For BMRB entry 19203: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.582 -0.049 RESID 2 (A): CA 47.885 47.885 51.693 -3.808 RESID 2 (A): CB 15.622 15.622 18.840 -3.217 RESID 3 (P): HA 4.826 4.826 4.581 0.245 RESID 3 (P): CA 58.309 58.309 62.637 -4.328 RESID 3 (P): CB 27.792 27.792 32.553 -4.761 RESID 4 (R): N 121.678 121.678 118.085 3.593 RESID 4 (R): HA 4.221 4.221 4.887 -0.666 RESID 4 (R): CA 53.575 53.575 55.383 -1.808 RESID 4 (R): CB 28.467 28.467 32.517 -4.050 RESID 4 (R): H 8.483 8.483 8.840 -0.357 RESID 5 (G): N 109.928 109.928 108.665 1.263 RESID 5 (G): CA 42.668 42.668 44.719 -2.051 RESID 5 (G): H 8.344 8.344 8.362 -0.018 RESID 6 (R): N 120.896 120.896 120.415 0.481 RESID 6 (R): HA 4.142 4.142 4.782 -0.640 RESID 6 (R): CA 53.519 53.519 55.675 -2.155 RESID 6 (R): CB 28.218 28.218 30.838 -2.620 RESID 6 (R): H 8.144 8.144 8.298 -0.154 RESID 7 (Y): N 121.118 121.118 125.095 -3.977 RESID 7 (Y): HA 4.560 4.560 4.633 -0.073 RESID 7 (Y): CA 54.805 54.805 57.865 -3.060 RESID 7 (Y): CB 36.504 36.504 40.734 -4.230 RESID 7 (Y): H 8.218 8.218 8.539 -0.321 RESID 8 (G): N 110.613 110.613 111.465 -0.852 RESID 8 (G): CA 41.905 41.905 43.471 -1.566 RESID 8 (G): H 8.021 8.021 7.667 0.354 RESID 9 (P): HA 4.567 4.567 4.621 -0.054 RESID 9 (P): CA 58.800 58.800 61.319 -2.519 RESID 9 (P): CB 28.361 28.361 31.546 -3.185 RESID 10 (P): HA 4.364 4.364 4.522 -0.158 RESID 10 (P): CA 60.414 60.414 63.034 -2.620 RESID 10 (P): CB 29.467 29.467 30.869 -1.402 RESID 11 (S): N 116.042 116.042 120.268 -4.226 RESID 11 (S): HA 4.394 4.394 4.728 -0.334 RESID 11 (S): CA 55.641 55.641 57.380 -1.738 RESID 11 (S): CB 61.349 61.349 64.742 -3.393 RESID 11 (S): H 8.263 8.263 7.928 0.335 RESID 12 (R): N 123.432 123.432 121.911 1.521 RESID 12 (R): HA 4.289 4.289 4.207 0.082 RESID 12 (R): CA 53.311 53.311 56.717 -3.406 RESID 12 (R): CB 28.726 28.726 30.719 -1.993 RESID 12 (R): H 8.317 8.317 8.490 -0.173 RESID 13 (R): N 119.550 119.550 120.863 -1.313 RESID 13 (R): CB 28.583 28.583 30.607 -2.024 RESID 13 (R): H 7.967 7.967 8.479 -0.511 RESID 14 (S): N 117.366 117.366 119.559 -2.193 RESID 14 (S): HA 4.588 4.588 4.524 0.064 RESID 14 (S): CA 54.505 54.505 57.939 -3.434 RESID 14 (S): CB 63.906 63.906 63.939 -0.033 RESID 14 (S): H 8.660 8.660 8.466 0.194 RESID 15 (E): N 116.212 116.212 120.920 -4.708 RESID 15 (E): HA 4.312 4.312 4.180 0.132 RESID 15 (E): CA 52.947 52.947 56.889 -3.942 RESID 15 (E): CB 27.107 27.107 27.543 -0.436 RESID 15 (E): H 8.472 8.472 8.925 -0.453 RESID 16 (N): N 120.295 120.295 115.015 5.280 RESID 16 (N): HA 4.997 4.997 4.906 0.091 RESID 16 (N): CA 49.931 49.931 52.652 -2.721 RESID 16 (N): CB 34.311 34.311 40.193 -5.882 RESID 16 (N): H 8.326 8.326 8.232 0.094 RESID 17 (R): N 123.774 123.774 119.987 3.787 RESID 17 (R): HA 5.269 5.269 4.807 0.462 RESID 17 (R): CA 52.840 52.840 55.072 -2.232 RESID 17 (R): CB 31.422 31.422 34.393 -2.971 RESID 17 (R): H 7.726 7.726 7.738 -0.012 RESID 18 (V): N 117.634 117.634 118.459 -0.825 RESID 18 (V): HA 5.042 5.042 5.051 -0.009 RESID 18 (V): CA 56.090 56.090 59.588 -3.498 RESID 18 (V): CB 31.746 31.746 35.261 -3.515 RESID 18 (V): H 9.197 9.197 8.630 0.567 RESID 19 (V): N 119.956 119.956 118.960 0.996 RESID 19 (V): HA 4.925 4.925 4.794 0.131 RESID 19 (V): CA 57.771 57.771 60.650 -2.879 RESID 19 (V): CB 31.575 31.575 35.559 -3.985 RESID 19 (V): H 9.111 9.111 8.668 0.443 RESID 20 (V): N 125.976 125.976 123.752 2.224 RESID 20 (V): HA 5.369 5.369 4.680 0.689 RESID 20 (V): CA 56.514 56.514 60.797 -4.282 RESID 20 (V): CB 32.047 32.047 34.763 -2.716 RESID 20 (V): H 8.678 8.678 9.074 -0.396 RESID 21 (S): N 117.905 117.905 118.980 -1.075 RESID 21 (S): HA 5.075 5.075 5.120 -0.045 RESID 21 (S): CA 54.228 54.228 56.525 -2.297 RESID 21 (S): CB 63.312 63.312 66.196 -2.884 RESID 21 (S): H 8.917 8.917 8.825 0.092 RESID 22 (G): N 108.144 108.144 110.618 -2.474 RESID 22 (G): CA 42.465 42.465 44.899 -2.434 RESID 22 (G): H 8.079 8.079 8.807 -0.728 RESID 23 (L): N 119.379 119.379 121.881 -2.502 RESID 23 (L): HA 3.423 3.423 4.077 -0.654 RESID 23 (L): CA 50.873 50.873 54.081 -3.208 RESID 23 (L): CB 38.078 38.078 41.000 -2.922 RESID 23 (L): H 8.485 8.485 7.537 0.948 RESID 24 (P): CB 27.899 27.899 30.917 -3.018 RESID 25 (P): HA 4.258 4.258 4.377 -0.119 RESID 25 (P): CA 62.759 62.759 64.644 -1.885 RESID 25 (P): CB 29.229 29.229 31.982 -2.753 RESID 26 (S): N 106.249 106.249 114.310 -8.061 RESID 26 (S): HA 4.319 4.319 4.741 -0.422 RESID 26 (S): CA 55.722 55.722 58.022 -2.300 RESID 26 (S): CB 61.171 61.171 63.833 -2.662 RESID 26 (S): H 7.309 7.309 7.709 -0.400 RESID 27 (G): N 107.883 107.883 109.590 -1.707 RESID 27 (G): CA 44.204 44.204 44.036 0.168 RESID 27 (G): H 8.075 8.075 7.782 0.293 RESID 28 (S): N 123.917 123.917 113.339 10.578 RESID 28 (S): HA 4.903 4.903 4.631 0.272 RESID 28 (S): CA 53.260 53.260 56.907 -3.647 RESID 28 (S): CB 64.609 64.609 65.137 -0.528 RESID 28 (S): H 9.021 9.021 8.556 0.465 RESID 29 (W): N 120.079 120.079 119.782 0.297 RESID 29 (W): HA 4.024 4.024 4.594 -0.570 RESID 29 (W): CA 58.064 58.064 58.745 -0.681 RESID 29 (W): CB 25.222 25.222 28.689 -3.467 RESID 29 (W): H 9.042 9.042 8.351 0.691 RESID 30 (Q): N 123.085 123.085 121.309 1.776 RESID 30 (Q): HA 3.194 3.194 3.928 -0.734 RESID 30 (Q): CA 56.966 56.966 58.712 -1.746 RESID 30 (Q): CB 24.684 24.684 27.651 -2.967 RESID 30 (Q): H 7.587 7.587 6.877 0.710 RESID 31 (D): N 120.127 120.127 120.471 -0.344 RESID 31 (D): HA 4.150 4.150 4.274 -0.124 RESID 31 (D): CA 54.335 54.335 57.429 -3.094 RESID 31 (D): CB 39.272 39.272 40.426 -1.154 RESID 31 (D): H 7.697 7.697 7.531 0.166 RESID 32 (L): N 122.010 122.010 121.744 0.266 RESID 32 (L): HA 4.205 4.205 4.332 -0.127 RESID 32 (L): CA 55.539 55.539 58.335 -2.796 RESID 32 (L): CB 39.001 39.001 41.647 -2.646 RESID 32 (L): H 8.260 8.260 7.935 0.325 RESID 33 (K): N 120.333 120.333 119.195 1.138 RESID 33 (K): HA 3.512 3.512 3.961 -0.449 RESID 33 (K): CA 58.485 58.485 60.060 -1.575 RESID 33 (K): CB 29.639 29.639 32.349 -2.710 RESID 33 (K): H 8.506 8.506 8.310 0.196 RESID 34 (D): N 117.666 117.666 118.448 -0.782 RESID 34 (D): HA 4.283 4.283 4.409 -0.126 RESID 34 (D): CA 54.882 54.882 56.987 -2.105 RESID 34 (D): CB 37.540 37.540 41.203 -3.663 RESID 34 (D): H 8.353 8.353 7.928 0.425 RESID 35 (H): N 119.654 119.654 118.889 0.765 RESID 35 (H): HA 4.107 4.107 4.447 -0.341 RESID 35 (H): CA 57.324 57.324 58.206 -0.882 RESID 35 (H): CB 30.265 30.265 30.658 -0.393 RESID 35 (H): H 7.943 7.943 7.962 -0.019 RESID 36 (M): N 111.628 111.628 117.811 -6.183 RESID 36 (M): HA 4.572 4.572 4.241 0.331 RESID 36 (M): CA 52.172 52.172 57.488 -5.316 RESID 36 (M): CB 31.060 31.060 33.008 -1.948 RESID 36 (M): H 7.812 7.812 8.386 -0.574 RESID 37 (R): N 119.419 119.419 119.059 0.360 RESID 37 (R): HA 4.633 4.633 4.097 0.536 RESID 37 (R): CA 55.407 55.407 57.078 -1.671 RESID 37 (R): CB 27.001 27.001 27.793 -0.792 RESID 37 (R): H 7.929 7.929 8.104 -0.175 RESID 38 (E): N 118.450 118.450 118.369 0.081 RESID 38 (E): HA 3.987 3.987 4.438 -0.451 RESID 38 (E): CA 55.587 55.587 56.468 -0.881 RESID 38 (E): CB 27.457 27.457 30.744 -3.287 RESID 38 (E): H 7.524 7.524 8.024 -0.500 RESID 39 (A): N 118.496 118.496 119.112 -0.616 RESID 39 (A): HA 3.979 3.979 5.108 -1.129 RESID 39 (A): CA 50.226 50.226 52.208 -1.982 RESID 39 (A): CB 17.657 17.657 19.961 -2.304 RESID 39 (A): H 7.958 7.958 7.691 0.267 RESID 40 (G): N 101.970 101.970 107.238 -5.268 RESID 40 (G): CA 41.520 41.520 44.872 -3.352 RESID 40 (G): H 7.172 7.172 7.982 -0.810 RESID 41 (D): N 116.412 116.412 122.327 -5.915 RESID 41 (D): HA 4.451 4.451 4.819 -0.368 RESID 41 (D): CA 53.248 53.248 52.724 0.524 RESID 41 (D): CB 38.386 38.386 43.648 -5.263 RESID 41 (D): H 7.917 7.917 8.053 -0.136 RESID 42 (V): N 128.043 128.043 124.568 3.475 RESID 42 (V): HA 4.026 4.026 4.044 -0.018 RESID 42 (V): CA 58.823 58.823 60.719 -1.896 RESID 42 (V): CB 31.944 31.944 31.311 0.634 RESID 42 (V): H 8.366 8.366 8.379 -0.013 RESID 43 (C): N 122.686 122.686 124.967 -2.281 RESID 43 (C): HA 4.779 4.779 4.337 0.442 RESID 43 (C): CA 54.138 54.138 59.729 -5.591 RESID 43 (C): CB 26.655 26.655 28.034 -1.379 RESID 43 (C): H 8.800 8.800 9.029 -0.229 RESID 44 (Y): N 122.582 122.582 119.855 2.727 RESID 44 (Y): HA 4.436 4.436 4.626 -0.190 RESID 44 (Y): CA 55.788 55.788 57.239 -1.451 RESID 44 (Y): CB 39.803 39.803 41.728 -1.925 RESID 44 (Y): H 7.420 7.420 7.759 -0.339 RESID 45 (A): N 127.108 127.108 128.902 -1.794 RESID 45 (A): HA 4.941 4.941 4.501 0.440 RESID 45 (A): CA 48.035 48.035 50.840 -2.805 RESID 45 (A): CB 20.239 20.239 21.969 -1.730 RESID 45 (A): H 7.107 7.107 7.693 -0.586 RESID 46 (D): N 117.612 117.612 120.742 -3.130 RESID 46 (D): HA 4.623 4.623 4.832 -0.209 RESID 46 (D): CA 50.519 50.519 53.099 -2.580 RESID 46 (D): CB 41.793 41.793 44.744 -2.951 RESID 46 (D): H 8.463 8.463 8.494 -0.031 RESID 47 (V): N 116.535 116.535 116.520 0.015 RESID 47 (V): HA 4.246 4.246 4.042 0.204 RESID 47 (V): CA 58.057 58.057 60.404 -2.347 RESID 47 (V): CB 32.901 32.901 34.194 -1.293 RESID 47 (V): H 8.096 8.096 7.961 0.135 RESID 48 (Y): N 124.428 124.428 119.262 5.166 RESID 48 (Y): HA 4.943 4.943 4.857 0.086 RESID 48 (Y): CA 53.268 53.268 56.774 -3.506 RESID 48 (Y): CB 36.185 36.185 39.077 -2.892 RESID 48 (Y): H 8.673 8.673 7.619 1.054 RESID 49 (R): N 117.750 117.750 119.913 -2.163 RESID 49 (R): HA 4.189 4.189 4.059 0.130 RESID 49 (R): CA 55.114 55.114 59.068 -3.954 RESID 49 (R): CB 26.710 26.710 30.675 -3.966 RESID 49 (R): H 8.520 8.520 8.649 -0.129 RESID 50 (D): N 117.696 117.696 111.865 5.831 RESID 50 (D): HA 4.580 4.580 4.623 -0.043 RESID 50 (D): CA 50.176 50.176 53.379 -3.203 RESID 50 (D): CB 37.905 37.905 43.290 -5.385 RESID 50 (D): H 7.960 7.960 7.669 0.291 RESID 51 (G): N 108.367 108.367 105.714 2.653 RESID 51 (G): CA 43.563 43.563 46.643 -3.080 RESID 51 (G): H 8.053 8.053 8.511 -0.458 RESID 52 (T): N 109.991 109.991 113.843 -3.852 RESID 52 (T): HA 5.497 5.497 5.178 0.319 RESID 52 (T): CA 57.040 57.040 60.390 -3.350 RESID 52 (T): CB 69.847 69.847 72.672 -2.825 RESID 52 (T): H 7.637 7.637 7.733 -0.096 RESID 53 (G): N 105.727 105.727 106.430 -0.703 RESID 53 (G): CA 43.298 43.298 44.513 -1.215 RESID 53 (G): H 8.801 8.801 8.612 0.189 RESID 54 (V): N 117.327 117.327 120.682 -3.355 RESID 54 (V): HA 5.357 5.357 4.785 0.572 RESID 54 (V): CA 56.820 56.820 59.850 -3.030 RESID 54 (V): CB 33.723 33.723 34.976 -1.253 RESID 54 (V): H 8.585 8.585 8.498 0.087 RESID 55 (V): N 120.925 120.925 127.064 -6.139 RESID 55 (V): HA 4.631 4.631 4.813 -0.182 RESID 55 (V): CA 57.980 57.980 60.686 -2.706 RESID 55 (V): CB 32.788 32.788 36.401 -3.613 RESID 55 (V): H 8.475 8.475 8.736 -0.261 RESID 56 (E): N 123.932 123.932 122.719 1.213 RESID 56 (E): HA 4.998 4.998 4.909 0.089 RESID 56 (E): CA 51.359 51.359 54.966 -3.607 RESID 56 (E): CB 29.074 29.074 33.733 -4.659 RESID 56 (E): H 8.896 8.896 8.494 0.402 RESID 57 (F): N 120.441 120.441 123.090 -2.649 RESID 57 (F): HA 4.989 4.989 4.993 -0.004 RESID 57 (F): CA 55.075 55.075 57.321 -2.246 RESID 57 (F): CB 39.280 39.280 41.565 -2.284 RESID 57 (F): H 8.549 8.549 9.239 -0.690 RESID 58 (V): N 125.263 125.263 118.916 6.347 RESID 58 (V): HA 3.572 3.572 3.973 -0.401 RESID 58 (V): CA 64.393 64.393 64.770 -0.377 RESID 58 (V): CB 29.561 29.561 32.541 -2.980 RESID 58 (V): H 8.123 8.123 8.084 0.039 RESID 59 (R): N 117.434 117.434 117.853 -0.419 RESID 59 (R): HA 4.713 4.713 4.584 0.129 RESID 59 (R): CA 52.041 52.041 54.562 -2.522 RESID 59 (R): CB 29.608 29.608 33.237 -3.629 RESID 59 (R): H 9.504 9.504 7.883 1.621 RESID 60 (K): N 127.390 127.390 122.787 4.603 RESID 60 (K): HA 3.626 3.626 4.150 -0.524 RESID 60 (K): CA 57.425 57.425 59.894 -2.469 RESID 60 (K): CB 29.640 29.640 32.529 -2.889 RESID 60 (K): H 8.955 8.955 8.883 0.072 RESID 61 (E): N 117.610 117.610 119.092 -1.482 RESID 61 (E): HA 3.973 3.973 4.089 -0.116 RESID 61 (E): CA 56.872 56.872 60.169 -3.296 RESID 61 (E): CB 26.091 26.091 29.075 -2.984 RESID 61 (E): H 9.814 9.814 8.853 0.961 RESID 62 (D): N 121.439 121.439 120.785 0.654 RESID 62 (D): HA 4.349 4.349 4.524 -0.175 RESID 62 (D): CA 53.423 53.423 57.220 -3.797 RESID 62 (D): CB 37.270 37.270 40.366 -3.096 RESID 62 (D): H 6.760 6.760 8.393 -1.633 RESID 63 (M): N 120.225 120.225 119.097 1.128 RESID 63 (M): HA 3.070 3.070 3.590 -0.520 RESID 63 (M): CA 56.211 56.211 58.850 -2.639 RESID 63 (M): CB 30.414 30.414 32.341 -1.927 RESID 63 (M): H 6.863 6.863 8.473 -1.610 RESID 64 (T): N 113.874 113.874 115.183 -1.309 RESID 64 (T): HA 3.663 3.663 3.903 -0.240 RESID 64 (T): CA 63.733 63.733 66.746 -3.013 RESID 64 (T): CB 65.692 65.692 68.547 -2.855 RESID 64 (T): H 7.900 7.900 8.371 -0.471 RESID 65 (Y): N 122.573 122.573 123.256 -0.683 RESID 65 (Y): HA 4.005 4.005 4.052 -0.047 RESID 65 (Y): CA 58.450 58.450 61.310 -2.860 RESID 65 (Y): CB 35.698 35.698 38.042 -2.344 RESID 65 (Y): H 7.530 7.530 8.431 -0.901 RESID 66 (A): N 120.898 120.898 121.996 -1.098 RESID 66 (A): HA 3.638 3.638 4.027 -0.389 RESID 66 (A): CA 53.022 53.022 55.421 -2.399 RESID 66 (A): CB 16.582 16.582 18.189 -1.607 RESID 66 (A): H 8.144 8.144 8.686 -0.542 RESID 67 (V): N 115.474 115.474 116.188 -0.714 RESID 67 (V): HA 3.316 3.316 3.712 -0.396 RESID 67 (V): CA 63.649 63.649 64.784 -1.135 RESID 67 (V): CB 29.462 29.462 31.419 -1.957 RESID 67 (V): H 7.602 7.602 7.612 -0.010 RESID 68 (R): N 116.635 116.635 118.377 -1.742 RESID 68 (R): HA 4.042 4.042 4.329 -0.287 RESID 68 (R): CA 55.989 55.989 56.411 -0.422 RESID 68 (R): CB 28.452 28.452 31.102 -2.650 RESID 68 (R): H 7.531 7.531 7.802 -0.271 RESID 69 (K): N 115.566 115.566 115.781 -0.215 RESID 69 (K): HA 4.221 4.221 4.467 -0.246 RESID 69 (K): CA 53.569 53.569 55.546 -1.977 RESID 69 (K): CB 30.993 30.993 34.250 -3.257 RESID 69 (K): H 8.664 8.664 8.138 0.526 RESID 70 (L): N 114.943 114.943 119.893 -4.950 RESID 70 (L): HA 4.826 4.826 4.665 0.161 RESID 70 (L): CA 51.486 51.486 55.326 -3.840 RESID 70 (L): CB 39.265 39.265 43.581 -4.316 RESID 70 (L): H 8.164 8.164 7.873 0.291 RESID 71 (D): N 119.864 119.864 120.510 -0.646 RESID 71 (D): HA 4.392 4.392 4.617 -0.225 RESID 71 (D): CA 54.184 54.184 54.128 0.056 RESID 71 (D): CB 39.463 39.463 42.831 -3.368 RESID 71 (D): H 6.910 6.910 7.638 -0.728 RESID 72 (N): N 123.602 123.602 117.771 5.831 RESID 72 (N): HA 4.681 4.681 4.522 0.159 RESID 72 (N): CA 51.702 51.702 54.571 -2.869 RESID 72 (N): CB 35.060 35.060 38.098 -3.038 RESID 72 (N): H 9.037 9.037 8.449 0.588 RESID 73 (T): N 105.063 105.063 109.958 -4.895 RESID 73 (T): HA 4.674 4.674 4.507 0.167 RESID 73 (T): CA 57.397 57.397 61.349 -3.952 RESID 73 (T): CB 70.412 70.412 70.836 -0.424 RESID 73 (T): H 7.187 7.187 7.750 -0.563 RESID 74 (K): N 120.141 120.141 121.936 -1.795 RESID 74 (K): HA 3.656 3.656 4.911 -1.255 RESID 74 (K): CA 53.833 53.833 56.051 -2.218 RESID 74 (K): CB 29.905 29.905 34.051 -4.146 RESID 74 (K): H 8.384 8.384 8.419 -0.035 RESID 75 (F): N 132.829 132.829 125.321 7.508 RESID 75 (F): HA 4.316 4.316 4.550 -0.234 RESID 75 (F): CA 53.203 53.203 56.133 -2.930 RESID 75 (F): CB 40.456 40.456 42.620 -2.164 RESID 75 (F): H 9.243 9.243 9.294 -0.051 RESID 76 (R): N 128.489 128.489 126.544 1.945 RESID 76 (R): HA 4.798 4.798 4.403 0.395 RESID 76 (R): CA 50.981 50.981 55.564 -4.583 RESID 76 (R): CB 30.374 30.374 31.858 -1.484 RESID 76 (R): H 8.293 8.293 7.929 0.364 RESID 77 (S): N 120.971 120.971 115.555 5.416 RESID 77 (S): HA 4.278 4.278 4.793 -0.515 RESID 77 (S): CA 53.406 53.406 56.796 -3.390 RESID 77 (S): CB 63.802 63.802 66.128 -2.326 RESID 77 (S): H 9.107 9.107 7.952 1.155 RESID 78 (H): N 118.463 118.463 118.668 -0.205 RESID 78 (H): HA 4.375 4.375 4.615 -0.240 RESID 78 (H): CA 55.891 55.891 56.929 -1.038 RESID 78 (H): CB 24.239 24.239 30.018 -5.779 RESID 78 (H): H 9.696 9.696 8.814 0.882 RESID 79 (E): N 116.714 116.714 118.978 -2.264 RESID 79 (E): HA 4.343 4.343 4.478 -0.135 RESID 79 (E): CA 52.940 52.940 55.753 -2.813 RESID 79 (E): CB 27.513 27.513 30.115 -2.602 RESID 79 (E): H 7.053 7.053 7.710 -0.657 RESID 80 (G): N 108.106 108.106 108.332 -0.226 RESID 80 (G): CA 42.637 42.637 45.580 -2.943 RESID 80 (G): H 7.835 7.835 8.460 -0.625 RESID 81 (E): N 119.017 119.017 118.708 0.309 RESID 81 (E): HA 4.334 4.334 4.857 -0.523 RESID 81 (E): CA 53.727 53.727 54.585 -0.858 RESID 81 (E): CB 29.478 29.478 31.765 -2.287 RESID 81 (E): H 7.067 7.067 8.060 -0.993 RESID 82 (T): N 114.312 114.312 111.834 2.478 RESID 82 (T): HA 5.771 5.771 5.123 0.648 RESID 82 (T): CA 56.694 56.694 60.621 -3.927 RESID 82 (T): CB 69.359 69.359 71.293 -1.934 RESID 82 (T): H 8.499 8.499 8.259 0.240 RESID 83 (A): N 123.125 123.125 128.221 -5.096 RESID 83 (A): HA 4.441 4.441 4.813 -0.372 RESID 83 (A): CA 49.097 49.097 50.572 -1.475 RESID 83 (A): CB 21.499 21.499 21.283 0.216 RESID 83 (A): H 8.674 8.674 8.390 0.284 RESID 84 (Y): N 120.587 120.587 117.316 3.271 RESID 84 (Y): HA 4.973 4.973 5.490 -0.517 RESID 84 (Y): CA 55.900 55.900 56.195 -0.295 RESID 84 (Y): CB 36.152 36.152 39.809 -3.657 RESID 84 (Y): H 8.708 8.708 8.427 0.281 RESID 85 (I): N 116.081 116.081 113.752 2.329 RESID 85 (I): HA 4.852 4.852 5.030 -0.178 RESID 85 (I): CA 56.929 56.929 59.023 -2.094 RESID 85 (I): CB 38.375 38.375 42.324 -3.949 RESID 85 (I): H 8.182 8.182 8.540 -0.358 RESID 86 (R): N 117.289 117.289 122.315 -5.026 RESID 86 (R): HA 5.237 5.237 5.067 0.170 RESID 86 (R): CA 49.147 49.147 54.105 -4.958 RESID 86 (R): CB 27.473 27.473 32.630 -5.157 RESID 86 (R): H 8.250 8.250 8.662 -0.412 RESID 87 (V): N 121.679 121.679 124.881 -3.202 RESID 87 (V): HA 4.633 4.633 4.627 0.006 RESID 87 (V): CA 58.639 58.639 60.599 -1.960 RESID 87 (V): CB 32.629 32.629 33.542 -0.913 RESID 87 (V): H 8.983 8.983 8.635 0.348 RESID 88 (K): N 123.579 123.579 123.374 0.205 RESID 88 (K): HA 4.753 4.753 4.658 0.095 RESID 88 (K): CA 51.898 51.898 54.416 -2.518 RESID 88 (K): CB 34.143 34.143 35.095 -0.952 RESID 88 (K): H 8.679 8.679 8.586 0.093 RESID 89 (V): N 119.787 119.787 120.730 -0.943 RESID 89 (V): HA 4.125 4.125 3.988 0.137 RESID 89 (V): CA 61.040 61.040 62.656 -1.616 RESID 89 (V): CB 30.341 30.341 32.225 -1.884 RESID 89 (V): H 8.454 8.454 8.572 -0.118 N HA C CA CB H RESID 3 (P): ----- 0.245 ----- -4.328 -4.761 ----- RESID 4 (R): 3.593 -0.666 ----- -1.808 -4.050 -0.357 RESID 5 (G): 1.263 ----- ----- -2.051 ----- -0.018 RESID 6 (R): 0.481 -0.640 ----- -2.155 -2.620 -0.154 RESID 7 (Y): -3.977 -0.073 ----- -3.060 -4.230 -0.321 RESID 8 (G): -0.852 ----- ----- -1.566 ----- 0.354 RESID 9 (P): ----- -0.054 ----- -2.519 -3.185 ----- RESID 10 (P): ----- -0.158 ----- -2.620 -1.402 ----- RESID 11 (S): -4.226 -0.334 ----- -1.738 -3.393 0.335 RESID 12 (R): 1.521 0.082 ----- -3.406 -1.993 -0.173 RESID 13 (R): -1.313 ----- ----- ----- -2.024 -0.511 RESID 14 (S): -2.193 0.064 ----- -3.434 -0.033 0.194 RESID 15 (E): -4.708 0.132 ----- -3.942 -0.436 -0.453 RESID 16 (N): 5.280 0.091 ----- -2.721 -5.882 0.094 RESID 17 (R): 3.787 0.462 ----- -2.232 -2.971 -0.012 RESID 18 (V): -0.825 -0.009 ----- -3.498 -3.515 0.567 RESID 19 (V): 0.996 0.131 ----- -2.879 -3.985 0.443 RESID 20 (V): 2.224 0.689 ----- -4.282 -2.716 -0.396 RESID 21 (S): -1.075 -0.045 ----- -2.297 -2.884 0.092 RESID 22 (G): -2.474 ----- ----- -2.434 ----- -0.728 RESID 23 (L): -2.502 -0.654 ----- -3.208 -2.922 0.948 RESID 24 (P): ----- ----- ----- ----- -3.018 ----- RESID 25 (P): ----- -0.119 ----- -1.885 -2.753 ----- RESID 26 (S): -8.061 -0.422 ----- -2.300 -2.662 -0.400 RESID 27 (G): -1.707 ----- ----- 0.168 ----- 0.293 RESID 28 (S): 10.578 0.272 ----- -3.647 -0.528 0.465 RESID 29 (W): 0.297 -0.570 ----- -0.681 -3.467 0.691 RESID 30 (Q): 1.776 -0.734 ----- -1.746 -2.967 0.710 RESID 31 (D): -0.344 -0.124 ----- -3.094 -1.154 0.166 RESID 32 (L): 0.266 -0.127 ----- -2.796 -2.646 0.325 RESID 33 (K): 1.138 -0.449 ----- -1.575 -2.710 0.196 RESID 34 (D): -0.782 -0.126 ----- -2.105 -3.663 0.425 RESID 35 (H): 0.765 -0.341 ----- -0.882 -0.393 -0.019 RESID 36 (M): -6.183 0.331 ----- -5.316 -1.948 -0.574 RESID 37 (R): 0.360 0.536 ----- -1.671 -0.792 -0.175 RESID 38 (E): 0.081 -0.451 ----- -0.881 -3.287 -0.500 RESID 39 (A): -0.616 -1.129 ----- -1.982 -2.304 0.267 RESID 40 (G): -5.268 ----- ----- -3.352 ----- -0.810 RESID 41 (D): -5.915 -0.368 ----- 0.524 -5.263 -0.136 RESID 42 (V): 3.475 -0.018 ----- -1.896 0.634 -0.013 RESID 43 (C): -2.281 0.442 ----- -5.591 -1.379 -0.229 RESID 44 (Y): 2.727 -0.190 ----- -1.451 -1.925 -0.339 RESID 45 (A): -1.794 0.440 ----- -2.805 -1.730 -0.586 RESID 46 (D): -3.130 -0.209 ----- -2.580 -2.951 -0.031 RESID 47 (V): 0.015 0.204 ----- -2.347 -1.293 0.135 RESID 48 (Y): 5.166 0.086 ----- -3.506 -2.892 1.054 RESID 49 (R): -2.163 0.130 ----- -3.954 -3.966 -0.129 RESID 50 (D): 5.831 -0.043 ----- -3.203 -5.385 0.291 RESID 51 (G): 2.653 ----- ----- -3.080 ----- -0.458 RESID 52 (T): -3.852 0.319 ----- -3.350 -2.825 -0.096 RESID 53 (G): -0.703 ----- ----- -1.215 ----- 0.189 RESID 54 (V): -3.355 0.572 ----- -3.030 -1.253 0.087 RESID 55 (V): -6.139 -0.182 ----- -2.706 -3.613 -0.261 RESID 56 (E): 1.213 0.089 ----- -3.607 -4.659 0.402 RESID 57 (F): -2.649 -0.004 ----- -2.246 -2.284 -0.690 RESID 58 (V): 6.347 -0.401 ----- -0.377 -2.980 0.039 RESID 59 (R): -0.419 0.129 ----- -2.522 -3.629 1.621 RESID 60 (K): 4.603 -0.524 ----- -2.469 -2.889 0.072 RESID 61 (E): -1.482 -0.116 ----- -3.296 -2.984 0.961 RESID 62 (D): 0.654 -0.175 ----- -3.797 -3.096 -1.633 RESID 63 (M): 1.128 -0.520 ----- -2.639 -1.927 -1.610 RESID 64 (T): -1.309 -0.240 ----- -3.013 -2.855 -0.471 RESID 65 (Y): -0.683 -0.047 ----- -2.860 -2.344 -0.901 RESID 66 (A): -1.098 -0.389 ----- -2.399 -1.607 -0.542 RESID 67 (V): -0.714 -0.396 ----- -1.135 -1.957 -0.010 RESID 68 (R): -1.742 -0.287 ----- -0.422 -2.650 -0.271 RESID 69 (K): -0.215 -0.246 ----- -1.977 -3.257 0.526 RESID 70 (L): -4.950 0.161 ----- -3.840 -4.316 0.291 RESID 71 (D): -0.646 -0.225 ----- 0.056 -3.368 -0.728 RESID 72 (N): 5.831 0.159 ----- -2.869 -3.038 0.588 RESID 73 (T): -4.895 0.167 ----- -3.952 -0.424 -0.563 RESID 74 (K): -1.795 -1.255 ----- -2.218 -4.146 -0.035 RESID 75 (F): 7.508 -0.234 ----- -2.930 -2.164 -0.051 RESID 76 (R): 1.945 0.395 ----- -4.583 -1.484 0.364 RESID 77 (S): 5.416 -0.515 ----- -3.390 -2.326 1.155 RESID 78 (H): -0.205 -0.240 ----- -1.038 -5.779 0.882 RESID 79 (E): -2.264 -0.135 ----- -2.813 -2.602 -0.657 RESID 80 (G): -0.226 ----- ----- -2.943 ----- -0.625 RESID 81 (E): 0.309 -0.523 ----- -0.858 -2.287 -0.993 RESID 82 (T): 2.478 0.648 ----- -3.927 -1.934 0.240 RESID 83 (A): -5.096 -0.372 ----- -1.475 0.216 0.284 RESID 84 (Y): 3.271 -0.517 ----- -0.295 -3.657 0.281 RESID 85 (I): 2.329 -0.178 ----- -2.094 -3.949 -0.358 RESID 86 (R): -5.026 0.170 ----- -4.958 -5.157 -0.412 RESID 87 (V): -3.202 0.006 ----- -1.960 -0.913 0.348 RESID 88 (K): 0.205 0.095 ----- -2.518 -0.952 0.093 RESID 89 (V): -0.943 0.137 ----- -1.616 -1.884 -0.118 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 82 Average Difference: 0.225 +/- 3.418 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 78 Average Difference: 0.108 +/- 0.370 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: 2.793 ppm Count: 86 Average Difference: 2.522 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 2.991 ppm Count: 80 Average Difference: 2.670 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 82 Average Difference: 0.025 +/- 0.560 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.654 -0.121 RESID 2 (A): CA 47.885 47.885 51.699 -3.814 RESID 2 (A): CB 15.622 15.622 19.401 -3.779 RESID 3 (P): HA 4.826 4.826 4.502 0.324 RESID 3 (P): CA 58.309 58.309 62.461 -4.152 RESID 3 (P): CB 27.792 27.792 32.540 -4.748 RESID 4 (R): N 121.678 121.678 122.052 -0.374 RESID 4 (R): HA 4.221 4.221 4.378 -0.157 RESID 4 (R): CA 53.575 53.575 55.814 -2.239 RESID 4 (R): CB 28.467 28.467 31.557 -3.090 RESID 4 (R): H 8.483 8.483 8.420 0.063 RESID 5 (G): N 109.928 109.928 113.567 -3.639 RESID 5 (G): CA 42.668 42.668 44.667 -1.999 RESID 5 (G): H 8.344 8.344 8.495 -0.151 RESID 6 (R): N 120.896 120.896 119.366 1.530 RESID 6 (R): HA 4.142 4.142 4.504 -0.362 RESID 6 (R): CA 53.519 53.519 54.997 -1.478 RESID 6 (R): CB 28.218 28.218 30.128 -1.910 RESID 6 (R): H 8.144 8.144 8.461 -0.317 RESID 7 (Y): N 121.118 121.118 120.904 0.214 RESID 7 (Y): HA 4.560 4.560 4.550 0.010 RESID 7 (Y): CA 54.805 54.805 57.870 -3.065 RESID 7 (Y): CB 36.504 36.504 39.204 -2.700 RESID 7 (Y): H 8.218 8.218 7.971 0.247 RESID 8 (G): N 110.613 110.613 116.494 -5.881 RESID 8 (G): CA 41.905 41.905 44.915 -3.010 RESID 8 (G): H 8.021 8.021 8.388 -0.367 RESID 9 (P): HA 4.567 4.567 4.776 -0.209 RESID 9 (P): CA 58.800 58.800 61.863 -3.063 RESID 9 (P): CB 28.361 28.361 30.901 -2.539 RESID 10 (P): HA 4.364 4.364 4.443 -0.079 RESID 10 (P): CA 60.414 60.414 62.842 -2.428 RESID 10 (P): CB 29.467 29.467 30.726 -1.258 RESID 11 (S): N 116.042 116.042 119.584 -3.542 RESID 11 (S): HA 4.394 4.394 4.350 0.044 RESID 11 (S): CA 55.641 55.641 58.226 -2.585 RESID 11 (S): CB 61.349 61.349 64.302 -2.953 RESID 11 (S): H 8.263 8.263 8.332 -0.069 RESID 12 (R): N 123.432 123.432 121.370 2.062 RESID 12 (R): HA 4.289 4.289 4.250 0.039 RESID 12 (R): CA 53.311 53.311 56.854 -3.543 RESID 12 (R): CB 28.726 28.726 30.157 -1.431 RESID 12 (R): H 8.317 8.317 8.535 -0.218 RESID 13 (R): N 119.550 119.550 122.694 -3.144 RESID 13 (R): CB 28.583 28.583 28.611 -0.028 RESID 13 (R): H 7.967 7.967 8.745 -0.778 RESID 14 (S): N 117.366 117.366 115.524 1.842 RESID 14 (S): HA 4.588 4.588 4.641 -0.053 RESID 14 (S): CA 54.505 54.505 57.149 -2.644 RESID 14 (S): CB 63.906 63.906 65.694 -1.788 RESID 14 (S): H 8.660 8.660 8.076 0.584 RESID 15 (E): N 116.212 116.212 120.198 -3.986 RESID 15 (E): HA 4.312 4.312 4.320 -0.008 RESID 15 (E): CA 52.947 52.947 56.340 -3.393 RESID 15 (E): CB 27.107 27.107 28.289 -1.182 RESID 15 (E): H 8.472 8.472 8.888 -0.416 RESID 16 (N): N 120.295 120.295 115.690 4.605 RESID 16 (N): HA 4.997 4.997 4.891 0.106 RESID 16 (N): CA 49.931 49.931 52.596 -2.665 RESID 16 (N): CB 34.311 34.311 40.626 -6.315 RESID 16 (N): H 8.326 8.326 7.938 0.388 RESID 17 (R): N 123.774 123.774 121.226 2.548 RESID 17 (R): HA 5.269 5.269 4.774 0.495 RESID 17 (R): CA 52.840 52.840 55.116 -2.276 RESID 17 (R): CB 31.422 31.422 33.311 -1.889 RESID 17 (R): H 7.726 7.726 7.712 0.014 RESID 18 (V): N 117.634 117.634 119.413 -1.779 RESID 18 (V): HA 5.042 5.042 4.971 0.071 RESID 18 (V): CA 56.090 56.090 59.121 -3.031 RESID 18 (V): CB 31.746 31.746 35.296 -3.550 RESID 18 (V): H 9.197 9.197 9.093 0.104 RESID 19 (V): N 119.956 119.956 120.298 -0.342 RESID 19 (V): HA 4.925 4.925 4.624 0.301 RESID 19 (V): CA 57.771 57.771 61.730 -3.958 RESID 19 (V): CB 31.575 31.575 34.891 -3.316 RESID 19 (V): H 9.111 9.111 8.131 0.980 RESID 20 (V): N 125.976 125.976 127.027 -1.051 RESID 20 (V): HA 5.369 5.369 4.880 0.489 RESID 20 (V): CA 56.514 56.514 60.713 -4.199 RESID 20 (V): CB 32.047 32.047 32.880 -0.833 RESID 20 (V): H 8.678 8.678 9.051 -0.373 RESID 21 (S): N 117.905 117.905 117.402 0.503 RESID 21 (S): HA 5.075 5.075 5.075 -0.000 RESID 21 (S): CA 54.228 54.228 56.856 -2.628 RESID 21 (S): CB 63.312 63.312 66.263 -2.951 RESID 21 (S): H 8.917 8.917 8.857 0.060 RESID 22 (G): N 108.144 108.144 109.234 -1.090 RESID 22 (G): CA 42.465 42.465 45.057 -2.592 RESID 22 (G): H 8.079 8.079 8.517 -0.438 RESID 23 (L): N 119.379 119.379 122.318 -2.939 RESID 23 (L): HA 3.423 3.423 4.034 -0.611 RESID 23 (L): CA 50.873 50.873 53.365 -2.492 RESID 23 (L): CB 38.078 38.078 40.014 -1.936 RESID 23 (L): H 8.485 8.485 7.389 1.096 RESID 24 (P): CB 27.899 27.899 31.041 -3.142 RESID 25 (P): HA 4.258 4.258 4.387 -0.129 RESID 25 (P): CA 62.759 62.759 64.245 -1.486 RESID 25 (P): CB 29.229 29.229 31.812 -2.583 RESID 26 (S): N 106.249 106.249 114.978 -8.729 RESID 26 (S): HA 4.319 4.319 4.694 -0.375 RESID 26 (S): CA 55.722 55.722 58.226 -2.504 RESID 26 (S): CB 61.171 61.171 64.596 -3.425 RESID 26 (S): H 7.309 7.309 7.745 -0.436 RESID 27 (G): N 107.883 107.883 108.439 -0.556 RESID 27 (G): CA 44.204 44.204 44.517 -0.313 RESID 27 (G): H 8.075 8.075 7.743 0.332 RESID 28 (S): N 123.917 123.917 117.438 6.479 RESID 28 (S): HA 4.903 4.903 4.977 -0.074 RESID 28 (S): CA 53.260 53.260 55.613 -2.353 RESID 28 (S): CB 64.609 64.609 66.188 -1.579 RESID 28 (S): H 9.021 9.021 8.448 0.573 RESID 29 (W): N 120.079 120.079 122.358 -2.279 RESID 29 (W): HA 4.024 4.024 4.407 -0.383 RESID 29 (W): CA 58.064 58.064 60.147 -2.083 RESID 29 (W): CB 25.222 25.222 29.009 -3.787 RESID 29 (W): H 9.042 9.042 8.999 0.043 RESID 30 (Q): N 123.085 123.085 120.588 2.497 RESID 30 (Q): HA 3.194 3.194 3.690 -0.496 RESID 30 (Q): CA 56.966 56.966 59.558 -2.592 RESID 30 (Q): CB 24.684 24.684 27.394 -2.710 RESID 30 (Q): H 7.587 7.587 7.344 0.243 RESID 31 (D): N 120.127 120.127 119.693 0.434 RESID 31 (D): HA 4.150 4.150 4.306 -0.156 RESID 31 (D): CA 54.335 54.335 57.114 -2.779 RESID 31 (D): CB 39.272 39.272 40.456 -1.184 RESID 31 (D): H 7.697 7.697 7.910 -0.213 RESID 32 (L): N 122.010 122.010 121.074 0.936 RESID 32 (L): HA 4.205 4.205 4.293 -0.088 RESID 32 (L): CA 55.539 55.539 58.151 -2.612 RESID 32 (L): CB 39.001 39.001 41.560 -2.559 RESID 32 (L): H 8.260 8.260 7.959 0.301 RESID 33 (K): N 120.333 120.333 119.229 1.104 RESID 33 (K): HA 3.512 3.512 4.094 -0.582 RESID 33 (K): CA 58.485 58.485 59.932 -1.447 RESID 33 (K): CB 29.639 29.639 32.448 -2.809 RESID 33 (K): H 8.506 8.506 8.518 -0.012 RESID 34 (D): N 117.666 117.666 116.433 1.233 RESID 34 (D): HA 4.283 4.283 4.599 -0.317 RESID 34 (D): CA 54.882 54.882 55.582 -0.700 RESID 34 (D): CB 37.540 37.540 40.889 -3.349 RESID 34 (D): H 8.353 8.353 7.837 0.516 RESID 35 (H): N 119.654 119.654 117.258 2.396 RESID 35 (H): HA 4.107 4.107 4.663 -0.556 RESID 35 (H): CA 57.324 57.324 57.111 0.213 RESID 35 (H): CB 30.265 30.265 32.909 -2.644 RESID 35 (H): H 7.943 7.943 7.935 0.008 RESID 36 (M): N 111.628 111.628 122.323 -10.695 RESID 36 (M): HA 4.572 4.572 4.596 -0.024 RESID 36 (M): CA 52.172 52.172 55.810 -3.638 RESID 36 (M): CB 31.060 31.060 31.872 -0.812 RESID 36 (M): H 7.812 7.812 8.471 -0.659 RESID 37 (R): N 119.419 119.419 120.703 -1.284 RESID 37 (R): HA 4.633 4.633 4.598 0.035 RESID 37 (R): CA 55.407 55.407 55.944 -0.537 RESID 37 (R): CB 27.001 27.001 31.215 -4.214 RESID 37 (R): H 7.929 7.929 8.342 -0.413 RESID 38 (E): N 118.450 118.450 120.926 -2.476 RESID 38 (E): HA 3.987 3.987 4.293 -0.306 RESID 38 (E): CA 55.587 55.587 57.320 -1.733 RESID 38 (E): CB 27.457 27.457 30.050 -2.594 RESID 38 (E): H 7.524 7.524 8.166 -0.642 RESID 39 (A): N 118.496 118.496 121.776 -3.280 RESID 39 (A): HA 3.979 3.979 4.630 -0.651 RESID 39 (A): CA 50.226 50.226 51.259 -1.033 RESID 39 (A): CB 17.657 17.657 18.981 -1.324 RESID 39 (A): H 7.958 7.958 7.599 0.359 RESID 40 (G): N 101.970 101.970 110.576 -8.606 RESID 40 (G): CA 41.520 41.520 44.993 -3.473 RESID 40 (G): H 7.172 7.172 8.030 -0.858 RESID 41 (D): N 116.412 116.412 124.882 -8.470 RESID 41 (D): HA 4.451 4.451 4.747 -0.296 RESID 41 (D): CA 53.248 53.248 53.232 0.016 RESID 41 (D): CB 38.386 38.386 41.942 -3.556 RESID 41 (D): H 7.917 7.917 8.381 -0.464 RESID 42 (V): N 128.043 128.043 125.739 2.304 RESID 42 (V): HA 4.026 4.026 3.981 0.045 RESID 42 (V): CA 58.823 58.823 60.812 -1.990 RESID 42 (V): CB 31.944 31.944 31.573 0.371 RESID 42 (V): H 8.366 8.366 8.423 -0.057 RESID 43 (C): N 122.686 122.686 126.845 -4.159 RESID 43 (C): HA 4.779 4.779 4.328 0.451 RESID 43 (C): CA 54.138 54.138 60.636 -6.498 RESID 43 (C): CB 26.655 26.655 28.055 -1.400 RESID 43 (C): H 8.800 8.800 8.956 -0.156 RESID 44 (Y): N 122.582 122.582 120.067 2.515 RESID 44 (Y): HA 4.436 4.436 4.680 -0.244 RESID 44 (Y): CA 55.788 55.788 57.100 -1.312 RESID 44 (Y): CB 39.803 39.803 41.766 -1.963 RESID 44 (Y): H 7.420 7.420 7.850 -0.430 RESID 45 (A): N 127.108 127.108 127.914 -0.806 RESID 45 (A): HA 4.941 4.941 4.581 0.360 RESID 45 (A): CA 48.035 48.035 51.401 -3.366 RESID 45 (A): CB 20.239 20.239 21.856 -1.617 RESID 45 (A): H 7.107 7.107 7.822 -0.715 RESID 46 (D): N 117.612 117.612 122.499 -4.887 RESID 46 (D): HA 4.623 4.623 4.712 -0.089 RESID 46 (D): CA 50.519 50.519 54.089 -3.570 RESID 46 (D): CB 41.793 41.793 44.769 -2.976 RESID 46 (D): H 8.463 8.463 8.573 -0.110 RESID 47 (V): N 116.535 116.535 124.647 -8.112 RESID 47 (V): HA 4.246 4.246 4.097 0.149 RESID 47 (V): CA 58.057 58.057 61.602 -3.545 RESID 47 (V): CB 32.901 32.901 32.623 0.278 RESID 47 (V): H 8.096 8.096 8.607 -0.511 RESID 48 (Y): N 124.428 124.428 128.028 -3.600 RESID 48 (Y): HA 4.943 4.943 4.591 0.352 RESID 48 (Y): CA 53.268 53.268 57.101 -3.833 RESID 48 (Y): CB 36.185 36.185 38.795 -2.610 RESID 48 (Y): H 8.673 8.673 7.956 0.717 RESID 49 (R): N 117.750 117.750 120.707 -2.957 RESID 49 (R): HA 4.189 4.189 4.434 -0.245 RESID 49 (R): CA 55.114 55.114 56.013 -0.899 RESID 49 (R): CB 26.710 26.710 30.139 -3.429 RESID 49 (R): H 8.520 8.520 8.671 -0.151 RESID 50 (D): N 117.696 117.696 123.271 -5.575 RESID 50 (D): HA 4.580 4.580 4.753 -0.173 RESID 50 (D): CA 50.176 50.176 54.016 -3.840 RESID 50 (D): CB 37.905 37.905 41.242 -3.337 RESID 50 (D): H 7.960 7.960 8.186 -0.226 RESID 51 (G): N 108.367 108.367 107.831 0.536 RESID 51 (G): CA 43.563 43.563 46.403 -2.840 RESID 51 (G): H 8.053 8.053 8.762 -0.709 RESID 52 (T): N 109.991 109.991 109.605 0.386 RESID 52 (T): HA 5.497 5.497 5.001 0.496 RESID 52 (T): CA 57.040 57.040 59.733 -2.693 RESID 52 (T): CB 69.847 69.847 72.633 -2.786 RESID 52 (T): H 7.637 7.637 7.141 0.496 RESID 53 (G): N 105.727 105.727 106.780 -1.053 RESID 53 (G): CA 43.298 43.298 44.551 -1.253 RESID 53 (G): H 8.801 8.801 8.538 0.263 RESID 54 (V): N 117.327 117.327 122.441 -5.114 RESID 54 (V): HA 5.357 5.357 4.706 0.651 RESID 54 (V): CA 56.820 56.820 60.469 -3.649 RESID 54 (V): CB 33.723 33.723 35.272 -1.548 RESID 54 (V): H 8.585 8.585 9.144 -0.559 RESID 55 (V): N 120.925 120.925 128.972 -8.047 RESID 55 (V): HA 4.631 4.631 4.776 -0.145 RESID 55 (V): CA 57.980 57.980 60.990 -3.010 RESID 55 (V): CB 32.788 32.788 36.808 -4.020 RESID 55 (V): H 8.475 8.475 8.938 -0.463 RESID 56 (E): N 123.932 123.932 124.519 -0.587 RESID 56 (E): HA 4.998 4.998 4.786 0.212 RESID 56 (E): CA 51.359 51.359 55.300 -3.941 RESID 56 (E): CB 29.074 29.074 32.426 -3.352 RESID 56 (E): H 8.896 8.896 8.510 0.386 RESID 57 (F): N 120.441 120.441 124.761 -4.320 RESID 57 (F): HA 4.989 4.989 4.704 0.285 RESID 57 (F): CA 55.075 55.075 57.890 -2.815 RESID 57 (F): CB 39.280 39.280 40.266 -0.986 RESID 57 (F): H 8.549 8.549 9.173 -0.624 RESID 58 (V): N 125.263 125.263 120.954 4.309 RESID 58 (V): HA 3.572 3.572 3.848 -0.276 RESID 58 (V): CA 64.393 64.393 64.704 -0.311 RESID 58 (V): CB 29.561 29.561 32.097 -2.536 RESID 58 (V): H 8.123 8.123 8.611 -0.488 RESID 59 (R): N 117.434 117.434 115.740 1.694 RESID 59 (R): HA 4.713 4.713 4.568 0.145 RESID 59 (R): CA 52.041 52.041 54.738 -2.697 RESID 59 (R): CB 29.608 29.608 33.367 -3.759 RESID 59 (R): H 9.504 9.504 8.005 1.499 RESID 60 (K): N 127.390 127.390 122.085 5.305 RESID 60 (K): HA 3.626 3.626 4.028 -0.402 RESID 60 (K): CA 57.425 57.425 59.906 -2.481 RESID 60 (K): CB 29.640 29.640 32.412 -2.772 RESID 60 (K): H 8.955 8.955 8.803 0.152 RESID 61 (E): N 117.610 117.610 118.836 -1.226 RESID 61 (E): HA 3.973 3.973 4.170 -0.197 RESID 61 (E): CA 56.872 56.872 59.442 -2.570 RESID 61 (E): CB 26.091 26.091 28.575 -2.484 RESID 61 (E): H 9.814 9.814 8.884 0.930 RESID 62 (D): N 121.439 121.439 120.979 0.460 RESID 62 (D): HA 4.349 4.349 4.467 -0.118 RESID 62 (D): CA 53.423 53.423 57.306 -3.883 RESID 62 (D): CB 37.270 37.270 40.455 -3.185 RESID 62 (D): H 6.760 6.760 8.460 -1.700 RESID 63 (M): N 120.225 120.225 120.056 0.169 RESID 63 (M): HA 3.070 3.070 3.513 -0.443 RESID 63 (M): CA 56.211 56.211 59.221 -3.010 RESID 63 (M): CB 30.414 30.414 32.618 -2.204 RESID 63 (M): H 6.863 6.863 8.446 -1.583 RESID 64 (T): N 113.874 113.874 115.688 -1.814 RESID 64 (T): HA 3.663 3.663 3.893 -0.230 RESID 64 (T): CA 63.733 63.733 67.128 -3.395 RESID 64 (T): CB 65.692 65.692 68.518 -2.826 RESID 64 (T): H 7.900 7.900 8.491 -0.591 RESID 65 (Y): N 122.573 122.573 122.497 0.076 RESID 65 (Y): HA 4.005 4.005 4.038 -0.033 RESID 65 (Y): CA 58.450 58.450 61.558 -3.108 RESID 65 (Y): CB 35.698 35.698 38.160 -2.462 RESID 65 (Y): H 7.530 7.530 8.288 -0.758 RESID 66 (A): N 120.898 120.898 121.347 -0.449 RESID 66 (A): HA 3.638 3.638 4.133 -0.495 RESID 66 (A): CA 53.022 53.022 55.312 -2.290 RESID 66 (A): CB 16.582 16.582 17.882 -1.300 RESID 66 (A): H 8.144 8.144 7.904 0.240 RESID 67 (V): N 115.474 115.474 114.435 1.039 RESID 67 (V): HA 3.316 3.316 3.808 -0.492 RESID 67 (V): CA 63.649 63.649 64.576 -0.927 RESID 67 (V): CB 29.462 29.462 31.595 -2.133 RESID 67 (V): H 7.602 7.602 7.600 0.002 RESID 68 (R): N 116.635 116.635 116.520 0.115 RESID 68 (R): HA 4.042 4.042 4.341 -0.299 RESID 68 (R): CA 55.989 55.989 56.810 -0.821 RESID 68 (R): CB 28.452 28.452 31.411 -2.959 RESID 68 (R): H 7.531 7.531 7.478 0.053 RESID 69 (K): N 115.566 115.566 115.894 -0.328 RESID 69 (K): HA 4.221 4.221 4.432 -0.211 RESID 69 (K): CA 53.569 53.569 56.396 -2.827 RESID 69 (K): CB 30.993 30.993 34.403 -3.410 RESID 69 (K): H 8.664 8.664 8.185 0.479 RESID 70 (L): N 114.943 114.943 120.582 -5.639 RESID 70 (L): HA 4.826 4.826 4.643 0.183 RESID 70 (L): CA 51.486 51.486 54.965 -3.479 RESID 70 (L): CB 39.265 39.265 42.741 -3.476 RESID 70 (L): H 8.164 8.164 7.893 0.271 RESID 71 (D): N 119.864 119.864 118.961 0.903 RESID 71 (D): HA 4.392 4.392 4.685 -0.293 RESID 71 (D): CA 54.184 54.184 53.240 0.944 RESID 71 (D): CB 39.463 39.463 42.980 -3.517 RESID 71 (D): H 6.910 6.910 7.474 -0.564 RESID 72 (N): N 123.602 123.602 118.700 4.902 RESID 72 (N): HA 4.681 4.681 4.574 0.107 RESID 72 (N): CA 51.702 51.702 54.486 -2.784 RESID 72 (N): CB 35.060 35.060 38.080 -3.020 RESID 72 (N): H 9.037 9.037 8.546 0.491 RESID 73 (T): N 105.063 105.063 109.673 -4.610 RESID 73 (T): HA 4.674 4.674 4.504 0.170 RESID 73 (T): CA 57.397 57.397 62.452 -5.055 RESID 73 (T): CB 70.412 70.412 70.332 0.080 RESID 73 (T): H 7.187 7.187 7.813 -0.626 RESID 74 (K): N 120.141 120.141 119.726 0.415 RESID 74 (K): HA 3.656 3.656 4.750 -1.094 RESID 74 (K): CA 53.833 53.833 57.628 -3.795 RESID 74 (K): CB 29.905 29.905 34.054 -4.149 RESID 74 (K): H 8.384 8.384 8.370 0.014 RESID 75 (F): N 132.829 132.829 117.136 15.693 RESID 75 (F): HA 4.316 4.316 3.796 0.520 RESID 75 (F): CA 53.203 53.203 56.494 -3.291 RESID 75 (F): CB 40.456 40.456 42.448 -1.992 RESID 75 (F): H 9.243 9.243 8.603 0.640 RESID 76 (R): N 128.489 128.489 127.659 0.830 RESID 76 (R): HA 4.798 4.798 4.246 0.552 RESID 76 (R): CA 50.981 50.981 55.607 -4.626 RESID 76 (R): CB 30.374 30.374 30.277 0.097 RESID 76 (R): H 8.293 8.293 7.845 0.448 RESID 77 (S): N 120.971 120.971 118.551 2.420 RESID 77 (S): HA 4.278 4.278 4.910 -0.632 RESID 77 (S): CA 53.406 53.406 57.256 -3.850 RESID 77 (S): CB 63.802 63.802 65.730 -1.928 RESID 77 (S): H 9.107 9.107 8.759 0.348 RESID 78 (H): N 118.463 118.463 121.701 -3.238 RESID 78 (H): HA 4.375 4.375 4.514 -0.139 RESID 78 (H): CA 55.891 55.891 57.445 -1.554 RESID 78 (H): CB 24.239 24.239 29.992 -5.753 RESID 78 (H): H 9.696 9.696 9.010 0.686 RESID 79 (E): N 116.714 116.714 118.288 -1.574 RESID 79 (E): HA 4.343 4.343 4.295 0.048 RESID 79 (E): CA 52.940 52.940 56.156 -3.216 RESID 79 (E): CB 27.513 27.513 29.595 -2.082 RESID 79 (E): H 7.053 7.053 8.264 -1.211 RESID 80 (G): N 108.106 108.106 108.448 -0.342 RESID 80 (G): CA 42.637 42.637 45.587 -2.950 RESID 80 (G): H 7.835 7.835 7.867 -0.032 RESID 81 (E): N 119.017 119.017 117.664 1.353 RESID 81 (E): HA 4.334 4.334 4.783 -0.449 RESID 81 (E): CA 53.727 53.727 54.064 -0.337 RESID 81 (E): CB 29.478 29.478 31.596 -2.118 RESID 81 (E): H 7.067 7.067 7.962 -0.895 RESID 82 (T): N 114.312 114.312 110.819 3.493 RESID 82 (T): HA 5.771 5.771 5.059 0.712 RESID 82 (T): CA 56.694 56.694 60.585 -3.891 RESID 82 (T): CB 69.359 69.359 71.729 -2.370 RESID 82 (T): H 8.499 8.499 8.308 0.191 RESID 83 (A): N 123.125 123.125 128.056 -4.931 RESID 83 (A): HA 4.441 4.441 4.828 -0.387 RESID 83 (A): CA 49.097 49.097 50.235 -1.138 RESID 83 (A): CB 21.499 21.499 21.536 -0.037 RESID 83 (A): H 8.674 8.674 8.718 -0.044 RESID 84 (Y): N 120.587 120.587 116.252 4.335 RESID 84 (Y): HA 4.973 4.973 5.432 -0.459 RESID 84 (Y): CA 55.900 55.900 55.900 0.000 RESID 84 (Y): CB 36.152 36.152 40.114 -3.962 RESID 84 (Y): H 8.708 8.708 8.255 0.453 RESID 85 (I): N 116.081 116.081 113.944 2.137 RESID 85 (I): HA 4.852 4.852 4.954 -0.102 RESID 85 (I): CA 56.929 56.929 59.127 -2.198 RESID 85 (I): CB 38.375 38.375 42.073 -3.698 RESID 85 (I): H 8.182 8.182 8.808 -0.626 RESID 86 (R): N 117.289 117.289 124.402 -7.113 RESID 86 (R): HA 5.237 5.237 4.695 0.542 RESID 86 (R): CA 49.147 49.147 54.492 -5.345 RESID 86 (R): CB 27.473 27.473 31.566 -4.093 RESID 86 (R): H 8.250 8.250 8.642 -0.392 RESID 87 (V): N 121.679 121.679 124.568 -2.889 RESID 87 (V): HA 4.633 4.633 4.059 0.574 RESID 87 (V): CA 58.639 58.639 62.098 -3.459 RESID 87 (V): CB 32.629 32.629 32.313 0.316 RESID 87 (V): H 8.983 8.983 8.664 0.319 RESID 88 (K): N 123.579 123.579 125.987 -2.408 RESID 88 (K): HA 4.753 4.753 4.652 0.101 RESID 88 (K): CA 51.898 51.898 54.433 -2.535 RESID 88 (K): CB 34.143 34.143 35.284 -1.141 RESID 88 (K): H 8.679 8.679 7.940 0.739 RESID 89 (V): N 119.787 119.787 121.915 -2.128 RESID 89 (V): HA 4.125 4.125 3.888 0.237 RESID 89 (V): CA 61.040 61.040 62.539 -1.500 RESID 89 (V): CB 30.341 30.341 31.656 -1.315 RESID 89 (V): H 8.454 8.454 8.546 -0.092 N HA C CA CB H RESID 3 (P): ----- 0.324 ----- -4.152 -4.748 ----- RESID 4 (R): -0.374 -0.157 ----- -2.239 -3.090 0.063 RESID 5 (G): -3.639 ----- ----- -1.999 ----- -0.151 RESID 6 (R): 1.530 -0.362 ----- -1.478 -1.910 -0.317 RESID 7 (Y): 0.214 0.010 ----- -3.065 -2.700 0.247 RESID 8 (G): -5.881 ----- ----- -3.010 ----- -0.367 RESID 9 (P): ----- -0.209 ----- -3.063 -2.539 ----- RESID 10 (P): ----- -0.079 ----- -2.428 -1.258 ----- RESID 11 (S): -3.542 0.044 ----- -2.585 -2.953 -0.069 RESID 12 (R): 2.062 0.039 ----- -3.543 -1.431 -0.218 RESID 13 (R): -3.144 ----- ----- ----- -0.028 -0.778 RESID 14 (S): 1.842 -0.053 ----- -2.644 -1.788 0.584 RESID 15 (E): -3.986 -0.008 ----- -3.393 -1.182 -0.416 RESID 16 (N): 4.605 0.106 ----- -2.665 -6.315 0.388 RESID 17 (R): 2.548 0.495 ----- -2.276 -1.889 0.014 RESID 18 (V): -1.779 0.071 ----- -3.031 -3.550 0.104 RESID 19 (V): -0.342 0.301 ----- -3.958 -3.316 0.980 RESID 20 (V): -1.051 0.489 ----- -4.199 -0.833 -0.373 RESID 21 (S): 0.503 -0.000 ----- -2.628 -2.951 0.060 RESID 22 (G): -1.090 ----- ----- -2.592 ----- -0.438 RESID 23 (L): -2.939 -0.611 ----- -2.492 -1.936 1.096 RESID 24 (P): ----- ----- ----- ----- -3.142 ----- RESID 25 (P): ----- -0.129 ----- -1.486 -2.583 ----- RESID 26 (S): -8.729 -0.375 ----- -2.504 -3.425 -0.436 RESID 27 (G): -0.556 ----- ----- -0.313 ----- 0.332 RESID 28 (S): 6.479 -0.074 ----- -2.353 -1.579 0.573 RESID 29 (W): -2.279 -0.383 ----- -2.083 -3.787 0.043 RESID 30 (Q): 2.497 -0.496 ----- -2.592 -2.710 0.243 RESID 31 (D): 0.434 -0.156 ----- -2.779 -1.184 -0.213 RESID 32 (L): 0.936 -0.088 ----- -2.612 -2.559 0.301 RESID 33 (K): 1.104 -0.582 ----- -1.447 -2.809 -0.012 RESID 34 (D): 1.233 -0.317 ----- -0.700 -3.349 0.516 RESID 35 (H): 2.396 -0.556 ----- 0.213 -2.644 0.008 RESID 36 (M): -10.695 -0.024 ----- -3.638 -0.812 -0.659 RESID 37 (R): -1.284 0.035 ----- -0.537 -4.214 -0.413 RESID 38 (E): -2.476 -0.306 ----- -1.733 -2.594 -0.642 RESID 39 (A): -3.280 -0.651 ----- -1.033 -1.324 0.359 RESID 40 (G): -8.606 ----- ----- -3.473 ----- -0.858 RESID 41 (D): -8.470 -0.296 ----- 0.016 -3.556 -0.464 RESID 42 (V): 2.304 0.045 ----- -1.990 0.371 -0.057 RESID 43 (C): -4.159 0.451 ----- -6.498 -1.400 -0.156 RESID 44 (Y): 2.515 -0.244 ----- -1.312 -1.963 -0.430 RESID 45 (A): -0.806 0.360 ----- -3.366 -1.617 -0.715 RESID 46 (D): -4.887 -0.089 ----- -3.570 -2.976 -0.110 RESID 47 (V): -8.112 0.149 ----- -3.545 0.278 -0.511 RESID 48 (Y): -3.600 0.352 ----- -3.833 -2.610 0.717 RESID 49 (R): -2.957 -0.245 ----- -0.899 -3.429 -0.151 RESID 50 (D): -5.575 -0.173 ----- -3.840 -3.337 -0.226 RESID 51 (G): 0.536 ----- ----- -2.840 ----- -0.709 RESID 52 (T): 0.386 0.496 ----- -2.693 -2.786 0.496 RESID 53 (G): -1.053 ----- ----- -1.253 ----- 0.263 RESID 54 (V): -5.114 0.651 ----- -3.649 -1.548 -0.559 RESID 55 (V): -8.047 -0.145 ----- -3.010 -4.020 -0.463 RESID 56 (E): -0.587 0.212 ----- -3.941 -3.352 0.386 RESID 57 (F): -4.320 0.285 ----- -2.815 -0.986 -0.624 RESID 58 (V): 4.309 -0.276 ----- -0.311 -2.536 -0.488 RESID 59 (R): 1.694 0.145 ----- -2.697 -3.759 1.499 RESID 60 (K): 5.305 -0.402 ----- -2.481 -2.772 0.152 RESID 61 (E): -1.226 -0.197 ----- -2.570 -2.484 0.930 RESID 62 (D): 0.460 -0.118 ----- -3.883 -3.185 -1.700 RESID 63 (M): 0.169 -0.443 ----- -3.010 -2.204 -1.583 RESID 64 (T): -1.814 -0.230 ----- -3.395 -2.826 -0.591 RESID 65 (Y): 0.076 -0.033 ----- -3.108 -2.462 -0.758 RESID 66 (A): -0.449 -0.495 ----- -2.290 -1.300 0.240 RESID 67 (V): 1.039 -0.492 ----- -0.927 -2.133 0.002 RESID 68 (R): 0.115 -0.299 ----- -0.821 -2.959 0.053 RESID 69 (K): -0.328 -0.211 ----- -2.827 -3.410 0.479 RESID 70 (L): -5.639 0.183 ----- -3.479 -3.476 0.271 RESID 71 (D): 0.903 -0.293 ----- 0.944 -3.517 -0.564 RESID 72 (N): 4.902 0.107 ----- -2.784 -3.020 0.491 RESID 73 (T): -4.610 0.170 ----- -5.055 0.080 -0.626 RESID 74 (K): 0.415 -1.094 ----- -3.795 -4.149 0.014 RESID 75 (F): 15.693 0.520 ----- -3.291 -1.992 0.640 RESID 76 (R): 0.830 0.552 ----- -4.626 0.097 0.448 RESID 77 (S): 2.420 -0.632 ----- -3.850 -1.928 0.348 RESID 78 (H): -3.238 -0.139 ----- -1.554 -5.753 0.686 RESID 79 (E): -1.574 0.048 ----- -3.216 -2.082 -1.211 RESID 80 (G): -0.342 ----- ----- -2.950 ----- -0.032 RESID 81 (E): 1.353 -0.449 ----- -0.337 -2.118 -0.895 RESID 82 (T): 3.493 0.712 ----- -3.891 -2.370 0.191 RESID 83 (A): -4.931 -0.387 ----- -1.138 -0.037 -0.044 RESID 84 (Y): 4.335 -0.459 ----- 0.000 -3.962 0.453 RESID 85 (I): 2.137 -0.102 ----- -2.198 -3.698 -0.626 RESID 86 (R): -7.113 0.542 ----- -5.345 -4.093 -0.392 RESID 87 (V): -2.889 0.574 ----- -3.459 0.316 0.319 RESID 88 (K): -2.408 0.101 ----- -2.535 -1.141 0.739 RESID 89 (V): -2.128 0.237 ----- -1.500 -1.315 -0.092 DATA CS_STAT_INFO N RMS: 4.089 ppm Count: 82 Average Difference: 0.955 +/- 4.001 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 78 Average Difference: 0.062 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.891 ppm Count: 86 Average Difference: 2.578 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 2.780 ppm Count: 80 Average Difference: 2.450 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 82 Average Difference: 0.066 +/- 0.571 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.517 0.016 RESID 2 (A): CA 47.885 47.885 51.450 -3.565 RESID 2 (A): CB 15.622 15.622 18.241 -2.619 RESID 3 (P): HA 4.826 4.826 4.483 0.343 RESID 3 (P): CA 58.309 58.309 62.844 -4.535 RESID 3 (P): CB 27.792 27.792 32.470 -4.678 RESID 4 (R): N 121.678 121.678 116.452 5.226 RESID 4 (R): HA 4.221 4.221 5.107 -0.886 RESID 4 (R): CA 53.575 53.575 55.832 -2.257 RESID 4 (R): CB 28.467 28.467 33.077 -4.610 RESID 4 (R): H 8.483 8.483 8.309 0.174 RESID 5 (G): N 109.928 109.928 107.857 2.071 RESID 5 (G): CA 42.668 42.668 45.745 -3.077 RESID 5 (G): H 8.344 8.344 8.581 -0.237 RESID 6 (R): N 120.896 120.896 119.331 1.565 RESID 6 (R): HA 4.142 4.142 4.771 -0.629 RESID 6 (R): CA 53.519 53.519 55.142 -1.623 RESID 6 (R): CB 28.218 28.218 32.169 -3.951 RESID 6 (R): H 8.144 8.144 8.329 -0.185 RESID 7 (Y): N 121.118 121.118 123.521 -2.403 RESID 7 (Y): HA 4.560 4.560 4.731 -0.171 RESID 7 (Y): CA 54.805 54.805 57.834 -3.029 RESID 7 (Y): CB 36.504 36.504 40.746 -4.242 RESID 7 (Y): H 8.218 8.218 8.741 -0.523 RESID 8 (G): N 110.613 110.613 112.459 -1.846 RESID 8 (G): CA 41.905 41.905 44.899 -2.994 RESID 8 (G): H 8.021 8.021 7.981 0.040 RESID 9 (P): HA 4.567 4.567 4.654 -0.087 RESID 9 (P): CA 58.800 58.800 61.603 -2.803 RESID 9 (P): CB 28.361 28.361 31.178 -2.817 RESID 10 (P): HA 4.364 4.364 4.584 -0.220 RESID 10 (P): CA 60.414 60.414 63.064 -2.650 RESID 10 (P): CB 29.467 29.467 30.142 -0.675 RESID 11 (S): N 116.042 116.042 117.285 -1.243 RESID 11 (S): HA 4.394 4.394 4.672 -0.278 RESID 11 (S): CA 55.641 55.641 58.027 -2.386 RESID 11 (S): CB 61.349 61.349 64.865 -3.516 RESID 11 (S): H 8.263 8.263 7.797 0.466 RESID 12 (R): N 123.432 123.432 121.647 1.785 RESID 12 (R): HA 4.289 4.289 4.732 -0.443 RESID 12 (R): CA 53.311 53.311 54.520 -1.209 RESID 12 (R): CB 28.726 28.726 31.361 -2.635 RESID 12 (R): H 8.317 8.317 8.460 -0.143 RESID 13 (R): N 119.550 119.550 121.710 -2.160 RESID 13 (R): CB 28.583 28.583 30.647 -2.064 RESID 13 (R): H 7.967 7.967 8.729 -0.762 RESID 14 (S): N 117.366 117.366 111.977 5.389 RESID 14 (S): HA 4.588 4.588 4.578 0.010 RESID 14 (S): CA 54.505 54.505 57.701 -3.196 RESID 14 (S): CB 63.906 63.906 65.210 -1.304 RESID 14 (S): H 8.660 8.660 7.899 0.761 RESID 15 (E): N 116.212 116.212 119.569 -3.357 RESID 15 (E): HA 4.312 4.312 4.165 0.147 RESID 15 (E): CA 52.947 52.947 57.274 -4.327 RESID 15 (E): CB 27.107 27.107 28.242 -1.135 RESID 15 (E): H 8.472 8.472 8.900 -0.428 RESID 16 (N): N 120.295 120.295 115.832 4.463 RESID 16 (N): HA 4.997 4.997 4.965 0.032 RESID 16 (N): CA 49.931 49.931 52.483 -2.552 RESID 16 (N): CB 34.311 34.311 40.232 -5.921 RESID 16 (N): H 8.326 8.326 8.108 0.218 RESID 17 (R): N 123.774 123.774 120.410 3.364 RESID 17 (R): HA 5.269 5.269 4.872 0.397 RESID 17 (R): CA 52.840 52.840 54.903 -2.063 RESID 17 (R): CB 31.422 31.422 34.184 -2.762 RESID 17 (R): H 7.726 7.726 7.531 0.195 RESID 18 (V): N 117.634 117.634 120.536 -2.902 RESID 18 (V): HA 5.042 5.042 4.732 0.310 RESID 18 (V): CA 56.090 56.090 60.370 -4.280 RESID 18 (V): CB 31.746 31.746 35.329 -3.583 RESID 18 (V): H 9.197 9.197 8.638 0.559 RESID 19 (V): N 119.956 119.956 120.894 -0.938 RESID 19 (V): HA 4.925 4.925 4.746 0.179 RESID 19 (V): CA 57.771 57.771 61.626 -3.855 RESID 19 (V): CB 31.575 31.575 34.389 -2.814 RESID 19 (V): H 9.111 9.111 8.759 0.352 RESID 20 (V): N 125.976 125.976 127.606 -1.630 RESID 20 (V): HA 5.369 5.369 4.839 0.530 RESID 20 (V): CA 56.514 56.514 61.549 -5.035 RESID 20 (V): CB 32.047 32.047 33.157 -1.111 RESID 20 (V): H 8.678 8.678 9.052 -0.374 RESID 21 (S): N 117.905 117.905 116.293 1.612 RESID 21 (S): HA 5.075 5.075 5.156 -0.081 RESID 21 (S): CA 54.228 54.228 57.067 -2.839 RESID 21 (S): CB 63.312 63.312 66.633 -3.321 RESID 21 (S): H 8.917 8.917 7.984 0.933 RESID 22 (G): N 108.144 108.144 108.464 -0.320 RESID 22 (G): CA 42.465 42.465 45.231 -2.766 RESID 22 (G): H 8.079 8.079 8.310 -0.231 RESID 23 (L): N 119.379 119.379 121.519 -2.140 RESID 23 (L): HA 3.423 3.423 4.248 -0.825 RESID 23 (L): CA 50.873 50.873 53.097 -2.224 RESID 23 (L): CB 38.078 38.078 41.659 -3.581 RESID 23 (L): H 8.485 8.485 7.166 1.319 RESID 24 (P): CB 27.899 27.899 30.881 -2.982 RESID 25 (P): HA 4.258 4.258 4.351 -0.093 RESID 25 (P): CA 62.759 62.759 64.652 -1.893 RESID 25 (P): CB 29.229 29.229 31.796 -2.567 RESID 26 (S): N 106.249 106.249 113.665 -7.416 RESID 26 (S): HA 4.319 4.319 4.598 -0.279 RESID 26 (S): CA 55.722 55.722 57.137 -1.415 RESID 26 (S): CB 61.171 61.171 63.333 -2.162 RESID 26 (S): H 7.309 7.309 8.168 -0.859 RESID 27 (G): N 107.883 107.883 109.324 -1.441 RESID 27 (G): CA 44.204 44.204 45.209 -1.006 RESID 27 (G): H 8.075 8.075 7.575 0.500 RESID 28 (S): N 123.917 123.917 114.960 8.957 RESID 28 (S): HA 4.903 4.903 4.691 0.212 RESID 28 (S): CA 53.260 53.260 57.241 -3.981 RESID 28 (S): CB 64.609 64.609 66.358 -1.748 RESID 28 (S): H 9.021 9.021 8.469 0.552 RESID 29 (W): N 120.079 120.079 121.885 -1.806 RESID 29 (W): HA 4.024 4.024 4.339 -0.315 RESID 29 (W): CA 58.064 58.064 59.657 -1.593 RESID 29 (W): CB 25.222 25.222 28.884 -3.662 RESID 29 (W): H 9.042 9.042 8.613 0.429 RESID 30 (Q): N 123.085 123.085 121.056 2.029 RESID 30 (Q): HA 3.194 3.194 3.915 -0.721 RESID 30 (Q): CA 56.966 56.966 59.473 -2.507 RESID 30 (Q): CB 24.684 24.684 27.853 -3.169 RESID 30 (Q): H 7.587 7.587 7.303 0.284 RESID 31 (D): N 120.127 120.127 119.257 0.870 RESID 31 (D): HA 4.150 4.150 4.391 -0.241 RESID 31 (D): CA 54.335 54.335 57.067 -2.732 RESID 31 (D): CB 39.272 39.272 40.673 -1.401 RESID 31 (D): H 7.697 7.697 7.940 -0.243 RESID 32 (L): N 122.010 122.010 121.369 0.641 RESID 32 (L): HA 4.205 4.205 4.282 -0.077 RESID 32 (L): CA 55.539 55.539 58.263 -2.724 RESID 32 (L): CB 39.001 39.001 41.462 -2.461 RESID 32 (L): H 8.260 8.260 7.916 0.344 RESID 33 (K): N 120.333 120.333 118.300 2.033 RESID 33 (K): HA 3.512 3.512 4.108 -0.596 RESID 33 (K): CA 58.485 58.485 59.171 -0.686 RESID 33 (K): CB 29.639 29.639 32.337 -2.699 RESID 33 (K): H 8.506 8.506 8.103 0.403 RESID 34 (D): N 117.666 117.666 115.735 1.931 RESID 34 (D): HA 4.283 4.283 4.642 -0.359 RESID 34 (D): CA 54.882 54.882 56.421 -1.539 RESID 34 (D): CB 37.540 37.540 40.976 -3.436 RESID 34 (D): H 8.353 8.353 7.611 0.742 RESID 35 (H): N 119.654 119.654 119.638 0.016 RESID 35 (H): HA 4.107 4.107 4.707 -0.600 RESID 35 (H): CA 57.324 57.324 57.989 -0.665 RESID 35 (H): CB 30.265 30.265 32.377 -2.112 RESID 35 (H): H 7.943 7.943 8.268 -0.325 RESID 36 (M): N 111.628 111.628 121.565 -9.937 RESID 36 (M): HA 4.572 4.572 4.646 -0.074 RESID 36 (M): CA 52.172 52.172 55.661 -3.489 RESID 36 (M): CB 31.060 31.060 31.955 -0.895 RESID 36 (M): H 7.812 7.812 8.493 -0.681 RESID 37 (R): N 119.419 119.419 119.675 -0.256 RESID 37 (R): HA 4.633 4.633 4.505 0.128 RESID 37 (R): CA 55.407 55.407 56.518 -1.111 RESID 37 (R): CB 27.001 27.001 30.598 -3.596 RESID 37 (R): H 7.929 7.929 8.487 -0.558 RESID 38 (E): N 118.450 118.450 120.486 -2.036 RESID 38 (E): HA 3.987 3.987 4.396 -0.409 RESID 38 (E): CA 55.587 55.587 57.233 -1.646 RESID 38 (E): CB 27.457 27.457 30.095 -2.638 RESID 38 (E): H 7.524 7.524 8.665 -1.141 RESID 39 (A): N 118.496 118.496 119.643 -1.147 RESID 39 (A): HA 3.979 3.979 4.668 -0.689 RESID 39 (A): CA 50.226 50.226 51.927 -1.701 RESID 39 (A): CB 17.657 17.657 20.430 -2.773 RESID 39 (A): H 7.958 7.958 7.973 -0.015 RESID 40 (G): N 101.970 101.970 106.211 -4.241 RESID 40 (G): CA 41.520 41.520 45.260 -3.740 RESID 40 (G): H 7.172 7.172 7.554 -0.382 RESID 41 (D): N 116.412 116.412 120.478 -4.066 RESID 41 (D): HA 4.451 4.451 4.751 -0.300 RESID 41 (D): CA 53.248 53.248 53.047 0.201 RESID 41 (D): CB 38.386 38.386 42.837 -4.452 RESID 41 (D): H 7.917 7.917 8.177 -0.260 RESID 42 (V): N 128.043 128.043 123.717 4.326 RESID 42 (V): HA 4.026 4.026 4.062 -0.036 RESID 42 (V): CA 58.823 58.823 60.789 -1.966 RESID 42 (V): CB 31.944 31.944 31.253 0.691 RESID 42 (V): H 8.366 8.366 8.124 0.242 RESID 43 (C): N 122.686 122.686 127.069 -4.383 RESID 43 (C): HA 4.779 4.779 4.201 0.578 RESID 43 (C): CA 54.138 54.138 61.563 -7.426 RESID 43 (C): CB 26.655 26.655 28.339 -1.684 RESID 43 (C): H 8.800 8.800 8.828 -0.028 RESID 44 (Y): N 122.582 122.582 119.794 2.788 RESID 44 (Y): HA 4.436 4.436 4.401 0.035 RESID 44 (Y): CA 55.788 55.788 58.083 -2.295 RESID 44 (Y): CB 39.803 39.803 39.885 -0.082 RESID 44 (Y): H 7.420 7.420 7.515 -0.095 RESID 45 (A): N 127.108 127.108 124.343 2.765 RESID 45 (A): HA 4.941 4.941 4.091 0.850 RESID 45 (A): CA 48.035 48.035 51.695 -3.660 RESID 45 (A): CB 20.239 20.239 21.224 -0.985 RESID 45 (A): H 7.107 7.107 7.478 -0.371 RESID 46 (D): N 117.612 117.612 122.028 -4.416 RESID 46 (D): HA 4.623 4.623 4.756 -0.133 RESID 46 (D): CA 50.519 50.519 54.004 -3.485 RESID 46 (D): CB 41.793 41.793 44.939 -3.146 RESID 46 (D): H 8.463 8.463 8.468 -0.005 RESID 47 (V): N 116.535 116.535 120.528 -3.993 RESID 47 (V): HA 4.246 4.246 4.220 0.026 RESID 47 (V): CA 58.057 58.057 61.459 -3.402 RESID 47 (V): CB 32.901 32.901 34.780 -1.879 RESID 47 (V): H 8.096 8.096 8.376 -0.280 RESID 48 (Y): N 124.428 124.428 124.349 0.079 RESID 48 (Y): HA 4.943 4.943 4.951 -0.008 RESID 48 (Y): CA 53.268 53.268 55.811 -2.543 RESID 48 (Y): CB 36.185 36.185 39.711 -3.526 RESID 48 (Y): H 8.673 8.673 7.937 0.736 RESID 49 (R): N 117.750 117.750 122.761 -5.011 RESID 49 (R): HA 4.189 4.189 4.257 -0.068 RESID 49 (R): CA 55.114 55.114 56.921 -1.807 RESID 49 (R): CB 26.710 26.710 28.740 -2.030 RESID 49 (R): H 8.520 8.520 8.906 -0.386 RESID 50 (D): N 117.696 117.696 120.465 -2.769 RESID 50 (D): HA 4.580 4.580 4.826 -0.246 RESID 50 (D): CA 50.176 50.176 53.575 -3.399 RESID 50 (D): CB 37.905 37.905 42.803 -4.898 RESID 50 (D): H 7.960 7.960 8.311 -0.351 RESID 51 (G): N 108.367 108.367 107.194 1.173 RESID 51 (G): CA 43.563 43.563 45.024 -1.461 RESID 51 (G): H 8.053 8.053 7.595 0.458 RESID 52 (T): N 109.991 109.991 112.172 -2.181 RESID 52 (T): HA 5.497 5.497 4.891 0.606 RESID 52 (T): CA 57.040 57.040 60.265 -3.225 RESID 52 (T): CB 69.847 69.847 71.981 -2.134 RESID 52 (T): H 7.637 7.637 6.999 0.638 RESID 53 (G): N 105.727 105.727 108.620 -2.893 RESID 53 (G): CA 43.298 43.298 45.058 -1.760 RESID 53 (G): H 8.801 8.801 8.213 0.588 RESID 54 (V): N 117.327 117.327 125.642 -8.315 RESID 54 (V): HA 5.357 5.357 4.299 1.058 RESID 54 (V): CA 56.820 56.820 63.585 -6.765 RESID 54 (V): CB 33.723 33.723 33.059 0.663 RESID 54 (V): H 8.585 8.585 8.413 0.172 RESID 55 (V): N 120.925 120.925 125.798 -4.873 RESID 55 (V): HA 4.631 4.631 4.687 -0.056 RESID 55 (V): CA 57.980 57.980 60.788 -2.808 RESID 55 (V): CB 32.788 32.788 35.867 -3.079 RESID 55 (V): H 8.475 8.475 9.039 -0.564 RESID 56 (E): N 123.932 123.932 121.949 1.983 RESID 56 (E): HA 4.998 4.998 5.017 -0.019 RESID 56 (E): CA 51.359 51.359 56.010 -4.651 RESID 56 (E): CB 29.074 29.074 33.334 -4.260 RESID 56 (E): H 8.896 8.896 8.797 0.099 RESID 57 (F): N 120.441 120.441 123.411 -2.970 RESID 57 (F): HA 4.989 4.989 4.959 0.030 RESID 57 (F): CA 55.075 55.075 57.148 -2.073 RESID 57 (F): CB 39.280 39.280 40.737 -1.457 RESID 57 (F): H 8.549 8.549 9.125 -0.576 RESID 58 (V): N 125.263 125.263 120.298 4.965 RESID 58 (V): HA 3.572 3.572 3.885 -0.313 RESID 58 (V): CA 64.393 64.393 65.446 -1.053 RESID 58 (V): CB 29.561 29.561 32.343 -2.782 RESID 58 (V): H 8.123 8.123 8.276 -0.153 RESID 59 (R): N 117.434 117.434 116.838 0.596 RESID 59 (R): HA 4.713 4.713 4.652 0.061 RESID 59 (R): CA 52.041 52.041 54.789 -2.748 RESID 59 (R): CB 29.608 29.608 32.557 -2.949 RESID 59 (R): H 9.504 9.504 7.797 1.707 RESID 60 (K): N 127.390 127.390 122.573 4.817 RESID 60 (K): HA 3.626 3.626 4.174 -0.548 RESID 60 (K): CA 57.425 57.425 59.536 -2.111 RESID 60 (K): CB 29.640 29.640 32.430 -2.790 RESID 60 (K): H 8.955 8.955 8.869 0.086 RESID 61 (E): N 117.610 117.610 118.306 -0.696 RESID 61 (E): HA 3.973 3.973 4.039 -0.066 RESID 61 (E): CA 56.872 56.872 60.080 -3.208 RESID 61 (E): CB 26.091 26.091 29.110 -3.019 RESID 61 (E): H 9.814 9.814 8.886 0.928 RESID 62 (D): N 121.439 121.439 119.807 1.632 RESID 62 (D): HA 4.349 4.349 4.649 -0.300 RESID 62 (D): CA 53.423 53.423 56.975 -3.552 RESID 62 (D): CB 37.270 37.270 40.727 -3.457 RESID 62 (D): H 6.760 6.760 7.743 -0.983 RESID 63 (M): N 120.225 120.225 120.066 0.159 RESID 63 (M): HA 3.070 3.070 3.643 -0.573 RESID 63 (M): CA 56.211 56.211 58.177 -1.966 RESID 63 (M): CB 30.414 30.414 32.137 -1.723 RESID 63 (M): H 6.863 6.863 8.211 -1.348 RESID 64 (T): N 113.874 113.874 114.704 -0.830 RESID 64 (T): HA 3.663 3.663 3.959 -0.296 RESID 64 (T): CA 63.733 63.733 66.840 -3.107 RESID 64 (T): CB 65.692 65.692 68.613 -2.921 RESID 64 (T): H 7.900 7.900 8.517 -0.617 RESID 65 (Y): N 122.573 122.573 122.889 -0.316 RESID 65 (Y): HA 4.005 4.005 4.119 -0.114 RESID 65 (Y): CA 58.450 58.450 61.398 -2.948 RESID 65 (Y): CB 35.698 35.698 38.075 -2.377 RESID 65 (Y): H 7.530 7.530 7.797 -0.267 RESID 66 (A): N 120.898 120.898 121.827 -0.929 RESID 66 (A): HA 3.638 3.638 4.102 -0.464 RESID 66 (A): CA 53.022 53.022 55.455 -2.433 RESID 66 (A): CB 16.582 16.582 17.727 -1.145 RESID 66 (A): H 8.144 8.144 7.981 0.163 RESID 67 (V): N 115.474 115.474 115.411 0.063 RESID 67 (V): HA 3.316 3.316 3.823 -0.507 RESID 67 (V): CA 63.649 63.649 65.410 -1.761 RESID 67 (V): CB 29.462 29.462 31.538 -2.076 RESID 67 (V): H 7.602 7.602 7.451 0.151 RESID 68 (R): N 116.635 116.635 118.930 -2.295 RESID 68 (R): HA 4.042 4.042 4.075 -0.033 RESID 68 (R): CA 55.989 55.989 58.715 -2.726 RESID 68 (R): CB 28.452 28.452 30.082 -1.630 RESID 68 (R): H 7.531 7.531 7.385 0.146 RESID 69 (K): N 115.566 115.566 117.042 -1.476 RESID 69 (K): HA 4.221 4.221 4.382 -0.161 RESID 69 (K): CA 53.569 53.569 56.583 -3.014 RESID 69 (K): CB 30.993 30.993 33.816 -2.823 RESID 69 (K): H 8.664 8.664 7.964 0.700 RESID 70 (L): N 114.943 114.943 119.875 -4.932 RESID 70 (L): HA 4.826 4.826 4.624 0.202 RESID 70 (L): CA 51.486 51.486 54.598 -3.112 RESID 70 (L): CB 39.265 39.265 43.464 -4.199 RESID 70 (L): H 8.164 8.164 7.960 0.204 RESID 71 (D): N 119.864 119.864 118.513 1.351 RESID 71 (D): HA 4.392 4.392 4.690 -0.298 RESID 71 (D): CA 54.184 54.184 53.410 0.774 RESID 71 (D): CB 39.463 39.463 43.001 -3.538 RESID 71 (D): H 6.910 6.910 7.647 -0.737 RESID 72 (N): N 123.602 123.602 115.066 8.536 RESID 72 (N): HA 4.681 4.681 4.468 0.213 RESID 72 (N): CA 51.702 51.702 54.028 -2.326 RESID 72 (N): CB 35.060 35.060 36.940 -1.880 RESID 72 (N): H 9.037 9.037 8.566 0.471 RESID 73 (T): N 105.063 105.063 107.802 -2.739 RESID 73 (T): HA 4.674 4.674 4.537 0.137 RESID 73 (T): CA 57.397 57.397 60.851 -3.454 RESID 73 (T): CB 70.412 70.412 70.915 -0.503 RESID 73 (T): H 7.187 7.187 7.754 -0.567 RESID 74 (K): N 120.141 120.141 121.001 -0.860 RESID 74 (K): HA 3.656 3.656 5.059 -1.403 RESID 74 (K): CA 53.833 53.833 55.697 -1.864 RESID 74 (K): CB 29.905 29.905 34.506 -4.601 RESID 74 (K): H 8.384 8.384 8.440 -0.056 RESID 75 (F): N 132.829 132.829 119.675 13.154 RESID 75 (F): HA 4.316 4.316 4.132 0.184 RESID 75 (F): CA 53.203 53.203 56.916 -3.713 RESID 75 (F): CB 40.456 40.456 42.822 -2.366 RESID 75 (F): H 9.243 9.243 8.757 0.486 RESID 76 (R): N 128.489 128.489 126.057 2.432 RESID 76 (R): HA 4.798 4.798 4.287 0.511 RESID 76 (R): CA 50.981 50.981 54.883 -3.902 RESID 76 (R): CB 30.374 30.374 30.094 0.280 RESID 76 (R): H 8.293 8.293 7.760 0.533 RESID 77 (S): N 120.971 120.971 116.206 4.765 RESID 77 (S): HA 4.278 4.278 4.664 -0.386 RESID 77 (S): CA 53.406 53.406 56.175 -2.769 RESID 77 (S): CB 63.802 63.802 66.041 -2.239 RESID 77 (S): H 9.107 9.107 8.400 0.707 RESID 78 (H): N 118.463 118.463 120.550 -2.087 RESID 78 (H): HA 4.375 4.375 4.412 -0.037 RESID 78 (H): CA 55.891 55.891 58.343 -2.452 RESID 78 (H): CB 24.239 24.239 30.148 -5.909 RESID 78 (H): H 9.696 9.696 8.776 0.920 RESID 79 (E): N 116.714 116.714 118.131 -1.417 RESID 79 (E): HA 4.343 4.343 4.314 0.029 RESID 79 (E): CA 52.940 52.940 55.833 -2.893 RESID 79 (E): CB 27.513 27.513 29.736 -2.223 RESID 79 (E): H 7.053 7.053 7.798 -0.745 RESID 80 (G): N 108.106 108.106 107.704 0.402 RESID 80 (G): CA 42.637 42.637 45.409 -2.772 RESID 80 (G): H 7.835 7.835 7.900 -0.065 RESID 81 (E): N 119.017 119.017 117.610 1.407 RESID 81 (E): HA 4.334 4.334 4.723 -0.389 RESID 81 (E): CA 53.727 53.727 53.995 -0.267 RESID 81 (E): CB 29.478 29.478 31.857 -2.379 RESID 81 (E): H 7.067 7.067 8.034 -0.967 RESID 82 (T): N 114.312 114.312 112.500 1.812 RESID 82 (T): HA 5.771 5.771 5.126 0.645 RESID 82 (T): CA 56.694 56.694 60.743 -4.049 RESID 82 (T): CB 69.359 69.359 70.765 -1.406 RESID 82 (T): H 8.499 8.499 8.314 0.185 RESID 83 (A): N 123.125 123.125 128.885 -5.760 RESID 83 (A): HA 4.441 4.441 4.692 -0.251 RESID 83 (A): CA 49.097 49.097 51.209 -2.112 RESID 83 (A): CB 21.499 21.499 20.888 0.611 RESID 83 (A): H 8.674 8.674 8.692 -0.018 RESID 84 (Y): N 120.587 120.587 116.572 4.015 RESID 84 (Y): HA 4.973 4.973 5.552 -0.579 RESID 84 (Y): CA 55.900 55.900 55.399 0.501 RESID 84 (Y): CB 36.152 36.152 39.970 -3.818 RESID 84 (Y): H 8.708 8.708 8.234 0.474 RESID 85 (I): N 116.081 116.081 115.353 0.728 RESID 85 (I): HA 4.852 4.852 5.103 -0.251 RESID 85 (I): CA 56.929 56.929 58.496 -1.567 RESID 85 (I): CB 38.375 38.375 42.428 -4.053 RESID 85 (I): H 8.182 8.182 8.428 -0.246 RESID 86 (R): N 117.289 117.289 118.677 -1.388 RESID 86 (R): HA 5.237 5.237 5.105 0.132 RESID 86 (R): CA 49.147 49.147 54.070 -4.923 RESID 86 (R): CB 27.473 27.473 34.623 -7.150 RESID 86 (R): H 8.250 8.250 8.085 0.165 RESID 87 (V): N 121.679 121.679 122.895 -1.216 RESID 87 (V): HA 4.633 4.633 4.257 0.376 RESID 87 (V): CA 58.639 58.639 62.049 -3.410 RESID 87 (V): CB 32.629 32.629 32.689 -0.060 RESID 87 (V): H 8.983 8.983 9.347 -0.364 RESID 88 (K): N 123.579 123.579 126.614 -3.035 RESID 88 (K): HA 4.753 4.753 4.728 0.025 RESID 88 (K): CA 51.898 51.898 53.692 -1.794 RESID 88 (K): CB 34.143 34.143 35.169 -1.026 RESID 88 (K): H 8.679 8.679 7.823 0.856 RESID 89 (V): N 119.787 119.787 119.868 -0.081 RESID 89 (V): HA 4.125 4.125 4.015 0.110 RESID 89 (V): CA 61.040 61.040 63.048 -2.008 RESID 89 (V): CB 30.341 30.341 32.106 -1.765 RESID 89 (V): H 8.454 8.454 8.410 0.044 N HA C CA CB H RESID 3 (P): ----- 0.343 ----- -4.535 -4.678 ----- RESID 4 (R): 5.226 -0.886 ----- -2.257 -4.610 0.174 RESID 5 (G): 2.071 ----- ----- -3.077 ----- -0.237 RESID 6 (R): 1.565 -0.629 ----- -1.623 -3.951 -0.185 RESID 7 (Y): -2.403 -0.171 ----- -3.029 -4.242 -0.523 RESID 8 (G): -1.846 ----- ----- -2.994 ----- 0.040 RESID 9 (P): ----- -0.087 ----- -2.803 -2.817 ----- RESID 10 (P): ----- -0.220 ----- -2.650 -0.675 ----- RESID 11 (S): -1.243 -0.278 ----- -2.386 -3.516 0.466 RESID 12 (R): 1.785 -0.443 ----- -1.209 -2.635 -0.143 RESID 13 (R): -2.160 ----- ----- ----- -2.064 -0.762 RESID 14 (S): 5.389 0.010 ----- -3.196 -1.304 0.761 RESID 15 (E): -3.357 0.147 ----- -4.327 -1.135 -0.428 RESID 16 (N): 4.463 0.032 ----- -2.552 -5.921 0.218 RESID 17 (R): 3.364 0.397 ----- -2.063 -2.762 0.195 RESID 18 (V): -2.902 0.310 ----- -4.280 -3.583 0.559 RESID 19 (V): -0.938 0.179 ----- -3.855 -2.814 0.352 RESID 20 (V): -1.630 0.530 ----- -5.035 -1.111 -0.374 RESID 21 (S): 1.612 -0.081 ----- -2.839 -3.321 0.933 RESID 22 (G): -0.320 ----- ----- -2.766 ----- -0.231 RESID 23 (L): -2.140 -0.825 ----- -2.224 -3.581 1.319 RESID 24 (P): ----- ----- ----- ----- -2.982 ----- RESID 25 (P): ----- -0.093 ----- -1.893 -2.567 ----- RESID 26 (S): -7.416 -0.279 ----- -1.415 -2.162 -0.859 RESID 27 (G): -1.441 ----- ----- -1.006 ----- 0.500 RESID 28 (S): 8.957 0.212 ----- -3.981 -1.748 0.552 RESID 29 (W): -1.806 -0.315 ----- -1.593 -3.662 0.429 RESID 30 (Q): 2.029 -0.721 ----- -2.507 -3.169 0.284 RESID 31 (D): 0.870 -0.241 ----- -2.732 -1.401 -0.243 RESID 32 (L): 0.641 -0.077 ----- -2.724 -2.461 0.344 RESID 33 (K): 2.033 -0.596 ----- -0.686 -2.699 0.403 RESID 34 (D): 1.931 -0.359 ----- -1.539 -3.436 0.742 RESID 35 (H): 0.016 -0.600 ----- -0.665 -2.112 -0.325 RESID 36 (M): -9.937 -0.074 ----- -3.489 -0.895 -0.681 RESID 37 (R): -0.256 0.128 ----- -1.111 -3.596 -0.558 RESID 38 (E): -2.036 -0.409 ----- -1.646 -2.638 -1.141 RESID 39 (A): -1.147 -0.689 ----- -1.701 -2.773 -0.015 RESID 40 (G): -4.241 ----- ----- -3.740 ----- -0.382 RESID 41 (D): -4.066 -0.300 ----- 0.201 -4.452 -0.260 RESID 42 (V): 4.326 -0.036 ----- -1.966 0.691 0.242 RESID 43 (C): -4.383 0.578 ----- -7.426 -1.684 -0.028 RESID 44 (Y): 2.788 0.035 ----- -2.295 -0.082 -0.095 RESID 45 (A): 2.765 0.850 ----- -3.660 -0.985 -0.371 RESID 46 (D): -4.416 -0.133 ----- -3.485 -3.146 -0.005 RESID 47 (V): -3.993 0.026 ----- -3.402 -1.879 -0.280 RESID 48 (Y): 0.079 -0.008 ----- -2.543 -3.526 0.736 RESID 49 (R): -5.011 -0.068 ----- -1.807 -2.030 -0.386 RESID 50 (D): -2.769 -0.246 ----- -3.399 -4.898 -0.351 RESID 51 (G): 1.173 ----- ----- -1.461 ----- 0.458 RESID 52 (T): -2.181 0.606 ----- -3.225 -2.134 0.638 RESID 53 (G): -2.893 ----- ----- -1.760 ----- 0.588 RESID 54 (V): -8.315 1.058 ----- -6.765 0.663 0.172 RESID 55 (V): -4.873 -0.056 ----- -2.808 -3.079 -0.564 RESID 56 (E): 1.983 -0.019 ----- -4.651 -4.260 0.099 RESID 57 (F): -2.970 0.030 ----- -2.073 -1.457 -0.576 RESID 58 (V): 4.965 -0.313 ----- -1.053 -2.782 -0.153 RESID 59 (R): 0.596 0.061 ----- -2.748 -2.949 1.707 RESID 60 (K): 4.817 -0.548 ----- -2.111 -2.790 0.086 RESID 61 (E): -0.696 -0.066 ----- -3.208 -3.019 0.928 RESID 62 (D): 1.632 -0.300 ----- -3.552 -3.457 -0.983 RESID 63 (M): 0.159 -0.573 ----- -1.966 -1.723 -1.348 RESID 64 (T): -0.830 -0.296 ----- -3.107 -2.921 -0.617 RESID 65 (Y): -0.316 -0.114 ----- -2.948 -2.377 -0.267 RESID 66 (A): -0.929 -0.464 ----- -2.433 -1.145 0.163 RESID 67 (V): 0.063 -0.507 ----- -1.761 -2.076 0.151 RESID 68 (R): -2.295 -0.033 ----- -2.726 -1.630 0.146 RESID 69 (K): -1.476 -0.161 ----- -3.014 -2.823 0.700 RESID 70 (L): -4.932 0.202 ----- -3.112 -4.199 0.204 RESID 71 (D): 1.351 -0.298 ----- 0.774 -3.538 -0.737 RESID 72 (N): 8.536 0.213 ----- -2.326 -1.880 0.471 RESID 73 (T): -2.739 0.137 ----- -3.454 -0.503 -0.567 RESID 74 (K): -0.860 -1.403 ----- -1.864 -4.601 -0.056 RESID 75 (F): 13.154 0.184 ----- -3.713 -2.366 0.486 RESID 76 (R): 2.432 0.511 ----- -3.902 0.280 0.533 RESID 77 (S): 4.765 -0.386 ----- -2.769 -2.239 0.707 RESID 78 (H): -2.087 -0.037 ----- -2.452 -5.909 0.920 RESID 79 (E): -1.417 0.029 ----- -2.893 -2.223 -0.745 RESID 80 (G): 0.402 ----- ----- -2.772 ----- -0.065 RESID 81 (E): 1.407 -0.389 ----- -0.267 -2.379 -0.967 RESID 82 (T): 1.812 0.645 ----- -4.049 -1.406 0.185 RESID 83 (A): -5.760 -0.251 ----- -2.112 0.611 -0.018 RESID 84 (Y): 4.015 -0.579 ----- 0.501 -3.818 0.474 RESID 85 (I): 0.728 -0.251 ----- -1.567 -4.053 -0.246 RESID 86 (R): -1.388 0.132 ----- -4.923 -7.150 0.165 RESID 87 (V): -1.216 0.376 ----- -3.410 -0.060 -0.364 RESID 88 (K): -3.035 0.025 ----- -1.794 -1.026 0.856 RESID 89 (V): -0.081 0.110 ----- -2.008 -1.765 0.044 DATA CS_STAT_INFO N RMS: 3.698 ppm Count: 82 Average Difference: 0.210 +/- 3.715 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 78 Average Difference: 0.100 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.954 ppm Count: 86 Average Difference: 2.639 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 2.969 ppm Count: 80 Average Difference: 2.573 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 82 Average Difference: -0.036 +/- 0.568 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 5.232 -0.699 RESID 2 (A): CA 47.885 47.885 51.236 -3.351 RESID 2 (A): CB 15.622 15.622 20.105 -4.483 RESID 3 (P): HA 4.826 4.826 4.760 0.066 RESID 3 (P): CA 58.309 58.309 62.577 -4.268 RESID 3 (P): CB 27.792 27.792 32.443 -4.651 RESID 4 (R): N 121.678 121.678 119.194 2.484 RESID 4 (R): HA 4.221 4.221 4.532 -0.311 RESID 4 (R): CA 53.575 53.575 55.326 -1.751 RESID 4 (R): CB 28.467 28.467 31.026 -2.558 RESID 4 (R): H 8.483 8.483 8.291 0.192 RESID 5 (G): N 109.928 109.928 107.950 1.978 RESID 5 (G): CA 42.668 42.668 45.099 -2.431 RESID 5 (G): H 8.344 8.344 8.686 -0.342 RESID 6 (R): N 120.896 120.896 118.302 2.594 RESID 6 (R): HA 4.142 4.142 4.524 -0.382 RESID 6 (R): CA 53.519 53.519 55.361 -1.842 RESID 6 (R): CB 28.218 28.218 30.365 -2.147 RESID 6 (R): H 8.144 8.144 8.338 -0.194 RESID 7 (Y): N 121.118 121.118 119.857 1.261 RESID 7 (Y): HA 4.560 4.560 4.810 -0.250 RESID 7 (Y): CA 54.805 54.805 58.109 -3.304 RESID 7 (Y): CB 36.504 36.504 39.941 -3.437 RESID 7 (Y): H 8.218 8.218 7.507 0.711 RESID 8 (G): N 110.613 110.613 112.556 -1.943 RESID 8 (G): CA 41.905 41.905 44.690 -2.785 RESID 8 (G): H 8.021 8.021 8.421 -0.400 RESID 9 (P): HA 4.567 4.567 4.764 -0.197 RESID 9 (P): CA 58.800 58.800 61.834 -3.034 RESID 9 (P): CB 28.361 28.361 30.854 -2.493 RESID 10 (P): HA 4.364 4.364 4.589 -0.225 RESID 10 (P): CA 60.414 60.414 62.914 -2.500 RESID 10 (P): CB 29.467 29.467 30.273 -0.806 RESID 11 (S): N 116.042 116.042 118.603 -2.561 RESID 11 (S): HA 4.394 4.394 4.703 -0.309 RESID 11 (S): CA 55.641 55.641 57.998 -2.357 RESID 11 (S): CB 61.349 61.349 64.738 -3.389 RESID 11 (S): H 8.263 8.263 8.152 0.111 RESID 12 (R): N 123.432 123.432 122.933 0.499 RESID 12 (R): HA 4.289 4.289 4.370 -0.081 RESID 12 (R): CA 53.311 53.311 56.461 -3.150 RESID 12 (R): CB 28.726 28.726 30.790 -2.064 RESID 12 (R): H 8.317 8.317 8.428 -0.111 RESID 13 (R): N 119.550 119.550 118.864 0.686 RESID 13 (R): CB 28.583 28.583 30.803 -2.220 RESID 13 (R): H 7.967 7.967 8.616 -0.649 RESID 14 (S): N 117.366 117.366 113.066 4.300 RESID 14 (S): HA 4.588 4.588 4.585 0.003 RESID 14 (S): CA 54.505 54.505 57.715 -3.210 RESID 14 (S): CB 63.906 63.906 64.828 -0.922 RESID 14 (S): H 8.660 8.660 7.887 0.773 RESID 15 (E): N 116.212 116.212 121.930 -5.718 RESID 15 (E): HA 4.312 4.312 4.235 0.077 RESID 15 (E): CA 52.947 52.947 56.894 -3.947 RESID 15 (E): CB 27.107 27.107 27.750 -0.643 RESID 15 (E): H 8.472 8.472 8.797 -0.325 RESID 16 (N): N 120.295 120.295 116.529 3.766 RESID 16 (N): HA 4.997 4.997 4.915 0.082 RESID 16 (N): CA 49.931 49.931 52.423 -2.492 RESID 16 (N): CB 34.311 34.311 40.006 -5.695 RESID 16 (N): H 8.326 8.326 8.095 0.231 RESID 17 (R): N 123.774 123.774 120.885 2.889 RESID 17 (R): HA 5.269 5.269 5.014 0.255 RESID 17 (R): CA 52.840 52.840 54.833 -1.993 RESID 17 (R): CB 31.422 31.422 34.179 -2.757 RESID 17 (R): H 7.726 7.726 7.665 0.061 RESID 18 (V): N 117.634 117.634 120.697 -3.063 RESID 18 (V): HA 5.042 5.042 4.615 0.427 RESID 18 (V): CA 56.090 56.090 60.016 -3.926 RESID 18 (V): CB 31.746 31.746 35.210 -3.464 RESID 18 (V): H 9.197 9.197 8.884 0.313 RESID 19 (V): N 119.956 119.956 119.423 0.533 RESID 19 (V): HA 4.925 4.925 4.678 0.247 RESID 19 (V): CA 57.771 57.771 60.969 -3.198 RESID 19 (V): CB 31.575 31.575 35.940 -4.365 RESID 19 (V): H 9.111 9.111 7.891 1.220 RESID 20 (V): N 125.976 125.976 121.333 4.643 RESID 20 (V): HA 5.369 5.369 5.176 0.193 RESID 20 (V): CA 56.514 56.514 59.847 -3.333 RESID 20 (V): CB 32.047 32.047 35.785 -3.738 RESID 20 (V): H 8.678 8.678 8.893 -0.215 RESID 21 (S): N 117.905 117.905 116.386 1.519 RESID 21 (S): HA 5.075 5.075 5.195 -0.120 RESID 21 (S): CA 54.228 54.228 56.490 -2.262 RESID 21 (S): CB 63.312 63.312 66.626 -3.314 RESID 21 (S): H 8.917 8.917 8.735 0.182 RESID 22 (G): N 108.144 108.144 107.509 0.635 RESID 22 (G): CA 42.465 42.465 45.019 -2.554 RESID 22 (G): H 8.079 8.079 8.627 -0.548 RESID 23 (L): N 119.379 119.379 121.897 -2.518 RESID 23 (L): HA 3.423 3.423 4.003 -0.580 RESID 23 (L): CA 50.873 50.873 52.944 -2.071 RESID 23 (L): CB 38.078 38.078 40.111 -2.033 RESID 23 (L): H 8.485 8.485 7.084 1.401 RESID 24 (P): CB 27.899 27.899 31.171 -3.272 RESID 25 (P): HA 4.258 4.258 4.338 -0.080 RESID 25 (P): CA 62.759 62.759 64.604 -1.845 RESID 25 (P): CB 29.229 29.229 31.640 -2.411 RESID 26 (S): N 106.249 106.249 112.146 -5.897 RESID 26 (S): HA 4.319 4.319 4.619 -0.300 RESID 26 (S): CA 55.722 55.722 58.010 -2.288 RESID 26 (S): CB 61.171 61.171 64.090 -2.919 RESID 26 (S): H 7.309 7.309 7.697 -0.388 RESID 27 (G): N 107.883 107.883 110.982 -3.099 RESID 27 (G): CA 44.204 44.204 45.491 -1.287 RESID 27 (G): H 8.075 8.075 7.757 0.318 RESID 28 (S): N 123.917 123.917 119.653 4.264 RESID 28 (S): HA 4.903 4.903 4.582 0.321 RESID 28 (S): CA 53.260 53.260 56.979 -3.719 RESID 28 (S): CB 64.609 64.609 65.295 -0.686 RESID 28 (S): H 9.021 9.021 8.087 0.934 RESID 29 (W): N 120.079 120.079 121.262 -1.183 RESID 29 (W): HA 4.024 4.024 4.367 -0.343 RESID 29 (W): CA 58.064 58.064 59.722 -1.658 RESID 29 (W): CB 25.222 25.222 28.594 -3.372 RESID 29 (W): H 9.042 9.042 8.469 0.573 RESID 30 (Q): N 123.085 123.085 120.461 2.624 RESID 30 (Q): HA 3.194 3.194 3.952 -0.758 RESID 30 (Q): CA 56.966 56.966 59.374 -2.408 RESID 30 (Q): CB 24.684 24.684 27.418 -2.734 RESID 30 (Q): H 7.587 7.587 7.854 -0.267 RESID 31 (D): N 120.127 120.127 120.147 -0.020 RESID 31 (D): HA 4.150 4.150 4.340 -0.190 RESID 31 (D): CA 54.335 54.335 57.231 -2.896 RESID 31 (D): CB 39.272 39.272 40.904 -1.632 RESID 31 (D): H 7.697 7.697 7.610 0.087 RESID 32 (L): N 122.010 122.010 121.529 0.481 RESID 32 (L): HA 4.205 4.205 4.315 -0.110 RESID 32 (L): CA 55.539 55.539 58.326 -2.787 RESID 32 (L): CB 39.001 39.001 41.651 -2.650 RESID 32 (L): H 8.260 8.260 8.191 0.069 RESID 33 (K): N 120.333 120.333 118.166 2.167 RESID 33 (K): HA 3.512 3.512 4.044 -0.532 RESID 33 (K): CA 58.485 58.485 59.746 -1.261 RESID 33 (K): CB 29.639 29.639 32.434 -2.795 RESID 33 (K): H 8.506 8.506 8.409 0.097 RESID 34 (D): N 117.666 117.666 117.133 0.533 RESID 34 (D): HA 4.283 4.283 4.618 -0.335 RESID 34 (D): CA 54.882 54.882 56.056 -1.174 RESID 34 (D): CB 37.540 37.540 41.016 -3.476 RESID 34 (D): H 8.353 8.353 7.740 0.613 RESID 35 (H): N 119.654 119.654 119.410 0.244 RESID 35 (H): HA 4.107 4.107 4.587 -0.480 RESID 35 (H): CA 57.324 57.324 58.251 -0.927 RESID 35 (H): CB 30.265 30.265 31.807 -1.542 RESID 35 (H): H 7.943 7.943 8.041 -0.098 RESID 36 (M): N 111.628 111.628 120.278 -8.650 RESID 36 (M): HA 4.572 4.572 4.376 0.196 RESID 36 (M): CA 52.172 52.172 58.132 -5.960 RESID 36 (M): CB 31.060 31.060 32.786 -1.726 RESID 36 (M): H 7.812 7.812 8.727 -0.915 RESID 37 (R): N 119.419 119.419 119.250 0.169 RESID 37 (R): HA 4.633 4.633 4.195 0.438 RESID 37 (R): CA 55.407 55.407 58.392 -2.985 RESID 37 (R): CB 27.001 27.001 28.648 -1.647 RESID 37 (R): H 7.929 7.929 8.209 -0.280 RESID 38 (E): N 118.450 118.450 121.452 -3.002 RESID 38 (E): HA 3.987 3.987 4.089 -0.102 RESID 38 (E): CA 55.587 55.587 58.789 -3.202 RESID 38 (E): CB 27.457 27.457 29.420 -1.963 RESID 38 (E): H 7.524 7.524 7.697 -0.173 RESID 39 (A): N 118.496 118.496 117.588 0.908 RESID 39 (A): HA 3.979 3.979 4.628 -0.649 RESID 39 (A): CA 50.226 50.226 52.797 -2.571 RESID 39 (A): CB 17.657 17.657 19.922 -2.265 RESID 39 (A): H 7.958 7.958 7.639 0.319 RESID 40 (G): N 101.970 101.970 105.770 -3.800 RESID 40 (G): CA 41.520 41.520 44.414 -2.894 RESID 40 (G): H 7.172 7.172 7.674 -0.502 RESID 41 (D): N 116.412 116.412 124.672 -8.260 RESID 41 (D): HA 4.451 4.451 4.829 -0.378 RESID 41 (D): CA 53.248 53.248 53.590 -0.342 RESID 41 (D): CB 38.386 38.386 40.160 -1.774 RESID 41 (D): H 7.917 7.917 8.780 -0.863 RESID 42 (V): N 128.043 128.043 120.591 7.452 RESID 42 (V): HA 4.026 4.026 3.394 0.632 RESID 42 (V): CA 58.823 58.823 63.187 -4.364 RESID 42 (V): CB 31.944 31.944 32.069 -0.125 RESID 42 (V): H 8.366 8.366 7.671 0.695 RESID 43 (C): N 122.686 122.686 123.141 -0.455 RESID 43 (C): HA 4.779 4.779 4.615 0.164 RESID 43 (C): CA 54.138 54.138 57.643 -3.505 RESID 43 (C): CB 26.655 26.655 30.030 -3.375 RESID 43 (C): H 8.800 8.800 8.703 0.097 RESID 44 (Y): N 122.582 122.582 120.458 2.124 RESID 44 (Y): HA 4.436 4.436 4.606 -0.170 RESID 44 (Y): CA 55.788 55.788 56.983 -1.195 RESID 44 (Y): CB 39.803 39.803 41.789 -1.986 RESID 44 (Y): H 7.420 7.420 7.720 -0.300 RESID 45 (A): N 127.108 127.108 127.069 0.039 RESID 45 (A): HA 4.941 4.941 5.043 -0.102 RESID 45 (A): CA 48.035 48.035 51.068 -3.033 RESID 45 (A): CB 20.239 20.239 22.214 -1.975 RESID 45 (A): H 7.107 7.107 7.962 -0.855 RESID 46 (D): N 117.612 117.612 120.326 -2.714 RESID 46 (D): HA 4.623 4.623 4.892 -0.269 RESID 46 (D): CA 50.519 50.519 53.612 -3.093 RESID 46 (D): CB 41.793 41.793 44.656 -2.863 RESID 46 (D): H 8.463 8.463 8.806 -0.343 RESID 47 (V): N 116.535 116.535 117.458 -0.923 RESID 47 (V): HA 4.246 4.246 4.332 -0.086 RESID 47 (V): CA 58.057 58.057 60.458 -2.401 RESID 47 (V): CB 32.901 32.901 35.506 -2.605 RESID 47 (V): H 8.096 8.096 8.314 -0.218 RESID 48 (Y): N 124.428 124.428 116.961 7.467 RESID 48 (Y): HA 4.943 4.943 4.959 -0.016 RESID 48 (Y): CA 53.268 53.268 56.337 -3.069 RESID 48 (Y): CB 36.185 36.185 39.333 -3.147 RESID 48 (Y): H 8.673 8.673 7.528 1.145 RESID 49 (R): N 117.750 117.750 121.357 -3.607 RESID 49 (R): HA 4.189 4.189 4.332 -0.143 RESID 49 (R): CA 55.114 55.114 56.628 -1.514 RESID 49 (R): CB 26.710 26.710 29.226 -2.516 RESID 49 (R): H 8.520 8.520 8.745 -0.225 RESID 50 (D): N 117.696 117.696 119.115 -1.419 RESID 50 (D): HA 4.580 4.580 4.813 -0.233 RESID 50 (D): CA 50.176 50.176 53.243 -3.067 RESID 50 (D): CB 37.905 37.905 44.523 -6.618 RESID 50 (D): H 7.960 7.960 7.982 -0.022 RESID 51 (G): N 108.367 108.367 108.567 -0.200 RESID 51 (G): CA 43.563 43.563 45.048 -1.485 RESID 51 (G): H 8.053 8.053 8.662 -0.609 RESID 52 (T): N 109.991 109.991 113.397 -3.406 RESID 52 (T): HA 5.497 5.497 4.812 0.685 RESID 52 (T): CA 57.040 57.040 60.493 -3.453 RESID 52 (T): CB 69.847 69.847 72.319 -2.472 RESID 52 (T): H 7.637 7.637 7.459 0.178 RESID 53 (G): N 105.727 105.727 107.779 -2.052 RESID 53 (G): CA 43.298 43.298 44.405 -1.107 RESID 53 (G): H 8.801 8.801 8.687 0.114 RESID 54 (V): N 117.327 117.327 119.391 -2.064 RESID 54 (V): HA 5.357 5.357 4.795 0.562 RESID 54 (V): CA 56.820 56.820 61.466 -4.646 RESID 54 (V): CB 33.723 33.723 36.356 -2.633 RESID 54 (V): H 8.585 8.585 8.991 -0.406 RESID 55 (V): N 120.925 120.925 122.525 -1.600 RESID 55 (V): HA 4.631 4.631 5.135 -0.504 RESID 55 (V): CA 57.980 57.980 60.347 -2.367 RESID 55 (V): CB 32.788 32.788 36.917 -4.129 RESID 55 (V): H 8.475 8.475 9.075 -0.600 RESID 56 (E): N 123.932 123.932 121.183 2.749 RESID 56 (E): HA 4.998 4.998 5.087 -0.089 RESID 56 (E): CA 51.359 51.359 54.776 -3.417 RESID 56 (E): CB 29.074 29.074 34.182 -5.109 RESID 56 (E): H 8.896 8.896 8.631 0.265 RESID 57 (F): N 120.441 120.441 123.153 -2.712 RESID 57 (F): HA 4.989 4.989 5.274 -0.285 RESID 57 (F): CA 55.075 55.075 56.055 -0.980 RESID 57 (F): CB 39.280 39.280 42.432 -3.152 RESID 57 (F): H 8.549 8.549 9.187 -0.638 RESID 58 (V): N 125.263 125.263 118.429 6.834 RESID 58 (V): HA 3.572 3.572 3.983 -0.411 RESID 58 (V): CA 64.393 64.393 64.000 0.393 RESID 58 (V): CB 29.561 29.561 32.205 -2.644 RESID 58 (V): H 8.123 8.123 8.834 -0.711 RESID 59 (R): N 117.434 117.434 117.270 0.164 RESID 59 (R): HA 4.713 4.713 4.704 0.009 RESID 59 (R): CA 52.041 52.041 55.278 -3.237 RESID 59 (R): CB 29.608 29.608 33.141 -3.533 RESID 59 (R): H 9.504 9.504 7.621 1.883 RESID 60 (K): N 127.390 127.390 122.957 4.433 RESID 60 (K): HA 3.626 3.626 4.031 -0.405 RESID 60 (K): CA 57.425 57.425 59.346 -1.921 RESID 60 (K): CB 29.640 29.640 32.476 -2.836 RESID 60 (K): H 8.955 8.955 8.857 0.098 RESID 61 (E): N 117.610 117.610 119.277 -1.667 RESID 61 (E): HA 3.973 3.973 4.083 -0.110 RESID 61 (E): CA 56.872 56.872 60.151 -3.279 RESID 61 (E): CB 26.091 26.091 29.104 -3.013 RESID 61 (E): H 9.814 9.814 8.741 1.073 RESID 62 (D): N 121.439 121.439 120.411 1.028 RESID 62 (D): HA 4.349 4.349 4.497 -0.148 RESID 62 (D): CA 53.423 53.423 57.606 -4.183 RESID 62 (D): CB 37.270 37.270 40.568 -3.298 RESID 62 (D): H 6.760 6.760 8.452 -1.692 RESID 63 (M): N 120.225 120.225 119.598 0.627 RESID 63 (M): HA 3.070 3.070 3.034 0.036 RESID 63 (M): CA 56.211 56.211 59.007 -2.796 RESID 63 (M): CB 30.414 30.414 32.510 -2.096 RESID 63 (M): H 6.863 6.863 8.351 -1.488 RESID 64 (T): N 113.874 113.874 115.495 -1.621 RESID 64 (T): HA 3.663 3.663 3.933 -0.270 RESID 64 (T): CA 63.733 63.733 66.828 -3.095 RESID 64 (T): CB 65.692 65.692 68.523 -2.831 RESID 64 (T): H 7.900 7.900 8.134 -0.234 RESID 65 (Y): N 122.573 122.573 122.249 0.324 RESID 65 (Y): HA 4.005 4.005 4.043 -0.038 RESID 65 (Y): CA 58.450 58.450 61.532 -3.082 RESID 65 (Y): CB 35.698 35.698 38.244 -2.546 RESID 65 (Y): H 7.530 7.530 8.422 -0.892 RESID 66 (A): N 120.898 120.898 121.494 -0.596 RESID 66 (A): HA 3.638 3.638 3.996 -0.358 RESID 66 (A): CA 53.022 53.022 55.211 -2.189 RESID 66 (A): CB 16.582 16.582 18.101 -1.519 RESID 66 (A): H 8.144 8.144 7.762 0.382 RESID 67 (V): N 115.474 115.474 116.095 -0.621 RESID 67 (V): HA 3.316 3.316 3.748 -0.432 RESID 67 (V): CA 63.649 63.649 64.957 -1.308 RESID 67 (V): CB 29.462 29.462 31.546 -2.084 RESID 67 (V): H 7.602 7.602 7.555 0.047 RESID 68 (R): N 116.635 116.635 117.407 -0.772 RESID 68 (R): HA 4.042 4.042 4.223 -0.181 RESID 68 (R): CA 55.989 55.989 56.966 -0.977 RESID 68 (R): CB 28.452 28.452 30.390 -1.938 RESID 68 (R): H 7.531 7.531 7.525 0.006 RESID 69 (K): N 115.566 115.566 115.427 0.139 RESID 69 (K): HA 4.221 4.221 4.459 -0.238 RESID 69 (K): CA 53.569 53.569 56.107 -2.538 RESID 69 (K): CB 30.993 30.993 34.087 -3.094 RESID 69 (K): H 8.664 8.664 7.587 1.077 RESID 70 (L): N 114.943 114.943 120.285 -5.342 RESID 70 (L): HA 4.826 4.826 4.668 0.158 RESID 70 (L): CA 51.486 51.486 55.483 -3.997 RESID 70 (L): CB 39.265 39.265 42.871 -3.606 RESID 70 (L): H 8.164 8.164 8.323 -0.159 RESID 71 (D): N 119.864 119.864 119.580 0.284 RESID 71 (D): HA 4.392 4.392 4.687 -0.295 RESID 71 (D): CA 54.184 54.184 53.632 0.552 RESID 71 (D): CB 39.463 39.463 43.001 -3.538 RESID 71 (D): H 6.910 6.910 7.674 -0.764 RESID 72 (N): N 123.602 123.602 117.025 6.577 RESID 72 (N): HA 4.681 4.681 4.615 0.066 RESID 72 (N): CA 51.702 51.702 54.567 -2.865 RESID 72 (N): CB 35.060 35.060 37.823 -2.763 RESID 72 (N): H 9.037 9.037 8.585 0.452 RESID 73 (T): N 105.063 105.063 107.484 -2.421 RESID 73 (T): HA 4.674 4.674 4.404 0.270 RESID 73 (T): CA 57.397 57.397 61.826 -4.429 RESID 73 (T): CB 70.412 70.412 70.437 -0.025 RESID 73 (T): H 7.187 7.187 7.423 -0.236 RESID 74 (K): N 120.141 120.141 120.884 -0.743 RESID 74 (K): HA 3.656 3.656 4.717 -1.061 RESID 74 (K): CA 53.833 53.833 57.328 -3.495 RESID 74 (K): CB 29.905 29.905 34.421 -4.516 RESID 74 (K): H 8.384 8.384 8.510 -0.126 RESID 75 (F): N 132.829 132.829 118.226 14.603 RESID 75 (F): HA 4.316 4.316 4.326 -0.010 RESID 75 (F): CA 53.203 53.203 56.314 -3.111 RESID 75 (F): CB 40.456 40.456 42.814 -2.358 RESID 75 (F): H 9.243 9.243 8.511 0.732 RESID 76 (R): N 128.489 128.489 126.297 2.192 RESID 76 (R): HA 4.798 4.798 4.281 0.517 RESID 76 (R): CA 50.981 50.981 54.903 -3.922 RESID 76 (R): CB 30.374 30.374 29.486 0.888 RESID 76 (R): H 8.293 8.293 7.284 1.009 RESID 77 (S): N 120.971 120.971 117.902 3.069 RESID 77 (S): HA 4.278 4.278 4.679 -0.401 RESID 77 (S): CA 53.406 53.406 56.237 -2.831 RESID 77 (S): CB 63.802 63.802 65.057 -1.255 RESID 77 (S): H 9.107 9.107 8.488 0.619 RESID 78 (H): N 118.463 118.463 121.886 -3.423 RESID 78 (H): HA 4.375 4.375 4.532 -0.157 RESID 78 (H): CA 55.891 55.891 57.426 -1.535 RESID 78 (H): CB 24.239 24.239 30.174 -5.935 RESID 78 (H): H 9.696 9.696 9.045 0.651 RESID 79 (E): N 116.714 116.714 119.849 -3.135 RESID 79 (E): HA 4.343 4.343 4.311 0.032 RESID 79 (E): CA 52.940 52.940 55.957 -3.017 RESID 79 (E): CB 27.513 27.513 28.771 -1.258 RESID 79 (E): H 7.053 7.053 7.893 -0.840 RESID 80 (G): N 108.106 108.106 108.163 -0.057 RESID 80 (G): CA 42.637 42.637 45.472 -2.836 RESID 80 (G): H 7.835 7.835 7.872 -0.037 RESID 81 (E): N 119.017 119.017 117.130 1.887 RESID 81 (E): HA 4.334 4.334 4.736 -0.402 RESID 81 (E): CA 53.727 53.727 54.301 -0.574 RESID 81 (E): CB 29.478 29.478 31.790 -2.312 RESID 81 (E): H 7.067 7.067 7.901 -0.834 RESID 82 (T): N 114.312 114.312 112.019 2.293 RESID 82 (T): HA 5.771 5.771 5.123 0.648 RESID 82 (T): CA 56.694 56.694 60.938 -4.244 RESID 82 (T): CB 69.359 69.359 71.750 -2.391 RESID 82 (T): H 8.499 8.499 8.289 0.210 RESID 83 (A): N 123.125 123.125 127.469 -4.344 RESID 83 (A): HA 4.441 4.441 4.889 -0.448 RESID 83 (A): CA 49.097 49.097 50.285 -1.188 RESID 83 (A): CB 21.499 21.499 21.542 -0.043 RESID 83 (A): H 8.674 8.674 8.250 0.424 RESID 84 (Y): N 120.587 120.587 116.321 4.266 RESID 84 (Y): HA 4.973 4.973 5.528 -0.555 RESID 84 (Y): CA 55.900 55.900 56.046 -0.146 RESID 84 (Y): CB 36.152 36.152 40.056 -3.904 RESID 84 (Y): H 8.708 8.708 8.272 0.436 RESID 85 (I): N 116.081 116.081 113.033 3.048 RESID 85 (I): HA 4.852 4.852 5.098 -0.246 RESID 85 (I): CA 56.929 56.929 58.742 -1.813 RESID 85 (I): CB 38.375 38.375 42.625 -4.250 RESID 85 (I): H 8.182 8.182 8.921 -0.739 RESID 86 (R): N 117.289 117.289 119.975 -2.686 RESID 86 (R): HA 5.237 5.237 4.865 0.372 RESID 86 (R): CA 49.147 49.147 54.197 -5.050 RESID 86 (R): CB 27.473 27.473 33.672 -6.199 RESID 86 (R): H 8.250 8.250 8.561 -0.311 RESID 87 (V): N 121.679 121.679 124.332 -2.653 RESID 87 (V): HA 4.633 4.633 4.523 0.110 RESID 87 (V): CA 58.639 58.639 60.546 -1.907 RESID 87 (V): CB 32.629 32.629 33.728 -1.099 RESID 87 (V): H 8.983 8.983 8.563 0.420 RESID 88 (K): N 123.579 123.579 126.625 -3.046 RESID 88 (K): HA 4.753 4.753 4.635 0.118 RESID 88 (K): CA 51.898 51.898 54.942 -3.044 RESID 88 (K): CB 34.143 34.143 34.795 -0.652 RESID 88 (K): H 8.679 8.679 8.411 0.268 RESID 89 (V): N 119.787 119.787 119.292 0.495 RESID 89 (V): HA 4.125 4.125 4.074 0.051 RESID 89 (V): CA 61.040 61.040 61.277 -0.237 RESID 89 (V): CB 30.341 30.341 32.728 -2.387 RESID 89 (V): H 8.454 8.454 8.397 0.057 N HA C CA CB H RESID 3 (P): ----- 0.066 ----- -4.268 -4.651 ----- RESID 4 (R): 2.484 -0.311 ----- -1.751 -2.558 0.192 RESID 5 (G): 1.978 ----- ----- -2.431 ----- -0.342 RESID 6 (R): 2.594 -0.382 ----- -1.842 -2.147 -0.194 RESID 7 (Y): 1.261 -0.250 ----- -3.304 -3.437 0.711 RESID 8 (G): -1.943 ----- ----- -2.785 ----- -0.400 RESID 9 (P): ----- -0.197 ----- -3.034 -2.493 ----- RESID 10 (P): ----- -0.225 ----- -2.500 -0.806 ----- RESID 11 (S): -2.561 -0.309 ----- -2.357 -3.389 0.111 RESID 12 (R): 0.499 -0.081 ----- -3.150 -2.064 -0.111 RESID 13 (R): 0.686 ----- ----- ----- -2.220 -0.649 RESID 14 (S): 4.300 0.003 ----- -3.210 -0.922 0.773 RESID 15 (E): -5.718 0.077 ----- -3.947 -0.643 -0.325 RESID 16 (N): 3.766 0.082 ----- -2.492 -5.695 0.231 RESID 17 (R): 2.889 0.255 ----- -1.993 -2.757 0.061 RESID 18 (V): -3.063 0.427 ----- -3.926 -3.464 0.313 RESID 19 (V): 0.533 0.247 ----- -3.198 -4.365 1.220 RESID 20 (V): 4.643 0.193 ----- -3.333 -3.738 -0.215 RESID 21 (S): 1.519 -0.120 ----- -2.262 -3.314 0.182 RESID 22 (G): 0.635 ----- ----- -2.554 ----- -0.548 RESID 23 (L): -2.518 -0.580 ----- -2.071 -2.033 1.401 RESID 24 (P): ----- ----- ----- ----- -3.272 ----- RESID 25 (P): ----- -0.080 ----- -1.845 -2.411 ----- RESID 26 (S): -5.897 -0.300 ----- -2.288 -2.919 -0.388 RESID 27 (G): -3.099 ----- ----- -1.287 ----- 0.318 RESID 28 (S): 4.264 0.321 ----- -3.719 -0.686 0.934 RESID 29 (W): -1.183 -0.343 ----- -1.658 -3.372 0.573 RESID 30 (Q): 2.624 -0.758 ----- -2.408 -2.734 -0.267 RESID 31 (D): -0.020 -0.190 ----- -2.896 -1.632 0.087 RESID 32 (L): 0.481 -0.110 ----- -2.787 -2.650 0.069 RESID 33 (K): 2.167 -0.532 ----- -1.261 -2.795 0.097 RESID 34 (D): 0.533 -0.335 ----- -1.174 -3.476 0.613 RESID 35 (H): 0.244 -0.480 ----- -0.927 -1.542 -0.098 RESID 36 (M): -8.650 0.196 ----- -5.960 -1.726 -0.915 RESID 37 (R): 0.169 0.438 ----- -2.985 -1.647 -0.280 RESID 38 (E): -3.002 -0.102 ----- -3.202 -1.963 -0.173 RESID 39 (A): 0.908 -0.649 ----- -2.571 -2.265 0.319 RESID 40 (G): -3.800 ----- ----- -2.894 ----- -0.502 RESID 41 (D): -8.260 -0.378 ----- -0.342 -1.774 -0.863 RESID 42 (V): 7.452 0.632 ----- -4.364 -0.125 0.695 RESID 43 (C): -0.455 0.164 ----- -3.505 -3.375 0.097 RESID 44 (Y): 2.124 -0.170 ----- -1.195 -1.986 -0.300 RESID 45 (A): 0.039 -0.102 ----- -3.033 -1.975 -0.855 RESID 46 (D): -2.714 -0.269 ----- -3.093 -2.863 -0.343 RESID 47 (V): -0.923 -0.086 ----- -2.401 -2.605 -0.218 RESID 48 (Y): 7.467 -0.016 ----- -3.069 -3.147 1.145 RESID 49 (R): -3.607 -0.143 ----- -1.514 -2.516 -0.225 RESID 50 (D): -1.419 -0.233 ----- -3.067 -6.618 -0.022 RESID 51 (G): -0.200 ----- ----- -1.485 ----- -0.609 RESID 52 (T): -3.406 0.685 ----- -3.453 -2.472 0.178 RESID 53 (G): -2.052 ----- ----- -1.107 ----- 0.114 RESID 54 (V): -2.064 0.562 ----- -4.646 -2.633 -0.406 RESID 55 (V): -1.600 -0.504 ----- -2.367 -4.129 -0.600 RESID 56 (E): 2.749 -0.089 ----- -3.417 -5.109 0.265 RESID 57 (F): -2.712 -0.285 ----- -0.980 -3.152 -0.638 RESID 58 (V): 6.834 -0.411 ----- 0.393 -2.644 -0.711 RESID 59 (R): 0.164 0.009 ----- -3.237 -3.533 1.883 RESID 60 (K): 4.433 -0.405 ----- -1.921 -2.836 0.098 RESID 61 (E): -1.667 -0.110 ----- -3.279 -3.013 1.073 RESID 62 (D): 1.028 -0.148 ----- -4.183 -3.298 -1.692 RESID 63 (M): 0.627 0.036 ----- -2.796 -2.096 -1.488 RESID 64 (T): -1.621 -0.270 ----- -3.095 -2.831 -0.234 RESID 65 (Y): 0.324 -0.038 ----- -3.082 -2.546 -0.892 RESID 66 (A): -0.596 -0.358 ----- -2.189 -1.519 0.382 RESID 67 (V): -0.621 -0.432 ----- -1.308 -2.084 0.047 RESID 68 (R): -0.772 -0.181 ----- -0.977 -1.938 0.006 RESID 69 (K): 0.139 -0.238 ----- -2.538 -3.094 1.077 RESID 70 (L): -5.342 0.158 ----- -3.997 -3.606 -0.159 RESID 71 (D): 0.284 -0.295 ----- 0.552 -3.538 -0.764 RESID 72 (N): 6.577 0.066 ----- -2.865 -2.763 0.452 RESID 73 (T): -2.421 0.270 ----- -4.429 -0.025 -0.236 RESID 74 (K): -0.743 -1.061 ----- -3.495 -4.516 -0.126 RESID 75 (F): 14.603 -0.010 ----- -3.111 -2.358 0.732 RESID 76 (R): 2.192 0.517 ----- -3.922 0.888 1.009 RESID 77 (S): 3.069 -0.401 ----- -2.831 -1.255 0.619 RESID 78 (H): -3.423 -0.157 ----- -1.535 -5.935 0.651 RESID 79 (E): -3.135 0.032 ----- -3.017 -1.258 -0.840 RESID 80 (G): -0.057 ----- ----- -2.836 ----- -0.037 RESID 81 (E): 1.887 -0.402 ----- -0.574 -2.312 -0.834 RESID 82 (T): 2.293 0.648 ----- -4.244 -2.391 0.210 RESID 83 (A): -4.344 -0.448 ----- -1.188 -0.043 0.424 RESID 84 (Y): 4.266 -0.555 ----- -0.146 -3.904 0.436 RESID 85 (I): 3.048 -0.246 ----- -1.813 -4.250 -0.739 RESID 86 (R): -2.686 0.372 ----- -5.050 -6.199 -0.311 RESID 87 (V): -2.653 0.110 ----- -1.907 -1.099 0.420 RESID 88 (K): -3.046 0.118 ----- -3.044 -0.652 0.268 RESID 89 (V): 0.495 0.051 ----- -0.237 -2.387 0.057 DATA CS_STAT_INFO N RMS: 3.569 ppm Count: 82 Average Difference: -0.089 +/- 3.590 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 78 Average Difference: 0.112 +/- 0.338 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: 2.832 ppm Count: 86 Average Difference: 2.565 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 3.006 ppm Count: 80 Average Difference: 2.672 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 82 Average Difference: -0.012 +/- 0.635 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.946 -0.413 RESID 2 (A): CA 47.885 47.885 51.391 -3.506 RESID 2 (A): CB 15.622 15.622 20.334 -4.712 RESID 3 (P): HA 4.826 4.826 4.744 0.082 RESID 3 (P): CA 58.309 58.309 62.558 -4.249 RESID 3 (P): CB 27.792 27.792 33.464 -5.672 RESID 4 (R): N 121.678 121.678 118.173 3.505 RESID 4 (R): HA 4.221 4.221 4.394 -0.173 RESID 4 (R): CA 53.575 53.575 55.710 -2.135 RESID 4 (R): CB 28.467 28.467 31.034 -2.567 RESID 4 (R): H 8.483 8.483 8.682 -0.199 RESID 5 (G): N 109.928 109.928 109.054 0.874 RESID 5 (G): CA 42.668 42.668 44.527 -1.859 RESID 5 (G): H 8.344 8.344 7.809 0.535 RESID 6 (R): N 120.896 120.896 120.811 0.085 RESID 6 (R): HA 4.142 4.142 4.601 -0.459 RESID 6 (R): CA 53.519 53.519 55.698 -2.179 RESID 6 (R): CB 28.218 28.218 32.551 -4.333 RESID 6 (R): H 8.144 8.144 8.647 -0.503 RESID 7 (Y): N 121.118 121.118 124.732 -3.614 RESID 7 (Y): HA 4.560 4.560 4.742 -0.182 RESID 7 (Y): CA 54.805 54.805 57.973 -3.168 RESID 7 (Y): CB 36.504 36.504 41.047 -4.543 RESID 7 (Y): H 8.218 8.218 8.458 -0.240 RESID 8 (G): N 110.613 110.613 112.381 -1.768 RESID 8 (G): CA 41.905 41.905 44.998 -3.093 RESID 8 (G): H 8.021 8.021 8.280 -0.259 RESID 9 (P): HA 4.567 4.567 4.809 -0.242 RESID 9 (P): CA 58.800 58.800 61.375 -2.575 RESID 9 (P): CB 28.361 28.361 31.103 -2.742 RESID 10 (P): HA 4.364 4.364 4.563 -0.199 RESID 10 (P): CA 60.414 60.414 63.170 -2.756 RESID 10 (P): CB 29.467 29.467 30.160 -0.693 RESID 11 (S): N 116.042 116.042 118.282 -2.240 RESID 11 (S): HA 4.394 4.394 4.775 -0.381 RESID 11 (S): CA 55.641 55.641 57.643 -2.002 RESID 11 (S): CB 61.349 61.349 66.277 -4.928 RESID 11 (S): H 8.263 8.263 8.136 0.127 RESID 12 (R): N 123.432 123.432 121.289 2.143 RESID 12 (R): HA 4.289 4.289 4.133 0.156 RESID 12 (R): CA 53.311 53.311 55.131 -1.820 RESID 12 (R): CB 28.726 28.726 31.571 -2.845 RESID 12 (R): H 8.317 8.317 8.310 0.007 RESID 13 (R): N 119.550 119.550 121.796 -2.246 RESID 13 (R): CB 28.583 28.583 30.512 -1.929 RESID 13 (R): H 7.967 7.967 8.621 -0.654 RESID 14 (S): N 117.366 117.366 111.419 5.947 RESID 14 (S): HA 4.588 4.588 4.548 0.040 RESID 14 (S): CA 54.505 54.505 57.589 -3.084 RESID 14 (S): CB 63.906 63.906 64.986 -1.080 RESID 14 (S): H 8.660 8.660 7.752 0.908 RESID 15 (E): N 116.212 116.212 119.986 -3.774 RESID 15 (E): HA 4.312 4.312 4.237 0.075 RESID 15 (E): CA 52.947 52.947 56.496 -3.549 RESID 15 (E): CB 27.107 27.107 29.748 -2.641 RESID 15 (E): H 8.472 8.472 8.746 -0.274 RESID 16 (N): N 120.295 120.295 115.228 5.067 RESID 16 (N): HA 4.997 4.997 4.862 0.135 RESID 16 (N): CA 49.931 49.931 52.684 -2.753 RESID 16 (N): CB 34.311 34.311 39.381 -5.070 RESID 16 (N): H 8.326 8.326 8.233 0.093 RESID 17 (R): N 123.774 123.774 120.431 3.343 RESID 17 (R): HA 5.269 5.269 4.654 0.615 RESID 17 (R): CA 52.840 52.840 55.269 -2.429 RESID 17 (R): CB 31.422 31.422 33.178 -1.756 RESID 17 (R): H 7.726 7.726 8.065 -0.339 RESID 18 (V): N 117.634 117.634 122.162 -4.528 RESID 18 (V): HA 5.042 5.042 5.270 -0.228 RESID 18 (V): CA 56.090 56.090 59.363 -3.273 RESID 18 (V): CB 31.746 31.746 35.424 -3.678 RESID 18 (V): H 9.197 9.197 8.099 1.098 RESID 19 (V): N 119.956 119.956 115.698 4.258 RESID 19 (V): HA 4.925 4.925 4.725 0.200 RESID 19 (V): CA 57.771 57.771 59.696 -1.925 RESID 19 (V): CB 31.575 31.575 35.363 -3.788 RESID 19 (V): H 9.111 9.111 8.994 0.117 RESID 20 (V): N 125.976 125.976 116.647 9.329 RESID 20 (V): HA 5.369 5.369 5.114 0.255 RESID 20 (V): CA 56.514 56.514 59.071 -2.557 RESID 20 (V): CB 32.047 32.047 35.159 -3.112 RESID 20 (V): H 8.678 8.678 8.767 -0.089 RESID 21 (S): N 117.905 117.905 117.023 0.882 RESID 21 (S): HA 5.075 5.075 5.163 -0.088 RESID 21 (S): CA 54.228 54.228 56.869 -2.641 RESID 21 (S): CB 63.312 63.312 65.920 -2.608 RESID 21 (S): H 8.917 8.917 7.937 0.980 RESID 22 (G): N 108.144 108.144 108.217 -0.073 RESID 22 (G): CA 42.465 42.465 45.691 -3.226 RESID 22 (G): H 8.079 8.079 8.180 -0.101 RESID 23 (L): N 119.379 119.379 121.578 -2.199 RESID 23 (L): HA 3.423 3.423 3.992 -0.569 RESID 23 (L): CA 50.873 50.873 53.783 -2.910 RESID 23 (L): CB 38.078 38.078 41.315 -3.237 RESID 23 (L): H 8.485 8.485 7.541 0.944 RESID 24 (P): CB 27.899 27.899 30.822 -2.923 RESID 25 (P): HA 4.258 4.258 4.362 -0.104 RESID 25 (P): CA 62.759 62.759 64.878 -2.119 RESID 25 (P): CB 29.229 29.229 31.822 -2.592 RESID 26 (S): N 106.249 106.249 113.891 -7.642 RESID 26 (S): HA 4.319 4.319 4.663 -0.344 RESID 26 (S): CA 55.722 55.722 57.160 -1.438 RESID 26 (S): CB 61.171 61.171 63.077 -1.906 RESID 26 (S): H 7.309 7.309 8.462 -1.153 RESID 27 (G): N 107.883 107.883 109.645 -1.762 RESID 27 (G): CA 44.204 44.204 44.732 -0.528 RESID 27 (G): H 8.075 8.075 7.462 0.613 RESID 28 (S): N 123.917 123.917 113.494 10.423 RESID 28 (S): HA 4.903 4.903 4.591 0.312 RESID 28 (S): CA 53.260 53.260 57.136 -3.876 RESID 28 (S): CB 64.609 64.609 65.597 -0.988 RESID 28 (S): H 9.021 9.021 8.414 0.607 RESID 29 (W): N 120.079 120.079 120.300 -0.221 RESID 29 (W): HA 4.024 4.024 4.440 -0.416 RESID 29 (W): CA 58.064 58.064 59.989 -1.925 RESID 29 (W): CB 25.222 25.222 28.529 -3.307 RESID 29 (W): H 9.042 9.042 8.499 0.543 RESID 30 (Q): N 123.085 123.085 120.875 2.210 RESID 30 (Q): HA 3.194 3.194 4.101 -0.907 RESID 30 (Q): CA 56.966 56.966 59.378 -2.412 RESID 30 (Q): CB 24.684 24.684 27.931 -3.247 RESID 30 (Q): H 7.587 7.587 7.642 -0.055 RESID 31 (D): N 120.127 120.127 119.256 0.871 RESID 31 (D): HA 4.150 4.150 4.299 -0.149 RESID 31 (D): CA 54.335 54.335 56.766 -2.431 RESID 31 (D): CB 39.272 39.272 40.341 -1.069 RESID 31 (D): H 7.697 7.697 7.547 0.150 RESID 32 (L): N 122.010 122.010 120.673 1.337 RESID 32 (L): HA 4.205 4.205 4.432 -0.227 RESID 32 (L): CA 55.539 55.539 57.315 -1.776 RESID 32 (L): CB 39.001 39.001 41.996 -2.995 RESID 32 (L): H 8.260 8.260 7.732 0.528 RESID 33 (K): N 120.333 120.333 119.551 0.782 RESID 33 (K): HA 3.512 3.512 4.024 -0.512 RESID 33 (K): CA 58.485 58.485 60.123 -1.638 RESID 33 (K): CB 29.639 29.639 32.456 -2.817 RESID 33 (K): H 8.506 8.506 8.492 0.014 RESID 34 (D): N 117.666 117.666 116.240 1.426 RESID 34 (D): HA 4.283 4.283 4.567 -0.284 RESID 34 (D): CA 54.882 54.882 55.947 -1.065 RESID 34 (D): CB 37.540 37.540 41.049 -3.509 RESID 34 (D): H 8.353 8.353 8.159 0.194 RESID 35 (H): N 119.654 119.654 118.478 1.176 RESID 35 (H): HA 4.107 4.107 4.671 -0.564 RESID 35 (H): CA 57.324 57.324 56.642 0.682 RESID 35 (H): CB 30.265 30.265 32.089 -1.824 RESID 35 (H): H 7.943 7.943 7.818 0.125 RESID 36 (M): N 111.628 111.628 120.811 -9.183 RESID 36 (M): HA 4.572 4.572 4.615 -0.043 RESID 36 (M): CA 52.172 52.172 56.011 -3.839 RESID 36 (M): CB 31.060 31.060 31.899 -0.839 RESID 36 (M): H 7.812 7.812 8.586 -0.774 RESID 37 (R): N 119.419 119.419 117.040 2.379 RESID 37 (R): HA 4.633 4.633 4.568 0.065 RESID 37 (R): CA 55.407 55.407 56.526 -1.119 RESID 37 (R): CB 27.001 27.001 30.977 -3.976 RESID 37 (R): H 7.929 7.929 8.150 -0.221 RESID 38 (E): N 118.450 118.450 121.927 -3.477 RESID 38 (E): HA 3.987 3.987 4.340 -0.353 RESID 38 (E): CA 55.587 55.587 56.779 -1.192 RESID 38 (E): CB 27.457 27.457 29.196 -1.739 RESID 38 (E): H 7.524 7.524 8.366 -0.842 RESID 39 (A): N 118.496 118.496 118.605 -0.109 RESID 39 (A): HA 3.979 3.979 4.724 -0.745 RESID 39 (A): CA 50.226 50.226 52.108 -1.883 RESID 39 (A): CB 17.657 17.657 19.934 -2.277 RESID 39 (A): H 7.958 7.958 7.957 0.001 RESID 40 (G): N 101.970 101.970 104.915 -2.945 RESID 40 (G): CA 41.520 41.520 44.376 -2.856 RESID 40 (G): H 7.172 7.172 7.409 -0.237 RESID 41 (D): N 116.412 116.412 121.252 -4.840 RESID 41 (D): HA 4.451 4.451 4.713 -0.262 RESID 41 (D): CA 53.248 53.248 54.318 -1.070 RESID 41 (D): CB 38.386 38.386 42.139 -3.753 RESID 41 (D): H 7.917 7.917 8.427 -0.510 RESID 42 (V): N 128.043 128.043 124.703 3.340 RESID 42 (V): HA 4.026 4.026 3.942 0.084 RESID 42 (V): CA 58.823 58.823 60.738 -1.915 RESID 42 (V): CB 31.944 31.944 33.111 -1.167 RESID 42 (V): H 8.366 8.366 8.291 0.075 RESID 43 (C): N 122.686 122.686 125.980 -3.294 RESID 43 (C): HA 4.779 4.779 4.514 0.265 RESID 43 (C): CA 54.138 54.138 59.042 -4.904 RESID 43 (C): CB 26.655 26.655 28.158 -1.503 RESID 43 (C): H 8.800 8.800 8.685 0.115 RESID 44 (Y): N 122.582 122.582 120.379 2.203 RESID 44 (Y): HA 4.436 4.436 4.557 -0.121 RESID 44 (Y): CA 55.788 55.788 57.337 -1.549 RESID 44 (Y): CB 39.803 39.803 42.078 -2.275 RESID 44 (Y): H 7.420 7.420 7.882 -0.462 RESID 45 (A): N 127.108 127.108 124.877 2.231 RESID 45 (A): HA 4.941 4.941 4.388 0.553 RESID 45 (A): CA 48.035 48.035 51.596 -3.561 RESID 45 (A): CB 20.239 20.239 21.833 -1.594 RESID 45 (A): H 7.107 7.107 7.324 -0.217 RESID 46 (D): N 117.612 117.612 121.520 -3.908 RESID 46 (D): HA 4.623 4.623 4.886 -0.263 RESID 46 (D): CA 50.519 50.519 53.611 -3.092 RESID 46 (D): CB 41.793 41.793 44.512 -2.719 RESID 46 (D): H 8.463 8.463 8.808 -0.345 RESID 47 (V): N 116.535 116.535 120.943 -4.408 RESID 47 (V): HA 4.246 4.246 4.368 -0.122 RESID 47 (V): CA 58.057 58.057 61.384 -3.327 RESID 47 (V): CB 32.901 32.901 35.544 -2.643 RESID 47 (V): H 8.096 8.096 8.471 -0.375 RESID 48 (Y): N 124.428 124.428 122.816 1.612 RESID 48 (Y): HA 4.943 4.943 5.020 -0.077 RESID 48 (Y): CA 53.268 53.268 56.248 -2.979 RESID 48 (Y): CB 36.185 36.185 39.706 -3.521 RESID 48 (Y): H 8.673 8.673 8.221 0.452 RESID 49 (R): N 117.750 117.750 121.175 -3.425 RESID 49 (R): HA 4.189 4.189 4.297 -0.108 RESID 49 (R): CA 55.114 55.114 56.792 -1.678 RESID 49 (R): CB 26.710 26.710 29.397 -2.687 RESID 49 (R): H 8.520 8.520 8.748 -0.228 RESID 50 (D): N 117.696 117.696 119.938 -2.242 RESID 50 (D): HA 4.580 4.580 4.799 -0.219 RESID 50 (D): CA 50.176 50.176 53.230 -3.054 RESID 50 (D): CB 37.905 37.905 41.147 -3.242 RESID 50 (D): H 7.960 7.960 7.807 0.153 RESID 51 (G): N 108.367 108.367 109.380 -1.013 RESID 51 (G): CA 43.563 43.563 46.315 -2.752 RESID 51 (G): H 8.053 8.053 8.463 -0.410 RESID 52 (T): N 109.991 109.991 109.868 0.123 RESID 52 (T): HA 5.497 5.497 4.822 0.675 RESID 52 (T): CA 57.040 57.040 59.673 -2.633 RESID 52 (T): CB 69.847 69.847 71.816 -1.969 RESID 52 (T): H 7.637 7.637 6.993 0.644 RESID 53 (G): N 105.727 105.727 107.231 -1.504 RESID 53 (G): CA 43.298 43.298 44.240 -0.942 RESID 53 (G): H 8.801 8.801 7.988 0.813 RESID 54 (V): N 117.327 117.327 118.759 -1.432 RESID 54 (V): HA 5.357 5.357 4.444 0.913 RESID 54 (V): CA 56.820 56.820 62.183 -5.363 RESID 54 (V): CB 33.723 33.723 36.279 -2.556 RESID 54 (V): H 8.585 8.585 8.964 -0.379 RESID 55 (V): N 120.925 120.925 124.102 -3.177 RESID 55 (V): HA 4.631 4.631 4.944 -0.313 RESID 55 (V): CA 57.980 57.980 59.732 -1.752 RESID 55 (V): CB 32.788 32.788 35.210 -2.422 RESID 55 (V): H 8.475 8.475 9.143 -0.668 RESID 56 (E): N 123.932 123.932 119.905 4.027 RESID 56 (E): HA 4.998 4.998 4.798 0.200 RESID 56 (E): CA 51.359 51.359 55.602 -4.243 RESID 56 (E): CB 29.074 29.074 33.167 -4.093 RESID 56 (E): H 8.896 8.896 8.799 0.097 RESID 57 (F): N 120.441 120.441 123.755 -3.314 RESID 57 (F): HA 4.989 4.989 4.804 0.185 RESID 57 (F): CA 55.075 55.075 56.795 -1.720 RESID 57 (F): CB 39.280 39.280 41.092 -1.812 RESID 57 (F): H 8.549 8.549 8.869 -0.320 RESID 58 (V): N 125.263 125.263 117.351 7.912 RESID 58 (V): HA 3.572 3.572 4.007 -0.435 RESID 58 (V): CA 64.393 64.393 64.204 0.189 RESID 58 (V): CB 29.561 29.561 32.312 -2.751 RESID 58 (V): H 8.123 8.123 8.414 -0.291 RESID 59 (R): N 117.434 117.434 117.888 -0.454 RESID 59 (R): HA 4.713 4.713 4.684 0.029 RESID 59 (R): CA 52.041 52.041 55.022 -2.981 RESID 59 (R): CB 29.608 29.608 33.047 -3.439 RESID 59 (R): H 9.504 9.504 7.643 1.861 RESID 60 (K): N 127.390 127.390 122.174 5.216 RESID 60 (K): HA 3.626 3.626 4.080 -0.454 RESID 60 (K): CA 57.425 57.425 59.447 -2.022 RESID 60 (K): CB 29.640 29.640 32.425 -2.785 RESID 60 (K): H 8.955 8.955 8.827 0.128 RESID 61 (E): N 117.610 117.610 119.146 -1.536 RESID 61 (E): HA 3.973 3.973 4.149 -0.176 RESID 61 (E): CA 56.872 56.872 59.517 -2.645 RESID 61 (E): CB 26.091 26.091 28.597 -2.506 RESID 61 (E): H 9.814 9.814 8.865 0.949 RESID 62 (D): N 121.439 121.439 121.161 0.278 RESID 62 (D): HA 4.349 4.349 4.528 -0.179 RESID 62 (D): CA 53.423 53.423 57.483 -4.060 RESID 62 (D): CB 37.270 37.270 40.647 -3.377 RESID 62 (D): H 6.760 6.760 8.471 -1.711 RESID 63 (M): N 120.225 120.225 120.212 0.013 RESID 63 (M): HA 3.070 3.070 3.176 -0.106 RESID 63 (M): CA 56.211 56.211 58.688 -2.477 RESID 63 (M): CB 30.414 30.414 31.971 -1.557 RESID 63 (M): H 6.863 6.863 8.077 -1.214 RESID 64 (T): N 113.874 113.874 115.325 -1.451 RESID 64 (T): HA 3.663 3.663 3.796 -0.133 RESID 64 (T): CA 63.733 63.733 66.612 -2.878 RESID 64 (T): CB 65.692 65.692 68.680 -2.988 RESID 64 (T): H 7.900 7.900 8.200 -0.300 RESID 65 (Y): N 122.573 122.573 121.434 1.139 RESID 65 (Y): HA 4.005 4.005 4.091 -0.086 RESID 65 (Y): CA 58.450 58.450 61.528 -3.078 RESID 65 (Y): CB 35.698 35.698 38.467 -2.769 RESID 65 (Y): H 7.530 7.530 7.908 -0.378 RESID 66 (A): N 120.898 120.898 122.497 -1.599 RESID 66 (A): HA 3.638 3.638 4.126 -0.488 RESID 66 (A): CA 53.022 53.022 55.264 -2.242 RESID 66 (A): CB 16.582 16.582 18.206 -1.624 RESID 66 (A): H 8.144 8.144 8.269 -0.125 RESID 67 (V): N 115.474 115.474 116.362 -0.888 RESID 67 (V): HA 3.316 3.316 3.874 -0.558 RESID 67 (V): CA 63.649 63.649 64.614 -0.965 RESID 67 (V): CB 29.462 29.462 31.096 -1.634 RESID 67 (V): H 7.602 7.602 7.558 0.044 RESID 68 (R): N 116.635 116.635 116.065 0.570 RESID 68 (R): HA 4.042 4.042 4.418 -0.376 RESID 68 (R): CA 55.989 55.989 56.381 -0.392 RESID 68 (R): CB 28.452 28.452 31.560 -3.108 RESID 68 (R): H 7.531 7.531 7.608 -0.077 RESID 69 (K): N 115.566 115.566 117.792 -2.226 RESID 69 (K): HA 4.221 4.221 4.397 -0.176 RESID 69 (K): CA 53.569 53.569 56.441 -2.873 RESID 69 (K): CB 30.993 30.993 34.761 -3.768 RESID 69 (K): H 8.664 8.664 7.891 0.773 RESID 70 (L): N 114.943 114.943 121.098 -6.155 RESID 70 (L): HA 4.826 4.826 4.582 0.244 RESID 70 (L): CA 51.486 51.486 55.373 -3.887 RESID 70 (L): CB 39.265 39.265 42.869 -3.604 RESID 70 (L): H 8.164 8.164 7.970 0.194 RESID 71 (D): N 119.864 119.864 118.946 0.918 RESID 71 (D): HA 4.392 4.392 4.623 -0.231 RESID 71 (D): CA 54.184 54.184 53.389 0.795 RESID 71 (D): CB 39.463 39.463 42.785 -3.322 RESID 71 (D): H 6.910 6.910 7.514 -0.604 RESID 72 (N): N 123.602 123.602 117.215 6.387 RESID 72 (N): HA 4.681 4.681 4.559 0.122 RESID 72 (N): CA 51.702 51.702 54.416 -2.714 RESID 72 (N): CB 35.060 35.060 38.188 -3.128 RESID 72 (N): H 9.037 9.037 8.583 0.454 RESID 73 (T): N 105.063 105.063 108.015 -2.952 RESID 73 (T): HA 4.674 4.674 4.385 0.289 RESID 73 (T): CA 57.397 57.397 61.309 -3.912 RESID 73 (T): CB 70.412 70.412 70.557 -0.145 RESID 73 (T): H 7.187 7.187 7.646 -0.459 RESID 74 (K): N 120.141 120.141 121.366 -1.225 RESID 74 (K): HA 3.656 3.656 4.719 -1.063 RESID 74 (K): CA 53.833 53.833 56.904 -3.071 RESID 74 (K): CB 29.905 29.905 34.137 -4.232 RESID 74 (K): H 8.384 8.384 8.480 -0.096 RESID 75 (F): N 132.829 132.829 123.879 8.950 RESID 75 (F): HA 4.316 4.316 4.974 -0.658 RESID 75 (F): CA 53.203 53.203 56.632 -3.429 RESID 75 (F): CB 40.456 40.456 42.850 -2.394 RESID 75 (F): H 9.243 9.243 8.938 0.305 RESID 76 (R): N 128.489 128.489 127.900 0.589 RESID 76 (R): HA 4.798 4.798 4.585 0.213 RESID 76 (R): CA 50.981 50.981 55.811 -4.830 RESID 76 (R): CB 30.374 30.374 31.384 -1.010 RESID 76 (R): H 8.293 8.293 8.194 0.099 RESID 77 (S): N 120.971 120.971 113.721 7.250 RESID 77 (S): HA 4.278 4.278 5.071 -0.793 RESID 77 (S): CA 53.406 53.406 56.191 -2.784 RESID 77 (S): CB 63.802 63.802 66.609 -2.807 RESID 77 (S): H 9.107 9.107 8.436 0.671 RESID 78 (H): N 118.463 118.463 120.745 -2.282 RESID 78 (H): HA 4.375 4.375 4.369 0.006 RESID 78 (H): CA 55.891 55.891 57.559 -1.668 RESID 78 (H): CB 24.239 24.239 30.061 -5.822 RESID 78 (H): H 9.696 9.696 8.907 0.789 RESID 79 (E): N 116.714 116.714 118.612 -1.898 RESID 79 (E): HA 4.343 4.343 4.219 0.124 RESID 79 (E): CA 52.940 52.940 56.265 -3.325 RESID 79 (E): CB 27.513 27.513 29.054 -1.541 RESID 79 (E): H 7.053 7.053 8.306 -1.253 RESID 80 (G): N 108.106 108.106 107.885 0.221 RESID 80 (G): CA 42.637 42.637 45.474 -2.837 RESID 80 (G): H 7.835 7.835 7.869 -0.034 RESID 81 (E): N 119.017 119.017 117.826 1.191 RESID 81 (E): HA 4.334 4.334 4.807 -0.473 RESID 81 (E): CA 53.727 53.727 54.104 -0.377 RESID 81 (E): CB 29.478 29.478 32.003 -2.525 RESID 81 (E): H 7.067 7.067 7.889 -0.822 RESID 82 (T): N 114.312 114.312 111.804 2.508 RESID 82 (T): HA 5.771 5.771 5.239 0.532 RESID 82 (T): CA 56.694 56.694 60.397 -3.703 RESID 82 (T): CB 69.359 69.359 72.140 -2.781 RESID 82 (T): H 8.499 8.499 8.301 0.198 RESID 83 (A): N 123.125 123.125 127.131 -4.006 RESID 83 (A): HA 4.441 4.441 4.839 -0.398 RESID 83 (A): CA 49.097 49.097 50.554 -1.457 RESID 83 (A): CB 21.499 21.499 21.287 0.212 RESID 83 (A): H 8.674 8.674 8.971 -0.297 RESID 84 (Y): N 120.587 120.587 116.038 4.549 RESID 84 (Y): HA 4.973 4.973 5.679 -0.706 RESID 84 (Y): CA 55.900 55.900 55.781 0.120 RESID 84 (Y): CB 36.152 36.152 40.948 -4.796 RESID 84 (Y): H 8.708 8.708 8.357 0.351 RESID 85 (I): N 116.081 116.081 113.234 2.847 RESID 85 (I): HA 4.852 4.852 4.820 0.032 RESID 85 (I): CA 56.929 56.929 58.653 -1.724 RESID 85 (I): CB 38.375 38.375 42.367 -3.992 RESID 85 (I): H 8.182 8.182 8.480 -0.298 RESID 86 (R): N 117.289 117.289 121.456 -4.167 RESID 86 (R): HA 5.237 5.237 4.790 0.447 RESID 86 (R): CA 49.147 49.147 54.243 -5.096 RESID 86 (R): CB 27.473 27.473 31.540 -4.067 RESID 86 (R): H 8.250 8.250 8.614 -0.364 RESID 87 (V): N 121.679 121.679 126.200 -4.521 RESID 87 (V): HA 4.633 4.633 4.473 0.160 RESID 87 (V): CA 58.639 58.639 63.314 -4.675 RESID 87 (V): CB 32.629 32.629 32.544 0.085 RESID 87 (V): H 8.983 8.983 8.730 0.253 RESID 88 (K): N 123.579 123.579 126.221 -2.642 RESID 88 (K): HA 4.753 4.753 4.666 0.087 RESID 88 (K): CA 51.898 51.898 54.086 -2.188 RESID 88 (K): CB 34.143 34.143 35.767 -1.624 RESID 88 (K): H 8.679 8.679 8.926 -0.247 RESID 89 (V): N 119.787 119.787 120.771 -0.984 RESID 89 (V): HA 4.125 4.125 4.115 0.010 RESID 89 (V): CA 61.040 61.040 62.578 -1.538 RESID 89 (V): CB 30.341 30.341 31.823 -1.482 RESID 89 (V): H 8.454 8.454 8.481 -0.027 N HA C CA CB H RESID 3 (P): ----- 0.082 ----- -4.249 -5.672 ----- RESID 4 (R): 3.505 -0.173 ----- -2.135 -2.567 -0.199 RESID 5 (G): 0.874 ----- ----- -1.859 ----- 0.535 RESID 6 (R): 0.085 -0.459 ----- -2.179 -4.333 -0.503 RESID 7 (Y): -3.614 -0.182 ----- -3.168 -4.543 -0.240 RESID 8 (G): -1.768 ----- ----- -3.093 ----- -0.259 RESID 9 (P): ----- -0.242 ----- -2.575 -2.742 ----- RESID 10 (P): ----- -0.199 ----- -2.756 -0.693 ----- RESID 11 (S): -2.240 -0.381 ----- -2.002 -4.928 0.127 RESID 12 (R): 2.143 0.156 ----- -1.820 -2.845 0.007 RESID 13 (R): -2.246 ----- ----- ----- -1.929 -0.654 RESID 14 (S): 5.947 0.040 ----- -3.084 -1.080 0.908 RESID 15 (E): -3.774 0.075 ----- -3.549 -2.641 -0.274 RESID 16 (N): 5.067 0.135 ----- -2.753 -5.070 0.093 RESID 17 (R): 3.343 0.615 ----- -2.429 -1.756 -0.339 RESID 18 (V): -4.528 -0.228 ----- -3.273 -3.678 1.098 RESID 19 (V): 4.258 0.200 ----- -1.925 -3.788 0.117 RESID 20 (V): 9.329 0.255 ----- -2.557 -3.112 -0.089 RESID 21 (S): 0.882 -0.088 ----- -2.641 -2.608 0.980 RESID 22 (G): -0.073 ----- ----- -3.226 ----- -0.101 RESID 23 (L): -2.199 -0.569 ----- -2.910 -3.237 0.944 RESID 24 (P): ----- ----- ----- ----- -2.923 ----- RESID 25 (P): ----- -0.104 ----- -2.119 -2.592 ----- RESID 26 (S): -7.642 -0.344 ----- -1.438 -1.906 -1.153 RESID 27 (G): -1.762 ----- ----- -0.528 ----- 0.613 RESID 28 (S): 10.423 0.312 ----- -3.876 -0.988 0.607 RESID 29 (W): -0.221 -0.416 ----- -1.925 -3.307 0.543 RESID 30 (Q): 2.210 -0.907 ----- -2.412 -3.247 -0.055 RESID 31 (D): 0.871 -0.149 ----- -2.431 -1.069 0.150 RESID 32 (L): 1.337 -0.227 ----- -1.776 -2.995 0.528 RESID 33 (K): 0.782 -0.512 ----- -1.638 -2.817 0.014 RESID 34 (D): 1.426 -0.284 ----- -1.065 -3.509 0.194 RESID 35 (H): 1.176 -0.564 ----- 0.682 -1.824 0.125 RESID 36 (M): -9.183 -0.043 ----- -3.839 -0.839 -0.774 RESID 37 (R): 2.379 0.065 ----- -1.119 -3.976 -0.221 RESID 38 (E): -3.477 -0.353 ----- -1.192 -1.739 -0.842 RESID 39 (A): -0.109 -0.745 ----- -1.883 -2.277 0.001 RESID 40 (G): -2.945 ----- ----- -2.856 ----- -0.237 RESID 41 (D): -4.840 -0.262 ----- -1.070 -3.753 -0.510 RESID 42 (V): 3.340 0.084 ----- -1.915 -1.167 0.075 RESID 43 (C): -3.294 0.265 ----- -4.904 -1.503 0.115 RESID 44 (Y): 2.203 -0.121 ----- -1.549 -2.275 -0.462 RESID 45 (A): 2.231 0.553 ----- -3.561 -1.594 -0.217 RESID 46 (D): -3.908 -0.263 ----- -3.092 -2.719 -0.345 RESID 47 (V): -4.408 -0.122 ----- -3.327 -2.643 -0.375 RESID 48 (Y): 1.612 -0.077 ----- -2.979 -3.521 0.452 RESID 49 (R): -3.425 -0.108 ----- -1.678 -2.687 -0.228 RESID 50 (D): -2.242 -0.219 ----- -3.054 -3.242 0.153 RESID 51 (G): -1.013 ----- ----- -2.752 ----- -0.410 RESID 52 (T): 0.123 0.675 ----- -2.633 -1.969 0.644 RESID 53 (G): -1.504 ----- ----- -0.942 ----- 0.813 RESID 54 (V): -1.432 0.913 ----- -5.363 -2.556 -0.379 RESID 55 (V): -3.177 -0.313 ----- -1.752 -2.422 -0.668 RESID 56 (E): 4.027 0.200 ----- -4.243 -4.093 0.097 RESID 57 (F): -3.314 0.185 ----- -1.720 -1.812 -0.320 RESID 58 (V): 7.912 -0.435 ----- 0.189 -2.751 -0.291 RESID 59 (R): -0.454 0.029 ----- -2.981 -3.439 1.861 RESID 60 (K): 5.216 -0.454 ----- -2.022 -2.785 0.128 RESID 61 (E): -1.536 -0.176 ----- -2.645 -2.506 0.949 RESID 62 (D): 0.278 -0.179 ----- -4.060 -3.377 -1.711 RESID 63 (M): 0.013 -0.106 ----- -2.477 -1.557 -1.214 RESID 64 (T): -1.451 -0.133 ----- -2.878 -2.988 -0.300 RESID 65 (Y): 1.139 -0.086 ----- -3.078 -2.769 -0.378 RESID 66 (A): -1.599 -0.488 ----- -2.242 -1.624 -0.125 RESID 67 (V): -0.888 -0.558 ----- -0.965 -1.634 0.044 RESID 68 (R): 0.570 -0.376 ----- -0.392 -3.108 -0.077 RESID 69 (K): -2.226 -0.176 ----- -2.873 -3.768 0.773 RESID 70 (L): -6.155 0.244 ----- -3.887 -3.604 0.194 RESID 71 (D): 0.918 -0.231 ----- 0.795 -3.322 -0.604 RESID 72 (N): 6.387 0.122 ----- -2.714 -3.128 0.454 RESID 73 (T): -2.952 0.289 ----- -3.912 -0.145 -0.459 RESID 74 (K): -1.225 -1.063 ----- -3.071 -4.232 -0.096 RESID 75 (F): 8.950 -0.658 ----- -3.429 -2.394 0.305 RESID 76 (R): 0.589 0.213 ----- -4.830 -1.010 0.099 RESID 77 (S): 7.250 -0.793 ----- -2.784 -2.807 0.671 RESID 78 (H): -2.282 0.006 ----- -1.668 -5.822 0.789 RESID 79 (E): -1.898 0.124 ----- -3.325 -1.541 -1.253 RESID 80 (G): 0.221 ----- ----- -2.837 ----- -0.034 RESID 81 (E): 1.191 -0.473 ----- -0.377 -2.525 -0.822 RESID 82 (T): 2.508 0.532 ----- -3.703 -2.781 0.198 RESID 83 (A): -4.006 -0.398 ----- -1.457 0.212 -0.297 RESID 84 (Y): 4.549 -0.706 ----- 0.120 -4.796 0.351 RESID 85 (I): 2.847 0.032 ----- -1.724 -3.992 -0.298 RESID 86 (R): -4.167 0.447 ----- -5.096 -4.067 -0.364 RESID 87 (V): -4.521 0.160 ----- -4.675 0.085 0.253 RESID 88 (K): -2.642 0.087 ----- -2.188 -1.624 -0.247 RESID 89 (V): -0.984 0.010 ----- -1.538 -1.482 -0.027 DATA CS_STAT_INFO N RMS: 3.729 ppm Count: 82 Average Difference: -0.034 +/- 3.752 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 78 Average Difference: 0.121 +/- 0.365 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: 2.761 ppm Count: 86 Average Difference: 2.469 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 2.984 ppm Count: 80 Average Difference: 2.715 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 82 Average Difference: 0.018 +/- 0.577 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.773 -0.240 RESID 2 (A): CA 47.885 47.885 50.359 -2.474 RESID 2 (A): CB 15.622 15.622 19.860 -4.238 RESID 3 (P): HA 4.826 4.826 4.516 0.310 RESID 3 (P): CA 58.309 58.309 62.517 -4.208 RESID 3 (P): CB 27.792 27.792 32.526 -4.734 RESID 4 (R): N 121.678 121.678 120.417 1.261 RESID 4 (R): HA 4.221 4.221 4.494 -0.273 RESID 4 (R): CA 53.575 53.575 55.274 -1.699 RESID 4 (R): CB 28.467 28.467 33.231 -4.764 RESID 4 (R): H 8.483 8.483 8.620 -0.137 RESID 5 (G): N 109.928 109.928 112.226 -2.298 RESID 5 (G): CA 42.668 42.668 44.586 -1.918 RESID 5 (G): H 8.344 8.344 8.418 -0.074 RESID 6 (R): N 120.896 120.896 119.446 1.450 RESID 6 (R): HA 4.142 4.142 4.178 -0.036 RESID 6 (R): CA 53.519 53.519 54.503 -0.984 RESID 6 (R): CB 28.218 28.218 31.094 -2.876 RESID 6 (R): H 8.144 8.144 8.012 0.132 RESID 7 (Y): N 121.118 121.118 120.689 0.429 RESID 7 (Y): HA 4.560 4.560 4.628 -0.068 RESID 7 (Y): CA 54.805 54.805 56.127 -1.323 RESID 7 (Y): CB 36.504 36.504 36.718 -0.214 RESID 7 (Y): H 8.218 8.218 8.210 0.008 RESID 8 (G): N 110.613 110.613 109.419 1.194 RESID 8 (G): CA 41.905 41.905 43.967 -2.062 RESID 8 (G): H 8.021 8.021 7.534 0.487 RESID 9 (P): HA 4.567 4.567 4.668 -0.101 RESID 9 (P): CA 58.800 58.800 61.707 -2.907 RESID 9 (P): CB 28.361 28.361 31.148 -2.787 RESID 10 (P): HA 4.364 4.364 4.460 -0.096 RESID 10 (P): CA 60.414 60.414 63.174 -2.760 RESID 10 (P): CB 29.467 29.467 29.974 -0.507 RESID 11 (S): N 116.042 116.042 118.216 -2.174 RESID 11 (S): HA 4.394 4.394 4.649 -0.255 RESID 11 (S): CA 55.641 55.641 58.085 -2.444 RESID 11 (S): CB 61.349 61.349 64.885 -3.535 RESID 11 (S): H 8.263 8.263 8.450 -0.187 RESID 12 (R): N 123.432 123.432 126.036 -2.604 RESID 12 (R): HA 4.289 4.289 4.370 -0.081 RESID 12 (R): CA 53.311 53.311 57.002 -3.691 RESID 12 (R): CB 28.726 28.726 31.018 -2.292 RESID 12 (R): H 8.317 8.317 8.597 -0.280 RESID 13 (R): N 119.550 119.550 119.694 -0.144 RESID 13 (R): CB 28.583 28.583 31.785 -3.202 RESID 13 (R): H 7.967 7.967 8.575 -0.608 RESID 14 (S): N 117.366 117.366 114.416 2.950 RESID 14 (S): HA 4.588 4.588 4.659 -0.071 RESID 14 (S): CA 54.505 54.505 57.600 -3.095 RESID 14 (S): CB 63.906 63.906 65.572 -1.665 RESID 14 (S): H 8.660 8.660 7.961 0.699 RESID 15 (E): N 116.212 116.212 119.721 -3.509 RESID 15 (E): HA 4.312 4.312 4.186 0.126 RESID 15 (E): CA 52.947 52.947 56.847 -3.900 RESID 15 (E): CB 27.107 27.107 28.348 -1.241 RESID 15 (E): H 8.472 8.472 8.874 -0.402 RESID 16 (N): N 120.295 120.295 116.423 3.872 RESID 16 (N): HA 4.997 4.997 4.919 0.078 RESID 16 (N): CA 49.931 49.931 52.567 -2.636 RESID 16 (N): CB 34.311 34.311 39.677 -5.366 RESID 16 (N): H 8.326 8.326 7.827 0.499 RESID 17 (R): N 123.774 123.774 121.824 1.950 RESID 17 (R): HA 5.269 5.269 4.899 0.370 RESID 17 (R): CA 52.840 52.840 55.191 -2.351 RESID 17 (R): CB 31.422 31.422 32.453 -1.031 RESID 17 (R): H 7.726 7.726 7.796 -0.070 RESID 18 (V): N 117.634 117.634 123.016 -5.382 RESID 18 (V): HA 5.042 5.042 5.089 -0.047 RESID 18 (V): CA 56.090 56.090 58.943 -2.853 RESID 18 (V): CB 31.746 31.746 34.322 -2.576 RESID 18 (V): H 9.197 9.197 9.114 0.083 RESID 19 (V): N 119.956 119.956 120.628 -0.672 RESID 19 (V): HA 4.925 4.925 4.714 0.211 RESID 19 (V): CA 57.771 57.771 61.031 -3.260 RESID 19 (V): CB 31.575 31.575 35.697 -4.122 RESID 19 (V): H 9.111 9.111 8.902 0.209 RESID 20 (V): N 125.976 125.976 125.885 0.091 RESID 20 (V): HA 5.369 5.369 5.128 0.241 RESID 20 (V): CA 56.514 56.514 60.102 -3.588 RESID 20 (V): CB 32.047 32.047 34.690 -2.643 RESID 20 (V): H 8.678 8.678 8.903 -0.225 RESID 21 (S): N 117.905 117.905 116.301 1.604 RESID 21 (S): HA 5.075 5.075 5.210 -0.135 RESID 21 (S): CA 54.228 54.228 56.541 -2.313 RESID 21 (S): CB 63.312 63.312 66.294 -2.982 RESID 21 (S): H 8.917 8.917 8.651 0.266 RESID 22 (G): N 108.144 108.144 108.204 -0.060 RESID 22 (G): CA 42.465 42.465 45.553 -3.088 RESID 22 (G): H 8.079 8.079 8.293 -0.214 RESID 23 (L): N 119.379 119.379 121.426 -2.047 RESID 23 (L): HA 3.423 3.423 4.229 -0.806 RESID 23 (L): CA 50.873 50.873 53.998 -3.125 RESID 23 (L): CB 38.078 38.078 42.385 -4.307 RESID 23 (L): H 8.485 8.485 7.506 0.979 RESID 24 (P): CB 27.899 27.899 30.929 -3.030 RESID 25 (P): HA 4.258 4.258 4.447 -0.189 RESID 25 (P): CA 62.759 62.759 64.347 -1.588 RESID 25 (P): CB 29.229 29.229 31.926 -2.697 RESID 26 (S): N 106.249 106.249 110.286 -4.037 RESID 26 (S): HA 4.319 4.319 4.551 -0.232 RESID 26 (S): CA 55.722 55.722 57.735 -2.013 RESID 26 (S): CB 61.171 61.171 64.354 -3.183 RESID 26 (S): H 7.309 7.309 7.933 -0.624 RESID 27 (G): N 107.883 107.883 110.330 -2.447 RESID 27 (G): CA 44.204 44.204 44.477 -0.273 RESID 27 (G): H 8.075 8.075 7.694 0.381 RESID 28 (S): N 123.917 123.917 120.230 3.687 RESID 28 (S): HA 4.903 4.903 4.486 0.417 RESID 28 (S): CA 53.260 53.260 58.018 -4.758 RESID 28 (S): CB 64.609 64.609 64.308 0.301 RESID 28 (S): H 9.021 9.021 8.208 0.813 RESID 29 (W): N 120.079 120.079 120.180 -0.101 RESID 29 (W): HA 4.024 4.024 4.322 -0.298 RESID 29 (W): CA 58.064 58.064 59.767 -1.703 RESID 29 (W): CB 25.222 25.222 28.231 -3.009 RESID 29 (W): H 9.042 9.042 8.917 0.125 RESID 30 (Q): N 123.085 123.085 120.657 2.428 RESID 30 (Q): HA 3.194 3.194 4.018 -0.824 RESID 30 (Q): CA 56.966 56.966 59.404 -2.438 RESID 30 (Q): CB 24.684 24.684 27.562 -2.878 RESID 30 (Q): H 7.587 7.587 7.896 -0.309 RESID 31 (D): N 120.127 120.127 120.538 -0.411 RESID 31 (D): HA 4.150 4.150 4.313 -0.163 RESID 31 (D): CA 54.335 54.335 57.561 -3.226 RESID 31 (D): CB 39.272 39.272 40.437 -1.165 RESID 31 (D): H 7.697 7.697 7.733 -0.036 RESID 32 (L): N 122.010 122.010 120.912 1.098 RESID 32 (L): HA 4.205 4.205 4.207 -0.002 RESID 32 (L): CA 55.539 55.539 58.569 -3.030 RESID 32 (L): CB 39.001 39.001 41.673 -2.672 RESID 32 (L): H 8.260 8.260 8.330 -0.070 RESID 33 (K): N 120.333 120.333 117.966 2.367 RESID 33 (K): HA 3.512 3.512 4.146 -0.634 RESID 33 (K): CA 58.485 58.485 59.518 -1.033 RESID 33 (K): CB 29.639 29.639 32.447 -2.808 RESID 33 (K): H 8.506 8.506 8.290 0.216 RESID 34 (D): N 117.666 117.666 117.056 0.610 RESID 34 (D): HA 4.283 4.283 4.541 -0.258 RESID 34 (D): CA 54.882 54.882 56.368 -1.486 RESID 34 (D): CB 37.540 37.540 41.329 -3.789 RESID 34 (D): H 8.353 8.353 8.031 0.322 RESID 35 (H): N 119.654 119.654 118.415 1.239 RESID 35 (H): HA 4.107 4.107 4.798 -0.691 RESID 35 (H): CA 57.324 57.324 56.998 0.326 RESID 35 (H): CB 30.265 30.265 31.904 -1.639 RESID 35 (H): H 7.943 7.943 7.635 0.308 RESID 36 (M): N 111.628 111.628 119.744 -8.116 RESID 36 (M): HA 4.572 4.572 4.537 0.035 RESID 36 (M): CA 52.172 52.172 55.898 -3.726 RESID 36 (M): CB 31.060 31.060 32.723 -1.663 RESID 36 (M): H 7.812 7.812 8.510 -0.698 RESID 37 (R): N 119.419 119.419 116.960 2.459 RESID 37 (R): HA 4.633 4.633 4.412 0.221 RESID 37 (R): CA 55.407 55.407 57.556 -2.149 RESID 37 (R): CB 27.001 27.001 29.959 -2.958 RESID 37 (R): H 7.929 7.929 7.977 -0.048 RESID 38 (E): N 118.450 118.450 121.527 -3.077 RESID 38 (E): HA 3.987 3.987 4.078 -0.091 RESID 38 (E): CA 55.587 55.587 58.729 -3.142 RESID 38 (E): CB 27.457 27.457 29.640 -2.183 RESID 38 (E): H 7.524 7.524 7.678 -0.154 RESID 39 (A): N 118.496 118.496 118.273 0.223 RESID 39 (A): HA 3.979 3.979 4.627 -0.648 RESID 39 (A): CA 50.226 50.226 52.510 -2.284 RESID 39 (A): CB 17.657 17.657 19.682 -2.025 RESID 39 (A): H 7.958 7.958 8.250 -0.292 RESID 40 (G): N 101.970 101.970 106.115 -4.145 RESID 40 (G): CA 41.520 41.520 45.267 -3.747 RESID 40 (G): H 7.172 7.172 7.932 -0.760 RESID 41 (D): N 116.412 116.412 120.178 -3.766 RESID 41 (D): HA 4.451 4.451 4.774 -0.323 RESID 41 (D): CA 53.248 53.248 53.302 -0.054 RESID 41 (D): CB 38.386 38.386 43.696 -5.309 RESID 41 (D): H 7.917 7.917 7.828 0.089 RESID 42 (V): N 128.043 128.043 121.635 6.408 RESID 42 (V): HA 4.026 4.026 4.075 -0.049 RESID 42 (V): CA 58.823 58.823 59.425 -0.602 RESID 42 (V): CB 31.944 31.944 33.579 -1.635 RESID 42 (V): H 8.366 8.366 8.179 0.187 RESID 43 (C): N 122.686 122.686 123.782 -1.096 RESID 43 (C): HA 4.779 4.779 4.580 0.199 RESID 43 (C): CA 54.138 54.138 57.706 -3.567 RESID 43 (C): CB 26.655 26.655 29.637 -2.982 RESID 43 (C): H 8.800 8.800 8.340 0.460 RESID 44 (Y): N 122.582 122.582 121.687 0.895 RESID 44 (Y): HA 4.436 4.436 4.581 -0.145 RESID 44 (Y): CA 55.788 55.788 57.509 -1.721 RESID 44 (Y): CB 39.803 39.803 41.647 -1.844 RESID 44 (Y): H 7.420 7.420 7.893 -0.473 RESID 45 (A): N 127.108 127.108 128.648 -1.540 RESID 45 (A): HA 4.941 4.941 4.937 0.004 RESID 45 (A): CA 48.035 48.035 50.651 -2.616 RESID 45 (A): CB 20.239 20.239 22.470 -2.231 RESID 45 (A): H 7.107 7.107 7.763 -0.656 RESID 46 (D): N 117.612 117.612 120.661 -3.049 RESID 46 (D): HA 4.623 4.623 4.637 -0.014 RESID 46 (D): CA 50.519 50.519 53.566 -3.047 RESID 46 (D): CB 41.793 41.793 44.215 -2.422 RESID 46 (D): H 8.463 8.463 8.625 -0.162 RESID 47 (V): N 116.535 116.535 122.554 -6.019 RESID 47 (V): HA 4.246 4.246 3.809 0.437 RESID 47 (V): CA 58.057 58.057 61.017 -2.960 RESID 47 (V): CB 32.901 32.901 34.293 -1.392 RESID 47 (V): H 8.096 8.096 8.275 -0.179 RESID 48 (Y): N 124.428 124.428 126.310 -1.882 RESID 48 (Y): HA 4.943 4.943 4.555 0.388 RESID 48 (Y): CA 53.268 53.268 58.074 -4.806 RESID 48 (Y): CB 36.185 36.185 38.093 -1.907 RESID 48 (Y): H 8.673 8.673 7.316 1.357 RESID 49 (R): N 117.750 117.750 120.458 -2.708 RESID 49 (R): HA 4.189 4.189 4.037 0.152 RESID 49 (R): CA 55.114 55.114 58.365 -3.251 RESID 49 (R): CB 26.710 26.710 30.379 -3.669 RESID 49 (R): H 8.520 8.520 8.729 -0.209 RESID 50 (D): N 117.696 117.696 114.142 3.554 RESID 50 (D): HA 4.580 4.580 4.675 -0.095 RESID 50 (D): CA 50.176 50.176 53.048 -2.872 RESID 50 (D): CB 37.905 37.905 43.192 -5.287 RESID 50 (D): H 7.960 7.960 7.690 0.270 RESID 51 (G): N 108.367 108.367 106.190 2.177 RESID 51 (G): CA 43.563 43.563 46.427 -2.864 RESID 51 (G): H 8.053 8.053 8.557 -0.504 RESID 52 (T): N 109.991 109.991 114.883 -4.892 RESID 52 (T): HA 5.497 5.497 4.999 0.498 RESID 52 (T): CA 57.040 57.040 60.407 -3.366 RESID 52 (T): CB 69.847 69.847 72.766 -2.919 RESID 52 (T): H 7.637 7.637 7.775 -0.138 RESID 53 (G): N 105.727 105.727 106.410 -0.683 RESID 53 (G): CA 43.298 43.298 44.947 -1.649 RESID 53 (G): H 8.801 8.801 8.339 0.462 RESID 54 (V): N 117.327 117.327 121.758 -4.431 RESID 54 (V): HA 5.357 5.357 4.918 0.439 RESID 54 (V): CA 56.820 56.820 59.701 -2.881 RESID 54 (V): CB 33.723 33.723 34.951 -1.228 RESID 54 (V): H 8.585 8.585 8.269 0.316 RESID 55 (V): N 120.925 120.925 125.972 -5.047 RESID 55 (V): HA 4.631 4.631 4.875 -0.244 RESID 55 (V): CA 57.980 57.980 60.955 -2.975 RESID 55 (V): CB 32.788 32.788 36.313 -3.525 RESID 55 (V): H 8.475 8.475 9.114 -0.639 RESID 56 (E): N 123.932 123.932 123.002 0.930 RESID 56 (E): HA 4.998 4.998 5.047 -0.049 RESID 56 (E): CA 51.359 51.359 54.956 -3.597 RESID 56 (E): CB 29.074 29.074 31.963 -2.889 RESID 56 (E): H 8.896 8.896 8.954 -0.058 RESID 57 (F): N 120.441 120.441 124.658 -4.217 RESID 57 (F): HA 4.989 4.989 4.598 0.391 RESID 57 (F): CA 55.075 55.075 59.019 -3.944 RESID 57 (F): CB 39.280 39.280 40.375 -1.095 RESID 57 (F): H 8.549 8.549 8.504 0.045 RESID 58 (V): N 125.263 125.263 115.768 9.495 RESID 58 (V): HA 3.572 3.572 3.950 -0.378 RESID 58 (V): CA 64.393 64.393 64.126 0.267 RESID 58 (V): CB 29.561 29.561 32.344 -2.783 RESID 58 (V): H 8.123 8.123 8.153 -0.030 RESID 59 (R): N 117.434 117.434 119.237 -1.803 RESID 59 (R): HA 4.713 4.713 4.470 0.243 RESID 59 (R): CA 52.041 52.041 55.172 -3.131 RESID 59 (R): CB 29.608 29.608 33.133 -3.525 RESID 59 (R): H 9.504 9.504 7.719 1.785 RESID 60 (K): N 127.390 127.390 122.955 4.435 RESID 60 (K): HA 3.626 3.626 4.052 -0.426 RESID 60 (K): CA 57.425 57.425 59.523 -2.098 RESID 60 (K): CB 29.640 29.640 32.463 -2.823 RESID 60 (K): H 8.955 8.955 8.848 0.107 RESID 61 (E): N 117.610 117.610 119.738 -2.128 RESID 61 (E): HA 3.973 3.973 4.069 -0.096 RESID 61 (E): CA 56.872 56.872 59.946 -3.074 RESID 61 (E): CB 26.091 26.091 28.624 -2.533 RESID 61 (E): H 9.814 9.814 8.909 0.905 RESID 62 (D): N 121.439 121.439 119.395 2.044 RESID 62 (D): HA 4.349 4.349 4.513 -0.164 RESID 62 (D): CA 53.423 53.423 57.006 -3.583 RESID 62 (D): CB 37.270 37.270 40.689 -3.419 RESID 62 (D): H 6.760 6.760 8.460 -1.700 RESID 63 (M): N 120.225 120.225 120.827 -0.602 RESID 63 (M): HA 3.070 3.070 3.557 -0.487 RESID 63 (M): CA 56.211 56.211 58.598 -2.387 RESID 63 (M): CB 30.414 30.414 31.978 -1.564 RESID 63 (M): H 6.863 6.863 8.421 -1.558 RESID 64 (T): N 113.874 113.874 115.343 -1.469 RESID 64 (T): HA 3.663 3.663 3.854 -0.191 RESID 64 (T): CA 63.733 63.733 66.601 -2.868 RESID 64 (T): CB 65.692 65.692 68.703 -3.011 RESID 64 (T): H 7.900 7.900 8.104 -0.204 RESID 65 (Y): N 122.573 122.573 122.429 0.144 RESID 65 (Y): HA 4.005 4.005 3.993 0.012 RESID 65 (Y): CA 58.450 58.450 61.573 -3.123 RESID 65 (Y): CB 35.698 35.698 38.311 -2.613 RESID 65 (Y): H 7.530 7.530 8.054 -0.524 RESID 66 (A): N 120.898 120.898 120.645 0.253 RESID 66 (A): HA 3.638 3.638 3.936 -0.298 RESID 66 (A): CA 53.022 53.022 55.315 -2.293 RESID 66 (A): CB 16.582 16.582 17.528 -0.946 RESID 66 (A): H 8.144 8.144 8.284 -0.140 RESID 67 (V): N 115.474 115.474 117.440 -1.966 RESID 67 (V): HA 3.316 3.316 3.701 -0.385 RESID 67 (V): CA 63.649 63.649 65.940 -2.291 RESID 67 (V): CB 29.462 29.462 31.639 -2.177 RESID 67 (V): H 7.602 7.602 7.360 0.242 RESID 68 (R): N 116.635 116.635 115.912 0.723 RESID 68 (R): HA 4.042 4.042 4.248 -0.206 RESID 68 (R): CA 55.989 55.989 57.815 -1.826 RESID 68 (R): CB 28.452 28.452 30.423 -1.971 RESID 68 (R): H 7.531 7.531 7.386 0.145 RESID 69 (K): N 115.566 115.566 117.051 -1.485 RESID 69 (K): HA 4.221 4.221 4.324 -0.103 RESID 69 (K): CA 53.569 53.569 56.721 -3.152 RESID 69 (K): CB 30.993 30.993 34.311 -3.318 RESID 69 (K): H 8.664 8.664 8.041 0.623 RESID 70 (L): N 114.943 114.943 120.839 -5.896 RESID 70 (L): HA 4.826 4.826 4.495 0.331 RESID 70 (L): CA 51.486 51.486 53.578 -2.092 RESID 70 (L): CB 39.265 39.265 41.524 -2.259 RESID 70 (L): H 8.164 8.164 7.776 0.388 RESID 71 (D): N 119.864 119.864 119.069 0.795 RESID 71 (D): HA 4.392 4.392 4.644 -0.252 RESID 71 (D): CA 54.184 54.184 54.205 -0.021 RESID 71 (D): CB 39.463 39.463 42.834 -3.371 RESID 71 (D): H 6.910 6.910 7.583 -0.673 RESID 72 (N): N 123.602 123.602 117.389 6.213 RESID 72 (N): HA 4.681 4.681 4.677 0.004 RESID 72 (N): CA 51.702 51.702 54.570 -2.868 RESID 72 (N): CB 35.060 35.060 38.121 -3.061 RESID 72 (N): H 9.037 9.037 8.679 0.358 RESID 73 (T): N 105.063 105.063 108.588 -3.525 RESID 73 (T): HA 4.674 4.674 4.363 0.311 RESID 73 (T): CA 57.397 57.397 62.110 -4.713 RESID 73 (T): CB 70.412 70.412 70.341 0.071 RESID 73 (T): H 7.187 7.187 7.856 -0.669 RESID 74 (K): N 120.141 120.141 120.964 -0.823 RESID 74 (K): HA 3.656 3.656 4.696 -1.040 RESID 74 (K): CA 53.833 53.833 57.449 -3.616 RESID 74 (K): CB 29.905 29.905 33.627 -3.723 RESID 74 (K): H 8.384 8.384 8.459 -0.075 RESID 75 (F): N 132.829 132.829 120.745 12.084 RESID 75 (F): HA 4.316 4.316 4.934 -0.618 RESID 75 (F): CA 53.203 53.203 57.084 -3.881 RESID 75 (F): CB 40.456 40.456 42.817 -2.361 RESID 75 (F): H 9.243 9.243 8.866 0.377 RESID 76 (R): N 128.489 128.489 128.723 -0.234 RESID 76 (R): HA 4.798 4.798 4.493 0.305 RESID 76 (R): CA 50.981 50.981 55.432 -4.451 RESID 76 (R): CB 30.374 30.374 30.271 0.103 RESID 76 (R): H 8.293 8.293 7.478 0.815 RESID 77 (S): N 120.971 120.971 119.998 0.973 RESID 77 (S): HA 4.278 4.278 4.474 -0.196 RESID 77 (S): CA 53.406 53.406 58.079 -4.673 RESID 77 (S): CB 63.802 63.802 65.049 -1.247 RESID 77 (S): H 9.107 9.107 7.752 1.355 RESID 78 (H): N 118.463 118.463 118.234 0.229 RESID 78 (H): HA 4.375 4.375 4.548 -0.173 RESID 78 (H): CA 55.891 55.891 55.973 -0.082 RESID 78 (H): CB 24.239 24.239 30.400 -6.161 RESID 78 (H): H 9.696 9.696 8.713 0.983 RESID 79 (E): N 116.714 116.714 118.962 -2.248 RESID 79 (E): HA 4.343 4.343 4.263 0.080 RESID 79 (E): CA 52.940 52.940 56.284 -3.344 RESID 79 (E): CB 27.513 27.513 29.890 -2.377 RESID 79 (E): H 7.053 7.053 7.606 -0.553 RESID 80 (G): N 108.106 108.106 107.471 0.635 RESID 80 (G): CA 42.637 42.637 45.546 -2.909 RESID 80 (G): H 7.835 7.835 8.518 -0.683 RESID 81 (E): N 119.017 119.017 118.705 0.312 RESID 81 (E): HA 4.334 4.334 4.890 -0.556 RESID 81 (E): CA 53.727 53.727 54.385 -0.658 RESID 81 (E): CB 29.478 29.478 31.496 -2.018 RESID 81 (E): H 7.067 7.067 7.924 -0.857 RESID 82 (T): N 114.312 114.312 112.069 2.243 RESID 82 (T): HA 5.771 5.771 5.050 0.721 RESID 82 (T): CA 56.694 56.694 60.708 -4.014 RESID 82 (T): CB 69.359 69.359 71.155 -1.796 RESID 82 (T): H 8.499 8.499 8.267 0.232 RESID 83 (A): N 123.125 123.125 128.372 -5.247 RESID 83 (A): HA 4.441 4.441 4.637 -0.196 RESID 83 (A): CA 49.097 49.097 50.599 -1.502 RESID 83 (A): CB 21.499 21.499 20.851 0.648 RESID 83 (A): H 8.674 8.674 8.839 -0.165 RESID 84 (Y): N 120.587 120.587 116.330 4.257 RESID 84 (Y): HA 4.973 4.973 5.607 -0.634 RESID 84 (Y): CA 55.900 55.900 56.031 -0.130 RESID 84 (Y): CB 36.152 36.152 39.977 -3.825 RESID 84 (Y): H 8.708 8.708 8.419 0.289 RESID 85 (I): N 116.081 116.081 113.569 2.512 RESID 85 (I): HA 4.852 4.852 4.897 -0.045 RESID 85 (I): CA 56.929 56.929 58.546 -1.617 RESID 85 (I): CB 38.375 38.375 42.397 -4.022 RESID 85 (I): H 8.182 8.182 8.447 -0.265 RESID 86 (R): N 117.289 117.289 118.285 -0.996 RESID 86 (R): HA 5.237 5.237 5.301 -0.064 RESID 86 (R): CA 49.147 49.147 53.604 -4.457 RESID 86 (R): CB 27.473 27.473 34.515 -7.042 RESID 86 (R): H 8.250 8.250 8.456 -0.206 RESID 87 (V): N 121.679 121.679 121.218 0.461 RESID 87 (V): HA 4.633 4.633 5.012 -0.379 RESID 87 (V): CA 58.639 58.639 60.644 -2.005 RESID 87 (V): CB 32.629 32.629 34.529 -1.900 RESID 87 (V): H 8.983 8.983 9.282 -0.299 RESID 88 (K): N 123.579 123.579 125.174 -1.595 RESID 88 (K): HA 4.753 4.753 4.654 0.099 RESID 88 (K): CA 51.898 51.898 54.302 -2.404 RESID 88 (K): CB 34.143 34.143 35.470 -1.327 RESID 88 (K): H 8.679 8.679 8.653 0.026 RESID 89 (V): N 119.787 119.787 121.233 -1.446 RESID 89 (V): HA 4.125 4.125 4.013 0.112 RESID 89 (V): CA 61.040 61.040 62.336 -1.296 RESID 89 (V): CB 30.341 30.341 31.644 -1.303 RESID 89 (V): H 8.454 8.454 8.488 -0.034 N HA C CA CB H RESID 3 (P): ----- 0.310 ----- -4.208 -4.734 ----- RESID 4 (R): 1.261 -0.273 ----- -1.699 -4.764 -0.137 RESID 5 (G): -2.298 ----- ----- -1.918 ----- -0.074 RESID 6 (R): 1.450 -0.036 ----- -0.984 -2.876 0.132 RESID 7 (Y): 0.429 -0.068 ----- -1.323 -0.214 0.008 RESID 8 (G): 1.194 ----- ----- -2.062 ----- 0.487 RESID 9 (P): ----- -0.101 ----- -2.907 -2.787 ----- RESID 10 (P): ----- -0.096 ----- -2.760 -0.507 ----- RESID 11 (S): -2.174 -0.255 ----- -2.444 -3.535 -0.187 RESID 12 (R): -2.604 -0.081 ----- -3.691 -2.292 -0.280 RESID 13 (R): -0.144 ----- ----- ----- -3.202 -0.608 RESID 14 (S): 2.950 -0.071 ----- -3.095 -1.665 0.699 RESID 15 (E): -3.509 0.126 ----- -3.900 -1.241 -0.402 RESID 16 (N): 3.872 0.078 ----- -2.636 -5.366 0.499 RESID 17 (R): 1.950 0.370 ----- -2.351 -1.031 -0.070 RESID 18 (V): -5.382 -0.047 ----- -2.853 -2.576 0.083 RESID 19 (V): -0.672 0.211 ----- -3.260 -4.122 0.209 RESID 20 (V): 0.091 0.241 ----- -3.588 -2.643 -0.225 RESID 21 (S): 1.604 -0.135 ----- -2.313 -2.982 0.266 RESID 22 (G): -0.060 ----- ----- -3.088 ----- -0.214 RESID 23 (L): -2.047 -0.806 ----- -3.125 -4.307 0.979 RESID 24 (P): ----- ----- ----- ----- -3.030 ----- RESID 25 (P): ----- -0.189 ----- -1.588 -2.697 ----- RESID 26 (S): -4.037 -0.232 ----- -2.013 -3.183 -0.624 RESID 27 (G): -2.447 ----- ----- -0.273 ----- 0.381 RESID 28 (S): 3.687 0.417 ----- -4.758 0.301 0.813 RESID 29 (W): -0.101 -0.298 ----- -1.703 -3.009 0.125 RESID 30 (Q): 2.428 -0.824 ----- -2.438 -2.878 -0.309 RESID 31 (D): -0.411 -0.163 ----- -3.226 -1.165 -0.036 RESID 32 (L): 1.098 -0.002 ----- -3.030 -2.672 -0.070 RESID 33 (K): 2.367 -0.634 ----- -1.033 -2.808 0.216 RESID 34 (D): 0.610 -0.258 ----- -1.486 -3.789 0.322 RESID 35 (H): 1.239 -0.691 ----- 0.326 -1.639 0.308 RESID 36 (M): -8.116 0.035 ----- -3.726 -1.663 -0.698 RESID 37 (R): 2.459 0.221 ----- -2.149 -2.958 -0.048 RESID 38 (E): -3.077 -0.091 ----- -3.142 -2.183 -0.154 RESID 39 (A): 0.223 -0.648 ----- -2.284 -2.025 -0.292 RESID 40 (G): -4.145 ----- ----- -3.747 ----- -0.760 RESID 41 (D): -3.766 -0.323 ----- -0.054 -5.309 0.089 RESID 42 (V): 6.408 -0.049 ----- -0.602 -1.635 0.187 RESID 43 (C): -1.096 0.199 ----- -3.567 -2.982 0.460 RESID 44 (Y): 0.895 -0.145 ----- -1.721 -1.844 -0.473 RESID 45 (A): -1.540 0.004 ----- -2.616 -2.231 -0.656 RESID 46 (D): -3.049 -0.014 ----- -3.047 -2.422 -0.162 RESID 47 (V): -6.019 0.437 ----- -2.960 -1.392 -0.179 RESID 48 (Y): -1.882 0.388 ----- -4.806 -1.907 1.357 RESID 49 (R): -2.708 0.152 ----- -3.251 -3.669 -0.209 RESID 50 (D): 3.554 -0.095 ----- -2.872 -5.287 0.270 RESID 51 (G): 2.177 ----- ----- -2.864 ----- -0.504 RESID 52 (T): -4.892 0.498 ----- -3.366 -2.919 -0.138 RESID 53 (G): -0.683 ----- ----- -1.649 ----- 0.462 RESID 54 (V): -4.431 0.439 ----- -2.881 -1.228 0.316 RESID 55 (V): -5.047 -0.244 ----- -2.975 -3.525 -0.639 RESID 56 (E): 0.930 -0.049 ----- -3.597 -2.889 -0.058 RESID 57 (F): -4.217 0.391 ----- -3.944 -1.095 0.045 RESID 58 (V): 9.495 -0.378 ----- 0.267 -2.783 -0.030 RESID 59 (R): -1.803 0.243 ----- -3.131 -3.525 1.785 RESID 60 (K): 4.435 -0.426 ----- -2.098 -2.823 0.107 RESID 61 (E): -2.128 -0.096 ----- -3.074 -2.533 0.905 RESID 62 (D): 2.044 -0.164 ----- -3.583 -3.419 -1.700 RESID 63 (M): -0.602 -0.487 ----- -2.387 -1.564 -1.558 RESID 64 (T): -1.469 -0.191 ----- -2.868 -3.011 -0.204 RESID 65 (Y): 0.144 0.012 ----- -3.123 -2.613 -0.524 RESID 66 (A): 0.253 -0.298 ----- -2.293 -0.946 -0.140 RESID 67 (V): -1.966 -0.385 ----- -2.291 -2.177 0.242 RESID 68 (R): 0.723 -0.206 ----- -1.826 -1.971 0.145 RESID 69 (K): -1.485 -0.103 ----- -3.152 -3.318 0.623 RESID 70 (L): -5.896 0.331 ----- -2.092 -2.259 0.388 RESID 71 (D): 0.795 -0.252 ----- -0.021 -3.371 -0.673 RESID 72 (N): 6.213 0.004 ----- -2.868 -3.061 0.358 RESID 73 (T): -3.525 0.311 ----- -4.713 0.071 -0.669 RESID 74 (K): -0.823 -1.040 ----- -3.616 -3.723 -0.075 RESID 75 (F): 12.084 -0.618 ----- -3.881 -2.361 0.377 RESID 76 (R): -0.234 0.305 ----- -4.451 0.103 0.815 RESID 77 (S): 0.973 -0.196 ----- -4.673 -1.247 1.355 RESID 78 (H): 0.229 -0.173 ----- -0.082 -6.161 0.983 RESID 79 (E): -2.248 0.080 ----- -3.344 -2.377 -0.553 RESID 80 (G): 0.635 ----- ----- -2.909 ----- -0.683 RESID 81 (E): 0.312 -0.556 ----- -0.658 -2.018 -0.857 RESID 82 (T): 2.243 0.721 ----- -4.014 -1.796 0.232 RESID 83 (A): -5.247 -0.196 ----- -1.502 0.648 -0.165 RESID 84 (Y): 4.257 -0.634 ----- -0.130 -3.825 0.289 RESID 85 (I): 2.512 -0.045 ----- -1.617 -4.022 -0.265 RESID 86 (R): -0.996 -0.064 ----- -4.457 -7.042 -0.206 RESID 87 (V): 0.461 -0.379 ----- -2.005 -1.900 -0.299 RESID 88 (K): -1.595 0.099 ----- -2.404 -1.327 0.026 RESID 89 (V): -1.446 0.112 ----- -1.296 -1.303 -0.034 DATA CS_STAT_INFO N RMS: 3.318 ppm Count: 82 Average Difference: 0.260 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 78 Average Difference: 0.094 +/- 0.334 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: 2.827 ppm Count: 86 Average Difference: 2.558 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 2.961 ppm Count: 80 Average Difference: 2.606 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 82 Average Difference: -0.006 +/- 0.570 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.862 -0.329 RESID 2 (A): CA 47.885 47.885 51.261 -3.376 RESID 2 (A): CB 15.622 15.622 19.752 -4.130 RESID 3 (P): HA 4.826 4.826 4.530 0.296 RESID 3 (P): CA 58.309 58.309 62.770 -4.462 RESID 3 (P): CB 27.792 27.792 32.444 -4.652 RESID 4 (R): N 121.678 121.678 120.329 1.349 RESID 4 (R): HA 4.221 4.221 4.475 -0.254 RESID 4 (R): CA 53.575 53.575 56.467 -2.892 RESID 4 (R): CB 28.467 28.467 31.715 -3.248 RESID 4 (R): H 8.483 8.483 8.442 0.041 RESID 5 (G): N 109.928 109.928 114.706 -4.778 RESID 5 (G): CA 42.668 42.668 45.021 -2.353 RESID 5 (G): H 8.344 8.344 8.880 -0.536 RESID 6 (R): N 120.896 120.896 118.607 2.289 RESID 6 (R): HA 4.142 4.142 4.539 -0.397 RESID 6 (R): CA 53.519 53.519 55.167 -1.648 RESID 6 (R): CB 28.218 28.218 31.068 -2.850 RESID 6 (R): H 8.144 8.144 7.674 0.470 RESID 7 (Y): N 121.118 121.118 120.818 0.300 RESID 7 (Y): HA 4.560 4.560 4.424 0.136 RESID 7 (Y): CA 54.805 54.805 58.471 -3.666 RESID 7 (Y): CB 36.504 36.504 38.755 -2.251 RESID 7 (Y): H 8.218 8.218 8.515 -0.297 RESID 8 (G): N 110.613 110.613 108.237 2.376 RESID 8 (G): CA 41.905 41.905 44.125 -2.220 RESID 8 (G): H 8.021 8.021 8.019 0.002 RESID 9 (P): HA 4.567 4.567 4.713 -0.146 RESID 9 (P): CA 58.800 58.800 61.751 -2.951 RESID 9 (P): CB 28.361 28.361 30.941 -2.580 RESID 10 (P): HA 4.364 4.364 4.346 0.018 RESID 10 (P): CA 60.414 60.414 63.251 -2.837 RESID 10 (P): CB 29.467 29.467 30.936 -1.469 RESID 11 (S): N 116.042 116.042 118.699 -2.657 RESID 11 (S): HA 4.394 4.394 4.744 -0.350 RESID 11 (S): CA 55.641 55.641 57.514 -1.873 RESID 11 (S): CB 61.349 61.349 64.634 -3.285 RESID 11 (S): H 8.263 8.263 8.067 0.196 RESID 12 (R): N 123.432 123.432 122.137 1.295 RESID 12 (R): HA 4.289 4.289 4.581 -0.292 RESID 12 (R): CA 53.311 53.311 55.233 -1.922 RESID 12 (R): CB 28.726 28.726 31.674 -2.948 RESID 12 (R): H 8.317 8.317 8.379 -0.062 RESID 13 (R): N 119.550 119.550 121.543 -1.993 RESID 13 (R): CB 28.583 28.583 30.911 -2.328 RESID 13 (R): H 7.967 7.967 8.722 -0.755 RESID 14 (S): N 117.366 117.366 111.731 5.635 RESID 14 (S): HA 4.588 4.588 4.592 -0.004 RESID 14 (S): CA 54.505 54.505 57.589 -3.084 RESID 14 (S): CB 63.906 63.906 65.030 -1.124 RESID 14 (S): H 8.660 8.660 7.811 0.849 RESID 15 (E): N 116.212 116.212 122.381 -6.169 RESID 15 (E): HA 4.312 4.312 4.286 0.026 RESID 15 (E): CA 52.947 52.947 56.736 -3.789 RESID 15 (E): CB 27.107 27.107 27.550 -0.443 RESID 15 (E): H 8.472 8.472 8.782 -0.310 RESID 16 (N): N 120.295 120.295 115.078 5.217 RESID 16 (N): HA 4.997 4.997 4.933 0.065 RESID 16 (N): CA 49.931 49.931 52.637 -2.706 RESID 16 (N): CB 34.311 34.311 40.669 -6.358 RESID 16 (N): H 8.326 8.326 8.364 -0.038 RESID 17 (R): N 123.774 123.774 121.092 2.682 RESID 17 (R): HA 5.269 5.269 5.098 0.171 RESID 17 (R): CA 52.840 52.840 55.224 -2.384 RESID 17 (R): CB 31.422 31.422 33.633 -2.211 RESID 17 (R): H 7.726 7.726 7.620 0.106 RESID 18 (V): N 117.634 117.634 121.330 -3.696 RESID 18 (V): HA 5.042 5.042 5.216 -0.174 RESID 18 (V): CA 56.090 56.090 60.127 -4.037 RESID 18 (V): CB 31.746 31.746 35.414 -3.668 RESID 18 (V): H 9.197 9.197 8.830 0.367 RESID 19 (V): N 119.956 119.956 120.405 -0.449 RESID 19 (V): HA 4.925 4.925 4.849 0.076 RESID 19 (V): CA 57.771 57.771 60.281 -2.510 RESID 19 (V): CB 31.575 31.575 35.134 -3.559 RESID 19 (V): H 9.111 9.111 8.862 0.249 RESID 20 (V): N 125.976 125.976 125.489 0.487 RESID 20 (V): HA 5.369 5.369 5.008 0.361 RESID 20 (V): CA 56.514 56.514 60.685 -4.171 RESID 20 (V): CB 32.047 32.047 33.593 -1.546 RESID 20 (V): H 8.678 8.678 9.051 -0.373 RESID 21 (S): N 117.905 117.905 117.382 0.523 RESID 21 (S): HA 5.075 5.075 5.079 -0.004 RESID 21 (S): CA 54.228 54.228 56.600 -2.372 RESID 21 (S): CB 63.312 63.312 66.385 -3.073 RESID 21 (S): H 8.917 8.917 8.608 0.309 RESID 22 (G): N 108.144 108.144 109.058 -0.914 RESID 22 (G): CA 42.465 42.465 45.151 -2.686 RESID 22 (G): H 8.079 8.079 8.635 -0.556 RESID 23 (L): N 119.379 119.379 121.463 -2.084 RESID 23 (L): HA 3.423 3.423 4.151 -0.728 RESID 23 (L): CA 50.873 50.873 53.749 -2.876 RESID 23 (L): CB 38.078 38.078 41.492 -3.413 RESID 23 (L): H 8.485 8.485 7.364 1.121 RESID 24 (P): CB 27.899 27.899 30.987 -3.088 RESID 25 (P): HA 4.258 4.258 4.520 -0.262 RESID 25 (P): CA 62.759 62.759 64.502 -1.743 RESID 25 (P): CB 29.229 29.229 31.776 -2.547 RESID 26 (S): N 106.249 106.249 112.883 -6.634 RESID 26 (S): HA 4.319 4.319 4.636 -0.317 RESID 26 (S): CA 55.722 55.722 57.866 -2.144 RESID 26 (S): CB 61.171 61.171 63.888 -2.717 RESID 26 (S): H 7.309 7.309 7.594 -0.285 RESID 27 (G): N 107.883 107.883 110.884 -3.001 RESID 27 (G): CA 44.204 44.204 44.882 -0.678 RESID 27 (G): H 8.075 8.075 7.686 0.389 RESID 28 (S): N 123.917 123.917 118.342 5.575 RESID 28 (S): HA 4.903 4.903 4.509 0.394 RESID 28 (S): CA 53.260 53.260 57.858 -4.598 RESID 28 (S): CB 64.609 64.609 64.497 0.112 RESID 28 (S): H 9.021 9.021 7.781 1.240 RESID 29 (W): N 120.079 120.079 121.871 -1.792 RESID 29 (W): HA 4.024 4.024 4.335 -0.311 RESID 29 (W): CA 58.064 58.064 59.322 -1.258 RESID 29 (W): CB 25.222 25.222 28.636 -3.414 RESID 29 (W): H 9.042 9.042 8.639 0.403 RESID 30 (Q): N 123.085 123.085 120.818 2.267 RESID 30 (Q): HA 3.194 3.194 3.981 -0.787 RESID 30 (Q): CA 56.966 56.966 59.383 -2.417 RESID 30 (Q): CB 24.684 24.684 27.596 -2.912 RESID 30 (Q): H 7.587 7.587 7.837 -0.250 RESID 31 (D): N 120.127 120.127 120.640 -0.513 RESID 31 (D): HA 4.150 4.150 4.376 -0.226 RESID 31 (D): CA 54.335 54.335 56.986 -2.651 RESID 31 (D): CB 39.272 39.272 40.833 -1.561 RESID 31 (D): H 7.697 7.697 7.641 0.056 RESID 32 (L): N 122.010 122.010 121.097 0.913 RESID 32 (L): HA 4.205 4.205 4.284 -0.079 RESID 32 (L): CA 55.539 55.539 58.521 -2.982 RESID 32 (L): CB 39.001 39.001 41.460 -2.459 RESID 32 (L): H 8.260 8.260 8.534 -0.274 RESID 33 (K): N 120.333 120.333 119.028 1.305 RESID 33 (K): HA 3.512 3.512 4.020 -0.508 RESID 33 (K): CA 58.485 58.485 59.907 -1.422 RESID 33 (K): CB 29.639 29.639 32.378 -2.739 RESID 33 (K): H 8.506 8.506 8.023 0.483 RESID 34 (D): N 117.666 117.666 117.029 0.637 RESID 34 (D): HA 4.283 4.283 4.452 -0.169 RESID 34 (D): CA 54.882 54.882 56.663 -1.781 RESID 34 (D): CB 37.540 37.540 41.124 -3.584 RESID 34 (D): H 8.353 8.353 7.745 0.608 RESID 35 (H): N 119.654 119.654 117.154 2.500 RESID 35 (H): HA 4.107 4.107 4.721 -0.614 RESID 35 (H): CA 57.324 57.324 57.666 -0.342 RESID 35 (H): CB 30.265 30.265 32.010 -1.745 RESID 35 (H): H 7.943 7.943 8.300 -0.357 RESID 36 (M): N 111.628 111.628 120.442 -8.814 RESID 36 (M): HA 4.572 4.572 4.661 -0.089 RESID 36 (M): CA 52.172 52.172 55.881 -3.709 RESID 36 (M): CB 31.060 31.060 31.763 -0.703 RESID 36 (M): H 7.812 7.812 8.508 -0.696 RESID 37 (R): N 119.419 119.419 116.595 2.824 RESID 37 (R): HA 4.633 4.633 4.487 0.146 RESID 37 (R): CA 55.407 55.407 56.622 -1.215 RESID 37 (R): CB 27.001 27.001 30.339 -3.338 RESID 37 (R): H 7.929 7.929 8.131 -0.202 RESID 38 (E): N 118.450 118.450 121.857 -3.407 RESID 38 (E): HA 3.987 3.987 4.055 -0.068 RESID 38 (E): CA 55.587 55.587 58.578 -2.991 RESID 38 (E): CB 27.457 27.457 29.547 -2.090 RESID 38 (E): H 7.524 7.524 7.927 -0.403 RESID 39 (A): N 118.496 118.496 117.821 0.675 RESID 39 (A): HA 3.979 3.979 4.570 -0.591 RESID 39 (A): CA 50.226 50.226 52.833 -2.607 RESID 39 (A): CB 17.657 17.657 19.350 -1.693 RESID 39 (A): H 7.958 7.958 8.187 -0.229 RESID 40 (G): N 101.970 101.970 106.043 -4.073 RESID 40 (G): CA 41.520 41.520 44.842 -3.322 RESID 40 (G): H 7.172 7.172 7.804 -0.632 RESID 41 (D): N 116.412 116.412 121.079 -4.667 RESID 41 (D): HA 4.451 4.451 4.884 -0.433 RESID 41 (D): CA 53.248 53.248 53.403 -0.155 RESID 41 (D): CB 38.386 38.386 44.166 -5.780 RESID 41 (D): H 7.917 7.917 8.310 -0.393 RESID 42 (V): N 128.043 128.043 120.227 7.816 RESID 42 (V): HA 4.026 4.026 4.012 0.014 RESID 42 (V): CA 58.823 58.823 60.832 -2.009 RESID 42 (V): CB 31.944 31.944 35.030 -3.086 RESID 42 (V): H 8.366 8.366 8.216 0.150 RESID 43 (C): N 122.686 122.686 123.840 -1.154 RESID 43 (C): HA 4.779 4.779 4.741 0.038 RESID 43 (C): CA 54.138 54.138 57.910 -3.772 RESID 43 (C): CB 26.655 26.655 28.486 -1.831 RESID 43 (C): H 8.800 8.800 8.427 0.373 RESID 44 (Y): N 122.582 122.582 120.314 2.268 RESID 44 (Y): HA 4.436 4.436 4.524 -0.088 RESID 44 (Y): CA 55.788 55.788 58.005 -2.217 RESID 44 (Y): CB 39.803 39.803 41.720 -1.917 RESID 44 (Y): H 7.420 7.420 7.560 -0.140 RESID 45 (A): N 127.108 127.108 126.188 0.920 RESID 45 (A): HA 4.941 4.941 4.269 0.672 RESID 45 (A): CA 48.035 48.035 51.848 -3.813 RESID 45 (A): CB 20.239 20.239 21.485 -1.246 RESID 45 (A): H 7.107 7.107 7.324 -0.217 RESID 46 (D): N 117.612 117.612 122.012 -4.400 RESID 46 (D): HA 4.623 4.623 4.673 -0.050 RESID 46 (D): CA 50.519 50.519 54.058 -3.539 RESID 46 (D): CB 41.793 41.793 44.188 -2.395 RESID 46 (D): H 8.463 8.463 8.291 0.172 RESID 47 (V): N 116.535 116.535 117.945 -1.410 RESID 47 (V): HA 4.246 4.246 4.002 0.244 RESID 47 (V): CA 58.057 58.057 60.289 -2.232 RESID 47 (V): CB 32.901 32.901 35.223 -2.322 RESID 47 (V): H 8.096 8.096 8.105 -0.009 RESID 48 (Y): N 124.428 124.428 117.175 7.253 RESID 48 (Y): HA 4.943 4.943 5.061 -0.118 RESID 48 (Y): CA 53.268 53.268 56.985 -3.717 RESID 48 (Y): CB 36.185 36.185 39.639 -3.454 RESID 48 (Y): H 8.673 8.673 7.380 1.293 RESID 49 (R): N 117.750 117.750 119.418 -1.668 RESID 49 (R): HA 4.189 4.189 3.903 0.286 RESID 49 (R): CA 55.114 55.114 58.320 -3.206 RESID 49 (R): CB 26.710 26.710 28.942 -2.232 RESID 49 (R): H 8.520 8.520 8.771 -0.251 RESID 50 (D): N 117.696 117.696 118.153 -0.457 RESID 50 (D): HA 4.580 4.580 4.708 -0.128 RESID 50 (D): CA 50.176 50.176 52.998 -2.822 RESID 50 (D): CB 37.905 37.905 43.462 -5.557 RESID 50 (D): H 7.960 7.960 7.882 0.078 RESID 51 (G): N 108.367 108.367 104.883 3.484 RESID 51 (G): CA 43.563 43.563 46.211 -2.648 RESID 51 (G): H 8.053 8.053 8.361 -0.308 RESID 52 (T): N 109.991 109.991 112.642 -2.651 RESID 52 (T): HA 5.497 5.497 5.203 0.294 RESID 52 (T): CA 57.040 57.040 60.700 -3.660 RESID 52 (T): CB 69.847 69.847 72.799 -2.952 RESID 52 (T): H 7.637 7.637 7.171 0.466 RESID 53 (G): N 105.727 105.727 106.929 -1.202 RESID 53 (G): CA 43.298 43.298 45.334 -2.036 RESID 53 (G): H 8.801 8.801 8.211 0.590 RESID 54 (V): N 117.327 117.327 122.346 -5.019 RESID 54 (V): HA 5.357 5.357 4.823 0.534 RESID 54 (V): CA 56.820 56.820 59.850 -3.030 RESID 54 (V): CB 33.723 33.723 35.279 -1.556 RESID 54 (V): H 8.585 8.585 8.523 0.062 RESID 55 (V): N 120.925 120.925 126.352 -5.427 RESID 55 (V): HA 4.631 4.631 4.787 -0.156 RESID 55 (V): CA 57.980 57.980 60.604 -2.624 RESID 55 (V): CB 32.788 32.788 36.307 -3.519 RESID 55 (V): H 8.475 8.475 9.113 -0.638 RESID 56 (E): N 123.932 123.932 123.075 0.857 RESID 56 (E): HA 4.998 4.998 5.026 -0.028 RESID 56 (E): CA 51.359 51.359 55.382 -4.023 RESID 56 (E): CB 29.074 29.074 32.479 -3.405 RESID 56 (E): H 8.896 8.896 8.949 -0.053 RESID 57 (F): N 120.441 120.441 125.007 -4.566 RESID 57 (F): HA 4.989 4.989 4.527 0.462 RESID 57 (F): CA 55.075 55.075 58.612 -3.537 RESID 57 (F): CB 39.280 39.280 39.712 -0.432 RESID 57 (F): H 8.549 8.549 9.458 -0.909 RESID 58 (V): N 125.263 125.263 120.536 4.727 RESID 58 (V): HA 3.572 3.572 3.867 -0.295 RESID 58 (V): CA 64.393 64.393 65.415 -1.022 RESID 58 (V): CB 29.561 29.561 32.073 -2.512 RESID 58 (V): H 8.123 8.123 8.758 -0.635 RESID 59 (R): N 117.434 117.434 115.413 2.021 RESID 59 (R): HA 4.713 4.713 4.699 0.014 RESID 59 (R): CA 52.041 52.041 54.479 -2.438 RESID 59 (R): CB 29.608 29.608 32.492 -2.884 RESID 59 (R): H 9.504 9.504 7.519 1.985 RESID 60 (K): N 127.390 127.390 121.259 6.131 RESID 60 (K): HA 3.626 3.626 4.130 -0.504 RESID 60 (K): CA 57.425 57.425 59.467 -2.042 RESID 60 (K): CB 29.640 29.640 32.371 -2.731 RESID 60 (K): H 8.955 8.955 8.841 0.114 RESID 61 (E): N 117.610 117.610 119.538 -1.928 RESID 61 (E): HA 3.973 3.973 4.088 -0.115 RESID 61 (E): CA 56.872 56.872 59.722 -2.850 RESID 61 (E): CB 26.091 26.091 28.528 -2.437 RESID 61 (E): H 9.814 9.814 8.872 0.942 RESID 62 (D): N 121.439 121.439 120.045 1.394 RESID 62 (D): HA 4.349 4.349 4.460 -0.111 RESID 62 (D): CA 53.423 53.423 57.261 -3.837 RESID 62 (D): CB 37.270 37.270 40.615 -3.345 RESID 62 (D): H 6.760 6.760 8.461 -1.701 RESID 63 (M): N 120.225 120.225 120.040 0.185 RESID 63 (M): HA 3.070 3.070 3.444 -0.374 RESID 63 (M): CA 56.211 56.211 58.475 -2.264 RESID 63 (M): CB 30.414 30.414 31.959 -1.544 RESID 63 (M): H 6.863 6.863 8.145 -1.282 RESID 64 (T): N 113.874 113.874 115.710 -1.836 RESID 64 (T): HA 3.663 3.663 3.928 -0.265 RESID 64 (T): CA 63.733 63.733 67.076 -3.343 RESID 64 (T): CB 65.692 65.692 68.576 -2.884 RESID 64 (T): H 7.900 7.900 8.328 -0.428 RESID 65 (Y): N 122.573 122.573 122.473 0.100 RESID 65 (Y): HA 4.005 4.005 4.062 -0.057 RESID 65 (Y): CA 58.450 58.450 61.623 -3.173 RESID 65 (Y): CB 35.698 35.698 38.292 -2.594 RESID 65 (Y): H 7.530 7.530 8.381 -0.851 RESID 66 (A): N 120.898 120.898 121.475 -0.577 RESID 66 (A): HA 3.638 3.638 4.100 -0.462 RESID 66 (A): CA 53.022 53.022 55.235 -2.213 RESID 66 (A): CB 16.582 16.582 17.791 -1.209 RESID 66 (A): H 8.144 8.144 7.898 0.246 RESID 67 (V): N 115.474 115.474 115.144 0.330 RESID 67 (V): HA 3.316 3.316 3.809 -0.493 RESID 67 (V): CA 63.649 63.649 64.338 -0.689 RESID 67 (V): CB 29.462 29.462 31.573 -2.111 RESID 67 (V): H 7.602 7.602 7.482 0.120 RESID 68 (R): N 116.635 116.635 117.234 -0.599 RESID 68 (R): HA 4.042 4.042 4.359 -0.317 RESID 68 (R): CA 55.989 55.989 56.376 -0.387 RESID 68 (R): CB 28.452 28.452 30.669 -2.217 RESID 68 (R): H 7.531 7.531 7.608 -0.077 RESID 69 (K): N 115.566 115.566 116.393 -0.827 RESID 69 (K): HA 4.221 4.221 4.373 -0.152 RESID 69 (K): CA 53.569 53.569 56.494 -2.925 RESID 69 (K): CB 30.993 30.993 33.633 -2.639 RESID 69 (K): H 8.664 8.664 8.301 0.363 RESID 70 (L): N 114.943 114.943 120.266 -5.323 RESID 70 (L): HA 4.826 4.826 4.585 0.241 RESID 70 (L): CA 51.486 51.486 54.319 -2.833 RESID 70 (L): CB 39.265 39.265 42.592 -3.327 RESID 70 (L): H 8.164 8.164 7.791 0.373 RESID 71 (D): N 119.864 119.864 118.685 1.179 RESID 71 (D): HA 4.392 4.392 4.681 -0.289 RESID 71 (D): CA 54.184 54.184 53.779 0.405 RESID 71 (D): CB 39.463 39.463 42.926 -3.463 RESID 71 (D): H 6.910 6.910 7.542 -0.632 RESID 72 (N): N 123.602 123.602 119.695 3.907 RESID 72 (N): HA 4.681 4.681 4.523 0.158 RESID 72 (N): CA 51.702 51.702 54.480 -2.778 RESID 72 (N): CB 35.060 35.060 37.652 -2.592 RESID 72 (N): H 9.037 9.037 8.452 0.585 RESID 73 (T): N 105.063 105.063 109.173 -4.110 RESID 73 (T): HA 4.674 4.674 4.546 0.128 RESID 73 (T): CA 57.397 57.397 61.575 -4.178 RESID 73 (T): CB 70.412 70.412 70.448 -0.036 RESID 73 (T): H 7.187 7.187 7.670 -0.483 RESID 74 (K): N 120.141 120.141 120.093 0.048 RESID 74 (K): HA 3.656 3.656 4.850 -1.194 RESID 74 (K): CA 53.833 53.833 57.008 -3.175 RESID 74 (K): CB 29.905 29.905 34.243 -4.338 RESID 74 (K): H 8.384 8.384 8.342 0.042 RESID 75 (F): N 132.829 132.829 120.160 12.669 RESID 75 (F): HA 4.316 4.316 4.086 0.230 RESID 75 (F): CA 53.203 53.203 56.160 -2.957 RESID 75 (F): CB 40.456 40.456 42.914 -2.458 RESID 75 (F): H 9.243 9.243 8.774 0.469 RESID 76 (R): N 128.489 128.489 121.957 6.532 RESID 76 (R): HA 4.798 4.798 4.504 0.294 RESID 76 (R): CA 50.981 50.981 54.306 -3.325 RESID 76 (R): CB 30.374 30.374 32.168 -1.794 RESID 76 (R): H 8.293 8.293 6.740 1.553 RESID 77 (S): N 120.971 120.971 116.711 4.260 RESID 77 (S): HA 4.278 4.278 4.489 -0.211 RESID 77 (S): CA 53.406 53.406 56.106 -2.700 RESID 77 (S): CB 63.802 63.802 64.628 -0.826 RESID 77 (S): H 9.107 9.107 8.169 0.938 RESID 78 (H): N 118.463 118.463 123.616 -5.153 RESID 78 (H): HA 4.375 4.375 4.487 -0.112 RESID 78 (H): CA 55.891 55.891 56.568 -0.677 RESID 78 (H): CB 24.239 24.239 29.695 -5.456 RESID 78 (H): H 9.696 9.696 8.495 1.201 RESID 79 (E): N 116.714 116.714 117.769 -1.055 RESID 79 (E): HA 4.343 4.343 4.221 0.122 RESID 79 (E): CA 52.940 52.940 56.356 -3.416 RESID 79 (E): CB 27.513 27.513 30.494 -2.982 RESID 79 (E): H 7.053 7.053 7.665 -0.612 RESID 80 (G): N 108.106 108.106 107.310 0.796 RESID 80 (G): CA 42.637 42.637 44.887 -2.250 RESID 80 (G): H 7.835 7.835 8.110 -0.275 RESID 81 (E): N 119.017 119.017 117.681 1.336 RESID 81 (E): HA 4.334 4.334 4.692 -0.358 RESID 81 (E): CA 53.727 53.727 54.809 -1.082 RESID 81 (E): CB 29.478 29.478 31.131 -1.653 RESID 81 (E): H 7.067 7.067 7.999 -0.932 RESID 82 (T): N 114.312 114.312 111.560 2.752 RESID 82 (T): HA 5.771 5.771 5.021 0.750 RESID 82 (T): CA 56.694 56.694 60.759 -4.065 RESID 82 (T): CB 69.359 69.359 70.563 -1.204 RESID 82 (T): H 8.499 8.499 8.321 0.178 RESID 83 (A): N 123.125 123.125 127.816 -4.691 RESID 83 (A): HA 4.441 4.441 4.832 -0.391 RESID 83 (A): CA 49.097 49.097 50.173 -1.076 RESID 83 (A): CB 21.499 21.499 21.809 -0.310 RESID 83 (A): H 8.674 8.674 8.349 0.325 RESID 84 (Y): N 120.587 120.587 115.846 4.741 RESID 84 (Y): HA 4.973 4.973 5.686 -0.713 RESID 84 (Y): CA 55.900 55.900 55.677 0.223 RESID 84 (Y): CB 36.152 36.152 40.537 -4.385 RESID 84 (Y): H 8.708 8.708 8.131 0.577 RESID 85 (I): N 116.081 116.081 113.708 2.373 RESID 85 (I): HA 4.852 4.852 5.242 -0.390 RESID 85 (I): CA 56.929 56.929 58.377 -1.448 RESID 85 (I): CB 38.375 38.375 42.429 -4.054 RESID 85 (I): H 8.182 8.182 8.418 -0.236 RESID 86 (R): N 117.289 117.289 118.166 -0.877 RESID 86 (R): HA 5.237 5.237 5.220 0.017 RESID 86 (R): CA 49.147 49.147 53.861 -4.714 RESID 86 (R): CB 27.473 27.473 34.557 -7.084 RESID 86 (R): H 8.250 8.250 8.051 0.199 RESID 87 (V): N 121.679 121.679 120.996 0.683 RESID 87 (V): HA 4.633 4.633 5.028 -0.395 RESID 87 (V): CA 58.639 58.639 60.658 -2.019 RESID 87 (V): CB 32.629 32.629 34.785 -2.156 RESID 87 (V): H 8.983 8.983 9.118 -0.135 RESID 88 (K): N 123.579 123.579 126.060 -2.481 RESID 88 (K): HA 4.753 4.753 4.779 -0.026 RESID 88 (K): CA 51.898 51.898 53.935 -2.037 RESID 88 (K): CB 34.143 34.143 35.372 -1.229 RESID 88 (K): H 8.679 8.679 8.955 -0.276 RESID 89 (V): N 119.787 119.787 123.898 -4.111 RESID 89 (V): HA 4.125 4.125 3.941 0.184 RESID 89 (V): CA 61.040 61.040 63.077 -2.037 RESID 89 (V): CB 30.341 30.341 31.849 -1.508 RESID 89 (V): H 8.454 8.454 8.524 -0.070 N HA C CA CB H RESID 3 (P): ----- 0.296 ----- -4.462 -4.652 ----- RESID 4 (R): 1.349 -0.254 ----- -2.892 -3.248 0.041 RESID 5 (G): -4.778 ----- ----- -2.353 ----- -0.536 RESID 6 (R): 2.289 -0.397 ----- -1.648 -2.850 0.470 RESID 7 (Y): 0.300 0.136 ----- -3.666 -2.251 -0.297 RESID 8 (G): 2.376 ----- ----- -2.220 ----- 0.002 RESID 9 (P): ----- -0.146 ----- -2.951 -2.580 ----- RESID 10 (P): ----- 0.018 ----- -2.837 -1.469 ----- RESID 11 (S): -2.657 -0.350 ----- -1.873 -3.285 0.196 RESID 12 (R): 1.295 -0.292 ----- -1.922 -2.948 -0.062 RESID 13 (R): -1.993 ----- ----- ----- -2.328 -0.755 RESID 14 (S): 5.635 -0.004 ----- -3.084 -1.124 0.849 RESID 15 (E): -6.169 0.026 ----- -3.789 -0.443 -0.310 RESID 16 (N): 5.217 0.065 ----- -2.706 -6.358 -0.038 RESID 17 (R): 2.682 0.171 ----- -2.384 -2.211 0.106 RESID 18 (V): -3.696 -0.174 ----- -4.037 -3.668 0.367 RESID 19 (V): -0.449 0.076 ----- -2.510 -3.559 0.249 RESID 20 (V): 0.487 0.361 ----- -4.171 -1.546 -0.373 RESID 21 (S): 0.523 -0.004 ----- -2.372 -3.073 0.309 RESID 22 (G): -0.914 ----- ----- -2.686 ----- -0.556 RESID 23 (L): -2.084 -0.728 ----- -2.876 -3.413 1.121 RESID 24 (P): ----- ----- ----- ----- -3.088 ----- RESID 25 (P): ----- -0.262 ----- -1.743 -2.547 ----- RESID 26 (S): -6.634 -0.317 ----- -2.144 -2.717 -0.285 RESID 27 (G): -3.001 ----- ----- -0.678 ----- 0.389 RESID 28 (S): 5.575 0.394 ----- -4.598 0.112 1.240 RESID 29 (W): -1.792 -0.311 ----- -1.258 -3.414 0.403 RESID 30 (Q): 2.267 -0.787 ----- -2.417 -2.912 -0.250 RESID 31 (D): -0.513 -0.226 ----- -2.651 -1.561 0.056 RESID 32 (L): 0.913 -0.079 ----- -2.982 -2.459 -0.274 RESID 33 (K): 1.305 -0.508 ----- -1.422 -2.739 0.483 RESID 34 (D): 0.637 -0.169 ----- -1.781 -3.584 0.608 RESID 35 (H): 2.500 -0.614 ----- -0.342 -1.745 -0.357 RESID 36 (M): -8.814 -0.089 ----- -3.709 -0.703 -0.696 RESID 37 (R): 2.824 0.146 ----- -1.215 -3.338 -0.202 RESID 38 (E): -3.407 -0.068 ----- -2.991 -2.090 -0.403 RESID 39 (A): 0.675 -0.591 ----- -2.607 -1.693 -0.229 RESID 40 (G): -4.073 ----- ----- -3.322 ----- -0.632 RESID 41 (D): -4.667 -0.433 ----- -0.155 -5.780 -0.393 RESID 42 (V): 7.816 0.014 ----- -2.009 -3.086 0.150 RESID 43 (C): -1.154 0.038 ----- -3.772 -1.831 0.373 RESID 44 (Y): 2.268 -0.088 ----- -2.217 -1.917 -0.140 RESID 45 (A): 0.920 0.672 ----- -3.813 -1.246 -0.217 RESID 46 (D): -4.400 -0.050 ----- -3.539 -2.395 0.172 RESID 47 (V): -1.410 0.244 ----- -2.232 -2.322 -0.009 RESID 48 (Y): 7.253 -0.118 ----- -3.717 -3.454 1.293 RESID 49 (R): -1.668 0.286 ----- -3.206 -2.232 -0.251 RESID 50 (D): -0.457 -0.128 ----- -2.822 -5.557 0.078 RESID 51 (G): 3.484 ----- ----- -2.648 ----- -0.308 RESID 52 (T): -2.651 0.294 ----- -3.660 -2.952 0.466 RESID 53 (G): -1.202 ----- ----- -2.036 ----- 0.590 RESID 54 (V): -5.019 0.534 ----- -3.030 -1.556 0.062 RESID 55 (V): -5.427 -0.156 ----- -2.624 -3.519 -0.638 RESID 56 (E): 0.857 -0.028 ----- -4.023 -3.405 -0.053 RESID 57 (F): -4.566 0.462 ----- -3.537 -0.432 -0.909 RESID 58 (V): 4.727 -0.295 ----- -1.022 -2.512 -0.635 RESID 59 (R): 2.021 0.014 ----- -2.438 -2.884 1.985 RESID 60 (K): 6.131 -0.504 ----- -2.042 -2.731 0.114 RESID 61 (E): -1.928 -0.115 ----- -2.850 -2.437 0.942 RESID 62 (D): 1.394 -0.111 ----- -3.837 -3.345 -1.701 RESID 63 (M): 0.185 -0.374 ----- -2.264 -1.544 -1.282 RESID 64 (T): -1.836 -0.265 ----- -3.343 -2.884 -0.428 RESID 65 (Y): 0.100 -0.057 ----- -3.173 -2.594 -0.851 RESID 66 (A): -0.577 -0.462 ----- -2.213 -1.209 0.246 RESID 67 (V): 0.330 -0.493 ----- -0.689 -2.111 0.120 RESID 68 (R): -0.599 -0.317 ----- -0.387 -2.217 -0.077 RESID 69 (K): -0.827 -0.152 ----- -2.925 -2.639 0.363 RESID 70 (L): -5.323 0.241 ----- -2.833 -3.327 0.373 RESID 71 (D): 1.179 -0.289 ----- 0.405 -3.463 -0.632 RESID 72 (N): 3.907 0.158 ----- -2.778 -2.592 0.585 RESID 73 (T): -4.110 0.128 ----- -4.178 -0.036 -0.483 RESID 74 (K): 0.048 -1.194 ----- -3.175 -4.338 0.042 RESID 75 (F): 12.669 0.230 ----- -2.957 -2.458 0.469 RESID 76 (R): 6.532 0.294 ----- -3.325 -1.794 1.553 RESID 77 (S): 4.260 -0.211 ----- -2.700 -0.826 0.938 RESID 78 (H): -5.153 -0.112 ----- -0.677 -5.456 1.201 RESID 79 (E): -1.055 0.122 ----- -3.416 -2.982 -0.612 RESID 80 (G): 0.796 ----- ----- -2.250 ----- -0.275 RESID 81 (E): 1.336 -0.358 ----- -1.082 -1.653 -0.932 RESID 82 (T): 2.752 0.750 ----- -4.065 -1.204 0.178 RESID 83 (A): -4.691 -0.391 ----- -1.076 -0.310 0.325 RESID 84 (Y): 4.741 -0.713 ----- 0.223 -4.385 0.577 RESID 85 (I): 2.373 -0.390 ----- -1.448 -4.054 -0.236 RESID 86 (R): -0.877 0.017 ----- -4.714 -7.084 0.199 RESID 87 (V): 0.683 -0.395 ----- -2.019 -2.156 -0.135 RESID 88 (K): -2.481 -0.026 ----- -2.037 -1.229 -0.276 RESID 89 (V): -4.111 0.184 ----- -2.037 -1.508 -0.070 DATA CS_STAT_INFO N RMS: 3.699 ppm Count: 82 Average Difference: -0.005 +/- 3.722 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 78 Average Difference: 0.110 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.776 ppm Count: 86 Average Difference: 2.547 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 2.964 ppm Count: 80 Average Difference: 2.641 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 82 Average Difference: -0.030 +/- 0.618 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 5.202 -0.669 RESID 2 (A): CA 47.885 47.885 50.375 -2.490 RESID 2 (A): CB 15.622 15.622 20.906 -5.284 RESID 3 (P): HA 4.826 4.826 4.645 0.181 RESID 3 (P): CA 58.309 58.309 62.229 -3.920 RESID 3 (P): CB 27.792 27.792 32.857 -5.065 RESID 4 (R): N 121.678 121.678 120.383 1.295 RESID 4 (R): HA 4.221 4.221 4.649 -0.428 RESID 4 (R): CA 53.575 53.575 55.628 -2.053 RESID 4 (R): CB 28.467 28.467 33.038 -4.571 RESID 4 (R): H 8.483 8.483 8.412 0.071 RESID 5 (G): N 109.928 109.928 108.703 1.225 RESID 5 (G): CA 42.668 42.668 45.349 -2.680 RESID 5 (G): H 8.344 8.344 8.468 -0.124 RESID 6 (R): N 120.896 120.896 123.432 -2.536 RESID 6 (R): HA 4.142 4.142 4.604 -0.462 RESID 6 (R): CA 53.519 53.519 56.524 -3.005 RESID 6 (R): CB 28.218 28.218 30.544 -2.326 RESID 6 (R): H 8.144 8.144 7.831 0.313 RESID 7 (Y): N 121.118 121.118 122.719 -1.601 RESID 7 (Y): HA 4.560 4.560 4.345 0.215 RESID 7 (Y): CA 54.805 54.805 57.699 -2.894 RESID 7 (Y): CB 36.504 36.504 39.431 -2.927 RESID 7 (Y): H 8.218 8.218 8.168 0.050 RESID 8 (G): N 110.613 110.613 115.678 -5.065 RESID 8 (G): CA 41.905 41.905 43.917 -2.012 RESID 8 (G): H 8.021 8.021 8.160 -0.139 RESID 9 (P): HA 4.567 4.567 4.628 -0.061 RESID 9 (P): CA 58.800 58.800 61.778 -2.978 RESID 9 (P): CB 28.361 28.361 31.214 -2.853 RESID 10 (P): HA 4.364 4.364 4.480 -0.116 RESID 10 (P): CA 60.414 60.414 62.823 -2.409 RESID 10 (P): CB 29.467 29.467 30.350 -0.883 RESID 11 (S): N 116.042 116.042 118.139 -2.097 RESID 11 (S): HA 4.394 4.394 4.692 -0.298 RESID 11 (S): CA 55.641 55.641 57.869 -2.228 RESID 11 (S): CB 61.349 61.349 64.520 -3.171 RESID 11 (S): H 8.263 8.263 8.122 0.141 RESID 12 (R): N 123.432 123.432 121.910 1.522 RESID 12 (R): HA 4.289 4.289 4.822 -0.533 RESID 12 (R): CA 53.311 53.311 54.924 -1.613 RESID 12 (R): CB 28.726 28.726 31.987 -3.261 RESID 12 (R): H 8.317 8.317 8.365 -0.048 RESID 13 (R): N 119.550 119.550 120.009 -0.459 RESID 13 (R): CB 28.583 28.583 31.147 -2.564 RESID 13 (R): H 7.967 7.967 8.652 -0.685 RESID 14 (S): N 117.366 117.366 113.739 3.627 RESID 14 (S): HA 4.588 4.588 4.662 -0.074 RESID 14 (S): CA 54.505 54.505 57.473 -2.968 RESID 14 (S): CB 63.906 63.906 65.423 -1.517 RESID 14 (S): H 8.660 8.660 7.835 0.825 RESID 15 (E): N 116.212 116.212 121.062 -4.850 RESID 15 (E): HA 4.312 4.312 4.255 0.057 RESID 15 (E): CA 52.947 52.947 56.787 -3.840 RESID 15 (E): CB 27.107 27.107 28.160 -1.053 RESID 15 (E): H 8.472 8.472 8.906 -0.434 RESID 16 (N): N 120.295 120.295 115.897 4.398 RESID 16 (N): HA 4.997 4.997 4.969 0.028 RESID 16 (N): CA 49.931 49.931 52.483 -2.552 RESID 16 (N): CB 34.311 34.311 40.657 -6.346 RESID 16 (N): H 8.326 8.326 8.111 0.214 RESID 17 (R): N 123.774 123.774 122.142 1.632 RESID 17 (R): HA 5.269 5.269 4.840 0.429 RESID 17 (R): CA 52.840 52.840 55.195 -2.355 RESID 17 (R): CB 31.422 31.422 32.251 -0.829 RESID 17 (R): H 7.726 7.726 7.643 0.083 RESID 18 (V): N 117.634 117.634 120.823 -3.189 RESID 18 (V): HA 5.042 5.042 5.162 -0.120 RESID 18 (V): CA 56.090 56.090 59.148 -3.058 RESID 18 (V): CB 31.746 31.746 34.729 -2.983 RESID 18 (V): H 9.197 9.197 7.963 1.234 RESID 19 (V): N 119.956 119.956 119.104 0.852 RESID 19 (V): HA 4.925 4.925 4.899 0.026 RESID 19 (V): CA 57.771 57.771 60.191 -2.420 RESID 19 (V): CB 31.575 31.575 35.749 -4.175 RESID 19 (V): H 9.111 9.111 8.429 0.682 RESID 20 (V): N 125.976 125.976 122.016 3.960 RESID 20 (V): HA 5.369 5.369 4.827 0.542 RESID 20 (V): CA 56.514 56.514 60.499 -3.985 RESID 20 (V): CB 32.047 32.047 35.219 -3.172 RESID 20 (V): H 8.678 8.678 9.042 -0.364 RESID 21 (S): N 117.905 117.905 118.598 -0.693 RESID 21 (S): HA 5.075 5.075 4.796 0.279 RESID 21 (S): CA 54.228 54.228 57.413 -3.184 RESID 21 (S): CB 63.312 63.312 65.997 -2.685 RESID 21 (S): H 8.917 8.917 8.928 -0.011 RESID 22 (G): N 108.144 108.144 112.734 -4.590 RESID 22 (G): CA 42.465 42.465 45.204 -2.739 RESID 22 (G): H 8.079 8.079 8.745 -0.666 RESID 23 (L): N 119.379 119.379 119.779 -0.400 RESID 23 (L): HA 3.423 3.423 4.045 -0.622 RESID 23 (L): CA 50.873 50.873 53.405 -2.532 RESID 23 (L): CB 38.078 38.078 40.139 -2.061 RESID 23 (L): H 8.485 8.485 7.653 0.832 RESID 24 (P): CB 27.899 27.899 30.944 -3.045 RESID 25 (P): HA 4.258 4.258 4.575 -0.317 RESID 25 (P): CA 62.759 62.759 64.253 -1.494 RESID 25 (P): CB 29.229 29.229 32.034 -2.805 RESID 26 (S): N 106.249 106.249 115.309 -9.060 RESID 26 (S): HA 4.319 4.319 4.675 -0.356 RESID 26 (S): CA 55.722 55.722 57.579 -1.857 RESID 26 (S): CB 61.171 61.171 63.626 -2.455 RESID 26 (S): H 7.309 7.309 7.774 -0.465 RESID 27 (G): N 107.883 107.883 109.396 -1.513 RESID 27 (G): CA 44.204 44.204 44.264 -0.060 RESID 27 (G): H 8.075 8.075 7.501 0.574 RESID 28 (S): N 123.917 123.917 114.900 9.017 RESID 28 (S): HA 4.903 4.903 4.684 0.219 RESID 28 (S): CA 53.260 53.260 57.130 -3.870 RESID 28 (S): CB 64.609 64.609 66.442 -1.833 RESID 28 (S): H 9.021 9.021 8.287 0.734 RESID 29 (W): N 120.079 120.079 122.362 -2.283 RESID 29 (W): HA 4.024 4.024 4.323 -0.299 RESID 29 (W): CA 58.064 58.064 60.408 -2.345 RESID 29 (W): CB 25.222 25.222 28.909 -3.687 RESID 29 (W): H 9.042 9.042 8.690 0.352 RESID 30 (Q): N 123.085 123.085 120.293 2.792 RESID 30 (Q): HA 3.194 3.194 4.128 -0.934 RESID 30 (Q): CA 56.966 56.966 59.428 -2.462 RESID 30 (Q): CB 24.684 24.684 27.827 -3.143 RESID 30 (Q): H 7.587 7.587 7.880 -0.293 RESID 31 (D): N 120.127 120.127 120.508 -0.381 RESID 31 (D): HA 4.150 4.150 4.500 -0.350 RESID 31 (D): CA 54.335 54.335 56.866 -2.531 RESID 31 (D): CB 39.272 39.272 40.288 -1.016 RESID 31 (D): H 7.697 7.697 7.757 -0.060 RESID 32 (L): N 122.010 122.010 122.145 -0.135 RESID 32 (L): HA 4.205 4.205 4.278 -0.073 RESID 32 (L): CA 55.539 55.539 58.793 -3.254 RESID 32 (L): CB 39.001 39.001 41.704 -2.703 RESID 32 (L): H 8.260 8.260 8.837 -0.577 RESID 33 (K): N 120.333 120.333 119.033 1.300 RESID 33 (K): HA 3.512 3.512 4.117 -0.605 RESID 33 (K): CA 58.485 58.485 60.106 -1.621 RESID 33 (K): CB 29.639 29.639 32.446 -2.807 RESID 33 (K): H 8.506 8.506 8.350 0.156 RESID 34 (D): N 117.666 117.666 118.600 -0.934 RESID 34 (D): HA 4.283 4.283 4.471 -0.188 RESID 34 (D): CA 54.882 54.882 57.259 -2.377 RESID 34 (D): CB 37.540 37.540 41.045 -3.505 RESID 34 (D): H 8.353 8.353 8.293 0.060 RESID 35 (H): N 119.654 119.654 118.422 1.232 RESID 35 (H): HA 4.107 4.107 4.671 -0.564 RESID 35 (H): CA 57.324 57.324 58.871 -1.547 RESID 35 (H): CB 30.265 30.265 31.009 -0.745 RESID 35 (H): H 7.943 7.943 7.899 0.044 RESID 36 (M): N 111.628 111.628 120.764 -9.136 RESID 36 (M): HA 4.572 4.572 4.347 0.225 RESID 36 (M): CA 52.172 52.172 58.274 -6.102 RESID 36 (M): CB 31.060 31.060 32.812 -1.752 RESID 36 (M): H 7.812 7.812 8.824 -1.012 RESID 37 (R): N 119.419 119.419 118.747 0.672 RESID 37 (R): HA 4.633 4.633 4.038 0.595 RESID 37 (R): CA 55.407 55.407 59.184 -3.777 RESID 37 (R): CB 27.001 27.001 28.980 -1.979 RESID 37 (R): H 7.929 7.929 7.851 0.078 RESID 38 (E): N 118.450 118.450 118.957 -0.507 RESID 38 (E): HA 3.987 3.987 4.236 -0.249 RESID 38 (E): CA 55.587 55.587 57.560 -1.973 RESID 38 (E): CB 27.457 27.457 29.395 -1.938 RESID 38 (E): H 7.524 7.524 7.662 -0.138 RESID 39 (A): N 118.496 118.496 118.309 0.187 RESID 39 (A): HA 3.979 3.979 4.740 -0.761 RESID 39 (A): CA 50.226 50.226 52.324 -2.098 RESID 39 (A): CB 17.657 17.657 20.226 -2.568 RESID 39 (A): H 7.958 7.958 7.638 0.320 RESID 40 (G): N 101.970 101.970 106.560 -4.590 RESID 40 (G): CA 41.520 41.520 45.663 -4.143 RESID 40 (G): H 7.172 7.172 8.151 -0.979 RESID 41 (D): N 116.412 116.412 118.602 -2.190 RESID 41 (D): HA 4.451 4.451 4.731 -0.280 RESID 41 (D): CA 53.248 53.248 52.981 0.267 RESID 41 (D): CB 38.386 38.386 43.119 -4.733 RESID 41 (D): H 7.917 7.917 7.485 0.432 RESID 42 (V): N 128.043 128.043 120.353 7.690 RESID 42 (V): HA 4.026 4.026 4.030 -0.004 RESID 42 (V): CA 58.823 58.823 59.837 -1.014 RESID 42 (V): CB 31.944 31.944 34.034 -2.090 RESID 42 (V): H 8.366 8.366 8.116 0.250 RESID 43 (C): N 122.686 122.686 126.802 -4.116 RESID 43 (C): HA 4.779 4.779 4.502 0.277 RESID 43 (C): CA 54.138 54.138 59.418 -5.280 RESID 43 (C): CB 26.655 26.655 28.940 -2.285 RESID 43 (C): H 8.800 8.800 8.390 0.410 RESID 44 (Y): N 122.582 122.582 119.070 3.512 RESID 44 (Y): HA 4.436 4.436 4.663 -0.227 RESID 44 (Y): CA 55.788 55.788 57.239 -1.451 RESID 44 (Y): CB 39.803 39.803 41.703 -1.900 RESID 44 (Y): H 7.420 7.420 8.100 -0.680 RESID 45 (A): N 127.108 127.108 128.385 -1.277 RESID 45 (A): HA 4.941 4.941 4.667 0.274 RESID 45 (A): CA 48.035 48.035 50.998 -2.963 RESID 45 (A): CB 20.239 20.239 22.405 -2.166 RESID 45 (A): H 7.107 7.107 7.690 -0.583 RESID 46 (D): N 117.612 117.612 120.802 -3.190 RESID 46 (D): HA 4.623 4.623 4.774 -0.151 RESID 46 (D): CA 50.519 50.519 54.474 -3.955 RESID 46 (D): CB 41.793 41.793 43.327 -1.534 RESID 46 (D): H 8.463 8.463 8.476 -0.013 RESID 47 (V): N 116.535 116.535 119.214 -2.679 RESID 47 (V): HA 4.246 4.246 4.188 0.058 RESID 47 (V): CA 58.057 58.057 60.555 -2.498 RESID 47 (V): CB 32.901 32.901 33.821 -0.920 RESID 47 (V): H 8.096 8.096 8.148 -0.052 RESID 48 (Y): N 124.428 124.428 117.448 6.980 RESID 48 (Y): HA 4.943 4.943 4.896 0.047 RESID 48 (Y): CA 53.268 53.268 56.498 -3.230 RESID 48 (Y): CB 36.185 36.185 39.686 -3.501 RESID 48 (Y): H 8.673 8.673 7.539 1.134 RESID 49 (R): N 117.750 117.750 118.615 -0.865 RESID 49 (R): HA 4.189 4.189 3.915 0.274 RESID 49 (R): CA 55.114 55.114 58.666 -3.552 RESID 49 (R): CB 26.710 26.710 29.580 -2.870 RESID 49 (R): H 8.520 8.520 8.722 -0.202 RESID 50 (D): N 117.696 117.696 119.231 -1.535 RESID 50 (D): HA 4.580 4.580 4.759 -0.179 RESID 50 (D): CA 50.176 50.176 53.672 -3.496 RESID 50 (D): CB 37.905 37.905 43.639 -5.734 RESID 50 (D): H 7.960 7.960 7.974 -0.014 RESID 51 (G): N 108.367 108.367 107.168 1.199 RESID 51 (G): CA 43.563 43.563 45.495 -1.932 RESID 51 (G): H 8.053 8.053 8.765 -0.712 RESID 52 (T): N 109.991 109.991 113.432 -3.441 RESID 52 (T): HA 5.497 5.497 4.996 0.501 RESID 52 (T): CA 57.040 57.040 60.636 -3.596 RESID 52 (T): CB 69.847 69.847 72.066 -2.219 RESID 52 (T): H 7.637 7.637 6.997 0.640 RESID 53 (G): N 105.727 105.727 106.742 -1.015 RESID 53 (G): CA 43.298 43.298 44.667 -1.369 RESID 53 (G): H 8.801 8.801 8.468 0.333 RESID 54 (V): N 117.327 117.327 119.617 -2.290 RESID 54 (V): HA 5.357 5.357 5.134 0.223 RESID 54 (V): CA 56.820 56.820 59.601 -2.781 RESID 54 (V): CB 33.723 33.723 35.901 -2.178 RESID 54 (V): H 8.585 8.585 8.952 -0.367 RESID 55 (V): N 120.925 120.925 124.672 -3.747 RESID 55 (V): HA 4.631 4.631 4.900 -0.269 RESID 55 (V): CA 57.980 57.980 60.455 -2.475 RESID 55 (V): CB 32.788 32.788 36.758 -3.970 RESID 55 (V): H 8.475 8.475 9.184 -0.709 RESID 56 (E): N 123.932 123.932 121.882 2.050 RESID 56 (E): HA 4.998 4.998 4.730 0.268 RESID 56 (E): CA 51.359 51.359 55.013 -3.654 RESID 56 (E): CB 29.074 29.074 32.621 -3.547 RESID 56 (E): H 8.896 8.896 8.677 0.219 RESID 57 (F): N 120.441 120.441 125.780 -5.339 RESID 57 (F): HA 4.989 4.989 4.516 0.473 RESID 57 (F): CA 55.075 55.075 58.925 -3.850 RESID 57 (F): CB 39.280 39.280 40.626 -1.346 RESID 57 (F): H 8.549 8.549 9.043 -0.494 RESID 58 (V): N 125.263 125.263 117.345 7.918 RESID 58 (V): HA 3.572 3.572 3.961 -0.389 RESID 58 (V): CA 64.393 64.393 64.095 0.298 RESID 58 (V): CB 29.561 29.561 31.929 -2.368 RESID 58 (V): H 8.123 8.123 7.973 0.150 RESID 59 (R): N 117.434 117.434 115.438 1.996 RESID 59 (R): HA 4.713 4.713 4.646 0.067 RESID 59 (R): CA 52.041 52.041 54.681 -2.640 RESID 59 (R): CB 29.608 29.608 32.001 -2.393 RESID 59 (R): H 9.504 9.504 7.408 2.096 RESID 60 (K): N 127.390 127.390 121.431 5.959 RESID 60 (K): HA 3.626 3.626 4.045 -0.419 RESID 60 (K): CA 57.425 57.425 59.669 -2.244 RESID 60 (K): CB 29.640 29.640 32.381 -2.741 RESID 60 (K): H 8.955 8.955 8.893 0.061 RESID 61 (E): N 117.610 117.610 119.160 -1.550 RESID 61 (E): HA 3.973 3.973 4.125 -0.152 RESID 61 (E): CA 56.872 56.872 59.555 -2.683 RESID 61 (E): CB 26.091 26.091 28.422 -2.330 RESID 61 (E): H 9.814 9.814 8.869 0.945 RESID 62 (D): N 121.439 121.439 119.636 1.803 RESID 62 (D): HA 4.349 4.349 4.591 -0.242 RESID 62 (D): CA 53.423 53.423 57.066 -3.643 RESID 62 (D): CB 37.270 37.270 40.623 -3.353 RESID 62 (D): H 6.760 6.760 8.500 -1.740 RESID 63 (M): N 120.225 120.225 120.947 -0.722 RESID 63 (M): HA 3.070 3.070 3.688 -0.618 RESID 63 (M): CA 56.211 56.211 59.711 -3.500 RESID 63 (M): CB 30.414 30.414 32.741 -2.327 RESID 63 (M): H 6.863 6.863 8.361 -1.498 RESID 64 (T): N 113.874 113.874 115.926 -2.052 RESID 64 (T): HA 3.663 3.663 3.823 -0.160 RESID 64 (T): CA 63.733 63.733 66.779 -3.046 RESID 64 (T): CB 65.692 65.692 68.709 -3.017 RESID 64 (T): H 7.900 7.900 8.374 -0.474 RESID 65 (Y): N 122.573 122.573 121.332 1.241 RESID 65 (Y): HA 4.005 4.005 4.083 -0.078 RESID 65 (Y): CA 58.450 58.450 61.224 -2.774 RESID 65 (Y): CB 35.698 35.698 38.369 -2.671 RESID 65 (Y): H 7.530 7.530 8.143 -0.613 RESID 66 (A): N 120.898 120.898 121.285 -0.387 RESID 66 (A): HA 3.638 3.638 4.021 -0.383 RESID 66 (A): CA 53.022 53.022 55.266 -2.244 RESID 66 (A): CB 16.582 16.582 17.545 -0.963 RESID 66 (A): H 8.144 8.144 7.816 0.328 RESID 67 (V): N 115.474 115.474 116.122 -0.648 RESID 67 (V): HA 3.316 3.316 3.693 -0.377 RESID 67 (V): CA 63.649 63.649 65.284 -1.635 RESID 67 (V): CB 29.462 29.462 31.537 -2.075 RESID 67 (V): H 7.602 7.602 7.443 0.159 RESID 68 (R): N 116.635 116.635 117.137 -0.502 RESID 68 (R): HA 4.042 4.042 4.160 -0.118 RESID 68 (R): CA 55.989 55.989 58.191 -2.201 RESID 68 (R): CB 28.452 28.452 30.390 -1.938 RESID 68 (R): H 7.531 7.531 7.177 0.354 RESID 69 (K): N 115.566 115.566 116.273 -0.707 RESID 69 (K): HA 4.221 4.221 4.288 -0.067 RESID 69 (K): CA 53.569 53.569 56.719 -3.150 RESID 69 (K): CB 30.993 30.993 33.839 -2.846 RESID 69 (K): H 8.664 8.664 7.940 0.724 RESID 70 (L): N 114.943 114.943 119.880 -4.937 RESID 70 (L): HA 4.826 4.826 4.636 0.190 RESID 70 (L): CA 51.486 51.486 53.707 -2.221 RESID 70 (L): CB 39.265 39.265 42.275 -3.010 RESID 70 (L): H 8.164 8.164 7.801 0.363 RESID 71 (D): N 119.864 119.864 119.688 0.176 RESID 71 (D): HA 4.392 4.392 4.701 -0.309 RESID 71 (D): CA 54.184 54.184 53.222 0.962 RESID 71 (D): CB 39.463 39.463 42.716 -3.253 RESID 71 (D): H 6.910 6.910 7.656 -0.746 RESID 72 (N): N 123.602 123.602 116.533 7.069 RESID 72 (N): HA 4.681 4.681 4.630 0.051 RESID 72 (N): CA 51.702 51.702 54.211 -2.509 RESID 72 (N): CB 35.060 35.060 36.242 -1.182 RESID 72 (N): H 9.037 9.037 8.648 0.389 RESID 73 (T): N 105.063 105.063 107.912 -2.849 RESID 73 (T): HA 4.674 4.674 4.644 0.030 RESID 73 (T): CA 57.397 57.397 60.959 -3.562 RESID 73 (T): CB 70.412 70.412 71.054 -0.642 RESID 73 (T): H 7.187 7.187 7.640 -0.453 RESID 74 (K): N 120.141 120.141 121.172 -1.031 RESID 74 (K): HA 3.656 3.656 4.688 -1.032 RESID 74 (K): CA 53.833 53.833 57.590 -3.757 RESID 74 (K): CB 29.905 29.905 33.737 -3.832 RESID 74 (K): H 8.384 8.384 8.525 -0.141 RESID 75 (F): N 132.829 132.829 120.469 12.360 RESID 75 (F): HA 4.316 4.316 4.547 -0.231 RESID 75 (F): CA 53.203 53.203 56.690 -3.487 RESID 75 (F): CB 40.456 40.456 42.209 -1.752 RESID 75 (F): H 9.243 9.243 8.379 0.864 RESID 76 (R): N 128.489 128.489 127.278 1.211 RESID 76 (R): HA 4.798 4.798 3.971 0.827 RESID 76 (R): CA 50.981 50.981 56.256 -5.275 RESID 76 (R): CB 30.374 30.374 30.297 0.077 RESID 76 (R): H 8.293 8.293 7.099 1.194 RESID 77 (S): N 120.971 120.971 115.966 5.005 RESID 77 (S): HA 4.278 4.278 4.535 -0.257 RESID 77 (S): CA 53.406 53.406 56.354 -2.948 RESID 77 (S): CB 63.802 63.802 65.070 -1.268 RESID 77 (S): H 9.107 9.107 7.892 1.215 RESID 78 (H): N 118.463 118.463 119.004 -0.541 RESID 78 (H): HA 4.375 4.375 4.669 -0.294 RESID 78 (H): CA 55.891 55.891 56.962 -1.071 RESID 78 (H): CB 24.239 24.239 30.875 -6.636 RESID 78 (H): H 9.696 9.696 8.298 1.398 RESID 79 (E): N 116.714 116.714 120.084 -3.370 RESID 79 (E): HA 4.343 4.343 4.498 -0.155 RESID 79 (E): CA 52.940 52.940 54.944 -2.004 RESID 79 (E): CB 27.513 27.513 29.535 -2.022 RESID 79 (E): H 7.053 7.053 7.572 -0.518 RESID 80 (G): N 108.106 108.106 106.996 1.110 RESID 80 (G): CA 42.637 42.637 46.017 -3.380 RESID 80 (G): H 7.835 7.835 8.133 -0.298 RESID 81 (E): N 119.017 119.017 116.526 2.491 RESID 81 (E): HA 4.334 4.334 4.612 -0.278 RESID 81 (E): CA 53.727 53.727 54.800 -1.073 RESID 81 (E): CB 29.478 29.478 31.863 -2.385 RESID 81 (E): H 7.067 7.067 8.070 -1.003 RESID 82 (T): N 114.312 114.312 111.412 2.900 RESID 82 (T): HA 5.771 5.771 4.769 1.002 RESID 82 (T): CA 56.694 56.694 60.250 -3.556 RESID 82 (T): CB 69.359 69.359 71.722 -2.363 RESID 82 (T): H 8.499 8.499 7.986 0.513 RESID 83 (A): N 123.125 123.125 126.855 -3.730 RESID 83 (A): HA 4.441 4.441 4.644 -0.203 RESID 83 (A): CA 49.097 49.097 51.013 -1.916 RESID 83 (A): CB 21.499 21.499 20.728 0.771 RESID 83 (A): H 8.674 8.674 8.931 -0.257 RESID 84 (Y): N 120.587 120.587 116.979 3.608 RESID 84 (Y): HA 4.973 4.973 5.591 -0.618 RESID 84 (Y): CA 55.900 55.900 56.407 -0.507 RESID 84 (Y): CB 36.152 36.152 40.977 -4.825 RESID 84 (Y): H 8.708 8.708 8.484 0.224 RESID 85 (I): N 116.081 116.081 113.620 2.461 RESID 85 (I): HA 4.852 4.852 4.910 -0.058 RESID 85 (I): CA 56.929 56.929 58.443 -1.514 RESID 85 (I): CB 38.375 38.375 42.261 -3.886 RESID 85 (I): H 8.182 8.182 8.749 -0.567 RESID 86 (R): N 117.289 117.289 119.862 -2.573 RESID 86 (R): HA 5.237 5.237 5.166 0.071 RESID 86 (R): CA 49.147 49.147 54.288 -5.141 RESID 86 (R): CB 27.473 27.473 33.719 -6.246 RESID 86 (R): H 8.250 8.250 8.032 0.218 RESID 87 (V): N 121.679 121.679 123.576 -1.897 RESID 87 (V): HA 4.633 4.633 4.668 -0.035 RESID 87 (V): CA 58.639 58.639 61.992 -3.353 RESID 87 (V): CB 32.629 32.629 33.044 -0.415 RESID 87 (V): H 8.983 8.983 9.206 -0.223 RESID 88 (K): N 123.579 123.579 120.291 3.288 RESID 88 (K): HA 4.753 4.753 4.580 0.173 RESID 88 (K): CA 51.898 51.898 54.566 -2.668 RESID 88 (K): CB 34.143 34.143 34.724 -0.581 RESID 88 (K): H 8.679 8.679 8.258 0.421 RESID 89 (V): N 119.787 119.787 122.095 -2.308 RESID 89 (V): HA 4.125 4.125 3.869 0.256 RESID 89 (V): CA 61.040 61.040 62.862 -1.822 RESID 89 (V): CB 30.341 30.341 31.403 -1.062 RESID 89 (V): H 8.454 8.454 8.599 -0.145 N HA C CA CB H RESID 3 (P): ----- 0.181 ----- -3.920 -5.065 ----- RESID 4 (R): 1.295 -0.428 ----- -2.053 -4.571 0.071 RESID 5 (G): 1.225 ----- ----- -2.680 ----- -0.124 RESID 6 (R): -2.536 -0.462 ----- -3.005 -2.326 0.313 RESID 7 (Y): -1.601 0.215 ----- -2.894 -2.927 0.050 RESID 8 (G): -5.065 ----- ----- -2.012 ----- -0.139 RESID 9 (P): ----- -0.061 ----- -2.978 -2.853 ----- RESID 10 (P): ----- -0.116 ----- -2.409 -0.883 ----- RESID 11 (S): -2.097 -0.298 ----- -2.228 -3.171 0.141 RESID 12 (R): 1.522 -0.533 ----- -1.613 -3.261 -0.048 RESID 13 (R): -0.459 ----- ----- ----- -2.564 -0.685 RESID 14 (S): 3.627 -0.074 ----- -2.968 -1.517 0.825 RESID 15 (E): -4.850 0.057 ----- -3.840 -1.053 -0.434 RESID 16 (N): 4.398 0.028 ----- -2.552 -6.346 0.214 RESID 17 (R): 1.632 0.429 ----- -2.355 -0.829 0.083 RESID 18 (V): -3.189 -0.120 ----- -3.058 -2.983 1.234 RESID 19 (V): 0.852 0.026 ----- -2.420 -4.175 0.682 RESID 20 (V): 3.960 0.542 ----- -3.985 -3.172 -0.364 RESID 21 (S): -0.693 0.279 ----- -3.184 -2.685 -0.011 RESID 22 (G): -4.590 ----- ----- -2.739 ----- -0.666 RESID 23 (L): -0.400 -0.622 ----- -2.532 -2.061 0.832 RESID 24 (P): ----- ----- ----- ----- -3.045 ----- RESID 25 (P): ----- -0.317 ----- -1.494 -2.805 ----- RESID 26 (S): -9.060 -0.356 ----- -1.857 -2.455 -0.465 RESID 27 (G): -1.513 ----- ----- -0.060 ----- 0.574 RESID 28 (S): 9.017 0.219 ----- -3.870 -1.833 0.734 RESID 29 (W): -2.283 -0.299 ----- -2.345 -3.687 0.352 RESID 30 (Q): 2.792 -0.934 ----- -2.462 -3.143 -0.293 RESID 31 (D): -0.381 -0.350 ----- -2.531 -1.016 -0.060 RESID 32 (L): -0.135 -0.073 ----- -3.254 -2.703 -0.577 RESID 33 (K): 1.300 -0.605 ----- -1.621 -2.807 0.156 RESID 34 (D): -0.934 -0.188 ----- -2.377 -3.505 0.060 RESID 35 (H): 1.232 -0.564 ----- -1.547 -0.745 0.044 RESID 36 (M): -9.136 0.225 ----- -6.102 -1.752 -1.012 RESID 37 (R): 0.672 0.595 ----- -3.777 -1.979 0.078 RESID 38 (E): -0.507 -0.249 ----- -1.973 -1.938 -0.138 RESID 39 (A): 0.187 -0.761 ----- -2.098 -2.568 0.320 RESID 40 (G): -4.590 ----- ----- -4.143 ----- -0.979 RESID 41 (D): -2.190 -0.280 ----- 0.267 -4.733 0.432 RESID 42 (V): 7.690 -0.004 ----- -1.014 -2.090 0.250 RESID 43 (C): -4.116 0.277 ----- -5.280 -2.285 0.410 RESID 44 (Y): 3.512 -0.227 ----- -1.451 -1.900 -0.680 RESID 45 (A): -1.277 0.274 ----- -2.963 -2.166 -0.583 RESID 46 (D): -3.190 -0.151 ----- -3.955 -1.534 -0.013 RESID 47 (V): -2.679 0.058 ----- -2.498 -0.920 -0.052 RESID 48 (Y): 6.980 0.047 ----- -3.230 -3.501 1.134 RESID 49 (R): -0.865 0.274 ----- -3.552 -2.870 -0.202 RESID 50 (D): -1.535 -0.179 ----- -3.496 -5.734 -0.014 RESID 51 (G): 1.199 ----- ----- -1.932 ----- -0.712 RESID 52 (T): -3.441 0.501 ----- -3.596 -2.219 0.640 RESID 53 (G): -1.015 ----- ----- -1.369 ----- 0.333 RESID 54 (V): -2.290 0.223 ----- -2.781 -2.178 -0.367 RESID 55 (V): -3.747 -0.269 ----- -2.475 -3.970 -0.709 RESID 56 (E): 2.050 0.268 ----- -3.654 -3.547 0.219 RESID 57 (F): -5.339 0.473 ----- -3.850 -1.346 -0.494 RESID 58 (V): 7.918 -0.389 ----- 0.298 -2.368 0.150 RESID 59 (R): 1.996 0.067 ----- -2.640 -2.393 2.096 RESID 60 (K): 5.959 -0.419 ----- -2.244 -2.741 0.061 RESID 61 (E): -1.550 -0.152 ----- -2.683 -2.330 0.945 RESID 62 (D): 1.803 -0.242 ----- -3.643 -3.353 -1.740 RESID 63 (M): -0.722 -0.618 ----- -3.500 -2.327 -1.498 RESID 64 (T): -2.052 -0.160 ----- -3.046 -3.017 -0.474 RESID 65 (Y): 1.241 -0.078 ----- -2.774 -2.671 -0.613 RESID 66 (A): -0.387 -0.383 ----- -2.244 -0.963 0.328 RESID 67 (V): -0.648 -0.377 ----- -1.635 -2.075 0.159 RESID 68 (R): -0.502 -0.118 ----- -2.201 -1.938 0.354 RESID 69 (K): -0.707 -0.067 ----- -3.150 -2.846 0.724 RESID 70 (L): -4.937 0.190 ----- -2.221 -3.010 0.363 RESID 71 (D): 0.176 -0.309 ----- 0.962 -3.253 -0.746 RESID 72 (N): 7.069 0.051 ----- -2.509 -1.182 0.389 RESID 73 (T): -2.849 0.030 ----- -3.562 -0.642 -0.453 RESID 74 (K): -1.031 -1.032 ----- -3.757 -3.832 -0.141 RESID 75 (F): 12.360 -0.231 ----- -3.487 -1.752 0.864 RESID 76 (R): 1.211 0.827 ----- -5.275 0.077 1.194 RESID 77 (S): 5.005 -0.257 ----- -2.948 -1.268 1.215 RESID 78 (H): -0.541 -0.294 ----- -1.071 -6.636 1.398 RESID 79 (E): -3.370 -0.155 ----- -2.004 -2.022 -0.518 RESID 80 (G): 1.110 ----- ----- -3.380 ----- -0.298 RESID 81 (E): 2.491 -0.278 ----- -1.073 -2.385 -1.003 RESID 82 (T): 2.900 1.002 ----- -3.556 -2.363 0.513 RESID 83 (A): -3.730 -0.203 ----- -1.916 0.771 -0.257 RESID 84 (Y): 3.608 -0.618 ----- -0.507 -4.825 0.224 RESID 85 (I): 2.461 -0.058 ----- -1.514 -3.886 -0.567 RESID 86 (R): -2.573 0.071 ----- -5.141 -6.246 0.218 RESID 87 (V): -1.897 -0.035 ----- -3.353 -0.415 -0.223 RESID 88 (K): 3.288 0.173 ----- -2.668 -0.581 0.421 RESID 89 (V): -2.308 0.256 ----- -1.822 -1.062 -0.145 DATA CS_STAT_INFO N RMS: 3.721 ppm Count: 82 Average Difference: -0.003 +/- 3.744 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 78 Average Difference: 0.100 +/- 0.371 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: 2.890 ppm Count: 86 Average Difference: 2.634 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 2.967 ppm Count: 80 Average Difference: 2.603 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 82 Average Difference: -0.040 +/- 0.647 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.837 -0.304 RESID 2 (A): CA 47.885 47.885 50.271 -2.386 RESID 2 (A): CB 15.622 15.622 19.330 -3.708 RESID 3 (P): HA 4.826 4.826 4.414 0.412 RESID 3 (P): CA 58.309 58.309 63.700 -5.391 RESID 3 (P): CB 27.792 27.792 32.286 -4.494 RESID 4 (R): N 121.678 121.678 117.401 4.277 RESID 4 (R): HA 4.221 4.221 4.381 -0.160 RESID 4 (R): CA 53.575 53.575 56.004 -2.429 RESID 4 (R): CB 28.467 28.467 31.041 -2.574 RESID 4 (R): H 8.483 8.483 7.840 0.643 RESID 5 (G): N 109.928 109.928 108.516 1.412 RESID 5 (G): CA 42.668 42.668 45.379 -2.711 RESID 5 (G): H 8.344 8.344 8.311 0.033 RESID 6 (R): N 120.896 120.896 117.882 3.014 RESID 6 (R): HA 4.142 4.142 4.590 -0.448 RESID 6 (R): CA 53.519 53.519 55.655 -2.136 RESID 6 (R): CB 28.218 28.218 32.251 -4.032 RESID 6 (R): H 8.144 8.144 8.734 -0.590 RESID 7 (Y): N 121.118 121.118 121.840 -0.722 RESID 7 (Y): HA 4.560 4.560 4.881 -0.321 RESID 7 (Y): CA 54.805 54.805 57.693 -2.888 RESID 7 (Y): CB 36.504 36.504 39.997 -3.493 RESID 7 (Y): H 8.218 8.218 8.598 -0.380 RESID 8 (G): N 110.613 110.613 109.894 0.719 RESID 8 (G): CA 41.905 41.905 44.329 -2.424 RESID 8 (G): H 8.021 8.021 7.995 0.026 RESID 9 (P): HA 4.567 4.567 4.537 0.030 RESID 9 (P): CA 58.800 58.800 61.459 -2.659 RESID 9 (P): CB 28.361 28.361 30.962 -2.602 RESID 10 (P): HA 4.364 4.364 4.510 -0.146 RESID 10 (P): CA 60.414 60.414 63.166 -2.752 RESID 10 (P): CB 29.467 29.467 30.011 -0.544 RESID 11 (S): N 116.042 116.042 119.837 -3.795 RESID 11 (S): HA 4.394 4.394 4.757 -0.363 RESID 11 (S): CA 55.641 55.641 57.619 -1.978 RESID 11 (S): CB 61.349 61.349 65.761 -4.412 RESID 11 (S): H 8.263 8.263 7.924 0.339 RESID 12 (R): N 123.432 123.432 120.002 3.430 RESID 12 (R): HA 4.289 4.289 4.637 -0.348 RESID 12 (R): CA 53.311 53.311 55.193 -1.882 RESID 12 (R): CB 28.726 28.726 32.255 -3.529 RESID 12 (R): H 8.317 8.317 8.491 -0.174 RESID 13 (R): N 119.550 119.550 119.821 -0.271 RESID 13 (R): CB 28.583 28.583 31.747 -3.164 RESID 13 (R): H 7.967 7.967 8.561 -0.594 RESID 14 (S): N 117.366 117.366 114.268 3.098 RESID 14 (S): HA 4.588 4.588 4.594 -0.006 RESID 14 (S): CA 54.505 54.505 57.647 -3.142 RESID 14 (S): CB 63.906 63.906 65.502 -1.596 RESID 14 (S): H 8.660 8.660 7.991 0.669 RESID 15 (E): N 116.212 116.212 120.475 -4.263 RESID 15 (E): HA 4.312 4.312 4.164 0.148 RESID 15 (E): CA 52.947 52.947 56.816 -3.869 RESID 15 (E): CB 27.107 27.107 28.472 -1.365 RESID 15 (E): H 8.472 8.472 8.866 -0.394 RESID 16 (N): N 120.295 120.295 116.294 4.001 RESID 16 (N): HA 4.997 4.997 4.899 0.098 RESID 16 (N): CA 49.931 49.931 52.438 -2.507 RESID 16 (N): CB 34.311 34.311 40.179 -5.868 RESID 16 (N): H 8.326 8.326 7.893 0.433 RESID 17 (R): N 123.774 123.774 120.827 2.947 RESID 17 (R): HA 5.269 5.269 4.694 0.575 RESID 17 (R): CA 52.840 52.840 55.354 -2.514 RESID 17 (R): CB 31.422 31.422 33.344 -1.922 RESID 17 (R): H 7.726 7.726 7.454 0.272 RESID 18 (V): N 117.634 117.634 119.356 -1.722 RESID 18 (V): HA 5.042 5.042 4.771 0.271 RESID 18 (V): CA 56.090 56.090 59.301 -3.211 RESID 18 (V): CB 31.746 31.746 35.318 -3.572 RESID 18 (V): H 9.197 9.197 8.754 0.443 RESID 19 (V): N 119.956 119.956 118.975 0.981 RESID 19 (V): HA 4.925 4.925 4.573 0.352 RESID 19 (V): CA 57.771 57.771 61.410 -3.639 RESID 19 (V): CB 31.575 31.575 35.743 -4.168 RESID 19 (V): H 9.111 9.111 8.136 0.975 RESID 20 (V): N 125.976 125.976 122.547 3.429 RESID 20 (V): HA 5.369 5.369 5.138 0.231 RESID 20 (V): CA 56.514 56.514 59.875 -3.361 RESID 20 (V): CB 32.047 32.047 34.931 -2.884 RESID 20 (V): H 8.678 8.678 8.896 -0.218 RESID 21 (S): N 117.905 117.905 115.783 2.122 RESID 21 (S): HA 5.075 5.075 4.823 0.252 RESID 21 (S): CA 54.228 54.228 57.463 -3.235 RESID 21 (S): CB 63.312 63.312 66.442 -3.130 RESID 21 (S): H 8.917 8.917 8.676 0.241 RESID 22 (G): N 108.144 108.144 109.290 -1.146 RESID 22 (G): CA 42.465 42.465 44.973 -2.508 RESID 22 (G): H 8.079 8.079 8.504 -0.425 RESID 23 (L): N 119.379 119.379 121.816 -2.437 RESID 23 (L): HA 3.423 3.423 3.931 -0.508 RESID 23 (L): CA 50.873 50.873 53.258 -2.385 RESID 23 (L): CB 38.078 38.078 40.020 -1.942 RESID 23 (L): H 8.485 8.485 7.455 1.030 RESID 24 (P): CB 27.899 27.899 30.962 -3.063 RESID 25 (P): HA 4.258 4.258 4.413 -0.155 RESID 25 (P): CA 62.759 62.759 64.204 -1.444 RESID 25 (P): CB 29.229 29.229 31.871 -2.642 RESID 26 (S): N 106.249 106.249 114.766 -8.517 RESID 26 (S): HA 4.319 4.319 4.708 -0.389 RESID 26 (S): CA 55.722 55.722 58.060 -2.338 RESID 26 (S): CB 61.171 61.171 63.611 -2.440 RESID 26 (S): H 7.309 7.309 8.034 -0.725 RESID 27 (G): N 107.883 107.883 107.910 -0.027 RESID 27 (G): CA 44.204 44.204 44.084 0.120 RESID 27 (G): H 8.075 8.075 7.775 0.300 RESID 28 (S): N 123.917 123.917 115.453 8.464 RESID 28 (S): HA 4.903 4.903 4.767 0.136 RESID 28 (S): CA 53.260 53.260 56.800 -3.541 RESID 28 (S): CB 64.609 64.609 66.668 -2.059 RESID 28 (S): H 9.021 9.021 8.412 0.609 RESID 29 (W): N 120.079 120.079 121.134 -1.055 RESID 29 (W): HA 4.024 4.024 4.486 -0.462 RESID 29 (W): CA 58.064 58.064 59.651 -1.587 RESID 29 (W): CB 25.222 25.222 28.398 -3.176 RESID 29 (W): H 9.042 9.042 8.654 0.388 RESID 30 (Q): N 123.085 123.085 120.580 2.505 RESID 30 (Q): HA 3.194 3.194 4.000 -0.806 RESID 30 (Q): CA 56.966 56.966 59.702 -2.736 RESID 30 (Q): CB 24.684 24.684 27.793 -3.109 RESID 30 (Q): H 7.587 7.587 7.626 -0.039 RESID 31 (D): N 120.127 120.127 119.529 0.598 RESID 31 (D): HA 4.150 4.150 4.473 -0.323 RESID 31 (D): CA 54.335 54.335 57.058 -2.723 RESID 31 (D): CB 39.272 39.272 40.136 -0.864 RESID 31 (D): H 7.697 7.697 7.971 -0.274 RESID 32 (L): N 122.010 122.010 122.036 -0.026 RESID 32 (L): HA 4.205 4.205 4.357 -0.152 RESID 32 (L): CA 55.539 55.539 58.338 -2.799 RESID 32 (L): CB 39.001 39.001 41.814 -2.813 RESID 32 (L): H 8.260 8.260 8.081 0.179 RESID 33 (K): N 120.333 120.333 119.123 1.210 RESID 33 (K): HA 3.512 3.512 4.118 -0.606 RESID 33 (K): CA 58.485 58.485 59.228 -0.743 RESID 33 (K): CB 29.639 29.639 32.458 -2.819 RESID 33 (K): H 8.506 8.506 8.321 0.185 RESID 34 (D): N 117.666 117.666 118.367 -0.701 RESID 34 (D): HA 4.283 4.283 4.448 -0.165 RESID 34 (D): CA 54.882 54.882 57.023 -2.141 RESID 34 (D): CB 37.540 37.540 40.615 -3.075 RESID 34 (D): H 8.353 8.353 8.086 0.267 RESID 35 (H): N 119.654 119.654 119.267 0.387 RESID 35 (H): HA 4.107 4.107 4.480 -0.373 RESID 35 (H): CA 57.324 57.324 59.315 -1.991 RESID 35 (H): CB 30.265 30.265 30.576 -0.311 RESID 35 (H): H 7.943 7.943 7.650 0.293 RESID 36 (M): N 111.628 111.628 120.789 -9.161 RESID 36 (M): HA 4.572 4.572 4.566 0.006 RESID 36 (M): CA 52.172 52.172 55.383 -3.211 RESID 36 (M): CB 31.060 31.060 32.398 -1.338 RESID 36 (M): H 7.812 7.812 8.505 -0.693 RESID 37 (R): N 119.419 119.419 116.317 3.102 RESID 37 (R): HA 4.633 4.633 4.501 0.132 RESID 37 (R): CA 55.407 55.407 55.627 -0.220 RESID 37 (R): CB 27.001 27.001 29.608 -2.607 RESID 37 (R): H 7.929 7.929 7.986 -0.057 RESID 38 (E): N 118.450 118.450 120.413 -1.963 RESID 38 (E): HA 3.987 3.987 4.214 -0.227 RESID 38 (E): CA 55.587 55.587 56.909 -1.322 RESID 38 (E): CB 27.457 27.457 29.948 -2.491 RESID 38 (E): H 7.524 7.524 8.015 -0.491 RESID 39 (A): N 118.496 118.496 120.747 -2.251 RESID 39 (A): HA 3.979 3.979 4.663 -0.684 RESID 39 (A): CA 50.226 50.226 51.539 -1.313 RESID 39 (A): CB 17.657 17.657 19.201 -1.544 RESID 39 (A): H 7.958 7.958 8.158 -0.200 RESID 40 (G): N 101.970 101.970 107.625 -5.655 RESID 40 (G): CA 41.520 41.520 44.644 -3.124 RESID 40 (G): H 7.172 7.172 7.912 -0.740 RESID 41 (D): N 116.412 116.412 123.556 -7.144 RESID 41 (D): HA 4.451 4.451 4.823 -0.372 RESID 41 (D): CA 53.248 53.248 52.949 0.299 RESID 41 (D): CB 38.386 38.386 43.137 -4.751 RESID 41 (D): H 7.917 7.917 8.306 -0.389 RESID 42 (V): N 128.043 128.043 122.859 5.184 RESID 42 (V): HA 4.026 4.026 3.986 0.040 RESID 42 (V): CA 58.823 58.823 60.170 -1.347 RESID 42 (V): CB 31.944 31.944 33.672 -1.728 RESID 42 (V): H 8.366 8.366 8.159 0.207 RESID 43 (C): N 122.686 122.686 123.411 -0.725 RESID 43 (C): HA 4.779 4.779 4.556 0.223 RESID 43 (C): CA 54.138 54.138 58.008 -3.870 RESID 43 (C): CB 26.655 26.655 30.353 -3.698 RESID 43 (C): H 8.800 8.800 8.613 0.187 RESID 44 (Y): N 122.582 122.582 120.652 1.930 RESID 44 (Y): HA 4.436 4.436 4.777 -0.341 RESID 44 (Y): CA 55.788 55.788 56.780 -0.992 RESID 44 (Y): CB 39.803 39.803 41.481 -1.678 RESID 44 (Y): H 7.420 7.420 7.977 -0.557 RESID 45 (A): N 127.108 127.108 127.984 -0.876 RESID 45 (A): HA 4.941 4.941 4.809 0.132 RESID 45 (A): CA 48.035 48.035 50.736 -2.701 RESID 45 (A): CB 20.239 20.239 22.299 -2.060 RESID 45 (A): H 7.107 7.107 7.813 -0.706 RESID 46 (D): N 117.612 117.612 119.916 -2.304 RESID 46 (D): HA 4.623 4.623 5.005 -0.382 RESID 46 (D): CA 50.519 50.519 53.616 -3.097 RESID 46 (D): CB 41.793 41.793 45.182 -3.389 RESID 46 (D): H 8.463 8.463 9.037 -0.574 RESID 47 (V): N 116.535 116.535 120.239 -3.704 RESID 47 (V): HA 4.246 4.246 4.225 0.021 RESID 47 (V): CA 58.057 58.057 61.216 -3.159 RESID 47 (V): CB 32.901 32.901 35.022 -2.121 RESID 47 (V): H 8.096 8.096 8.593 -0.497 RESID 48 (Y): N 124.428 124.428 122.999 1.429 RESID 48 (Y): HA 4.943 4.943 4.948 -0.005 RESID 48 (Y): CA 53.268 53.268 56.134 -2.866 RESID 48 (Y): CB 36.185 36.185 39.436 -3.251 RESID 48 (Y): H 8.673 8.673 7.711 0.962 RESID 49 (R): N 117.750 117.750 120.587 -2.837 RESID 49 (R): HA 4.189 4.189 4.418 -0.229 RESID 49 (R): CA 55.114 55.114 55.934 -0.820 RESID 49 (R): CB 26.710 26.710 28.498 -1.788 RESID 49 (R): H 8.520 8.520 8.566 -0.046 RESID 50 (D): N 117.696 117.696 121.051 -3.355 RESID 50 (D): HA 4.580 4.580 4.717 -0.137 RESID 50 (D): CA 50.176 50.176 53.842 -3.666 RESID 50 (D): CB 37.905 37.905 42.369 -4.464 RESID 50 (D): H 7.960 7.960 8.013 -0.053 RESID 51 (G): N 108.367 108.367 108.958 -0.591 RESID 51 (G): CA 43.563 43.563 46.407 -2.844 RESID 51 (G): H 8.053 8.053 8.731 -0.678 RESID 52 (T): N 109.991 109.991 109.535 0.456 RESID 52 (T): HA 5.497 5.497 4.573 0.924 RESID 52 (T): CA 57.040 57.040 59.792 -2.752 RESID 52 (T): CB 69.847 69.847 71.933 -2.086 RESID 52 (T): H 7.637 7.637 7.011 0.626 RESID 53 (G): N 105.727 105.727 106.164 -0.437 RESID 53 (G): CA 43.298 43.298 44.972 -1.674 RESID 53 (G): H 8.801 8.801 8.125 0.676 RESID 54 (V): N 117.327 117.327 119.893 -2.566 RESID 54 (V): HA 5.357 5.357 4.780 0.577 RESID 54 (V): CA 56.820 56.820 61.201 -4.381 RESID 54 (V): CB 33.723 33.723 36.730 -3.007 RESID 54 (V): H 8.585 8.585 8.840 -0.255 RESID 55 (V): N 120.925 120.925 121.376 -0.451 RESID 55 (V): HA 4.631 4.631 4.829 -0.198 RESID 55 (V): CA 57.980 57.980 61.143 -3.163 RESID 55 (V): CB 32.788 32.788 37.043 -4.255 RESID 55 (V): H 8.475 8.475 8.827 -0.352 RESID 56 (E): N 123.932 123.932 122.184 1.748 RESID 56 (E): HA 4.998 4.998 4.777 0.221 RESID 56 (E): CA 51.359 51.359 55.800 -4.441 RESID 56 (E): CB 29.074 29.074 32.824 -3.750 RESID 56 (E): H 8.896 8.896 8.449 0.447 RESID 57 (F): N 120.441 120.441 124.164 -3.723 RESID 57 (F): HA 4.989 4.989 4.769 0.220 RESID 57 (F): CA 55.075 55.075 57.424 -2.349 RESID 57 (F): CB 39.280 39.280 40.297 -1.016 RESID 57 (F): H 8.549 8.549 8.470 0.079 RESID 58 (V): N 125.263 125.263 118.885 6.378 RESID 58 (V): HA 3.572 3.572 3.990 -0.418 RESID 58 (V): CA 64.393 64.393 64.543 -0.150 RESID 58 (V): CB 29.561 29.561 32.282 -2.721 RESID 58 (V): H 8.123 8.123 8.386 -0.263 RESID 59 (R): N 117.434 117.434 118.046 -0.612 RESID 59 (R): HA 4.713 4.713 4.561 0.152 RESID 59 (R): CA 52.041 52.041 55.000 -2.959 RESID 59 (R): CB 29.608 29.608 33.181 -3.573 RESID 59 (R): H 9.504 9.504 7.898 1.606 RESID 60 (K): N 127.390 127.390 123.093 4.297 RESID 60 (K): HA 3.626 3.626 4.011 -0.385 RESID 60 (K): CA 57.425 57.425 59.579 -2.154 RESID 60 (K): CB 29.640 29.640 32.468 -2.829 RESID 60 (K): H 8.955 8.955 8.927 0.028 RESID 61 (E): N 117.610 117.610 118.175 -0.565 RESID 61 (E): HA 3.973 3.973 4.126 -0.153 RESID 61 (E): CA 56.872 56.872 60.020 -3.148 RESID 61 (E): CB 26.091 26.091 29.292 -3.201 RESID 61 (E): H 9.814 9.814 8.761 1.053 RESID 62 (D): N 121.439 121.439 120.822 0.617 RESID 62 (D): HA 4.349 4.349 4.484 -0.135 RESID 62 (D): CA 53.423 53.423 57.094 -3.671 RESID 62 (D): CB 37.270 37.270 40.444 -3.175 RESID 62 (D): H 6.760 6.760 7.738 -0.978 RESID 63 (M): N 120.225 120.225 119.817 0.408 RESID 63 (M): HA 3.070 3.070 3.166 -0.096 RESID 63 (M): CA 56.211 56.211 58.540 -2.329 RESID 63 (M): CB 30.414 30.414 31.966 -1.552 RESID 63 (M): H 6.863 6.863 8.269 -1.406 RESID 64 (T): N 113.874 113.874 115.093 -1.219 RESID 64 (T): HA 3.663 3.663 3.846 -0.183 RESID 64 (T): CA 63.733 63.733 66.445 -2.712 RESID 64 (T): CB 65.692 65.692 68.725 -3.033 RESID 64 (T): H 7.900 7.900 8.240 -0.340 RESID 65 (Y): N 122.573 122.573 122.751 -0.178 RESID 65 (Y): HA 4.005 4.005 4.048 -0.043 RESID 65 (Y): CA 58.450 58.450 61.447 -2.997 RESID 65 (Y): CB 35.698 35.698 38.285 -2.587 RESID 65 (Y): H 7.530 7.530 8.281 -0.751 RESID 66 (A): N 120.898 120.898 121.796 -0.898 RESID 66 (A): HA 3.638 3.638 4.189 -0.551 RESID 66 (A): CA 53.022 53.022 55.328 -2.306 RESID 66 (A): CB 16.582 16.582 17.966 -1.384 RESID 66 (A): H 8.144 8.144 8.248 -0.104 RESID 67 (V): N 115.474 115.474 116.196 -0.722 RESID 67 (V): HA 3.316 3.316 3.770 -0.454 RESID 67 (V): CA 63.649 63.649 65.600 -1.951 RESID 67 (V): CB 29.462 29.462 31.513 -2.051 RESID 67 (V): H 7.602 7.602 7.640 -0.038 RESID 68 (R): N 116.635 116.635 116.193 0.442 RESID 68 (R): HA 4.042 4.042 4.318 -0.276 RESID 68 (R): CA 55.989 55.989 56.835 -0.846 RESID 68 (R): CB 28.452 28.452 30.950 -2.498 RESID 68 (R): H 7.531 7.531 7.664 -0.133 RESID 69 (K): N 115.566 115.566 116.474 -0.908 RESID 69 (K): HA 4.221 4.221 4.425 -0.204 RESID 69 (K): CA 53.569 53.569 56.717 -3.147 RESID 69 (K): CB 30.993 30.993 34.814 -3.821 RESID 69 (K): H 8.664 8.664 7.873 0.791 RESID 70 (L): N 114.943 114.943 120.079 -5.136 RESID 70 (L): HA 4.826 4.826 4.645 0.181 RESID 70 (L): CA 51.486 51.486 54.373 -2.887 RESID 70 (L): CB 39.265 39.265 42.599 -3.334 RESID 70 (L): H 8.164 8.164 8.092 0.072 RESID 71 (D): N 119.864 119.864 117.979 1.885 RESID 71 (D): HA 4.392 4.392 4.673 -0.281 RESID 71 (D): CA 54.184 54.184 53.340 0.844 RESID 71 (D): CB 39.463 39.463 42.595 -3.132 RESID 71 (D): H 6.910 6.910 7.584 -0.674 RESID 72 (N): N 123.602 123.602 118.476 5.126 RESID 72 (N): HA 4.681 4.681 4.725 -0.044 RESID 72 (N): CA 51.702 51.702 54.231 -2.530 RESID 72 (N): CB 35.060 35.060 37.721 -2.661 RESID 72 (N): H 9.037 9.037 8.711 0.326 RESID 73 (T): N 105.063 105.063 108.801 -3.738 RESID 73 (T): HA 4.674 4.674 4.490 0.184 RESID 73 (T): CA 57.397 57.397 61.199 -3.802 RESID 73 (T): CB 70.412 70.412 70.938 -0.525 RESID 73 (T): H 7.187 7.187 7.534 -0.347 RESID 74 (K): N 120.141 120.141 121.925 -1.784 RESID 74 (K): HA 3.656 3.656 4.925 -1.269 RESID 74 (K): CA 53.833 53.833 55.763 -1.930 RESID 74 (K): CB 29.905 29.905 34.741 -4.836 RESID 74 (K): H 8.384 8.384 8.434 -0.050 RESID 75 (F): N 132.829 132.829 123.490 9.339 RESID 75 (F): HA 4.316 4.316 4.084 0.232 RESID 75 (F): CA 53.203 53.203 56.198 -2.995 RESID 75 (F): CB 40.456 40.456 42.889 -2.433 RESID 75 (F): H 9.243 9.243 9.031 0.212 RESID 76 (R): N 128.489 128.489 127.861 0.628 RESID 76 (R): HA 4.798 4.798 4.265 0.533 RESID 76 (R): CA 50.981 50.981 56.024 -5.043 RESID 76 (R): CB 30.374 30.374 29.909 0.465 RESID 76 (R): H 8.293 8.293 7.763 0.530 RESID 77 (S): N 120.971 120.971 119.533 1.438 RESID 77 (S): HA 4.278 4.278 4.758 -0.480 RESID 77 (S): CA 53.406 53.406 58.343 -4.937 RESID 77 (S): CB 63.802 63.802 64.474 -0.672 RESID 77 (S): H 9.107 9.107 8.523 0.584 RESID 78 (H): N 118.463 118.463 122.270 -3.807 RESID 78 (H): HA 4.375 4.375 4.445 -0.070 RESID 78 (H): CA 55.891 55.891 57.580 -1.689 RESID 78 (H): CB 24.239 24.239 29.896 -5.657 RESID 78 (H): H 9.696 9.696 9.067 0.629 RESID 79 (E): N 116.714 116.714 118.206 -1.492 RESID 79 (E): HA 4.343 4.343 4.310 0.033 RESID 79 (E): CA 52.940 52.940 56.406 -3.466 RESID 79 (E): CB 27.513 27.513 29.452 -1.939 RESID 79 (E): H 7.053 7.053 8.320 -1.267 RESID 80 (G): N 108.106 108.106 107.542 0.564 RESID 80 (G): CA 42.637 42.637 45.513 -2.876 RESID 80 (G): H 7.835 7.835 8.066 -0.231 RESID 81 (E): N 119.017 119.017 117.509 1.508 RESID 81 (E): HA 4.334 4.334 4.812 -0.478 RESID 81 (E): CA 53.727 53.727 54.389 -0.662 RESID 81 (E): CB 29.478 29.478 31.575 -2.096 RESID 81 (E): H 7.067 7.067 7.976 -0.909 RESID 82 (T): N 114.312 114.312 109.826 4.486 RESID 82 (T): HA 5.771 5.771 5.220 0.551 RESID 82 (T): CA 56.694 56.694 59.833 -3.139 RESID 82 (T): CB 69.359 69.359 72.112 -2.753 RESID 82 (T): H 8.499 8.499 8.193 0.306 RESID 83 (A): N 123.125 123.125 125.075 -1.950 RESID 83 (A): HA 4.441 4.441 4.931 -0.490 RESID 83 (A): CA 49.097 49.097 50.394 -1.296 RESID 83 (A): CB 21.499 21.499 21.908 -0.409 RESID 83 (A): H 8.674 8.674 8.523 0.151 RESID 84 (Y): N 120.587 120.587 117.413 3.174 RESID 84 (Y): HA 4.973 4.973 5.650 -0.677 RESID 84 (Y): CA 55.900 55.900 55.675 0.225 RESID 84 (Y): CB 36.152 36.152 40.175 -4.023 RESID 84 (Y): H 8.708 8.708 8.425 0.283 RESID 85 (I): N 116.081 116.081 113.684 2.397 RESID 85 (I): HA 4.852 4.852 4.935 -0.083 RESID 85 (I): CA 56.929 56.929 58.502 -1.573 RESID 85 (I): CB 38.375 38.375 42.212 -3.837 RESID 85 (I): H 8.182 8.182 8.890 -0.708 RESID 86 (R): N 117.289 117.289 118.927 -1.638 RESID 86 (R): HA 5.237 5.237 5.286 -0.049 RESID 86 (R): CA 49.147 49.147 53.956 -4.809 RESID 86 (R): CB 27.473 27.473 34.537 -7.064 RESID 86 (R): H 8.250 8.250 8.662 -0.412 RESID 87 (V): N 121.679 121.679 122.111 -0.432 RESID 87 (V): HA 4.633 4.633 4.711 -0.078 RESID 87 (V): CA 58.639 58.639 61.243 -2.604 RESID 87 (V): CB 32.629 32.629 34.087 -1.458 RESID 87 (V): H 8.983 8.983 9.146 -0.163 RESID 88 (K): N 123.579 123.579 125.003 -1.424 RESID 88 (K): HA 4.753 4.753 4.658 0.095 RESID 88 (K): CA 51.898 51.898 54.557 -2.659 RESID 88 (K): CB 34.143 34.143 35.457 -1.314 RESID 88 (K): H 8.679 8.679 8.381 0.298 RESID 89 (V): N 119.787 119.787 121.288 -1.501 RESID 89 (V): HA 4.125 4.125 3.928 0.197 RESID 89 (V): CA 61.040 61.040 62.150 -1.110 RESID 89 (V): CB 30.341 30.341 31.740 -1.399 RESID 89 (V): H 8.454 8.454 8.525 -0.071 N HA C CA CB H RESID 3 (P): ----- 0.412 ----- -5.391 -4.494 ----- RESID 4 (R): 4.277 -0.160 ----- -2.429 -2.574 0.643 RESID 5 (G): 1.412 ----- ----- -2.711 ----- 0.033 RESID 6 (R): 3.014 -0.448 ----- -2.136 -4.032 -0.590 RESID 7 (Y): -0.722 -0.321 ----- -2.888 -3.493 -0.380 RESID 8 (G): 0.719 ----- ----- -2.424 ----- 0.026 RESID 9 (P): ----- 0.030 ----- -2.659 -2.602 ----- RESID 10 (P): ----- -0.146 ----- -2.752 -0.544 ----- RESID 11 (S): -3.795 -0.363 ----- -1.978 -4.412 0.339 RESID 12 (R): 3.430 -0.348 ----- -1.882 -3.529 -0.174 RESID 13 (R): -0.271 ----- ----- ----- -3.164 -0.594 RESID 14 (S): 3.098 -0.006 ----- -3.142 -1.596 0.669 RESID 15 (E): -4.263 0.148 ----- -3.869 -1.365 -0.394 RESID 16 (N): 4.001 0.098 ----- -2.507 -5.868 0.433 RESID 17 (R): 2.947 0.575 ----- -2.514 -1.922 0.272 RESID 18 (V): -1.722 0.271 ----- -3.211 -3.572 0.443 RESID 19 (V): 0.981 0.352 ----- -3.639 -4.168 0.975 RESID 20 (V): 3.429 0.231 ----- -3.361 -2.884 -0.218 RESID 21 (S): 2.122 0.252 ----- -3.235 -3.130 0.241 RESID 22 (G): -1.146 ----- ----- -2.508 ----- -0.425 RESID 23 (L): -2.437 -0.508 ----- -2.385 -1.942 1.030 RESID 24 (P): ----- ----- ----- ----- -3.063 ----- RESID 25 (P): ----- -0.155 ----- -1.444 -2.642 ----- RESID 26 (S): -8.517 -0.389 ----- -2.338 -2.440 -0.725 RESID 27 (G): -0.027 ----- ----- 0.120 ----- 0.300 RESID 28 (S): 8.464 0.136 ----- -3.541 -2.059 0.609 RESID 29 (W): -1.055 -0.462 ----- -1.587 -3.176 0.388 RESID 30 (Q): 2.505 -0.806 ----- -2.736 -3.109 -0.039 RESID 31 (D): 0.598 -0.323 ----- -2.723 -0.864 -0.274 RESID 32 (L): -0.026 -0.152 ----- -2.799 -2.813 0.179 RESID 33 (K): 1.210 -0.606 ----- -0.743 -2.819 0.185 RESID 34 (D): -0.701 -0.165 ----- -2.141 -3.075 0.267 RESID 35 (H): 0.387 -0.373 ----- -1.991 -0.311 0.293 RESID 36 (M): -9.161 0.006 ----- -3.211 -1.338 -0.693 RESID 37 (R): 3.102 0.132 ----- -0.220 -2.607 -0.057 RESID 38 (E): -1.963 -0.227 ----- -1.322 -2.491 -0.491 RESID 39 (A): -2.251 -0.684 ----- -1.313 -1.544 -0.200 RESID 40 (G): -5.655 ----- ----- -3.124 ----- -0.740 RESID 41 (D): -7.144 -0.372 ----- 0.299 -4.751 -0.389 RESID 42 (V): 5.184 0.040 ----- -1.347 -1.728 0.207 RESID 43 (C): -0.725 0.223 ----- -3.870 -3.698 0.187 RESID 44 (Y): 1.930 -0.341 ----- -0.992 -1.678 -0.557 RESID 45 (A): -0.876 0.132 ----- -2.701 -2.060 -0.706 RESID 46 (D): -2.304 -0.382 ----- -3.097 -3.389 -0.574 RESID 47 (V): -3.704 0.021 ----- -3.159 -2.121 -0.497 RESID 48 (Y): 1.429 -0.005 ----- -2.866 -3.251 0.962 RESID 49 (R): -2.837 -0.229 ----- -0.820 -1.788 -0.046 RESID 50 (D): -3.355 -0.137 ----- -3.666 -4.464 -0.053 RESID 51 (G): -0.591 ----- ----- -2.844 ----- -0.678 RESID 52 (T): 0.456 0.924 ----- -2.752 -2.086 0.626 RESID 53 (G): -0.437 ----- ----- -1.674 ----- 0.676 RESID 54 (V): -2.566 0.577 ----- -4.381 -3.007 -0.255 RESID 55 (V): -0.451 -0.198 ----- -3.163 -4.255 -0.352 RESID 56 (E): 1.748 0.221 ----- -4.441 -3.750 0.447 RESID 57 (F): -3.723 0.220 ----- -2.349 -1.016 0.079 RESID 58 (V): 6.378 -0.418 ----- -0.150 -2.721 -0.263 RESID 59 (R): -0.612 0.152 ----- -2.959 -3.573 1.606 RESID 60 (K): 4.297 -0.385 ----- -2.154 -2.829 0.028 RESID 61 (E): -0.565 -0.153 ----- -3.148 -3.201 1.053 RESID 62 (D): 0.617 -0.135 ----- -3.671 -3.175 -0.978 RESID 63 (M): 0.408 -0.096 ----- -2.329 -1.552 -1.406 RESID 64 (T): -1.219 -0.183 ----- -2.712 -3.033 -0.340 RESID 65 (Y): -0.178 -0.043 ----- -2.997 -2.587 -0.751 RESID 66 (A): -0.898 -0.551 ----- -2.306 -1.384 -0.104 RESID 67 (V): -0.722 -0.454 ----- -1.951 -2.051 -0.038 RESID 68 (R): 0.442 -0.276 ----- -0.846 -2.498 -0.133 RESID 69 (K): -0.908 -0.204 ----- -3.147 -3.821 0.791 RESID 70 (L): -5.136 0.181 ----- -2.887 -3.334 0.072 RESID 71 (D): 1.885 -0.281 ----- 0.844 -3.132 -0.674 RESID 72 (N): 5.126 -0.044 ----- -2.530 -2.661 0.326 RESID 73 (T): -3.738 0.184 ----- -3.802 -0.525 -0.347 RESID 74 (K): -1.784 -1.269 ----- -1.930 -4.836 -0.050 RESID 75 (F): 9.339 0.232 ----- -2.995 -2.433 0.212 RESID 76 (R): 0.628 0.533 ----- -5.043 0.465 0.530 RESID 77 (S): 1.438 -0.480 ----- -4.937 -0.672 0.584 RESID 78 (H): -3.807 -0.070 ----- -1.689 -5.657 0.629 RESID 79 (E): -1.492 0.033 ----- -3.466 -1.939 -1.267 RESID 80 (G): 0.564 ----- ----- -2.876 ----- -0.231 RESID 81 (E): 1.508 -0.478 ----- -0.662 -2.096 -0.909 RESID 82 (T): 4.486 0.551 ----- -3.139 -2.753 0.306 RESID 83 (A): -1.950 -0.490 ----- -1.296 -0.409 0.151 RESID 84 (Y): 3.174 -0.677 ----- 0.225 -4.023 0.283 RESID 85 (I): 2.397 -0.083 ----- -1.573 -3.837 -0.708 RESID 86 (R): -1.638 -0.049 ----- -4.809 -7.064 -0.412 RESID 87 (V): -0.432 -0.078 ----- -2.604 -1.458 -0.163 RESID 88 (K): -1.424 0.095 ----- -2.659 -1.314 0.298 RESID 89 (V): -1.501 0.197 ----- -1.110 -1.399 -0.071 DATA CS_STAT_INFO N RMS: 3.250 ppm Count: 82 Average Difference: 0.016 +/- 3.270 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 78 Average Difference: 0.107 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.745 ppm Count: 86 Average Difference: 2.468 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 3.024 ppm Count: 80 Average Difference: 2.724 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 82 Average Difference: 0.019 +/- 0.555 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.812 -0.279 RESID 2 (A): CA 47.885 47.885 51.127 -3.242 RESID 2 (A): CB 15.622 15.622 19.507 -3.885 RESID 3 (P): HA 4.826 4.826 4.649 0.177 RESID 3 (P): CA 58.309 58.309 62.815 -4.506 RESID 3 (P): CB 27.792 27.792 32.325 -4.533 RESID 4 (R): N 121.678 121.678 117.500 4.178 RESID 4 (R): HA 4.221 4.221 4.436 -0.215 RESID 4 (R): CA 53.575 53.575 54.393 -0.818 RESID 4 (R): CB 28.467 28.467 31.865 -3.398 RESID 4 (R): H 8.483 8.483 8.177 0.306 RESID 5 (G): N 109.928 109.928 107.381 2.547 RESID 5 (G): CA 42.668 42.668 44.083 -1.415 RESID 5 (G): H 8.344 8.344 8.200 0.144 RESID 6 (R): N 120.896 120.896 117.733 3.163 RESID 6 (R): HA 4.142 4.142 4.649 -0.506 RESID 6 (R): CA 53.519 53.519 55.249 -1.730 RESID 6 (R): CB 28.218 28.218 31.866 -3.648 RESID 6 (R): H 8.144 8.144 8.415 -0.271 RESID 7 (Y): N 121.118 121.118 119.966 1.152 RESID 7 (Y): HA 4.560 4.560 4.605 -0.045 RESID 7 (Y): CA 54.805 54.805 58.259 -3.454 RESID 7 (Y): CB 36.504 36.504 41.197 -4.693 RESID 7 (Y): H 8.218 8.218 8.625 -0.407 RESID 8 (G): N 110.613 110.613 111.221 -0.608 RESID 8 (G): CA 41.905 41.905 44.867 -2.962 RESID 8 (G): H 8.021 8.021 7.873 0.148 RESID 9 (P): HA 4.567 4.567 4.538 0.029 RESID 9 (P): CA 58.800 58.800 61.312 -2.511 RESID 9 (P): CB 28.361 28.361 31.002 -2.641 RESID 10 (P): HA 4.364 4.364 4.392 -0.028 RESID 10 (P): CA 60.414 60.414 63.099 -2.685 RESID 10 (P): CB 29.467 29.467 30.097 -0.630 RESID 11 (S): N 116.042 116.042 119.227 -3.185 RESID 11 (S): HA 4.394 4.394 4.787 -0.393 RESID 11 (S): CA 55.641 55.641 57.649 -2.008 RESID 11 (S): CB 61.349 61.349 65.370 -4.021 RESID 11 (S): H 8.263 8.263 8.107 0.156 RESID 12 (R): N 123.432 123.432 119.695 3.737 RESID 12 (R): HA 4.289 4.289 4.970 -0.681 RESID 12 (R): CA 53.311 53.311 55.018 -1.707 RESID 12 (R): CB 28.726 28.726 32.767 -4.041 RESID 12 (R): H 8.317 8.317 8.479 -0.162 RESID 13 (R): N 119.550 119.550 119.925 -0.375 RESID 13 (R): CB 28.583 28.583 31.355 -2.772 RESID 13 (R): H 7.967 7.967 8.720 -0.753 RESID 14 (S): N 117.366 117.366 114.025 3.341 RESID 14 (S): HA 4.588 4.588 4.702 -0.114 RESID 14 (S): CA 54.505 54.505 57.557 -3.053 RESID 14 (S): CB 63.906 63.906 66.614 -2.708 RESID 14 (S): H 8.660 8.660 8.324 0.336 RESID 15 (E): N 116.212 116.212 121.263 -5.051 RESID 15 (E): HA 4.312 4.312 4.121 0.191 RESID 15 (E): CA 52.947 52.947 57.931 -4.984 RESID 15 (E): CB 27.107 27.107 28.371 -1.264 RESID 15 (E): H 8.472 8.472 8.943 -0.471 RESID 16 (N): N 120.295 120.295 114.106 6.189 RESID 16 (N): HA 4.997 4.997 4.891 0.106 RESID 16 (N): CA 49.931 49.931 52.641 -2.710 RESID 16 (N): CB 34.311 34.311 40.320 -6.009 RESID 16 (N): H 8.326 8.326 8.050 0.276 RESID 17 (R): N 123.774 123.774 121.751 2.023 RESID 17 (R): HA 5.269 5.269 5.089 0.180 RESID 17 (R): CA 52.840 52.840 55.314 -2.474 RESID 17 (R): CB 31.422 31.422 33.271 -1.849 RESID 17 (R): H 7.726 7.726 7.649 0.077 RESID 18 (V): N 117.634 117.634 119.133 -1.499 RESID 18 (V): HA 5.042 5.042 5.045 -0.003 RESID 18 (V): CA 56.090 56.090 59.192 -3.102 RESID 18 (V): CB 31.746 31.746 35.446 -3.700 RESID 18 (V): H 9.197 9.197 8.974 0.223 RESID 19 (V): N 119.956 119.956 118.896 1.060 RESID 19 (V): HA 4.925 4.925 4.882 0.043 RESID 19 (V): CA 57.771 57.771 60.698 -2.927 RESID 19 (V): CB 31.575 31.575 35.695 -4.120 RESID 19 (V): H 9.111 9.111 8.734 0.377 RESID 20 (V): N 125.976 125.976 122.030 3.946 RESID 20 (V): HA 5.369 5.369 5.106 0.263 RESID 20 (V): CA 56.514 56.514 59.678 -3.163 RESID 20 (V): CB 32.047 32.047 35.119 -3.072 RESID 20 (V): H 8.678 8.678 8.731 -0.053 RESID 21 (S): N 117.905 117.905 115.669 2.236 RESID 21 (S): HA 5.075 5.075 5.296 -0.221 RESID 21 (S): CA 54.228 54.228 56.298 -2.070 RESID 21 (S): CB 63.312 63.312 66.406 -3.094 RESID 21 (S): H 8.917 8.917 8.559 0.358 RESID 22 (G): N 108.144 108.144 107.760 0.384 RESID 22 (G): CA 42.465 42.465 44.909 -2.444 RESID 22 (G): H 8.079 8.079 8.335 -0.256 RESID 23 (L): N 119.379 119.379 122.537 -3.158 RESID 23 (L): HA 3.423 3.423 4.057 -0.634 RESID 23 (L): CA 50.873 50.873 53.099 -2.226 RESID 23 (L): CB 38.078 38.078 39.873 -1.795 RESID 23 (L): H 8.485 8.485 7.304 1.181 RESID 24 (P): CB 27.899 27.899 30.865 -2.966 RESID 25 (P): HA 4.258 4.258 4.291 -0.033 RESID 25 (P): CA 62.759 62.759 64.435 -1.676 RESID 25 (P): CB 29.229 29.229 31.969 -2.740 RESID 26 (S): N 106.249 106.249 113.072 -6.823 RESID 26 (S): HA 4.319 4.319 4.632 -0.313 RESID 26 (S): CA 55.722 55.722 58.020 -2.298 RESID 26 (S): CB 61.171 61.171 64.182 -3.011 RESID 26 (S): H 7.309 7.309 7.956 -0.647 RESID 27 (G): N 107.883 107.883 109.116 -1.233 RESID 27 (G): CA 44.204 44.204 44.545 -0.341 RESID 27 (G): H 8.075 8.075 7.919 0.156 RESID 28 (S): N 123.917 123.917 119.468 4.449 RESID 28 (S): HA 4.903 4.903 4.961 -0.058 RESID 28 (S): CA 53.260 53.260 57.038 -3.778 RESID 28 (S): CB 64.609 64.609 66.461 -1.852 RESID 28 (S): H 9.021 9.021 8.189 0.832 RESID 29 (W): N 120.079 120.079 122.210 -2.131 RESID 29 (W): HA 4.024 4.024 4.570 -0.546 RESID 29 (W): CA 58.064 58.064 60.264 -2.200 RESID 29 (W): CB 25.222 25.222 29.002 -3.780 RESID 29 (W): H 9.042 9.042 8.769 0.273 RESID 30 (Q): N 123.085 123.085 120.608 2.477 RESID 30 (Q): HA 3.194 3.194 4.116 -0.922 RESID 30 (Q): CA 56.966 56.966 59.338 -2.372 RESID 30 (Q): CB 24.684 24.684 27.717 -3.033 RESID 30 (Q): H 7.587 7.587 8.092 -0.505 RESID 31 (D): N 120.127 120.127 120.063 0.064 RESID 31 (D): HA 4.150 4.150 4.307 -0.157 RESID 31 (D): CA 54.335 54.335 57.258 -2.923 RESID 31 (D): CB 39.272 39.272 40.211 -0.939 RESID 31 (D): H 7.697 7.697 8.426 -0.729 RESID 32 (L): N 122.010 122.010 121.693 0.317 RESID 32 (L): HA 4.205 4.205 4.412 -0.207 RESID 32 (L): CA 55.539 55.539 58.465 -2.926 RESID 32 (L): CB 39.001 39.001 41.732 -2.731 RESID 32 (L): H 8.260 8.260 8.713 -0.453 RESID 33 (K): N 120.333 120.333 117.644 2.689 RESID 33 (K): HA 3.512 3.512 4.110 -0.598 RESID 33 (K): CA 58.485 58.485 59.602 -1.117 RESID 33 (K): CB 29.639 29.639 32.538 -2.899 RESID 33 (K): H 8.506 8.506 8.505 0.001 RESID 34 (D): N 117.666 117.666 116.995 0.671 RESID 34 (D): HA 4.283 4.283 4.494 -0.211 RESID 34 (D): CA 54.882 54.882 56.660 -1.778 RESID 34 (D): CB 37.540 37.540 41.165 -3.625 RESID 34 (D): H 8.353 8.353 8.206 0.147 RESID 35 (H): N 119.654 119.654 117.462 2.192 RESID 35 (H): HA 4.107 4.107 4.625 -0.518 RESID 35 (H): CA 57.324 57.324 58.894 -1.570 RESID 35 (H): CB 30.265 30.265 31.367 -1.102 RESID 35 (H): H 7.943 7.943 7.961 -0.018 RESID 36 (M): N 111.628 111.628 119.397 -7.769 RESID 36 (M): HA 4.572 4.572 4.461 0.111 RESID 36 (M): CA 52.172 52.172 55.479 -3.307 RESID 36 (M): CB 31.060 31.060 32.579 -1.519 RESID 36 (M): H 7.812 7.812 8.516 -0.704 RESID 37 (R): N 119.419 119.419 115.243 4.176 RESID 37 (R): HA 4.633 4.633 4.360 0.273 RESID 37 (R): CA 55.407 55.407 55.620 -0.213 RESID 37 (R): CB 27.001 27.001 29.907 -2.906 RESID 37 (R): H 7.929 7.929 7.850 0.079 RESID 38 (E): N 118.450 118.450 121.746 -3.296 RESID 38 (E): HA 3.987 3.987 4.040 -0.053 RESID 38 (E): CA 55.587 55.587 58.226 -2.639 RESID 38 (E): CB 27.457 27.457 29.699 -2.242 RESID 38 (E): H 7.524 7.524 7.637 -0.113 RESID 39 (A): N 118.496 118.496 117.021 1.475 RESID 39 (A): HA 3.979 3.979 4.573 -0.594 RESID 39 (A): CA 50.226 50.226 52.011 -1.785 RESID 39 (A): CB 17.657 17.657 19.197 -1.540 RESID 39 (A): H 7.958 7.958 8.159 -0.201 RESID 40 (G): N 101.970 101.970 106.838 -4.868 RESID 40 (G): CA 41.520 41.520 44.699 -3.179 RESID 40 (G): H 7.172 7.172 7.571 -0.399 RESID 41 (D): N 116.412 116.412 121.856 -5.444 RESID 41 (D): HA 4.451 4.451 4.835 -0.384 RESID 41 (D): CA 53.248 53.248 53.093 0.155 RESID 41 (D): CB 38.386 38.386 43.878 -5.492 RESID 41 (D): H 7.917 7.917 8.014 -0.097 RESID 42 (V): N 128.043 128.043 122.552 5.491 RESID 42 (V): HA 4.026 4.026 4.248 -0.222 RESID 42 (V): CA 58.823 58.823 59.805 -0.982 RESID 42 (V): CB 31.944 31.944 34.020 -2.076 RESID 42 (V): H 8.366 8.366 8.087 0.279 RESID 43 (C): N 122.686 122.686 126.032 -3.346 RESID 43 (C): HA 4.779 4.779 4.584 0.195 RESID 43 (C): CA 54.138 54.138 57.659 -3.521 RESID 43 (C): CB 26.655 26.655 29.862 -3.207 RESID 43 (C): H 8.800 8.800 8.575 0.225 RESID 44 (Y): N 122.582 122.582 121.298 1.284 RESID 44 (Y): HA 4.436 4.436 4.636 -0.200 RESID 44 (Y): CA 55.788 55.788 57.365 -1.577 RESID 44 (Y): CB 39.803 39.803 41.079 -1.276 RESID 44 (Y): H 7.420 7.420 8.273 -0.853 RESID 45 (A): N 127.108 127.108 129.303 -2.195 RESID 45 (A): HA 4.941 4.941 4.712 0.229 RESID 45 (A): CA 48.035 48.035 50.930 -2.895 RESID 45 (A): CB 20.239 20.239 22.330 -2.091 RESID 45 (A): H 7.107 7.107 7.684 -0.577 RESID 46 (D): N 117.612 117.612 120.754 -3.142 RESID 46 (D): HA 4.623 4.623 4.888 -0.265 RESID 46 (D): CA 50.519 50.519 53.928 -3.409 RESID 46 (D): CB 41.793 41.793 44.607 -2.814 RESID 46 (D): H 8.463 8.463 8.464 -0.001 RESID 47 (V): N 116.535 116.535 119.079 -2.544 RESID 47 (V): HA 4.246 4.246 4.459 -0.213 RESID 47 (V): CA 58.057 58.057 60.713 -2.656 RESID 47 (V): CB 32.901 32.901 35.411 -2.510 RESID 47 (V): H 8.096 8.096 8.252 -0.156 RESID 48 (Y): N 124.428 124.428 118.615 5.813 RESID 48 (Y): HA 4.943 4.943 4.892 0.051 RESID 48 (Y): CA 53.268 53.268 56.541 -3.273 RESID 48 (Y): CB 36.185 36.185 39.801 -3.616 RESID 48 (Y): H 8.673 8.673 7.542 1.131 RESID 49 (R): N 117.750 117.750 122.068 -4.318 RESID 49 (R): HA 4.189 4.189 4.275 -0.086 RESID 49 (R): CA 55.114 55.114 57.241 -2.127 RESID 49 (R): CB 26.710 26.710 28.748 -2.038 RESID 49 (R): H 8.520 8.520 8.778 -0.258 RESID 50 (D): N 117.696 117.696 119.596 -1.900 RESID 50 (D): HA 4.580 4.580 4.755 -0.175 RESID 50 (D): CA 50.176 50.176 53.998 -3.822 RESID 50 (D): CB 37.905 37.905 42.493 -4.588 RESID 50 (D): H 7.960 7.960 8.002 -0.042 RESID 51 (G): N 108.367 108.367 109.022 -0.655 RESID 51 (G): CA 43.563 43.563 45.950 -2.386 RESID 51 (G): H 8.053 8.053 8.241 -0.188 RESID 52 (T): N 109.991 109.991 109.798 0.193 RESID 52 (T): HA 5.497 5.497 5.093 0.404 RESID 52 (T): CA 57.040 57.040 59.377 -2.337 RESID 52 (T): CB 69.847 69.847 71.874 -2.027 RESID 52 (T): H 7.637 7.637 6.964 0.673 RESID 53 (G): N 105.727 105.727 106.030 -0.303 RESID 53 (G): CA 43.298 43.298 45.276 -1.978 RESID 53 (G): H 8.801 8.801 7.819 0.982 RESID 54 (V): N 117.327 117.327 119.414 -2.087 RESID 54 (V): HA 5.357 5.357 5.133 0.224 RESID 54 (V): CA 56.820 56.820 59.725 -2.905 RESID 54 (V): CB 33.723 33.723 35.075 -1.352 RESID 54 (V): H 8.585 8.585 9.085 -0.500 RESID 55 (V): N 120.925 120.925 126.036 -5.111 RESID 55 (V): HA 4.631 4.631 4.939 -0.308 RESID 55 (V): CA 57.980 57.980 60.897 -2.917 RESID 55 (V): CB 32.788 32.788 36.886 -4.098 RESID 55 (V): H 8.475 8.475 9.122 -0.647 RESID 56 (E): N 123.932 123.932 124.318 -0.386 RESID 56 (E): HA 4.998 4.998 5.048 -0.050 RESID 56 (E): CA 51.359 51.359 55.061 -3.702 RESID 56 (E): CB 29.074 29.074 32.836 -3.762 RESID 56 (E): H 8.896 8.896 8.885 0.011 RESID 57 (F): N 120.441 120.441 124.908 -4.467 RESID 57 (F): HA 4.989 4.989 4.688 0.301 RESID 57 (F): CA 55.075 55.075 58.179 -3.104 RESID 57 (F): CB 39.280 39.280 39.607 -0.327 RESID 57 (F): H 8.549 8.549 9.214 -0.665 RESID 58 (V): N 125.263 125.263 118.557 6.706 RESID 58 (V): HA 3.572 3.572 3.885 -0.313 RESID 58 (V): CA 64.393 64.393 65.237 -0.844 RESID 58 (V): CB 29.561 29.561 32.341 -2.780 RESID 58 (V): H 8.123 8.123 8.178 -0.055 RESID 59 (R): N 117.434 117.434 117.782 -0.348 RESID 59 (R): HA 4.713 4.713 4.564 0.149 RESID 59 (R): CA 52.041 52.041 54.941 -2.900 RESID 59 (R): CB 29.608 29.608 33.198 -3.590 RESID 59 (R): H 9.504 9.504 7.932 1.572 RESID 60 (K): N 127.390 127.390 123.135 4.255 RESID 60 (K): HA 3.626 3.626 4.127 -0.501 RESID 60 (K): CA 57.425 57.425 59.728 -2.303 RESID 60 (K): CB 29.640 29.640 32.433 -2.793 RESID 60 (K): H 8.955 8.955 8.934 0.021 RESID 61 (E): N 117.610 117.610 117.089 0.521 RESID 61 (E): HA 3.973 3.973 4.213 -0.240 RESID 61 (E): CA 56.872 56.872 59.574 -2.702 RESID 61 (E): CB 26.091 26.091 29.189 -3.098 RESID 61 (E): H 9.814 9.814 8.773 1.041 RESID 62 (D): N 121.439 121.439 120.489 0.950 RESID 62 (D): HA 4.349 4.349 4.747 -0.398 RESID 62 (D): CA 53.423 53.423 56.489 -3.067 RESID 62 (D): CB 37.270 37.270 41.221 -3.951 RESID 62 (D): H 6.760 6.760 7.823 -1.063 RESID 63 (M): N 120.225 120.225 121.099 -0.874 RESID 63 (M): HA 3.070 3.070 3.600 -0.530 RESID 63 (M): CA 56.211 56.211 58.979 -2.768 RESID 63 (M): CB 30.414 30.414 32.192 -1.778 RESID 63 (M): H 6.863 6.863 8.331 -1.468 RESID 64 (T): N 113.874 113.874 114.741 -0.867 RESID 64 (T): HA 3.663 3.663 3.905 -0.242 RESID 64 (T): CA 63.733 63.733 67.173 -3.440 RESID 64 (T): CB 65.692 65.692 68.470 -2.778 RESID 64 (T): H 7.900 7.900 8.579 -0.679 RESID 65 (Y): N 122.573 122.573 121.859 0.714 RESID 65 (Y): HA 4.005 4.005 4.122 -0.117 RESID 65 (Y): CA 58.450 58.450 61.397 -2.947 RESID 65 (Y): CB 35.698 35.698 38.267 -2.569 RESID 65 (Y): H 7.530 7.530 7.579 -0.049 RESID 66 (A): N 120.898 120.898 120.771 0.127 RESID 66 (A): HA 3.638 3.638 4.140 -0.502 RESID 66 (A): CA 53.022 53.022 55.290 -2.268 RESID 66 (A): CB 16.582 16.582 17.931 -1.349 RESID 66 (A): H 8.144 8.144 8.210 -0.066 RESID 67 (V): N 115.474 115.474 115.958 -0.484 RESID 67 (V): HA 3.316 3.316 3.787 -0.471 RESID 67 (V): CA 63.649 63.649 65.025 -1.376 RESID 67 (V): CB 29.462 29.462 31.783 -2.321 RESID 67 (V): H 7.602 7.602 7.477 0.125 RESID 68 (R): N 116.635 116.635 114.635 2.000 RESID 68 (R): HA 4.042 4.042 4.394 -0.352 RESID 68 (R): CA 55.989 55.989 56.870 -0.881 RESID 68 (R): CB 28.452 28.452 31.102 -2.650 RESID 68 (R): H 7.531 7.531 7.508 0.023 RESID 69 (K): N 115.566 115.566 117.187 -1.621 RESID 69 (K): HA 4.221 4.221 4.521 -0.300 RESID 69 (K): CA 53.569 53.569 56.204 -2.635 RESID 69 (K): CB 30.993 30.993 34.540 -3.547 RESID 69 (K): H 8.664 8.664 8.040 0.624 RESID 70 (L): N 114.943 114.943 120.283 -5.340 RESID 70 (L): HA 4.826 4.826 4.662 0.164 RESID 70 (L): CA 51.486 51.486 55.198 -3.712 RESID 70 (L): CB 39.265 39.265 43.113 -3.848 RESID 70 (L): H 8.164 8.164 8.011 0.153 RESID 71 (D): N 119.864 119.864 118.882 0.982 RESID 71 (D): HA 4.392 4.392 4.665 -0.273 RESID 71 (D): CA 54.184 54.184 54.034 0.150 RESID 71 (D): CB 39.463 39.463 42.172 -2.709 RESID 71 (D): H 6.910 6.910 7.724 -0.814 RESID 72 (N): N 123.602 123.602 117.968 5.634 RESID 72 (N): HA 4.681 4.681 4.628 0.053 RESID 72 (N): CA 51.702 51.702 54.061 -2.359 RESID 72 (N): CB 35.060 35.060 37.778 -2.718 RESID 72 (N): H 9.037 9.037 8.741 0.296 RESID 73 (T): N 105.063 105.063 106.987 -1.924 RESID 73 (T): HA 4.674 4.674 4.462 0.212 RESID 73 (T): CA 57.397 57.397 61.238 -3.841 RESID 73 (T): CB 70.412 70.412 70.579 -0.167 RESID 73 (T): H 7.187 7.187 7.415 -0.228 RESID 74 (K): N 120.141 120.141 121.021 -0.880 RESID 74 (K): HA 3.656 3.656 4.751 -1.095 RESID 74 (K): CA 53.833 53.833 56.244 -2.411 RESID 74 (K): CB 29.905 29.905 34.043 -4.138 RESID 74 (K): H 8.384 8.384 8.554 -0.170 RESID 75 (F): N 132.829 132.829 119.766 13.063 RESID 75 (F): HA 4.316 4.316 4.441 -0.125 RESID 75 (F): CA 53.203 53.203 56.621 -3.418 RESID 75 (F): CB 40.456 40.456 42.238 -1.782 RESID 75 (F): H 9.243 9.243 8.636 0.607 RESID 76 (R): N 128.489 128.489 128.839 -0.350 RESID 76 (R): HA 4.798 4.798 4.099 0.699 RESID 76 (R): CA 50.981 50.981 56.708 -5.727 RESID 76 (R): CB 30.374 30.374 29.905 0.469 RESID 76 (R): H 8.293 8.293 7.860 0.433 RESID 77 (S): N 120.971 120.971 119.217 1.754 RESID 77 (S): HA 4.278 4.278 4.703 -0.425 RESID 77 (S): CA 53.406 53.406 57.562 -4.156 RESID 77 (S): CB 63.802 63.802 65.904 -2.102 RESID 77 (S): H 9.107 9.107 8.367 0.740 RESID 78 (H): N 118.463 118.463 119.069 -0.606 RESID 78 (H): HA 4.375 4.375 4.471 -0.096 RESID 78 (H): CA 55.891 55.891 57.819 -1.928 RESID 78 (H): CB 24.239 24.239 30.073 -5.835 RESID 78 (H): H 9.696 9.696 8.592 1.104 RESID 79 (E): N 116.714 116.714 118.791 -2.077 RESID 79 (E): HA 4.343 4.343 4.411 -0.068 RESID 79 (E): CA 52.940 52.940 55.760 -2.820 RESID 79 (E): CB 27.513 27.513 29.708 -2.195 RESID 79 (E): H 7.053 7.053 7.711 -0.658 RESID 80 (G): N 108.106 108.106 108.284 -0.178 RESID 80 (G): CA 42.637 42.637 45.877 -3.240 RESID 80 (G): H 7.835 7.835 8.443 -0.608 RESID 81 (E): N 119.017 119.017 118.879 0.138 RESID 81 (E): HA 4.334 4.334 4.787 -0.453 RESID 81 (E): CA 53.727 53.727 54.646 -0.919 RESID 81 (E): CB 29.478 29.478 31.762 -2.284 RESID 81 (E): H 7.067 7.067 7.649 -0.582 RESID 82 (T): N 114.312 114.312 112.228 2.084 RESID 82 (T): HA 5.771 5.771 5.273 0.498 RESID 82 (T): CA 56.694 56.694 60.531 -3.837 RESID 82 (T): CB 69.359 69.359 71.730 -2.371 RESID 82 (T): H 8.499 8.499 8.360 0.139 RESID 83 (A): N 123.125 123.125 127.069 -3.944 RESID 83 (A): HA 4.441 4.441 4.763 -0.322 RESID 83 (A): CA 49.097 49.097 50.020 -0.923 RESID 83 (A): CB 21.499 21.499 21.874 -0.375 RESID 83 (A): H 8.674 8.674 8.364 0.310 RESID 84 (Y): N 120.587 120.587 117.437 3.150 RESID 84 (Y): HA 4.973 4.973 5.478 -0.505 RESID 84 (Y): CA 55.900 55.900 55.827 0.073 RESID 84 (Y): CB 36.152 36.152 39.993 -3.841 RESID 84 (Y): H 8.708 8.708 8.297 0.411 RESID 85 (I): N 116.081 116.081 113.285 2.796 RESID 85 (I): HA 4.852 4.852 5.080 -0.228 RESID 85 (I): CA 56.929 56.929 58.494 -1.565 RESID 85 (I): CB 38.375 38.375 42.507 -4.132 RESID 85 (I): H 8.182 8.182 8.962 -0.780 RESID 86 (R): N 117.289 117.289 119.868 -2.579 RESID 86 (R): HA 5.237 5.237 4.799 0.438 RESID 86 (R): CA 49.147 49.147 54.261 -5.114 RESID 86 (R): CB 27.473 27.473 32.994 -5.521 RESID 86 (R): H 8.250 8.250 8.132 0.118 RESID 87 (V): N 121.679 121.679 124.571 -2.892 RESID 87 (V): HA 4.633 4.633 4.200 0.433 RESID 87 (V): CA 58.639 58.639 62.850 -4.211 RESID 87 (V): CB 32.629 32.629 31.692 0.937 RESID 87 (V): H 8.983 8.983 8.747 0.236 RESID 88 (K): N 123.579 123.579 124.192 -0.613 RESID 88 (K): HA 4.753 4.753 4.686 0.067 RESID 88 (K): CA 51.898 51.898 54.521 -2.623 RESID 88 (K): CB 34.143 34.143 35.646 -1.503 RESID 88 (K): H 8.679 8.679 8.842 -0.163 RESID 89 (V): N 119.787 119.787 120.188 -0.401 RESID 89 (V): HA 4.125 4.125 3.990 0.135 RESID 89 (V): CA 61.040 61.040 62.408 -1.368 RESID 89 (V): CB 30.341 30.341 31.772 -1.431 RESID 89 (V): H 8.454 8.454 8.395 0.059 N HA C CA CB H RESID 3 (P): ----- 0.177 ----- -4.506 -4.533 ----- RESID 4 (R): 4.178 -0.215 ----- -0.818 -3.398 0.306 RESID 5 (G): 2.547 ----- ----- -1.415 ----- 0.144 RESID 6 (R): 3.163 -0.506 ----- -1.730 -3.648 -0.271 RESID 7 (Y): 1.152 -0.045 ----- -3.454 -4.693 -0.407 RESID 8 (G): -0.608 ----- ----- -2.962 ----- 0.148 RESID 9 (P): ----- 0.029 ----- -2.511 -2.641 ----- RESID 10 (P): ----- -0.028 ----- -2.685 -0.630 ----- RESID 11 (S): -3.185 -0.393 ----- -2.008 -4.021 0.156 RESID 12 (R): 3.737 -0.681 ----- -1.707 -4.041 -0.162 RESID 13 (R): -0.375 ----- ----- ----- -2.772 -0.753 RESID 14 (S): 3.341 -0.114 ----- -3.053 -2.708 0.336 RESID 15 (E): -5.051 0.191 ----- -4.984 -1.264 -0.471 RESID 16 (N): 6.189 0.106 ----- -2.710 -6.009 0.276 RESID 17 (R): 2.023 0.180 ----- -2.474 -1.849 0.077 RESID 18 (V): -1.499 -0.003 ----- -3.102 -3.700 0.223 RESID 19 (V): 1.060 0.043 ----- -2.927 -4.120 0.377 RESID 20 (V): 3.946 0.263 ----- -3.163 -3.072 -0.053 RESID 21 (S): 2.236 -0.221 ----- -2.070 -3.094 0.358 RESID 22 (G): 0.384 ----- ----- -2.444 ----- -0.256 RESID 23 (L): -3.158 -0.634 ----- -2.226 -1.795 1.181 RESID 24 (P): ----- ----- ----- ----- -2.966 ----- RESID 25 (P): ----- -0.033 ----- -1.676 -2.740 ----- RESID 26 (S): -6.823 -0.313 ----- -2.298 -3.011 -0.647 RESID 27 (G): -1.233 ----- ----- -0.341 ----- 0.156 RESID 28 (S): 4.449 -0.058 ----- -3.778 -1.852 0.832 RESID 29 (W): -2.131 -0.546 ----- -2.200 -3.780 0.273 RESID 30 (Q): 2.477 -0.922 ----- -2.372 -3.033 -0.505 RESID 31 (D): 0.064 -0.157 ----- -2.923 -0.939 -0.729 RESID 32 (L): 0.317 -0.207 ----- -2.926 -2.731 -0.453 RESID 33 (K): 2.689 -0.598 ----- -1.117 -2.899 0.001 RESID 34 (D): 0.671 -0.211 ----- -1.778 -3.625 0.147 RESID 35 (H): 2.192 -0.518 ----- -1.570 -1.102 -0.018 RESID 36 (M): -7.769 0.111 ----- -3.307 -1.519 -0.704 RESID 37 (R): 4.176 0.273 ----- -0.213 -2.906 0.079 RESID 38 (E): -3.296 -0.053 ----- -2.639 -2.242 -0.113 RESID 39 (A): 1.475 -0.594 ----- -1.785 -1.540 -0.201 RESID 40 (G): -4.868 ----- ----- -3.179 ----- -0.399 RESID 41 (D): -5.444 -0.384 ----- 0.155 -5.492 -0.097 RESID 42 (V): 5.491 -0.222 ----- -0.982 -2.076 0.279 RESID 43 (C): -3.346 0.195 ----- -3.521 -3.207 0.225 RESID 44 (Y): 1.284 -0.200 ----- -1.577 -1.276 -0.853 RESID 45 (A): -2.195 0.229 ----- -2.895 -2.091 -0.577 RESID 46 (D): -3.142 -0.265 ----- -3.409 -2.814 -0.001 RESID 47 (V): -2.544 -0.213 ----- -2.656 -2.510 -0.156 RESID 48 (Y): 5.813 0.051 ----- -3.273 -3.616 1.131 RESID 49 (R): -4.318 -0.086 ----- -2.127 -2.038 -0.258 RESID 50 (D): -1.900 -0.175 ----- -3.822 -4.588 -0.042 RESID 51 (G): -0.655 ----- ----- -2.386 ----- -0.188 RESID 52 (T): 0.193 0.404 ----- -2.337 -2.027 0.673 RESID 53 (G): -0.303 ----- ----- -1.978 ----- 0.982 RESID 54 (V): -2.087 0.224 ----- -2.905 -1.352 -0.500 RESID 55 (V): -5.111 -0.308 ----- -2.917 -4.098 -0.647 RESID 56 (E): -0.386 -0.050 ----- -3.702 -3.762 0.011 RESID 57 (F): -4.467 0.301 ----- -3.104 -0.327 -0.665 RESID 58 (V): 6.706 -0.313 ----- -0.844 -2.780 -0.055 RESID 59 (R): -0.348 0.149 ----- -2.900 -3.590 1.572 RESID 60 (K): 4.255 -0.501 ----- -2.303 -2.793 0.021 RESID 61 (E): 0.521 -0.240 ----- -2.702 -3.098 1.041 RESID 62 (D): 0.950 -0.398 ----- -3.067 -3.951 -1.063 RESID 63 (M): -0.874 -0.530 ----- -2.768 -1.778 -1.468 RESID 64 (T): -0.867 -0.242 ----- -3.440 -2.778 -0.679 RESID 65 (Y): 0.714 -0.117 ----- -2.947 -2.569 -0.049 RESID 66 (A): 0.127 -0.502 ----- -2.268 -1.349 -0.066 RESID 67 (V): -0.484 -0.471 ----- -1.376 -2.321 0.125 RESID 68 (R): 2.000 -0.352 ----- -0.881 -2.650 0.023 RESID 69 (K): -1.621 -0.300 ----- -2.635 -3.547 0.624 RESID 70 (L): -5.340 0.164 ----- -3.712 -3.848 0.153 RESID 71 (D): 0.982 -0.273 ----- 0.150 -2.709 -0.814 RESID 72 (N): 5.634 0.053 ----- -2.359 -2.718 0.296 RESID 73 (T): -1.924 0.212 ----- -3.841 -0.167 -0.228 RESID 74 (K): -0.880 -1.095 ----- -2.411 -4.138 -0.170 RESID 75 (F): 13.063 -0.125 ----- -3.418 -1.782 0.607 RESID 76 (R): -0.350 0.699 ----- -5.727 0.469 0.433 RESID 77 (S): 1.754 -0.425 ----- -4.156 -2.102 0.740 RESID 78 (H): -0.606 -0.096 ----- -1.928 -5.835 1.104 RESID 79 (E): -2.077 -0.068 ----- -2.820 -2.195 -0.658 RESID 80 (G): -0.178 ----- ----- -3.240 ----- -0.608 RESID 81 (E): 0.138 -0.453 ----- -0.919 -2.284 -0.582 RESID 82 (T): 2.084 0.498 ----- -3.837 -2.371 0.139 RESID 83 (A): -3.944 -0.322 ----- -0.923 -0.375 0.310 RESID 84 (Y): 3.150 -0.505 ----- 0.073 -3.841 0.411 RESID 85 (I): 2.796 -0.228 ----- -1.565 -4.132 -0.780 RESID 86 (R): -2.579 0.438 ----- -5.114 -5.521 0.118 RESID 87 (V): -2.892 0.433 ----- -4.211 0.937 0.236 RESID 88 (K): -0.613 0.067 ----- -2.623 -1.503 -0.163 RESID 89 (V): -0.401 0.135 ----- -1.368 -1.431 0.059 DATA CS_STAT_INFO N RMS: 3.404 ppm Count: 82 Average Difference: -0.101 +/- 3.424 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 78 Average Difference: 0.143 +/- 0.328 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: 2.758 ppm Count: 86 Average Difference: 2.509 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 3.047 ppm Count: 80 Average Difference: 2.735 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 82 Average Difference: 0.014 +/- 0.547 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.619 -0.086 RESID 2 (A): CA 47.885 47.885 51.372 -3.487 RESID 2 (A): CB 15.622 15.622 19.794 -4.172 RESID 3 (P): HA 4.826 4.826 4.405 0.421 RESID 3 (P): CA 58.309 58.309 63.664 -5.355 RESID 3 (P): CB 27.792 27.792 32.553 -4.761 RESID 4 (R): N 121.678 121.678 116.519 5.159 RESID 4 (R): HA 4.221 4.221 4.391 -0.170 RESID 4 (R): CA 53.575 53.575 55.577 -2.002 RESID 4 (R): CB 28.467 28.467 30.845 -2.378 RESID 4 (R): H 8.483 8.483 7.773 0.710 RESID 5 (G): N 109.928 109.928 108.895 1.033 RESID 5 (G): CA 42.668 42.668 44.906 -2.238 RESID 5 (G): H 8.344 8.344 8.305 0.039 RESID 6 (R): N 120.896 120.896 118.624 2.272 RESID 6 (R): HA 4.142 4.142 4.646 -0.504 RESID 6 (R): CA 53.519 53.519 55.259 -1.740 RESID 6 (R): CB 28.218 28.218 31.290 -3.072 RESID 6 (R): H 8.144 8.144 8.470 -0.326 RESID 7 (Y): N 121.118 121.118 119.751 1.367 RESID 7 (Y): HA 4.560 4.560 4.685 -0.125 RESID 7 (Y): CA 54.805 54.805 58.681 -3.876 RESID 7 (Y): CB 36.504 36.504 39.845 -3.341 RESID 7 (Y): H 8.218 8.218 8.290 -0.072 RESID 8 (G): N 110.613 110.613 112.680 -2.067 RESID 8 (G): CA 41.905 41.905 44.368 -2.463 RESID 8 (G): H 8.021 8.021 8.161 -0.140 RESID 9 (P): HA 4.567 4.567 4.721 -0.154 RESID 9 (P): CA 58.800 58.800 62.023 -3.223 RESID 9 (P): CB 28.361 28.361 31.002 -2.640 RESID 10 (P): HA 4.364 4.364 4.338 0.026 RESID 10 (P): CA 60.414 60.414 63.133 -2.719 RESID 10 (P): CB 29.467 29.467 32.373 -2.906 RESID 11 (S): N 116.042 116.042 112.268 3.774 RESID 11 (S): HA 4.394 4.394 4.541 -0.147 RESID 11 (S): CA 55.641 55.641 57.808 -2.167 RESID 11 (S): CB 61.349 61.349 64.419 -3.070 RESID 11 (S): H 8.263 8.263 8.265 -0.002 RESID 12 (R): N 123.432 123.432 123.102 0.330 RESID 12 (R): HA 4.289 4.289 4.546 -0.257 RESID 12 (R): CA 53.311 53.311 55.963 -2.652 RESID 12 (R): CB 28.726 28.726 31.043 -2.317 RESID 12 (R): H 8.317 8.317 8.567 -0.250 RESID 13 (R): N 119.550 119.550 119.799 -0.249 RESID 13 (R): CB 28.583 28.583 31.239 -2.656 RESID 13 (R): H 7.967 7.967 8.627 -0.660 RESID 14 (S): N 117.366 117.366 113.556 3.810 RESID 14 (S): HA 4.588 4.588 4.659 -0.071 RESID 14 (S): CA 54.505 54.505 57.762 -3.257 RESID 14 (S): CB 63.906 63.906 65.110 -1.204 RESID 14 (S): H 8.660 8.660 7.922 0.738 RESID 15 (E): N 116.212 116.212 121.734 -5.522 RESID 15 (E): HA 4.312 4.312 4.294 0.018 RESID 15 (E): CA 52.947 52.947 56.456 -3.510 RESID 15 (E): CB 27.107 27.107 28.695 -1.588 RESID 15 (E): H 8.472 8.472 8.815 -0.343 RESID 16 (N): N 120.295 120.295 115.779 4.516 RESID 16 (N): HA 4.997 4.997 4.932 0.065 RESID 16 (N): CA 49.931 49.931 52.709 -2.778 RESID 16 (N): CB 34.311 34.311 40.008 -5.697 RESID 16 (N): H 8.326 8.326 8.024 0.302 RESID 17 (R): N 123.774 123.774 120.630 3.144 RESID 17 (R): HA 5.269 5.269 4.788 0.481 RESID 17 (R): CA 52.840 52.840 55.170 -2.330 RESID 17 (R): CB 31.422 31.422 33.828 -2.406 RESID 17 (R): H 7.726 7.726 7.857 -0.131 RESID 18 (V): N 117.634 117.634 119.672 -2.038 RESID 18 (V): HA 5.042 5.042 5.200 -0.158 RESID 18 (V): CA 56.090 56.090 59.120 -3.030 RESID 18 (V): CB 31.746 31.746 35.249 -3.503 RESID 18 (V): H 9.197 9.197 8.986 0.211 RESID 19 (V): N 119.956 119.956 117.273 2.683 RESID 19 (V): HA 4.925 4.925 4.592 0.333 RESID 19 (V): CA 57.771 57.771 60.394 -2.623 RESID 19 (V): CB 31.575 31.575 35.436 -3.861 RESID 19 (V): H 9.111 9.111 8.555 0.556 RESID 20 (V): N 125.976 125.976 122.957 3.019 RESID 20 (V): HA 5.369 5.369 4.664 0.705 RESID 20 (V): CA 56.514 56.514 60.819 -4.305 RESID 20 (V): CB 32.047 32.047 34.122 -2.075 RESID 20 (V): H 8.678 8.678 8.820 -0.142 RESID 21 (S): N 117.905 117.905 118.457 -0.552 RESID 21 (S): HA 5.075 5.075 5.384 -0.309 RESID 21 (S): CA 54.228 54.228 55.922 -1.694 RESID 21 (S): CB 63.312 63.312 66.468 -3.155 RESID 21 (S): H 8.917 8.917 8.286 0.631 RESID 22 (G): N 108.144 108.144 107.704 0.440 RESID 22 (G): CA 42.465 42.465 45.241 -2.776 RESID 22 (G): H 8.079 8.079 8.179 -0.100 RESID 23 (L): N 119.379 119.379 121.473 -2.094 RESID 23 (L): HA 3.423 3.423 4.091 -0.668 RESID 23 (L): CA 50.873 50.873 53.468 -2.595 RESID 23 (L): CB 38.078 38.078 41.322 -3.244 RESID 23 (L): H 8.485 8.485 7.370 1.115 RESID 24 (P): CB 27.899 27.899 30.903 -3.004 RESID 25 (P): HA 4.258 4.258 4.408 -0.150 RESID 25 (P): CA 62.759 62.759 64.096 -1.337 RESID 25 (P): CB 29.229 29.229 31.842 -2.613 RESID 26 (S): N 106.249 106.249 114.233 -7.984 RESID 26 (S): HA 4.319 4.319 4.705 -0.386 RESID 26 (S): CA 55.722 55.722 57.428 -1.706 RESID 26 (S): CB 61.171 61.171 63.684 -2.513 RESID 26 (S): H 7.309 7.309 7.690 -0.381 RESID 27 (G): N 107.883 107.883 108.261 -0.378 RESID 27 (G): CA 44.204 44.204 44.842 -0.638 RESID 27 (G): H 8.075 8.075 7.479 0.596 RESID 28 (S): N 123.917 123.917 116.321 7.596 RESID 28 (S): HA 4.903 4.903 4.773 0.130 RESID 28 (S): CA 53.260 53.260 54.848 -1.588 RESID 28 (S): CB 64.609 64.609 65.306 -0.697 RESID 28 (S): H 9.021 9.021 8.748 0.273 RESID 29 (W): N 120.079 120.079 122.798 -2.719 RESID 29 (W): HA 4.024 4.024 4.530 -0.506 RESID 29 (W): CA 58.064 58.064 59.797 -1.733 RESID 29 (W): CB 25.222 25.222 28.854 -3.632 RESID 29 (W): H 9.042 9.042 8.447 0.595 RESID 30 (Q): N 123.085 123.085 119.897 3.188 RESID 30 (Q): HA 3.194 3.194 3.971 -0.777 RESID 30 (Q): CA 56.966 56.966 59.499 -2.533 RESID 30 (Q): CB 24.684 24.684 27.262 -2.578 RESID 30 (Q): H 7.587 7.587 7.314 0.273 RESID 31 (D): N 120.127 120.127 119.537 0.590 RESID 31 (D): HA 4.150 4.150 4.352 -0.202 RESID 31 (D): CA 54.335 54.335 56.931 -2.596 RESID 31 (D): CB 39.272 39.272 40.127 -0.855 RESID 31 (D): H 7.697 7.697 8.295 -0.598 RESID 32 (L): N 122.010 122.010 121.821 0.189 RESID 32 (L): HA 4.205 4.205 4.344 -0.139 RESID 32 (L): CA 55.539 55.539 58.377 -2.837 RESID 32 (L): CB 39.001 39.001 41.651 -2.650 RESID 32 (L): H 8.260 8.260 8.458 -0.198 RESID 33 (K): N 120.333 120.333 118.583 1.750 RESID 33 (K): HA 3.512 3.512 4.049 -0.537 RESID 33 (K): CA 58.485 58.485 59.890 -1.405 RESID 33 (K): CB 29.639 29.639 32.351 -2.712 RESID 33 (K): H 8.506 8.506 8.323 0.183 RESID 34 (D): N 117.666 117.666 118.164 -0.498 RESID 34 (D): HA 4.283 4.283 4.494 -0.211 RESID 34 (D): CA 54.882 54.882 56.241 -1.359 RESID 34 (D): CB 37.540 37.540 41.090 -3.550 RESID 34 (D): H 8.353 8.353 7.902 0.451 RESID 35 (H): N 119.654 119.654 116.636 3.018 RESID 35 (H): HA 4.107 4.107 4.628 -0.521 RESID 35 (H): CA 57.324 57.324 58.847 -1.523 RESID 35 (H): CB 30.265 30.265 31.009 -0.744 RESID 35 (H): H 7.943 7.943 7.791 0.152 RESID 36 (M): N 111.628 111.628 118.936 -7.308 RESID 36 (M): HA 4.572 4.572 4.511 0.061 RESID 36 (M): CA 52.172 52.172 57.972 -5.800 RESID 36 (M): CB 31.060 31.060 32.494 -1.434 RESID 36 (M): H 7.812 7.812 8.835 -1.023 RESID 37 (R): N 119.419 119.419 118.765 0.654 RESID 37 (R): HA 4.633 4.633 3.967 0.666 RESID 37 (R): CA 55.407 55.407 58.172 -2.765 RESID 37 (R): CB 27.001 27.001 28.212 -1.210 RESID 37 (R): H 7.929 7.929 8.211 -0.282 RESID 38 (E): N 118.450 118.450 120.395 -1.945 RESID 38 (E): HA 3.987 3.987 4.119 -0.132 RESID 38 (E): CA 55.587 55.587 58.771 -3.184 RESID 38 (E): CB 27.457 27.457 29.689 -2.232 RESID 38 (E): H 7.524 7.524 7.732 -0.208 RESID 39 (A): N 118.496 118.496 117.219 1.277 RESID 39 (A): HA 3.979 3.979 4.748 -0.769 RESID 39 (A): CA 50.226 50.226 52.337 -2.111 RESID 39 (A): CB 17.657 17.657 19.809 -2.152 RESID 39 (A): H 7.958 7.958 7.775 0.183 RESID 40 (G): N 101.970 101.970 105.876 -3.906 RESID 40 (G): CA 41.520 41.520 45.019 -3.499 RESID 40 (G): H 7.172 7.172 7.860 -0.688 RESID 41 (D): N 116.412 116.412 121.905 -5.493 RESID 41 (D): HA 4.451 4.451 4.787 -0.336 RESID 41 (D): CA 53.248 53.248 53.043 0.205 RESID 41 (D): CB 38.386 38.386 43.312 -4.926 RESID 41 (D): H 7.917 7.917 8.377 -0.460 RESID 42 (V): N 128.043 128.043 120.945 7.098 RESID 42 (V): HA 4.026 4.026 3.938 0.088 RESID 42 (V): CA 58.823 58.823 60.834 -2.010 RESID 42 (V): CB 31.944 31.944 34.009 -2.065 RESID 42 (V): H 8.366 8.366 8.282 0.084 RESID 43 (C): N 122.686 122.686 125.291 -2.605 RESID 43 (C): HA 4.779 4.779 4.576 0.203 RESID 43 (C): CA 54.138 54.138 57.938 -3.800 RESID 43 (C): CB 26.655 26.655 29.474 -2.819 RESID 43 (C): H 8.800 8.800 8.772 0.028 RESID 44 (Y): N 122.582 122.582 122.369 0.213 RESID 44 (Y): HA 4.436 4.436 4.378 0.058 RESID 44 (Y): CA 55.788 55.788 58.532 -2.744 RESID 44 (Y): CB 39.803 39.803 39.352 0.451 RESID 44 (Y): H 7.420 7.420 7.676 -0.256 RESID 45 (A): N 127.108 127.108 127.143 -0.035 RESID 45 (A): HA 4.941 4.941 4.141 0.800 RESID 45 (A): CA 48.035 48.035 51.678 -3.643 RESID 45 (A): CB 20.239 20.239 21.461 -1.222 RESID 45 (A): H 7.107 7.107 7.674 -0.567 RESID 46 (D): N 117.612 117.612 122.147 -4.535 RESID 46 (D): HA 4.623 4.623 4.827 -0.204 RESID 46 (D): CA 50.519 50.519 53.919 -3.400 RESID 46 (D): CB 41.793 41.793 44.099 -2.306 RESID 46 (D): H 8.463 8.463 8.202 0.261 RESID 47 (V): N 116.535 116.535 122.250 -5.715 RESID 47 (V): HA 4.246 4.246 4.257 -0.011 RESID 47 (V): CA 58.057 58.057 60.904 -2.847 RESID 47 (V): CB 32.901 32.901 35.430 -2.529 RESID 47 (V): H 8.096 8.096 8.515 -0.419 RESID 48 (Y): N 124.428 124.428 121.390 3.038 RESID 48 (Y): HA 4.943 4.943 4.982 -0.039 RESID 48 (Y): CA 53.268 53.268 55.973 -2.705 RESID 48 (Y): CB 36.185 36.185 39.513 -3.328 RESID 48 (Y): H 8.673 8.673 7.720 0.953 RESID 49 (R): N 117.750 117.750 121.604 -3.854 RESID 49 (R): HA 4.189 4.189 4.264 -0.075 RESID 49 (R): CA 55.114 55.114 56.926 -1.812 RESID 49 (R): CB 26.710 26.710 29.151 -2.441 RESID 49 (R): H 8.520 8.520 8.808 -0.288 RESID 50 (D): N 117.696 117.696 119.936 -2.240 RESID 50 (D): HA 4.580 4.580 4.769 -0.189 RESID 50 (D): CA 50.176 50.176 53.247 -3.071 RESID 50 (D): CB 37.905 37.905 42.820 -4.915 RESID 50 (D): H 7.960 7.960 7.989 -0.029 RESID 51 (G): N 108.367 108.367 107.165 1.202 RESID 51 (G): CA 43.563 43.563 45.648 -2.085 RESID 51 (G): H 8.053 8.053 8.576 -0.523 RESID 52 (T): N 109.991 109.991 110.247 -0.256 RESID 52 (T): HA 5.497 5.497 4.912 0.585 RESID 52 (T): CA 57.040 57.040 59.298 -2.258 RESID 52 (T): CB 69.847 69.847 72.583 -2.736 RESID 52 (T): H 7.637 7.637 6.848 0.789 RESID 53 (G): N 105.727 105.727 107.300 -1.573 RESID 53 (G): CA 43.298 43.298 44.079 -0.781 RESID 53 (G): H 8.801 8.801 8.106 0.695 RESID 54 (V): N 117.327 117.327 121.379 -4.052 RESID 54 (V): HA 5.357 5.357 4.594 0.763 RESID 54 (V): CA 56.820 56.820 60.229 -3.409 RESID 54 (V): CB 33.723 33.723 35.207 -1.484 RESID 54 (V): H 8.585 8.585 7.913 0.672 RESID 55 (V): N 120.925 120.925 125.946 -5.021 RESID 55 (V): HA 4.631 4.631 4.760 -0.129 RESID 55 (V): CA 57.980 57.980 60.206 -2.226 RESID 55 (V): CB 32.788 32.788 35.994 -3.206 RESID 55 (V): H 8.475 8.475 8.875 -0.400 RESID 56 (E): N 123.932 123.932 121.492 2.440 RESID 56 (E): HA 4.998 4.998 5.067 -0.069 RESID 56 (E): CA 51.359 51.359 55.384 -4.025 RESID 56 (E): CB 29.074 29.074 33.953 -4.879 RESID 56 (E): H 8.896 8.896 8.837 0.059 RESID 57 (F): N 120.441 120.441 121.360 -0.919 RESID 57 (F): HA 4.989 4.989 4.847 0.142 RESID 57 (F): CA 55.075 55.075 56.668 -1.593 RESID 57 (F): CB 39.280 39.280 42.498 -3.218 RESID 57 (F): H 8.549 8.549 9.154 -0.605 RESID 58 (V): N 125.263 125.263 118.053 7.210 RESID 58 (V): HA 3.572 3.572 4.090 -0.518 RESID 58 (V): CA 64.393 64.393 64.053 0.340 RESID 58 (V): CB 29.561 29.561 32.523 -2.962 RESID 58 (V): H 8.123 8.123 8.577 -0.454 RESID 59 (R): N 117.434 117.434 117.202 0.232 RESID 59 (R): HA 4.713 4.713 4.533 0.180 RESID 59 (R): CA 52.041 52.041 55.046 -3.005 RESID 59 (R): CB 29.608 29.608 33.270 -3.662 RESID 59 (R): H 9.504 9.504 7.609 1.895 RESID 60 (K): N 127.390 127.390 122.599 4.791 RESID 60 (K): HA 3.626 3.626 4.090 -0.464 RESID 60 (K): CA 57.425 57.425 59.396 -1.971 RESID 60 (K): CB 29.640 29.640 32.504 -2.864 RESID 60 (K): H 8.955 8.955 8.844 0.111 RESID 61 (E): N 117.610 117.610 119.238 -1.628 RESID 61 (E): HA 3.973 3.973 4.064 -0.091 RESID 61 (E): CA 56.872 56.872 60.308 -3.436 RESID 61 (E): CB 26.091 26.091 29.122 -3.031 RESID 61 (E): H 9.814 9.814 8.862 0.952 RESID 62 (D): N 121.439 121.439 120.062 1.377 RESID 62 (D): HA 4.349 4.349 4.586 -0.237 RESID 62 (D): CA 53.423 53.423 57.488 -4.065 RESID 62 (D): CB 37.270 37.270 40.662 -3.392 RESID 62 (D): H 6.760 6.760 8.465 -1.705 RESID 63 (M): N 120.225 120.225 120.342 -0.117 RESID 63 (M): HA 3.070 3.070 3.412 -0.342 RESID 63 (M): CA 56.211 56.211 58.705 -2.494 RESID 63 (M): CB 30.414 30.414 32.129 -1.715 RESID 63 (M): H 6.863 6.863 7.982 -1.119 RESID 64 (T): N 113.874 113.874 115.072 -1.198 RESID 64 (T): HA 3.663 3.663 3.922 -0.259 RESID 64 (T): CA 63.733 63.733 67.161 -3.428 RESID 64 (T): CB 65.692 65.692 68.639 -2.947 RESID 64 (T): H 7.900 7.900 8.394 -0.494 RESID 65 (Y): N 122.573 122.573 122.718 -0.145 RESID 65 (Y): HA 4.005 4.005 4.084 -0.079 RESID 65 (Y): CA 58.450 58.450 61.136 -2.686 RESID 65 (Y): CB 35.698 35.698 38.169 -2.470 RESID 65 (Y): H 7.530 7.530 8.338 -0.808 RESID 66 (A): N 120.898 120.898 121.796 -0.898 RESID 66 (A): HA 3.638 3.638 3.871 -0.233 RESID 66 (A): CA 53.022 53.022 55.257 -2.235 RESID 66 (A): CB 16.582 16.582 18.058 -1.476 RESID 66 (A): H 8.144 8.144 8.142 0.002 RESID 67 (V): N 115.474 115.474 116.599 -1.125 RESID 67 (V): HA 3.316 3.316 3.687 -0.371 RESID 67 (V): CA 63.649 63.649 64.839 -1.190 RESID 67 (V): CB 29.462 29.462 31.531 -2.069 RESID 67 (V): H 7.602 7.602 7.555 0.047 RESID 68 (R): N 116.635 116.635 117.079 -0.444 RESID 68 (R): HA 4.042 4.042 4.378 -0.336 RESID 68 (R): CA 55.989 55.989 55.708 0.281 RESID 68 (R): CB 28.452 28.452 31.247 -2.795 RESID 68 (R): H 7.531 7.531 7.685 -0.154 RESID 69 (K): N 115.566 115.566 116.664 -1.098 RESID 69 (K): HA 4.221 4.221 4.439 -0.218 RESID 69 (K): CA 53.569 53.569 55.580 -2.011 RESID 69 (K): CB 30.993 30.993 34.014 -3.021 RESID 69 (K): H 8.664 8.664 7.974 0.690 RESID 70 (L): N 114.943 114.943 119.646 -4.703 RESID 70 (L): HA 4.826 4.826 4.701 0.125 RESID 70 (L): CA 51.486 51.486 55.451 -3.965 RESID 70 (L): CB 39.265 39.265 43.982 -4.717 RESID 70 (L): H 8.164 8.164 8.070 0.094 RESID 71 (D): N 119.864 119.864 121.639 -1.775 RESID 71 (D): HA 4.392 4.392 4.548 -0.156 RESID 71 (D): CA 54.184 54.184 54.356 -0.172 RESID 71 (D): CB 39.463 39.463 42.337 -2.873 RESID 71 (D): H 6.910 6.910 7.669 -0.759 RESID 72 (N): N 123.602 123.602 119.472 4.130 RESID 72 (N): HA 4.681 4.681 4.591 0.090 RESID 72 (N): CA 51.702 51.702 54.246 -2.544 RESID 72 (N): CB 35.060 35.060 37.664 -2.604 RESID 72 (N): H 9.037 9.037 8.317 0.720 RESID 73 (T): N 105.063 105.063 109.281 -4.218 RESID 73 (T): HA 4.674 4.674 4.641 0.033 RESID 73 (T): CA 57.397 57.397 59.873 -2.476 RESID 73 (T): CB 70.412 70.412 72.499 -2.087 RESID 73 (T): H 7.187 7.187 7.853 -0.666 RESID 74 (K): N 120.141 120.141 121.559 -1.418 RESID 74 (K): HA 3.656 3.656 4.984 -1.328 RESID 74 (K): CA 53.833 53.833 56.382 -2.549 RESID 74 (K): CB 29.905 29.905 34.323 -4.418 RESID 74 (K): H 8.384 8.384 8.502 -0.118 RESID 75 (F): N 132.829 132.829 120.554 12.275 RESID 75 (F): HA 4.316 4.316 3.673 0.643 RESID 75 (F): CA 53.203 53.203 56.421 -3.218 RESID 75 (F): CB 40.456 40.456 42.418 -1.962 RESID 75 (F): H 9.243 9.243 8.321 0.922 RESID 76 (R): N 128.489 128.489 128.273 0.216 RESID 76 (R): HA 4.798 4.798 4.541 0.257 RESID 76 (R): CA 50.981 50.981 55.138 -4.157 RESID 76 (R): CB 30.374 30.374 29.959 0.415 RESID 76 (R): H 8.293 8.293 8.132 0.161 RESID 77 (S): N 120.971 120.971 117.393 3.578 RESID 77 (S): HA 4.278 4.278 4.644 -0.366 RESID 77 (S): CA 53.406 53.406 56.305 -2.899 RESID 77 (S): CB 63.802 63.802 65.194 -1.392 RESID 77 (S): H 9.107 9.107 8.495 0.612 RESID 78 (H): N 118.463 118.463 122.605 -4.142 RESID 78 (H): HA 4.375 4.375 4.397 -0.022 RESID 78 (H): CA 55.891 55.891 58.714 -2.823 RESID 78 (H): CB 24.239 24.239 30.142 -5.903 RESID 78 (H): H 9.696 9.696 8.916 0.780 RESID 79 (E): N 116.714 116.714 118.872 -2.158 RESID 79 (E): HA 4.343 4.343 4.246 0.097 RESID 79 (E): CA 52.940 52.940 55.909 -2.969 RESID 79 (E): CB 27.513 27.513 29.516 -2.003 RESID 79 (E): H 7.053 7.053 8.034 -0.981 RESID 80 (G): N 108.106 108.106 108.140 -0.034 RESID 80 (G): CA 42.637 42.637 45.688 -3.050 RESID 80 (G): H 7.835 7.835 7.776 0.059 RESID 81 (E): N 119.017 119.017 118.839 0.178 RESID 81 (E): HA 4.334 4.334 4.520 -0.186 RESID 81 (E): CA 53.727 53.727 55.502 -1.775 RESID 81 (E): CB 29.478 29.478 30.755 -1.277 RESID 81 (E): H 7.067 7.067 8.395 -1.328 RESID 82 (T): N 114.312 114.312 109.668 4.644 RESID 82 (T): HA 5.771 5.771 5.329 0.442 RESID 82 (T): CA 56.694 56.694 59.733 -3.038 RESID 82 (T): CB 69.359 69.359 71.752 -2.393 RESID 82 (T): H 8.499 8.499 8.260 0.239 RESID 83 (A): N 123.125 123.125 123.205 -0.080 RESID 83 (A): HA 4.441 4.441 4.933 -0.492 RESID 83 (A): CA 49.097 49.097 50.468 -1.371 RESID 83 (A): CB 21.499 21.499 22.141 -0.642 RESID 83 (A): H 8.674 8.674 8.656 0.018 RESID 84 (Y): N 120.587 120.587 117.035 3.552 RESID 84 (Y): HA 4.973 4.973 5.739 -0.766 RESID 84 (Y): CA 55.900 55.900 55.417 0.483 RESID 84 (Y): CB 36.152 36.152 40.569 -4.417 RESID 84 (Y): H 8.708 8.708 8.327 0.381 RESID 85 (I): N 116.081 116.081 114.340 1.741 RESID 85 (I): HA 4.852 4.852 5.036 -0.184 RESID 85 (I): CA 56.929 56.929 58.779 -1.850 RESID 85 (I): CB 38.375 38.375 42.609 -4.234 RESID 85 (I): H 8.182 8.182 9.066 -0.884 RESID 86 (R): N 117.289 117.289 121.240 -3.951 RESID 86 (R): HA 5.237 5.237 4.799 0.438 RESID 86 (R): CA 49.147 49.147 54.314 -5.167 RESID 86 (R): CB 27.473 27.473 32.706 -5.233 RESID 86 (R): H 8.250 8.250 8.479 -0.229 RESID 87 (V): N 121.679 121.679 124.644 -2.965 RESID 87 (V): HA 4.633 4.633 4.886 -0.253 RESID 87 (V): CA 58.639 58.639 60.279 -1.640 RESID 87 (V): CB 32.629 32.629 33.622 -0.993 RESID 87 (V): H 8.983 8.983 8.537 0.446 RESID 88 (K): N 123.579 123.579 124.531 -0.952 RESID 88 (K): HA 4.753 4.753 4.579 0.174 RESID 88 (K): CA 51.898 51.898 54.508 -2.610 RESID 88 (K): CB 34.143 34.143 35.226 -1.083 RESID 88 (K): H 8.679 8.679 8.198 0.481 RESID 89 (V): N 119.787 119.787 121.322 -1.535 RESID 89 (V): HA 4.125 4.125 4.117 0.008 RESID 89 (V): CA 61.040 61.040 62.573 -1.533 RESID 89 (V): CB 30.341 30.341 31.850 -1.509 RESID 89 (V): H 8.454 8.454 8.545 -0.091 N HA C CA CB H RESID 3 (P): ----- 0.421 ----- -5.355 -4.761 ----- RESID 4 (R): 5.159 -0.170 ----- -2.002 -2.378 0.710 RESID 5 (G): 1.033 ----- ----- -2.238 ----- 0.039 RESID 6 (R): 2.272 -0.504 ----- -1.740 -3.072 -0.326 RESID 7 (Y): 1.367 -0.125 ----- -3.876 -3.341 -0.072 RESID 8 (G): -2.067 ----- ----- -2.463 ----- -0.140 RESID 9 (P): ----- -0.154 ----- -3.223 -2.640 ----- RESID 10 (P): ----- 0.026 ----- -2.719 -2.906 ----- RESID 11 (S): 3.774 -0.147 ----- -2.167 -3.070 -0.002 RESID 12 (R): 0.330 -0.257 ----- -2.652 -2.317 -0.250 RESID 13 (R): -0.249 ----- ----- ----- -2.656 -0.660 RESID 14 (S): 3.810 -0.071 ----- -3.257 -1.204 0.738 RESID 15 (E): -5.522 0.018 ----- -3.510 -1.588 -0.343 RESID 16 (N): 4.516 0.065 ----- -2.778 -5.697 0.302 RESID 17 (R): 3.144 0.481 ----- -2.330 -2.406 -0.131 RESID 18 (V): -2.038 -0.158 ----- -3.030 -3.503 0.211 RESID 19 (V): 2.683 0.333 ----- -2.623 -3.861 0.556 RESID 20 (V): 3.019 0.705 ----- -4.305 -2.075 -0.142 RESID 21 (S): -0.552 -0.309 ----- -1.694 -3.155 0.631 RESID 22 (G): 0.440 ----- ----- -2.776 ----- -0.100 RESID 23 (L): -2.094 -0.668 ----- -2.595 -3.244 1.115 RESID 24 (P): ----- ----- ----- ----- -3.004 ----- RESID 25 (P): ----- -0.150 ----- -1.337 -2.613 ----- RESID 26 (S): -7.984 -0.386 ----- -1.706 -2.513 -0.381 RESID 27 (G): -0.378 ----- ----- -0.638 ----- 0.596 RESID 28 (S): 7.596 0.130 ----- -1.588 -0.697 0.273 RESID 29 (W): -2.719 -0.506 ----- -1.733 -3.632 0.595 RESID 30 (Q): 3.188 -0.777 ----- -2.533 -2.578 0.273 RESID 31 (D): 0.590 -0.202 ----- -2.596 -0.855 -0.598 RESID 32 (L): 0.189 -0.139 ----- -2.837 -2.650 -0.198 RESID 33 (K): 1.750 -0.537 ----- -1.405 -2.712 0.183 RESID 34 (D): -0.498 -0.211 ----- -1.359 -3.550 0.451 RESID 35 (H): 3.018 -0.521 ----- -1.523 -0.744 0.152 RESID 36 (M): -7.308 0.061 ----- -5.800 -1.434 -1.023 RESID 37 (R): 0.654 0.666 ----- -2.765 -1.210 -0.282 RESID 38 (E): -1.945 -0.132 ----- -3.184 -2.232 -0.208 RESID 39 (A): 1.277 -0.769 ----- -2.111 -2.152 0.183 RESID 40 (G): -3.906 ----- ----- -3.499 ----- -0.688 RESID 41 (D): -5.493 -0.336 ----- 0.205 -4.926 -0.460 RESID 42 (V): 7.098 0.088 ----- -2.010 -2.065 0.084 RESID 43 (C): -2.605 0.203 ----- -3.800 -2.819 0.028 RESID 44 (Y): 0.213 0.058 ----- -2.744 0.451 -0.256 RESID 45 (A): -0.035 0.800 ----- -3.643 -1.222 -0.567 RESID 46 (D): -4.535 -0.204 ----- -3.400 -2.306 0.261 RESID 47 (V): -5.715 -0.011 ----- -2.847 -2.529 -0.419 RESID 48 (Y): 3.038 -0.039 ----- -2.705 -3.328 0.953 RESID 49 (R): -3.854 -0.075 ----- -1.812 -2.441 -0.288 RESID 50 (D): -2.240 -0.189 ----- -3.071 -4.915 -0.029 RESID 51 (G): 1.202 ----- ----- -2.085 ----- -0.523 RESID 52 (T): -0.256 0.585 ----- -2.258 -2.736 0.789 RESID 53 (G): -1.573 ----- ----- -0.781 ----- 0.695 RESID 54 (V): -4.052 0.763 ----- -3.409 -1.484 0.672 RESID 55 (V): -5.021 -0.129 ----- -2.226 -3.206 -0.400 RESID 56 (E): 2.440 -0.069 ----- -4.025 -4.879 0.059 RESID 57 (F): -0.919 0.142 ----- -1.593 -3.218 -0.605 RESID 58 (V): 7.210 -0.518 ----- 0.340 -2.962 -0.454 RESID 59 (R): 0.232 0.180 ----- -3.005 -3.662 1.895 RESID 60 (K): 4.791 -0.464 ----- -1.971 -2.864 0.111 RESID 61 (E): -1.628 -0.091 ----- -3.436 -3.031 0.952 RESID 62 (D): 1.377 -0.237 ----- -4.065 -3.392 -1.705 RESID 63 (M): -0.117 -0.342 ----- -2.494 -1.715 -1.119 RESID 64 (T): -1.198 -0.259 ----- -3.428 -2.947 -0.494 RESID 65 (Y): -0.145 -0.079 ----- -2.686 -2.470 -0.808 RESID 66 (A): -0.898 -0.233 ----- -2.235 -1.476 0.002 RESID 67 (V): -1.125 -0.371 ----- -1.190 -2.069 0.047 RESID 68 (R): -0.444 -0.336 ----- 0.281 -2.795 -0.154 RESID 69 (K): -1.098 -0.218 ----- -2.011 -3.021 0.690 RESID 70 (L): -4.703 0.125 ----- -3.965 -4.717 0.094 RESID 71 (D): -1.775 -0.156 ----- -0.172 -2.873 -0.759 RESID 72 (N): 4.130 0.090 ----- -2.544 -2.604 0.720 RESID 73 (T): -4.218 0.033 ----- -2.476 -2.087 -0.666 RESID 74 (K): -1.418 -1.328 ----- -2.549 -4.418 -0.118 RESID 75 (F): 12.275 0.643 ----- -3.218 -1.962 0.922 RESID 76 (R): 0.216 0.257 ----- -4.157 0.415 0.161 RESID 77 (S): 3.578 -0.366 ----- -2.899 -1.392 0.612 RESID 78 (H): -4.142 -0.022 ----- -2.823 -5.903 0.780 RESID 79 (E): -2.158 0.097 ----- -2.969 -2.003 -0.981 RESID 80 (G): -0.034 ----- ----- -3.050 ----- 0.059 RESID 81 (E): 0.178 -0.186 ----- -1.775 -1.277 -1.328 RESID 82 (T): 4.644 0.442 ----- -3.038 -2.393 0.239 RESID 83 (A): -0.080 -0.492 ----- -1.371 -0.642 0.018 RESID 84 (Y): 3.552 -0.766 ----- 0.483 -4.417 0.381 RESID 85 (I): 1.741 -0.184 ----- -1.850 -4.234 -0.884 RESID 86 (R): -3.951 0.438 ----- -5.167 -5.233 -0.229 RESID 87 (V): -2.965 -0.253 ----- -1.640 -0.993 0.446 RESID 88 (K): -0.952 0.174 ----- -2.610 -1.083 0.481 RESID 89 (V): -1.535 0.008 ----- -1.533 -1.509 -0.091 DATA CS_STAT_INFO N RMS: 3.491 ppm Count: 82 Average Difference: 0.005 +/- 3.513 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 78 Average Difference: 0.088 +/- 0.377 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: 2.754 ppm Count: 86 Average Difference: 2.498 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 2.962 ppm Count: 80 Average Difference: 2.675 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 82 Average Difference: -0.003 +/- 0.602 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.693 -0.160 RESID 2 (A): CA 47.885 47.885 51.456 -3.571 RESID 2 (A): CB 15.622 15.622 20.121 -4.499 RESID 3 (P): HA 4.826 4.826 4.581 0.245 RESID 3 (P): CA 58.309 58.309 62.716 -4.407 RESID 3 (P): CB 27.792 27.792 32.275 -4.482 RESID 4 (R): N 121.678 121.678 120.486 1.192 RESID 4 (R): HA 4.221 4.221 4.574 -0.353 RESID 4 (R): CA 53.575 53.575 55.908 -2.333 RESID 4 (R): CB 28.467 28.467 31.730 -3.263 RESID 4 (R): H 8.483 8.483 8.555 -0.072 RESID 5 (G): N 109.928 109.928 114.009 -4.081 RESID 5 (G): CA 42.668 42.668 45.394 -2.726 RESID 5 (G): H 8.344 8.344 8.576 -0.232 RESID 6 (R): N 120.896 120.896 121.327 -0.431 RESID 6 (R): HA 4.142 4.142 4.623 -0.481 RESID 6 (R): CA 53.519 53.519 54.933 -1.414 RESID 6 (R): CB 28.218 28.218 31.180 -2.962 RESID 6 (R): H 8.144 8.144 8.355 -0.211 RESID 7 (Y): N 121.118 121.118 118.765 2.353 RESID 7 (Y): HA 4.560 4.560 4.593 -0.033 RESID 7 (Y): CA 54.805 54.805 57.718 -2.913 RESID 7 (Y): CB 36.504 36.504 40.125 -3.621 RESID 7 (Y): H 8.218 8.218 8.541 -0.323 RESID 8 (G): N 110.613 110.613 111.138 -0.525 RESID 8 (G): CA 41.905 41.905 44.152 -2.247 RESID 8 (G): H 8.021 8.021 8.180 -0.159 RESID 9 (P): HA 4.567 4.567 4.653 -0.086 RESID 9 (P): CA 58.800 58.800 61.541 -2.741 RESID 9 (P): CB 28.361 28.361 31.215 -2.854 RESID 10 (P): HA 4.364 4.364 4.557 -0.193 RESID 10 (P): CA 60.414 60.414 62.773 -2.359 RESID 10 (P): CB 29.467 29.467 30.313 -0.846 RESID 11 (S): N 116.042 116.042 118.162 -2.120 RESID 11 (S): HA 4.394 4.394 4.487 -0.093 RESID 11 (S): CA 55.641 55.641 58.312 -2.671 RESID 11 (S): CB 61.349 61.349 64.200 -2.850 RESID 11 (S): H 8.263 8.263 7.951 0.312 RESID 12 (R): N 123.432 123.432 120.828 2.604 RESID 12 (R): HA 4.289 4.289 4.477 -0.188 RESID 12 (R): CA 53.311 53.311 55.816 -2.505 RESID 12 (R): CB 28.726 28.726 31.944 -3.218 RESID 12 (R): H 8.317 8.317 8.490 -0.173 RESID 13 (R): N 119.550 119.550 120.524 -0.974 RESID 13 (R): CB 28.583 28.583 30.373 -1.790 RESID 13 (R): H 7.967 7.967 8.599 -0.632 RESID 14 (S): N 117.366 117.366 114.689 2.677 RESID 14 (S): HA 4.588 4.588 4.693 -0.105 RESID 14 (S): CA 54.505 54.505 57.582 -3.077 RESID 14 (S): CB 63.906 63.906 65.489 -1.583 RESID 14 (S): H 8.660 8.660 7.722 0.938 RESID 15 (E): N 116.212 116.212 120.867 -4.655 RESID 15 (E): HA 4.312 4.312 4.245 0.067 RESID 15 (E): CA 52.947 52.947 56.827 -3.880 RESID 15 (E): CB 27.107 27.107 28.698 -1.591 RESID 15 (E): H 8.472 8.472 8.840 -0.368 RESID 16 (N): N 120.295 120.295 114.475 5.820 RESID 16 (N): HA 4.997 4.997 4.847 0.150 RESID 16 (N): CA 49.931 49.931 52.548 -2.617 RESID 16 (N): CB 34.311 34.311 40.156 -5.845 RESID 16 (N): H 8.326 8.326 7.473 0.853 RESID 17 (R): N 123.774 123.774 120.971 2.803 RESID 17 (R): HA 5.269 5.269 4.620 0.649 RESID 17 (R): CA 52.840 52.840 55.361 -2.521 RESID 17 (R): CB 31.422 31.422 32.895 -1.474 RESID 17 (R): H 7.726 7.726 7.473 0.253 RESID 18 (V): N 117.634 117.634 120.370 -2.736 RESID 18 (V): HA 5.042 5.042 5.238 -0.196 RESID 18 (V): CA 56.090 56.090 59.522 -3.432 RESID 18 (V): CB 31.746 31.746 35.422 -3.676 RESID 18 (V): H 9.197 9.197 7.960 1.237 RESID 19 (V): N 119.956 119.956 114.497 5.459 RESID 19 (V): HA 4.925 4.925 4.680 0.245 RESID 19 (V): CA 57.771 57.771 59.285 -1.514 RESID 19 (V): CB 31.575 31.575 34.964 -3.389 RESID 19 (V): H 9.111 9.111 8.898 0.213 RESID 20 (V): N 125.976 125.976 118.788 7.188 RESID 20 (V): HA 5.369 5.369 5.116 0.253 RESID 20 (V): CA 56.514 56.514 60.073 -3.559 RESID 20 (V): CB 32.047 32.047 35.564 -3.517 RESID 20 (V): H 8.678 8.678 8.425 0.253 RESID 21 (S): N 117.905 117.905 116.305 1.600 RESID 21 (S): HA 5.075 5.075 5.312 -0.237 RESID 21 (S): CA 54.228 54.228 56.173 -1.945 RESID 21 (S): CB 63.312 63.312 66.489 -3.176 RESID 21 (S): H 8.917 8.917 8.868 0.049 RESID 22 (G): N 108.144 108.144 107.512 0.632 RESID 22 (G): CA 42.465 42.465 44.844 -2.380 RESID 22 (G): H 8.079 8.079 8.652 -0.573 RESID 23 (L): N 119.379 119.379 122.534 -3.155 RESID 23 (L): HA 3.423 3.423 4.091 -0.668 RESID 23 (L): CA 50.873 50.873 52.606 -1.733 RESID 23 (L): CB 38.078 38.078 40.019 -1.940 RESID 23 (L): H 8.485 8.485 7.212 1.273 RESID 24 (P): CB 27.899 27.899 31.212 -3.313 RESID 25 (P): HA 4.258 4.258 4.412 -0.154 RESID 25 (P): CA 62.759 62.759 63.992 -1.234 RESID 25 (P): CB 29.229 29.229 31.776 -2.547 RESID 26 (S): N 106.249 106.249 113.854 -7.605 RESID 26 (S): HA 4.319 4.319 4.616 -0.297 RESID 26 (S): CA 55.722 55.722 57.741 -2.019 RESID 26 (S): CB 61.171 61.171 63.174 -2.003 RESID 26 (S): H 7.309 7.309 8.041 -0.732 RESID 27 (G): N 107.883 107.883 108.451 -0.568 RESID 27 (G): CA 44.204 44.204 44.599 -0.396 RESID 27 (G): H 8.075 8.075 7.578 0.497 RESID 28 (S): N 123.917 123.917 119.896 4.021 RESID 28 (S): HA 4.903 4.903 4.762 0.141 RESID 28 (S): CA 53.260 53.260 55.815 -2.555 RESID 28 (S): CB 64.609 64.609 66.124 -1.515 RESID 28 (S): H 9.021 9.021 8.511 0.510 RESID 29 (W): N 120.079 120.079 120.881 -0.802 RESID 29 (W): HA 4.024 4.024 4.503 -0.479 RESID 29 (W): CA 58.064 58.064 59.544 -1.480 RESID 29 (W): CB 25.222 25.222 28.719 -3.497 RESID 29 (W): H 9.042 9.042 8.356 0.686 RESID 30 (Q): N 123.085 123.085 120.907 2.178 RESID 30 (Q): HA 3.194 3.194 4.020 -0.826 RESID 30 (Q): CA 56.966 56.966 58.880 -1.914 RESID 30 (Q): CB 24.684 24.684 27.673 -2.989 RESID 30 (Q): H 7.587 7.587 7.887 -0.300 RESID 31 (D): N 120.127 120.127 119.979 0.148 RESID 31 (D): HA 4.150 4.150 4.306 -0.156 RESID 31 (D): CA 54.335 54.335 56.979 -2.644 RESID 31 (D): CB 39.272 39.272 39.967 -0.695 RESID 31 (D): H 7.697 7.697 8.355 -0.658 RESID 32 (L): N 122.010 122.010 121.313 0.697 RESID 32 (L): HA 4.205 4.205 4.315 -0.110 RESID 32 (L): CA 55.539 55.539 58.247 -2.708 RESID 32 (L): CB 39.001 39.001 41.645 -2.644 RESID 32 (L): H 8.260 8.260 8.279 -0.019 RESID 33 (K): N 120.333 120.333 119.373 0.960 RESID 33 (K): HA 3.512 3.512 4.052 -0.540 RESID 33 (K): CA 58.485 58.485 59.657 -1.172 RESID 33 (K): CB 29.639 29.639 32.390 -2.751 RESID 33 (K): H 8.506 8.506 8.283 0.223 RESID 34 (D): N 117.666 117.666 115.962 1.704 RESID 34 (D): HA 4.283 4.283 4.553 -0.270 RESID 34 (D): CA 54.882 54.882 56.371 -1.489 RESID 34 (D): CB 37.540 37.540 41.043 -3.503 RESID 34 (D): H 8.353 8.353 8.235 0.118 RESID 35 (H): N 119.654 119.654 118.666 0.988 RESID 35 (H): HA 4.107 4.107 4.581 -0.474 RESID 35 (H): CA 57.324 57.324 58.258 -0.934 RESID 35 (H): CB 30.265 30.265 31.119 -0.854 RESID 35 (H): H 7.943 7.943 7.776 0.167 RESID 36 (M): N 111.628 111.628 120.465 -8.837 RESID 36 (M): HA 4.572 4.572 4.635 -0.063 RESID 36 (M): CA 52.172 52.172 56.062 -3.890 RESID 36 (M): CB 31.060 31.060 31.630 -0.570 RESID 36 (M): H 7.812 7.812 8.635 -0.823 RESID 37 (R): N 119.419 119.419 121.577 -2.158 RESID 37 (R): HA 4.633 4.633 4.648 -0.015 RESID 37 (R): CA 55.407 55.407 56.180 -0.773 RESID 37 (R): CB 27.001 27.001 31.367 -4.366 RESID 37 (R): H 7.929 7.929 8.530 -0.601 RESID 38 (E): N 118.450 118.450 122.502 -4.052 RESID 38 (E): HA 3.987 3.987 4.151 -0.164 RESID 38 (E): CA 55.587 55.587 58.876 -3.289 RESID 38 (E): CB 27.457 27.457 29.461 -2.004 RESID 38 (E): H 7.524 7.524 7.855 -0.331 RESID 39 (A): N 118.496 118.496 117.906 0.590 RESID 39 (A): HA 3.979 3.979 4.710 -0.731 RESID 39 (A): CA 50.226 50.226 53.169 -2.943 RESID 39 (A): CB 17.657 17.657 19.735 -2.078 RESID 39 (A): H 7.958 7.958 8.277 -0.319 RESID 40 (G): N 101.970 101.970 105.073 -3.103 RESID 40 (G): CA 41.520 41.520 44.129 -2.609 RESID 40 (G): H 7.172 7.172 7.641 -0.469 RESID 41 (D): N 116.412 116.412 121.960 -5.548 RESID 41 (D): HA 4.451 4.451 4.695 -0.244 RESID 41 (D): CA 53.248 53.248 54.982 -1.734 RESID 41 (D): CB 38.386 38.386 42.108 -3.722 RESID 41 (D): H 7.917 7.917 8.171 -0.254 RESID 42 (V): N 128.043 128.043 121.857 6.186 RESID 42 (V): HA 4.026 4.026 3.872 0.154 RESID 42 (V): CA 58.823 58.823 61.070 -2.247 RESID 42 (V): CB 31.944 31.944 33.475 -1.531 RESID 42 (V): H 8.366 8.366 8.112 0.254 RESID 43 (C): N 122.686 122.686 125.560 -2.874 RESID 43 (C): HA 4.779 4.779 4.688 0.091 RESID 43 (C): CA 54.138 54.138 57.860 -3.722 RESID 43 (C): CB 26.655 26.655 29.552 -2.897 RESID 43 (C): H 8.800 8.800 8.565 0.235 RESID 44 (Y): N 122.582 122.582 120.832 1.750 RESID 44 (Y): HA 4.436 4.436 4.601 -0.165 RESID 44 (Y): CA 55.788 55.788 58.199 -2.411 RESID 44 (Y): CB 39.803 39.803 41.554 -1.751 RESID 44 (Y): H 7.420 7.420 7.684 -0.264 RESID 45 (A): N 127.108 127.108 128.513 -1.405 RESID 45 (A): HA 4.941 4.941 4.580 0.361 RESID 45 (A): CA 48.035 48.035 51.302 -3.267 RESID 45 (A): CB 20.239 20.239 22.052 -1.813 RESID 45 (A): H 7.107 7.107 7.948 -0.841 RESID 46 (D): N 117.612 117.612 119.792 -2.180 RESID 46 (D): HA 4.623 4.623 4.759 -0.136 RESID 46 (D): CA 50.519 50.519 54.099 -3.580 RESID 46 (D): CB 41.793 41.793 44.454 -2.661 RESID 46 (D): H 8.463 8.463 8.403 0.060 RESID 47 (V): N 116.535 116.535 117.983 -1.448 RESID 47 (V): HA 4.246 4.246 4.091 0.155 RESID 47 (V): CA 58.057 58.057 60.794 -2.737 RESID 47 (V): CB 32.901 32.901 35.005 -2.104 RESID 47 (V): H 8.096 8.096 8.214 -0.118 RESID 48 (Y): N 124.428 124.428 115.969 8.459 RESID 48 (Y): HA 4.943 4.943 5.004 -0.061 RESID 48 (Y): CA 53.268 53.268 57.038 -3.770 RESID 48 (Y): CB 36.185 36.185 39.869 -3.684 RESID 48 (Y): H 8.673 8.673 7.327 1.346 RESID 49 (R): N 117.750 117.750 119.658 -1.908 RESID 49 (R): HA 4.189 4.189 3.921 0.269 RESID 49 (R): CA 55.114 55.114 58.285 -3.171 RESID 49 (R): CB 26.710 26.710 29.159 -2.449 RESID 49 (R): H 8.520 8.520 8.696 -0.176 RESID 50 (D): N 117.696 117.696 117.896 -0.200 RESID 50 (D): HA 4.580 4.580 4.583 -0.003 RESID 50 (D): CA 50.176 50.176 52.844 -2.668 RESID 50 (D): CB 37.905 37.905 44.272 -6.367 RESID 50 (D): H 7.960 7.960 7.898 0.062 RESID 51 (G): N 108.367 108.367 105.801 2.566 RESID 51 (G): CA 43.563 43.563 46.495 -2.932 RESID 51 (G): H 8.053 8.053 8.238 -0.185 RESID 52 (T): N 109.991 109.991 112.825 -2.834 RESID 52 (T): HA 5.497 5.497 5.016 0.481 RESID 52 (T): CA 57.040 57.040 59.867 -2.826 RESID 52 (T): CB 69.847 69.847 72.284 -2.437 RESID 52 (T): H 7.637 7.637 7.512 0.125 RESID 53 (G): N 105.727 105.727 106.360 -0.633 RESID 53 (G): CA 43.298 43.298 44.839 -1.541 RESID 53 (G): H 8.801 8.801 8.297 0.504 RESID 54 (V): N 117.327 117.327 120.169 -2.842 RESID 54 (V): HA 5.357 5.357 4.615 0.742 RESID 54 (V): CA 56.820 56.820 60.556 -3.736 RESID 54 (V): CB 33.723 33.723 34.479 -0.756 RESID 54 (V): H 8.585 8.585 8.806 -0.221 RESID 55 (V): N 120.925 120.925 127.391 -6.466 RESID 55 (V): HA 4.631 4.631 4.783 -0.152 RESID 55 (V): CA 57.980 57.980 60.022 -2.042 RESID 55 (V): CB 32.788 32.788 34.689 -1.901 RESID 55 (V): H 8.475 8.475 9.098 -0.623 RESID 56 (E): N 123.932 123.932 119.592 4.340 RESID 56 (E): HA 4.998 4.998 4.772 0.226 RESID 56 (E): CA 51.359 51.359 55.636 -4.277 RESID 56 (E): CB 29.074 29.074 33.646 -4.572 RESID 56 (E): H 8.896 8.896 8.333 0.563 RESID 57 (F): N 120.441 120.441 122.951 -2.510 RESID 57 (F): HA 4.989 4.989 5.028 -0.039 RESID 57 (F): CA 55.075 55.075 57.028 -1.953 RESID 57 (F): CB 39.280 39.280 40.601 -1.321 RESID 57 (F): H 8.549 8.549 8.734 -0.185 RESID 58 (V): N 125.263 125.263 119.677 5.586 RESID 58 (V): HA 3.572 3.572 3.906 -0.334 RESID 58 (V): CA 64.393 64.393 65.349 -0.956 RESID 58 (V): CB 29.561 29.561 32.249 -2.688 RESID 58 (V): H 8.123 8.123 8.323 -0.200 RESID 59 (R): N 117.434 117.434 115.923 1.511 RESID 59 (R): HA 4.713 4.713 4.592 0.121 RESID 59 (R): CA 52.041 52.041 54.879 -2.838 RESID 59 (R): CB 29.608 29.608 33.095 -3.487 RESID 59 (R): H 9.504 9.504 7.600 1.904 RESID 60 (K): N 127.390 127.390 121.923 5.467 RESID 60 (K): HA 3.626 3.626 4.075 -0.449 RESID 60 (K): CA 57.425 57.425 59.774 -2.349 RESID 60 (K): CB 29.640 29.640 32.401 -2.761 RESID 60 (K): H 8.955 8.955 8.807 0.148 RESID 61 (E): N 117.610 117.610 119.298 -1.688 RESID 61 (E): HA 3.973 3.973 4.113 -0.140 RESID 61 (E): CA 56.872 56.872 59.709 -2.837 RESID 61 (E): CB 26.091 26.091 28.637 -2.546 RESID 61 (E): H 9.814 9.814 8.884 0.930 RESID 62 (D): N 121.439 121.439 120.420 1.019 RESID 62 (D): HA 4.349 4.349 4.547 -0.198 RESID 62 (D): CA 53.423 53.423 57.635 -4.212 RESID 62 (D): CB 37.270 37.270 40.651 -3.381 RESID 62 (D): H 6.760 6.760 8.519 -1.759 RESID 63 (M): N 120.225 120.225 119.975 0.250 RESID 63 (M): HA 3.070 3.070 3.540 -0.470 RESID 63 (M): CA 56.211 56.211 58.651 -2.440 RESID 63 (M): CB 30.414 30.414 32.093 -1.679 RESID 63 (M): H 6.863 6.863 8.237 -1.374 RESID 64 (T): N 113.874 113.874 114.821 -0.947 RESID 64 (T): HA 3.663 3.663 3.997 -0.334 RESID 64 (T): CA 63.733 63.733 66.595 -2.862 RESID 64 (T): CB 65.692 65.692 68.723 -3.031 RESID 64 (T): H 7.900 7.900 8.297 -0.397 RESID 65 (Y): N 122.573 122.573 123.923 -1.350 RESID 65 (Y): HA 4.005 4.005 4.034 -0.029 RESID 65 (Y): CA 58.450 58.450 61.543 -3.093 RESID 65 (Y): CB 35.698 35.698 38.227 -2.529 RESID 65 (Y): H 7.530 7.530 8.516 -0.986 RESID 66 (A): N 120.898 120.898 120.616 0.282 RESID 66 (A): HA 3.638 3.638 4.080 -0.442 RESID 66 (A): CA 53.022 53.022 55.298 -2.276 RESID 66 (A): CB 16.582 16.582 18.029 -1.447 RESID 66 (A): H 8.144 8.144 8.602 -0.458 RESID 67 (V): N 115.474 115.474 116.305 -0.831 RESID 67 (V): HA 3.316 3.316 3.798 -0.482 RESID 67 (V): CA 63.649 63.649 65.609 -1.960 RESID 67 (V): CB 29.462 29.462 31.746 -2.284 RESID 67 (V): H 7.602 7.602 7.636 -0.034 RESID 68 (R): N 116.635 116.635 115.117 1.518 RESID 68 (R): HA 4.042 4.042 4.364 -0.322 RESID 68 (R): CA 55.989 55.989 56.786 -0.797 RESID 68 (R): CB 28.452 28.452 30.679 -2.227 RESID 68 (R): H 7.531 7.531 7.531 -0.000 RESID 69 (K): N 115.566 115.566 117.737 -2.171 RESID 69 (K): HA 4.221 4.221 4.314 -0.093 RESID 69 (K): CA 53.569 53.569 56.525 -2.956 RESID 69 (K): CB 30.993 30.993 34.692 -3.699 RESID 69 (K): H 8.664 8.664 7.842 0.822 RESID 70 (L): N 114.943 114.943 121.205 -6.262 RESID 70 (L): HA 4.826 4.826 4.714 0.112 RESID 70 (L): CA 51.486 51.486 55.161 -3.675 RESID 70 (L): CB 39.265 39.265 43.075 -3.811 RESID 70 (L): H 8.164 8.164 8.275 -0.111 RESID 71 (D): N 119.864 119.864 119.865 -0.001 RESID 71 (D): HA 4.392 4.392 4.637 -0.245 RESID 71 (D): CA 54.184 54.184 53.928 0.256 RESID 71 (D): CB 39.463 39.463 42.789 -3.326 RESID 71 (D): H 6.910 6.910 7.748 -0.838 RESID 72 (N): N 123.602 123.602 116.053 7.549 RESID 72 (N): HA 4.681 4.681 4.651 0.030 RESID 72 (N): CA 51.702 51.702 54.510 -2.808 RESID 72 (N): CB 35.060 35.060 37.911 -2.851 RESID 72 (N): H 9.037 9.037 8.756 0.281 RESID 73 (T): N 105.063 105.063 108.791 -3.728 RESID 73 (T): HA 4.674 4.674 4.440 0.234 RESID 73 (T): CA 57.397 57.397 62.167 -4.770 RESID 73 (T): CB 70.412 70.412 70.573 -0.161 RESID 73 (T): H 7.187 7.187 7.925 -0.738 RESID 74 (K): N 120.141 120.141 121.288 -1.147 RESID 74 (K): HA 3.656 3.656 4.584 -0.928 RESID 74 (K): CA 53.833 53.833 57.434 -3.601 RESID 74 (K): CB 29.905 29.905 33.861 -3.955 RESID 74 (K): H 8.384 8.384 8.531 -0.147 RESID 75 (F): N 132.829 132.829 121.401 11.428 RESID 75 (F): HA 4.316 4.316 4.151 0.165 RESID 75 (F): CA 53.203 53.203 56.153 -2.950 RESID 75 (F): CB 40.456 40.456 42.485 -2.029 RESID 75 (F): H 9.243 9.243 8.543 0.700 RESID 76 (R): N 128.489 128.489 128.388 0.101 RESID 76 (R): HA 4.798 4.798 4.231 0.567 RESID 76 (R): CA 50.981 50.981 55.554 -4.573 RESID 76 (R): CB 30.374 30.374 29.883 0.492 RESID 76 (R): H 8.293 8.293 7.490 0.803 RESID 77 (S): N 120.971 120.971 118.902 2.069 RESID 77 (S): HA 4.278 4.278 4.642 -0.364 RESID 77 (S): CA 53.406 53.406 56.893 -3.487 RESID 77 (S): CB 63.802 63.802 66.149 -2.347 RESID 77 (S): H 9.107 9.107 8.324 0.783 RESID 78 (H): N 118.463 118.463 119.310 -0.847 RESID 78 (H): HA 4.375 4.375 4.540 -0.165 RESID 78 (H): CA 55.891 55.891 58.336 -2.445 RESID 78 (H): CB 24.239 24.239 30.358 -6.119 RESID 78 (H): H 9.696 9.696 8.936 0.760 RESID 79 (E): N 116.714 116.714 118.911 -2.197 RESID 79 (E): HA 4.343 4.343 4.344 -0.001 RESID 79 (E): CA 52.940 52.940 56.126 -3.186 RESID 79 (E): CB 27.513 27.513 29.648 -2.135 RESID 79 (E): H 7.053 7.053 7.691 -0.638 RESID 80 (G): N 108.106 108.106 106.997 1.109 RESID 80 (G): CA 42.637 42.637 45.380 -2.743 RESID 80 (G): H 7.835 7.835 8.281 -0.446 RESID 81 (E): N 119.017 119.017 118.375 0.642 RESID 81 (E): HA 4.334 4.334 4.927 -0.593 RESID 81 (E): CA 53.727 53.727 54.660 -0.933 RESID 81 (E): CB 29.478 29.478 31.113 -1.635 RESID 81 (E): H 7.067 7.067 7.875 -0.808 RESID 82 (T): N 114.312 114.312 110.504 3.808 RESID 82 (T): HA 5.771 5.771 5.154 0.617 RESID 82 (T): CA 56.694 56.694 60.250 -3.556 RESID 82 (T): CB 69.359 69.359 72.607 -3.248 RESID 82 (T): H 8.499 8.499 8.203 0.296 RESID 83 (A): N 123.125 123.125 125.930 -2.805 RESID 83 (A): HA 4.441 4.441 4.768 -0.327 RESID 83 (A): CA 49.097 49.097 50.753 -1.656 RESID 83 (A): CB 21.499 21.499 21.250 0.249 RESID 83 (A): H 8.674 8.674 8.766 -0.092 RESID 84 (Y): N 120.587 120.587 115.688 4.899 RESID 84 (Y): HA 4.973 4.973 5.651 -0.678 RESID 84 (Y): CA 55.900 55.900 55.699 0.202 RESID 84 (Y): CB 36.152 36.152 41.489 -5.338 RESID 84 (Y): H 8.708 8.708 8.249 0.459 RESID 85 (I): N 116.081 116.081 113.344 2.737 RESID 85 (I): HA 4.852 4.852 5.078 -0.226 RESID 85 (I): CA 56.929 56.929 58.773 -1.844 RESID 85 (I): CB 38.375 38.375 42.683 -4.308 RESID 85 (I): H 8.182 8.182 9.194 -1.012 RESID 86 (R): N 117.289 117.289 119.727 -2.438 RESID 86 (R): HA 5.237 5.237 4.856 0.381 RESID 86 (R): CA 49.147 49.147 54.371 -5.224 RESID 86 (R): CB 27.473 27.473 33.488 -6.015 RESID 86 (R): H 8.250 8.250 8.645 -0.395 RESID 87 (V): N 121.679 121.679 123.882 -2.203 RESID 87 (V): HA 4.633 4.633 4.950 -0.317 RESID 87 (V): CA 58.639 58.639 60.461 -1.822 RESID 87 (V): CB 32.629 32.629 34.352 -1.722 RESID 87 (V): H 8.983 8.983 8.507 0.476 RESID 88 (K): N 123.579 123.579 125.651 -2.072 RESID 88 (K): HA 4.753 4.753 4.585 0.168 RESID 88 (K): CA 51.898 51.898 54.199 -2.301 RESID 88 (K): CB 34.143 34.143 35.675 -1.532 RESID 88 (K): H 8.679 8.679 8.985 -0.306 RESID 89 (V): N 119.787 119.787 120.991 -1.204 RESID 89 (V): HA 4.125 4.125 4.045 0.080 RESID 89 (V): CA 61.040 61.040 62.994 -1.954 RESID 89 (V): CB 30.341 30.341 31.105 -0.764 RESID 89 (V): H 8.454 8.454 8.508 -0.054 N HA C CA CB H RESID 3 (P): ----- 0.245 ----- -4.407 -4.482 ----- RESID 4 (R): 1.192 -0.353 ----- -2.333 -3.263 -0.072 RESID 5 (G): -4.081 ----- ----- -2.726 ----- -0.232 RESID 6 (R): -0.431 -0.481 ----- -1.414 -2.962 -0.211 RESID 7 (Y): 2.353 -0.033 ----- -2.913 -3.621 -0.323 RESID 8 (G): -0.525 ----- ----- -2.247 ----- -0.159 RESID 9 (P): ----- -0.086 ----- -2.741 -2.854 ----- RESID 10 (P): ----- -0.193 ----- -2.359 -0.846 ----- RESID 11 (S): -2.120 -0.093 ----- -2.671 -2.850 0.312 RESID 12 (R): 2.604 -0.188 ----- -2.505 -3.218 -0.173 RESID 13 (R): -0.974 ----- ----- ----- -1.790 -0.632 RESID 14 (S): 2.677 -0.105 ----- -3.077 -1.583 0.938 RESID 15 (E): -4.655 0.067 ----- -3.880 -1.591 -0.368 RESID 16 (N): 5.820 0.150 ----- -2.617 -5.845 0.853 RESID 17 (R): 2.803 0.649 ----- -2.521 -1.474 0.253 RESID 18 (V): -2.736 -0.196 ----- -3.432 -3.676 1.237 RESID 19 (V): 5.459 0.245 ----- -1.514 -3.389 0.213 RESID 20 (V): 7.188 0.253 ----- -3.559 -3.517 0.253 RESID 21 (S): 1.600 -0.237 ----- -1.945 -3.176 0.049 RESID 22 (G): 0.632 ----- ----- -2.380 ----- -0.573 RESID 23 (L): -3.155 -0.668 ----- -1.733 -1.940 1.273 RESID 24 (P): ----- ----- ----- ----- -3.313 ----- RESID 25 (P): ----- -0.154 ----- -1.234 -2.547 ----- RESID 26 (S): -7.605 -0.297 ----- -2.019 -2.003 -0.732 RESID 27 (G): -0.568 ----- ----- -0.396 ----- 0.497 RESID 28 (S): 4.021 0.141 ----- -2.555 -1.515 0.510 RESID 29 (W): -0.802 -0.479 ----- -1.480 -3.497 0.686 RESID 30 (Q): 2.178 -0.826 ----- -1.914 -2.989 -0.300 RESID 31 (D): 0.148 -0.156 ----- -2.644 -0.695 -0.658 RESID 32 (L): 0.697 -0.110 ----- -2.708 -2.644 -0.019 RESID 33 (K): 0.960 -0.540 ----- -1.172 -2.751 0.223 RESID 34 (D): 1.704 -0.270 ----- -1.489 -3.503 0.118 RESID 35 (H): 0.988 -0.474 ----- -0.934 -0.854 0.167 RESID 36 (M): -8.837 -0.063 ----- -3.890 -0.570 -0.823 RESID 37 (R): -2.158 -0.015 ----- -0.773 -4.366 -0.601 RESID 38 (E): -4.052 -0.164 ----- -3.289 -2.004 -0.331 RESID 39 (A): 0.590 -0.731 ----- -2.943 -2.078 -0.319 RESID 40 (G): -3.103 ----- ----- -2.609 ----- -0.469 RESID 41 (D): -5.548 -0.244 ----- -1.734 -3.722 -0.254 RESID 42 (V): 6.186 0.154 ----- -2.247 -1.531 0.254 RESID 43 (C): -2.874 0.091 ----- -3.722 -2.897 0.235 RESID 44 (Y): 1.750 -0.165 ----- -2.411 -1.751 -0.264 RESID 45 (A): -1.405 0.361 ----- -3.267 -1.813 -0.841 RESID 46 (D): -2.180 -0.136 ----- -3.580 -2.661 0.060 RESID 47 (V): -1.448 0.155 ----- -2.737 -2.104 -0.118 RESID 48 (Y): 8.459 -0.061 ----- -3.770 -3.684 1.346 RESID 49 (R): -1.908 0.269 ----- -3.171 -2.449 -0.176 RESID 50 (D): -0.200 -0.003 ----- -2.668 -6.367 0.062 RESID 51 (G): 2.566 ----- ----- -2.932 ----- -0.185 RESID 52 (T): -2.834 0.481 ----- -2.826 -2.437 0.125 RESID 53 (G): -0.633 ----- ----- -1.541 ----- 0.504 RESID 54 (V): -2.842 0.742 ----- -3.736 -0.756 -0.221 RESID 55 (V): -6.466 -0.152 ----- -2.042 -1.901 -0.623 RESID 56 (E): 4.340 0.226 ----- -4.277 -4.572 0.563 RESID 57 (F): -2.510 -0.039 ----- -1.953 -1.321 -0.185 RESID 58 (V): 5.586 -0.334 ----- -0.956 -2.688 -0.200 RESID 59 (R): 1.511 0.121 ----- -2.838 -3.487 1.904 RESID 60 (K): 5.467 -0.449 ----- -2.349 -2.761 0.148 RESID 61 (E): -1.688 -0.140 ----- -2.837 -2.546 0.930 RESID 62 (D): 1.019 -0.198 ----- -4.212 -3.381 -1.759 RESID 63 (M): 0.250 -0.470 ----- -2.440 -1.679 -1.374 RESID 64 (T): -0.947 -0.334 ----- -2.862 -3.031 -0.397 RESID 65 (Y): -1.350 -0.029 ----- -3.093 -2.529 -0.986 RESID 66 (A): 0.282 -0.442 ----- -2.276 -1.447 -0.458 RESID 67 (V): -0.831 -0.482 ----- -1.960 -2.284 -0.034 RESID 68 (R): 1.518 -0.322 ----- -0.797 -2.227 -0.000 RESID 69 (K): -2.171 -0.093 ----- -2.956 -3.699 0.822 RESID 70 (L): -6.262 0.112 ----- -3.675 -3.811 -0.111 RESID 71 (D): -0.001 -0.245 ----- 0.256 -3.326 -0.838 RESID 72 (N): 7.549 0.030 ----- -2.808 -2.851 0.281 RESID 73 (T): -3.728 0.234 ----- -4.770 -0.161 -0.738 RESID 74 (K): -1.147 -0.928 ----- -3.601 -3.955 -0.147 RESID 75 (F): 11.428 0.165 ----- -2.950 -2.029 0.700 RESID 76 (R): 0.101 0.567 ----- -4.573 0.492 0.803 RESID 77 (S): 2.069 -0.364 ----- -3.487 -2.347 0.783 RESID 78 (H): -0.847 -0.165 ----- -2.445 -6.119 0.760 RESID 79 (E): -2.197 -0.001 ----- -3.186 -2.135 -0.638 RESID 80 (G): 1.109 ----- ----- -2.743 ----- -0.446 RESID 81 (E): 0.642 -0.593 ----- -0.933 -1.635 -0.808 RESID 82 (T): 3.808 0.617 ----- -3.556 -3.248 0.296 RESID 83 (A): -2.805 -0.327 ----- -1.656 0.249 -0.092 RESID 84 (Y): 4.899 -0.678 ----- 0.202 -5.338 0.459 RESID 85 (I): 2.737 -0.226 ----- -1.844 -4.308 -1.012 RESID 86 (R): -2.438 0.381 ----- -5.224 -6.015 -0.395 RESID 87 (V): -2.203 -0.317 ----- -1.822 -1.722 0.476 RESID 88 (K): -2.072 0.168 ----- -2.301 -1.532 -0.306 RESID 89 (V): -1.204 0.080 ----- -1.954 -0.764 -0.054 DATA CS_STAT_INFO N RMS: 3.594 ppm Count: 82 Average Difference: -0.102 +/- 3.615 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 78 Average Difference: 0.107 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.763 ppm Count: 86 Average Difference: 2.556 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 3.010 ppm Count: 80 Average Difference: 2.677 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 82 Average Difference: 0.019 +/- 0.628 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.720 -0.187 RESID 2 (A): CA 47.885 47.885 51.340 -3.455 RESID 2 (A): CB 15.622 15.622 19.397 -3.775 RESID 3 (P): HA 4.826 4.826 4.673 0.153 RESID 3 (P): CA 58.309 58.309 62.730 -4.421 RESID 3 (P): CB 27.792 27.792 32.573 -4.781 RESID 4 (R): N 121.678 121.678 117.104 4.574 RESID 4 (R): HA 4.221 4.221 4.482 -0.261 RESID 4 (R): CA 53.575 53.575 55.873 -2.298 RESID 4 (R): CB 28.467 28.467 32.967 -4.500 RESID 4 (R): H 8.483 8.483 8.423 0.060 RESID 5 (G): N 109.928 109.928 108.530 1.398 RESID 5 (G): CA 42.668 42.668 45.992 -3.324 RESID 5 (G): H 8.344 8.344 8.529 -0.185 RESID 6 (R): N 120.896 120.896 117.713 3.183 RESID 6 (R): HA 4.142 4.142 4.740 -0.598 RESID 6 (R): CA 53.519 53.519 55.710 -2.191 RESID 6 (R): CB 28.218 28.218 31.674 -3.456 RESID 6 (R): H 8.144 8.144 8.148 -0.004 RESID 7 (Y): N 121.118 121.118 121.944 -0.826 RESID 7 (Y): HA 4.560 4.560 4.659 -0.099 RESID 7 (Y): CA 54.805 54.805 58.282 -3.477 RESID 7 (Y): CB 36.504 36.504 41.092 -4.588 RESID 7 (Y): H 8.218 8.218 8.736 -0.518 RESID 8 (G): N 110.613 110.613 111.049 -0.436 RESID 8 (G): CA 41.905 41.905 44.947 -3.042 RESID 8 (G): H 8.021 8.021 7.259 0.762 RESID 9 (P): HA 4.567 4.567 4.694 -0.127 RESID 9 (P): CA 58.800 58.800 61.578 -2.778 RESID 9 (P): CB 28.361 28.361 31.827 -3.466 RESID 10 (P): HA 4.364 4.364 4.488 -0.124 RESID 10 (P): CA 60.414 60.414 62.830 -2.416 RESID 10 (P): CB 29.467 29.467 30.361 -0.894 RESID 11 (S): N 116.042 116.042 117.810 -1.768 RESID 11 (S): HA 4.394 4.394 4.758 -0.364 RESID 11 (S): CA 55.641 55.641 57.686 -2.045 RESID 11 (S): CB 61.349 61.349 65.900 -4.551 RESID 11 (S): H 8.263 8.263 8.260 0.003 RESID 12 (R): N 123.432 123.432 120.438 2.994 RESID 12 (R): HA 4.289 4.289 4.884 -0.595 RESID 12 (R): CA 53.311 53.311 54.892 -1.581 RESID 12 (R): CB 28.726 28.726 31.902 -3.176 RESID 12 (R): H 8.317 8.317 8.474 -0.157 RESID 13 (R): N 119.550 119.550 120.484 -0.934 RESID 13 (R): CB 28.583 28.583 31.368 -2.785 RESID 13 (R): H 7.967 7.967 8.738 -0.771 RESID 14 (S): N 117.366 117.366 113.155 4.211 RESID 14 (S): HA 4.588 4.588 4.678 -0.090 RESID 14 (S): CA 54.505 54.505 57.351 -2.846 RESID 14 (S): CB 63.906 63.906 65.326 -1.420 RESID 14 (S): H 8.660 8.660 7.976 0.684 RESID 15 (E): N 116.212 116.212 119.957 -3.745 RESID 15 (E): HA 4.312 4.312 4.195 0.117 RESID 15 (E): CA 52.947 52.947 57.012 -4.065 RESID 15 (E): CB 27.107 27.107 29.353 -2.246 RESID 15 (E): H 8.472 8.472 8.662 -0.190 RESID 16 (N): N 120.295 120.295 116.620 3.675 RESID 16 (N): HA 4.997 4.997 4.944 0.053 RESID 16 (N): CA 49.931 49.931 52.263 -2.332 RESID 16 (N): CB 34.311 34.311 39.253 -4.942 RESID 16 (N): H 8.326 8.326 8.043 0.283 RESID 17 (R): N 123.774 123.774 121.721 2.053 RESID 17 (R): HA 5.269 5.269 4.982 0.287 RESID 17 (R): CA 52.840 52.840 54.979 -2.139 RESID 17 (R): CB 31.422 31.422 34.006 -2.584 RESID 17 (R): H 7.726 7.726 7.706 0.020 RESID 18 (V): N 117.634 117.634 119.432 -1.798 RESID 18 (V): HA 5.042 5.042 5.119 -0.077 RESID 18 (V): CA 56.090 56.090 59.340 -3.250 RESID 18 (V): CB 31.746 31.746 35.500 -3.754 RESID 18 (V): H 9.197 9.197 8.835 0.362 RESID 19 (V): N 119.956 119.956 119.084 0.872 RESID 19 (V): HA 4.925 4.925 4.804 0.121 RESID 19 (V): CA 57.771 57.771 60.821 -3.050 RESID 19 (V): CB 31.575 31.575 35.620 -4.045 RESID 19 (V): H 9.111 9.111 8.787 0.324 RESID 20 (V): N 125.976 125.976 125.099 0.877 RESID 20 (V): HA 5.369 5.369 5.145 0.224 RESID 20 (V): CA 56.514 56.514 60.290 -3.776 RESID 20 (V): CB 32.047 32.047 34.922 -2.876 RESID 20 (V): H 8.678 8.678 8.864 -0.186 RESID 21 (S): N 117.905 117.905 117.452 0.453 RESID 21 (S): HA 5.075 5.075 5.136 -0.061 RESID 21 (S): CA 54.228 54.228 56.583 -2.355 RESID 21 (S): CB 63.312 63.312 66.341 -3.030 RESID 21 (S): H 8.917 8.917 8.811 0.106 RESID 22 (G): N 108.144 108.144 109.412 -1.268 RESID 22 (G): CA 42.465 42.465 45.413 -2.948 RESID 22 (G): H 8.079 8.079 8.635 -0.556 RESID 23 (L): N 119.379 119.379 121.252 -1.873 RESID 23 (L): HA 3.423 3.423 4.009 -0.586 RESID 23 (L): CA 50.873 50.873 53.820 -2.947 RESID 23 (L): CB 38.078 38.078 41.370 -3.292 RESID 23 (L): H 8.485 8.485 7.217 1.268 RESID 24 (P): CB 27.899 27.899 30.943 -3.044 RESID 25 (P): HA 4.258 4.258 4.338 -0.080 RESID 25 (P): CA 62.759 62.759 64.581 -1.822 RESID 25 (P): CB 29.229 29.229 31.745 -2.517 RESID 26 (S): N 106.249 106.249 112.466 -6.217 RESID 26 (S): HA 4.319 4.319 4.528 -0.209 RESID 26 (S): CA 55.722 55.722 57.767 -2.045 RESID 26 (S): CB 61.171 61.171 63.795 -2.624 RESID 26 (S): H 7.309 7.309 7.512 -0.203 RESID 27 (G): N 107.883 107.883 111.043 -3.160 RESID 27 (G): CA 44.204 44.204 44.669 -0.466 RESID 27 (G): H 8.075 8.075 7.531 0.544 RESID 28 (S): N 123.917 123.917 120.706 3.211 RESID 28 (S): HA 4.903 4.903 4.691 0.212 RESID 28 (S): CA 53.260 53.260 56.849 -3.589 RESID 28 (S): CB 64.609 64.609 65.904 -1.295 RESID 28 (S): H 9.021 9.021 8.024 0.997 RESID 29 (W): N 120.079 120.079 120.375 -0.296 RESID 29 (W): HA 4.024 4.024 4.417 -0.393 RESID 29 (W): CA 58.064 58.064 60.327 -2.263 RESID 29 (W): CB 25.222 25.222 28.337 -3.115 RESID 29 (W): H 9.042 9.042 8.594 0.448 RESID 30 (Q): N 123.085 123.085 120.321 2.764 RESID 30 (Q): HA 3.194 3.194 4.193 -0.999 RESID 30 (Q): CA 56.966 56.966 59.290 -2.324 RESID 30 (Q): CB 24.684 24.684 27.364 -2.680 RESID 30 (Q): H 7.587 7.587 7.676 -0.089 RESID 31 (D): N 120.127 120.127 120.498 -0.371 RESID 31 (D): HA 4.150 4.150 4.430 -0.280 RESID 31 (D): CA 54.335 54.335 57.223 -2.888 RESID 31 (D): CB 39.272 39.272 40.398 -1.126 RESID 31 (D): H 7.697 7.697 7.940 -0.243 RESID 32 (L): N 122.010 122.010 121.927 0.083 RESID 32 (L): HA 4.205 4.205 4.411 -0.206 RESID 32 (L): CA 55.539 55.539 58.424 -2.885 RESID 32 (L): CB 39.001 39.001 41.421 -2.420 RESID 32 (L): H 8.260 8.260 8.352 -0.092 RESID 33 (K): N 120.333 120.333 118.851 1.482 RESID 33 (K): HA 3.512 3.512 4.136 -0.624 RESID 33 (K): CA 58.485 58.485 58.863 -0.378 RESID 33 (K): CB 29.639 29.639 32.255 -2.616 RESID 33 (K): H 8.506 8.506 8.522 -0.016 RESID 34 (D): N 117.666 117.666 116.447 1.219 RESID 34 (D): HA 4.283 4.283 4.593 -0.310 RESID 34 (D): CA 54.882 54.882 56.633 -1.751 RESID 34 (D): CB 37.540 37.540 41.584 -4.044 RESID 34 (D): H 8.353 8.353 8.215 0.138 RESID 35 (H): N 119.654 119.654 120.763 -1.109 RESID 35 (H): HA 4.107 4.107 4.594 -0.487 RESID 35 (H): CA 57.324 57.324 58.059 -0.735 RESID 35 (H): CB 30.265 30.265 31.121 -0.856 RESID 35 (H): H 7.943 7.943 8.220 -0.277 RESID 36 (M): N 111.628 111.628 120.781 -9.153 RESID 36 (M): HA 4.572 4.572 4.197 0.375 RESID 36 (M): CA 52.172 52.172 55.515 -3.343 RESID 36 (M): CB 31.060 31.060 32.256 -1.196 RESID 36 (M): H 7.812 7.812 8.359 -0.547 RESID 37 (R): N 119.419 119.419 117.121 2.298 RESID 37 (R): HA 4.633 4.633 4.595 0.038 RESID 37 (R): CA 55.407 55.407 56.449 -1.042 RESID 37 (R): CB 27.001 27.001 30.777 -3.776 RESID 37 (R): H 7.929 7.929 8.048 -0.119 RESID 38 (E): N 118.450 118.450 122.593 -4.143 RESID 38 (E): HA 3.987 3.987 4.241 -0.254 RESID 38 (E): CA 55.587 55.587 58.097 -2.510 RESID 38 (E): CB 27.457 27.457 29.765 -2.308 RESID 38 (E): H 7.524 7.524 8.307 -0.783 RESID 39 (A): N 118.496 118.496 119.996 -1.500 RESID 39 (A): HA 3.979 3.979 4.550 -0.571 RESID 39 (A): CA 50.226 50.226 51.967 -1.740 RESID 39 (A): CB 17.657 17.657 19.730 -2.074 RESID 39 (A): H 7.958 7.958 8.071 -0.113 RESID 40 (G): N 101.970 101.970 104.293 -2.323 RESID 40 (G): CA 41.520 41.520 44.289 -2.769 RESID 40 (G): H 7.172 7.172 7.361 -0.189 RESID 41 (D): N 116.412 116.412 119.375 -2.963 RESID 41 (D): HA 4.451 4.451 4.864 -0.413 RESID 41 (D): CA 53.248 53.248 52.737 0.511 RESID 41 (D): CB 38.386 38.386 43.796 -5.410 RESID 41 (D): H 7.917 7.917 8.601 -0.684 RESID 42 (V): N 128.043 128.043 120.316 7.727 RESID 42 (V): HA 4.026 4.026 3.922 0.104 RESID 42 (V): CA 58.823 58.823 61.352 -2.529 RESID 42 (V): CB 31.944 31.944 34.833 -2.889 RESID 42 (V): H 8.366 8.366 7.873 0.493 RESID 43 (C): N 122.686 122.686 122.011 0.675 RESID 43 (C): HA 4.779 4.779 4.590 0.189 RESID 43 (C): CA 54.138 54.138 58.544 -4.407 RESID 43 (C): CB 26.655 26.655 30.076 -3.421 RESID 43 (C): H 8.800 8.800 8.889 -0.089 RESID 44 (Y): N 122.582 122.582 121.895 0.687 RESID 44 (Y): HA 4.436 4.436 4.469 -0.033 RESID 44 (Y): CA 55.788 55.788 58.530 -2.742 RESID 44 (Y): CB 39.803 39.803 40.066 -0.263 RESID 44 (Y): H 7.420 7.420 7.788 -0.368 RESID 45 (A): N 127.108 127.108 128.446 -1.338 RESID 45 (A): HA 4.941 4.941 4.565 0.376 RESID 45 (A): CA 48.035 48.035 51.136 -3.101 RESID 45 (A): CB 20.239 20.239 21.660 -1.421 RESID 45 (A): H 7.107 7.107 7.756 -0.649 RESID 46 (D): N 117.612 117.612 123.291 -5.679 RESID 46 (D): HA 4.623 4.623 4.703 -0.080 RESID 46 (D): CA 50.519 50.519 54.094 -3.575 RESID 46 (D): CB 41.793 41.793 44.799 -3.006 RESID 46 (D): H 8.463 8.463 8.491 -0.028 RESID 47 (V): N 116.535 116.535 122.074 -5.539 RESID 47 (V): HA 4.246 4.246 4.009 0.237 RESID 47 (V): CA 58.057 58.057 61.004 -2.947 RESID 47 (V): CB 32.901 32.901 35.119 -2.218 RESID 47 (V): H 8.096 8.096 8.401 -0.305 RESID 48 (Y): N 124.428 124.428 121.895 2.533 RESID 48 (Y): HA 4.943 4.943 5.028 -0.085 RESID 48 (Y): CA 53.268 53.268 56.257 -2.989 RESID 48 (Y): CB 36.185 36.185 39.818 -3.633 RESID 48 (Y): H 8.673 8.673 7.729 0.944 RESID 49 (R): N 117.750 117.750 119.970 -2.220 RESID 49 (R): HA 4.189 4.189 3.941 0.248 RESID 49 (R): CA 55.114 55.114 58.764 -3.650 RESID 49 (R): CB 26.710 26.710 29.925 -3.215 RESID 49 (R): H 8.520 8.520 8.964 -0.444 RESID 50 (D): N 117.696 117.696 117.376 0.320 RESID 50 (D): HA 4.580 4.580 4.605 -0.025 RESID 50 (D): CA 50.176 50.176 53.534 -3.358 RESID 50 (D): CB 37.905 37.905 42.584 -4.679 RESID 50 (D): H 7.960 7.960 7.778 0.182 RESID 51 (G): N 108.367 108.367 104.971 3.396 RESID 51 (G): CA 43.563 43.563 46.438 -2.875 RESID 51 (G): H 8.053 8.053 8.875 -0.822 RESID 52 (T): N 109.991 109.991 110.941 -0.950 RESID 52 (T): HA 5.497 5.497 5.131 0.366 RESID 52 (T): CA 57.040 57.040 60.352 -3.312 RESID 52 (T): CB 69.847 69.847 72.746 -2.899 RESID 52 (T): H 7.637 7.637 7.088 0.549 RESID 53 (G): N 105.727 105.727 106.400 -0.673 RESID 53 (G): CA 43.298 43.298 44.781 -1.483 RESID 53 (G): H 8.801 8.801 8.275 0.526 RESID 54 (V): N 117.327 117.327 119.766 -2.439 RESID 54 (V): HA 5.357 5.357 5.149 0.208 RESID 54 (V): CA 56.820 56.820 59.408 -2.588 RESID 54 (V): CB 33.723 33.723 35.128 -1.405 RESID 54 (V): H 8.585 8.585 8.947 -0.362 RESID 55 (V): N 120.925 120.925 124.338 -3.413 RESID 55 (V): HA 4.631 4.631 4.771 -0.140 RESID 55 (V): CA 57.980 57.980 60.967 -2.987 RESID 55 (V): CB 32.788 32.788 36.605 -3.817 RESID 55 (V): H 8.475 8.475 8.915 -0.440 RESID 56 (E): N 123.932 123.932 121.867 2.065 RESID 56 (E): HA 4.998 4.998 4.977 0.021 RESID 56 (E): CA 51.359 51.359 55.191 -3.832 RESID 56 (E): CB 29.074 29.074 33.599 -4.525 RESID 56 (E): H 8.896 8.896 8.598 0.298 RESID 57 (F): N 120.441 120.441 123.712 -3.271 RESID 57 (F): HA 4.989 4.989 4.916 0.073 RESID 57 (F): CA 55.075 55.075 56.804 -1.729 RESID 57 (F): CB 39.280 39.280 41.430 -2.150 RESID 57 (F): H 8.549 8.549 9.087 -0.538 RESID 58 (V): N 125.263 125.263 117.544 7.719 RESID 58 (V): HA 3.572 3.572 4.046 -0.474 RESID 58 (V): CA 64.393 64.393 64.201 0.192 RESID 58 (V): CB 29.561 29.561 32.305 -2.744 RESID 58 (V): H 8.123 8.123 8.054 0.069 RESID 59 (R): N 117.434 117.434 117.821 -0.387 RESID 59 (R): HA 4.713 4.713 4.758 -0.045 RESID 59 (R): CA 52.041 52.041 55.246 -3.205 RESID 59 (R): CB 29.608 29.608 33.082 -3.474 RESID 59 (R): H 9.504 9.504 7.636 1.868 RESID 60 (K): N 127.390 127.390 123.679 3.711 RESID 60 (K): HA 3.626 3.626 4.031 -0.405 RESID 60 (K): CA 57.425 57.425 59.430 -2.005 RESID 60 (K): CB 29.640 29.640 32.451 -2.811 RESID 60 (K): H 8.955 8.955 8.903 0.052 RESID 61 (E): N 117.610 117.610 119.386 -1.776 RESID 61 (E): HA 3.973 3.973 4.109 -0.136 RESID 61 (E): CA 56.872 56.872 60.340 -3.468 RESID 61 (E): CB 26.091 26.091 29.112 -3.021 RESID 61 (E): H 9.814 9.814 8.803 1.011 RESID 62 (D): N 121.439 121.439 120.373 1.066 RESID 62 (D): HA 4.349 4.349 4.450 -0.101 RESID 62 (D): CA 53.423 53.423 57.503 -4.080 RESID 62 (D): CB 37.270 37.270 40.475 -3.205 RESID 62 (D): H 6.760 6.760 8.453 -1.693 RESID 63 (M): N 120.225 120.225 118.768 1.457 RESID 63 (M): HA 3.070 3.070 3.276 -0.206 RESID 63 (M): CA 56.211 56.211 58.908 -2.697 RESID 63 (M): CB 30.414 30.414 32.657 -2.243 RESID 63 (M): H 6.863 6.863 8.191 -1.328 RESID 64 (T): N 113.874 113.874 114.963 -1.089 RESID 64 (T): HA 3.663 3.663 3.881 -0.218 RESID 64 (T): CA 63.733 63.733 66.753 -3.020 RESID 64 (T): CB 65.692 65.692 68.580 -2.888 RESID 64 (T): H 7.900 7.900 8.303 -0.403 RESID 65 (Y): N 122.573 122.573 122.831 -0.258 RESID 65 (Y): HA 4.005 4.005 4.038 -0.033 RESID 65 (Y): CA 58.450 58.450 61.957 -3.507 RESID 65 (Y): CB 35.698 35.698 38.170 -2.472 RESID 65 (Y): H 7.530 7.530 8.443 -0.913 RESID 66 (A): N 120.898 120.898 120.734 0.164 RESID 66 (A): HA 3.638 3.638 4.158 -0.520 RESID 66 (A): CA 53.022 53.022 55.182 -2.160 RESID 66 (A): CB 16.582 16.582 18.012 -1.430 RESID 66 (A): H 8.144 8.144 7.847 0.297 RESID 67 (V): N 115.474 115.474 116.168 -0.694 RESID 67 (V): HA 3.316 3.316 3.834 -0.518 RESID 67 (V): CA 63.649 63.649 64.882 -1.233 RESID 67 (V): CB 29.462 29.462 30.933 -1.471 RESID 67 (V): H 7.602 7.602 7.749 -0.147 RESID 68 (R): N 116.635 116.635 118.382 -1.747 RESID 68 (R): HA 4.042 4.042 4.299 -0.257 RESID 68 (R): CA 55.989 55.989 57.267 -1.278 RESID 68 (R): CB 28.452 28.452 31.178 -2.726 RESID 68 (R): H 7.531 7.531 7.768 -0.237 RESID 69 (K): N 115.566 115.566 116.801 -1.235 RESID 69 (K): HA 4.221 4.221 4.399 -0.178 RESID 69 (K): CA 53.569 53.569 57.023 -3.454 RESID 69 (K): CB 30.993 30.993 33.244 -2.251 RESID 69 (K): H 8.664 8.664 8.284 0.380 RESID 70 (L): N 114.943 114.943 120.017 -5.074 RESID 70 (L): HA 4.826 4.826 4.600 0.226 RESID 70 (L): CA 51.486 51.486 54.716 -3.230 RESID 70 (L): CB 39.265 39.265 42.952 -3.687 RESID 70 (L): H 8.164 8.164 7.869 0.295 RESID 71 (D): N 119.864 119.864 118.943 0.921 RESID 71 (D): HA 4.392 4.392 4.618 -0.226 RESID 71 (D): CA 54.184 54.184 53.894 0.290 RESID 71 (D): CB 39.463 39.463 42.201 -2.738 RESID 71 (D): H 6.910 6.910 7.833 -0.923 RESID 72 (N): N 123.602 123.602 118.438 5.164 RESID 72 (N): HA 4.681 4.681 4.706 -0.025 RESID 72 (N): CA 51.702 51.702 54.603 -2.901 RESID 72 (N): CB 35.060 35.060 38.254 -3.194 RESID 72 (N): H 9.037 9.037 8.551 0.486 RESID 73 (T): N 105.063 105.063 109.101 -4.038 RESID 73 (T): HA 4.674 4.674 4.656 0.018 RESID 73 (T): CA 57.397 57.397 60.999 -3.602 RESID 73 (T): CB 70.412 70.412 70.855 -0.443 RESID 73 (T): H 7.187 7.187 7.748 -0.561 RESID 74 (K): N 120.141 120.141 120.789 -0.648 RESID 74 (K): HA 3.656 3.656 5.068 -1.412 RESID 74 (K): CA 53.833 53.833 55.113 -1.280 RESID 74 (K): CB 29.905 29.905 34.873 -4.968 RESID 74 (K): H 8.384 8.384 8.451 -0.067 RESID 75 (F): N 132.829 132.829 122.143 10.686 RESID 75 (F): HA 4.316 4.316 4.472 -0.156 RESID 75 (F): CA 53.203 53.203 56.117 -2.914 RESID 75 (F): CB 40.456 40.456 42.954 -2.498 RESID 75 (F): H 9.243 9.243 8.840 0.403 RESID 76 (R): N 128.489 128.489 126.010 2.479 RESID 76 (R): HA 4.798 4.798 4.772 0.026 RESID 76 (R): CA 50.981 50.981 54.520 -3.539 RESID 76 (R): CB 30.374 30.374 31.698 -1.324 RESID 76 (R): H 8.293 8.293 7.734 0.559 RESID 77 (S): N 120.971 120.971 119.089 1.882 RESID 77 (S): HA 4.278 4.278 4.439 -0.161 RESID 77 (S): CA 53.406 53.406 57.890 -4.484 RESID 77 (S): CB 63.802 63.802 64.248 -0.446 RESID 77 (S): H 9.107 9.107 8.790 0.317 RESID 78 (H): N 118.463 118.463 120.279 -1.816 RESID 78 (H): HA 4.375 4.375 4.311 0.064 RESID 78 (H): CA 55.891 55.891 58.028 -2.137 RESID 78 (H): CB 24.239 24.239 29.243 -5.004 RESID 78 (H): H 9.696 9.696 8.399 1.297 RESID 79 (E): N 116.714 116.714 119.554 -2.840 RESID 79 (E): HA 4.343 4.343 4.236 0.107 RESID 79 (E): CA 52.940 52.940 55.906 -2.966 RESID 79 (E): CB 27.513 27.513 28.605 -1.092 RESID 79 (E): H 7.053 7.053 7.826 -0.773 RESID 80 (G): N 108.106 108.106 108.658 -0.552 RESID 80 (G): CA 42.637 42.637 45.704 -3.067 RESID 80 (G): H 7.835 7.835 7.934 -0.099 RESID 81 (E): N 119.017 119.017 118.122 0.895 RESID 81 (E): HA 4.334 4.334 4.698 -0.364 RESID 81 (E): CA 53.727 53.727 54.699 -0.972 RESID 81 (E): CB 29.478 29.478 31.386 -1.908 RESID 81 (E): H 7.067 7.067 7.551 -0.484 RESID 82 (T): N 114.312 114.312 111.859 2.453 RESID 82 (T): HA 5.771 5.771 5.202 0.569 RESID 82 (T): CA 56.694 56.694 60.309 -3.615 RESID 82 (T): CB 69.359 69.359 72.313 -2.954 RESID 82 (T): H 8.499 8.499 8.252 0.247 RESID 83 (A): N 123.125 123.125 125.440 -2.315 RESID 83 (A): HA 4.441 4.441 4.916 -0.475 RESID 83 (A): CA 49.097 49.097 50.377 -1.280 RESID 83 (A): CB 21.499 21.499 21.917 -0.418 RESID 83 (A): H 8.674 8.674 8.477 0.197 RESID 84 (Y): N 120.587 120.587 118.238 2.349 RESID 84 (Y): HA 4.973 4.973 5.495 -0.522 RESID 84 (Y): CA 55.900 55.900 56.221 -0.321 RESID 84 (Y): CB 36.152 36.152 39.337 -3.185 RESID 84 (Y): H 8.708 8.708 8.415 0.293 RESID 85 (I): N 116.081 116.081 114.358 1.723 RESID 85 (I): HA 4.852 4.852 5.046 -0.194 RESID 85 (I): CA 56.929 56.929 58.376 -1.446 RESID 85 (I): CB 38.375 38.375 42.389 -4.014 RESID 85 (I): H 8.182 8.182 8.978 -0.796 RESID 86 (R): N 117.289 117.289 119.354 -2.065 RESID 86 (R): HA 5.237 5.237 4.789 0.448 RESID 86 (R): CA 49.147 49.147 53.996 -4.849 RESID 86 (R): CB 27.473 27.473 34.104 -6.631 RESID 86 (R): H 8.250 8.250 8.377 -0.127 RESID 87 (V): N 121.679 121.679 122.780 -1.101 RESID 87 (V): HA 4.633 4.633 5.074 -0.441 RESID 87 (V): CA 58.639 58.639 60.858 -2.219 RESID 87 (V): CB 32.629 32.629 33.522 -0.893 RESID 87 (V): H 8.983 8.983 8.652 0.331 RESID 88 (K): N 123.579 123.579 126.540 -2.961 RESID 88 (K): HA 4.753 4.753 4.674 0.079 RESID 88 (K): CA 51.898 51.898 54.725 -2.827 RESID 88 (K): CB 34.143 34.143 36.091 -1.948 RESID 88 (K): H 8.679 8.679 8.857 -0.178 RESID 89 (V): N 119.787 119.787 121.458 -1.671 RESID 89 (V): HA 4.125 4.125 3.916 0.209 RESID 89 (V): CA 61.040 61.040 62.260 -1.220 RESID 89 (V): CB 30.341 30.341 32.100 -1.759 RESID 89 (V): H 8.454 8.454 8.459 -0.005 N HA C CA CB H RESID 3 (P): ----- 0.153 ----- -4.421 -4.781 ----- RESID 4 (R): 4.574 -0.261 ----- -2.298 -4.500 0.060 RESID 5 (G): 1.398 ----- ----- -3.324 ----- -0.185 RESID 6 (R): 3.183 -0.598 ----- -2.191 -3.456 -0.004 RESID 7 (Y): -0.826 -0.099 ----- -3.477 -4.588 -0.518 RESID 8 (G): -0.436 ----- ----- -3.042 ----- 0.762 RESID 9 (P): ----- -0.127 ----- -2.778 -3.466 ----- RESID 10 (P): ----- -0.124 ----- -2.416 -0.894 ----- RESID 11 (S): -1.768 -0.364 ----- -2.045 -4.551 0.003 RESID 12 (R): 2.994 -0.595 ----- -1.581 -3.176 -0.157 RESID 13 (R): -0.934 ----- ----- ----- -2.785 -0.771 RESID 14 (S): 4.211 -0.090 ----- -2.846 -1.420 0.684 RESID 15 (E): -3.745 0.117 ----- -4.065 -2.246 -0.190 RESID 16 (N): 3.675 0.053 ----- -2.332 -4.942 0.283 RESID 17 (R): 2.053 0.287 ----- -2.139 -2.584 0.020 RESID 18 (V): -1.798 -0.077 ----- -3.250 -3.754 0.362 RESID 19 (V): 0.872 0.121 ----- -3.050 -4.045 0.324 RESID 20 (V): 0.877 0.224 ----- -3.776 -2.876 -0.186 RESID 21 (S): 0.453 -0.061 ----- -2.355 -3.030 0.106 RESID 22 (G): -1.268 ----- ----- -2.948 ----- -0.556 RESID 23 (L): -1.873 -0.586 ----- -2.947 -3.292 1.268 RESID 24 (P): ----- ----- ----- ----- -3.044 ----- RESID 25 (P): ----- -0.080 ----- -1.822 -2.517 ----- RESID 26 (S): -6.217 -0.209 ----- -2.045 -2.624 -0.203 RESID 27 (G): -3.160 ----- ----- -0.466 ----- 0.544 RESID 28 (S): 3.211 0.212 ----- -3.589 -1.295 0.997 RESID 29 (W): -0.296 -0.393 ----- -2.263 -3.115 0.448 RESID 30 (Q): 2.764 -0.999 ----- -2.324 -2.680 -0.089 RESID 31 (D): -0.371 -0.280 ----- -2.888 -1.126 -0.243 RESID 32 (L): 0.083 -0.206 ----- -2.885 -2.420 -0.092 RESID 33 (K): 1.482 -0.624 ----- -0.378 -2.616 -0.016 RESID 34 (D): 1.219 -0.310 ----- -1.751 -4.044 0.138 RESID 35 (H): -1.109 -0.487 ----- -0.735 -0.856 -0.277 RESID 36 (M): -9.153 0.375 ----- -3.343 -1.196 -0.547 RESID 37 (R): 2.298 0.038 ----- -1.042 -3.776 -0.119 RESID 38 (E): -4.143 -0.254 ----- -2.510 -2.308 -0.783 RESID 39 (A): -1.500 -0.571 ----- -1.740 -2.074 -0.113 RESID 40 (G): -2.323 ----- ----- -2.769 ----- -0.189 RESID 41 (D): -2.963 -0.413 ----- 0.511 -5.410 -0.684 RESID 42 (V): 7.727 0.104 ----- -2.529 -2.889 0.493 RESID 43 (C): 0.675 0.189 ----- -4.407 -3.421 -0.089 RESID 44 (Y): 0.687 -0.033 ----- -2.742 -0.263 -0.368 RESID 45 (A): -1.338 0.376 ----- -3.101 -1.421 -0.649 RESID 46 (D): -5.679 -0.080 ----- -3.575 -3.006 -0.028 RESID 47 (V): -5.539 0.237 ----- -2.947 -2.218 -0.305 RESID 48 (Y): 2.533 -0.085 ----- -2.989 -3.633 0.944 RESID 49 (R): -2.220 0.248 ----- -3.650 -3.215 -0.444 RESID 50 (D): 0.320 -0.025 ----- -3.358 -4.679 0.182 RESID 51 (G): 3.396 ----- ----- -2.875 ----- -0.822 RESID 52 (T): -0.950 0.366 ----- -3.312 -2.899 0.549 RESID 53 (G): -0.673 ----- ----- -1.483 ----- 0.526 RESID 54 (V): -2.439 0.208 ----- -2.588 -1.405 -0.362 RESID 55 (V): -3.413 -0.140 ----- -2.987 -3.817 -0.440 RESID 56 (E): 2.065 0.021 ----- -3.832 -4.525 0.298 RESID 57 (F): -3.271 0.073 ----- -1.729 -2.150 -0.538 RESID 58 (V): 7.719 -0.474 ----- 0.192 -2.744 0.069 RESID 59 (R): -0.387 -0.045 ----- -3.205 -3.474 1.868 RESID 60 (K): 3.711 -0.405 ----- -2.005 -2.811 0.052 RESID 61 (E): -1.776 -0.136 ----- -3.468 -3.021 1.011 RESID 62 (D): 1.066 -0.101 ----- -4.080 -3.205 -1.693 RESID 63 (M): 1.457 -0.206 ----- -2.697 -2.243 -1.328 RESID 64 (T): -1.089 -0.218 ----- -3.020 -2.888 -0.403 RESID 65 (Y): -0.258 -0.033 ----- -3.507 -2.472 -0.913 RESID 66 (A): 0.164 -0.520 ----- -2.160 -1.430 0.297 RESID 67 (V): -0.694 -0.518 ----- -1.233 -1.471 -0.147 RESID 68 (R): -1.747 -0.257 ----- -1.278 -2.726 -0.237 RESID 69 (K): -1.235 -0.178 ----- -3.454 -2.251 0.380 RESID 70 (L): -5.074 0.226 ----- -3.230 -3.687 0.295 RESID 71 (D): 0.921 -0.226 ----- 0.290 -2.738 -0.923 RESID 72 (N): 5.164 -0.025 ----- -2.901 -3.194 0.486 RESID 73 (T): -4.038 0.018 ----- -3.602 -0.443 -0.561 RESID 74 (K): -0.648 -1.412 ----- -1.280 -4.968 -0.067 RESID 75 (F): 10.686 -0.156 ----- -2.914 -2.498 0.403 RESID 76 (R): 2.479 0.026 ----- -3.539 -1.324 0.559 RESID 77 (S): 1.882 -0.161 ----- -4.484 -0.446 0.317 RESID 78 (H): -1.816 0.064 ----- -2.137 -5.004 1.297 RESID 79 (E): -2.840 0.107 ----- -2.966 -1.092 -0.773 RESID 80 (G): -0.552 ----- ----- -3.067 ----- -0.099 RESID 81 (E): 0.895 -0.364 ----- -0.972 -1.908 -0.484 RESID 82 (T): 2.453 0.569 ----- -3.615 -2.954 0.247 RESID 83 (A): -2.315 -0.475 ----- -1.280 -0.418 0.197 RESID 84 (Y): 2.349 -0.522 ----- -0.321 -3.185 0.293 RESID 85 (I): 1.723 -0.194 ----- -1.446 -4.014 -0.796 RESID 86 (R): -2.065 0.448 ----- -4.849 -6.631 -0.127 RESID 87 (V): -1.101 -0.441 ----- -2.219 -0.893 0.331 RESID 88 (K): -2.961 0.079 ----- -2.827 -1.948 -0.178 RESID 89 (V): -1.671 0.209 ----- -1.220 -1.759 -0.005 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 82 Average Difference: 0.076 +/- 3.166 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 78 Average Difference: 0.132 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.779 ppm Count: 86 Average Difference: 2.551 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 3.084 ppm Count: 80 Average Difference: 2.808 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 82 Average Difference: 0.020 +/- 0.582 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.783 -0.250 RESID 2 (A): CA 47.885 47.885 51.250 -3.365 RESID 2 (A): CB 15.622 15.622 19.862 -4.240 RESID 3 (P): HA 4.826 4.826 4.365 0.461 RESID 3 (P): CA 58.309 58.309 63.671 -5.362 RESID 3 (P): CB 27.792 27.792 32.456 -4.664 RESID 4 (R): N 121.678 121.678 116.108 5.570 RESID 4 (R): HA 4.221 4.221 4.455 -0.234 RESID 4 (R): CA 53.575 53.575 56.078 -2.503 RESID 4 (R): CB 28.467 28.467 31.898 -3.431 RESID 4 (R): H 8.483 8.483 8.022 0.461 RESID 5 (G): N 109.928 109.928 110.102 -0.174 RESID 5 (G): CA 42.668 42.668 45.058 -2.390 RESID 5 (G): H 8.344 8.344 8.433 -0.089 RESID 6 (R): N 120.896 120.896 121.151 -0.255 RESID 6 (R): HA 4.142 4.142 4.405 -0.263 RESID 6 (R): CA 53.519 53.519 55.565 -2.046 RESID 6 (R): CB 28.218 28.218 30.739 -2.521 RESID 6 (R): H 8.144 8.144 8.364 -0.220 RESID 7 (Y): N 121.118 121.118 126.880 -5.762 RESID 7 (Y): HA 4.560 4.560 4.609 -0.049 RESID 7 (Y): CA 54.805 54.805 57.290 -2.485 RESID 7 (Y): CB 36.504 36.504 39.633 -3.129 RESID 7 (Y): H 8.218 8.218 8.322 -0.104 RESID 8 (G): N 110.613 110.613 111.518 -0.905 RESID 8 (G): CA 41.905 41.905 43.910 -2.005 RESID 8 (G): H 8.021 8.021 7.127 0.894 RESID 9 (P): HA 4.567 4.567 4.708 -0.141 RESID 9 (P): CA 58.800 58.800 61.189 -2.389 RESID 9 (P): CB 28.361 28.361 31.770 -3.409 RESID 10 (P): HA 4.364 4.364 4.470 -0.106 RESID 10 (P): CA 60.414 60.414 62.733 -2.319 RESID 10 (P): CB 29.467 29.467 30.370 -0.903 RESID 11 (S): N 116.042 116.042 118.522 -2.480 RESID 11 (S): HA 4.394 4.394 4.595 -0.201 RESID 11 (S): CA 55.641 55.641 58.008 -2.368 RESID 11 (S): CB 61.349 61.349 64.440 -3.091 RESID 11 (S): H 8.263 8.263 8.251 0.012 RESID 12 (R): N 123.432 123.432 124.132 -0.700 RESID 12 (R): HA 4.289 4.289 4.434 -0.144 RESID 12 (R): CA 53.311 53.311 55.995 -2.684 RESID 12 (R): CB 28.726 28.726 31.259 -2.533 RESID 12 (R): H 8.317 8.317 8.481 -0.164 RESID 13 (R): N 119.550 119.550 120.153 -0.603 RESID 13 (R): CB 28.583 28.583 31.423 -2.840 RESID 13 (R): H 7.967 7.967 8.684 -0.717 RESID 14 (S): N 117.366 117.366 114.096 3.270 RESID 14 (S): HA 4.588 4.588 4.666 -0.078 RESID 14 (S): CA 54.505 54.505 57.525 -3.020 RESID 14 (S): CB 63.906 63.906 66.116 -2.210 RESID 14 (S): H 8.660 8.660 7.760 0.900 RESID 15 (E): N 116.212 116.212 120.114 -3.902 RESID 15 (E): HA 4.312 4.312 4.092 0.220 RESID 15 (E): CA 52.947 52.947 57.184 -4.237 RESID 15 (E): CB 27.107 27.107 29.741 -2.634 RESID 15 (E): H 8.472 8.472 8.713 -0.241 RESID 16 (N): N 120.295 120.295 114.428 5.867 RESID 16 (N): HA 4.997 4.997 4.901 0.096 RESID 16 (N): CA 49.931 49.931 52.357 -2.426 RESID 16 (N): CB 34.311 34.311 39.729 -5.418 RESID 16 (N): H 8.326 8.326 8.046 0.280 RESID 17 (R): N 123.774 123.774 121.335 2.439 RESID 17 (R): HA 5.269 5.269 5.161 0.108 RESID 17 (R): CA 52.840 52.840 55.280 -2.440 RESID 17 (R): CB 31.422 31.422 33.004 -1.582 RESID 17 (R): H 7.726 7.726 7.795 -0.069 RESID 18 (V): N 117.634 117.634 122.443 -4.809 RESID 18 (V): HA 5.042 5.042 4.622 0.420 RESID 18 (V): CA 56.090 56.090 59.630 -3.540 RESID 18 (V): CB 31.746 31.746 34.780 -3.034 RESID 18 (V): H 9.197 9.197 8.879 0.318 RESID 19 (V): N 119.956 119.956 118.379 1.577 RESID 19 (V): HA 4.925 4.925 4.757 0.168 RESID 19 (V): CA 57.771 57.771 60.309 -2.538 RESID 19 (V): CB 31.575 31.575 36.197 -4.622 RESID 19 (V): H 9.111 9.111 8.531 0.580 RESID 20 (V): N 125.976 125.976 121.453 4.523 RESID 20 (V): HA 5.369 5.369 4.806 0.563 RESID 20 (V): CA 56.514 56.514 59.876 -3.362 RESID 20 (V): CB 32.047 32.047 35.606 -3.559 RESID 20 (V): H 8.678 8.678 8.607 0.071 RESID 21 (S): N 117.905 117.905 115.638 2.267 RESID 21 (S): HA 5.075 5.075 5.086 -0.011 RESID 21 (S): CA 54.228 54.228 56.716 -2.488 RESID 21 (S): CB 63.312 63.312 65.590 -2.278 RESID 21 (S): H 8.917 8.917 8.226 0.691 RESID 22 (G): N 108.144 108.144 111.573 -3.429 RESID 22 (G): CA 42.465 42.465 44.829 -2.364 RESID 22 (G): H 8.079 8.079 8.683 -0.604 RESID 23 (L): N 119.379 119.379 122.647 -3.268 RESID 23 (L): HA 3.423 3.423 4.169 -0.746 RESID 23 (L): CA 50.873 50.873 52.966 -2.093 RESID 23 (L): CB 38.078 38.078 40.225 -2.147 RESID 23 (L): H 8.485 8.485 7.294 1.191 RESID 24 (P): CB 27.899 27.899 31.147 -3.248 RESID 25 (P): HA 4.258 4.258 4.441 -0.183 RESID 25 (P): CA 62.759 62.759 64.439 -1.679 RESID 25 (P): CB 29.229 29.229 31.916 -2.687 RESID 26 (S): N 106.249 106.249 114.371 -8.122 RESID 26 (S): HA 4.319 4.319 4.767 -0.448 RESID 26 (S): CA 55.722 55.722 57.753 -2.031 RESID 26 (S): CB 61.171 61.171 64.112 -2.941 RESID 26 (S): H 7.309 7.309 7.647 -0.338 RESID 27 (G): N 107.883 107.883 109.029 -1.146 RESID 27 (G): CA 44.204 44.204 44.459 -0.255 RESID 27 (G): H 8.075 8.075 7.636 0.439 RESID 28 (S): N 123.917 123.917 118.332 5.585 RESID 28 (S): HA 4.903 4.903 4.928 -0.025 RESID 28 (S): CA 53.260 53.260 56.831 -3.571 RESID 28 (S): CB 64.609 64.609 66.488 -1.879 RESID 28 (S): H 9.021 9.021 8.679 0.342 RESID 29 (W): N 120.079 120.079 122.905 -2.826 RESID 29 (W): HA 4.024 4.024 4.410 -0.386 RESID 29 (W): CA 58.064 58.064 60.037 -1.973 RESID 29 (W): CB 25.222 25.222 28.861 -3.639 RESID 29 (W): H 9.042 9.042 8.815 0.227 RESID 30 (Q): N 123.085 123.085 120.939 2.146 RESID 30 (Q): HA 3.194 3.194 4.038 -0.844 RESID 30 (Q): CA 56.966 56.966 59.270 -2.304 RESID 30 (Q): CB 24.684 24.684 27.320 -2.636 RESID 30 (Q): H 7.587 7.587 7.808 -0.221 RESID 31 (D): N 120.127 120.127 120.156 -0.029 RESID 31 (D): HA 4.150 4.150 4.176 -0.026 RESID 31 (D): CA 54.335 54.335 57.147 -2.812 RESID 31 (D): CB 39.272 39.272 40.036 -0.764 RESID 31 (D): H 7.697 7.697 8.067 -0.370 RESID 32 (L): N 122.010 122.010 121.528 0.482 RESID 32 (L): HA 4.205 4.205 4.376 -0.171 RESID 32 (L): CA 55.539 55.539 58.508 -2.969 RESID 32 (L): CB 39.001 39.001 41.769 -2.768 RESID 32 (L): H 8.260 8.260 8.335 -0.075 RESID 33 (K): N 120.333 120.333 118.208 2.125 RESID 33 (K): HA 3.512 3.512 4.107 -0.595 RESID 33 (K): CA 58.485 58.485 59.715 -1.230 RESID 33 (K): CB 29.639 29.639 32.524 -2.885 RESID 33 (K): H 8.506 8.506 8.250 0.256 RESID 34 (D): N 117.666 117.666 116.945 0.721 RESID 34 (D): HA 4.283 4.283 4.430 -0.147 RESID 34 (D): CA 54.882 54.882 56.776 -1.894 RESID 34 (D): CB 37.540 37.540 41.221 -3.682 RESID 34 (D): H 8.353 8.353 8.144 0.209 RESID 35 (H): N 119.654 119.654 116.785 2.869 RESID 35 (H): HA 4.107 4.107 4.601 -0.494 RESID 35 (H): CA 57.324 57.324 58.274 -0.950 RESID 35 (H): CB 30.265 30.265 31.131 -0.867 RESID 35 (H): H 7.943 7.943 7.832 0.111 RESID 36 (M): N 111.628 111.628 118.098 -6.470 RESID 36 (M): HA 4.572 4.572 4.605 -0.033 RESID 36 (M): CA 52.172 52.172 55.216 -3.044 RESID 36 (M): CB 31.060 31.060 32.269 -1.209 RESID 36 (M): H 7.812 7.812 8.510 -0.698 RESID 37 (R): N 119.419 119.419 115.720 3.699 RESID 37 (R): HA 4.633 4.633 4.369 0.264 RESID 37 (R): CA 55.407 55.407 56.476 -1.069 RESID 37 (R): CB 27.001 27.001 30.278 -3.277 RESID 37 (R): H 7.929 7.929 7.732 0.197 RESID 38 (E): N 118.450 118.450 122.357 -3.907 RESID 38 (E): HA 3.987 3.987 4.014 -0.027 RESID 38 (E): CA 55.587 55.587 58.961 -3.374 RESID 38 (E): CB 27.457 27.457 29.443 -1.986 RESID 38 (E): H 7.524 7.524 7.618 -0.094 RESID 39 (A): N 118.496 118.496 118.570 -0.074 RESID 39 (A): HA 3.979 3.979 4.439 -0.460 RESID 39 (A): CA 50.226 50.226 52.789 -2.563 RESID 39 (A): CB 17.657 17.657 19.187 -1.530 RESID 39 (A): H 7.958 7.958 8.276 -0.318 RESID 40 (G): N 101.970 101.970 104.770 -2.800 RESID 40 (G): CA 41.520 41.520 44.858 -3.338 RESID 40 (G): H 7.172 7.172 7.788 -0.616 RESID 41 (D): N 116.412 116.412 119.259 -2.847 RESID 41 (D): HA 4.451 4.451 4.677 -0.226 RESID 41 (D): CA 53.248 53.248 53.202 0.046 RESID 41 (D): CB 38.386 38.386 44.144 -5.758 RESID 41 (D): H 7.917 7.917 7.715 0.202 RESID 42 (V): N 128.043 128.043 121.109 6.934 RESID 42 (V): HA 4.026 4.026 4.281 -0.255 RESID 42 (V): CA 58.823 58.823 60.602 -1.779 RESID 42 (V): CB 31.944 31.944 34.727 -2.783 RESID 42 (V): H 8.366 8.366 8.150 0.216 RESID 43 (C): N 122.686 122.686 128.754 -6.068 RESID 43 (C): HA 4.779 4.779 4.429 0.350 RESID 43 (C): CA 54.138 54.138 59.305 -5.167 RESID 43 (C): CB 26.655 26.655 29.271 -2.616 RESID 43 (C): H 8.800 8.800 8.765 0.035 RESID 44 (Y): N 122.582 122.582 121.083 1.499 RESID 44 (Y): HA 4.436 4.436 4.494 -0.058 RESID 44 (Y): CA 55.788 55.788 58.419 -2.631 RESID 44 (Y): CB 39.803 39.803 40.634 -0.831 RESID 44 (Y): H 7.420 7.420 7.972 -0.552 RESID 45 (A): N 127.108 127.108 128.266 -1.158 RESID 45 (A): HA 4.941 4.941 4.466 0.475 RESID 45 (A): CA 48.035 48.035 51.153 -3.118 RESID 45 (A): CB 20.239 20.239 22.048 -1.809 RESID 45 (A): H 7.107 7.107 7.471 -0.364 RESID 46 (D): N 117.612 117.612 122.330 -4.718 RESID 46 (D): HA 4.623 4.623 4.577 0.046 RESID 46 (D): CA 50.519 50.519 53.746 -3.227 RESID 46 (D): CB 41.793 41.793 44.248 -2.455 RESID 46 (D): H 8.463 8.463 8.445 0.018 RESID 47 (V): N 116.535 116.535 122.827 -6.292 RESID 47 (V): HA 4.246 4.246 3.795 0.451 RESID 47 (V): CA 58.057 58.057 60.967 -2.910 RESID 47 (V): CB 32.901 32.901 34.741 -1.840 RESID 47 (V): H 8.096 8.096 8.165 -0.069 RESID 48 (Y): N 124.428 124.428 125.360 -0.932 RESID 48 (Y): HA 4.943 4.943 4.562 0.381 RESID 48 (Y): CA 53.268 53.268 57.992 -4.724 RESID 48 (Y): CB 36.185 36.185 38.238 -2.053 RESID 48 (Y): H 8.673 8.673 7.750 0.923 RESID 49 (R): N 117.750 117.750 120.489 -2.739 RESID 49 (R): HA 4.189 4.189 4.024 0.165 RESID 49 (R): CA 55.114 55.114 58.603 -3.489 RESID 49 (R): CB 26.710 26.710 30.378 -3.668 RESID 49 (R): H 8.520 8.520 8.684 -0.164 RESID 50 (D): N 117.696 117.696 113.723 3.973 RESID 50 (D): HA 4.580 4.580 4.607 -0.027 RESID 50 (D): CA 50.176 50.176 53.583 -3.407 RESID 50 (D): CB 37.905 37.905 42.562 -4.657 RESID 50 (D): H 7.960 7.960 7.698 0.262 RESID 51 (G): N 108.367 108.367 105.460 2.907 RESID 51 (G): CA 43.563 43.563 46.567 -3.004 RESID 51 (G): H 8.053 8.053 8.502 -0.449 RESID 52 (T): N 109.991 109.991 111.960 -1.969 RESID 52 (T): HA 5.497 5.497 5.126 0.371 RESID 52 (T): CA 57.040 57.040 59.993 -2.953 RESID 52 (T): CB 69.847 69.847 72.616 -2.769 RESID 52 (T): H 7.637 7.637 7.700 -0.063 RESID 53 (G): N 105.727 105.727 106.446 -0.719 RESID 53 (G): CA 43.298 43.298 45.086 -1.788 RESID 53 (G): H 8.801 8.801 8.320 0.481 RESID 54 (V): N 117.327 117.327 119.537 -2.210 RESID 54 (V): HA 5.357 5.357 5.035 0.322 RESID 54 (V): CA 56.820 56.820 60.073 -3.253 RESID 54 (V): CB 33.723 33.723 35.398 -1.675 RESID 54 (V): H 8.585 8.585 8.714 -0.129 RESID 55 (V): N 120.925 120.925 126.186 -5.261 RESID 55 (V): HA 4.631 4.631 4.700 -0.069 RESID 55 (V): CA 57.980 57.980 60.937 -2.957 RESID 55 (V): CB 32.788 32.788 36.505 -3.717 RESID 55 (V): H 8.475 8.475 9.285 -0.810 RESID 56 (E): N 123.932 123.932 125.540 -1.608 RESID 56 (E): HA 4.998 4.998 5.012 -0.014 RESID 56 (E): CA 51.359 51.359 54.750 -3.391 RESID 56 (E): CB 29.074 29.074 32.265 -3.191 RESID 56 (E): H 8.896 8.896 8.366 0.530 RESID 57 (F): N 120.441 120.441 124.763 -4.322 RESID 57 (F): HA 4.989 4.989 4.544 0.445 RESID 57 (F): CA 55.075 55.075 58.483 -3.408 RESID 57 (F): CB 39.280 39.280 40.580 -1.300 RESID 57 (F): H 8.549 8.549 9.237 -0.688 RESID 58 (V): N 125.263 125.263 115.793 9.470 RESID 58 (V): HA 3.572 3.572 3.975 -0.403 RESID 58 (V): CA 64.393 64.393 64.476 -0.083 RESID 58 (V): CB 29.561 29.561 32.437 -2.876 RESID 58 (V): H 8.123 8.123 8.023 0.100 RESID 59 (R): N 117.434 117.434 116.528 0.906 RESID 59 (R): HA 4.713 4.713 4.738 -0.025 RESID 59 (R): CA 52.041 52.041 55.057 -3.016 RESID 59 (R): CB 29.608 29.608 33.171 -3.563 RESID 59 (R): H 9.504 9.504 7.668 1.836 RESID 60 (K): N 127.390 127.390 122.746 4.644 RESID 60 (K): HA 3.626 3.626 4.036 -0.410 RESID 60 (K): CA 57.425 57.425 59.260 -1.835 RESID 60 (K): CB 29.640 29.640 32.459 -2.820 RESID 60 (K): H 8.955 8.955 8.865 0.090 RESID 61 (E): N 117.610 117.610 118.770 -1.160 RESID 61 (E): HA 3.973 3.973 4.040 -0.067 RESID 61 (E): CA 56.872 56.872 59.681 -2.809 RESID 61 (E): CB 26.091 26.091 28.927 -2.836 RESID 61 (E): H 9.814 9.814 8.797 1.017 RESID 62 (D): N 121.439 121.439 119.447 1.992 RESID 62 (D): HA 4.349 4.349 4.621 -0.272 RESID 62 (D): CA 53.423 53.423 56.465 -3.042 RESID 62 (D): CB 37.270 37.270 40.593 -3.323 RESID 62 (D): H 6.760 6.760 7.912 -1.152 RESID 63 (M): N 120.225 120.225 120.732 -0.507 RESID 63 (M): HA 3.070 3.070 3.590 -0.520 RESID 63 (M): CA 56.211 56.211 59.693 -3.482 RESID 63 (M): CB 30.414 30.414 32.685 -2.271 RESID 63 (M): H 6.863 6.863 8.530 -1.667 RESID 64 (T): N 113.874 113.874 113.531 0.343 RESID 64 (T): HA 3.663 3.663 4.103 -0.440 RESID 64 (T): CA 63.733 63.733 65.319 -1.586 RESID 64 (T): CB 65.692 65.692 68.415 -2.723 RESID 64 (T): H 7.900 7.900 8.066 -0.166 RESID 65 (Y): N 122.573 122.573 121.899 0.674 RESID 65 (Y): HA 4.005 4.005 4.341 -0.336 RESID 65 (Y): CA 58.450 58.450 61.373 -2.923 RESID 65 (Y): CB 35.698 35.698 38.715 -3.017 RESID 65 (Y): H 7.530 7.530 7.801 -0.271 RESID 66 (A): N 120.898 120.898 122.396 -1.498 RESID 66 (A): HA 3.638 3.638 4.133 -0.495 RESID 66 (A): CA 53.022 53.022 55.205 -2.183 RESID 66 (A): CB 16.582 16.582 18.001 -1.419 RESID 66 (A): H 8.144 8.144 7.984 0.160 RESID 67 (V): N 115.474 115.474 117.226 -1.752 RESID 67 (V): HA 3.316 3.316 3.677 -0.361 RESID 67 (V): CA 63.649 63.649 65.121 -1.472 RESID 67 (V): CB 29.462 29.462 31.603 -2.141 RESID 67 (V): H 7.602 7.602 7.651 -0.049 RESID 68 (R): N 116.635 116.635 116.559 0.076 RESID 68 (R): HA 4.042 4.042 4.430 -0.388 RESID 68 (R): CA 55.989 55.989 55.996 -0.007 RESID 68 (R): CB 28.452 28.452 31.559 -3.107 RESID 68 (R): H 7.531 7.531 7.752 -0.221 RESID 69 (K): N 115.566 115.566 116.267 -0.701 RESID 69 (K): HA 4.221 4.221 4.409 -0.188 RESID 69 (K): CA 53.569 53.569 56.383 -2.814 RESID 69 (K): CB 30.993 30.993 34.433 -3.440 RESID 69 (K): H 8.664 8.664 8.166 0.498 RESID 70 (L): N 114.943 114.943 121.331 -6.388 RESID 70 (L): HA 4.826 4.826 4.615 0.211 RESID 70 (L): CA 51.486 51.486 55.161 -3.675 RESID 70 (L): CB 39.265 39.265 42.964 -3.699 RESID 70 (L): H 8.164 8.164 8.120 0.044 RESID 71 (D): N 119.864 119.864 119.260 0.604 RESID 71 (D): HA 4.392 4.392 4.653 -0.261 RESID 71 (D): CA 54.184 54.184 53.876 0.308 RESID 71 (D): CB 39.463 39.463 42.697 -3.234 RESID 71 (D): H 6.910 6.910 7.624 -0.714 RESID 72 (N): N 123.602 123.602 116.147 7.455 RESID 72 (N): HA 4.681 4.681 4.684 -0.003 RESID 72 (N): CA 51.702 51.702 54.501 -2.799 RESID 72 (N): CB 35.060 35.060 37.959 -2.899 RESID 72 (N): H 9.037 9.037 8.647 0.390 RESID 73 (T): N 105.063 105.063 107.085 -2.022 RESID 73 (T): HA 4.674 4.674 4.308 0.366 RESID 73 (T): CA 57.397 57.397 61.934 -4.537 RESID 73 (T): CB 70.412 70.412 69.802 0.610 RESID 73 (T): H 7.187 7.187 7.406 -0.219 RESID 74 (K): N 120.141 120.141 120.797 -0.656 RESID 74 (K): HA 3.656 3.656 4.888 -1.232 RESID 74 (K): CA 53.833 53.833 56.164 -2.331 RESID 74 (K): CB 29.905 29.905 34.461 -4.556 RESID 74 (K): H 8.384 8.384 8.632 -0.248 RESID 75 (F): N 132.829 132.829 119.794 13.035 RESID 75 (F): HA 4.316 4.316 4.467 -0.151 RESID 75 (F): CA 53.203 53.203 56.786 -3.583 RESID 75 (F): CB 40.456 40.456 42.831 -2.375 RESID 75 (F): H 9.243 9.243 8.789 0.454 RESID 76 (R): N 128.489 128.489 127.688 0.801 RESID 76 (R): HA 4.798 4.798 4.201 0.597 RESID 76 (R): CA 50.981 50.981 55.871 -4.890 RESID 76 (R): CB 30.374 30.374 30.227 0.146 RESID 76 (R): H 8.293 8.293 7.809 0.484 RESID 77 (S): N 120.971 120.971 117.786 3.185 RESID 77 (S): HA 4.278 4.278 4.637 -0.359 RESID 77 (S): CA 53.406 53.406 56.929 -3.523 RESID 77 (S): CB 63.802 63.802 64.830 -1.028 RESID 77 (S): H 9.107 9.107 8.571 0.536 RESID 78 (H): N 118.463 118.463 124.835 -6.372 RESID 78 (H): HA 4.375 4.375 4.403 -0.028 RESID 78 (H): CA 55.891 55.891 58.017 -2.126 RESID 78 (H): CB 24.239 24.239 29.997 -5.758 RESID 78 (H): H 9.696 9.696 8.807 0.889 RESID 79 (E): N 116.714 116.714 118.909 -2.195 RESID 79 (E): HA 4.343 4.343 4.290 0.053 RESID 79 (E): CA 52.940 52.940 56.183 -3.243 RESID 79 (E): CB 27.513 27.513 29.039 -1.526 RESID 79 (E): H 7.053 7.053 7.713 -0.660 RESID 80 (G): N 108.106 108.106 107.396 0.710 RESID 80 (G): CA 42.637 42.637 45.589 -2.952 RESID 80 (G): H 7.835 7.835 8.087 -0.252 RESID 81 (E): N 119.017 119.017 117.159 1.858 RESID 81 (E): HA 4.334 4.334 4.783 -0.449 RESID 81 (E): CA 53.727 53.727 54.715 -0.988 RESID 81 (E): CB 29.478 29.478 31.455 -1.977 RESID 81 (E): H 7.067 7.067 7.867 -0.800 RESID 82 (T): N 114.312 114.312 110.529 3.783 RESID 82 (T): HA 5.771 5.771 5.282 0.489 RESID 82 (T): CA 56.694 56.694 59.936 -3.242 RESID 82 (T): CB 69.359 69.359 71.876 -2.517 RESID 82 (T): H 8.499 8.499 8.263 0.236 RESID 83 (A): N 123.125 123.125 125.918 -2.793 RESID 83 (A): HA 4.441 4.441 4.980 -0.539 RESID 83 (A): CA 49.097 49.097 50.422 -1.325 RESID 83 (A): CB 21.499 21.499 22.289 -0.790 RESID 83 (A): H 8.674 8.674 8.675 -0.001 RESID 84 (Y): N 120.587 120.587 117.487 3.100 RESID 84 (Y): HA 4.973 4.973 5.662 -0.689 RESID 84 (Y): CA 55.900 55.900 55.304 0.596 RESID 84 (Y): CB 36.152 36.152 40.351 -4.199 RESID 84 (Y): H 8.708 8.708 8.615 0.093 RESID 85 (I): N 116.081 116.081 113.868 2.213 RESID 85 (I): HA 4.852 4.852 4.947 -0.095 RESID 85 (I): CA 56.929 56.929 58.627 -1.698 RESID 85 (I): CB 38.375 38.375 42.544 -4.168 RESID 85 (I): H 8.182 8.182 8.899 -0.717 RESID 86 (R): N 117.289 117.289 121.294 -4.005 RESID 86 (R): HA 5.237 5.237 4.726 0.511 RESID 86 (R): CA 49.147 49.147 54.709 -5.562 RESID 86 (R): CB 27.473 27.473 32.474 -5.000 RESID 86 (R): H 8.250 8.250 8.325 -0.075 RESID 87 (V): N 121.679 121.679 124.841 -3.162 RESID 87 (V): HA 4.633 4.633 4.197 0.436 RESID 87 (V): CA 58.639 58.639 63.185 -4.546 RESID 87 (V): CB 32.629 32.629 32.526 0.103 RESID 87 (V): H 8.983 8.983 8.681 0.302 RESID 88 (K): N 123.579 123.579 122.878 0.701 RESID 88 (K): HA 4.753 4.753 4.676 0.077 RESID 88 (K): CA 51.898 51.898 54.601 -2.703 RESID 88 (K): CB 34.143 34.143 35.533 -1.390 RESID 88 (K): H 8.679 8.679 8.745 -0.066 RESID 89 (V): N 119.787 119.787 119.876 -0.089 RESID 89 (V): HA 4.125 4.125 4.057 0.068 RESID 89 (V): CA 61.040 61.040 61.286 -0.246 RESID 89 (V): CB 30.341 30.341 32.689 -2.348 RESID 89 (V): H 8.454 8.454 8.412 0.042 N HA C CA CB H RESID 3 (P): ----- 0.461 ----- -5.362 -4.664 ----- RESID 4 (R): 5.570 -0.234 ----- -2.503 -3.431 0.461 RESID 5 (G): -0.174 ----- ----- -2.390 ----- -0.089 RESID 6 (R): -0.255 -0.263 ----- -2.046 -2.521 -0.220 RESID 7 (Y): -5.762 -0.049 ----- -2.485 -3.129 -0.104 RESID 8 (G): -0.905 ----- ----- -2.005 ----- 0.894 RESID 9 (P): ----- -0.141 ----- -2.389 -3.409 ----- RESID 10 (P): ----- -0.106 ----- -2.319 -0.903 ----- RESID 11 (S): -2.480 -0.201 ----- -2.368 -3.091 0.012 RESID 12 (R): -0.700 -0.144 ----- -2.684 -2.533 -0.164 RESID 13 (R): -0.603 ----- ----- ----- -2.840 -0.717 RESID 14 (S): 3.270 -0.078 ----- -3.020 -2.210 0.900 RESID 15 (E): -3.902 0.220 ----- -4.237 -2.634 -0.241 RESID 16 (N): 5.867 0.096 ----- -2.426 -5.418 0.280 RESID 17 (R): 2.439 0.108 ----- -2.440 -1.582 -0.069 RESID 18 (V): -4.809 0.420 ----- -3.540 -3.034 0.318 RESID 19 (V): 1.577 0.168 ----- -2.538 -4.622 0.580 RESID 20 (V): 4.523 0.563 ----- -3.362 -3.559 0.071 RESID 21 (S): 2.267 -0.011 ----- -2.488 -2.278 0.691 RESID 22 (G): -3.429 ----- ----- -2.364 ----- -0.604 RESID 23 (L): -3.268 -0.746 ----- -2.093 -2.147 1.191 RESID 24 (P): ----- ----- ----- ----- -3.248 ----- RESID 25 (P): ----- -0.183 ----- -1.679 -2.687 ----- RESID 26 (S): -8.122 -0.448 ----- -2.031 -2.941 -0.338 RESID 27 (G): -1.146 ----- ----- -0.255 ----- 0.439 RESID 28 (S): 5.585 -0.025 ----- -3.571 -1.879 0.342 RESID 29 (W): -2.826 -0.386 ----- -1.973 -3.639 0.227 RESID 30 (Q): 2.146 -0.844 ----- -2.304 -2.636 -0.221 RESID 31 (D): -0.029 -0.026 ----- -2.812 -0.764 -0.370 RESID 32 (L): 0.482 -0.171 ----- -2.969 -2.768 -0.075 RESID 33 (K): 2.125 -0.595 ----- -1.230 -2.885 0.256 RESID 34 (D): 0.721 -0.147 ----- -1.894 -3.682 0.209 RESID 35 (H): 2.869 -0.494 ----- -0.950 -0.867 0.111 RESID 36 (M): -6.470 -0.033 ----- -3.044 -1.209 -0.698 RESID 37 (R): 3.699 0.264 ----- -1.069 -3.277 0.197 RESID 38 (E): -3.907 -0.027 ----- -3.374 -1.986 -0.094 RESID 39 (A): -0.074 -0.460 ----- -2.563 -1.530 -0.318 RESID 40 (G): -2.800 ----- ----- -3.338 ----- -0.616 RESID 41 (D): -2.847 -0.226 ----- 0.046 -5.758 0.202 RESID 42 (V): 6.934 -0.255 ----- -1.779 -2.783 0.216 RESID 43 (C): -6.068 0.350 ----- -5.167 -2.616 0.035 RESID 44 (Y): 1.499 -0.058 ----- -2.631 -0.831 -0.552 RESID 45 (A): -1.158 0.475 ----- -3.118 -1.809 -0.364 RESID 46 (D): -4.718 0.046 ----- -3.227 -2.455 0.018 RESID 47 (V): -6.292 0.451 ----- -2.910 -1.840 -0.069 RESID 48 (Y): -0.932 0.381 ----- -4.724 -2.053 0.923 RESID 49 (R): -2.739 0.165 ----- -3.489 -3.668 -0.164 RESID 50 (D): 3.973 -0.027 ----- -3.407 -4.657 0.262 RESID 51 (G): 2.907 ----- ----- -3.004 ----- -0.449 RESID 52 (T): -1.969 0.371 ----- -2.953 -2.769 -0.063 RESID 53 (G): -0.719 ----- ----- -1.788 ----- 0.481 RESID 54 (V): -2.210 0.322 ----- -3.253 -1.675 -0.129 RESID 55 (V): -5.261 -0.069 ----- -2.957 -3.717 -0.810 RESID 56 (E): -1.608 -0.014 ----- -3.391 -3.191 0.530 RESID 57 (F): -4.322 0.445 ----- -3.408 -1.300 -0.688 RESID 58 (V): 9.470 -0.403 ----- -0.083 -2.876 0.100 RESID 59 (R): 0.906 -0.025 ----- -3.016 -3.563 1.836 RESID 60 (K): 4.644 -0.410 ----- -1.835 -2.820 0.090 RESID 61 (E): -1.160 -0.067 ----- -2.809 -2.836 1.017 RESID 62 (D): 1.992 -0.272 ----- -3.042 -3.323 -1.152 RESID 63 (M): -0.507 -0.520 ----- -3.482 -2.271 -1.667 RESID 64 (T): 0.343 -0.440 ----- -1.586 -2.723 -0.166 RESID 65 (Y): 0.674 -0.336 ----- -2.923 -3.017 -0.271 RESID 66 (A): -1.498 -0.495 ----- -2.183 -1.419 0.160 RESID 67 (V): -1.752 -0.361 ----- -1.472 -2.141 -0.049 RESID 68 (R): 0.076 -0.388 ----- -0.007 -3.107 -0.221 RESID 69 (K): -0.701 -0.188 ----- -2.814 -3.440 0.498 RESID 70 (L): -6.388 0.211 ----- -3.675 -3.699 0.044 RESID 71 (D): 0.604 -0.261 ----- 0.308 -3.234 -0.714 RESID 72 (N): 7.455 -0.003 ----- -2.799 -2.899 0.390 RESID 73 (T): -2.022 0.366 ----- -4.537 0.610 -0.219 RESID 74 (K): -0.656 -1.232 ----- -2.331 -4.556 -0.248 RESID 75 (F): 13.035 -0.151 ----- -3.583 -2.375 0.454 RESID 76 (R): 0.801 0.597 ----- -4.890 0.146 0.484 RESID 77 (S): 3.185 -0.359 ----- -3.523 -1.028 0.536 RESID 78 (H): -6.372 -0.028 ----- -2.126 -5.758 0.889 RESID 79 (E): -2.195 0.053 ----- -3.243 -1.526 -0.660 RESID 80 (G): 0.710 ----- ----- -2.952 ----- -0.252 RESID 81 (E): 1.858 -0.449 ----- -0.988 -1.977 -0.800 RESID 82 (T): 3.783 0.489 ----- -3.242 -2.517 0.236 RESID 83 (A): -2.793 -0.539 ----- -1.325 -0.790 -0.001 RESID 84 (Y): 3.100 -0.689 ----- 0.596 -4.199 0.093 RESID 85 (I): 2.213 -0.095 ----- -1.698 -4.168 -0.717 RESID 86 (R): -4.005 0.511 ----- -5.562 -5.000 -0.075 RESID 87 (V): -3.162 0.436 ----- -4.546 0.103 0.302 RESID 88 (K): 0.701 0.077 ----- -2.703 -1.390 -0.066 RESID 89 (V): -0.089 0.068 ----- -0.246 -2.348 0.042 DATA CS_STAT_INFO N RMS: 3.798 ppm Count: 82 Average Difference: 0.144 +/- 3.819 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 78 Average Difference: 0.081 +/- 0.360 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: 2.864 ppm Count: 86 Average Difference: 2.593 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 2.977 ppm Count: 80 Average Difference: 2.694 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 82 Average Difference: -0.018 +/- 0.538 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 5.276 -0.743 RESID 2 (A): CA 47.885 47.885 51.175 -3.290 RESID 2 (A): CB 15.622 15.622 20.140 -4.519 RESID 3 (P): HA 4.826 4.826 5.039 -0.213 RESID 3 (P): CA 58.309 58.309 62.718 -4.409 RESID 3 (P): CB 27.792 27.792 32.769 -4.977 RESID 4 (R): N 121.678 121.678 117.793 3.885 RESID 4 (R): HA 4.221 4.221 4.840 -0.619 RESID 4 (R): CA 53.575 53.575 55.529 -1.954 RESID 4 (R): CB 28.467 28.467 32.614 -4.147 RESID 4 (R): H 8.483 8.483 8.878 -0.395 RESID 5 (G): N 109.928 109.928 108.932 0.996 RESID 5 (G): CA 42.668 42.668 44.862 -2.194 RESID 5 (G): H 8.344 8.344 8.229 0.115 RESID 6 (R): N 120.896 120.896 119.667 1.229 RESID 6 (R): HA 4.142 4.142 4.723 -0.581 RESID 6 (R): CA 53.519 53.519 55.273 -1.754 RESID 6 (R): CB 28.218 28.218 30.749 -2.531 RESID 6 (R): H 8.144 8.144 8.192 -0.048 RESID 7 (Y): N 121.118 121.118 122.019 -0.901 RESID 7 (Y): HA 4.560 4.560 4.775 -0.215 RESID 7 (Y): CA 54.805 54.805 57.206 -2.401 RESID 7 (Y): CB 36.504 36.504 40.408 -3.904 RESID 7 (Y): H 8.218 8.218 8.230 -0.012 RESID 8 (G): N 110.613 110.613 110.721 -0.108 RESID 8 (G): CA 41.905 41.905 44.318 -2.413 RESID 8 (G): H 8.021 8.021 7.931 0.090 RESID 9 (P): HA 4.567 4.567 4.673 -0.106 RESID 9 (P): CA 58.800 58.800 61.590 -2.790 RESID 9 (P): CB 28.361 28.361 31.376 -3.015 RESID 10 (P): HA 4.364 4.364 4.467 -0.103 RESID 10 (P): CA 60.414 60.414 63.036 -2.622 RESID 10 (P): CB 29.467 29.467 30.922 -1.455 RESID 11 (S): N 116.042 116.042 119.992 -3.950 RESID 11 (S): HA 4.394 4.394 4.583 -0.189 RESID 11 (S): CA 55.641 55.641 57.851 -2.210 RESID 11 (S): CB 61.349 61.349 64.539 -3.190 RESID 11 (S): H 8.263 8.263 8.130 0.133 RESID 12 (R): N 123.432 123.432 122.897 0.535 RESID 12 (R): HA 4.289 4.289 4.283 0.006 RESID 12 (R): CA 53.311 53.311 56.389 -3.078 RESID 12 (R): CB 28.726 28.726 30.954 -2.228 RESID 12 (R): H 8.317 8.317 8.560 -0.243 RESID 13 (R): N 119.550 119.550 120.754 -1.204 RESID 13 (R): CB 28.583 28.583 29.336 -0.753 RESID 13 (R): H 7.967 7.967 8.588 -0.621 RESID 14 (S): N 117.366 117.366 118.281 -0.915 RESID 14 (S): HA 4.588 4.588 4.388 0.200 RESID 14 (S): CA 54.505 54.505 58.604 -4.099 RESID 14 (S): CB 63.906 63.906 64.083 -0.177 RESID 14 (S): H 8.660 8.660 8.395 0.265 RESID 15 (E): N 116.212 116.212 121.041 -4.829 RESID 15 (E): HA 4.312 4.312 4.198 0.114 RESID 15 (E): CA 52.947 52.947 57.116 -4.169 RESID 15 (E): CB 27.107 27.107 27.631 -0.524 RESID 15 (E): H 8.472 8.472 8.964 -0.492 RESID 16 (N): N 120.295 120.295 115.001 5.294 RESID 16 (N): HA 4.997 4.997 4.914 0.083 RESID 16 (N): CA 49.931 49.931 52.600 -2.669 RESID 16 (N): CB 34.311 34.311 40.413 -6.102 RESID 16 (N): H 8.326 8.326 8.415 -0.089 RESID 17 (R): N 123.774 123.774 120.859 2.915 RESID 17 (R): HA 5.269 5.269 4.818 0.451 RESID 17 (R): CA 52.840 52.840 54.995 -2.155 RESID 17 (R): CB 31.422 31.422 33.613 -2.191 RESID 17 (R): H 7.726 7.726 7.460 0.266 RESID 18 (V): N 117.634 117.634 120.608 -2.974 RESID 18 (V): HA 5.042 5.042 5.012 0.030 RESID 18 (V): CA 56.090 56.090 59.968 -3.878 RESID 18 (V): CB 31.746 31.746 35.157 -3.411 RESID 18 (V): H 9.197 9.197 8.209 0.988 RESID 19 (V): N 119.956 119.956 114.215 5.741 RESID 19 (V): HA 4.925 4.925 4.614 0.311 RESID 19 (V): CA 57.771 57.771 60.896 -3.125 RESID 19 (V): CB 31.575 31.575 35.133 -3.558 RESID 19 (V): H 9.111 9.111 8.887 0.224 RESID 20 (V): N 125.976 125.976 117.644 8.332 RESID 20 (V): HA 5.369 5.369 5.080 0.289 RESID 20 (V): CA 56.514 56.514 60.036 -3.522 RESID 20 (V): CB 32.047 32.047 35.989 -3.942 RESID 20 (V): H 8.678 8.678 8.623 0.055 RESID 21 (S): N 117.905 117.905 114.808 3.097 RESID 21 (S): HA 5.075 5.075 5.124 -0.049 RESID 21 (S): CA 54.228 54.228 57.087 -2.858 RESID 21 (S): CB 63.312 63.312 66.320 -3.008 RESID 21 (S): H 8.917 8.917 8.930 -0.013 RESID 22 (G): N 108.144 108.144 108.316 -0.172 RESID 22 (G): CA 42.465 42.465 45.527 -3.062 RESID 22 (G): H 8.079 8.079 8.218 -0.139 RESID 23 (L): N 119.379 119.379 121.845 -2.466 RESID 23 (L): HA 3.423 3.423 4.081 -0.658 RESID 23 (L): CA 50.873 50.873 53.187 -2.314 RESID 23 (L): CB 38.078 38.078 40.168 -2.090 RESID 23 (L): H 8.485 8.485 7.639 0.846 RESID 24 (P): CB 27.899 27.899 30.885 -2.986 RESID 25 (P): HA 4.258 4.258 4.328 -0.070 RESID 25 (P): CA 62.759 62.759 64.423 -1.664 RESID 25 (P): CB 29.229 29.229 32.012 -2.783 RESID 26 (S): N 106.249 106.249 115.508 -9.259 RESID 26 (S): HA 4.319 4.319 4.678 -0.359 RESID 26 (S): CA 55.722 55.722 57.433 -1.711 RESID 26 (S): CB 61.171 61.171 62.645 -1.474 RESID 26 (S): H 7.309 7.309 8.476 -1.167 RESID 27 (G): N 107.883 107.883 107.827 0.056 RESID 27 (G): CA 44.204 44.204 44.473 -0.269 RESID 27 (G): H 8.075 8.075 7.323 0.752 RESID 28 (S): N 123.917 123.917 114.782 9.135 RESID 28 (S): HA 4.903 4.903 4.676 0.227 RESID 28 (S): CA 53.260 53.260 55.597 -2.337 RESID 28 (S): CB 64.609 64.609 66.360 -1.751 RESID 28 (S): H 9.021 9.021 8.107 0.914 RESID 29 (W): N 120.079 120.079 120.685 -0.606 RESID 29 (W): HA 4.024 4.024 4.466 -0.442 RESID 29 (W): CA 58.064 58.064 59.615 -1.551 RESID 29 (W): CB 25.222 25.222 28.930 -3.708 RESID 29 (W): H 9.042 9.042 8.120 0.922 RESID 30 (Q): N 123.085 123.085 120.193 2.892 RESID 30 (Q): HA 3.194 3.194 3.906 -0.712 RESID 30 (Q): CA 56.966 56.966 59.020 -2.054 RESID 30 (Q): CB 24.684 24.684 27.200 -2.516 RESID 30 (Q): H 7.587 7.587 7.462 0.125 RESID 31 (D): N 120.127 120.127 119.442 0.685 RESID 31 (D): HA 4.150 4.150 4.361 -0.211 RESID 31 (D): CA 54.335 54.335 56.529 -2.195 RESID 31 (D): CB 39.272 39.272 40.236 -0.964 RESID 31 (D): H 7.697 7.697 8.180 -0.483 RESID 32 (L): N 122.010 122.010 122.034 -0.024 RESID 32 (L): HA 4.205 4.205 4.345 -0.140 RESID 32 (L): CA 55.539 55.539 58.429 -2.890 RESID 32 (L): CB 39.001 39.001 41.526 -2.526 RESID 32 (L): H 8.260 8.260 8.058 0.202 RESID 33 (K): N 120.333 120.333 117.362 2.971 RESID 33 (K): HA 3.512 3.512 4.065 -0.553 RESID 33 (K): CA 58.485 58.485 59.626 -1.141 RESID 33 (K): CB 29.639 29.639 32.484 -2.845 RESID 33 (K): H 8.506 8.506 8.370 0.136 RESID 34 (D): N 117.666 117.666 116.548 1.118 RESID 34 (D): HA 4.283 4.283 4.502 -0.219 RESID 34 (D): CA 54.882 54.882 56.665 -1.783 RESID 34 (D): CB 37.540 37.540 41.645 -4.106 RESID 34 (D): H 8.353 8.353 7.770 0.583 RESID 35 (H): N 119.654 119.654 117.797 1.857 RESID 35 (H): HA 4.107 4.107 4.565 -0.458 RESID 35 (H): CA 57.324 57.324 57.437 -0.113 RESID 35 (H): CB 30.265 30.265 31.597 -1.332 RESID 35 (H): H 7.943 7.943 8.331 -0.388 RESID 36 (M): N 111.628 111.628 121.261 -9.633 RESID 36 (M): HA 4.572 4.572 4.721 -0.149 RESID 36 (M): CA 52.172 52.172 55.562 -3.390 RESID 36 (M): CB 31.060 31.060 31.951 -0.891 RESID 36 (M): H 7.812 7.812 8.482 -0.670 RESID 37 (R): N 119.419 119.419 119.924 -0.505 RESID 37 (R): HA 4.633 4.633 4.566 0.067 RESID 37 (R): CA 55.407 55.407 55.953 -0.546 RESID 37 (R): CB 27.001 27.001 29.026 -2.025 RESID 37 (R): H 7.929 7.929 8.044 -0.115 RESID 38 (E): N 118.450 118.450 118.677 -0.227 RESID 38 (E): HA 3.987 3.987 4.438 -0.451 RESID 38 (E): CA 55.587 55.587 56.639 -1.052 RESID 38 (E): CB 27.457 27.457 30.634 -3.177 RESID 38 (E): H 7.524 7.524 8.300 -0.776 RESID 39 (A): N 118.496 118.496 122.245 -3.749 RESID 39 (A): HA 3.979 3.979 4.736 -0.757 RESID 39 (A): CA 50.226 50.226 51.676 -1.450 RESID 39 (A): CB 17.657 17.657 19.454 -1.798 RESID 39 (A): H 7.958 7.958 8.067 -0.109 RESID 40 (G): N 101.970 101.970 107.987 -6.017 RESID 40 (G): CA 41.520 41.520 44.950 -3.430 RESID 40 (G): H 7.172 7.172 8.021 -0.849 RESID 41 (D): N 116.412 116.412 120.808 -4.396 RESID 41 (D): HA 4.451 4.451 4.836 -0.385 RESID 41 (D): CA 53.248 53.248 53.119 0.129 RESID 41 (D): CB 38.386 38.386 43.730 -5.344 RESID 41 (D): H 7.917 7.917 8.348 -0.431 RESID 42 (V): N 128.043 128.043 119.466 8.577 RESID 42 (V): HA 4.026 4.026 4.040 -0.014 RESID 42 (V): CA 58.823 58.823 61.048 -2.225 RESID 42 (V): CB 31.944 31.944 34.479 -2.535 RESID 42 (V): H 8.366 8.366 8.152 0.214 RESID 43 (C): N 122.686 122.686 124.258 -1.572 RESID 43 (C): HA 4.779 4.779 4.610 0.169 RESID 43 (C): CA 54.138 54.138 57.988 -3.850 RESID 43 (C): CB 26.655 26.655 29.692 -3.037 RESID 43 (C): H 8.800 8.800 8.393 0.407 RESID 44 (Y): N 122.582 122.582 121.563 1.019 RESID 44 (Y): HA 4.436 4.436 4.661 -0.225 RESID 44 (Y): CA 55.788 55.788 57.590 -1.802 RESID 44 (Y): CB 39.803 39.803 41.858 -2.055 RESID 44 (Y): H 7.420 7.420 7.663 -0.243 RESID 45 (A): N 127.108 127.108 128.590 -1.482 RESID 45 (A): HA 4.941 4.941 4.873 0.068 RESID 45 (A): CA 48.035 48.035 51.393 -3.358 RESID 45 (A): CB 20.239 20.239 22.119 -1.879 RESID 45 (A): H 7.107 7.107 7.769 -0.662 RESID 46 (D): N 117.612 117.612 121.270 -3.658 RESID 46 (D): HA 4.623 4.623 4.983 -0.360 RESID 46 (D): CA 50.519 50.519 53.473 -2.954 RESID 46 (D): CB 41.793 41.793 44.685 -2.892 RESID 46 (D): H 8.463 8.463 8.735 -0.272 RESID 47 (V): N 116.535 116.535 119.137 -2.602 RESID 47 (V): HA 4.246 4.246 4.358 -0.112 RESID 47 (V): CA 58.057 58.057 60.548 -2.491 RESID 47 (V): CB 32.901 32.901 35.335 -2.434 RESID 47 (V): H 8.096 8.096 8.282 -0.186 RESID 48 (Y): N 124.428 124.428 117.430 6.998 RESID 48 (Y): HA 4.943 4.943 4.936 0.007 RESID 48 (Y): CA 53.268 53.268 56.625 -3.357 RESID 48 (Y): CB 36.185 36.185 39.132 -2.947 RESID 48 (Y): H 8.673 8.673 7.400 1.273 RESID 49 (R): N 117.750 117.750 121.711 -3.961 RESID 49 (R): HA 4.189 4.189 4.385 -0.196 RESID 49 (R): CA 55.114 55.114 56.881 -1.767 RESID 49 (R): CB 26.710 26.710 28.567 -1.857 RESID 49 (R): H 8.520 8.520 8.806 -0.286 RESID 50 (D): N 117.696 117.696 119.346 -1.650 RESID 50 (D): HA 4.580 4.580 4.768 -0.188 RESID 50 (D): CA 50.176 50.176 53.849 -3.673 RESID 50 (D): CB 37.905 37.905 42.550 -4.645 RESID 50 (D): H 7.960 7.960 7.991 -0.031 RESID 51 (G): N 108.367 108.367 109.144 -0.777 RESID 51 (G): CA 43.563 43.563 45.234 -1.671 RESID 51 (G): H 8.053 8.053 7.839 0.214 RESID 52 (T): N 109.991 109.991 111.009 -1.018 RESID 52 (T): HA 5.497 5.497 4.923 0.574 RESID 52 (T): CA 57.040 57.040 59.015 -1.975 RESID 52 (T): CB 69.847 69.847 72.051 -2.204 RESID 52 (T): H 7.637 7.637 7.251 0.386 RESID 53 (G): N 105.727 105.727 106.774 -1.047 RESID 53 (G): CA 43.298 43.298 44.139 -0.841 RESID 53 (G): H 8.801 8.801 8.290 0.511 RESID 54 (V): N 117.327 117.327 118.921 -1.594 RESID 54 (V): HA 5.357 5.357 4.673 0.684 RESID 54 (V): CA 56.820 56.820 61.701 -4.881 RESID 54 (V): CB 33.723 33.723 35.952 -2.229 RESID 54 (V): H 8.585 8.585 9.124 -0.539 RESID 55 (V): N 120.925 120.925 123.955 -3.030 RESID 55 (V): HA 4.631 4.631 5.062 -0.431 RESID 55 (V): CA 57.980 57.980 59.871 -1.891 RESID 55 (V): CB 32.788 32.788 36.350 -3.562 RESID 55 (V): H 8.475 8.475 9.140 -0.665 RESID 56 (E): N 123.932 123.932 121.206 2.726 RESID 56 (E): HA 4.998 4.998 5.011 -0.013 RESID 56 (E): CA 51.359 51.359 55.358 -3.998 RESID 56 (E): CB 29.074 29.074 33.379 -4.305 RESID 56 (E): H 8.896 8.896 8.363 0.533 RESID 57 (F): N 120.441 120.441 123.599 -3.158 RESID 57 (F): HA 4.989 4.989 4.773 0.216 RESID 57 (F): CA 55.075 55.075 57.351 -2.276 RESID 57 (F): CB 39.280 39.280 40.614 -1.334 RESID 57 (F): H 8.549 8.549 9.170 -0.621 RESID 58 (V): N 125.263 125.263 120.236 5.027 RESID 58 (V): HA 3.572 3.572 3.863 -0.291 RESID 58 (V): CA 64.393 64.393 65.259 -0.866 RESID 58 (V): CB 29.561 29.561 32.484 -2.923 RESID 58 (V): H 8.123 8.123 8.246 -0.123 RESID 59 (R): N 117.434 117.434 116.828 0.606 RESID 59 (R): HA 4.713 4.713 4.584 0.129 RESID 59 (R): CA 52.041 52.041 54.316 -2.275 RESID 59 (R): CB 29.608 29.608 32.824 -3.216 RESID 59 (R): H 9.504 9.504 8.484 1.020 RESID 60 (K): N 127.390 127.390 122.715 4.675 RESID 60 (K): HA 3.626 3.626 4.135 -0.509 RESID 60 (K): CA 57.425 57.425 59.971 -2.546 RESID 60 (K): CB 29.640 29.640 32.348 -2.708 RESID 60 (K): H 8.955 8.955 8.856 0.099 RESID 61 (E): N 117.610 117.610 118.901 -1.291 RESID 61 (E): HA 3.973 3.973 4.042 -0.069 RESID 61 (E): CA 56.872 56.872 59.894 -3.022 RESID 61 (E): CB 26.091 26.091 28.445 -2.354 RESID 61 (E): H 9.814 9.814 8.871 0.943 RESID 62 (D): N 121.439 121.439 120.697 0.742 RESID 62 (D): HA 4.349 4.349 4.519 -0.170 RESID 62 (D): CA 53.423 53.423 56.987 -3.564 RESID 62 (D): CB 37.270 37.270 40.629 -3.359 RESID 62 (D): H 6.760 6.760 8.341 -1.581 RESID 63 (M): N 120.225 120.225 120.071 0.154 RESID 63 (M): HA 3.070 3.070 3.608 -0.538 RESID 63 (M): CA 56.211 56.211 58.601 -2.390 RESID 63 (M): CB 30.414 30.414 32.176 -1.762 RESID 63 (M): H 6.863 6.863 8.537 -1.674 RESID 64 (T): N 113.874 113.874 115.259 -1.385 RESID 64 (T): HA 3.663 3.663 3.955 -0.292 RESID 64 (T): CA 63.733 63.733 66.874 -3.140 RESID 64 (T): CB 65.692 65.692 68.564 -2.872 RESID 64 (T): H 7.900 7.900 8.240 -0.340 RESID 65 (Y): N 122.573 122.573 122.093 0.480 RESID 65 (Y): HA 4.005 4.005 4.104 -0.099 RESID 65 (Y): CA 58.450 58.450 61.669 -3.219 RESID 65 (Y): CB 35.698 35.698 38.322 -2.624 RESID 65 (Y): H 7.530 7.530 8.262 -0.733 RESID 66 (A): N 120.898 120.898 120.883 0.015 RESID 66 (A): HA 3.638 3.638 4.185 -0.547 RESID 66 (A): CA 53.022 53.022 55.107 -2.085 RESID 66 (A): CB 16.582 16.582 18.020 -1.438 RESID 66 (A): H 8.144 8.144 7.732 0.412 RESID 67 (V): N 115.474 115.474 115.846 -0.372 RESID 67 (V): HA 3.316 3.316 3.779 -0.463 RESID 67 (V): CA 63.649 63.649 64.572 -0.923 RESID 67 (V): CB 29.462 29.462 31.324 -1.862 RESID 67 (V): H 7.602 7.602 7.561 0.041 RESID 68 (R): N 116.635 116.635 118.498 -1.863 RESID 68 (R): HA 4.042 4.042 4.320 -0.278 RESID 68 (R): CA 55.989 55.989 57.187 -1.198 RESID 68 (R): CB 28.452 28.452 31.434 -2.982 RESID 68 (R): H 7.531 7.531 7.699 -0.168 RESID 69 (K): N 115.566 115.566 116.214 -0.648 RESID 69 (K): HA 4.221 4.221 4.439 -0.218 RESID 69 (K): CA 53.569 53.569 56.483 -2.914 RESID 69 (K): CB 30.993 30.993 34.363 -3.370 RESID 69 (K): H 8.664 8.664 8.279 0.385 RESID 70 (L): N 114.943 114.943 120.236 -5.293 RESID 70 (L): HA 4.826 4.826 4.621 0.205 RESID 70 (L): CA 51.486 51.486 55.162 -3.676 RESID 70 (L): CB 39.265 39.265 42.560 -3.296 RESID 70 (L): H 8.164 8.164 7.975 0.189 RESID 71 (D): N 119.864 119.864 119.305 0.559 RESID 71 (D): HA 4.392 4.392 4.729 -0.337 RESID 71 (D): CA 54.184 54.184 53.393 0.791 RESID 71 (D): CB 39.463 39.463 42.741 -3.278 RESID 71 (D): H 6.910 6.910 7.606 -0.696 RESID 72 (N): N 123.602 123.602 118.123 5.479 RESID 72 (N): HA 4.681 4.681 4.602 0.079 RESID 72 (N): CA 51.702 51.702 54.391 -2.689 RESID 72 (N): CB 35.060 35.060 38.056 -2.996 RESID 72 (N): H 9.037 9.037 8.730 0.307 RESID 73 (T): N 105.063 105.063 110.033 -4.970 RESID 73 (T): HA 4.674 4.674 4.362 0.312 RESID 73 (T): CA 57.397 57.397 62.529 -5.132 RESID 73 (T): CB 70.412 70.412 70.543 -0.131 RESID 73 (T): H 7.187 7.187 7.849 -0.662 RESID 74 (K): N 120.141 120.141 120.019 0.122 RESID 74 (K): HA 3.656 3.656 4.749 -1.093 RESID 74 (K): CA 53.833 53.833 57.349 -3.516 RESID 74 (K): CB 29.905 29.905 34.401 -4.496 RESID 74 (K): H 8.384 8.384 8.254 0.130 RESID 75 (F): N 132.829 132.829 119.077 13.752 RESID 75 (F): HA 4.316 4.316 4.066 0.250 RESID 75 (F): CA 53.203 53.203 55.816 -2.613 RESID 75 (F): CB 40.456 40.456 42.750 -2.294 RESID 75 (F): H 9.243 9.243 8.635 0.608 RESID 76 (R): N 128.489 128.489 120.340 8.149 RESID 76 (R): HA 4.798 4.798 4.939 -0.141 RESID 76 (R): CA 50.981 50.981 54.024 -3.043 RESID 76 (R): CB 30.374 30.374 33.723 -3.349 RESID 76 (R): H 8.293 8.293 6.749 1.544 RESID 77 (S): N 120.971 120.971 114.438 6.533 RESID 77 (S): HA 4.278 4.278 4.768 -0.490 RESID 77 (S): CA 53.406 53.406 56.857 -3.451 RESID 77 (S): CB 63.802 63.802 66.019 -2.217 RESID 77 (S): H 9.107 9.107 8.355 0.752 RESID 78 (H): N 118.463 118.463 120.847 -2.384 RESID 78 (H): HA 4.375 4.375 4.382 -0.007 RESID 78 (H): CA 55.891 55.891 57.881 -1.990 RESID 78 (H): CB 24.239 24.239 29.866 -5.627 RESID 78 (H): H 9.696 9.696 8.668 1.028 RESID 79 (E): N 116.714 116.714 118.073 -1.359 RESID 79 (E): HA 4.343 4.343 4.266 0.077 RESID 79 (E): CA 52.940 52.940 56.574 -3.634 RESID 79 (E): CB 27.513 27.513 29.852 -2.339 RESID 79 (E): H 7.053 7.053 8.217 -1.164 RESID 80 (G): N 108.106 108.106 108.408 -0.302 RESID 80 (G): CA 42.637 42.637 45.202 -2.565 RESID 80 (G): H 7.835 7.835 7.907 -0.072 RESID 81 (E): N 119.017 119.017 118.552 0.465 RESID 81 (E): HA 4.334 4.334 4.775 -0.441 RESID 81 (E): CA 53.727 53.727 54.494 -0.767 RESID 81 (E): CB 29.478 29.478 31.805 -2.328 RESID 81 (E): H 7.067 7.067 7.735 -0.668 RESID 82 (T): N 114.312 114.312 111.921 2.391 RESID 82 (T): HA 5.771 5.771 5.011 0.760 RESID 82 (T): CA 56.694 56.694 61.008 -4.314 RESID 82 (T): CB 69.359 69.359 71.015 -1.656 RESID 82 (T): H 8.499 8.499 8.350 0.149 RESID 83 (A): N 123.125 123.125 128.288 -5.163 RESID 83 (A): HA 4.441 4.441 4.651 -0.210 RESID 83 (A): CA 49.097 49.097 50.475 -1.378 RESID 83 (A): CB 21.499 21.499 21.247 0.252 RESID 83 (A): H 8.674 8.674 7.948 0.726 RESID 84 (Y): N 120.587 120.587 116.628 3.959 RESID 84 (Y): HA 4.973 4.973 5.448 -0.475 RESID 84 (Y): CA 55.900 55.900 55.856 0.044 RESID 84 (Y): CB 36.152 36.152 39.754 -3.602 RESID 84 (Y): H 8.708 8.708 8.189 0.519 RESID 85 (I): N 116.081 116.081 114.377 1.704 RESID 85 (I): HA 4.852 4.852 4.968 -0.116 RESID 85 (I): CA 56.929 56.929 58.437 -1.508 RESID 85 (I): CB 38.375 38.375 42.069 -3.694 RESID 85 (I): H 8.182 8.182 8.957 -0.775 RESID 86 (R): N 117.289 117.289 119.321 -2.032 RESID 86 (R): HA 5.237 5.237 5.274 -0.037 RESID 86 (R): CA 49.147 49.147 53.508 -4.361 RESID 86 (R): CB 27.473 27.473 34.012 -6.539 RESID 86 (R): H 8.250 8.250 8.549 -0.299 RESID 87 (V): N 121.679 121.679 122.108 -0.429 RESID 87 (V): HA 4.633 4.633 4.830 -0.197 RESID 87 (V): CA 58.639 58.639 60.166 -1.527 RESID 87 (V): CB 32.629 32.629 33.939 -1.310 RESID 87 (V): H 8.983 8.983 9.165 -0.182 RESID 88 (K): N 123.579 123.579 123.910 -0.331 RESID 88 (K): HA 4.753 4.753 4.726 0.027 RESID 88 (K): CA 51.898 51.898 53.893 -1.995 RESID 88 (K): CB 34.143 34.143 35.574 -1.431 RESID 88 (K): H 8.679 8.679 8.640 0.039 RESID 89 (V): N 119.787 119.787 121.856 -2.069 RESID 89 (V): HA 4.125 4.125 3.726 0.399 RESID 89 (V): CA 61.040 61.040 63.213 -2.173 RESID 89 (V): CB 30.341 30.341 31.886 -1.545 RESID 89 (V): H 8.454 8.454 8.614 -0.160 N HA C CA CB H RESID 3 (P): ----- -0.213 ----- -4.409 -4.977 ----- RESID 4 (R): 3.885 -0.619 ----- -1.954 -4.147 -0.395 RESID 5 (G): 0.996 ----- ----- -2.194 ----- 0.115 RESID 6 (R): 1.229 -0.581 ----- -1.754 -2.531 -0.048 RESID 7 (Y): -0.901 -0.215 ----- -2.401 -3.904 -0.012 RESID 8 (G): -0.108 ----- ----- -2.413 ----- 0.090 RESID 9 (P): ----- -0.106 ----- -2.790 -3.015 ----- RESID 10 (P): ----- -0.103 ----- -2.622 -1.455 ----- RESID 11 (S): -3.950 -0.189 ----- -2.210 -3.190 0.133 RESID 12 (R): 0.535 0.006 ----- -3.078 -2.228 -0.243 RESID 13 (R): -1.204 ----- ----- ----- -0.753 -0.621 RESID 14 (S): -0.915 0.200 ----- -4.099 -0.177 0.265 RESID 15 (E): -4.829 0.114 ----- -4.169 -0.524 -0.492 RESID 16 (N): 5.294 0.083 ----- -2.669 -6.102 -0.089 RESID 17 (R): 2.915 0.451 ----- -2.155 -2.191 0.266 RESID 18 (V): -2.974 0.030 ----- -3.878 -3.411 0.988 RESID 19 (V): 5.741 0.311 ----- -3.125 -3.558 0.224 RESID 20 (V): 8.332 0.289 ----- -3.522 -3.942 0.055 RESID 21 (S): 3.097 -0.049 ----- -2.858 -3.008 -0.013 RESID 22 (G): -0.172 ----- ----- -3.062 ----- -0.139 RESID 23 (L): -2.466 -0.658 ----- -2.314 -2.090 0.846 RESID 24 (P): ----- ----- ----- ----- -2.986 ----- RESID 25 (P): ----- -0.070 ----- -1.664 -2.783 ----- RESID 26 (S): -9.259 -0.359 ----- -1.711 -1.474 -1.167 RESID 27 (G): 0.056 ----- ----- -0.269 ----- 0.752 RESID 28 (S): 9.135 0.227 ----- -2.337 -1.751 0.914 RESID 29 (W): -0.606 -0.442 ----- -1.551 -3.708 0.922 RESID 30 (Q): 2.892 -0.712 ----- -2.054 -2.516 0.125 RESID 31 (D): 0.685 -0.211 ----- -2.195 -0.964 -0.483 RESID 32 (L): -0.024 -0.140 ----- -2.890 -2.526 0.202 RESID 33 (K): 2.971 -0.553 ----- -1.141 -2.845 0.136 RESID 34 (D): 1.118 -0.219 ----- -1.783 -4.106 0.583 RESID 35 (H): 1.857 -0.458 ----- -0.113 -1.332 -0.388 RESID 36 (M): -9.633 -0.149 ----- -3.390 -0.891 -0.670 RESID 37 (R): -0.505 0.067 ----- -0.546 -2.025 -0.115 RESID 38 (E): -0.227 -0.451 ----- -1.052 -3.177 -0.776 RESID 39 (A): -3.749 -0.757 ----- -1.450 -1.798 -0.109 RESID 40 (G): -6.017 ----- ----- -3.430 ----- -0.849 RESID 41 (D): -4.396 -0.385 ----- 0.129 -5.344 -0.431 RESID 42 (V): 8.577 -0.014 ----- -2.225 -2.535 0.214 RESID 43 (C): -1.572 0.169 ----- -3.850 -3.037 0.407 RESID 44 (Y): 1.019 -0.225 ----- -1.802 -2.055 -0.243 RESID 45 (A): -1.482 0.068 ----- -3.358 -1.879 -0.662 RESID 46 (D): -3.658 -0.360 ----- -2.954 -2.892 -0.272 RESID 47 (V): -2.602 -0.112 ----- -2.491 -2.434 -0.186 RESID 48 (Y): 6.998 0.007 ----- -3.357 -2.947 1.273 RESID 49 (R): -3.961 -0.196 ----- -1.767 -1.857 -0.286 RESID 50 (D): -1.650 -0.188 ----- -3.673 -4.645 -0.031 RESID 51 (G): -0.777 ----- ----- -1.671 ----- 0.214 RESID 52 (T): -1.018 0.574 ----- -1.975 -2.204 0.386 RESID 53 (G): -1.047 ----- ----- -0.841 ----- 0.511 RESID 54 (V): -1.594 0.684 ----- -4.881 -2.229 -0.539 RESID 55 (V): -3.030 -0.431 ----- -1.891 -3.562 -0.665 RESID 56 (E): 2.726 -0.013 ----- -3.998 -4.305 0.533 RESID 57 (F): -3.158 0.216 ----- -2.276 -1.334 -0.621 RESID 58 (V): 5.027 -0.291 ----- -0.866 -2.923 -0.123 RESID 59 (R): 0.606 0.129 ----- -2.275 -3.216 1.020 RESID 60 (K): 4.675 -0.509 ----- -2.546 -2.708 0.099 RESID 61 (E): -1.291 -0.069 ----- -3.022 -2.354 0.943 RESID 62 (D): 0.742 -0.170 ----- -3.564 -3.359 -1.581 RESID 63 (M): 0.154 -0.538 ----- -2.390 -1.762 -1.674 RESID 64 (T): -1.385 -0.292 ----- -3.140 -2.872 -0.340 RESID 65 (Y): 0.480 -0.099 ----- -3.219 -2.624 -0.733 RESID 66 (A): 0.015 -0.547 ----- -2.085 -1.438 0.412 RESID 67 (V): -0.372 -0.463 ----- -0.923 -1.862 0.041 RESID 68 (R): -1.863 -0.278 ----- -1.198 -2.982 -0.168 RESID 69 (K): -0.648 -0.218 ----- -2.914 -3.370 0.385 RESID 70 (L): -5.293 0.205 ----- -3.676 -3.296 0.189 RESID 71 (D): 0.559 -0.337 ----- 0.791 -3.278 -0.696 RESID 72 (N): 5.479 0.079 ----- -2.689 -2.996 0.307 RESID 73 (T): -4.970 0.312 ----- -5.132 -0.131 -0.662 RESID 74 (K): 0.122 -1.093 ----- -3.516 -4.496 0.130 RESID 75 (F): 13.752 0.250 ----- -2.613 -2.294 0.608 RESID 76 (R): 8.149 -0.141 ----- -3.043 -3.349 1.544 RESID 77 (S): 6.533 -0.490 ----- -3.451 -2.217 0.752 RESID 78 (H): -2.384 -0.007 ----- -1.990 -5.627 1.028 RESID 79 (E): -1.359 0.077 ----- -3.634 -2.339 -1.164 RESID 80 (G): -0.302 ----- ----- -2.565 ----- -0.072 RESID 81 (E): 0.465 -0.441 ----- -0.767 -2.328 -0.668 RESID 82 (T): 2.391 0.760 ----- -4.314 -1.656 0.149 RESID 83 (A): -5.163 -0.210 ----- -1.378 0.252 0.726 RESID 84 (Y): 3.959 -0.475 ----- 0.044 -3.602 0.519 RESID 85 (I): 1.704 -0.116 ----- -1.508 -3.694 -0.775 RESID 86 (R): -2.032 -0.037 ----- -4.361 -6.539 -0.299 RESID 87 (V): -0.429 -0.197 ----- -1.527 -1.310 -0.182 RESID 88 (K): -0.331 0.027 ----- -1.995 -1.431 0.039 RESID 89 (V): -2.069 0.399 ----- -2.173 -1.545 -0.160 DATA CS_STAT_INFO N RMS: 3.953 ppm Count: 82 Average Difference: -0.213 +/- 3.971 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 78 Average Difference: 0.144 +/- 0.341 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: 2.695 ppm Count: 86 Average Difference: 2.431 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 3.008 ppm Count: 80 Average Difference: 2.715 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 82 Average Difference: 0.010 +/- 0.615 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 5.200 -0.667 RESID 2 (A): CA 47.885 47.885 51.380 -3.495 RESID 2 (A): CB 15.622 15.622 19.531 -3.909 RESID 3 (P): HA 4.826 4.826 4.939 -0.113 RESID 3 (P): CA 58.309 58.309 62.716 -4.407 RESID 3 (P): CB 27.792 27.792 32.604 -4.812 RESID 4 (R): N 121.678 121.678 116.846 4.832 RESID 4 (R): HA 4.221 4.221 4.352 -0.131 RESID 4 (R): CA 53.575 53.575 55.468 -1.893 RESID 4 (R): CB 28.467 28.467 31.356 -2.889 RESID 4 (R): H 8.483 8.483 8.117 0.366 RESID 5 (G): N 109.928 109.928 108.357 1.571 RESID 5 (G): CA 42.668 42.668 45.453 -2.785 RESID 5 (G): H 8.344 8.344 8.404 -0.060 RESID 6 (R): N 120.896 120.896 119.745 1.151 RESID 6 (R): HA 4.142 4.142 4.708 -0.566 RESID 6 (R): CA 53.519 53.519 55.304 -1.785 RESID 6 (R): CB 28.218 28.218 31.771 -3.553 RESID 6 (R): H 8.144 8.144 7.785 0.359 RESID 7 (Y): N 121.118 121.118 121.809 -0.691 RESID 7 (Y): HA 4.560 4.560 4.474 0.086 RESID 7 (Y): CA 54.805 54.805 58.079 -3.274 RESID 7 (Y): CB 36.504 36.504 39.219 -2.715 RESID 7 (Y): H 8.218 8.218 8.549 -0.331 RESID 8 (G): N 110.613 110.613 109.957 0.656 RESID 8 (G): CA 41.905 41.905 44.535 -2.630 RESID 8 (G): H 8.021 8.021 8.169 -0.148 RESID 9 (P): HA 4.567 4.567 4.697 -0.130 RESID 9 (P): CA 58.800 58.800 61.465 -2.665 RESID 9 (P): CB 28.361 28.361 31.297 -2.936 RESID 10 (P): HA 4.364 4.364 4.432 -0.068 RESID 10 (P): CA 60.414 60.414 63.238 -2.824 RESID 10 (P): CB 29.467 29.467 31.190 -1.723 RESID 11 (S): N 116.042 116.042 121.149 -5.107 RESID 11 (S): HA 4.394 4.394 4.667 -0.273 RESID 11 (S): CA 55.641 55.641 57.779 -2.138 RESID 11 (S): CB 61.349 61.349 64.762 -3.413 RESID 11 (S): H 8.263 8.263 8.254 0.009 RESID 12 (R): N 123.432 123.432 125.364 -1.932 RESID 12 (R): HA 4.289 4.289 4.412 -0.123 RESID 12 (R): CA 53.311 53.311 55.683 -2.372 RESID 12 (R): CB 28.726 28.726 30.555 -1.829 RESID 12 (R): H 8.317 8.317 8.663 -0.346 RESID 13 (R): N 119.550 119.550 119.466 0.084 RESID 13 (R): CB 28.583 28.583 31.178 -2.595 RESID 13 (R): H 7.967 7.967 8.720 -0.753 RESID 14 (S): N 117.366 117.366 114.181 3.185 RESID 14 (S): HA 4.588 4.588 4.674 -0.086 RESID 14 (S): CA 54.505 54.505 57.518 -3.013 RESID 14 (S): CB 63.906 63.906 65.848 -1.942 RESID 14 (S): H 8.660 8.660 7.913 0.747 RESID 15 (E): N 116.212 116.212 121.412 -5.200 RESID 15 (E): HA 4.312 4.312 4.223 0.089 RESID 15 (E): CA 52.947 52.947 56.574 -3.627 RESID 15 (E): CB 27.107 27.107 28.608 -1.501 RESID 15 (E): H 8.472 8.472 8.825 -0.353 RESID 16 (N): N 120.295 120.295 115.689 4.606 RESID 16 (N): HA 4.997 4.997 4.905 0.092 RESID 16 (N): CA 49.931 49.931 52.572 -2.641 RESID 16 (N): CB 34.311 34.311 40.240 -5.929 RESID 16 (N): H 8.326 8.326 7.954 0.372 RESID 17 (R): N 123.774 123.774 120.907 2.867 RESID 17 (R): HA 5.269 5.269 4.651 0.618 RESID 17 (R): CA 52.840 52.840 55.206 -2.366 RESID 17 (R): CB 31.422 31.422 33.220 -1.798 RESID 17 (R): H 7.726 7.726 7.801 -0.075 RESID 18 (V): N 117.634 117.634 120.552 -2.918 RESID 18 (V): HA 5.042 5.042 4.722 0.320 RESID 18 (V): CA 56.090 56.090 59.532 -3.442 RESID 18 (V): CB 31.746 31.746 35.133 -3.387 RESID 18 (V): H 9.197 9.197 7.966 1.231 RESID 19 (V): N 119.956 119.956 121.186 -1.230 RESID 19 (V): HA 4.925 4.925 4.534 0.391 RESID 19 (V): CA 57.771 57.771 61.287 -3.516 RESID 19 (V): CB 31.575 31.575 35.271 -3.696 RESID 19 (V): H 9.111 9.111 8.881 0.230 RESID 20 (V): N 125.976 125.976 126.419 -0.443 RESID 20 (V): HA 5.369 5.369 4.958 0.411 RESID 20 (V): CA 56.514 56.514 61.040 -4.526 RESID 20 (V): CB 32.047 32.047 33.689 -1.642 RESID 20 (V): H 8.678 8.678 8.948 -0.270 RESID 21 (S): N 117.905 117.905 118.209 -0.304 RESID 21 (S): HA 5.075 5.075 5.093 -0.018 RESID 21 (S): CA 54.228 54.228 56.514 -2.285 RESID 21 (S): CB 63.312 63.312 66.089 -2.777 RESID 21 (S): H 8.917 8.917 8.953 -0.036 RESID 22 (G): N 108.144 108.144 108.679 -0.535 RESID 22 (G): CA 42.465 42.465 45.109 -2.644 RESID 22 (G): H 8.079 8.079 8.508 -0.429 RESID 23 (L): N 119.379 119.379 121.811 -2.432 RESID 23 (L): HA 3.423 3.423 4.118 -0.695 RESID 23 (L): CA 50.873 50.873 53.394 -2.521 RESID 23 (L): CB 38.078 38.078 41.555 -3.477 RESID 23 (L): H 8.485 8.485 7.195 1.290 RESID 24 (P): CB 27.899 27.899 30.710 -2.811 RESID 25 (P): HA 4.258 4.258 4.320 -0.062 RESID 25 (P): CA 62.759 62.759 64.913 -2.154 RESID 25 (P): CB 29.229 29.229 31.932 -2.703 RESID 26 (S): N 106.249 106.249 112.619 -6.370 RESID 26 (S): HA 4.319 4.319 4.306 0.013 RESID 26 (S): CA 55.722 55.722 58.563 -2.841 RESID 26 (S): CB 61.171 61.171 62.929 -1.758 RESID 26 (S): H 7.309 7.309 8.493 -1.184 RESID 27 (G): N 107.883 107.883 108.745 -0.862 RESID 27 (G): CA 44.204 44.204 44.829 -0.625 RESID 27 (G): H 8.075 8.075 7.515 0.560 RESID 28 (S): N 123.917 123.917 117.333 6.584 RESID 28 (S): HA 4.903 4.903 4.861 0.042 RESID 28 (S): CA 53.260 53.260 56.093 -2.833 RESID 28 (S): CB 64.609 64.609 65.545 -0.936 RESID 28 (S): H 9.021 9.021 8.171 0.850 RESID 29 (W): N 120.079 120.079 123.021 -2.942 RESID 29 (W): HA 4.024 4.024 4.328 -0.304 RESID 29 (W): CA 58.064 58.064 60.589 -2.525 RESID 29 (W): CB 25.222 25.222 28.975 -3.753 RESID 29 (W): H 9.042 9.042 8.880 0.162 RESID 30 (Q): N 123.085 123.085 120.824 2.261 RESID 30 (Q): HA 3.194 3.194 3.610 -0.416 RESID 30 (Q): CA 56.966 56.966 59.314 -2.348 RESID 30 (Q): CB 24.684 24.684 27.181 -2.497 RESID 30 (Q): H 7.587 7.587 7.132 0.455 RESID 31 (D): N 120.127 120.127 119.297 0.830 RESID 31 (D): HA 4.150 4.150 4.287 -0.137 RESID 31 (D): CA 54.335 54.335 57.440 -3.105 RESID 31 (D): CB 39.272 39.272 40.567 -1.295 RESID 31 (D): H 7.697 7.697 7.962 -0.265 RESID 32 (L): N 122.010 122.010 120.754 1.256 RESID 32 (L): HA 4.205 4.205 4.401 -0.196 RESID 32 (L): CA 55.539 55.539 57.945 -2.406 RESID 32 (L): CB 39.001 39.001 41.557 -2.556 RESID 32 (L): H 8.260 8.260 8.496 -0.236 RESID 33 (K): N 120.333 120.333 119.654 0.679 RESID 33 (K): HA 3.512 3.512 4.101 -0.589 RESID 33 (K): CA 58.485 58.485 59.806 -1.321 RESID 33 (K): CB 29.639 29.639 32.547 -2.908 RESID 33 (K): H 8.506 8.506 8.495 0.011 RESID 34 (D): N 117.666 117.666 116.159 1.507 RESID 34 (D): HA 4.283 4.283 4.645 -0.362 RESID 34 (D): CA 54.882 54.882 55.521 -0.639 RESID 34 (D): CB 37.540 37.540 40.959 -3.419 RESID 34 (D): H 8.353 8.353 7.791 0.562 RESID 35 (H): N 119.654 119.654 117.238 2.416 RESID 35 (H): HA 4.107 4.107 4.650 -0.543 RESID 35 (H): CA 57.324 57.324 56.979 0.345 RESID 35 (H): CB 30.265 30.265 33.039 -2.774 RESID 35 (H): H 7.943 7.943 7.668 0.275 RESID 36 (M): N 111.628 111.628 122.300 -10.672 RESID 36 (M): HA 4.572 4.572 4.555 0.017 RESID 36 (M): CA 52.172 52.172 55.875 -3.703 RESID 36 (M): CB 31.060 31.060 31.934 -0.874 RESID 36 (M): H 7.812 7.812 8.346 -0.534 RESID 37 (R): N 119.419 119.419 121.560 -2.141 RESID 37 (R): HA 4.633 4.633 4.682 -0.049 RESID 37 (R): CA 55.407 55.407 55.983 -0.576 RESID 37 (R): CB 27.001 27.001 31.525 -4.524 RESID 37 (R): H 7.929 7.929 8.575 -0.646 RESID 38 (E): N 118.450 118.450 122.344 -3.894 RESID 38 (E): HA 3.987 3.987 4.283 -0.296 RESID 38 (E): CA 55.587 55.587 57.712 -2.125 RESID 38 (E): CB 27.457 27.457 29.846 -2.389 RESID 38 (E): H 7.524 7.524 8.377 -0.853 RESID 39 (A): N 118.496 118.496 118.015 0.481 RESID 39 (A): HA 3.979 3.979 4.700 -0.721 RESID 39 (A): CA 50.226 50.226 51.953 -1.727 RESID 39 (A): CB 17.657 17.657 19.581 -1.924 RESID 39 (A): H 7.958 7.958 7.997 -0.039 RESID 40 (G): N 101.970 101.970 106.611 -4.641 RESID 40 (G): CA 41.520 41.520 44.380 -2.860 RESID 40 (G): H 7.172 7.172 7.592 -0.420 RESID 41 (D): N 116.412 116.412 124.835 -8.423 RESID 41 (D): HA 4.451 4.451 4.726 -0.275 RESID 41 (D): CA 53.248 53.248 54.834 -1.586 RESID 41 (D): CB 38.386 38.386 41.224 -2.838 RESID 41 (D): H 7.917 7.917 8.652 -0.735 RESID 42 (V): N 128.043 128.043 122.037 6.006 RESID 42 (V): HA 4.026 4.026 3.951 0.075 RESID 42 (V): CA 58.823 58.823 60.567 -1.744 RESID 42 (V): CB 31.944 31.944 33.209 -1.265 RESID 42 (V): H 8.366 8.366 8.154 0.212 RESID 43 (C): N 122.686 122.686 122.261 0.425 RESID 43 (C): HA 4.779 4.779 4.625 0.154 RESID 43 (C): CA 54.138 54.138 57.532 -3.394 RESID 43 (C): CB 26.655 26.655 29.158 -2.503 RESID 43 (C): H 8.800 8.800 8.798 0.002 RESID 44 (Y): N 122.582 122.582 120.016 2.566 RESID 44 (Y): HA 4.436 4.436 4.488 -0.052 RESID 44 (Y): CA 55.788 55.788 58.291 -2.502 RESID 44 (Y): CB 39.803 39.803 41.536 -1.733 RESID 44 (Y): H 7.420 7.420 7.454 -0.034 RESID 45 (A): N 127.108 127.108 127.686 -0.578 RESID 45 (A): HA 4.941 4.941 4.926 0.015 RESID 45 (A): CA 48.035 48.035 51.587 -3.552 RESID 45 (A): CB 20.239 20.239 21.967 -1.728 RESID 45 (A): H 7.107 7.107 8.039 -0.932 RESID 46 (D): N 117.612 117.612 122.761 -5.149 RESID 46 (D): HA 4.623 4.623 4.988 -0.365 RESID 46 (D): CA 50.519 50.519 54.499 -3.980 RESID 46 (D): CB 41.793 41.793 43.676 -1.883 RESID 46 (D): H 8.463 8.463 9.217 -0.754 RESID 47 (V): N 116.535 116.535 124.912 -8.377 RESID 47 (V): HA 4.246 4.246 4.419 -0.173 RESID 47 (V): CA 58.057 58.057 60.031 -1.974 RESID 47 (V): CB 32.901 32.901 35.018 -2.117 RESID 47 (V): H 8.096 8.096 8.324 -0.228 RESID 48 (Y): N 124.428 124.428 123.603 0.825 RESID 48 (Y): HA 4.943 4.943 5.143 -0.200 RESID 48 (Y): CA 53.268 53.268 55.639 -2.371 RESID 48 (Y): CB 36.185 36.185 40.199 -4.014 RESID 48 (Y): H 8.673 8.673 8.037 0.636 RESID 49 (R): N 117.750 117.750 120.756 -3.006 RESID 49 (R): HA 4.189 4.189 4.278 -0.089 RESID 49 (R): CA 55.114 55.114 56.789 -1.675 RESID 49 (R): CB 26.710 26.710 28.974 -2.264 RESID 49 (R): H 8.520 8.520 8.868 -0.348 RESID 50 (D): N 117.696 117.696 119.381 -1.685 RESID 50 (D): HA 4.580 4.580 4.814 -0.234 RESID 50 (D): CA 50.176 50.176 53.692 -3.516 RESID 50 (D): CB 37.905 37.905 41.232 -3.327 RESID 50 (D): H 7.960 7.960 7.983 -0.023 RESID 51 (G): N 108.367 108.367 108.744 -0.377 RESID 51 (G): CA 43.563 43.563 45.736 -2.173 RESID 51 (G): H 8.053 8.053 7.852 0.201 RESID 52 (T): N 109.991 109.991 111.273 -1.282 RESID 52 (T): HA 5.497 5.497 5.029 0.468 RESID 52 (T): CA 57.040 57.040 59.578 -2.538 RESID 52 (T): CB 69.847 69.847 72.403 -2.556 RESID 52 (T): H 7.637 7.637 7.058 0.579 RESID 53 (G): N 105.727 105.727 107.121 -1.394 RESID 53 (G): CA 43.298 43.298 44.971 -1.673 RESID 53 (G): H 8.801 8.801 8.389 0.412 RESID 54 (V): N 117.327 117.327 120.080 -2.753 RESID 54 (V): HA 5.357 5.357 4.641 0.716 RESID 54 (V): CA 56.820 56.820 61.313 -4.493 RESID 54 (V): CB 33.723 33.723 36.537 -2.814 RESID 54 (V): H 8.585 8.585 9.051 -0.466 RESID 55 (V): N 120.925 120.925 121.503 -0.578 RESID 55 (V): HA 4.631 4.631 5.055 -0.424 RESID 55 (V): CA 57.980 57.980 60.473 -2.493 RESID 55 (V): CB 32.788 32.788 37.003 -4.215 RESID 55 (V): H 8.475 8.475 9.154 -0.679 RESID 56 (E): N 123.932 123.932 120.537 3.395 RESID 56 (E): HA 4.998 4.998 4.741 0.257 RESID 56 (E): CA 51.359 51.359 55.424 -4.065 RESID 56 (E): CB 29.074 29.074 33.005 -3.931 RESID 56 (E): H 8.896 8.896 8.257 0.639 RESID 57 (F): N 120.441 120.441 124.731 -4.290 RESID 57 (F): HA 4.989 4.989 5.056 -0.067 RESID 57 (F): CA 55.075 55.075 57.433 -2.358 RESID 57 (F): CB 39.280 39.280 40.934 -1.655 RESID 57 (F): H 8.549 8.549 9.245 -0.696 RESID 58 (V): N 125.263 125.263 118.375 6.888 RESID 58 (V): HA 3.572 3.572 3.981 -0.409 RESID 58 (V): CA 64.393 64.393 64.591 -0.198 RESID 58 (V): CB 29.561 29.561 32.397 -2.836 RESID 58 (V): H 8.123 8.123 8.548 -0.425 RESID 59 (R): N 117.434 117.434 116.973 0.461 RESID 59 (R): HA 4.713 4.713 4.507 0.206 RESID 59 (R): CA 52.041 52.041 54.935 -2.894 RESID 59 (R): CB 29.608 29.608 33.187 -3.579 RESID 59 (R): H 9.504 9.504 7.627 1.877 RESID 60 (K): N 127.390 127.390 123.559 3.831 RESID 60 (K): HA 3.626 3.626 4.007 -0.381 RESID 60 (K): CA 57.425 57.425 59.428 -2.003 RESID 60 (K): CB 29.640 29.640 32.419 -2.779 RESID 60 (K): H 8.955 8.955 8.871 0.084 RESID 61 (E): N 117.610 117.610 117.982 -0.372 RESID 61 (E): HA 3.973 3.973 4.032 -0.059 RESID 61 (E): CA 56.872 56.872 60.084 -3.212 RESID 61 (E): CB 26.091 26.091 29.200 -3.109 RESID 61 (E): H 9.814 9.814 8.849 0.965 RESID 62 (D): N 121.439 121.439 119.862 1.577 RESID 62 (D): HA 4.349 4.349 4.614 -0.265 RESID 62 (D): CA 53.423 53.423 56.507 -3.084 RESID 62 (D): CB 37.270 37.270 40.748 -3.478 RESID 62 (D): H 6.760 6.760 7.671 -0.911 RESID 63 (M): N 120.225 120.225 120.210 0.015 RESID 63 (M): HA 3.070 3.070 2.981 0.089 RESID 63 (M): CA 56.211 56.211 58.562 -2.351 RESID 63 (M): CB 30.414 30.414 32.060 -1.646 RESID 63 (M): H 6.863 6.863 8.020 -1.157 RESID 64 (T): N 113.874 113.874 114.456 -0.582 RESID 64 (T): HA 3.663 3.663 3.877 -0.214 RESID 64 (T): CA 63.733 63.733 66.211 -2.478 RESID 64 (T): CB 65.692 65.692 68.729 -3.037 RESID 64 (T): H 7.900 7.900 8.218 -0.318 RESID 65 (Y): N 122.573 122.573 123.097 -0.524 RESID 65 (Y): HA 4.005 4.005 4.020 -0.015 RESID 65 (Y): CA 58.450 58.450 61.289 -2.839 RESID 65 (Y): CB 35.698 35.698 38.218 -2.520 RESID 65 (Y): H 7.530 7.530 8.007 -0.477 RESID 66 (A): N 120.898 120.898 121.413 -0.515 RESID 66 (A): HA 3.638 3.638 4.044 -0.406 RESID 66 (A): CA 53.022 53.022 55.293 -2.271 RESID 66 (A): CB 16.582 16.582 17.780 -1.198 RESID 66 (A): H 8.144 8.144 8.238 -0.094 RESID 67 (V): N 115.474 115.474 115.963 -0.489 RESID 67 (V): HA 3.316 3.316 3.765 -0.449 RESID 67 (V): CA 63.649 63.649 64.913 -1.264 RESID 67 (V): CB 29.462 29.462 31.644 -2.182 RESID 67 (V): H 7.602 7.602 7.492 0.110 RESID 68 (R): N 116.635 116.635 118.307 -1.672 RESID 68 (R): HA 4.042 4.042 4.156 -0.114 RESID 68 (R): CA 55.989 55.989 57.538 -1.548 RESID 68 (R): CB 28.452 28.452 30.129 -1.677 RESID 68 (R): H 7.531 7.531 7.489 0.042 RESID 69 (K): N 115.566 115.566 115.398 0.168 RESID 69 (K): HA 4.221 4.221 4.339 -0.118 RESID 69 (K): CA 53.569 53.569 56.455 -2.886 RESID 69 (K): CB 30.993 30.993 33.649 -2.656 RESID 69 (K): H 8.664 8.664 8.040 0.624 RESID 70 (L): N 114.943 114.943 120.881 -5.938 RESID 70 (L): HA 4.826 4.826 4.543 0.283 RESID 70 (L): CA 51.486 51.486 54.278 -2.792 RESID 70 (L): CB 39.265 39.265 42.682 -3.417 RESID 70 (L): H 8.164 8.164 7.835 0.329 RESID 71 (D): N 119.864 119.864 118.323 1.541 RESID 71 (D): HA 4.392 4.392 4.604 -0.212 RESID 71 (D): CA 54.184 54.184 54.835 -0.651 RESID 71 (D): CB 39.463 39.463 42.438 -2.975 RESID 71 (D): H 6.910 6.910 7.723 -0.813 RESID 72 (N): N 123.602 123.602 119.813 3.789 RESID 72 (N): HA 4.681 4.681 4.610 0.071 RESID 72 (N): CA 51.702 51.702 54.767 -3.065 RESID 72 (N): CB 35.060 35.060 37.971 -2.911 RESID 72 (N): H 9.037 9.037 8.448 0.589 RESID 73 (T): N 105.063 105.063 109.567 -4.504 RESID 73 (T): HA 4.674 4.674 4.533 0.141 RESID 73 (T): CA 57.397 57.397 61.614 -4.217 RESID 73 (T): CB 70.412 70.412 70.275 0.137 RESID 73 (T): H 7.187 7.187 7.750 -0.563 RESID 74 (K): N 120.141 120.141 122.110 -1.969 RESID 74 (K): HA 3.656 3.656 4.673 -1.017 RESID 74 (K): CA 53.833 53.833 56.342 -2.509 RESID 74 (K): CB 29.905 29.905 33.802 -3.897 RESID 74 (K): H 8.384 8.384 8.514 -0.130 RESID 75 (F): N 132.829 132.829 123.952 8.877 RESID 75 (F): HA 4.316 4.316 4.387 -0.071 RESID 75 (F): CA 53.203 53.203 56.453 -3.250 RESID 75 (F): CB 40.456 40.456 41.903 -1.447 RESID 75 (F): H 9.243 9.243 8.926 0.317 RESID 76 (R): N 128.489 128.489 118.151 10.338 RESID 76 (R): HA 4.798 4.798 4.656 0.142 RESID 76 (R): CA 50.981 50.981 54.477 -3.496 RESID 76 (R): CB 30.374 30.374 33.443 -3.069 RESID 76 (R): H 8.293 8.293 6.450 1.843 RESID 77 (S): N 120.971 120.971 114.280 6.691 RESID 77 (S): HA 4.278 4.278 4.968 -0.690 RESID 77 (S): CA 53.406 53.406 56.559 -3.152 RESID 77 (S): CB 63.802 63.802 66.481 -2.679 RESID 77 (S): H 9.107 9.107 8.147 0.960 RESID 78 (H): N 118.463 118.463 122.282 -3.819 RESID 78 (H): HA 4.375 4.375 4.467 -0.092 RESID 78 (H): CA 55.891 55.891 57.085 -1.194 RESID 78 (H): CB 24.239 24.239 28.597 -4.358 RESID 78 (H): H 9.696 9.696 9.291 0.405 RESID 79 (E): N 116.714 116.714 118.970 -2.256 RESID 79 (E): HA 4.343 4.343 4.388 -0.045 RESID 79 (E): CA 52.940 52.940 55.262 -2.322 RESID 79 (E): CB 27.513 27.513 30.702 -3.189 RESID 79 (E): H 7.053 7.053 7.731 -0.678 RESID 80 (G): N 108.106 108.106 108.480 -0.374 RESID 80 (G): CA 42.637 42.637 46.157 -3.519 RESID 80 (G): H 7.835 7.835 7.928 -0.093 RESID 81 (E): N 119.017 119.017 117.970 1.047 RESID 81 (E): HA 4.334 4.334 4.753 -0.419 RESID 81 (E): CA 53.727 53.727 54.833 -1.106 RESID 81 (E): CB 29.478 29.478 32.705 -3.227 RESID 81 (E): H 7.067 7.067 7.708 -0.641 RESID 82 (T): N 114.312 114.312 111.410 2.902 RESID 82 (T): HA 5.771 5.771 4.531 1.240 RESID 82 (T): CA 56.694 56.694 60.426 -3.732 RESID 82 (T): CB 69.359 69.359 71.654 -2.295 RESID 82 (T): H 8.499 8.499 8.117 0.382 RESID 83 (A): N 123.125 123.125 125.312 -2.187 RESID 83 (A): HA 4.441 4.441 5.047 -0.606 RESID 83 (A): CA 49.097 49.097 50.656 -1.559 RESID 83 (A): CB 21.499 21.499 21.497 0.002 RESID 83 (A): H 8.674 8.674 8.243 0.431 RESID 84 (Y): N 120.587 120.587 117.118 3.469 RESID 84 (Y): HA 4.973 4.973 5.599 -0.626 RESID 84 (Y): CA 55.900 55.900 55.424 0.476 RESID 84 (Y): CB 36.152 36.152 40.469 -4.317 RESID 84 (Y): H 8.708 8.708 8.443 0.265 RESID 85 (I): N 116.081 116.081 114.865 1.216 RESID 85 (I): HA 4.852 4.852 5.095 -0.243 RESID 85 (I): CA 56.929 56.929 58.304 -1.375 RESID 85 (I): CB 38.375 38.375 42.245 -3.870 RESID 85 (I): H 8.182 8.182 9.088 -0.906 RESID 86 (R): N 117.289 117.289 120.196 -2.907 RESID 86 (R): HA 5.237 5.237 5.214 0.023 RESID 86 (R): CA 49.147 49.147 53.394 -4.247 RESID 86 (R): CB 27.473 27.473 33.361 -5.888 RESID 86 (R): H 8.250 8.250 8.610 -0.359 RESID 87 (V): N 121.679 121.679 124.284 -2.605 RESID 87 (V): HA 4.633 4.633 4.734 -0.101 RESID 87 (V): CA 58.639 58.639 61.435 -2.796 RESID 87 (V): CB 32.629 32.629 33.114 -0.485 RESID 87 (V): H 8.983 8.983 9.287 -0.304 RESID 88 (K): N 123.579 123.579 126.036 -2.457 RESID 88 (K): HA 4.753 4.753 4.785 -0.032 RESID 88 (K): CA 51.898 51.898 54.352 -2.454 RESID 88 (K): CB 34.143 34.143 35.475 -1.333 RESID 88 (K): H 8.679 8.679 8.784 -0.105 RESID 89 (V): N 119.787 119.787 119.997 -0.210 RESID 89 (V): HA 4.125 4.125 4.068 0.057 RESID 89 (V): CA 61.040 61.040 61.471 -0.431 RESID 89 (V): CB 30.341 30.341 32.583 -2.242 RESID 89 (V): H 8.454 8.454 8.489 -0.035 N HA C CA CB H RESID 3 (P): ----- -0.113 ----- -4.407 -4.812 ----- RESID 4 (R): 4.832 -0.131 ----- -1.893 -2.889 0.366 RESID 5 (G): 1.571 ----- ----- -2.785 ----- -0.060 RESID 6 (R): 1.151 -0.566 ----- -1.785 -3.553 0.359 RESID 7 (Y): -0.691 0.086 ----- -3.274 -2.715 -0.331 RESID 8 (G): 0.656 ----- ----- -2.630 ----- -0.148 RESID 9 (P): ----- -0.130 ----- -2.665 -2.936 ----- RESID 10 (P): ----- -0.068 ----- -2.824 -1.723 ----- RESID 11 (S): -5.107 -0.273 ----- -2.138 -3.413 0.009 RESID 12 (R): -1.932 -0.123 ----- -2.372 -1.829 -0.346 RESID 13 (R): 0.084 ----- ----- ----- -2.595 -0.753 RESID 14 (S): 3.185 -0.086 ----- -3.013 -1.942 0.747 RESID 15 (E): -5.200 0.089 ----- -3.627 -1.501 -0.353 RESID 16 (N): 4.606 0.092 ----- -2.641 -5.929 0.372 RESID 17 (R): 2.867 0.618 ----- -2.366 -1.798 -0.075 RESID 18 (V): -2.918 0.320 ----- -3.442 -3.387 1.231 RESID 19 (V): -1.230 0.391 ----- -3.516 -3.696 0.230 RESID 20 (V): -0.443 0.411 ----- -4.526 -1.642 -0.270 RESID 21 (S): -0.304 -0.018 ----- -2.285 -2.777 -0.036 RESID 22 (G): -0.535 ----- ----- -2.644 ----- -0.429 RESID 23 (L): -2.432 -0.695 ----- -2.521 -3.477 1.290 RESID 24 (P): ----- ----- ----- ----- -2.811 ----- RESID 25 (P): ----- -0.062 ----- -2.154 -2.703 ----- RESID 26 (S): -6.370 0.013 ----- -2.841 -1.758 -1.184 RESID 27 (G): -0.862 ----- ----- -0.625 ----- 0.560 RESID 28 (S): 6.584 0.042 ----- -2.833 -0.936 0.850 RESID 29 (W): -2.942 -0.304 ----- -2.525 -3.753 0.162 RESID 30 (Q): 2.261 -0.416 ----- -2.348 -2.497 0.455 RESID 31 (D): 0.830 -0.137 ----- -3.105 -1.295 -0.265 RESID 32 (L): 1.256 -0.196 ----- -2.406 -2.556 -0.236 RESID 33 (K): 0.679 -0.589 ----- -1.321 -2.908 0.011 RESID 34 (D): 1.507 -0.362 ----- -0.639 -3.419 0.562 RESID 35 (H): 2.416 -0.543 ----- 0.345 -2.774 0.275 RESID 36 (M): -10.672 0.017 ----- -3.703 -0.874 -0.534 RESID 37 (R): -2.141 -0.049 ----- -0.576 -4.524 -0.646 RESID 38 (E): -3.894 -0.296 ----- -2.125 -2.389 -0.853 RESID 39 (A): 0.481 -0.721 ----- -1.727 -1.924 -0.039 RESID 40 (G): -4.641 ----- ----- -2.860 ----- -0.420 RESID 41 (D): -8.423 -0.275 ----- -1.586 -2.838 -0.735 RESID 42 (V): 6.006 0.075 ----- -1.744 -1.265 0.212 RESID 43 (C): 0.425 0.154 ----- -3.394 -2.503 0.002 RESID 44 (Y): 2.566 -0.052 ----- -2.502 -1.733 -0.034 RESID 45 (A): -0.578 0.015 ----- -3.552 -1.728 -0.932 RESID 46 (D): -5.149 -0.365 ----- -3.980 -1.883 -0.754 RESID 47 (V): -8.377 -0.173 ----- -1.974 -2.117 -0.228 RESID 48 (Y): 0.825 -0.200 ----- -2.371 -4.014 0.636 RESID 49 (R): -3.006 -0.089 ----- -1.675 -2.264 -0.348 RESID 50 (D): -1.685 -0.234 ----- -3.516 -3.327 -0.023 RESID 51 (G): -0.377 ----- ----- -2.173 ----- 0.201 RESID 52 (T): -1.282 0.468 ----- -2.538 -2.556 0.579 RESID 53 (G): -1.394 ----- ----- -1.673 ----- 0.412 RESID 54 (V): -2.753 0.716 ----- -4.493 -2.814 -0.466 RESID 55 (V): -0.578 -0.424 ----- -2.493 -4.215 -0.679 RESID 56 (E): 3.395 0.257 ----- -4.065 -3.931 0.639 RESID 57 (F): -4.290 -0.067 ----- -2.358 -1.655 -0.696 RESID 58 (V): 6.888 -0.409 ----- -0.198 -2.836 -0.425 RESID 59 (R): 0.461 0.206 ----- -2.894 -3.579 1.877 RESID 60 (K): 3.831 -0.381 ----- -2.003 -2.779 0.084 RESID 61 (E): -0.372 -0.059 ----- -3.212 -3.109 0.965 RESID 62 (D): 1.577 -0.265 ----- -3.084 -3.478 -0.911 RESID 63 (M): 0.015 0.089 ----- -2.351 -1.646 -1.157 RESID 64 (T): -0.582 -0.214 ----- -2.478 -3.037 -0.318 RESID 65 (Y): -0.524 -0.015 ----- -2.839 -2.520 -0.477 RESID 66 (A): -0.515 -0.406 ----- -2.271 -1.198 -0.094 RESID 67 (V): -0.489 -0.449 ----- -1.264 -2.182 0.110 RESID 68 (R): -1.672 -0.114 ----- -1.548 -1.677 0.042 RESID 69 (K): 0.168 -0.118 ----- -2.886 -2.656 0.624 RESID 70 (L): -5.938 0.283 ----- -2.792 -3.417 0.329 RESID 71 (D): 1.541 -0.212 ----- -0.651 -2.975 -0.813 RESID 72 (N): 3.789 0.071 ----- -3.065 -2.911 0.589 RESID 73 (T): -4.504 0.141 ----- -4.217 0.137 -0.563 RESID 74 (K): -1.969 -1.017 ----- -2.509 -3.897 -0.130 RESID 75 (F): 8.877 -0.071 ----- -3.250 -1.447 0.317 RESID 76 (R): 10.338 0.142 ----- -3.496 -3.069 1.843 RESID 77 (S): 6.691 -0.690 ----- -3.152 -2.679 0.960 RESID 78 (H): -3.819 -0.092 ----- -1.194 -4.358 0.405 RESID 79 (E): -2.256 -0.045 ----- -2.322 -3.189 -0.678 RESID 80 (G): -0.374 ----- ----- -3.519 ----- -0.093 RESID 81 (E): 1.047 -0.419 ----- -1.106 -3.227 -0.641 RESID 82 (T): 2.902 1.240 ----- -3.732 -2.295 0.382 RESID 83 (A): -2.187 -0.606 ----- -1.559 0.002 0.431 RESID 84 (Y): 3.469 -0.626 ----- 0.476 -4.317 0.265 RESID 85 (I): 1.216 -0.243 ----- -1.375 -3.870 -0.906 RESID 86 (R): -2.907 0.023 ----- -4.247 -5.888 -0.359 RESID 87 (V): -2.605 -0.101 ----- -2.796 -0.485 -0.304 RESID 88 (K): -2.457 -0.032 ----- -2.454 -1.333 -0.105 RESID 89 (V): -0.210 0.057 ----- -0.431 -2.242 -0.035 DATA CS_STAT_INFO N RMS: 3.688 ppm Count: 82 Average Difference: 0.276 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 78 Average Difference: 0.115 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.688 ppm Count: 86 Average Difference: 2.474 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 2.913 ppm Count: 80 Average Difference: 2.683 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 82 Average Difference: 0.006 +/- 0.617 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 5.291 -0.758 RESID 2 (A): CA 47.885 47.885 51.086 -3.201 RESID 2 (A): CB 15.622 15.622 20.227 -4.605 RESID 3 (P): HA 4.826 4.826 4.959 -0.133 RESID 3 (P): CA 58.309 58.309 62.685 -4.376 RESID 3 (P): CB 27.792 27.792 33.234 -5.442 RESID 4 (R): N 121.678 121.678 117.417 4.261 RESID 4 (R): HA 4.221 4.221 4.515 -0.294 RESID 4 (R): CA 53.575 53.575 56.541 -2.966 RESID 4 (R): CB 28.467 28.467 31.887 -3.420 RESID 4 (R): H 8.483 8.483 8.848 -0.365 RESID 5 (G): N 109.928 109.928 109.003 0.925 RESID 5 (G): CA 42.668 42.668 45.115 -2.447 RESID 5 (G): H 8.344 8.344 7.914 0.430 RESID 6 (R): N 120.896 120.896 120.305 0.591 RESID 6 (R): HA 4.142 4.142 4.824 -0.682 RESID 6 (R): CA 53.519 53.519 55.883 -2.364 RESID 6 (R): CB 28.218 28.218 31.537 -3.319 RESID 6 (R): H 8.144 8.144 8.237 -0.093 RESID 7 (Y): N 121.118 121.118 123.795 -2.677 RESID 7 (Y): HA 4.560 4.560 4.604 -0.044 RESID 7 (Y): CA 54.805 54.805 57.302 -2.497 RESID 7 (Y): CB 36.504 36.504 40.754 -4.250 RESID 7 (Y): H 8.218 8.218 8.326 -0.108 RESID 8 (G): N 110.613 110.613 110.066 0.547 RESID 8 (G): CA 41.905 41.905 43.864 -1.959 RESID 8 (G): H 8.021 8.021 7.417 0.604 RESID 9 (P): HA 4.567 4.567 4.512 0.055 RESID 9 (P): CA 58.800 58.800 61.316 -2.516 RESID 9 (P): CB 28.361 28.361 31.307 -2.946 RESID 10 (P): HA 4.364 4.364 4.449 -0.085 RESID 10 (P): CA 60.414 60.414 63.394 -2.980 RESID 10 (P): CB 29.467 29.467 30.208 -0.741 RESID 11 (S): N 116.042 116.042 117.668 -1.626 RESID 11 (S): HA 4.394 4.394 4.688 -0.294 RESID 11 (S): CA 55.641 55.641 57.151 -1.510 RESID 11 (S): CB 61.349 61.349 64.761 -3.412 RESID 11 (S): H 8.263 8.263 8.086 0.177 RESID 12 (R): N 123.432 123.432 121.247 2.185 RESID 12 (R): HA 4.289 4.289 4.369 -0.080 RESID 12 (R): CA 53.311 53.311 57.076 -3.765 RESID 12 (R): CB 28.726 28.726 30.909 -2.183 RESID 12 (R): H 8.317 8.317 8.417 -0.100 RESID 13 (R): N 119.550 119.550 121.366 -1.816 RESID 13 (R): CB 28.583 28.583 31.600 -3.017 RESID 13 (R): H 7.967 7.967 8.744 -0.777 RESID 14 (S): N 117.366 117.366 113.968 3.398 RESID 14 (S): HA 4.588 4.588 4.658 -0.070 RESID 14 (S): CA 54.505 54.505 57.394 -2.889 RESID 14 (S): CB 63.906 63.906 65.469 -1.563 RESID 14 (S): H 8.660 8.660 7.968 0.692 RESID 15 (E): N 116.212 116.212 123.742 -7.530 RESID 15 (E): HA 4.312 4.312 4.281 0.031 RESID 15 (E): CA 52.947 52.947 56.343 -3.396 RESID 15 (E): CB 27.107 27.107 27.461 -0.354 RESID 15 (E): H 8.472 8.472 8.880 -0.408 RESID 16 (N): N 120.295 120.295 115.999 4.296 RESID 16 (N): HA 4.997 4.997 4.894 0.103 RESID 16 (N): CA 49.931 49.931 52.649 -2.718 RESID 16 (N): CB 34.311 34.311 40.447 -6.136 RESID 16 (N): H 8.326 8.326 8.559 -0.233 RESID 17 (R): N 123.774 123.774 120.270 3.504 RESID 17 (R): HA 5.269 5.269 4.739 0.530 RESID 17 (R): CA 52.840 52.840 54.994 -2.154 RESID 17 (R): CB 31.422 31.422 34.141 -2.719 RESID 17 (R): H 7.726 7.726 7.531 0.195 RESID 18 (V): N 117.634 117.634 118.152 -0.518 RESID 18 (V): HA 5.042 5.042 5.070 -0.028 RESID 18 (V): CA 56.090 56.090 59.382 -3.292 RESID 18 (V): CB 31.746 31.746 35.456 -3.710 RESID 18 (V): H 9.197 9.197 8.962 0.235 RESID 19 (V): N 119.956 119.956 118.358 1.598 RESID 19 (V): HA 4.925 4.925 4.687 0.238 RESID 19 (V): CA 57.771 57.771 60.574 -2.803 RESID 19 (V): CB 31.575 31.575 35.073 -3.498 RESID 19 (V): H 9.111 9.111 8.508 0.603 RESID 20 (V): N 125.976 125.976 125.652 0.324 RESID 20 (V): HA 5.369 5.369 4.974 0.395 RESID 20 (V): CA 56.514 56.514 60.255 -3.740 RESID 20 (V): CB 32.047 32.047 34.137 -2.090 RESID 20 (V): H 8.678 8.678 8.370 0.308 RESID 21 (S): N 117.905 117.905 115.697 2.208 RESID 21 (S): HA 5.075 5.075 4.986 0.089 RESID 21 (S): CA 54.228 54.228 57.166 -2.938 RESID 21 (S): CB 63.312 63.312 66.324 -3.012 RESID 21 (S): H 8.917 8.917 8.525 0.392 RESID 22 (G): N 108.144 108.144 108.702 -0.558 RESID 22 (G): CA 42.465 42.465 44.845 -2.380 RESID 22 (G): H 8.079 8.079 8.763 -0.684 RESID 23 (L): N 119.379 119.379 122.081 -2.702 RESID 23 (L): HA 3.423 3.423 4.259 -0.836 RESID 23 (L): CA 50.873 50.873 53.699 -2.825 RESID 23 (L): CB 38.078 38.078 41.365 -3.287 RESID 23 (L): H 8.485 8.485 7.498 0.987 RESID 24 (P): CB 27.899 27.899 30.641 -2.742 RESID 25 (P): HA 4.258 4.258 4.385 -0.127 RESID 25 (P): CA 62.759 62.759 64.648 -1.889 RESID 25 (P): CB 29.229 29.229 31.741 -2.512 RESID 26 (S): N 106.249 106.249 114.639 -8.390 RESID 26 (S): HA 4.319 4.319 4.671 -0.352 RESID 26 (S): CA 55.722 55.722 58.070 -2.348 RESID 26 (S): CB 61.171 61.171 63.174 -2.003 RESID 26 (S): H 7.309 7.309 7.895 -0.586 RESID 27 (G): N 107.883 107.883 110.339 -2.456 RESID 27 (G): CA 44.204 44.204 44.462 -0.258 RESID 27 (G): H 8.075 8.075 8.528 -0.453 RESID 28 (S): N 123.917 123.917 118.485 5.432 RESID 28 (S): HA 4.903 4.903 4.488 0.415 RESID 28 (S): CA 53.260 53.260 57.257 -3.997 RESID 28 (S): CB 64.609 64.609 64.270 0.339 RESID 28 (S): H 9.021 9.021 7.732 1.289 RESID 29 (W): N 120.079 120.079 123.876 -3.797 RESID 29 (W): HA 4.024 4.024 4.234 -0.210 RESID 29 (W): CA 58.064 58.064 60.029 -1.965 RESID 29 (W): CB 25.222 25.222 28.684 -3.462 RESID 29 (W): H 9.042 9.042 8.664 0.378 RESID 30 (Q): N 123.085 123.085 121.182 1.903 RESID 30 (Q): HA 3.194 3.194 4.002 -0.808 RESID 30 (Q): CA 56.966 56.966 59.294 -2.328 RESID 30 (Q): CB 24.684 24.684 27.827 -3.143 RESID 30 (Q): H 7.587 7.587 7.535 0.052 RESID 31 (D): N 120.127 120.127 120.462 -0.335 RESID 31 (D): HA 4.150 4.150 4.510 -0.360 RESID 31 (D): CA 54.335 54.335 56.995 -2.660 RESID 31 (D): CB 39.272 39.272 40.645 -1.373 RESID 31 (D): H 7.697 7.697 7.849 -0.152 RESID 32 (L): N 122.010 122.010 121.916 0.094 RESID 32 (L): HA 4.205 4.205 4.443 -0.238 RESID 32 (L): CA 55.539 55.539 58.314 -2.775 RESID 32 (L): CB 39.001 39.001 41.754 -2.753 RESID 32 (L): H 8.260 8.260 8.320 -0.060 RESID 33 (K): N 120.333 120.333 119.206 1.127 RESID 33 (K): HA 3.512 3.512 3.972 -0.460 RESID 33 (K): CA 58.485 58.485 60.020 -1.536 RESID 33 (K): CB 29.639 29.639 32.331 -2.692 RESID 33 (K): H 8.506 8.506 8.480 0.026 RESID 34 (D): N 117.666 117.666 116.421 1.245 RESID 34 (D): HA 4.283 4.283 4.471 -0.188 RESID 34 (D): CA 54.882 54.882 56.626 -1.744 RESID 34 (D): CB 37.540 37.540 41.246 -3.706 RESID 34 (D): H 8.353 8.353 7.817 0.536 RESID 35 (H): N 119.654 119.654 115.801 3.853 RESID 35 (H): HA 4.107 4.107 4.547 -0.440 RESID 35 (H): CA 57.324 57.324 58.250 -0.926 RESID 35 (H): CB 30.265 30.265 31.163 -0.898 RESID 35 (H): H 7.943 7.943 7.878 0.065 RESID 36 (M): N 111.628 111.628 119.829 -8.201 RESID 36 (M): HA 4.572 4.572 3.804 0.768 RESID 36 (M): CA 52.172 52.172 56.622 -4.450 RESID 36 (M): CB 31.060 31.060 32.321 -1.261 RESID 36 (M): H 7.812 7.812 8.251 -0.439 RESID 37 (R): N 119.419 119.419 118.554 0.865 RESID 37 (R): HA 4.633 4.633 4.145 0.488 RESID 37 (R): CA 55.407 55.407 57.530 -2.123 RESID 37 (R): CB 27.001 27.001 28.069 -1.068 RESID 37 (R): H 7.929 7.929 7.771 0.158 RESID 38 (E): N 118.450 118.450 119.768 -1.318 RESID 38 (E): HA 3.987 3.987 4.304 -0.317 RESID 38 (E): CA 55.587 55.587 57.709 -2.122 RESID 38 (E): CB 27.457 27.457 29.731 -2.274 RESID 38 (E): H 7.524 7.524 7.934 -0.410 RESID 39 (A): N 118.496 118.496 118.328 0.168 RESID 39 (A): HA 3.979 3.979 4.804 -0.825 RESID 39 (A): CA 50.226 50.226 51.825 -1.599 RESID 39 (A): CB 17.657 17.657 19.909 -2.252 RESID 39 (A): H 7.958 7.958 7.449 0.509 RESID 40 (G): N 101.970 101.970 105.808 -3.838 RESID 40 (G): CA 41.520 41.520 44.114 -2.594 RESID 40 (G): H 7.172 7.172 7.301 -0.129 RESID 41 (D): N 116.412 116.412 120.658 -4.246 RESID 41 (D): HA 4.451 4.451 4.627 -0.176 RESID 41 (D): CA 53.248 53.248 54.371 -1.123 RESID 41 (D): CB 38.386 38.386 41.942 -3.556 RESID 41 (D): H 7.917 7.917 8.291 -0.374 RESID 42 (V): N 128.043 128.043 121.110 6.933 RESID 42 (V): HA 4.026 4.026 3.819 0.207 RESID 42 (V): CA 58.823 58.823 61.380 -2.557 RESID 42 (V): CB 31.944 31.944 34.276 -2.332 RESID 42 (V): H 8.366 8.366 8.095 0.271 RESID 43 (C): N 122.686 122.686 126.339 -3.653 RESID 43 (C): HA 4.779 4.779 4.808 -0.029 RESID 43 (C): CA 54.138 54.138 57.523 -3.385 RESID 43 (C): CB 26.655 26.655 27.901 -1.246 RESID 43 (C): H 8.800 8.800 8.782 0.018 RESID 44 (Y): N 122.582 122.582 119.456 3.126 RESID 44 (Y): HA 4.436 4.436 4.486 -0.050 RESID 44 (Y): CA 55.788 55.788 58.216 -2.428 RESID 44 (Y): CB 39.803 39.803 41.394 -1.591 RESID 44 (Y): H 7.420 7.420 7.498 -0.078 RESID 45 (A): N 127.108 127.108 125.918 1.190 RESID 45 (A): HA 4.941 4.941 4.414 0.527 RESID 45 (A): CA 48.035 48.035 51.416 -3.381 RESID 45 (A): CB 20.239 20.239 21.960 -1.721 RESID 45 (A): H 7.107 7.107 7.782 -0.675 RESID 46 (D): N 117.612 117.612 120.125 -2.513 RESID 46 (D): HA 4.623 4.623 4.577 0.046 RESID 46 (D): CA 50.519 50.519 54.125 -3.606 RESID 46 (D): CB 41.793 41.793 44.435 -2.642 RESID 46 (D): H 8.463 8.463 8.426 0.037 RESID 47 (V): N 116.535 116.535 124.165 -7.630 RESID 47 (V): HA 4.246 4.246 4.101 0.145 RESID 47 (V): CA 58.057 58.057 60.953 -2.896 RESID 47 (V): CB 32.901 32.901 33.729 -0.828 RESID 47 (V): H 8.096 8.096 8.413 -0.317 RESID 48 (Y): N 124.428 124.428 124.664 -0.236 RESID 48 (Y): HA 4.943 4.943 4.697 0.246 RESID 48 (Y): CA 53.268 53.268 57.275 -4.007 RESID 48 (Y): CB 36.185 36.185 39.334 -3.149 RESID 48 (Y): H 8.673 8.673 7.608 1.065 RESID 49 (R): N 117.750 117.750 121.762 -4.012 RESID 49 (R): HA 4.189 4.189 3.893 0.296 RESID 49 (R): CA 55.114 55.114 58.339 -3.225 RESID 49 (R): CB 26.710 26.710 30.116 -3.406 RESID 49 (R): H 8.520 8.520 8.919 -0.399 RESID 50 (D): N 117.696 117.696 117.793 -0.097 RESID 50 (D): HA 4.580 4.580 4.818 -0.238 RESID 50 (D): CA 50.176 50.176 54.004 -3.828 RESID 50 (D): CB 37.905 37.905 43.148 -5.242 RESID 50 (D): H 7.960 7.960 8.054 -0.094 RESID 51 (G): N 108.367 108.367 107.343 1.024 RESID 51 (G): CA 43.563 43.563 45.482 -1.919 RESID 51 (G): H 8.053 8.053 8.582 -0.529 RESID 52 (T): N 109.991 109.991 114.718 -4.727 RESID 52 (T): HA 5.497 5.497 4.922 0.575 RESID 52 (T): CA 57.040 57.040 60.592 -3.552 RESID 52 (T): CB 69.847 69.847 72.640 -2.793 RESID 52 (T): H 7.637 7.637 7.480 0.157 RESID 53 (G): N 105.727 105.727 106.718 -0.991 RESID 53 (G): CA 43.298 43.298 45.425 -2.127 RESID 53 (G): H 8.801 8.801 8.052 0.749 RESID 54 (V): N 117.327 117.327 120.736 -3.409 RESID 54 (V): HA 5.357 5.357 4.980 0.377 RESID 54 (V): CA 56.820 56.820 59.852 -3.031 RESID 54 (V): CB 33.723 33.723 35.301 -1.578 RESID 54 (V): H 8.585 8.585 8.808 -0.223 RESID 55 (V): N 120.925 120.925 127.551 -6.626 RESID 55 (V): HA 4.631 4.631 4.920 -0.289 RESID 55 (V): CA 57.980 57.980 61.033 -3.053 RESID 55 (V): CB 32.788 32.788 36.429 -3.641 RESID 55 (V): H 8.475 8.475 9.050 -0.575 RESID 56 (E): N 123.932 123.932 122.234 1.698 RESID 56 (E): HA 4.998 4.998 4.815 0.183 RESID 56 (E): CA 51.359 51.359 55.569 -4.210 RESID 56 (E): CB 29.074 29.074 33.397 -4.323 RESID 56 (E): H 8.896 8.896 8.549 0.347 RESID 57 (F): N 120.441 120.441 124.328 -3.887 RESID 57 (F): HA 4.989 4.989 4.814 0.175 RESID 57 (F): CA 55.075 55.075 56.035 -0.960 RESID 57 (F): CB 39.280 39.280 40.533 -1.253 RESID 57 (F): H 8.549 8.549 9.353 -0.804 RESID 58 (V): N 125.263 125.263 119.215 6.048 RESID 58 (V): HA 3.572 3.572 3.952 -0.380 RESID 58 (V): CA 64.393 64.393 64.434 -0.041 RESID 58 (V): CB 29.561 29.561 32.153 -2.592 RESID 58 (V): H 8.123 8.123 8.685 -0.562 RESID 59 (R): N 117.434 117.434 116.746 0.688 RESID 59 (R): HA 4.713 4.713 4.556 0.157 RESID 59 (R): CA 52.041 52.041 54.849 -2.808 RESID 59 (R): CB 29.608 29.608 33.434 -3.826 RESID 59 (R): H 9.504 9.504 7.918 1.586 RESID 60 (K): N 127.390 127.390 122.584 4.806 RESID 60 (K): HA 3.626 3.626 4.102 -0.476 RESID 60 (K): CA 57.425 57.425 59.930 -2.505 RESID 60 (K): CB 29.640 29.640 32.502 -2.862 RESID 60 (K): H 8.955 8.955 8.917 0.038 RESID 61 (E): N 117.610 117.610 119.105 -1.495 RESID 61 (E): HA 3.973 3.973 4.085 -0.112 RESID 61 (E): CA 56.872 56.872 60.296 -3.424 RESID 61 (E): CB 26.091 26.091 29.118 -3.027 RESID 61 (E): H 9.814 9.814 8.820 0.994 RESID 62 (D): N 121.439 121.439 120.381 1.058 RESID 62 (D): HA 4.349 4.349 4.560 -0.211 RESID 62 (D): CA 53.423 53.423 57.246 -3.823 RESID 62 (D): CB 37.270 37.270 40.392 -3.122 RESID 62 (D): H 6.760 6.760 8.408 -1.648 RESID 63 (M): N 120.225 120.225 120.098 0.127 RESID 63 (M): HA 3.070 3.070 3.480 -0.410 RESID 63 (M): CA 56.211 56.211 58.599 -2.388 RESID 63 (M): CB 30.414 30.414 32.095 -1.681 RESID 63 (M): H 6.863 6.863 8.536 -1.673 RESID 64 (T): N 113.874 113.874 114.924 -1.050 RESID 64 (T): HA 3.663 3.663 3.925 -0.262 RESID 64 (T): CA 63.733 63.733 66.935 -3.202 RESID 64 (T): CB 65.692 65.692 68.702 -3.010 RESID 64 (T): H 7.900 7.900 8.372 -0.472 RESID 65 (Y): N 122.573 122.573 123.079 -0.506 RESID 65 (Y): HA 4.005 4.005 4.046 -0.041 RESID 65 (Y): CA 58.450 58.450 61.551 -3.101 RESID 65 (Y): CB 35.698 35.698 38.131 -2.433 RESID 65 (Y): H 7.530 7.530 8.587 -1.057 RESID 66 (A): N 120.898 120.898 121.832 -0.934 RESID 66 (A): HA 3.638 3.638 4.062 -0.424 RESID 66 (A): CA 53.022 53.022 55.496 -2.474 RESID 66 (A): CB 16.582 16.582 18.341 -1.759 RESID 66 (A): H 8.144 8.144 8.556 -0.412 RESID 67 (V): N 115.474 115.474 116.053 -0.579 RESID 67 (V): HA 3.316 3.316 3.858 -0.542 RESID 67 (V): CA 63.649 63.649 64.632 -0.983 RESID 67 (V): CB 29.462 29.462 30.718 -1.256 RESID 67 (V): H 7.602 7.602 7.708 -0.106 RESID 68 (R): N 116.635 116.635 118.718 -2.083 RESID 68 (R): HA 4.042 4.042 4.382 -0.340 RESID 68 (R): CA 55.989 55.989 56.144 -0.155 RESID 68 (R): CB 28.452 28.452 31.061 -2.610 RESID 68 (R): H 7.531 7.531 7.758 -0.227 RESID 69 (K): N 115.566 115.566 116.071 -0.505 RESID 69 (K): HA 4.221 4.221 4.438 -0.217 RESID 69 (K): CA 53.569 53.569 55.732 -2.163 RESID 69 (K): CB 30.993 30.993 34.288 -3.295 RESID 69 (K): H 8.664 8.664 8.221 0.443 RESID 70 (L): N 114.943 114.943 120.457 -5.514 RESID 70 (L): HA 4.826 4.826 4.729 0.097 RESID 70 (L): CA 51.486 51.486 54.739 -3.253 RESID 70 (L): CB 39.265 39.265 44.400 -5.135 RESID 70 (L): H 8.164 8.164 8.196 -0.032 RESID 71 (D): N 119.864 119.864 120.484 -0.620 RESID 71 (D): HA 4.392 4.392 4.614 -0.222 RESID 71 (D): CA 54.184 54.184 55.243 -1.059 RESID 71 (D): CB 39.463 39.463 42.242 -2.779 RESID 71 (D): H 6.910 6.910 7.688 -0.778 RESID 72 (N): N 123.602 123.602 116.153 7.449 RESID 72 (N): HA 4.681 4.681 4.575 0.106 RESID 72 (N): CA 51.702 51.702 54.439 -2.737 RESID 72 (N): CB 35.060 35.060 37.928 -2.868 RESID 72 (N): H 9.037 9.037 8.501 0.536 RESID 73 (T): N 105.063 105.063 108.425 -3.362 RESID 73 (T): HA 4.674 4.674 4.486 0.188 RESID 73 (T): CA 57.397 57.397 61.524 -4.127 RESID 73 (T): CB 70.412 70.412 70.317 0.095 RESID 73 (T): H 7.187 7.187 7.579 -0.392 RESID 74 (K): N 120.141 120.141 125.923 -5.782 RESID 74 (K): HA 3.656 3.656 4.385 -0.729 RESID 74 (K): CA 53.833 53.833 56.001 -2.168 RESID 74 (K): CB 29.905 29.905 32.771 -2.866 RESID 74 (K): H 8.384 8.384 8.548 -0.164 RESID 75 (F): N 132.829 132.829 126.533 6.296 RESID 75 (F): HA 4.316 4.316 4.488 -0.172 RESID 75 (F): CA 53.203 53.203 57.031 -3.828 RESID 75 (F): CB 40.456 40.456 41.654 -1.198 RESID 75 (F): H 9.243 9.243 8.193 1.050 RESID 76 (R): N 128.489 128.489 125.953 2.536 RESID 76 (R): HA 4.798 4.798 4.682 0.116 RESID 76 (R): CA 50.981 50.981 54.067 -3.086 RESID 76 (R): CB 30.374 30.374 31.908 -1.534 RESID 76 (R): H 8.293 8.293 7.478 0.815 RESID 77 (S): N 120.971 120.971 117.191 3.780 RESID 77 (S): HA 4.278 4.278 4.728 -0.450 RESID 77 (S): CA 53.406 53.406 56.607 -3.201 RESID 77 (S): CB 63.802 63.802 66.106 -2.304 RESID 77 (S): H 9.107 9.107 8.600 0.507 RESID 78 (H): N 118.463 118.463 117.954 0.509 RESID 78 (H): HA 4.375 4.375 4.599 -0.224 RESID 78 (H): CA 55.891 55.891 56.313 -0.422 RESID 78 (H): CB 24.239 24.239 29.824 -5.585 RESID 78 (H): H 9.696 9.696 8.369 1.327 RESID 79 (E): N 116.714 116.714 119.405 -2.691 RESID 79 (E): HA 4.343 4.343 4.397 -0.054 RESID 79 (E): CA 52.940 52.940 55.733 -2.793 RESID 79 (E): CB 27.513 27.513 29.418 -1.905 RESID 79 (E): H 7.053 7.053 7.753 -0.700 RESID 80 (G): N 108.106 108.106 107.593 0.513 RESID 80 (G): CA 42.637 42.637 45.636 -2.999 RESID 80 (G): H 7.835 7.835 8.363 -0.528 RESID 81 (E): N 119.017 119.017 118.607 0.410 RESID 81 (E): HA 4.334 4.334 4.905 -0.571 RESID 81 (E): CA 53.727 53.727 54.443 -0.716 RESID 81 (E): CB 29.478 29.478 31.119 -1.641 RESID 81 (E): H 7.067 7.067 7.846 -0.779 RESID 82 (T): N 114.312 114.312 110.990 3.322 RESID 82 (T): HA 5.771 5.771 4.938 0.833 RESID 82 (T): CA 56.694 56.694 60.458 -3.764 RESID 82 (T): CB 69.359 69.359 72.123 -2.764 RESID 82 (T): H 8.499 8.499 8.229 0.270 RESID 83 (A): N 123.125 123.125 127.734 -4.609 RESID 83 (A): HA 4.441 4.441 4.776 -0.335 RESID 83 (A): CA 49.097 49.097 50.839 -1.742 RESID 83 (A): CB 21.499 21.499 21.712 -0.213 RESID 83 (A): H 8.674 8.674 8.384 0.290 RESID 84 (Y): N 120.587 120.587 122.291 -1.704 RESID 84 (Y): HA 4.973 4.973 4.999 -0.026 RESID 84 (Y): CA 55.900 55.900 56.956 -1.056 RESID 84 (Y): CB 36.152 36.152 39.234 -3.082 RESID 84 (Y): H 8.708 8.708 8.382 0.326 RESID 85 (I): N 116.081 116.081 114.377 1.704 RESID 85 (I): HA 4.852 4.852 5.157 -0.305 RESID 85 (I): CA 56.929 56.929 58.768 -1.839 RESID 85 (I): CB 38.375 38.375 42.142 -3.768 RESID 85 (I): H 8.182 8.182 8.137 0.045 RESID 86 (R): N 117.289 117.289 118.672 -1.383 RESID 86 (R): HA 5.237 5.237 4.975 0.262 RESID 86 (R): CA 49.147 49.147 54.277 -5.130 RESID 86 (R): CB 27.473 27.473 34.627 -7.154 RESID 86 (R): H 8.250 8.250 8.449 -0.199 RESID 87 (V): N 121.679 121.679 121.769 -0.090 RESID 87 (V): HA 4.633 4.633 5.029 -0.396 RESID 87 (V): CA 58.639 58.639 59.129 -0.490 RESID 87 (V): CB 32.629 32.629 34.356 -1.727 RESID 87 (V): H 8.983 8.983 8.187 0.796 RESID 88 (K): N 123.579 123.579 126.290 -2.711 RESID 88 (K): HA 4.753 4.753 4.763 -0.010 RESID 88 (K): CA 51.898 51.898 54.277 -2.379 RESID 88 (K): CB 34.143 34.143 35.545 -1.402 RESID 88 (K): H 8.679 8.679 8.725 -0.046 RESID 89 (V): N 119.787 119.787 121.036 -1.249 RESID 89 (V): HA 4.125 4.125 4.114 0.011 RESID 89 (V): CA 61.040 61.040 62.060 -1.020 RESID 89 (V): CB 30.341 30.341 32.337 -1.996 RESID 89 (V): H 8.454 8.454 8.495 -0.041 N HA C CA CB H RESID 3 (P): ----- -0.133 ----- -4.376 -5.442 ----- RESID 4 (R): 4.261 -0.294 ----- -2.966 -3.420 -0.365 RESID 5 (G): 0.925 ----- ----- -2.447 ----- 0.430 RESID 6 (R): 0.591 -0.682 ----- -2.364 -3.319 -0.093 RESID 7 (Y): -2.677 -0.044 ----- -2.497 -4.250 -0.108 RESID 8 (G): 0.547 ----- ----- -1.959 ----- 0.604 RESID 9 (P): ----- 0.055 ----- -2.516 -2.946 ----- RESID 10 (P): ----- -0.085 ----- -2.980 -0.741 ----- RESID 11 (S): -1.626 -0.294 ----- -1.510 -3.412 0.177 RESID 12 (R): 2.185 -0.080 ----- -3.765 -2.183 -0.100 RESID 13 (R): -1.816 ----- ----- ----- -3.017 -0.777 RESID 14 (S): 3.398 -0.070 ----- -2.889 -1.563 0.692 RESID 15 (E): -7.530 0.031 ----- -3.396 -0.354 -0.408 RESID 16 (N): 4.296 0.103 ----- -2.718 -6.136 -0.233 RESID 17 (R): 3.504 0.530 ----- -2.154 -2.719 0.195 RESID 18 (V): -0.518 -0.028 ----- -3.292 -3.710 0.235 RESID 19 (V): 1.598 0.238 ----- -2.803 -3.498 0.603 RESID 20 (V): 0.324 0.395 ----- -3.740 -2.090 0.308 RESID 21 (S): 2.208 0.089 ----- -2.938 -3.012 0.392 RESID 22 (G): -0.558 ----- ----- -2.380 ----- -0.684 RESID 23 (L): -2.702 -0.836 ----- -2.825 -3.287 0.987 RESID 24 (P): ----- ----- ----- ----- -2.742 ----- RESID 25 (P): ----- -0.127 ----- -1.889 -2.512 ----- RESID 26 (S): -8.390 -0.352 ----- -2.348 -2.003 -0.586 RESID 27 (G): -2.456 ----- ----- -0.258 ----- -0.453 RESID 28 (S): 5.432 0.415 ----- -3.997 0.339 1.289 RESID 29 (W): -3.797 -0.210 ----- -1.965 -3.462 0.378 RESID 30 (Q): 1.903 -0.808 ----- -2.328 -3.143 0.052 RESID 31 (D): -0.335 -0.360 ----- -2.660 -1.373 -0.152 RESID 32 (L): 0.094 -0.238 ----- -2.775 -2.753 -0.060 RESID 33 (K): 1.127 -0.460 ----- -1.536 -2.692 0.026 RESID 34 (D): 1.245 -0.188 ----- -1.744 -3.706 0.536 RESID 35 (H): 3.853 -0.440 ----- -0.926 -0.898 0.065 RESID 36 (M): -8.201 0.768 ----- -4.450 -1.261 -0.439 RESID 37 (R): 0.865 0.488 ----- -2.123 -1.068 0.158 RESID 38 (E): -1.318 -0.317 ----- -2.122 -2.274 -0.410 RESID 39 (A): 0.168 -0.825 ----- -1.599 -2.252 0.509 RESID 40 (G): -3.838 ----- ----- -2.594 ----- -0.129 RESID 41 (D): -4.246 -0.176 ----- -1.123 -3.556 -0.374 RESID 42 (V): 6.933 0.207 ----- -2.557 -2.332 0.271 RESID 43 (C): -3.653 -0.029 ----- -3.385 -1.246 0.018 RESID 44 (Y): 3.126 -0.050 ----- -2.428 -1.591 -0.078 RESID 45 (A): 1.190 0.527 ----- -3.381 -1.721 -0.675 RESID 46 (D): -2.513 0.046 ----- -3.606 -2.642 0.037 RESID 47 (V): -7.630 0.145 ----- -2.896 -0.828 -0.317 RESID 48 (Y): -0.236 0.246 ----- -4.007 -3.149 1.065 RESID 49 (R): -4.012 0.296 ----- -3.225 -3.406 -0.399 RESID 50 (D): -0.097 -0.238 ----- -3.828 -5.242 -0.094 RESID 51 (G): 1.024 ----- ----- -1.919 ----- -0.529 RESID 52 (T): -4.727 0.575 ----- -3.552 -2.793 0.157 RESID 53 (G): -0.991 ----- ----- -2.127 ----- 0.749 RESID 54 (V): -3.409 0.377 ----- -3.031 -1.578 -0.223 RESID 55 (V): -6.626 -0.289 ----- -3.053 -3.641 -0.575 RESID 56 (E): 1.698 0.183 ----- -4.210 -4.323 0.347 RESID 57 (F): -3.887 0.175 ----- -0.960 -1.253 -0.804 RESID 58 (V): 6.048 -0.380 ----- -0.041 -2.592 -0.562 RESID 59 (R): 0.688 0.157 ----- -2.808 -3.826 1.586 RESID 60 (K): 4.806 -0.476 ----- -2.505 -2.862 0.038 RESID 61 (E): -1.495 -0.112 ----- -3.424 -3.027 0.994 RESID 62 (D): 1.058 -0.211 ----- -3.823 -3.122 -1.648 RESID 63 (M): 0.127 -0.410 ----- -2.388 -1.681 -1.673 RESID 64 (T): -1.050 -0.262 ----- -3.202 -3.010 -0.472 RESID 65 (Y): -0.506 -0.041 ----- -3.101 -2.433 -1.057 RESID 66 (A): -0.934 -0.424 ----- -2.474 -1.759 -0.412 RESID 67 (V): -0.579 -0.542 ----- -0.983 -1.256 -0.106 RESID 68 (R): -2.083 -0.340 ----- -0.155 -2.610 -0.227 RESID 69 (K): -0.505 -0.217 ----- -2.163 -3.295 0.443 RESID 70 (L): -5.514 0.097 ----- -3.253 -5.135 -0.032 RESID 71 (D): -0.620 -0.222 ----- -1.059 -2.779 -0.778 RESID 72 (N): 7.449 0.106 ----- -2.737 -2.868 0.536 RESID 73 (T): -3.362 0.188 ----- -4.127 0.095 -0.392 RESID 74 (K): -5.782 -0.729 ----- -2.168 -2.866 -0.164 RESID 75 (F): 6.296 -0.172 ----- -3.828 -1.198 1.050 RESID 76 (R): 2.536 0.116 ----- -3.086 -1.534 0.815 RESID 77 (S): 3.780 -0.450 ----- -3.201 -2.304 0.507 RESID 78 (H): 0.509 -0.224 ----- -0.422 -5.585 1.327 RESID 79 (E): -2.691 -0.054 ----- -2.793 -1.905 -0.700 RESID 80 (G): 0.513 ----- ----- -2.999 ----- -0.528 RESID 81 (E): 0.410 -0.571 ----- -0.716 -1.641 -0.779 RESID 82 (T): 3.322 0.833 ----- -3.764 -2.764 0.270 RESID 83 (A): -4.609 -0.335 ----- -1.742 -0.213 0.290 RESID 84 (Y): -1.704 -0.026 ----- -1.056 -3.082 0.326 RESID 85 (I): 1.704 -0.305 ----- -1.839 -3.768 0.045 RESID 86 (R): -1.383 0.262 ----- -5.130 -7.154 -0.199 RESID 87 (V): -0.090 -0.396 ----- -0.490 -1.727 0.796 RESID 88 (K): -2.711 -0.010 ----- -2.379 -1.402 -0.046 RESID 89 (V): -1.249 0.011 ----- -1.020 -1.996 -0.041 DATA CS_STAT_INFO N RMS: 3.433 ppm Count: 82 Average Difference: 0.401 +/- 3.430 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 78 Average Difference: 0.098 +/- 0.358 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: 2.759 ppm Count: 86 Average Difference: 2.549 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 2.981 ppm Count: 80 Average Difference: 2.651 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 82 Average Difference: -0.005 +/- 0.608 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.813 -0.280 RESID 2 (A): CA 47.885 47.885 51.268 -3.383 RESID 2 (A): CB 15.622 15.622 18.501 -2.879 RESID 3 (P): HA 4.826 4.826 4.620 0.206 RESID 3 (P): CA 58.309 58.309 62.584 -4.275 RESID 3 (P): CB 27.792 27.792 32.266 -4.474 RESID 4 (R): N 121.678 121.678 118.618 3.060 RESID 4 (R): HA 4.221 4.221 4.533 -0.312 RESID 4 (R): CA 53.575 53.575 55.470 -1.895 RESID 4 (R): CB 28.467 28.467 31.770 -3.303 RESID 4 (R): H 8.483 8.483 8.538 -0.055 RESID 5 (G): N 109.928 109.928 108.797 1.131 RESID 5 (G): CA 42.668 42.668 44.892 -2.224 RESID 5 (G): H 8.344 8.344 8.454 -0.110 RESID 6 (R): N 120.896 120.896 122.611 -1.715 RESID 6 (R): HA 4.142 4.142 4.751 -0.609 RESID 6 (R): CA 53.519 53.519 55.758 -2.239 RESID 6 (R): CB 28.218 28.218 31.935 -3.717 RESID 6 (R): H 8.144 8.144 8.154 -0.010 RESID 7 (Y): N 121.118 121.118 125.458 -4.340 RESID 7 (Y): HA 4.560 4.560 4.595 -0.035 RESID 7 (Y): CA 54.805 54.805 58.136 -3.331 RESID 7 (Y): CB 36.504 36.504 39.557 -3.053 RESID 7 (Y): H 8.218 8.218 8.419 -0.201 RESID 8 (G): N 110.613 110.613 112.156 -1.543 RESID 8 (G): CA 41.905 41.905 44.101 -2.196 RESID 8 (G): H 8.021 8.021 7.759 0.262 RESID 9 (P): HA 4.567 4.567 4.683 -0.116 RESID 9 (P): CA 58.800 58.800 61.714 -2.913 RESID 9 (P): CB 28.361 28.361 31.189 -2.828 RESID 10 (P): HA 4.364 4.364 4.462 -0.098 RESID 10 (P): CA 60.414 60.414 62.968 -2.554 RESID 10 (P): CB 29.467 29.467 29.982 -0.515 RESID 11 (S): N 116.042 116.042 116.868 -0.826 RESID 11 (S): HA 4.394 4.394 4.731 -0.337 RESID 11 (S): CA 55.641 55.641 57.876 -2.235 RESID 11 (S): CB 61.349 61.349 65.157 -3.808 RESID 11 (S): H 8.263 8.263 8.100 0.163 RESID 12 (R): N 123.432 123.432 121.050 2.382 RESID 12 (R): HA 4.289 4.289 4.783 -0.494 RESID 12 (R): CA 53.311 53.311 54.836 -1.525 RESID 12 (R): CB 28.726 28.726 31.197 -2.470 RESID 12 (R): H 8.317 8.317 8.387 -0.070 RESID 13 (R): N 119.550 119.550 119.405 0.145 RESID 13 (R): CB 28.583 28.583 30.743 -2.160 RESID 13 (R): H 7.967 7.967 8.449 -0.482 RESID 14 (S): N 117.366 117.366 114.185 3.181 RESID 14 (S): HA 4.588 4.588 4.669 -0.081 RESID 14 (S): CA 54.505 54.505 57.412 -2.907 RESID 14 (S): CB 63.906 63.906 65.008 -1.102 RESID 14 (S): H 8.660 8.660 7.821 0.839 RESID 15 (E): N 116.212 116.212 121.433 -5.221 RESID 15 (E): HA 4.312 4.312 4.140 0.172 RESID 15 (E): CA 52.947 52.947 56.972 -4.025 RESID 15 (E): CB 27.107 27.107 28.564 -1.458 RESID 15 (E): H 8.472 8.472 8.954 -0.482 RESID 16 (N): N 120.295 120.295 114.834 5.461 RESID 16 (N): HA 4.997 4.997 4.931 0.066 RESID 16 (N): CA 49.931 49.931 52.549 -2.618 RESID 16 (N): CB 34.311 34.311 40.409 -6.098 RESID 16 (N): H 8.326 8.326 8.170 0.156 RESID 17 (R): N 123.774 123.774 121.687 2.087 RESID 17 (R): HA 5.269 5.269 4.631 0.638 RESID 17 (R): CA 52.840 52.840 55.708 -2.868 RESID 17 (R): CB 31.422 31.422 32.933 -1.511 RESID 17 (R): H 7.726 7.726 7.468 0.258 RESID 18 (V): N 117.634 117.634 118.386 -0.752 RESID 18 (V): HA 5.042 5.042 5.095 -0.053 RESID 18 (V): CA 56.090 56.090 59.364 -3.274 RESID 18 (V): CB 31.746 31.746 35.460 -3.714 RESID 18 (V): H 9.197 9.197 8.328 0.869 RESID 19 (V): N 119.956 119.956 120.667 -0.711 RESID 19 (V): HA 4.925 4.925 4.863 0.062 RESID 19 (V): CA 57.771 57.771 60.365 -2.594 RESID 19 (V): CB 31.575 31.575 35.648 -4.073 RESID 19 (V): H 9.111 9.111 8.657 0.454 RESID 20 (V): N 125.976 125.976 123.722 2.254 RESID 20 (V): HA 5.369 5.369 4.944 0.425 RESID 20 (V): CA 56.514 56.514 60.727 -4.213 RESID 20 (V): CB 32.047 32.047 34.041 -1.994 RESID 20 (V): H 8.678 8.678 8.982 -0.304 RESID 21 (S): N 117.905 117.905 116.113 1.792 RESID 21 (S): HA 5.075 5.075 5.133 -0.058 RESID 21 (S): CA 54.228 54.228 56.818 -2.590 RESID 21 (S): CB 63.312 63.312 66.578 -3.266 RESID 21 (S): H 8.917 8.917 8.493 0.424 RESID 22 (G): N 108.144 108.144 108.871 -0.727 RESID 22 (G): CA 42.465 42.465 45.298 -2.833 RESID 22 (G): H 8.079 8.079 8.614 -0.535 RESID 23 (L): N 119.379 119.379 121.458 -2.079 RESID 23 (L): HA 3.423 3.423 4.137 -0.714 RESID 23 (L): CA 50.873 50.873 53.145 -2.272 RESID 23 (L): CB 38.078 38.078 41.799 -3.721 RESID 23 (L): H 8.485 8.485 7.054 1.431 RESID 24 (P): CB 27.899 27.899 31.053 -3.154 RESID 25 (P): HA 4.258 4.258 4.394 -0.136 RESID 25 (P): CA 62.759 62.759 64.772 -2.013 RESID 25 (P): CB 29.229 29.229 32.179 -2.950 RESID 26 (S): N 106.249 106.249 114.164 -7.915 RESID 26 (S): HA 4.319 4.319 4.537 -0.218 RESID 26 (S): CA 55.722 55.722 57.384 -1.662 RESID 26 (S): CB 61.171 61.171 62.899 -1.728 RESID 26 (S): H 7.309 7.309 8.026 -0.717 RESID 27 (G): N 107.883 107.883 108.967 -1.084 RESID 27 (G): CA 44.204 44.204 44.818 -0.614 RESID 27 (G): H 8.075 8.075 7.559 0.516 RESID 28 (S): N 123.917 123.917 117.930 5.987 RESID 28 (S): HA 4.903 4.903 4.734 0.169 RESID 28 (S): CA 53.260 53.260 56.436 -3.176 RESID 28 (S): CB 64.609 64.609 66.388 -1.779 RESID 28 (S): H 9.021 9.021 8.369 0.652 RESID 29 (W): N 120.079 120.079 122.011 -1.932 RESID 29 (W): HA 4.024 4.024 4.394 -0.370 RESID 29 (W): CA 58.064 58.064 59.514 -1.450 RESID 29 (W): CB 25.222 25.222 28.498 -3.276 RESID 29 (W): H 9.042 9.042 8.702 0.340 RESID 30 (Q): N 123.085 123.085 121.163 1.922 RESID 30 (Q): HA 3.194 3.194 4.010 -0.816 RESID 30 (Q): CA 56.966 56.966 59.054 -2.088 RESID 30 (Q): CB 24.684 24.684 27.484 -2.800 RESID 30 (Q): H 7.587 7.587 7.752 -0.165 RESID 31 (D): N 120.127 120.127 120.755 -0.628 RESID 31 (D): HA 4.150 4.150 4.401 -0.251 RESID 31 (D): CA 54.335 54.335 57.101 -2.766 RESID 31 (D): CB 39.272 39.272 40.666 -1.394 RESID 31 (D): H 7.697 7.697 7.961 -0.264 RESID 32 (L): N 122.010 122.010 121.604 0.406 RESID 32 (L): HA 4.205 4.205 4.386 -0.181 RESID 32 (L): CA 55.539 55.539 58.865 -3.326 RESID 32 (L): CB 39.001 39.001 41.736 -2.735 RESID 32 (L): H 8.260 8.260 8.223 0.037 RESID 33 (K): N 120.333 120.333 117.323 3.010 RESID 33 (K): HA 3.512 3.512 4.233 -0.721 RESID 33 (K): CA 58.485 58.485 57.433 1.052 RESID 33 (K): CB 29.639 29.639 32.124 -2.485 RESID 33 (K): H 8.506 8.506 8.351 0.155 RESID 34 (D): N 117.666 117.666 118.614 -0.948 RESID 34 (D): HA 4.283 4.283 4.530 -0.247 RESID 34 (D): CA 54.882 54.882 57.048 -2.166 RESID 34 (D): CB 37.540 37.540 41.264 -3.724 RESID 34 (D): H 8.353 8.353 8.209 0.144 RESID 35 (H): N 119.654 119.654 116.717 2.937 RESID 35 (H): HA 4.107 4.107 4.676 -0.569 RESID 35 (H): CA 57.324 57.324 57.387 -0.063 RESID 35 (H): CB 30.265 30.265 31.843 -1.578 RESID 35 (H): H 7.943 7.943 8.151 -0.208 RESID 36 (M): N 111.628 111.628 120.372 -8.744 RESID 36 (M): HA 4.572 4.572 4.678 -0.106 RESID 36 (M): CA 52.172 52.172 55.966 -3.794 RESID 36 (M): CB 31.060 31.060 31.369 -0.309 RESID 36 (M): H 7.812 7.812 8.676 -0.864 RESID 37 (R): N 119.419 119.419 119.584 -0.165 RESID 37 (R): HA 4.633 4.633 4.694 -0.061 RESID 37 (R): CA 55.407 55.407 55.075 0.332 RESID 37 (R): CB 27.001 27.001 29.651 -2.650 RESID 37 (R): H 7.929 7.929 8.213 -0.284 RESID 38 (E): N 118.450 118.450 123.383 -4.933 RESID 38 (E): HA 3.987 3.987 4.121 -0.134 RESID 38 (E): CA 55.587 55.587 58.848 -3.261 RESID 38 (E): CB 27.457 27.457 29.621 -2.164 RESID 38 (E): H 7.524 7.524 8.343 -0.819 RESID 39 (A): N 118.496 118.496 119.317 -0.821 RESID 39 (A): HA 3.979 3.979 4.070 -0.091 RESID 39 (A): CA 50.226 50.226 52.059 -1.833 RESID 39 (A): CB 17.657 17.657 18.617 -0.960 RESID 39 (A): H 7.958 7.958 8.293 -0.335 RESID 40 (G): N 101.970 101.970 107.017 -5.047 RESID 40 (G): CA 41.520 41.520 44.265 -2.745 RESID 40 (G): H 7.172 7.172 7.233 -0.061 RESID 41 (D): N 116.412 116.412 125.010 -8.598 RESID 41 (D): HA 4.451 4.451 4.622 -0.171 RESID 41 (D): CA 53.248 53.248 54.618 -1.370 RESID 41 (D): CB 38.386 38.386 40.471 -2.085 RESID 41 (D): H 7.917 7.917 8.605 -0.688 RESID 42 (V): N 128.043 128.043 124.763 3.280 RESID 42 (V): HA 4.026 4.026 3.761 0.265 RESID 42 (V): CA 58.823 58.823 61.719 -2.896 RESID 42 (V): CB 31.944 31.944 31.450 0.495 RESID 42 (V): H 8.366 8.366 7.872 0.494 RESID 43 (C): N 122.686 122.686 127.744 -5.058 RESID 43 (C): HA 4.779 4.779 4.327 0.452 RESID 43 (C): CA 54.138 54.138 60.274 -6.136 RESID 43 (C): CB 26.655 26.655 27.026 -0.371 RESID 43 (C): H 8.800 8.800 8.866 -0.066 RESID 44 (Y): N 122.582 122.582 120.230 2.352 RESID 44 (Y): HA 4.436 4.436 4.578 -0.142 RESID 44 (Y): CA 55.788 55.788 57.421 -1.633 RESID 44 (Y): CB 39.803 39.803 41.667 -1.864 RESID 44 (Y): H 7.420 7.420 7.690 -0.270 RESID 45 (A): N 127.108 127.108 127.984 -0.876 RESID 45 (A): HA 4.941 4.941 4.432 0.509 RESID 45 (A): CA 48.035 48.035 51.607 -3.572 RESID 45 (A): CB 20.239 20.239 21.441 -1.202 RESID 45 (A): H 7.107 7.107 7.540 -0.433 RESID 46 (D): N 117.612 117.612 122.816 -5.204 RESID 46 (D): HA 4.623 4.623 4.757 -0.134 RESID 46 (D): CA 50.519 50.519 53.314 -2.795 RESID 46 (D): CB 41.793 41.793 44.706 -2.913 RESID 46 (D): H 8.463 8.463 8.411 0.052 RESID 47 (V): N 116.535 116.535 120.362 -3.827 RESID 47 (V): HA 4.246 4.246 3.903 0.343 RESID 47 (V): CA 58.057 58.057 61.359 -3.302 RESID 47 (V): CB 32.901 32.901 35.070 -2.169 RESID 47 (V): H 8.096 8.096 8.212 -0.116 RESID 48 (Y): N 124.428 124.428 122.728 1.700 RESID 48 (Y): HA 4.943 4.943 4.980 -0.037 RESID 48 (Y): CA 53.268 53.268 56.825 -3.557 RESID 48 (Y): CB 36.185 36.185 39.381 -3.196 RESID 48 (Y): H 8.673 8.673 7.887 0.786 RESID 49 (R): N 117.750 117.750 119.785 -2.035 RESID 49 (R): HA 4.189 4.189 3.921 0.268 RESID 49 (R): CA 55.114 55.114 57.986 -2.872 RESID 49 (R): CB 26.710 26.710 28.911 -2.201 RESID 49 (R): H 8.520 8.520 8.894 -0.374 RESID 50 (D): N 117.696 117.696 117.272 0.424 RESID 50 (D): HA 4.580 4.580 4.641 -0.061 RESID 50 (D): CA 50.176 50.176 53.521 -3.345 RESID 50 (D): CB 37.905 37.905 43.462 -5.558 RESID 50 (D): H 7.960 7.960 7.895 0.065 RESID 51 (G): N 108.367 108.367 105.841 2.526 RESID 51 (G): CA 43.563 43.563 46.329 -2.766 RESID 51 (G): H 8.053 8.053 8.444 -0.391 RESID 52 (T): N 109.991 109.991 112.620 -2.629 RESID 52 (T): HA 5.497 5.497 5.133 0.364 RESID 52 (T): CA 57.040 57.040 60.185 -3.145 RESID 52 (T): CB 69.847 69.847 72.740 -2.893 RESID 52 (T): H 7.637 7.637 7.347 0.290 RESID 53 (G): N 105.727 105.727 107.275 -1.548 RESID 53 (G): CA 43.298 43.298 45.166 -1.868 RESID 53 (G): H 8.801 8.801 8.129 0.672 RESID 54 (V): N 117.327 117.327 123.421 -6.094 RESID 54 (V): HA 5.357 5.357 4.776 0.581 RESID 54 (V): CA 56.820 56.820 59.514 -2.694 RESID 54 (V): CB 33.723 33.723 34.562 -0.839 RESID 54 (V): H 8.585 8.585 7.808 0.777 RESID 55 (V): N 120.925 120.925 127.257 -6.332 RESID 55 (V): HA 4.631 4.631 4.985 -0.354 RESID 55 (V): CA 57.980 57.980 60.555 -2.575 RESID 55 (V): CB 32.788 32.788 35.968 -3.180 RESID 55 (V): H 8.475 8.475 8.919 -0.444 RESID 56 (E): N 123.932 123.932 121.200 2.732 RESID 56 (E): HA 4.998 4.998 5.038 -0.040 RESID 56 (E): CA 51.359 51.359 55.335 -3.976 RESID 56 (E): CB 29.074 29.074 33.765 -4.691 RESID 56 (E): H 8.896 8.896 8.461 0.435 RESID 57 (F): N 120.441 120.441 122.110 -1.669 RESID 57 (F): HA 4.989 4.989 5.003 -0.014 RESID 57 (F): CA 55.075 55.075 56.722 -1.647 RESID 57 (F): CB 39.280 39.280 41.393 -2.113 RESID 57 (F): H 8.549 8.549 9.278 -0.729 RESID 58 (V): N 125.263 125.263 119.676 5.587 RESID 58 (V): HA 3.572 3.572 3.813 -0.241 RESID 58 (V): CA 64.393 64.393 65.651 -1.258 RESID 58 (V): CB 29.561 29.561 32.331 -2.770 RESID 58 (V): H 8.123 8.123 8.714 -0.591 RESID 59 (R): N 117.434 117.434 116.117 1.317 RESID 59 (R): HA 4.713 4.713 4.471 0.242 RESID 59 (R): CA 52.041 52.041 54.620 -2.579 RESID 59 (R): CB 29.608 29.608 32.686 -3.078 RESID 59 (R): H 9.504 9.504 7.733 1.771 RESID 60 (K): N 127.390 127.390 122.103 5.287 RESID 60 (K): HA 3.626 3.626 4.102 -0.476 RESID 60 (K): CA 57.425 57.425 59.746 -2.321 RESID 60 (K): CB 29.640 29.640 32.227 -2.587 RESID 60 (K): H 8.955 8.955 8.877 0.078 RESID 61 (E): N 117.610 117.610 118.665 -1.055 RESID 61 (E): HA 3.973 3.973 4.096 -0.123 RESID 61 (E): CA 56.872 56.872 60.360 -3.488 RESID 61 (E): CB 26.091 26.091 28.991 -2.900 RESID 61 (E): H 9.814 9.814 8.754 1.060 RESID 62 (D): N 121.439 121.439 120.346 1.093 RESID 62 (D): HA 4.349 4.349 4.476 -0.127 RESID 62 (D): CA 53.423 53.423 57.463 -4.040 RESID 62 (D): CB 37.270 37.270 40.424 -3.154 RESID 62 (D): H 6.760 6.760 8.390 -1.630 RESID 63 (M): N 120.225 120.225 119.674 0.551 RESID 63 (M): HA 3.070 3.070 3.537 -0.467 RESID 63 (M): CA 56.211 56.211 58.673 -2.462 RESID 63 (M): CB 30.414 30.414 32.213 -1.799 RESID 63 (M): H 6.863 6.863 8.446 -1.583 RESID 64 (T): N 113.874 113.874 114.753 -0.879 RESID 64 (T): HA 3.663 3.663 3.979 -0.316 RESID 64 (T): CA 63.733 63.733 66.768 -3.035 RESID 64 (T): CB 65.692 65.692 68.529 -2.837 RESID 64 (T): H 7.900 7.900 8.295 -0.395 RESID 65 (Y): N 122.573 122.573 123.564 -0.991 RESID 65 (Y): HA 4.005 4.005 4.076 -0.071 RESID 65 (Y): CA 58.450 58.450 61.524 -3.074 RESID 65 (Y): CB 35.698 35.698 38.206 -2.508 RESID 65 (Y): H 7.530 7.530 7.880 -0.350 RESID 66 (A): N 120.898 120.898 121.704 -0.806 RESID 66 (A): HA 3.638 3.638 4.151 -0.513 RESID 66 (A): CA 53.022 53.022 55.437 -2.414 RESID 66 (A): CB 16.582 16.582 17.862 -1.280 RESID 66 (A): H 8.144 8.144 7.839 0.305 RESID 67 (V): N 115.474 115.474 116.255 -0.781 RESID 67 (V): HA 3.316 3.316 3.783 -0.467 RESID 67 (V): CA 63.649 63.649 64.267 -0.618 RESID 67 (V): CB 29.462 29.462 31.315 -1.853 RESID 67 (V): H 7.602 7.602 7.557 0.045 RESID 68 (R): N 116.635 116.635 115.156 1.479 RESID 68 (R): HA 4.042 4.042 4.493 -0.451 RESID 68 (R): CA 55.989 55.989 56.404 -0.415 RESID 68 (R): CB 28.452 28.452 31.769 -3.317 RESID 68 (R): H 7.531 7.531 7.776 -0.245 RESID 69 (K): N 115.566 115.566 117.812 -2.246 RESID 69 (K): HA 4.221 4.221 4.396 -0.175 RESID 69 (K): CA 53.569 53.569 56.462 -2.893 RESID 69 (K): CB 30.993 30.993 34.442 -3.449 RESID 69 (K): H 8.664 8.664 7.769 0.895 RESID 70 (L): N 114.943 114.943 120.061 -5.118 RESID 70 (L): HA 4.826 4.826 4.733 0.093 RESID 70 (L): CA 51.486 51.486 55.518 -4.032 RESID 70 (L): CB 39.265 39.265 43.053 -3.788 RESID 70 (L): H 8.164 8.164 8.037 0.127 RESID 71 (D): N 119.864 119.864 119.438 0.426 RESID 71 (D): HA 4.392 4.392 4.704 -0.312 RESID 71 (D): CA 54.184 54.184 54.013 0.171 RESID 71 (D): CB 39.463 39.463 42.708 -3.245 RESID 71 (D): H 6.910 6.910 7.786 -0.876 RESID 72 (N): N 123.602 123.602 115.849 7.753 RESID 72 (N): HA 4.681 4.681 4.678 0.003 RESID 72 (N): CA 51.702 51.702 54.614 -2.912 RESID 72 (N): CB 35.060 35.060 37.894 -2.834 RESID 72 (N): H 9.037 9.037 8.781 0.256 RESID 73 (T): N 105.063 105.063 109.870 -4.807 RESID 73 (T): HA 4.674 4.674 4.397 0.277 RESID 73 (T): CA 57.397 57.397 62.139 -4.742 RESID 73 (T): CB 70.412 70.412 70.299 0.113 RESID 73 (T): H 7.187 7.187 7.910 -0.723 RESID 74 (K): N 120.141 120.141 122.265 -2.124 RESID 74 (K): HA 3.656 3.656 4.752 -1.096 RESID 74 (K): CA 53.833 53.833 57.212 -3.379 RESID 74 (K): CB 29.905 29.905 34.053 -4.147 RESID 74 (K): H 8.384 8.384 8.562 -0.178 RESID 75 (F): N 132.829 132.829 121.766 11.063 RESID 75 (F): HA 4.316 4.316 4.673 -0.357 RESID 75 (F): CA 53.203 53.203 56.742 -3.539 RESID 75 (F): CB 40.456 40.456 43.577 -3.121 RESID 75 (F): H 9.243 9.243 8.877 0.366 RESID 76 (R): N 128.489 128.489 125.197 3.292 RESID 76 (R): HA 4.798 4.798 5.154 -0.356 RESID 76 (R): CA 50.981 50.981 54.866 -3.885 RESID 76 (R): CB 30.374 30.374 33.923 -3.549 RESID 76 (R): H 8.293 8.293 7.927 0.366 RESID 77 (S): N 120.971 120.971 117.495 3.476 RESID 77 (S): HA 4.278 4.278 4.845 -0.567 RESID 77 (S): CA 53.406 53.406 57.322 -3.916 RESID 77 (S): CB 63.802 63.802 66.856 -3.054 RESID 77 (S): H 9.107 9.107 8.331 0.776 RESID 78 (H): N 118.463 118.463 123.254 -4.791 RESID 78 (H): HA 4.375 4.375 4.488 -0.113 RESID 78 (H): CA 55.891 55.891 57.356 -1.465 RESID 78 (H): CB 24.239 24.239 28.406 -4.167 RESID 78 (H): H 9.696 9.696 9.327 0.369 RESID 79 (E): N 116.714 116.714 121.080 -4.366 RESID 79 (E): HA 4.343 4.343 4.415 -0.072 RESID 79 (E): CA 52.940 52.940 56.329 -3.389 RESID 79 (E): CB 27.513 27.513 30.883 -3.370 RESID 79 (E): H 7.053 7.053 8.541 -1.488 RESID 80 (G): N 108.106 108.106 109.584 -1.478 RESID 80 (G): CA 42.637 42.637 45.487 -2.850 RESID 80 (G): H 7.835 7.835 7.927 -0.092 RESID 81 (E): N 119.017 119.017 118.802 0.215 RESID 81 (E): HA 4.334 4.334 4.904 -0.570 RESID 81 (E): CA 53.727 53.727 54.565 -0.838 RESID 81 (E): CB 29.478 29.478 31.789 -2.311 RESID 81 (E): H 7.067 7.067 7.965 -0.897 RESID 82 (T): N 114.312 114.312 111.153 3.159 RESID 82 (T): HA 5.771 5.771 5.156 0.615 RESID 82 (T): CA 56.694 56.694 60.635 -3.941 RESID 82 (T): CB 69.359 69.359 72.235 -2.876 RESID 82 (T): H 8.499 8.499 8.302 0.197 RESID 83 (A): N 123.125 123.125 124.908 -1.783 RESID 83 (A): HA 4.441 4.441 4.933 -0.492 RESID 83 (A): CA 49.097 49.097 50.331 -1.234 RESID 83 (A): CB 21.499 21.499 21.849 -0.350 RESID 83 (A): H 8.674 8.674 9.039 -0.365 RESID 84 (Y): N 120.587 120.587 117.771 2.816 RESID 84 (Y): HA 4.973 4.973 5.534 -0.561 RESID 84 (Y): CA 55.900 55.900 56.080 -0.180 RESID 84 (Y): CB 36.152 36.152 40.240 -4.088 RESID 84 (Y): H 8.708 8.708 8.491 0.217 RESID 85 (I): N 116.081 116.081 115.110 0.971 RESID 85 (I): HA 4.852 4.852 5.126 -0.274 RESID 85 (I): CA 56.929 56.929 58.351 -1.422 RESID 85 (I): CB 38.375 38.375 42.267 -3.892 RESID 85 (I): H 8.182 8.182 9.106 -0.924 RESID 86 (R): N 117.289 117.289 117.266 0.023 RESID 86 (R): HA 5.237 5.237 4.983 0.254 RESID 86 (R): CA 49.147 49.147 54.055 -4.908 RESID 86 (R): CB 27.473 27.473 32.293 -4.820 RESID 86 (R): H 8.250 8.250 7.901 0.349 RESID 87 (V): N 121.679 121.679 119.612 2.067 RESID 87 (V): HA 4.633 4.633 4.572 0.061 RESID 87 (V): CA 58.639 58.639 61.326 -2.687 RESID 87 (V): CB 32.629 32.629 34.096 -1.467 RESID 87 (V): H 8.983 8.983 8.555 0.428 RESID 88 (K): N 123.579 123.579 121.148 2.431 RESID 88 (K): HA 4.753 4.753 4.634 0.119 RESID 88 (K): CA 51.898 51.898 54.082 -2.184 RESID 88 (K): CB 34.143 34.143 34.931 -0.788 RESID 88 (K): H 8.679 8.679 8.469 0.210 RESID 89 (V): N 119.787 119.787 122.367 -2.580 RESID 89 (V): HA 4.125 4.125 4.187 -0.062 RESID 89 (V): CA 61.040 61.040 62.528 -1.488 RESID 89 (V): CB 30.341 30.341 30.282 0.059 RESID 89 (V): H 8.454 8.454 8.781 -0.327 N HA C CA CB H RESID 3 (P): ----- 0.206 ----- -4.275 -4.474 ----- RESID 4 (R): 3.060 -0.312 ----- -1.895 -3.303 -0.055 RESID 5 (G): 1.131 ----- ----- -2.224 ----- -0.110 RESID 6 (R): -1.715 -0.609 ----- -2.239 -3.717 -0.010 RESID 7 (Y): -4.340 -0.035 ----- -3.331 -3.053 -0.201 RESID 8 (G): -1.543 ----- ----- -2.196 ----- 0.262 RESID 9 (P): ----- -0.116 ----- -2.913 -2.828 ----- RESID 10 (P): ----- -0.098 ----- -2.554 -0.515 ----- RESID 11 (S): -0.826 -0.337 ----- -2.235 -3.808 0.163 RESID 12 (R): 2.382 -0.494 ----- -1.525 -2.470 -0.070 RESID 13 (R): 0.145 ----- ----- ----- -2.160 -0.482 RESID 14 (S): 3.181 -0.081 ----- -2.907 -1.102 0.839 RESID 15 (E): -5.221 0.172 ----- -4.025 -1.458 -0.482 RESID 16 (N): 5.461 0.066 ----- -2.618 -6.098 0.156 RESID 17 (R): 2.087 0.638 ----- -2.868 -1.511 0.258 RESID 18 (V): -0.752 -0.053 ----- -3.274 -3.714 0.869 RESID 19 (V): -0.711 0.062 ----- -2.594 -4.073 0.454 RESID 20 (V): 2.254 0.425 ----- -4.213 -1.994 -0.304 RESID 21 (S): 1.792 -0.058 ----- -2.590 -3.266 0.424 RESID 22 (G): -0.727 ----- ----- -2.833 ----- -0.535 RESID 23 (L): -2.079 -0.714 ----- -2.272 -3.721 1.431 RESID 24 (P): ----- ----- ----- ----- -3.154 ----- RESID 25 (P): ----- -0.136 ----- -2.013 -2.950 ----- RESID 26 (S): -7.915 -0.218 ----- -1.662 -1.728 -0.717 RESID 27 (G): -1.084 ----- ----- -0.614 ----- 0.516 RESID 28 (S): 5.987 0.169 ----- -3.176 -1.779 0.652 RESID 29 (W): -1.932 -0.370 ----- -1.450 -3.276 0.340 RESID 30 (Q): 1.922 -0.816 ----- -2.088 -2.800 -0.165 RESID 31 (D): -0.628 -0.251 ----- -2.766 -1.394 -0.264 RESID 32 (L): 0.406 -0.181 ----- -3.326 -2.735 0.037 RESID 33 (K): 3.010 -0.721 ----- 1.052 -2.485 0.155 RESID 34 (D): -0.948 -0.247 ----- -2.166 -3.724 0.144 RESID 35 (H): 2.937 -0.569 ----- -0.063 -1.578 -0.208 RESID 36 (M): -8.744 -0.106 ----- -3.794 -0.309 -0.864 RESID 37 (R): -0.165 -0.061 ----- 0.332 -2.650 -0.284 RESID 38 (E): -4.933 -0.134 ----- -3.261 -2.164 -0.819 RESID 39 (A): -0.821 -0.091 ----- -1.833 -0.960 -0.335 RESID 40 (G): -5.047 ----- ----- -2.745 ----- -0.061 RESID 41 (D): -8.598 -0.171 ----- -1.370 -2.085 -0.688 RESID 42 (V): 3.280 0.265 ----- -2.896 0.495 0.494 RESID 43 (C): -5.058 0.452 ----- -6.136 -0.371 -0.066 RESID 44 (Y): 2.352 -0.142 ----- -1.633 -1.864 -0.270 RESID 45 (A): -0.876 0.509 ----- -3.572 -1.202 -0.433 RESID 46 (D): -5.204 -0.134 ----- -2.795 -2.913 0.052 RESID 47 (V): -3.827 0.343 ----- -3.302 -2.169 -0.116 RESID 48 (Y): 1.700 -0.037 ----- -3.557 -3.196 0.786 RESID 49 (R): -2.035 0.268 ----- -2.872 -2.201 -0.374 RESID 50 (D): 0.424 -0.061 ----- -3.345 -5.558 0.065 RESID 51 (G): 2.526 ----- ----- -2.766 ----- -0.391 RESID 52 (T): -2.629 0.364 ----- -3.145 -2.893 0.290 RESID 53 (G): -1.548 ----- ----- -1.868 ----- 0.672 RESID 54 (V): -6.094 0.581 ----- -2.694 -0.839 0.777 RESID 55 (V): -6.332 -0.354 ----- -2.575 -3.180 -0.444 RESID 56 (E): 2.732 -0.040 ----- -3.976 -4.691 0.435 RESID 57 (F): -1.669 -0.014 ----- -1.647 -2.113 -0.729 RESID 58 (V): 5.587 -0.241 ----- -1.258 -2.770 -0.591 RESID 59 (R): 1.317 0.242 ----- -2.579 -3.078 1.771 RESID 60 (K): 5.287 -0.476 ----- -2.321 -2.587 0.078 RESID 61 (E): -1.055 -0.123 ----- -3.488 -2.900 1.060 RESID 62 (D): 1.093 -0.127 ----- -4.040 -3.154 -1.630 RESID 63 (M): 0.551 -0.467 ----- -2.462 -1.799 -1.583 RESID 64 (T): -0.879 -0.316 ----- -3.035 -2.837 -0.395 RESID 65 (Y): -0.991 -0.071 ----- -3.074 -2.508 -0.350 RESID 66 (A): -0.806 -0.513 ----- -2.414 -1.280 0.305 RESID 67 (V): -0.781 -0.467 ----- -0.618 -1.853 0.045 RESID 68 (R): 1.479 -0.451 ----- -0.415 -3.317 -0.245 RESID 69 (K): -2.246 -0.175 ----- -2.893 -3.449 0.895 RESID 70 (L): -5.118 0.093 ----- -4.032 -3.788 0.127 RESID 71 (D): 0.426 -0.312 ----- 0.171 -3.245 -0.876 RESID 72 (N): 7.753 0.003 ----- -2.912 -2.834 0.256 RESID 73 (T): -4.807 0.277 ----- -4.742 0.113 -0.723 RESID 74 (K): -2.124 -1.096 ----- -3.379 -4.147 -0.178 RESID 75 (F): 11.063 -0.357 ----- -3.539 -3.121 0.366 RESID 76 (R): 3.292 -0.356 ----- -3.885 -3.549 0.366 RESID 77 (S): 3.476 -0.567 ----- -3.916 -3.054 0.776 RESID 78 (H): -4.791 -0.113 ----- -1.465 -4.167 0.369 RESID 79 (E): -4.366 -0.072 ----- -3.389 -3.370 -1.488 RESID 80 (G): -1.478 ----- ----- -2.850 ----- -0.092 RESID 81 (E): 0.215 -0.570 ----- -0.838 -2.311 -0.897 RESID 82 (T): 3.159 0.615 ----- -3.941 -2.876 0.197 RESID 83 (A): -1.783 -0.492 ----- -1.234 -0.350 -0.365 RESID 84 (Y): 2.816 -0.561 ----- -0.180 -4.088 0.217 RESID 85 (I): 0.971 -0.274 ----- -1.422 -3.892 -0.924 RESID 86 (R): 0.023 0.254 ----- -4.908 -4.820 0.349 RESID 87 (V): 2.067 0.061 ----- -2.687 -1.467 0.428 RESID 88 (K): 2.431 0.119 ----- -2.184 -0.788 0.210 RESID 89 (V): -2.580 -0.062 ----- -1.488 0.059 -0.327 DATA CS_STAT_INFO N RMS: 3.604 ppm Count: 82 Average Difference: 0.317 +/- 3.612 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 78 Average Difference: 0.130 +/- 0.341 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: 2.835 ppm Count: 86 Average Difference: 2.559 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 2.894 ppm Count: 80 Average Difference: 2.598 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 82 Average Difference: 0.025 +/- 0.609 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 5.159 -0.626 RESID 2 (A): CA 47.885 47.885 51.366 -3.481 RESID 2 (A): CB 15.622 15.622 18.968 -3.346 RESID 3 (P): HA 4.826 4.826 4.882 -0.056 RESID 3 (P): CA 58.309 58.309 62.707 -4.398 RESID 3 (P): CB 27.792 27.792 32.673 -4.881 RESID 4 (R): N 121.678 121.678 118.724 2.954 RESID 4 (R): HA 4.221 4.221 4.504 -0.283 RESID 4 (R): CA 53.575 53.575 55.807 -2.232 RESID 4 (R): CB 28.467 28.467 32.475 -4.008 RESID 4 (R): H 8.483 8.483 8.384 0.099 RESID 5 (G): N 109.928 109.928 108.921 1.007 RESID 5 (G): CA 42.668 42.668 45.777 -3.109 RESID 5 (G): H 8.344 8.344 8.597 -0.253 RESID 6 (R): N 120.896 120.896 119.918 0.978 RESID 6 (R): HA 4.142 4.142 4.641 -0.499 RESID 6 (R): CA 53.519 53.519 55.492 -1.973 RESID 6 (R): CB 28.218 28.218 30.791 -2.573 RESID 6 (R): H 8.144 8.144 8.185 -0.041 RESID 7 (Y): N 121.118 121.118 118.933 2.185 RESID 7 (Y): HA 4.560 4.560 4.564 -0.004 RESID 7 (Y): CA 54.805 54.805 57.868 -3.063 RESID 7 (Y): CB 36.504 36.504 40.095 -3.591 RESID 7 (Y): H 8.218 8.218 7.776 0.442 RESID 8 (G): N 110.613 110.613 111.311 -0.698 RESID 8 (G): CA 41.905 41.905 44.454 -2.549 RESID 8 (G): H 8.021 8.021 7.847 0.174 RESID 9 (P): HA 4.567 4.567 4.567 -0.000 RESID 9 (P): CA 58.800 58.800 61.746 -2.946 RESID 9 (P): CB 28.361 28.361 31.417 -3.056 RESID 10 (P): HA 4.364 4.364 4.502 -0.138 RESID 10 (P): CA 60.414 60.414 62.701 -2.287 RESID 10 (P): CB 29.467 29.467 30.235 -0.768 RESID 11 (S): N 116.042 116.042 119.949 -3.907 RESID 11 (S): HA 4.394 4.394 4.396 -0.002 RESID 11 (S): CA 55.641 55.641 59.162 -3.521 RESID 11 (S): CB 61.349 61.349 63.170 -1.821 RESID 11 (S): H 8.263 8.263 8.281 -0.018 RESID 12 (R): N 123.432 123.432 126.059 -2.627 RESID 12 (R): HA 4.289 4.289 4.513 -0.224 RESID 12 (R): CA 53.311 53.311 54.987 -1.676 RESID 12 (R): CB 28.726 28.726 31.771 -3.046 RESID 12 (R): H 8.317 8.317 8.024 0.293 RESID 13 (R): N 119.550 119.550 121.568 -2.018 RESID 13 (R): CB 28.583 28.583 31.193 -2.610 RESID 13 (R): H 7.967 7.967 8.492 -0.525 RESID 14 (S): N 117.366 117.366 119.201 -1.835 RESID 14 (S): HA 4.588 4.588 4.604 -0.016 RESID 14 (S): CA 54.505 54.505 57.534 -3.029 RESID 14 (S): CB 63.906 63.906 64.185 -0.279 RESID 14 (S): H 8.660 8.660 8.483 0.177 RESID 15 (E): N 116.212 116.212 120.951 -4.739 RESID 15 (E): HA 4.312 4.312 4.149 0.163 RESID 15 (E): CA 52.947 52.947 57.240 -4.293 RESID 15 (E): CB 27.107 27.107 27.833 -0.726 RESID 15 (E): H 8.472 8.472 8.791 -0.319 RESID 16 (N): N 120.295 120.295 115.028 5.267 RESID 16 (N): HA 4.997 4.997 4.877 0.120 RESID 16 (N): CA 49.931 49.931 52.450 -2.518 RESID 16 (N): CB 34.311 34.311 40.404 -6.093 RESID 16 (N): H 8.326 8.326 7.873 0.453 RESID 17 (R): N 123.774 123.774 121.134 2.640 RESID 17 (R): HA 5.269 5.269 4.704 0.565 RESID 17 (R): CA 52.840 52.840 55.235 -2.395 RESID 17 (R): CB 31.422 31.422 33.216 -1.794 RESID 17 (R): H 7.726 7.726 7.794 -0.068 RESID 18 (V): N 117.634 117.634 122.235 -4.601 RESID 18 (V): HA 5.042 5.042 5.196 -0.154 RESID 18 (V): CA 56.090 56.090 59.578 -3.488 RESID 18 (V): CB 31.746 31.746 34.962 -3.216 RESID 18 (V): H 9.197 9.197 7.914 1.283 RESID 19 (V): N 119.956 119.956 114.801 5.155 RESID 19 (V): HA 4.925 4.925 4.643 0.282 RESID 19 (V): CA 57.771 57.771 59.328 -1.557 RESID 19 (V): CB 31.575 31.575 34.486 -2.911 RESID 19 (V): H 9.111 9.111 8.815 0.296 RESID 20 (V): N 125.976 125.976 117.789 8.187 RESID 20 (V): HA 5.369 5.369 4.838 0.531 RESID 20 (V): CA 56.514 56.514 60.721 -4.207 RESID 20 (V): CB 32.047 32.047 36.152 -4.105 RESID 20 (V): H 8.678 8.678 8.781 -0.103 RESID 21 (S): N 117.905 117.905 115.996 1.909 RESID 21 (S): HA 5.075 5.075 5.127 -0.052 RESID 21 (S): CA 54.228 54.228 56.870 -2.642 RESID 21 (S): CB 63.312 63.312 66.515 -3.203 RESID 21 (S): H 8.917 8.917 8.395 0.522 RESID 22 (G): N 108.144 108.144 108.489 -0.345 RESID 22 (G): CA 42.465 42.465 45.575 -3.110 RESID 22 (G): H 8.079 8.079 8.328 -0.249 RESID 23 (L): N 119.379 119.379 121.518 -2.139 RESID 23 (L): HA 3.423 3.423 4.206 -0.783 RESID 23 (L): CA 50.873 50.873 53.620 -2.747 RESID 23 (L): CB 38.078 38.078 41.489 -3.410 RESID 23 (L): H 8.485 8.485 7.597 0.888 RESID 24 (P): CB 27.899 27.899 30.903 -3.004 RESID 25 (P): HA 4.258 4.258 4.399 -0.141 RESID 25 (P): CA 62.759 62.759 64.169 -1.410 RESID 25 (P): CB 29.229 29.229 32.427 -3.198 RESID 26 (S): N 106.249 106.249 114.178 -7.929 RESID 26 (S): HA 4.319 4.319 4.729 -0.410 RESID 26 (S): CA 55.722 55.722 58.313 -2.591 RESID 26 (S): CB 61.171 61.171 64.355 -3.183 RESID 26 (S): H 7.309 7.309 8.326 -1.017 RESID 27 (G): N 107.883 107.883 109.527 -1.644 RESID 27 (G): CA 44.204 44.204 44.531 -0.327 RESID 27 (G): H 8.075 8.075 8.056 0.019 RESID 28 (S): N 123.917 123.917 117.050 6.867 RESID 28 (S): HA 4.903 4.903 4.621 0.282 RESID 28 (S): CA 53.260 53.260 56.440 -3.180 RESID 28 (S): CB 64.609 64.609 65.934 -1.325 RESID 28 (S): H 9.021 9.021 8.140 0.881 RESID 29 (W): N 120.079 120.079 119.879 0.200 RESID 29 (W): HA 4.024 4.024 4.361 -0.337 RESID 29 (W): CA 58.064 58.064 59.393 -1.329 RESID 29 (W): CB 25.222 25.222 28.869 -3.647 RESID 29 (W): H 9.042 9.042 8.367 0.675 RESID 30 (Q): N 123.085 123.085 121.009 2.076 RESID 30 (Q): HA 3.194 3.194 4.210 -1.016 RESID 30 (Q): CA 56.966 56.966 59.084 -2.118 RESID 30 (Q): CB 24.684 24.684 27.489 -2.805 RESID 30 (Q): H 7.587 7.587 7.968 -0.381 RESID 31 (D): N 120.127 120.127 119.685 0.442 RESID 31 (D): HA 4.150 4.150 4.415 -0.265 RESID 31 (D): CA 54.335 54.335 57.050 -2.715 RESID 31 (D): CB 39.272 39.272 40.464 -1.192 RESID 31 (D): H 7.697 7.697 8.288 -0.591 RESID 32 (L): N 122.010 122.010 121.661 0.349 RESID 32 (L): HA 4.205 4.205 4.214 -0.009 RESID 32 (L): CA 55.539 55.539 58.396 -2.857 RESID 32 (L): CB 39.001 39.001 41.454 -2.453 RESID 32 (L): H 8.260 8.260 8.213 0.047 RESID 33 (K): N 120.333 120.333 119.041 1.292 RESID 33 (K): HA 3.512 3.512 4.065 -0.553 RESID 33 (K): CA 58.485 58.485 59.610 -1.125 RESID 33 (K): CB 29.639 29.639 32.396 -2.757 RESID 33 (K): H 8.506 8.506 8.452 0.054 RESID 34 (D): N 117.666 117.666 117.703 -0.037 RESID 34 (D): HA 4.283 4.283 4.600 -0.317 RESID 34 (D): CA 54.882 54.882 56.221 -1.339 RESID 34 (D): CB 37.540 37.540 41.314 -3.774 RESID 34 (D): H 8.353 8.353 7.945 0.408 RESID 35 (H): N 119.654 119.654 119.735 -0.081 RESID 35 (H): HA 4.107 4.107 4.710 -0.603 RESID 35 (H): CA 57.324 57.324 57.676 -0.352 RESID 35 (H): CB 30.265 30.265 32.489 -2.224 RESID 35 (H): H 7.943 7.943 8.266 -0.323 RESID 36 (M): N 111.628 111.628 121.895 -10.267 RESID 36 (M): HA 4.572 4.572 4.574 -0.002 RESID 36 (M): CA 52.172 52.172 55.817 -3.645 RESID 36 (M): CB 31.060 31.060 32.024 -0.964 RESID 36 (M): H 7.812 7.812 8.536 -0.724 RESID 37 (R): N 119.419 119.419 120.422 -1.003 RESID 37 (R): HA 4.633 4.633 4.669 -0.036 RESID 37 (R): CA 55.407 55.407 56.014 -0.607 RESID 37 (R): CB 27.001 27.001 31.050 -4.049 RESID 37 (R): H 7.929 7.929 8.527 -0.598 RESID 38 (E): N 118.450 118.450 122.979 -4.529 RESID 38 (E): HA 3.987 3.987 4.226 -0.239 RESID 38 (E): CA 55.587 55.587 58.437 -2.850 RESID 38 (E): CB 27.457 27.457 29.587 -2.130 RESID 38 (E): H 7.524 7.524 8.714 -1.190 RESID 39 (A): N 118.496 118.496 119.078 -0.582 RESID 39 (A): HA 3.979 3.979 4.567 -0.588 RESID 39 (A): CA 50.226 50.226 52.244 -2.018 RESID 39 (A): CB 17.657 17.657 19.701 -2.043 RESID 39 (A): H 7.958 7.958 7.977 -0.019 RESID 40 (G): N 101.970 101.970 104.231 -2.261 RESID 40 (G): CA 41.520 41.520 44.506 -2.986 RESID 40 (G): H 7.172 7.172 7.401 -0.229 RESID 41 (D): N 116.412 116.412 123.001 -6.589 RESID 41 (D): HA 4.451 4.451 4.700 -0.249 RESID 41 (D): CA 53.248 53.248 54.496 -1.248 RESID 41 (D): CB 38.386 38.386 40.145 -1.759 RESID 41 (D): H 7.917 7.917 8.319 -0.402 RESID 42 (V): N 128.043 128.043 120.938 7.105 RESID 42 (V): HA 4.026 4.026 3.309 0.717 RESID 42 (V): CA 58.823 58.823 63.005 -4.183 RESID 42 (V): CB 31.944 31.944 31.948 -0.004 RESID 42 (V): H 8.366 8.366 7.837 0.529 RESID 43 (C): N 122.686 122.686 126.460 -3.774 RESID 43 (C): HA 4.779 4.779 4.513 0.266 RESID 43 (C): CA 54.138 54.138 58.446 -4.308 RESID 43 (C): CB 26.655 26.655 28.574 -1.919 RESID 43 (C): H 8.800 8.800 8.272 0.528 RESID 44 (Y): N 122.582 122.582 119.620 2.962 RESID 44 (Y): HA 4.436 4.436 4.494 -0.058 RESID 44 (Y): CA 55.788 55.788 58.231 -2.443 RESID 44 (Y): CB 39.803 39.803 41.460 -1.657 RESID 44 (Y): H 7.420 7.420 7.581 -0.161 RESID 45 (A): N 127.108 127.108 127.635 -0.527 RESID 45 (A): HA 4.941 4.941 4.875 0.066 RESID 45 (A): CA 48.035 48.035 50.904 -2.869 RESID 45 (A): CB 20.239 20.239 22.132 -1.893 RESID 45 (A): H 7.107 7.107 7.828 -0.721 RESID 46 (D): N 117.612 117.612 120.585 -2.973 RESID 46 (D): HA 4.623 4.623 4.787 -0.164 RESID 46 (D): CA 50.519 50.519 54.100 -3.581 RESID 46 (D): CB 41.793 41.793 44.488 -2.695 RESID 46 (D): H 8.463 8.463 8.795 -0.332 RESID 47 (V): N 116.535 116.535 118.384 -1.849 RESID 47 (V): HA 4.246 4.246 4.735 -0.489 RESID 47 (V): CA 58.057 58.057 60.171 -2.114 RESID 47 (V): CB 32.901 32.901 35.226 -2.325 RESID 47 (V): H 8.096 8.096 8.433 -0.337 RESID 48 (Y): N 124.428 124.428 117.978 6.450 RESID 48 (Y): HA 4.943 4.943 4.976 -0.033 RESID 48 (Y): CA 53.268 53.268 56.542 -3.274 RESID 48 (Y): CB 36.185 36.185 38.676 -2.491 RESID 48 (Y): H 8.673 8.673 7.591 1.082 RESID 49 (R): N 117.750 117.750 120.727 -2.977 RESID 49 (R): HA 4.189 4.189 4.460 -0.271 RESID 49 (R): CA 55.114 55.114 56.143 -1.029 RESID 49 (R): CB 26.710 26.710 29.218 -2.507 RESID 49 (R): H 8.520 8.520 8.778 -0.258 RESID 50 (D): N 117.696 117.696 119.582 -1.886 RESID 50 (D): HA 4.580 4.580 4.883 -0.303 RESID 50 (D): CA 50.176 50.176 53.152 -2.976 RESID 50 (D): CB 37.905 37.905 43.119 -5.214 RESID 50 (D): H 7.960 7.960 7.595 0.365 RESID 51 (G): N 108.367 108.367 104.654 3.713 RESID 51 (G): CA 43.563 43.563 44.736 -1.173 RESID 51 (G): H 8.053 8.053 8.447 -0.394 RESID 52 (T): N 109.991 109.991 111.086 -1.095 RESID 52 (T): HA 5.497 5.497 4.970 0.527 RESID 52 (T): CA 57.040 57.040 59.718 -2.678 RESID 52 (T): CB 69.847 69.847 72.108 -2.261 RESID 52 (T): H 7.637 7.637 7.270 0.367 RESID 53 (G): N 105.727 105.727 105.970 -0.243 RESID 53 (G): CA 43.298 43.298 45.376 -2.078 RESID 53 (G): H 8.801 8.801 7.954 0.847 RESID 54 (V): N 117.327 117.327 118.715 -1.388 RESID 54 (V): HA 5.357 5.357 4.489 0.868 RESID 54 (V): CA 56.820 56.820 61.161 -4.341 RESID 54 (V): CB 33.723 33.723 36.401 -2.678 RESID 54 (V): H 8.585 8.585 8.969 -0.384 RESID 55 (V): N 120.925 120.925 123.437 -2.512 RESID 55 (V): HA 4.631 4.631 4.953 -0.322 RESID 55 (V): CA 57.980 57.980 60.309 -2.329 RESID 55 (V): CB 32.788 32.788 36.098 -3.310 RESID 55 (V): H 8.475 8.475 9.115 -0.640 RESID 56 (E): N 123.932 123.932 120.301 3.631 RESID 56 (E): HA 4.998 4.998 4.962 0.036 RESID 56 (E): CA 51.359 51.359 55.822 -4.463 RESID 56 (E): CB 29.074 29.074 33.503 -4.429 RESID 56 (E): H 8.896 8.896 8.275 0.621 RESID 57 (F): N 120.441 120.441 122.952 -2.511 RESID 57 (F): HA 4.989 4.989 4.792 0.197 RESID 57 (F): CA 55.075 55.075 57.153 -2.078 RESID 57 (F): CB 39.280 39.280 41.730 -2.450 RESID 57 (F): H 8.549 8.549 9.297 -0.748 RESID 58 (V): N 125.263 125.263 116.242 9.021 RESID 58 (V): HA 3.572 3.572 4.151 -0.579 RESID 58 (V): CA 64.393 64.393 63.903 0.490 RESID 58 (V): CB 29.561 29.561 32.492 -2.932 RESID 58 (V): H 8.123 8.123 8.501 -0.378 RESID 59 (R): N 117.434 117.434 118.149 -0.715 RESID 59 (R): HA 4.713 4.713 4.476 0.237 RESID 59 (R): CA 52.041 52.041 55.216 -3.175 RESID 59 (R): CB 29.608 29.608 33.362 -3.754 RESID 59 (R): H 9.504 9.504 7.476 2.028 RESID 60 (K): N 127.390 127.390 123.118 4.272 RESID 60 (K): HA 3.626 3.626 4.052 -0.426 RESID 60 (K): CA 57.425 57.425 59.169 -1.744 RESID 60 (K): CB 29.640 29.640 32.456 -2.816 RESID 60 (K): H 8.955 8.955 8.861 0.094 RESID 61 (E): N 117.610 117.610 118.877 -1.267 RESID 61 (E): HA 3.973 3.973 4.011 -0.038 RESID 61 (E): CA 56.872 56.872 60.222 -3.350 RESID 61 (E): CB 26.091 26.091 29.335 -3.244 RESID 61 (E): H 9.814 9.814 8.712 1.102 RESID 62 (D): N 121.439 121.439 119.716 1.723 RESID 62 (D): HA 4.349 4.349 4.518 -0.169 RESID 62 (D): CA 53.423 53.423 56.906 -3.482 RESID 62 (D): CB 37.270 37.270 40.707 -3.437 RESID 62 (D): H 6.760 6.760 7.761 -1.001 RESID 63 (M): N 120.225 120.225 120.499 -0.274 RESID 63 (M): HA 3.070 3.070 3.011 0.059 RESID 63 (M): CA 56.211 56.211 59.281 -3.070 RESID 63 (M): CB 30.414 30.414 32.491 -2.077 RESID 63 (M): H 6.863 6.863 8.188 -1.325 RESID 64 (T): N 113.874 113.874 115.363 -1.489 RESID 64 (T): HA 3.663 3.663 3.777 -0.114 RESID 64 (T): CA 63.733 63.733 66.543 -2.810 RESID 64 (T): CB 65.692 65.692 68.620 -2.928 RESID 64 (T): H 7.900 7.900 8.245 -0.345 RESID 65 (Y): N 122.573 122.573 122.023 0.550 RESID 65 (Y): HA 4.005 4.005 4.010 -0.005 RESID 65 (Y): CA 58.450 58.450 61.733 -3.283 RESID 65 (Y): CB 35.698 35.698 38.344 -2.646 RESID 65 (Y): H 7.530 7.530 7.646 -0.116 RESID 66 (A): N 120.898 120.898 121.337 -0.439 RESID 66 (A): HA 3.638 3.638 4.072 -0.434 RESID 66 (A): CA 53.022 53.022 55.295 -2.273 RESID 66 (A): CB 16.582 16.582 18.015 -1.433 RESID 66 (A): H 8.144 8.144 7.783 0.361 RESID 67 (V): N 115.474 115.474 116.647 -1.173 RESID 67 (V): HA 3.316 3.316 3.757 -0.441 RESID 67 (V): CA 63.649 63.649 64.935 -1.286 RESID 67 (V): CB 29.462 29.462 31.668 -2.206 RESID 67 (V): H 7.602 7.602 7.507 0.095 RESID 68 (R): N 116.635 116.635 116.256 0.379 RESID 68 (R): HA 4.042 4.042 4.409 -0.367 RESID 68 (R): CA 55.989 55.989 56.977 -0.988 RESID 68 (R): CB 28.452 28.452 31.572 -3.120 RESID 68 (R): H 7.531 7.531 7.605 -0.074 RESID 69 (K): N 115.566 115.566 117.018 -1.452 RESID 69 (K): HA 4.221 4.221 4.453 -0.232 RESID 69 (K): CA 53.569 53.569 55.758 -2.189 RESID 69 (K): CB 30.993 30.993 34.629 -3.636 RESID 69 (K): H 8.664 8.664 8.290 0.374 RESID 70 (L): N 114.943 114.943 120.716 -5.773 RESID 70 (L): HA 4.826 4.826 4.556 0.270 RESID 70 (L): CA 51.486 51.486 55.171 -3.685 RESID 70 (L): CB 39.265 39.265 42.738 -3.473 RESID 70 (L): H 8.164 8.164 8.015 0.149 RESID 71 (D): N 119.864 119.864 119.211 0.653 RESID 71 (D): HA 4.392 4.392 4.659 -0.267 RESID 71 (D): CA 54.184 54.184 53.513 0.671 RESID 71 (D): CB 39.463 39.463 42.938 -3.475 RESID 71 (D): H 6.910 6.910 7.646 -0.736 RESID 72 (N): N 123.602 123.602 115.771 7.831 RESID 72 (N): HA 4.681 4.681 4.501 0.180 RESID 72 (N): CA 51.702 51.702 54.576 -2.874 RESID 72 (N): CB 35.060 35.060 37.809 -2.749 RESID 72 (N): H 9.037 9.037 8.547 0.490 RESID 73 (T): N 105.063 105.063 108.915 -3.852 RESID 73 (T): HA 4.674 4.674 4.420 0.254 RESID 73 (T): CA 57.397 57.397 61.745 -4.348 RESID 73 (T): CB 70.412 70.412 70.248 0.164 RESID 73 (T): H 7.187 7.187 7.385 -0.198 RESID 74 (K): N 120.141 120.141 121.873 -1.732 RESID 74 (K): HA 3.656 3.656 4.654 -0.998 RESID 74 (K): CA 53.833 53.833 57.461 -3.628 RESID 74 (K): CB 29.905 29.905 33.811 -3.906 RESID 74 (K): H 8.384 8.384 8.479 -0.095 RESID 75 (F): N 132.829 132.829 120.361 12.468 RESID 75 (F): HA 4.316 4.316 4.183 0.133 RESID 75 (F): CA 53.203 53.203 56.201 -2.998 RESID 75 (F): CB 40.456 40.456 43.275 -2.819 RESID 75 (F): H 9.243 9.243 8.783 0.460 RESID 76 (R): N 128.489 128.489 125.554 2.935 RESID 76 (R): HA 4.798 4.798 4.392 0.406 RESID 76 (R): CA 50.981 50.981 54.771 -3.790 RESID 76 (R): CB 30.374 30.374 31.575 -1.201 RESID 76 (R): H 8.293 8.293 6.836 1.457 RESID 77 (S): N 120.971 120.971 117.984 2.987 RESID 77 (S): HA 4.278 4.278 4.625 -0.347 RESID 77 (S): CA 53.406 53.406 56.728 -3.322 RESID 77 (S): CB 63.802 63.802 65.330 -1.528 RESID 77 (S): H 9.107 9.107 8.508 0.599 RESID 78 (H): N 118.463 118.463 119.031 -0.568 RESID 78 (H): HA 4.375 4.375 4.581 -0.206 RESID 78 (H): CA 55.891 55.891 56.714 -0.823 RESID 78 (H): CB 24.239 24.239 30.242 -6.003 RESID 78 (H): H 9.696 9.696 8.745 0.951 RESID 79 (E): N 116.714 116.714 119.441 -2.727 RESID 79 (E): HA 4.343 4.343 4.409 -0.066 RESID 79 (E): CA 52.940 52.940 55.638 -2.698 RESID 79 (E): CB 27.513 27.513 28.527 -1.014 RESID 79 (E): H 7.053 7.053 8.333 -1.280 RESID 80 (G): N 108.106 108.106 108.316 -0.210 RESID 80 (G): CA 42.637 42.637 45.917 -3.280 RESID 80 (G): H 7.835 7.835 8.104 -0.269 RESID 81 (E): N 119.017 119.017 117.374 1.643 RESID 81 (E): HA 4.334 4.334 4.792 -0.458 RESID 81 (E): CA 53.727 53.727 53.998 -0.271 RESID 81 (E): CB 29.478 29.478 31.641 -2.163 RESID 81 (E): H 7.067 7.067 7.942 -0.875 RESID 82 (T): N 114.312 114.312 110.172 4.140 RESID 82 (T): HA 5.771 5.771 4.889 0.882 RESID 82 (T): CA 56.694 56.694 60.143 -3.449 RESID 82 (T): CB 69.359 69.359 71.463 -2.104 RESID 82 (T): H 8.499 8.499 8.186 0.313 RESID 83 (A): N 123.125 123.125 128.028 -4.903 RESID 83 (A): HA 4.441 4.441 4.817 -0.376 RESID 83 (A): CA 49.097 49.097 50.626 -1.529 RESID 83 (A): CB 21.499 21.499 21.344 0.155 RESID 83 (A): H 8.674 8.674 8.652 0.022 RESID 84 (Y): N 120.587 120.587 116.059 4.528 RESID 84 (Y): HA 4.973 4.973 5.672 -0.699 RESID 84 (Y): CA 55.900 55.900 55.738 0.162 RESID 84 (Y): CB 36.152 36.152 40.873 -4.721 RESID 84 (Y): H 8.708 8.708 8.289 0.419 RESID 85 (I): N 116.081 116.081 113.324 2.757 RESID 85 (I): HA 4.852 4.852 4.911 -0.059 RESID 85 (I): CA 56.929 56.929 58.862 -1.933 RESID 85 (I): CB 38.375 38.375 42.563 -4.189 RESID 85 (I): H 8.182 8.182 8.977 -0.795 RESID 86 (R): N 117.289 117.289 120.938 -3.649 RESID 86 (R): HA 5.237 5.237 4.745 0.492 RESID 86 (R): CA 49.147 49.147 54.266 -5.119 RESID 86 (R): CB 27.473 27.473 32.308 -4.835 RESID 86 (R): H 8.250 8.250 8.459 -0.209 RESID 87 (V): N 121.679 121.679 125.048 -3.369 RESID 87 (V): HA 4.633 4.633 4.276 0.357 RESID 87 (V): CA 58.639 58.639 63.009 -4.370 RESID 87 (V): CB 32.629 32.629 32.627 0.003 RESID 87 (V): H 8.983 8.983 8.647 0.336 RESID 88 (K): N 123.579 123.579 124.419 -0.840 RESID 88 (K): HA 4.753 4.753 4.640 0.113 RESID 88 (K): CA 51.898 51.898 54.269 -2.370 RESID 88 (K): CB 34.143 34.143 35.501 -1.358 RESID 88 (K): H 8.679 8.679 8.590 0.089 RESID 89 (V): N 119.787 119.787 121.894 -2.107 RESID 89 (V): HA 4.125 4.125 4.191 -0.066 RESID 89 (V): CA 61.040 61.040 62.253 -1.213 RESID 89 (V): CB 30.341 30.341 31.603 -1.262 RESID 89 (V): H 8.454 8.454 8.564 -0.110 N HA C CA CB H RESID 3 (P): ----- -0.056 ----- -4.398 -4.881 ----- RESID 4 (R): 2.954 -0.283 ----- -2.232 -4.008 0.099 RESID 5 (G): 1.007 ----- ----- -3.109 ----- -0.253 RESID 6 (R): 0.978 -0.499 ----- -1.973 -2.573 -0.041 RESID 7 (Y): 2.185 -0.004 ----- -3.063 -3.591 0.442 RESID 8 (G): -0.698 ----- ----- -2.549 ----- 0.174 RESID 9 (P): ----- -0.000 ----- -2.946 -3.056 ----- RESID 10 (P): ----- -0.138 ----- -2.287 -0.768 ----- RESID 11 (S): -3.907 -0.002 ----- -3.521 -1.821 -0.018 RESID 12 (R): -2.627 -0.224 ----- -1.676 -3.046 0.293 RESID 13 (R): -2.018 ----- ----- ----- -2.610 -0.525 RESID 14 (S): -1.835 -0.016 ----- -3.029 -0.279 0.177 RESID 15 (E): -4.739 0.163 ----- -4.293 -0.726 -0.319 RESID 16 (N): 5.267 0.120 ----- -2.518 -6.093 0.453 RESID 17 (R): 2.640 0.565 ----- -2.395 -1.794 -0.068 RESID 18 (V): -4.601 -0.154 ----- -3.488 -3.216 1.283 RESID 19 (V): 5.155 0.282 ----- -1.557 -2.911 0.296 RESID 20 (V): 8.187 0.531 ----- -4.207 -4.105 -0.103 RESID 21 (S): 1.909 -0.052 ----- -2.642 -3.203 0.522 RESID 22 (G): -0.345 ----- ----- -3.110 ----- -0.249 RESID 23 (L): -2.139 -0.783 ----- -2.747 -3.410 0.888 RESID 24 (P): ----- ----- ----- ----- -3.004 ----- RESID 25 (P): ----- -0.141 ----- -1.410 -3.198 ----- RESID 26 (S): -7.929 -0.410 ----- -2.591 -3.183 -1.017 RESID 27 (G): -1.644 ----- ----- -0.327 ----- 0.019 RESID 28 (S): 6.867 0.282 ----- -3.180 -1.325 0.881 RESID 29 (W): 0.200 -0.337 ----- -1.329 -3.647 0.675 RESID 30 (Q): 2.076 -1.016 ----- -2.118 -2.805 -0.381 RESID 31 (D): 0.442 -0.265 ----- -2.715 -1.192 -0.591 RESID 32 (L): 0.349 -0.009 ----- -2.857 -2.453 0.047 RESID 33 (K): 1.292 -0.553 ----- -1.125 -2.757 0.054 RESID 34 (D): -0.037 -0.317 ----- -1.339 -3.774 0.408 RESID 35 (H): -0.081 -0.603 ----- -0.352 -2.224 -0.323 RESID 36 (M): -10.267 -0.002 ----- -3.645 -0.964 -0.724 RESID 37 (R): -1.003 -0.036 ----- -0.607 -4.049 -0.598 RESID 38 (E): -4.529 -0.239 ----- -2.850 -2.130 -1.190 RESID 39 (A): -0.582 -0.588 ----- -2.018 -2.043 -0.019 RESID 40 (G): -2.261 ----- ----- -2.986 ----- -0.229 RESID 41 (D): -6.589 -0.249 ----- -1.248 -1.759 -0.402 RESID 42 (V): 7.105 0.717 ----- -4.183 -0.004 0.529 RESID 43 (C): -3.774 0.266 ----- -4.308 -1.919 0.528 RESID 44 (Y): 2.962 -0.058 ----- -2.443 -1.657 -0.161 RESID 45 (A): -0.527 0.066 ----- -2.869 -1.893 -0.721 RESID 46 (D): -2.973 -0.164 ----- -3.581 -2.695 -0.332 RESID 47 (V): -1.849 -0.489 ----- -2.114 -2.325 -0.337 RESID 48 (Y): 6.450 -0.033 ----- -3.274 -2.491 1.082 RESID 49 (R): -2.977 -0.271 ----- -1.029 -2.507 -0.258 RESID 50 (D): -1.886 -0.303 ----- -2.976 -5.214 0.365 RESID 51 (G): 3.713 ----- ----- -1.173 ----- -0.394 RESID 52 (T): -1.095 0.527 ----- -2.678 -2.261 0.367 RESID 53 (G): -0.243 ----- ----- -2.078 ----- 0.847 RESID 54 (V): -1.388 0.868 ----- -4.341 -2.678 -0.384 RESID 55 (V): -2.512 -0.322 ----- -2.329 -3.310 -0.640 RESID 56 (E): 3.631 0.036 ----- -4.463 -4.429 0.621 RESID 57 (F): -2.511 0.197 ----- -2.078 -2.450 -0.748 RESID 58 (V): 9.021 -0.579 ----- 0.490 -2.932 -0.378 RESID 59 (R): -0.715 0.237 ----- -3.175 -3.754 2.028 RESID 60 (K): 4.272 -0.426 ----- -1.744 -2.816 0.094 RESID 61 (E): -1.267 -0.038 ----- -3.350 -3.244 1.102 RESID 62 (D): 1.723 -0.169 ----- -3.482 -3.437 -1.001 RESID 63 (M): -0.274 0.059 ----- -3.070 -2.077 -1.325 RESID 64 (T): -1.489 -0.114 ----- -2.810 -2.928 -0.345 RESID 65 (Y): 0.550 -0.005 ----- -3.283 -2.646 -0.116 RESID 66 (A): -0.439 -0.434 ----- -2.273 -1.433 0.361 RESID 67 (V): -1.173 -0.441 ----- -1.286 -2.206 0.095 RESID 68 (R): 0.379 -0.367 ----- -0.988 -3.120 -0.074 RESID 69 (K): -1.452 -0.232 ----- -2.189 -3.636 0.374 RESID 70 (L): -5.773 0.270 ----- -3.685 -3.473 0.149 RESID 71 (D): 0.653 -0.267 ----- 0.671 -3.475 -0.736 RESID 72 (N): 7.831 0.180 ----- -2.874 -2.749 0.490 RESID 73 (T): -3.852 0.254 ----- -4.348 0.164 -0.198 RESID 74 (K): -1.732 -0.998 ----- -3.628 -3.906 -0.095 RESID 75 (F): 12.468 0.133 ----- -2.998 -2.819 0.460 RESID 76 (R): 2.935 0.406 ----- -3.790 -1.201 1.457 RESID 77 (S): 2.987 -0.347 ----- -3.322 -1.528 0.599 RESID 78 (H): -0.568 -0.206 ----- -0.823 -6.003 0.951 RESID 79 (E): -2.727 -0.066 ----- -2.698 -1.014 -1.280 RESID 80 (G): -0.210 ----- ----- -3.280 ----- -0.269 RESID 81 (E): 1.643 -0.458 ----- -0.271 -2.163 -0.875 RESID 82 (T): 4.140 0.882 ----- -3.449 -2.104 0.313 RESID 83 (A): -4.903 -0.376 ----- -1.529 0.155 0.022 RESID 84 (Y): 4.528 -0.699 ----- 0.162 -4.721 0.419 RESID 85 (I): 2.757 -0.059 ----- -1.933 -4.189 -0.795 RESID 86 (R): -3.649 0.492 ----- -5.119 -4.835 -0.209 RESID 87 (V): -3.369 0.357 ----- -4.370 0.003 0.336 RESID 88 (K): -0.840 0.113 ----- -2.370 -1.358 0.089 RESID 89 (V): -2.107 -0.066 ----- -1.213 -1.262 -0.110 DATA CS_STAT_INFO N RMS: 3.842 ppm Count: 82 Average Difference: -0.063 +/- 3.865 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 78 Average Difference: 0.097 +/- 0.380 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: 2.804 ppm Count: 86 Average Difference: 2.533 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 2.957 ppm Count: 80 Average Difference: 2.656 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 82 Average Difference: -0.019 +/- 0.621 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.533 4.533 4.903 -0.370 RESID 2 (A): CA 47.885 47.885 51.099 -3.214 RESID 2 (A): CB 15.622 15.622 20.162 -4.540 RESID 3 (P): HA 4.826 4.826 4.697 0.129 RESID 3 (P): CA 58.309 58.309 63.030 -4.721 RESID 3 (P): CB 27.792 27.792 32.285 -4.493 RESID 4 (R): N 121.678 121.678 119.643 2.035 RESID 4 (R): HA 4.221 4.221 4.569 -0.348 RESID 4 (R): CA 53.575 53.575 55.746 -2.171 RESID 4 (R): CB 28.467 28.467 31.346 -2.879 RESID 4 (R): H 8.483 8.483 8.700 -0.217 RESID 5 (G): N 109.928 109.928 109.463 0.465 RESID 5 (G): CA 42.668 42.668 44.921 -2.253 RESID 5 (G): H 8.344 8.344 8.341 0.003 RESID 6 (R): N 120.896 120.896 120.621 0.275 RESID 6 (R): HA 4.142 4.142 4.612 -0.470 RESID 6 (R): CA 53.519 53.519 55.262 -1.743 RESID 6 (R): CB 28.218 28.218 32.883 -4.665 RESID 6 (R): H 8.144 8.144 7.990 0.154 RESID 7 (Y): N 121.118 121.118 120.723 0.395 RESID 7 (Y): HA 4.560 4.560 4.373 0.187 RESID 7 (Y): CA 54.805 54.805 59.305 -4.500 RESID 7 (Y): CB 36.504 36.504 38.600 -2.096 RESID 7 (Y): H 8.218 8.218 8.493 -0.275 RESID 8 (G): N 110.613 110.613 113.865 -3.252 RESID 8 (G): CA 41.905 41.905 43.800 -1.895 RESID 8 (G): H 8.021 8.021 8.195 -0.174 RESID 9 (P): HA 4.567 4.567 4.662 -0.095 RESID 9 (P): CA 58.800 58.800 61.565 -2.765 RESID 9 (P): CB 28.361 28.361 31.439 -3.079 RESID 10 (P): HA 4.364 4.364 4.447 -0.083 RESID 10 (P): CA 60.414 60.414 62.847 -2.433 RESID 10 (P): CB 29.467 29.467 30.523 -1.056 RESID 11 (S): N 116.042 116.042 120.783 -4.741 RESID 11 (S): HA 4.394 4.394 4.503 -0.109 RESID 11 (S): CA 55.641 55.641 58.700 -3.058 RESID 11 (S): CB 61.349 61.349 63.641 -2.292 RESID 11 (S): H 8.263 8.263 8.187 0.076 RESID 12 (R): N 123.432 123.432 125.083 -1.651 RESID 12 (R): HA 4.289 4.289 4.491 -0.202 RESID 12 (R): CA 53.311 53.311 55.212 -1.901 RESID 12 (R): CB 28.726 28.726 31.354 -2.628 RESID 12 (R): H 8.317 8.317 8.491 -0.174 RESID 13 (R): N 119.550 119.550 120.722 -1.172 RESID 13 (R): CB 28.583 28.583 30.493 -1.910 RESID 13 (R): H 7.967 7.967 8.601 -0.634 RESID 14 (S): N 117.366 117.366 117.977 -0.611 RESID 14 (S): HA 4.588 4.588 4.482 0.106 RESID 14 (S): CA 54.505 54.505 58.237 -3.732 RESID 14 (S): CB 63.906 63.906 64.174 -0.268 RESID 14 (S): H 8.660 8.660 8.497 0.163 RESID 15 (E): N 116.212 116.212 120.971 -4.759 RESID 15 (E): HA 4.312 4.312 4.159 0.153 RESID 15 (E): CA 52.947 52.947 57.442 -4.495 RESID 15 (E): CB 27.107 27.107 27.503 -0.396 RESID 15 (E): H 8.472 8.472 8.960 -0.488 RESID 16 (N): N 120.295 120.295 113.764 6.531 RESID 16 (N): HA 4.997 4.997 4.925 0.072 RESID 16 (N): CA 49.931 49.931 52.779 -2.848 RESID 16 (N): CB 34.311 34.311 40.420 -6.109 RESID 16 (N): H 8.326 8.326 8.364 -0.037 RESID 17 (R): N 123.774 123.774 122.378 1.396 RESID 17 (R): HA 5.269 5.269 4.991 0.278 RESID 17 (R): CA 52.840 52.840 55.345 -2.505 RESID 17 (R): CB 31.422 31.422 31.828 -0.406 RESID 17 (R): H 7.726 7.726 7.615 0.111 RESID 18 (V): N 117.634 117.634 122.851 -5.217 RESID 18 (V): HA 5.042 5.042 4.722 0.320 RESID 18 (V): CA 56.090 56.090 59.037 -2.947 RESID 18 (V): CB 31.746 31.746 34.575 -2.829 RESID 18 (V): H 9.197 9.197 8.668 0.529 RESID 19 (V): N 119.956 119.956 114.146 5.810 RESID 19 (V): HA 4.925 4.925 4.678 0.247 RESID 19 (V): CA 57.771 57.771 59.880 -2.108 RESID 19 (V): CB 31.575 31.575 34.810 -3.235 RESID 19 (V): H 9.111 9.111 8.910 0.201 RESID 20 (V): N 125.976 125.976 117.639 8.337 RESID 20 (V): HA 5.369 5.369 4.940 0.429 RESID 20 (V): CA 56.514 56.514 60.536 -4.022 RESID 20 (V): CB 32.047 32.047 36.001 -3.954 RESID 20 (V): H 8.678 8.678 8.618 0.060 RESID 21 (S): N 117.905 117.905 115.518 2.387 RESID 21 (S): HA 5.075 5.075 5.300 -0.225 RESID 21 (S): CA 54.228 54.228 56.427 -2.199 RESID 21 (S): CB 63.312 63.312 65.442 -2.130 RESID 21 (S): H 8.917 8.917 8.774 0.143 RESID 22 (G): N 108.144 108.144 111.871 -3.727 RESID 22 (G): CA 42.465 42.465 44.836 -2.371 RESID 22 (G): H 8.079 8.079 8.592 -0.513 RESID 23 (L): N 119.379 119.379 122.105 -2.726 RESID 23 (L): HA 3.423 3.423 4.156 -0.733 RESID 23 (L): CA 50.873 50.873 53.561 -2.688 RESID 23 (L): CB 38.078 38.078 41.483 -3.405 RESID 23 (L): H 8.485 8.485 7.307 1.178 RESID 24 (P): CB 27.899 27.899 30.999 -3.100 RESID 25 (P): HA 4.258 4.258 4.387 -0.129 RESID 25 (P): CA 62.759 62.759 64.268 -1.509 RESID 25 (P): CB 29.229 29.229 31.910 -2.681 RESID 26 (S): N 106.249 106.249 113.273 -7.024 RESID 26 (S): HA 4.319 4.319 4.778 -0.459 RESID 26 (S): CA 55.722 55.722 58.179 -2.458 RESID 26 (S): CB 61.171 61.171 63.795 -2.624 RESID 26 (S): H 7.309 7.309 8.178 -0.869 RESID 27 (G): N 107.883 107.883 108.525 -0.642 RESID 27 (G): CA 44.204 44.204 44.526 -0.322 RESID 27 (G): H 8.075 8.075 7.591 0.484 RESID 28 (S): N 123.917 123.917 120.739 3.178 RESID 28 (S): HA 4.903 4.903 4.583 0.320 RESID 28 (S): CA 53.260 53.260 57.769 -4.509 RESID 28 (S): CB 64.609 64.609 64.627 -0.019 RESID 28 (S): H 9.021 9.021 8.647 0.374 RESID 29 (W): N 120.079 120.079 123.335 -3.256 RESID 29 (W): HA 4.024 4.024 4.264 -0.240 RESID 29 (W): CA 58.064 58.064 59.687 -1.623 RESID 29 (W): CB 25.222 25.222 28.534 -3.312 RESID 29 (W): H 9.042 9.042 8.773 0.269 RESID 30 (Q): N 123.085 123.085 120.444 2.641 RESID 30 (Q): HA 3.194 3.194 3.888 -0.694 RESID 30 (Q): CA 56.966 56.966 59.541 -2.575 RESID 30 (Q): CB 24.684 24.684 27.764 -3.080 RESID 30 (Q): H 7.587 7.587 7.684 -0.097 RESID 31 (D): N 120.127 120.127 119.362 0.765 RESID 31 (D): HA 4.150 4.150 4.395 -0.245 RESID 31 (D): CA 54.335 54.335 57.078 -2.743 RESID 31 (D): CB 39.272 39.272 40.154 -0.882 RESID 31 (D): H 7.697 7.697 7.901 -0.204 RESID 32 (L): N 122.010 122.010 121.739 0.271 RESID 32 (L): HA 4.205 4.205 4.394 -0.189 RESID 32 (L): CA 55.539 55.539 58.046 -2.507 RESID 32 (L): CB 39.001 39.001 41.665 -2.664 RESID 32 (L): H 8.260 8.260 8.053 0.207 RESID 33 (K): N 120.333 120.333 119.891 0.442 RESID 33 (K): HA 3.512 3.512 4.030 -0.518 RESID 33 (K): CA 58.485 58.485 60.472 -1.987 RESID 33 (K): CB 29.639 29.639 32.407 -2.768 RESID 33 (K): H 8.506 8.506 8.489 0.017 RESID 34 (D): N 117.666 117.666 116.842 0.824 RESID 34 (D): HA 4.283 4.283 4.460 -0.177 RESID 34 (D): CA 54.882 54.882 56.938 -2.056 RESID 34 (D): CB 37.540 37.540 40.921 -3.381 RESID 34 (D): H 8.353 8.353 8.268 0.085 RESID 35 (H): N 119.654 119.654 116.836 2.818 RESID 35 (H): HA 4.107 4.107 4.652 -0.545 RESID 35 (H): CA 57.324 57.324 58.359 -1.035 RESID 35 (H): CB 30.265 30.265 31.050 -0.785 RESID 35 (H): H 7.943 7.943 7.702 0.241 RESID 36 (M): N 111.628 111.628 120.821 -9.193 RESID 36 (M): HA 4.572 4.572 4.316 0.256 RESID 36 (M): CA 52.172 52.172 57.564 -5.392 RESID 36 (M): CB 31.060 31.060 32.804 -1.744 RESID 36 (M): H 7.812 7.812 8.824 -1.012 RESID 37 (R): N 119.419 119.419 117.683 1.736 RESID 37 (R): HA 4.633 4.633 3.976 0.657 RESID 37 (R): CA 55.407 55.407 58.689 -3.282 RESID 37 (R): CB 27.001 27.001 28.744 -1.743 RESID 37 (R): H 7.929 7.929 8.352 -0.423 RESID 38 (E): N 118.450 118.450 119.243 -0.793 RESID 38 (E): HA 3.987 3.987 4.168 -0.181 RESID 38 (E): CA 55.587 55.587 57.771 -2.184 RESID 38 (E): CB 27.457 27.457 29.187 -1.730 RESID 38 (E): H 7.524 7.524 7.594 -0.070 RESID 39 (A): N 118.496 118.496 118.815 -0.319 RESID 39 (A): HA 3.979 3.979 4.692 -0.713 RESID 39 (A): CA 50.226 50.226 52.678 -2.452 RESID 39 (A): CB 17.657 17.657 20.598 -2.941 RESID 39 (A): H 7.958 7.958 7.528 0.430 RESID 40 (G): N 101.970 101.970 106.477 -4.507 RESID 40 (G): CA 41.520 41.520 45.007 -3.487 RESID 40 (G): H 7.172 7.172 8.063 -0.891 RESID 41 (D): N 116.412 116.412 120.644 -4.232 RESID 41 (D): HA 4.451 4.451 4.795 -0.344 RESID 41 (D): CA 53.248 53.248 53.609 -0.361 RESID 41 (D): CB 38.386 38.386 44.926 -6.540 RESID 41 (D): H 7.917 7.917 7.715 0.202 RESID 42 (V): N 128.043 128.043 120.633 7.410 RESID 42 (V): HA 4.026 4.026 4.149 -0.123 RESID 42 (V): CA 58.823 58.823 60.948 -2.125 RESID 42 (V): CB 31.944 31.944 35.140 -3.196 RESID 42 (V): H 8.366 8.366 8.248 0.118 RESID 43 (C): N 122.686 122.686 126.883 -4.197 RESID 43 (C): HA 4.779 4.779 4.722 0.057 RESID 43 (C): CA 54.138 54.138 58.176 -4.038 RESID 43 (C): CB 26.655 26.655 28.041 -1.386 RESID 43 (C): H 8.800 8.800 8.991 -0.191 RESID 44 (Y): N 122.582 122.582 119.321 3.261 RESID 44 (Y): HA 4.436 4.436 4.491 -0.055 RESID 44 (Y): CA 55.788 55.788 58.373 -2.585 RESID 44 (Y): CB 39.803 39.803 40.973 -1.170 RESID 44 (Y): H 7.420 7.420 7.703 -0.283 RESID 45 (A): N 127.108 127.108 128.729 -1.621 RESID 45 (A): HA 4.941 4.941 4.954 -0.013 RESID 45 (A): CA 48.035 48.035 51.371 -3.336 RESID 45 (A): CB 20.239 20.239 22.091 -1.852 RESID 45 (A): H 7.107 7.107 7.789 -0.682 RESID 46 (D): N 117.612 117.612 121.821 -4.209 RESID 46 (D): HA 4.623 4.623 4.672 -0.049 RESID 46 (D): CA 50.519 50.519 53.998 -3.479 RESID 46 (D): CB 41.793 41.793 44.566 -2.773 RESID 46 (D): H 8.463 8.463 8.912 -0.449 RESID 47 (V): N 116.535 116.535 121.644 -5.109 RESID 47 (V): HA 4.246 4.246 4.046 0.200 RESID 47 (V): CA 58.057 58.057 60.859 -2.802 RESID 47 (V): CB 32.901 32.901 34.809 -1.909 RESID 47 (V): H 8.096 8.096 8.478 -0.382 RESID 48 (Y): N 124.428 124.428 122.423 2.005 RESID 48 (Y): HA 4.943 4.943 5.024 -0.082 RESID 48 (Y): CA 53.268 53.268 56.342 -3.074 RESID 48 (Y): CB 36.185 36.185 39.505 -3.320 RESID 48 (Y): H 8.673 8.673 7.848 0.825 RESID 49 (R): N 117.750 117.750 121.139 -3.389 RESID 49 (R): HA 4.189 4.189 4.525 -0.336 RESID 49 (R): CA 55.114 55.114 55.929 -0.815 RESID 49 (R): CB 26.710 26.710 29.961 -3.251 RESID 49 (R): H 8.520 8.520 8.767 -0.247 RESID 50 (D): N 117.696 117.696 119.458 -1.762 RESID 50 (D): HA 4.580 4.580 4.768 -0.188 RESID 50 (D): CA 50.176 50.176 52.444 -2.268 RESID 50 (D): CB 37.905 37.905 44.308 -6.403 RESID 50 (D): H 7.960 7.960 8.014 -0.054 RESID 51 (G): N 108.367 108.367 105.424 2.943 RESID 51 (G): CA 43.563 43.563 45.586 -2.023 RESID 51 (G): H 8.053 8.053 8.502 -0.449 RESID 52 (T): N 109.991 109.991 110.902 -0.911 RESID 52 (T): HA 5.497 5.497 5.260 0.237 RESID 52 (T): CA 57.040 57.040 60.189 -3.149 RESID 52 (T): CB 69.847 69.847 72.459 -2.612 RESID 52 (T): H 7.637 7.637 7.297 0.340 RESID 53 (G): N 105.727 105.727 106.365 -0.638 RESID 53 (G): CA 43.298 43.298 45.130 -1.832 RESID 53 (G): H 8.801 8.801 8.246 0.555 RESID 54 (V): N 117.327 117.327 118.733 -1.406 RESID 54 (V): HA 5.357 5.357 4.739 0.618 RESID 54 (V): CA 56.820 56.820 61.139 -4.319 RESID 54 (V): CB 33.723 33.723 36.153 -2.430 RESID 54 (V): H 8.585 8.585 8.993 -0.408 RESID 55 (V): N 120.925 120.925 122.974 -2.049 RESID 55 (V): HA 4.631 4.631 4.884 -0.253 RESID 55 (V): CA 57.980 57.980 60.666 -2.686 RESID 55 (V): CB 32.788 32.788 36.637 -3.849 RESID 55 (V): H 8.475 8.475 9.187 -0.712 RESID 56 (E): N 123.932 123.932 123.428 0.504 RESID 56 (E): HA 4.998 4.998 5.147 -0.149 RESID 56 (E): CA 51.359 51.359 55.177 -3.818 RESID 56 (E): CB 29.074 29.074 32.444 -3.370 RESID 56 (E): H 8.896 8.896 8.601 0.295 RESID 57 (F): N 120.441 120.441 123.742 -3.301 RESID 57 (F): HA 4.989 4.989 4.683 0.306 RESID 57 (F): CA 55.075 55.075 58.405 -3.330 RESID 57 (F): CB 39.280 39.280 39.744 -0.464 RESID 57 (F): H 8.549 8.549 9.095 -0.546 RESID 58 (V): N 125.263 125.263 119.386 5.877 RESID 58 (V): HA 3.572 3.572 3.900 -0.328 RESID 58 (V): CA 64.393 64.393 64.878 -0.485 RESID 58 (V): CB 29.561 29.561 32.317 -2.756 RESID 58 (V): H 8.123 8.123 8.169 -0.046 RESID 59 (R): N 117.434 117.434 116.315 1.119 RESID 59 (R): HA 4.713 4.713 4.576 0.137 RESID 59 (R): CA 52.041 52.041 55.090 -3.049 RESID 59 (R): CB 29.608 29.608 32.915 -3.307 RESID 59 (R): H 9.504 9.504 7.658 1.846 RESID 60 (K): N 127.390 127.390 123.361 4.029 RESID 60 (K): HA 3.626 3.626 4.111 -0.485 RESID 60 (K): CA 57.425 57.425 59.568 -2.143 RESID 60 (K): CB 29.640 29.640 32.458 -2.818 RESID 60 (K): H 8.955 8.955 8.876 0.079 RESID 61 (E): N 117.610 117.610 118.525 -0.915 RESID 61 (E): HA 3.973 3.973 4.014 -0.041 RESID 61 (E): CA 56.872 56.872 59.811 -2.939 RESID 61 (E): CB 26.091 26.091 29.215 -3.124 RESID 61 (E): H 9.814 9.814 8.768 1.046 RESID 62 (D): N 121.439 121.439 119.549 1.890 RESID 62 (D): HA 4.349 4.349 4.614 -0.265 RESID 62 (D): CA 53.423 53.423 56.636 -3.213 RESID 62 (D): CB 37.270 37.270 40.668 -3.398 RESID 62 (D): H 6.760 6.760 7.856 -1.096 RESID 63 (M): N 120.225 120.225 120.685 -0.460 RESID 63 (M): HA 3.070 3.070 3.805 -0.735 RESID 63 (M): CA 56.211 56.211 58.911 -2.700 RESID 63 (M): CB 30.414 30.414 32.283 -1.869 RESID 63 (M): H 6.863 6.863 8.006 -1.143 RESID 64 (T): N 113.874 113.874 114.469 -0.595 RESID 64 (T): HA 3.663 3.663 3.945 -0.282 RESID 64 (T): CA 63.733 63.733 66.438 -2.705 RESID 64 (T): CB 65.692 65.692 68.579 -2.886 RESID 64 (T): H 7.900 7.900 8.349 -0.449 RESID 65 (Y): N 122.573 122.573 122.798 -0.225 RESID 65 (Y): HA 4.005 4.005 4.133 -0.128 RESID 65 (Y): CA 58.450 58.450 61.477 -3.026 RESID 65 (Y): CB 35.698 35.698 38.469 -2.771 RESID 65 (Y): H 7.530 7.530 8.041 -0.511 RESID 66 (A): N 120.898 120.898 121.090 -0.192 RESID 66 (A): HA 3.638 3.638 4.094 -0.456 RESID 66 (A): CA 53.022 53.022 54.865 -1.843 RESID 66 (A): CB 16.582 16.582 18.331 -1.749 RESID 66 (A): H 8.144 8.144 8.558 -0.414 RESID 67 (V): N 115.474 115.474 116.683 -1.209 RESID 67 (V): HA 3.316 3.316 3.856 -0.540 RESID 67 (V): CA 63.649 63.649 64.837 -1.188 RESID 67 (V): CB 29.462 29.462 31.433 -1.971 RESID 67 (V): H 7.602 7.602 7.392 0.210 RESID 68 (R): N 116.635 116.635 115.679 0.956 RESID 68 (R): HA 4.042 4.042 4.522 -0.480 RESID 68 (R): CA 55.989 55.989 56.435 -0.446 RESID 68 (R): CB 28.452 28.452 31.790 -3.338 RESID 68 (R): H 7.531 7.531 8.033 -0.502 RESID 69 (K): N 115.566 115.566 117.525 -1.959 RESID 69 (K): HA 4.221 4.221 4.412 -0.191 RESID 69 (K): CA 53.569 53.569 55.839 -2.270 RESID 69 (K): CB 30.993 30.993 34.434 -3.441 RESID 69 (K): H 8.664 8.664 7.800 0.864 RESID 70 (L): N 114.943 114.943 119.786 -4.843 RESID 70 (L): HA 4.826 4.826 4.551 0.275 RESID 70 (L): CA 51.486 51.486 55.550 -4.064 RESID 70 (L): CB 39.265 39.265 43.929 -4.664 RESID 70 (L): H 8.164 8.164 7.634 0.530 RESID 71 (D): N 119.864 119.864 118.853 1.011 RESID 71 (D): HA 4.392 4.392 4.686 -0.294 RESID 71 (D): CA 54.184 54.184 52.813 1.371 RESID 71 (D): CB 39.463 39.463 42.392 -2.929 RESID 71 (D): H 6.910 6.910 7.857 -0.947 RESID 72 (N): N 123.602 123.602 113.874 9.728 RESID 72 (N): HA 4.681 4.681 4.601 0.080 RESID 72 (N): CA 51.702 51.702 54.088 -2.386 RESID 72 (N): CB 35.060 35.060 36.650 -1.590 RESID 72 (N): H 9.037 9.037 8.749 0.288 RESID 73 (T): N 105.063 105.063 109.231 -4.168 RESID 73 (T): HA 4.674 4.674 4.788 -0.114 RESID 73 (T): CA 57.397 57.397 60.314 -2.917 RESID 73 (T): CB 70.412 70.412 72.214 -1.802 RESID 73 (T): H 7.187 7.187 8.384 -1.197 RESID 74 (K): N 120.141 120.141 120.631 -0.490 RESID 74 (K): HA 3.656 3.656 4.649 -0.993 RESID 74 (K): CA 53.833 53.833 54.895 -1.062 RESID 74 (K): CB 29.905 29.905 34.683 -4.778 RESID 74 (K): H 8.384 8.384 8.704 -0.320 RESID 75 (F): N 132.829 132.829 120.775 12.054 RESID 75 (F): HA 4.316 4.316 4.491 -0.175 RESID 75 (F): CA 53.203 53.203 57.858 -4.655 RESID 75 (F): CB 40.456 40.456 41.465 -1.009 RESID 75 (F): H 9.243 9.243 8.238 1.005 RESID 76 (R): N 128.489 128.489 128.429 0.060 RESID 76 (R): HA 4.798 4.798 4.747 0.051 RESID 76 (R): CA 50.981 50.981 54.823 -3.842 RESID 76 (R): CB 30.374 30.374 31.215 -0.841 RESID 76 (R): H 8.293 8.293 7.846 0.447 RESID 77 (S): N 120.971 120.971 117.517 3.454 RESID 77 (S): HA 4.278 4.278 4.550 -0.272 RESID 77 (S): CA 53.406 53.406 57.721 -4.315 RESID 77 (S): CB 63.802 63.802 65.404 -1.602 RESID 77 (S): H 9.107 9.107 8.713 0.394 RESID 78 (H): N 118.463 118.463 120.167 -1.704 RESID 78 (H): HA 4.375 4.375 4.423 -0.048 RESID 78 (H): CA 55.891 55.891 57.600 -1.709 RESID 78 (H): CB 24.239 24.239 29.454 -5.215 RESID 78 (H): H 9.696 9.696 9.073 0.623 RESID 79 (E): N 116.714 116.714 119.088 -2.374 RESID 79 (E): HA 4.343 4.343 4.265 0.078 RESID 79 (E): CA 52.940 52.940 55.666 -2.726 RESID 79 (E): CB 27.513 27.513 29.047 -1.534 RESID 79 (E): H 7.053 7.053 7.941 -0.888 RESID 80 (G): N 108.106 108.106 108.244 -0.138 RESID 80 (G): CA 42.637 42.637 45.487 -2.850 RESID 80 (G): H 7.835 7.835 7.865 -0.030 RESID 81 (E): N 119.017 119.017 117.530 1.487 RESID 81 (E): HA 4.334 4.334 4.735 -0.401 RESID 81 (E): CA 53.727 53.727 54.244 -0.517 RESID 81 (E): CB 29.478 29.478 31.662 -2.184 RESID 81 (E): H 7.067 7.067 7.988 -0.921 RESID 82 (T): N 114.312 114.312 110.778 3.534 RESID 82 (T): HA 5.771 5.771 5.269 0.502 RESID 82 (T): CA 56.694 56.694 60.411 -3.717 RESID 82 (T): CB 69.359 69.359 71.316 -1.956 RESID 82 (T): H 8.499 8.499 8.256 0.243 RESID 83 (A): N 123.125 123.125 128.409 -5.284 RESID 83 (A): HA 4.441 4.441 4.798 -0.357 RESID 83 (A): CA 49.097 49.097 51.893 -2.796 RESID 83 (A): CB 21.499 21.499 21.699 -0.200 RESID 83 (A): H 8.674 8.674 8.214 0.460 RESID 84 (Y): N 120.587 120.587 122.227 -1.640 RESID 84 (Y): HA 4.973 4.973 4.682 0.291 RESID 84 (Y): CA 55.900 55.900 57.120 -1.220 RESID 84 (Y): CB 36.152 36.152 39.078 -2.926 RESID 84 (Y): H 8.708 8.708 8.198 0.510 RESID 85 (I): N 116.081 116.081 114.191 1.890 RESID 85 (I): HA 4.852 4.852 5.029 -0.177 RESID 85 (I): CA 56.929 56.929 58.973 -2.044 RESID 85 (I): CB 38.375 38.375 42.346 -3.971 RESID 85 (I): H 8.182 8.182 8.980 -0.798 RESID 86 (R): N 117.289 117.289 120.269 -2.980 RESID 86 (R): HA 5.237 5.237 4.983 0.254 RESID 86 (R): CA 49.147 49.147 53.250 -4.103 RESID 86 (R): CB 27.473 27.473 32.615 -5.142 RESID 86 (R): H 8.250 8.250 8.673 -0.423 RESID 87 (V): N 121.679 121.679 122.344 -0.665 RESID 87 (V): HA 4.633 4.633 4.226 0.407 RESID 87 (V): CA 58.639 58.639 63.620 -4.981 RESID 87 (V): CB 32.629 32.629 32.201 0.428 RESID 87 (V): H 8.983 8.983 8.606 0.377 RESID 88 (K): N 123.579 123.579 123.207 0.372 RESID 88 (K): HA 4.753 4.753 4.682 0.071 RESID 88 (K): CA 51.898 51.898 54.021 -2.123 RESID 88 (K): CB 34.143 34.143 35.331 -1.188 RESID 88 (K): H 8.679 8.679 8.414 0.265 RESID 89 (V): N 119.787 119.787 121.092 -1.305 RESID 89 (V): HA 4.125 4.125 3.815 0.310 RESID 89 (V): CA 61.040 61.040 62.717 -1.677 RESID 89 (V): CB 30.341 30.341 32.028 -1.687 RESID 89 (V): H 8.454 8.454 8.524 -0.070 N HA C CA CB H RESID 3 (P): ----- 0.129 ----- -4.721 -4.493 ----- RESID 4 (R): 2.035 -0.348 ----- -2.171 -2.879 -0.217 RESID 5 (G): 0.465 ----- ----- -2.253 ----- 0.003 RESID 6 (R): 0.275 -0.470 ----- -1.743 -4.665 0.154 RESID 7 (Y): 0.395 0.187 ----- -4.500 -2.096 -0.275 RESID 8 (G): -3.252 ----- ----- -1.895 ----- -0.174 RESID 9 (P): ----- -0.095 ----- -2.765 -3.079 ----- RESID 10 (P): ----- -0.083 ----- -2.433 -1.056 ----- RESID 11 (S): -4.741 -0.109 ----- -3.058 -2.292 0.076 RESID 12 (R): -1.651 -0.202 ----- -1.901 -2.628 -0.174 RESID 13 (R): -1.172 ----- ----- ----- -1.910 -0.634 RESID 14 (S): -0.611 0.106 ----- -3.732 -0.268 0.163 RESID 15 (E): -4.759 0.153 ----- -4.495 -0.396 -0.488 RESID 16 (N): 6.531 0.072 ----- -2.848 -6.109 -0.037 RESID 17 (R): 1.396 0.278 ----- -2.505 -0.406 0.111 RESID 18 (V): -5.217 0.320 ----- -2.947 -2.829 0.529 RESID 19 (V): 5.810 0.247 ----- -2.108 -3.235 0.201 RESID 20 (V): 8.337 0.429 ----- -4.022 -3.954 0.060 RESID 21 (S): 2.387 -0.225 ----- -2.199 -2.130 0.143 RESID 22 (G): -3.727 ----- ----- -2.371 ----- -0.513 RESID 23 (L): -2.726 -0.733 ----- -2.688 -3.405 1.178 RESID 24 (P): ----- ----- ----- ----- -3.100 ----- RESID 25 (P): ----- -0.129 ----- -1.509 -2.681 ----- RESID 26 (S): -7.024 -0.459 ----- -2.458 -2.624 -0.869 RESID 27 (G): -0.642 ----- ----- -0.322 ----- 0.484 RESID 28 (S): 3.178 0.320 ----- -4.509 -0.019 0.374 RESID 29 (W): -3.256 -0.240 ----- -1.623 -3.312 0.269 RESID 30 (Q): 2.641 -0.694 ----- -2.575 -3.080 -0.097 RESID 31 (D): 0.765 -0.245 ----- -2.743 -0.882 -0.204 RESID 32 (L): 0.271 -0.189 ----- -2.507 -2.664 0.207 RESID 33 (K): 0.442 -0.518 ----- -1.987 -2.768 0.017 RESID 34 (D): 0.824 -0.177 ----- -2.056 -3.381 0.085 RESID 35 (H): 2.818 -0.545 ----- -1.035 -0.785 0.241 RESID 36 (M): -9.193 0.256 ----- -5.392 -1.744 -1.012 RESID 37 (R): 1.736 0.657 ----- -3.282 -1.743 -0.423 RESID 38 (E): -0.793 -0.181 ----- -2.184 -1.730 -0.070 RESID 39 (A): -0.319 -0.713 ----- -2.452 -2.941 0.430 RESID 40 (G): -4.507 ----- ----- -3.487 ----- -0.891 RESID 41 (D): -4.232 -0.344 ----- -0.361 -6.540 0.202 RESID 42 (V): 7.410 -0.123 ----- -2.125 -3.196 0.118 RESID 43 (C): -4.197 0.057 ----- -4.038 -1.386 -0.191 RESID 44 (Y): 3.261 -0.055 ----- -2.585 -1.170 -0.283 RESID 45 (A): -1.621 -0.013 ----- -3.336 -1.852 -0.682 RESID 46 (D): -4.209 -0.049 ----- -3.479 -2.773 -0.449 RESID 47 (V): -5.109 0.200 ----- -2.802 -1.909 -0.382 RESID 48 (Y): 2.005 -0.082 ----- -3.074 -3.320 0.825 RESID 49 (R): -3.389 -0.336 ----- -0.815 -3.251 -0.247 RESID 50 (D): -1.762 -0.188 ----- -2.268 -6.403 -0.054 RESID 51 (G): 2.943 ----- ----- -2.023 ----- -0.449 RESID 52 (T): -0.911 0.237 ----- -3.149 -2.612 0.340 RESID 53 (G): -0.638 ----- ----- -1.832 ----- 0.555 RESID 54 (V): -1.406 0.618 ----- -4.319 -2.430 -0.408 RESID 55 (V): -2.049 -0.253 ----- -2.686 -3.849 -0.712 RESID 56 (E): 0.504 -0.149 ----- -3.818 -3.370 0.295 RESID 57 (F): -3.301 0.306 ----- -3.330 -0.464 -0.546 RESID 58 (V): 5.877 -0.328 ----- -0.485 -2.756 -0.046 RESID 59 (R): 1.119 0.137 ----- -3.049 -3.307 1.846 RESID 60 (K): 4.029 -0.485 ----- -2.143 -2.818 0.079 RESID 61 (E): -0.915 -0.041 ----- -2.939 -3.124 1.046 RESID 62 (D): 1.890 -0.265 ----- -3.213 -3.398 -1.096 RESID 63 (M): -0.460 -0.735 ----- -2.700 -1.869 -1.143 RESID 64 (T): -0.595 -0.282 ----- -2.705 -2.886 -0.449 RESID 65 (Y): -0.225 -0.128 ----- -3.026 -2.771 -0.511 RESID 66 (A): -0.192 -0.456 ----- -1.843 -1.749 -0.414 RESID 67 (V): -1.209 -0.540 ----- -1.188 -1.971 0.210 RESID 68 (R): 0.956 -0.480 ----- -0.446 -3.338 -0.502 RESID 69 (K): -1.959 -0.191 ----- -2.270 -3.441 0.864 RESID 70 (L): -4.843 0.275 ----- -4.064 -4.664 0.530 RESID 71 (D): 1.011 -0.294 ----- 1.371 -2.929 -0.947 RESID 72 (N): 9.728 0.080 ----- -2.386 -1.590 0.288 RESID 73 (T): -4.168 -0.114 ----- -2.917 -1.802 -1.197 RESID 74 (K): -0.490 -0.993 ----- -1.062 -4.778 -0.320 RESID 75 (F): 12.054 -0.175 ----- -4.655 -1.009 1.005 RESID 76 (R): 0.060 0.051 ----- -3.842 -0.841 0.447 RESID 77 (S): 3.454 -0.272 ----- -4.315 -1.602 0.394 RESID 78 (H): -1.704 -0.048 ----- -1.709 -5.215 0.623 RESID 79 (E): -2.374 0.078 ----- -2.726 -1.534 -0.888 RESID 80 (G): -0.138 ----- ----- -2.850 ----- -0.030 RESID 81 (E): 1.487 -0.401 ----- -0.517 -2.184 -0.921 RESID 82 (T): 3.534 0.502 ----- -3.717 -1.956 0.243 RESID 83 (A): -5.284 -0.357 ----- -2.796 -0.200 0.460 RESID 84 (Y): -1.640 0.291 ----- -1.220 -2.926 0.510 RESID 85 (I): 1.890 -0.177 ----- -2.044 -3.971 -0.798 RESID 86 (R): -2.980 0.254 ----- -4.103 -5.142 -0.423 RESID 87 (V): -0.665 0.407 ----- -4.981 0.428 0.377 RESID 88 (K): 0.372 0.071 ----- -2.123 -1.188 0.265 RESID 89 (V): -1.305 0.310 ----- -1.677 -1.687 -0.070 DATA CS_STAT_INFO N RMS: 3.632 ppm Count: 82 Average Difference: 0.167 +/- 3.650 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 78 Average Difference: 0.103 +/- 0.332 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: 2.871 ppm Count: 86 Average Difference: 2.617 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 2.970 ppm Count: 80 Average Difference: 2.607 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 82 Average Difference: 0.049 +/- 0.568 ppm