N): CA 53.230 53.230 52.908 0.322 RESID 19 (N): CB 38.076 38.076 38.089 -0.013 RESID 19 (N): H 7.669 7.669 7.487 0.182 RESID 20 (L): HA 4.287 4.287 4.184 0.103 RESID 20 (L): CA 55.807 55.807 57.174 -1.367 RESID 20 (L): CB 41.758 41.758 41.408 0.350 RESID 21 (R): N 117.867 117.867 118.187 -0.320 RESID 21 (R): HA 4.303 4.303 4.345 -0.042 RESID 21 (R): CA 55.632 55.632 56.051 -0.419 RESID 21 (R): CB 29.732 29.732 29.850 -0.118 RESID 21 (R): H 7.897 7.897 7.877 0.020 RESID 22 (A): N 123.746 123.746 122.769 0.977 RESID 22 (A): HA 4.215 4.215 4.479 -0.264 RESID 22 (A): CA 52.261 52.261 52.477 -0.216 RESID 22 (A): CB 20.466 20.466 20.606 -0.140 RESID 22 (A): H 7.345 7.345 7.772 -0.427 RESID 23 (E): N 119.157 119.157 122.533 -3.376 RESID 23 (E): HA 4.542 4.542 4.452 0.090 RESID 23 (E): CA 56.544 56.544 55.621 0.923 RESID 23 (E): H 8.061 8.061 8.017 0.044 RESID 25 (L): HA 4.315 4.315 3.949 0.366 RESID 25 (L): CA 55.313 55.313 55.759 -0.446 RESID 25 (L): CB 42.152 42.152 42.490 -0.339 RESID 26 (E): N 121.770 121.770 117.980 3.790 RESID 26 (E): H 8.165 8.165 8.150 0.015 RESID 28 (T): CB 70.366 70.366 70.589 -0.223 RESID 29 (K): N 128.269 128.269 121.949 6.320 RESID 29 (K): HA 5.059 5.059 4.574 0.485 RESID 29 (K): CA 54.874 54.874 55.882 -1.008 RESID 29 (K): CB 34.598 34.598 32.974 1.624 RESID 29 (K): H 8.762 8.762 8.397 0.365 RESID 30 (T): N 116.019 116.019 113.853 2.166 RESID 30 (T): HA 5.450 5.450 4.929 0.521 RESID 30 (T): CA 58.958 58.958 59.658 -0.700 RESID 30 (T): CB 72.724 72.724 72.588 0.136 RESID 30 (T): H 9.410 9.410 8.041 1.369 RESID 31 (C): N 115.821 115.821 119.004 -3.183 RESID 31 (C): HA 4.376 4.376 4.169 0.207 RESID 31 (C): CA 57.480 57.480 61.398 -3.918 RESID 31 (C): CB 36.316 36.316 25.911 10.405 RESID 31 (C): H 8.587 8.587 9.409 -0.822 RESID 32 (Q): N 115.926 115.926 119.333 -3.407 RESID 32 (Q): HA 4.127 4.127 4.248 -0.121 RESID 32 (Q): CA 58.102 58.102 57.814 0.288 RESID 32 (Q): CB 29.341 29.341 28.338 1.003 RESID 32 (Q): H 8.303 8.303 8.581 -0.278 RESID 33 (N): N 117.107 117.107 116.621 0.486 RESID 33 (N): HA 4.760 4.760 4.929 -0.169 RESID 33 (N): CA 51.927 51.927 53.314 -1.387 RESID 33 (N): CB 39.325 39.325 40.185 -0.860 RESID 33 (N): H 7.925 7.925 8.073 -0.148 RESID 34 (Y): N 120.190 120.190 120.833 -0.643 RESID 34 (Y): HA 3.885 3.885 4.129 -0.244 RESID 34 (Y): CA 63.779 63.779 61.362 2.417 RESID 34 (Y): CB 39.078 39.078 38.954 0.124 RESID 34 (Y): H 7.310 7.310 8.620 -1.310 RESID 35 (D): N 113.579 113.579 115.281 -1.702 RESID 35 (D): HA 4.507 4.507 4.678 -0.171 RESID 35 (D): CA 54.482 54.482 54.053 0.429 RESID 35 (D): CB 41.078 41.078 41.376 -0.298 RESID 35 (D): H 8.291 8.291 8.461 -0.170 RESID 36 (L): N 120.878 120.878 120.006 0.872 RESID 36 (L): HA 4.406 4.406 4.629 -0.223 RESID 36 (L): CA 53.959 53.959 53.577 0.382 RESID 36 (L): CB 42.569 42.569 44.737 -2.168 RESID 36 (L): H 7.787 7.787 7.384 0.403 RESID 37 (E): N 122.509 122.509 124.960 -2.451 RESID 37 (E): HA 4.120 4.120 4.174 -0.054 RESID 37 (E): CA 56.295 56.295 56.844 -0.549 RESID 37 (E): CB 30.252 30.252 29.722 0.530 RESID 37 (E): H 8.490 8.490 8.488 0.002 RESID 39 (M): HA 4.588 4.588 3.991 0.597 RESID 39 (M): CA 54.180 54.180 56.055 -1.875 RESID 39 (M): CB 31.754 31.754 31.699 0.055 RESID 40 (S): N 118.194 118.194 111.706 6.488 RESID 40 (S): HA 4.288 4.288 4.007 0.281 RESID 40 (S): CA 58.207 58.207 60.905 -2.698 RESID 40 (S): CB 63.324 63.324 62.867 0.457 RESID 40 (S): H 8.374 8.374 8.072 0.302 RESID 41 (M): HA 4.677 4.677 4.583 0.094 RESID 41 (M): CA 54.482 54.482 55.916 -1.434 RESID 42 (G): N 111.120 111.120 109.149 1.971 RESID 42 (G): CA 45.423 45.423 44.832 0.591 RESID 42 (G): H 8.035 8.035 8.035 -0.000 RESID 43 (C): N 126.270 126.270 123.322 2.948 RESID 43 (C): HA 4.556 4.556 4.675 -0.119 RESID 43 (C): CB 38.600 38.600 24.637 13.963 RESID 43 (C): H 8.463 8.463 8.515 -0.052 RESID 44 (V): HA 4.218 4.218 4.493 -0.275 RESID 44 (V): CA 62.334 62.334 59.627 2.707 RESID 44 (V): CB 34.050 34.050 34.851 -0.801 RESID 45 (S): N 126.084 126.084 118.279 7.805 RESID 45 (S): HA 4.528 4.528 4.760 -0.232 RESID 45 (S): CA 59.211 59.211 58.738 0.473 RESID 45 (S): CB 64.191 64.191 63.768 0.423 RESID 45 (S): H 8.484 8.484 8.418 0.066 RESID 46 (G): N 107.758 107.758 111.093 -3.335 RESID 46 (G): CA 45.758 45.758 45.221 0.537 RESID 46 (G): H 8.516 8.516 8.206 0.310 RESID 47 (C): N 120.532 120.532 120.068 0.464 RESID 47 (C): HA 5.227 5.227 5.765 -0.538 RESID 47 (C): CA 54.413 54.413 56.822 -2.409 RESID 47 (C): CB 41.276 41.276 27.711 13.565 RESID 47 (C): H 8.554 8.554 8.187 0.367 RESID 48 (L): N 125.794 125.794 124.165 1.629 RESID 48 (L): HA 4.686 4.686 4.833 -0.147 RESID 48 (L): CA 53.774 53.774 52.568 1.206 RESID 48 (L): CB 45.572 45.572 45.692 -0.120 RESID 48 (L): H 9.410 9.410 8.253 1.157 RESID 49 (C): N 119.162 119.162 119.734 -0.572 RESID 49 (C): HA 4.522 4.522 4.698 -0.176 RESID 49 (C): CA 54.090 54.090 57.535 -3.445 RESID 49 (C): CB 36.633 36.633 27.320 9.313 RESID 49 (C): H 9.188 9.188 8.755 0.433 RESID 52 (G): CA 44.936 44.936 45.011 -0.075 RESID 53 (M): N 118.736 118.736 119.122 -0.386 RESID 53 (M): HA 5.043 5.043 5.081 -0.038 RESID 53 (M): CA 54.425 54.425 54.874 -0.449 RESID 53 (M): CB 37.090 37.090 36.165 0.925 RESID 53 (M): H 8.297 8.297 7.526 0.771 RESID 54 (V): N 113.319 113.319 114.710 -1.391 RESID 54 (V): HA 4.576 4.576 4.779 -0.203 RESID 54 (V): CA 58.879 58.879 59.518 -0.639 RESID 54 (V): CB 35.361 35.361 34.501 0.860 RESID 54 (V): H 9.126 9.126 9.081 0.045 RESID 55 (R): N 122.532 122.532 124.607 -2.075 RESID 55 (R): HA 4.980 4.980 4.760 0.220 RESID 55 (R): CA 55.602 55.602 56.009 -0.407 RESID 55 (R): CB 31.287 31.287 30.442 0.845 RESID 55 (R): H 8.490 8.490 8.822 -0.332 RESID 56 (H): N 126.203 126.203 124.186 2.017 RESID 56 (H): HA 4.858 4.858 4.793 0.065 RESID 56 (H): CA 56.971 56.971 55.349 1.622 RESID 56 (H): CB 34.758 34.758 32.653 2.106 RESID 56 (H): H 9.100 9.100 9.346 -0.246 RESID 57 (E): N 125.530 125.530 128.429 -2.899 RESID 57 (E): HA 3.563 3.563 3.792 -0.229 RESID 57 (E): CA 57.676 57.676 57.252 0.424 RESID 57 (E): CB 26.921 26.921 28.188 -1.266 RESID 57 (E): H 8.953 8.953 9.216 -0.263 RESID 58 (N): N 114.182 114.182 110.310 3.872 RESID 58 (N): HA 4.407 4.407 4.401 0.006 RESID 58 (N): CA 53.973 53.973 54.347 -0.374 RESID 58 (N): CB 38.074 38.074 37.839 0.235 RESID 58 (N): H 8.687 8.687 8.562 0.125 RESID 59 (R): N 118.232 118.232 118.690 -0.458 RESID 59 (R): HA 4.750 4.750 4.666 0.084 RESID 59 (R): CA 54.554 54.554 54.456 0.098 RESID 59 (R): CB 33.324 33.324 33.567 -0.243 RESID 59 (R): H 8.027 8.027 8.029 -0.002 RESID 60 (C): N 117.965 117.965 122.560 -4.595 RESID 60 (C): HA 5.477 5.477 5.441 0.036 RESID 60 (C): CA 53.980 53.980 58.027 -4.047 RESID 60 (C): CB 40.976 40.976 26.515 14.461 RESID 60 (C): H 8.703 8.703 8.773 -0.070 RESID 61 (V): N 119.418 119.418 121.492 -2.074 RESID 61 (V): HA 4.625 4.625 4.611 0.014 RESID 61 (V): CA 58.996 58.996 59.200 -0.204 RESID 61 (V): CB 36.362 36.362 35.079 1.283 RESID 61 (V): H 9.671 9.671 9.064 0.607 RESID 62 (A): N 125.768 125.768 123.238 2.530 RESID 62 (A): HA 4.356 4.356 4.510 -0.154 RESID 62 (A): CA 52.418 52.418 51.959 0.459 RESID 62 (A): CB 18.618 18.618 19.849 -1.231 RESID 62 (A): H 8.552 8.552 8.335 0.216 RESID 63 (L): N 123.359 123.359 124.239 -0.880 RESID 63 (L): HA 3.782 3.782 3.791 -0.009 RESID 63 (L): CA 58.182 58.182 58.735 -0.553 RESID 63 (L): CB 42.411 42.411 41.537 0.874 RESID 63 (L): H 7.979 7.979 8.260 -0.281 RESID 64 (E): N 113.695 113.695 115.255 -1.560 RESID 64 (E): HA 4.025 4.025 3.937 0.088 RESID 64 (E): CA 58.502 58.502 58.545 -0.043 RESID 64 (E): CB 28.267 28.267 28.698 -0.431 RESID 64 (E): H 8.950 8.950 8.636 0.314 RESID 65 (R): N 118.469 118.469 118.281 0.188 RESID 65 (R): HA 4.245 4.245 4.388 -0.143 RESID 65 (R): CA 54.554 54.554 55.575 -1.021 RESID 65 (R): CB 29.158 29.158 31.310 -2.152 RESID 65 (R): H 8.153 8.153 7.812 0.341 RESID 66 (C): N 119.490 119.490 120.687 -1.197 RESID 66 (C): HA 4.224 4.224 4.309 -0.085 RESID 66 (C): CA 55.125 55.125 58.393 -3.268 RESID 66 (C): CB 37.198 37.198 26.890 10.309 RESID 66 (C): H 7.601 7.601 7.585 0.016 RESID 67 (P): HA 4.437 4.437 4.155 0.282 RESID 67 (P): CA 62.458 62.458 62.296 0.162 RESID 67 (P): CB 33.668 33.668 31.937 1.731 RESID 68 (C): N 112.961 112.961 115.697 -2.736 RESID 68 (C): HA 4.328 4.328 4.421 -0.093 RESID 68 (C): CA 56.386 56.386 56.011 0.375 RESID 68 (C): CB 42.435 42.435 29.825 12.610 RESID 68 (C): H 8.424 8.424 8.084 0.340 RESID 69 (F): N 118.787 118.787 117.587 1.200 RESID 69 (F): HA 5.831 5.831 6.017 -0.186 RESID 69 (F): CA 57.124 57.124 57.165 -0.041 RESID 69 (F): CB 42.551 42.551 42.561 -0.010 RESID 69 (F): H 8.799 8.799 8.739 0.060 RESID 70 (H): N 123.887 123.887 123.576 0.311 RESID 70 (H): HA 4.968 4.968 4.822 0.146 RESID 70 (H): CA 57.755 57.755 55.691 2.064 RESID 70 (H): CB 33.828 33.828 31.843 1.985 RESID 70 (H): H 9.441 9.441 9.827 -0.386 RESID 71 (Q): HA 3.733 3.733 3.869 -0.136 RESID 71 (Q): CA 56.512 56.512 56.169 0.343 RESID 71 (Q): CB 26.732 26.732 27.518 -0.786 RESID 72 (G): N 104.219 104.219 102.082 2.137 RESID 72 (G): CA 45.486 45.486 45.345 0.141 RESID 72 (G): H 8.665 8.665 8.581 0.084 RESID 73 (K): N 122.208 122.208 121.492 0.716 RESID 73 (K): HA 4.670 4.670 4.536 0.134 RESID 73 (K): CA 54.931 54.931 55.401 -0.470 RESID 73 (K): CB 35.124 35.124 34.214 0.910 RESID 73 (K): H 7.951 7.951 7.727 0.224 RESID 74 (E): N 122.599 122.599 123.130 -0.531 RESID 74 (E): HA 4.322 4.322 5.164 -0.842 RESID 74 (E): CA 55.614 55.614 55.078 0.536 RESID 74 (E): CB 31.797 31.797 30.996 0.801 RESID 74 (E): H 8.216 8.216 8.519 -0.303 RESID 75 (Y): N 124.173 124.173 124.997 -0.824 RESID 75 (Y): HA 4.431 4.431 4.767 -0.336 RESID 75 (Y): CA 57.231 57.231 56.694 0.537 RESID 75 (Y): CB 41.874 41.874 41.809 0.065 RESID 75 (Y): H 8.937 8.937 9.163 -0.226 RESID 76 (A): N 124.606 124.606 120.815 3.791 RESID 76 (A): HA 4.357 4.357 4.669 -0.312 RESID 76 (A): CA 49.933 49.933 48.817 1.116 RESID 76 (A): CB 17.807 17.807 19.752 -1.945 RESID 76 (A): H 8.676 8.676 8.644 0.032 RESID 77 (P): HA 3.854 3.854 3.834 0.020 RESID 77 (P): CA 63.884 63.884 63.741 0.143 RESID 77 (P): CB 31.167 31.167 31.087 0.080 RESID 78 (G): N 113.317 113.317 112.874 0.443 RESID 78 (G): CA 44.966 44.966 44.995 -0.029 RESID 78 (G): H 9.487 9.487 8.603 0.884 RESID 79 (E): N 120.804 120.804 121.519 -0.715 RESID 79 (E): HA 4.486 4.486 4.486 -0.000 RESID 79 (E): CA 57.610 57.610 55.648 1.962 RESID 79 (E): CB 31.261 31.261 30.809 0.452 RESID 79 (E): H 8.254 8.254 7.657 0.597 RESID 80 (T): N 110.916 110.916 116.678 -5.762 RESID 80 (T): HA 5.752 5.752 5.471 0.281 RESID 80 (T): CA 59.984 59.984 59.726 0.258 RESID 80 (T): CB 72.217 72.217 70.465 1.752 RESID 80 (T): H 8.132 8.132 8.282 -0.150 RESID 81 (V): N 117.320 117.320 117.875 -0.555 RESID 81 (V): HA 4.204 4.204 4.573 -0.369 RESID 81 (V): CA 59.688 59.688 59.838 -0.150 RESID 81 (V): CB 35.482 35.482 35.313 0.169 RESID 81 (V): H 8.459 8.459 8.895 -0.436 RESID 82 (K): N 123.511 123.511 123.829 -0.318 RESID 82 (K): HA 4.811 4.811 4.497 0.314 RESID 82 (K): CA 54.855 54.855 55.563 -0.708 RESID 82 (K): CB 33.297 33.297 33.434 -0.137 RESID 82 (K): H 8.017 8.017 8.317 -0.300 RESID 83 (I): N 125.653 125.653 127.304 -1.651 RESID 83 (I): HA 3.995 3.995 4.331 -0.336 RESID 83 (I): CA 60.858 60.858 59.865 0.993 RESID 83 (I): CB 38.347 38.347 40.261 -1.914 RESID 83 (I): H 8.039 8.039 9.008 -0.969 RESID 84 (G): CA 47.357 47.357 47.231 0.126 RESID 85 (C): N 122.743 122.743 122.736 0.007 RESID 85 (C): HA 4.929 4.929 5.025 -0.096 RESID 85 (C): CA 58.558 58.558 56.070 2.488 RESID 85 (C): CB 37.971 37.971 27.605 10.366 RESID 85 (C): H 8.522 8.522 8.671 -0.149 RESID 86 (N): N 121.768 121.768 119.318 2.450 RESID 86 (N): HA 4.923 4.923 4.725 0.198 RESID 86 (N): CA 53.858 53.858 51.504 2.354 RESID 86 (N): CB 41.629 41.629 40.589 1.040 RESID 86 (N): H 8.165 8.165 8.113 0.052 RESID 87 (T): N 115.576 115.576 114.696 0.880 RESID 87 (T): HA 4.613 4.613 5.040 -0.427 RESID 87 (T): CA 62.341 62.341 61.599 0.742 RESID 87 (T): CB 70.460 70.460 70.759 -0.299 RESID 87 (T): H 8.250 8.250 8.266 -0.016 RESID 88 (C): N 124.212 124.212 123.899 0.313 RESID 88 (C): HA 5.544 5.544 5.545 -0.001 RESID 88 (C): CA 54.867 54.867 57.106 -2.239 RESID 88 (C): CB 50.459 50.459 31.787 18.672 RESID 88 (C): H 9.054 9.054 8.945 0.109 RESID 89 (V): N 122.162 122.162 121.413 0.749 RESID 89 (V): HA 5.046 5.046 5.310 -0.264 RESID 89 (V): CA 59.590 59.590 59.584 0.006 RESID 89 (V): CB 35.195 35.195 36.275 -1.080 RESID 89 (V): H 8.888 8.888 8.300 0.588 RESID 90 (C): N 128.312 128.312 127.050 1.262 RESID 90 (C): HA 4.170 4.170 3.796 0.374 RESID 90 (C): CA 54.727 54.727 58.960 -4.233 RESID 90 (C): CB 36.915 36.915 24.042 12.873 RESID 90 (C): H 8.382 8.382 8.393 -0.011 RESID 91 (R): N 132.067 132.067 125.710 6.357 RESID 91 (R): HA 4.309 4.309 4.504 -0.195 RESID 91 (R): CA 56.304 56.304 55.517 0.787 RESID 91 (R): CB 32.883 32.883 33.784 -0.901 RESID 91 (R): H 9.051 9.051 9.045 0.006 RESID 92 (D): N 128.437 128.437 127.139 1.298 RESID 92 (D): HA 4.204 4.204 4.292 -0.088 RESID 92 (D): CA 55.745 55.745 55.289 0.456 RESID 92 (D): CB 39.142 39.142 39.203 -0.061 RESID 92 (D): H 9.328 9.328 9.047 0.281 RESID 93 (R): N 108.225 108.225 109.808 -1.583 RESID 93 (R): HA 3.274 3.274 3.622 -0.348 RESID 93 (R): CA 58.401 58.401 57.934 0.467 RESID 93 (R): CB 28.561 28.561 29.175 -0.614 RESID 93 (R): H 8.607 8.607 8.507 0.100 RESID 94 (K): N 121.587 121.587 116.954 4.633 RESID 94 (K): HA 4.524 4.524 4.592 -0.068 RESID 94 (K): CA 53.875 53.875 54.310 -0.435 RESID 94 (K): CB 36.106 36.106 35.468 0.638 RESID 94 (K): H 7.712 7.712 7.358 0.354 RESID 95 (W): N 120.035 120.035 121.411 -1.376 RESID 95 (W): HA 4.812 4.812 4.970 -0.158 RESID 95 (W): CA 55.886 55.886 57.091 -1.205 RESID 95 (W): CB 30.257 30.257 30.512 -0.256 RESID 95 (W): H 8.366 8.366 8.651 -0.285 RESID 96 (N): N 125.356 125.356 123.128 2.228 RESID 96 (N): HA 5.068 5.068 5.006 0.062 RESID 96 (N): CA 52.832 52.832 52.206 0.626 RESID 96 (N): CB 39.532 39.532 40.026 -0.494 RESID 96 (N): H 9.268 9.268 9.058 0.210 RESID 97 (C): HA 5.712 5.712 5.158 0.554 RESID 97 (C): CA 55.808 55.808 58.708 -2.900 RESID 97 (C): CB 47.903 47.903 28.032 19.871 RESID 98 (T): N 112.700 112.700 119.532 -6.832 RESID 98 (T): HA 4.183 4.183 4.079 0.104 RESID 98 (T): CA 62.852 62.852 66.242 -3.390 RESID 98 (T): CB 70.176 70.176 69.226 0.950 RESID 98 (T): H 8.221 8.221 8.671 -0.450 RESID 99 (D): N 120.286 120.286 115.033 5.253 RESID 99 (D): HA 4.649 4.649 4.171 0.478 RESID 99 (D): CA 52.707 52.707 55.040 -2.333 RESID 99 (D): CB 40.809 40.809 39.042 1.767 RESID 99 (D): H 8.038 8.038 8.539 -0.501 RESID 100 (H): N 120.257 120.257 116.238 4.019 RESID 100 (H): HA 4.655 4.655 4.321 0.334 RESID 100 (H): CA 55.554 55.554 56.553 -0.999 RESID 100 (H): CB 30.875 30.875 29.685 1.190 RESID 100 (H): H 8.654 8.654 7.241 1.413 RESID 101 (V): N 123.478 123.478 119.197 4.281 RESID 101 (V): HA 3.982 3.982 4.085 -0.103 RESID 101 (V): CA 62.929 62.929 63.432 -0.503 RESID 101 (V): CB 31.843 31.843 32.187 -0.344 RESID 101 (V): H 8.687 8.687 8.224 0.463 RESID 102 (C): N 125.981 125.981 128.013 -2.032 RESID 102 (C): HA 4.844 4.844 4.434 0.410 RESID 102 (C): CA 52.964 52.964 59.399 -6.435 RESID 102 (C): CB 37.591 37.591 24.294 13.297 RESID 102 (C): H 8.700 8.700 8.774 -0.074 N HA C CA CB H RESID 3 (M): ----- 0.183 ----- -0.147 0.796 ----- RESID 6 (C): 4.901 ----- ----- ----- ----- -0.034 RESID 8 (P): ----- 0.012 ----- 0.681 -0.698 ----- RESID 9 (P): ----- -0.047 ----- 1.496 1.040 ----- RESID 10 (M): 0.720 -0.321 ----- 2.403 -0.409 0.135 RESID 11 (V): -3.415 0.003 ----- -1.417 2.042 1.084 RESID 12 (K): -2.770 -0.395 ----- 0.863 -0.099 -0.076 RESID 13 (L): 6.054 -0.372 ----- -0.078 -0.670 0.068 RESID 14 (V): 9.843 -0.309 ----- 1.046 -1.832 0.591 RESID 15 (C): 5.110 -0.390 ----- -1.493 13.816 0.089 RESID 16 (P): ----- 0.184 ----- -0.953 -0.054 ----- RESID 17 (A): 2.592 0.014 ----- -0.781 0.173 0.160 RESID 18 (D): -1.934 -0.308 ----- 0.236 0.228 0.028 RESID 19 (N): -1.746 0.334 ----- 0.322 -0.013 0.182 RESID 20 (L): ----- 0.103 ----- -1.367 0.350 ----- RESID 21 (R): -0.320 -0.042 ----- -0.419 -0.118 0.020 RESID 22 (A): 0.977 -0.264 ----- -0.216 -0.140 -0.427 RESID 23 (E): -3.376 0.090 ----- 0.923 ----- 0.044 RESID 25 (L): ----- 0.366 ----- -0.446 -0.339 ----- RESID 26 (E): 3.790 ----- ----- ----- ----- 0.015 RESID 28 (T): ----- ----- ----- ----- -0.223 ----- RESID 29 (K): 6.320 0.485 ----- -1.008 1.624 0.365 RESID 30 (T): 2.166 0.521 ----- -0.700 0.136 1.369 RESID 31 (C): -3.183 0.207 ----- -3.918 10.405 -0.822 RESID 32 (Q): -3.407 -0.121 ----- 0.288 1.003 -0.278 RESID 33 (N): 0.486 -0.169 ----- -1.387 -0.860 -0.148 RESID 34 (Y): -0.643 -0.244 ----- 2.417 0.124 -1.310 RESID 35 (D): -1.702 -0.171 ----- 0.429 -0.298 -0.170 RESID 36 (L): 0.872 -0.223 ----- 0.382 -2.168 0.403 RESID 37 (E): -2.451 -0.054 ----- -0.549 0.530 0.002 RESID 39 (M): ----- 0.597 ----- -1.875 0.055 ----- RESID 40 (S): 6.488 0.281 ----- -2.698 0.457 0.302 RESID 41 (M): ----- 0.094 ----- -1.434 ----- ----- RESID 42 (G): 1.971 ----- ----- 0.591 ----- -0.000 RESID 43 (C): 2.948 -0.119 ----- ----- 13.963 -0.052 RESID 44 (V): ----- -0.275 ----- 2.707 -0.801 ----- RESID 45 (S): 7.805 -0.232 ----- 0.473 0.423 0.066 RESID 46 (G): -3.335 ----- ----- 0.537 ----- 0.310 RESID 47 (C): 0.464 -0.538 ----- -2.409 13.565 0.367 RESID 48 (L): 1.629 -0.147 ----- 1.206 -0.120 1.157 RESID 49 (C): -0.572 -0.176 ----- -3.445 9.313 0.433 RESID 52 (G): ----- ----- ----- -0.075 ----- ----- RESID 53 (M): -0.386 -0.038 ----- -0.449 0.925 0.771 RESID 54 (V): -1.391 -0.203 ----- -0.639 0.860 0.045 RESID 55 (R): -2.075 0.220 ----- -0.407 0.845 -0.332 RESID 56 (H): 2.017 0.065 ----- 1.622 2.106 -0.246 RESID 57 (E): -2.899 -0.229 ----- 0.424 -1.266 -0.263 RESID 58 (N): 3.872 0.006 ----- -0.374 0.235 0.125 RESID 59 (R): -0.458 0.084 ----- 0.098 -0.243 -0.002 RESID 60 (C): -4.595 0.036 ----- -4.047 14.461 -0.070 RESID 61 (V): -2.074 0.014 ----- -0.204 1.283 0.607 RESID 62 (A): 2.530 -0.154 ----- 0.459 -1.231 0.216 RESID 63 (L): -0.880 -0.009 ----- -0.553 0.874 -0.281 RESID 64 (E): -1.560 0.088 ----- -0.043 -0.431 0.314 RESID 65 (R): 0.188 -0.143 ----- -1.021 -2.152 0.341 RESID 66 (C): -1.197 -0.085 ----- -3.268 10.309 0.016 RESID 67 (P): ----- 0.282 ----- 0.162 1.731 ----- RESID 68 (C): -2.736 -0.093 ----- 0.375 12.610 0.340 RESID 69 (F): 1.200 -0.186 ----- -0.041 -0.010 0.060 RESID 70 (H): 0.311 0.146 ----- 2.064 1.985 -0.386 RESID 71 (Q): ----- -0.136 ----- 0.343 -0.786 ----- RESID 72 (G): 2.137 ----- ----- 0.141 ----- 0.084 RESID 73 (K): 0.716 0.134 ----- -0.470 0.910 0.224 RESID 74 (E): -0.531 -0.842 ----- 0.536 0.801 -0.303 RESID 75 (Y): -0.824 -0.336 ----- 0.537 0.065 -0.226 RESID 76 (A): 3.791 -0.312 ----- 1.116 -1.945 0.032 RESID 77 (P): ----- 0.020 ----- 0.143 0.080 ----- RESID 78 (G): 0.443 ----- ----- -0.029 ----- 0.884 RESID 79 (E): -0.715 -0.000 ----- 1.962 0.452 0.597 RESID 80 (T): -5.762 0.281 ----- 0.258 1.752 -0.150 RESID 81 (V): -0.555 -0.369 ----- -0.150 0.169 -0.436 RESID 82 (K): -0.318 0.314 ----- -0.708 -0.137 -0.300 RESID 83 (I): -1.651 -0.336 ----- 0.993 -1.914 -0.969 RESID 84 (G): ----- ----- ----- 0.126 ----- ----- RESID 85 (C): 0.007 -0.096 ----- 2.488 10.366 -0.149 RESID 86 (N): 2.450 0.198 ----- 2.354 1.040 0.052 RESID 87 (T): 0.880 -0.427 ----- 0.742 -0.299 -0.016 RESID 88 (C): 0.313 -0.001 ----- -2.239 18.672 0.109 RESID 89 (V): 0.749 -0.264 ----- 0.006 -1.080 0.588 RESID 90 (C): 1.262 0.374 ----- -4.233 12.873 -0.011 RESID 91 (R): 6.357 -0.195 ----- 0.787 -0.901 0.006 RESID 92 (D): 1.298 -0.088 ----- 0.456 -0.061 0.281 RESID 93 (R): -1.583 -0.348 ----- 0.467 -0.614 0.100 RESID 94 (K): 4.633 -0.068 ----- -0.435 0.638 0.354 RESID 95 (W): -1.376 -0.158 ----- -1.205 -0.256 -0.285 RESID 96 (N): 2.228 0.062 ----- 0.626 -0.494 0.210 RESID 97 (C): ----- 0.554 ----- -2.900 19.871 ----- RESID 98 (T): -6.832 0.104 ----- -3.390 0.950 -0.450 RESID 99 (D): 5.253 0.478 ----- -2.333 1.767 -0.501 RESID 100 (H): 4.019 0.334 ----- -0.999 1.190 1.413 RESID 101 (V): 4.281 -0.103 ----- -0.503 -0.344 0.463 RESID 102 (C): -2.032 0.410 ----- -6.435 13.297 -0.074 DATA CS_STAT_INFO N RMS: 3.208 ppm Count: 76 Average Difference: -0.589 +/- 3.175 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 96 Average Difference: 0.003 +/- 0.298 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: 1.632 ppm Count: 89 Average Difference: 0.323 +/- 1.608 ppm DATA CS_STAT_INFO CB RMS: 5.489 ppm Count: 83 Average Difference: -2.177 +/- 5.070 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 76 Average Difference: -0.088 +/- 0.456 ppm