For BMRB entry 26047: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.654 -0.169 RESID -2 (P): C 176.570 176.570 177.582 -1.012 RESID -2 (P): CA 63.243 63.243 63.131 0.112 RESID -2 (P): CB 32.290 32.290 32.008 0.282 RESID -1 (S): N 116.659 116.659 114.881 1.778 RESID -1 (S): HA 4.422 4.422 4.181 0.241 RESID -1 (S): C 174.384 174.384 173.451 0.933 RESID -1 (S): CA 58.230 58.230 58.157 0.073 RESID -1 (S): CB 63.838 63.838 63.314 0.524 RESID -1 (S): H 8.542 8.542 7.986 0.556 RESID 0 (M): N 122.115 122.115 120.139 1.976 RESID 0 (M): HA 4.441 4.441 4.227 0.214 RESID 0 (M): C 176.182 176.182 175.769 0.413 RESID 0 (M): CA 55.346 55.346 56.054 -0.708 RESID 0 (M): CB 33.248 33.248 32.548 0.700 RESID 0 (M): H 8.356 8.356 8.571 -0.215 RESID 1 (G): N 110.724 110.724 109.807 0.917 RESID 1 (G): C 172.468 172.468 172.309 0.159 RESID 1 (G): CA 45.585 45.585 44.723 0.862 RESID 1 (G): H 8.157 8.157 7.800 0.357 RESID 2 (V): N 117.765 117.765 119.296 -1.531 RESID 2 (V): HA 4.889 4.889 5.247 -0.358 RESID 2 (V): C 173.396 173.396 174.138 -0.742 RESID 2 (V): CA 59.731 59.731 60.017 -0.286 RESID 2 (V): CB 34.600 34.600 33.973 0.627 RESID 2 (V): H 7.471 7.471 7.255 0.216 RESID 3 (Q): N 126.962 126.962 128.956 -1.994 RESID 3 (Q): HA 4.686 4.686 4.607 0.079 RESID 3 (Q): C 174.658 174.658 174.236 0.422 RESID 3 (Q): CA 54.379 54.379 54.781 -0.402 RESID 3 (Q): CB 31.669 31.669 30.736 0.933 RESID 3 (Q): H 8.514 8.514 8.189 0.325 RESID 4 (V): N 125.396 125.396 124.351 1.045 RESID 4 (V): HA 4.520 4.520 4.356 0.164 RESID 4 (V): C 175.411 175.411 175.014 0.397 RESID 4 (V): CA 61.993 61.993 61.132 0.861 RESID 4 (V): CB 33.355 33.355 34.349 -0.994 RESID 4 (V): H 8.823 8.823 8.597 0.226 RESID 5 (E): N 128.706 128.706 128.851 -0.145 RESID 5 (E): HA 4.782 4.782 4.684 0.098 RESID 5 (E): C 175.830 175.830 175.520 0.310 RESID 5 (E): CA 54.451 54.451 54.569 -0.118 RESID 5 (E): CB 32.818 32.818 31.569 1.249 RESID 5 (E): H 9.024 9.024 8.612 0.412 RESID 6 (T): N 124.408 124.408 120.300 4.108 RESID 6 (T): HA 3.898 3.898 4.206 -0.308 RESID 6 (T): C 173.675 173.675 174.176 -0.501 RESID 6 (T): CA 66.715 66.715 63.475 3.240 RESID 6 (T): CB 68.934 68.934 69.304 -0.370 RESID 6 (T): H 9.173 9.173 8.657 0.516 RESID 7 (I): N 129.476 129.476 127.707 1.769 RESID 7 (I): HA 4.071 4.071 4.286 -0.215 RESID 7 (I): C 175.768 175.768 176.225 -0.457 RESID 7 (I): CA 63.285 63.285 61.864 1.421 RESID 7 (I): CB 39.659 39.659 39.478 0.181 RESID 7 (I): H 9.329 9.329 9.046 0.283 RESID 8 (S): N 114.774 114.774 115.372 -0.598 RESID 8 (S): HA 4.987 4.987 4.946 0.041 RESID 8 (S): C 171.895 171.895 172.255 -0.360 RESID 8 (S): CA 55.577 55.577 54.891 0.686 RESID 8 (S): CB 64.384 64.384 64.703 -0.318 RESID 8 (S): H 8.300 8.300 8.006 0.294 RESID 9 (P): HA 4.331 4.331 4.616 -0.285 RESID 9 (P): C 177.628 177.628 176.659 0.969 RESID 9 (P): CA 63.646 63.646 62.495 1.151 RESID 9 (P): CB 32.910 32.910 32.702 0.208 RESID 10 (G): N 107.910 107.910 112.406 -4.496 RESID 10 (G): C 174.203 174.203 174.128 0.075 RESID 10 (G): CA 44.176 44.176 45.047 -0.871 RESID 10 (G): H 8.464 8.464 8.143 0.321 RESID 11 (D): N 118.911 118.911 121.412 -2.501 RESID 11 (D): HA 4.289 4.289 4.551 -0.262 RESID 11 (D): C 178.317 178.317 177.381 0.936 RESID 11 (D): CA 54.629 54.629 55.252 -0.623 RESID 11 (D): CB 39.382 39.382 42.026 -2.644 RESID 11 (D): H 8.049 8.049 7.975 0.074 RESID 12 (G): N 108.262 108.262 107.378 0.884 RESID 12 (G): C 173.279 173.279 174.432 -1.153 RESID 12 (G): CA 46.049 46.049 45.893 0.156 RESID 12 (G): H 8.719 8.719 8.119 0.600 RESID 13 (R): N 117.671 117.671 116.437 1.234 RESID 13 (R): HA 4.709 4.709 4.677 0.032 RESID 13 (R): C 175.038 175.038 174.909 0.129 RESID 13 (R): CA 56.794 56.794 55.702 1.092 RESID 13 (R): CB 34.416 34.416 31.692 2.724 RESID 13 (R): H 8.539 8.539 8.031 0.508 RESID 14 (T): N 125.323 125.323 118.557 6.766 RESID 14 (T): HA 4.205 4.205 4.639 -0.434 RESID 14 (T): C 172.353 172.353 172.700 -0.347 RESID 14 (T): CA 62.060 62.060 61.715 0.345 RESID 14 (T): CB 66.395 66.395 68.896 -2.501 RESID 14 (T): H 10.197 10.197 7.660 2.537 RESID 15 (F): N 124.865 124.865 126.560 -1.695 RESID 15 (F): HA 5.232 5.232 5.076 0.156 RESID 15 (F): C 174.388 174.388 174.835 -0.447 RESID 15 (F): CA 54.495 54.495 55.023 -0.528 RESID 15 (F): CB 39.883 39.883 39.564 0.319 RESID 15 (F): H 8.086 8.086 8.620 -0.534 RESID 19 (G): N 112.901 112.901 112.646 0.255 RESID 19 (G): C 174.204 174.204 173.229 0.975 RESID 19 (G): CA 44.943 44.943 44.989 -0.046 RESID 19 (G): H 8.682 8.682 8.496 0.186 RESID 20 (Q): N 118.698 118.698 119.742 -1.044 RESID 20 (Q): HA 4.497 4.497 4.630 -0.133 RESID 20 (Q): C 174.974 174.974 175.099 -0.125 RESID 20 (Q): CA 56.335 56.335 54.386 1.949 RESID 20 (Q): CB 30.891 30.891 29.597 1.294 RESID 20 (Q): H 8.103 8.103 7.934 0.169 RESID 21 (T): N 119.715 119.715 115.990 3.725 RESID 21 (T): HA 4.457 4.457 4.709 -0.252 RESID 21 (T): C 173.797 173.797 174.141 -0.344 RESID 21 (T): CA 63.067 63.067 62.087 0.980 RESID 21 (T): CB 68.825 68.825 69.448 -0.623 RESID 21 (T): H 8.729 8.729 8.453 0.276 RESID 22 (C): N 126.008 126.008 124.101 1.907 RESID 22 (C): HA 4.269 4.269 4.703 -0.434 RESID 22 (C): C 172.458 172.458 173.430 -0.972 RESID 22 (C): CA 58.011 58.011 56.671 1.340 RESID 22 (C): CB 28.794 28.794 28.603 0.191 RESID 22 (C): H 8.826 8.826 8.416 0.410 RESID 23 (V): N 123.456 123.456 130.481 -7.025 RESID 23 (V): HA 4.595 4.595 4.362 0.233 RESID 23 (V): C 175.899 175.899 174.793 1.106 RESID 23 (V): CA 61.411 61.411 62.563 -1.152 RESID 23 (V): CB 31.277 31.277 31.543 -0.266 RESID 23 (V): H 8.063 8.063 8.780 -0.717 RESID 24 (V): N 118.126 118.126 121.251 -3.125 RESID 24 (V): HA 5.852 5.852 5.018 0.834 RESID 24 (V): C 175.589 175.589 174.223 1.366 RESID 24 (V): CA 57.962 57.962 59.270 -1.308 RESID 24 (V): CB 35.885 35.885 35.646 0.239 RESID 24 (V): H 9.620 9.620 8.820 0.800 RESID 25 (H): N 118.824 118.824 123.005 -4.181 RESID 25 (H): HA 5.865 5.865 5.258 0.607 RESID 25 (H): C 176.663 176.663 174.942 1.721 RESID 25 (H): CA 54.463 54.463 55.306 -0.843 RESID 25 (H): CB 35.454 35.454 31.843 3.611 RESID 25 (H): H 8.579 8.579 8.225 0.354 RESID 26 (Y): N 118.524 118.524 122.885 -4.361 RESID 26 (Y): HA 6.441 6.441 5.644 0.797 RESID 26 (Y): C 173.864 173.864 174.821 -0.957 RESID 26 (Y): CA 55.934 55.934 55.198 0.736 RESID 26 (Y): CB 44.380 44.380 41.228 3.152 RESID 26 (Y): H 9.937 9.937 9.184 0.753 RESID 27 (T): N 117.098 117.098 114.948 2.150 RESID 27 (T): HA 4.482 4.482 4.395 0.087 RESID 27 (T): C 172.648 172.648 173.270 -0.622 RESID 27 (T): CA 63.163 63.163 61.767 1.396 RESID 27 (T): CB 72.324 72.324 70.243 2.081 RESID 27 (T): H 8.716 8.716 8.672 0.044 RESID 28 (G): N 115.590 115.590 113.914 1.676 RESID 28 (G): C 171.083 171.083 171.290 -0.207 RESID 28 (G): CA 45.419 45.419 43.324 2.095 RESID 28 (G): H 9.316 9.316 9.108 0.208 RESID 29 (M): N 125.723 125.723 124.279 1.444 RESID 29 (M): HA 5.251 5.251 4.545 0.706 RESID 29 (M): C 175.508 175.508 175.493 0.015 RESID 29 (M): CA 54.221 54.221 54.165 0.056 RESID 29 (M): CB 37.913 37.913 36.853 1.060 RESID 29 (M): H 9.192 9.192 8.737 0.455 RESID 30 (L): N 119.150 119.150 123.323 -4.173 RESID 30 (L): HA 4.772 4.772 4.251 0.521 RESID 30 (L): C 179.278 179.278 178.720 0.558 RESID 30 (L): CA 54.169 54.169 55.958 -1.789 RESID 30 (L): CB 41.634 41.634 42.616 -0.982 RESID 30 (L): H 8.433 8.433 8.781 -0.348 RESID 31 (E): N 120.636 120.636 120.967 -0.331 RESID 31 (E): HA 3.816 3.816 4.009 -0.193 RESID 31 (E): C 176.568 176.568 177.417 -0.849 RESID 31 (E): CA 59.788 59.788 59.239 0.549 RESID 31 (E): CB 29.883 29.883 29.697 0.186 RESID 31 (E): H 9.110 9.110 9.021 0.089 RESID 32 (D): N 115.429 115.429 115.222 0.207 RESID 32 (D): HA 4.420 4.420 4.699 -0.279 RESID 32 (D): C 177.209 177.209 176.253 0.956 RESID 32 (D): CA 53.556 53.556 54.421 -0.865 RESID 32 (D): CB 40.030 40.030 41.538 -1.508 RESID 32 (D): H 7.826 7.826 8.305 -0.479 RESID 37 (D): N 118.871 118.871 121.661 -2.790 RESID 37 (D): HA 4.827 4.827 4.656 0.171 RESID 37 (D): C 174.807 174.807 173.765 1.042 RESID 37 (D): CA 54.739 54.739 55.325 -0.586 RESID 37 (D): CB 44.386 44.386 42.683 1.703 RESID 37 (D): H 6.765 6.765 7.601 -0.836 RESID 38 (S): N 118.532 118.532 119.524 -0.992 RESID 38 (S): HA 4.581 4.581 4.747 -0.166 RESID 38 (S): C 174.967 174.967 174.838 0.129 RESID 38 (S): CA 57.033 57.033 56.329 0.704 RESID 38 (S): CB 64.862 64.862 65.191 -0.329 RESID 38 (S): H 8.196 8.196 8.225 -0.029 RESID 39 (S): N 124.920 124.920 121.881 3.039 RESID 39 (S): HA 4.131 4.131 4.457 -0.326 RESID 39 (S): C 177.101 177.101 176.655 0.446 RESID 39 (S): CA 61.690 61.690 60.359 1.331 RESID 39 (S): CB 61.632 61.632 63.437 -1.805 RESID 39 (S): H 7.872 7.872 8.135 -0.263 RESID 40 (R): N 124.309 124.309 120.332 3.977 RESID 40 (R): HA 3.607 3.607 4.237 -0.630 RESID 40 (R): C 179.844 179.844 178.442 1.402 RESID 40 (R): CA 58.859 58.859 58.255 0.604 RESID 40 (R): CB 28.763 28.763 29.310 -0.547 RESID 40 (R): H 7.617 7.617 7.770 -0.153 RESID 41 (D): N 118.394 118.394 120.837 -2.443 RESID 41 (D): HA 4.314 4.314 4.474 -0.160 RESID 41 (D): C 176.750 176.750 177.168 -0.418 RESID 41 (D): CA 56.536 56.536 56.590 -0.054 RESID 41 (D): CB 40.095 40.095 40.879 -0.784 RESID 41 (D): H 7.079 7.079 7.993 -0.914 RESID 42 (R): N 115.037 115.037 117.036 -1.999 RESID 42 (R): HA 4.431 4.431 4.458 -0.027 RESID 42 (R): C 175.430 175.430 175.901 -0.471 RESID 42 (R): CA 56.099 56.099 55.489 0.610 RESID 42 (R): CB 31.577 31.577 30.831 0.747 RESID 42 (R): H 6.859 6.859 7.811 -0.952 RESID 49 (M): N 123.105 123.105 120.502 2.603 RESID 49 (M): HA 4.681 4.681 4.950 -0.269 RESID 49 (M): C 176.492 176.492 175.052 1.440 RESID 49 (M): CA 54.487 54.487 54.599 -0.112 RESID 49 (M): CB 33.755 33.755 35.310 -1.555 RESID 49 (M): H 9.261 9.261 8.633 0.628 RESID 50 (L): N 131.689 131.689 123.817 7.872 RESID 50 (L): HA 4.210 4.210 4.699 -0.489 RESID 50 (L): C 177.825 177.825 178.042 -0.217 RESID 50 (L): CA 57.249 57.249 54.321 2.928 RESID 50 (L): CB 41.752 41.752 41.398 0.354 RESID 50 (L): H 8.633 8.633 7.796 0.837 RESID 54 (E): N 117.417 117.417 119.255 -1.838 RESID 54 (E): HA 4.220 4.220 4.256 -0.036 RESID 54 (E): C 176.221 176.221 176.021 0.200 RESID 54 (E): CA 57.447 57.447 57.808 -0.361 RESID 54 (E): CB 31.200 31.200 30.509 0.691 RESID 54 (E): H 9.389 9.389 8.825 0.564 RESID 55 (V): N 108.426 108.426 112.616 -4.190 RESID 55 (V): HA 4.314 4.314 4.264 0.050 RESID 55 (V): C 175.226 175.226 174.583 0.643 RESID 55 (V): CA 57.461 57.461 59.446 -1.985 RESID 55 (V): CB 35.557 35.557 34.241 1.316 RESID 55 (V): H 6.820 6.820 7.220 -0.400 RESID 56 (I): N 111.618 111.618 113.895 -2.277 RESID 56 (I): HA 3.853 3.853 4.101 -0.248 RESID 56 (I): C 177.344 177.344 176.118 1.226 RESID 56 (I): CA 61.975 61.975 60.420 1.555 RESID 56 (I): CB 38.342 38.342 38.335 0.007 RESID 56 (I): H 7.404 7.404 7.471 -0.067 RESID 57 (R): N 124.436 124.436 123.730 0.706 RESID 57 (R): HA 4.063 4.063 4.009 0.054 RESID 57 (R): C 179.428 179.428 178.527 0.901 RESID 57 (R): CA 59.838 59.838 59.668 0.170 RESID 57 (R): CB 30.630 30.630 30.175 0.455 RESID 57 (R): H 8.631 8.631 8.458 0.173 RESID 58 (G): N 107.151 107.151 105.028 2.123 RESID 58 (G): C 175.210 175.210 175.451 -0.241 RESID 58 (G): CA 47.621 47.621 46.671 0.950 RESID 58 (G): H 9.688 9.688 7.984 1.704 RESID 59 (W): N 119.956 119.956 121.465 -1.509 RESID 59 (W): HA 4.227 4.227 4.517 -0.290 RESID 59 (W): C 177.529 177.529 178.607 -1.078 RESID 59 (W): CA 59.681 59.681 58.682 0.999 RESID 59 (W): CB 29.092 29.092 29.390 -0.298 RESID 59 (W): H 7.534 7.534 7.506 0.028 RESID 60 (E): N 118.374 118.374 118.929 -0.555 RESID 60 (E): HA 3.890 3.890 4.194 -0.303 RESID 60 (E): C 178.377 178.377 179.358 -0.981 RESID 60 (E): CA 61.081 61.081 59.961 1.121 RESID 60 (E): CB 29.417 29.417 29.529 -0.112 RESID 60 (E): H 7.275 7.275 8.028 -0.753 RESID 61 (E): N 113.896 113.896 117.898 -4.002 RESID 61 (E): HA 4.149 4.149 4.336 -0.187 RESID 61 (E): C 179.320 179.320 178.303 1.017 RESID 61 (E): CA 58.633 58.633 57.776 0.857 RESID 61 (E): CB 29.872 29.872 29.856 0.016 RESID 61 (E): H 8.390 8.390 8.221 0.169 RESID 62 (G): N 106.899 106.899 107.920 -1.021 RESID 62 (G): C 174.585 174.585 175.868 -1.283 RESID 62 (G): CA 47.194 47.194 46.073 1.121 RESID 62 (G): H 7.932 7.932 7.672 0.260 RESID 63 (V): N 120.730 120.730 122.445 -1.715 RESID 63 (V): HA 3.927 3.927 3.813 0.114 RESID 63 (V): C 177.334 177.334 177.288 0.046 RESID 63 (V): CA 65.419 65.419 65.365 0.054 RESID 63 (V): CB 31.126 31.126 31.977 -0.851 RESID 63 (V): H 8.688 8.688 8.557 0.131 RESID 64 (A): N 117.132 117.132 120.370 -3.238 RESID 64 (A): HA 4.014 4.014 4.310 -0.296 RESID 64 (A): C 177.759 177.759 178.108 -0.349 RESID 64 (A): CA 54.526 54.526 53.849 0.677 RESID 64 (A): CB 18.715 18.715 18.546 0.169 RESID 64 (A): H 7.160 7.160 8.105 -0.945 RESID 65 (Q): N 112.231 112.231 116.304 -4.073 RESID 65 (Q): HA 4.359 4.359 4.401 -0.042 RESID 65 (Q): C 175.568 175.568 175.792 -0.224 RESID 65 (Q): CA 55.459 55.459 55.945 -0.486 RESID 65 (Q): CB 30.028 30.028 29.527 0.501 RESID 65 (Q): H 7.143 7.143 7.830 -0.687 RESID 66 (M): N 122.412 122.412 118.171 4.241 RESID 66 (M): HA 4.788 4.788 4.781 0.007 RESID 66 (M): C 172.467 172.467 174.578 -2.111 RESID 66 (M): CA 55.118 55.118 54.121 0.997 RESID 66 (M): CB 35.667 35.667 35.521 0.146 RESID 66 (M): H 7.965 7.965 7.515 0.450 RESID 67 (S): N 107.611 107.611 114.073 -6.462 RESID 67 (S): HA 4.833 4.833 4.547 0.286 RESID 67 (S): C 176.275 176.275 174.908 1.367 RESID 67 (S): CA 54.465 54.465 55.900 -1.435 RESID 67 (S): CB 65.982 65.982 65.311 0.671 RESID 67 (S): H 8.182 8.182 7.824 0.358 RESID 68 (V): N 119.266 119.266 122.099 -2.833 RESID 68 (V): HA 3.105 3.105 3.530 -0.425 RESID 68 (V): C 176.390 176.390 176.700 -0.310 RESID 68 (V): CA 67.074 67.074 65.295 1.779 RESID 68 (V): CB 31.503 31.503 29.882 1.621 RESID 68 (V): H 7.650 7.650 8.537 -0.887 RESID 69 (G): N 116.900 116.900 114.482 2.418 RESID 69 (G): C 173.934 173.934 173.763 0.171 RESID 69 (G): CA 44.407 44.407 44.890 -0.483 RESID 69 (G): H 8.855 8.855 8.771 0.084 RESID 70 (Q): N 123.210 123.210 120.676 2.534 RESID 70 (Q): HA 4.035 4.035 4.783 -0.748 RESID 70 (Q): C 173.663 173.663 174.377 -0.714 RESID 70 (Q): CA 55.788 55.788 54.737 1.051 RESID 70 (Q): CB 30.551 30.551 31.496 -0.945 RESID 70 (Q): H 8.607 8.607 8.035 0.572 RESID 71 (R): N 124.586 124.586 125.446 -0.860 RESID 71 (R): HA 5.660 5.660 4.874 0.786 RESID 71 (R): C 175.582 175.582 173.966 1.616 RESID 71 (R): CA 53.936 53.936 54.698 -0.762 RESID 71 (R): CB 33.739 33.739 32.699 1.040 RESID 71 (R): H 8.802 8.802 8.677 0.125 RESID 75 (T): N 121.856 121.856 121.089 0.767 RESID 75 (T): HA 5.052 5.052 4.739 0.313 RESID 75 (T): C 175.079 175.079 173.735 1.344 RESID 75 (T): CA 63.355 63.355 62.822 0.533 RESID 75 (T): CB 68.790 68.790 69.300 -0.510 RESID 75 (T): H 8.884 8.884 8.747 0.137 RESID 76 (I): N 129.859 129.859 128.122 1.737 RESID 76 (I): HA 4.680 4.680 4.706 -0.026 RESID 76 (I): C 173.943 173.943 175.650 -1.707 RESID 76 (I): CA 60.898 60.898 58.459 2.439 RESID 76 (I): CB 41.236 41.236 39.462 1.774 RESID 76 (I): H 9.864 9.864 8.769 1.095 RESID 77 (S): N 123.243 123.243 120.655 2.588 RESID 77 (S): HA 4.732 4.732 5.116 -0.384 RESID 77 (S): C 173.647 173.647 173.962 -0.315 RESID 77 (S): CA 57.726 57.726 55.656 2.070 RESID 77 (S): CB 62.763 62.763 63.498 -0.735 RESID 77 (S): H 8.612 8.612 8.392 0.220 RESID 78 (P): HA 4.488 4.488 4.401 0.087 RESID 78 (P): C 180.133 180.133 177.481 2.652 RESID 78 (P): CA 65.828 65.828 65.113 0.715 RESID 78 (P): CB 30.995 30.995 32.190 -1.195 RESID 79 (D): N 115.934 115.934 115.824 0.110 RESID 79 (D): HA 4.390 4.390 4.581 -0.191 RESID 79 (D): C 176.810 176.810 177.087 -0.277 RESID 79 (D): CA 56.159 56.159 55.880 0.279 RESID 79 (D): CB 39.361 39.361 40.991 -1.630 RESID 79 (D): H 8.799 8.799 8.686 0.113 RESID 80 (Y): N 120.969 120.969 118.356 2.613 RESID 80 (Y): HA 4.377 4.377 4.386 -0.009 RESID 80 (Y): C 173.332 173.332 176.588 -3.256 RESID 80 (Y): CA 57.597 57.597 59.544 -1.946 RESID 80 (Y): CB 38.903 38.903 39.704 -0.801 RESID 80 (Y): H 8.116 8.116 7.661 0.455 RESID 81 (A): N 125.669 125.669 122.686 2.983 RESID 81 (A): HA 4.421 4.421 3.991 0.430 RESID 81 (A): C 175.888 175.888 177.219 -1.331 RESID 81 (A): CA 51.701 51.701 54.498 -2.797 RESID 81 (A): CB 19.334 19.334 19.093 0.240 RESID 81 (A): H 7.801 7.801 8.376 -0.575 RESID 82 (Y): N 122.080 122.080 114.985 7.095 RESID 82 (Y): HA 4.566 4.566 4.620 -0.054 RESID 82 (Y): C 176.653 176.653 176.232 0.421 RESID 82 (Y): CA 58.865 58.865 58.439 0.426 RESID 82 (Y): CB 37.995 37.995 42.032 -4.037 RESID 82 (Y): H 9.321 9.321 7.598 1.723 RESID 83 (G): N 108.394 108.394 106.537 1.857 RESID 83 (G): C 175.214 175.214 172.966 2.248 RESID 83 (G): CA 46.827 46.827 45.102 1.725 RESID 83 (G): H 8.535 8.535 7.896 0.639 RESID 84 (A): HA 3.273 3.273 4.386 -1.113 RESID 84 (A): C 177.536 177.536 177.832 -0.296 RESID 84 (A): CA 53.514 53.514 53.645 -0.131 RESID 84 (A): CB 19.318 19.318 18.836 0.482 RESID 85 (T): N 109.341 109.341 113.593 -4.252 RESID 85 (T): HA 4.038 4.038 4.204 -0.166 RESID 85 (T): C 177.149 177.149 175.087 2.062 RESID 85 (T): CA 64.040 64.040 62.236 1.804 RESID 85 (T): CB 69.466 69.466 69.723 -0.257 RESID 85 (T): H 7.927 7.927 7.933 -0.006 RESID 86 (G): N 106.961 106.961 109.118 -2.157 RESID 86 (G): C 171.567 171.567 173.170 -1.603 RESID 86 (G): CA 45.151 45.151 44.721 0.430 RESID 86 (G): H 7.341 7.341 7.805 -0.464 RESID 87 (H): N 121.870 121.870 120.393 1.477 RESID 87 (H): HA 4.967 4.967 4.664 0.303 RESID 87 (H): C 172.750 172.750 173.654 -0.904 RESID 87 (H): CA 53.029 53.029 52.639 0.390 RESID 87 (H): CB 32.349 32.349 30.677 1.672 RESID 87 (H): H 8.799 8.799 8.054 0.745 RESID 88 (P): HA 4.132 4.132 4.299 -0.167 RESID 88 (P): C 176.585 176.585 177.395 -0.810 RESID 88 (P): CA 65.123 65.123 63.658 1.464 RESID 88 (P): CB 31.851 31.851 31.698 0.153 RESID 89 (G): N 113.445 113.445 113.290 0.155 RESID 89 (G): C 174.030 174.030 174.725 -0.695 RESID 89 (G): CA 45.251 45.251 45.138 0.113 RESID 89 (G): H 8.571 8.571 8.698 -0.127 RESID 90 (I): N 118.128 118.128 121.117 -2.989 RESID 90 (I): HA 4.252 4.252 4.216 0.036 RESID 90 (I): C 174.403 174.403 175.912 -1.509 RESID 90 (I): CA 62.855 62.855 62.538 0.316 RESID 90 (I): CB 41.565 41.565 39.022 2.543 RESID 90 (I): H 8.103 8.103 7.626 0.477 RESID 91 (I): N 119.444 119.444 120.398 -0.954 RESID 91 (I): HA 4.506 4.506 4.334 0.172 RESID 91 (I): C 174.345 174.345 173.834 0.511 RESID 91 (I): CA 56.335 56.335 57.002 -0.667 RESID 91 (I): CB 40.719 40.719 36.720 3.999 RESID 91 (I): H 8.241 8.241 7.535 0.706 RESID 92 (P): HA 4.717 4.717 4.691 0.026 RESID 92 (P): CB 31.011 31.011 31.388 -0.377 RESID 93 (P): HA 3.617 3.617 4.338 -0.721 RESID 93 (P): C 175.714 175.714 176.672 -0.958 RESID 93 (P): CA 63.618 63.618 63.219 0.399 RESID 93 (P): CB 33.171 33.171 32.455 0.716 RESID 94 (H): N 115.851 115.851 115.442 0.409 RESID 94 (H): HA 3.804 3.804 4.234 -0.430 RESID 94 (H): C 173.821 173.821 173.847 -0.026 RESID 94 (H): CA 57.145 57.145 57.127 0.018 RESID 94 (H): CB 27.977 27.977 28.083 -0.106 RESID 94 (H): H 7.934 7.934 8.285 -0.351 RESID 95 (A): N 122.072 122.072 120.956 1.116 RESID 95 (A): HA 4.459 4.459 4.643 -0.184 RESID 95 (A): C 177.246 177.246 175.518 1.728 RESID 95 (A): CA 52.728 52.728 50.862 1.865 RESID 95 (A): CB 20.567 20.567 21.831 -1.264 RESID 95 (A): H 7.706 7.706 7.763 -0.057 RESID 96 (T): N 122.875 122.875 119.022 3.853 RESID 96 (T): HA 4.650 4.650 4.505 0.145 RESID 96 (T): C 173.818 173.818 173.952 -0.134 RESID 96 (T): CA 63.778 63.778 63.578 0.200 RESID 96 (T): CB 69.588 69.588 69.656 -0.069 RESID 96 (T): H 8.448 8.448 8.254 0.194 RESID 97 (L): N 124.809 124.809 124.805 0.004 RESID 97 (L): HA 5.110 5.110 4.687 0.423 RESID 97 (L): C 175.041 175.041 175.323 -0.282 RESID 97 (L): CA 52.832 52.832 54.083 -1.251 RESID 97 (L): CB 46.391 46.391 45.331 1.060 RESID 97 (L): H 8.725 8.725 9.048 -0.323 RESID 98 (V): N 121.081 121.081 119.017 2.064 RESID 98 (V): HA 5.215 5.215 4.570 0.645 RESID 98 (V): C 175.150 175.150 174.429 0.721 RESID 98 (V): CA 60.662 60.662 61.577 -0.915 RESID 98 (V): CB 34.355 34.355 34.037 0.318 RESID 98 (V): H 8.692 8.692 8.634 0.058 RESID 99 (F): N 123.638 123.638 125.971 -2.333 RESID 99 (F): HA 5.754 5.754 5.623 0.131 RESID 99 (F): C 174.328 174.328 174.121 0.207 RESID 99 (F): CA 55.196 55.196 56.449 -1.253 RESID 99 (F): CB 43.396 43.396 43.790 -0.394 RESID 99 (F): H 9.724 9.724 9.297 0.427 RESID 100 (D): N 124.358 124.358 124.613 -0.255 RESID 100 (D): HA 5.164 5.164 5.036 0.128 RESID 100 (D): C 176.946 176.946 175.299 1.647 RESID 100 (D): CA 52.778 52.778 53.119 -0.341 RESID 100 (D): CB 42.320 42.320 43.499 -1.179 RESID 100 (D): H 8.775 8.775 8.563 0.212 RESID 101 (V): N 126.428 126.428 121.541 4.887 RESID 101 (V): HA 5.057 5.057 5.491 -0.434 RESID 101 (V): C 172.620 172.620 174.138 -1.518 RESID 101 (V): CA 61.041 61.041 58.545 2.496 RESID 101 (V): CB 35.481 35.481 34.315 1.166 RESID 101 (V): H 9.513 9.513 7.748 1.765 RESID 102 (E): N 128.393 128.393 120.466 7.927 RESID 102 (E): HA 5.392 5.392 4.932 0.460 RESID 102 (E): C 175.174 175.174 175.164 0.010 RESID 102 (E): CA 53.979 53.979 53.901 0.078 RESID 102 (E): CB 33.852 33.852 32.260 1.592 RESID 102 (E): H 9.285 9.285 8.099 1.186 RESID 103 (L): N 128.290 128.290 126.610 1.680 RESID 103 (L): HA 4.671 4.671 4.255 0.416 RESID 103 (L): C 174.266 174.266 175.961 -1.695 RESID 103 (L): CA 54.356 54.356 55.311 -0.955 RESID 103 (L): CB 41.465 41.465 41.914 -0.449 RESID 103 (L): H 8.613 8.613 8.694 -0.081 N HA C CA CB H RESID -1 (S): 1.778 0.241 0.933 0.073 0.524 0.556 RESID 0 (M): 1.976 0.214 0.413 -0.708 0.700 -0.215 RESID 1 (G): 0.917 ----- 0.159 0.862 ----- 0.357 RESID 2 (V): -1.531 -0.358 -0.742 -0.286 0.627 0.216 RESID 3 (Q): -1.994 0.079 0.422 -0.402 0.933 0.325 RESID 4 (V): 1.045 0.164 0.397 0.861 -0.994 0.226 RESID 5 (E): -0.145 0.098 0.310 -0.118 1.249 0.412 RESID 6 (T): 4.108 -0.308 -0.501 3.240 -0.370 0.516 RESID 7 (I): 1.769 -0.215 -0.457 1.421 0.181 0.283 RESID 8 (S): -0.598 0.041 -0.360 0.686 -0.318 0.294 RESID 9 (P): ----- -0.285 0.969 1.151 0.208 ----- RESID 10 (G): -4.496 ----- 0.075 -0.871 ----- 0.321 RESID 11 (D): -2.501 -0.262 0.936 -0.623 -2.644 0.074 RESID 12 (G): 0.884 ----- -1.153 0.156 ----- 0.600 RESID 13 (R): 1.234 0.032 0.129 1.092 2.724 0.508 RESID 14 (T): 6.766 -0.434 -0.347 0.345 -2.501 2.537 RESID 15 (F): -1.695 0.156 -0.447 -0.528 0.319 -0.534 RESID 19 (G): 0.255 ----- 0.975 -0.046 ----- 0.186 RESID 20 (Q): -1.044 -0.133 -0.125 1.949 1.294 0.169 RESID 21 (T): 3.725 -0.252 -0.344 0.980 -0.623 0.276 RESID 22 (C): 1.907 -0.434 -0.972 1.340 0.191 0.410 RESID 23 (V): -7.025 0.233 1.106 -1.152 -0.266 -0.717 RESID 24 (V): -3.125 0.834 1.366 -1.308 0.239 0.800 RESID 25 (H): -4.181 0.607 1.721 -0.843 3.611 0.354 RESID 26 (Y): -4.361 0.797 -0.957 0.736 3.152 0.753 RESID 27 (T): 2.150 0.087 -0.622 1.396 2.081 0.044 RESID 28 (G): 1.676 ----- -0.207 2.095 ----- 0.208 RESID 29 (M): 1.444 0.706 0.015 0.056 1.060 0.455 RESID 30 (L): -4.173 0.521 0.558 -1.789 -0.982 -0.348 RESID 31 (E): -0.331 -0.193 -0.849 0.549 0.186 0.089 RESID 32 (D): 0.207 -0.279 0.956 -0.865 -1.508 -0.479 RESID 37 (D): -2.790 0.171 1.042 -0.586 1.703 -0.836 RESID 38 (S): -0.992 -0.166 0.129 0.704 -0.329 -0.029 RESID 39 (S): 3.039 -0.326 0.446 1.331 -1.805 -0.263 RESID 40 (R): 3.977 -0.630 1.402 0.604 -0.547 -0.153 RESID 41 (D): -2.443 -0.160 -0.418 -0.054 -0.784 -0.914 RESID 42 (R): -1.999 -0.027 -0.471 0.610 0.747 -0.952 RESID 49 (M): 2.603 -0.269 1.440 -0.112 -1.555 0.628 RESID 50 (L): 7.872 -0.489 -0.217 2.928 0.354 0.837 RESID 54 (E): -1.838 -0.036 0.200 -0.361 0.691 0.564 RESID 55 (V): -4.190 0.050 0.643 -1.985 1.316 -0.400 RESID 56 (I): -2.277 -0.248 1.226 1.555 0.007 -0.067 RESID 57 (R): 0.706 0.054 0.901 0.170 0.455 0.173 RESID 58 (G): 2.123 ----- -0.241 0.950 ----- 1.704 RESID 59 (W): -1.509 -0.290 -1.078 0.999 -0.298 0.028 RESID 60 (E): -0.555 -0.303 -0.981 1.121 -0.112 -0.753 RESID 61 (E): -4.002 -0.187 1.017 0.857 0.016 0.169 RESID 62 (G): -1.021 ----- -1.283 1.121 ----- 0.260 RESID 63 (V): -1.715 0.114 0.046 0.054 -0.851 0.131 RESID 64 (A): -3.238 -0.296 -0.349 0.677 0.169 -0.945 RESID 65 (Q): -4.073 -0.042 -0.224 -0.486 0.501 -0.687 RESID 66 (M): 4.241 0.007 -2.111 0.997 0.146 0.450 RESID 67 (S): -6.462 0.286 1.367 -1.435 0.671 0.358 RESID 68 (V): -2.833 -0.425 -0.310 1.779 1.621 -0.887 RESID 69 (G): 2.418 ----- 0.171 -0.483 ----- 0.084 RESID 70 (Q): 2.534 -0.748 -0.714 1.051 -0.945 0.572 RESID 71 (R): -0.860 0.786 1.616 -0.762 1.040 0.125 RESID 75 (T): 0.767 0.313 1.344 0.533 -0.510 0.137 RESID 76 (I): 1.737 -0.026 -1.707 2.439 1.774 1.095 RESID 77 (S): 2.588 -0.384 -0.315 2.070 -0.735 0.220 RESID 78 (P): ----- 0.087 2.652 0.715 -1.195 ----- RESID 79 (D): 0.110 -0.191 -0.277 0.279 -1.630 0.113 RESID 80 (Y): 2.613 -0.009 -3.256 -1.946 -0.801 0.455 RESID 81 (A): 2.983 0.430 -1.331 -2.797 0.240 -0.575 RESID 82 (Y): 7.095 -0.054 0.421 0.426 -4.037 1.723 RESID 83 (G): 1.857 ----- 2.248 1.725 ----- 0.639 RESID 84 (A): ----- -1.113 -0.296 -0.131 0.482 ----- RESID 85 (T): -4.252 -0.166 2.062 1.804 -0.257 -0.006 RESID 86 (G): -2.157 ----- -1.603 0.430 ----- -0.464 RESID 87 (H): 1.477 0.303 -0.904 0.390 1.672 0.745 RESID 88 (P): ----- -0.167 -0.810 1.464 0.153 ----- RESID 89 (G): 0.155 ----- -0.695 0.113 ----- -0.127 RESID 90 (I): -2.989 0.036 -1.509 0.316 2.543 0.477 RESID 91 (I): -0.954 0.172 0.511 -0.667 3.999 0.706 RESID 92 (P): ----- 0.026 ----- ----- -0.377 ----- RESID 93 (P): ----- -0.721 -0.958 0.399 0.716 ----- RESID 94 (H): 0.409 -0.430 -0.026 0.018 -0.106 -0.351 RESID 95 (A): 1.116 -0.184 1.728 1.865 -1.264 -0.057 RESID 96 (T): 3.853 0.145 -0.134 0.200 -0.069 0.194 RESID 97 (L): 0.004 0.423 -0.282 -1.251 1.060 -0.323 RESID 98 (V): 2.064 0.645 0.721 -0.915 0.318 0.058 RESID 99 (F): -2.333 0.131 0.207 -1.253 -0.394 0.427 RESID 100 (D): -0.255 0.128 1.647 -0.341 -1.179 0.212 RESID 101 (V): 4.887 -0.434 -1.518 2.496 1.166 1.765 RESID 102 (E): 7.927 0.460 0.010 0.078 1.592 1.186 RESID 103 (L): 1.680 0.416 -1.695 -0.955 -0.449 -0.081 DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 80 Average Difference: -0.147 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 98 Average Difference: 0.037 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 86 Average Difference: -0.021 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 86 Average Difference: -0.329 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 76 Average Difference: -0.188 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 80 Average Difference: -0.200 +/- 0.622 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.694 -0.209 RESID -2 (P): C 176.570 176.570 177.583 -1.013 RESID -2 (P): CA 63.243 63.243 64.448 -1.205 RESID -2 (P): CB 32.290 32.290 32.560 -0.270 RESID -1 (S): N 116.659 116.659 110.158 6.501 RESID -1 (S): HA 4.422 4.422 4.617 -0.195 RESID -1 (S): C 174.384 174.384 175.112 -0.728 RESID -1 (S): CA 58.230 58.230 58.403 -0.173 RESID -1 (S): CB 63.838 63.838 63.814 0.024 RESID -1 (S): H 8.542 8.542 7.939 0.603 RESID 0 (M): N 122.115 122.115 118.850 3.265 RESID 0 (M): HA 4.441 4.441 4.730 -0.289 RESID 0 (M): C 176.182 176.182 176.071 0.111 RESID 0 (M): CA 55.346 55.346 56.077 -0.731 RESID 0 (M): CB 33.248 33.248 34.531 -1.283 RESID 0 (M): H 8.356 8.356 7.892 0.464 RESID 1 (G): N 110.724 110.724 106.572 4.152 RESID 1 (G): C 172.468 172.468 172.351 0.117 RESID 1 (G): CA 45.585 45.585 45.056 0.529 RESID 1 (G): H 8.157 8.157 8.051 0.106 RESID 2 (V): N 117.765 117.765 121.520 -3.755 RESID 2 (V): HA 4.889 4.889 5.252 -0.363 RESID 2 (V): C 173.396 173.396 174.160 -0.764 RESID 2 (V): CA 59.731 59.731 59.684 0.047 RESID 2 (V): CB 34.600 34.600 33.326 1.274 RESID 2 (V): H 7.471 7.471 7.386 0.085 RESID 3 (Q): N 126.962 126.962 128.809 -1.847 RESID 3 (Q): HA 4.686 4.686 4.649 0.037 RESID 3 (Q): C 174.658 174.658 174.133 0.525 RESID 3 (Q): CA 54.379 54.379 54.712 -0.334 RESID 3 (Q): CB 31.669 31.669 31.135 0.534 RESID 3 (Q): H 8.514 8.514 8.131 0.383 RESID 4 (V): N 125.396 125.396 123.809 1.587 RESID 4 (V): HA 4.520 4.520 4.369 0.151 RESID 4 (V): C 175.411 175.411 174.799 0.612 RESID 4 (V): CA 61.993 61.993 61.077 0.916 RESID 4 (V): CB 33.355 33.355 33.509 -0.154 RESID 4 (V): H 8.823 8.823 8.628 0.195 RESID 5 (E): N 128.706 128.706 128.931 -0.225 RESID 5 (E): HA 4.782 4.782 4.651 0.131 RESID 5 (E): C 175.830 175.830 175.506 0.324 RESID 5 (E): CA 54.451 54.451 54.435 0.016 RESID 5 (E): CB 32.818 32.818 31.616 1.202 RESID 5 (E): H 9.024 9.024 8.609 0.415 RESID 6 (T): N 124.408 124.408 120.250 4.158 RESID 6 (T): HA 3.898 3.898 4.274 -0.376 RESID 6 (T): C 173.675 173.675 174.040 -0.365 RESID 6 (T): CA 66.715 66.715 63.671 3.044 RESID 6 (T): CB 68.934 68.934 69.208 -0.274 RESID 6 (T): H 9.173 9.173 8.682 0.491 RESID 7 (I): N 129.476 129.476 126.535 2.941 RESID 7 (I): HA 4.071 4.071 4.288 -0.217 RESID 7 (I): C 175.768 175.768 176.453 -0.685 RESID 7 (I): CA 63.285 63.285 61.900 1.385 RESID 7 (I): CB 39.659 39.659 39.411 0.248 RESID 7 (I): H 9.329 9.329 9.010 0.319 RESID 8 (S): N 114.774 114.774 115.769 -0.995 RESID 8 (S): HA 4.987 4.987 4.958 0.029 RESID 8 (S): C 171.895 171.895 172.138 -0.243 RESID 8 (S): CA 55.577 55.577 55.022 0.555 RESID 8 (S): CB 64.384 64.384 64.796 -0.412 RESID 8 (S): H 8.300 8.300 8.074 0.226 RESID 9 (P): HA 4.331 4.331 4.612 -0.281 RESID 9 (P): C 177.628 177.628 176.611 1.017 RESID 9 (P): CA 63.646 63.646 62.518 1.128 RESID 9 (P): CB 32.910 32.910 32.345 0.565 RESID 10 (G): N 107.910 107.910 112.455 -4.545 RESID 10 (G): C 174.203 174.203 174.142 0.061 RESID 10 (G): CA 44.176 44.176 45.055 -0.879 RESID 10 (G): H 8.464 8.464 8.142 0.322 RESID 11 (D): N 118.911 118.911 121.437 -2.526 RESID 11 (D): HA 4.289 4.289 4.546 -0.257 RESID 11 (D): C 178.317 178.317 177.402 0.915 RESID 11 (D): CA 54.629 54.629 55.245 -0.616 RESID 11 (D): CB 39.382 39.382 41.986 -2.604 RESID 11 (D): H 8.049 8.049 7.972 0.077 RESID 12 (G): N 108.262 108.262 107.376 0.886 RESID 12 (G): C 173.279 173.279 174.427 -1.148 RESID 12 (G): CA 46.049 46.049 45.911 0.138 RESID 12 (G): H 8.719 8.719 8.122 0.597 RESID 13 (R): N 117.671 117.671 116.860 0.811 RESID 13 (R): HA 4.709 4.709 4.654 0.055 RESID 13 (R): C 175.038 175.038 174.881 0.157 RESID 13 (R): CA 56.794 56.794 55.758 1.036 RESID 13 (R): CB 34.416 34.416 31.598 2.818 RESID 13 (R): H 8.539 8.539 8.024 0.515 RESID 14 (T): N 125.323 125.323 118.444 6.879 RESID 14 (T): HA 4.205 4.205 4.627 -0.422 RESID 14 (T): C 172.353 172.353 172.765 -0.412 RESID 14 (T): CA 62.060 62.060 61.853 0.207 RESID 14 (T): CB 66.395 66.395 68.948 -2.553 RESID 14 (T): H 10.197 10.197 7.612 2.585 RESID 15 (F): N 124.865 124.865 126.621 -1.756 RESID 15 (F): HA 5.232 5.232 5.116 0.116 RESID 15 (F): C 174.388 174.388 174.780 -0.392 RESID 15 (F): CA 54.495 54.495 55.033 -0.538 RESID 15 (F): CB 39.883 39.883 39.510 0.373 RESID 15 (F): H 8.086 8.086 8.639 -0.553 RESID 19 (G): N 112.901 112.901 112.924 -0.023 RESID 19 (G): C 174.204 174.204 173.418 0.786 RESID 19 (G): CA 44.943 44.943 45.405 -0.462 RESID 19 (G): H 8.682 8.682 8.492 0.190 RESID 20 (Q): N 118.698 118.698 119.941 -1.243 RESID 20 (Q): HA 4.497 4.497 4.699 -0.202 RESID 20 (Q): C 174.974 174.974 174.441 0.533 RESID 20 (Q): CA 56.335 56.335 53.663 2.672 RESID 20 (Q): CB 30.891 30.891 29.786 1.105 RESID 20 (Q): H 8.103 8.103 7.996 0.107 RESID 21 (T): N 119.715 119.715 116.404 3.311 RESID 21 (T): HA 4.457 4.457 4.858 -0.401 RESID 21 (T): C 173.797 173.797 174.381 -0.584 RESID 21 (T): CA 63.067 63.067 62.395 0.672 RESID 21 (T): CB 68.825 68.825 69.553 -0.728 RESID 21 (T): H 8.729 8.729 8.485 0.244 RESID 22 (C): N 126.008 126.008 125.070 0.938 RESID 22 (C): HA 4.269 4.269 4.709 -0.440 RESID 22 (C): C 172.458 172.458 173.784 -1.326 RESID 22 (C): CA 58.011 58.011 58.172 -0.161 RESID 22 (C): CB 28.794 28.794 29.665 -0.871 RESID 22 (C): H 8.826 8.826 8.530 0.296 RESID 23 (V): N 123.456 123.456 127.677 -4.221 RESID 23 (V): HA 4.595 4.595 4.244 0.351 RESID 23 (V): C 175.899 175.899 174.842 1.057 RESID 23 (V): CA 61.411 61.411 62.687 -1.276 RESID 23 (V): CB 31.277 31.277 31.383 -0.105 RESID 23 (V): H 8.063 8.063 8.839 -0.776 RESID 24 (V): N 118.126 118.126 120.681 -2.555 RESID 24 (V): HA 5.852 5.852 5.001 0.851 RESID 24 (V): C 175.589 175.589 174.372 1.217 RESID 24 (V): CA 57.962 57.962 59.621 -1.659 RESID 24 (V): CB 35.885 35.885 36.275 -0.390 RESID 24 (V): H 9.620 9.620 8.742 0.878 RESID 25 (H): N 118.824 118.824 122.974 -4.150 RESID 25 (H): HA 5.865 5.865 5.129 0.736 RESID 25 (H): C 176.663 176.663 174.132 2.531 RESID 25 (H): CA 54.463 54.463 55.624 -1.161 RESID 25 (H): CB 35.454 35.454 31.871 3.583 RESID 25 (H): H 8.579 8.579 8.307 0.272 RESID 26 (Y): N 118.524 118.524 122.465 -3.941 RESID 26 (Y): HA 6.441 6.441 5.649 0.792 RESID 26 (Y): C 173.864 173.864 174.739 -0.875 RESID 26 (Y): CA 55.934 55.934 55.145 0.789 RESID 26 (Y): CB 44.380 44.380 40.678 3.702 RESID 26 (Y): H 9.937 9.937 8.484 1.453 RESID 27 (T): N 117.098 117.098 114.612 2.486 RESID 27 (T): HA 4.482 4.482 4.448 0.034 RESID 27 (T): C 172.648 172.648 173.285 -0.637 RESID 27 (T): CA 63.163 63.163 62.020 1.143 RESID 27 (T): CB 72.324 72.324 70.253 2.071 RESID 27 (T): H 8.716 8.716 8.731 -0.015 RESID 28 (G): N 115.590 115.590 113.990 1.600 RESID 28 (G): C 171.083 171.083 171.580 -0.497 RESID 28 (G): CA 45.419 45.419 43.320 2.099 RESID 28 (G): H 9.316 9.316 8.536 0.780 RESID 29 (M): N 125.723 125.723 124.273 1.450 RESID 29 (M): HA 5.251 5.251 4.573 0.678 RESID 29 (M): C 175.508 175.508 175.531 -0.023 RESID 29 (M): CA 54.221 54.221 54.252 -0.031 RESID 29 (M): CB 37.913 37.913 36.850 1.063 RESID 29 (M): H 9.192 9.192 8.762 0.430 RESID 30 (L): N 119.150 119.150 123.547 -4.397 RESID 30 (L): HA 4.772 4.772 4.222 0.550 RESID 30 (L): C 179.278 179.278 178.769 0.509 RESID 30 (L): CA 54.169 54.169 55.971 -1.802 RESID 30 (L): CB 41.634 41.634 42.628 -0.994 RESID 30 (L): H 8.433 8.433 8.795 -0.362 RESID 31 (E): N 120.636 120.636 120.957 -0.321 RESID 31 (E): HA 3.816 3.816 4.007 -0.191 RESID 31 (E): C 176.568 176.568 177.433 -0.865 RESID 31 (E): CA 59.788 59.788 59.233 0.555 RESID 31 (E): CB 29.883 29.883 29.700 0.183 RESID 31 (E): H 9.110 9.110 8.993 0.117 RESID 32 (D): N 115.429 115.429 115.230 0.199 RESID 32 (D): HA 4.420 4.420 4.696 -0.276 RESID 32 (D): C 177.209 177.209 176.267 0.942 RESID 32 (D): CA 53.556 53.556 54.423 -0.867 RESID 32 (D): CB 40.030 40.030 41.527 -1.497 RESID 32 (D): H 7.826 7.826 8.310 -0.484 RESID 37 (D): N 118.871 118.871 121.947 -3.076 RESID 37 (D): HA 4.827 4.827 4.655 0.172 RESID 37 (D): C 174.807 174.807 173.907 0.900 RESID 37 (D): CA 54.739 54.739 55.263 -0.524 RESID 37 (D): CB 44.386 44.386 43.508 0.878 RESID 37 (D): H 6.765 6.765 7.712 -0.947 RESID 38 (S): N 118.532 118.532 118.527 0.005 RESID 38 (S): HA 4.581 4.581 4.610 -0.029 RESID 38 (S): C 174.967 174.967 174.262 0.705 RESID 38 (S): CA 57.033 57.033 56.589 0.444 RESID 38 (S): CB 64.862 64.862 65.389 -0.527 RESID 38 (S): H 8.196 8.196 8.389 -0.193 RESID 39 (S): N 124.920 124.920 120.144 4.776 RESID 39 (S): HA 4.131 4.131 4.326 -0.195 RESID 39 (S): C 177.101 177.101 176.557 0.544 RESID 39 (S): CA 61.690 61.690 60.497 1.193 RESID 39 (S): CB 61.632 61.632 63.184 -1.552 RESID 39 (S): H 7.872 7.872 7.983 -0.111 RESID 40 (R): N 124.309 124.309 119.602 4.707 RESID 40 (R): HA 3.607 3.607 4.321 -0.714 RESID 40 (R): C 179.844 179.844 178.469 1.375 RESID 40 (R): CA 58.859 58.859 58.345 0.514 RESID 40 (R): CB 28.763 28.763 29.307 -0.544 RESID 40 (R): H 7.617 7.617 7.677 -0.060 RESID 41 (D): N 118.394 118.394 120.769 -2.375 RESID 41 (D): HA 4.314 4.314 4.435 -0.121 RESID 41 (D): C 176.750 176.750 177.008 -0.258 RESID 41 (D): CA 56.536 56.536 56.598 -0.062 RESID 41 (D): CB 40.095 40.095 40.780 -0.685 RESID 41 (D): H 7.079 7.079 8.010 -0.931 RESID 42 (R): N 115.037 115.037 116.468 -1.431 RESID 42 (R): HA 4.431 4.431 4.373 0.058 RESID 42 (R): C 175.430 175.430 175.596 -0.166 RESID 42 (R): CA 56.099 56.099 55.698 0.401 RESID 42 (R): CB 31.577 31.577 30.723 0.854 RESID 42 (R): H 6.859 6.859 7.641 -0.782 RESID 49 (M): N 123.105 123.105 120.387 2.718 RESID 49 (M): HA 4.681 4.681 4.986 -0.305 RESID 49 (M): C 176.492 176.492 175.032 1.460 RESID 49 (M): CA 54.487 54.487 54.573 -0.086 RESID 49 (M): CB 33.755 33.755 35.420 -1.665 RESID 49 (M): H 9.261 9.261 8.648 0.613 RESID 50 (L): N 131.689 131.689 123.483 8.206 RESID 50 (L): HA 4.210 4.210 4.732 -0.522 RESID 50 (L): C 177.825 177.825 178.061 -0.236 RESID 50 (L): CA 57.249 57.249 54.245 3.004 RESID 50 (L): CB 41.752 41.752 41.525 0.227 RESID 50 (L): H 8.633 8.633 7.759 0.874 RESID 54 (E): N 117.417 117.417 119.791 -2.374 RESID 54 (E): HA 4.220 4.220 4.288 -0.068 RESID 54 (E): C 176.221 176.221 175.914 0.307 RESID 54 (E): CA 57.447 57.447 57.716 -0.269 RESID 54 (E): CB 31.200 31.200 30.432 0.768 RESID 54 (E): H 9.389 9.389 8.811 0.578 RESID 55 (V): N 108.426 108.426 113.668 -5.242 RESID 55 (V): HA 4.314 4.314 4.253 0.061 RESID 55 (V): C 175.226 175.226 174.785 0.441 RESID 55 (V): CA 57.461 57.461 59.657 -2.196 RESID 55 (V): CB 35.557 35.557 34.122 1.435 RESID 55 (V): H 6.820 6.820 7.325 -0.505 RESID 56 (I): N 111.618 111.618 113.946 -2.328 RESID 56 (I): HA 3.853 3.853 4.054 -0.201 RESID 56 (I): C 177.344 177.344 176.341 1.003 RESID 56 (I): CA 61.975 61.975 60.571 1.404 RESID 56 (I): CB 38.342 38.342 38.251 0.091 RESID 56 (I): H 7.404 7.404 7.491 -0.087 RESID 57 (R): N 124.436 124.436 123.412 1.024 RESID 57 (R): HA 4.063 4.063 4.041 0.022 RESID 57 (R): C 179.428 179.428 178.577 0.851 RESID 57 (R): CA 59.838 59.838 59.593 0.245 RESID 57 (R): CB 30.630 30.630 30.251 0.379 RESID 57 (R): H 8.631 8.631 8.365 0.266 RESID 58 (G): N 107.151 107.151 105.108 2.043 RESID 58 (G): C 175.210 175.210 175.434 -0.224 RESID 58 (G): CA 47.621 47.621 46.705 0.916 RESID 58 (G): H 9.688 9.688 7.985 1.703 RESID 59 (W): N 119.956 119.956 121.396 -1.440 RESID 59 (W): HA 4.227 4.227 4.532 -0.305 RESID 59 (W): C 177.529 177.529 178.617 -1.088 RESID 59 (W): CA 59.681 59.681 58.518 1.163 RESID 59 (W): CB 29.092 29.092 29.372 -0.280 RESID 59 (W): H 7.534 7.534 7.436 0.098 RESID 60 (E): N 118.374 118.374 118.917 -0.543 RESID 60 (E): HA 3.890 3.890 4.192 -0.302 RESID 60 (E): C 178.377 178.377 179.333 -0.956 RESID 60 (E): CA 61.081 61.081 59.970 1.111 RESID 60 (E): CB 29.417 29.417 29.512 -0.095 RESID 60 (E): H 7.275 7.275 8.012 -0.737 RESID 61 (E): N 113.896 113.896 117.806 -3.910 RESID 61 (E): HA 4.149 4.149 4.338 -0.189 RESID 61 (E): C 179.320 179.320 178.301 1.019 RESID 61 (E): CA 58.633 58.633 57.746 0.887 RESID 61 (E): CB 29.872 29.872 29.879 -0.007 RESID 61 (E): H 8.390 8.390 8.208 0.182 RESID 62 (G): N 106.899 106.899 108.220 -1.321 RESID 62 (G): C 174.585 174.585 176.084 -1.499 RESID 62 (G): CA 47.194 47.194 46.294 0.901 RESID 62 (G): H 7.932 7.932 7.722 0.210 RESID 63 (V): N 120.730 120.730 122.539 -1.809 RESID 63 (V): HA 3.927 3.927 3.868 0.059 RESID 63 (V): C 177.334 177.334 177.301 0.033 RESID 63 (V): CA 65.419 65.419 65.367 0.052 RESID 63 (V): CB 31.126 31.126 31.610 -0.484 RESID 63 (V): H 8.688 8.688 8.654 0.034 RESID 64 (A): N 117.132 117.132 120.285 -3.153 RESID 64 (A): HA 4.014 4.014 4.305 -0.291 RESID 64 (A): C 177.759 177.759 178.113 -0.354 RESID 64 (A): CA 54.526 54.526 53.712 0.814 RESID 64 (A): CB 18.715 18.715 18.620 0.095 RESID 64 (A): H 7.160 7.160 8.167 -1.007 RESID 65 (Q): N 112.231 112.231 116.343 -4.112 RESID 65 (Q): HA 4.359 4.359 4.399 -0.040 RESID 65 (Q): C 175.568 175.568 175.745 -0.177 RESID 65 (Q): CA 55.459 55.459 55.906 -0.446 RESID 65 (Q): CB 30.028 30.028 29.499 0.529 RESID 65 (Q): H 7.143 7.143 7.828 -0.685 RESID 66 (M): N 122.412 122.412 118.068 4.344 RESID 66 (M): HA 4.788 4.788 4.803 -0.015 RESID 66 (M): C 172.467 172.467 174.584 -2.117 RESID 66 (M): CA 55.118 55.118 54.068 1.050 RESID 66 (M): CB 35.667 35.667 35.688 -0.021 RESID 66 (M): H 7.965 7.965 7.520 0.445 RESID 67 (S): N 107.611 107.611 114.066 -6.455 RESID 67 (S): HA 4.833 4.833 4.543 0.290 RESID 67 (S): C 176.275 176.275 174.902 1.373 RESID 67 (S): CA 54.465 54.465 56.044 -1.579 RESID 67 (S): CB 65.982 65.982 65.395 0.587 RESID 67 (S): H 8.182 8.182 7.821 0.361 RESID 68 (V): N 119.266 119.266 122.113 -2.847 RESID 68 (V): HA 3.105 3.105 3.522 -0.417 RESID 68 (V): C 176.390 176.390 176.703 -0.313 RESID 68 (V): CA 67.074 67.074 65.311 1.763 RESID 68 (V): CB 31.503 31.503 29.883 1.620 RESID 68 (V): H 7.650 7.650 8.540 -0.890 RESID 69 (G): N 116.900 116.900 114.521 2.379 RESID 69 (G): C 173.934 173.934 173.737 0.197 RESID 69 (G): CA 44.407 44.407 44.884 -0.477 RESID 69 (G): H 8.855 8.855 8.805 0.050 RESID 70 (Q): N 123.210 123.210 120.623 2.587 RESID 70 (Q): HA 4.035 4.035 4.780 -0.745 RESID 70 (Q): C 173.663 173.663 174.369 -0.706 RESID 70 (Q): CA 55.788 55.788 54.728 1.060 RESID 70 (Q): CB 30.551 30.551 31.533 -0.982 RESID 70 (Q): H 8.607 8.607 8.018 0.589 RESID 71 (R): N 124.586 124.586 125.358 -0.772 RESID 71 (R): HA 5.660 5.660 5.026 0.634 RESID 71 (R): C 175.582 175.582 173.969 1.613 RESID 71 (R): CA 53.936 53.936 54.685 -0.749 RESID 71 (R): CB 33.739 33.739 32.761 0.978 RESID 71 (R): H 8.802 8.802 8.662 0.140 RESID 75 (T): N 121.856 121.856 120.698 1.158 RESID 75 (T): HA 5.052 5.052 4.778 0.274 RESID 75 (T): C 175.079 175.079 173.444 1.635 RESID 75 (T): CA 63.355 63.355 62.381 0.974 RESID 75 (T): CB 68.790 68.790 69.531 -0.741 RESID 75 (T): H 8.884 8.884 8.549 0.335 RESID 76 (I): N 129.859 129.859 128.538 1.321 RESID 76 (I): HA 4.680 4.680 4.621 0.059 RESID 76 (I): C 173.943 173.943 175.421 -1.478 RESID 76 (I): CA 60.898 60.898 58.581 2.317 RESID 76 (I): CB 41.236 41.236 38.570 2.666 RESID 76 (I): H 9.864 9.864 8.748 1.116 RESID 77 (S): N 123.243 123.243 121.846 1.397 RESID 77 (S): HA 4.732 4.732 5.107 -0.375 RESID 77 (S): C 173.647 173.647 174.305 -0.658 RESID 77 (S): CA 57.726 57.726 55.531 2.195 RESID 77 (S): CB 62.763 62.763 63.355 -0.592 RESID 77 (S): H 8.612 8.612 8.339 0.273 RESID 78 (P): HA 4.488 4.488 4.394 0.094 RESID 78 (P): C 180.133 180.133 177.188 2.945 RESID 78 (P): CA 65.828 65.828 65.134 0.694 RESID 78 (P): CB 30.995 30.995 32.066 -1.071 RESID 79 (D): N 115.934 115.934 115.700 0.234 RESID 79 (D): HA 4.390 4.390 4.574 -0.184 RESID 79 (D): C 176.810 176.810 176.979 -0.169 RESID 79 (D): CA 56.159 56.159 55.740 0.419 RESID 79 (D): CB 39.361 39.361 40.984 -1.623 RESID 79 (D): H 8.799 8.799 8.675 0.124 RESID 80 (Y): N 120.969 120.969 118.621 2.348 RESID 80 (Y): HA 4.377 4.377 4.345 0.032 RESID 80 (Y): C 173.332 173.332 176.014 -2.682 RESID 80 (Y): CA 57.597 57.597 59.766 -2.169 RESID 80 (Y): CB 38.903 38.903 39.844 -0.941 RESID 80 (Y): H 8.116 8.116 7.649 0.467 RESID 81 (A): N 125.669 125.669 121.728 3.941 RESID 81 (A): HA 4.421 4.421 3.963 0.458 RESID 81 (A): C 175.888 175.888 177.429 -1.541 RESID 81 (A): CA 51.701 51.701 54.476 -2.775 RESID 81 (A): CB 19.334 19.334 19.142 0.192 RESID 81 (A): H 7.801 7.801 8.308 -0.507 RESID 82 (Y): N 122.080 122.080 115.006 7.074 RESID 82 (Y): HA 4.566 4.566 4.596 -0.030 RESID 82 (Y): C 176.653 176.653 176.551 0.102 RESID 82 (Y): CA 58.865 58.865 58.476 0.389 RESID 82 (Y): CB 37.995 37.995 41.653 -3.658 RESID 82 (Y): H 9.321 9.321 7.621 1.700 RESID 83 (G): N 108.394 108.394 106.515 1.879 RESID 83 (G): C 175.214 175.214 172.801 2.413 RESID 83 (G): CA 46.827 46.827 45.325 1.502 RESID 83 (G): H 8.535 8.535 7.884 0.651 RESID 84 (A): HA 3.273 3.273 4.386 -1.113 RESID 84 (A): C 177.536 177.536 177.831 -0.295 RESID 84 (A): CA 53.514 53.514 53.639 -0.125 RESID 84 (A): CB 19.318 19.318 18.848 0.470 RESID 85 (T): N 109.341 109.341 113.330 -3.989 RESID 85 (T): HA 4.038 4.038 4.240 -0.202 RESID 85 (T): C 177.149 177.149 175.422 1.727 RESID 85 (T): CA 64.040 64.040 62.526 1.514 RESID 85 (T): CB 69.466 69.466 69.604 -0.138 RESID 85 (T): H 7.927 7.927 7.985 -0.058 RESID 86 (G): N 106.961 106.961 109.176 -2.215 RESID 86 (G): C 171.567 171.567 172.996 -1.429 RESID 86 (G): CA 45.151 45.151 44.576 0.575 RESID 86 (G): H 7.341 7.341 7.705 -0.364 RESID 87 (H): N 121.870 121.870 120.252 1.618 RESID 87 (H): HA 4.967 4.967 4.662 0.305 RESID 87 (H): C 172.750 172.750 173.679 -0.929 RESID 87 (H): CA 53.029 53.029 52.656 0.373 RESID 87 (H): CB 32.349 32.349 30.628 1.721 RESID 87 (H): H 8.799 8.799 8.019 0.780 RESID 88 (P): HA 4.132 4.132 4.308 -0.176 RESID 88 (P): C 176.585 176.585 177.465 -0.880 RESID 88 (P): CA 65.123 65.123 63.672 1.451 RESID 88 (P): CB 31.851 31.851 31.754 0.097 RESID 89 (G): N 113.445 113.445 113.091 0.354 RESID 89 (G): C 174.030 174.030 174.685 -0.655 RESID 89 (G): CA 45.251 45.251 45.155 0.096 RESID 89 (G): H 8.571 8.571 8.716 -0.145 RESID 90 (I): N 118.128 118.128 120.961 -2.833 RESID 90 (I): HA 4.252 4.252 4.221 0.031 RESID 90 (I): C 174.403 174.403 175.905 -1.502 RESID 90 (I): CA 62.855 62.855 62.519 0.336 RESID 90 (I): CB 41.565 41.565 39.098 2.467 RESID 90 (I): H 8.103 8.103 7.565 0.538 RESID 91 (I): N 119.444 119.444 120.137 -0.693 RESID 91 (I): HA 4.506 4.506 4.291 0.215 RESID 91 (I): C 174.345 174.345 173.930 0.415 RESID 91 (I): CA 56.335 56.335 57.036 -0.701 RESID 91 (I): CB 40.719 40.719 36.563 4.156 RESID 91 (I): H 8.241 8.241 7.574 0.667 RESID 92 (P): HA 4.717 4.717 4.655 0.062 RESID 92 (P): CB 31.011 31.011 31.287 -0.276 RESID 93 (P): HA 3.617 3.617 4.306 -0.689 RESID 93 (P): C 175.714 175.714 176.988 -1.274 RESID 93 (P): CA 63.618 63.618 63.084 0.534 RESID 93 (P): CB 33.171 33.171 32.390 0.781 RESID 94 (H): N 115.851 115.851 116.536 -0.685 RESID 94 (H): HA 3.804 3.804 4.155 -0.351 RESID 94 (H): C 173.821 173.821 173.768 0.053 RESID 94 (H): CA 57.145 57.145 57.560 -0.415 RESID 94 (H): CB 27.977 27.977 27.748 0.229 RESID 94 (H): H 7.934 7.934 8.519 -0.585 RESID 95 (A): N 122.072 122.072 121.060 1.012 RESID 95 (A): HA 4.459 4.459 4.644 -0.185 RESID 95 (A): C 177.246 177.246 175.611 1.635 RESID 95 (A): CA 52.728 52.728 50.866 1.862 RESID 95 (A): CB 20.567 20.567 21.592 -1.025 RESID 95 (A): H 7.706 7.706 7.706 0.000 RESID 96 (T): N 122.875 122.875 119.281 3.594 RESID 96 (T): HA 4.650 4.650 4.416 0.234 RESID 96 (T): C 173.818 173.818 174.005 -0.187 RESID 96 (T): CA 63.778 63.778 63.689 0.089 RESID 96 (T): CB 69.588 69.588 69.649 -0.061 RESID 96 (T): H 8.448 8.448 8.313 0.135 RESID 97 (L): N 124.809 124.809 124.988 -0.179 RESID 97 (L): HA 5.110 5.110 4.697 0.413 RESID 97 (L): C 175.041 175.041 175.391 -0.350 RESID 97 (L): CA 52.832 52.832 54.099 -1.267 RESID 97 (L): CB 46.391 46.391 45.188 1.203 RESID 97 (L): H 8.725 8.725 9.144 -0.419 RESID 98 (V): N 121.081 121.081 119.012 2.069 RESID 98 (V): HA 5.215 5.215 4.598 0.617 RESID 98 (V): C 175.150 175.150 174.466 0.684 RESID 98 (V): CA 60.662 60.662 61.564 -0.902 RESID 98 (V): CB 34.355 34.355 34.172 0.183 RESID 98 (V): H 8.692 8.692 8.527 0.165 RESID 99 (F): N 123.638 123.638 125.887 -2.249 RESID 99 (F): HA 5.754 5.754 5.656 0.098 RESID 99 (F): C 174.328 174.328 174.147 0.181 RESID 99 (F): CA 55.196 55.196 56.400 -1.204 RESID 99 (F): CB 43.396 43.396 43.906 -0.510 RESID 99 (F): H 9.724 9.724 9.362 0.362 RESID 100 (D): N 124.358 124.358 124.266 0.092 RESID 100 (D): HA 5.164 5.164 5.084 0.080 RESID 100 (D): C 176.946 176.946 175.518 1.428 RESID 100 (D): CA 52.778 52.778 53.241 -0.463 RESID 100 (D): CB 42.320 42.320 43.235 -0.915 RESID 100 (D): H 8.775 8.775 8.604 0.171 RESID 101 (V): N 126.428 126.428 120.333 6.095 RESID 101 (V): HA 5.057 5.057 5.416 -0.359 RESID 101 (V): C 172.620 172.620 174.018 -1.398 RESID 101 (V): CA 61.041 61.041 59.276 1.764 RESID 101 (V): CB 35.481 35.481 34.900 0.581 RESID 101 (V): H 9.513 9.513 7.718 1.795 RESID 102 (E): N 128.393 128.393 120.917 7.476 RESID 102 (E): HA 5.392 5.392 4.959 0.433 RESID 102 (E): C 175.174 175.174 175.295 -0.121 RESID 102 (E): CA 53.979 53.979 53.818 0.161 RESID 102 (E): CB 33.852 33.852 32.492 1.360 RESID 102 (E): H 9.285 9.285 8.141 1.144 RESID 103 (L): N 128.290 128.290 126.658 1.632 RESID 103 (L): HA 4.671 4.671 4.256 0.415 RESID 103 (L): C 174.266 174.266 175.928 -1.662 RESID 103 (L): CA 54.356 54.356 55.291 -0.935 RESID 103 (L): CB 41.465 41.465 41.879 -0.414 RESID 103 (L): H 8.613 8.613 8.688 -0.075 N HA C CA CB H RESID -1 (S): 6.501 -0.195 -0.728 -0.173 0.024 0.603 RESID 0 (M): 3.265 -0.289 0.111 -0.731 -1.283 0.464 RESID 1 (G): 4.152 ----- 0.117 0.529 ----- 0.106 RESID 2 (V): -3.755 -0.363 -0.764 0.047 1.274 0.085 RESID 3 (Q): -1.847 0.037 0.525 -0.334 0.534 0.383 RESID 4 (V): 1.587 0.151 0.612 0.916 -0.154 0.195 RESID 5 (E): -0.225 0.131 0.324 0.016 1.202 0.415 RESID 6 (T): 4.158 -0.376 -0.365 3.044 -0.274 0.491 RESID 7 (I): 2.941 -0.217 -0.685 1.385 0.248 0.319 RESID 8 (S): -0.995 0.029 -0.243 0.555 -0.412 0.226 RESID 9 (P): ----- -0.281 1.017 1.128 0.565 ----- RESID 10 (G): -4.545 ----- 0.061 -0.879 ----- 0.322 RESID 11 (D): -2.526 -0.257 0.915 -0.616 -2.604 0.077 RESID 12 (G): 0.886 ----- -1.148 0.138 ----- 0.597 RESID 13 (R): 0.811 0.055 0.157 1.036 2.818 0.515 RESID 14 (T): 6.879 -0.422 -0.412 0.207 -2.553 2.585 RESID 15 (F): -1.756 0.116 -0.392 -0.538 0.373 -0.553 RESID 19 (G): -0.023 ----- 0.786 -0.462 ----- 0.190 RESID 20 (Q): -1.243 -0.202 0.533 2.672 1.105 0.107 RESID 21 (T): 3.311 -0.401 -0.584 0.672 -0.728 0.244 RESID 22 (C): 0.938 -0.440 -1.326 -0.161 -0.871 0.296 RESID 23 (V): -4.221 0.351 1.057 -1.276 -0.105 -0.776 RESID 24 (V): -2.555 0.851 1.217 -1.659 -0.390 0.878 RESID 25 (H): -4.150 0.736 2.531 -1.161 3.583 0.272 RESID 26 (Y): -3.941 0.792 -0.875 0.789 3.702 1.453 RESID 27 (T): 2.486 0.034 -0.637 1.143 2.071 -0.015 RESID 28 (G): 1.600 ----- -0.497 2.099 ----- 0.780 RESID 29 (M): 1.450 0.678 -0.023 -0.031 1.063 0.430 RESID 30 (L): -4.397 0.550 0.509 -1.802 -0.994 -0.362 RESID 31 (E): -0.321 -0.191 -0.865 0.555 0.183 0.117 RESID 32 (D): 0.199 -0.276 0.942 -0.867 -1.497 -0.484 RESID 37 (D): -3.076 0.172 0.900 -0.524 0.878 -0.947 RESID 38 (S): 0.005 -0.029 0.705 0.444 -0.527 -0.193 RESID 39 (S): 4.776 -0.195 0.544 1.193 -1.552 -0.111 RESID 40 (R): 4.707 -0.714 1.375 0.514 -0.544 -0.060 RESID 41 (D): -2.375 -0.121 -0.258 -0.062 -0.685 -0.931 RESID 42 (R): -1.431 0.058 -0.166 0.401 0.854 -0.782 RESID 49 (M): 2.718 -0.305 1.460 -0.086 -1.665 0.613 RESID 50 (L): 8.206 -0.522 -0.236 3.004 0.227 0.874 RESID 54 (E): -2.374 -0.068 0.307 -0.269 0.768 0.578 RESID 55 (V): -5.242 0.061 0.441 -2.196 1.435 -0.505 RESID 56 (I): -2.328 -0.201 1.003 1.404 0.091 -0.087 RESID 57 (R): 1.024 0.022 0.851 0.245 0.379 0.266 RESID 58 (G): 2.043 ----- -0.224 0.916 ----- 1.703 RESID 59 (W): -1.440 -0.305 -1.088 1.163 -0.280 0.098 RESID 60 (E): -0.543 -0.302 -0.956 1.111 -0.095 -0.737 RESID 61 (E): -3.910 -0.189 1.019 0.887 -0.007 0.182 RESID 62 (G): -1.321 ----- -1.499 0.901 ----- 0.210 RESID 63 (V): -1.809 0.059 0.033 0.052 -0.484 0.034 RESID 64 (A): -3.153 -0.291 -0.354 0.814 0.095 -1.007 RESID 65 (Q): -4.112 -0.040 -0.177 -0.446 0.529 -0.685 RESID 66 (M): 4.344 -0.015 -2.117 1.050 -0.021 0.445 RESID 67 (S): -6.455 0.290 1.373 -1.579 0.587 0.361 RESID 68 (V): -2.847 -0.417 -0.313 1.763 1.620 -0.890 RESID 69 (G): 2.379 ----- 0.197 -0.477 ----- 0.050 RESID 70 (Q): 2.587 -0.745 -0.706 1.060 -0.982 0.589 RESID 71 (R): -0.772 0.634 1.613 -0.749 0.978 0.140 RESID 75 (T): 1.158 0.274 1.635 0.974 -0.741 0.335 RESID 76 (I): 1.321 0.059 -1.478 2.317 2.666 1.116 RESID 77 (S): 1.397 -0.375 -0.658 2.195 -0.592 0.273 RESID 78 (P): ----- 0.094 2.945 0.694 -1.071 ----- RESID 79 (D): 0.234 -0.184 -0.169 0.419 -1.623 0.124 RESID 80 (Y): 2.348 0.032 -2.682 -2.169 -0.941 0.467 RESID 81 (A): 3.941 0.458 -1.541 -2.775 0.192 -0.507 RESID 82 (Y): 7.074 -0.030 0.102 0.389 -3.658 1.700 RESID 83 (G): 1.879 ----- 2.413 1.502 ----- 0.651 RESID 84 (A): ----- -1.113 -0.295 -0.125 0.470 ----- RESID 85 (T): -3.989 -0.202 1.727 1.514 -0.138 -0.058 RESID 86 (G): -2.215 ----- -1.429 0.575 ----- -0.364 RESID 87 (H): 1.618 0.305 -0.929 0.373 1.721 0.780 RESID 88 (P): ----- -0.176 -0.880 1.451 0.097 ----- RESID 89 (G): 0.354 ----- -0.655 0.096 ----- -0.145 RESID 90 (I): -2.833 0.031 -1.502 0.336 2.467 0.538 RESID 91 (I): -0.693 0.215 0.415 -0.701 4.156 0.667 RESID 92 (P): ----- 0.062 ----- ----- -0.276 ----- RESID 93 (P): ----- -0.689 -1.274 0.534 0.781 ----- RESID 94 (H): -0.685 -0.351 0.053 -0.415 0.229 -0.585 RESID 95 (A): 1.012 -0.185 1.635 1.862 -1.025 0.000 RESID 96 (T): 3.594 0.234 -0.187 0.089 -0.061 0.135 RESID 97 (L): -0.179 0.413 -0.350 -1.267 1.203 -0.419 RESID 98 (V): 2.069 0.617 0.684 -0.902 0.183 0.165 RESID 99 (F): -2.249 0.098 0.181 -1.204 -0.510 0.362 RESID 100 (D): 0.092 0.080 1.428 -0.463 -0.915 0.171 RESID 101 (V): 6.095 -0.359 -1.398 1.764 0.581 1.795 RESID 102 (E): 7.476 0.433 -0.121 0.161 1.360 1.144 RESID 103 (L): 1.632 0.415 -1.662 -0.935 -0.414 -0.075 DATA CS_STAT_INFO N RMS: 3.240 ppm Count: 80 Average Difference: -0.309 +/- 3.246 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 98 Average Difference: 0.040 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 86 Average Difference: -0.007 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 86 Average Difference: -0.254 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 76 Average Difference: -0.162 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 80 Average Difference: -0.218 +/- 0.646 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.811 -0.326 RESID -2 (P): C 176.570 176.570 176.046 0.524 RESID -2 (P): CA 63.243 63.243 62.639 0.604 RESID -2 (P): CB 32.290 32.290 32.532 -0.242 RESID -1 (S): N 116.659 116.659 116.568 0.091 RESID -1 (S): HA 4.422 4.422 4.708 -0.286 RESID -1 (S): C 174.384 174.384 174.001 0.383 RESID -1 (S): CA 58.230 58.230 57.803 0.427 RESID -1 (S): CB 63.838 63.838 65.019 -1.181 RESID -1 (S): H 8.542 8.542 8.363 0.179 RESID 0 (M): N 122.115 122.115 122.317 -0.202 RESID 0 (M): HA 4.441 4.441 4.676 -0.235 RESID 0 (M): C 176.182 176.182 176.928 -0.746 RESID 0 (M): CA 55.346 55.346 54.905 0.441 RESID 0 (M): CB 33.248 33.248 33.617 -0.369 RESID 0 (M): H 8.356 8.356 8.448 -0.092 RESID 1 (G): N 110.724 110.724 109.134 1.590 RESID 1 (G): C 172.468 172.468 173.036 -0.568 RESID 1 (G): CA 45.585 45.585 44.873 0.712 RESID 1 (G): H 8.157 8.157 8.472 -0.315 RESID 2 (V): N 117.765 117.765 119.925 -2.160 RESID 2 (V): HA 4.889 4.889 5.054 -0.165 RESID 2 (V): C 173.396 173.396 174.445 -1.049 RESID 2 (V): CA 59.731 59.731 59.657 0.074 RESID 2 (V): CB 34.600 34.600 33.013 1.587 RESID 2 (V): H 7.471 7.471 7.098 0.373 RESID 3 (Q): N 126.962 126.962 128.779 -1.817 RESID 3 (Q): HA 4.686 4.686 4.689 -0.003 RESID 3 (Q): C 174.658 174.658 174.357 0.301 RESID 3 (Q): CA 54.379 54.379 54.733 -0.353 RESID 3 (Q): CB 31.669 31.669 31.259 0.410 RESID 3 (Q): H 8.514 8.514 8.243 0.271 RESID 4 (V): N 125.396 125.396 123.715 1.681 RESID 4 (V): HA 4.520 4.520 4.375 0.145 RESID 4 (V): C 175.411 175.411 174.809 0.602 RESID 4 (V): CA 61.993 61.993 61.063 0.930 RESID 4 (V): CB 33.355 33.355 33.582 -0.227 RESID 4 (V): H 8.823 8.823 8.633 0.190 RESID 5 (E): N 128.706 128.706 128.118 0.588 RESID 5 (E): HA 4.782 4.782 4.648 0.134 RESID 5 (E): C 175.830 175.830 175.263 0.567 RESID 5 (E): CA 54.451 54.451 54.511 -0.060 RESID 5 (E): CB 32.818 32.818 31.993 0.825 RESID 5 (E): H 9.024 9.024 8.557 0.467 RESID 6 (T): N 124.408 124.408 119.775 4.633 RESID 6 (T): HA 3.898 3.898 4.239 -0.341 RESID 6 (T): C 173.675 173.675 174.161 -0.486 RESID 6 (T): CA 66.715 66.715 63.763 2.952 RESID 6 (T): CB 68.934 68.934 69.195 -0.261 RESID 6 (T): H 9.173 9.173 8.659 0.514 RESID 7 (I): N 129.476 129.476 126.724 2.752 RESID 7 (I): HA 4.071 4.071 4.334 -0.263 RESID 7 (I): C 175.768 175.768 176.384 -0.616 RESID 7 (I): CA 63.285 63.285 61.903 1.382 RESID 7 (I): CB 39.659 39.659 39.410 0.249 RESID 7 (I): H 9.329 9.329 9.065 0.264 RESID 8 (S): N 114.774 114.774 115.717 -0.943 RESID 8 (S): HA 4.987 4.987 4.969 0.018 RESID 8 (S): C 171.895 171.895 172.103 -0.208 RESID 8 (S): CA 55.577 55.577 54.747 0.830 RESID 8 (S): CB 64.384 64.384 64.582 -0.197 RESID 8 (S): H 8.300 8.300 8.034 0.266 RESID 9 (P): HA 4.331 4.331 4.603 -0.272 RESID 9 (P): C 177.628 177.628 176.694 0.934 RESID 9 (P): CA 63.646 63.646 62.470 1.176 RESID 9 (P): CB 32.910 32.910 32.542 0.368 RESID 10 (G): N 107.910 107.910 112.397 -4.487 RESID 10 (G): C 174.203 174.203 174.111 0.092 RESID 10 (G): CA 44.176 44.176 45.065 -0.889 RESID 10 (G): H 8.464 8.464 8.121 0.343 RESID 11 (D): N 118.911 118.911 121.395 -2.484 RESID 11 (D): HA 4.289 4.289 4.549 -0.260 RESID 11 (D): C 178.317 178.317 177.355 0.962 RESID 11 (D): CA 54.629 54.629 55.270 -0.641 RESID 11 (D): CB 39.382 39.382 42.099 -2.717 RESID 11 (D): H 8.049 8.049 8.057 -0.008 RESID 12 (G): N 108.262 108.262 107.409 0.853 RESID 12 (G): C 173.279 173.279 174.396 -1.117 RESID 12 (G): CA 46.049 46.049 45.890 0.159 RESID 12 (G): H 8.719 8.719 8.118 0.601 RESID 13 (R): N 117.671 117.671 116.725 0.946 RESID 13 (R): HA 4.709 4.709 4.647 0.062 RESID 13 (R): C 175.038 175.038 175.039 -0.001 RESID 13 (R): CA 56.794 56.794 55.653 1.141 RESID 13 (R): CB 34.416 34.416 31.469 2.947 RESID 13 (R): H 8.539 8.539 8.027 0.512 RESID 14 (T): N 125.323 125.323 118.428 6.895 RESID 14 (T): HA 4.205 4.205 4.586 -0.381 RESID 14 (T): C 172.353 172.353 172.933 -0.580 RESID 14 (T): CA 62.060 62.060 61.058 1.002 RESID 14 (T): CB 66.395 66.395 69.290 -2.895 RESID 14 (T): H 10.197 10.197 7.583 2.614 RESID 15 (F): N 124.865 124.865 126.064 -1.199 RESID 15 (F): HA 5.232 5.232 5.069 0.163 RESID 15 (F): C 174.388 174.388 174.758 -0.370 RESID 15 (F): CA 54.495 54.495 55.120 -0.625 RESID 15 (F): CB 39.883 39.883 39.445 0.438 RESID 15 (F): H 8.086 8.086 8.736 -0.650 RESID 19 (G): N 112.901 112.901 113.028 -0.127 RESID 19 (G): C 174.204 174.204 173.492 0.712 RESID 19 (G): CA 44.943 44.943 45.379 -0.436 RESID 19 (G): H 8.682 8.682 8.521 0.161 RESID 20 (Q): N 118.698 118.698 119.895 -1.197 RESID 20 (Q): HA 4.497 4.497 4.736 -0.239 RESID 20 (Q): C 174.974 174.974 174.678 0.296 RESID 20 (Q): CA 56.335 56.335 53.294 3.041 RESID 20 (Q): CB 30.891 30.891 29.958 0.933 RESID 20 (Q): H 8.103 8.103 7.969 0.134 RESID 21 (T): N 119.715 119.715 116.463 3.252 RESID 21 (T): HA 4.457 4.457 4.842 -0.385 RESID 21 (T): C 173.797 173.797 174.411 -0.614 RESID 21 (T): CA 63.067 63.067 62.181 0.886 RESID 21 (T): CB 68.825 68.825 69.439 -0.614 RESID 21 (T): H 8.729 8.729 8.401 0.328 RESID 22 (C): N 126.008 126.008 125.748 0.260 RESID 22 (C): HA 4.269 4.269 4.633 -0.364 RESID 22 (C): C 172.458 172.458 173.640 -1.182 RESID 22 (C): CA 58.011 58.011 57.809 0.202 RESID 22 (C): CB 28.794 28.794 28.921 -0.127 RESID 22 (C): H 8.826 8.826 8.540 0.286 RESID 23 (V): N 123.456 123.456 128.040 -4.584 RESID 23 (V): HA 4.595 4.595 4.284 0.311 RESID 23 (V): C 175.899 175.899 174.994 0.905 RESID 23 (V): CA 61.411 61.411 62.676 -1.265 RESID 23 (V): CB 31.277 31.277 31.309 -0.032 RESID 23 (V): H 8.063 8.063 8.896 -0.833 RESID 24 (V): N 118.126 118.126 119.643 -1.517 RESID 24 (V): HA 5.852 5.852 5.073 0.779 RESID 24 (V): C 175.589 175.589 174.431 1.158 RESID 24 (V): CA 57.962 57.962 59.249 -1.287 RESID 24 (V): CB 35.885 35.885 36.183 -0.298 RESID 24 (V): H 9.620 9.620 8.771 0.849 RESID 25 (H): N 118.824 118.824 122.591 -3.767 RESID 25 (H): HA 5.865 5.865 5.334 0.531 RESID 25 (H): C 176.663 176.663 175.015 1.648 RESID 25 (H): CA 54.463 54.463 55.398 -0.935 RESID 25 (H): CB 35.454 35.454 32.000 3.454 RESID 25 (H): H 8.579 8.579 8.211 0.368 RESID 26 (Y): N 118.524 118.524 123.568 -5.044 RESID 26 (Y): HA 6.441 6.441 5.643 0.798 RESID 26 (Y): C 173.864 173.864 174.585 -0.721 RESID 26 (Y): CA 55.934 55.934 55.135 0.799 RESID 26 (Y): CB 44.380 44.380 41.017 3.363 RESID 26 (Y): H 9.937 9.937 9.266 0.671 RESID 27 (T): N 117.098 117.098 115.157 1.941 RESID 27 (T): HA 4.482 4.482 4.414 0.068 RESID 27 (T): C 172.648 172.648 173.642 -0.994 RESID 27 (T): CA 63.163 63.163 61.965 1.198 RESID 27 (T): CB 72.324 72.324 70.013 2.311 RESID 27 (T): H 8.716 8.716 8.716 -0.000 RESID 28 (G): N 115.590 115.590 114.018 1.572 RESID 28 (G): C 171.083 171.083 171.394 -0.311 RESID 28 (G): CA 45.419 45.419 43.352 2.067 RESID 28 (G): H 9.316 9.316 9.061 0.255 RESID 29 (M): N 125.723 125.723 124.012 1.711 RESID 29 (M): HA 5.251 5.251 4.480 0.771 RESID 29 (M): C 175.508 175.508 175.530 -0.022 RESID 29 (M): CA 54.221 54.221 54.242 -0.021 RESID 29 (M): CB 37.913 37.913 36.795 1.118 RESID 29 (M): H 9.192 9.192 8.734 0.458 RESID 30 (L): N 119.150 119.150 123.683 -4.533 RESID 30 (L): HA 4.772 4.772 4.226 0.546 RESID 30 (L): C 179.278 179.278 178.806 0.472 RESID 30 (L): CA 54.169 54.169 55.976 -1.807 RESID 30 (L): CB 41.634 41.634 42.659 -1.025 RESID 30 (L): H 8.433 8.433 8.788 -0.355 RESID 31 (E): N 120.636 120.636 121.184 -0.548 RESID 31 (E): HA 3.816 3.816 4.007 -0.191 RESID 31 (E): C 176.568 176.568 177.370 -0.802 RESID 31 (E): CA 59.788 59.788 59.228 0.560 RESID 31 (E): CB 29.883 29.883 29.723 0.161 RESID 31 (E): H 9.110 9.110 8.963 0.147 RESID 32 (D): N 115.429 115.429 115.238 0.191 RESID 32 (D): HA 4.420 4.420 4.698 -0.278 RESID 32 (D): C 177.209 177.209 176.269 0.940 RESID 32 (D): CA 53.556 53.556 54.391 -0.835 RESID 32 (D): CB 40.030 40.030 41.562 -1.532 RESID 32 (D): H 7.826 7.826 8.320 -0.494 RESID 37 (D): N 118.871 118.871 121.311 -2.440 RESID 37 (D): HA 4.827 4.827 4.652 0.175 RESID 37 (D): C 174.807 174.807 173.868 0.939 RESID 37 (D): CA 54.739 54.739 55.315 -0.576 RESID 37 (D): CB 44.386 44.386 42.754 1.632 RESID 37 (D): H 6.765 6.765 7.624 -0.859 RESID 38 (S): N 118.532 118.532 119.455 -0.923 RESID 38 (S): HA 4.581 4.581 4.868 -0.287 RESID 38 (S): C 174.967 174.967 175.184 -0.217 RESID 38 (S): CA 57.033 57.033 56.382 0.652 RESID 38 (S): CB 64.862 64.862 64.768 0.094 RESID 38 (S): H 8.196 8.196 8.371 -0.175 RESID 39 (S): N 124.920 124.920 123.813 1.107 RESID 39 (S): HA 4.131 4.131 4.427 -0.296 RESID 39 (S): C 177.101 177.101 176.142 0.959 RESID 39 (S): CA 61.690 61.690 60.187 1.503 RESID 39 (S): CB 61.632 61.632 63.569 -1.937 RESID 39 (S): H 7.872 7.872 8.082 -0.210 RESID 40 (R): N 124.309 124.309 120.106 4.203 RESID 40 (R): HA 3.607 3.607 4.085 -0.478 RESID 40 (R): C 179.844 179.844 178.358 1.486 RESID 40 (R): CA 58.859 58.859 58.020 0.839 RESID 40 (R): CB 28.763 28.763 29.457 -0.694 RESID 40 (R): H 7.617 7.617 7.852 -0.235 RESID 41 (D): N 118.394 118.394 120.243 -1.849 RESID 41 (D): HA 4.314 4.314 4.447 -0.133 RESID 41 (D): C 176.750 176.750 177.017 -0.267 RESID 41 (D): CA 56.536 56.536 56.314 0.222 RESID 41 (D): CB 40.095 40.095 40.567 -0.472 RESID 41 (D): H 7.079 7.079 7.795 -0.716 RESID 42 (R): N 115.037 115.037 116.340 -1.303 RESID 42 (R): HA 4.431 4.431 4.387 0.044 RESID 42 (R): C 175.430 175.430 175.509 -0.079 RESID 42 (R): CA 56.099 56.099 55.726 0.373 RESID 42 (R): CB 31.577 31.577 30.272 1.305 RESID 42 (R): H 6.859 6.859 8.016 -1.157 RESID 49 (M): N 123.105 123.105 120.184 2.921 RESID 49 (M): HA 4.681 4.681 5.014 -0.333 RESID 49 (M): C 176.492 176.492 175.177 1.315 RESID 49 (M): CA 54.487 54.487 54.353 0.134 RESID 49 (M): CB 33.755 33.755 34.157 -0.402 RESID 49 (M): H 9.261 9.261 8.454 0.807 RESID 50 (L): N 131.689 131.689 123.927 7.762 RESID 50 (L): HA 4.210 4.210 4.770 -0.560 RESID 50 (L): C 177.825 177.825 178.115 -0.290 RESID 50 (L): CA 57.249 57.249 54.182 3.067 RESID 50 (L): CB 41.752 41.752 41.856 -0.104 RESID 50 (L): H 8.633 8.633 7.894 0.739 RESID 54 (E): N 117.417 117.417 119.116 -1.699 RESID 54 (E): HA 4.220 4.220 4.291 -0.071 RESID 54 (E): C 176.221 176.221 176.084 0.137 RESID 54 (E): CA 57.447 57.447 58.071 -0.624 RESID 54 (E): CB 31.200 31.200 30.520 0.680 RESID 54 (E): H 9.389 9.389 8.922 0.467 RESID 55 (V): N 108.426 108.426 113.799 -5.373 RESID 55 (V): HA 4.314 4.314 4.229 0.085 RESID 55 (V): C 175.226 175.226 175.167 0.059 RESID 55 (V): CA 57.461 57.461 59.850 -2.389 RESID 55 (V): CB 35.557 35.557 33.449 2.108 RESID 55 (V): H 6.820 6.820 7.273 -0.453 RESID 56 (I): N 111.618 111.618 113.559 -1.941 RESID 56 (I): HA 3.853 3.853 4.050 -0.197 RESID 56 (I): C 177.344 177.344 176.173 1.171 RESID 56 (I): CA 61.975 61.975 60.331 1.645 RESID 56 (I): CB 38.342 38.342 38.148 0.195 RESID 56 (I): H 7.404 7.404 7.346 0.058 RESID 57 (R): N 124.436 124.436 123.425 1.011 RESID 57 (R): HA 4.063 4.063 4.004 0.059 RESID 57 (R): C 179.428 179.428 178.561 0.867 RESID 57 (R): CA 59.838 59.838 59.731 0.107 RESID 57 (R): CB 30.630 30.630 30.169 0.461 RESID 57 (R): H 8.631 8.631 8.366 0.265 RESID 58 (G): N 107.151 107.151 105.195 1.956 RESID 58 (G): C 175.210 175.210 175.477 -0.267 RESID 58 (G): CA 47.621 47.621 46.717 0.904 RESID 58 (G): H 9.688 9.688 7.971 1.717 RESID 59 (W): N 119.956 119.956 121.429 -1.473 RESID 59 (W): HA 4.227 4.227 4.495 -0.268 RESID 59 (W): C 177.529 177.529 178.677 -1.148 RESID 59 (W): CA 59.681 59.681 58.730 0.951 RESID 59 (W): CB 29.092 29.092 29.332 -0.241 RESID 59 (W): H 7.534 7.534 7.480 0.054 RESID 60 (E): N 118.374 118.374 119.005 -0.631 RESID 60 (E): HA 3.890 3.890 4.222 -0.332 RESID 60 (E): C 178.377 178.377 179.355 -0.978 RESID 60 (E): CA 61.081 61.081 59.941 1.140 RESID 60 (E): CB 29.417 29.417 29.521 -0.104 RESID 60 (E): H 7.275 7.275 7.981 -0.706 RESID 61 (E): N 113.896 113.896 117.381 -3.485 RESID 61 (E): HA 4.149 4.149 4.366 -0.217 RESID 61 (E): C 179.320 179.320 178.216 1.104 RESID 61 (E): CA 58.633 58.633 58.157 0.476 RESID 61 (E): CB 29.872 29.872 29.709 0.163 RESID 61 (E): H 8.390 8.390 8.254 0.136 RESID 62 (G): N 106.899 106.899 108.127 -1.228 RESID 62 (G): C 174.585 174.585 176.372 -1.787 RESID 62 (G): CA 47.194 47.194 46.111 1.083 RESID 62 (G): H 7.932 7.932 7.695 0.237 RESID 63 (V): N 120.730 120.730 122.567 -1.837 RESID 63 (V): HA 3.927 3.927 3.878 0.049 RESID 63 (V): C 177.334 177.334 177.351 -0.017 RESID 63 (V): CA 65.419 65.419 65.319 0.100 RESID 63 (V): CB 31.126 31.126 31.603 -0.477 RESID 63 (V): H 8.688 8.688 8.542 0.146 RESID 64 (A): N 117.132 117.132 120.453 -3.321 RESID 64 (A): HA 4.014 4.014 4.309 -0.295 RESID 64 (A): C 177.759 177.759 178.154 -0.395 RESID 64 (A): CA 54.526 54.526 53.774 0.752 RESID 64 (A): CB 18.715 18.715 18.658 0.057 RESID 64 (A): H 7.160 7.160 8.117 -0.957 RESID 65 (Q): N 112.231 112.231 116.240 -4.009 RESID 65 (Q): HA 4.359 4.359 4.375 -0.016 RESID 65 (Q): C 175.568 175.568 175.799 -0.231 RESID 65 (Q): CA 55.459 55.459 55.980 -0.520 RESID 65 (Q): CB 30.028 30.028 29.548 0.480 RESID 65 (Q): H 7.143 7.143 7.830 -0.687 RESID 66 (M): N 122.412 122.412 118.379 4.033 RESID 66 (M): HA 4.788 4.788 4.813 -0.025 RESID 66 (M): C 172.467 172.467 174.980 -2.513 RESID 66 (M): CA 55.118 55.118 54.198 0.920 RESID 66 (M): CB 35.667 35.667 35.061 0.606 RESID 66 (M): H 7.965 7.965 7.498 0.467 RESID 67 (S): N 107.611 107.611 114.119 -6.508 RESID 67 (S): HA 4.833 4.833 4.488 0.345 RESID 67 (S): C 176.275 176.275 174.332 1.943 RESID 67 (S): CA 54.465 54.465 55.793 -1.328 RESID 67 (S): CB 65.982 65.982 65.076 0.906 RESID 67 (S): H 8.182 8.182 8.170 0.012 RESID 68 (V): N 119.266 119.266 121.057 -1.791 RESID 68 (V): HA 3.105 3.105 3.526 -0.421 RESID 68 (V): C 176.390 176.390 176.437 -0.047 RESID 68 (V): CA 67.074 67.074 65.274 1.800 RESID 68 (V): CB 31.503 31.503 31.164 0.339 RESID 68 (V): H 7.650 7.650 8.254 -0.604 RESID 69 (G): N 116.900 116.900 113.826 3.074 RESID 69 (G): C 173.934 173.934 173.777 0.157 RESID 69 (G): CA 44.407 44.407 44.853 -0.446 RESID 69 (G): H 8.855 8.855 8.723 0.132 RESID 70 (Q): N 123.210 123.210 120.727 2.483 RESID 70 (Q): HA 4.035 4.035 4.753 -0.718 RESID 70 (Q): C 173.663 173.663 174.451 -0.788 RESID 70 (Q): CA 55.788 55.788 54.855 0.933 RESID 70 (Q): CB 30.551 30.551 31.343 -0.792 RESID 70 (Q): H 8.607 8.607 7.948 0.659 RESID 71 (R): N 124.586 124.586 126.049 -1.463 RESID 71 (R): HA 5.660 5.660 4.849 0.811 RESID 71 (R): C 175.582 175.582 173.975 1.607 RESID 71 (R): CA 53.936 53.936 54.699 -0.763 RESID 71 (R): CB 33.739 33.739 32.619 1.120 RESID 71 (R): H 8.802 8.802 8.696 0.106 RESID 75 (T): N 121.856 121.856 121.452 0.404 RESID 75 (T): HA 5.052 5.052 4.740 0.312 RESID 75 (T): C 175.079 175.079 173.480 1.599 RESID 75 (T): CA 63.355 63.355 62.621 0.734 RESID 75 (T): CB 68.790 68.790 69.454 -0.664 RESID 75 (T): H 8.884 8.884 8.822 0.062 RESID 76 (I): N 129.859 129.859 128.159 1.700 RESID 76 (I): HA 4.680 4.680 4.640 0.040 RESID 76 (I): C 173.943 173.943 175.395 -1.452 RESID 76 (I): CA 60.898 60.898 58.138 2.760 RESID 76 (I): CB 41.236 41.236 39.726 1.510 RESID 76 (I): H 9.864 9.864 8.453 1.411 RESID 77 (S): N 123.243 123.243 120.437 2.806 RESID 77 (S): HA 4.732 4.732 5.061 -0.329 RESID 77 (S): C 173.647 173.647 174.061 -0.414 RESID 77 (S): CA 57.726 57.726 55.516 2.210 RESID 77 (S): CB 62.763 62.763 63.560 -0.797 RESID 77 (S): H 8.612 8.612 8.650 -0.038 RESID 78 (P): HA 4.488 4.488 4.654 -0.166 RESID 78 (P): C 180.133 180.133 177.380 2.753 RESID 78 (P): CA 65.828 65.828 64.875 0.953 RESID 78 (P): CB 30.995 30.995 32.127 -1.132 RESID 79 (D): N 115.934 115.934 115.579 0.355 RESID 79 (D): HA 4.390 4.390 4.573 -0.183 RESID 79 (D): C 176.810 176.810 176.409 0.401 RESID 79 (D): CA 56.159 56.159 56.187 -0.028 RESID 79 (D): CB 39.361 39.361 40.629 -1.268 RESID 79 (D): H 8.799 8.799 8.563 0.236 RESID 80 (Y): N 120.969 120.969 116.925 4.044 RESID 80 (Y): HA 4.377 4.377 4.568 -0.191 RESID 80 (Y): C 173.332 173.332 173.983 -0.651 RESID 80 (Y): CA 57.597 57.597 58.546 -0.949 RESID 80 (Y): CB 38.903 38.903 41.630 -2.727 RESID 80 (Y): H 8.116 8.116 7.786 0.330 RESID 81 (A): N 125.669 125.669 120.806 4.863 RESID 81 (A): HA 4.421 4.421 4.281 0.140 RESID 81 (A): C 175.888 175.888 176.891 -1.003 RESID 81 (A): CA 51.701 51.701 51.258 0.443 RESID 81 (A): CB 19.334 19.334 17.736 1.598 RESID 81 (A): H 7.801 7.801 8.326 -0.525 RESID 82 (Y): N 122.080 122.080 121.193 0.887 RESID 82 (Y): HA 4.566 4.566 3.851 0.715 RESID 82 (Y): C 176.653 176.653 176.050 0.603 RESID 82 (Y): CA 58.865 58.865 59.764 -0.898 RESID 82 (Y): CB 37.995 37.995 37.098 0.897 RESID 82 (Y): H 9.321 9.321 8.407 0.914 RESID 83 (G): N 108.394 108.394 105.967 2.427 RESID 83 (G): C 175.214 175.214 173.154 2.060 RESID 83 (G): CA 46.827 46.827 44.529 2.297 RESID 83 (G): H 8.535 8.535 7.837 0.698 RESID 84 (A): HA 3.273 3.273 4.219 -0.946 RESID 84 (A): C 177.536 177.536 177.797 -0.261 RESID 84 (A): CA 53.514 53.514 53.807 -0.293 RESID 84 (A): CB 19.318 19.318 18.848 0.470 RESID 85 (T): N 109.341 109.341 113.591 -4.250 RESID 85 (T): HA 4.038 4.038 4.215 -0.177 RESID 85 (T): C 177.149 177.149 175.158 1.991 RESID 85 (T): CA 64.040 64.040 61.894 2.146 RESID 85 (T): CB 69.466 69.466 69.937 -0.471 RESID 85 (T): H 7.927 7.927 7.678 0.249 RESID 86 (G): N 106.961 106.961 108.419 -1.458 RESID 86 (G): C 171.567 171.567 173.267 -1.700 RESID 86 (G): CA 45.151 45.151 44.740 0.410 RESID 86 (G): H 7.341 7.341 7.919 -0.578 RESID 87 (H): N 121.870 121.870 120.861 1.009 RESID 87 (H): HA 4.967 4.967 4.629 0.338 RESID 87 (H): C 172.750 172.750 173.706 -0.956 RESID 87 (H): CA 53.029 53.029 52.584 0.445 RESID 87 (H): CB 32.349 32.349 30.384 1.965 RESID 87 (H): H 8.799 8.799 8.034 0.765 RESID 88 (P): HA 4.132 4.132 4.290 -0.158 RESID 88 (P): C 176.585 176.585 177.429 -0.844 RESID 88 (P): CA 65.123 65.123 63.682 1.441 RESID 88 (P): CB 31.851 31.851 31.625 0.226 RESID 89 (G): N 113.445 113.445 113.414 0.031 RESID 89 (G): C 174.030 174.030 174.788 -0.758 RESID 89 (G): CA 45.251 45.251 45.168 0.083 RESID 89 (G): H 8.571 8.571 8.729 -0.158 RESID 90 (I): N 118.128 118.128 121.114 -2.986 RESID 90 (I): HA 4.252 4.252 4.222 0.030 RESID 90 (I): C 174.403 174.403 175.942 -1.539 RESID 90 (I): CA 62.855 62.855 62.652 0.203 RESID 90 (I): CB 41.565 41.565 38.961 2.604 RESID 90 (I): H 8.103 8.103 7.605 0.498 RESID 91 (I): N 119.444 119.444 120.098 -0.654 RESID 91 (I): HA 4.506 4.506 4.450 0.056 RESID 91 (I): C 174.345 174.345 173.921 0.424 RESID 91 (I): CA 56.335 56.335 56.769 -0.434 RESID 91 (I): CB 40.719 40.719 36.826 3.893 RESID 91 (I): H 8.241 8.241 7.672 0.569 RESID 92 (P): HA 4.717 4.717 4.682 0.035 RESID 92 (P): CB 31.011 31.011 31.269 -0.258 RESID 93 (P): HA 3.617 3.617 4.332 -0.715 RESID 93 (P): C 175.714 175.714 176.660 -0.946 RESID 93 (P): CA 63.618 63.618 63.209 0.409 RESID 93 (P): CB 33.171 33.171 32.455 0.716 RESID 94 (H): N 115.851 115.851 115.665 0.186 RESID 94 (H): HA 3.804 3.804 4.240 -0.436 RESID 94 (H): C 173.821 173.821 173.831 -0.010 RESID 94 (H): CA 57.145 57.145 57.053 0.092 RESID 94 (H): CB 27.977 27.977 28.189 -0.213 RESID 94 (H): H 7.934 7.934 8.287 -0.353 RESID 95 (A): N 122.072 122.072 120.719 1.353 RESID 95 (A): HA 4.459 4.459 4.673 -0.214 RESID 95 (A): C 177.246 177.246 175.450 1.796 RESID 95 (A): CA 52.728 52.728 50.942 1.786 RESID 95 (A): CB 20.567 20.567 22.125 -1.558 RESID 95 (A): H 7.706 7.706 7.849 -0.143 RESID 96 (T): N 122.875 122.875 118.615 4.260 RESID 96 (T): HA 4.650 4.650 4.417 0.233 RESID 96 (T): C 173.818 173.818 173.890 -0.072 RESID 96 (T): CA 63.778 63.778 63.267 0.511 RESID 96 (T): CB 69.588 69.588 69.806 -0.219 RESID 96 (T): H 8.448 8.448 8.388 0.060 RESID 97 (L): N 124.809 124.809 124.482 0.327 RESID 97 (L): HA 5.110 5.110 4.775 0.335 RESID 97 (L): C 175.041 175.041 175.187 -0.146 RESID 97 (L): CA 52.832 52.832 54.020 -1.188 RESID 97 (L): CB 46.391 46.391 46.124 0.266 RESID 97 (L): H 8.725 8.725 9.122 -0.397 RESID 98 (V): N 121.081 121.081 118.542 2.539 RESID 98 (V): HA 5.215 5.215 4.519 0.696 RESID 98 (V): C 175.150 175.150 174.456 0.694 RESID 98 (V): CA 60.662 60.662 61.529 -0.867 RESID 98 (V): CB 34.355 34.355 34.244 0.111 RESID 98 (V): H 8.692 8.692 8.552 0.140 RESID 99 (F): N 123.638 123.638 125.338 -1.700 RESID 99 (F): HA 5.754 5.754 5.499 0.255 RESID 99 (F): C 174.328 174.328 173.934 0.394 RESID 99 (F): CA 55.196 55.196 56.578 -1.382 RESID 99 (F): CB 43.396 43.396 43.611 -0.215 RESID 99 (F): H 9.724 9.724 9.232 0.492 RESID 100 (D): N 124.358 124.358 124.731 -0.373 RESID 100 (D): HA 5.164 5.164 5.031 0.133 RESID 100 (D): C 176.946 176.946 175.309 1.637 RESID 100 (D): CA 52.778 52.778 53.117 -0.340 RESID 100 (D): CB 42.320 42.320 43.385 -1.065 RESID 100 (D): H 8.775 8.775 8.509 0.266 RESID 101 (V): N 126.428 126.428 121.537 4.891 RESID 101 (V): HA 5.057 5.057 5.471 -0.414 RESID 101 (V): C 172.620 172.620 174.164 -1.544 RESID 101 (V): CA 61.041 61.041 58.579 2.462 RESID 101 (V): CB 35.481 35.481 34.214 1.267 RESID 101 (V): H 9.513 9.513 7.737 1.776 RESID 102 (E): N 128.393 128.393 120.590 7.803 RESID 102 (E): HA 5.392 5.392 4.894 0.498 RESID 102 (E): C 175.174 175.174 175.025 0.149 RESID 102 (E): CA 53.979 53.979 53.901 0.077 RESID 102 (E): CB 33.852 33.852 32.705 1.147 RESID 102 (E): H 9.285 9.285 8.135 1.150 RESID 103 (L): N 128.290 128.290 125.620 2.670 RESID 103 (L): HA 4.671 4.671 4.322 0.349 RESID 103 (L): C 174.266 174.266 175.840 -1.574 RESID 103 (L): CA 54.356 54.356 54.725 -0.369 RESID 103 (L): CB 41.465 41.465 40.564 0.901 RESID 103 (L): H 8.613 8.613 8.763 -0.150 N HA C CA CB H RESID -1 (S): 0.091 -0.286 0.383 0.427 -1.181 0.179 RESID 0 (M): -0.202 -0.235 -0.746 0.441 -0.369 -0.092 RESID 1 (G): 1.590 ----- -0.568 0.712 ----- -0.315 RESID 2 (V): -2.160 -0.165 -1.049 0.074 1.587 0.373 RESID 3 (Q): -1.817 -0.003 0.301 -0.353 0.410 0.271 RESID 4 (V): 1.681 0.145 0.602 0.930 -0.227 0.190 RESID 5 (E): 0.588 0.134 0.567 -0.060 0.825 0.467 RESID 6 (T): 4.633 -0.341 -0.486 2.952 -0.261 0.514 RESID 7 (I): 2.752 -0.263 -0.616 1.382 0.249 0.264 RESID 8 (S): -0.943 0.018 -0.208 0.830 -0.197 0.266 RESID 9 (P): ----- -0.272 0.934 1.176 0.368 ----- RESID 10 (G): -4.487 ----- 0.092 -0.889 ----- 0.343 RESID 11 (D): -2.484 -0.260 0.962 -0.641 -2.717 -0.008 RESID 12 (G): 0.853 ----- -1.117 0.159 ----- 0.601 RESID 13 (R): 0.946 0.062 -0.001 1.141 2.947 0.512 RESID 14 (T): 6.895 -0.381 -0.580 1.002 -2.895 2.614 RESID 15 (F): -1.199 0.163 -0.370 -0.625 0.438 -0.650 RESID 19 (G): -0.127 ----- 0.712 -0.436 ----- 0.161 RESID 20 (Q): -1.197 -0.239 0.296 3.041 0.933 0.134 RESID 21 (T): 3.252 -0.385 -0.614 0.886 -0.614 0.328 RESID 22 (C): 0.260 -0.364 -1.182 0.202 -0.127 0.286 RESID 23 (V): -4.584 0.311 0.905 -1.265 -0.032 -0.833 RESID 24 (V): -1.517 0.779 1.158 -1.287 -0.298 0.849 RESID 25 (H): -3.767 0.531 1.648 -0.935 3.454 0.368 RESID 26 (Y): -5.044 0.798 -0.721 0.799 3.363 0.671 RESID 27 (T): 1.941 0.068 -0.994 1.198 2.311 -0.000 RESID 28 (G): 1.572 ----- -0.311 2.067 ----- 0.255 RESID 29 (M): 1.711 0.771 -0.022 -0.021 1.118 0.458 RESID 30 (L): -4.533 0.546 0.472 -1.807 -1.025 -0.355 RESID 31 (E): -0.548 -0.191 -0.802 0.560 0.161 0.147 RESID 32 (D): 0.191 -0.278 0.940 -0.835 -1.532 -0.494 RESID 37 (D): -2.440 0.175 0.939 -0.576 1.632 -0.859 RESID 38 (S): -0.923 -0.287 -0.217 0.652 0.094 -0.175 RESID 39 (S): 1.107 -0.296 0.959 1.503 -1.937 -0.210 RESID 40 (R): 4.203 -0.478 1.486 0.839 -0.694 -0.235 RESID 41 (D): -1.849 -0.133 -0.267 0.222 -0.472 -0.716 RESID 42 (R): -1.303 0.044 -0.079 0.373 1.305 -1.157 RESID 49 (M): 2.921 -0.333 1.315 0.134 -0.402 0.807 RESID 50 (L): 7.762 -0.560 -0.290 3.067 -0.104 0.739 RESID 54 (E): -1.699 -0.071 0.137 -0.624 0.680 0.467 RESID 55 (V): -5.373 0.085 0.059 -2.389 2.108 -0.453 RESID 56 (I): -1.941 -0.197 1.171 1.645 0.195 0.058 RESID 57 (R): 1.011 0.059 0.867 0.107 0.461 0.265 RESID 58 (G): 1.956 ----- -0.267 0.904 ----- 1.717 RESID 59 (W): -1.473 -0.268 -1.148 0.951 -0.241 0.054 RESID 60 (E): -0.631 -0.332 -0.978 1.140 -0.104 -0.706 RESID 61 (E): -3.485 -0.217 1.104 0.476 0.163 0.136 RESID 62 (G): -1.228 ----- -1.787 1.083 ----- 0.237 RESID 63 (V): -1.837 0.049 -0.017 0.100 -0.477 0.146 RESID 64 (A): -3.321 -0.295 -0.395 0.752 0.057 -0.957 RESID 65 (Q): -4.009 -0.016 -0.231 -0.520 0.480 -0.687 RESID 66 (M): 4.033 -0.025 -2.513 0.920 0.606 0.467 RESID 67 (S): -6.508 0.345 1.943 -1.328 0.906 0.012 RESID 68 (V): -1.791 -0.421 -0.047 1.800 0.339 -0.604 RESID 69 (G): 3.074 ----- 0.157 -0.446 ----- 0.132 RESID 70 (Q): 2.483 -0.718 -0.788 0.933 -0.792 0.659 RESID 71 (R): -1.463 0.811 1.607 -0.763 1.120 0.106 RESID 75 (T): 0.404 0.312 1.599 0.734 -0.664 0.062 RESID 76 (I): 1.700 0.040 -1.452 2.760 1.510 1.411 RESID 77 (S): 2.806 -0.329 -0.414 2.210 -0.797 -0.038 RESID 78 (P): ----- -0.166 2.753 0.953 -1.132 ----- RESID 79 (D): 0.355 -0.183 0.401 -0.028 -1.268 0.236 RESID 80 (Y): 4.044 -0.191 -0.651 -0.949 -2.727 0.330 RESID 81 (A): 4.863 0.140 -1.003 0.443 1.598 -0.525 RESID 82 (Y): 0.887 0.715 0.603 -0.898 0.897 0.914 RESID 83 (G): 2.427 ----- 2.060 2.297 ----- 0.698 RESID 84 (A): ----- -0.946 -0.261 -0.293 0.470 ----- RESID 85 (T): -4.250 -0.177 1.991 2.146 -0.471 0.249 RESID 86 (G): -1.458 ----- -1.700 0.410 ----- -0.578 RESID 87 (H): 1.009 0.338 -0.956 0.445 1.965 0.765 RESID 88 (P): ----- -0.158 -0.844 1.441 0.226 ----- RESID 89 (G): 0.031 ----- -0.758 0.083 ----- -0.158 RESID 90 (I): -2.986 0.030 -1.539 0.203 2.604 0.498 RESID 91 (I): -0.654 0.056 0.424 -0.434 3.893 0.569 RESID 92 (P): ----- 0.035 ----- ----- -0.258 ----- RESID 93 (P): ----- -0.715 -0.946 0.409 0.716 ----- RESID 94 (H): 0.186 -0.436 -0.010 0.092 -0.213 -0.353 RESID 95 (A): 1.353 -0.214 1.796 1.786 -1.558 -0.143 RESID 96 (T): 4.260 0.233 -0.072 0.511 -0.219 0.060 RESID 97 (L): 0.327 0.335 -0.146 -1.188 0.266 -0.397 RESID 98 (V): 2.539 0.696 0.694 -0.867 0.111 0.140 RESID 99 (F): -1.700 0.255 0.394 -1.382 -0.215 0.492 RESID 100 (D): -0.373 0.133 1.637 -0.340 -1.065 0.266 RESID 101 (V): 4.891 -0.414 -1.544 2.462 1.267 1.776 RESID 102 (E): 7.803 0.498 0.149 0.077 1.147 1.150 RESID 103 (L): 2.670 0.349 -1.574 -0.369 0.901 -0.150 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 80 Average Difference: -0.159 +/- 2.976 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 98 Average Difference: 0.048 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 86 Average Difference: -0.040 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 86 Average Difference: -0.408 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 76 Average Difference: -0.242 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 80 Average Difference: -0.175 +/- 0.620 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.713 -0.228 RESID -2 (P): C 176.570 176.570 177.214 -0.644 RESID -2 (P): CA 63.243 63.243 62.457 0.786 RESID -2 (P): CB 32.290 32.290 32.783 -0.493 RESID -1 (S): N 116.659 116.659 118.114 -1.455 RESID -1 (S): HA 4.422 4.422 4.377 0.045 RESID -1 (S): C 174.384 174.384 174.531 -0.147 RESID -1 (S): CA 58.230 58.230 58.359 -0.129 RESID -1 (S): CB 63.838 63.838 63.706 0.132 RESID -1 (S): H 8.542 8.542 8.453 0.089 RESID 0 (M): N 122.115 122.115 118.947 3.168 RESID 0 (M): HA 4.441 4.441 4.315 0.126 RESID 0 (M): C 176.182 176.182 175.498 0.684 RESID 0 (M): CA 55.346 55.346 56.390 -1.044 RESID 0 (M): CB 33.248 33.248 31.934 1.314 RESID 0 (M): H 8.356 8.356 7.713 0.643 RESID 1 (G): N 110.724 110.724 110.119 0.605 RESID 1 (G): C 172.468 172.468 172.856 -0.388 RESID 1 (G): CA 45.585 45.585 44.450 1.135 RESID 1 (G): H 8.157 8.157 8.027 0.130 RESID 2 (V): N 117.765 117.765 118.451 -0.686 RESID 2 (V): HA 4.889 4.889 5.092 -0.203 RESID 2 (V): C 173.396 173.396 174.287 -0.891 RESID 2 (V): CA 59.731 59.731 60.380 -0.649 RESID 2 (V): CB 34.600 34.600 33.973 0.627 RESID 2 (V): H 7.471 7.471 7.178 0.293 RESID 3 (Q): N 126.962 126.962 129.033 -2.071 RESID 3 (Q): HA 4.686 4.686 4.666 0.020 RESID 3 (Q): C 174.658 174.658 174.518 0.140 RESID 3 (Q): CA 54.379 54.379 54.722 -0.343 RESID 3 (Q): CB 31.669 31.669 31.066 0.603 RESID 3 (Q): H 8.514 8.514 8.094 0.420 RESID 4 (V): N 125.396 125.396 125.136 0.260 RESID 4 (V): HA 4.520 4.520 4.330 0.190 RESID 4 (V): C 175.411 175.411 175.341 0.070 RESID 4 (V): CA 61.993 61.993 61.619 0.374 RESID 4 (V): CB 33.355 33.355 32.854 0.501 RESID 4 (V): H 8.823 8.823 8.637 0.186 RESID 5 (E): N 128.706 128.706 127.837 0.869 RESID 5 (E): HA 4.782 4.782 4.652 0.130 RESID 5 (E): C 175.830 175.830 175.637 0.193 RESID 5 (E): CA 54.451 54.451 54.564 -0.113 RESID 5 (E): CB 32.818 32.818 30.988 1.830 RESID 5 (E): H 9.024 9.024 8.716 0.308 RESID 6 (T): N 124.408 124.408 120.229 4.179 RESID 6 (T): HA 3.898 3.898 4.217 -0.319 RESID 6 (T): C 173.675 173.675 174.157 -0.482 RESID 6 (T): CA 66.715 66.715 63.361 3.354 RESID 6 (T): CB 68.934 68.934 69.352 -0.418 RESID 6 (T): H 9.173 9.173 8.655 0.518 RESID 7 (I): N 129.476 129.476 127.671 1.805 RESID 7 (I): HA 4.071 4.071 4.293 -0.222 RESID 7 (I): C 175.768 175.768 176.218 -0.450 RESID 7 (I): CA 63.285 63.285 61.927 1.358 RESID 7 (I): CB 39.659 39.659 39.500 0.159 RESID 7 (I): H 9.329 9.329 9.042 0.287 RESID 8 (S): N 114.774 114.774 115.531 -0.757 RESID 8 (S): HA 4.987 4.987 4.951 0.036 RESID 8 (S): C 171.895 171.895 172.327 -0.432 RESID 8 (S): CA 55.577 55.577 54.734 0.843 RESID 8 (S): CB 64.384 64.384 64.557 -0.173 RESID 8 (S): H 8.300 8.300 7.997 0.303 RESID 9 (P): HA 4.331 4.331 4.611 -0.280 RESID 9 (P): C 177.628 177.628 176.647 0.981 RESID 9 (P): CA 63.646 63.646 62.555 1.091 RESID 9 (P): CB 32.910 32.910 32.587 0.323 RESID 10 (G): N 107.910 107.910 112.464 -4.554 RESID 10 (G): C 174.203 174.203 174.126 0.077 RESID 10 (G): CA 44.176 44.176 45.059 -0.883 RESID 10 (G): H 8.464 8.464 8.119 0.345 RESID 11 (D): N 118.911 118.911 121.012 -2.101 RESID 11 (D): HA 4.289 4.289 4.637 -0.348 RESID 11 (D): C 178.317 178.317 177.377 0.940 RESID 11 (D): CA 54.629 54.629 55.874 -1.245 RESID 11 (D): CB 39.382 39.382 42.159 -2.777 RESID 11 (D): H 8.049 8.049 8.102 -0.053 RESID 12 (G): N 108.262 108.262 106.736 1.526 RESID 12 (G): C 173.279 173.279 174.196 -0.917 RESID 12 (G): CA 46.049 46.049 46.403 -0.354 RESID 12 (G): H 8.719 8.719 8.157 0.562 RESID 13 (R): N 117.671 117.671 116.382 1.289 RESID 13 (R): HA 4.709 4.709 4.679 0.030 RESID 13 (R): C 175.038 175.038 174.853 0.185 RESID 13 (R): CA 56.794 56.794 55.666 1.128 RESID 13 (R): CB 34.416 34.416 31.684 2.732 RESID 13 (R): H 8.539 8.539 8.015 0.524 RESID 14 (T): N 125.323 125.323 118.298 7.025 RESID 14 (T): HA 4.205 4.205 4.627 -0.422 RESID 14 (T): C 172.353 172.353 172.761 -0.408 RESID 14 (T): CA 62.060 62.060 61.673 0.387 RESID 14 (T): CB 66.395 66.395 68.866 -2.471 RESID 14 (T): H 10.197 10.197 7.636 2.561 RESID 15 (F): N 124.865 124.865 126.288 -1.423 RESID 15 (F): HA 5.232 5.232 5.031 0.201 RESID 15 (F): C 174.388 174.388 174.821 -0.433 RESID 15 (F): CA 54.495 54.495 55.086 -0.591 RESID 15 (F): CB 39.883 39.883 39.458 0.425 RESID 15 (F): H 8.086 8.086 8.603 -0.517 RESID 19 (G): N 112.901 112.901 113.039 -0.138 RESID 19 (G): C 174.204 174.204 173.437 0.767 RESID 19 (G): CA 44.943 44.943 45.365 -0.422 RESID 19 (G): H 8.682 8.682 8.506 0.176 RESID 20 (Q): N 118.698 118.698 119.888 -1.190 RESID 20 (Q): HA 4.497 4.497 4.633 -0.136 RESID 20 (Q): C 174.974 174.974 174.629 0.345 RESID 20 (Q): CA 56.335 56.335 53.569 2.766 RESID 20 (Q): CB 30.891 30.891 29.962 0.929 RESID 20 (Q): H 8.103 8.103 8.028 0.075 RESID 21 (T): N 119.715 119.715 116.060 3.655 RESID 21 (T): HA 4.457 4.457 4.848 -0.391 RESID 21 (T): C 173.797 173.797 174.646 -0.849 RESID 21 (T): CA 63.067 63.067 61.917 1.150 RESID 21 (T): CB 68.825 68.825 69.557 -0.732 RESID 21 (T): H 8.729 8.729 8.420 0.309 RESID 22 (C): N 126.008 126.008 124.670 1.338 RESID 22 (C): HA 4.269 4.269 4.678 -0.409 RESID 22 (C): C 172.458 172.458 173.929 -1.471 RESID 22 (C): CA 58.011 58.011 57.700 0.311 RESID 22 (C): CB 28.794 28.794 29.393 -0.599 RESID 22 (C): H 8.826 8.826 8.565 0.261 RESID 23 (V): N 123.456 123.456 127.711 -4.255 RESID 23 (V): HA 4.595 4.595 4.316 0.279 RESID 23 (V): C 175.899 175.899 174.916 0.983 RESID 23 (V): CA 61.411 61.411 62.454 -1.043 RESID 23 (V): CB 31.277 31.277 31.541 -0.265 RESID 23 (V): H 8.063 8.063 8.853 -0.790 RESID 24 (V): N 118.126 118.126 120.721 -2.595 RESID 24 (V): HA 5.852 5.852 4.965 0.887 RESID 24 (V): C 175.589 175.589 174.386 1.203 RESID 24 (V): CA 57.962 57.962 59.710 -1.748 RESID 24 (V): CB 35.885 35.885 36.242 -0.357 RESID 24 (V): H 9.620 9.620 8.709 0.911 RESID 25 (H): N 118.824 118.824 122.358 -3.534 RESID 25 (H): HA 5.865 5.865 5.030 0.835 RESID 25 (H): C 176.663 176.663 174.292 2.371 RESID 25 (H): CA 54.463 54.463 55.673 -1.210 RESID 25 (H): CB 35.454 35.454 32.060 3.394 RESID 25 (H): H 8.579 8.579 8.395 0.184 RESID 26 (Y): N 118.524 118.524 122.711 -4.187 RESID 26 (Y): HA 6.441 6.441 5.537 0.904 RESID 26 (Y): C 173.864 173.864 174.679 -0.815 RESID 26 (Y): CA 55.934 55.934 55.060 0.874 RESID 26 (Y): CB 44.380 44.380 40.596 3.784 RESID 26 (Y): H 9.937 9.937 8.461 1.476 RESID 27 (T): N 117.098 117.098 115.668 1.430 RESID 27 (T): HA 4.482 4.482 4.734 -0.252 RESID 27 (T): C 172.648 172.648 173.721 -1.073 RESID 27 (T): CA 63.163 63.163 61.794 1.369 RESID 27 (T): CB 72.324 72.324 70.400 1.924 RESID 27 (T): H 8.716 8.716 8.645 0.071 RESID 28 (G): N 115.590 115.590 113.720 1.870 RESID 28 (G): C 171.083 171.083 171.452 -0.369 RESID 28 (G): CA 45.419 45.419 43.218 2.201 RESID 28 (G): H 9.316 9.316 9.246 0.070 RESID 29 (M): N 125.723 125.723 124.387 1.336 RESID 29 (M): HA 5.251 5.251 4.594 0.657 RESID 29 (M): C 175.508 175.508 175.573 -0.065 RESID 29 (M): CA 54.221 54.221 54.173 0.048 RESID 29 (M): CB 37.913 37.913 36.623 1.290 RESID 29 (M): H 9.192 9.192 8.795 0.397 RESID 30 (L): N 119.150 119.150 123.708 -4.558 RESID 30 (L): HA 4.772 4.772 4.238 0.534 RESID 30 (L): C 179.278 179.278 178.736 0.542 RESID 30 (L): CA 54.169 54.169 55.954 -1.785 RESID 30 (L): CB 41.634 41.634 42.634 -1.000 RESID 30 (L): H 8.433 8.433 8.816 -0.383 RESID 31 (E): N 120.636 120.636 120.921 -0.285 RESID 31 (E): HA 3.816 3.816 4.010 -0.194 RESID 31 (E): C 176.568 176.568 177.433 -0.865 RESID 31 (E): CA 59.788 59.788 59.286 0.502 RESID 31 (E): CB 29.883 29.883 29.744 0.139 RESID 31 (E): H 9.110 9.110 9.106 0.004 RESID 32 (D): N 115.429 115.429 115.470 -0.041 RESID 32 (D): HA 4.420 4.420 4.721 -0.301 RESID 32 (D): C 177.209 177.209 175.889 1.320 RESID 32 (D): CA 53.556 53.556 54.276 -0.720 RESID 32 (D): CB 40.030 40.030 41.342 -1.312 RESID 32 (D): H 7.826 7.826 8.213 -0.387 RESID 37 (D): N 118.871 118.871 122.686 -3.815 RESID 37 (D): HA 4.827 4.827 4.846 -0.019 RESID 37 (D): C 174.807 174.807 174.011 0.796 RESID 37 (D): CA 54.739 54.739 55.042 -0.303 RESID 37 (D): CB 44.386 44.386 43.737 0.649 RESID 37 (D): H 6.765 6.765 7.661 -0.896 RESID 38 (S): N 118.532 118.532 121.463 -2.931 RESID 38 (S): HA 4.581 4.581 4.811 -0.230 RESID 38 (S): C 174.967 174.967 174.329 0.638 RESID 38 (S): CA 57.033 57.033 57.180 -0.147 RESID 38 (S): CB 64.862 64.862 65.560 -0.698 RESID 38 (S): H 8.196 8.196 8.533 -0.337 RESID 39 (S): N 124.920 124.920 120.786 4.134 RESID 39 (S): HA 4.131 4.131 4.264 -0.133 RESID 39 (S): C 177.101 177.101 176.136 0.965 RESID 39 (S): CA 61.690 61.690 60.500 1.190 RESID 39 (S): CB 61.632 61.632 62.705 -1.073 RESID 39 (S): H 7.872 7.872 7.926 -0.054 RESID 40 (R): N 124.309 124.309 120.263 4.046 RESID 40 (R): HA 3.607 3.607 4.367 -0.760 RESID 40 (R): C 179.844 179.844 178.364 1.480 RESID 40 (R): CA 58.859 58.859 58.573 0.286 RESID 40 (R): CB 28.763 28.763 29.649 -0.886 RESID 40 (R): H 7.617 7.617 7.749 -0.132 RESID 41 (D): N 118.394 118.394 120.642 -2.248 RESID 41 (D): HA 4.314 4.314 4.458 -0.144 RESID 41 (D): C 176.750 176.750 177.173 -0.423 RESID 41 (D): CA 56.536 56.536 56.932 -0.396 RESID 41 (D): CB 40.095 40.095 40.333 -0.238 RESID 41 (D): H 7.079 7.079 8.557 -1.478 RESID 42 (R): N 115.037 115.037 117.066 -2.029 RESID 42 (R): HA 4.431 4.431 4.391 0.040 RESID 42 (R): C 175.430 175.430 175.709 -0.279 RESID 42 (R): CA 56.099 56.099 55.837 0.262 RESID 42 (R): CB 31.577 31.577 30.380 1.197 RESID 42 (R): H 6.859 6.859 7.855 -0.996 RESID 49 (M): N 123.105 123.105 120.272 2.833 RESID 49 (M): HA 4.681 4.681 4.995 -0.314 RESID 49 (M): C 176.492 176.492 175.017 1.475 RESID 49 (M): CA 54.487 54.487 54.562 -0.075 RESID 49 (M): CB 33.755 33.755 35.496 -1.741 RESID 49 (M): H 9.261 9.261 8.615 0.646 RESID 50 (L): N 131.689 131.689 123.543 8.146 RESID 50 (L): HA 4.210 4.210 4.715 -0.505 RESID 50 (L): C 177.825 177.825 177.991 -0.166 RESID 50 (L): CA 57.249 57.249 54.189 3.060 RESID 50 (L): CB 41.752 41.752 41.505 0.247 RESID 50 (L): H 8.633 8.633 7.836 0.797 RESID 54 (E): N 117.417 117.417 119.692 -2.275 RESID 54 (E): HA 4.220 4.220 4.280 -0.060 RESID 54 (E): C 176.221 176.221 175.898 0.323 RESID 54 (E): CA 57.447 57.447 57.787 -0.340 RESID 54 (E): CB 31.200 31.200 30.504 0.696 RESID 54 (E): H 9.389 9.389 8.856 0.533 RESID 55 (V): N 108.426 108.426 113.362 -4.936 RESID 55 (V): HA 4.314 4.314 4.211 0.103 RESID 55 (V): C 175.226 175.226 174.558 0.668 RESID 55 (V): CA 57.461 57.461 59.398 -1.937 RESID 55 (V): CB 35.557 35.557 34.043 1.514 RESID 55 (V): H 6.820 6.820 7.271 -0.451 RESID 56 (I): N 111.618 111.618 113.818 -2.200 RESID 56 (I): HA 3.853 3.853 4.111 -0.258 RESID 56 (I): C 177.344 177.344 176.306 1.038 RESID 56 (I): CA 61.975 61.975 60.541 1.434 RESID 56 (I): CB 38.342 38.342 38.149 0.193 RESID 56 (I): H 7.404 7.404 7.391 0.013 RESID 57 (R): N 124.436 124.436 123.538 0.898 RESID 57 (R): HA 4.063 4.063 4.022 0.041 RESID 57 (R): C 179.428 179.428 178.567 0.861 RESID 57 (R): CA 59.838 59.838 59.654 0.184 RESID 57 (R): CB 30.630 30.630 30.200 0.430 RESID 57 (R): H 8.631 8.631 8.459 0.172 RESID 58 (G): N 107.151 107.151 105.044 2.107 RESID 58 (G): C 175.210 175.210 175.465 -0.255 RESID 58 (G): CA 47.621 47.621 46.706 0.915 RESID 58 (G): H 9.688 9.688 7.977 1.711 RESID 59 (W): N 119.956 119.956 121.399 -1.443 RESID 59 (W): HA 4.227 4.227 4.531 -0.304 RESID 59 (W): C 177.529 177.529 178.622 -1.093 RESID 59 (W): CA 59.681 59.681 58.557 1.124 RESID 59 (W): CB 29.092 29.092 29.378 -0.286 RESID 59 (W): H 7.534 7.534 7.472 0.062 RESID 60 (E): N 118.374 118.374 119.103 -0.729 RESID 60 (E): HA 3.890 3.890 4.215 -0.325 RESID 60 (E): C 178.377 178.377 179.312 -0.935 RESID 60 (E): CA 61.081 61.081 59.968 1.113 RESID 60 (E): CB 29.417 29.417 29.489 -0.072 RESID 60 (E): H 7.275 7.275 7.973 -0.698 RESID 61 (E): N 113.896 113.896 117.304 -3.408 RESID 61 (E): HA 4.149 4.149 4.371 -0.222 RESID 61 (E): C 179.320 179.320 178.248 1.072 RESID 61 (E): CA 58.633 58.633 58.150 0.483 RESID 61 (E): CB 29.872 29.872 29.735 0.137 RESID 61 (E): H 8.390 8.390 8.166 0.224 RESID 62 (G): N 106.899 106.899 108.237 -1.338 RESID 62 (G): C 174.585 174.585 176.426 -1.841 RESID 62 (G): CA 47.194 47.194 46.176 1.018 RESID 62 (G): H 7.932 7.932 7.734 0.198 RESID 63 (V): N 120.730 120.730 122.541 -1.811 RESID 63 (V): HA 3.927 3.927 3.880 0.047 RESID 63 (V): C 177.334 177.334 177.415 -0.081 RESID 63 (V): CA 65.419 65.419 65.336 0.083 RESID 63 (V): CB 31.126 31.126 31.567 -0.441 RESID 63 (V): H 8.688 8.688 8.622 0.066 RESID 64 (A): N 117.132 117.132 120.411 -3.279 RESID 64 (A): HA 4.014 4.014 4.311 -0.297 RESID 64 (A): C 177.759 177.759 178.145 -0.386 RESID 64 (A): CA 54.526 54.526 53.783 0.743 RESID 64 (A): CB 18.715 18.715 18.633 0.083 RESID 64 (A): H 7.160 7.160 8.173 -1.013 RESID 65 (Q): N 112.231 112.231 116.254 -4.023 RESID 65 (Q): HA 4.359 4.359 4.368 -0.009 RESID 65 (Q): C 175.568 175.568 175.914 -0.346 RESID 65 (Q): CA 55.459 55.459 56.047 -0.588 RESID 65 (Q): CB 30.028 30.028 29.567 0.461 RESID 65 (Q): H 7.143 7.143 7.870 -0.727 RESID 66 (M): N 122.412 122.412 118.061 4.351 RESID 66 (M): HA 4.788 4.788 4.825 -0.037 RESID 66 (M): C 172.467 172.467 175.161 -2.694 RESID 66 (M): CA 55.118 55.118 54.486 0.632 RESID 66 (M): CB 35.667 35.667 34.836 0.832 RESID 66 (M): H 7.965 7.965 7.483 0.482 RESID 67 (S): N 107.611 107.611 114.188 -6.577 RESID 67 (S): HA 4.833 4.833 4.444 0.389 RESID 67 (S): C 176.275 176.275 174.358 1.917 RESID 67 (S): CA 54.465 54.465 56.010 -1.545 RESID 67 (S): CB 65.982 65.982 64.859 1.123 RESID 67 (S): H 8.182 8.182 8.138 0.044 RESID 68 (V): N 119.266 119.266 120.990 -1.724 RESID 68 (V): HA 3.105 3.105 3.595 -0.490 RESID 68 (V): C 176.390 176.390 176.785 -0.395 RESID 68 (V): CA 67.074 67.074 64.967 2.107 RESID 68 (V): CB 31.503 31.503 30.805 0.699 RESID 68 (V): H 7.650 7.650 8.197 -0.547 RESID 69 (G): N 116.900 116.900 114.132 2.768 RESID 69 (G): C 173.934 173.934 173.755 0.179 RESID 69 (G): CA 44.407 44.407 44.984 -0.577 RESID 69 (G): H 8.855 8.855 8.630 0.225 RESID 70 (Q): N 123.210 123.210 120.616 2.594 RESID 70 (Q): HA 4.035 4.035 4.770 -0.735 RESID 70 (Q): C 173.663 173.663 174.428 -0.765 RESID 70 (Q): CA 55.788 55.788 54.748 1.040 RESID 70 (Q): CB 30.551 30.551 31.446 -0.895 RESID 70 (Q): H 8.607 8.607 7.922 0.685 RESID 71 (R): N 124.586 124.586 126.151 -1.565 RESID 71 (R): HA 5.660 5.660 4.839 0.821 RESID 71 (R): C 175.582 175.582 173.980 1.602 RESID 71 (R): CA 53.936 53.936 54.709 -0.773 RESID 71 (R): CB 33.739 33.739 32.507 1.232 RESID 71 (R): H 8.802 8.802 8.658 0.144 RESID 75 (T): N 121.856 121.856 121.378 0.478 RESID 75 (T): HA 5.052 5.052 4.733 0.319 RESID 75 (T): C 175.079 175.079 173.535 1.544 RESID 75 (T): CA 63.355 63.355 62.698 0.657 RESID 75 (T): CB 68.790 68.790 69.453 -0.662 RESID 75 (T): H 8.884 8.884 8.779 0.105 RESID 76 (I): N 129.859 129.859 128.301 1.558 RESID 76 (I): HA 4.680 4.680 4.798 -0.118 RESID 76 (I): C 173.943 173.943 175.575 -1.632 RESID 76 (I): CA 60.898 60.898 58.281 2.617 RESID 76 (I): CB 41.236 41.236 39.576 1.660 RESID 76 (I): H 9.864 9.864 8.877 0.987 RESID 77 (S): N 123.243 123.243 119.618 3.625 RESID 77 (S): HA 4.732 4.732 5.146 -0.414 RESID 77 (S): C 173.647 173.647 174.067 -0.420 RESID 77 (S): CA 57.726 57.726 55.438 2.288 RESID 77 (S): CB 62.763 62.763 63.735 -0.972 RESID 77 (S): H 8.612 8.612 8.366 0.246 RESID 78 (P): HA 4.488 4.488 4.433 0.056 RESID 78 (P): C 180.133 180.133 177.295 2.838 RESID 78 (P): CA 65.828 65.828 65.162 0.666 RESID 78 (P): CB 30.995 30.995 32.036 -1.041 RESID 79 (D): N 115.934 115.934 116.095 -0.161 RESID 79 (D): HA 4.390 4.390 4.587 -0.197 RESID 79 (D): C 176.810 176.810 177.083 -0.273 RESID 79 (D): CA 56.159 56.159 56.422 -0.264 RESID 79 (D): CB 39.361 39.361 40.866 -1.505 RESID 79 (D): H 8.799 8.799 8.764 0.035 RESID 80 (Y): N 120.969 120.969 118.498 2.471 RESID 80 (Y): HA 4.377 4.377 4.514 -0.137 RESID 80 (Y): C 173.332 173.332 175.958 -2.626 RESID 80 (Y): CA 57.597 57.597 59.458 -1.861 RESID 80 (Y): CB 38.903 38.903 39.970 -1.067 RESID 80 (Y): H 8.116 8.116 7.727 0.389 RESID 81 (A): N 125.669 125.669 122.793 2.876 RESID 81 (A): HA 4.421 4.421 3.997 0.424 RESID 81 (A): C 175.888 175.888 177.253 -1.365 RESID 81 (A): CA 51.701 51.701 54.528 -2.827 RESID 81 (A): CB 19.334 19.334 19.121 0.213 RESID 81 (A): H 7.801 7.801 8.375 -0.574 RESID 82 (Y): N 122.080 122.080 114.792 7.288 RESID 82 (Y): HA 4.566 4.566 4.590 -0.024 RESID 82 (Y): C 176.653 176.653 176.487 0.166 RESID 82 (Y): CA 58.865 58.865 58.486 0.379 RESID 82 (Y): CB 37.995 37.995 41.751 -3.756 RESID 82 (Y): H 9.321 9.321 7.612 1.709 RESID 83 (G): N 108.394 108.394 106.634 1.760 RESID 83 (G): C 175.214 175.214 172.797 2.417 RESID 83 (G): CA 46.827 46.827 45.340 1.487 RESID 83 (G): H 8.535 8.535 7.925 0.610 RESID 84 (A): HA 3.273 3.273 4.245 -0.972 RESID 84 (A): C 177.536 177.536 177.941 -0.405 RESID 84 (A): CA 53.514 53.514 53.582 -0.068 RESID 84 (A): CB 19.318 19.318 19.044 0.274 RESID 85 (T): N 109.341 109.341 113.409 -4.068 RESID 85 (T): HA 4.038 4.038 4.226 -0.188 RESID 85 (T): C 177.149 177.149 175.126 2.023 RESID 85 (T): CA 64.040 64.040 62.237 1.802 RESID 85 (T): CB 69.466 69.466 69.652 -0.186 RESID 85 (T): H 7.927 7.927 7.973 -0.046 RESID 86 (G): N 106.961 106.961 109.502 -2.541 RESID 86 (G): C 171.567 171.567 172.827 -1.260 RESID 86 (G): CA 45.151 45.151 44.516 0.635 RESID 86 (G): H 7.341 7.341 7.656 -0.315 RESID 87 (H): N 121.870 121.870 120.393 1.477 RESID 87 (H): HA 4.967 4.967 4.654 0.313 RESID 87 (H): C 172.750 172.750 173.658 -0.908 RESID 87 (H): CA 53.029 53.029 52.632 0.397 RESID 87 (H): CB 32.349 32.349 30.637 1.712 RESID 87 (H): H 8.799 8.799 8.026 0.773 RESID 88 (P): HA 4.132 4.132 4.296 -0.164 RESID 88 (P): C 176.585 176.585 177.404 -0.819 RESID 88 (P): CA 65.123 65.123 63.675 1.448 RESID 88 (P): CB 31.851 31.851 31.722 0.129 RESID 89 (G): N 113.445 113.445 113.298 0.147 RESID 89 (G): C 174.030 174.030 174.732 -0.702 RESID 89 (G): CA 45.251 45.251 45.131 0.120 RESID 89 (G): H 8.571 8.571 8.691 -0.120 RESID 90 (I): N 118.128 118.128 121.153 -3.025 RESID 90 (I): HA 4.252 4.252 4.213 0.039 RESID 90 (I): C 174.403 174.403 175.911 -1.508 RESID 90 (I): CA 62.855 62.855 62.544 0.311 RESID 90 (I): CB 41.565 41.565 38.995 2.570 RESID 90 (I): H 8.103 8.103 7.640 0.463 RESID 91 (I): N 119.444 119.444 120.369 -0.925 RESID 91 (I): HA 4.506 4.506 4.329 0.177 RESID 91 (I): C 174.345 174.345 173.810 0.535 RESID 91 (I): CA 56.335 56.335 56.988 -0.653 RESID 91 (I): CB 40.719 40.719 36.735 3.984 RESID 91 (I): H 8.241 8.241 7.537 0.704 RESID 92 (P): HA 4.717 4.717 4.690 0.027 RESID 92 (P): CB 31.011 31.011 31.373 -0.362 RESID 93 (P): HA 3.617 3.617 4.307 -0.690 RESID 93 (P): C 175.714 175.714 176.973 -1.259 RESID 93 (P): CA 63.618 63.618 63.091 0.527 RESID 93 (P): CB 33.171 33.171 32.370 0.801 RESID 94 (H): N 115.851 115.851 116.556 -0.705 RESID 94 (H): HA 3.804 3.804 4.164 -0.360 RESID 94 (H): C 173.821 173.821 173.745 0.076 RESID 94 (H): CA 57.145 57.145 57.546 -0.401 RESID 94 (H): CB 27.977 27.977 27.716 0.261 RESID 94 (H): H 7.934 7.934 8.517 -0.583 RESID 95 (A): N 122.072 122.072 120.930 1.142 RESID 95 (A): HA 4.459 4.459 4.644 -0.185 RESID 95 (A): C 177.246 177.246 175.576 1.670 RESID 95 (A): CA 52.728 52.728 50.832 1.896 RESID 95 (A): CB 20.567 20.567 21.738 -1.171 RESID 95 (A): H 7.706 7.706 7.722 -0.016 RESID 96 (T): N 122.875 122.875 119.062 3.813 RESID 96 (T): HA 4.650 4.650 4.405 0.245 RESID 96 (T): C 173.818 173.818 173.937 -0.119 RESID 96 (T): CA 63.778 63.778 63.634 0.144 RESID 96 (T): CB 69.588 69.588 69.633 -0.045 RESID 96 (T): H 8.448 8.448 8.231 0.217 RESID 97 (L): N 124.809 124.809 124.433 0.376 RESID 97 (L): HA 5.110 5.110 4.737 0.373 RESID 97 (L): C 175.041 175.041 175.449 -0.408 RESID 97 (L): CA 52.832 52.832 53.952 -1.120 RESID 97 (L): CB 46.391 46.391 45.594 0.797 RESID 97 (L): H 8.725 8.725 8.974 -0.249 RESID 98 (V): N 121.081 121.081 118.569 2.512 RESID 98 (V): HA 5.215 5.215 4.519 0.696 RESID 98 (V): C 175.150 175.150 174.468 0.682 RESID 98 (V): CA 60.662 60.662 61.459 -0.797 RESID 98 (V): CB 34.355 34.355 33.990 0.365 RESID 98 (V): H 8.692 8.692 8.504 0.188 RESID 99 (F): N 123.638 123.638 125.604 -1.966 RESID 99 (F): HA 5.754 5.754 5.637 0.117 RESID 99 (F): C 174.328 174.328 174.048 0.280 RESID 99 (F): CA 55.196 55.196 56.409 -1.213 RESID 99 (F): CB 43.396 43.396 43.518 -0.122 RESID 99 (F): H 9.724 9.724 9.253 0.471 RESID 100 (D): N 124.358 124.358 124.420 -0.062 RESID 100 (D): HA 5.164 5.164 5.061 0.103 RESID 100 (D): C 176.946 176.946 175.413 1.533 RESID 100 (D): CA 52.778 52.778 53.387 -0.609 RESID 100 (D): CB 42.320 42.320 43.297 -0.977 RESID 100 (D): H 8.775 8.775 8.572 0.203 RESID 101 (V): N 126.428 126.428 120.465 5.963 RESID 101 (V): HA 5.057 5.057 5.487 -0.430 RESID 101 (V): C 172.620 172.620 173.982 -1.362 RESID 101 (V): CA 61.041 61.041 59.270 1.770 RESID 101 (V): CB 35.481 35.481 34.904 0.577 RESID 101 (V): H 9.513 9.513 7.690 1.823 RESID 102 (E): N 128.393 128.393 121.050 7.343 RESID 102 (E): HA 5.392 5.392 4.903 0.489 RESID 102 (E): C 175.174 175.174 175.094 0.080 RESID 102 (E): CA 53.979 53.979 53.853 0.126 RESID 102 (E): CB 33.852 33.852 32.803 1.048 RESID 102 (E): H 9.285 9.285 8.178 1.107 RESID 103 (L): N 128.290 128.290 125.681 2.609 RESID 103 (L): HA 4.671 4.671 4.322 0.349 RESID 103 (L): C 174.266 174.266 175.865 -1.599 RESID 103 (L): CA 54.356 54.356 54.690 -0.334 RESID 103 (L): CB 41.465 41.465 40.536 0.929 RESID 103 (L): H 8.613 8.613 8.788 -0.175 N HA C CA CB H RESID -1 (S): -1.455 0.045 -0.147 -0.129 0.132 0.089 RESID 0 (M): 3.168 0.126 0.684 -1.044 1.314 0.643 RESID 1 (G): 0.605 ----- -0.388 1.135 ----- 0.130 RESID 2 (V): -0.686 -0.203 -0.891 -0.649 0.627 0.293 RESID 3 (Q): -2.071 0.020 0.140 -0.343 0.603 0.420 RESID 4 (V): 0.260 0.190 0.070 0.374 0.501 0.186 RESID 5 (E): 0.869 0.130 0.193 -0.113 1.830 0.308 RESID 6 (T): 4.179 -0.319 -0.482 3.354 -0.418 0.518 RESID 7 (I): 1.805 -0.222 -0.450 1.358 0.159 0.287 RESID 8 (S): -0.757 0.036 -0.432 0.843 -0.173 0.303 RESID 9 (P): ----- -0.280 0.981 1.091 0.323 ----- RESID 10 (G): -4.554 ----- 0.077 -0.883 ----- 0.345 RESID 11 (D): -2.101 -0.348 0.940 -1.245 -2.777 -0.053 RESID 12 (G): 1.526 ----- -0.917 -0.354 ----- 0.562 RESID 13 (R): 1.289 0.030 0.185 1.128 2.732 0.524 RESID 14 (T): 7.025 -0.422 -0.408 0.387 -2.471 2.561 RESID 15 (F): -1.423 0.201 -0.433 -0.591 0.425 -0.517 RESID 19 (G): -0.138 ----- 0.767 -0.422 ----- 0.176 RESID 20 (Q): -1.190 -0.136 0.345 2.766 0.929 0.075 RESID 21 (T): 3.655 -0.391 -0.849 1.150 -0.732 0.309 RESID 22 (C): 1.338 -0.409 -1.471 0.311 -0.599 0.261 RESID 23 (V): -4.255 0.279 0.983 -1.043 -0.265 -0.790 RESID 24 (V): -2.595 0.887 1.203 -1.748 -0.357 0.911 RESID 25 (H): -3.534 0.835 2.371 -1.210 3.394 0.184 RESID 26 (Y): -4.187 0.904 -0.815 0.874 3.784 1.476 RESID 27 (T): 1.430 -0.252 -1.073 1.369 1.924 0.071 RESID 28 (G): 1.870 ----- -0.369 2.201 ----- 0.070 RESID 29 (M): 1.336 0.657 -0.065 0.048 1.290 0.397 RESID 30 (L): -4.558 0.534 0.542 -1.785 -1.000 -0.383 RESID 31 (E): -0.285 -0.194 -0.865 0.502 0.139 0.004 RESID 32 (D): -0.041 -0.301 1.320 -0.720 -1.312 -0.387 RESID 37 (D): -3.815 -0.019 0.796 -0.303 0.649 -0.896 RESID 38 (S): -2.931 -0.230 0.638 -0.147 -0.698 -0.337 RESID 39 (S): 4.134 -0.133 0.965 1.190 -1.073 -0.054 RESID 40 (R): 4.046 -0.760 1.480 0.286 -0.886 -0.132 RESID 41 (D): -2.248 -0.144 -0.423 -0.396 -0.238 -1.478 RESID 42 (R): -2.029 0.040 -0.279 0.262 1.197 -0.996 RESID 49 (M): 2.833 -0.314 1.475 -0.075 -1.741 0.646 RESID 50 (L): 8.146 -0.505 -0.166 3.060 0.247 0.797 RESID 54 (E): -2.275 -0.060 0.323 -0.340 0.696 0.533 RESID 55 (V): -4.936 0.103 0.668 -1.937 1.514 -0.451 RESID 56 (I): -2.200 -0.258 1.038 1.434 0.193 0.013 RESID 57 (R): 0.898 0.041 0.861 0.184 0.430 0.172 RESID 58 (G): 2.107 ----- -0.255 0.915 ----- 1.711 RESID 59 (W): -1.443 -0.304 -1.093 1.124 -0.286 0.062 RESID 60 (E): -0.729 -0.325 -0.935 1.113 -0.072 -0.698 RESID 61 (E): -3.408 -0.222 1.072 0.483 0.137 0.224 RESID 62 (G): -1.338 ----- -1.841 1.018 ----- 0.198 RESID 63 (V): -1.811 0.047 -0.081 0.083 -0.441 0.066 RESID 64 (A): -3.279 -0.297 -0.386 0.743 0.083 -1.013 RESID 65 (Q): -4.023 -0.009 -0.346 -0.588 0.461 -0.727 RESID 66 (M): 4.351 -0.037 -2.694 0.632 0.832 0.482 RESID 67 (S): -6.577 0.389 1.917 -1.545 1.123 0.044 RESID 68 (V): -1.724 -0.490 -0.395 2.107 0.699 -0.547 RESID 69 (G): 2.768 ----- 0.179 -0.577 ----- 0.225 RESID 70 (Q): 2.594 -0.735 -0.765 1.040 -0.895 0.685 RESID 71 (R): -1.565 0.821 1.602 -0.773 1.232 0.144 RESID 75 (T): 0.478 0.319 1.544 0.657 -0.662 0.105 RESID 76 (I): 1.558 -0.118 -1.632 2.617 1.660 0.987 RESID 77 (S): 3.625 -0.414 -0.420 2.288 -0.972 0.246 RESID 78 (P): ----- 0.056 2.838 0.666 -1.041 ----- RESID 79 (D): -0.161 -0.197 -0.273 -0.264 -1.505 0.035 RESID 80 (Y): 2.471 -0.137 -2.626 -1.861 -1.067 0.389 RESID 81 (A): 2.876 0.424 -1.365 -2.827 0.213 -0.574 RESID 82 (Y): 7.288 -0.024 0.166 0.379 -3.756 1.709 RESID 83 (G): 1.760 ----- 2.417 1.487 ----- 0.610 RESID 84 (A): ----- -0.972 -0.405 -0.068 0.274 ----- RESID 85 (T): -4.068 -0.188 2.023 1.802 -0.186 -0.046 RESID 86 (G): -2.541 ----- -1.260 0.635 ----- -0.315 RESID 87 (H): 1.477 0.313 -0.908 0.397 1.712 0.773 RESID 88 (P): ----- -0.164 -0.819 1.448 0.129 ----- RESID 89 (G): 0.147 ----- -0.702 0.120 ----- -0.120 RESID 90 (I): -3.025 0.039 -1.508 0.311 2.570 0.463 RESID 91 (I): -0.925 0.177 0.535 -0.653 3.984 0.704 RESID 92 (P): ----- 0.027 ----- ----- -0.362 ----- RESID 93 (P): ----- -0.690 -1.259 0.527 0.801 ----- RESID 94 (H): -0.705 -0.360 0.076 -0.401 0.261 -0.583 RESID 95 (A): 1.142 -0.185 1.670 1.896 -1.171 -0.016 RESID 96 (T): 3.813 0.245 -0.119 0.144 -0.045 0.217 RESID 97 (L): 0.376 0.373 -0.408 -1.120 0.797 -0.249 RESID 98 (V): 2.512 0.696 0.682 -0.797 0.365 0.188 RESID 99 (F): -1.966 0.117 0.280 -1.213 -0.122 0.471 RESID 100 (D): -0.062 0.103 1.533 -0.609 -0.977 0.203 RESID 101 (V): 5.963 -0.430 -1.362 1.770 0.577 1.823 RESID 102 (E): 7.343 0.489 0.080 0.126 1.048 1.107 RESID 103 (L): 2.609 0.349 -1.599 -0.334 0.929 -0.175 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 80 Average Difference: -0.176 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 98 Average Difference: 0.045 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 86 Average Difference: -0.007 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 86 Average Difference: -0.273 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.329 ppm Count: 76 Average Difference: -0.212 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 80 Average Difference: -0.195 +/- 0.651 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.878 -0.393 RESID -2 (P): C 176.570 176.570 177.167 -0.597 RESID -2 (P): CA 63.243 63.243 62.291 0.952 RESID -2 (P): CB 32.290 32.290 34.143 -1.853 RESID -1 (S): N 116.659 116.659 114.498 2.161 RESID -1 (S): HA 4.422 4.422 4.504 -0.082 RESID -1 (S): C 174.384 174.384 174.710 -0.326 RESID -1 (S): CA 58.230 58.230 59.328 -1.098 RESID -1 (S): CB 63.838 63.838 63.699 0.139 RESID -1 (S): H 8.542 8.542 8.357 0.185 RESID 0 (M): N 122.115 122.115 120.002 2.113 RESID 0 (M): HA 4.441 4.441 4.609 -0.168 RESID 0 (M): C 176.182 176.182 176.554 -0.372 RESID 0 (M): CA 55.346 55.346 54.365 0.981 RESID 0 (M): CB 33.248 33.248 33.886 -0.638 RESID 0 (M): H 8.356 8.356 7.790 0.566 RESID 1 (G): N 110.724 110.724 108.550 2.174 RESID 1 (G): C 172.468 172.468 172.998 -0.530 RESID 1 (G): CA 45.585 45.585 44.924 0.661 RESID 1 (G): H 8.157 8.157 8.440 -0.283 RESID 2 (V): N 117.765 117.765 119.359 -1.594 RESID 2 (V): HA 4.889 4.889 5.215 -0.326 RESID 2 (V): C 173.396 173.396 174.453 -1.057 RESID 2 (V): CA 59.731 59.731 59.339 0.392 RESID 2 (V): CB 34.600 34.600 33.412 1.188 RESID 2 (V): H 7.471 7.471 7.216 0.255 RESID 3 (Q): N 126.962 126.962 128.099 -1.137 RESID 3 (Q): HA 4.686 4.686 4.688 -0.002 RESID 3 (Q): C 174.658 174.658 174.144 0.514 RESID 3 (Q): CA 54.379 54.379 53.497 0.882 RESID 3 (Q): CB 31.669 31.669 31.609 0.060 RESID 3 (Q): H 8.514 8.514 8.405 0.109 RESID 4 (V): N 125.396 125.396 123.566 1.830 RESID 4 (V): HA 4.520 4.520 4.344 0.176 RESID 4 (V): C 175.411 175.411 175.177 0.234 RESID 4 (V): CA 61.993 61.993 61.816 0.177 RESID 4 (V): CB 33.355 33.355 34.128 -0.773 RESID 4 (V): H 8.823 8.823 8.464 0.359 RESID 5 (E): N 128.706 128.706 128.384 0.322 RESID 5 (E): HA 4.782 4.782 4.674 0.108 RESID 5 (E): C 175.830 175.830 175.715 0.115 RESID 5 (E): CA 54.451 54.451 54.584 -0.133 RESID 5 (E): CB 32.818 32.818 31.220 1.598 RESID 5 (E): H 9.024 9.024 8.657 0.367 RESID 6 (T): N 124.408 124.408 120.615 3.793 RESID 6 (T): HA 3.898 3.898 4.201 -0.303 RESID 6 (T): C 173.675 173.675 174.176 -0.501 RESID 6 (T): CA 66.715 66.715 63.490 3.225 RESID 6 (T): CB 68.934 68.934 69.272 -0.338 RESID 6 (T): H 9.173 9.173 8.689 0.484 RESID 7 (I): N 129.476 129.476 127.393 2.083 RESID 7 (I): HA 4.071 4.071 4.298 -0.227 RESID 7 (I): C 175.768 175.768 176.335 -0.567 RESID 7 (I): CA 63.285 63.285 61.934 1.351 RESID 7 (I): CB 39.659 39.659 39.477 0.182 RESID 7 (I): H 9.329 9.329 9.107 0.222 RESID 8 (S): N 114.774 114.774 115.730 -0.956 RESID 8 (S): HA 4.987 4.987 4.953 0.034 RESID 8 (S): C 171.895 171.895 172.203 -0.308 RESID 8 (S): CA 55.577 55.577 55.058 0.519 RESID 8 (S): CB 64.384 64.384 64.818 -0.434 RESID 8 (S): H 8.300 8.300 8.066 0.234 RESID 9 (P): HA 4.331 4.331 4.611 -0.280 RESID 9 (P): C 177.628 177.628 176.553 1.075 RESID 9 (P): CA 63.646 63.646 62.554 1.092 RESID 9 (P): CB 32.910 32.910 32.289 0.621 RESID 10 (G): N 107.910 107.910 112.390 -4.480 RESID 10 (G): C 174.203 174.203 174.144 0.059 RESID 10 (G): CA 44.176 44.176 45.025 -0.849 RESID 10 (G): H 8.464 8.464 8.135 0.329 RESID 11 (D): N 118.911 118.911 121.411 -2.500 RESID 11 (D): HA 4.289 4.289 4.548 -0.259 RESID 11 (D): C 178.317 178.317 177.386 0.931 RESID 11 (D): CA 54.629 54.629 55.267 -0.638 RESID 11 (D): CB 39.382 39.382 41.998 -2.616 RESID 11 (D): H 8.049 8.049 7.983 0.066 RESID 12 (G): N 108.262 108.262 107.378 0.884 RESID 12 (G): C 173.279 173.279 174.432 -1.153 RESID 12 (G): CA 46.049 46.049 45.907 0.142 RESID 12 (G): H 8.719 8.719 8.108 0.611 RESID 13 (R): N 117.671 117.671 116.933 0.738 RESID 13 (R): HA 4.709 4.709 4.659 0.050 RESID 13 (R): C 175.038 175.038 174.886 0.152 RESID 13 (R): CA 56.794 56.794 55.757 1.037 RESID 13 (R): CB 34.416 34.416 31.587 2.829 RESID 13 (R): H 8.539 8.539 8.034 0.505 RESID 14 (T): N 125.323 125.323 118.418 6.905 RESID 14 (T): HA 4.205 4.205 4.636 -0.431 RESID 14 (T): C 172.353 172.353 172.779 -0.426 RESID 14 (T): CA 62.060 62.060 61.875 0.185 RESID 14 (T): CB 66.395 66.395 68.909 -2.514 RESID 14 (T): H 10.197 10.197 7.625 2.572 RESID 15 (F): N 124.865 124.865 126.500 -1.635 RESID 15 (F): HA 5.232 5.232 5.128 0.104 RESID 15 (F): C 174.388 174.388 174.761 -0.373 RESID 15 (F): CA 54.495 54.495 55.202 -0.707 RESID 15 (F): CB 39.883 39.883 39.801 0.082 RESID 15 (F): H 8.086 8.086 8.646 -0.560 RESID 19 (G): N 112.901 112.901 112.480 0.421 RESID 19 (G): C 174.204 174.204 173.241 0.963 RESID 19 (G): CA 44.943 44.943 44.869 0.074 RESID 19 (G): H 8.682 8.682 8.359 0.323 RESID 20 (Q): N 118.698 118.698 119.526 -0.828 RESID 20 (Q): HA 4.497 4.497 4.565 -0.068 RESID 20 (Q): C 174.974 174.974 174.633 0.341 RESID 20 (Q): CA 56.335 56.335 54.143 2.192 RESID 20 (Q): CB 30.891 30.891 29.701 1.190 RESID 20 (Q): H 8.103 8.103 7.738 0.365 RESID 21 (T): N 119.715 119.715 116.273 3.442 RESID 21 (T): HA 4.457 4.457 4.749 -0.292 RESID 21 (T): C 173.797 173.797 174.164 -0.367 RESID 21 (T): CA 63.067 63.067 62.182 0.885 RESID 21 (T): CB 68.825 68.825 69.706 -0.881 RESID 21 (T): H 8.729 8.729 8.502 0.227 RESID 22 (C): N 126.008 126.008 124.136 1.872 RESID 22 (C): HA 4.269 4.269 4.719 -0.450 RESID 22 (C): C 172.458 172.458 173.291 -0.833 RESID 22 (C): CA 58.011 58.011 56.684 1.327 RESID 22 (C): CB 28.794 28.794 28.855 -0.061 RESID 22 (C): H 8.826 8.826 8.519 0.307 RESID 23 (V): N 123.456 123.456 130.180 -6.724 RESID 23 (V): HA 4.595 4.595 4.360 0.235 RESID 23 (V): C 175.899 175.899 174.806 1.093 RESID 23 (V): CA 61.411 61.411 62.438 -1.027 RESID 23 (V): CB 31.277 31.277 31.576 -0.299 RESID 23 (V): H 8.063 8.063 8.773 -0.710 RESID 24 (V): N 118.126 118.126 121.233 -3.107 RESID 24 (V): HA 5.852 5.852 5.008 0.844 RESID 24 (V): C 175.589 175.589 174.227 1.362 RESID 24 (V): CA 57.962 57.962 59.287 -1.325 RESID 24 (V): CB 35.885 35.885 35.639 0.246 RESID 24 (V): H 9.620 9.620 8.833 0.787 RESID 25 (H): N 118.824 118.824 123.054 -4.230 RESID 25 (H): HA 5.865 5.865 5.067 0.798 RESID 25 (H): C 176.663 176.663 174.728 1.935 RESID 25 (H): CA 54.463 54.463 55.451 -0.988 RESID 25 (H): CB 35.454 35.454 31.726 3.728 RESID 25 (H): H 8.579 8.579 8.260 0.319 RESID 26 (Y): N 118.524 118.524 123.270 -4.746 RESID 26 (Y): HA 6.441 6.441 5.632 0.809 RESID 26 (Y): C 173.864 173.864 174.855 -0.991 RESID 26 (Y): CA 55.934 55.934 55.085 0.849 RESID 26 (Y): CB 44.380 44.380 41.217 3.163 RESID 26 (Y): H 9.937 9.937 9.091 0.846 RESID 27 (T): N 117.098 117.098 115.880 1.218 RESID 27 (T): HA 4.482 4.482 4.677 -0.195 RESID 27 (T): C 172.648 172.648 173.694 -1.046 RESID 27 (T): CA 63.163 63.163 61.927 1.236 RESID 27 (T): CB 72.324 72.324 70.646 1.678 RESID 27 (T): H 8.716 8.716 8.634 0.082 RESID 28 (G): N 115.590 115.590 113.719 1.871 RESID 28 (G): C 171.083 171.083 171.359 -0.276 RESID 28 (G): CA 45.419 45.419 43.404 2.015 RESID 28 (G): H 9.316 9.316 9.277 0.039 RESID 29 (M): N 125.723 125.723 124.501 1.222 RESID 29 (M): HA 5.251 5.251 4.608 0.643 RESID 29 (M): C 175.508 175.508 175.585 -0.077 RESID 29 (M): CA 54.221 54.221 54.153 0.068 RESID 29 (M): CB 37.913 37.913 36.604 1.309 RESID 29 (M): H 9.192 9.192 8.810 0.382 RESID 30 (L): N 119.150 119.150 123.720 -4.570 RESID 30 (L): HA 4.772 4.772 4.235 0.537 RESID 30 (L): C 179.278 179.278 178.724 0.554 RESID 30 (L): CA 54.169 54.169 55.975 -1.806 RESID 30 (L): CB 41.634 41.634 42.616 -0.982 RESID 30 (L): H 8.433 8.433 8.826 -0.393 RESID 31 (E): N 120.636 120.636 121.023 -0.387 RESID 31 (E): HA 3.816 3.816 4.008 -0.192 RESID 31 (E): C 176.568 176.568 177.395 -0.827 RESID 31 (E): CA 59.788 59.788 59.213 0.575 RESID 31 (E): CB 29.883 29.883 29.698 0.185 RESID 31 (E): H 9.110 9.110 9.015 0.095 RESID 32 (D): N 115.429 115.429 115.251 0.178 RESID 32 (D): HA 4.420 4.420 4.701 -0.281 RESID 32 (D): C 177.209 177.209 176.269 0.940 RESID 32 (D): CA 53.556 53.556 54.425 -0.869 RESID 32 (D): CB 40.030 40.030 41.546 -1.516 RESID 32 (D): H 7.826 7.826 8.298 -0.472 RESID 37 (D): N 118.871 118.871 122.136 -3.265 RESID 37 (D): HA 4.827 4.827 4.954 -0.127 RESID 37 (D): C 174.807 174.807 173.869 0.938 RESID 37 (D): CA 54.739 54.739 54.836 -0.097 RESID 37 (D): CB 44.386 44.386 44.277 0.109 RESID 37 (D): H 6.765 6.765 7.747 -0.982 RESID 38 (S): N 118.532 118.532 120.706 -2.174 RESID 38 (S): HA 4.581 4.581 4.918 -0.337 RESID 38 (S): C 174.967 174.967 175.174 -0.207 RESID 38 (S): CA 57.033 57.033 57.249 -0.216 RESID 38 (S): CB 64.862 64.862 65.464 -0.602 RESID 38 (S): H 8.196 8.196 8.362 -0.166 RESID 39 (S): N 124.920 124.920 120.358 4.562 RESID 39 (S): HA 4.131 4.131 4.402 -0.271 RESID 39 (S): C 177.101 177.101 176.497 0.604 RESID 39 (S): CA 61.690 61.690 60.365 1.325 RESID 39 (S): CB 61.632 61.632 63.338 -1.706 RESID 39 (S): H 7.872 7.872 7.996 -0.124 RESID 40 (R): N 124.309 124.309 121.017 3.292 RESID 40 (R): HA 3.607 3.607 4.305 -0.698 RESID 40 (R): C 179.844 179.844 178.233 1.611 RESID 40 (R): CA 58.859 58.859 58.652 0.207 RESID 40 (R): CB 28.763 28.763 29.506 -0.743 RESID 40 (R): H 7.617 7.617 7.819 -0.202 RESID 41 (D): N 118.394 118.394 120.506 -2.112 RESID 41 (D): HA 4.314 4.314 4.462 -0.148 RESID 41 (D): C 176.750 176.750 177.158 -0.408 RESID 41 (D): CA 56.536 56.536 56.962 -0.426 RESID 41 (D): CB 40.095 40.095 40.354 -0.259 RESID 41 (D): H 7.079 7.079 8.543 -1.464 RESID 42 (R): N 115.037 115.037 117.062 -2.025 RESID 42 (R): HA 4.431 4.431 4.398 0.033 RESID 42 (R): C 175.430 175.430 175.712 -0.282 RESID 42 (R): CA 56.099 56.099 55.828 0.272 RESID 42 (R): CB 31.577 31.577 30.452 1.125 RESID 42 (R): H 6.859 6.859 7.788 -0.929 RESID 49 (M): N 123.105 123.105 120.363 2.742 RESID 49 (M): HA 4.681 4.681 4.995 -0.314 RESID 49 (M): C 176.492 176.492 175.054 1.438 RESID 49 (M): CA 54.487 54.487 54.582 -0.095 RESID 49 (M): CB 33.755 33.755 35.395 -1.640 RESID 49 (M): H 9.261 9.261 8.637 0.624 RESID 50 (L): N 131.689 131.689 123.629 8.060 RESID 50 (L): HA 4.210 4.210 4.728 -0.518 RESID 50 (L): C 177.825 177.825 178.000 -0.175 RESID 50 (L): CA 57.249 57.249 54.206 3.043 RESID 50 (L): CB 41.752 41.752 41.493 0.259 RESID 50 (L): H 8.633 8.633 7.809 0.824 RESID 54 (E): N 117.417 117.417 119.692 -2.275 RESID 54 (E): HA 4.220 4.220 4.275 -0.055 RESID 54 (E): C 176.221 176.221 175.917 0.304 RESID 54 (E): CA 57.447 57.447 57.797 -0.350 RESID 54 (E): CB 31.200 31.200 30.484 0.716 RESID 54 (E): H 9.389 9.389 8.858 0.531 RESID 55 (V): N 108.426 108.426 113.358 -4.932 RESID 55 (V): HA 4.314 4.314 4.220 0.094 RESID 55 (V): C 175.226 175.226 174.578 0.648 RESID 55 (V): CA 57.461 57.461 59.416 -1.956 RESID 55 (V): CB 35.557 35.557 34.052 1.505 RESID 55 (V): H 6.820 6.820 7.273 -0.453 RESID 56 (I): N 111.618 111.618 113.817 -2.199 RESID 56 (I): HA 3.853 3.853 4.115 -0.262 RESID 56 (I): C 177.344 177.344 176.307 1.037 RESID 56 (I): CA 61.975 61.975 60.549 1.426 RESID 56 (I): CB 38.342 38.342 38.135 0.207 RESID 56 (I): H 7.404 7.404 7.396 0.008 RESID 57 (R): N 124.436 124.436 123.697 0.739 RESID 57 (R): HA 4.063 4.063 4.025 0.038 RESID 57 (R): C 179.428 179.428 178.559 0.869 RESID 57 (R): CA 59.838 59.838 59.694 0.144 RESID 57 (R): CB 30.630 30.630 30.217 0.413 RESID 57 (R): H 8.631 8.631 8.482 0.149 RESID 58 (G): N 107.151 107.151 105.043 2.108 RESID 58 (G): C 175.210 175.210 175.457 -0.247 RESID 58 (G): CA 47.621 47.621 46.680 0.941 RESID 58 (G): H 9.688 9.688 7.981 1.707 RESID 59 (W): N 119.956 119.956 121.414 -1.458 RESID 59 (W): HA 4.227 4.227 4.522 -0.295 RESID 59 (W): C 177.529 177.529 178.624 -1.095 RESID 59 (W): CA 59.681 59.681 58.565 1.116 RESID 59 (W): CB 29.092 29.092 29.369 -0.277 RESID 59 (W): H 7.534 7.534 7.488 0.046 RESID 60 (E): N 118.374 118.374 118.958 -0.584 RESID 60 (E): HA 3.890 3.890 4.197 -0.307 RESID 60 (E): C 178.377 178.377 179.309 -0.932 RESID 60 (E): CA 61.081 61.081 59.968 1.113 RESID 60 (E): CB 29.417 29.417 29.519 -0.102 RESID 60 (E): H 7.275 7.275 8.025 -0.750 RESID 61 (E): N 113.896 113.896 117.784 -3.888 RESID 61 (E): HA 4.149 4.149 4.337 -0.188 RESID 61 (E): C 179.320 179.320 178.309 1.011 RESID 61 (E): CA 58.633 58.633 57.718 0.916 RESID 61 (E): CB 29.872 29.872 29.886 -0.014 RESID 61 (E): H 8.390 8.390 8.203 0.187 RESID 62 (G): N 106.899 106.899 108.283 -1.384 RESID 62 (G): C 174.585 174.585 176.106 -1.521 RESID 62 (G): CA 47.194 47.194 46.341 0.853 RESID 62 (G): H 7.932 7.932 7.754 0.178 RESID 63 (V): N 120.730 120.730 122.506 -1.776 RESID 63 (V): HA 3.927 3.927 3.871 0.056 RESID 63 (V): C 177.334 177.334 177.366 -0.032 RESID 63 (V): CA 65.419 65.419 65.339 0.080 RESID 63 (V): CB 31.126 31.126 31.583 -0.457 RESID 63 (V): H 8.688 8.688 8.608 0.080 RESID 64 (A): N 117.132 117.132 120.372 -3.240 RESID 64 (A): HA 4.014 4.014 4.314 -0.300 RESID 64 (A): C 177.759 177.759 178.139 -0.380 RESID 64 (A): CA 54.526 54.526 53.748 0.778 RESID 64 (A): CB 18.715 18.715 18.637 0.078 RESID 64 (A): H 7.160 7.160 8.174 -1.014 RESID 65 (Q): N 112.231 112.231 116.333 -4.102 RESID 65 (Q): HA 4.359 4.359 4.393 -0.034 RESID 65 (Q): C 175.568 175.568 175.826 -0.258 RESID 65 (Q): CA 55.459 55.459 55.984 -0.525 RESID 65 (Q): CB 30.028 30.028 29.512 0.516 RESID 65 (Q): H 7.143 7.143 7.846 -0.703 RESID 66 (M): N 122.412 122.412 118.590 3.822 RESID 66 (M): HA 4.788 4.788 4.797 -0.009 RESID 66 (M): C 172.467 172.467 174.758 -2.291 RESID 66 (M): CA 55.118 55.118 54.235 0.883 RESID 66 (M): CB 35.667 35.667 35.186 0.481 RESID 66 (M): H 7.965 7.965 7.507 0.458 RESID 67 (S): N 107.611 107.611 114.246 -6.635 RESID 67 (S): HA 4.833 4.833 4.475 0.358 RESID 67 (S): C 176.275 176.275 174.576 1.699 RESID 67 (S): CA 54.465 54.465 55.792 -1.327 RESID 67 (S): CB 65.982 65.982 64.959 1.023 RESID 67 (S): H 8.182 8.182 8.178 0.004 RESID 68 (V): N 119.266 119.266 122.103 -2.837 RESID 68 (V): HA 3.105 3.105 3.529 -0.424 RESID 68 (V): C 176.390 176.390 176.709 -0.319 RESID 68 (V): CA 67.074 67.074 65.283 1.791 RESID 68 (V): CB 31.503 31.503 29.888 1.615 RESID 68 (V): H 7.650 7.650 8.553 -0.903 RESID 69 (G): N 116.900 116.900 114.462 2.438 RESID 69 (G): C 173.934 173.934 173.744 0.190 RESID 69 (G): CA 44.407 44.407 44.904 -0.497 RESID 69 (G): H 8.855 8.855 8.766 0.089 RESID 70 (Q): N 123.210 123.210 120.613 2.597 RESID 70 (Q): HA 4.035 4.035 4.784 -0.749 RESID 70 (Q): C 173.663 173.663 174.361 -0.698 RESID 70 (Q): CA 55.788 55.788 54.678 1.110 RESID 70 (Q): CB 30.551 30.551 31.541 -0.990 RESID 70 (Q): H 8.607 8.607 8.019 0.588 RESID 71 (R): N 124.586 124.586 125.458 -0.872 RESID 71 (R): HA 5.660 5.660 4.863 0.797 RESID 71 (R): C 175.582 175.582 173.982 1.600 RESID 71 (R): CA 53.936 53.936 54.708 -0.772 RESID 71 (R): CB 33.739 33.739 32.563 1.176 RESID 71 (R): H 8.802 8.802 8.698 0.104 RESID 75 (T): N 121.856 121.856 121.481 0.375 RESID 75 (T): HA 5.052 5.052 4.763 0.289 RESID 75 (T): C 175.079 175.079 173.497 1.582 RESID 75 (T): CA 63.355 63.355 62.429 0.926 RESID 75 (T): CB 68.790 68.790 69.108 -0.317 RESID 75 (T): H 8.884 8.884 9.033 -0.149 RESID 76 (I): N 129.859 129.859 128.203 1.656 RESID 76 (I): HA 4.680 4.680 4.613 0.067 RESID 76 (I): C 173.943 173.943 175.416 -1.473 RESID 76 (I): CA 60.898 60.898 58.489 2.409 RESID 76 (I): CB 41.236 41.236 39.562 1.675 RESID 76 (I): H 9.864 9.864 8.716 1.148 RESID 77 (S): N 123.243 123.243 120.159 3.084 RESID 77 (S): HA 4.732 4.732 5.092 -0.360 RESID 77 (S): C 173.647 173.647 174.202 -0.555 RESID 77 (S): CA 57.726 57.726 55.042 2.684 RESID 77 (S): CB 62.763 62.763 63.694 -0.931 RESID 77 (S): H 8.612 8.612 8.668 -0.056 RESID 78 (P): HA 4.488 4.488 4.373 0.115 RESID 78 (P): C 180.133 180.133 177.033 3.100 RESID 78 (P): CA 65.828 65.828 65.068 0.760 RESID 78 (P): CB 30.995 30.995 32.028 -1.033 RESID 79 (D): N 115.934 115.934 115.930 0.004 RESID 79 (D): HA 4.390 4.390 4.558 -0.168 RESID 79 (D): C 176.810 176.810 177.395 -0.585 RESID 79 (D): CA 56.159 56.159 56.544 -0.385 RESID 79 (D): CB 39.361 39.361 41.000 -1.639 RESID 79 (D): H 8.799 8.799 8.703 0.096 RESID 80 (Y): N 120.969 120.969 118.873 2.096 RESID 80 (Y): HA 4.377 4.377 4.464 -0.087 RESID 80 (Y): C 173.332 173.332 176.592 -3.260 RESID 80 (Y): CA 57.597 57.597 59.648 -2.051 RESID 80 (Y): CB 38.903 38.903 39.590 -0.687 RESID 80 (Y): H 8.116 8.116 7.775 0.341 RESID 81 (A): N 125.669 125.669 122.990 2.679 RESID 81 (A): HA 4.421 4.421 4.008 0.413 RESID 81 (A): C 175.888 175.888 177.345 -1.457 RESID 81 (A): CA 51.701 51.701 54.566 -2.865 RESID 81 (A): CB 19.334 19.334 19.166 0.168 RESID 81 (A): H 7.801 7.801 8.380 -0.579 RESID 82 (Y): N 122.080 122.080 114.702 7.378 RESID 82 (Y): HA 4.566 4.566 4.581 -0.015 RESID 82 (Y): C 176.653 176.653 176.465 0.188 RESID 82 (Y): CA 58.865 58.865 58.356 0.509 RESID 82 (Y): CB 37.995 37.995 41.830 -3.835 RESID 82 (Y): H 9.321 9.321 7.603 1.718 RESID 83 (G): N 108.394 108.394 106.607 1.787 RESID 83 (G): C 175.214 175.214 172.773 2.441 RESID 83 (G): CA 46.827 46.827 45.324 1.503 RESID 83 (G): H 8.535 8.535 7.936 0.599 RESID 84 (A): HA 3.273 3.273 4.256 -0.983 RESID 84 (A): C 177.536 177.536 177.712 -0.176 RESID 84 (A): CA 53.514 53.514 53.581 -0.067 RESID 84 (A): CB 19.318 19.318 19.112 0.206 RESID 85 (T): N 109.341 109.341 113.372 -4.031 RESID 85 (T): HA 4.038 4.038 4.238 -0.200 RESID 85 (T): C 177.149 177.149 175.446 1.703 RESID 85 (T): CA 64.040 64.040 62.517 1.523 RESID 85 (T): CB 69.466 69.466 69.594 -0.128 RESID 85 (T): H 7.927 7.927 7.985 -0.058 RESID 86 (G): N 106.961 106.961 109.249 -2.288 RESID 86 (G): C 171.567 171.567 172.992 -1.425 RESID 86 (G): CA 45.151 45.151 44.593 0.558 RESID 86 (G): H 7.341 7.341 7.718 -0.377 RESID 87 (H): N 121.870 121.870 120.473 1.397 RESID 87 (H): HA 4.967 4.967 4.658 0.309 RESID 87 (H): C 172.750 172.750 173.648 -0.898 RESID 87 (H): CA 53.029 53.029 52.634 0.395 RESID 87 (H): CB 32.349 32.349 30.670 1.679 RESID 87 (H): H 8.799 8.799 8.043 0.756 RESID 88 (P): HA 4.132 4.132 4.298 -0.166 RESID 88 (P): C 176.585 176.585 177.400 -0.815 RESID 88 (P): CA 65.123 65.123 63.673 1.450 RESID 88 (P): CB 31.851 31.851 31.715 0.136 RESID 89 (G): N 113.445 113.445 113.345 0.100 RESID 89 (G): C 174.030 174.030 174.743 -0.713 RESID 89 (G): CA 45.251 45.251 45.134 0.117 RESID 89 (G): H 8.571 8.571 8.694 -0.123 RESID 90 (I): N 118.128 118.128 121.161 -3.033 RESID 90 (I): HA 4.252 4.252 4.212 0.040 RESID 90 (I): C 174.403 174.403 175.911 -1.508 RESID 90 (I): CA 62.855 62.855 62.565 0.290 RESID 90 (I): CB 41.565 41.565 38.968 2.597 RESID 90 (I): H 8.103 8.103 7.642 0.461 RESID 91 (I): N 119.444 119.444 120.342 -0.898 RESID 91 (I): HA 4.506 4.506 4.332 0.174 RESID 91 (I): C 174.345 174.345 173.826 0.519 RESID 91 (I): CA 56.335 56.335 56.988 -0.653 RESID 91 (I): CB 40.719 40.719 36.717 4.002 RESID 91 (I): H 8.241 8.241 7.539 0.702 RESID 92 (P): HA 4.717 4.717 4.691 0.026 RESID 92 (P): CB 31.011 31.011 31.367 -0.356 RESID 93 (P): HA 3.617 3.617 4.342 -0.725 RESID 93 (P): C 175.714 175.714 176.671 -0.957 RESID 93 (P): CA 63.618 63.618 63.219 0.399 RESID 93 (P): CB 33.171 33.171 32.436 0.735 RESID 94 (H): N 115.851 115.851 115.322 0.529 RESID 94 (H): HA 3.804 3.804 4.230 -0.426 RESID 94 (H): C 173.821 173.821 173.870 -0.049 RESID 94 (H): CA 57.145 57.145 57.153 -0.008 RESID 94 (H): CB 27.977 27.977 28.072 -0.095 RESID 94 (H): H 7.934 7.934 8.280 -0.346 RESID 95 (A): N 122.072 122.072 120.966 1.106 RESID 95 (A): HA 4.459 4.459 4.643 -0.184 RESID 95 (A): C 177.246 177.246 175.574 1.672 RESID 95 (A): CA 52.728 52.728 50.833 1.895 RESID 95 (A): CB 20.567 20.567 21.724 -1.157 RESID 95 (A): H 7.706 7.706 7.724 -0.018 RESID 96 (T): N 122.875 122.875 119.113 3.762 RESID 96 (T): HA 4.650 4.650 4.405 0.245 RESID 96 (T): C 173.818 173.818 173.936 -0.118 RESID 96 (T): CA 63.778 63.778 63.639 0.139 RESID 96 (T): CB 69.588 69.588 69.628 -0.040 RESID 96 (T): H 8.448 8.448 8.230 0.218 RESID 97 (L): N 124.809 124.809 124.378 0.431 RESID 97 (L): HA 5.110 5.110 4.697 0.413 RESID 97 (L): C 175.041 175.041 175.329 -0.288 RESID 97 (L): CA 52.832 52.832 53.968 -1.136 RESID 97 (L): CB 46.391 46.391 45.268 1.123 RESID 97 (L): H 8.725 8.725 9.012 -0.287 RESID 98 (V): N 121.081 121.081 118.903 2.178 RESID 98 (V): HA 5.215 5.215 4.534 0.681 RESID 98 (V): C 175.150 175.150 174.446 0.704 RESID 98 (V): CA 60.662 60.662 61.150 -0.488 RESID 98 (V): CB 34.355 34.355 33.593 0.762 RESID 98 (V): H 8.692 8.692 8.591 0.101 RESID 99 (F): N 123.638 123.638 125.533 -1.895 RESID 99 (F): HA 5.754 5.754 5.547 0.207 RESID 99 (F): C 174.328 174.328 174.076 0.252 RESID 99 (F): CA 55.196 55.196 56.597 -1.401 RESID 99 (F): CB 43.396 43.396 43.550 -0.154 RESID 99 (F): H 9.724 9.724 9.334 0.390 RESID 100 (D): N 124.358 124.358 124.492 -0.134 RESID 100 (D): HA 5.164 5.164 5.067 0.097 RESID 100 (D): C 176.946 176.946 175.311 1.635 RESID 100 (D): CA 52.778 52.778 53.190 -0.412 RESID 100 (D): CB 42.320 42.320 43.240 -0.920 RESID 100 (D): H 8.775 8.775 8.545 0.230 RESID 101 (V): N 126.428 126.428 119.754 6.674 RESID 101 (V): HA 5.057 5.057 5.449 -0.392 RESID 101 (V): C 172.620 172.620 174.029 -1.409 RESID 101 (V): CA 61.041 61.041 59.128 1.913 RESID 101 (V): CB 35.481 35.481 34.513 0.968 RESID 101 (V): H 9.513 9.513 7.714 1.799 RESID 102 (E): N 128.393 128.393 120.358 8.035 RESID 102 (E): HA 5.392 5.392 4.951 0.441 RESID 102 (E): C 175.174 175.174 175.096 0.078 RESID 102 (E): CA 53.979 53.979 53.721 0.258 RESID 102 (E): CB 33.852 33.852 32.476 1.376 RESID 102 (E): H 9.285 9.285 8.154 1.131 RESID 103 (L): N 128.290 128.290 126.647 1.643 RESID 103 (L): HA 4.671 4.671 4.253 0.418 RESID 103 (L): C 174.266 174.266 175.968 -1.702 RESID 103 (L): CA 54.356 54.356 55.284 -0.928 RESID 103 (L): CB 41.465 41.465 41.892 -0.427 RESID 103 (L): H 8.613 8.613 8.697 -0.084 N HA C CA CB H RESID -1 (S): 2.161 -0.082 -0.326 -1.098 0.139 0.185 RESID 0 (M): 2.113 -0.168 -0.372 0.981 -0.638 0.566 RESID 1 (G): 2.174 ----- -0.530 0.661 ----- -0.283 RESID 2 (V): -1.594 -0.326 -1.057 0.392 1.188 0.255 RESID 3 (Q): -1.137 -0.002 0.514 0.882 0.060 0.109 RESID 4 (V): 1.830 0.176 0.234 0.177 -0.773 0.359 RESID 5 (E): 0.322 0.108 0.115 -0.133 1.598 0.367 RESID 6 (T): 3.793 -0.303 -0.501 3.225 -0.338 0.484 RESID 7 (I): 2.083 -0.227 -0.567 1.351 0.182 0.222 RESID 8 (S): -0.956 0.034 -0.308 0.519 -0.434 0.234 RESID 9 (P): ----- -0.280 1.075 1.092 0.621 ----- RESID 10 (G): -4.480 ----- 0.059 -0.849 ----- 0.329 RESID 11 (D): -2.500 -0.259 0.931 -0.638 -2.616 0.066 RESID 12 (G): 0.884 ----- -1.153 0.142 ----- 0.611 RESID 13 (R): 0.738 0.050 0.152 1.037 2.829 0.505 RESID 14 (T): 6.905 -0.431 -0.426 0.185 -2.514 2.572 RESID 15 (F): -1.635 0.104 -0.373 -0.707 0.082 -0.560 RESID 19 (G): 0.421 ----- 0.963 0.074 ----- 0.323 RESID 20 (Q): -0.828 -0.068 0.341 2.192 1.190 0.365 RESID 21 (T): 3.442 -0.292 -0.367 0.885 -0.881 0.227 RESID 22 (C): 1.872 -0.450 -0.833 1.327 -0.061 0.307 RESID 23 (V): -6.724 0.235 1.093 -1.027 -0.299 -0.710 RESID 24 (V): -3.107 0.844 1.362 -1.325 0.246 0.787 RESID 25 (H): -4.230 0.798 1.935 -0.988 3.728 0.319 RESID 26 (Y): -4.746 0.809 -0.991 0.849 3.163 0.846 RESID 27 (T): 1.218 -0.195 -1.046 1.236 1.678 0.082 RESID 28 (G): 1.871 ----- -0.276 2.015 ----- 0.039 RESID 29 (M): 1.222 0.643 -0.077 0.068 1.309 0.382 RESID 30 (L): -4.570 0.537 0.554 -1.806 -0.982 -0.393 RESID 31 (E): -0.387 -0.192 -0.827 0.575 0.185 0.095 RESID 32 (D): 0.178 -0.281 0.940 -0.869 -1.516 -0.472 RESID 37 (D): -3.265 -0.127 0.938 -0.097 0.109 -0.982 RESID 38 (S): -2.174 -0.337 -0.207 -0.216 -0.602 -0.166 RESID 39 (S): 4.562 -0.271 0.604 1.325 -1.706 -0.124 RESID 40 (R): 3.292 -0.698 1.611 0.207 -0.743 -0.202 RESID 41 (D): -2.112 -0.148 -0.408 -0.426 -0.259 -1.464 RESID 42 (R): -2.025 0.033 -0.282 0.272 1.125 -0.929 RESID 49 (M): 2.742 -0.314 1.438 -0.095 -1.640 0.624 RESID 50 (L): 8.060 -0.518 -0.175 3.043 0.259 0.824 RESID 54 (E): -2.275 -0.055 0.304 -0.350 0.716 0.531 RESID 55 (V): -4.932 0.094 0.648 -1.956 1.505 -0.453 RESID 56 (I): -2.199 -0.262 1.037 1.426 0.207 0.008 RESID 57 (R): 0.739 0.038 0.869 0.144 0.413 0.149 RESID 58 (G): 2.108 ----- -0.247 0.941 ----- 1.707 RESID 59 (W): -1.458 -0.295 -1.095 1.116 -0.277 0.046 RESID 60 (E): -0.584 -0.307 -0.932 1.113 -0.102 -0.750 RESID 61 (E): -3.888 -0.188 1.011 0.916 -0.014 0.187 RESID 62 (G): -1.384 ----- -1.521 0.853 ----- 0.178 RESID 63 (V): -1.776 0.056 -0.032 0.080 -0.457 0.080 RESID 64 (A): -3.240 -0.300 -0.380 0.778 0.078 -1.014 RESID 65 (Q): -4.102 -0.034 -0.258 -0.525 0.516 -0.703 RESID 66 (M): 3.822 -0.009 -2.291 0.883 0.481 0.458 RESID 67 (S): -6.635 0.358 1.699 -1.327 1.023 0.004 RESID 68 (V): -2.837 -0.424 -0.319 1.791 1.615 -0.903 RESID 69 (G): 2.438 ----- 0.190 -0.497 ----- 0.089 RESID 70 (Q): 2.597 -0.749 -0.698 1.110 -0.990 0.588 RESID 71 (R): -0.872 0.797 1.600 -0.772 1.176 0.104 RESID 75 (T): 0.375 0.289 1.582 0.926 -0.317 -0.149 RESID 76 (I): 1.656 0.067 -1.473 2.409 1.675 1.148 RESID 77 (S): 3.084 -0.360 -0.555 2.684 -0.931 -0.056 RESID 78 (P): ----- 0.115 3.100 0.760 -1.033 ----- RESID 79 (D): 0.004 -0.168 -0.585 -0.385 -1.639 0.096 RESID 80 (Y): 2.096 -0.087 -3.260 -2.051 -0.687 0.341 RESID 81 (A): 2.679 0.413 -1.457 -2.865 0.168 -0.579 RESID 82 (Y): 7.378 -0.015 0.188 0.509 -3.835 1.718 RESID 83 (G): 1.787 ----- 2.441 1.503 ----- 0.599 RESID 84 (A): ----- -0.983 -0.176 -0.067 0.206 ----- RESID 85 (T): -4.031 -0.200 1.703 1.523 -0.128 -0.058 RESID 86 (G): -2.288 ----- -1.425 0.558 ----- -0.377 RESID 87 (H): 1.397 0.309 -0.898 0.395 1.679 0.756 RESID 88 (P): ----- -0.166 -0.815 1.450 0.136 ----- RESID 89 (G): 0.100 ----- -0.713 0.117 ----- -0.123 RESID 90 (I): -3.033 0.040 -1.508 0.290 2.597 0.461 RESID 91 (I): -0.898 0.174 0.519 -0.653 4.002 0.702 RESID 92 (P): ----- 0.026 ----- ----- -0.356 ----- RESID 93 (P): ----- -0.725 -0.957 0.399 0.735 ----- RESID 94 (H): 0.529 -0.426 -0.049 -0.008 -0.095 -0.346 RESID 95 (A): 1.106 -0.184 1.672 1.895 -1.157 -0.018 RESID 96 (T): 3.762 0.245 -0.118 0.139 -0.040 0.218 RESID 97 (L): 0.431 0.413 -0.288 -1.136 1.123 -0.287 RESID 98 (V): 2.178 0.681 0.704 -0.488 0.762 0.101 RESID 99 (F): -1.895 0.207 0.252 -1.401 -0.154 0.390 RESID 100 (D): -0.134 0.097 1.635 -0.412 -0.920 0.230 RESID 101 (V): 6.674 -0.392 -1.409 1.913 0.968 1.799 RESID 102 (E): 8.035 0.441 0.078 0.258 1.376 1.131 RESID 103 (L): 1.643 0.418 -1.702 -0.928 -0.427 -0.084 DATA CS_STAT_INFO N RMS: 3.175 ppm Count: 80 Average Difference: -0.170 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 98 Average Difference: 0.052 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 86 Average Difference: 0.009 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 86 Average Difference: -0.331 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 76 Average Difference: -0.150 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 80 Average Difference: -0.171 +/- 0.646 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.666 -0.181 RESID -2 (P): C 176.570 176.570 176.932 -0.362 RESID -2 (P): CA 63.243 63.243 62.556 0.687 RESID -2 (P): CB 32.290 32.290 32.546 -0.256 RESID -1 (S): N 116.659 116.659 115.698 0.961 RESID -1 (S): HA 4.422 4.422 4.266 0.156 RESID -1 (S): C 174.384 174.384 173.769 0.615 RESID -1 (S): CA 58.230 58.230 58.257 -0.027 RESID -1 (S): CB 63.838 63.838 63.806 0.033 RESID -1 (S): H 8.542 8.542 8.316 0.226 RESID 0 (M): N 122.115 122.115 121.218 0.897 RESID 0 (M): HA 4.441 4.441 4.718 -0.277 RESID 0 (M): C 176.182 176.182 177.090 -0.908 RESID 0 (M): CA 55.346 55.346 55.000 0.346 RESID 0 (M): CB 33.248 33.248 33.832 -0.584 RESID 0 (M): H 8.356 8.356 8.402 -0.046 RESID 1 (G): N 110.724 110.724 110.775 -0.051 RESID 1 (G): C 172.468 172.468 172.645 -0.177 RESID 1 (G): CA 45.585 45.585 44.813 0.772 RESID 1 (G): H 8.157 8.157 7.761 0.396 RESID 2 (V): N 117.765 117.765 119.567 -1.802 RESID 2 (V): HA 4.889 4.889 5.142 -0.253 RESID 2 (V): C 173.396 173.396 173.944 -0.548 RESID 2 (V): CA 59.731 59.731 60.228 -0.497 RESID 2 (V): CB 34.600 34.600 33.952 0.648 RESID 2 (V): H 7.471 7.471 7.253 0.218 RESID 3 (Q): N 126.962 126.962 128.879 -1.917 RESID 3 (Q): HA 4.686 4.686 4.647 0.039 RESID 3 (Q): C 174.658 174.658 174.090 0.568 RESID 3 (Q): CA 54.379 54.379 54.873 -0.494 RESID 3 (Q): CB 31.669 31.669 31.036 0.633 RESID 3 (Q): H 8.514 8.514 8.151 0.363 RESID 4 (V): N 125.396 125.396 123.889 1.507 RESID 4 (V): HA 4.520 4.520 4.343 0.177 RESID 4 (V): C 175.411 175.411 175.025 0.386 RESID 4 (V): CA 61.993 61.993 61.078 0.915 RESID 4 (V): CB 33.355 33.355 34.342 -0.987 RESID 4 (V): H 8.823 8.823 8.550 0.273 RESID 5 (E): N 128.706 128.706 129.022 -0.316 RESID 5 (E): HA 4.782 4.782 4.656 0.126 RESID 5 (E): C 175.830 175.830 175.443 0.387 RESID 5 (E): CA 54.451 54.451 54.577 -0.126 RESID 5 (E): CB 32.818 32.818 31.683 1.135 RESID 5 (E): H 9.024 9.024 8.567 0.457 RESID 6 (T): N 124.408 124.408 120.001 4.407 RESID 6 (T): HA 3.898 3.898 4.239 -0.341 RESID 6 (T): C 173.675 173.675 174.169 -0.494 RESID 6 (T): CA 66.715 66.715 63.748 2.967 RESID 6 (T): CB 68.934 68.934 69.183 -0.249 RESID 6 (T): H 9.173 9.173 8.683 0.490 RESID 7 (I): N 129.476 129.476 126.972 2.504 RESID 7 (I): HA 4.071 4.071 4.306 -0.235 RESID 7 (I): C 175.768 175.768 176.390 -0.622 RESID 7 (I): CA 63.285 63.285 61.948 1.337 RESID 7 (I): CB 39.659 39.659 39.310 0.349 RESID 7 (I): H 9.329 9.329 9.076 0.253 RESID 8 (S): N 114.774 114.774 115.530 -0.756 RESID 8 (S): HA 4.987 4.987 4.966 0.021 RESID 8 (S): C 171.895 171.895 172.124 -0.229 RESID 8 (S): CA 55.577 55.577 54.707 0.870 RESID 8 (S): CB 64.384 64.384 64.670 -0.286 RESID 8 (S): H 8.300 8.300 7.997 0.303 RESID 9 (P): HA 4.331 4.331 4.599 -0.268 RESID 9 (P): C 177.628 177.628 176.746 0.882 RESID 9 (P): CA 63.646 63.646 62.419 1.227 RESID 9 (P): CB 32.910 32.910 32.786 0.124 RESID 10 (G): N 107.910 107.910 112.400 -4.490 RESID 10 (G): C 174.203 174.203 174.106 0.097 RESID 10 (G): CA 44.176 44.176 45.080 -0.904 RESID 10 (G): H 8.464 8.464 8.132 0.332 RESID 11 (D): N 118.911 118.911 121.376 -2.465 RESID 11 (D): HA 4.289 4.289 4.551 -0.262 RESID 11 (D): C 178.317 178.317 177.333 0.984 RESID 11 (D): CA 54.629 54.629 55.259 -0.630 RESID 11 (D): CB 39.382 39.382 42.123 -2.741 RESID 11 (D): H 8.049 8.049 8.048 0.001 RESID 12 (G): N 108.262 108.262 107.401 0.861 RESID 12 (G): C 173.279 173.279 174.394 -1.115 RESID 12 (G): CA 46.049 46.049 45.877 0.172 RESID 12 (G): H 8.719 8.719 8.104 0.615 RESID 13 (R): N 117.671 117.671 116.719 0.952 RESID 13 (R): HA 4.709 4.709 4.647 0.062 RESID 13 (R): C 175.038 175.038 175.038 0.000 RESID 13 (R): CA 56.794 56.794 55.657 1.137 RESID 13 (R): CB 34.416 34.416 31.479 2.937 RESID 13 (R): H 8.539 8.539 8.028 0.511 RESID 14 (T): N 125.323 125.323 118.444 6.879 RESID 14 (T): HA 4.205 4.205 4.584 -0.379 RESID 14 (T): C 172.353 172.353 172.920 -0.567 RESID 14 (T): CA 62.060 62.060 61.026 1.034 RESID 14 (T): CB 66.395 66.395 69.353 -2.958 RESID 14 (T): H 10.197 10.197 7.578 2.619 RESID 15 (F): N 124.865 124.865 126.145 -1.280 RESID 15 (F): HA 5.232 5.232 5.202 0.030 RESID 15 (F): C 174.388 174.388 174.768 -0.380 RESID 15 (F): CA 54.495 54.495 54.939 -0.444 RESID 15 (F): CB 39.883 39.883 39.175 0.708 RESID 15 (F): H 8.086 8.086 8.737 -0.651 RESID 19 (G): N 112.901 112.901 112.545 0.356 RESID 19 (G): C 174.204 174.204 173.268 0.936 RESID 19 (G): CA 44.943 44.943 44.885 0.058 RESID 19 (G): H 8.682 8.682 8.365 0.317 RESID 20 (Q): N 118.698 118.698 120.078 -1.380 RESID 20 (Q): HA 4.497 4.497 4.618 -0.121 RESID 20 (Q): C 174.974 174.974 174.584 0.390 RESID 20 (Q): CA 56.335 56.335 54.285 2.050 RESID 20 (Q): CB 30.891 30.891 29.489 1.402 RESID 20 (Q): H 8.103 8.103 7.976 0.127 RESID 21 (T): N 119.715 119.715 116.017 3.698 RESID 21 (T): HA 4.457 4.457 4.692 -0.235 RESID 21 (T): C 173.797 173.797 174.180 -0.383 RESID 21 (T): CA 63.067 63.067 62.243 0.824 RESID 21 (T): CB 68.825 68.825 69.663 -0.838 RESID 21 (T): H 8.729 8.729 8.416 0.313 RESID 22 (C): N 126.008 126.008 124.979 1.029 RESID 22 (C): HA 4.269 4.269 4.689 -0.420 RESID 22 (C): C 172.458 172.458 173.091 -0.633 RESID 22 (C): CA 58.011 58.011 57.374 0.637 RESID 22 (C): CB 28.794 28.794 28.861 -0.067 RESID 22 (C): H 8.826 8.826 8.431 0.395 RESID 23 (V): N 123.456 123.456 129.465 -6.009 RESID 23 (V): HA 4.595 4.595 4.344 0.251 RESID 23 (V): C 175.899 175.899 174.834 1.065 RESID 23 (V): CA 61.411 61.411 62.784 -1.373 RESID 23 (V): CB 31.277 31.277 31.382 -0.105 RESID 23 (V): H 8.063 8.063 8.788 -0.725 RESID 24 (V): N 118.126 118.126 120.730 -2.604 RESID 24 (V): HA 5.852 5.852 4.968 0.884 RESID 24 (V): C 175.589 175.589 174.451 1.138 RESID 24 (V): CA 57.962 57.962 59.768 -1.806 RESID 24 (V): CB 35.885 35.885 36.418 -0.533 RESID 24 (V): H 9.620 9.620 8.838 0.782 RESID 25 (H): N 118.824 118.824 122.097 -3.273 RESID 25 (H): HA 5.865 5.865 5.103 0.762 RESID 25 (H): C 176.663 176.663 174.785 1.878 RESID 25 (H): CA 54.463 54.463 55.704 -1.241 RESID 25 (H): CB 35.454 35.454 31.523 3.930 RESID 25 (H): H 8.579 8.579 8.337 0.242 RESID 26 (Y): N 118.524 118.524 123.391 -4.867 RESID 26 (Y): HA 6.441 6.441 5.619 0.822 RESID 26 (Y): C 173.864 173.864 175.056 -1.192 RESID 26 (Y): CA 55.934 55.934 55.139 0.795 RESID 26 (Y): CB 44.380 44.380 41.215 3.165 RESID 26 (Y): H 9.937 9.937 9.028 0.909 RESID 27 (T): N 117.098 117.098 116.045 1.053 RESID 27 (T): HA 4.482 4.482 4.675 -0.193 RESID 27 (T): C 172.648 172.648 173.494 -0.846 RESID 27 (T): CA 63.163 63.163 61.951 1.212 RESID 27 (T): CB 72.324 72.324 70.682 1.642 RESID 27 (T): H 8.716 8.716 8.637 0.079 RESID 28 (G): N 115.590 115.590 113.483 2.107 RESID 28 (G): C 171.083 171.083 171.338 -0.255 RESID 28 (G): CA 45.419 45.419 43.262 2.157 RESID 28 (G): H 9.316 9.316 9.313 0.003 RESID 29 (M): N 125.723 125.723 124.553 1.170 RESID 29 (M): HA 5.251 5.251 4.623 0.628 RESID 29 (M): C 175.508 175.508 175.569 -0.061 RESID 29 (M): CA 54.221 54.221 54.158 0.063 RESID 29 (M): CB 37.913 37.913 36.590 1.323 RESID 29 (M): H 9.192 9.192 8.801 0.391 RESID 30 (L): N 119.150 119.150 123.622 -4.472 RESID 30 (L): HA 4.772 4.772 4.253 0.519 RESID 30 (L): C 179.278 179.278 178.722 0.556 RESID 30 (L): CA 54.169 54.169 55.903 -1.734 RESID 30 (L): CB 41.634 41.634 42.647 -1.013 RESID 30 (L): H 8.433 8.433 8.810 -0.377 RESID 31 (E): N 120.636 120.636 120.931 -0.295 RESID 31 (E): HA 3.816 3.816 4.015 -0.199 RESID 31 (E): C 176.568 176.568 177.441 -0.873 RESID 31 (E): CA 59.788 59.788 59.291 0.497 RESID 31 (E): CB 29.883 29.883 29.743 0.140 RESID 31 (E): H 9.110 9.110 9.111 -0.001 RESID 32 (D): N 115.429 115.429 115.486 -0.057 RESID 32 (D): HA 4.420 4.420 4.720 -0.300 RESID 32 (D): C 177.209 177.209 175.891 1.318 RESID 32 (D): CA 53.556 53.556 54.281 -0.725 RESID 32 (D): CB 40.030 40.030 41.335 -1.305 RESID 32 (D): H 7.826 7.826 8.215 -0.389 RESID 37 (D): N 118.871 118.871 122.071 -3.200 RESID 37 (D): HA 4.827 4.827 4.962 -0.135 RESID 37 (D): C 174.807 174.807 173.926 0.881 RESID 37 (D): CA 54.739 54.739 54.944 -0.205 RESID 37 (D): CB 44.386 44.386 44.237 0.149 RESID 37 (D): H 6.765 6.765 7.780 -1.015 RESID 38 (S): N 118.532 118.532 121.520 -2.988 RESID 38 (S): HA 4.581 4.581 4.888 -0.307 RESID 38 (S): C 174.967 174.967 175.156 -0.189 RESID 38 (S): CA 57.033 57.033 56.947 0.086 RESID 38 (S): CB 64.862 64.862 65.816 -0.954 RESID 38 (S): H 8.196 8.196 8.399 -0.203 RESID 39 (S): N 124.920 124.920 121.022 3.898 RESID 39 (S): HA 4.131 4.131 4.374 -0.243 RESID 39 (S): C 177.101 177.101 176.310 0.791 RESID 39 (S): CA 61.690 61.690 60.648 1.042 RESID 39 (S): CB 61.632 61.632 63.302 -1.670 RESID 39 (S): H 7.872 7.872 8.045 -0.173 RESID 40 (R): N 124.309 124.309 121.193 3.116 RESID 40 (R): HA 3.607 3.607 4.359 -0.752 RESID 40 (R): C 179.844 179.844 178.370 1.474 RESID 40 (R): CA 58.859 58.859 58.468 0.391 RESID 40 (R): CB 28.763 28.763 29.314 -0.551 RESID 40 (R): H 7.617 7.617 7.745 -0.128 RESID 41 (D): N 118.394 118.394 120.442 -2.048 RESID 41 (D): HA 4.314 4.314 4.469 -0.155 RESID 41 (D): C 176.750 176.750 177.190 -0.440 RESID 41 (D): CA 56.536 56.536 56.947 -0.411 RESID 41 (D): CB 40.095 40.095 40.336 -0.241 RESID 41 (D): H 7.079 7.079 8.566 -1.487 RESID 42 (R): N 115.037 115.037 117.021 -1.984 RESID 42 (R): HA 4.431 4.431 4.405 0.026 RESID 42 (R): C 175.430 175.430 175.683 -0.253 RESID 42 (R): CA 56.099 56.099 55.828 0.271 RESID 42 (R): CB 31.577 31.577 30.493 1.084 RESID 42 (R): H 6.859 6.859 7.765 -0.906 RESID 49 (M): N 123.105 123.105 120.641 2.464 RESID 49 (M): HA 4.681 4.681 4.921 -0.240 RESID 49 (M): C 176.492 176.492 175.056 1.436 RESID 49 (M): CA 54.487 54.487 54.618 -0.131 RESID 49 (M): CB 33.755 33.755 35.194 -1.439 RESID 49 (M): H 9.261 9.261 8.653 0.608 RESID 50 (L): N 131.689 131.689 123.869 7.820 RESID 50 (L): HA 4.210 4.210 4.683 -0.473 RESID 50 (L): C 177.825 177.825 178.070 -0.245 RESID 50 (L): CA 57.249 57.249 54.349 2.900 RESID 50 (L): CB 41.752 41.752 41.384 0.368 RESID 50 (L): H 8.633 8.633 7.789 0.844 RESID 54 (E): N 117.417 117.417 119.260 -1.843 RESID 54 (E): HA 4.220 4.220 4.261 -0.041 RESID 54 (E): C 176.221 176.221 176.016 0.205 RESID 54 (E): CA 57.447 57.447 57.794 -0.347 RESID 54 (E): CB 31.200 31.200 30.513 0.687 RESID 54 (E): H 9.389 9.389 8.830 0.559 RESID 55 (V): N 108.426 108.426 112.655 -4.229 RESID 55 (V): HA 4.314 4.314 4.271 0.043 RESID 55 (V): C 175.226 175.226 174.618 0.608 RESID 55 (V): CA 57.461 57.461 59.445 -1.984 RESID 55 (V): CB 35.557 35.557 34.292 1.265 RESID 55 (V): H 6.820 6.820 7.220 -0.400 RESID 56 (I): N 111.618 111.618 113.856 -2.238 RESID 56 (I): HA 3.853 3.853 4.072 -0.219 RESID 56 (I): C 177.344 177.344 176.144 1.200 RESID 56 (I): CA 61.975 61.975 60.538 1.437 RESID 56 (I): CB 38.342 38.342 38.325 0.017 RESID 56 (I): H 7.404 7.404 7.491 -0.087 RESID 57 (R): N 124.436 124.436 123.721 0.715 RESID 57 (R): HA 4.063 4.063 4.020 0.043 RESID 57 (R): C 179.428 179.428 178.539 0.889 RESID 57 (R): CA 59.838 59.838 59.621 0.217 RESID 57 (R): CB 30.630 30.630 30.200 0.430 RESID 57 (R): H 8.631 8.631 8.369 0.262 RESID 58 (G): N 107.151 107.151 105.086 2.065 RESID 58 (G): C 175.210 175.210 175.440 -0.230 RESID 58 (G): CA 47.621 47.621 46.670 0.951 RESID 58 (G): H 9.688 9.688 7.978 1.710 RESID 59 (W): N 119.956 119.956 121.490 -1.534 RESID 59 (W): HA 4.227 4.227 4.526 -0.299 RESID 59 (W): C 177.529 177.529 178.600 -1.071 RESID 59 (W): CA 59.681 59.681 58.678 1.003 RESID 59 (W): CB 29.092 29.092 29.408 -0.316 RESID 59 (W): H 7.534 7.534 7.495 0.039 RESID 60 (E): N 118.374 118.374 118.904 -0.530 RESID 60 (E): HA 3.890 3.890 4.189 -0.299 RESID 60 (E): C 178.377 178.377 179.344 -0.967 RESID 60 (E): CA 61.081 61.081 59.981 1.100 RESID 60 (E): CB 29.417 29.417 29.512 -0.095 RESID 60 (E): H 7.275 7.275 8.023 -0.748 RESID 61 (E): N 113.896 113.896 117.837 -3.941 RESID 61 (E): HA 4.149 4.149 4.337 -0.188 RESID 61 (E): C 179.320 179.320 178.315 1.005 RESID 61 (E): CA 58.633 58.633 57.770 0.863 RESID 61 (E): CB 29.872 29.872 29.860 0.012 RESID 61 (E): H 8.390 8.390 8.157 0.233 RESID 62 (G): N 106.899 106.899 108.186 -1.287 RESID 62 (G): C 174.585 174.585 176.029 -1.444 RESID 62 (G): CA 47.194 47.194 46.233 0.961 RESID 62 (G): H 7.932 7.932 7.671 0.261 RESID 63 (V): N 120.730 120.730 122.497 -1.767 RESID 63 (V): HA 3.927 3.927 3.866 0.061 RESID 63 (V): C 177.334 177.334 177.345 -0.011 RESID 63 (V): CA 65.419 65.419 65.324 0.095 RESID 63 (V): CB 31.126 31.126 31.624 -0.498 RESID 63 (V): H 8.688 8.688 8.670 0.018 RESID 64 (A): N 117.132 117.132 120.250 -3.118 RESID 64 (A): HA 4.014 4.014 4.308 -0.294 RESID 64 (A): C 177.759 177.759 178.089 -0.330 RESID 64 (A): CA 54.526 54.526 53.739 0.787 RESID 64 (A): CB 18.715 18.715 18.591 0.124 RESID 64 (A): H 7.160 7.160 8.184 -1.024 RESID 65 (Q): N 112.231 112.231 116.208 -3.977 RESID 65 (Q): HA 4.359 4.359 4.385 -0.026 RESID 65 (Q): C 175.568 175.568 175.933 -0.365 RESID 65 (Q): CA 55.459 55.459 55.992 -0.533 RESID 65 (Q): CB 30.028 30.028 29.657 0.371 RESID 65 (Q): H 7.143 7.143 7.851 -0.708 RESID 66 (M): N 122.412 122.412 118.678 3.734 RESID 66 (M): HA 4.788 4.788 4.794 -0.006 RESID 66 (M): C 172.467 172.467 175.074 -2.607 RESID 66 (M): CA 55.118 55.118 54.351 0.767 RESID 66 (M): CB 35.667 35.667 34.781 0.887 RESID 66 (M): H 7.965 7.965 7.512 0.453 RESID 67 (S): N 107.611 107.611 114.101 -6.490 RESID 67 (S): HA 4.833 4.833 4.429 0.404 RESID 67 (S): C 176.275 176.275 174.513 1.762 RESID 67 (S): CA 54.465 54.465 55.833 -1.368 RESID 67 (S): CB 65.982 65.982 65.024 0.958 RESID 67 (S): H 8.182 8.182 8.182 -0.000 RESID 68 (V): N 119.266 119.266 120.931 -1.665 RESID 68 (V): HA 3.105 3.105 3.578 -0.473 RESID 68 (V): C 176.390 176.390 176.742 -0.352 RESID 68 (V): CA 67.074 67.074 65.009 2.065 RESID 68 (V): CB 31.503 31.503 30.048 1.455 RESID 68 (V): H 7.650 7.650 8.241 -0.591 RESID 69 (G): N 116.900 116.900 114.719 2.181 RESID 69 (G): C 173.934 173.934 173.823 0.111 RESID 69 (G): CA 44.407 44.407 44.987 -0.580 RESID 69 (G): H 8.855 8.855 8.776 0.079 RESID 70 (Q): N 123.210 123.210 120.779 2.431 RESID 70 (Q): HA 4.035 4.035 4.761 -0.726 RESID 70 (Q): C 173.663 173.663 174.451 -0.788 RESID 70 (Q): CA 55.788 55.788 54.859 0.929 RESID 70 (Q): CB 30.551 30.551 31.339 -0.788 RESID 70 (Q): H 8.607 8.607 7.948 0.659 RESID 71 (R): N 124.586 124.586 126.012 -1.426 RESID 71 (R): HA 5.660 5.660 4.862 0.798 RESID 71 (R): C 175.582 175.582 173.971 1.611 RESID 71 (R): CA 53.936 53.936 54.697 -0.761 RESID 71 (R): CB 33.739 33.739 32.648 1.091 RESID 71 (R): H 8.802 8.802 8.687 0.115 RESID 75 (T): N 121.856 121.856 120.680 1.176 RESID 75 (T): HA 5.052 5.052 4.747 0.305 RESID 75 (T): C 175.079 175.079 173.664 1.415 RESID 75 (T): CA 63.355 63.355 62.681 0.674 RESID 75 (T): CB 68.790 68.790 69.353 -0.562 RESID 75 (T): H 8.884 8.884 8.615 0.269 RESID 76 (I): N 129.859 129.859 128.519 1.340 RESID 76 (I): HA 4.680 4.680 4.700 -0.020 RESID 76 (I): C 173.943 173.943 175.342 -1.399 RESID 76 (I): CA 60.898 60.898 58.600 2.298 RESID 76 (I): CB 41.236 41.236 38.992 2.244 RESID 76 (I): H 9.864 9.864 8.841 1.023 RESID 77 (S): N 123.243 123.243 121.246 1.997 RESID 77 (S): HA 4.732 4.732 5.127 -0.395 RESID 77 (S): C 173.647 173.647 174.210 -0.563 RESID 77 (S): CA 57.726 57.726 55.596 2.130 RESID 77 (S): CB 62.763 62.763 63.649 -0.886 RESID 77 (S): H 8.612 8.612 8.232 0.380 RESID 78 (P): HA 4.488 4.488 4.401 0.087 RESID 78 (P): C 180.133 180.133 177.087 3.046 RESID 78 (P): CA 65.828 65.828 65.104 0.724 RESID 78 (P): CB 30.995 30.995 32.048 -1.053 RESID 79 (D): N 115.934 115.934 115.748 0.186 RESID 79 (D): HA 4.390 4.390 4.579 -0.189 RESID 79 (D): C 176.810 176.810 177.300 -0.490 RESID 79 (D): CA 56.159 56.159 56.447 -0.288 RESID 79 (D): CB 39.361 39.361 41.153 -1.792 RESID 79 (D): H 8.799 8.799 8.716 0.083 RESID 80 (Y): N 120.969 120.969 118.935 2.034 RESID 80 (Y): HA 4.377 4.377 4.401 -0.024 RESID 80 (Y): C 173.332 173.332 175.874 -2.542 RESID 80 (Y): CA 57.597 57.597 59.483 -1.885 RESID 80 (Y): CB 38.903 38.903 40.088 -1.185 RESID 80 (Y): H 8.116 8.116 7.765 0.351 RESID 81 (A): N 125.669 125.669 121.792 3.877 RESID 81 (A): HA 4.421 4.421 3.968 0.453 RESID 81 (A): C 175.888 175.888 177.419 -1.531 RESID 81 (A): CA 51.701 51.701 54.493 -2.792 RESID 81 (A): CB 19.334 19.334 19.180 0.153 RESID 81 (A): H 7.801 7.801 8.331 -0.530 RESID 82 (Y): N 122.080 122.080 114.852 7.228 RESID 82 (Y): HA 4.566 4.566 4.587 -0.021 RESID 82 (Y): C 176.653 176.653 176.516 0.137 RESID 82 (Y): CA 58.865 58.865 58.350 0.515 RESID 82 (Y): CB 37.995 37.995 41.814 -3.819 RESID 82 (Y): H 9.321 9.321 7.616 1.705 RESID 83 (G): N 108.394 108.394 106.498 1.896 RESID 83 (G): C 175.214 175.214 172.769 2.445 RESID 83 (G): CA 46.827 46.827 45.355 1.472 RESID 83 (G): H 8.535 8.535 7.915 0.620 RESID 84 (A): HA 3.273 3.273 4.253 -0.980 RESID 84 (A): C 177.536 177.536 177.699 -0.163 RESID 84 (A): CA 53.514 53.514 53.580 -0.066 RESID 84 (A): CB 19.318 19.318 19.117 0.201 RESID 85 (T): N 109.341 109.341 113.320 -3.979 RESID 85 (T): HA 4.038 4.038 4.242 -0.204 RESID 85 (T): C 177.149 177.149 175.421 1.728 RESID 85 (T): CA 64.040 64.040 62.512 1.528 RESID 85 (T): CB 69.466 69.466 69.629 -0.163 RESID 85 (T): H 7.927 7.927 7.982 -0.055 RESID 86 (G): N 106.961 106.961 109.244 -2.283 RESID 86 (G): C 171.567 171.567 172.969 -1.402 RESID 86 (G): CA 45.151 45.151 44.578 0.573 RESID 86 (G): H 7.341 7.341 7.717 -0.376 RESID 87 (H): N 121.870 121.870 120.473 1.397 RESID 87 (H): HA 4.967 4.967 4.654 0.313 RESID 87 (H): C 172.750 172.750 173.644 -0.894 RESID 87 (H): CA 53.029 53.029 52.630 0.399 RESID 87 (H): CB 32.349 32.349 30.656 1.693 RESID 87 (H): H 8.799 8.799 8.015 0.784 RESID 88 (P): HA 4.132 4.132 4.297 -0.165 RESID 88 (P): C 176.585 176.585 177.401 -0.816 RESID 88 (P): CA 65.123 65.123 63.672 1.451 RESID 88 (P): CB 31.851 31.851 31.723 0.128 RESID 89 (G): N 113.445 113.445 113.322 0.123 RESID 89 (G): C 174.030 174.030 174.731 -0.701 RESID 89 (G): CA 45.251 45.251 45.131 0.120 RESID 89 (G): H 8.571 8.571 8.690 -0.119 RESID 90 (I): N 118.128 118.128 121.119 -2.991 RESID 90 (I): HA 4.252 4.252 4.209 0.043 RESID 90 (I): C 174.403 174.403 175.905 -1.502 RESID 90 (I): CA 62.855 62.855 62.534 0.321 RESID 90 (I): CB 41.565 41.565 38.983 2.582 RESID 90 (I): H 8.103 8.103 7.639 0.464 RESID 91 (I): N 119.444 119.444 120.367 -0.923 RESID 91 (I): HA 4.506 4.506 4.322 0.184 RESID 91 (I): C 174.345 174.345 173.805 0.540 RESID 91 (I): CA 56.335 56.335 56.975 -0.640 RESID 91 (I): CB 40.719 40.719 36.754 3.965 RESID 91 (I): H 8.241 8.241 7.534 0.707 RESID 92 (P): HA 4.717 4.717 4.683 0.034 RESID 92 (P): CB 31.011 31.011 31.348 -0.337 RESID 93 (P): HA 3.617 3.617 4.307 -0.690 RESID 93 (P): C 175.714 175.714 176.984 -1.270 RESID 93 (P): CA 63.618 63.618 63.093 0.525 RESID 93 (P): CB 33.171 33.171 32.376 0.795 RESID 94 (H): N 115.851 115.851 116.475 -0.624 RESID 94 (H): HA 3.804 3.804 4.158 -0.354 RESID 94 (H): C 173.821 173.821 173.762 0.059 RESID 94 (H): CA 57.145 57.145 57.569 -0.424 RESID 94 (H): CB 27.977 27.977 27.731 0.246 RESID 94 (H): H 7.934 7.934 8.520 -0.586 RESID 95 (A): N 122.072 122.072 121.025 1.047 RESID 95 (A): HA 4.459 4.459 4.625 -0.166 RESID 95 (A): C 177.246 177.246 175.746 1.500 RESID 95 (A): CA 52.728 52.728 50.936 1.792 RESID 95 (A): CB 20.567 20.567 21.737 -1.170 RESID 95 (A): H 7.706 7.706 7.735 -0.029 RESID 96 (T): N 122.875 122.875 119.039 3.836 RESID 96 (T): HA 4.650 4.650 4.452 0.198 RESID 96 (T): C 173.818 173.818 173.750 0.068 RESID 96 (T): CA 63.778 63.778 63.166 0.612 RESID 96 (T): CB 69.588 69.588 69.698 -0.110 RESID 96 (T): H 8.448 8.448 8.206 0.242 RESID 97 (L): N 124.809 124.809 125.214 -0.405 RESID 97 (L): HA 5.110 5.110 4.779 0.331 RESID 97 (L): C 175.041 175.041 175.526 -0.485 RESID 97 (L): CA 52.832 52.832 53.945 -1.113 RESID 97 (L): CB 46.391 46.391 45.288 1.103 RESID 97 (L): H 8.725 8.725 9.107 -0.382 RESID 98 (V): N 121.081 121.081 118.574 2.507 RESID 98 (V): HA 5.215 5.215 4.591 0.624 RESID 98 (V): C 175.150 175.150 174.471 0.679 RESID 98 (V): CA 60.662 60.662 61.458 -0.796 RESID 98 (V): CB 34.355 34.355 34.157 0.198 RESID 98 (V): H 8.692 8.692 8.508 0.184 RESID 99 (F): N 123.638 123.638 125.738 -2.100 RESID 99 (F): HA 5.754 5.754 5.657 0.097 RESID 99 (F): C 174.328 174.328 174.059 0.269 RESID 99 (F): CA 55.196 55.196 56.323 -1.127 RESID 99 (F): CB 43.396 43.396 43.483 -0.087 RESID 99 (F): H 9.724 9.724 9.377 0.347 RESID 100 (D): N 124.358 124.358 124.502 -0.144 RESID 100 (D): HA 5.164 5.164 5.087 0.077 RESID 100 (D): C 176.946 176.946 175.480 1.466 RESID 100 (D): CA 52.778 52.778 53.228 -0.450 RESID 100 (D): CB 42.320 42.320 43.266 -0.946 RESID 100 (D): H 8.775 8.775 8.605 0.170 RESID 101 (V): N 126.428 126.428 119.915 6.513 RESID 101 (V): HA 5.057 5.057 5.500 -0.443 RESID 101 (V): C 172.620 172.620 174.131 -1.511 RESID 101 (V): CA 61.041 61.041 59.324 1.717 RESID 101 (V): CB 35.481 35.481 34.134 1.347 RESID 101 (V): H 9.513 9.513 7.707 1.806 RESID 102 (E): N 128.393 128.393 120.575 7.818 RESID 102 (E): HA 5.392 5.392 4.918 0.474 RESID 102 (E): C 175.174 175.174 175.113 0.061 RESID 102 (E): CA 53.979 53.979 53.717 0.262 RESID 102 (E): CB 33.852 33.852 32.641 1.211 RESID 102 (E): H 9.285 9.285 8.217 1.068 RESID 103 (L): N 128.290 128.290 125.682 2.608 RESID 103 (L): HA 4.671 4.671 4.321 0.350 RESID 103 (L): C 174.266 174.266 175.849 -1.583 RESID 103 (L): CA 54.356 54.356 54.705 -0.348 RESID 103 (L): CB 41.465 41.465 40.540 0.925 RESID 103 (L): H 8.613 8.613 8.738 -0.125 N HA C CA CB H RESID -1 (S): 0.961 0.156 0.615 -0.027 0.033 0.226 RESID 0 (M): 0.897 -0.277 -0.908 0.346 -0.584 -0.046 RESID 1 (G): -0.051 ----- -0.177 0.772 ----- 0.396 RESID 2 (V): -1.802 -0.253 -0.548 -0.497 0.648 0.218 RESID 3 (Q): -1.917 0.039 0.568 -0.494 0.633 0.363 RESID 4 (V): 1.507 0.177 0.386 0.915 -0.987 0.273 RESID 5 (E): -0.316 0.126 0.387 -0.126 1.135 0.457 RESID 6 (T): 4.407 -0.341 -0.494 2.967 -0.249 0.490 RESID 7 (I): 2.504 -0.235 -0.622 1.337 0.349 0.253 RESID 8 (S): -0.756 0.021 -0.229 0.870 -0.286 0.303 RESID 9 (P): ----- -0.268 0.882 1.227 0.124 ----- RESID 10 (G): -4.490 ----- 0.097 -0.904 ----- 0.332 RESID 11 (D): -2.465 -0.262 0.984 -0.630 -2.741 0.001 RESID 12 (G): 0.861 ----- -1.115 0.172 ----- 0.615 RESID 13 (R): 0.952 0.062 0.000 1.137 2.937 0.511 RESID 14 (T): 6.879 -0.379 -0.567 1.034 -2.958 2.619 RESID 15 (F): -1.280 0.030 -0.380 -0.444 0.708 -0.651 RESID 19 (G): 0.356 ----- 0.936 0.058 ----- 0.317 RESID 20 (Q): -1.380 -0.121 0.390 2.050 1.402 0.127 RESID 21 (T): 3.698 -0.235 -0.383 0.824 -0.838 0.313 RESID 22 (C): 1.029 -0.420 -0.633 0.637 -0.067 0.395 RESID 23 (V): -6.009 0.251 1.065 -1.373 -0.105 -0.725 RESID 24 (V): -2.604 0.884 1.138 -1.806 -0.533 0.782 RESID 25 (H): -3.273 0.762 1.878 -1.241 3.930 0.242 RESID 26 (Y): -4.867 0.822 -1.192 0.795 3.165 0.909 RESID 27 (T): 1.053 -0.193 -0.846 1.212 1.642 0.079 RESID 28 (G): 2.107 ----- -0.255 2.157 ----- 0.003 RESID 29 (M): 1.170 0.628 -0.061 0.063 1.323 0.391 RESID 30 (L): -4.472 0.519 0.556 -1.734 -1.013 -0.377 RESID 31 (E): -0.295 -0.199 -0.873 0.497 0.140 -0.001 RESID 32 (D): -0.057 -0.300 1.318 -0.725 -1.305 -0.389 RESID 37 (D): -3.200 -0.135 0.881 -0.205 0.149 -1.015 RESID 38 (S): -2.988 -0.307 -0.189 0.086 -0.954 -0.203 RESID 39 (S): 3.898 -0.243 0.791 1.042 -1.670 -0.173 RESID 40 (R): 3.116 -0.752 1.474 0.391 -0.551 -0.128 RESID 41 (D): -2.048 -0.155 -0.440 -0.411 -0.241 -1.487 RESID 42 (R): -1.984 0.026 -0.253 0.271 1.084 -0.906 RESID 49 (M): 2.464 -0.240 1.436 -0.131 -1.439 0.608 RESID 50 (L): 7.820 -0.473 -0.245 2.900 0.368 0.844 RESID 54 (E): -1.843 -0.041 0.205 -0.347 0.687 0.559 RESID 55 (V): -4.229 0.043 0.608 -1.984 1.265 -0.400 RESID 56 (I): -2.238 -0.219 1.200 1.437 0.017 -0.087 RESID 57 (R): 0.715 0.043 0.889 0.217 0.430 0.262 RESID 58 (G): 2.065 ----- -0.230 0.951 ----- 1.710 RESID 59 (W): -1.534 -0.299 -1.071 1.003 -0.316 0.039 RESID 60 (E): -0.530 -0.299 -0.967 1.100 -0.095 -0.748 RESID 61 (E): -3.941 -0.188 1.005 0.863 0.012 0.233 RESID 62 (G): -1.287 ----- -1.444 0.961 ----- 0.261 RESID 63 (V): -1.767 0.061 -0.011 0.095 -0.498 0.018 RESID 64 (A): -3.118 -0.294 -0.330 0.787 0.124 -1.024 RESID 65 (Q): -3.977 -0.026 -0.365 -0.533 0.371 -0.708 RESID 66 (M): 3.734 -0.006 -2.607 0.767 0.887 0.453 RESID 67 (S): -6.490 0.404 1.762 -1.368 0.958 -0.000 RESID 68 (V): -1.665 -0.473 -0.352 2.065 1.455 -0.591 RESID 69 (G): 2.181 ----- 0.111 -0.580 ----- 0.079 RESID 70 (Q): 2.431 -0.726 -0.788 0.929 -0.788 0.659 RESID 71 (R): -1.426 0.798 1.611 -0.761 1.091 0.115 RESID 75 (T): 1.176 0.305 1.415 0.674 -0.562 0.269 RESID 76 (I): 1.340 -0.020 -1.399 2.298 2.244 1.023 RESID 77 (S): 1.997 -0.395 -0.563 2.130 -0.886 0.380 RESID 78 (P): ----- 0.087 3.046 0.724 -1.053 ----- RESID 79 (D): 0.186 -0.189 -0.490 -0.288 -1.792 0.083 RESID 80 (Y): 2.034 -0.024 -2.542 -1.885 -1.185 0.351 RESID 81 (A): 3.877 0.453 -1.531 -2.792 0.153 -0.530 RESID 82 (Y): 7.228 -0.021 0.137 0.515 -3.819 1.705 RESID 83 (G): 1.896 ----- 2.445 1.472 ----- 0.620 RESID 84 (A): ----- -0.980 -0.163 -0.066 0.201 ----- RESID 85 (T): -3.979 -0.204 1.728 1.528 -0.163 -0.055 RESID 86 (G): -2.283 ----- -1.402 0.573 ----- -0.376 RESID 87 (H): 1.397 0.313 -0.894 0.399 1.693 0.784 RESID 88 (P): ----- -0.165 -0.816 1.451 0.128 ----- RESID 89 (G): 0.123 ----- -0.701 0.120 ----- -0.119 RESID 90 (I): -2.991 0.043 -1.502 0.321 2.582 0.464 RESID 91 (I): -0.923 0.184 0.540 -0.640 3.965 0.707 RESID 92 (P): ----- 0.034 ----- ----- -0.337 ----- RESID 93 (P): ----- -0.690 -1.270 0.525 0.795 ----- RESID 94 (H): -0.624 -0.354 0.059 -0.424 0.246 -0.586 RESID 95 (A): 1.047 -0.166 1.500 1.792 -1.170 -0.029 RESID 96 (T): 3.836 0.198 0.068 0.612 -0.110 0.242 RESID 97 (L): -0.405 0.331 -0.485 -1.113 1.103 -0.382 RESID 98 (V): 2.507 0.624 0.679 -0.796 0.198 0.184 RESID 99 (F): -2.100 0.097 0.269 -1.127 -0.087 0.347 RESID 100 (D): -0.144 0.077 1.466 -0.450 -0.946 0.170 RESID 101 (V): 6.513 -0.443 -1.511 1.717 1.347 1.806 RESID 102 (E): 7.818 0.474 0.061 0.262 1.211 1.068 RESID 103 (L): 2.608 0.350 -1.583 -0.348 0.925 -0.125 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 80 Average Difference: -0.108 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 98 Average Difference: 0.049 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 86 Average Difference: -0.009 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 86 Average Difference: -0.308 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 76 Average Difference: -0.175 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 80 Average Difference: -0.185 +/- 0.644 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.605 -0.120 RESID -2 (P): C 176.570 176.570 176.469 0.101 RESID -2 (P): CA 63.243 63.243 62.905 0.338 RESID -2 (P): CB 32.290 32.290 31.934 0.356 RESID -1 (S): N 116.659 116.659 116.242 0.417 RESID -1 (S): HA 4.422 4.422 4.306 0.116 RESID -1 (S): C 174.384 174.384 173.655 0.729 RESID -1 (S): CA 58.230 58.230 59.130 -0.900 RESID -1 (S): CB 63.838 63.838 63.247 0.591 RESID -1 (S): H 8.542 8.542 8.308 0.234 RESID 0 (M): N 122.115 122.115 124.837 -2.722 RESID 0 (M): HA 4.441 4.441 4.683 -0.242 RESID 0 (M): C 176.182 176.182 175.318 0.864 RESID 0 (M): CA 55.346 55.346 54.885 0.461 RESID 0 (M): CB 33.248 33.248 34.884 -1.636 RESID 0 (M): H 8.356 8.356 8.168 0.188 RESID 1 (G): N 110.724 110.724 109.285 1.439 RESID 1 (G): C 172.468 172.468 172.079 0.389 RESID 1 (G): CA 45.585 45.585 44.753 0.832 RESID 1 (G): H 8.157 8.157 7.992 0.165 RESID 2 (V): N 117.765 117.765 118.774 -1.009 RESID 2 (V): HA 4.889 4.889 5.207 -0.318 RESID 2 (V): C 173.396 173.396 174.043 -0.647 RESID 2 (V): CA 59.731 59.731 60.206 -0.476 RESID 2 (V): CB 34.600 34.600 34.749 -0.149 RESID 2 (V): H 7.471 7.471 7.210 0.261 RESID 3 (Q): N 126.962 126.962 128.374 -1.412 RESID 3 (Q): HA 4.686 4.686 4.691 -0.005 RESID 3 (Q): C 174.658 174.658 174.890 -0.232 RESID 3 (Q): CA 54.379 54.379 54.843 -0.464 RESID 3 (Q): CB 31.669 31.669 31.386 0.283 RESID 3 (Q): H 8.514 8.514 8.197 0.317 RESID 4 (V): N 125.396 125.396 125.855 -0.459 RESID 4 (V): HA 4.520 4.520 4.309 0.211 RESID 4 (V): C 175.411 175.411 175.261 0.150 RESID 4 (V): CA 61.993 61.993 61.837 0.155 RESID 4 (V): CB 33.355 33.355 32.665 0.690 RESID 4 (V): H 8.823 8.823 8.764 0.059 RESID 5 (E): N 128.706 128.706 127.988 0.718 RESID 5 (E): HA 4.782 4.782 4.633 0.149 RESID 5 (E): C 175.830 175.830 175.771 0.059 RESID 5 (E): CA 54.451 54.451 54.446 0.005 RESID 5 (E): CB 32.818 32.818 30.859 1.959 RESID 5 (E): H 9.024 9.024 8.668 0.356 RESID 6 (T): N 124.408 124.408 120.717 3.691 RESID 6 (T): HA 3.898 3.898 4.249 -0.351 RESID 6 (T): C 173.675 173.675 174.021 -0.346 RESID 6 (T): CA 66.715 66.715 63.575 3.140 RESID 6 (T): CB 68.934 68.934 69.399 -0.465 RESID 6 (T): H 9.173 9.173 8.710 0.463 RESID 7 (I): N 129.476 129.476 126.782 2.694 RESID 7 (I): HA 4.071 4.071 4.276 -0.205 RESID 7 (I): C 175.768 175.768 176.302 -0.534 RESID 7 (I): CA 63.285 63.285 61.862 1.423 RESID 7 (I): CB 39.659 39.659 39.451 0.208 RESID 7 (I): H 9.329 9.329 9.038 0.291 RESID 8 (S): N 114.774 114.774 115.586 -0.812 RESID 8 (S): HA 4.987 4.987 4.954 0.033 RESID 8 (S): C 171.895 171.895 172.202 -0.307 RESID 8 (S): CA 55.577 55.577 54.870 0.707 RESID 8 (S): CB 64.384 64.384 64.806 -0.422 RESID 8 (S): H 8.300 8.300 7.994 0.306 RESID 9 (P): HA 4.331 4.331 4.596 -0.265 RESID 9 (P): C 177.628 177.628 176.694 0.934 RESID 9 (P): CA 63.646 63.646 62.445 1.201 RESID 9 (P): CB 32.910 32.910 32.777 0.133 RESID 10 (G): N 107.910 107.910 112.790 -4.880 RESID 10 (G): C 174.203 174.203 174.217 -0.014 RESID 10 (G): CA 44.176 44.176 45.007 -0.831 RESID 10 (G): H 8.464 8.464 8.066 0.398 RESID 11 (D): N 118.911 118.911 121.511 -2.600 RESID 11 (D): HA 4.289 4.289 4.533 -0.244 RESID 11 (D): C 178.317 178.317 177.422 0.895 RESID 11 (D): CA 54.629 54.629 55.380 -0.751 RESID 11 (D): CB 39.382 39.382 41.864 -2.482 RESID 11 (D): H 8.049 8.049 8.078 -0.029 RESID 12 (G): N 108.262 108.262 107.317 0.945 RESID 12 (G): C 173.279 173.279 174.428 -1.149 RESID 12 (G): CA 46.049 46.049 45.928 0.121 RESID 12 (G): H 8.719 8.719 8.090 0.629 RESID 13 (R): N 117.671 117.671 116.410 1.261 RESID 13 (R): HA 4.709 4.709 4.705 0.004 RESID 13 (R): C 175.038 175.038 174.767 0.271 RESID 13 (R): CA 56.794 56.794 55.687 1.107 RESID 13 (R): CB 34.416 34.416 31.710 2.706 RESID 13 (R): H 8.539 8.539 8.046 0.493 RESID 14 (T): N 125.323 125.323 118.112 7.211 RESID 14 (T): HA 4.205 4.205 4.709 -0.504 RESID 14 (T): C 172.353 172.353 172.795 -0.442 RESID 14 (T): CA 62.060 62.060 61.757 0.303 RESID 14 (T): CB 66.395 66.395 69.121 -2.726 RESID 14 (T): H 10.197 10.197 7.736 2.461 RESID 15 (F): N 124.865 124.865 126.219 -1.354 RESID 15 (F): HA 5.232 5.232 5.008 0.224 RESID 15 (F): C 174.388 174.388 174.870 -0.482 RESID 15 (F): CA 54.495 54.495 55.504 -1.009 RESID 15 (F): CB 39.883 39.883 39.555 0.328 RESID 15 (F): H 8.086 8.086 8.768 -0.682 RESID 19 (G): N 112.901 112.901 112.943 -0.042 RESID 19 (G): C 174.204 174.204 173.256 0.948 RESID 19 (G): CA 44.943 44.943 45.411 -0.468 RESID 19 (G): H 8.682 8.682 8.760 -0.078 RESID 20 (Q): N 118.698 118.698 119.052 -0.354 RESID 20 (Q): HA 4.497 4.497 4.523 -0.026 RESID 20 (Q): C 174.974 174.974 175.378 -0.404 RESID 20 (Q): CA 56.335 56.335 53.406 2.929 RESID 20 (Q): CB 30.891 30.891 30.040 0.851 RESID 20 (Q): H 8.103 8.103 7.877 0.226 RESID 21 (T): N 119.715 119.715 115.978 3.737 RESID 21 (T): HA 4.457 4.457 4.550 -0.093 RESID 21 (T): C 173.797 173.797 174.484 -0.687 RESID 21 (T): CA 63.067 63.067 62.414 0.653 RESID 21 (T): CB 68.825 68.825 68.978 -0.153 RESID 21 (T): H 8.729 8.729 8.373 0.356 RESID 22 (C): N 126.008 126.008 126.665 -0.657 RESID 22 (C): HA 4.269 4.269 4.575 -0.306 RESID 22 (C): C 172.458 172.458 173.947 -1.489 RESID 22 (C): CA 58.011 58.011 57.721 0.290 RESID 22 (C): CB 28.794 28.794 28.481 0.313 RESID 22 (C): H 8.826 8.826 8.643 0.183 RESID 23 (V): N 123.456 123.456 128.337 -4.881 RESID 23 (V): HA 4.595 4.595 4.244 0.351 RESID 23 (V): C 175.899 175.899 175.103 0.796 RESID 23 (V): CA 61.411 61.411 62.482 -1.071 RESID 23 (V): CB 31.277 31.277 30.727 0.551 RESID 23 (V): H 8.063 8.063 8.884 -0.821 RESID 24 (V): N 118.126 118.126 121.063 -2.937 RESID 24 (V): HA 5.852 5.852 4.928 0.924 RESID 24 (V): C 175.589 175.589 174.435 1.154 RESID 24 (V): CA 57.962 57.962 59.785 -1.823 RESID 24 (V): CB 35.885 35.885 36.338 -0.453 RESID 24 (V): H 9.620 9.620 8.832 0.788 RESID 25 (H): N 118.824 118.824 122.546 -3.722 RESID 25 (H): HA 5.865 5.865 5.100 0.765 RESID 25 (H): C 176.663 176.663 174.766 1.897 RESID 25 (H): CA 54.463 54.463 55.679 -1.216 RESID 25 (H): CB 35.454 35.454 31.414 4.040 RESID 25 (H): H 8.579 8.579 8.355 0.224 RESID 26 (Y): N 118.524 118.524 123.449 -4.925 RESID 26 (Y): HA 6.441 6.441 5.579 0.862 RESID 26 (Y): C 173.864 173.864 174.398 -0.534 RESID 26 (Y): CA 55.934 55.934 55.177 0.757 RESID 26 (Y): CB 44.380 44.380 40.872 3.508 RESID 26 (Y): H 9.937 9.937 9.038 0.899 RESID 27 (T): N 117.098 117.098 114.884 2.214 RESID 27 (T): HA 4.482 4.482 4.682 -0.200 RESID 27 (T): C 172.648 172.648 173.732 -1.084 RESID 27 (T): CA 63.163 63.163 61.755 1.408 RESID 27 (T): CB 72.324 72.324 70.468 1.856 RESID 27 (T): H 8.716 8.716 8.623 0.093 RESID 28 (G): N 115.590 115.590 113.764 1.826 RESID 28 (G): C 171.083 171.083 171.444 -0.361 RESID 28 (G): CA 45.419 45.419 43.237 2.182 RESID 28 (G): H 9.316 9.316 9.193 0.123 RESID 29 (M): N 125.723 125.723 124.435 1.288 RESID 29 (M): HA 5.251 5.251 4.610 0.641 RESID 29 (M): C 175.508 175.508 175.604 -0.096 RESID 29 (M): CA 54.221 54.221 54.144 0.077 RESID 29 (M): CB 37.913 37.913 36.606 1.307 RESID 29 (M): H 9.192 9.192 8.781 0.411 RESID 30 (L): N 119.150 119.150 123.656 -4.506 RESID 30 (L): HA 4.772 4.772 4.236 0.536 RESID 30 (L): C 179.278 179.278 178.756 0.522 RESID 30 (L): CA 54.169 54.169 55.935 -1.766 RESID 30 (L): CB 41.634 41.634 42.641 -1.007 RESID 30 (L): H 8.433 8.433 8.818 -0.385 RESID 31 (E): N 120.636 120.636 121.084 -0.448 RESID 31 (E): HA 3.816 3.816 4.003 -0.187 RESID 31 (E): C 176.568 176.568 177.385 -0.817 RESID 31 (E): CA 59.788 59.788 59.229 0.559 RESID 31 (E): CB 29.883 29.883 29.699 0.184 RESID 31 (E): H 9.110 9.110 9.034 0.076 RESID 32 (D): N 115.429 115.429 115.232 0.197 RESID 32 (D): HA 4.420 4.420 4.700 -0.280 RESID 32 (D): C 177.209 177.209 176.260 0.949 RESID 32 (D): CA 53.556 53.556 54.413 -0.857 RESID 32 (D): CB 40.030 40.030 41.540 -1.510 RESID 32 (D): H 7.826 7.826 8.289 -0.463 RESID 37 (D): N 118.871 118.871 122.111 -3.240 RESID 37 (D): HA 4.827 4.827 5.011 -0.184 RESID 37 (D): C 174.807 174.807 174.019 0.788 RESID 37 (D): CA 54.739 54.739 54.929 -0.190 RESID 37 (D): CB 44.386 44.386 45.245 -0.858 RESID 37 (D): H 6.765 6.765 7.726 -0.961 RESID 38 (S): N 118.532 118.532 120.177 -1.645 RESID 38 (S): HA 4.581 4.581 4.839 -0.258 RESID 38 (S): C 174.967 174.967 175.367 -0.400 RESID 38 (S): CA 57.033 57.033 57.061 -0.028 RESID 38 (S): CB 64.862 64.862 65.690 -0.828 RESID 38 (S): H 8.196 8.196 8.442 -0.246 RESID 39 (S): N 124.920 124.920 120.391 4.529 RESID 39 (S): HA 4.131 4.131 4.393 -0.262 RESID 39 (S): C 177.101 177.101 176.472 0.629 RESID 39 (S): CA 61.690 61.690 60.907 0.783 RESID 39 (S): CB 61.632 61.632 63.422 -1.790 RESID 39 (S): H 7.872 7.872 8.027 -0.155 RESID 40 (R): N 124.309 124.309 120.895 3.414 RESID 40 (R): HA 3.607 3.607 4.299 -0.692 RESID 40 (R): C 179.844 179.844 178.321 1.523 RESID 40 (R): CA 58.859 58.859 58.652 0.207 RESID 40 (R): CB 28.763 28.763 29.492 -0.729 RESID 40 (R): H 7.617 7.617 7.765 -0.148 RESID 41 (D): N 118.394 118.394 120.440 -2.046 RESID 41 (D): HA 4.314 4.314 4.464 -0.150 RESID 41 (D): C 176.750 176.750 177.152 -0.402 RESID 41 (D): CA 56.536 56.536 56.947 -0.411 RESID 41 (D): CB 40.095 40.095 40.350 -0.255 RESID 41 (D): H 7.079 7.079 8.538 -1.459 RESID 42 (R): N 115.037 115.037 117.214 -2.177 RESID 42 (R): HA 4.431 4.431 4.407 0.024 RESID 42 (R): C 175.430 175.430 175.692 -0.262 RESID 42 (R): CA 56.099 56.099 55.757 0.342 RESID 42 (R): CB 31.577 31.577 30.415 1.162 RESID 42 (R): H 6.859 6.859 7.739 -0.880 RESID 49 (M): N 123.105 123.105 120.459 2.646 RESID 49 (M): HA 4.681 4.681 5.072 -0.391 RESID 49 (M): C 176.492 176.492 175.216 1.276 RESID 49 (M): CA 54.487 54.487 54.366 0.121 RESID 49 (M): CB 33.755 33.755 33.914 -0.160 RESID 49 (M): H 9.261 9.261 8.481 0.780 RESID 50 (L): N 131.689 131.689 124.026 7.663 RESID 50 (L): HA 4.210 4.210 4.695 -0.485 RESID 50 (L): C 177.825 177.825 178.223 -0.398 RESID 50 (L): CA 57.249 57.249 54.263 2.986 RESID 50 (L): CB 41.752 41.752 41.904 -0.152 RESID 50 (L): H 8.633 8.633 7.917 0.716 RESID 54 (E): N 117.417 117.417 119.330 -1.913 RESID 54 (E): HA 4.220 4.220 4.299 -0.079 RESID 54 (E): C 176.221 176.221 176.367 -0.146 RESID 54 (E): CA 57.447 57.447 58.045 -0.599 RESID 54 (E): CB 31.200 31.200 30.467 0.733 RESID 54 (E): H 9.389 9.389 8.881 0.508 RESID 55 (V): N 108.426 108.426 115.150 -6.724 RESID 55 (V): HA 4.314 4.314 4.167 0.147 RESID 55 (V): C 175.226 175.226 175.449 -0.223 RESID 55 (V): CA 57.461 57.461 59.715 -2.254 RESID 55 (V): CB 35.557 35.557 32.579 2.978 RESID 55 (V): H 6.820 6.820 7.454 -0.634 RESID 56 (I): N 111.618 111.618 113.329 -1.711 RESID 56 (I): HA 3.853 3.853 4.078 -0.225 RESID 56 (I): C 177.344 177.344 176.444 0.900 RESID 56 (I): CA 61.975 61.975 60.446 1.529 RESID 56 (I): CB 38.342 38.342 38.071 0.271 RESID 56 (I): H 7.404 7.404 7.303 0.101 RESID 57 (R): N 124.436 124.436 123.739 0.697 RESID 57 (R): HA 4.063 4.063 4.008 0.055 RESID 57 (R): C 179.428 179.428 178.559 0.869 RESID 57 (R): CA 59.838 59.838 59.756 0.082 RESID 57 (R): CB 30.630 30.630 30.168 0.462 RESID 57 (R): H 8.631 8.631 8.500 0.131 RESID 58 (G): N 107.151 107.151 105.053 2.098 RESID 58 (G): C 175.210 175.210 175.475 -0.265 RESID 58 (G): CA 47.621 47.621 46.693 0.928 RESID 58 (G): H 9.688 9.688 7.989 1.699 RESID 59 (W): N 119.956 119.956 121.502 -1.546 RESID 59 (W): HA 4.227 4.227 4.529 -0.302 RESID 59 (W): C 177.529 177.529 178.631 -1.102 RESID 59 (W): CA 59.681 59.681 58.719 0.962 RESID 59 (W): CB 29.092 29.092 29.400 -0.308 RESID 59 (W): H 7.534 7.534 7.546 -0.012 RESID 60 (E): N 118.374 118.374 118.978 -0.604 RESID 60 (E): HA 3.890 3.890 4.191 -0.301 RESID 60 (E): C 178.377 178.377 179.360 -0.983 RESID 60 (E): CA 61.081 61.081 59.994 1.087 RESID 60 (E): CB 29.417 29.417 29.536 -0.119 RESID 60 (E): H 7.275 7.275 8.046 -0.771 RESID 61 (E): N 113.896 113.896 117.897 -4.001 RESID 61 (E): HA 4.149 4.149 4.339 -0.190 RESID 61 (E): C 179.320 179.320 178.360 0.960 RESID 61 (E): CA 58.633 58.633 57.810 0.823 RESID 61 (E): CB 29.872 29.872 29.836 0.036 RESID 61 (E): H 8.390 8.390 8.203 0.187 RESID 62 (G): N 106.899 106.899 108.297 -1.398 RESID 62 (G): C 174.585 174.585 176.134 -1.549 RESID 62 (G): CA 47.194 47.194 46.248 0.946 RESID 62 (G): H 7.932 7.932 7.643 0.289 RESID 63 (V): N 120.730 120.730 122.610 -1.880 RESID 63 (V): HA 3.927 3.927 3.871 0.056 RESID 63 (V): C 177.334 177.334 177.447 -0.113 RESID 63 (V): CA 65.419 65.419 65.296 0.123 RESID 63 (V): CB 31.126 31.126 31.503 -0.377 RESID 63 (V): H 8.688 8.688 8.621 0.067 RESID 64 (A): N 117.132 117.132 120.533 -3.401 RESID 64 (A): HA 4.014 4.014 4.319 -0.305 RESID 64 (A): C 177.759 177.759 178.231 -0.472 RESID 64 (A): CA 54.526 54.526 53.844 0.682 RESID 64 (A): CB 18.715 18.715 18.657 0.058 RESID 64 (A): H 7.160 7.160 8.125 -0.965 RESID 65 (Q): N 112.231 112.231 116.253 -4.022 RESID 65 (Q): HA 4.359 4.359 4.412 -0.053 RESID 65 (Q): C 175.568 175.568 175.909 -0.341 RESID 65 (Q): CA 55.459 55.459 56.113 -0.654 RESID 65 (Q): CB 30.028 30.028 29.538 0.490 RESID 65 (Q): H 7.143 7.143 7.857 -0.714 RESID 66 (M): N 122.412 122.412 117.977 4.435 RESID 66 (M): HA 4.788 4.788 4.744 0.044 RESID 66 (M): C 172.467 172.467 175.104 -2.637 RESID 66 (M): CA 55.118 55.118 54.393 0.725 RESID 66 (M): CB 35.667 35.667 34.774 0.893 RESID 66 (M): H 7.965 7.965 7.462 0.503 RESID 67 (S): N 107.611 107.611 114.193 -6.582 RESID 67 (S): HA 4.833 4.833 4.137 0.696 RESID 67 (S): C 176.275 176.275 174.434 1.841 RESID 67 (S): CA 54.465 54.465 55.977 -1.512 RESID 67 (S): CB 65.982 65.982 64.734 1.248 RESID 67 (S): H 8.182 8.182 8.134 0.048 RESID 68 (V): N 119.266 119.266 120.893 -1.627 RESID 68 (V): HA 3.105 3.105 3.601 -0.496 RESID 68 (V): C 176.390 176.390 176.732 -0.342 RESID 68 (V): CA 67.074 67.074 64.826 2.248 RESID 68 (V): CB 31.503 31.503 29.927 1.576 RESID 68 (V): H 7.650 7.650 8.653 -1.003 RESID 69 (G): N 116.900 116.900 114.794 2.106 RESID 69 (G): C 173.934 173.934 173.677 0.257 RESID 69 (G): CA 44.407 44.407 44.982 -0.575 RESID 69 (G): H 8.855 8.855 8.686 0.169 RESID 70 (Q): N 123.210 123.210 120.362 2.848 RESID 70 (Q): HA 4.035 4.035 4.749 -0.714 RESID 70 (Q): C 173.663 173.663 174.363 -0.700 RESID 70 (Q): CA 55.788 55.788 54.698 1.090 RESID 70 (Q): CB 30.551 30.551 31.627 -1.076 RESID 70 (Q): H 8.607 8.607 7.902 0.705 RESID 71 (R): N 124.586 124.586 125.445 -0.859 RESID 71 (R): HA 5.660 5.660 4.844 0.816 RESID 71 (R): C 175.582 175.582 173.947 1.635 RESID 71 (R): CA 53.936 53.936 54.690 -0.754 RESID 71 (R): CB 33.739 33.739 32.664 1.075 RESID 71 (R): H 8.802 8.802 8.656 0.146 RESID 75 (T): N 121.856 121.856 121.043 0.813 RESID 75 (T): HA 5.052 5.052 4.769 0.283 RESID 75 (T): C 175.079 175.079 173.525 1.554 RESID 75 (T): CA 63.355 63.355 62.480 0.875 RESID 75 (T): CB 68.790 68.790 69.204 -0.414 RESID 75 (T): H 8.884 8.884 8.788 0.096 RESID 76 (I): N 129.859 129.859 128.308 1.551 RESID 76 (I): HA 4.680 4.680 4.721 -0.041 RESID 76 (I): C 173.943 173.943 175.683 -1.740 RESID 76 (I): CA 60.898 60.898 58.517 2.381 RESID 76 (I): CB 41.236 41.236 39.228 2.008 RESID 76 (I): H 9.864 9.864 8.895 0.969 RESID 77 (S): N 123.243 123.243 120.162 3.081 RESID 77 (S): HA 4.732 4.732 5.145 -0.413 RESID 77 (S): C 173.647 173.647 174.129 -0.482 RESID 77 (S): CA 57.726 57.726 55.402 2.324 RESID 77 (S): CB 62.763 62.763 63.500 -0.737 RESID 77 (S): H 8.612 8.612 8.326 0.286 RESID 78 (P): HA 4.488 4.488 4.365 0.123 RESID 78 (P): C 180.133 180.133 177.015 3.118 RESID 78 (P): CA 65.828 65.828 65.050 0.778 RESID 78 (P): CB 30.995 30.995 32.100 -1.105 RESID 79 (D): N 115.934 115.934 115.775 0.159 RESID 79 (D): HA 4.390 4.390 4.547 -0.157 RESID 79 (D): C 176.810 176.810 177.315 -0.505 RESID 79 (D): CA 56.159 56.159 56.201 -0.042 RESID 79 (D): CB 39.361 39.361 41.153 -1.792 RESID 79 (D): H 8.799 8.799 8.667 0.132 RESID 80 (Y): N 120.969 120.969 118.897 2.072 RESID 80 (Y): HA 4.377 4.377 4.427 -0.050 RESID 80 (Y): C 173.332 173.332 176.631 -3.299 RESID 80 (Y): CA 57.597 57.597 59.553 -1.956 RESID 80 (Y): CB 38.903 38.903 39.864 -0.961 RESID 80 (Y): H 8.116 8.116 7.704 0.412 RESID 81 (A): N 125.669 125.669 122.722 2.947 RESID 81 (A): HA 4.421 4.421 3.989 0.432 RESID 81 (A): C 175.888 175.888 177.248 -1.360 RESID 81 (A): CA 51.701 51.701 54.561 -2.860 RESID 81 (A): CB 19.334 19.334 19.100 0.234 RESID 81 (A): H 7.801 7.801 8.378 -0.577 RESID 82 (Y): N 122.080 122.080 114.780 7.300 RESID 82 (Y): HA 4.566 4.566 4.591 -0.025 RESID 82 (Y): C 176.653 176.653 176.483 0.170 RESID 82 (Y): CA 58.865 58.865 58.466 0.399 RESID 82 (Y): CB 37.995 37.995 41.716 -3.721 RESID 82 (Y): H 9.321 9.321 7.610 1.711 RESID 83 (G): N 108.394 108.394 106.611 1.783 RESID 83 (G): C 175.214 175.214 172.799 2.415 RESID 83 (G): CA 46.827 46.827 45.345 1.482 RESID 83 (G): H 8.535 8.535 7.908 0.627 RESID 84 (A): HA 3.273 3.273 4.367 -1.094 RESID 84 (A): C 177.536 177.536 177.846 -0.310 RESID 84 (A): CA 53.514 53.514 53.630 -0.116 RESID 84 (A): CB 19.318 19.318 18.813 0.505 RESID 85 (T): N 109.341 109.341 113.408 -4.067 RESID 85 (T): HA 4.038 4.038 4.227 -0.189 RESID 85 (T): C 177.149 177.149 175.110 2.039 RESID 85 (T): CA 64.040 64.040 62.255 1.785 RESID 85 (T): CB 69.466 69.466 69.656 -0.190 RESID 85 (T): H 7.927 7.927 7.974 -0.047 RESID 86 (G): N 106.961 106.961 109.446 -2.485 RESID 86 (G): C 171.567 171.567 172.828 -1.261 RESID 86 (G): CA 45.151 45.151 44.505 0.646 RESID 86 (G): H 7.341 7.341 7.647 -0.306 RESID 87 (H): N 121.870 121.870 120.280 1.590 RESID 87 (H): HA 4.967 4.967 4.655 0.312 RESID 87 (H): C 172.750 172.750 173.677 -0.927 RESID 87 (H): CA 53.029 53.029 52.647 0.382 RESID 87 (H): CB 32.349 32.349 30.612 1.737 RESID 87 (H): H 8.799 8.799 8.016 0.783 RESID 88 (P): HA 4.132 4.132 4.303 -0.171 RESID 88 (P): C 176.585 176.585 177.442 -0.857 RESID 88 (P): CA 65.123 65.123 63.683 1.440 RESID 88 (P): CB 31.851 31.851 31.737 0.114 RESID 89 (G): N 113.445 113.445 113.167 0.278 RESID 89 (G): C 174.030 174.030 174.699 -0.669 RESID 89 (G): CA 45.251 45.251 45.141 0.110 RESID 89 (G): H 8.571 8.571 8.704 -0.133 RESID 90 (I): N 118.128 118.128 121.042 -2.914 RESID 90 (I): HA 4.252 4.252 4.220 0.032 RESID 90 (I): C 174.403 174.403 175.910 -1.507 RESID 90 (I): CA 62.855 62.855 62.514 0.341 RESID 90 (I): CB 41.565 41.565 39.072 2.493 RESID 90 (I): H 8.103 8.103 7.600 0.503 RESID 91 (I): N 119.444 119.444 120.177 -0.733 RESID 91 (I): HA 4.506 4.506 4.303 0.203 RESID 91 (I): C 174.345 174.345 173.940 0.405 RESID 91 (I): CA 56.335 56.335 57.043 -0.708 RESID 91 (I): CB 40.719 40.719 36.526 4.193 RESID 91 (I): H 8.241 8.241 7.560 0.681 RESID 92 (P): HA 4.717 4.717 4.659 0.058 RESID 92 (P): CB 31.011 31.011 31.294 -0.283 RESID 93 (P): HA 3.617 3.617 4.313 -0.696 RESID 93 (P): C 175.714 175.714 176.985 -1.271 RESID 93 (P): CA 63.618 63.618 63.080 0.538 RESID 93 (P): CB 33.171 33.171 32.390 0.781 RESID 94 (H): N 115.851 115.851 116.490 -0.639 RESID 94 (H): HA 3.804 3.804 4.161 -0.357 RESID 94 (H): C 173.821 173.821 173.763 0.058 RESID 94 (H): CA 57.145 57.145 57.568 -0.423 RESID 94 (H): CB 27.977 27.977 27.739 0.238 RESID 94 (H): H 7.934 7.934 8.522 -0.588 RESID 95 (A): N 122.072 122.072 120.720 1.352 RESID 95 (A): HA 4.459 4.459 4.681 -0.222 RESID 95 (A): C 177.246 177.246 175.663 1.583 RESID 95 (A): CA 52.728 52.728 50.868 1.860 RESID 95 (A): CB 20.567 20.567 21.869 -1.302 RESID 95 (A): H 7.706 7.706 7.738 -0.032 RESID 96 (T): N 122.875 122.875 119.691 3.184 RESID 96 (T): HA 4.650 4.650 4.375 0.275 RESID 96 (T): C 173.818 173.818 173.797 0.021 RESID 96 (T): CA 63.778 63.778 63.527 0.251 RESID 96 (T): CB 69.588 69.588 69.788 -0.200 RESID 96 (T): H 8.448 8.448 8.205 0.243 RESID 97 (L): N 124.809 124.809 125.103 -0.294 RESID 97 (L): HA 5.110 5.110 4.704 0.406 RESID 97 (L): C 175.041 175.041 175.180 -0.139 RESID 97 (L): CA 52.832 52.832 53.962 -1.130 RESID 97 (L): CB 46.391 46.391 45.505 0.886 RESID 97 (L): H 8.725 8.725 8.987 -0.262 RESID 98 (V): N 121.081 121.081 119.164 1.917 RESID 98 (V): HA 5.215 5.215 4.521 0.694 RESID 98 (V): C 175.150 175.150 174.535 0.615 RESID 98 (V): CA 60.662 60.662 61.673 -1.011 RESID 98 (V): CB 34.355 34.355 33.842 0.513 RESID 98 (V): H 8.692 8.692 8.523 0.169 RESID 99 (F): N 123.638 123.638 125.793 -2.155 RESID 99 (F): HA 5.754 5.754 5.638 0.116 RESID 99 (F): C 174.328 174.328 174.098 0.230 RESID 99 (F): CA 55.196 55.196 56.579 -1.383 RESID 99 (F): CB 43.396 43.396 43.798 -0.402 RESID 99 (F): H 9.724 9.724 9.287 0.437 RESID 100 (D): N 124.358 124.358 124.458 -0.100 RESID 100 (D): HA 5.164 5.164 5.056 0.108 RESID 100 (D): C 176.946 176.946 175.421 1.525 RESID 100 (D): CA 52.778 52.778 53.346 -0.568 RESID 100 (D): CB 42.320 42.320 43.212 -0.892 RESID 100 (D): H 8.775 8.775 8.604 0.171 RESID 101 (V): N 126.428 126.428 120.441 5.987 RESID 101 (V): HA 5.057 5.057 5.400 -0.343 RESID 101 (V): C 172.620 172.620 173.975 -1.355 RESID 101 (V): CA 61.041 61.041 59.261 1.780 RESID 101 (V): CB 35.481 35.481 34.956 0.525 RESID 101 (V): H 9.513 9.513 7.709 1.804 RESID 102 (E): N 128.393 128.393 121.248 7.145 RESID 102 (E): HA 5.392 5.392 4.913 0.479 RESID 102 (E): C 175.174 175.174 175.093 0.081 RESID 102 (E): CA 53.979 53.979 53.843 0.136 RESID 102 (E): CB 33.852 33.852 32.783 1.069 RESID 102 (E): H 9.285 9.285 8.209 1.076 RESID 103 (L): N 128.290 128.290 125.570 2.720 RESID 103 (L): HA 4.671 4.671 4.317 0.354 RESID 103 (L): C 174.266 174.266 175.862 -1.596 RESID 103 (L): CA 54.356 54.356 54.699 -0.343 RESID 103 (L): CB 41.465 41.465 40.551 0.914 RESID 103 (L): H 8.613 8.613 8.811 -0.198 N HA C CA CB H RESID -1 (S): 0.417 0.116 0.729 -0.900 0.591 0.234 RESID 0 (M): -2.722 -0.242 0.864 0.461 -1.636 0.188 RESID 1 (G): 1.439 ----- 0.389 0.832 ----- 0.165 RESID 2 (V): -1.009 -0.318 -0.647 -0.476 -0.149 0.261 RESID 3 (Q): -1.412 -0.005 -0.232 -0.464 0.283 0.317 RESID 4 (V): -0.459 0.211 0.150 0.155 0.690 0.059 RESID 5 (E): 0.718 0.149 0.059 0.005 1.959 0.356 RESID 6 (T): 3.691 -0.351 -0.346 3.140 -0.465 0.463 RESID 7 (I): 2.694 -0.205 -0.534 1.423 0.208 0.291 RESID 8 (S): -0.812 0.033 -0.307 0.707 -0.422 0.306 RESID 9 (P): ----- -0.265 0.934 1.201 0.133 ----- RESID 10 (G): -4.880 ----- -0.014 -0.831 ----- 0.398 RESID 11 (D): -2.600 -0.244 0.895 -0.751 -2.482 -0.029 RESID 12 (G): 0.945 ----- -1.149 0.121 ----- 0.629 RESID 13 (R): 1.261 0.004 0.271 1.107 2.706 0.493 RESID 14 (T): 7.211 -0.504 -0.442 0.303 -2.726 2.461 RESID 15 (F): -1.354 0.224 -0.482 -1.009 0.328 -0.682 RESID 19 (G): -0.042 ----- 0.948 -0.468 ----- -0.078 RESID 20 (Q): -0.354 -0.026 -0.404 2.929 0.851 0.226 RESID 21 (T): 3.737 -0.093 -0.687 0.653 -0.153 0.356 RESID 22 (C): -0.657 -0.306 -1.489 0.290 0.313 0.183 RESID 23 (V): -4.881 0.351 0.796 -1.071 0.551 -0.821 RESID 24 (V): -2.937 0.924 1.154 -1.823 -0.453 0.788 RESID 25 (H): -3.722 0.765 1.897 -1.216 4.040 0.224 RESID 26 (Y): -4.925 0.862 -0.534 0.757 3.508 0.899 RESID 27 (T): 2.214 -0.200 -1.084 1.408 1.856 0.093 RESID 28 (G): 1.826 ----- -0.361 2.182 ----- 0.123 RESID 29 (M): 1.288 0.641 -0.096 0.077 1.307 0.411 RESID 30 (L): -4.506 0.536 0.522 -1.766 -1.007 -0.385 RESID 31 (E): -0.448 -0.187 -0.817 0.559 0.184 0.076 RESID 32 (D): 0.197 -0.280 0.949 -0.857 -1.510 -0.463 RESID 37 (D): -3.240 -0.184 0.788 -0.190 -0.858 -0.961 RESID 38 (S): -1.645 -0.258 -0.400 -0.028 -0.828 -0.246 RESID 39 (S): 4.529 -0.262 0.629 0.783 -1.790 -0.155 RESID 40 (R): 3.414 -0.692 1.523 0.207 -0.729 -0.148 RESID 41 (D): -2.046 -0.150 -0.402 -0.411 -0.255 -1.459 RESID 42 (R): -2.177 0.024 -0.262 0.342 1.162 -0.880 RESID 49 (M): 2.646 -0.391 1.276 0.121 -0.160 0.780 RESID 50 (L): 7.663 -0.485 -0.398 2.986 -0.152 0.716 RESID 54 (E): -1.913 -0.079 -0.146 -0.599 0.733 0.508 RESID 55 (V): -6.724 0.147 -0.223 -2.254 2.978 -0.634 RESID 56 (I): -1.711 -0.225 0.900 1.529 0.271 0.101 RESID 57 (R): 0.697 0.055 0.869 0.082 0.462 0.131 RESID 58 (G): 2.098 ----- -0.265 0.928 ----- 1.699 RESID 59 (W): -1.546 -0.302 -1.102 0.962 -0.308 -0.012 RESID 60 (E): -0.604 -0.301 -0.983 1.087 -0.119 -0.771 RESID 61 (E): -4.001 -0.190 0.960 0.823 0.036 0.187 RESID 62 (G): -1.398 ----- -1.549 0.946 ----- 0.289 RESID 63 (V): -1.880 0.056 -0.113 0.123 -0.377 0.067 RESID 64 (A): -3.401 -0.305 -0.472 0.682 0.058 -0.965 RESID 65 (Q): -4.022 -0.053 -0.341 -0.654 0.490 -0.714 RESID 66 (M): 4.435 0.044 -2.637 0.725 0.893 0.503 RESID 67 (S): -6.582 0.696 1.841 -1.512 1.248 0.048 RESID 68 (V): -1.627 -0.496 -0.342 2.248 1.576 -1.003 RESID 69 (G): 2.106 ----- 0.257 -0.575 ----- 0.169 RESID 70 (Q): 2.848 -0.714 -0.700 1.090 -1.076 0.705 RESID 71 (R): -0.859 0.816 1.635 -0.754 1.075 0.146 RESID 75 (T): 0.813 0.283 1.554 0.875 -0.414 0.096 RESID 76 (I): 1.551 -0.041 -1.740 2.381 2.008 0.969 RESID 77 (S): 3.081 -0.413 -0.482 2.324 -0.737 0.286 RESID 78 (P): ----- 0.123 3.118 0.778 -1.105 ----- RESID 79 (D): 0.159 -0.157 -0.505 -0.042 -1.792 0.132 RESID 80 (Y): 2.072 -0.050 -3.299 -1.956 -0.961 0.412 RESID 81 (A): 2.947 0.432 -1.360 -2.860 0.234 -0.577 RESID 82 (Y): 7.300 -0.025 0.170 0.399 -3.721 1.711 RESID 83 (G): 1.783 ----- 2.415 1.482 ----- 0.627 RESID 84 (A): ----- -1.094 -0.310 -0.116 0.505 ----- RESID 85 (T): -4.067 -0.189 2.039 1.785 -0.190 -0.047 RESID 86 (G): -2.485 ----- -1.261 0.646 ----- -0.306 RESID 87 (H): 1.590 0.312 -0.927 0.382 1.737 0.783 RESID 88 (P): ----- -0.171 -0.857 1.440 0.114 ----- RESID 89 (G): 0.278 ----- -0.669 0.110 ----- -0.133 RESID 90 (I): -2.914 0.032 -1.507 0.341 2.493 0.503 RESID 91 (I): -0.733 0.203 0.405 -0.708 4.193 0.681 RESID 92 (P): ----- 0.058 ----- ----- -0.283 ----- RESID 93 (P): ----- -0.696 -1.271 0.538 0.781 ----- RESID 94 (H): -0.639 -0.357 0.058 -0.423 0.238 -0.588 RESID 95 (A): 1.352 -0.222 1.583 1.860 -1.302 -0.032 RESID 96 (T): 3.184 0.275 0.021 0.251 -0.200 0.243 RESID 97 (L): -0.294 0.406 -0.139 -1.130 0.886 -0.262 RESID 98 (V): 1.917 0.694 0.615 -1.011 0.513 0.169 RESID 99 (F): -2.155 0.116 0.230 -1.383 -0.402 0.437 RESID 100 (D): -0.100 0.108 1.525 -0.568 -0.892 0.171 RESID 101 (V): 5.987 -0.343 -1.355 1.780 0.525 1.804 RESID 102 (E): 7.145 0.479 0.081 0.136 1.069 1.076 RESID 103 (L): 2.720 0.354 -1.596 -0.343 0.914 -0.198 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 80 Average Difference: -0.068 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 98 Average Difference: 0.039 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 86 Average Difference: 0.024 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 86 Average Difference: -0.264 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 76 Average Difference: -0.229 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 80 Average Difference: -0.170 +/- 0.645 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.698 -0.213 RESID -2 (P): C 176.570 176.570 176.332 0.238 RESID -2 (P): CA 63.243 63.243 62.392 0.851 RESID -2 (P): CB 32.290 32.290 32.759 -0.469 RESID -1 (S): N 116.659 116.659 116.700 -0.041 RESID -1 (S): HA 4.422 4.422 4.749 -0.327 RESID -1 (S): C 174.384 174.384 174.279 0.105 RESID -1 (S): CA 58.230 58.230 58.009 0.221 RESID -1 (S): CB 63.838 63.838 64.924 -1.086 RESID -1 (S): H 8.542 8.542 8.437 0.105 RESID 0 (M): N 122.115 122.115 123.082 -0.967 RESID 0 (M): HA 4.441 4.441 4.706 -0.265 RESID 0 (M): C 176.182 176.182 176.511 -0.329 RESID 0 (M): CA 55.346 55.346 55.524 -0.178 RESID 0 (M): CB 33.248 33.248 34.170 -0.922 RESID 0 (M): H 8.356 8.356 8.622 -0.266 RESID 1 (G): N 110.724 110.724 110.622 0.102 RESID 1 (G): C 172.468 172.468 172.277 0.191 RESID 1 (G): CA 45.585 45.585 44.803 0.781 RESID 1 (G): H 8.157 8.157 8.023 0.134 RESID 2 (V): N 117.765 117.765 119.463 -1.698 RESID 2 (V): HA 4.889 4.889 5.287 -0.398 RESID 2 (V): C 173.396 173.396 174.116 -0.720 RESID 2 (V): CA 59.731 59.731 60.047 -0.316 RESID 2 (V): CB 34.600 34.600 34.291 0.309 RESID 2 (V): H 7.471 7.471 7.271 0.200 RESID 3 (Q): N 126.962 126.962 128.751 -1.789 RESID 3 (Q): HA 4.686 4.686 4.631 0.055 RESID 3 (Q): C 174.658 174.658 174.459 0.199 RESID 3 (Q): CA 54.379 54.379 54.637 -0.258 RESID 3 (Q): CB 31.669 31.669 31.045 0.624 RESID 3 (Q): H 8.514 8.514 8.144 0.370 RESID 4 (V): N 125.396 125.396 125.169 0.227 RESID 4 (V): HA 4.520 4.520 4.328 0.192 RESID 4 (V): C 175.411 175.411 175.356 0.055 RESID 4 (V): CA 61.993 61.993 61.689 0.304 RESID 4 (V): CB 33.355 33.355 32.861 0.494 RESID 4 (V): H 8.823 8.823 8.645 0.178 RESID 5 (E): N 128.706 128.706 128.128 0.578 RESID 5 (E): HA 4.782 4.782 4.617 0.165 RESID 5 (E): C 175.830 175.830 175.604 0.226 RESID 5 (E): CA 54.451 54.451 54.638 -0.187 RESID 5 (E): CB 32.818 32.818 31.150 1.668 RESID 5 (E): H 9.024 9.024 8.710 0.314 RESID 6 (T): N 124.408 124.408 120.280 4.128 RESID 6 (T): HA 3.898 3.898 4.225 -0.327 RESID 6 (T): C 173.675 173.675 174.179 -0.504 RESID 6 (T): CA 66.715 66.715 63.850 2.865 RESID 6 (T): CB 68.934 68.934 69.154 -0.220 RESID 6 (T): H 9.173 9.173 8.704 0.469 RESID 7 (I): N 129.476 129.476 127.396 2.080 RESID 7 (I): HA 4.071 4.071 4.292 -0.221 RESID 7 (I): C 175.768 175.768 176.400 -0.632 RESID 7 (I): CA 63.285 63.285 61.973 1.312 RESID 7 (I): CB 39.659 39.659 39.370 0.289 RESID 7 (I): H 9.329 9.329 8.995 0.334 RESID 8 (S): N 114.774 114.774 115.403 -0.629 RESID 8 (S): HA 4.987 4.987 4.951 0.036 RESID 8 (S): C 171.895 171.895 172.209 -0.314 RESID 8 (S): CA 55.577 55.577 54.903 0.674 RESID 8 (S): CB 64.384 64.384 64.814 -0.430 RESID 8 (S): H 8.300 8.300 7.993 0.307 RESID 9 (P): HA 4.331 4.331 4.602 -0.271 RESID 9 (P): C 177.628 177.628 176.674 0.954 RESID 9 (P): CA 63.646 63.646 62.458 1.188 RESID 9 (P): CB 32.910 32.910 32.792 0.118 RESID 10 (G): N 107.910 107.910 112.158 -4.248 RESID 10 (G): C 174.203 174.203 174.054 0.149 RESID 10 (G): CA 44.176 44.176 45.080 -0.904 RESID 10 (G): H 8.464 8.464 8.124 0.340 RESID 11 (D): N 118.911 118.911 121.589 -2.678 RESID 11 (D): HA 4.289 4.289 4.566 -0.277 RESID 11 (D): C 178.317 178.317 177.381 0.936 RESID 11 (D): CA 54.629 54.629 54.837 -0.208 RESID 11 (D): CB 39.382 39.382 42.045 -2.663 RESID 11 (D): H 8.049 8.049 7.929 0.120 RESID 12 (G): N 108.262 108.262 107.449 0.813 RESID 12 (G): C 173.279 173.279 174.439 -1.160 RESID 12 (G): CA 46.049 46.049 45.804 0.245 RESID 12 (G): H 8.719 8.719 8.107 0.612 RESID 13 (R): N 117.671 117.671 116.555 1.116 RESID 13 (R): HA 4.709 4.709 4.645 0.064 RESID 13 (R): C 175.038 175.038 175.074 -0.036 RESID 13 (R): CA 56.794 56.794 55.702 1.093 RESID 13 (R): CB 34.416 34.416 31.528 2.888 RESID 13 (R): H 8.539 8.539 8.033 0.506 RESID 14 (T): N 125.323 125.323 118.745 6.578 RESID 14 (T): HA 4.205 4.205 4.594 -0.389 RESID 14 (T): C 172.353 172.353 172.887 -0.534 RESID 14 (T): CA 62.060 62.060 61.059 1.000 RESID 14 (T): CB 66.395 66.395 69.270 -2.875 RESID 14 (T): H 10.197 10.197 7.610 2.587 RESID 15 (F): N 124.865 124.865 126.529 -1.664 RESID 15 (F): HA 5.232 5.232 5.109 0.123 RESID 15 (F): C 174.388 174.388 174.813 -0.425 RESID 15 (F): CA 54.495 54.495 54.901 -0.406 RESID 15 (F): CB 39.883 39.883 39.223 0.660 RESID 15 (F): H 8.086 8.086 8.732 -0.646 RESID 19 (G): N 112.901 112.901 112.969 -0.068 RESID 19 (G): C 174.204 174.204 173.407 0.797 RESID 19 (G): CA 44.943 44.943 45.387 -0.444 RESID 19 (G): H 8.682 8.682 8.498 0.184 RESID 20 (Q): N 118.698 118.698 119.722 -1.024 RESID 20 (Q): HA 4.497 4.497 4.719 -0.222 RESID 20 (Q): C 174.974 174.974 174.391 0.583 RESID 20 (Q): CA 56.335 56.335 53.548 2.787 RESID 20 (Q): CB 30.891 30.891 29.893 0.998 RESID 20 (Q): H 8.103 8.103 7.984 0.119 RESID 21 (T): N 119.715 119.715 116.477 3.238 RESID 21 (T): HA 4.457 4.457 4.871 -0.414 RESID 21 (T): C 173.797 173.797 174.337 -0.540 RESID 21 (T): CA 63.067 63.067 62.270 0.797 RESID 21 (T): CB 68.825 68.825 69.541 -0.716 RESID 21 (T): H 8.729 8.729 8.462 0.267 RESID 22 (C): N 126.008 126.008 125.301 0.707 RESID 22 (C): HA 4.269 4.269 4.689 -0.420 RESID 22 (C): C 172.458 172.458 173.493 -1.035 RESID 22 (C): CA 58.011 58.011 57.749 0.262 RESID 22 (C): CB 28.794 28.794 29.416 -0.622 RESID 22 (C): H 8.826 8.826 8.540 0.286 RESID 23 (V): N 123.456 123.456 128.027 -4.571 RESID 23 (V): HA 4.595 4.595 4.282 0.313 RESID 23 (V): C 175.899 175.899 174.874 1.025 RESID 23 (V): CA 61.411 61.411 62.384 -0.973 RESID 23 (V): CB 31.277 31.277 31.182 0.095 RESID 23 (V): H 8.063 8.063 8.920 -0.857 RESID 24 (V): N 118.126 118.126 121.591 -3.465 RESID 24 (V): HA 5.852 5.852 5.027 0.825 RESID 24 (V): C 175.589 175.589 174.333 1.256 RESID 24 (V): CA 57.962 57.962 59.255 -1.293 RESID 24 (V): CB 35.885 35.885 35.700 0.185 RESID 24 (V): H 9.620 9.620 8.868 0.752 RESID 25 (H): N 118.824 118.824 123.262 -4.438 RESID 25 (H): HA 5.865 5.865 5.243 0.622 RESID 25 (H): C 176.663 176.663 174.912 1.751 RESID 25 (H): CA 54.463 54.463 55.298 -0.835 RESID 25 (H): CB 35.454 35.454 31.859 3.595 RESID 25 (H): H 8.579 8.579 8.222 0.357 RESID 26 (Y): N 118.524 118.524 123.347 -4.823 RESID 26 (Y): HA 6.441 6.441 5.646 0.795 RESID 26 (Y): C 173.864 173.864 174.678 -0.814 RESID 26 (Y): CA 55.934 55.934 55.172 0.762 RESID 26 (Y): CB 44.380 44.380 40.980 3.400 RESID 26 (Y): H 9.937 9.937 9.129 0.808 RESID 27 (T): N 117.098 117.098 114.818 2.280 RESID 27 (T): HA 4.482 4.482 4.410 0.071 RESID 27 (T): C 172.648 172.648 173.493 -0.845 RESID 27 (T): CA 63.163 63.163 62.052 1.111 RESID 27 (T): CB 72.324 72.324 70.012 2.312 RESID 27 (T): H 8.716 8.716 8.729 -0.013 RESID 28 (G): N 115.590 115.590 114.066 1.524 RESID 28 (G): C 171.083 171.083 171.425 -0.342 RESID 28 (G): CA 45.419 45.419 43.410 2.009 RESID 28 (G): H 9.316 9.316 9.056 0.260 RESID 29 (M): N 125.723 125.723 124.271 1.452 RESID 29 (M): HA 5.251 5.251 4.546 0.705 RESID 29 (M): C 175.508 175.508 175.498 0.010 RESID 29 (M): CA 54.221 54.221 54.160 0.061 RESID 29 (M): CB 37.913 37.913 36.846 1.067 RESID 29 (M): H 9.192 9.192 8.757 0.435 RESID 30 (L): N 119.150 119.150 123.363 -4.213 RESID 30 (L): HA 4.772 4.772 4.240 0.532 RESID 30 (L): C 179.278 179.278 178.727 0.551 RESID 30 (L): CA 54.169 54.169 55.977 -1.808 RESID 30 (L): CB 41.634 41.634 42.611 -0.977 RESID 30 (L): H 8.433 8.433 8.786 -0.353 RESID 31 (E): N 120.636 120.636 120.957 -0.321 RESID 31 (E): HA 3.816 3.816 4.005 -0.189 RESID 31 (E): C 176.568 176.568 177.417 -0.849 RESID 31 (E): CA 59.788 59.788 59.237 0.551 RESID 31 (E): CB 29.883 29.883 29.695 0.188 RESID 31 (E): H 9.110 9.110 9.011 0.099 RESID 32 (D): N 115.429 115.429 115.220 0.209 RESID 32 (D): HA 4.420 4.420 4.697 -0.277 RESID 32 (D): C 177.209 177.209 176.257 0.952 RESID 32 (D): CA 53.556 53.556 54.420 -0.864 RESID 32 (D): CB 40.030 40.030 41.532 -1.502 RESID 32 (D): H 7.826 7.826 8.305 -0.479 RESID 37 (D): N 118.871 118.871 122.182 -3.311 RESID 37 (D): HA 4.827 4.827 4.676 0.151 RESID 37 (D): C 174.807 174.807 173.859 0.948 RESID 37 (D): CA 54.739 54.739 55.414 -0.675 RESID 37 (D): CB 44.386 44.386 43.525 0.861 RESID 37 (D): H 6.765 6.765 7.718 -0.953 RESID 38 (S): N 118.532 118.532 119.339 -0.807 RESID 38 (S): HA 4.581 4.581 4.748 -0.167 RESID 38 (S): C 174.967 174.967 175.146 -0.179 RESID 38 (S): CA 57.033 57.033 56.726 0.307 RESID 38 (S): CB 64.862 64.862 65.347 -0.485 RESID 38 (S): H 8.196 8.196 8.379 -0.183 RESID 39 (S): N 124.920 124.920 122.479 2.441 RESID 39 (S): HA 4.131 4.131 4.441 -0.310 RESID 39 (S): C 177.101 177.101 176.489 0.612 RESID 39 (S): CA 61.690 61.690 60.202 1.488 RESID 39 (S): CB 61.632 61.632 63.331 -1.699 RESID 39 (S): H 7.872 7.872 8.175 -0.303 RESID 40 (R): N 124.309 124.309 120.315 3.994 RESID 40 (R): HA 3.607 3.607 4.283 -0.676 RESID 40 (R): C 179.844 179.844 178.423 1.421 RESID 40 (R): CA 58.859 58.859 58.149 0.710 RESID 40 (R): CB 28.763 28.763 29.325 -0.562 RESID 40 (R): H 7.617 7.617 7.702 -0.085 RESID 41 (D): N 118.394 118.394 120.881 -2.487 RESID 41 (D): HA 4.314 4.314 4.471 -0.157 RESID 41 (D): C 176.750 176.750 177.177 -0.427 RESID 41 (D): CA 56.536 56.536 56.628 -0.092 RESID 41 (D): CB 40.095 40.095 40.882 -0.787 RESID 41 (D): H 7.079 7.079 8.009 -0.930 RESID 42 (R): N 115.037 115.037 116.971 -1.934 RESID 42 (R): HA 4.431 4.431 4.456 -0.025 RESID 42 (R): C 175.430 175.430 175.600 -0.170 RESID 42 (R): CA 56.099 56.099 55.710 0.389 RESID 42 (R): CB 31.577 31.577 30.732 0.845 RESID 42 (R): H 6.859 6.859 7.849 -0.990 RESID 49 (M): N 123.105 123.105 120.370 2.735 RESID 49 (M): HA 4.681 4.681 5.021 -0.340 RESID 49 (M): C 176.492 176.492 175.065 1.427 RESID 49 (M): CA 54.487 54.487 54.578 -0.091 RESID 49 (M): CB 33.755 33.755 35.382 -1.627 RESID 49 (M): H 9.261 9.261 8.645 0.616 RESID 50 (L): N 131.689 131.689 123.665 8.024 RESID 50 (L): HA 4.210 4.210 4.709 -0.499 RESID 50 (L): C 177.825 177.825 177.982 -0.157 RESID 50 (L): CA 57.249 57.249 54.220 3.029 RESID 50 (L): CB 41.752 41.752 41.489 0.264 RESID 50 (L): H 8.633 8.633 7.784 0.849 RESID 54 (E): N 117.417 117.417 119.246 -1.829 RESID 54 (E): HA 4.220 4.220 4.259 -0.039 RESID 54 (E): C 176.221 176.221 176.013 0.208 RESID 54 (E): CA 57.447 57.447 57.778 -0.331 RESID 54 (E): CB 31.200 31.200 30.506 0.694 RESID 54 (E): H 9.389 9.389 8.825 0.564 RESID 55 (V): N 108.426 108.426 112.682 -4.256 RESID 55 (V): HA 4.314 4.314 4.263 0.051 RESID 55 (V): C 175.226 175.226 174.589 0.637 RESID 55 (V): CA 57.461 57.461 59.472 -2.011 RESID 55 (V): CB 35.557 35.557 34.192 1.365 RESID 55 (V): H 6.820 6.820 7.219 -0.399 RESID 56 (I): N 111.618 111.618 113.896 -2.278 RESID 56 (I): HA 3.853 3.853 4.110 -0.257 RESID 56 (I): C 177.344 177.344 176.120 1.224 RESID 56 (I): CA 61.975 61.975 60.392 1.583 RESID 56 (I): CB 38.342 38.342 38.339 0.003 RESID 56 (I): H 7.404 7.404 7.475 -0.071 RESID 57 (R): N 124.436 124.436 123.708 0.728 RESID 57 (R): HA 4.063 4.063 4.013 0.050 RESID 57 (R): C 179.428 179.428 178.550 0.878 RESID 57 (R): CA 59.838 59.838 59.664 0.174 RESID 57 (R): CB 30.630 30.630 30.183 0.447 RESID 57 (R): H 8.631 8.631 8.462 0.169 RESID 58 (G): N 107.151 107.151 105.030 2.121 RESID 58 (G): C 175.210 175.210 175.459 -0.249 RESID 58 (G): CA 47.621 47.621 46.679 0.941 RESID 58 (G): H 9.688 9.688 7.974 1.714 RESID 59 (W): N 119.956 119.956 121.452 -1.496 RESID 59 (W): HA 4.227 4.227 4.526 -0.299 RESID 59 (W): C 177.529 177.529 178.602 -1.073 RESID 59 (W): CA 59.681 59.681 58.656 1.025 RESID 59 (W): CB 29.092 29.092 29.391 -0.299 RESID 59 (W): H 7.534 7.534 7.494 0.040 RESID 60 (E): N 118.374 118.374 119.065 -0.691 RESID 60 (E): HA 3.890 3.890 4.212 -0.322 RESID 60 (E): C 178.377 178.377 179.335 -0.958 RESID 60 (E): CA 61.081 61.081 59.973 1.108 RESID 60 (E): CB 29.417 29.417 29.494 -0.077 RESID 60 (E): H 7.275 7.275 7.966 -0.691 RESID 61 (E): N 113.896 113.896 117.363 -3.467 RESID 61 (E): HA 4.149 4.149 4.370 -0.222 RESID 61 (E): C 179.320 179.320 178.271 1.049 RESID 61 (E): CA 58.633 58.633 58.186 0.447 RESID 61 (E): CB 29.872 29.872 29.722 0.150 RESID 61 (E): H 8.390 8.390 8.161 0.229 RESID 62 (G): N 106.899 106.899 107.936 -1.037 RESID 62 (G): C 174.585 174.585 176.172 -1.587 RESID 62 (G): CA 47.194 47.194 46.005 1.189 RESID 62 (G): H 7.932 7.932 7.683 0.249 RESID 63 (V): N 120.730 120.730 122.365 -1.635 RESID 63 (V): HA 3.927 3.927 3.815 0.112 RESID 63 (V): C 177.334 177.334 177.274 0.060 RESID 63 (V): CA 65.419 65.419 65.204 0.215 RESID 63 (V): CB 31.126 31.126 31.932 -0.806 RESID 63 (V): H 8.688 8.688 8.570 0.118 RESID 64 (A): N 117.132 117.132 120.365 -3.233 RESID 64 (A): HA 4.014 4.014 4.312 -0.298 RESID 64 (A): C 177.759 177.759 178.104 -0.345 RESID 64 (A): CA 54.526 54.526 53.816 0.711 RESID 64 (A): CB 18.715 18.715 18.584 0.131 RESID 64 (A): H 7.160 7.160 8.130 -0.970 RESID 65 (Q): N 112.231 112.231 116.379 -4.148 RESID 65 (Q): HA 4.359 4.359 4.394 -0.035 RESID 65 (Q): C 175.568 175.568 175.768 -0.200 RESID 65 (Q): CA 55.459 55.459 55.967 -0.508 RESID 65 (Q): CB 30.028 30.028 29.460 0.568 RESID 65 (Q): H 7.143 7.143 7.829 -0.686 RESID 66 (M): N 122.412 122.412 118.423 3.989 RESID 66 (M): HA 4.788 4.788 4.807 -0.019 RESID 66 (M): C 172.467 172.467 174.718 -2.251 RESID 66 (M): CA 55.118 55.118 54.132 0.986 RESID 66 (M): CB 35.667 35.667 35.368 0.299 RESID 66 (M): H 7.965 7.965 7.510 0.455 RESID 67 (S): N 107.611 107.611 114.157 -6.546 RESID 67 (S): HA 4.833 4.833 4.538 0.295 RESID 67 (S): C 176.275 176.275 174.420 1.855 RESID 67 (S): CA 54.465 54.465 56.099 -1.634 RESID 67 (S): CB 65.982 65.982 64.948 1.034 RESID 67 (S): H 8.182 8.182 8.122 0.060 RESID 68 (V): N 119.266 119.266 122.487 -3.221 RESID 68 (V): HA 3.105 3.105 3.530 -0.425 RESID 68 (V): C 176.390 176.390 176.740 -0.350 RESID 68 (V): CA 67.074 67.074 65.228 1.845 RESID 68 (V): CB 31.503 31.503 30.560 0.943 RESID 68 (V): H 7.650 7.650 8.515 -0.865 RESID 69 (G): N 116.900 116.900 113.960 2.940 RESID 69 (G): C 173.934 173.934 173.722 0.212 RESID 69 (G): CA 44.407 44.407 44.817 -0.410 RESID 69 (G): H 8.855 8.855 8.640 0.215 RESID 70 (Q): N 123.210 123.210 120.666 2.544 RESID 70 (Q): HA 4.035 4.035 4.795 -0.760 RESID 70 (Q): C 173.663 173.663 174.363 -0.700 RESID 70 (Q): CA 55.788 55.788 54.675 1.113 RESID 70 (Q): CB 30.551 30.551 31.558 -1.007 RESID 70 (Q): H 8.607 8.607 8.030 0.577 RESID 71 (R): N 124.586 124.586 125.509 -0.923 RESID 71 (R): HA 5.660 5.660 4.856 0.804 RESID 71 (R): C 175.582 175.582 173.964 1.618 RESID 71 (R): CA 53.936 53.936 54.691 -0.755 RESID 71 (R): CB 33.739 33.739 32.681 1.058 RESID 71 (R): H 8.802 8.802 8.643 0.159 RESID 75 (T): N 121.856 121.856 121.337 0.519 RESID 75 (T): HA 5.052 5.052 4.728 0.324 RESID 75 (T): C 175.079 175.079 173.776 1.303 RESID 75 (T): CA 63.355 63.355 62.928 0.427 RESID 75 (T): CB 68.790 68.790 69.269 -0.479 RESID 75 (T): H 8.884 8.884 8.821 0.063 RESID 76 (I): N 129.859 129.859 128.037 1.822 RESID 76 (I): HA 4.680 4.680 4.750 -0.070 RESID 76 (I): C 173.943 173.943 175.642 -1.699 RESID 76 (I): CA 60.898 60.898 58.414 2.484 RESID 76 (I): CB 41.236 41.236 39.488 1.748 RESID 76 (I): H 9.864 9.864 8.792 1.072 RESID 77 (S): N 123.243 123.243 120.127 3.116 RESID 77 (S): HA 4.732 4.732 5.141 -0.409 RESID 77 (S): C 173.647 173.647 174.144 -0.497 RESID 77 (S): CA 57.726 57.726 55.436 2.290 RESID 77 (S): CB 62.763 62.763 63.498 -0.735 RESID 77 (S): H 8.612 8.612 8.328 0.284 RESID 78 (P): HA 4.488 4.488 4.358 0.130 RESID 78 (P): C 180.133 180.133 177.008 3.125 RESID 78 (P): CA 65.828 65.828 65.046 0.782 RESID 78 (P): CB 30.995 30.995 32.039 -1.044 RESID 79 (D): N 115.934 115.934 115.946 -0.012 RESID 79 (D): HA 4.390 4.390 4.568 -0.178 RESID 79 (D): C 176.810 176.810 177.402 -0.592 RESID 79 (D): CA 56.159 56.159 56.551 -0.392 RESID 79 (D): CB 39.361 39.361 41.009 -1.648 RESID 79 (D): H 8.799 8.799 8.702 0.097 RESID 80 (Y): N 120.969 120.969 118.876 2.093 RESID 80 (Y): HA 4.377 4.377 4.527 -0.150 RESID 80 (Y): C 173.332 173.332 175.870 -2.538 RESID 80 (Y): CA 57.597 57.597 59.469 -1.872 RESID 80 (Y): CB 38.903 38.903 39.727 -0.824 RESID 80 (Y): H 8.116 8.116 7.773 0.343 RESID 81 (A): N 125.669 125.669 123.064 2.605 RESID 81 (A): HA 4.421 4.421 4.028 0.393 RESID 81 (A): C 175.888 175.888 177.355 -1.467 RESID 81 (A): CA 51.701 51.701 54.549 -2.848 RESID 81 (A): CB 19.334 19.334 19.172 0.162 RESID 81 (A): H 7.801 7.801 8.368 -0.567 RESID 82 (Y): N 122.080 122.080 114.798 7.282 RESID 82 (Y): HA 4.566 4.566 4.580 -0.014 RESID 82 (Y): C 176.653 176.653 176.505 0.148 RESID 82 (Y): CA 58.865 58.865 58.318 0.547 RESID 82 (Y): CB 37.995 37.995 41.838 -3.843 RESID 82 (Y): H 9.321 9.321 7.617 1.704 RESID 83 (G): N 108.394 108.394 106.580 1.814 RESID 83 (G): C 175.214 175.214 172.782 2.432 RESID 83 (G): CA 46.827 46.827 45.276 1.552 RESID 83 (G): H 8.535 8.535 7.929 0.606 RESID 84 (A): HA 3.273 3.273 4.242 -0.969 RESID 84 (A): C 177.536 177.536 177.767 -0.231 RESID 84 (A): CA 53.514 53.514 53.750 -0.236 RESID 84 (A): CB 19.318 19.318 19.117 0.201 RESID 85 (T): N 109.341 109.341 113.335 -3.994 RESID 85 (T): HA 4.038 4.038 4.214 -0.176 RESID 85 (T): C 177.149 177.149 175.228 1.921 RESID 85 (T): CA 64.040 64.040 62.261 1.780 RESID 85 (T): CB 69.466 69.466 69.520 -0.054 RESID 85 (T): H 7.927 7.927 7.917 0.010 RESID 86 (G): N 106.961 106.961 108.790 -1.829 RESID 86 (G): C 171.567 171.567 173.065 -1.498 RESID 86 (G): CA 45.151 45.151 44.556 0.596 RESID 86 (G): H 7.341 7.341 7.646 -0.305 RESID 87 (H): N 121.870 121.870 120.320 1.550 RESID 87 (H): HA 4.967 4.967 4.659 0.308 RESID 87 (H): C 172.750 172.750 173.675 -0.925 RESID 87 (H): CA 53.029 53.029 52.652 0.377 RESID 87 (H): CB 32.349 32.349 30.636 1.713 RESID 87 (H): H 8.799 8.799 8.037 0.762 RESID 88 (P): HA 4.132 4.132 4.301 -0.169 RESID 88 (P): C 176.585 176.585 177.419 -0.834 RESID 88 (P): CA 65.123 65.123 63.669 1.454 RESID 88 (P): CB 31.851 31.851 31.719 0.132 RESID 89 (G): N 113.445 113.445 113.266 0.179 RESID 89 (G): C 174.030 174.030 174.721 -0.691 RESID 89 (G): CA 45.251 45.251 45.138 0.113 RESID 89 (G): H 8.571 8.571 8.701 -0.130 RESID 90 (I): N 118.128 118.128 121.104 -2.976 RESID 90 (I): HA 4.252 4.252 4.217 0.035 RESID 90 (I): C 174.403 174.403 175.910 -1.507 RESID 90 (I): CA 62.855 62.855 62.537 0.318 RESID 90 (I): CB 41.565 41.565 39.026 2.539 RESID 90 (I): H 8.103 8.103 7.621 0.482 RESID 91 (I): N 119.444 119.444 120.193 -0.749 RESID 91 (I): HA 4.506 4.506 4.314 0.192 RESID 91 (I): C 174.345 174.345 173.960 0.385 RESID 91 (I): CA 56.335 56.335 57.029 -0.695 RESID 91 (I): CB 40.719 40.719 36.435 4.284 RESID 91 (I): H 8.241 8.241 7.540 0.701 RESID 92 (P): HA 4.717 4.717 4.661 0.056 RESID 92 (P): CB 31.011 31.011 31.307 -0.296 RESID 93 (P): HA 3.617 3.617 4.301 -0.684 RESID 93 (P): C 175.714 175.714 176.972 -1.258 RESID 93 (P): CA 63.618 63.618 63.094 0.524 RESID 93 (P): CB 33.171 33.171 32.380 0.791 RESID 94 (H): N 115.851 115.851 116.673 -0.822 RESID 94 (H): HA 3.804 3.804 4.166 -0.362 RESID 94 (H): C 173.821 173.821 173.731 0.090 RESID 94 (H): CA 57.145 57.145 57.527 -0.382 RESID 94 (H): CB 27.977 27.977 27.709 0.268 RESID 94 (H): H 7.934 7.934 8.514 -0.580 RESID 95 (A): N 122.072 122.072 120.649 1.423 RESID 95 (A): HA 4.459 4.459 4.681 -0.222 RESID 95 (A): C 177.246 177.246 175.564 1.682 RESID 95 (A): CA 52.728 52.728 50.894 1.834 RESID 95 (A): CB 20.567 20.567 22.006 -1.439 RESID 95 (A): H 7.706 7.706 7.777 -0.071 RESID 96 (T): N 122.875 122.875 119.500 3.375 RESID 96 (T): HA 4.650 4.650 4.496 0.154 RESID 96 (T): C 173.818 173.818 173.801 0.017 RESID 96 (T): CA 63.778 63.778 63.373 0.405 RESID 96 (T): CB 69.588 69.588 69.806 -0.218 RESID 96 (T): H 8.448 8.448 8.250 0.198 RESID 97 (L): N 124.809 124.809 124.905 -0.096 RESID 97 (L): HA 5.110 5.110 4.742 0.368 RESID 97 (L): C 175.041 175.041 175.321 -0.280 RESID 97 (L): CA 52.832 52.832 53.905 -1.073 RESID 97 (L): CB 46.391 46.391 45.574 0.817 RESID 97 (L): H 8.725 8.725 9.012 -0.287 RESID 98 (V): N 121.081 121.081 118.679 2.402 RESID 98 (V): HA 5.215 5.215 4.504 0.711 RESID 98 (V): C 175.150 175.150 174.418 0.732 RESID 98 (V): CA 60.662 60.662 61.541 -0.879 RESID 98 (V): CB 34.355 34.355 34.015 0.340 RESID 98 (V): H 8.692 8.692 8.666 0.026 RESID 99 (F): N 123.638 123.638 125.724 -2.086 RESID 99 (F): HA 5.754 5.754 5.590 0.164 RESID 99 (F): C 174.328 174.328 174.018 0.310 RESID 99 (F): CA 55.196 55.196 56.400 -1.204 RESID 99 (F): CB 43.396 43.396 43.565 -0.168 RESID 99 (F): H 9.724 9.724 9.227 0.497 RESID 100 (D): N 124.358 124.358 124.768 -0.410 RESID 100 (D): HA 5.164 5.164 5.042 0.122 RESID 100 (D): C 176.946 176.946 175.275 1.671 RESID 100 (D): CA 52.778 52.778 53.129 -0.351 RESID 100 (D): CB 42.320 42.320 43.464 -1.144 RESID 100 (D): H 8.775 8.775 8.594 0.181 RESID 101 (V): N 126.428 126.428 121.508 4.920 RESID 101 (V): HA 5.057 5.057 5.494 -0.437 RESID 101 (V): C 172.620 172.620 174.142 -1.522 RESID 101 (V): CA 61.041 61.041 58.548 2.493 RESID 101 (V): CB 35.481 35.481 34.317 1.164 RESID 101 (V): H 9.513 9.513 7.752 1.761 RESID 102 (E): N 128.393 128.393 120.500 7.893 RESID 102 (E): HA 5.392 5.392 4.928 0.464 RESID 102 (E): C 175.174 175.174 175.115 0.059 RESID 102 (E): CA 53.979 53.979 53.911 0.068 RESID 102 (E): CB 33.852 33.852 32.312 1.540 RESID 102 (E): H 9.285 9.285 8.115 1.170 RESID 103 (L): N 128.290 128.290 126.526 1.764 RESID 103 (L): HA 4.671 4.671 4.257 0.414 RESID 103 (L): C 174.266 174.266 175.954 -1.688 RESID 103 (L): CA 54.356 54.356 55.280 -0.924 RESID 103 (L): CB 41.465 41.465 41.938 -0.473 RESID 103 (L): H 8.613 8.613 8.751 -0.138 N HA C CA CB H RESID -1 (S): -0.041 -0.327 0.105 0.221 -1.086 0.105 RESID 0 (M): -0.967 -0.265 -0.329 -0.178 -0.922 -0.266 RESID 1 (G): 0.102 ----- 0.191 0.781 ----- 0.134 RESID 2 (V): -1.698 -0.398 -0.720 -0.316 0.309 0.200 RESID 3 (Q): -1.789 0.055 0.199 -0.258 0.624 0.370 RESID 4 (V): 0.227 0.192 0.055 0.304 0.494 0.178 RESID 5 (E): 0.578 0.165 0.226 -0.187 1.668 0.314 RESID 6 (T): 4.128 -0.327 -0.504 2.865 -0.220 0.469 RESID 7 (I): 2.080 -0.221 -0.632 1.312 0.289 0.334 RESID 8 (S): -0.629 0.036 -0.314 0.674 -0.430 0.307 RESID 9 (P): ----- -0.271 0.954 1.188 0.118 ----- RESID 10 (G): -4.248 ----- 0.149 -0.904 ----- 0.340 RESID 11 (D): -2.678 -0.277 0.936 -0.208 -2.663 0.120 RESID 12 (G): 0.813 ----- -1.160 0.245 ----- 0.612 RESID 13 (R): 1.116 0.064 -0.036 1.093 2.888 0.506 RESID 14 (T): 6.578 -0.389 -0.534 1.000 -2.875 2.587 RESID 15 (F): -1.664 0.123 -0.425 -0.406 0.660 -0.646 RESID 19 (G): -0.068 ----- 0.797 -0.444 ----- 0.184 RESID 20 (Q): -1.024 -0.222 0.583 2.787 0.998 0.119 RESID 21 (T): 3.238 -0.414 -0.540 0.797 -0.716 0.267 RESID 22 (C): 0.707 -0.420 -1.035 0.262 -0.622 0.286 RESID 23 (V): -4.571 0.313 1.025 -0.973 0.095 -0.857 RESID 24 (V): -3.465 0.825 1.256 -1.293 0.185 0.752 RESID 25 (H): -4.438 0.622 1.751 -0.835 3.595 0.357 RESID 26 (Y): -4.823 0.795 -0.814 0.762 3.400 0.808 RESID 27 (T): 2.280 0.071 -0.845 1.111 2.312 -0.013 RESID 28 (G): 1.524 ----- -0.342 2.009 ----- 0.260 RESID 29 (M): 1.452 0.705 0.010 0.061 1.067 0.435 RESID 30 (L): -4.213 0.532 0.551 -1.808 -0.977 -0.353 RESID 31 (E): -0.321 -0.189 -0.849 0.551 0.188 0.099 RESID 32 (D): 0.209 -0.277 0.952 -0.864 -1.502 -0.479 RESID 37 (D): -3.311 0.151 0.948 -0.675 0.861 -0.953 RESID 38 (S): -0.807 -0.167 -0.179 0.307 -0.485 -0.183 RESID 39 (S): 2.441 -0.310 0.612 1.488 -1.699 -0.303 RESID 40 (R): 3.994 -0.676 1.421 0.710 -0.562 -0.085 RESID 41 (D): -2.487 -0.157 -0.427 -0.092 -0.787 -0.930 RESID 42 (R): -1.934 -0.025 -0.170 0.389 0.845 -0.990 RESID 49 (M): 2.735 -0.340 1.427 -0.091 -1.627 0.616 RESID 50 (L): 8.024 -0.499 -0.157 3.029 0.264 0.849 RESID 54 (E): -1.829 -0.039 0.208 -0.331 0.694 0.564 RESID 55 (V): -4.256 0.051 0.637 -2.011 1.365 -0.399 RESID 56 (I): -2.278 -0.257 1.224 1.583 0.003 -0.071 RESID 57 (R): 0.728 0.050 0.878 0.174 0.447 0.169 RESID 58 (G): 2.121 ----- -0.249 0.941 ----- 1.714 RESID 59 (W): -1.496 -0.299 -1.073 1.025 -0.299 0.040 RESID 60 (E): -0.691 -0.322 -0.958 1.108 -0.077 -0.691 RESID 61 (E): -3.467 -0.222 1.049 0.447 0.150 0.229 RESID 62 (G): -1.037 ----- -1.587 1.189 ----- 0.249 RESID 63 (V): -1.635 0.112 0.060 0.215 -0.806 0.118 RESID 64 (A): -3.233 -0.298 -0.345 0.711 0.131 -0.970 RESID 65 (Q): -4.148 -0.035 -0.200 -0.508 0.568 -0.686 RESID 66 (M): 3.989 -0.019 -2.251 0.986 0.299 0.455 RESID 67 (S): -6.546 0.295 1.855 -1.634 1.034 0.060 RESID 68 (V): -3.221 -0.425 -0.350 1.845 0.943 -0.865 RESID 69 (G): 2.940 ----- 0.212 -0.410 ----- 0.215 RESID 70 (Q): 2.544 -0.760 -0.700 1.113 -1.007 0.577 RESID 71 (R): -0.923 0.804 1.618 -0.755 1.058 0.159 RESID 75 (T): 0.519 0.324 1.303 0.427 -0.479 0.063 RESID 76 (I): 1.822 -0.070 -1.699 2.484 1.748 1.072 RESID 77 (S): 3.116 -0.409 -0.497 2.290 -0.735 0.284 RESID 78 (P): ----- 0.130 3.125 0.782 -1.044 ----- RESID 79 (D): -0.012 -0.178 -0.592 -0.392 -1.648 0.097 RESID 80 (Y): 2.093 -0.150 -2.538 -1.872 -0.824 0.343 RESID 81 (A): 2.605 0.393 -1.467 -2.848 0.162 -0.567 RESID 82 (Y): 7.282 -0.014 0.148 0.547 -3.843 1.704 RESID 83 (G): 1.814 ----- 2.432 1.552 ----- 0.606 RESID 84 (A): ----- -0.969 -0.231 -0.236 0.201 ----- RESID 85 (T): -3.994 -0.176 1.921 1.780 -0.054 0.010 RESID 86 (G): -1.829 ----- -1.498 0.596 ----- -0.305 RESID 87 (H): 1.550 0.308 -0.925 0.377 1.713 0.762 RESID 88 (P): ----- -0.169 -0.834 1.454 0.132 ----- RESID 89 (G): 0.179 ----- -0.691 0.113 ----- -0.130 RESID 90 (I): -2.976 0.035 -1.507 0.318 2.539 0.482 RESID 91 (I): -0.749 0.192 0.385 -0.695 4.284 0.701 RESID 92 (P): ----- 0.056 ----- ----- -0.296 ----- RESID 93 (P): ----- -0.684 -1.258 0.524 0.791 ----- RESID 94 (H): -0.822 -0.362 0.090 -0.382 0.268 -0.580 RESID 95 (A): 1.423 -0.222 1.682 1.834 -1.439 -0.071 RESID 96 (T): 3.375 0.154 0.017 0.405 -0.218 0.198 RESID 97 (L): -0.096 0.368 -0.280 -1.073 0.817 -0.287 RESID 98 (V): 2.402 0.711 0.732 -0.879 0.340 0.026 RESID 99 (F): -2.086 0.164 0.310 -1.204 -0.168 0.497 RESID 100 (D): -0.410 0.122 1.671 -0.351 -1.144 0.181 RESID 101 (V): 4.920 -0.437 -1.522 2.493 1.164 1.761 RESID 102 (E): 7.893 0.464 0.059 0.068 1.540 1.170 RESID 103 (L): 1.764 0.414 -1.688 -0.924 -0.473 -0.138 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 80 Average Difference: -0.055 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 98 Average Difference: 0.054 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 86 Average Difference: -0.012 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 86 Average Difference: -0.327 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 76 Average Difference: -0.145 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 80 Average Difference: -0.179 +/- 0.631 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.696 -0.211 RESID -2 (P): C 176.570 176.570 177.249 -0.679 RESID -2 (P): CA 63.243 63.243 63.853 -0.610 RESID -2 (P): CB 32.290 32.290 32.046 0.244 RESID -1 (S): N 116.659 116.659 111.714 4.945 RESID -1 (S): HA 4.422 4.422 4.580 -0.158 RESID -1 (S): C 174.384 174.384 174.133 0.251 RESID -1 (S): CA 58.230 58.230 59.045 -0.815 RESID -1 (S): CB 63.838 63.838 63.852 -0.014 RESID -1 (S): H 8.542 8.542 7.934 0.608 RESID 0 (M): N 122.115 122.115 121.648 0.467 RESID 0 (M): HA 4.441 4.441 4.672 -0.231 RESID 0 (M): C 176.182 176.182 175.840 0.342 RESID 0 (M): CA 55.346 55.346 54.088 1.258 RESID 0 (M): CB 33.248 33.248 33.818 -0.570 RESID 0 (M): H 8.356 8.356 7.872 0.484 RESID 1 (G): N 110.724 110.724 109.725 0.999 RESID 1 (G): C 172.468 172.468 172.886 -0.418 RESID 1 (G): CA 45.585 45.585 44.735 0.850 RESID 1 (G): H 8.157 8.157 8.079 0.078 RESID 2 (V): N 117.765 117.765 119.482 -1.717 RESID 2 (V): HA 4.889 4.889 5.248 -0.359 RESID 2 (V): C 173.396 173.396 174.170 -0.774 RESID 2 (V): CA 59.731 59.731 59.488 0.243 RESID 2 (V): CB 34.600 34.600 33.818 0.782 RESID 2 (V): H 7.471 7.471 7.113 0.358 RESID 3 (Q): N 126.962 126.962 128.072 -1.110 RESID 3 (Q): HA 4.686 4.686 4.689 -0.003 RESID 3 (Q): C 174.658 174.658 174.113 0.545 RESID 3 (Q): CA 54.379 54.379 53.494 0.885 RESID 3 (Q): CB 31.669 31.669 31.626 0.043 RESID 3 (Q): H 8.514 8.514 8.388 0.126 RESID 4 (V): N 125.396 125.396 123.690 1.706 RESID 4 (V): HA 4.520 4.520 4.311 0.209 RESID 4 (V): C 175.411 175.411 175.153 0.258 RESID 4 (V): CA 61.993 61.993 61.656 0.337 RESID 4 (V): CB 33.355 33.355 34.022 -0.667 RESID 4 (V): H 8.823 8.823 8.445 0.378 RESID 5 (E): N 128.706 128.706 128.246 0.460 RESID 5 (E): HA 4.782 4.782 4.648 0.134 RESID 5 (E): C 175.830 175.830 175.665 0.165 RESID 5 (E): CA 54.451 54.451 54.051 0.400 RESID 5 (E): CB 32.818 32.818 31.023 1.795 RESID 5 (E): H 9.024 9.024 8.659 0.365 RESID 6 (T): N 124.408 124.408 120.185 4.223 RESID 6 (T): HA 3.898 3.898 4.256 -0.358 RESID 6 (T): C 173.675 173.675 174.320 -0.645 RESID 6 (T): CA 66.715 66.715 63.737 2.978 RESID 6 (T): CB 68.934 68.934 69.064 -0.130 RESID 6 (T): H 9.173 9.173 8.724 0.449 RESID 7 (I): N 129.476 129.476 127.365 2.111 RESID 7 (I): HA 4.071 4.071 4.321 -0.250 RESID 7 (I): C 175.768 175.768 176.454 -0.686 RESID 7 (I): CA 63.285 63.285 62.116 1.169 RESID 7 (I): CB 39.659 39.659 39.455 0.204 RESID 7 (I): H 9.329 9.329 9.047 0.282 RESID 8 (S): N 114.774 114.774 115.634 -0.860 RESID 8 (S): HA 4.987 4.987 4.949 0.038 RESID 8 (S): C 171.895 171.895 172.318 -0.423 RESID 8 (S): CA 55.577 55.577 54.772 0.805 RESID 8 (S): CB 64.384 64.384 64.531 -0.147 RESID 8 (S): H 8.300 8.300 8.034 0.266 RESID 9 (P): HA 4.331 4.331 4.621 -0.290 RESID 9 (P): C 177.628 177.628 176.570 1.058 RESID 9 (P): CA 63.646 63.646 62.595 1.051 RESID 9 (P): CB 32.910 32.910 32.397 0.513 RESID 10 (G): N 107.910 107.910 112.368 -4.458 RESID 10 (G): C 174.203 174.203 174.107 0.096 RESID 10 (G): CA 44.176 44.176 45.049 -0.873 RESID 10 (G): H 8.464 8.464 8.123 0.341 RESID 11 (D): N 118.911 118.911 121.389 -2.478 RESID 11 (D): HA 4.289 4.289 4.549 -0.260 RESID 11 (D): C 178.317 178.317 177.346 0.971 RESID 11 (D): CA 54.629 54.629 55.279 -0.650 RESID 11 (D): CB 39.382 39.382 42.106 -2.724 RESID 11 (D): H 8.049 8.049 8.058 -0.009 RESID 12 (G): N 108.262 108.262 107.404 0.858 RESID 12 (G): C 173.279 173.279 174.393 -1.114 RESID 12 (G): CA 46.049 46.049 45.878 0.171 RESID 12 (G): H 8.719 8.719 8.116 0.603 RESID 13 (R): N 117.671 117.671 116.363 1.308 RESID 13 (R): HA 4.709 4.709 4.677 0.032 RESID 13 (R): C 175.038 175.038 174.847 0.191 RESID 13 (R): CA 56.794 56.794 55.669 1.125 RESID 13 (R): CB 34.416 34.416 31.690 2.726 RESID 13 (R): H 8.539 8.539 8.015 0.524 RESID 14 (T): N 125.323 125.323 118.262 7.061 RESID 14 (T): HA 4.205 4.205 4.628 -0.422 RESID 14 (T): C 172.353 172.353 172.752 -0.399 RESID 14 (T): CA 62.060 62.060 61.728 0.332 RESID 14 (T): CB 66.395 66.395 68.820 -2.425 RESID 14 (T): H 10.197 10.197 7.637 2.560 RESID 15 (F): N 124.865 124.865 126.209 -1.344 RESID 15 (F): HA 5.232 5.232 5.035 0.197 RESID 15 (F): C 174.388 174.388 174.789 -0.401 RESID 15 (F): CA 54.495 54.495 55.264 -0.769 RESID 15 (F): CB 39.883 39.883 39.786 0.097 RESID 15 (F): H 8.086 8.086 8.605 -0.519 RESID 19 (G): N 112.901 112.901 114.306 -1.405 RESID 19 (G): C 174.204 174.204 173.407 0.797 RESID 19 (G): CA 44.943 44.943 45.165 -0.222 RESID 19 (G): H 8.682 8.682 8.770 -0.088 RESID 20 (Q): N 118.698 118.698 119.338 -0.640 RESID 20 (Q): HA 4.497 4.497 4.741 -0.244 RESID 20 (Q): C 174.974 174.974 174.555 0.419 RESID 20 (Q): CA 56.335 56.335 53.772 2.563 RESID 20 (Q): CB 30.891 30.891 29.824 1.067 RESID 20 (Q): H 8.103 8.103 8.016 0.087 RESID 21 (T): N 119.715 119.715 116.075 3.640 RESID 21 (T): HA 4.457 4.457 4.719 -0.262 RESID 21 (T): C 173.797 173.797 174.519 -0.722 RESID 21 (T): CA 63.067 63.067 62.352 0.715 RESID 21 (T): CB 68.825 68.825 69.512 -0.687 RESID 21 (T): H 8.729 8.729 8.492 0.237 RESID 22 (C): N 126.008 126.008 125.336 0.672 RESID 22 (C): HA 4.269 4.269 4.645 -0.376 RESID 22 (C): C 172.458 172.458 173.539 -1.081 RESID 22 (C): CA 58.011 58.011 57.727 0.284 RESID 22 (C): CB 28.794 28.794 29.438 -0.644 RESID 22 (C): H 8.826 8.826 8.492 0.334 RESID 23 (V): N 123.456 123.456 127.800 -4.344 RESID 23 (V): HA 4.595 4.595 4.314 0.281 RESID 23 (V): C 175.899 175.899 175.045 0.854 RESID 23 (V): CA 61.411 61.411 62.210 -0.799 RESID 23 (V): CB 31.277 31.277 30.951 0.326 RESID 23 (V): H 8.063 8.063 8.907 -0.844 RESID 24 (V): N 118.126 118.126 120.918 -2.792 RESID 24 (V): HA 5.852 5.852 4.941 0.911 RESID 24 (V): C 175.589 175.589 174.445 1.144 RESID 24 (V): CA 57.962 57.962 59.833 -1.871 RESID 24 (V): CB 35.885 35.885 36.324 -0.439 RESID 24 (V): H 9.620 9.620 8.807 0.813 RESID 25 (H): N 118.824 118.824 122.498 -3.674 RESID 25 (H): HA 5.865 5.865 5.100 0.765 RESID 25 (H): C 176.663 176.663 174.779 1.884 RESID 25 (H): CA 54.463 54.463 55.706 -1.242 RESID 25 (H): CB 35.454 35.454 31.410 4.043 RESID 25 (H): H 8.579 8.579 8.363 0.216 RESID 26 (Y): N 118.524 118.524 123.292 -4.768 RESID 26 (Y): HA 6.441 6.441 5.641 0.800 RESID 26 (Y): C 173.864 173.864 174.846 -0.982 RESID 26 (Y): CA 55.934 55.934 55.148 0.786 RESID 26 (Y): CB 44.380 44.380 41.268 3.112 RESID 26 (Y): H 9.937 9.937 9.133 0.804 RESID 27 (T): N 117.098 117.098 115.816 1.282 RESID 27 (T): HA 4.482 4.482 4.663 -0.181 RESID 27 (T): C 172.648 172.648 173.541 -0.893 RESID 27 (T): CA 63.163 63.163 61.913 1.250 RESID 27 (T): CB 72.324 72.324 70.737 1.586 RESID 27 (T): H 8.716 8.716 8.652 0.064 RESID 28 (G): N 115.590 115.590 113.499 2.091 RESID 28 (G): C 171.083 171.083 171.313 -0.230 RESID 28 (G): CA 45.419 45.419 43.334 2.085 RESID 28 (G): H 9.316 9.316 9.266 0.050 RESID 29 (M): N 125.723 125.723 124.470 1.253 RESID 29 (M): HA 5.251 5.251 4.611 0.640 RESID 29 (M): C 175.508 175.508 175.594 -0.086 RESID 29 (M): CA 54.221 54.221 54.159 0.062 RESID 29 (M): CB 37.913 37.913 36.640 1.273 RESID 29 (M): H 9.192 9.192 8.803 0.389 RESID 30 (L): N 119.150 119.150 123.766 -4.616 RESID 30 (L): HA 4.772 4.772 4.235 0.537 RESID 30 (L): C 179.278 179.278 178.719 0.559 RESID 30 (L): CA 54.169 54.169 55.966 -1.797 RESID 30 (L): CB 41.634 41.634 42.612 -0.978 RESID 30 (L): H 8.433 8.433 8.836 -0.403 RESID 31 (E): N 120.636 120.636 120.954 -0.318 RESID 31 (E): HA 3.816 3.816 4.007 -0.191 RESID 31 (E): C 176.568 176.568 177.428 -0.860 RESID 31 (E): CA 59.788 59.788 59.282 0.505 RESID 31 (E): CB 29.883 29.883 29.739 0.144 RESID 31 (E): H 9.110 9.110 9.100 0.010 RESID 32 (D): N 115.429 115.429 115.473 -0.044 RESID 32 (D): HA 4.420 4.420 4.720 -0.300 RESID 32 (D): C 177.209 177.209 175.891 1.318 RESID 32 (D): CA 53.556 53.556 54.276 -0.721 RESID 32 (D): CB 40.030 40.030 41.341 -1.311 RESID 32 (D): H 7.826 7.826 8.210 -0.384 RESID 37 (D): N 118.871 118.871 122.821 -3.950 RESID 37 (D): HA 4.827 4.827 5.051 -0.224 RESID 37 (D): C 174.807 174.807 174.497 0.310 RESID 37 (D): CA 54.739 54.739 54.916 -0.177 RESID 37 (D): CB 44.386 44.386 44.075 0.311 RESID 37 (D): H 6.765 6.765 7.765 -1.000 RESID 38 (S): N 118.532 118.532 118.666 -0.134 RESID 38 (S): HA 4.581 4.581 4.884 -0.303 RESID 38 (S): C 174.967 174.967 175.200 -0.233 RESID 38 (S): CA 57.033 57.033 56.734 0.298 RESID 38 (S): CB 64.862 64.862 65.726 -0.864 RESID 38 (S): H 8.196 8.196 8.454 -0.258 RESID 39 (S): N 124.920 124.920 120.638 4.282 RESID 39 (S): HA 4.131 4.131 4.413 -0.282 RESID 39 (S): C 177.101 177.101 176.461 0.640 RESID 39 (S): CA 61.690 61.690 60.256 1.434 RESID 39 (S): CB 61.632 61.632 63.341 -1.709 RESID 39 (S): H 7.872 7.872 8.034 -0.162 RESID 40 (R): N 124.309 124.309 121.207 3.102 RESID 40 (R): HA 3.607 3.607 4.318 -0.711 RESID 40 (R): C 179.844 179.844 178.211 1.633 RESID 40 (R): CA 58.859 58.859 58.720 0.139 RESID 40 (R): CB 28.763 28.763 29.405 -0.642 RESID 40 (R): H 7.617 7.617 7.754 -0.137 RESID 41 (D): N 118.394 118.394 120.461 -2.067 RESID 41 (D): HA 4.314 4.314 4.463 -0.149 RESID 41 (D): C 176.750 176.750 177.146 -0.396 RESID 41 (D): CA 56.536 56.536 56.964 -0.428 RESID 41 (D): CB 40.095 40.095 40.365 -0.270 RESID 41 (D): H 7.079 7.079 8.546 -1.467 RESID 42 (R): N 115.037 115.037 117.113 -2.076 RESID 42 (R): HA 4.431 4.431 4.401 0.030 RESID 42 (R): C 175.430 175.430 175.726 -0.296 RESID 42 (R): CA 56.099 56.099 55.797 0.302 RESID 42 (R): CB 31.577 31.577 30.450 1.127 RESID 42 (R): H 6.859 6.859 7.764 -0.905 RESID 49 (M): N 123.105 123.105 119.940 3.165 RESID 49 (M): HA 4.681 4.681 5.109 -0.428 RESID 49 (M): C 176.492 176.492 175.340 1.152 RESID 49 (M): CA 54.487 54.487 54.303 0.183 RESID 49 (M): CB 33.755 33.755 34.738 -0.983 RESID 49 (M): H 9.261 9.261 8.634 0.627 RESID 50 (L): N 131.689 131.689 123.828 7.861 RESID 50 (L): HA 4.210 4.210 4.700 -0.490 RESID 50 (L): C 177.825 177.825 178.102 -0.277 RESID 50 (L): CA 57.249 57.249 54.271 2.978 RESID 50 (L): CB 41.752 41.752 41.805 -0.053 RESID 50 (L): H 8.633 8.633 7.918 0.715 RESID 54 (E): N 117.417 117.417 119.227 -1.810 RESID 54 (E): HA 4.220 4.220 4.252 -0.032 RESID 54 (E): C 176.221 176.221 176.059 0.162 RESID 54 (E): CA 57.447 57.447 57.829 -0.382 RESID 54 (E): CB 31.200 31.200 30.509 0.691 RESID 54 (E): H 9.389 9.389 8.835 0.554 RESID 55 (V): N 108.426 108.426 112.740 -4.314 RESID 55 (V): HA 4.314 4.314 4.260 0.054 RESID 55 (V): C 175.226 175.226 174.653 0.573 RESID 55 (V): CA 57.461 57.461 59.469 -2.008 RESID 55 (V): CB 35.557 35.557 34.148 1.409 RESID 55 (V): H 6.820 6.820 7.232 -0.412 RESID 56 (I): N 111.618 111.618 113.872 -2.254 RESID 56 (I): HA 3.853 3.853 4.098 -0.245 RESID 56 (I): C 177.344 177.344 176.126 1.218 RESID 56 (I): CA 61.975 61.975 60.422 1.553 RESID 56 (I): CB 38.342 38.342 38.312 0.030 RESID 56 (I): H 7.404 7.404 7.464 -0.060 RESID 57 (R): N 124.436 124.436 123.665 0.771 RESID 57 (R): HA 4.063 4.063 4.028 0.035 RESID 57 (R): C 179.428 179.428 178.565 0.863 RESID 57 (R): CA 59.838 59.838 59.687 0.151 RESID 57 (R): CB 30.630 30.630 30.218 0.412 RESID 57 (R): H 8.631 8.631 8.460 0.171 RESID 58 (G): N 107.151 107.151 105.054 2.097 RESID 58 (G): C 175.210 175.210 175.460 -0.250 RESID 58 (G): CA 47.621 47.621 46.670 0.951 RESID 58 (G): H 9.688 9.688 7.988 1.700 RESID 59 (W): N 119.956 119.956 121.412 -1.456 RESID 59 (W): HA 4.227 4.227 4.529 -0.302 RESID 59 (W): C 177.529 177.529 178.626 -1.097 RESID 59 (W): CA 59.681 59.681 58.551 1.130 RESID 59 (W): CB 29.092 29.092 29.377 -0.285 RESID 59 (W): H 7.534 7.534 7.490 0.044 RESID 60 (E): N 118.374 118.374 119.073 -0.699 RESID 60 (E): HA 3.890 3.890 4.217 -0.327 RESID 60 (E): C 178.377 178.377 179.287 -0.910 RESID 60 (E): CA 61.081 61.081 59.962 1.119 RESID 60 (E): CB 29.417 29.417 29.486 -0.069 RESID 60 (E): H 7.275 7.275 7.970 -0.695 RESID 61 (E): N 113.896 113.896 117.283 -3.387 RESID 61 (E): HA 4.149 4.149 4.370 -0.221 RESID 61 (E): C 179.320 179.320 178.236 1.084 RESID 61 (E): CA 58.633 58.633 58.136 0.497 RESID 61 (E): CB 29.872 29.872 29.750 0.122 RESID 61 (E): H 8.390 8.390 8.184 0.206 RESID 62 (G): N 106.899 106.899 108.207 -1.308 RESID 62 (G): C 174.585 174.585 176.512 -1.927 RESID 62 (G): CA 47.194 47.194 46.200 0.994 RESID 62 (G): H 7.932 7.932 7.797 0.135 RESID 63 (V): N 120.730 120.730 122.702 -1.972 RESID 63 (V): HA 3.927 3.927 3.868 0.059 RESID 63 (V): C 177.334 177.334 177.463 -0.129 RESID 63 (V): CA 65.419 65.419 64.173 1.246 RESID 63 (V): CB 31.126 31.126 31.607 -0.481 RESID 63 (V): H 8.688 8.688 8.564 0.124 RESID 64 (A): N 117.132 117.132 120.568 -3.436 RESID 64 (A): HA 4.014 4.014 4.314 -0.300 RESID 64 (A): C 177.759 177.759 178.165 -0.406 RESID 64 (A): CA 54.526 54.526 53.934 0.592 RESID 64 (A): CB 18.715 18.715 18.475 0.240 RESID 64 (A): H 7.160 7.160 8.087 -0.927 RESID 65 (Q): N 112.231 112.231 116.254 -4.023 RESID 65 (Q): HA 4.359 4.359 4.371 -0.012 RESID 65 (Q): C 175.568 175.568 175.861 -0.293 RESID 65 (Q): CA 55.459 55.459 56.030 -0.571 RESID 65 (Q): CB 30.028 30.028 29.532 0.496 RESID 65 (Q): H 7.143 7.143 7.864 -0.721 RESID 66 (M): N 122.412 122.412 118.417 3.995 RESID 66 (M): HA 4.788 4.788 4.807 -0.019 RESID 66 (M): C 172.467 172.467 174.976 -2.509 RESID 66 (M): CA 55.118 55.118 54.221 0.897 RESID 66 (M): CB 35.667 35.667 34.964 0.703 RESID 66 (M): H 7.965 7.965 7.517 0.448 RESID 67 (S): N 107.611 107.611 114.183 -6.572 RESID 67 (S): HA 4.833 4.833 4.456 0.377 RESID 67 (S): C 176.275 176.275 174.350 1.925 RESID 67 (S): CA 54.465 54.465 56.032 -1.567 RESID 67 (S): CB 65.982 65.982 64.887 1.095 RESID 67 (S): H 8.182 8.182 8.144 0.038 RESID 68 (V): N 119.266 119.266 120.968 -1.702 RESID 68 (V): HA 3.105 3.105 3.588 -0.483 RESID 68 (V): C 176.390 176.390 176.778 -0.388 RESID 68 (V): CA 67.074 67.074 64.982 2.092 RESID 68 (V): CB 31.503 31.503 30.814 0.688 RESID 68 (V): H 7.650 7.650 8.185 -0.535 RESID 69 (G): N 116.900 116.900 114.168 2.732 RESID 69 (G): C 173.934 173.934 173.762 0.172 RESID 69 (G): CA 44.407 44.407 44.970 -0.563 RESID 69 (G): H 8.855 8.855 8.683 0.172 RESID 70 (Q): N 123.210 123.210 120.647 2.563 RESID 70 (Q): HA 4.035 4.035 4.765 -0.730 RESID 70 (Q): C 173.663 173.663 174.420 -0.757 RESID 70 (Q): CA 55.788 55.788 54.769 1.019 RESID 70 (Q): CB 30.551 30.551 31.433 -0.882 RESID 70 (Q): H 8.607 8.607 7.921 0.686 RESID 71 (R): N 124.586 124.586 126.070 -1.484 RESID 71 (R): HA 5.660 5.660 4.850 0.810 RESID 71 (R): C 175.582 175.582 173.987 1.595 RESID 71 (R): CA 53.936 53.936 54.710 -0.774 RESID 71 (R): CB 33.739 33.739 32.505 1.234 RESID 71 (R): H 8.802 8.802 8.688 0.114 RESID 75 (T): N 121.856 121.856 121.563 0.293 RESID 75 (T): HA 5.052 5.052 4.719 0.333 RESID 75 (T): C 175.079 175.079 173.350 1.729 RESID 75 (T): CA 63.355 63.355 62.866 0.489 RESID 75 (T): CB 68.790 68.790 69.422 -0.632 RESID 75 (T): H 8.884 8.884 8.987 -0.103 RESID 76 (I): N 129.859 129.859 128.192 1.667 RESID 76 (I): HA 4.680 4.680 4.627 0.053 RESID 76 (I): C 173.943 173.943 175.388 -1.445 RESID 76 (I): CA 60.898 60.898 58.375 2.523 RESID 76 (I): CB 41.236 41.236 39.763 1.473 RESID 76 (I): H 9.864 9.864 8.679 1.185 RESID 77 (S): N 123.243 123.243 120.484 2.759 RESID 77 (S): HA 4.732 4.732 5.073 -0.341 RESID 77 (S): C 173.647 173.647 174.113 -0.466 RESID 77 (S): CA 57.726 57.726 55.582 2.144 RESID 77 (S): CB 62.763 62.763 63.711 -0.948 RESID 77 (S): H 8.612 8.612 8.646 -0.033 RESID 78 (P): HA 4.488 4.488 4.348 0.140 RESID 78 (P): C 180.133 180.133 177.086 3.047 RESID 78 (P): CA 65.828 65.828 65.032 0.796 RESID 78 (P): CB 30.995 30.995 32.099 -1.104 RESID 79 (D): N 115.934 115.934 115.934 0.000 RESID 79 (D): HA 4.390 4.390 4.558 -0.168 RESID 79 (D): C 176.810 176.810 177.413 -0.603 RESID 79 (D): CA 56.159 56.159 56.558 -0.399 RESID 79 (D): CB 39.361 39.361 40.997 -1.636 RESID 79 (D): H 8.799 8.799 8.703 0.096 RESID 80 (Y): N 120.969 120.969 118.892 2.077 RESID 80 (Y): HA 4.377 4.377 4.521 -0.144 RESID 80 (Y): C 173.332 173.332 175.961 -2.629 RESID 80 (Y): CA 57.597 57.597 59.605 -2.008 RESID 80 (Y): CB 38.903 38.903 39.766 -0.863 RESID 80 (Y): H 8.116 8.116 7.755 0.361 RESID 81 (A): N 125.669 125.669 123.050 2.619 RESID 81 (A): HA 4.421 4.421 4.015 0.406 RESID 81 (A): C 175.888 175.888 177.388 -1.500 RESID 81 (A): CA 51.701 51.701 54.617 -2.916 RESID 81 (A): CB 19.334 19.334 19.162 0.172 RESID 81 (A): H 7.801 7.801 8.401 -0.600 RESID 82 (Y): N 122.080 122.080 114.748 7.332 RESID 82 (Y): HA 4.566 4.566 4.591 -0.025 RESID 82 (Y): C 176.653 176.653 176.483 0.170 RESID 82 (Y): CA 58.865 58.865 58.496 0.369 RESID 82 (Y): CB 37.995 37.995 41.750 -3.755 RESID 82 (Y): H 9.321 9.321 7.612 1.709 RESID 83 (G): N 108.394 108.394 106.597 1.797 RESID 83 (G): C 175.214 175.214 172.789 2.425 RESID 83 (G): CA 46.827 46.827 45.346 1.481 RESID 83 (G): H 8.535 8.535 7.933 0.602 RESID 84 (A): HA 3.273 3.273 4.242 -0.969 RESID 84 (A): C 177.536 177.536 177.742 -0.206 RESID 84 (A): CA 53.514 53.514 53.743 -0.229 RESID 84 (A): CB 19.318 19.318 19.126 0.192 RESID 85 (T): N 109.341 109.341 113.288 -3.947 RESID 85 (T): HA 4.038 4.038 4.217 -0.179 RESID 85 (T): C 177.149 177.149 175.190 1.959 RESID 85 (T): CA 64.040 64.040 62.266 1.774 RESID 85 (T): CB 69.466 69.466 69.555 -0.089 RESID 85 (T): H 7.927 7.927 7.910 0.017 RESID 86 (G): N 106.961 106.961 108.757 -1.796 RESID 86 (G): C 171.567 171.567 173.026 -1.459 RESID 86 (G): CA 45.151 45.151 44.539 0.612 RESID 86 (G): H 7.341 7.341 7.639 -0.298 RESID 87 (H): N 121.870 121.870 120.356 1.514 RESID 87 (H): HA 4.967 4.967 4.653 0.314 RESID 87 (H): C 172.750 172.750 173.661 -0.911 RESID 87 (H): CA 53.029 53.029 52.637 0.392 RESID 87 (H): CB 32.349 32.349 30.624 1.725 RESID 87 (H): H 8.799 8.799 8.008 0.791 RESID 88 (P): HA 4.132 4.132 4.301 -0.169 RESID 88 (P): C 176.585 176.585 177.428 -0.843 RESID 88 (P): CA 65.123 65.123 63.687 1.436 RESID 88 (P): CB 31.851 31.851 31.749 0.102 RESID 89 (G): N 113.445 113.445 113.211 0.234 RESID 89 (G): C 174.030 174.030 174.708 -0.678 RESID 89 (G): CA 45.251 45.251 45.132 0.119 RESID 89 (G): H 8.571 8.571 8.693 -0.122 RESID 90 (I): N 118.128 118.128 121.106 -2.978 RESID 90 (I): HA 4.252 4.252 4.218 0.034 RESID 90 (I): C 174.403 174.403 175.913 -1.510 RESID 90 (I): CA 62.855 62.855 62.519 0.336 RESID 90 (I): CB 41.565 41.565 39.034 2.531 RESID 90 (I): H 8.103 8.103 7.625 0.478 RESID 91 (I): N 119.444 119.444 120.391 -0.947 RESID 91 (I): HA 4.506 4.506 4.323 0.183 RESID 91 (I): C 174.345 174.345 173.798 0.547 RESID 91 (I): CA 56.335 56.335 56.988 -0.653 RESID 91 (I): CB 40.719 40.719 36.757 3.962 RESID 91 (I): H 8.241 8.241 7.544 0.697 RESID 92 (P): HA 4.717 4.717 4.688 0.029 RESID 92 (P): CB 31.011 31.011 31.363 -0.352 RESID 93 (P): HA 3.617 3.617 4.307 -0.690 RESID 93 (P): C 175.714 175.714 176.981 -1.267 RESID 93 (P): CA 63.618 63.618 63.088 0.530 RESID 93 (P): CB 33.171 33.171 32.388 0.783 RESID 94 (H): N 115.851 115.851 116.498 -0.647 RESID 94 (H): HA 3.804 3.804 4.159 -0.355 RESID 94 (H): C 173.821 173.821 173.756 0.065 RESID 94 (H): CA 57.145 57.145 57.566 -0.420 RESID 94 (H): CB 27.977 27.977 27.731 0.246 RESID 94 (H): H 7.934 7.934 8.519 -0.585 RESID 95 (A): N 122.072 122.072 120.711 1.361 RESID 95 (A): HA 4.459 4.459 4.681 -0.222 RESID 95 (A): C 177.246 177.246 175.646 1.600 RESID 95 (A): CA 52.728 52.728 50.857 1.871 RESID 95 (A): CB 20.567 20.567 21.867 -1.300 RESID 95 (A): H 7.706 7.706 7.744 -0.038 RESID 96 (T): N 122.875 122.875 119.810 3.065 RESID 96 (T): HA 4.650 4.650 4.392 0.258 RESID 96 (T): C 173.818 173.818 173.775 0.043 RESID 96 (T): CA 63.778 63.778 63.440 0.338 RESID 96 (T): CB 69.588 69.588 69.774 -0.186 RESID 96 (T): H 8.448 8.448 8.201 0.247 RESID 97 (L): N 124.809 124.809 125.213 -0.404 RESID 97 (L): HA 5.110 5.110 4.699 0.411 RESID 97 (L): C 175.041 175.041 175.255 -0.214 RESID 97 (L): CA 52.832 52.832 53.891 -1.059 RESID 97 (L): CB 46.391 46.391 45.220 1.171 RESID 97 (L): H 8.725 8.725 9.058 -0.333 RESID 98 (V): N 121.081 121.081 119.078 2.003 RESID 98 (V): HA 5.215 5.215 4.530 0.685 RESID 98 (V): C 175.150 175.150 174.436 0.714 RESID 98 (V): CA 60.662 60.662 61.195 -0.533 RESID 98 (V): CB 34.355 34.355 33.504 0.851 RESID 98 (V): H 8.692 8.692 8.603 0.089 RESID 99 (F): N 123.638 123.638 125.644 -2.006 RESID 99 (F): HA 5.754 5.754 5.632 0.122 RESID 99 (F): C 174.328 174.328 174.143 0.185 RESID 99 (F): CA 55.196 55.196 56.501 -1.305 RESID 99 (F): CB 43.396 43.396 43.587 -0.191 RESID 99 (F): H 9.724 9.724 9.368 0.356 RESID 100 (D): N 124.358 124.358 124.615 -0.257 RESID 100 (D): HA 5.164 5.164 5.031 0.133 RESID 100 (D): C 176.946 176.946 175.195 1.751 RESID 100 (D): CA 52.778 52.778 53.185 -0.407 RESID 100 (D): CB 42.320 42.320 43.531 -1.211 RESID 100 (D): H 8.775 8.775 8.555 0.220 RESID 101 (V): N 126.428 126.428 121.478 4.950 RESID 101 (V): HA 5.057 5.057 5.583 -0.526 RESID 101 (V): C 172.620 172.620 174.123 -1.503 RESID 101 (V): CA 61.041 61.041 58.521 2.520 RESID 101 (V): CB 35.481 35.481 34.402 1.079 RESID 101 (V): H 9.513 9.513 7.738 1.775 RESID 102 (E): N 128.393 128.393 120.341 8.052 RESID 102 (E): HA 5.392 5.392 4.872 0.520 RESID 102 (E): C 175.174 175.174 175.024 0.150 RESID 102 (E): CA 53.979 53.979 53.936 0.043 RESID 102 (E): CB 33.852 33.852 32.645 1.208 RESID 102 (E): H 9.285 9.285 8.119 1.166 RESID 103 (L): N 128.290 128.290 125.828 2.462 RESID 103 (L): HA 4.671 4.671 4.320 0.351 RESID 103 (L): C 174.266 174.266 175.841 -1.575 RESID 103 (L): CA 54.356 54.356 54.658 -0.302 RESID 103 (L): CB 41.465 41.465 40.484 0.981 RESID 103 (L): H 8.613 8.613 8.781 -0.168 N HA C CA CB H RESID -1 (S): 4.945 -0.158 0.251 -0.815 -0.014 0.608 RESID 0 (M): 0.467 -0.231 0.342 1.258 -0.570 0.484 RESID 1 (G): 0.999 ----- -0.418 0.850 ----- 0.078 RESID 2 (V): -1.717 -0.359 -0.774 0.243 0.782 0.358 RESID 3 (Q): -1.110 -0.003 0.545 0.885 0.043 0.126 RESID 4 (V): 1.706 0.209 0.258 0.337 -0.667 0.378 RESID 5 (E): 0.460 0.134 0.165 0.400 1.795 0.365 RESID 6 (T): 4.223 -0.358 -0.645 2.978 -0.130 0.449 RESID 7 (I): 2.111 -0.250 -0.686 1.169 0.204 0.282 RESID 8 (S): -0.860 0.038 -0.423 0.805 -0.147 0.266 RESID 9 (P): ----- -0.290 1.058 1.051 0.513 ----- RESID 10 (G): -4.458 ----- 0.096 -0.873 ----- 0.341 RESID 11 (D): -2.478 -0.260 0.971 -0.650 -2.724 -0.009 RESID 12 (G): 0.858 ----- -1.114 0.171 ----- 0.603 RESID 13 (R): 1.308 0.032 0.191 1.125 2.726 0.524 RESID 14 (T): 7.061 -0.422 -0.399 0.332 -2.425 2.560 RESID 15 (F): -1.344 0.197 -0.401 -0.769 0.097 -0.519 RESID 19 (G): -1.405 ----- 0.797 -0.222 ----- -0.088 RESID 20 (Q): -0.640 -0.244 0.419 2.563 1.067 0.087 RESID 21 (T): 3.640 -0.262 -0.722 0.715 -0.687 0.237 RESID 22 (C): 0.672 -0.376 -1.081 0.284 -0.644 0.334 RESID 23 (V): -4.344 0.281 0.854 -0.799 0.326 -0.844 RESID 24 (V): -2.792 0.911 1.144 -1.871 -0.439 0.813 RESID 25 (H): -3.674 0.765 1.884 -1.242 4.043 0.216 RESID 26 (Y): -4.768 0.800 -0.982 0.786 3.112 0.804 RESID 27 (T): 1.282 -0.181 -0.893 1.250 1.586 0.064 RESID 28 (G): 2.091 ----- -0.230 2.085 ----- 0.050 RESID 29 (M): 1.253 0.640 -0.086 0.062 1.273 0.389 RESID 30 (L): -4.616 0.537 0.559 -1.797 -0.978 -0.403 RESID 31 (E): -0.318 -0.191 -0.860 0.505 0.144 0.010 RESID 32 (D): -0.044 -0.300 1.318 -0.721 -1.311 -0.384 RESID 37 (D): -3.950 -0.224 0.310 -0.177 0.311 -1.000 RESID 38 (S): -0.134 -0.303 -0.233 0.298 -0.864 -0.258 RESID 39 (S): 4.282 -0.282 0.640 1.434 -1.709 -0.162 RESID 40 (R): 3.102 -0.711 1.633 0.139 -0.642 -0.137 RESID 41 (D): -2.067 -0.149 -0.396 -0.428 -0.270 -1.467 RESID 42 (R): -2.076 0.030 -0.296 0.302 1.127 -0.905 RESID 49 (M): 3.165 -0.428 1.152 0.183 -0.983 0.627 RESID 50 (L): 7.861 -0.490 -0.277 2.978 -0.053 0.715 RESID 54 (E): -1.810 -0.032 0.162 -0.382 0.691 0.554 RESID 55 (V): -4.314 0.054 0.573 -2.008 1.409 -0.412 RESID 56 (I): -2.254 -0.245 1.218 1.553 0.030 -0.060 RESID 57 (R): 0.771 0.035 0.863 0.151 0.412 0.171 RESID 58 (G): 2.097 ----- -0.250 0.951 ----- 1.700 RESID 59 (W): -1.456 -0.302 -1.097 1.130 -0.285 0.044 RESID 60 (E): -0.699 -0.327 -0.910 1.119 -0.069 -0.695 RESID 61 (E): -3.387 -0.221 1.084 0.497 0.122 0.206 RESID 62 (G): -1.308 ----- -1.927 0.994 ----- 0.135 RESID 63 (V): -1.972 0.059 -0.129 1.246 -0.481 0.124 RESID 64 (A): -3.436 -0.300 -0.406 0.592 0.240 -0.927 RESID 65 (Q): -4.023 -0.012 -0.293 -0.571 0.496 -0.721 RESID 66 (M): 3.995 -0.019 -2.509 0.897 0.703 0.448 RESID 67 (S): -6.572 0.377 1.925 -1.567 1.095 0.038 RESID 68 (V): -1.702 -0.483 -0.388 2.092 0.688 -0.535 RESID 69 (G): 2.732 ----- 0.172 -0.563 ----- 0.172 RESID 70 (Q): 2.563 -0.730 -0.757 1.019 -0.882 0.686 RESID 71 (R): -1.484 0.810 1.595 -0.774 1.234 0.114 RESID 75 (T): 0.293 0.333 1.729 0.489 -0.632 -0.103 RESID 76 (I): 1.667 0.053 -1.445 2.523 1.473 1.185 RESID 77 (S): 2.759 -0.341 -0.466 2.144 -0.948 -0.033 RESID 78 (P): ----- 0.140 3.047 0.796 -1.104 ----- RESID 79 (D): 0.000 -0.168 -0.603 -0.399 -1.636 0.096 RESID 80 (Y): 2.077 -0.144 -2.629 -2.008 -0.863 0.361 RESID 81 (A): 2.619 0.406 -1.500 -2.916 0.172 -0.600 RESID 82 (Y): 7.332 -0.025 0.170 0.369 -3.755 1.709 RESID 83 (G): 1.797 ----- 2.425 1.481 ----- 0.602 RESID 84 (A): ----- -0.969 -0.206 -0.229 0.192 ----- RESID 85 (T): -3.947 -0.179 1.959 1.774 -0.089 0.017 RESID 86 (G): -1.796 ----- -1.459 0.612 ----- -0.298 RESID 87 (H): 1.514 0.314 -0.911 0.392 1.725 0.791 RESID 88 (P): ----- -0.169 -0.843 1.436 0.102 ----- RESID 89 (G): 0.234 ----- -0.678 0.119 ----- -0.122 RESID 90 (I): -2.978 0.034 -1.510 0.336 2.531 0.478 RESID 91 (I): -0.947 0.183 0.547 -0.653 3.962 0.697 RESID 92 (P): ----- 0.029 ----- ----- -0.352 ----- RESID 93 (P): ----- -0.690 -1.267 0.530 0.783 ----- RESID 94 (H): -0.647 -0.355 0.065 -0.420 0.246 -0.585 RESID 95 (A): 1.361 -0.222 1.600 1.871 -1.300 -0.038 RESID 96 (T): 3.065 0.258 0.043 0.338 -0.186 0.247 RESID 97 (L): -0.404 0.411 -0.214 -1.059 1.171 -0.333 RESID 98 (V): 2.003 0.685 0.714 -0.533 0.851 0.089 RESID 99 (F): -2.006 0.122 0.185 -1.305 -0.191 0.356 RESID 100 (D): -0.257 0.133 1.751 -0.407 -1.211 0.220 RESID 101 (V): 4.950 -0.526 -1.503 2.520 1.079 1.775 RESID 102 (E): 8.052 0.520 0.150 0.043 1.208 1.166 RESID 103 (L): 2.462 0.351 -1.575 -0.302 0.981 -0.168 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 80 Average Difference: -0.195 +/- 3.077 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 98 Average Difference: 0.053 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 86 Average Difference: 0.006 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 86 Average Difference: -0.327 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 76 Average Difference: -0.181 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 80 Average Difference: -0.177 +/- 0.640 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.765 -0.280 RESID -2 (P): C 176.570 176.570 176.262 0.308 RESID -2 (P): CA 63.243 63.243 62.969 0.274 RESID -2 (P): CB 32.290 32.290 32.288 0.002 RESID -1 (S): N 116.659 116.659 117.205 -0.546 RESID -1 (S): HA 4.422 4.422 4.712 -0.290 RESID -1 (S): C 174.384 174.384 174.079 0.305 RESID -1 (S): CA 58.230 58.230 57.958 0.272 RESID -1 (S): CB 63.838 63.838 65.488 -1.650 RESID -1 (S): H 8.542 8.542 8.371 0.171 RESID 0 (M): N 122.115 122.115 121.681 0.434 RESID 0 (M): HA 4.441 4.441 4.636 -0.195 RESID 0 (M): C 176.182 176.182 176.826 -0.644 RESID 0 (M): CA 55.346 55.346 55.793 -0.447 RESID 0 (M): CB 33.248 33.248 33.583 -0.335 RESID 0 (M): H 8.356 8.356 8.466 -0.110 RESID 1 (G): N 110.724 110.724 106.920 3.804 RESID 1 (G): C 172.468 172.468 172.915 -0.447 RESID 1 (G): CA 45.585 45.585 44.701 0.884 RESID 1 (G): H 8.157 8.157 8.083 0.074 RESID 2 (V): N 117.765 117.765 122.241 -4.476 RESID 2 (V): HA 4.889 4.889 5.083 -0.194 RESID 2 (V): C 173.396 173.396 174.438 -1.042 RESID 2 (V): CA 59.731 59.731 59.769 -0.038 RESID 2 (V): CB 34.600 34.600 33.881 0.719 RESID 2 (V): H 7.471 7.471 7.269 0.202 RESID 3 (Q): N 126.962 126.962 128.672 -1.710 RESID 3 (Q): HA 4.686 4.686 4.690 -0.004 RESID 3 (Q): C 174.658 174.658 174.350 0.308 RESID 3 (Q): CA 54.379 54.379 54.768 -0.389 RESID 3 (Q): CB 31.669 31.669 31.336 0.333 RESID 3 (Q): H 8.514 8.514 8.155 0.359 RESID 4 (V): N 125.396 125.396 123.229 2.167 RESID 4 (V): HA 4.520 4.520 4.362 0.158 RESID 4 (V): C 175.411 175.411 174.685 0.726 RESID 4 (V): CA 61.993 61.993 61.156 0.838 RESID 4 (V): CB 33.355 33.355 33.376 -0.021 RESID 4 (V): H 8.823 8.823 8.624 0.199 RESID 5 (E): N 128.706 128.706 128.383 0.323 RESID 5 (E): HA 4.782 4.782 4.653 0.129 RESID 5 (E): C 175.830 175.830 175.312 0.518 RESID 5 (E): CA 54.451 54.451 54.501 -0.050 RESID 5 (E): CB 32.818 32.818 31.915 0.903 RESID 5 (E): H 9.024 9.024 8.577 0.447 RESID 6 (T): N 124.408 124.408 119.738 4.670 RESID 6 (T): HA 3.898 3.898 4.236 -0.338 RESID 6 (T): C 173.675 173.675 174.158 -0.483 RESID 6 (T): CA 66.715 66.715 63.750 2.965 RESID 6 (T): CB 68.934 68.934 69.216 -0.282 RESID 6 (T): H 9.173 9.173 8.661 0.512 RESID 7 (I): N 129.476 129.476 126.845 2.631 RESID 7 (I): HA 4.071 4.071 4.312 -0.241 RESID 7 (I): C 175.768 175.768 176.346 -0.578 RESID 7 (I): CA 63.285 63.285 61.889 1.396 RESID 7 (I): CB 39.659 39.659 39.385 0.274 RESID 7 (I): H 9.329 9.329 9.055 0.274 RESID 8 (S): N 114.774 114.774 115.567 -0.793 RESID 8 (S): HA 4.987 4.987 4.966 0.021 RESID 8 (S): C 171.895 171.895 172.108 -0.213 RESID 8 (S): CA 55.577 55.577 54.731 0.846 RESID 8 (S): CB 64.384 64.384 64.702 -0.318 RESID 8 (S): H 8.300 8.300 8.015 0.285 RESID 9 (P): HA 4.331 4.331 4.600 -0.269 RESID 9 (P): C 177.628 177.628 176.708 0.920 RESID 9 (P): CA 63.646 63.646 62.413 1.233 RESID 9 (P): CB 32.910 32.910 32.803 0.107 RESID 10 (G): N 107.910 107.910 112.295 -4.385 RESID 10 (G): C 174.203 174.203 174.101 0.102 RESID 10 (G): CA 44.176 44.176 45.051 -0.875 RESID 10 (G): H 8.464 8.464 8.129 0.335 RESID 11 (D): N 118.911 118.911 121.380 -2.469 RESID 11 (D): HA 4.289 4.289 4.552 -0.263 RESID 11 (D): C 178.317 178.317 177.337 0.980 RESID 11 (D): CA 54.629 54.629 55.264 -0.635 RESID 11 (D): CB 39.382 39.382 42.126 -2.744 RESID 11 (D): H 8.049 8.049 8.042 0.007 RESID 12 (G): N 108.262 108.262 107.408 0.854 RESID 12 (G): C 173.279 173.279 174.396 -1.117 RESID 12 (G): CA 46.049 46.049 45.870 0.179 RESID 12 (G): H 8.719 8.719 8.116 0.603 RESID 13 (R): N 117.671 117.671 116.926 0.745 RESID 13 (R): HA 4.709 4.709 4.658 0.051 RESID 13 (R): C 175.038 175.038 174.846 0.192 RESID 13 (R): CA 56.794 56.794 55.738 1.056 RESID 13 (R): CB 34.416 34.416 31.585 2.830 RESID 13 (R): H 8.539 8.539 8.026 0.513 RESID 14 (T): N 125.323 125.323 118.158 7.165 RESID 14 (T): HA 4.205 4.205 4.619 -0.414 RESID 14 (T): C 172.353 172.353 172.841 -0.488 RESID 14 (T): CA 62.060 62.060 61.844 0.215 RESID 14 (T): CB 66.395 66.395 68.924 -2.530 RESID 14 (T): H 10.197 10.197 7.593 2.604 RESID 15 (F): N 124.865 124.865 126.267 -1.402 RESID 15 (F): HA 5.232 5.232 5.092 0.140 RESID 15 (F): C 174.388 174.388 174.724 -0.336 RESID 15 (F): CA 54.495 54.495 55.221 -0.726 RESID 15 (F): CB 39.883 39.883 39.775 0.108 RESID 15 (F): H 8.086 8.086 8.624 -0.538 RESID 19 (G): N 112.901 112.901 112.554 0.347 RESID 19 (G): C 174.204 174.204 173.267 0.937 RESID 19 (G): CA 44.943 44.943 44.892 0.051 RESID 19 (G): H 8.682 8.682 8.361 0.321 RESID 20 (Q): N 118.698 118.698 119.947 -1.249 RESID 20 (Q): HA 4.497 4.497 4.581 -0.084 RESID 20 (Q): C 174.974 174.974 174.913 0.061 RESID 20 (Q): CA 56.335 56.335 54.203 2.131 RESID 20 (Q): CB 30.891 30.891 29.749 1.142 RESID 20 (Q): H 8.103 8.103 7.686 0.417 RESID 21 (T): N 119.715 119.715 116.039 3.676 RESID 21 (T): HA 4.457 4.457 4.735 -0.278 RESID 21 (T): C 173.797 173.797 174.168 -0.371 RESID 21 (T): CA 63.067 63.067 62.058 1.009 RESID 21 (T): CB 68.825 68.825 69.446 -0.621 RESID 21 (T): H 8.729 8.729 8.454 0.275 RESID 22 (C): N 126.008 126.008 124.743 1.265 RESID 22 (C): HA 4.269 4.269 4.645 -0.376 RESID 22 (C): C 172.458 172.458 173.244 -0.786 RESID 22 (C): CA 58.011 58.011 56.526 1.485 RESID 22 (C): CB 28.794 28.794 28.667 0.127 RESID 22 (C): H 8.826 8.826 8.387 0.439 RESID 23 (V): N 123.456 123.456 130.329 -6.873 RESID 23 (V): HA 4.595 4.595 4.374 0.221 RESID 23 (V): C 175.899 175.899 174.935 0.964 RESID 23 (V): CA 61.411 61.411 62.348 -0.937 RESID 23 (V): CB 31.277 31.277 30.960 0.317 RESID 23 (V): H 8.063 8.063 8.799 -0.736 RESID 24 (V): N 118.126 118.126 121.462 -3.336 RESID 24 (V): HA 5.852 5.852 4.999 0.853 RESID 24 (V): C 175.589 175.589 174.308 1.281 RESID 24 (V): CA 57.962 57.962 59.284 -1.322 RESID 24 (V): CB 35.885 35.885 35.686 0.199 RESID 24 (V): H 9.620 9.620 8.812 0.808 RESID 25 (H): N 118.824 118.824 122.947 -4.123 RESID 25 (H): HA 5.865 5.865 5.212 0.653 RESID 25 (H): C 176.663 176.663 174.913 1.750 RESID 25 (H): CA 54.463 54.463 55.338 -0.875 RESID 25 (H): CB 35.454 35.454 31.882 3.572 RESID 25 (H): H 8.579 8.579 8.234 0.345 RESID 26 (Y): N 118.524 118.524 123.460 -4.936 RESID 26 (Y): HA 6.441 6.441 5.645 0.796 RESID 26 (Y): C 173.864 173.864 174.711 -0.847 RESID 26 (Y): CA 55.934 55.934 55.184 0.750 RESID 26 (Y): CB 44.380 44.380 40.972 3.408 RESID 26 (Y): H 9.937 9.937 9.111 0.826 RESID 27 (T): N 117.098 117.098 114.631 2.467 RESID 27 (T): HA 4.482 4.482 4.423 0.059 RESID 27 (T): C 172.648 172.648 173.388 -0.740 RESID 27 (T): CA 63.163 63.163 61.989 1.174 RESID 27 (T): CB 72.324 72.324 70.045 2.279 RESID 27 (T): H 8.716 8.716 8.726 -0.010 RESID 28 (G): N 115.590 115.590 113.983 1.607 RESID 28 (G): C 171.083 171.083 171.603 -0.520 RESID 28 (G): CA 45.419 45.419 43.398 2.022 RESID 28 (G): H 9.316 9.316 8.548 0.768 RESID 29 (M): N 125.723 125.723 124.263 1.460 RESID 29 (M): HA 5.251 5.251 4.556 0.695 RESID 29 (M): C 175.508 175.508 175.541 -0.033 RESID 29 (M): CA 54.221 54.221 54.245 -0.024 RESID 29 (M): CB 37.913 37.913 36.808 1.105 RESID 29 (M): H 9.192 9.192 8.722 0.470 RESID 30 (L): N 119.150 119.150 123.634 -4.484 RESID 30 (L): HA 4.772 4.772 4.221 0.551 RESID 30 (L): C 179.278 179.278 178.733 0.545 RESID 30 (L): CA 54.169 54.169 56.006 -1.837 RESID 30 (L): CB 41.634 41.634 42.605 -0.971 RESID 30 (L): H 8.433 8.433 8.797 -0.364 RESID 31 (E): N 120.636 120.636 120.963 -0.327 RESID 31 (E): HA 3.816 3.816 4.006 -0.190 RESID 31 (E): C 176.568 176.568 177.452 -0.884 RESID 31 (E): CA 59.788 59.788 59.238 0.550 RESID 31 (E): CB 29.883 29.883 29.699 0.184 RESID 31 (E): H 9.110 9.110 8.985 0.125 RESID 32 (D): N 115.429 115.429 115.211 0.218 RESID 32 (D): HA 4.420 4.420 4.697 -0.277 RESID 32 (D): C 177.209 177.209 176.261 0.948 RESID 32 (D): CA 53.556 53.556 54.424 -0.868 RESID 32 (D): CB 40.030 40.030 41.529 -1.499 RESID 32 (D): H 7.826 7.826 8.315 -0.489 RESID 37 (D): N 118.871 118.871 121.824 -2.953 RESID 37 (D): HA 4.827 4.827 4.701 0.126 RESID 37 (D): C 174.807 174.807 174.061 0.746 RESID 37 (D): CA 54.739 54.739 55.325 -0.586 RESID 37 (D): CB 44.386 44.386 43.935 0.451 RESID 37 (D): H 6.765 6.765 7.680 -0.915 RESID 38 (S): N 118.532 118.532 117.461 1.071 RESID 38 (S): HA 4.581 4.581 4.550 0.031 RESID 38 (S): C 174.967 174.967 174.890 0.077 RESID 38 (S): CA 57.033 57.033 55.605 1.428 RESID 38 (S): CB 64.862 64.862 65.109 -0.247 RESID 38 (S): H 8.196 8.196 8.252 -0.056 RESID 39 (S): N 124.920 124.920 122.270 2.650 RESID 39 (S): HA 4.131 4.131 4.420 -0.289 RESID 39 (S): C 177.101 177.101 176.578 0.523 RESID 39 (S): CA 61.690 61.690 60.414 1.276 RESID 39 (S): CB 61.632 61.632 63.488 -1.856 RESID 39 (S): H 7.872 7.872 8.041 -0.169 RESID 40 (R): N 124.309 124.309 120.353 3.956 RESID 40 (R): HA 3.607 3.607 4.198 -0.591 RESID 40 (R): C 179.844 179.844 178.422 1.422 RESID 40 (R): CA 58.859 58.859 58.266 0.593 RESID 40 (R): CB 28.763 28.763 29.103 -0.340 RESID 40 (R): H 7.617 7.617 7.755 -0.138 RESID 41 (D): N 118.394 118.394 119.977 -1.583 RESID 41 (D): HA 4.314 4.314 4.454 -0.140 RESID 41 (D): C 176.750 176.750 177.111 -0.361 RESID 41 (D): CA 56.536 56.536 56.551 -0.015 RESID 41 (D): CB 40.095 40.095 40.719 -0.624 RESID 41 (D): H 7.079 7.079 7.985 -0.906 RESID 42 (R): N 115.037 115.037 116.377 -1.340 RESID 42 (R): HA 4.431 4.431 4.404 0.027 RESID 42 (R): C 175.430 175.430 175.734 -0.304 RESID 42 (R): CA 56.099 56.099 55.442 0.657 RESID 42 (R): CB 31.577 31.577 30.875 0.702 RESID 42 (R): H 6.859 6.859 7.675 -0.816 RESID 49 (M): N 123.105 123.105 120.674 2.431 RESID 49 (M): HA 4.681 4.681 4.908 -0.227 RESID 49 (M): C 176.492 176.492 174.983 1.509 RESID 49 (M): CA 54.487 54.487 54.569 -0.082 RESID 49 (M): CB 33.755 33.755 34.696 -0.941 RESID 49 (M): H 9.261 9.261 8.383 0.878 RESID 50 (L): N 131.689 131.689 123.624 8.065 RESID 50 (L): HA 4.210 4.210 4.778 -0.568 RESID 50 (L): C 177.825 177.825 178.035 -0.210 RESID 50 (L): CA 57.249 57.249 54.103 3.146 RESID 50 (L): CB 41.752 41.752 41.560 0.192 RESID 50 (L): H 8.633 8.633 7.845 0.788 RESID 54 (E): N 117.417 117.417 119.595 -2.178 RESID 54 (E): HA 4.220 4.220 4.305 -0.085 RESID 54 (E): C 176.221 176.221 176.068 0.153 RESID 54 (E): CA 57.447 57.447 57.980 -0.533 RESID 54 (E): CB 31.200 31.200 30.475 0.725 RESID 54 (E): H 9.389 9.389 8.889 0.500 RESID 55 (V): N 108.426 108.426 114.832 -6.406 RESID 55 (V): HA 4.314 4.314 4.226 0.088 RESID 55 (V): C 175.226 175.226 175.470 -0.244 RESID 55 (V): CA 57.461 57.461 60.213 -2.752 RESID 55 (V): CB 35.557 35.557 33.335 2.222 RESID 55 (V): H 6.820 6.820 7.415 -0.595 RESID 56 (I): N 111.618 111.618 113.327 -1.709 RESID 56 (I): HA 3.853 3.853 4.087 -0.234 RESID 56 (I): C 177.344 177.344 176.495 0.849 RESID 56 (I): CA 61.975 61.975 60.261 1.714 RESID 56 (I): CB 38.342 38.342 38.296 0.046 RESID 56 (I): H 7.404 7.404 7.407 -0.003 RESID 57 (R): N 124.436 124.436 123.720 0.716 RESID 57 (R): HA 4.063 4.063 4.029 0.034 RESID 57 (R): C 179.428 179.428 178.567 0.861 RESID 57 (R): CA 59.838 59.838 59.696 0.142 RESID 57 (R): CB 30.630 30.630 30.223 0.407 RESID 57 (R): H 8.631 8.631 8.368 0.263 RESID 58 (G): N 107.151 107.151 105.065 2.086 RESID 58 (G): C 175.210 175.210 175.432 -0.222 RESID 58 (G): CA 47.621 47.621 46.628 0.993 RESID 58 (G): H 9.688 9.688 7.975 1.713 RESID 59 (W): N 119.956 119.956 121.494 -1.538 RESID 59 (W): HA 4.227 4.227 4.519 -0.292 RESID 59 (W): C 177.529 177.529 178.607 -1.078 RESID 59 (W): CA 59.681 59.681 58.655 1.026 RESID 59 (W): CB 29.092 29.092 29.392 -0.300 RESID 59 (W): H 7.534 7.534 7.505 0.029 RESID 60 (E): N 118.374 118.374 119.030 -0.656 RESID 60 (E): HA 3.890 3.890 4.210 -0.320 RESID 60 (E): C 178.377 178.377 179.343 -0.966 RESID 60 (E): CA 61.081 61.081 59.977 1.104 RESID 60 (E): CB 29.417 29.417 29.488 -0.071 RESID 60 (E): H 7.275 7.275 7.976 -0.701 RESID 61 (E): N 113.896 113.896 117.383 -3.487 RESID 61 (E): HA 4.149 4.149 4.367 -0.218 RESID 61 (E): C 179.320 179.320 178.253 1.067 RESID 61 (E): CA 58.633 58.633 58.193 0.440 RESID 61 (E): CB 29.872 29.872 29.725 0.147 RESID 61 (E): H 8.390 8.390 8.154 0.236 RESID 62 (G): N 106.899 106.899 108.198 -1.299 RESID 62 (G): C 174.585 174.585 176.518 -1.933 RESID 62 (G): CA 47.194 47.194 46.169 1.025 RESID 62 (G): H 7.932 7.932 7.716 0.216 RESID 63 (V): N 120.730 120.730 122.752 -2.022 RESID 63 (V): HA 3.927 3.927 3.880 0.047 RESID 63 (V): C 177.334 177.334 177.470 -0.136 RESID 63 (V): CA 65.419 65.419 64.141 1.278 RESID 63 (V): CB 31.126 31.126 31.485 -0.359 RESID 63 (V): H 8.688 8.688 8.600 0.088 RESID 64 (A): N 117.132 117.132 120.616 -3.484 RESID 64 (A): HA 4.014 4.014 4.311 -0.297 RESID 64 (A): C 177.759 177.759 178.165 -0.406 RESID 64 (A): CA 54.526 54.526 53.911 0.615 RESID 64 (A): CB 18.715 18.715 18.479 0.236 RESID 64 (A): H 7.160 7.160 8.040 -0.880 RESID 65 (Q): N 112.231 112.231 116.198 -3.967 RESID 65 (Q): HA 4.359 4.359 4.381 -0.022 RESID 65 (Q): C 175.568 175.568 175.863 -0.295 RESID 65 (Q): CA 55.459 55.459 55.983 -0.524 RESID 65 (Q): CB 30.028 30.028 29.586 0.442 RESID 65 (Q): H 7.143 7.143 7.835 -0.692 RESID 66 (M): N 122.412 122.412 118.617 3.795 RESID 66 (M): HA 4.788 4.788 4.802 -0.014 RESID 66 (M): C 172.467 172.467 175.003 -2.536 RESID 66 (M): CA 55.118 55.118 54.306 0.812 RESID 66 (M): CB 35.667 35.667 34.917 0.750 RESID 66 (M): H 7.965 7.965 7.519 0.446 RESID 67 (S): N 107.611 107.611 114.216 -6.605 RESID 67 (S): HA 4.833 4.833 4.469 0.364 RESID 67 (S): C 176.275 176.275 174.352 1.923 RESID 67 (S): CA 54.465 54.465 56.002 -1.537 RESID 67 (S): CB 65.982 65.982 64.854 1.128 RESID 67 (S): H 8.182 8.182 8.151 0.031 RESID 68 (V): N 119.266 119.266 121.026 -1.760 RESID 68 (V): HA 3.105 3.105 3.588 -0.483 RESID 68 (V): C 176.390 176.390 176.767 -0.377 RESID 68 (V): CA 67.074 67.074 65.002 2.072 RESID 68 (V): CB 31.503 31.503 30.802 0.701 RESID 68 (V): H 7.650 7.650 8.173 -0.523 RESID 69 (G): N 116.900 116.900 114.165 2.735 RESID 69 (G): C 173.934 173.934 173.789 0.145 RESID 69 (G): CA 44.407 44.407 44.953 -0.546 RESID 69 (G): H 8.855 8.855 8.669 0.186 RESID 70 (Q): N 123.210 123.210 120.707 2.503 RESID 70 (Q): HA 4.035 4.035 4.763 -0.728 RESID 70 (Q): C 173.663 173.663 174.434 -0.771 RESID 70 (Q): CA 55.788 55.788 54.836 0.952 RESID 70 (Q): CB 30.551 30.551 31.392 -0.841 RESID 70 (Q): H 8.607 8.607 7.940 0.667 RESID 71 (R): N 124.586 124.586 125.917 -1.331 RESID 71 (R): HA 5.660 5.660 4.865 0.795 RESID 71 (R): C 175.582 175.582 173.966 1.616 RESID 71 (R): CA 53.936 53.936 54.699 -0.763 RESID 71 (R): CB 33.739 33.739 32.673 1.066 RESID 71 (R): H 8.802 8.802 8.720 0.082 RESID 75 (T): N 121.856 121.856 120.587 1.269 RESID 75 (T): HA 5.052 5.052 4.807 0.245 RESID 75 (T): C 175.079 175.079 173.472 1.607 RESID 75 (T): CA 63.355 63.355 62.206 1.149 RESID 75 (T): CB 68.790 68.790 69.254 -0.464 RESID 75 (T): H 8.884 8.884 8.601 0.283 RESID 76 (I): N 129.859 129.859 128.549 1.310 RESID 76 (I): HA 4.680 4.680 4.548 0.132 RESID 76 (I): C 173.943 173.943 175.289 -1.346 RESID 76 (I): CA 60.898 60.898 58.706 2.192 RESID 76 (I): CB 41.236 41.236 38.734 2.502 RESID 76 (I): H 9.864 9.864 8.542 1.322 RESID 77 (S): N 123.243 123.243 121.818 1.425 RESID 77 (S): HA 4.732 4.732 5.060 -0.328 RESID 77 (S): C 173.647 173.647 174.357 -0.710 RESID 77 (S): CA 57.726 57.726 55.539 2.187 RESID 77 (S): CB 62.763 62.763 63.534 -0.771 RESID 77 (S): H 8.612 8.612 8.835 -0.223 RESID 78 (P): HA 4.488 4.488 4.407 0.081 RESID 78 (P): C 180.133 180.133 177.052 3.081 RESID 78 (P): CA 65.828 65.828 65.107 0.721 RESID 78 (P): CB 30.995 30.995 32.041 -1.046 RESID 79 (D): N 115.934 115.934 115.803 0.131 RESID 79 (D): HA 4.390 4.390 4.561 -0.171 RESID 79 (D): C 176.810 176.810 177.316 -0.506 RESID 79 (D): CA 56.159 56.159 56.443 -0.284 RESID 79 (D): CB 39.361 39.361 41.025 -1.664 RESID 79 (D): H 8.799 8.799 8.697 0.102 RESID 80 (Y): N 120.969 120.969 118.949 2.020 RESID 80 (Y): HA 4.377 4.377 4.509 -0.132 RESID 80 (Y): C 173.332 173.332 175.869 -2.537 RESID 80 (Y): CA 57.597 57.597 59.712 -2.115 RESID 80 (Y): CB 38.903 38.903 39.720 -0.817 RESID 80 (Y): H 8.116 8.116 7.763 0.353 RESID 81 (A): N 125.669 125.669 122.937 2.732 RESID 81 (A): HA 4.421 4.421 4.021 0.400 RESID 81 (A): C 175.888 175.888 177.375 -1.487 RESID 81 (A): CA 51.701 51.701 54.497 -2.796 RESID 81 (A): CB 19.334 19.334 19.152 0.182 RESID 81 (A): H 7.801 7.801 8.403 -0.602 RESID 82 (Y): N 122.080 122.080 114.874 7.206 RESID 82 (Y): HA 4.566 4.566 4.585 -0.019 RESID 82 (Y): C 176.653 176.653 176.559 0.094 RESID 82 (Y): CA 58.865 58.865 58.315 0.550 RESID 82 (Y): CB 37.995 37.995 41.784 -3.789 RESID 82 (Y): H 9.321 9.321 7.620 1.701 RESID 83 (G): N 108.394 108.394 106.453 1.941 RESID 83 (G): C 175.214 175.214 172.759 2.455 RESID 83 (G): CA 46.827 46.827 45.324 1.503 RESID 83 (G): H 8.535 8.535 7.934 0.601 RESID 84 (A): HA 3.273 3.273 4.239 -0.966 RESID 84 (A): C 177.536 177.536 177.934 -0.398 RESID 84 (A): CA 53.514 53.514 53.574 -0.060 RESID 84 (A): CB 19.318 19.318 19.026 0.291 RESID 85 (T): N 109.341 109.341 113.411 -4.070 RESID 85 (T): HA 4.038 4.038 4.227 -0.189 RESID 85 (T): C 177.149 177.149 175.102 2.047 RESID 85 (T): CA 64.040 64.040 62.246 1.794 RESID 85 (T): CB 69.466 69.466 69.654 -0.188 RESID 85 (T): H 7.927 7.927 7.971 -0.044 RESID 86 (G): N 106.961 106.961 109.452 -2.491 RESID 86 (G): C 171.567 171.567 172.829 -1.262 RESID 86 (G): CA 45.151 45.151 44.489 0.662 RESID 86 (G): H 7.341 7.341 7.644 -0.303 RESID 87 (H): N 121.870 121.870 120.157 1.713 RESID 87 (H): HA 4.967 4.967 4.654 0.313 RESID 87 (H): C 172.750 172.750 173.690 -0.940 RESID 87 (H): CA 53.029 53.029 52.650 0.379 RESID 87 (H): CB 32.349 32.349 30.588 1.761 RESID 87 (H): H 8.799 8.799 7.987 0.812 RESID 88 (P): HA 4.132 4.132 4.306 -0.174 RESID 88 (P): C 176.585 176.585 177.470 -0.885 RESID 88 (P): CA 65.123 65.123 63.676 1.447 RESID 88 (P): CB 31.851 31.851 31.763 0.088 RESID 89 (G): N 113.445 113.445 112.987 0.458 RESID 89 (G): C 174.030 174.030 174.648 -0.618 RESID 89 (G): CA 45.251 45.251 45.151 0.100 RESID 89 (G): H 8.571 8.571 8.711 -0.140 RESID 90 (I): N 118.128 118.128 120.937 -2.809 RESID 90 (I): HA 4.252 4.252 4.224 0.028 RESID 90 (I): C 174.403 174.403 175.905 -1.502 RESID 90 (I): CA 62.855 62.855 62.471 0.384 RESID 90 (I): CB 41.565 41.565 39.168 2.397 RESID 90 (I): H 8.103 8.103 7.550 0.553 RESID 91 (I): N 119.444 119.444 120.196 -0.752 RESID 91 (I): HA 4.506 4.506 4.290 0.216 RESID 91 (I): C 174.345 174.345 173.922 0.423 RESID 91 (I): CA 56.335 56.335 57.053 -0.718 RESID 91 (I): CB 40.719 40.719 36.560 4.159 RESID 91 (I): H 8.241 8.241 7.569 0.672 RESID 92 (P): HA 4.717 4.717 4.655 0.062 RESID 92 (P): CB 31.011 31.011 31.290 -0.279 RESID 93 (P): HA 3.617 3.617 4.304 -0.687 RESID 93 (P): C 175.714 175.714 176.987 -1.273 RESID 93 (P): CA 63.618 63.618 63.080 0.538 RESID 93 (P): CB 33.171 33.171 32.405 0.766 RESID 94 (H): N 115.851 115.851 116.509 -0.658 RESID 94 (H): HA 3.804 3.804 4.155 -0.351 RESID 94 (H): C 173.821 173.821 173.761 0.060 RESID 94 (H): CA 57.145 57.145 57.574 -0.429 RESID 94 (H): CB 27.977 27.977 27.730 0.247 RESID 94 (H): H 7.934 7.934 8.517 -0.583 RESID 95 (A): N 122.072 122.072 120.746 1.326 RESID 95 (A): HA 4.459 4.459 4.685 -0.226 RESID 95 (A): C 177.246 177.246 175.658 1.588 RESID 95 (A): CA 52.728 52.728 50.886 1.842 RESID 95 (A): CB 20.567 20.567 21.839 -1.272 RESID 95 (A): H 7.706 7.706 7.735 -0.029 RESID 96 (T): N 122.875 122.875 119.902 2.973 RESID 96 (T): HA 4.650 4.650 4.446 0.204 RESID 96 (T): C 173.818 173.818 173.854 -0.036 RESID 96 (T): CA 63.778 63.778 63.346 0.432 RESID 96 (T): CB 69.588 69.588 69.805 -0.217 RESID 96 (T): H 8.448 8.448 8.233 0.215 RESID 97 (L): N 124.809 124.809 125.302 -0.493 RESID 97 (L): HA 5.110 5.110 4.754 0.356 RESID 97 (L): C 175.041 175.041 175.502 -0.461 RESID 97 (L): CA 52.832 52.832 53.897 -1.065 RESID 97 (L): CB 46.391 46.391 45.322 1.069 RESID 97 (L): H 8.725 8.725 9.203 -0.478 RESID 98 (V): N 121.081 121.081 118.946 2.135 RESID 98 (V): HA 5.215 5.215 4.539 0.676 RESID 98 (V): C 175.150 175.150 174.497 0.653 RESID 98 (V): CA 60.662 60.662 61.634 -0.972 RESID 98 (V): CB 34.355 34.355 33.793 0.562 RESID 98 (V): H 8.692 8.692 8.551 0.141 RESID 99 (F): N 123.638 123.638 126.659 -3.021 RESID 99 (F): HA 5.754 5.754 5.649 0.105 RESID 99 (F): C 174.328 174.328 174.220 0.108 RESID 99 (F): CA 55.196 55.196 56.135 -0.939 RESID 99 (F): CB 43.396 43.396 43.312 0.083 RESID 99 (F): H 9.724 9.724 9.374 0.350 RESID 100 (D): N 124.358 124.358 124.295 0.063 RESID 100 (D): HA 5.164 5.164 5.051 0.113 RESID 100 (D): C 176.946 176.946 175.490 1.456 RESID 100 (D): CA 52.778 52.778 53.302 -0.524 RESID 100 (D): CB 42.320 42.320 43.194 -0.874 RESID 100 (D): H 8.775 8.775 8.507 0.268 RESID 101 (V): N 126.428 126.428 120.394 6.034 RESID 101 (V): HA 5.057 5.057 5.402 -0.345 RESID 101 (V): C 172.620 172.620 174.009 -1.389 RESID 101 (V): CA 61.041 61.041 59.322 1.719 RESID 101 (V): CB 35.481 35.481 34.838 0.643 RESID 101 (V): H 9.513 9.513 7.705 1.808 RESID 102 (E): N 128.393 128.393 121.228 7.165 RESID 102 (E): HA 5.392 5.392 4.928 0.464 RESID 102 (E): C 175.174 175.174 175.131 0.043 RESID 102 (E): CA 53.979 53.979 53.797 0.182 RESID 102 (E): CB 33.852 33.852 32.806 1.046 RESID 102 (E): H 9.285 9.285 8.188 1.097 RESID 103 (L): N 128.290 128.290 125.725 2.565 RESID 103 (L): HA 4.671 4.671 4.321 0.350 RESID 103 (L): C 174.266 174.266 175.840 -1.574 RESID 103 (L): CA 54.356 54.356 54.700 -0.344 RESID 103 (L): CB 41.465 41.465 40.544 0.921 RESID 103 (L): H 8.613 8.613 8.762 -0.149 N HA C CA CB H RESID -1 (S): -0.546 -0.290 0.305 0.272 -1.650 0.171 RESID 0 (M): 0.434 -0.195 -0.644 -0.447 -0.335 -0.110 RESID 1 (G): 3.804 ----- -0.447 0.884 ----- 0.074 RESID 2 (V): -4.476 -0.194 -1.042 -0.038 0.719 0.202 RESID 3 (Q): -1.710 -0.004 0.308 -0.389 0.333 0.359 RESID 4 (V): 2.167 0.158 0.726 0.838 -0.021 0.199 RESID 5 (E): 0.323 0.129 0.518 -0.050 0.903 0.447 RESID 6 (T): 4.670 -0.338 -0.483 2.965 -0.282 0.512 RESID 7 (I): 2.631 -0.241 -0.578 1.396 0.274 0.274 RESID 8 (S): -0.793 0.021 -0.213 0.846 -0.318 0.285 RESID 9 (P): ----- -0.269 0.920 1.233 0.107 ----- RESID 10 (G): -4.385 ----- 0.102 -0.875 ----- 0.335 RESID 11 (D): -2.469 -0.263 0.980 -0.635 -2.744 0.007 RESID 12 (G): 0.854 ----- -1.117 0.179 ----- 0.603 RESID 13 (R): 0.745 0.051 0.192 1.056 2.830 0.513 RESID 14 (T): 7.165 -0.414 -0.488 0.215 -2.530 2.604 RESID 15 (F): -1.402 0.140 -0.336 -0.726 0.108 -0.538 RESID 19 (G): 0.347 ----- 0.937 0.051 ----- 0.321 RESID 20 (Q): -1.249 -0.084 0.061 2.131 1.142 0.417 RESID 21 (T): 3.676 -0.278 -0.371 1.009 -0.621 0.275 RESID 22 (C): 1.265 -0.376 -0.786 1.485 0.127 0.439 RESID 23 (V): -6.873 0.221 0.964 -0.937 0.317 -0.736 RESID 24 (V): -3.336 0.853 1.281 -1.322 0.199 0.808 RESID 25 (H): -4.123 0.653 1.750 -0.875 3.572 0.345 RESID 26 (Y): -4.936 0.796 -0.847 0.750 3.408 0.826 RESID 27 (T): 2.467 0.059 -0.740 1.174 2.279 -0.010 RESID 28 (G): 1.607 ----- -0.520 2.022 ----- 0.768 RESID 29 (M): 1.460 0.695 -0.033 -0.024 1.105 0.470 RESID 30 (L): -4.484 0.551 0.545 -1.837 -0.971 -0.364 RESID 31 (E): -0.327 -0.190 -0.884 0.550 0.184 0.125 RESID 32 (D): 0.218 -0.277 0.948 -0.868 -1.499 -0.489 RESID 37 (D): -2.953 0.126 0.746 -0.586 0.451 -0.915 RESID 38 (S): 1.071 0.031 0.077 1.428 -0.247 -0.056 RESID 39 (S): 2.650 -0.289 0.523 1.276 -1.856 -0.169 RESID 40 (R): 3.956 -0.591 1.422 0.593 -0.340 -0.138 RESID 41 (D): -1.583 -0.140 -0.361 -0.015 -0.624 -0.906 RESID 42 (R): -1.340 0.027 -0.304 0.657 0.702 -0.816 RESID 49 (M): 2.431 -0.227 1.509 -0.082 -0.941 0.878 RESID 50 (L): 8.065 -0.568 -0.210 3.146 0.192 0.788 RESID 54 (E): -2.178 -0.085 0.153 -0.533 0.725 0.500 RESID 55 (V): -6.406 0.088 -0.244 -2.752 2.222 -0.595 RESID 56 (I): -1.709 -0.234 0.849 1.714 0.046 -0.003 RESID 57 (R): 0.716 0.034 0.861 0.142 0.407 0.263 RESID 58 (G): 2.086 ----- -0.222 0.993 ----- 1.713 RESID 59 (W): -1.538 -0.292 -1.078 1.026 -0.300 0.029 RESID 60 (E): -0.656 -0.320 -0.966 1.104 -0.071 -0.701 RESID 61 (E): -3.487 -0.218 1.067 0.440 0.147 0.236 RESID 62 (G): -1.299 ----- -1.933 1.025 ----- 0.216 RESID 63 (V): -2.022 0.047 -0.136 1.278 -0.359 0.088 RESID 64 (A): -3.484 -0.297 -0.406 0.615 0.236 -0.880 RESID 65 (Q): -3.967 -0.022 -0.295 -0.524 0.442 -0.692 RESID 66 (M): 3.795 -0.014 -2.536 0.812 0.750 0.446 RESID 67 (S): -6.605 0.364 1.923 -1.537 1.128 0.031 RESID 68 (V): -1.760 -0.483 -0.377 2.072 0.701 -0.523 RESID 69 (G): 2.735 ----- 0.145 -0.546 ----- 0.186 RESID 70 (Q): 2.503 -0.728 -0.771 0.952 -0.841 0.667 RESID 71 (R): -1.331 0.795 1.616 -0.763 1.066 0.082 RESID 75 (T): 1.269 0.245 1.607 1.149 -0.464 0.283 RESID 76 (I): 1.310 0.132 -1.346 2.192 2.502 1.322 RESID 77 (S): 1.425 -0.328 -0.710 2.187 -0.771 -0.223 RESID 78 (P): ----- 0.081 3.081 0.721 -1.046 ----- RESID 79 (D): 0.131 -0.171 -0.506 -0.284 -1.664 0.102 RESID 80 (Y): 2.020 -0.132 -2.537 -2.115 -0.817 0.353 RESID 81 (A): 2.732 0.400 -1.487 -2.796 0.182 -0.602 RESID 82 (Y): 7.206 -0.019 0.094 0.550 -3.789 1.701 RESID 83 (G): 1.941 ----- 2.455 1.503 ----- 0.601 RESID 84 (A): ----- -0.966 -0.398 -0.060 0.291 ----- RESID 85 (T): -4.070 -0.189 2.047 1.794 -0.188 -0.044 RESID 86 (G): -2.491 ----- -1.262 0.662 ----- -0.303 RESID 87 (H): 1.713 0.313 -0.940 0.379 1.761 0.812 RESID 88 (P): ----- -0.174 -0.885 1.447 0.088 ----- RESID 89 (G): 0.458 ----- -0.618 0.100 ----- -0.140 RESID 90 (I): -2.809 0.028 -1.502 0.384 2.397 0.553 RESID 91 (I): -0.752 0.216 0.423 -0.718 4.159 0.672 RESID 92 (P): ----- 0.062 ----- ----- -0.279 ----- RESID 93 (P): ----- -0.687 -1.273 0.538 0.766 ----- RESID 94 (H): -0.658 -0.351 0.060 -0.429 0.247 -0.583 RESID 95 (A): 1.326 -0.226 1.588 1.842 -1.272 -0.029 RESID 96 (T): 2.973 0.204 -0.036 0.432 -0.217 0.215 RESID 97 (L): -0.493 0.356 -0.461 -1.065 1.069 -0.478 RESID 98 (V): 2.135 0.676 0.653 -0.972 0.562 0.141 RESID 99 (F): -3.021 0.105 0.108 -0.939 0.083 0.350 RESID 100 (D): 0.063 0.113 1.456 -0.524 -0.874 0.268 RESID 101 (V): 6.034 -0.345 -1.389 1.719 0.643 1.808 RESID 102 (E): 7.165 0.464 0.043 0.182 1.046 1.097 RESID 103 (L): 2.565 0.350 -1.574 -0.344 0.921 -0.149 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 80 Average Difference: -0.107 +/- 3.205 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 98 Average Difference: 0.035 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 86 Average Difference: 0.011 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 86 Average Difference: -0.346 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 76 Average Difference: -0.205 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 80 Average Difference: -0.207 +/- 0.633 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.612 -0.127 RESID -2 (P): C 176.570 176.570 176.993 -0.423 RESID -2 (P): CA 63.243 63.243 63.120 0.123 RESID -2 (P): CB 32.290 32.290 32.073 0.217 RESID -1 (S): N 116.659 116.659 115.375 1.284 RESID -1 (S): HA 4.422 4.422 4.585 -0.163 RESID -1 (S): C 174.384 174.384 173.842 0.542 RESID -1 (S): CA 58.230 58.230 57.479 0.751 RESID -1 (S): CB 63.838 63.838 64.315 -0.477 RESID -1 (S): H 8.542 8.542 7.841 0.701 RESID 0 (M): N 122.115 122.115 122.175 -0.060 RESID 0 (M): HA 4.441 4.441 4.663 -0.222 RESID 0 (M): C 176.182 176.182 176.109 0.073 RESID 0 (M): CA 55.346 55.346 55.470 -0.124 RESID 0 (M): CB 33.248 33.248 35.559 -2.311 RESID 0 (M): H 8.356 8.356 8.479 -0.123 RESID 1 (G): N 110.724 110.724 108.997 1.727 RESID 1 (G): C 172.468 172.468 172.930 -0.462 RESID 1 (G): CA 45.585 45.585 44.884 0.701 RESID 1 (G): H 8.157 8.157 8.337 -0.180 RESID 2 (V): N 117.765 117.765 119.980 -2.215 RESID 2 (V): HA 4.889 4.889 5.145 -0.256 RESID 2 (V): C 173.396 173.396 174.675 -1.279 RESID 2 (V): CA 59.731 59.731 59.860 -0.129 RESID 2 (V): CB 34.600 34.600 33.329 1.271 RESID 2 (V): H 7.471 7.471 7.016 0.455 RESID 3 (Q): N 126.962 126.962 128.512 -1.550 RESID 3 (Q): HA 4.686 4.686 4.607 0.079 RESID 3 (Q): C 174.658 174.658 174.575 0.083 RESID 3 (Q): CA 54.379 54.379 54.853 -0.474 RESID 3 (Q): CB 31.669 31.669 31.309 0.360 RESID 3 (Q): H 8.514 8.514 8.321 0.193 RESID 4 (V): N 125.396 125.396 125.178 0.218 RESID 4 (V): HA 4.520 4.520 4.324 0.196 RESID 4 (V): C 175.411 175.411 175.670 -0.259 RESID 4 (V): CA 61.993 61.993 61.789 0.204 RESID 4 (V): CB 33.355 33.355 33.257 0.098 RESID 4 (V): H 8.823 8.823 8.726 0.097 RESID 5 (E): N 128.706 128.706 127.796 0.910 RESID 5 (E): HA 4.782 4.782 4.660 0.122 RESID 5 (E): C 175.830 175.830 175.661 0.169 RESID 5 (E): CA 54.451 54.451 54.515 -0.064 RESID 5 (E): CB 32.818 32.818 31.419 1.399 RESID 5 (E): H 9.024 9.024 8.670 0.354 RESID 6 (T): N 124.408 124.408 120.283 4.125 RESID 6 (T): HA 3.898 3.898 4.209 -0.311 RESID 6 (T): C 173.675 173.675 174.159 -0.484 RESID 6 (T): CA 66.715 66.715 63.445 3.270 RESID 6 (T): CB 68.934 68.934 69.320 -0.386 RESID 6 (T): H 9.173 9.173 8.648 0.525 RESID 7 (I): N 129.476 129.476 127.605 1.871 RESID 7 (I): HA 4.071 4.071 4.281 -0.210 RESID 7 (I): C 175.768 175.768 176.242 -0.474 RESID 7 (I): CA 63.285 63.285 61.881 1.404 RESID 7 (I): CB 39.659 39.659 39.385 0.275 RESID 7 (I): H 9.329 9.329 9.031 0.298 RESID 8 (S): N 114.774 114.774 115.375 -0.601 RESID 8 (S): HA 4.987 4.987 4.953 0.034 RESID 8 (S): C 171.895 171.895 172.197 -0.302 RESID 8 (S): CA 55.577 55.577 54.858 0.719 RESID 8 (S): CB 64.384 64.384 64.812 -0.428 RESID 8 (S): H 8.300 8.300 7.995 0.305 RESID 9 (P): HA 4.331 4.331 4.598 -0.267 RESID 9 (P): C 177.628 177.628 176.673 0.955 RESID 9 (P): CA 63.646 63.646 62.453 1.193 RESID 9 (P): CB 32.910 32.910 32.822 0.088 RESID 10 (G): N 107.910 107.910 112.362 -4.452 RESID 10 (G): C 174.203 174.203 174.129 0.074 RESID 10 (G): CA 44.176 44.176 45.035 -0.859 RESID 10 (G): H 8.464 8.464 8.115 0.349 RESID 11 (D): N 118.911 118.911 121.403 -2.492 RESID 11 (D): HA 4.289 4.289 4.548 -0.259 RESID 11 (D): C 178.317 178.317 177.357 0.960 RESID 11 (D): CA 54.629 54.629 55.291 -0.662 RESID 11 (D): CB 39.382 39.382 42.096 -2.713 RESID 11 (D): H 8.049 8.049 8.065 -0.016 RESID 12 (G): N 108.262 108.262 107.397 0.865 RESID 12 (G): C 173.279 173.279 174.399 -1.120 RESID 12 (G): CA 46.049 46.049 45.878 0.171 RESID 12 (G): H 8.719 8.719 8.119 0.600 RESID 13 (R): N 117.671 117.671 116.936 0.735 RESID 13 (R): HA 4.709 4.709 4.659 0.050 RESID 13 (R): C 175.038 175.038 174.850 0.188 RESID 13 (R): CA 56.794 56.794 55.730 1.064 RESID 13 (R): CB 34.416 34.416 31.583 2.833 RESID 13 (R): H 8.539 8.539 8.022 0.517 RESID 14 (T): N 125.323 125.323 118.178 7.145 RESID 14 (T): HA 4.205 4.205 4.618 -0.413 RESID 14 (T): C 172.353 172.353 172.841 -0.488 RESID 14 (T): CA 62.060 62.060 61.806 0.254 RESID 14 (T): CB 66.395 66.395 68.974 -2.579 RESID 14 (T): H 10.197 10.197 7.595 2.602 RESID 15 (F): N 124.865 124.865 126.343 -1.478 RESID 15 (F): HA 5.232 5.232 5.207 0.025 RESID 15 (F): C 174.388 174.388 174.752 -0.364 RESID 15 (F): CA 54.495 54.495 55.075 -0.580 RESID 15 (F): CB 39.883 39.883 39.429 0.454 RESID 15 (F): H 8.086 8.086 8.630 -0.544 RESID 19 (G): N 112.901 112.901 113.109 -0.208 RESID 19 (G): C 174.204 174.204 173.400 0.804 RESID 19 (G): CA 44.943 44.943 45.408 -0.466 RESID 19 (G): H 8.682 8.682 8.531 0.151 RESID 20 (Q): N 118.698 118.698 119.775 -1.077 RESID 20 (Q): HA 4.497 4.497 4.687 -0.190 RESID 20 (Q): C 174.974 174.974 174.336 0.638 RESID 20 (Q): CA 56.335 56.335 53.562 2.773 RESID 20 (Q): CB 30.891 30.891 29.785 1.106 RESID 20 (Q): H 8.103 8.103 7.964 0.139 RESID 21 (T): N 119.715 119.715 116.352 3.363 RESID 21 (T): HA 4.457 4.457 5.004 -0.547 RESID 21 (T): C 173.797 173.797 174.477 -0.680 RESID 21 (T): CA 63.067 63.067 62.199 0.868 RESID 21 (T): CB 68.825 68.825 69.477 -0.652 RESID 21 (T): H 8.729 8.729 8.380 0.349 RESID 22 (C): N 126.008 126.008 125.241 0.767 RESID 22 (C): HA 4.269 4.269 4.713 -0.444 RESID 22 (C): C 172.458 172.458 173.462 -1.004 RESID 22 (C): CA 58.011 58.011 57.422 0.589 RESID 22 (C): CB 28.794 28.794 29.273 -0.479 RESID 22 (C): H 8.826 8.826 8.489 0.337 RESID 23 (V): N 123.456 123.456 128.010 -4.554 RESID 23 (V): HA 4.595 4.595 4.318 0.277 RESID 23 (V): C 175.899 175.899 174.912 0.987 RESID 23 (V): CA 61.411 61.411 62.238 -0.827 RESID 23 (V): CB 31.277 31.277 31.245 0.032 RESID 23 (V): H 8.063 8.063 8.891 -0.828 RESID 24 (V): N 118.126 118.126 121.419 -3.293 RESID 24 (V): HA 5.852 5.852 5.006 0.846 RESID 24 (V): C 175.589 175.589 174.329 1.260 RESID 24 (V): CA 57.962 57.962 59.338 -1.376 RESID 24 (V): CB 35.885 35.885 35.675 0.210 RESID 24 (V): H 9.620 9.620 8.787 0.833 RESID 25 (H): N 118.824 118.824 123.072 -4.248 RESID 25 (H): HA 5.865 5.865 5.237 0.628 RESID 25 (H): C 176.663 176.663 174.893 1.770 RESID 25 (H): CA 54.463 54.463 55.349 -0.886 RESID 25 (H): CB 35.454 35.454 31.898 3.556 RESID 25 (H): H 8.579 8.579 8.246 0.333 RESID 26 (Y): N 118.524 118.524 122.902 -4.378 RESID 26 (Y): HA 6.441 6.441 5.632 0.809 RESID 26 (Y): C 173.864 173.864 174.821 -0.957 RESID 26 (Y): CA 55.934 55.934 55.208 0.726 RESID 26 (Y): CB 44.380 44.380 41.222 3.158 RESID 26 (Y): H 9.937 9.937 9.135 0.802 RESID 27 (T): N 117.098 117.098 115.033 2.065 RESID 27 (T): HA 4.482 4.482 4.398 0.084 RESID 27 (T): C 172.648 172.648 173.278 -0.630 RESID 27 (T): CA 63.163 63.163 61.791 1.372 RESID 27 (T): CB 72.324 72.324 70.237 2.087 RESID 27 (T): H 8.716 8.716 8.676 0.040 RESID 28 (G): N 115.590 115.590 113.924 1.666 RESID 28 (G): C 171.083 171.083 171.296 -0.213 RESID 28 (G): CA 45.419 45.419 43.360 2.059 RESID 28 (G): H 9.316 9.316 9.129 0.187 RESID 29 (M): N 125.723 125.723 124.273 1.450 RESID 29 (M): HA 5.251 5.251 4.544 0.707 RESID 29 (M): C 175.508 175.508 175.481 0.027 RESID 29 (M): CA 54.221 54.221 54.153 0.068 RESID 29 (M): CB 37.913 37.913 36.859 1.054 RESID 29 (M): H 9.192 9.192 8.768 0.424 RESID 30 (L): N 119.150 119.150 123.342 -4.192 RESID 30 (L): HA 4.772 4.772 4.242 0.530 RESID 30 (L): C 179.278 179.278 178.703 0.575 RESID 30 (L): CA 54.169 54.169 55.988 -1.819 RESID 30 (L): CB 41.634 41.634 42.603 -0.969 RESID 30 (L): H 8.433 8.433 8.782 -0.349 RESID 31 (E): N 120.636 120.636 120.956 -0.320 RESID 31 (E): HA 3.816 3.816 4.006 -0.190 RESID 31 (E): C 176.568 176.568 177.422 -0.854 RESID 31 (E): CA 59.788 59.788 59.239 0.549 RESID 31 (E): CB 29.883 29.883 29.695 0.188 RESID 31 (E): H 9.110 9.110 9.005 0.105 RESID 32 (D): N 115.429 115.429 115.216 0.213 RESID 32 (D): HA 4.420 4.420 4.697 -0.277 RESID 32 (D): C 177.209 177.209 176.256 0.953 RESID 32 (D): CA 53.556 53.556 54.423 -0.867 RESID 32 (D): CB 40.030 40.030 41.534 -1.504 RESID 32 (D): H 7.826 7.826 8.308 -0.482 RESID 37 (D): N 118.871 118.871 122.086 -3.215 RESID 37 (D): HA 4.827 4.827 4.716 0.111 RESID 37 (D): C 174.807 174.807 173.956 0.851 RESID 37 (D): CA 54.739 54.739 55.483 -0.745 RESID 37 (D): CB 44.386 44.386 43.653 0.733 RESID 37 (D): H 6.765 6.765 7.683 -0.918 RESID 38 (S): N 118.532 118.532 119.102 -0.570 RESID 38 (S): HA 4.581 4.581 4.666 -0.085 RESID 38 (S): C 174.967 174.967 175.013 -0.046 RESID 38 (S): CA 57.033 57.033 55.956 1.077 RESID 38 (S): CB 64.862 64.862 65.341 -0.479 RESID 38 (S): H 8.196 8.196 8.366 -0.170 RESID 39 (S): N 124.920 124.920 122.994 1.926 RESID 39 (S): HA 4.131 4.131 4.416 -0.285 RESID 39 (S): C 177.101 177.101 176.516 0.585 RESID 39 (S): CA 61.690 61.690 60.456 1.234 RESID 39 (S): CB 61.632 61.632 63.420 -1.788 RESID 39 (S): H 7.872 7.872 8.133 -0.261 RESID 40 (R): N 124.309 124.309 120.574 3.735 RESID 40 (R): HA 3.607 3.607 4.295 -0.688 RESID 40 (R): C 179.844 179.844 178.462 1.382 RESID 40 (R): CA 58.859 58.859 58.275 0.584 RESID 40 (R): CB 28.763 28.763 29.138 -0.375 RESID 40 (R): H 7.617 7.617 7.725 -0.108 RESID 41 (D): N 118.394 118.394 120.742 -2.348 RESID 41 (D): HA 4.314 4.314 4.446 -0.132 RESID 41 (D): C 176.750 176.750 177.003 -0.253 RESID 41 (D): CA 56.536 56.536 56.570 -0.034 RESID 41 (D): CB 40.095 40.095 40.804 -0.709 RESID 41 (D): H 7.079 7.079 7.937 -0.858 RESID 42 (R): N 115.037 115.037 116.364 -1.327 RESID 42 (R): HA 4.431 4.431 4.438 -0.007 RESID 42 (R): C 175.430 175.430 175.637 -0.207 RESID 42 (R): CA 56.099 56.099 55.658 0.441 RESID 42 (R): CB 31.577 31.577 30.952 0.625 RESID 42 (R): H 6.859 6.859 7.691 -0.832 RESID 49 (M): N 123.105 123.105 121.163 1.942 RESID 49 (M): HA 4.681 4.681 4.914 -0.233 RESID 49 (M): C 176.492 176.492 174.800 1.692 RESID 49 (M): CA 54.487 54.487 54.584 -0.097 RESID 49 (M): CB 33.755 33.755 34.845 -1.090 RESID 49 (M): H 9.261 9.261 8.686 0.575 RESID 50 (L): N 131.689 131.689 126.091 5.598 RESID 50 (L): HA 4.210 4.210 4.828 -0.618 RESID 50 (L): C 177.825 177.825 177.566 0.259 RESID 50 (L): CA 57.249 57.249 54.700 2.549 RESID 50 (L): CB 41.752 41.752 42.263 -0.511 RESID 50 (L): H 8.633 8.633 7.744 0.889 RESID 54 (E): N 117.417 117.417 119.309 -1.892 RESID 54 (E): HA 4.220 4.220 4.267 -0.047 RESID 54 (E): C 176.221 176.221 176.133 0.088 RESID 54 (E): CA 57.447 57.447 57.786 -0.339 RESID 54 (E): CB 31.200 31.200 30.597 0.603 RESID 54 (E): H 9.389 9.389 8.871 0.518 RESID 55 (V): N 108.426 108.426 113.852 -5.426 RESID 55 (V): HA 4.314 4.314 4.168 0.146 RESID 55 (V): C 175.226 175.226 174.951 0.275 RESID 55 (V): CA 57.461 57.461 59.732 -2.271 RESID 55 (V): CB 35.557 35.557 33.681 1.877 RESID 55 (V): H 6.820 6.820 7.310 -0.490 RESID 56 (I): N 111.618 111.618 113.700 -2.082 RESID 56 (I): HA 3.853 3.853 4.133 -0.280 RESID 56 (I): C 177.344 177.344 176.178 1.166 RESID 56 (I): CA 61.975 61.975 60.245 1.730 RESID 56 (I): CB 38.342 38.342 38.438 -0.097 RESID 56 (I): H 7.404 7.404 7.417 -0.013 RESID 57 (R): N 124.436 124.436 123.614 0.822 RESID 57 (R): HA 4.063 4.063 4.029 0.034 RESID 57 (R): C 179.428 179.428 178.549 0.879 RESID 57 (R): CA 59.838 59.838 59.671 0.167 RESID 57 (R): CB 30.630 30.630 30.206 0.424 RESID 57 (R): H 8.631 8.631 8.468 0.163 RESID 58 (G): N 107.151 107.151 104.959 2.192 RESID 58 (G): C 175.210 175.210 175.412 -0.202 RESID 58 (G): CA 47.621 47.621 46.576 1.045 RESID 58 (G): H 9.688 9.688 7.988 1.700 RESID 59 (W): N 119.956 119.956 121.661 -1.705 RESID 59 (W): HA 4.227 4.227 4.505 -0.278 RESID 59 (W): C 177.529 177.529 178.532 -1.003 RESID 59 (W): CA 59.681 59.681 59.062 0.619 RESID 59 (W): CB 29.092 29.092 29.492 -0.400 RESID 59 (W): H 7.534 7.534 7.549 -0.015 RESID 60 (E): N 118.374 118.374 118.814 -0.440 RESID 60 (E): HA 3.890 3.890 4.219 -0.329 RESID 60 (E): C 178.377 178.377 179.287 -0.910 RESID 60 (E): CA 61.081 61.081 59.902 1.179 RESID 60 (E): CB 29.417 29.417 29.479 -0.062 RESID 60 (E): H 7.275 7.275 7.968 -0.693 RESID 61 (E): N 113.896 113.896 117.641 -3.745 RESID 61 (E): HA 4.149 4.149 4.371 -0.222 RESID 61 (E): C 179.320 179.320 178.292 1.028 RESID 61 (E): CA 58.633 58.633 58.186 0.447 RESID 61 (E): CB 29.872 29.872 29.713 0.159 RESID 61 (E): H 8.390 8.390 8.134 0.256 RESID 62 (G): N 106.899 106.899 108.208 -1.309 RESID 62 (G): C 174.585 174.585 176.404 -1.819 RESID 62 (G): CA 47.194 47.194 46.086 1.108 RESID 62 (G): H 7.932 7.932 7.624 0.308 RESID 63 (V): N 120.730 120.730 122.482 -1.752 RESID 63 (V): HA 3.927 3.927 3.900 0.027 RESID 63 (V): C 177.334 177.334 177.366 -0.032 RESID 63 (V): CA 65.419 65.419 65.028 0.392 RESID 63 (V): CB 31.126 31.126 31.440 -0.314 RESID 63 (V): H 8.688 8.688 8.600 0.088 RESID 64 (A): N 117.132 117.132 120.674 -3.542 RESID 64 (A): HA 4.014 4.014 4.317 -0.303 RESID 64 (A): C 177.759 177.759 178.154 -0.395 RESID 64 (A): CA 54.526 54.526 53.803 0.723 RESID 64 (A): CB 18.715 18.715 18.643 0.072 RESID 64 (A): H 7.160 7.160 8.142 -0.982 RESID 65 (Q): N 112.231 112.231 116.235 -4.004 RESID 65 (Q): HA 4.359 4.359 4.360 -0.001 RESID 65 (Q): C 175.568 175.568 175.856 -0.288 RESID 65 (Q): CA 55.459 55.459 56.078 -0.619 RESID 65 (Q): CB 30.028 30.028 29.548 0.480 RESID 65 (Q): H 7.143 7.143 7.816 -0.673 RESID 66 (M): N 122.412 122.412 117.815 4.597 RESID 66 (M): HA 4.788 4.788 4.830 -0.042 RESID 66 (M): C 172.467 172.467 175.151 -2.684 RESID 66 (M): CA 55.118 55.118 54.418 0.700 RESID 66 (M): CB 35.667 35.667 34.958 0.709 RESID 66 (M): H 7.965 7.965 7.456 0.509 RESID 67 (S): N 107.611 107.611 114.146 -6.535 RESID 67 (S): HA 4.833 4.833 4.480 0.353 RESID 67 (S): C 176.275 176.275 174.345 1.930 RESID 67 (S): CA 54.465 54.465 56.032 -1.567 RESID 67 (S): CB 65.982 65.982 64.914 1.068 RESID 67 (S): H 8.182 8.182 8.136 0.046 RESID 68 (V): N 119.266 119.266 120.952 -1.686 RESID 68 (V): HA 3.105 3.105 3.593 -0.488 RESID 68 (V): C 176.390 176.390 176.791 -0.401 RESID 68 (V): CA 67.074 67.074 64.987 2.087 RESID 68 (V): CB 31.503 31.503 30.850 0.653 RESID 68 (V): H 7.650 7.650 8.220 -0.570 RESID 69 (G): N 116.900 116.900 114.147 2.753 RESID 69 (G): C 173.934 173.934 173.755 0.179 RESID 69 (G): CA 44.407 44.407 44.990 -0.583 RESID 69 (G): H 8.855 8.855 8.672 0.183 RESID 70 (Q): N 123.210 123.210 120.635 2.575 RESID 70 (Q): HA 4.035 4.035 4.758 -0.723 RESID 70 (Q): C 173.663 173.663 174.435 -0.772 RESID 70 (Q): CA 55.788 55.788 54.761 1.028 RESID 70 (Q): CB 30.551 30.551 31.428 -0.877 RESID 70 (Q): H 8.607 8.607 7.913 0.694 RESID 71 (R): N 124.586 124.586 126.180 -1.594 RESID 71 (R): HA 5.660 5.660 4.842 0.818 RESID 71 (R): C 175.582 175.582 173.996 1.586 RESID 71 (R): CA 53.936 53.936 54.697 -0.761 RESID 71 (R): CB 33.739 33.739 32.519 1.220 RESID 71 (R): H 8.802 8.802 8.673 0.129 RESID 75 (T): N 121.856 121.856 121.398 0.458 RESID 75 (T): HA 5.052 5.052 4.730 0.322 RESID 75 (T): C 175.079 175.079 173.766 1.313 RESID 75 (T): CA 63.355 63.355 62.912 0.443 RESID 75 (T): CB 68.790 68.790 69.252 -0.462 RESID 75 (T): H 8.884 8.884 8.845 0.039 RESID 76 (I): N 129.859 129.859 128.192 1.667 RESID 76 (I): HA 4.680 4.680 4.574 0.106 RESID 76 (I): C 173.943 173.943 175.368 -1.425 RESID 76 (I): CA 60.898 60.898 58.536 2.362 RESID 76 (I): CB 41.236 41.236 39.836 1.400 RESID 76 (I): H 9.864 9.864 8.600 1.264 RESID 77 (S): N 123.243 123.243 120.766 2.477 RESID 77 (S): HA 4.732 4.732 5.061 -0.329 RESID 77 (S): C 173.647 173.647 174.012 -0.365 RESID 77 (S): CA 57.726 57.726 55.376 2.350 RESID 77 (S): CB 62.763 62.763 63.596 -0.833 RESID 77 (S): H 8.612 8.612 8.636 -0.024 RESID 78 (P): HA 4.488 4.488 4.376 0.112 RESID 78 (P): C 180.133 180.133 177.259 2.874 RESID 78 (P): CA 65.828 65.828 65.062 0.766 RESID 78 (P): CB 30.995 30.995 32.222 -1.227 RESID 79 (D): N 115.934 115.934 115.937 -0.003 RESID 79 (D): HA 4.390 4.390 4.570 -0.180 RESID 79 (D): C 176.810 176.810 177.385 -0.575 RESID 79 (D): CA 56.159 56.159 56.528 -0.369 RESID 79 (D): CB 39.361 39.361 41.022 -1.661 RESID 79 (D): H 8.799 8.799 8.698 0.101 RESID 80 (Y): N 120.969 120.969 118.886 2.083 RESID 80 (Y): HA 4.377 4.377 4.530 -0.153 RESID 80 (Y): C 173.332 173.332 175.900 -2.568 RESID 80 (Y): CA 57.597 57.597 59.526 -1.929 RESID 80 (Y): CB 38.903 38.903 39.748 -0.845 RESID 80 (Y): H 8.116 8.116 7.782 0.334 RESID 81 (A): N 125.669 125.669 123.052 2.617 RESID 81 (A): HA 4.421 4.421 4.037 0.384 RESID 81 (A): C 175.888 175.888 177.351 -1.463 RESID 81 (A): CA 51.701 51.701 54.564 -2.863 RESID 81 (A): CB 19.334 19.334 19.170 0.164 RESID 81 (A): H 7.801 7.801 8.387 -0.586 RESID 82 (Y): N 122.080 122.080 114.969 7.111 RESID 82 (Y): HA 4.566 4.566 4.609 -0.043 RESID 82 (Y): C 176.653 176.653 176.122 0.531 RESID 82 (Y): CA 58.865 58.865 58.285 0.580 RESID 82 (Y): CB 37.995 37.995 41.961 -3.966 RESID 82 (Y): H 9.321 9.321 7.614 1.707 RESID 83 (G): N 108.394 108.394 106.419 1.975 RESID 83 (G): C 175.214 175.214 172.977 2.237 RESID 83 (G): CA 46.827 46.827 45.055 1.772 RESID 83 (G): H 8.535 8.535 7.903 0.632 RESID 84 (A): HA 3.273 3.273 4.248 -0.975 RESID 84 (A): C 177.536 177.536 177.730 -0.194 RESID 84 (A): CA 53.514 53.514 53.591 -0.077 RESID 84 (A): CB 19.318 19.318 19.096 0.222 RESID 85 (T): N 109.341 109.341 113.373 -4.032 RESID 85 (T): HA 4.038 4.038 4.238 -0.200 RESID 85 (T): C 177.149 177.149 175.456 1.693 RESID 85 (T): CA 64.040 64.040 62.529 1.511 RESID 85 (T): CB 69.466 69.466 69.572 -0.106 RESID 85 (T): H 7.927 7.927 7.991 -0.064 RESID 86 (G): N 106.961 106.961 109.230 -2.269 RESID 86 (G): C 171.567 171.567 173.009 -1.442 RESID 86 (G): CA 45.151 45.151 44.600 0.551 RESID 86 (G): H 7.341 7.341 7.721 -0.380 RESID 87 (H): N 121.870 121.870 120.398 1.472 RESID 87 (H): HA 4.967 4.967 4.666 0.301 RESID 87 (H): C 172.750 172.750 173.656 -0.906 RESID 87 (H): CA 53.029 53.029 52.642 0.387 RESID 87 (H): CB 32.349 32.349 30.674 1.675 RESID 87 (H): H 8.799 8.799 8.054 0.745 RESID 88 (P): HA 4.132 4.132 4.300 -0.168 RESID 88 (P): C 176.585 176.585 177.404 -0.819 RESID 88 (P): CA 65.123 65.123 63.664 1.459 RESID 88 (P): CB 31.851 31.851 31.701 0.150 RESID 89 (G): N 113.445 113.445 113.273 0.172 RESID 89 (G): C 174.030 174.030 174.720 -0.690 RESID 89 (G): CA 45.251 45.251 45.140 0.111 RESID 89 (G): H 8.571 8.571 8.701 -0.130 RESID 90 (I): N 118.128 118.128 121.100 -2.972 RESID 90 (I): HA 4.252 4.252 4.217 0.035 RESID 90 (I): C 174.403 174.403 175.908 -1.505 RESID 90 (I): CA 62.855 62.855 62.534 0.321 RESID 90 (I): CB 41.565 41.565 39.030 2.535 RESID 90 (I): H 8.103 8.103 7.619 0.484 RESID 91 (I): N 119.444 119.444 120.388 -0.944 RESID 91 (I): HA 4.506 4.506 4.336 0.170 RESID 91 (I): C 174.345 174.345 173.833 0.512 RESID 91 (I): CA 56.335 56.335 56.999 -0.664 RESID 91 (I): CB 40.719 40.719 36.717 4.002 RESID 91 (I): H 8.241 8.241 7.544 0.697 RESID 92 (P): HA 4.717 4.717 4.692 0.025 RESID 92 (P): CB 31.011 31.011 31.386 -0.375 RESID 93 (P): HA 3.617 3.617 4.339 -0.722 RESID 93 (P): C 175.714 175.714 176.665 -0.951 RESID 93 (P): CA 63.618 63.618 63.221 0.397 RESID 93 (P): CB 33.171 33.171 32.446 0.725 RESID 94 (H): N 115.851 115.851 115.419 0.432 RESID 94 (H): HA 3.804 3.804 4.234 -0.430 RESID 94 (H): C 173.821 173.821 173.850 -0.029 RESID 94 (H): CA 57.145 57.145 57.139 0.006 RESID 94 (H): CB 27.977 27.977 28.068 -0.091 RESID 94 (H): H 7.934 7.934 8.284 -0.350 RESID 95 (A): N 122.072 122.072 120.941 1.131 RESID 95 (A): HA 4.459 4.459 4.647 -0.188 RESID 95 (A): C 177.246 177.246 175.541 1.705 RESID 95 (A): CA 52.728 52.728 50.863 1.865 RESID 95 (A): CB 20.567 20.567 21.822 -1.255 RESID 95 (A): H 7.706 7.706 7.748 -0.042 RESID 96 (T): N 122.875 122.875 119.036 3.839 RESID 96 (T): HA 4.650 4.650 4.522 0.128 RESID 96 (T): C 173.818 173.818 173.960 -0.142 RESID 96 (T): CA 63.778 63.778 63.572 0.206 RESID 96 (T): CB 69.588 69.588 69.666 -0.078 RESID 96 (T): H 8.448 8.448 8.242 0.206 RESID 97 (L): N 124.809 124.809 124.864 -0.055 RESID 97 (L): HA 5.110 5.110 4.670 0.440 RESID 97 (L): C 175.041 175.041 175.328 -0.287 RESID 97 (L): CA 52.832 52.832 54.087 -1.255 RESID 97 (L): CB 46.391 46.391 45.219 1.172 RESID 97 (L): H 8.725 8.725 9.048 -0.323 RESID 98 (V): N 121.081 121.081 119.043 2.038 RESID 98 (V): HA 5.215 5.215 4.513 0.702 RESID 98 (V): C 175.150 175.150 174.404 0.746 RESID 98 (V): CA 60.662 60.662 61.591 -0.929 RESID 98 (V): CB 34.355 34.355 33.848 0.507 RESID 98 (V): H 8.692 8.692 8.709 -0.017 RESID 99 (F): N 123.638 123.638 126.138 -2.500 RESID 99 (F): HA 5.754 5.754 5.585 0.169 RESID 99 (F): C 174.328 174.328 174.124 0.204 RESID 99 (F): CA 55.196 55.196 56.485 -1.289 RESID 99 (F): CB 43.396 43.396 43.716 -0.320 RESID 99 (F): H 9.724 9.724 9.250 0.474 RESID 100 (D): N 124.358 124.358 124.663 -0.305 RESID 100 (D): HA 5.164 5.164 5.062 0.102 RESID 100 (D): C 176.946 176.946 175.379 1.567 RESID 100 (D): CA 52.778 52.778 53.160 -0.382 RESID 100 (D): CB 42.320 42.320 43.111 -0.791 RESID 100 (D): H 8.775 8.775 8.582 0.193 RESID 101 (V): N 126.428 126.428 119.840 6.588 RESID 101 (V): HA 5.057 5.057 5.463 -0.406 RESID 101 (V): C 172.620 172.620 174.100 -1.480 RESID 101 (V): CA 61.041 61.041 59.203 1.838 RESID 101 (V): CB 35.481 35.481 34.362 1.119 RESID 101 (V): H 9.513 9.513 7.717 1.796 RESID 102 (E): N 128.393 128.393 120.566 7.827 RESID 102 (E): HA 5.392 5.392 4.905 0.487 RESID 102 (E): C 175.174 175.174 175.062 0.112 RESID 102 (E): CA 53.979 53.979 53.755 0.224 RESID 102 (E): CB 33.852 33.852 32.715 1.137 RESID 102 (E): H 9.285 9.285 8.221 1.064 RESID 103 (L): N 128.290 128.290 125.659 2.631 RESID 103 (L): HA 4.671 4.671 4.327 0.344 RESID 103 (L): C 174.266 174.266 175.841 -1.575 RESID 103 (L): CA 54.356 54.356 54.705 -0.348 RESID 103 (L): CB 41.465 41.465 40.533 0.932 RESID 103 (L): H 8.613 8.613 8.767 -0.154 N HA C CA CB H RESID -1 (S): 1.284 -0.163 0.542 0.751 -0.477 0.701 RESID 0 (M): -0.060 -0.222 0.073 -0.124 -2.311 -0.123 RESID 1 (G): 1.727 ----- -0.462 0.701 ----- -0.180 RESID 2 (V): -2.215 -0.256 -1.279 -0.129 1.271 0.455 RESID 3 (Q): -1.550 0.079 0.083 -0.474 0.360 0.193 RESID 4 (V): 0.218 0.196 -0.259 0.204 0.098 0.097 RESID 5 (E): 0.910 0.122 0.169 -0.064 1.399 0.354 RESID 6 (T): 4.125 -0.311 -0.484 3.270 -0.386 0.525 RESID 7 (I): 1.871 -0.210 -0.474 1.404 0.275 0.298 RESID 8 (S): -0.601 0.034 -0.302 0.719 -0.428 0.305 RESID 9 (P): ----- -0.267 0.955 1.193 0.088 ----- RESID 10 (G): -4.452 ----- 0.074 -0.859 ----- 0.349 RESID 11 (D): -2.492 -0.259 0.960 -0.662 -2.713 -0.016 RESID 12 (G): 0.865 ----- -1.120 0.171 ----- 0.600 RESID 13 (R): 0.735 0.050 0.188 1.064 2.833 0.517 RESID 14 (T): 7.145 -0.413 -0.488 0.254 -2.579 2.602 RESID 15 (F): -1.478 0.025 -0.364 -0.580 0.454 -0.544 RESID 19 (G): -0.208 ----- 0.804 -0.466 ----- 0.151 RESID 20 (Q): -1.077 -0.190 0.638 2.773 1.106 0.139 RESID 21 (T): 3.363 -0.547 -0.680 0.868 -0.652 0.349 RESID 22 (C): 0.767 -0.444 -1.004 0.589 -0.479 0.337 RESID 23 (V): -4.554 0.277 0.987 -0.827 0.032 -0.828 RESID 24 (V): -3.293 0.846 1.260 -1.376 0.210 0.833 RESID 25 (H): -4.248 0.628 1.770 -0.886 3.556 0.333 RESID 26 (Y): -4.378 0.809 -0.957 0.726 3.158 0.802 RESID 27 (T): 2.065 0.084 -0.630 1.372 2.087 0.040 RESID 28 (G): 1.666 ----- -0.213 2.059 ----- 0.187 RESID 29 (M): 1.450 0.707 0.027 0.068 1.054 0.424 RESID 30 (L): -4.192 0.530 0.575 -1.819 -0.969 -0.349 RESID 31 (E): -0.320 -0.190 -0.854 0.549 0.188 0.105 RESID 32 (D): 0.213 -0.277 0.953 -0.867 -1.504 -0.482 RESID 37 (D): -3.215 0.111 0.851 -0.745 0.733 -0.918 RESID 38 (S): -0.570 -0.085 -0.046 1.077 -0.479 -0.170 RESID 39 (S): 1.926 -0.285 0.585 1.234 -1.788 -0.261 RESID 40 (R): 3.735 -0.688 1.382 0.584 -0.375 -0.108 RESID 41 (D): -2.348 -0.132 -0.253 -0.034 -0.709 -0.858 RESID 42 (R): -1.327 -0.007 -0.207 0.441 0.625 -0.832 RESID 49 (M): 1.942 -0.233 1.692 -0.097 -1.090 0.575 RESID 50 (L): 5.598 -0.618 0.259 2.549 -0.511 0.889 RESID 54 (E): -1.892 -0.047 0.088 -0.339 0.603 0.518 RESID 55 (V): -5.426 0.146 0.275 -2.271 1.877 -0.490 RESID 56 (I): -2.082 -0.280 1.166 1.730 -0.097 -0.013 RESID 57 (R): 0.822 0.034 0.879 0.167 0.424 0.163 RESID 58 (G): 2.192 ----- -0.202 1.045 ----- 1.700 RESID 59 (W): -1.705 -0.278 -1.003 0.619 -0.400 -0.015 RESID 60 (E): -0.440 -0.329 -0.910 1.179 -0.062 -0.693 RESID 61 (E): -3.745 -0.222 1.028 0.447 0.159 0.256 RESID 62 (G): -1.309 ----- -1.819 1.108 ----- 0.308 RESID 63 (V): -1.752 0.027 -0.032 0.392 -0.314 0.088 RESID 64 (A): -3.542 -0.303 -0.395 0.723 0.072 -0.982 RESID 65 (Q): -4.004 -0.001 -0.288 -0.619 0.480 -0.673 RESID 66 (M): 4.597 -0.042 -2.684 0.700 0.709 0.509 RESID 67 (S): -6.535 0.353 1.930 -1.567 1.068 0.046 RESID 68 (V): -1.686 -0.488 -0.401 2.087 0.653 -0.570 RESID 69 (G): 2.753 ----- 0.179 -0.583 ----- 0.183 RESID 70 (Q): 2.575 -0.723 -0.772 1.028 -0.877 0.694 RESID 71 (R): -1.594 0.818 1.586 -0.761 1.220 0.129 RESID 75 (T): 0.458 0.322 1.313 0.443 -0.462 0.039 RESID 76 (I): 1.667 0.106 -1.425 2.362 1.400 1.264 RESID 77 (S): 2.477 -0.329 -0.365 2.350 -0.833 -0.024 RESID 78 (P): ----- 0.112 2.874 0.766 -1.227 ----- RESID 79 (D): -0.003 -0.180 -0.575 -0.369 -1.661 0.101 RESID 80 (Y): 2.083 -0.153 -2.568 -1.929 -0.845 0.334 RESID 81 (A): 2.617 0.384 -1.463 -2.863 0.164 -0.586 RESID 82 (Y): 7.111 -0.043 0.531 0.580 -3.966 1.707 RESID 83 (G): 1.975 ----- 2.237 1.772 ----- 0.632 RESID 84 (A): ----- -0.975 -0.194 -0.077 0.222 ----- RESID 85 (T): -4.032 -0.200 1.693 1.511 -0.106 -0.064 RESID 86 (G): -2.269 ----- -1.442 0.551 ----- -0.380 RESID 87 (H): 1.472 0.301 -0.906 0.387 1.675 0.745 RESID 88 (P): ----- -0.168 -0.819 1.459 0.150 ----- RESID 89 (G): 0.172 ----- -0.690 0.111 ----- -0.130 RESID 90 (I): -2.972 0.035 -1.505 0.321 2.535 0.484 RESID 91 (I): -0.944 0.170 0.512 -0.664 4.002 0.697 RESID 92 (P): ----- 0.025 ----- ----- -0.375 ----- RESID 93 (P): ----- -0.722 -0.951 0.397 0.725 ----- RESID 94 (H): 0.432 -0.430 -0.029 0.006 -0.091 -0.350 RESID 95 (A): 1.131 -0.188 1.705 1.865 -1.255 -0.042 RESID 96 (T): 3.839 0.128 -0.142 0.206 -0.078 0.206 RESID 97 (L): -0.055 0.440 -0.287 -1.255 1.172 -0.323 RESID 98 (V): 2.038 0.702 0.746 -0.929 0.507 -0.017 RESID 99 (F): -2.500 0.169 0.204 -1.289 -0.320 0.474 RESID 100 (D): -0.305 0.102 1.567 -0.382 -0.791 0.193 RESID 101 (V): 6.588 -0.406 -1.480 1.838 1.119 1.796 RESID 102 (E): 7.827 0.487 0.112 0.224 1.137 1.064 RESID 103 (L): 2.631 0.344 -1.575 -0.348 0.932 -0.154 DATA CS_STAT_INFO N RMS: 2.993 ppm Count: 80 Average Difference: -0.096 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 98 Average Difference: 0.050 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 86 Average Difference: -0.000 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 86 Average Difference: -0.312 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 76 Average Difference: -0.152 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 80 Average Difference: -0.191 +/- 0.627 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.652 -0.167 RESID -2 (P): C 176.570 176.570 175.835 0.735 RESID -2 (P): CA 63.243 63.243 62.794 0.449 RESID -2 (P): CB 32.290 32.290 32.332 -0.042 RESID -1 (S): N 116.659 116.659 118.928 -2.269 RESID -1 (S): HA 4.422 4.422 4.658 -0.236 RESID -1 (S): C 174.384 174.384 174.789 -0.405 RESID -1 (S): CA 58.230 58.230 57.516 0.714 RESID -1 (S): CB 63.838 63.838 65.320 -1.482 RESID -1 (S): H 8.542 8.542 8.225 0.317 RESID 0 (M): N 122.115 122.115 119.706 2.409 RESID 0 (M): HA 4.441 4.441 4.114 0.327 RESID 0 (M): C 176.182 176.182 176.795 -0.613 RESID 0 (M): CA 55.346 55.346 57.349 -2.002 RESID 0 (M): CB 33.248 33.248 31.500 1.748 RESID 0 (M): H 8.356 8.356 9.223 -0.867 RESID 1 (G): N 110.724 110.724 105.273 5.451 RESID 1 (G): C 172.468 172.468 172.810 -0.342 RESID 1 (G): CA 45.585 45.585 44.612 0.973 RESID 1 (G): H 8.157 8.157 8.275 -0.118 RESID 2 (V): N 117.765 117.765 121.917 -4.152 RESID 2 (V): HA 4.889 4.889 5.134 -0.245 RESID 2 (V): C 173.396 173.396 174.508 -1.112 RESID 2 (V): CA 59.731 59.731 59.649 0.082 RESID 2 (V): CB 34.600 34.600 33.342 1.258 RESID 2 (V): H 7.471 7.471 7.529 -0.058 RESID 3 (Q): N 126.962 126.962 128.657 -1.695 RESID 3 (Q): HA 4.686 4.686 4.612 0.074 RESID 3 (Q): C 174.658 174.658 174.068 0.590 RESID 3 (Q): CA 54.379 54.379 54.694 -0.314 RESID 3 (Q): CB 31.669 31.669 31.252 0.417 RESID 3 (Q): H 8.514 8.514 8.094 0.420 RESID 4 (V): N 125.396 125.396 123.599 1.797 RESID 4 (V): HA 4.520 4.520 4.355 0.165 RESID 4 (V): C 175.411 175.411 174.697 0.714 RESID 4 (V): CA 61.993 61.993 60.884 1.109 RESID 4 (V): CB 33.355 33.355 33.978 -0.623 RESID 4 (V): H 8.823 8.823 8.590 0.233 RESID 5 (E): N 128.706 128.706 127.944 0.762 RESID 5 (E): HA 4.782 4.782 4.656 0.126 RESID 5 (E): C 175.830 175.830 175.429 0.401 RESID 5 (E): CA 54.451 54.451 54.495 -0.043 RESID 5 (E): CB 32.818 32.818 31.619 1.199 RESID 5 (E): H 9.024 9.024 8.558 0.466 RESID 6 (T): N 124.408 124.408 120.166 4.242 RESID 6 (T): HA 3.898 3.898 4.211 -0.313 RESID 6 (T): C 173.675 173.675 174.166 -0.491 RESID 6 (T): CA 66.715 66.715 63.472 3.243 RESID 6 (T): CB 68.934 68.934 69.316 -0.382 RESID 6 (T): H 9.173 9.173 8.639 0.534 RESID 7 (I): N 129.476 129.476 127.196 2.280 RESID 7 (I): HA 4.071 4.071 4.315 -0.244 RESID 7 (I): C 175.768 175.768 176.291 -0.523 RESID 7 (I): CA 63.285 63.285 61.865 1.420 RESID 7 (I): CB 39.659 39.659 39.474 0.185 RESID 7 (I): H 9.329 9.329 9.082 0.247 RESID 8 (S): N 114.774 114.774 115.725 -0.951 RESID 8 (S): HA 4.987 4.987 4.960 0.027 RESID 8 (S): C 171.895 171.895 172.142 -0.247 RESID 8 (S): CA 55.577 55.577 54.969 0.608 RESID 8 (S): CB 64.384 64.384 64.749 -0.365 RESID 8 (S): H 8.300 8.300 8.061 0.239 RESID 9 (P): HA 4.331 4.331 4.607 -0.276 RESID 9 (P): C 177.628 177.628 176.607 1.021 RESID 9 (P): CA 63.646 63.646 62.530 1.116 RESID 9 (P): CB 32.910 32.910 32.378 0.532 RESID 10 (G): N 107.910 107.910 112.307 -4.397 RESID 10 (G): C 174.203 174.203 174.102 0.101 RESID 10 (G): CA 44.176 44.176 45.048 -0.872 RESID 10 (G): H 8.464 8.464 8.128 0.336 RESID 11 (D): N 118.911 118.911 120.948 -2.037 RESID 11 (D): HA 4.289 4.289 4.637 -0.348 RESID 11 (D): C 178.317 178.317 177.369 0.948 RESID 11 (D): CA 54.629 54.629 55.837 -1.208 RESID 11 (D): CB 39.382 39.382 42.195 -2.813 RESID 11 (D): H 8.049 8.049 8.090 -0.041 RESID 12 (G): N 108.262 108.262 106.761 1.501 RESID 12 (G): C 173.279 173.279 174.208 -0.929 RESID 12 (G): CA 46.049 46.049 46.386 -0.337 RESID 12 (G): H 8.719 8.719 8.161 0.558 RESID 13 (R): N 117.671 117.671 116.707 0.964 RESID 13 (R): HA 4.709 4.709 4.645 0.064 RESID 13 (R): C 175.038 175.038 175.046 -0.008 RESID 13 (R): CA 56.794 56.794 55.666 1.128 RESID 13 (R): CB 34.416 34.416 31.485 2.931 RESID 13 (R): H 8.539 8.539 8.030 0.509 RESID 14 (T): N 125.323 125.323 118.445 6.878 RESID 14 (T): HA 4.205 4.205 4.583 -0.378 RESID 14 (T): C 172.353 172.353 172.923 -0.570 RESID 14 (T): CA 62.060 62.060 61.029 1.031 RESID 14 (T): CB 66.395 66.395 69.344 -2.949 RESID 14 (T): H 10.197 10.197 7.579 2.618 RESID 15 (F): N 124.865 124.865 126.150 -1.285 RESID 15 (F): HA 5.232 5.232 5.071 0.161 RESID 15 (F): C 174.388 174.388 174.763 -0.375 RESID 15 (F): CA 54.495 54.495 54.939 -0.444 RESID 15 (F): CB 39.883 39.883 39.183 0.700 RESID 15 (F): H 8.086 8.086 8.734 -0.648 RESID 19 (G): N 112.901 112.901 112.557 0.344 RESID 19 (G): C 174.204 174.204 173.321 0.883 RESID 19 (G): CA 44.943 44.943 44.906 0.037 RESID 19 (G): H 8.682 8.682 8.385 0.297 RESID 20 (Q): N 118.698 118.698 120.158 -1.460 RESID 20 (Q): HA 4.497 4.497 4.577 -0.080 RESID 20 (Q): C 174.974 174.974 174.835 0.139 RESID 20 (Q): CA 56.335 56.335 54.442 1.893 RESID 20 (Q): CB 30.891 30.891 29.902 0.989 RESID 20 (Q): H 8.103 8.103 8.121 -0.018 RESID 21 (T): N 119.715 119.715 115.729 3.986 RESID 21 (T): HA 4.457 4.457 4.676 -0.219 RESID 21 (T): C 173.797 173.797 174.250 -0.453 RESID 21 (T): CA 63.067 63.067 61.954 1.113 RESID 21 (T): CB 68.825 68.825 69.488 -0.663 RESID 21 (T): H 8.729 8.729 8.435 0.294 RESID 22 (C): N 126.008 126.008 124.239 1.769 RESID 22 (C): HA 4.269 4.269 4.668 -0.399 RESID 22 (C): C 172.458 172.458 173.437 -0.979 RESID 22 (C): CA 58.011 58.011 57.034 0.977 RESID 22 (C): CB 28.794 28.794 28.671 0.123 RESID 22 (C): H 8.826 8.826 8.408 0.418 RESID 23 (V): N 123.456 123.456 130.658 -7.202 RESID 23 (V): HA 4.595 4.595 4.350 0.245 RESID 23 (V): C 175.899 175.899 174.698 1.201 RESID 23 (V): CA 61.411 61.411 62.620 -1.209 RESID 23 (V): CB 31.277 31.277 31.476 -0.199 RESID 23 (V): H 8.063 8.063 8.767 -0.704 RESID 24 (V): N 118.126 118.126 121.229 -3.103 RESID 24 (V): HA 5.852 5.852 4.996 0.856 RESID 24 (V): C 175.589 175.589 174.247 1.342 RESID 24 (V): CA 57.962 57.962 59.306 -1.344 RESID 24 (V): CB 35.885 35.885 35.627 0.258 RESID 24 (V): H 9.620 9.620 8.815 0.805 RESID 25 (H): N 118.824 118.824 123.200 -4.376 RESID 25 (H): HA 5.865 5.865 5.076 0.789 RESID 25 (H): C 176.663 176.663 174.766 1.897 RESID 25 (H): CA 54.463 54.463 55.536 -1.073 RESID 25 (H): CB 35.454 35.454 31.672 3.782 RESID 25 (H): H 8.579 8.579 8.288 0.291 RESID 26 (Y): N 118.524 118.524 123.360 -4.836 RESID 26 (Y): HA 6.441 6.441 5.647 0.794 RESID 26 (Y): C 173.864 173.864 174.679 -0.815 RESID 26 (Y): CA 55.934 55.934 55.146 0.788 RESID 26 (Y): CB 44.380 44.380 40.922 3.458 RESID 26 (Y): H 9.937 9.937 9.090 0.847 RESID 27 (T): N 117.098 117.098 115.329 1.769 RESID 27 (T): HA 4.482 4.482 4.678 -0.196 RESID 27 (T): C 172.648 172.648 173.668 -1.020 RESID 27 (T): CA 63.163 63.163 61.793 1.370 RESID 27 (T): CB 72.324 72.324 70.371 1.953 RESID 27 (T): H 8.716 8.716 8.715 0.001 RESID 28 (G): N 115.590 115.590 113.720 1.870 RESID 28 (G): C 171.083 171.083 171.425 -0.342 RESID 28 (G): CA 45.419 45.419 43.195 2.224 RESID 28 (G): H 9.316 9.316 9.208 0.108 RESID 29 (M): N 125.723 125.723 124.492 1.231 RESID 29 (M): HA 5.251 5.251 4.597 0.654 RESID 29 (M): C 175.508 175.508 175.578 -0.070 RESID 29 (M): CA 54.221 54.221 54.161 0.060 RESID 29 (M): CB 37.913 37.913 36.638 1.276 RESID 29 (M): H 9.192 9.192 8.788 0.404 RESID 30 (L): N 119.150 119.150 123.737 -4.587 RESID 30 (L): HA 4.772 4.772 4.245 0.527 RESID 30 (L): C 179.278 179.278 178.703 0.575 RESID 30 (L): CA 54.169 54.169 55.955 -1.786 RESID 30 (L): CB 41.634 41.634 42.615 -0.981 RESID 30 (L): H 8.433 8.433 8.824 -0.391 RESID 31 (E): N 120.636 120.636 120.860 -0.224 RESID 31 (E): HA 3.816 3.816 3.992 -0.176 RESID 31 (E): C 176.568 176.568 177.500 -0.932 RESID 31 (E): CA 59.788 59.788 59.288 0.500 RESID 31 (E): CB 29.883 29.883 29.714 0.169 RESID 31 (E): H 9.110 9.110 9.062 0.048 RESID 32 (D): N 115.429 115.429 115.227 0.202 RESID 32 (D): HA 4.420 4.420 4.707 -0.287 RESID 32 (D): C 177.209 177.209 175.974 1.235 RESID 32 (D): CA 53.556 53.556 54.084 -0.528 RESID 32 (D): CB 40.030 40.030 41.516 -1.486 RESID 32 (D): H 7.826 7.826 8.181 -0.355 RESID 37 (D): N 118.871 118.871 122.053 -3.182 RESID 37 (D): HA 4.827 4.827 5.000 -0.173 RESID 37 (D): C 174.807 174.807 173.949 0.858 RESID 37 (D): CA 54.739 54.739 54.815 -0.076 RESID 37 (D): CB 44.386 44.386 45.682 -1.296 RESID 37 (D): H 6.765 6.765 7.712 -0.947 RESID 38 (S): N 118.532 118.532 118.820 -0.288 RESID 38 (S): HA 4.581 4.581 4.868 -0.287 RESID 38 (S): C 174.967 174.967 175.214 -0.247 RESID 38 (S): CA 57.033 57.033 57.006 0.027 RESID 38 (S): CB 64.862 64.862 64.942 -0.080 RESID 38 (S): H 8.196 8.196 8.412 -0.216 RESID 39 (S): N 124.920 124.920 121.372 3.548 RESID 39 (S): HA 4.131 4.131 4.407 -0.276 RESID 39 (S): C 177.101 177.101 176.522 0.579 RESID 39 (S): CA 61.690 61.690 60.676 1.014 RESID 39 (S): CB 61.632 61.632 63.373 -1.741 RESID 39 (S): H 7.872 7.872 7.926 -0.054 RESID 40 (R): N 124.309 124.309 120.894 3.415 RESID 40 (R): HA 3.607 3.607 4.316 -0.709 RESID 40 (R): C 179.844 179.844 178.257 1.587 RESID 40 (R): CA 58.859 58.859 58.598 0.261 RESID 40 (R): CB 28.763 28.763 29.629 -0.866 RESID 40 (R): H 7.617 7.617 7.898 -0.281 RESID 41 (D): N 118.394 118.394 120.493 -2.099 RESID 41 (D): HA 4.314 4.314 4.462 -0.148 RESID 41 (D): C 176.750 176.750 177.162 -0.412 RESID 41 (D): CA 56.536 56.536 56.967 -0.431 RESID 41 (D): CB 40.095 40.095 40.361 -0.266 RESID 41 (D): H 7.079 7.079 8.543 -1.464 RESID 42 (R): N 115.037 115.037 117.220 -2.183 RESID 42 (R): HA 4.431 4.431 4.429 0.002 RESID 42 (R): C 175.430 175.430 175.690 -0.260 RESID 42 (R): CA 56.099 56.099 55.818 0.281 RESID 42 (R): CB 31.577 31.577 30.575 1.002 RESID 42 (R): H 6.859 6.859 7.837 -0.978 RESID 49 (M): N 123.105 123.105 120.178 2.927 RESID 49 (M): HA 4.681 4.681 5.037 -0.356 RESID 49 (M): C 176.492 176.492 175.337 1.155 RESID 49 (M): CA 54.487 54.487 54.273 0.214 RESID 49 (M): CB 33.755 33.755 34.566 -0.811 RESID 49 (M): H 9.261 9.261 8.662 0.599 RESID 50 (L): N 131.689 131.689 124.099 7.590 RESID 50 (L): HA 4.210 4.210 4.705 -0.495 RESID 50 (L): C 177.825 177.825 178.127 -0.302 RESID 50 (L): CA 57.249 57.249 54.297 2.952 RESID 50 (L): CB 41.752 41.752 41.702 0.050 RESID 50 (L): H 8.633 8.633 7.827 0.806 RESID 54 (E): N 117.417 117.417 119.766 -2.349 RESID 54 (E): HA 4.220 4.220 4.269 -0.049 RESID 54 (E): C 176.221 176.221 175.961 0.260 RESID 54 (E): CA 57.447 57.447 57.766 -0.319 RESID 54 (E): CB 31.200 31.200 30.405 0.795 RESID 54 (E): H 9.389 9.389 8.817 0.572 RESID 55 (V): N 108.426 108.426 113.644 -5.218 RESID 55 (V): HA 4.314 4.314 4.250 0.064 RESID 55 (V): C 175.226 175.226 174.809 0.417 RESID 55 (V): CA 57.461 57.461 59.630 -2.169 RESID 55 (V): CB 35.557 35.557 34.142 1.415 RESID 55 (V): H 6.820 6.820 7.328 -0.508 RESID 56 (I): N 111.618 111.618 113.956 -2.338 RESID 56 (I): HA 3.853 3.853 4.055 -0.202 RESID 56 (I): C 177.344 177.344 176.335 1.009 RESID 56 (I): CA 61.975 61.975 60.527 1.448 RESID 56 (I): CB 38.342 38.342 38.253 0.089 RESID 56 (I): H 7.404 7.404 7.478 -0.074 RESID 57 (R): N 124.436 124.436 123.740 0.696 RESID 57 (R): HA 4.063 4.063 4.018 0.045 RESID 57 (R): C 179.428 179.428 178.543 0.885 RESID 57 (R): CA 59.838 59.838 59.659 0.179 RESID 57 (R): CB 30.630 30.630 30.199 0.431 RESID 57 (R): H 8.631 8.631 8.404 0.227 RESID 58 (G): N 107.151 107.151 105.092 2.059 RESID 58 (G): C 175.210 175.210 175.453 -0.243 RESID 58 (G): CA 47.621 47.621 46.657 0.964 RESID 58 (G): H 9.688 9.688 7.987 1.701 RESID 59 (W): N 119.956 119.956 121.432 -1.476 RESID 59 (W): HA 4.227 4.227 4.527 -0.300 RESID 59 (W): C 177.529 177.529 178.620 -1.091 RESID 59 (W): CA 59.681 59.681 58.506 1.175 RESID 59 (W): CB 29.092 29.092 29.367 -0.275 RESID 59 (W): H 7.534 7.534 7.491 0.043 RESID 60 (E): N 118.374 118.374 119.026 -0.652 RESID 60 (E): HA 3.890 3.890 4.213 -0.324 RESID 60 (E): C 178.377 178.377 179.326 -0.949 RESID 60 (E): CA 61.081 61.081 59.971 1.111 RESID 60 (E): CB 29.417 29.417 29.483 -0.066 RESID 60 (E): H 7.275 7.275 7.968 -0.693 RESID 61 (E): N 113.896 113.896 117.294 -3.398 RESID 61 (E): HA 4.149 4.149 4.369 -0.220 RESID 61 (E): C 179.320 179.320 178.234 1.086 RESID 61 (E): CA 58.633 58.633 58.149 0.484 RESID 61 (E): CB 29.872 29.872 29.742 0.130 RESID 61 (E): H 8.390 8.390 8.178 0.212 RESID 62 (G): N 106.899 106.899 108.205 -1.306 RESID 62 (G): C 174.585 174.585 176.410 -1.825 RESID 62 (G): CA 47.194 47.194 46.176 1.018 RESID 62 (G): H 7.932 7.932 7.766 0.166 RESID 63 (V): N 120.730 120.730 122.511 -1.781 RESID 63 (V): HA 3.927 3.927 3.871 0.056 RESID 63 (V): C 177.334 177.334 177.394 -0.060 RESID 63 (V): CA 65.419 65.419 65.360 0.059 RESID 63 (V): CB 31.126 31.126 31.615 -0.489 RESID 63 (V): H 8.688 8.688 8.651 0.037 RESID 64 (A): N 117.132 117.132 120.316 -3.184 RESID 64 (A): HA 4.014 4.014 4.308 -0.294 RESID 64 (A): C 177.759 177.759 178.131 -0.372 RESID 64 (A): CA 54.526 54.526 53.775 0.751 RESID 64 (A): CB 18.715 18.715 18.624 0.091 RESID 64 (A): H 7.160 7.160 8.171 -1.011 RESID 65 (Q): N 112.231 112.231 116.197 -3.966 RESID 65 (Q): HA 4.359 4.359 4.378 -0.019 RESID 65 (Q): C 175.568 175.568 175.877 -0.309 RESID 65 (Q): CA 55.459 55.459 56.004 -0.545 RESID 65 (Q): CB 30.028 30.028 29.604 0.424 RESID 65 (Q): H 7.143 7.143 7.855 -0.712 RESID 66 (M): N 122.412 122.412 118.642 3.770 RESID 66 (M): HA 4.788 4.788 4.799 -0.011 RESID 66 (M): C 172.467 172.467 175.029 -2.562 RESID 66 (M): CA 55.118 55.118 54.344 0.774 RESID 66 (M): CB 35.667 35.667 34.852 0.814 RESID 66 (M): H 7.965 7.965 7.509 0.456 RESID 67 (S): N 107.611 107.611 114.195 -6.584 RESID 67 (S): HA 4.833 4.833 4.412 0.421 RESID 67 (S): C 176.275 176.275 174.500 1.775 RESID 67 (S): CA 54.465 54.465 55.743 -1.278 RESID 67 (S): CB 65.982 65.982 64.916 1.066 RESID 67 (S): H 8.182 8.182 8.203 -0.021 RESID 68 (V): N 119.266 119.266 120.847 -1.581 RESID 68 (V): HA 3.105 3.105 3.582 -0.477 RESID 68 (V): C 176.390 176.390 176.733 -0.343 RESID 68 (V): CA 67.074 67.074 64.958 2.116 RESID 68 (V): CB 31.503 31.503 30.064 1.439 RESID 68 (V): H 7.650 7.650 8.223 -0.573 RESID 69 (G): N 116.900 116.900 114.753 2.147 RESID 69 (G): C 173.934 173.934 173.801 0.133 RESID 69 (G): CA 44.407 44.407 44.993 -0.586 RESID 69 (G): H 8.855 8.855 8.792 0.063 RESID 70 (Q): N 123.210 123.210 120.728 2.482 RESID 70 (Q): HA 4.035 4.035 4.757 -0.722 RESID 70 (Q): C 173.663 173.663 174.442 -0.779 RESID 70 (Q): CA 55.788 55.788 54.828 0.960 RESID 70 (Q): CB 30.551 30.551 31.366 -0.815 RESID 70 (Q): H 8.607 8.607 7.935 0.672 RESID 71 (R): N 124.586 124.586 126.115 -1.529 RESID 71 (R): HA 5.660 5.660 4.863 0.797 RESID 71 (R): C 175.582 175.582 173.984 1.598 RESID 71 (R): CA 53.936 53.936 54.691 -0.755 RESID 71 (R): CB 33.739 33.739 32.599 1.140 RESID 71 (R): H 8.802 8.802 8.696 0.106 RESID 75 (T): N 121.856 121.856 120.598 1.258 RESID 75 (T): HA 5.052 5.052 4.750 0.302 RESID 75 (T): C 175.079 175.079 173.634 1.445 RESID 75 (T): CA 63.355 63.355 62.685 0.670 RESID 75 (T): CB 68.790 68.790 69.341 -0.551 RESID 75 (T): H 8.884 8.884 8.655 0.229 RESID 76 (I): N 129.859 129.859 128.008 1.851 RESID 76 (I): HA 4.680 4.680 4.566 0.114 RESID 76 (I): C 173.943 173.943 175.261 -1.318 RESID 76 (I): CA 60.898 60.898 58.675 2.223 RESID 76 (I): CB 41.236 41.236 39.442 1.794 RESID 76 (I): H 9.864 9.864 8.685 1.179 RESID 77 (S): N 123.243 123.243 121.540 1.703 RESID 77 (S): HA 4.732 4.732 5.051 -0.319 RESID 77 (S): C 173.647 173.647 174.121 -0.474 RESID 77 (S): CA 57.726 57.726 55.685 2.041 RESID 77 (S): CB 62.763 62.763 63.583 -0.820 RESID 77 (S): H 8.612 8.612 8.717 -0.105 RESID 78 (P): HA 4.488 4.488 4.345 0.143 RESID 78 (P): C 180.133 180.133 177.156 2.977 RESID 78 (P): CA 65.828 65.828 65.050 0.778 RESID 78 (P): CB 30.995 30.995 32.145 -1.150 RESID 79 (D): N 115.934 115.934 115.892 0.042 RESID 79 (D): HA 4.390 4.390 4.567 -0.177 RESID 79 (D): C 176.810 176.810 177.360 -0.550 RESID 79 (D): CA 56.159 56.159 56.490 -0.331 RESID 79 (D): CB 39.361 39.361 41.026 -1.665 RESID 79 (D): H 8.799 8.799 8.685 0.114 RESID 80 (Y): N 120.969 120.969 118.970 1.999 RESID 80 (Y): HA 4.377 4.377 4.512 -0.135 RESID 80 (Y): C 173.332 173.332 175.306 -1.974 RESID 80 (Y): CA 57.597 57.597 59.429 -1.832 RESID 80 (Y): CB 38.903 38.903 39.668 -0.765 RESID 80 (Y): H 8.116 8.116 7.769 0.347 RESID 81 (A): N 125.669 125.669 122.088 3.581 RESID 81 (A): HA 4.421 4.421 3.979 0.442 RESID 81 (A): C 175.888 175.888 177.604 -1.716 RESID 81 (A): CA 51.701 51.701 54.553 -2.852 RESID 81 (A): CB 19.334 19.334 19.219 0.115 RESID 81 (A): H 7.801 7.801 8.325 -0.524 RESID 82 (Y): N 122.080 122.080 114.896 7.184 RESID 82 (Y): HA 4.566 4.566 4.591 -0.025 RESID 82 (Y): C 176.653 176.653 176.528 0.125 RESID 82 (Y): CA 58.865 58.865 58.484 0.381 RESID 82 (Y): CB 37.995 37.995 41.732 -3.737 RESID 82 (Y): H 9.321 9.321 7.615 1.706 RESID 83 (G): N 108.394 108.394 106.578 1.816 RESID 83 (G): C 175.214 175.214 172.799 2.415 RESID 83 (G): CA 46.827 46.827 45.335 1.492 RESID 83 (G): H 8.535 8.535 7.910 0.625 RESID 84 (A): HA 3.273 3.273 4.238 -0.965 RESID 84 (A): C 177.536 177.536 177.941 -0.405 RESID 84 (A): CA 53.514 53.514 53.583 -0.069 RESID 84 (A): CB 19.318 19.318 19.033 0.285 RESID 85 (T): N 109.341 109.341 113.401 -4.060 RESID 85 (T): HA 4.038 4.038 4.227 -0.189 RESID 85 (T): C 177.149 177.149 175.138 2.011 RESID 85 (T): CA 64.040 64.040 62.239 1.801 RESID 85 (T): CB 69.466 69.466 69.655 -0.189 RESID 85 (T): H 7.927 7.927 7.973 -0.046 RESID 86 (G): N 106.961 106.961 109.532 -2.571 RESID 86 (G): C 171.567 171.567 172.820 -1.253 RESID 86 (G): CA 45.151 45.151 44.521 0.630 RESID 86 (G): H 7.341 7.341 7.663 -0.322 RESID 87 (H): N 121.870 121.870 120.480 1.390 RESID 87 (H): HA 4.967 4.967 4.656 0.311 RESID 87 (H): C 172.750 172.750 173.646 -0.896 RESID 87 (H): CA 53.029 53.029 52.631 0.398 RESID 87 (H): CB 32.349 32.349 30.663 1.685 RESID 87 (H): H 8.799 8.799 8.025 0.774 RESID 88 (P): HA 4.132 4.132 4.297 -0.165 RESID 88 (P): C 176.585 176.585 177.390 -0.805 RESID 88 (P): CA 65.123 65.123 63.669 1.454 RESID 88 (P): CB 31.851 31.851 31.711 0.140 RESID 89 (G): N 113.445 113.445 113.348 0.097 RESID 89 (G): C 174.030 174.030 174.733 -0.703 RESID 89 (G): CA 45.251 45.251 45.132 0.119 RESID 89 (G): H 8.571 8.571 8.689 -0.118 RESID 90 (I): N 118.128 118.128 121.134 -3.006 RESID 90 (I): HA 4.252 4.252 4.211 0.041 RESID 90 (I): C 174.403 174.403 175.905 -1.502 RESID 90 (I): CA 62.855 62.855 62.531 0.324 RESID 90 (I): CB 41.565 41.565 38.980 2.585 RESID 90 (I): H 8.103 8.103 7.643 0.460 RESID 91 (I): N 119.444 119.444 120.378 -0.934 RESID 91 (I): HA 4.506 4.506 4.326 0.180 RESID 91 (I): C 174.345 174.345 173.817 0.528 RESID 91 (I): CA 56.335 56.335 56.978 -0.643 RESID 91 (I): CB 40.719 40.719 36.707 4.012 RESID 91 (I): H 8.241 8.241 7.528 0.713 RESID 92 (P): HA 4.717 4.717 4.686 0.031 RESID 92 (P): CB 31.011 31.011 31.352 -0.341 RESID 93 (P): HA 3.617 3.617 4.304 -0.687 RESID 93 (P): C 175.714 175.714 176.984 -1.270 RESID 93 (P): CA 63.618 63.618 63.096 0.522 RESID 93 (P): CB 33.171 33.171 32.386 0.785 RESID 94 (H): N 115.851 115.851 116.528 -0.677 RESID 94 (H): HA 3.804 3.804 4.158 -0.354 RESID 94 (H): C 173.821 173.821 173.756 0.065 RESID 94 (H): CA 57.145 57.145 57.559 -0.414 RESID 94 (H): CB 27.977 27.977 27.725 0.252 RESID 94 (H): H 7.934 7.934 8.518 -0.584 RESID 95 (A): N 122.072 122.072 120.989 1.083 RESID 95 (A): HA 4.459 4.459 4.645 -0.186 RESID 95 (A): C 177.246 177.246 175.608 1.638 RESID 95 (A): CA 52.728 52.728 50.822 1.906 RESID 95 (A): CB 20.567 20.567 21.660 -1.093 RESID 95 (A): H 7.706 7.706 7.707 -0.001 RESID 96 (T): N 122.875 122.875 119.331 3.544 RESID 96 (T): HA 4.650 4.650 4.423 0.227 RESID 96 (T): C 173.818 173.818 173.945 -0.127 RESID 96 (T): CA 63.778 63.778 63.647 0.131 RESID 96 (T): CB 69.588 69.588 69.574 0.014 RESID 96 (T): H 8.448 8.448 8.215 0.233 RESID 97 (L): N 124.809 124.809 125.185 -0.376 RESID 97 (L): HA 5.110 5.110 4.742 0.367 RESID 97 (L): C 175.041 175.041 175.539 -0.498 RESID 97 (L): CA 52.832 52.832 53.970 -1.138 RESID 97 (L): CB 46.391 46.391 45.287 1.104 RESID 97 (L): H 8.725 8.725 9.079 -0.353 RESID 98 (V): N 121.081 121.081 118.766 2.315 RESID 98 (V): HA 5.215 5.215 4.585 0.630 RESID 98 (V): C 175.150 175.150 174.489 0.661 RESID 98 (V): CA 60.662 60.662 61.467 -0.805 RESID 98 (V): CB 34.355 34.355 34.065 0.291 RESID 98 (V): H 8.692 8.692 8.536 0.156 RESID 99 (F): N 123.638 123.638 125.755 -2.117 RESID 99 (F): HA 5.754 5.754 5.754 -0.000 RESID 99 (F): C 174.328 174.328 174.102 0.226 RESID 99 (F): CA 55.196 55.196 56.224 -1.028 RESID 99 (F): CB 43.396 43.396 43.581 -0.185 RESID 99 (F): H 9.724 9.724 9.373 0.351 RESID 100 (D): N 124.358 124.358 124.234 0.124 RESID 100 (D): HA 5.164 5.164 5.069 0.095 RESID 100 (D): C 176.946 176.946 175.460 1.486 RESID 100 (D): CA 52.778 52.778 53.272 -0.494 RESID 100 (D): CB 42.320 42.320 43.222 -0.902 RESID 100 (D): H 8.775 8.775 8.588 0.187 RESID 101 (V): N 126.428 126.428 120.351 6.077 RESID 101 (V): HA 5.057 5.057 5.387 -0.330 RESID 101 (V): C 172.620 172.620 173.996 -1.376 RESID 101 (V): CA 61.041 61.041 59.284 1.757 RESID 101 (V): CB 35.481 35.481 34.901 0.580 RESID 101 (V): H 9.513 9.513 7.710 1.803 RESID 102 (E): N 128.393 128.393 121.227 7.166 RESID 102 (E): HA 5.392 5.392 4.919 0.473 RESID 102 (E): C 175.174 175.174 175.130 0.044 RESID 102 (E): CA 53.979 53.979 53.809 0.170 RESID 102 (E): CB 33.852 33.852 32.777 1.075 RESID 102 (E): H 9.285 9.285 8.181 1.104 RESID 103 (L): N 128.290 128.290 125.797 2.493 RESID 103 (L): HA 4.671 4.671 4.324 0.347 RESID 103 (L): C 174.266 174.266 175.837 -1.571 RESID 103 (L): CA 54.356 54.356 54.678 -0.322 RESID 103 (L): CB 41.465 41.465 40.501 0.964 RESID 103 (L): H 8.613 8.613 8.741 -0.128 N HA C CA CB H RESID -1 (S): -2.269 -0.236 -0.405 0.714 -1.482 0.317 RESID 0 (M): 2.409 0.327 -0.613 -2.002 1.748 -0.867 RESID 1 (G): 5.451 ----- -0.342 0.973 ----- -0.118 RESID 2 (V): -4.152 -0.245 -1.112 0.082 1.258 -0.058 RESID 3 (Q): -1.695 0.074 0.590 -0.314 0.417 0.420 RESID 4 (V): 1.797 0.165 0.714 1.109 -0.623 0.233 RESID 5 (E): 0.762 0.126 0.401 -0.043 1.199 0.466 RESID 6 (T): 4.242 -0.313 -0.491 3.243 -0.382 0.534 RESID 7 (I): 2.280 -0.244 -0.523 1.420 0.185 0.247 RESID 8 (S): -0.951 0.027 -0.247 0.608 -0.365 0.239 RESID 9 (P): ----- -0.276 1.021 1.116 0.532 ----- RESID 10 (G): -4.397 ----- 0.101 -0.872 ----- 0.336 RESID 11 (D): -2.037 -0.348 0.948 -1.208 -2.813 -0.041 RESID 12 (G): 1.501 ----- -0.929 -0.337 ----- 0.558 RESID 13 (R): 0.964 0.064 -0.008 1.128 2.931 0.509 RESID 14 (T): 6.878 -0.378 -0.570 1.031 -2.949 2.618 RESID 15 (F): -1.285 0.161 -0.375 -0.444 0.700 -0.648 RESID 19 (G): 0.344 ----- 0.883 0.037 ----- 0.297 RESID 20 (Q): -1.460 -0.080 0.139 1.893 0.989 -0.018 RESID 21 (T): 3.986 -0.219 -0.453 1.113 -0.663 0.294 RESID 22 (C): 1.769 -0.399 -0.979 0.977 0.123 0.418 RESID 23 (V): -7.202 0.245 1.201 -1.209 -0.199 -0.704 RESID 24 (V): -3.103 0.856 1.342 -1.344 0.258 0.805 RESID 25 (H): -4.376 0.789 1.897 -1.073 3.782 0.291 RESID 26 (Y): -4.836 0.794 -0.815 0.788 3.458 0.847 RESID 27 (T): 1.769 -0.196 -1.020 1.370 1.953 0.001 RESID 28 (G): 1.870 ----- -0.342 2.224 ----- 0.108 RESID 29 (M): 1.231 0.654 -0.070 0.060 1.276 0.404 RESID 30 (L): -4.587 0.527 0.575 -1.786 -0.981 -0.391 RESID 31 (E): -0.224 -0.176 -0.932 0.500 0.169 0.048 RESID 32 (D): 0.202 -0.287 1.235 -0.528 -1.486 -0.355 RESID 37 (D): -3.182 -0.173 0.858 -0.076 -1.296 -0.947 RESID 38 (S): -0.288 -0.287 -0.247 0.027 -0.080 -0.216 RESID 39 (S): 3.548 -0.276 0.579 1.014 -1.741 -0.054 RESID 40 (R): 3.415 -0.709 1.587 0.261 -0.866 -0.281 RESID 41 (D): -2.099 -0.148 -0.412 -0.431 -0.266 -1.464 RESID 42 (R): -2.183 0.002 -0.260 0.281 1.002 -0.978 RESID 49 (M): 2.927 -0.356 1.155 0.214 -0.811 0.599 RESID 50 (L): 7.590 -0.495 -0.302 2.952 0.050 0.806 RESID 54 (E): -2.349 -0.049 0.260 -0.319 0.795 0.572 RESID 55 (V): -5.218 0.064 0.417 -2.169 1.415 -0.508 RESID 56 (I): -2.338 -0.202 1.009 1.448 0.089 -0.074 RESID 57 (R): 0.696 0.045 0.885 0.179 0.431 0.227 RESID 58 (G): 2.059 ----- -0.243 0.964 ----- 1.701 RESID 59 (W): -1.476 -0.300 -1.091 1.175 -0.275 0.043 RESID 60 (E): -0.652 -0.324 -0.949 1.111 -0.066 -0.693 RESID 61 (E): -3.398 -0.220 1.086 0.484 0.130 0.212 RESID 62 (G): -1.306 ----- -1.825 1.018 ----- 0.166 RESID 63 (V): -1.781 0.056 -0.060 0.059 -0.489 0.037 RESID 64 (A): -3.184 -0.294 -0.372 0.751 0.091 -1.011 RESID 65 (Q): -3.966 -0.019 -0.309 -0.545 0.424 -0.712 RESID 66 (M): 3.770 -0.011 -2.562 0.774 0.814 0.456 RESID 67 (S): -6.584 0.421 1.775 -1.278 1.066 -0.021 RESID 68 (V): -1.581 -0.477 -0.343 2.116 1.439 -0.573 RESID 69 (G): 2.147 ----- 0.133 -0.586 ----- 0.063 RESID 70 (Q): 2.482 -0.722 -0.779 0.960 -0.815 0.672 RESID 71 (R): -1.529 0.797 1.598 -0.755 1.140 0.106 RESID 75 (T): 1.258 0.302 1.445 0.670 -0.551 0.229 RESID 76 (I): 1.851 0.114 -1.318 2.223 1.794 1.179 RESID 77 (S): 1.703 -0.319 -0.474 2.041 -0.820 -0.105 RESID 78 (P): ----- 0.143 2.977 0.778 -1.150 ----- RESID 79 (D): 0.042 -0.177 -0.550 -0.331 -1.665 0.114 RESID 80 (Y): 1.999 -0.135 -1.974 -1.832 -0.765 0.347 RESID 81 (A): 3.581 0.442 -1.716 -2.852 0.115 -0.524 RESID 82 (Y): 7.184 -0.025 0.125 0.381 -3.737 1.706 RESID 83 (G): 1.816 ----- 2.415 1.492 ----- 0.625 RESID 84 (A): ----- -0.965 -0.405 -0.069 0.285 ----- RESID 85 (T): -4.060 -0.189 2.011 1.801 -0.189 -0.046 RESID 86 (G): -2.571 ----- -1.253 0.630 ----- -0.322 RESID 87 (H): 1.390 0.311 -0.896 0.398 1.685 0.774 RESID 88 (P): ----- -0.165 -0.805 1.454 0.140 ----- RESID 89 (G): 0.097 ----- -0.703 0.119 ----- -0.118 RESID 90 (I): -3.006 0.041 -1.502 0.324 2.585 0.460 RESID 91 (I): -0.934 0.180 0.528 -0.643 4.012 0.713 RESID 92 (P): ----- 0.031 ----- ----- -0.341 ----- RESID 93 (P): ----- -0.687 -1.270 0.522 0.785 ----- RESID 94 (H): -0.677 -0.354 0.065 -0.414 0.252 -0.584 RESID 95 (A): 1.083 -0.186 1.638 1.906 -1.093 -0.001 RESID 96 (T): 3.544 0.227 -0.127 0.131 0.014 0.233 RESID 97 (L): -0.376 0.367 -0.498 -1.138 1.104 -0.353 RESID 98 (V): 2.315 0.630 0.661 -0.805 0.291 0.156 RESID 99 (F): -2.117 -0.000 0.226 -1.028 -0.185 0.351 RESID 100 (D): 0.124 0.095 1.486 -0.494 -0.902 0.187 RESID 101 (V): 6.077 -0.330 -1.376 1.757 0.580 1.803 RESID 102 (E): 7.166 0.473 0.044 0.170 1.075 1.104 RESID 103 (L): 2.493 0.347 -1.571 -0.322 0.964 -0.128 DATA CS_STAT_INFO N RMS: 3.207 ppm Count: 80 Average Difference: -0.130 +/- 3.225 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 98 Average Difference: 0.038 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 86 Average Difference: -0.004 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 86 Average Difference: -0.304 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 76 Average Difference: -0.203 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 80 Average Difference: -0.159 +/- 0.656 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.963 -0.478 RESID -2 (P): C 176.570 176.570 176.246 0.324 RESID -2 (P): CA 63.243 63.243 62.384 0.859 RESID -2 (P): CB 32.290 32.290 33.250 -0.960 RESID -1 (S): N 116.659 116.659 115.075 1.584 RESID -1 (S): HA 4.422 4.422 4.602 -0.180 RESID -1 (S): C 174.384 174.384 175.347 -0.963 RESID -1 (S): CA 58.230 58.230 59.262 -1.032 RESID -1 (S): CB 63.838 63.838 63.929 -0.091 RESID -1 (S): H 8.542 8.542 8.370 0.172 RESID 0 (M): N 122.115 122.115 119.792 2.323 RESID 0 (M): HA 4.441 4.441 4.518 -0.077 RESID 0 (M): C 176.182 176.182 176.685 -0.503 RESID 0 (M): CA 55.346 55.346 56.268 -0.922 RESID 0 (M): CB 33.248 33.248 33.303 -0.055 RESID 0 (M): H 8.356 8.356 7.912 0.444 RESID 1 (G): N 110.724 110.724 106.952 3.772 RESID 1 (G): C 172.468 172.468 172.458 0.010 RESID 1 (G): CA 45.585 45.585 44.644 0.941 RESID 1 (G): H 8.157 8.157 7.784 0.373 RESID 2 (V): N 117.765 117.765 121.548 -3.783 RESID 2 (V): HA 4.889 4.889 5.223 -0.334 RESID 2 (V): C 173.396 173.396 174.242 -0.846 RESID 2 (V): CA 59.731 59.731 59.688 0.043 RESID 2 (V): CB 34.600 34.600 33.851 0.749 RESID 2 (V): H 7.471 7.471 7.374 0.097 RESID 3 (Q): N 126.962 126.962 128.687 -1.725 RESID 3 (Q): HA 4.686 4.686 4.690 -0.004 RESID 3 (Q): C 174.658 174.658 174.370 0.288 RESID 3 (Q): CA 54.379 54.379 54.735 -0.356 RESID 3 (Q): CB 31.669 31.669 31.298 0.371 RESID 3 (Q): H 8.514 8.514 8.146 0.368 RESID 4 (V): N 125.396 125.396 123.162 2.234 RESID 4 (V): HA 4.520 4.520 4.356 0.164 RESID 4 (V): C 175.411 175.411 174.703 0.708 RESID 4 (V): CA 61.993 61.993 61.141 0.852 RESID 4 (V): CB 33.355 33.355 33.370 -0.014 RESID 4 (V): H 8.823 8.823 8.631 0.192 RESID 5 (E): N 128.706 128.706 127.979 0.727 RESID 5 (E): HA 4.782 4.782 4.667 0.115 RESID 5 (E): C 175.830 175.830 175.375 0.455 RESID 5 (E): CA 54.451 54.451 54.507 -0.056 RESID 5 (E): CB 32.818 32.818 31.907 0.911 RESID 5 (E): H 9.024 9.024 8.598 0.426 RESID 6 (T): N 124.408 124.408 120.125 4.283 RESID 6 (T): HA 3.898 3.898 4.206 -0.308 RESID 6 (T): C 173.675 173.675 174.163 -0.488 RESID 6 (T): CA 66.715 66.715 63.480 3.235 RESID 6 (T): CB 68.934 68.934 69.331 -0.397 RESID 6 (T): H 9.173 9.173 8.637 0.536 RESID 7 (I): N 129.476 129.476 127.550 1.926 RESID 7 (I): HA 4.071 4.071 4.307 -0.236 RESID 7 (I): C 175.768 175.768 176.203 -0.435 RESID 7 (I): CA 63.285 63.285 61.892 1.393 RESID 7 (I): CB 39.659 39.659 39.604 0.055 RESID 7 (I): H 9.329 9.329 9.056 0.273 RESID 8 (S): N 114.774 114.774 115.658 -0.884 RESID 8 (S): HA 4.987 4.987 4.951 0.036 RESID 8 (S): C 171.895 171.895 172.309 -0.414 RESID 8 (S): CA 55.577 55.577 54.747 0.830 RESID 8 (S): CB 64.384 64.384 64.532 -0.148 RESID 8 (S): H 8.300 8.300 8.061 0.239 RESID 9 (P): HA 4.331 4.331 4.620 -0.289 RESID 9 (P): C 177.628 177.628 176.559 1.069 RESID 9 (P): CA 63.646 63.646 62.584 1.062 RESID 9 (P): CB 32.910 32.910 32.450 0.459 RESID 10 (G): N 107.910 107.910 112.246 -4.336 RESID 10 (G): C 174.203 174.203 174.102 0.101 RESID 10 (G): CA 44.176 44.176 45.041 -0.865 RESID 10 (G): H 8.464 8.464 8.128 0.336 RESID 11 (D): N 118.911 118.911 120.759 -1.848 RESID 11 (D): HA 4.289 4.289 4.639 -0.350 RESID 11 (D): C 178.317 178.317 177.287 1.030 RESID 11 (D): CA 54.629 54.629 55.297 -0.668 RESID 11 (D): CB 39.382 39.382 42.159 -2.777 RESID 11 (D): H 8.049 8.049 8.069 -0.020 RESID 12 (G): N 108.262 108.262 107.085 1.177 RESID 12 (G): C 173.279 173.279 174.415 -1.136 RESID 12 (G): CA 46.049 46.049 46.010 0.040 RESID 12 (G): H 8.719 8.719 8.200 0.519 RESID 13 (R): N 117.671 117.671 116.436 1.235 RESID 13 (R): HA 4.709 4.709 4.676 0.033 RESID 13 (R): C 175.038 175.038 174.852 0.186 RESID 13 (R): CA 56.794 56.794 55.670 1.124 RESID 13 (R): CB 34.416 34.416 31.692 2.724 RESID 13 (R): H 8.539 8.539 8.024 0.515 RESID 14 (T): N 125.323 125.323 118.263 7.060 RESID 14 (T): HA 4.205 4.205 4.627 -0.422 RESID 14 (T): C 172.353 172.353 172.750 -0.397 RESID 14 (T): CA 62.060 62.060 61.675 0.386 RESID 14 (T): CB 66.395 66.395 68.920 -2.525 RESID 14 (T): H 10.197 10.197 7.633 2.564 RESID 15 (F): N 124.865 124.865 126.290 -1.425 RESID 15 (F): HA 5.232 5.232 5.169 0.063 RESID 15 (F): C 174.388 174.388 174.796 -0.408 RESID 15 (F): CA 54.495 54.495 55.069 -0.574 RESID 15 (F): CB 39.883 39.883 39.546 0.337 RESID 15 (F): H 8.086 8.086 8.614 -0.528 RESID 19 (G): N 112.901 112.901 112.524 0.377 RESID 19 (G): C 174.204 174.204 173.133 1.071 RESID 19 (G): CA 44.943 44.943 45.032 -0.089 RESID 19 (G): H 8.682 8.682 8.475 0.207 RESID 20 (Q): N 118.698 118.698 119.340 -0.642 RESID 20 (Q): HA 4.497 4.497 4.642 -0.145 RESID 20 (Q): C 174.974 174.974 174.876 0.098 RESID 20 (Q): CA 56.335 56.335 54.229 2.106 RESID 20 (Q): CB 30.891 30.891 29.662 1.229 RESID 20 (Q): H 8.103 8.103 7.877 0.226 RESID 21 (T): N 119.715 119.715 115.661 4.054 RESID 21 (T): HA 4.457 4.457 4.898 -0.441 RESID 21 (T): C 173.797 173.797 174.362 -0.565 RESID 21 (T): CA 63.067 63.067 62.059 1.008 RESID 21 (T): CB 68.825 68.825 69.549 -0.724 RESID 21 (T): H 8.729 8.729 8.342 0.387 RESID 22 (C): N 126.008 126.008 125.483 0.525 RESID 22 (C): HA 4.269 4.269 4.672 -0.403 RESID 22 (C): C 172.458 172.458 173.106 -0.648 RESID 22 (C): CA 58.011 58.011 56.853 1.158 RESID 22 (C): CB 28.794 28.794 28.440 0.354 RESID 22 (C): H 8.826 8.826 8.449 0.377 RESID 23 (V): N 123.456 123.456 130.542 -7.086 RESID 23 (V): HA 4.595 4.595 4.356 0.239 RESID 23 (V): C 175.899 175.899 174.913 0.986 RESID 23 (V): CA 61.411 61.411 62.632 -1.221 RESID 23 (V): CB 31.277 31.277 31.445 -0.168 RESID 23 (V): H 8.063 8.063 8.790 -0.727 RESID 24 (V): N 118.126 118.126 121.223 -3.097 RESID 24 (V): HA 5.852 5.852 5.004 0.848 RESID 24 (V): C 175.589 175.589 174.323 1.266 RESID 24 (V): CA 57.962 57.962 59.518 -1.556 RESID 24 (V): CB 35.885 35.885 35.811 0.074 RESID 24 (V): H 9.620 9.620 8.802 0.818 RESID 25 (H): N 118.824 118.824 122.916 -4.092 RESID 25 (H): HA 5.865 5.865 5.224 0.641 RESID 25 (H): C 176.663 176.663 174.897 1.766 RESID 25 (H): CA 54.463 54.463 55.323 -0.860 RESID 25 (H): CB 35.454 35.454 31.900 3.554 RESID 25 (H): H 8.579 8.579 8.250 0.329 RESID 26 (Y): N 118.524 118.524 123.645 -5.121 RESID 26 (Y): HA 6.441 6.441 5.645 0.796 RESID 26 (Y): C 173.864 173.864 174.330 -0.466 RESID 26 (Y): CA 55.934 55.934 55.052 0.882 RESID 26 (Y): CB 44.380 44.380 41.022 3.358 RESID 26 (Y): H 9.937 9.937 9.145 0.792 RESID 27 (T): N 117.098 117.098 114.309 2.789 RESID 27 (T): HA 4.482 4.482 4.417 0.065 RESID 27 (T): C 172.648 172.648 173.652 -1.004 RESID 27 (T): CA 63.163 63.163 61.797 1.366 RESID 27 (T): CB 72.324 72.324 70.001 2.323 RESID 27 (T): H 8.716 8.716 8.674 0.042 RESID 28 (G): N 115.590 115.590 113.964 1.626 RESID 28 (G): C 171.083 171.083 171.582 -0.499 RESID 28 (G): CA 45.419 45.419 43.433 1.986 RESID 28 (G): H 9.316 9.316 8.624 0.692 RESID 29 (M): N 125.723 125.723 124.295 1.428 RESID 29 (M): HA 5.251 5.251 4.530 0.721 RESID 29 (M): C 175.508 175.508 175.528 -0.020 RESID 29 (M): CA 54.221 54.221 54.157 0.064 RESID 29 (M): CB 37.913 37.913 36.680 1.233 RESID 29 (M): H 9.192 9.192 8.679 0.513 RESID 30 (L): N 119.150 119.150 123.788 -4.638 RESID 30 (L): HA 4.772 4.772 4.216 0.556 RESID 30 (L): C 179.278 179.278 178.709 0.569 RESID 30 (L): CA 54.169 54.169 56.063 -1.894 RESID 30 (L): CB 41.634 41.634 42.602 -0.968 RESID 30 (L): H 8.433 8.433 8.790 -0.357 RESID 31 (E): N 120.636 120.636 120.850 -0.214 RESID 31 (E): HA 3.816 3.816 3.988 -0.172 RESID 31 (E): C 176.568 176.568 177.562 -0.994 RESID 31 (E): CA 59.788 59.788 59.311 0.477 RESID 31 (E): CB 29.883 29.883 29.719 0.164 RESID 31 (E): H 9.110 9.110 8.981 0.129 RESID 32 (D): N 115.429 115.429 115.185 0.244 RESID 32 (D): HA 4.420 4.420 4.704 -0.284 RESID 32 (D): C 177.209 177.209 175.966 1.243 RESID 32 (D): CA 53.556 53.556 54.090 -0.534 RESID 32 (D): CB 40.030 40.030 41.509 -1.479 RESID 32 (D): H 7.826 7.826 8.217 -0.391 RESID 37 (D): N 118.871 118.871 121.712 -2.841 RESID 37 (D): HA 4.827 4.827 4.650 0.177 RESID 37 (D): C 174.807 174.807 173.976 0.831 RESID 37 (D): CA 54.739 54.739 55.237 -0.498 RESID 37 (D): CB 44.386 44.386 43.778 0.608 RESID 37 (D): H 6.765 6.765 7.784 -1.019 RESID 38 (S): N 118.532 118.532 117.205 1.327 RESID 38 (S): HA 4.581 4.581 4.656 -0.075 RESID 38 (S): C 174.967 174.967 175.080 -0.113 RESID 38 (S): CA 57.033 57.033 56.641 0.392 RESID 38 (S): CB 64.862 64.862 65.403 -0.541 RESID 38 (S): H 8.196 8.196 8.363 -0.167 RESID 39 (S): N 124.920 124.920 121.440 3.480 RESID 39 (S): HA 4.131 4.131 4.415 -0.284 RESID 39 (S): C 177.101 177.101 176.187 0.914 RESID 39 (S): CA 61.690 61.690 60.143 1.547 RESID 39 (S): CB 61.632 61.632 63.256 -1.624 RESID 39 (S): H 7.872 7.872 8.107 -0.235 RESID 40 (R): N 124.309 124.309 120.738 3.571 RESID 40 (R): HA 3.607 3.607 4.305 -0.698 RESID 40 (R): C 179.844 179.844 178.204 1.640 RESID 40 (R): CA 58.859 58.859 58.703 0.157 RESID 40 (R): CB 28.763 28.763 29.365 -0.602 RESID 40 (R): H 7.617 7.617 7.429 0.188 RESID 41 (D): N 118.394 118.394 120.465 -2.071 RESID 41 (D): HA 4.314 4.314 4.412 -0.098 RESID 41 (D): C 176.750 176.750 176.885 -0.135 RESID 41 (D): CA 56.536 56.536 56.536 0.000 RESID 41 (D): CB 40.095 40.095 40.449 -0.353 RESID 41 (D): H 7.079 7.079 8.562 -1.483 RESID 42 (R): N 115.037 115.037 116.605 -1.568 RESID 42 (R): HA 4.431 4.431 4.416 0.015 RESID 42 (R): C 175.430 175.430 175.699 -0.269 RESID 42 (R): CA 56.099 56.099 55.673 0.426 RESID 42 (R): CB 31.577 31.577 30.730 0.847 RESID 42 (R): H 6.859 6.859 7.878 -1.019 RESID 49 (M): N 123.105 123.105 120.723 2.382 RESID 49 (M): HA 4.681 4.681 4.885 -0.204 RESID 49 (M): C 176.492 176.492 174.946 1.546 RESID 49 (M): CA 54.487 54.487 54.678 -0.191 RESID 49 (M): CB 33.755 33.755 34.380 -0.625 RESID 49 (M): H 9.261 9.261 8.377 0.884 RESID 50 (L): N 131.689 131.689 124.464 7.225 RESID 50 (L): HA 4.210 4.210 4.865 -0.655 RESID 50 (L): C 177.825 177.825 177.575 0.250 RESID 50 (L): CA 57.249 57.249 54.489 2.760 RESID 50 (L): CB 41.752 41.752 42.365 -0.613 RESID 50 (L): H 8.633 8.633 7.753 0.880 RESID 54 (E): N 117.417 117.417 119.588 -2.171 RESID 54 (E): HA 4.220 4.220 4.332 -0.112 RESID 54 (E): C 176.221 176.221 176.044 0.177 RESID 54 (E): CA 57.447 57.447 58.031 -0.584 RESID 54 (E): CB 31.200 31.200 30.617 0.583 RESID 54 (E): H 9.389 9.389 8.938 0.451 RESID 55 (V): N 108.426 108.426 114.770 -6.344 RESID 55 (V): HA 4.314 4.314 4.205 0.109 RESID 55 (V): C 175.226 175.226 175.224 0.002 RESID 55 (V): CA 57.461 57.461 59.660 -2.199 RESID 55 (V): CB 35.557 35.557 33.181 2.376 RESID 55 (V): H 6.820 6.820 7.349 -0.529 RESID 56 (I): N 111.618 111.618 113.298 -1.680 RESID 56 (I): HA 3.853 3.853 4.105 -0.252 RESID 56 (I): C 177.344 177.344 176.410 0.934 RESID 56 (I): CA 61.975 61.975 60.405 1.570 RESID 56 (I): CB 38.342 38.342 38.208 0.134 RESID 56 (I): H 7.404 7.404 7.333 0.071 RESID 57 (R): N 124.436 124.436 123.828 0.608 RESID 57 (R): HA 4.063 4.063 4.028 0.035 RESID 57 (R): C 179.428 179.428 178.568 0.860 RESID 57 (R): CA 59.838 59.838 59.667 0.171 RESID 57 (R): CB 30.630 30.630 30.209 0.421 RESID 57 (R): H 8.631 8.631 8.373 0.258 RESID 58 (G): N 107.151 107.151 104.999 2.152 RESID 58 (G): C 175.210 175.210 175.420 -0.210 RESID 58 (G): CA 47.621 47.621 46.573 1.048 RESID 58 (G): H 9.688 9.688 7.970 1.718 RESID 59 (W): N 119.956 119.956 121.626 -1.670 RESID 59 (W): HA 4.227 4.227 4.523 -0.296 RESID 59 (W): C 177.529 177.529 178.537 -1.008 RESID 59 (W): CA 59.681 59.681 58.757 0.924 RESID 59 (W): CB 29.092 29.092 29.442 -0.350 RESID 59 (W): H 7.534 7.534 7.523 0.011 RESID 60 (E): N 118.374 118.374 118.881 -0.507 RESID 60 (E): HA 3.890 3.890 4.209 -0.319 RESID 60 (E): C 178.377 178.377 179.374 -0.997 RESID 60 (E): CA 61.081 61.081 59.956 1.125 RESID 60 (E): CB 29.417 29.417 29.462 -0.045 RESID 60 (E): H 7.275 7.275 7.973 -0.698 RESID 61 (E): N 113.896 113.896 117.629 -3.733 RESID 61 (E): HA 4.149 4.149 4.367 -0.218 RESID 61 (E): C 179.320 179.320 178.293 1.027 RESID 61 (E): CA 58.633 58.633 58.233 0.400 RESID 61 (E): CB 29.872 29.872 29.687 0.185 RESID 61 (E): H 8.390 8.390 8.087 0.303 RESID 62 (G): N 106.899 106.899 107.950 -1.051 RESID 62 (G): C 174.585 174.585 176.129 -1.544 RESID 62 (G): CA 47.194 47.194 45.915 1.279 RESID 62 (G): H 7.932 7.932 7.608 0.324 RESID 63 (V): N 120.730 120.730 122.277 -1.547 RESID 63 (V): HA 3.927 3.927 3.833 0.094 RESID 63 (V): C 177.334 177.334 177.303 0.031 RESID 63 (V): CA 65.419 65.419 65.033 0.386 RESID 63 (V): CB 31.126 31.126 31.909 -0.783 RESID 63 (V): H 8.688 8.688 8.708 -0.020 RESID 64 (A): N 117.132 117.132 120.258 -3.126 RESID 64 (A): HA 4.014 4.014 4.339 -0.325 RESID 64 (A): C 177.759 177.759 178.073 -0.314 RESID 64 (A): CA 54.526 54.526 53.765 0.761 RESID 64 (A): CB 18.715 18.715 18.600 0.115 RESID 64 (A): H 7.160 7.160 8.154 -0.994 RESID 65 (Q): N 112.231 112.231 116.166 -3.935 RESID 65 (Q): HA 4.359 4.359 4.382 -0.023 RESID 65 (Q): C 175.568 175.568 175.883 -0.315 RESID 65 (Q): CA 55.459 55.459 56.007 -0.548 RESID 65 (Q): CB 30.028 30.028 29.639 0.389 RESID 65 (Q): H 7.143 7.143 7.818 -0.675 RESID 66 (M): N 122.412 122.412 117.978 4.434 RESID 66 (M): HA 4.788 4.788 4.779 0.009 RESID 66 (M): C 172.467 172.467 174.824 -2.357 RESID 66 (M): CA 55.118 55.118 54.200 0.918 RESID 66 (M): CB 35.667 35.667 35.092 0.575 RESID 66 (M): H 7.965 7.965 7.498 0.467 RESID 67 (S): N 107.611 107.611 113.879 -6.268 RESID 67 (S): HA 4.833 4.833 4.501 0.332 RESID 67 (S): C 176.275 176.275 174.834 1.441 RESID 67 (S): CA 54.465 54.465 55.876 -1.411 RESID 67 (S): CB 65.982 65.982 65.376 0.606 RESID 67 (S): H 8.182 8.182 7.744 0.438 RESID 68 (V): N 119.266 119.266 120.868 -1.602 RESID 68 (V): HA 3.105 3.105 3.584 -0.479 RESID 68 (V): C 176.390 176.390 176.743 -0.353 RESID 68 (V): CA 67.074 67.074 64.978 2.096 RESID 68 (V): CB 31.503 31.503 30.092 1.411 RESID 68 (V): H 7.650 7.650 8.213 -0.563 RESID 69 (G): N 116.900 116.900 114.716 2.184 RESID 69 (G): C 173.934 173.934 173.805 0.129 RESID 69 (G): CA 44.407 44.407 44.998 -0.591 RESID 69 (G): H 8.855 8.855 8.769 0.086 RESID 70 (Q): N 123.210 123.210 120.709 2.501 RESID 70 (Q): HA 4.035 4.035 4.757 -0.722 RESID 70 (Q): C 173.663 173.663 174.437 -0.774 RESID 70 (Q): CA 55.788 55.788 54.830 0.958 RESID 70 (Q): CB 30.551 30.551 31.385 -0.834 RESID 70 (Q): H 8.607 8.607 7.933 0.674 RESID 71 (R): N 124.586 124.586 125.997 -1.411 RESID 71 (R): HA 5.660 5.660 4.863 0.797 RESID 71 (R): C 175.582 175.582 173.974 1.608 RESID 71 (R): CA 53.936 53.936 54.696 -0.760 RESID 71 (R): CB 33.739 33.739 32.636 1.103 RESID 71 (R): H 8.802 8.802 8.723 0.079 RESID 75 (T): N 121.856 121.856 120.579 1.277 RESID 75 (T): HA 5.052 5.052 4.801 0.251 RESID 75 (T): C 175.079 175.079 173.507 1.572 RESID 75 (T): CA 63.355 63.355 62.197 1.158 RESID 75 (T): CB 68.790 68.790 69.250 -0.460 RESID 75 (T): H 8.884 8.884 8.572 0.312 RESID 76 (I): N 129.859 129.859 128.576 1.283 RESID 76 (I): HA 4.680 4.680 4.585 0.095 RESID 76 (I): C 173.943 173.943 175.433 -1.490 RESID 76 (I): CA 60.898 60.898 58.751 2.147 RESID 76 (I): CB 41.236 41.236 38.519 2.717 RESID 76 (I): H 9.864 9.864 8.396 1.468 RESID 77 (S): N 123.243 123.243 121.905 1.338 RESID 77 (S): HA 4.732 4.732 5.068 -0.336 RESID 77 (S): C 173.647 173.647 174.339 -0.692 RESID 77 (S): CA 57.726 57.726 55.576 2.150 RESID 77 (S): CB 62.763 62.763 63.380 -0.617 RESID 77 (S): H 8.612 8.612 8.801 -0.189 RESID 78 (P): HA 4.488 4.488 4.404 0.084 RESID 78 (P): C 180.133 180.133 177.360 2.773 RESID 78 (P): CA 65.828 65.828 65.122 0.706 RESID 78 (P): CB 30.995 30.995 32.001 -1.006 RESID 79 (D): N 115.934 115.934 116.257 -0.323 RESID 79 (D): HA 4.390 4.390 4.594 -0.204 RESID 79 (D): C 176.810 176.810 177.215 -0.405 RESID 79 (D): CA 56.159 56.159 56.529 -0.370 RESID 79 (D): CB 39.361 39.361 40.831 -1.470 RESID 79 (D): H 8.799 8.799 8.813 -0.014 RESID 80 (Y): N 120.969 120.969 118.804 2.165 RESID 80 (Y): HA 4.377 4.377 4.516 -0.139 RESID 80 (Y): C 173.332 173.332 176.063 -2.731 RESID 80 (Y): CA 57.597 57.597 59.784 -2.187 RESID 80 (Y): CB 38.903 38.903 39.475 -0.572 RESID 80 (Y): H 8.116 8.116 7.707 0.409 RESID 81 (A): N 125.669 125.669 122.897 2.772 RESID 81 (A): HA 4.421 4.421 4.047 0.374 RESID 81 (A): C 175.888 175.888 177.424 -1.536 RESID 81 (A): CA 51.701 51.701 54.567 -2.866 RESID 81 (A): CB 19.334 19.334 19.127 0.207 RESID 81 (A): H 7.801 7.801 8.459 -0.658 RESID 82 (Y): N 122.080 122.080 114.810 7.270 RESID 82 (Y): HA 4.566 4.566 4.525 0.041 RESID 82 (Y): C 176.653 176.653 176.677 -0.024 RESID 82 (Y): CA 58.865 58.865 58.179 0.686 RESID 82 (Y): CB 37.995 37.995 41.623 -3.628 RESID 82 (Y): H 9.321 9.321 7.557 1.764 RESID 83 (G): N 108.394 108.394 106.070 2.324 RESID 83 (G): C 175.214 175.214 174.234 0.980 RESID 83 (G): CA 46.827 46.827 44.958 1.869 RESID 83 (G): H 8.535 8.535 8.140 0.395 RESID 84 (A): HA 3.273 3.273 3.468 -0.195 RESID 84 (A): C 177.536 177.536 177.036 0.500 RESID 84 (A): CA 53.514 53.514 54.097 -0.583 RESID 84 (A): CB 19.318 19.318 18.157 1.161 RESID 85 (T): N 109.341 109.341 113.425 -4.084 RESID 85 (T): HA 4.038 4.038 4.184 -0.146 RESID 85 (T): C 177.149 177.149 174.846 2.303 RESID 85 (T): CA 64.040 64.040 62.145 1.895 RESID 85 (T): CB 69.466 69.466 69.790 -0.324 RESID 85 (T): H 7.927 7.927 7.983 -0.056 RESID 86 (G): N 106.961 106.961 108.399 -1.438 RESID 86 (G): C 171.567 171.567 173.080 -1.513 RESID 86 (G): CA 45.151 45.151 44.591 0.560 RESID 86 (G): H 7.341 7.341 7.775 -0.434 RESID 87 (H): N 121.870 121.870 120.488 1.382 RESID 87 (H): HA 4.967 4.967 4.624 0.343 RESID 87 (H): C 172.750 172.750 173.668 -0.918 RESID 87 (H): CA 53.029 53.029 52.470 0.559 RESID 87 (H): CB 32.349 32.349 30.403 1.946 RESID 87 (H): H 8.799 8.799 7.792 1.007 RESID 88 (P): HA 4.132 4.132 4.257 -0.125 RESID 88 (P): C 176.585 176.585 177.365 -0.780 RESID 88 (P): CA 65.123 65.123 63.728 1.395 RESID 88 (P): CB 31.851 31.851 31.618 0.233 RESID 89 (G): N 113.445 113.445 112.986 0.459 RESID 89 (G): C 174.030 174.030 174.666 -0.636 RESID 89 (G): CA 45.251 45.251 45.126 0.125 RESID 89 (G): H 8.571 8.571 8.663 -0.092 RESID 90 (I): N 118.128 118.128 121.163 -3.035 RESID 90 (I): HA 4.252 4.252 4.224 0.028 RESID 90 (I): C 174.403 174.403 175.981 -1.578 RESID 90 (I): CA 62.855 62.855 62.519 0.336 RESID 90 (I): CB 41.565 41.565 39.167 2.398 RESID 90 (I): H 8.103 8.103 7.594 0.509 RESID 91 (I): N 119.444 119.444 120.304 -0.860 RESID 91 (I): HA 4.506 4.506 4.365 0.141 RESID 91 (I): C 174.345 174.345 173.835 0.510 RESID 91 (I): CA 56.335 56.335 56.826 -0.491 RESID 91 (I): CB 40.719 40.719 36.860 3.859 RESID 91 (I): H 8.241 8.241 7.616 0.625 RESID 92 (P): HA 4.717 4.717 4.657 0.060 RESID 92 (P): CB 31.011 31.011 31.210 -0.199 RESID 93 (P): HA 3.617 3.617 4.408 -0.791 RESID 93 (P): C 175.714 175.714 176.519 -0.805 RESID 93 (P): CA 63.618 63.618 63.282 0.336 RESID 93 (P): CB 33.171 33.171 32.400 0.771 RESID 94 (H): N 115.851 115.851 114.643 1.208 RESID 94 (H): HA 3.804 3.804 4.214 -0.410 RESID 94 (H): C 173.821 173.821 173.981 -0.160 RESID 94 (H): CA 57.145 57.145 57.370 -0.225 RESID 94 (H): CB 27.977 27.977 28.364 -0.387 RESID 94 (H): H 7.934 7.934 8.256 -0.322 RESID 95 (A): N 122.072 122.072 120.807 1.265 RESID 95 (A): HA 4.459 4.459 4.677 -0.218 RESID 95 (A): C 177.246 177.246 175.750 1.496 RESID 95 (A): CA 52.728 52.728 50.849 1.879 RESID 95 (A): CB 20.567 20.567 21.598 -1.031 RESID 95 (A): H 7.706 7.706 7.677 0.029 RESID 96 (T): N 122.875 122.875 120.412 2.463 RESID 96 (T): HA 4.650 4.650 4.441 0.209 RESID 96 (T): C 173.818 173.818 173.888 -0.070 RESID 96 (T): CA 63.778 63.778 63.360 0.418 RESID 96 (T): CB 69.588 69.588 69.730 -0.142 RESID 96 (T): H 8.448 8.448 8.244 0.204 RESID 97 (L): N 124.809 124.809 125.789 -0.980 RESID 97 (L): HA 5.110 5.110 4.743 0.367 RESID 97 (L): C 175.041 175.041 175.619 -0.578 RESID 97 (L): CA 52.832 52.832 53.896 -1.064 RESID 97 (L): CB 46.391 46.391 45.073 1.318 RESID 97 (L): H 8.725 8.725 9.180 -0.455 RESID 98 (V): N 121.081 121.081 118.930 2.151 RESID 98 (V): HA 5.215 5.215 4.523 0.692 RESID 98 (V): C 175.150 175.150 174.572 0.578 RESID 98 (V): CA 60.662 60.662 61.684 -1.022 RESID 98 (V): CB 34.355 34.355 33.589 0.766 RESID 98 (V): H 8.692 8.692 8.584 0.108 RESID 99 (F): N 123.638 123.638 127.013 -3.375 RESID 99 (F): HA 5.754 5.754 5.586 0.168 RESID 99 (F): C 174.328 174.328 174.311 0.017 RESID 99 (F): CA 55.196 55.196 56.168 -0.972 RESID 99 (F): CB 43.396 43.396 43.089 0.307 RESID 99 (F): H 9.724 9.724 9.338 0.386 RESID 100 (D): N 124.358 124.358 124.143 0.215 RESID 100 (D): HA 5.164 5.164 5.049 0.115 RESID 100 (D): C 176.946 176.946 175.474 1.472 RESID 100 (D): CA 52.778 52.778 53.304 -0.526 RESID 100 (D): CB 42.320 42.320 43.233 -0.913 RESID 100 (D): H 8.775 8.775 8.587 0.188 RESID 101 (V): N 126.428 126.428 120.443 5.985 RESID 101 (V): HA 5.057 5.057 5.407 -0.350 RESID 101 (V): C 172.620 172.620 173.986 -1.366 RESID 101 (V): CA 61.041 61.041 59.292 1.749 RESID 101 (V): CB 35.481 35.481 34.891 0.590 RESID 101 (V): H 9.513 9.513 7.714 1.799 RESID 102 (E): N 128.393 128.393 121.339 7.054 RESID 102 (E): HA 5.392 5.392 4.924 0.468 RESID 102 (E): C 175.174 175.174 175.140 0.034 RESID 102 (E): CA 53.979 53.979 53.801 0.178 RESID 102 (E): CB 33.852 33.852 32.762 1.090 RESID 102 (E): H 9.285 9.285 8.190 1.095 RESID 103 (L): N 128.290 128.290 125.743 2.547 RESID 103 (L): HA 4.671 4.671 4.327 0.344 RESID 103 (L): C 174.266 174.266 175.848 -1.582 RESID 103 (L): CA 54.356 54.356 54.688 -0.332 RESID 103 (L): CB 41.465 41.465 40.511 0.954 RESID 103 (L): H 8.613 8.613 8.755 -0.142 N HA C CA CB H RESID -1 (S): 1.584 -0.180 -0.963 -1.032 -0.091 0.172 RESID 0 (M): 2.323 -0.077 -0.503 -0.922 -0.055 0.444 RESID 1 (G): 3.772 ----- 0.010 0.941 ----- 0.373 RESID 2 (V): -3.783 -0.334 -0.846 0.043 0.749 0.097 RESID 3 (Q): -1.725 -0.004 0.288 -0.356 0.371 0.368 RESID 4 (V): 2.234 0.164 0.708 0.852 -0.014 0.192 RESID 5 (E): 0.727 0.115 0.455 -0.056 0.911 0.426 RESID 6 (T): 4.283 -0.308 -0.488 3.235 -0.397 0.536 RESID 7 (I): 1.926 -0.236 -0.435 1.393 0.055 0.273 RESID 8 (S): -0.884 0.036 -0.414 0.830 -0.148 0.239 RESID 9 (P): ----- -0.289 1.069 1.062 0.459 ----- RESID 10 (G): -4.336 ----- 0.101 -0.865 ----- 0.336 RESID 11 (D): -1.848 -0.350 1.030 -0.668 -2.777 -0.020 RESID 12 (G): 1.177 ----- -1.136 0.040 ----- 0.519 RESID 13 (R): 1.235 0.033 0.186 1.124 2.724 0.515 RESID 14 (T): 7.060 -0.422 -0.397 0.386 -2.525 2.564 RESID 15 (F): -1.425 0.063 -0.408 -0.574 0.337 -0.528 RESID 19 (G): 0.377 ----- 1.071 -0.089 ----- 0.207 RESID 20 (Q): -0.642 -0.145 0.098 2.106 1.229 0.226 RESID 21 (T): 4.054 -0.441 -0.565 1.008 -0.724 0.387 RESID 22 (C): 0.525 -0.403 -0.648 1.158 0.354 0.377 RESID 23 (V): -7.086 0.239 0.986 -1.221 -0.168 -0.727 RESID 24 (V): -3.097 0.848 1.266 -1.556 0.074 0.818 RESID 25 (H): -4.092 0.641 1.766 -0.860 3.554 0.329 RESID 26 (Y): -5.121 0.796 -0.466 0.882 3.358 0.792 RESID 27 (T): 2.789 0.065 -1.004 1.366 2.323 0.042 RESID 28 (G): 1.626 ----- -0.499 1.986 ----- 0.692 RESID 29 (M): 1.428 0.721 -0.020 0.064 1.233 0.513 RESID 30 (L): -4.638 0.556 0.569 -1.894 -0.968 -0.357 RESID 31 (E): -0.214 -0.172 -0.994 0.477 0.164 0.129 RESID 32 (D): 0.244 -0.284 1.243 -0.534 -1.479 -0.391 RESID 37 (D): -2.841 0.177 0.831 -0.498 0.608 -1.019 RESID 38 (S): 1.327 -0.075 -0.113 0.392 -0.541 -0.167 RESID 39 (S): 3.480 -0.284 0.914 1.547 -1.624 -0.235 RESID 40 (R): 3.571 -0.698 1.640 0.157 -0.602 0.188 RESID 41 (D): -2.071 -0.098 -0.135 0.000 -0.353 -1.483 RESID 42 (R): -1.568 0.015 -0.269 0.426 0.847 -1.019 RESID 49 (M): 2.382 -0.204 1.546 -0.191 -0.625 0.884 RESID 50 (L): 7.225 -0.655 0.250 2.760 -0.613 0.880 RESID 54 (E): -2.171 -0.112 0.177 -0.584 0.583 0.451 RESID 55 (V): -6.344 0.109 0.002 -2.199 2.376 -0.529 RESID 56 (I): -1.680 -0.252 0.934 1.570 0.134 0.071 RESID 57 (R): 0.608 0.035 0.860 0.171 0.421 0.258 RESID 58 (G): 2.152 ----- -0.210 1.048 ----- 1.718 RESID 59 (W): -1.670 -0.296 -1.008 0.924 -0.350 0.011 RESID 60 (E): -0.507 -0.319 -0.997 1.125 -0.045 -0.698 RESID 61 (E): -3.733 -0.218 1.027 0.400 0.185 0.303 RESID 62 (G): -1.051 ----- -1.544 1.279 ----- 0.324 RESID 63 (V): -1.547 0.094 0.031 0.386 -0.783 -0.020 RESID 64 (A): -3.126 -0.325 -0.314 0.761 0.115 -0.994 RESID 65 (Q): -3.935 -0.023 -0.315 -0.548 0.389 -0.675 RESID 66 (M): 4.434 0.009 -2.357 0.918 0.575 0.467 RESID 67 (S): -6.268 0.332 1.441 -1.411 0.606 0.438 RESID 68 (V): -1.602 -0.479 -0.353 2.096 1.411 -0.563 RESID 69 (G): 2.184 ----- 0.129 -0.591 ----- 0.086 RESID 70 (Q): 2.501 -0.722 -0.774 0.958 -0.834 0.674 RESID 71 (R): -1.411 0.797 1.608 -0.760 1.103 0.079 RESID 75 (T): 1.277 0.251 1.572 1.158 -0.460 0.312 RESID 76 (I): 1.283 0.095 -1.490 2.147 2.717 1.468 RESID 77 (S): 1.338 -0.336 -0.692 2.150 -0.617 -0.189 RESID 78 (P): ----- 0.084 2.773 0.706 -1.006 ----- RESID 79 (D): -0.323 -0.204 -0.405 -0.370 -1.470 -0.014 RESID 80 (Y): 2.165 -0.139 -2.731 -2.187 -0.572 0.409 RESID 81 (A): 2.772 0.374 -1.536 -2.866 0.207 -0.658 RESID 82 (Y): 7.270 0.041 -0.024 0.686 -3.628 1.764 RESID 83 (G): 2.324 ----- 0.980 1.869 ----- 0.395 RESID 84 (A): ----- -0.195 0.500 -0.583 1.161 ----- RESID 85 (T): -4.084 -0.146 2.303 1.895 -0.324 -0.056 RESID 86 (G): -1.438 ----- -1.513 0.560 ----- -0.434 RESID 87 (H): 1.382 0.343 -0.918 0.559 1.946 1.007 RESID 88 (P): ----- -0.125 -0.780 1.395 0.233 ----- RESID 89 (G): 0.459 ----- -0.636 0.125 ----- -0.092 RESID 90 (I): -3.035 0.028 -1.578 0.336 2.398 0.509 RESID 91 (I): -0.860 0.141 0.510 -0.491 3.859 0.625 RESID 92 (P): ----- 0.060 ----- ----- -0.199 ----- RESID 93 (P): ----- -0.791 -0.805 0.336 0.771 ----- RESID 94 (H): 1.208 -0.410 -0.160 -0.225 -0.387 -0.322 RESID 95 (A): 1.265 -0.218 1.496 1.879 -1.031 0.029 RESID 96 (T): 2.463 0.209 -0.070 0.418 -0.142 0.204 RESID 97 (L): -0.980 0.367 -0.578 -1.064 1.318 -0.455 RESID 98 (V): 2.151 0.692 0.578 -1.022 0.766 0.108 RESID 99 (F): -3.375 0.168 0.017 -0.972 0.307 0.386 RESID 100 (D): 0.215 0.115 1.472 -0.526 -0.913 0.188 RESID 101 (V): 5.985 -0.350 -1.366 1.749 0.590 1.799 RESID 102 (E): 7.054 0.468 0.034 0.178 1.090 1.095 RESID 103 (L): 2.547 0.344 -1.582 -0.332 0.954 -0.142 DATA CS_STAT_INFO N RMS: 3.155 ppm Count: 80 Average Difference: -0.198 +/- 3.168 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 98 Average Difference: 0.030 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 86 Average Difference: 0.003 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 86 Average Difference: -0.312 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 76 Average Difference: -0.239 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 80 Average Difference: -0.211 +/- 0.658 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.532 -0.047 RESID -2 (P): C 176.570 176.570 177.010 -0.440 RESID -2 (P): CA 63.243 63.243 62.817 0.426 RESID -2 (P): CB 32.290 32.290 32.142 0.147 RESID -1 (S): N 116.659 116.659 114.575 2.084 RESID -1 (S): HA 4.422 4.422 4.366 0.056 RESID -1 (S): C 174.384 174.384 174.569 -0.185 RESID -1 (S): CA 58.230 58.230 58.686 -0.456 RESID -1 (S): CB 63.838 63.838 63.677 0.161 RESID -1 (S): H 8.542 8.542 8.107 0.435 RESID 0 (M): N 122.115 122.115 123.506 -1.391 RESID 0 (M): HA 4.441 4.441 4.587 -0.146 RESID 0 (M): C 176.182 176.182 177.005 -0.823 RESID 0 (M): CA 55.346 55.346 56.431 -1.085 RESID 0 (M): CB 33.248 33.248 33.041 0.207 RESID 0 (M): H 8.356 8.356 8.348 0.008 RESID 1 (G): N 110.724 110.724 104.737 5.987 RESID 1 (G): C 172.468 172.468 172.779 -0.311 RESID 1 (G): CA 45.585 45.585 44.815 0.770 RESID 1 (G): H 8.157 8.157 8.105 0.052 RESID 2 (V): N 117.765 117.765 121.807 -4.042 RESID 2 (V): HA 4.889 4.889 4.998 -0.109 RESID 2 (V): C 173.396 173.396 174.555 -1.159 RESID 2 (V): CA 59.731 59.731 59.810 -0.079 RESID 2 (V): CB 34.600 34.600 33.865 0.735 RESID 2 (V): H 7.471 7.471 7.235 0.236 RESID 3 (Q): N 126.962 126.962 128.865 -1.903 RESID 3 (Q): HA 4.686 4.686 4.642 0.044 RESID 3 (Q): C 174.658 174.658 174.586 0.072 RESID 3 (Q): CA 54.379 54.379 54.888 -0.508 RESID 3 (Q): CB 31.669 31.669 31.366 0.303 RESID 3 (Q): H 8.514 8.514 8.310 0.204 RESID 4 (V): N 125.396 125.396 125.521 -0.125 RESID 4 (V): HA 4.520 4.520 4.301 0.219 RESID 4 (V): C 175.411 175.411 175.506 -0.095 RESID 4 (V): CA 61.993 61.993 61.709 0.284 RESID 4 (V): CB 33.355 33.355 32.883 0.472 RESID 4 (V): H 8.823 8.823 8.677 0.146 RESID 5 (E): N 128.706 128.706 127.788 0.918 RESID 5 (E): HA 4.782 4.782 4.645 0.137 RESID 5 (E): C 175.830 175.830 175.602 0.228 RESID 5 (E): CA 54.451 54.451 54.103 0.348 RESID 5 (E): CB 32.818 32.818 30.869 1.949 RESID 5 (E): H 9.024 9.024 8.748 0.276 RESID 6 (T): N 124.408 124.408 119.623 4.785 RESID 6 (T): HA 3.898 3.898 4.249 -0.351 RESID 6 (T): C 173.675 173.675 174.240 -0.565 RESID 6 (T): CA 66.715 66.715 63.263 3.452 RESID 6 (T): CB 68.934 68.934 69.379 -0.445 RESID 6 (T): H 9.173 9.173 8.645 0.528 RESID 7 (I): N 129.476 129.476 127.466 2.010 RESID 7 (I): HA 4.071 4.071 4.289 -0.218 RESID 7 (I): C 175.768 175.768 176.214 -0.446 RESID 7 (I): CA 63.285 63.285 61.857 1.428 RESID 7 (I): CB 39.659 39.659 39.449 0.210 RESID 7 (I): H 9.329 9.329 9.022 0.307 RESID 8 (S): N 114.774 114.774 115.434 -0.660 RESID 8 (S): HA 4.987 4.987 4.951 0.036 RESID 8 (S): C 171.895 171.895 172.226 -0.331 RESID 8 (S): CA 55.577 55.577 54.880 0.697 RESID 8 (S): CB 64.384 64.384 64.796 -0.412 RESID 8 (S): H 8.300 8.300 7.981 0.319 RESID 9 (P): HA 4.331 4.331 4.601 -0.270 RESID 9 (P): C 177.628 177.628 176.702 0.926 RESID 9 (P): CA 63.646 63.646 62.467 1.179 RESID 9 (P): CB 32.910 32.910 32.798 0.112 RESID 10 (G): N 107.910 107.910 112.443 -4.533 RESID 10 (G): C 174.203 174.203 174.124 0.079 RESID 10 (G): CA 44.176 44.176 45.064 -0.888 RESID 10 (G): H 8.464 8.464 8.122 0.342 RESID 11 (D): N 118.911 118.911 121.396 -2.485 RESID 11 (D): HA 4.289 4.289 4.549 -0.260 RESID 11 (D): C 178.317 178.317 177.350 0.967 RESID 11 (D): CA 54.629 54.629 55.272 -0.642 RESID 11 (D): CB 39.382 39.382 42.096 -2.715 RESID 11 (D): H 8.049 8.049 8.057 -0.008 RESID 12 (G): N 108.262 108.262 107.404 0.858 RESID 12 (G): C 173.279 173.279 174.394 -1.115 RESID 12 (G): CA 46.049 46.049 45.882 0.167 RESID 12 (G): H 8.719 8.719 8.111 0.608 RESID 13 (R): N 117.671 117.671 116.929 0.742 RESID 13 (R): HA 4.709 4.709 4.661 0.048 RESID 13 (R): C 175.038 175.038 174.827 0.211 RESID 13 (R): CA 56.794 56.794 55.719 1.075 RESID 13 (R): CB 34.416 34.416 31.573 2.843 RESID 13 (R): H 8.539 8.539 8.023 0.516 RESID 14 (T): N 125.323 125.323 118.160 7.163 RESID 14 (T): HA 4.205 4.205 4.619 -0.414 RESID 14 (T): C 172.353 172.353 172.841 -0.488 RESID 14 (T): CA 62.060 62.060 61.811 0.249 RESID 14 (T): CB 66.395 66.395 69.001 -2.606 RESID 14 (T): H 10.197 10.197 7.592 2.605 RESID 15 (F): N 124.865 124.865 126.370 -1.505 RESID 15 (F): HA 5.232 5.232 5.077 0.155 RESID 15 (F): C 174.388 174.388 174.763 -0.375 RESID 15 (F): CA 54.495 54.495 55.053 -0.558 RESID 15 (F): CB 39.883 39.883 39.425 0.458 RESID 15 (F): H 8.086 8.086 8.643 -0.557 RESID 19 (G): N 112.901 112.901 114.246 -1.345 RESID 19 (G): C 174.204 174.204 173.390 0.814 RESID 19 (G): CA 44.943 44.943 45.209 -0.266 RESID 19 (G): H 8.682 8.682 8.766 -0.084 RESID 20 (Q): N 118.698 118.698 119.749 -1.051 RESID 20 (Q): HA 4.497 4.497 4.897 -0.400 RESID 20 (Q): C 174.974 174.974 175.475 -0.501 RESID 20 (Q): CA 56.335 56.335 53.525 2.810 RESID 20 (Q): CB 30.891 30.891 29.969 0.922 RESID 20 (Q): H 8.103 8.103 7.863 0.240 RESID 21 (T): N 119.715 119.715 116.551 3.164 RESID 21 (T): HA 4.457 4.457 4.715 -0.258 RESID 21 (T): C 173.797 173.797 174.689 -0.892 RESID 21 (T): CA 63.067 63.067 62.869 0.198 RESID 21 (T): CB 68.825 68.825 69.628 -0.803 RESID 21 (T): H 8.729 8.729 8.117 0.612 RESID 22 (C): N 126.008 126.008 125.679 0.329 RESID 22 (C): HA 4.269 4.269 4.654 -0.385 RESID 22 (C): C 172.458 172.458 173.559 -1.101 RESID 22 (C): CA 58.011 58.011 57.705 0.306 RESID 22 (C): CB 28.794 28.794 29.464 -0.670 RESID 22 (C): H 8.826 8.826 8.509 0.317 RESID 23 (V): N 123.456 123.456 128.081 -4.625 RESID 23 (V): HA 4.595 4.595 4.290 0.305 RESID 23 (V): C 175.899 175.899 175.127 0.772 RESID 23 (V): CA 61.411 61.411 62.341 -0.930 RESID 23 (V): CB 31.277 31.277 30.865 0.412 RESID 23 (V): H 8.063 8.063 8.901 -0.838 RESID 24 (V): N 118.126 118.126 119.834 -1.708 RESID 24 (V): HA 5.852 5.852 5.036 0.816 RESID 24 (V): C 175.589 175.589 174.484 1.105 RESID 24 (V): CA 57.962 57.962 59.396 -1.434 RESID 24 (V): CB 35.885 35.885 36.151 -0.266 RESID 24 (V): H 9.620 9.620 8.857 0.763 RESID 25 (H): N 118.824 118.824 123.838 -5.014 RESID 25 (H): HA 5.865 5.865 5.142 0.723 RESID 25 (H): C 176.663 176.663 174.047 2.616 RESID 25 (H): CA 54.463 54.463 55.525 -1.062 RESID 25 (H): CB 35.454 35.454 31.852 3.602 RESID 25 (H): H 8.579 8.579 8.262 0.317 RESID 26 (Y): N 118.524 118.524 122.300 -3.776 RESID 26 (Y): HA 6.441 6.441 5.615 0.826 RESID 26 (Y): C 173.864 173.864 174.793 -0.929 RESID 26 (Y): CA 55.934 55.934 55.254 0.680 RESID 26 (Y): CB 44.380 44.380 40.776 3.604 RESID 26 (Y): H 9.937 9.937 8.558 1.379 RESID 27 (T): N 117.098 117.098 115.248 1.850 RESID 27 (T): HA 4.482 4.482 4.442 0.040 RESID 27 (T): C 172.648 172.648 173.235 -0.587 RESID 27 (T): CA 63.163 63.163 61.823 1.340 RESID 27 (T): CB 72.324 72.324 70.347 1.977 RESID 27 (T): H 8.716 8.716 8.695 0.021 RESID 28 (G): N 115.590 115.590 113.993 1.597 RESID 28 (G): C 171.083 171.083 171.219 -0.136 RESID 28 (G): CA 45.419 45.419 43.245 2.174 RESID 28 (G): H 9.316 9.316 9.181 0.135 RESID 29 (M): N 125.723 125.723 124.360 1.363 RESID 29 (M): HA 5.251 5.251 4.561 0.690 RESID 29 (M): C 175.508 175.508 175.503 0.005 RESID 29 (M): CA 54.221 54.221 54.092 0.129 RESID 29 (M): CB 37.913 37.913 36.822 1.091 RESID 29 (M): H 9.192 9.192 8.760 0.432 RESID 30 (L): N 119.150 119.150 123.223 -4.073 RESID 30 (L): HA 4.772 4.772 4.256 0.516 RESID 30 (L): C 179.278 179.278 178.730 0.548 RESID 30 (L): CA 54.169 54.169 55.933 -1.764 RESID 30 (L): CB 41.634 41.634 42.622 -0.988 RESID 30 (L): H 8.433 8.433 8.777 -0.344 RESID 31 (E): N 120.636 120.636 120.818 -0.182 RESID 31 (E): HA 3.816 3.816 3.996 -0.180 RESID 31 (E): C 176.568 176.568 177.363 -0.795 RESID 31 (E): CA 59.788 59.788 59.256 0.532 RESID 31 (E): CB 29.883 29.883 29.682 0.201 RESID 31 (E): H 9.110 9.110 8.989 0.121 RESID 32 (D): N 115.429 115.429 115.338 0.091 RESID 32 (D): HA 4.420 4.420 4.683 -0.263 RESID 32 (D): C 177.209 177.209 176.293 0.916 RESID 32 (D): CA 53.556 53.556 54.294 -0.738 RESID 32 (D): CB 40.030 40.030 41.704 -1.674 RESID 32 (D): H 7.826 7.826 8.271 -0.445 RESID 37 (D): N 118.871 118.871 122.007 -3.136 RESID 37 (D): HA 4.827 4.827 4.688 0.139 RESID 37 (D): C 174.807 174.807 173.877 0.930 RESID 37 (D): CA 54.739 54.739 55.426 -0.687 RESID 37 (D): CB 44.386 44.386 43.537 0.849 RESID 37 (D): H 6.765 6.765 7.722 -0.957 RESID 38 (S): N 118.532 118.532 119.395 -0.863 RESID 38 (S): HA 4.581 4.581 4.763 -0.182 RESID 38 (S): C 174.967 174.967 174.276 0.691 RESID 38 (S): CA 57.033 57.033 56.712 0.321 RESID 38 (S): CB 64.862 64.862 65.386 -0.524 RESID 38 (S): H 8.196 8.196 8.509 -0.313 RESID 39 (S): N 124.920 124.920 121.704 3.216 RESID 39 (S): HA 4.131 4.131 4.310 -0.179 RESID 39 (S): C 177.101 177.101 176.436 0.665 RESID 39 (S): CA 61.690 61.690 60.406 1.284 RESID 39 (S): CB 61.632 61.632 63.007 -1.375 RESID 39 (S): H 7.872 7.872 8.060 -0.188 RESID 40 (R): N 124.309 124.309 119.617 4.692 RESID 40 (R): HA 3.607 3.607 4.320 -0.713 RESID 40 (R): C 179.844 179.844 178.379 1.465 RESID 40 (R): CA 58.859 58.859 58.353 0.506 RESID 40 (R): CB 28.763 28.763 29.503 -0.740 RESID 40 (R): H 7.617 7.617 7.683 -0.066 RESID 41 (D): N 118.394 118.394 121.569 -3.175 RESID 41 (D): HA 4.314 4.314 4.503 -0.189 RESID 41 (D): C 176.750 176.750 177.165 -0.415 RESID 41 (D): CA 56.536 56.536 56.748 -0.212 RESID 41 (D): CB 40.095 40.095 40.558 -0.463 RESID 41 (D): H 7.079 7.079 8.047 -0.968 RESID 42 (R): N 115.037 115.037 117.006 -1.969 RESID 42 (R): HA 4.431 4.431 4.422 0.009 RESID 42 (R): C 175.430 175.430 175.670 -0.240 RESID 42 (R): CA 56.099 56.099 55.771 0.328 RESID 42 (R): CB 31.577 31.577 30.595 0.982 RESID 42 (R): H 6.859 6.859 7.683 -0.824 RESID 49 (M): N 123.105 123.105 119.977 3.128 RESID 49 (M): HA 4.681 4.681 5.099 -0.418 RESID 49 (M): C 176.492 176.492 175.325 1.167 RESID 49 (M): CA 54.487 54.487 54.312 0.175 RESID 49 (M): CB 33.755 33.755 34.679 -0.924 RESID 49 (M): H 9.261 9.261 8.627 0.634 RESID 50 (L): N 131.689 131.689 123.891 7.798 RESID 50 (L): HA 4.210 4.210 4.694 -0.484 RESID 50 (L): C 177.825 177.825 178.129 -0.304 RESID 50 (L): CA 57.249 57.249 54.308 2.941 RESID 50 (L): CB 41.752 41.752 41.832 -0.080 RESID 50 (L): H 8.633 8.633 7.944 0.689 RESID 54 (E): N 117.417 117.417 119.625 -2.208 RESID 54 (E): HA 4.220 4.220 4.247 -0.027 RESID 54 (E): C 176.221 176.221 176.098 0.123 RESID 54 (E): CA 57.447 57.447 57.901 -0.455 RESID 54 (E): CB 31.200 31.200 30.494 0.706 RESID 54 (E): H 9.389 9.389 8.865 0.524 RESID 55 (V): N 108.426 108.426 113.828 -5.402 RESID 55 (V): HA 4.314 4.314 4.192 0.122 RESID 55 (V): C 175.226 175.226 174.834 0.392 RESID 55 (V): CA 57.461 57.461 59.514 -2.053 RESID 55 (V): CB 35.557 35.557 33.721 1.835 RESID 55 (V): H 6.820 6.820 7.307 -0.487 RESID 56 (I): N 111.618 111.618 113.779 -2.161 RESID 56 (I): HA 3.853 3.853 4.075 -0.222 RESID 56 (I): C 177.344 177.344 176.352 0.992 RESID 56 (I): CA 61.975 61.975 60.657 1.319 RESID 56 (I): CB 38.342 38.342 38.097 0.245 RESID 56 (I): H 7.404 7.404 7.371 0.033 RESID 57 (R): N 124.436 124.436 123.431 1.005 RESID 57 (R): HA 4.063 4.063 4.035 0.028 RESID 57 (R): C 179.428 179.428 178.595 0.833 RESID 57 (R): CA 59.838 59.838 59.677 0.161 RESID 57 (R): CB 30.630 30.630 30.233 0.397 RESID 57 (R): H 8.631 8.631 8.442 0.189 RESID 58 (G): N 107.151 107.151 105.024 2.127 RESID 58 (G): C 175.210 175.210 175.441 -0.231 RESID 58 (G): CA 47.621 47.621 46.673 0.948 RESID 58 (G): H 9.688 9.688 7.985 1.703 RESID 59 (W): N 119.956 119.956 121.426 -1.470 RESID 59 (W): HA 4.227 4.227 4.526 -0.299 RESID 59 (W): C 177.529 177.529 178.621 -1.092 RESID 59 (W): CA 59.681 59.681 58.676 1.005 RESID 59 (W): CB 29.092 29.092 29.394 -0.302 RESID 59 (W): H 7.534 7.534 7.474 0.060 RESID 60 (E): N 118.374 118.374 118.986 -0.612 RESID 60 (E): HA 3.890 3.890 4.197 -0.307 RESID 60 (E): C 178.377 178.377 179.333 -0.956 RESID 60 (E): CA 61.081 61.081 59.974 1.107 RESID 60 (E): CB 29.417 29.417 29.537 -0.120 RESID 60 (E): H 7.275 7.275 8.027 -0.752 RESID 61 (E): N 113.896 113.896 117.844 -3.948 RESID 61 (E): HA 4.149 4.149 4.336 -0.187 RESID 61 (E): C 179.320 179.320 178.310 1.010 RESID 61 (E): CA 58.633 58.633 57.755 0.878 RESID 61 (E): CB 29.872 29.872 29.860 0.012 RESID 61 (E): H 8.390 8.390 8.217 0.173 RESID 62 (G): N 106.899 106.899 108.282 -1.383 RESID 62 (G): C 174.585 174.585 176.204 -1.619 RESID 62 (G): CA 47.194 47.194 46.267 0.927 RESID 62 (G): H 7.932 7.932 7.714 0.218 RESID 63 (V): N 120.730 120.730 122.711 -1.981 RESID 63 (V): HA 3.927 3.927 3.869 0.058 RESID 63 (V): C 177.334 177.334 177.424 -0.090 RESID 63 (V): CA 65.419 65.419 64.177 1.242 RESID 63 (V): CB 31.126 31.126 31.634 -0.508 RESID 63 (V): H 8.688 8.688 8.535 0.153 RESID 64 (A): N 117.132 117.132 120.624 -3.492 RESID 64 (A): HA 4.014 4.014 4.317 -0.303 RESID 64 (A): C 177.759 177.759 178.174 -0.415 RESID 64 (A): CA 54.526 54.526 53.938 0.588 RESID 64 (A): CB 18.715 18.715 18.480 0.235 RESID 64 (A): H 7.160 7.160 8.051 -0.891 RESID 65 (Q): N 112.231 112.231 116.270 -4.039 RESID 65 (Q): HA 4.359 4.359 4.370 -0.011 RESID 65 (Q): C 175.568 175.568 175.854 -0.286 RESID 65 (Q): CA 55.459 55.459 56.029 -0.570 RESID 65 (Q): CB 30.028 30.028 29.519 0.509 RESID 65 (Q): H 7.143 7.143 7.844 -0.701 RESID 66 (M): N 122.412 122.412 118.418 3.994 RESID 66 (M): HA 4.788 4.788 4.799 -0.011 RESID 66 (M): C 172.467 172.467 174.953 -2.486 RESID 66 (M): CA 55.118 55.118 54.207 0.911 RESID 66 (M): CB 35.667 35.667 34.953 0.714 RESID 66 (M): H 7.965 7.965 7.515 0.450 RESID 67 (S): N 107.611 107.611 114.170 -6.559 RESID 67 (S): HA 4.833 4.833 4.460 0.373 RESID 67 (S): C 176.275 176.275 174.355 1.920 RESID 67 (S): CA 54.465 54.465 56.046 -1.581 RESID 67 (S): CB 65.982 65.982 64.911 1.071 RESID 67 (S): H 8.182 8.182 8.136 0.046 RESID 68 (V): N 119.266 119.266 121.006 -1.740 RESID 68 (V): HA 3.105 3.105 3.588 -0.483 RESID 68 (V): C 176.390 176.390 176.786 -0.396 RESID 68 (V): CA 67.074 67.074 64.997 2.077 RESID 68 (V): CB 31.503 31.503 30.814 0.690 RESID 68 (V): H 7.650 7.650 8.199 -0.549 RESID 69 (G): N 116.900 116.900 114.152 2.748 RESID 69 (G): C 173.934 173.934 173.769 0.165 RESID 69 (G): CA 44.407 44.407 44.973 -0.566 RESID 69 (G): H 8.855 8.855 8.652 0.203 RESID 70 (Q): N 123.210 123.210 120.696 2.514 RESID 70 (Q): HA 4.035 4.035 4.766 -0.731 RESID 70 (Q): C 173.663 173.663 174.437 -0.774 RESID 70 (Q): CA 55.788 55.788 54.783 1.005 RESID 70 (Q): CB 30.551 30.551 31.394 -0.843 RESID 70 (Q): H 8.607 8.607 7.933 0.674 RESID 71 (R): N 124.586 124.586 126.206 -1.620 RESID 71 (R): HA 5.660 5.660 4.835 0.825 RESID 71 (R): C 175.582 175.582 173.974 1.608 RESID 71 (R): CA 53.936 53.936 54.700 -0.764 RESID 71 (R): CB 33.739 33.739 32.553 1.186 RESID 71 (R): H 8.802 8.802 8.643 0.159 RESID 75 (T): N 121.856 121.856 121.387 0.469 RESID 75 (T): HA 5.052 5.052 4.765 0.287 RESID 75 (T): C 175.079 175.079 173.575 1.504 RESID 75 (T): CA 63.355 63.355 62.516 0.839 RESID 75 (T): CB 68.790 68.790 69.152 -0.362 RESID 75 (T): H 8.884 8.884 8.856 0.028 RESID 76 (I): N 129.859 129.859 128.770 1.089 RESID 76 (I): HA 4.680 4.680 4.529 0.151 RESID 76 (I): C 173.943 173.943 175.357 -1.414 RESID 76 (I): CA 60.898 60.898 58.512 2.386 RESID 76 (I): CB 41.236 41.236 39.762 1.474 RESID 76 (I): H 9.864 9.864 8.698 1.166 RESID 77 (S): N 123.243 123.243 120.714 2.529 RESID 77 (S): HA 4.732 4.732 5.071 -0.339 RESID 77 (S): C 173.647 173.647 174.048 -0.401 RESID 77 (S): CA 57.726 57.726 55.099 2.627 RESID 77 (S): CB 62.763 62.763 63.495 -0.732 RESID 77 (S): H 8.612 8.612 8.657 -0.045 RESID 78 (P): HA 4.488 4.488 4.402 0.086 RESID 78 (P): C 180.133 180.133 177.308 2.825 RESID 78 (P): CA 65.828 65.828 65.092 0.736 RESID 78 (P): CB 30.995 30.995 32.241 -1.246 RESID 79 (D): N 115.934 115.934 115.822 0.112 RESID 79 (D): HA 4.390 4.390 4.567 -0.177 RESID 79 (D): C 176.810 176.810 177.336 -0.526 RESID 79 (D): CA 56.159 56.159 56.488 -0.329 RESID 79 (D): CB 39.361 39.361 41.097 -1.736 RESID 79 (D): H 8.799 8.799 8.725 0.074 RESID 80 (Y): N 120.969 120.969 118.846 2.123 RESID 80 (Y): HA 4.377 4.377 4.446 -0.069 RESID 80 (Y): C 173.332 173.332 176.538 -3.206 RESID 80 (Y): CA 57.597 57.597 59.736 -2.139 RESID 80 (Y): CB 38.903 38.903 39.909 -1.006 RESID 80 (Y): H 8.116 8.116 7.788 0.328 RESID 81 (A): N 125.669 125.669 122.823 2.846 RESID 81 (A): HA 4.421 4.421 4.004 0.417 RESID 81 (A): C 175.888 175.888 177.283 -1.395 RESID 81 (A): CA 51.701 51.701 54.543 -2.842 RESID 81 (A): CB 19.334 19.334 19.109 0.225 RESID 81 (A): H 7.801 7.801 8.380 -0.579 RESID 82 (Y): N 122.080 122.080 114.863 7.217 RESID 82 (Y): HA 4.566 4.566 4.592 -0.026 RESID 82 (Y): C 176.653 176.653 176.516 0.137 RESID 82 (Y): CA 58.865 58.865 58.485 0.380 RESID 82 (Y): CB 37.995 37.995 41.714 -3.719 RESID 82 (Y): H 9.321 9.321 7.618 1.703 RESID 83 (G): N 108.394 108.394 106.619 1.775 RESID 83 (G): C 175.214 175.214 172.808 2.406 RESID 83 (G): CA 46.827 46.827 45.294 1.533 RESID 83 (G): H 8.535 8.535 7.919 0.616 RESID 84 (A): HA 3.273 3.273 4.239 -0.966 RESID 84 (A): C 177.536 177.536 177.768 -0.232 RESID 84 (A): CA 53.514 53.514 53.750 -0.236 RESID 84 (A): CB 19.318 19.318 19.118 0.200 RESID 85 (T): N 109.341 109.341 113.326 -3.985 RESID 85 (T): HA 4.038 4.038 4.214 -0.176 RESID 85 (T): C 177.149 177.149 175.224 1.925 RESID 85 (T): CA 64.040 64.040 62.269 1.771 RESID 85 (T): CB 69.466 69.466 69.523 -0.057 RESID 85 (T): H 7.927 7.927 7.916 0.011 RESID 86 (G): N 106.961 106.961 108.785 -1.824 RESID 86 (G): C 171.567 171.567 173.056 -1.489 RESID 86 (G): CA 45.151 45.151 44.556 0.596 RESID 86 (G): H 7.341 7.341 7.646 -0.305 RESID 87 (H): N 121.870 121.870 120.354 1.516 RESID 87 (H): HA 4.967 4.967 4.661 0.306 RESID 87 (H): C 172.750 172.750 173.664 -0.914 RESID 87 (H): CA 53.029 53.029 52.644 0.385 RESID 87 (H): CB 32.349 32.349 30.648 1.701 RESID 87 (H): H 8.799 8.799 8.036 0.763 RESID 88 (P): HA 4.132 4.132 4.299 -0.167 RESID 88 (P): C 176.585 176.585 177.409 -0.824 RESID 88 (P): CA 65.123 65.123 63.670 1.453 RESID 88 (P): CB 31.851 31.851 31.718 0.133 RESID 89 (G): N 113.445 113.445 113.252 0.193 RESID 89 (G): C 174.030 174.030 174.715 -0.685 RESID 89 (G): CA 45.251 45.251 45.134 0.117 RESID 89 (G): H 8.571 8.571 8.696 -0.125 RESID 90 (I): N 118.128 118.128 121.128 -3.000 RESID 90 (I): HA 4.252 4.252 4.218 0.034 RESID 90 (I): C 174.403 174.403 175.911 -1.508 RESID 90 (I): CA 62.855 62.855 62.528 0.327 RESID 90 (I): CB 41.565 41.565 39.038 2.527 RESID 90 (I): H 8.103 8.103 7.628 0.475 RESID 91 (I): N 119.444 119.444 120.409 -0.965 RESID 91 (I): HA 4.506 4.506 4.332 0.174 RESID 91 (I): C 174.345 174.345 173.823 0.522 RESID 91 (I): CA 56.335 56.335 56.997 -0.662 RESID 91 (I): CB 40.719 40.719 36.702 4.017 RESID 91 (I): H 8.241 8.241 7.539 0.702 RESID 92 (P): HA 4.717 4.717 4.690 0.027 RESID 92 (P): CB 31.011 31.011 31.379 -0.368 RESID 93 (P): HA 3.617 3.617 4.303 -0.686 RESID 93 (P): C 175.714 175.714 176.976 -1.262 RESID 93 (P): CA 63.618 63.618 63.093 0.525 RESID 93 (P): CB 33.171 33.171 32.378 0.793 RESID 94 (H): N 115.851 115.851 116.622 -0.771 RESID 94 (H): HA 3.804 3.804 4.164 -0.360 RESID 94 (H): C 173.821 173.821 173.744 0.077 RESID 94 (H): CA 57.145 57.145 57.541 -0.396 RESID 94 (H): CB 27.977 27.977 27.718 0.259 RESID 94 (H): H 7.934 7.934 8.516 -0.582 RESID 95 (A): N 122.072 122.072 120.984 1.088 RESID 95 (A): HA 4.459 4.459 4.629 -0.170 RESID 95 (A): C 177.246 177.246 175.699 1.547 RESID 95 (A): CA 52.728 52.728 50.956 1.772 RESID 95 (A): CB 20.567 20.567 21.841 -1.274 RESID 95 (A): H 7.706 7.706 7.764 -0.058 RESID 96 (T): N 122.875 122.875 118.785 4.090 RESID 96 (T): HA 4.650 4.650 4.532 0.118 RESID 96 (T): C 173.818 173.818 173.744 0.074 RESID 96 (T): CA 63.778 63.778 63.109 0.669 RESID 96 (T): CB 69.588 69.588 69.743 -0.155 RESID 96 (T): H 8.448 8.448 8.246 0.202 RESID 97 (L): N 124.809 124.809 124.935 -0.126 RESID 97 (L): HA 5.110 5.110 4.660 0.450 RESID 97 (L): C 175.041 175.041 175.268 -0.227 RESID 97 (L): CA 52.832 52.832 54.048 -1.216 RESID 97 (L): CB 46.391 46.391 45.246 1.145 RESID 97 (L): H 8.725 8.725 9.033 -0.308 RESID 98 (V): N 121.081 121.081 119.130 1.951 RESID 98 (V): HA 5.215 5.215 4.506 0.709 RESID 98 (V): C 175.150 175.150 174.414 0.736 RESID 98 (V): CA 60.662 60.662 61.614 -0.952 RESID 98 (V): CB 34.355 34.355 33.740 0.615 RESID 98 (V): H 8.692 8.692 8.710 -0.018 RESID 99 (F): N 123.638 123.638 126.167 -2.529 RESID 99 (F): HA 5.754 5.754 5.706 0.048 RESID 99 (F): C 174.328 174.328 174.203 0.125 RESID 99 (F): CA 55.196 55.196 56.405 -1.209 RESID 99 (F): CB 43.396 43.396 43.745 -0.349 RESID 99 (F): H 9.724 9.724 9.250 0.474 RESID 100 (D): N 124.358 124.358 124.438 -0.080 RESID 100 (D): HA 5.164 5.164 5.055 0.109 RESID 100 (D): C 176.946 176.946 175.375 1.571 RESID 100 (D): CA 52.778 52.778 53.373 -0.595 RESID 100 (D): CB 42.320 42.320 43.319 -0.999 RESID 100 (D): H 8.775 8.775 8.557 0.218 RESID 101 (V): N 126.428 126.428 120.420 6.008 RESID 101 (V): HA 5.057 5.057 5.424 -0.367 RESID 101 (V): C 172.620 172.620 173.973 -1.353 RESID 101 (V): CA 61.041 61.041 59.219 1.822 RESID 101 (V): CB 35.481 35.481 35.020 0.461 RESID 101 (V): H 9.513 9.513 7.713 1.800 RESID 102 (E): N 128.393 128.393 121.164 7.229 RESID 102 (E): HA 5.392 5.392 4.902 0.490 RESID 102 (E): C 175.174 175.174 175.079 0.095 RESID 102 (E): CA 53.979 53.979 53.846 0.133 RESID 102 (E): CB 33.852 33.852 32.837 1.015 RESID 102 (E): H 9.285 9.285 8.187 1.098 RESID 103 (L): N 128.290 128.290 125.726 2.564 RESID 103 (L): HA 4.671 4.671 4.319 0.352 RESID 103 (L): C 174.266 174.266 175.851 -1.585 RESID 103 (L): CA 54.356 54.356 54.688 -0.332 RESID 103 (L): CB 41.465 41.465 40.515 0.950 RESID 103 (L): H 8.613 8.613 8.786 -0.173 N HA C CA CB H RESID -1 (S): 2.084 0.056 -0.185 -0.456 0.161 0.435 RESID 0 (M): -1.391 -0.146 -0.823 -1.085 0.207 0.008 RESID 1 (G): 5.987 ----- -0.311 0.770 ----- 0.052 RESID 2 (V): -4.042 -0.109 -1.159 -0.079 0.735 0.236 RESID 3 (Q): -1.903 0.044 0.072 -0.508 0.303 0.204 RESID 4 (V): -0.125 0.219 -0.095 0.284 0.472 0.146 RESID 5 (E): 0.918 0.137 0.228 0.348 1.949 0.276 RESID 6 (T): 4.785 -0.351 -0.565 3.452 -0.445 0.528 RESID 7 (I): 2.010 -0.218 -0.446 1.428 0.210 0.307 RESID 8 (S): -0.660 0.036 -0.331 0.697 -0.412 0.319 RESID 9 (P): ----- -0.270 0.926 1.179 0.112 ----- RESID 10 (G): -4.533 ----- 0.079 -0.888 ----- 0.342 RESID 11 (D): -2.485 -0.260 0.967 -0.642 -2.715 -0.008 RESID 12 (G): 0.858 ----- -1.115 0.167 ----- 0.608 RESID 13 (R): 0.742 0.048 0.211 1.075 2.843 0.516 RESID 14 (T): 7.163 -0.414 -0.488 0.249 -2.606 2.605 RESID 15 (F): -1.505 0.155 -0.375 -0.558 0.458 -0.557 RESID 19 (G): -1.345 ----- 0.814 -0.266 ----- -0.084 RESID 20 (Q): -1.051 -0.400 -0.501 2.810 0.922 0.240 RESID 21 (T): 3.164 -0.258 -0.892 0.198 -0.803 0.612 RESID 22 (C): 0.329 -0.385 -1.101 0.306 -0.670 0.317 RESID 23 (V): -4.625 0.305 0.772 -0.930 0.412 -0.838 RESID 24 (V): -1.708 0.816 1.105 -1.434 -0.266 0.763 RESID 25 (H): -5.014 0.723 2.616 -1.062 3.602 0.317 RESID 26 (Y): -3.776 0.826 -0.929 0.680 3.604 1.379 RESID 27 (T): 1.850 0.040 -0.587 1.340 1.977 0.021 RESID 28 (G): 1.597 ----- -0.136 2.174 ----- 0.135 RESID 29 (M): 1.363 0.690 0.005 0.129 1.091 0.432 RESID 30 (L): -4.073 0.516 0.548 -1.764 -0.988 -0.344 RESID 31 (E): -0.182 -0.180 -0.795 0.532 0.201 0.121 RESID 32 (D): 0.091 -0.263 0.916 -0.738 -1.674 -0.445 RESID 37 (D): -3.136 0.139 0.930 -0.687 0.849 -0.957 RESID 38 (S): -0.863 -0.182 0.691 0.321 -0.524 -0.313 RESID 39 (S): 3.216 -0.179 0.665 1.284 -1.375 -0.188 RESID 40 (R): 4.692 -0.713 1.465 0.506 -0.740 -0.066 RESID 41 (D): -3.175 -0.189 -0.415 -0.212 -0.463 -0.968 RESID 42 (R): -1.969 0.009 -0.240 0.328 0.982 -0.824 RESID 49 (M): 3.128 -0.418 1.167 0.175 -0.924 0.634 RESID 50 (L): 7.798 -0.484 -0.304 2.941 -0.080 0.689 RESID 54 (E): -2.208 -0.027 0.123 -0.455 0.706 0.524 RESID 55 (V): -5.402 0.122 0.392 -2.053 1.835 -0.487 RESID 56 (I): -2.161 -0.222 0.992 1.319 0.245 0.033 RESID 57 (R): 1.005 0.028 0.833 0.161 0.397 0.189 RESID 58 (G): 2.127 ----- -0.231 0.948 ----- 1.703 RESID 59 (W): -1.470 -0.299 -1.092 1.005 -0.302 0.060 RESID 60 (E): -0.612 -0.307 -0.956 1.107 -0.120 -0.752 RESID 61 (E): -3.948 -0.187 1.010 0.878 0.012 0.173 RESID 62 (G): -1.383 ----- -1.619 0.927 ----- 0.218 RESID 63 (V): -1.981 0.058 -0.090 1.242 -0.508 0.153 RESID 64 (A): -3.492 -0.303 -0.415 0.588 0.235 -0.891 RESID 65 (Q): -4.039 -0.011 -0.286 -0.570 0.509 -0.701 RESID 66 (M): 3.994 -0.011 -2.486 0.911 0.714 0.450 RESID 67 (S): -6.559 0.373 1.920 -1.581 1.071 0.046 RESID 68 (V): -1.740 -0.483 -0.396 2.077 0.690 -0.549 RESID 69 (G): 2.748 ----- 0.165 -0.566 ----- 0.203 RESID 70 (Q): 2.514 -0.731 -0.774 1.005 -0.843 0.674 RESID 71 (R): -1.620 0.825 1.608 -0.764 1.186 0.159 RESID 75 (T): 0.469 0.287 1.504 0.839 -0.362 0.028 RESID 76 (I): 1.089 0.151 -1.414 2.386 1.474 1.166 RESID 77 (S): 2.529 -0.339 -0.401 2.627 -0.732 -0.045 RESID 78 (P): ----- 0.086 2.825 0.736 -1.246 ----- RESID 79 (D): 0.112 -0.177 -0.526 -0.329 -1.736 0.074 RESID 80 (Y): 2.123 -0.069 -3.206 -2.139 -1.006 0.328 RESID 81 (A): 2.846 0.417 -1.395 -2.842 0.225 -0.579 RESID 82 (Y): 7.217 -0.026 0.137 0.380 -3.719 1.703 RESID 83 (G): 1.775 ----- 2.406 1.533 ----- 0.616 RESID 84 (A): ----- -0.966 -0.232 -0.236 0.200 ----- RESID 85 (T): -3.985 -0.176 1.925 1.771 -0.057 0.011 RESID 86 (G): -1.824 ----- -1.489 0.596 ----- -0.305 RESID 87 (H): 1.516 0.306 -0.914 0.385 1.701 0.763 RESID 88 (P): ----- -0.167 -0.824 1.453 0.133 ----- RESID 89 (G): 0.193 ----- -0.685 0.117 ----- -0.125 RESID 90 (I): -3.000 0.034 -1.508 0.327 2.527 0.475 RESID 91 (I): -0.965 0.174 0.522 -0.662 4.017 0.702 RESID 92 (P): ----- 0.027 ----- ----- -0.368 ----- RESID 93 (P): ----- -0.686 -1.262 0.525 0.793 ----- RESID 94 (H): -0.771 -0.360 0.077 -0.396 0.259 -0.582 RESID 95 (A): 1.088 -0.170 1.547 1.772 -1.274 -0.058 RESID 96 (T): 4.090 0.118 0.074 0.669 -0.155 0.202 RESID 97 (L): -0.126 0.450 -0.227 -1.216 1.145 -0.308 RESID 98 (V): 1.951 0.709 0.736 -0.952 0.615 -0.018 RESID 99 (F): -2.529 0.048 0.125 -1.209 -0.349 0.474 RESID 100 (D): -0.080 0.109 1.571 -0.595 -0.999 0.218 RESID 101 (V): 6.008 -0.367 -1.353 1.822 0.461 1.800 RESID 102 (E): 7.229 0.490 0.095 0.133 1.015 1.098 RESID 103 (L): 2.564 0.352 -1.585 -0.332 0.950 -0.173 DATA CS_STAT_INFO N RMS: 3.175 ppm Count: 80 Average Difference: -0.119 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 98 Average Difference: 0.031 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 86 Average Difference: 0.033 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 86 Average Difference: -0.300 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 76 Average Difference: -0.209 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 80 Average Difference: -0.192 +/- 0.635 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.888 -0.403 RESID -2 (P): C 176.570 176.570 176.602 -0.032 RESID -2 (P): CA 63.243 63.243 62.656 0.587 RESID -2 (P): CB 32.290 32.290 32.903 -0.613 RESID -1 (S): N 116.659 116.659 117.588 -0.929 RESID -1 (S): HA 4.422 4.422 4.429 -0.007 RESID -1 (S): C 174.384 174.384 174.916 -0.532 RESID -1 (S): CA 58.230 58.230 58.901 -0.671 RESID -1 (S): CB 63.838 63.838 63.524 0.314 RESID -1 (S): H 8.542 8.542 8.710 -0.168 RESID 0 (M): N 122.115 122.115 120.616 1.499 RESID 0 (M): HA 4.441 4.441 4.646 -0.204 RESID 0 (M): C 176.182 176.182 176.117 0.065 RESID 0 (M): CA 55.346 55.346 56.001 -0.655 RESID 0 (M): CB 33.248 33.248 34.189 -0.941 RESID 0 (M): H 8.356 8.356 7.657 0.699 RESID 1 (G): N 110.724 110.724 106.559 4.165 RESID 1 (G): C 172.468 172.468 172.462 0.006 RESID 1 (G): CA 45.585 45.585 44.593 0.992 RESID 1 (G): H 8.157 8.157 8.388 -0.231 RESID 2 (V): N 117.765 117.765 122.271 -4.506 RESID 2 (V): HA 4.889 4.889 5.099 -0.210 RESID 2 (V): C 173.396 173.396 174.236 -0.840 RESID 2 (V): CA 59.731 59.731 59.375 0.356 RESID 2 (V): CB 34.600 34.600 33.431 1.169 RESID 2 (V): H 7.471 7.471 7.307 0.164 RESID 3 (Q): N 126.962 126.962 128.336 -1.374 RESID 3 (Q): HA 4.686 4.686 4.666 0.020 RESID 3 (Q): C 174.658 174.658 174.782 -0.124 RESID 3 (Q): CA 54.379 54.379 54.902 -0.523 RESID 3 (Q): CB 31.669 31.669 31.423 0.246 RESID 3 (Q): H 8.514 8.514 8.193 0.321 RESID 4 (V): N 125.396 125.396 125.735 -0.339 RESID 4 (V): HA 4.520 4.520 4.308 0.212 RESID 4 (V): C 175.411 175.411 175.345 0.066 RESID 4 (V): CA 61.993 61.993 61.919 0.074 RESID 4 (V): CB 33.355 33.355 32.843 0.512 RESID 4 (V): H 8.823 8.823 8.687 0.136 RESID 5 (E): N 128.706 128.706 128.168 0.538 RESID 5 (E): HA 4.782 4.782 4.638 0.144 RESID 5 (E): C 175.830 175.830 175.540 0.290 RESID 5 (E): CA 54.451 54.451 54.556 -0.105 RESID 5 (E): CB 32.818 32.818 31.536 1.282 RESID 5 (E): H 9.024 9.024 8.684 0.340 RESID 6 (T): N 124.408 124.408 120.215 4.193 RESID 6 (T): HA 3.898 3.898 4.238 -0.340 RESID 6 (T): C 173.675 173.675 174.163 -0.488 RESID 6 (T): CA 66.715 66.715 63.773 2.942 RESID 6 (T): CB 68.934 68.934 69.138 -0.204 RESID 6 (T): H 9.173 9.173 8.690 0.483 RESID 7 (I): N 129.476 129.476 127.026 2.450 RESID 7 (I): HA 4.071 4.071 4.327 -0.256 RESID 7 (I): C 175.768 175.768 176.497 -0.729 RESID 7 (I): CA 63.285 63.285 62.058 1.227 RESID 7 (I): CB 39.659 39.659 39.439 0.220 RESID 7 (I): H 9.329 9.329 9.050 0.279 RESID 8 (S): N 114.774 114.774 115.746 -0.972 RESID 8 (S): HA 4.987 4.987 4.956 0.031 RESID 8 (S): C 171.895 171.895 172.201 -0.306 RESID 8 (S): CA 55.577 55.577 55.026 0.551 RESID 8 (S): CB 64.384 64.384 64.797 -0.413 RESID 8 (S): H 8.300 8.300 8.067 0.233 RESID 9 (P): HA 4.331 4.331 4.606 -0.275 RESID 9 (P): C 177.628 177.628 176.560 1.068 RESID 9 (P): CA 63.646 63.646 62.564 1.082 RESID 9 (P): CB 32.910 32.910 32.307 0.603 RESID 10 (G): N 107.910 107.910 112.327 -4.417 RESID 10 (G): C 174.203 174.203 174.114 0.089 RESID 10 (G): CA 44.176 44.176 45.047 -0.871 RESID 10 (G): H 8.464 8.464 8.126 0.338 RESID 11 (D): N 118.911 118.911 121.391 -2.480 RESID 11 (D): HA 4.289 4.289 4.551 -0.262 RESID 11 (D): C 178.317 178.317 177.343 0.974 RESID 11 (D): CA 54.629 54.629 55.267 -0.638 RESID 11 (D): CB 39.382 39.382 42.108 -2.725 RESID 11 (D): H 8.049 8.049 8.048 0.001 RESID 12 (G): N 108.262 108.262 107.409 0.853 RESID 12 (G): C 173.279 173.279 174.398 -1.119 RESID 12 (G): CA 46.049 46.049 45.883 0.166 RESID 12 (G): H 8.719 8.719 8.110 0.609 RESID 13 (R): N 117.671 117.671 116.695 0.976 RESID 13 (R): HA 4.709 4.709 4.645 0.064 RESID 13 (R): C 175.038 175.038 175.056 -0.018 RESID 13 (R): CA 56.794 56.794 55.667 1.127 RESID 13 (R): CB 34.416 34.416 31.483 2.933 RESID 13 (R): H 8.539 8.539 8.030 0.509 RESID 14 (T): N 125.323 125.323 118.453 6.870 RESID 14 (T): HA 4.205 4.205 4.581 -0.376 RESID 14 (T): C 172.353 172.353 172.926 -0.573 RESID 14 (T): CA 62.060 62.060 61.025 1.035 RESID 14 (T): CB 66.395 66.395 69.323 -2.928 RESID 14 (T): H 10.197 10.197 7.581 2.616 RESID 15 (F): N 124.865 124.865 126.153 -1.288 RESID 15 (F): HA 5.232 5.232 5.196 0.036 RESID 15 (F): C 174.388 174.388 174.760 -0.372 RESID 15 (F): CA 54.495 54.495 54.941 -0.446 RESID 15 (F): CB 39.883 39.883 39.206 0.677 RESID 15 (F): H 8.086 8.086 8.724 -0.638 RESID 19 (G): N 112.901 112.901 112.467 0.434 RESID 19 (G): C 174.204 174.204 173.268 0.936 RESID 19 (G): CA 44.943 44.943 44.909 0.034 RESID 19 (G): H 8.682 8.682 8.363 0.319 RESID 20 (Q): N 118.698 118.698 119.486 -0.788 RESID 20 (Q): HA 4.497 4.497 4.561 -0.064 RESID 20 (Q): C 174.974 174.974 174.650 0.324 RESID 20 (Q): CA 56.335 56.335 54.143 2.192 RESID 20 (Q): CB 30.891 30.891 29.747 1.144 RESID 20 (Q): H 8.103 8.103 7.738 0.365 RESID 21 (T): N 119.715 119.715 116.317 3.398 RESID 21 (T): HA 4.457 4.457 4.707 -0.250 RESID 21 (T): C 173.797 173.797 174.138 -0.341 RESID 21 (T): CA 63.067 63.067 62.198 0.869 RESID 21 (T): CB 68.825 68.825 69.763 -0.938 RESID 21 (T): H 8.729 8.729 8.492 0.237 RESID 22 (C): N 126.008 126.008 124.989 1.019 RESID 22 (C): HA 4.269 4.269 4.691 -0.422 RESID 22 (C): C 172.458 172.458 173.066 -0.608 RESID 22 (C): CA 58.011 58.011 57.353 0.658 RESID 22 (C): CB 28.794 28.794 28.883 -0.088 RESID 22 (C): H 8.826 8.826 8.469 0.357 RESID 23 (V): N 123.456 123.456 129.414 -5.958 RESID 23 (V): HA 4.595 4.595 4.353 0.242 RESID 23 (V): C 175.899 175.899 174.813 1.086 RESID 23 (V): CA 61.411 61.411 62.718 -1.308 RESID 23 (V): CB 31.277 31.277 31.412 -0.135 RESID 23 (V): H 8.063 8.063 8.788 -0.725 RESID 24 (V): N 118.126 118.126 120.664 -2.538 RESID 24 (V): HA 5.852 5.852 4.971 0.881 RESID 24 (V): C 175.589 175.589 174.459 1.130 RESID 24 (V): CA 57.962 57.962 59.776 -1.814 RESID 24 (V): CB 35.885 35.885 36.425 -0.540 RESID 24 (V): H 9.620 9.620 8.819 0.801 RESID 25 (H): N 118.824 118.824 122.104 -3.280 RESID 25 (H): HA 5.865 5.865 5.091 0.774 RESID 25 (H): C 176.663 176.663 174.748 1.915 RESID 25 (H): CA 54.463 54.463 55.673 -1.210 RESID 25 (H): CB 35.454 35.454 31.526 3.928 RESID 25 (H): H 8.579 8.579 8.328 0.251 RESID 26 (Y): N 118.524 118.524 122.744 -4.220 RESID 26 (Y): HA 6.441 6.441 5.535 0.906 RESID 26 (Y): C 173.864 173.864 174.724 -0.860 RESID 26 (Y): CA 55.934 55.934 55.221 0.713 RESID 26 (Y): CB 44.380 44.380 40.950 3.430 RESID 26 (Y): H 9.937 9.937 8.997 0.940 RESID 27 (T): N 117.098 117.098 115.768 1.330 RESID 27 (T): HA 4.482 4.482 4.745 -0.263 RESID 27 (T): C 172.648 172.648 173.508 -0.860 RESID 27 (T): CA 63.163 63.163 61.686 1.477 RESID 27 (T): CB 72.324 72.324 70.608 1.716 RESID 27 (T): H 8.716 8.716 8.577 0.139 RESID 28 (G): N 115.590 115.590 113.884 1.706 RESID 28 (G): C 171.083 171.083 171.454 -0.371 RESID 28 (G): CA 45.419 45.419 43.192 2.227 RESID 28 (G): H 9.316 9.316 9.344 -0.028 RESID 29 (M): N 125.723 125.723 124.757 0.966 RESID 29 (M): HA 5.251 5.251 4.655 0.596 RESID 29 (M): C 175.508 175.508 175.637 -0.129 RESID 29 (M): CA 54.221 54.221 54.133 0.088 RESID 29 (M): CB 37.913 37.913 36.414 1.499 RESID 29 (M): H 9.192 9.192 8.828 0.364 RESID 30 (L): N 119.150 119.150 123.858 -4.708 RESID 30 (L): HA 4.772 4.772 4.229 0.543 RESID 30 (L): C 179.278 179.278 178.746 0.532 RESID 30 (L): CA 54.169 54.169 55.965 -1.796 RESID 30 (L): CB 41.634 41.634 42.615 -0.981 RESID 30 (L): H 8.433 8.433 8.848 -0.415 RESID 31 (E): N 120.636 120.636 120.953 -0.317 RESID 31 (E): HA 3.816 3.816 4.011 -0.195 RESID 31 (E): C 176.568 176.568 177.397 -0.829 RESID 31 (E): CA 59.788 59.788 59.195 0.593 RESID 31 (E): CB 29.883 29.883 29.696 0.187 RESID 31 (E): H 9.110 9.110 9.007 0.103 RESID 32 (D): N 115.429 115.429 115.279 0.150 RESID 32 (D): HA 4.420 4.420 4.700 -0.280 RESID 32 (D): C 177.209 177.209 176.281 0.928 RESID 32 (D): CA 53.556 53.556 54.430 -0.874 RESID 32 (D): CB 40.030 40.030 41.538 -1.508 RESID 32 (D): H 7.826 7.826 8.308 -0.482 RESID 37 (D): N 118.871 118.871 122.160 -3.289 RESID 37 (D): HA 4.827 4.827 4.963 -0.136 RESID 37 (D): C 174.807 174.807 173.930 0.877 RESID 37 (D): CA 54.739 54.739 54.900 -0.161 RESID 37 (D): CB 44.386 44.386 44.138 0.248 RESID 37 (D): H 6.765 6.765 7.741 -0.976 RESID 38 (S): N 118.532 118.532 120.654 -2.122 RESID 38 (S): HA 4.581 4.581 4.913 -0.332 RESID 38 (S): C 174.967 174.967 175.086 -0.119 RESID 38 (S): CA 57.033 57.033 57.007 0.026 RESID 38 (S): CB 64.862 64.862 65.535 -0.673 RESID 38 (S): H 8.196 8.196 8.368 -0.172 RESID 39 (S): N 124.920 124.920 120.552 4.368 RESID 39 (S): HA 4.131 4.131 4.412 -0.281 RESID 39 (S): C 177.101 177.101 176.542 0.559 RESID 39 (S): CA 61.690 61.690 60.603 1.087 RESID 39 (S): CB 61.632 61.632 63.414 -1.782 RESID 39 (S): H 7.872 7.872 8.022 -0.150 RESID 40 (R): N 124.309 124.309 120.929 3.380 RESID 40 (R): HA 3.607 3.607 4.312 -0.705 RESID 40 (R): C 179.844 179.844 178.366 1.478 RESID 40 (R): CA 58.859 58.859 58.426 0.433 RESID 40 (R): CB 28.763 28.763 29.462 -0.699 RESID 40 (R): H 7.617 7.617 7.880 -0.263 RESID 41 (D): N 118.394 118.394 120.412 -2.018 RESID 41 (D): HA 4.314 4.314 4.470 -0.156 RESID 41 (D): C 176.750 176.750 177.184 -0.434 RESID 41 (D): CA 56.536 56.536 56.950 -0.414 RESID 41 (D): CB 40.095 40.095 40.337 -0.242 RESID 41 (D): H 7.079 7.079 8.566 -1.487 RESID 42 (R): N 115.037 115.037 117.146 -2.109 RESID 42 (R): HA 4.431 4.431 4.437 -0.006 RESID 42 (R): C 175.430 175.430 175.679 -0.249 RESID 42 (R): CA 56.099 56.099 55.804 0.295 RESID 42 (R): CB 31.577 31.577 30.660 0.917 RESID 42 (R): H 6.859 6.859 7.783 -0.924 RESID 49 (M): N 123.105 123.105 120.540 2.565 RESID 49 (M): HA 4.681 4.681 4.966 -0.285 RESID 49 (M): C 176.492 176.492 175.062 1.430 RESID 49 (M): CA 54.487 54.487 54.605 -0.118 RESID 49 (M): CB 33.755 33.755 35.265 -1.510 RESID 49 (M): H 9.261 9.261 8.635 0.626 RESID 50 (L): N 131.689 131.689 123.873 7.816 RESID 50 (L): HA 4.210 4.210 4.681 -0.471 RESID 50 (L): C 177.825 177.825 178.008 -0.183 RESID 50 (L): CA 57.249 57.249 54.303 2.946 RESID 50 (L): CB 41.752 41.752 41.404 0.348 RESID 50 (L): H 8.633 8.633 7.798 0.835 RESID 54 (E): N 117.417 117.417 119.685 -2.268 RESID 54 (E): HA 4.220 4.220 4.254 -0.034 RESID 54 (E): C 176.221 176.221 175.992 0.229 RESID 54 (E): CA 57.447 57.447 57.864 -0.417 RESID 54 (E): CB 31.200 31.200 30.468 0.732 RESID 54 (E): H 9.389 9.389 8.859 0.530 RESID 55 (V): N 108.426 108.426 113.409 -4.983 RESID 55 (V): HA 4.314 4.314 4.215 0.099 RESID 55 (V): C 175.226 175.226 174.662 0.564 RESID 55 (V): CA 57.461 57.461 59.438 -1.977 RESID 55 (V): CB 35.557 35.557 33.988 1.569 RESID 55 (V): H 6.820 6.820 7.283 -0.463 RESID 56 (I): N 111.618 111.618 113.705 -2.087 RESID 56 (I): HA 3.853 3.853 4.101 -0.248 RESID 56 (I): C 177.344 177.344 176.346 0.998 RESID 56 (I): CA 61.975 61.975 60.562 1.413 RESID 56 (I): CB 38.342 38.342 38.164 0.178 RESID 56 (I): H 7.404 7.404 7.389 0.015 RESID 57 (R): N 124.436 124.436 123.569 0.867 RESID 57 (R): HA 4.063 4.063 4.035 0.028 RESID 57 (R): C 179.428 179.428 178.584 0.844 RESID 57 (R): CA 59.838 59.838 59.671 0.167 RESID 57 (R): CB 30.630 30.630 30.238 0.392 RESID 57 (R): H 8.631 8.631 8.432 0.199 RESID 58 (G): N 107.151 107.151 105.071 2.080 RESID 58 (G): C 175.210 175.210 175.452 -0.242 RESID 58 (G): CA 47.621 47.621 46.698 0.923 RESID 58 (G): H 9.688 9.688 7.983 1.705 RESID 59 (W): N 119.956 119.956 121.406 -1.450 RESID 59 (W): HA 4.227 4.227 4.522 -0.295 RESID 59 (W): C 177.529 177.529 178.630 -1.101 RESID 59 (W): CA 59.681 59.681 58.565 1.117 RESID 59 (W): CB 29.092 29.092 29.366 -0.274 RESID 59 (W): H 7.534 7.534 7.473 0.061 RESID 60 (E): N 118.374 118.374 119.111 -0.737 RESID 60 (E): HA 3.890 3.890 4.218 -0.328 RESID 60 (E): C 178.377 178.377 179.312 -0.935 RESID 60 (E): CA 61.081 61.081 59.972 1.109 RESID 60 (E): CB 29.417 29.417 29.495 -0.078 RESID 60 (E): H 7.275 7.275 7.967 -0.692 RESID 61 (E): N 113.896 113.896 117.319 -3.423 RESID 61 (E): HA 4.149 4.149 4.369 -0.220 RESID 61 (E): C 179.320 179.320 178.262 1.058 RESID 61 (E): CA 58.633 58.633 58.160 0.472 RESID 61 (E): CB 29.872 29.872 29.732 0.140 RESID 61 (E): H 8.390 8.390 8.187 0.203 RESID 62 (G): N 106.899 106.899 108.206 -1.307 RESID 62 (G): C 174.585 174.585 176.506 -1.921 RESID 62 (G): CA 47.194 47.194 46.178 1.016 RESID 62 (G): H 7.932 7.932 7.745 0.187 RESID 63 (V): N 120.730 120.730 122.699 -1.969 RESID 63 (V): HA 3.927 3.927 3.882 0.045 RESID 63 (V): C 177.334 177.334 177.465 -0.131 RESID 63 (V): CA 65.419 65.419 64.115 1.304 RESID 63 (V): CB 31.126 31.126 31.550 -0.424 RESID 63 (V): H 8.688 8.688 8.554 0.134 RESID 64 (A): N 117.132 117.132 120.621 -3.489 RESID 64 (A): HA 4.014 4.014 4.317 -0.303 RESID 64 (A): C 177.759 177.759 178.169 -0.410 RESID 64 (A): CA 54.526 54.526 53.926 0.600 RESID 64 (A): CB 18.715 18.715 18.488 0.227 RESID 64 (A): H 7.160 7.160 8.074 -0.914 RESID 65 (Q): N 112.231 112.231 116.238 -4.007 RESID 65 (Q): HA 4.359 4.359 4.362 -0.003 RESID 65 (Q): C 175.568 175.568 175.909 -0.341 RESID 65 (Q): CA 55.459 55.459 56.053 -0.594 RESID 65 (Q): CB 30.028 30.028 29.559 0.469 RESID 65 (Q): H 7.143 7.143 7.857 -0.714 RESID 66 (M): N 122.412 122.412 118.356 4.056 RESID 66 (M): HA 4.788 4.788 4.801 -0.013 RESID 66 (M): C 172.467 172.467 175.032 -2.565 RESID 66 (M): CA 55.118 55.118 54.234 0.884 RESID 66 (M): CB 35.667 35.667 34.842 0.825 RESID 66 (M): H 7.965 7.965 7.502 0.463 RESID 67 (S): N 107.611 107.611 114.114 -6.503 RESID 67 (S): HA 4.833 4.833 4.476 0.357 RESID 67 (S): C 176.275 176.275 174.371 1.904 RESID 67 (S): CA 54.465 54.465 56.083 -1.618 RESID 67 (S): CB 65.982 65.982 64.960 1.022 RESID 67 (S): H 8.182 8.182 8.121 0.061 RESID 68 (V): N 119.266 119.266 121.011 -1.745 RESID 68 (V): HA 3.105 3.105 3.585 -0.480 RESID 68 (V): C 176.390 176.390 176.780 -0.390 RESID 68 (V): CA 67.074 67.074 65.006 2.068 RESID 68 (V): CB 31.503 31.503 30.842 0.661 RESID 68 (V): H 7.650 7.650 8.183 -0.533 RESID 69 (G): N 116.900 116.900 114.168 2.732 RESID 69 (G): C 173.934 173.934 173.752 0.182 RESID 69 (G): CA 44.407 44.407 44.977 -0.570 RESID 69 (G): H 8.855 8.855 8.650 0.205 RESID 70 (Q): N 123.210 123.210 120.643 2.567 RESID 70 (Q): HA 4.035 4.035 4.762 -0.727 RESID 70 (Q): C 173.663 173.663 174.431 -0.768 RESID 70 (Q): CA 55.788 55.788 54.752 1.036 RESID 70 (Q): CB 30.551 30.551 31.436 -0.885 RESID 70 (Q): H 8.607 8.607 7.921 0.686 RESID 71 (R): N 124.586 124.586 126.208 -1.622 RESID 71 (R): HA 5.660 5.660 4.848 0.812 RESID 71 (R): C 175.582 175.582 173.997 1.585 RESID 71 (R): CA 53.936 53.936 54.696 -0.760 RESID 71 (R): CB 33.739 33.739 32.525 1.214 RESID 71 (R): H 8.802 8.802 8.668 0.134 RESID 75 (T): N 121.856 121.856 121.318 0.538 RESID 75 (T): HA 5.052 5.052 4.707 0.345 RESID 75 (T): C 175.079 175.079 173.731 1.348 RESID 75 (T): CA 63.355 63.355 62.944 0.411 RESID 75 (T): CB 68.790 68.790 69.237 -0.447 RESID 75 (T): H 8.884 8.884 8.854 0.030 RESID 76 (I): N 129.859 129.859 127.760 2.099 RESID 76 (I): HA 4.680 4.680 4.621 0.059 RESID 76 (I): C 173.943 173.943 175.435 -1.492 RESID 76 (I): CA 60.898 60.898 58.408 2.490 RESID 76 (I): CB 41.236 41.236 39.800 1.436 RESID 76 (I): H 9.864 9.864 8.699 1.165 RESID 77 (S): N 123.243 123.243 120.037 3.206 RESID 77 (S): HA 4.732 4.732 5.100 -0.368 RESID 77 (S): C 173.647 173.647 174.155 -0.508 RESID 77 (S): CA 57.726 57.726 54.998 2.728 RESID 77 (S): CB 62.763 62.763 63.777 -1.014 RESID 77 (S): H 8.612 8.612 8.651 -0.039 RESID 78 (P): HA 4.488 4.488 4.360 0.128 RESID 78 (P): C 180.133 180.133 176.972 3.161 RESID 78 (P): CA 65.828 65.828 65.072 0.756 RESID 78 (P): CB 30.995 30.995 32.019 -1.024 RESID 79 (D): N 115.934 115.934 115.810 0.124 RESID 79 (D): HA 4.390 4.390 4.558 -0.168 RESID 79 (D): C 176.810 176.810 177.338 -0.528 RESID 79 (D): CA 56.159 56.159 56.492 -0.333 RESID 79 (D): CB 39.361 39.361 41.074 -1.713 RESID 79 (D): H 8.799 8.799 8.707 0.092 RESID 80 (Y): N 120.969 120.969 118.771 2.198 RESID 80 (Y): HA 4.377 4.377 4.510 -0.133 RESID 80 (Y): C 173.332 173.332 175.871 -2.539 RESID 80 (Y): CA 57.597 57.597 59.553 -1.956 RESID 80 (Y): CB 38.903 38.903 40.105 -1.202 RESID 80 (Y): H 8.116 8.116 7.798 0.318 RESID 81 (A): N 125.669 125.669 122.822 2.847 RESID 81 (A): HA 4.421 4.421 4.013 0.408 RESID 81 (A): C 175.888 175.888 177.296 -1.408 RESID 81 (A): CA 51.701 51.701 54.552 -2.851 RESID 81 (A): CB 19.334 19.334 19.127 0.207 RESID 81 (A): H 7.801 7.801 8.409 -0.608 RESID 82 (Y): N 122.080 122.080 114.859 7.221 RESID 82 (Y): HA 4.566 4.566 4.595 -0.029 RESID 82 (Y): C 176.653 176.653 176.520 0.133 RESID 82 (Y): CA 58.865 58.865 58.516 0.349 RESID 82 (Y): CB 37.995 37.995 41.709 -3.714 RESID 82 (Y): H 9.321 9.321 7.625 1.696 RESID 83 (G): N 108.394 108.394 106.561 1.833 RESID 83 (G): C 175.214 175.214 172.776 2.438 RESID 83 (G): CA 46.827 46.827 45.399 1.428 RESID 83 (G): H 8.535 8.535 7.917 0.618 RESID 84 (A): HA 3.273 3.273 4.260 -0.987 RESID 84 (A): C 177.536 177.536 177.675 -0.139 RESID 84 (A): CA 53.514 53.514 53.706 -0.192 RESID 84 (A): CB 19.318 19.318 19.154 0.164 RESID 85 (T): N 109.341 109.341 113.260 -3.919 RESID 85 (T): HA 4.038 4.038 4.230 -0.192 RESID 85 (T): C 177.149 177.149 175.140 2.009 RESID 85 (T): CA 64.040 64.040 62.193 1.847 RESID 85 (T): CB 69.466 69.466 69.638 -0.172 RESID 85 (T): H 7.927 7.927 7.892 0.035 RESID 86 (G): N 106.961 106.961 108.800 -1.839 RESID 86 (G): C 171.567 171.567 173.009 -1.442 RESID 86 (G): CA 45.151 45.151 44.529 0.622 RESID 86 (G): H 7.341 7.341 7.631 -0.290 RESID 87 (H): N 121.870 121.870 120.268 1.602 RESID 87 (H): HA 4.967 4.967 4.651 0.316 RESID 87 (H): C 172.750 172.750 173.663 -0.913 RESID 87 (H): CA 53.029 53.029 52.622 0.407 RESID 87 (H): CB 32.349 32.349 30.602 1.747 RESID 87 (H): H 8.799 8.799 7.971 0.828 RESID 88 (P): HA 4.132 4.132 4.299 -0.167 RESID 88 (P): C 176.585 176.585 177.439 -0.854 RESID 88 (P): CA 65.123 65.123 63.704 1.419 RESID 88 (P): CB 31.851 31.851 31.768 0.083 RESID 89 (G): N 113.445 113.445 113.151 0.294 RESID 89 (G): C 174.030 174.030 174.710 -0.680 RESID 89 (G): CA 45.251 45.251 45.127 0.124 RESID 89 (G): H 8.571 8.571 8.686 -0.115 RESID 90 (I): N 118.128 118.128 121.145 -3.017 RESID 90 (I): HA 4.252 4.252 4.214 0.038 RESID 90 (I): C 174.403 174.403 175.919 -1.516 RESID 90 (I): CA 62.855 62.855 62.542 0.313 RESID 90 (I): CB 41.565 41.565 39.029 2.536 RESID 90 (I): H 8.103 8.103 7.628 0.475 RESID 91 (I): N 119.444 119.444 120.312 -0.868 RESID 91 (I): HA 4.506 4.506 4.319 0.187 RESID 91 (I): C 174.345 174.345 173.754 0.591 RESID 91 (I): CA 56.335 56.335 56.986 -0.651 RESID 91 (I): CB 40.719 40.719 36.855 3.864 RESID 91 (I): H 8.241 8.241 7.564 0.677 RESID 92 (P): HA 4.717 4.717 4.688 0.029 RESID 92 (P): CB 31.011 31.011 31.369 -0.358 RESID 93 (P): HA 3.617 3.617 4.309 -0.692 RESID 93 (P): C 175.714 175.714 176.971 -1.257 RESID 93 (P): CA 63.618 63.618 63.085 0.533 RESID 93 (P): CB 33.171 33.171 32.372 0.799 RESID 94 (H): N 115.851 115.851 116.455 -0.604 RESID 94 (H): HA 3.804 3.804 4.159 -0.355 RESID 94 (H): C 173.821 173.821 173.750 0.071 RESID 94 (H): CA 57.145 57.145 57.576 -0.431 RESID 94 (H): CB 27.977 27.977 27.705 0.272 RESID 94 (H): H 7.934 7.934 8.517 -0.583 RESID 95 (A): N 122.072 122.072 120.919 1.153 RESID 95 (A): HA 4.459 4.459 4.643 -0.184 RESID 95 (A): C 177.246 177.246 175.595 1.651 RESID 95 (A): CA 52.728 52.728 50.816 1.912 RESID 95 (A): CB 20.567 20.567 21.680 -1.113 RESID 95 (A): H 7.706 7.706 7.707 -0.001 RESID 96 (T): N 122.875 122.875 119.179 3.696 RESID 96 (T): HA 4.650 4.650 4.401 0.249 RESID 96 (T): C 173.818 173.818 173.925 -0.107 RESID 96 (T): CA 63.778 63.778 63.653 0.126 RESID 96 (T): CB 69.588 69.588 69.620 -0.032 RESID 96 (T): H 8.448 8.448 8.238 0.210 RESID 97 (L): N 124.809 124.809 125.139 -0.330 RESID 97 (L): HA 5.110 5.110 4.666 0.444 RESID 97 (L): C 175.041 175.041 175.265 -0.224 RESID 97 (L): CA 52.832 52.832 54.064 -1.232 RESID 97 (L): CB 46.391 46.391 45.312 1.079 RESID 97 (L): H 8.725 8.725 8.990 -0.265 RESID 98 (V): N 121.081 121.081 119.120 1.961 RESID 98 (V): HA 5.215 5.215 4.520 0.695 RESID 98 (V): C 175.150 175.150 174.518 0.632 RESID 98 (V): CA 60.662 60.662 61.593 -0.931 RESID 98 (V): CB 34.355 34.355 33.884 0.471 RESID 98 (V): H 8.692 8.692 8.539 0.153 RESID 99 (F): N 123.638 123.638 125.704 -2.066 RESID 99 (F): HA 5.754 5.754 5.636 0.118 RESID 99 (F): C 174.328 174.328 174.105 0.223 RESID 99 (F): CA 55.196 55.196 56.578 -1.382 RESID 99 (F): CB 43.396 43.396 43.824 -0.428 RESID 99 (F): H 9.724 9.724 9.246 0.478 RESID 100 (D): N 124.358 124.358 124.719 -0.361 RESID 100 (D): HA 5.164 5.164 5.034 0.130 RESID 100 (D): C 176.946 176.946 175.263 1.683 RESID 100 (D): CA 52.778 52.778 53.141 -0.363 RESID 100 (D): CB 42.320 42.320 43.446 -1.126 RESID 100 (D): H 8.775 8.775 8.561 0.214 RESID 101 (V): N 126.428 126.428 121.462 4.966 RESID 101 (V): HA 5.057 5.057 5.561 -0.504 RESID 101 (V): C 172.620 172.620 174.150 -1.530 RESID 101 (V): CA 61.041 61.041 58.560 2.481 RESID 101 (V): CB 35.481 35.481 34.238 1.243 RESID 101 (V): H 9.513 9.513 7.721 1.792 RESID 102 (E): N 128.393 128.393 120.438 7.955 RESID 102 (E): HA 5.392 5.392 4.877 0.515 RESID 102 (E): C 175.174 175.174 175.019 0.155 RESID 102 (E): CA 53.979 53.979 53.911 0.068 RESID 102 (E): CB 33.852 33.852 32.622 1.230 RESID 102 (E): H 9.285 9.285 8.147 1.138 RESID 103 (L): N 128.290 128.290 125.712 2.578 RESID 103 (L): HA 4.671 4.671 4.322 0.349 RESID 103 (L): C 174.266 174.266 175.854 -1.588 RESID 103 (L): CA 54.356 54.356 54.687 -0.331 RESID 103 (L): CB 41.465 41.465 40.550 0.915 RESID 103 (L): H 8.613 8.613 8.764 -0.151 N HA C CA CB H RESID -1 (S): -0.929 -0.007 -0.532 -0.671 0.314 -0.168 RESID 0 (M): 1.499 -0.204 0.065 -0.655 -0.941 0.699 RESID 1 (G): 4.165 ----- 0.006 0.992 ----- -0.231 RESID 2 (V): -4.506 -0.210 -0.840 0.356 1.169 0.164 RESID 3 (Q): -1.374 0.020 -0.124 -0.523 0.246 0.321 RESID 4 (V): -0.339 0.212 0.066 0.074 0.512 0.136 RESID 5 (E): 0.538 0.144 0.290 -0.105 1.282 0.340 RESID 6 (T): 4.193 -0.340 -0.488 2.942 -0.204 0.483 RESID 7 (I): 2.450 -0.256 -0.729 1.227 0.220 0.279 RESID 8 (S): -0.972 0.031 -0.306 0.551 -0.413 0.233 RESID 9 (P): ----- -0.275 1.068 1.082 0.603 ----- RESID 10 (G): -4.417 ----- 0.089 -0.871 ----- 0.338 RESID 11 (D): -2.480 -0.262 0.974 -0.638 -2.725 0.001 RESID 12 (G): 0.853 ----- -1.119 0.166 ----- 0.609 RESID 13 (R): 0.976 0.064 -0.018 1.127 2.933 0.509 RESID 14 (T): 6.870 -0.376 -0.573 1.035 -2.928 2.616 RESID 15 (F): -1.288 0.036 -0.372 -0.446 0.677 -0.638 RESID 19 (G): 0.434 ----- 0.936 0.034 ----- 0.319 RESID 20 (Q): -0.788 -0.064 0.324 2.192 1.144 0.365 RESID 21 (T): 3.398 -0.250 -0.341 0.869 -0.938 0.237 RESID 22 (C): 1.019 -0.422 -0.608 0.658 -0.088 0.357 RESID 23 (V): -5.958 0.242 1.086 -1.308 -0.135 -0.725 RESID 24 (V): -2.538 0.881 1.130 -1.814 -0.540 0.801 RESID 25 (H): -3.280 0.774 1.915 -1.210 3.928 0.251 RESID 26 (Y): -4.220 0.906 -0.860 0.713 3.430 0.940 RESID 27 (T): 1.330 -0.263 -0.860 1.477 1.716 0.139 RESID 28 (G): 1.706 ----- -0.371 2.227 ----- -0.028 RESID 29 (M): 0.966 0.596 -0.129 0.088 1.499 0.364 RESID 30 (L): -4.708 0.543 0.532 -1.796 -0.981 -0.415 RESID 31 (E): -0.317 -0.195 -0.829 0.593 0.187 0.103 RESID 32 (D): 0.150 -0.280 0.928 -0.874 -1.508 -0.482 RESID 37 (D): -3.289 -0.136 0.877 -0.161 0.248 -0.976 RESID 38 (S): -2.122 -0.332 -0.119 0.026 -0.673 -0.172 RESID 39 (S): 4.368 -0.281 0.559 1.087 -1.782 -0.150 RESID 40 (R): 3.380 -0.705 1.478 0.433 -0.699 -0.263 RESID 41 (D): -2.018 -0.156 -0.434 -0.414 -0.242 -1.487 RESID 42 (R): -2.109 -0.006 -0.249 0.295 0.917 -0.924 RESID 49 (M): 2.565 -0.285 1.430 -0.118 -1.510 0.626 RESID 50 (L): 7.816 -0.471 -0.183 2.946 0.348 0.835 RESID 54 (E): -2.268 -0.034 0.229 -0.417 0.732 0.530 RESID 55 (V): -4.983 0.099 0.564 -1.977 1.569 -0.463 RESID 56 (I): -2.087 -0.248 0.998 1.413 0.178 0.015 RESID 57 (R): 0.867 0.028 0.844 0.167 0.392 0.199 RESID 58 (G): 2.080 ----- -0.242 0.923 ----- 1.705 RESID 59 (W): -1.450 -0.295 -1.101 1.117 -0.274 0.061 RESID 60 (E): -0.737 -0.328 -0.935 1.109 -0.078 -0.692 RESID 61 (E): -3.423 -0.220 1.058 0.472 0.140 0.203 RESID 62 (G): -1.307 ----- -1.921 1.016 ----- 0.187 RESID 63 (V): -1.969 0.045 -0.131 1.304 -0.424 0.134 RESID 64 (A): -3.489 -0.303 -0.410 0.600 0.227 -0.914 RESID 65 (Q): -4.007 -0.003 -0.341 -0.594 0.469 -0.714 RESID 66 (M): 4.056 -0.013 -2.565 0.884 0.825 0.463 RESID 67 (S): -6.503 0.357 1.904 -1.618 1.022 0.061 RESID 68 (V): -1.745 -0.480 -0.390 2.068 0.661 -0.533 RESID 69 (G): 2.732 ----- 0.182 -0.570 ----- 0.205 RESID 70 (Q): 2.567 -0.727 -0.768 1.036 -0.885 0.686 RESID 71 (R): -1.622 0.812 1.585 -0.760 1.214 0.134 RESID 75 (T): 0.538 0.345 1.348 0.411 -0.447 0.030 RESID 76 (I): 2.099 0.059 -1.492 2.490 1.436 1.165 RESID 77 (S): 3.206 -0.368 -0.508 2.728 -1.014 -0.039 RESID 78 (P): ----- 0.128 3.161 0.756 -1.024 ----- RESID 79 (D): 0.124 -0.168 -0.528 -0.333 -1.713 0.092 RESID 80 (Y): 2.198 -0.133 -2.539 -1.956 -1.202 0.318 RESID 81 (A): 2.847 0.408 -1.408 -2.851 0.207 -0.608 RESID 82 (Y): 7.221 -0.029 0.133 0.349 -3.714 1.696 RESID 83 (G): 1.833 ----- 2.438 1.428 ----- 0.618 RESID 84 (A): ----- -0.987 -0.139 -0.192 0.164 ----- RESID 85 (T): -3.919 -0.192 2.009 1.847 -0.172 0.035 RESID 86 (G): -1.839 ----- -1.442 0.622 ----- -0.290 RESID 87 (H): 1.602 0.316 -0.913 0.407 1.747 0.828 RESID 88 (P): ----- -0.167 -0.854 1.419 0.083 ----- RESID 89 (G): 0.294 ----- -0.680 0.124 ----- -0.115 RESID 90 (I): -3.017 0.038 -1.516 0.313 2.536 0.475 RESID 91 (I): -0.868 0.187 0.591 -0.651 3.864 0.677 RESID 92 (P): ----- 0.029 ----- ----- -0.358 ----- RESID 93 (P): ----- -0.692 -1.257 0.533 0.799 ----- RESID 94 (H): -0.604 -0.355 0.071 -0.431 0.272 -0.583 RESID 95 (A): 1.153 -0.184 1.651 1.912 -1.113 -0.001 RESID 96 (T): 3.696 0.249 -0.107 0.126 -0.032 0.210 RESID 97 (L): -0.330 0.444 -0.224 -1.232 1.079 -0.265 RESID 98 (V): 1.961 0.695 0.632 -0.931 0.471 0.153 RESID 99 (F): -2.066 0.118 0.223 -1.382 -0.428 0.478 RESID 100 (D): -0.361 0.130 1.683 -0.363 -1.126 0.214 RESID 101 (V): 4.966 -0.504 -1.530 2.481 1.243 1.792 RESID 102 (E): 7.955 0.515 0.155 0.068 1.230 1.138 RESID 103 (L): 2.578 0.349 -1.588 -0.331 0.915 -0.151 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 80 Average Difference: -0.113 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 98 Average Difference: 0.042 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 86 Average Difference: 0.005 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 86 Average Difference: -0.299 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 76 Average Difference: -0.183 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 80 Average Difference: -0.182 +/- 0.648 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.820 -0.335 RESID -2 (P): C 176.570 176.570 176.390 0.180 RESID -2 (P): CA 63.243 63.243 62.711 0.532 RESID -2 (P): CB 32.290 32.290 32.901 -0.611 RESID -1 (S): N 116.659 116.659 116.890 -0.231 RESID -1 (S): HA 4.422 4.422 4.503 -0.081 RESID -1 (S): C 174.384 174.384 174.222 0.162 RESID -1 (S): CA 58.230 58.230 58.533 -0.303 RESID -1 (S): CB 63.838 63.838 64.057 -0.219 RESID -1 (S): H 8.542 8.542 8.613 -0.071 RESID 0 (M): N 122.115 122.115 121.091 1.024 RESID 0 (M): HA 4.441 4.441 4.732 -0.291 RESID 0 (M): C 176.182 176.182 176.340 -0.158 RESID 0 (M): CA 55.346 55.346 54.749 0.597 RESID 0 (M): CB 33.248 33.248 34.384 -1.136 RESID 0 (M): H 8.356 8.356 7.873 0.483 RESID 1 (G): N 110.724 110.724 108.687 2.037 RESID 1 (G): C 172.468 172.468 173.389 -0.921 RESID 1 (G): CA 45.585 45.585 45.117 0.467 RESID 1 (G): H 8.157 8.157 8.300 -0.143 RESID 2 (V): N 117.765 117.765 119.269 -1.504 RESID 2 (V): HA 4.889 4.889 5.214 -0.325 RESID 2 (V): C 173.396 173.396 174.288 -0.892 RESID 2 (V): CA 59.731 59.731 59.938 -0.207 RESID 2 (V): CB 34.600 34.600 33.623 0.977 RESID 2 (V): H 7.471 7.471 7.248 0.223 RESID 3 (Q): N 126.962 126.962 128.487 -1.525 RESID 3 (Q): HA 4.686 4.686 4.605 0.081 RESID 3 (Q): C 174.658 174.658 174.563 0.095 RESID 3 (Q): CA 54.379 54.379 54.883 -0.504 RESID 3 (Q): CB 31.669 31.669 31.128 0.541 RESID 3 (Q): H 8.514 8.514 8.213 0.301 RESID 4 (V): N 125.396 125.396 125.374 0.022 RESID 4 (V): HA 4.520 4.520 4.318 0.202 RESID 4 (V): C 175.411 175.411 175.592 -0.181 RESID 4 (V): CA 61.993 61.993 61.835 0.158 RESID 4 (V): CB 33.355 33.355 33.010 0.346 RESID 4 (V): H 8.823 8.823 8.701 0.122 RESID 5 (E): N 128.706 128.706 128.891 -0.185 RESID 5 (E): HA 4.782 4.782 4.649 0.134 RESID 5 (E): C 175.830 175.830 175.718 0.112 RESID 5 (E): CA 54.451 54.451 54.471 -0.020 RESID 5 (E): CB 32.818 32.818 31.063 1.755 RESID 5 (E): H 9.024 9.024 8.699 0.325 RESID 6 (T): N 124.408 124.408 120.170 4.238 RESID 6 (T): HA 3.898 3.898 4.289 -0.391 RESID 6 (T): C 173.675 173.675 174.011 -0.336 RESID 6 (T): CA 66.715 66.715 63.518 3.197 RESID 6 (T): CB 68.934 68.934 69.259 -0.325 RESID 6 (T): H 9.173 9.173 8.680 0.493 RESID 7 (I): N 129.476 129.476 127.065 2.411 RESID 7 (I): HA 4.071 4.071 4.297 -0.226 RESID 7 (I): C 175.768 175.768 176.425 -0.657 RESID 7 (I): CA 63.285 63.285 61.987 1.298 RESID 7 (I): CB 39.659 39.659 39.450 0.209 RESID 7 (I): H 9.329 9.329 8.969 0.360 RESID 8 (S): N 114.774 114.774 115.760 -0.986 RESID 8 (S): HA 4.987 4.987 4.952 0.035 RESID 8 (S): C 171.895 171.895 172.332 -0.437 RESID 8 (S): CA 55.577 55.577 54.803 0.774 RESID 8 (S): CB 64.384 64.384 64.538 -0.154 RESID 8 (S): H 8.300 8.300 8.040 0.260 RESID 9 (P): HA 4.331 4.331 4.616 -0.285 RESID 9 (P): C 177.628 177.628 176.564 1.064 RESID 9 (P): CA 63.646 63.646 62.600 1.046 RESID 9 (P): CB 32.910 32.910 32.351 0.559 RESID 10 (G): N 107.910 107.910 112.438 -4.528 RESID 10 (G): C 174.203 174.203 174.122 0.081 RESID 10 (G): CA 44.176 44.176 45.057 -0.881 RESID 10 (G): H 8.464 8.464 8.122 0.342 RESID 11 (D): N 118.911 118.911 121.390 -2.479 RESID 11 (D): HA 4.289 4.289 4.549 -0.260 RESID 11 (D): C 178.317 178.317 177.340 0.977 RESID 11 (D): CA 54.629 54.629 55.275 -0.646 RESID 11 (D): CB 39.382 39.382 42.110 -2.728 RESID 11 (D): H 8.049 8.049 8.056 -0.007 RESID 12 (G): N 108.262 108.262 107.400 0.862 RESID 12 (G): C 173.279 173.279 174.395 -1.116 RESID 12 (G): CA 46.049 46.049 45.881 0.168 RESID 12 (G): H 8.719 8.719 8.110 0.609 RESID 13 (R): N 117.671 117.671 116.940 0.731 RESID 13 (R): HA 4.709 4.709 4.660 0.049 RESID 13 (R): C 175.038 175.038 174.837 0.201 RESID 13 (R): CA 56.794 56.794 55.726 1.068 RESID 13 (R): CB 34.416 34.416 31.575 2.841 RESID 13 (R): H 8.539 8.539 8.023 0.516 RESID 14 (T): N 125.323 125.323 118.167 7.156 RESID 14 (T): HA 4.205 4.205 4.616 -0.411 RESID 14 (T): C 172.353 172.353 172.840 -0.487 RESID 14 (T): CA 62.060 62.060 61.816 0.244 RESID 14 (T): CB 66.395 66.395 68.983 -2.588 RESID 14 (T): H 10.197 10.197 7.592 2.605 RESID 15 (F): N 124.865 124.865 126.335 -1.470 RESID 15 (F): HA 5.232 5.232 5.078 0.154 RESID 15 (F): C 174.388 174.388 174.736 -0.348 RESID 15 (F): CA 54.495 54.495 55.047 -0.552 RESID 15 (F): CB 39.883 39.883 39.462 0.421 RESID 15 (F): H 8.086 8.086 8.627 -0.541 RESID 19 (G): N 112.901 112.901 112.314 0.587 RESID 19 (G): C 174.204 174.204 173.098 1.106 RESID 19 (G): CA 44.943 44.943 45.061 -0.118 RESID 19 (G): H 8.682 8.682 8.465 0.217 RESID 20 (Q): N 118.698 118.698 119.756 -1.058 RESID 20 (Q): HA 4.497 4.497 4.571 -0.074 RESID 20 (Q): C 174.974 174.974 175.023 -0.049 RESID 20 (Q): CA 56.335 56.335 54.565 1.770 RESID 20 (Q): CB 30.891 30.891 29.603 1.288 RESID 20 (Q): H 8.103 8.103 7.939 0.164 RESID 21 (T): N 119.715 119.715 116.094 3.621 RESID 21 (T): HA 4.457 4.457 4.683 -0.226 RESID 21 (T): C 173.797 173.797 174.236 -0.439 RESID 21 (T): CA 63.067 63.067 61.852 1.215 RESID 21 (T): CB 68.825 68.825 69.633 -0.808 RESID 21 (T): H 8.729 8.729 8.423 0.306 RESID 22 (C): N 126.008 126.008 125.205 0.803 RESID 22 (C): HA 4.269 4.269 4.659 -0.390 RESID 22 (C): C 172.458 172.458 173.211 -0.753 RESID 22 (C): CA 58.011 58.011 57.094 0.916 RESID 22 (C): CB 28.794 28.794 28.219 0.575 RESID 22 (C): H 8.826 8.826 8.495 0.331 RESID 23 (V): N 123.456 123.456 130.623 -7.167 RESID 23 (V): HA 4.595 4.595 4.339 0.256 RESID 23 (V): C 175.899 175.899 174.902 0.997 RESID 23 (V): CA 61.411 61.411 62.664 -1.253 RESID 23 (V): CB 31.277 31.277 31.423 -0.146 RESID 23 (V): H 8.063 8.063 8.795 -0.732 RESID 24 (V): N 118.126 118.126 121.348 -3.222 RESID 24 (V): HA 5.852 5.852 5.001 0.851 RESID 24 (V): C 175.589 175.589 174.341 1.248 RESID 24 (V): CA 57.962 57.962 59.475 -1.513 RESID 24 (V): CB 35.885 35.885 35.822 0.063 RESID 24 (V): H 9.620 9.620 8.866 0.754 RESID 25 (H): N 118.824 118.824 123.117 -4.293 RESID 25 (H): HA 5.865 5.865 5.015 0.850 RESID 25 (H): C 176.663 176.663 174.239 2.424 RESID 25 (H): CA 54.463 54.463 55.339 -0.876 RESID 25 (H): CB 35.454 35.454 32.029 3.425 RESID 25 (H): H 8.579 8.579 8.342 0.237 RESID 26 (Y): N 118.524 118.524 122.959 -4.435 RESID 26 (Y): HA 6.441 6.441 5.600 0.841 RESID 26 (Y): C 173.864 173.864 174.844 -0.980 RESID 26 (Y): CA 55.934 55.934 55.061 0.873 RESID 26 (Y): CB 44.380 44.380 40.873 3.506 RESID 26 (Y): H 9.937 9.937 8.529 1.408 RESID 27 (T): N 117.098 117.098 115.955 1.143 RESID 27 (T): HA 4.482 4.482 4.697 -0.215 RESID 27 (T): C 172.648 172.648 173.524 -0.876 RESID 27 (T): CA 63.163 63.163 61.926 1.237 RESID 27 (T): CB 72.324 72.324 70.800 1.524 RESID 27 (T): H 8.716 8.716 8.582 0.134 RESID 28 (G): N 115.590 115.590 113.468 2.122 RESID 28 (G): C 171.083 171.083 171.308 -0.225 RESID 28 (G): CA 45.419 45.419 43.293 2.126 RESID 28 (G): H 9.316 9.316 9.305 0.011 RESID 29 (M): N 125.723 125.723 124.457 1.266 RESID 29 (M): HA 5.251 5.251 4.605 0.646 RESID 29 (M): C 175.508 175.508 175.568 -0.060 RESID 29 (M): CA 54.221 54.221 54.161 0.060 RESID 29 (M): CB 37.913 37.913 36.614 1.299 RESID 29 (M): H 9.192 9.192 8.811 0.381 RESID 30 (L): N 119.150 119.150 123.704 -4.554 RESID 30 (L): HA 4.772 4.772 4.242 0.530 RESID 30 (L): C 179.278 179.278 178.731 0.547 RESID 30 (L): CA 54.169 54.169 55.950 -1.781 RESID 30 (L): CB 41.634 41.634 42.633 -0.999 RESID 30 (L): H 8.433 8.433 8.822 -0.389 RESID 31 (E): N 120.636 120.636 121.055 -0.419 RESID 31 (E): HA 3.816 3.816 4.009 -0.193 RESID 31 (E): C 176.568 176.568 177.388 -0.820 RESID 31 (E): CA 59.788 59.788 59.215 0.573 RESID 31 (E): CB 29.883 29.883 29.700 0.183 RESID 31 (E): H 9.110 9.110 9.027 0.083 RESID 32 (D): N 115.429 115.429 115.261 0.168 RESID 32 (D): HA 4.420 4.420 4.701 -0.281 RESID 32 (D): C 177.209 177.209 176.271 0.938 RESID 32 (D): CA 53.556 53.556 54.423 -0.867 RESID 32 (D): CB 40.030 40.030 41.543 -1.513 RESID 32 (D): H 7.826 7.826 8.295 -0.469 RESID 37 (D): N 118.871 118.871 122.129 -3.258 RESID 37 (D): HA 4.827 4.827 4.954 -0.127 RESID 37 (D): C 174.807 174.807 173.854 0.953 RESID 37 (D): CA 54.739 54.739 54.784 -0.045 RESID 37 (D): CB 44.386 44.386 44.467 -0.081 RESID 37 (D): H 6.765 6.765 7.748 -0.983 RESID 38 (S): N 118.532 118.532 121.760 -3.228 RESID 38 (S): HA 4.581 4.581 4.805 -0.224 RESID 38 (S): C 174.967 174.967 174.466 0.501 RESID 38 (S): CA 57.033 57.033 57.386 -0.353 RESID 38 (S): CB 64.862 64.862 65.488 -0.626 RESID 38 (S): H 8.196 8.196 8.505 -0.309 RESID 39 (S): N 124.920 124.920 120.350 4.570 RESID 39 (S): HA 4.131 4.131 4.287 -0.156 RESID 39 (S): C 177.101 177.101 176.104 0.997 RESID 39 (S): CA 61.690 61.690 60.585 1.105 RESID 39 (S): CB 61.632 61.632 62.903 -1.271 RESID 39 (S): H 7.872 7.872 7.944 -0.072 RESID 40 (R): N 124.309 124.309 120.355 3.954 RESID 40 (R): HA 3.607 3.607 4.329 -0.722 RESID 40 (R): C 179.844 179.844 178.413 1.431 RESID 40 (R): CA 58.859 58.859 58.371 0.488 RESID 40 (R): CB 28.763 28.763 29.539 -0.776 RESID 40 (R): H 7.617 7.617 7.789 -0.172 RESID 41 (D): N 118.394 118.394 120.623 -2.229 RESID 41 (D): HA 4.314 4.314 4.458 -0.144 RESID 41 (D): C 176.750 176.750 177.204 -0.454 RESID 41 (D): CA 56.536 56.536 56.925 -0.389 RESID 41 (D): CB 40.095 40.095 40.317 -0.222 RESID 41 (D): H 7.079 7.079 8.573 -1.494 RESID 42 (R): N 115.037 115.037 116.987 -1.950 RESID 42 (R): HA 4.431 4.431 4.397 0.034 RESID 42 (R): C 175.430 175.430 175.663 -0.233 RESID 42 (R): CA 56.099 56.099 55.846 0.253 RESID 42 (R): CB 31.577 31.577 30.405 1.171 RESID 42 (R): H 6.859 6.859 7.875 -1.016 RESID 49 (M): N 123.105 123.105 120.081 3.024 RESID 49 (M): HA 4.681 4.681 5.103 -0.422 RESID 49 (M): C 176.492 176.492 175.368 1.124 RESID 49 (M): CA 54.487 54.487 54.258 0.229 RESID 49 (M): CB 33.755 33.755 34.591 -0.836 RESID 49 (M): H 9.261 9.261 8.642 0.619 RESID 50 (L): N 131.689 131.689 123.980 7.709 RESID 50 (L): HA 4.210 4.210 4.672 -0.462 RESID 50 (L): C 177.825 177.825 178.093 -0.268 RESID 50 (L): CA 57.249 57.249 54.328 2.921 RESID 50 (L): CB 41.752 41.752 41.703 0.049 RESID 50 (L): H 8.633 8.633 7.815 0.818 RESID 54 (E): N 117.417 117.417 119.670 -2.253 RESID 54 (E): HA 4.220 4.220 4.249 -0.029 RESID 54 (E): C 176.221 176.221 175.978 0.243 RESID 54 (E): CA 57.447 57.447 57.864 -0.416 RESID 54 (E): CB 31.200 31.200 30.464 0.736 RESID 54 (E): H 9.389 9.389 8.873 0.516 RESID 55 (V): N 108.426 108.426 113.391 -4.965 RESID 55 (V): HA 4.314 4.314 4.203 0.111 RESID 55 (V): C 175.226 175.226 174.676 0.550 RESID 55 (V): CA 57.461 57.461 59.394 -1.933 RESID 55 (V): CB 35.557 35.557 33.979 1.578 RESID 55 (V): H 6.820 6.820 7.275 -0.455 RESID 56 (I): N 111.618 111.618 113.826 -2.208 RESID 56 (I): HA 3.853 3.853 4.089 -0.236 RESID 56 (I): C 177.344 177.344 176.317 1.027 RESID 56 (I): CA 61.975 61.975 60.614 1.361 RESID 56 (I): CB 38.342 38.342 38.112 0.230 RESID 56 (I): H 7.404 7.404 7.383 0.021 RESID 57 (R): N 124.436 124.436 123.728 0.708 RESID 57 (R): HA 4.063 4.063 4.014 0.049 RESID 57 (R): C 179.428 179.428 178.554 0.874 RESID 57 (R): CA 59.838 59.838 59.680 0.158 RESID 57 (R): CB 30.630 30.630 30.184 0.446 RESID 57 (R): H 8.631 8.631 8.476 0.155 RESID 58 (G): N 107.151 107.151 105.043 2.108 RESID 58 (G): C 175.210 175.210 175.466 -0.256 RESID 58 (G): CA 47.621 47.621 46.688 0.933 RESID 58 (G): H 9.688 9.688 7.973 1.715 RESID 59 (W): N 119.956 119.956 121.427 -1.471 RESID 59 (W): HA 4.227 4.227 4.529 -0.302 RESID 59 (W): C 177.529 177.529 178.622 -1.093 RESID 59 (W): CA 59.681 59.681 58.580 1.101 RESID 59 (W): CB 29.092 29.092 29.378 -0.286 RESID 59 (W): H 7.534 7.534 7.501 0.033 RESID 60 (E): N 118.374 118.374 118.996 -0.622 RESID 60 (E): HA 3.890 3.890 4.196 -0.306 RESID 60 (E): C 178.377 178.377 179.317 -0.940 RESID 60 (E): CA 61.081 61.081 59.979 1.102 RESID 60 (E): CB 29.417 29.417 29.519 -0.102 RESID 60 (E): H 7.275 7.275 8.033 -0.758 RESID 61 (E): N 113.896 113.896 117.775 -3.879 RESID 61 (E): HA 4.149 4.149 4.339 -0.190 RESID 61 (E): C 179.320 179.320 178.300 1.020 RESID 61 (E): CA 58.633 58.633 57.721 0.912 RESID 61 (E): CB 29.872 29.872 29.874 -0.002 RESID 61 (E): H 8.390 8.390 8.188 0.202 RESID 62 (G): N 106.899 106.899 108.320 -1.421 RESID 62 (G): C 174.585 174.585 176.228 -1.643 RESID 62 (G): CA 47.194 47.194 46.305 0.889 RESID 62 (G): H 7.932 7.932 7.746 0.186 RESID 63 (V): N 120.730 120.730 122.690 -1.960 RESID 63 (V): HA 3.927 3.927 3.875 0.052 RESID 63 (V): C 177.334 177.334 177.454 -0.120 RESID 63 (V): CA 65.419 65.419 64.148 1.271 RESID 63 (V): CB 31.126 31.126 31.607 -0.481 RESID 63 (V): H 8.688 8.688 8.567 0.121 RESID 64 (A): N 117.132 117.132 120.611 -3.479 RESID 64 (A): HA 4.014 4.014 4.319 -0.305 RESID 64 (A): C 177.759 177.759 178.167 -0.408 RESID 64 (A): CA 54.526 54.526 53.940 0.587 RESID 64 (A): CB 18.715 18.715 18.482 0.233 RESID 64 (A): H 7.160 7.160 8.072 -0.912 RESID 65 (Q): N 112.231 112.231 116.235 -4.004 RESID 65 (Q): HA 4.359 4.359 4.362 -0.003 RESID 65 (Q): C 175.568 175.568 175.902 -0.334 RESID 65 (Q): CA 55.459 55.459 56.058 -0.599 RESID 65 (Q): CB 30.028 30.028 29.558 0.470 RESID 65 (Q): H 7.143 7.143 7.862 -0.719 RESID 66 (M): N 122.412 122.412 117.915 4.497 RESID 66 (M): HA 4.788 4.788 4.832 -0.044 RESID 66 (M): C 172.467 172.467 175.169 -2.702 RESID 66 (M): CA 55.118 55.118 54.420 0.698 RESID 66 (M): CB 35.667 35.667 34.895 0.772 RESID 66 (M): H 7.965 7.965 7.479 0.486 RESID 67 (S): N 107.611 107.611 114.063 -6.452 RESID 67 (S): HA 4.833 4.833 4.418 0.415 RESID 67 (S): C 176.275 176.275 174.516 1.759 RESID 67 (S): CA 54.465 54.465 55.833 -1.368 RESID 67 (S): CB 65.982 65.982 65.045 0.937 RESID 67 (S): H 8.182 8.182 8.177 0.005 RESID 68 (V): N 119.266 119.266 120.883 -1.617 RESID 68 (V): HA 3.105 3.105 3.582 -0.477 RESID 68 (V): C 176.390 176.390 176.755 -0.365 RESID 68 (V): CA 67.074 67.074 64.986 2.088 RESID 68 (V): CB 31.503 31.503 30.085 1.418 RESID 68 (V): H 7.650 7.650 8.211 -0.561 RESID 69 (G): N 116.900 116.900 114.703 2.197 RESID 69 (G): C 173.934 173.934 173.767 0.167 RESID 69 (G): CA 44.407 44.407 45.011 -0.604 RESID 69 (G): H 8.855 8.855 8.734 0.121 RESID 70 (Q): N 123.210 123.210 120.621 2.589 RESID 70 (Q): HA 4.035 4.035 4.770 -0.735 RESID 70 (Q): C 173.663 173.663 174.423 -0.760 RESID 70 (Q): CA 55.788 55.788 54.740 1.048 RESID 70 (Q): CB 30.551 30.551 31.456 -0.905 RESID 70 (Q): H 8.607 8.607 7.921 0.686 RESID 71 (R): N 124.586 124.586 126.178 -1.592 RESID 71 (R): HA 5.660 5.660 4.842 0.818 RESID 71 (R): C 175.582 175.582 173.982 1.600 RESID 71 (R): CA 53.936 53.936 54.708 -0.772 RESID 71 (R): CB 33.739 33.739 32.492 1.247 RESID 71 (R): H 8.802 8.802 8.656 0.146 RESID 75 (T): N 121.856 121.856 121.287 0.569 RESID 75 (T): HA 5.052 5.052 4.716 0.336 RESID 75 (T): C 175.079 175.079 173.733 1.346 RESID 75 (T): CA 63.355 63.355 62.938 0.417 RESID 75 (T): CB 68.790 68.790 69.237 -0.447 RESID 75 (T): H 8.884 8.884 8.845 0.039 RESID 76 (I): N 129.859 129.859 127.852 2.007 RESID 76 (I): HA 4.680 4.680 4.646 0.034 RESID 76 (I): C 173.943 173.943 175.540 -1.597 RESID 76 (I): CA 60.898 60.898 58.459 2.439 RESID 76 (I): CB 41.236 41.236 39.940 1.296 RESID 76 (I): H 9.864 9.864 8.664 1.200 RESID 77 (S): N 123.243 123.243 119.998 3.245 RESID 77 (S): HA 4.732 4.732 5.088 -0.356 RESID 77 (S): C 173.647 173.647 174.107 -0.460 RESID 77 (S): CA 57.726 57.726 55.297 2.429 RESID 77 (S): CB 62.763 62.763 63.746 -0.983 RESID 77 (S): H 8.612 8.612 8.618 -0.006 RESID 78 (P): HA 4.488 4.488 4.345 0.143 RESID 78 (P): C 180.133 180.133 177.003 3.130 RESID 78 (P): CA 65.828 65.828 65.041 0.787 RESID 78 (P): CB 30.995 30.995 32.059 -1.064 RESID 79 (D): N 115.934 115.934 115.815 0.119 RESID 79 (D): HA 4.390 4.390 4.573 -0.183 RESID 79 (D): C 176.810 176.810 177.350 -0.540 RESID 79 (D): CA 56.159 56.159 56.502 -0.343 RESID 79 (D): CB 39.361 39.361 41.118 -1.757 RESID 79 (D): H 8.799 8.799 8.723 0.076 RESID 80 (Y): N 120.969 120.969 118.820 2.149 RESID 80 (Y): HA 4.377 4.377 4.441 -0.064 RESID 80 (Y): C 173.332 173.332 176.535 -3.203 RESID 80 (Y): CA 57.597 57.597 59.551 -1.954 RESID 80 (Y): CB 38.903 38.903 39.941 -1.038 RESID 80 (Y): H 8.116 8.116 7.780 0.336 RESID 81 (A): N 125.669 125.669 122.768 2.901 RESID 81 (A): HA 4.421 4.421 3.994 0.427 RESID 81 (A): C 175.888 175.888 177.246 -1.358 RESID 81 (A): CA 51.701 51.701 54.526 -2.825 RESID 81 (A): CB 19.334 19.334 19.122 0.212 RESID 81 (A): H 7.801 7.801 8.388 -0.587 RESID 82 (Y): N 122.080 122.080 114.788 7.292 RESID 82 (Y): HA 4.566 4.566 4.590 -0.024 RESID 82 (Y): C 176.653 176.653 176.476 0.177 RESID 82 (Y): CA 58.865 58.865 58.476 0.389 RESID 82 (Y): CB 37.995 37.995 41.739 -3.744 RESID 82 (Y): H 9.321 9.321 7.608 1.713 RESID 83 (G): N 108.394 108.394 106.617 1.777 RESID 83 (G): C 175.214 175.214 172.795 2.419 RESID 83 (G): CA 46.827 46.827 45.349 1.478 RESID 83 (G): H 8.535 8.535 7.920 0.615 RESID 84 (A): HA 3.273 3.273 4.243 -0.970 RESID 84 (A): C 177.536 177.536 177.944 -0.408 RESID 84 (A): CA 53.514 53.514 53.587 -0.073 RESID 84 (A): CB 19.318 19.318 19.042 0.276 RESID 85 (T): N 109.341 109.341 113.407 -4.066 RESID 85 (T): HA 4.038 4.038 4.224 -0.186 RESID 85 (T): C 177.149 177.149 175.138 2.011 RESID 85 (T): CA 64.040 64.040 62.243 1.797 RESID 85 (T): CB 69.466 69.466 69.648 -0.182 RESID 85 (T): H 7.927 7.927 7.974 -0.047 RESID 86 (G): N 106.961 106.961 109.509 -2.548 RESID 86 (G): C 171.567 171.567 172.820 -1.253 RESID 86 (G): CA 45.151 45.151 44.521 0.630 RESID 86 (G): H 7.341 7.341 7.660 -0.319 RESID 87 (H): N 121.870 121.870 120.491 1.379 RESID 87 (H): HA 4.967 4.967 4.657 0.310 RESID 87 (H): C 172.750 172.750 173.646 -0.896 RESID 87 (H): CA 53.029 53.029 52.635 0.394 RESID 87 (H): CB 32.349 32.349 30.664 1.685 RESID 87 (H): H 8.799 8.799 8.035 0.764 RESID 88 (P): HA 4.132 4.132 4.300 -0.168 RESID 88 (P): C 176.585 176.585 177.409 -0.824 RESID 88 (P): CA 65.123 65.123 63.677 1.446 RESID 88 (P): CB 31.851 31.851 31.727 0.124 RESID 89 (G): N 113.445 113.445 113.321 0.124 RESID 89 (G): C 174.030 174.030 174.738 -0.708 RESID 89 (G): CA 45.251 45.251 45.133 0.117 RESID 89 (G): H 8.571 8.571 8.694 -0.123 RESID 90 (I): N 118.128 118.128 121.155 -3.027 RESID 90 (I): HA 4.252 4.252 4.212 0.040 RESID 90 (I): C 174.403 174.403 175.912 -1.509 RESID 90 (I): CA 62.855 62.855 62.559 0.296 RESID 90 (I): CB 41.565 41.565 38.977 2.588 RESID 90 (I): H 8.103 8.103 7.640 0.463 RESID 91 (I): N 119.444 119.444 120.348 -0.904 RESID 91 (I): HA 4.506 4.506 4.333 0.173 RESID 91 (I): C 174.345 174.345 173.823 0.522 RESID 91 (I): CA 56.335 56.335 56.981 -0.646 RESID 91 (I): CB 40.719 40.719 36.729 3.990 RESID 91 (I): H 8.241 8.241 7.541 0.700 RESID 92 (P): HA 4.717 4.717 4.689 0.028 RESID 92 (P): CB 31.011 31.011 31.362 -0.351 RESID 93 (P): HA 3.617 3.617 4.307 -0.690 RESID 93 (P): C 175.714 175.714 176.975 -1.261 RESID 93 (P): CA 63.618 63.618 63.098 0.520 RESID 93 (P): CB 33.171 33.171 32.364 0.807 RESID 94 (H): N 115.851 115.851 116.562 -0.711 RESID 94 (H): HA 3.804 3.804 4.163 -0.359 RESID 94 (H): C 173.821 173.821 173.751 0.070 RESID 94 (H): CA 57.145 57.145 57.548 -0.403 RESID 94 (H): CB 27.977 27.977 27.722 0.255 RESID 94 (H): H 7.934 7.934 8.518 -0.584 RESID 95 (A): N 122.072 122.072 120.713 1.359 RESID 95 (A): HA 4.459 4.459 4.683 -0.224 RESID 95 (A): C 177.246 177.246 175.640 1.606 RESID 95 (A): CA 52.728 52.728 50.868 1.860 RESID 95 (A): CB 20.567 20.567 21.903 -1.336 RESID 95 (A): H 7.706 7.706 7.746 -0.040 RESID 96 (T): N 122.875 122.875 119.703 3.172 RESID 96 (T): HA 4.650 4.650 4.385 0.265 RESID 96 (T): C 173.818 173.818 173.797 0.021 RESID 96 (T): CA 63.778 63.778 63.479 0.299 RESID 96 (T): CB 69.588 69.588 69.779 -0.191 RESID 96 (T): H 8.448 8.448 8.204 0.244 RESID 97 (L): N 124.809 124.809 124.942 -0.133 RESID 97 (L): HA 5.110 5.110 4.746 0.364 RESID 97 (L): C 175.041 175.041 175.333 -0.292 RESID 97 (L): CA 52.832 52.832 53.868 -1.036 RESID 97 (L): CB 46.391 46.391 45.620 0.771 RESID 97 (L): H 8.725 8.725 8.963 -0.238 RESID 98 (V): N 121.081 121.081 118.603 2.478 RESID 98 (V): HA 5.215 5.215 4.529 0.686 RESID 98 (V): C 175.150 175.150 174.461 0.689 RESID 98 (V): CA 60.662 60.662 61.447 -0.784 RESID 98 (V): CB 34.355 34.355 33.985 0.370 RESID 98 (V): H 8.692 8.692 8.546 0.146 RESID 99 (F): N 123.638 123.638 125.664 -2.026 RESID 99 (F): HA 5.754 5.754 5.678 0.076 RESID 99 (F): C 174.328 174.328 174.087 0.241 RESID 99 (F): CA 55.196 55.196 56.343 -1.147 RESID 99 (F): CB 43.396 43.396 43.512 -0.116 RESID 99 (F): H 9.724 9.724 9.265 0.459 RESID 100 (D): N 124.358 124.358 124.507 -0.149 RESID 100 (D): HA 5.164 5.164 5.069 0.095 RESID 100 (D): C 176.946 176.946 175.413 1.533 RESID 100 (D): CA 52.778 52.778 53.272 -0.494 RESID 100 (D): CB 42.320 42.320 43.190 -0.870 RESID 100 (D): H 8.775 8.775 8.563 0.212 RESID 101 (V): N 126.428 126.428 119.803 6.625 RESID 101 (V): HA 5.057 5.057 5.491 -0.434 RESID 101 (V): C 172.620 172.620 174.113 -1.493 RESID 101 (V): CA 61.041 61.041 59.275 1.766 RESID 101 (V): CB 35.481 35.481 34.197 1.284 RESID 101 (V): H 9.513 9.513 7.695 1.818 RESID 102 (E): N 128.393 128.393 120.446 7.947 RESID 102 (E): HA 5.392 5.392 4.896 0.496 RESID 102 (E): C 175.174 175.174 175.061 0.113 RESID 102 (E): CA 53.979 53.979 53.760 0.219 RESID 102 (E): CB 33.852 33.852 32.695 1.157 RESID 102 (E): H 9.285 9.285 8.192 1.093 RESID 103 (L): N 128.290 128.290 125.739 2.551 RESID 103 (L): HA 4.671 4.671 4.320 0.351 RESID 103 (L): C 174.266 174.266 175.863 -1.597 RESID 103 (L): CA 54.356 54.356 54.682 -0.327 RESID 103 (L): CB 41.465 41.465 40.542 0.923 RESID 103 (L): H 8.613 8.613 8.792 -0.179 N HA C CA CB H RESID -1 (S): -0.231 -0.081 0.162 -0.303 -0.219 -0.071 RESID 0 (M): 1.024 -0.291 -0.158 0.597 -1.136 0.483 RESID 1 (G): 2.037 ----- -0.921 0.467 ----- -0.143 RESID 2 (V): -1.504 -0.325 -0.892 -0.207 0.977 0.223 RESID 3 (Q): -1.525 0.081 0.095 -0.504 0.541 0.301 RESID 4 (V): 0.022 0.202 -0.181 0.158 0.346 0.122 RESID 5 (E): -0.185 0.134 0.112 -0.020 1.755 0.325 RESID 6 (T): 4.238 -0.391 -0.336 3.197 -0.325 0.493 RESID 7 (I): 2.411 -0.226 -0.657 1.298 0.209 0.360 RESID 8 (S): -0.986 0.035 -0.437 0.774 -0.154 0.260 RESID 9 (P): ----- -0.285 1.064 1.046 0.559 ----- RESID 10 (G): -4.528 ----- 0.081 -0.881 ----- 0.342 RESID 11 (D): -2.479 -0.260 0.977 -0.646 -2.728 -0.007 RESID 12 (G): 0.862 ----- -1.116 0.168 ----- 0.609 RESID 13 (R): 0.731 0.049 0.201 1.068 2.841 0.516 RESID 14 (T): 7.156 -0.411 -0.487 0.244 -2.588 2.605 RESID 15 (F): -1.470 0.154 -0.348 -0.552 0.421 -0.541 RESID 19 (G): 0.587 ----- 1.106 -0.118 ----- 0.217 RESID 20 (Q): -1.058 -0.074 -0.049 1.770 1.288 0.164 RESID 21 (T): 3.621 -0.226 -0.439 1.215 -0.808 0.306 RESID 22 (C): 0.803 -0.390 -0.753 0.916 0.575 0.331 RESID 23 (V): -7.167 0.256 0.997 -1.253 -0.146 -0.732 RESID 24 (V): -3.222 0.851 1.248 -1.513 0.063 0.754 RESID 25 (H): -4.293 0.850 2.424 -0.876 3.425 0.237 RESID 26 (Y): -4.435 0.841 -0.980 0.873 3.506 1.408 RESID 27 (T): 1.143 -0.215 -0.876 1.237 1.524 0.134 RESID 28 (G): 2.122 ----- -0.225 2.126 ----- 0.011 RESID 29 (M): 1.266 0.646 -0.060 0.060 1.299 0.381 RESID 30 (L): -4.554 0.530 0.547 -1.781 -0.999 -0.389 RESID 31 (E): -0.419 -0.193 -0.820 0.573 0.183 0.083 RESID 32 (D): 0.168 -0.281 0.938 -0.867 -1.513 -0.469 RESID 37 (D): -3.258 -0.127 0.953 -0.045 -0.081 -0.983 RESID 38 (S): -3.228 -0.224 0.501 -0.353 -0.626 -0.309 RESID 39 (S): 4.570 -0.156 0.997 1.105 -1.271 -0.072 RESID 40 (R): 3.954 -0.722 1.431 0.488 -0.776 -0.172 RESID 41 (D): -2.229 -0.144 -0.454 -0.389 -0.222 -1.494 RESID 42 (R): -1.950 0.034 -0.233 0.253 1.171 -1.016 RESID 49 (M): 3.024 -0.422 1.124 0.229 -0.836 0.619 RESID 50 (L): 7.709 -0.462 -0.268 2.921 0.049 0.818 RESID 54 (E): -2.253 -0.029 0.243 -0.416 0.736 0.516 RESID 55 (V): -4.965 0.111 0.550 -1.933 1.578 -0.455 RESID 56 (I): -2.208 -0.236 1.027 1.361 0.230 0.021 RESID 57 (R): 0.708 0.049 0.874 0.158 0.446 0.155 RESID 58 (G): 2.108 ----- -0.256 0.933 ----- 1.715 RESID 59 (W): -1.471 -0.302 -1.093 1.101 -0.286 0.033 RESID 60 (E): -0.622 -0.306 -0.940 1.102 -0.102 -0.758 RESID 61 (E): -3.879 -0.190 1.020 0.912 -0.002 0.202 RESID 62 (G): -1.421 ----- -1.643 0.889 ----- 0.186 RESID 63 (V): -1.960 0.052 -0.120 1.271 -0.481 0.121 RESID 64 (A): -3.479 -0.305 -0.408 0.587 0.233 -0.912 RESID 65 (Q): -4.004 -0.003 -0.334 -0.599 0.470 -0.719 RESID 66 (M): 4.497 -0.044 -2.702 0.698 0.772 0.486 RESID 67 (S): -6.452 0.415 1.759 -1.368 0.937 0.005 RESID 68 (V): -1.617 -0.477 -0.365 2.088 1.418 -0.561 RESID 69 (G): 2.197 ----- 0.167 -0.604 ----- 0.121 RESID 70 (Q): 2.589 -0.735 -0.760 1.048 -0.905 0.686 RESID 71 (R): -1.592 0.818 1.600 -0.772 1.247 0.146 RESID 75 (T): 0.569 0.336 1.346 0.417 -0.447 0.039 RESID 76 (I): 2.007 0.034 -1.597 2.439 1.296 1.200 RESID 77 (S): 3.245 -0.356 -0.460 2.429 -0.983 -0.006 RESID 78 (P): ----- 0.143 3.130 0.787 -1.064 ----- RESID 79 (D): 0.119 -0.183 -0.540 -0.343 -1.757 0.076 RESID 80 (Y): 2.149 -0.064 -3.203 -1.954 -1.038 0.336 RESID 81 (A): 2.901 0.427 -1.358 -2.825 0.212 -0.587 RESID 82 (Y): 7.292 -0.024 0.177 0.389 -3.744 1.713 RESID 83 (G): 1.777 ----- 2.419 1.478 ----- 0.615 RESID 84 (A): ----- -0.970 -0.408 -0.073 0.276 ----- RESID 85 (T): -4.066 -0.186 2.011 1.797 -0.182 -0.047 RESID 86 (G): -2.548 ----- -1.253 0.630 ----- -0.319 RESID 87 (H): 1.379 0.310 -0.896 0.394 1.685 0.764 RESID 88 (P): ----- -0.168 -0.824 1.446 0.124 ----- RESID 89 (G): 0.124 ----- -0.708 0.117 ----- -0.123 RESID 90 (I): -3.027 0.040 -1.509 0.296 2.588 0.463 RESID 91 (I): -0.904 0.173 0.522 -0.646 3.990 0.700 RESID 92 (P): ----- 0.028 ----- ----- -0.351 ----- RESID 93 (P): ----- -0.690 -1.261 0.520 0.807 ----- RESID 94 (H): -0.711 -0.359 0.070 -0.403 0.255 -0.584 RESID 95 (A): 1.359 -0.224 1.606 1.860 -1.336 -0.040 RESID 96 (T): 3.172 0.265 0.021 0.299 -0.191 0.244 RESID 97 (L): -0.133 0.364 -0.292 -1.036 0.771 -0.238 RESID 98 (V): 2.478 0.686 0.689 -0.784 0.370 0.146 RESID 99 (F): -2.026 0.076 0.241 -1.147 -0.116 0.459 RESID 100 (D): -0.149 0.095 1.533 -0.494 -0.870 0.212 RESID 101 (V): 6.625 -0.434 -1.493 1.766 1.284 1.818 RESID 102 (E): 7.947 0.496 0.113 0.219 1.157 1.093 RESID 103 (L): 2.551 0.351 -1.597 -0.327 0.923 -0.179 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 80 Average Difference: -0.088 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 98 Average Difference: 0.046 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 86 Average Difference: 0.005 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 86 Average Difference: -0.311 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.324 ppm Count: 76 Average Difference: -0.206 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 80 Average Difference: -0.181 +/- 0.656 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.941 -0.456 RESID -2 (P): C 176.570 176.570 177.196 -0.626 RESID -2 (P): CA 63.243 63.243 62.394 0.849 RESID -2 (P): CB 32.290 32.290 34.302 -2.012 RESID -1 (S): N 116.659 116.659 114.518 2.141 RESID -1 (S): HA 4.422 4.422 4.548 -0.126 RESID -1 (S): C 174.384 174.384 174.942 -0.558 RESID -1 (S): CA 58.230 58.230 59.085 -0.855 RESID -1 (S): CB 63.838 63.838 63.703 0.135 RESID -1 (S): H 8.542 8.542 8.282 0.260 RESID 0 (M): N 122.115 122.115 120.806 1.309 RESID 0 (M): HA 4.441 4.441 4.634 -0.193 RESID 0 (M): C 176.182 176.182 175.978 0.204 RESID 0 (M): CA 55.346 55.346 55.281 0.065 RESID 0 (M): CB 33.248 33.248 34.048 -0.800 RESID 0 (M): H 8.356 8.356 7.799 0.557 RESID 1 (G): N 110.724 110.724 110.435 0.289 RESID 1 (G): C 172.468 172.468 172.614 -0.146 RESID 1 (G): CA 45.585 45.585 44.937 0.648 RESID 1 (G): H 8.157 8.157 7.971 0.186 RESID 2 (V): N 117.765 117.765 120.093 -2.328 RESID 2 (V): HA 4.889 4.889 5.170 -0.281 RESID 2 (V): C 173.396 173.396 173.943 -0.547 RESID 2 (V): CA 59.731 59.731 59.915 -0.184 RESID 2 (V): CB 34.600 34.600 33.749 0.851 RESID 2 (V): H 7.471 7.471 7.300 0.171 RESID 3 (Q): N 126.962 126.962 128.908 -1.946 RESID 3 (Q): HA 4.686 4.686 4.656 0.030 RESID 3 (Q): C 174.658 174.658 174.326 0.332 RESID 3 (Q): CA 54.379 54.379 54.823 -0.444 RESID 3 (Q): CB 31.669 31.669 30.997 0.673 RESID 3 (Q): H 8.514 8.514 8.206 0.308 RESID 4 (V): N 125.396 125.396 124.282 1.114 RESID 4 (V): HA 4.520 4.520 4.354 0.166 RESID 4 (V): C 175.411 175.411 175.039 0.372 RESID 4 (V): CA 61.993 61.993 61.116 0.877 RESID 4 (V): CB 33.355 33.355 34.374 -1.019 RESID 4 (V): H 8.823 8.823 8.590 0.233 RESID 5 (E): N 128.706 128.706 128.889 -0.183 RESID 5 (E): HA 4.782 4.782 4.654 0.128 RESID 5 (E): C 175.830 175.830 175.411 0.419 RESID 5 (E): CA 54.451 54.451 54.577 -0.126 RESID 5 (E): CB 32.818 32.818 31.754 1.064 RESID 5 (E): H 9.024 9.024 8.546 0.478 RESID 6 (T): N 124.408 124.408 120.024 4.384 RESID 6 (T): HA 3.898 3.898 4.238 -0.340 RESID 6 (T): C 173.675 173.675 174.174 -0.499 RESID 6 (T): CA 66.715 66.715 63.783 2.932 RESID 6 (T): CB 68.934 68.934 69.159 -0.225 RESID 6 (T): H 9.173 9.173 8.682 0.491 RESID 7 (I): N 129.476 129.476 127.034 2.442 RESID 7 (I): HA 4.071 4.071 4.303 -0.232 RESID 7 (I): C 175.768 175.768 176.379 -0.611 RESID 7 (I): CA 63.285 63.285 61.920 1.365 RESID 7 (I): CB 39.659 39.659 39.314 0.345 RESID 7 (I): H 9.329 9.329 9.055 0.274 RESID 8 (S): N 114.774 114.774 115.481 -0.707 RESID 8 (S): HA 4.987 4.987 4.963 0.024 RESID 8 (S): C 171.895 171.895 172.108 -0.213 RESID 8 (S): CA 55.577 55.577 54.742 0.835 RESID 8 (S): CB 64.384 64.384 64.709 -0.325 RESID 8 (S): H 8.300 8.300 8.002 0.298 RESID 9 (P): HA 4.331 4.331 4.603 -0.272 RESID 9 (P): C 177.628 177.628 176.725 0.903 RESID 9 (P): CA 63.646 63.646 62.420 1.226 RESID 9 (P): CB 32.910 32.910 32.801 0.109 RESID 10 (G): N 107.910 107.910 112.333 -4.423 RESID 10 (G): C 174.203 174.203 174.096 0.107 RESID 10 (G): CA 44.176 44.176 45.070 -0.894 RESID 10 (G): H 8.464 8.464 8.130 0.334 RESID 11 (D): N 118.911 118.911 121.382 -2.471 RESID 11 (D): HA 4.289 4.289 4.552 -0.263 RESID 11 (D): C 178.317 178.317 177.340 0.977 RESID 11 (D): CA 54.629 54.629 55.261 -0.632 RESID 11 (D): CB 39.382 39.382 42.123 -2.741 RESID 11 (D): H 8.049 8.049 8.048 0.001 RESID 12 (G): N 108.262 108.262 107.410 0.852 RESID 12 (G): C 173.279 173.279 174.397 -1.118 RESID 12 (G): CA 46.049 46.049 45.882 0.167 RESID 12 (G): H 8.719 8.719 8.111 0.608 RESID 13 (R): N 117.671 117.671 116.949 0.722 RESID 13 (R): HA 4.709 4.709 4.661 0.048 RESID 13 (R): C 175.038 175.038 174.837 0.201 RESID 13 (R): CA 56.794 56.794 55.727 1.067 RESID 13 (R): CB 34.416 34.416 31.573 2.843 RESID 13 (R): H 8.539 8.539 8.024 0.514 RESID 14 (T): N 125.323 125.323 118.175 7.148 RESID 14 (T): HA 4.205 4.205 4.618 -0.413 RESID 14 (T): C 172.353 172.353 172.840 -0.487 RESID 14 (T): CA 62.060 62.060 61.818 0.242 RESID 14 (T): CB 66.395 66.395 68.981 -2.586 RESID 14 (T): H 10.197 10.197 7.593 2.604 RESID 15 (F): N 124.865 124.865 126.354 -1.489 RESID 15 (F): HA 5.232 5.232 5.084 0.148 RESID 15 (F): C 174.388 174.388 174.744 -0.356 RESID 15 (F): CA 54.495 54.495 55.052 -0.557 RESID 15 (F): CB 39.883 39.883 39.469 0.414 RESID 15 (F): H 8.086 8.086 8.630 -0.544 RESID 19 (G): N 112.901 112.901 112.540 0.361 RESID 19 (G): C 174.204 174.204 173.246 0.958 RESID 19 (G): CA 44.943 44.943 44.863 0.080 RESID 19 (G): H 8.682 8.682 8.352 0.330 RESID 20 (Q): N 118.698 118.698 120.584 -1.886 RESID 20 (Q): HA 4.497 4.497 4.643 -0.145 RESID 20 (Q): C 174.974 174.974 174.924 0.050 RESID 20 (Q): CA 56.335 56.335 54.381 1.954 RESID 20 (Q): CB 30.891 30.891 29.632 1.259 RESID 20 (Q): H 8.103 8.103 8.019 0.084 RESID 21 (T): N 119.715 119.715 115.969 3.746 RESID 21 (T): HA 4.457 4.457 4.759 -0.302 RESID 21 (T): C 173.797 173.797 174.201 -0.404 RESID 21 (T): CA 63.067 63.067 62.083 0.984 RESID 21 (T): CB 68.825 68.825 69.464 -0.639 RESID 21 (T): H 8.729 8.729 8.411 0.318 RESID 22 (C): N 126.008 126.008 125.206 0.802 RESID 22 (C): HA 4.269 4.269 4.648 -0.379 RESID 22 (C): C 172.458 172.458 173.127 -0.669 RESID 22 (C): CA 58.011 58.011 56.615 1.395 RESID 22 (C): CB 28.794 28.794 28.352 0.442 RESID 22 (C): H 8.826 8.826 8.386 0.440 RESID 23 (V): N 123.456 123.456 130.242 -6.786 RESID 23 (V): HA 4.595 4.595 4.316 0.279 RESID 23 (V): C 175.899 175.899 174.784 1.115 RESID 23 (V): CA 61.411 61.411 62.269 -0.858 RESID 23 (V): CB 31.277 31.277 30.931 0.346 RESID 23 (V): H 8.063 8.063 8.772 -0.709 RESID 24 (V): N 118.126 118.126 120.925 -2.799 RESID 24 (V): HA 5.852 5.852 4.949 0.903 RESID 24 (V): C 175.589 175.589 174.369 1.220 RESID 24 (V): CA 57.962 57.962 59.777 -1.815 RESID 24 (V): CB 35.885 35.885 36.327 -0.442 RESID 24 (V): H 9.620 9.620 8.751 0.869 RESID 25 (H): N 118.824 118.824 122.060 -3.236 RESID 25 (H): HA 5.865 5.865 5.328 0.537 RESID 25 (H): C 176.663 176.663 175.016 1.647 RESID 25 (H): CA 54.463 54.463 55.363 -0.900 RESID 25 (H): CB 35.454 35.454 31.738 3.716 RESID 25 (H): H 8.579 8.579 8.284 0.295 RESID 26 (Y): N 118.524 118.524 123.516 -4.992 RESID 26 (Y): HA 6.441 6.441 5.641 0.800 RESID 26 (Y): C 173.864 173.864 174.759 -0.895 RESID 26 (Y): CA 55.934 55.934 55.155 0.779 RESID 26 (Y): CB 44.380 44.380 41.026 3.354 RESID 26 (Y): H 9.937 9.937 9.247 0.690 RESID 27 (T): N 117.098 117.098 114.678 2.420 RESID 27 (T): HA 4.482 4.482 4.459 0.023 RESID 27 (T): C 172.648 172.648 173.353 -0.705 RESID 27 (T): CA 63.163 63.163 62.033 1.130 RESID 27 (T): CB 72.324 72.324 70.130 2.194 RESID 27 (T): H 8.716 8.716 8.771 -0.055 RESID 28 (G): N 115.590 115.590 114.108 1.482 RESID 28 (G): C 171.083 171.083 171.495 -0.412 RESID 28 (G): CA 45.419 45.419 43.495 1.924 RESID 28 (G): H 9.316 9.316 8.624 0.692 RESID 29 (M): N 125.723 125.723 124.410 1.313 RESID 29 (M): HA 5.251 5.251 4.558 0.693 RESID 29 (M): C 175.508 175.508 175.520 -0.012 RESID 29 (M): CA 54.221 54.221 54.144 0.077 RESID 29 (M): CB 37.913 37.913 36.818 1.095 RESID 29 (M): H 9.192 9.192 8.760 0.432 RESID 30 (L): N 119.150 119.150 123.428 -4.278 RESID 30 (L): HA 4.772 4.772 4.235 0.537 RESID 30 (L): C 179.278 179.278 178.722 0.556 RESID 30 (L): CA 54.169 54.169 56.006 -1.837 RESID 30 (L): CB 41.634 41.634 42.603 -0.969 RESID 30 (L): H 8.433 8.433 8.795 -0.362 RESID 31 (E): N 120.636 120.636 120.801 -0.165 RESID 31 (E): HA 3.816 3.816 4.007 -0.191 RESID 31 (E): C 176.568 176.568 177.465 -0.897 RESID 31 (E): CA 59.788 59.788 59.298 0.490 RESID 31 (E): CB 29.883 29.883 29.733 0.150 RESID 31 (E): H 9.110 9.110 9.096 0.014 RESID 32 (D): N 115.429 115.429 115.454 -0.025 RESID 32 (D): HA 4.420 4.420 4.714 -0.294 RESID 32 (D): C 177.209 177.209 175.876 1.333 RESID 32 (D): CA 53.556 53.556 54.287 -0.731 RESID 32 (D): CB 40.030 40.030 41.325 -1.295 RESID 32 (D): H 7.826 7.826 8.223 -0.397 RESID 37 (D): N 118.871 118.871 122.189 -3.318 RESID 37 (D): HA 4.827 4.827 4.905 -0.078 RESID 37 (D): C 174.807 174.807 174.007 0.800 RESID 37 (D): CA 54.739 54.739 55.355 -0.616 RESID 37 (D): CB 44.386 44.386 44.003 0.383 RESID 37 (D): H 6.765 6.765 7.686 -0.921 RESID 38 (S): N 118.532 118.532 117.421 1.111 RESID 38 (S): HA 4.581 4.581 4.641 -0.060 RESID 38 (S): C 174.967 174.967 174.642 0.325 RESID 38 (S): CA 57.033 57.033 55.544 1.489 RESID 38 (S): CB 64.862 64.862 65.592 -0.730 RESID 38 (S): H 8.196 8.196 8.282 -0.086 RESID 39 (S): N 124.920 124.920 123.478 1.442 RESID 39 (S): HA 4.131 4.131 4.439 -0.308 RESID 39 (S): C 177.101 177.101 175.705 1.396 RESID 39 (S): CA 61.690 61.690 60.218 1.472 RESID 39 (S): CB 61.632 61.632 63.434 -1.802 RESID 39 (S): H 7.872 7.872 8.021 -0.149 RESID 40 (R): N 124.309 124.309 119.607 4.702 RESID 40 (R): HA 3.607 3.607 4.260 -0.653 RESID 40 (R): C 179.844 179.844 177.438 2.406 RESID 40 (R): CA 58.859 58.859 57.802 1.057 RESID 40 (R): CB 28.763 28.763 30.058 -1.295 RESID 40 (R): H 7.617 7.617 7.570 0.047 RESID 41 (D): N 118.394 118.394 118.088 0.306 RESID 41 (D): HA 4.314 4.314 4.438 -0.124 RESID 41 (D): C 176.750 176.750 177.167 -0.417 RESID 41 (D): CA 56.536 56.536 56.302 0.234 RESID 41 (D): CB 40.095 40.095 39.816 0.279 RESID 41 (D): H 7.079 7.079 8.095 -1.016 RESID 42 (R): N 115.037 115.037 117.491 -2.454 RESID 42 (R): HA 4.431 4.431 4.478 -0.047 RESID 42 (R): C 175.430 175.430 175.727 -0.297 RESID 42 (R): CA 56.099 56.099 55.560 0.539 RESID 42 (R): CB 31.577 31.577 30.675 0.901 RESID 42 (R): H 6.859 6.859 8.166 -1.307 RESID 49 (M): N 123.105 123.105 120.756 2.349 RESID 49 (M): HA 4.681 4.681 4.885 -0.204 RESID 49 (M): C 176.492 176.492 174.990 1.502 RESID 49 (M): CA 54.487 54.487 54.558 -0.071 RESID 49 (M): CB 33.755 33.755 34.704 -0.949 RESID 49 (M): H 9.261 9.261 8.403 0.858 RESID 50 (L): N 131.689 131.689 123.679 8.010 RESID 50 (L): HA 4.210 4.210 4.768 -0.558 RESID 50 (L): C 177.825 177.825 178.067 -0.242 RESID 50 (L): CA 57.249 57.249 54.167 3.082 RESID 50 (L): CB 41.752 41.752 41.531 0.221 RESID 50 (L): H 8.633 8.633 7.827 0.806 RESID 54 (E): N 117.417 117.417 119.141 -1.724 RESID 54 (E): HA 4.220 4.220 4.302 -0.082 RESID 54 (E): C 176.221 176.221 176.048 0.173 RESID 54 (E): CA 57.447 57.447 58.039 -0.592 RESID 54 (E): CB 31.200 31.200 30.558 0.641 RESID 54 (E): H 9.389 9.389 8.922 0.467 RESID 55 (V): N 108.426 108.426 113.801 -5.375 RESID 55 (V): HA 4.314 4.314 4.255 0.059 RESID 55 (V): C 175.226 175.226 175.145 0.081 RESID 55 (V): CA 57.461 57.461 59.853 -2.392 RESID 55 (V): CB 35.557 35.557 33.498 2.059 RESID 55 (V): H 6.820 6.820 7.279 -0.459 RESID 56 (I): N 111.618 111.618 113.596 -1.978 RESID 56 (I): HA 3.853 3.853 4.111 -0.258 RESID 56 (I): C 177.344 177.344 176.208 1.136 RESID 56 (I): CA 61.975 61.975 60.212 1.763 RESID 56 (I): CB 38.342 38.342 38.306 0.036 RESID 56 (I): H 7.404 7.404 7.405 -0.001 RESID 57 (R): N 124.436 124.436 123.668 0.768 RESID 57 (R): HA 4.063 4.063 4.012 0.051 RESID 57 (R): C 179.428 179.428 178.537 0.891 RESID 57 (R): CA 59.838 59.838 59.702 0.136 RESID 57 (R): CB 30.630 30.630 30.176 0.454 RESID 57 (R): H 8.631 8.631 8.475 0.156 RESID 58 (G): N 107.151 107.151 105.052 2.099 RESID 58 (G): C 175.210 175.210 175.459 -0.249 RESID 58 (G): CA 47.621 47.621 46.688 0.933 RESID 58 (G): H 9.688 9.688 7.986 1.702 RESID 59 (W): N 119.956 119.956 121.429 -1.473 RESID 59 (W): HA 4.227 4.227 4.522 -0.295 RESID 59 (W): C 177.529 177.529 178.620 -1.091 RESID 59 (W): CA 59.681 59.681 58.563 1.118 RESID 59 (W): CB 29.092 29.092 29.371 -0.279 RESID 59 (W): H 7.534 7.534 7.499 0.035 RESID 60 (E): N 118.374 118.374 118.908 -0.534 RESID 60 (E): HA 3.890 3.890 4.200 -0.310 RESID 60 (E): C 178.377 178.377 179.319 -0.942 RESID 60 (E): CA 61.081 61.081 59.953 1.128 RESID 60 (E): CB 29.417 29.417 29.521 -0.104 RESID 60 (E): H 7.275 7.275 8.029 -0.754 RESID 61 (E): N 113.896 113.896 117.818 -3.922 RESID 61 (E): HA 4.149 4.149 4.339 -0.190 RESID 61 (E): C 179.320 179.320 178.274 1.046 RESID 61 (E): CA 58.633 58.633 57.737 0.896 RESID 61 (E): CB 29.872 29.872 29.891 -0.019 RESID 61 (E): H 8.390 8.390 8.221 0.169 RESID 62 (G): N 106.899 106.899 108.178 -1.279 RESID 62 (G): C 174.585 174.585 176.040 -1.455 RESID 62 (G): CA 47.194 47.194 46.274 0.920 RESID 62 (G): H 7.932 7.932 7.717 0.215 RESID 63 (V): N 120.730 120.730 122.490 -1.760 RESID 63 (V): HA 3.927 3.927 3.869 0.058 RESID 63 (V): C 177.334 177.334 177.368 -0.034 RESID 63 (V): CA 65.419 65.419 65.316 0.103 RESID 63 (V): CB 31.126 31.126 31.634 -0.508 RESID 63 (V): H 8.688 8.688 8.616 0.072 RESID 64 (A): N 117.132 117.132 120.308 -3.176 RESID 64 (A): HA 4.014 4.014 4.310 -0.296 RESID 64 (A): C 177.759 177.759 178.124 -0.365 RESID 64 (A): CA 54.526 54.526 53.761 0.765 RESID 64 (A): CB 18.715 18.715 18.628 0.087 RESID 64 (A): H 7.160 7.160 8.173 -1.013 RESID 65 (Q): N 112.231 112.231 116.232 -4.001 RESID 65 (Q): HA 4.359 4.359 4.381 -0.022 RESID 65 (Q): C 175.568 175.568 175.860 -0.292 RESID 65 (Q): CA 55.459 55.459 55.986 -0.527 RESID 65 (Q): CB 30.028 30.028 29.587 0.441 RESID 65 (Q): H 7.143 7.143 7.848 -0.705 RESID 66 (M): N 122.412 122.412 118.516 3.896 RESID 66 (M): HA 4.788 4.788 4.808 -0.020 RESID 66 (M): C 172.467 172.467 175.026 -2.559 RESID 66 (M): CA 55.118 55.118 54.269 0.849 RESID 66 (M): CB 35.667 35.667 34.938 0.730 RESID 66 (M): H 7.965 7.965 7.506 0.459 RESID 67 (S): N 107.611 107.611 114.132 -6.521 RESID 67 (S): HA 4.833 4.833 4.502 0.331 RESID 67 (S): C 176.275 176.275 174.345 1.930 RESID 67 (S): CA 54.465 54.465 55.777 -1.312 RESID 67 (S): CB 65.982 65.982 65.071 0.911 RESID 67 (S): H 8.182 8.182 8.170 0.012 RESID 68 (V): N 119.266 119.266 121.096 -1.830 RESID 68 (V): HA 3.105 3.105 3.524 -0.419 RESID 68 (V): C 176.390 176.390 176.428 -0.038 RESID 68 (V): CA 67.074 67.074 65.280 1.794 RESID 68 (V): CB 31.503 31.503 31.160 0.343 RESID 68 (V): H 7.650 7.650 8.240 -0.590 RESID 69 (G): N 116.900 116.900 113.830 3.070 RESID 69 (G): C 173.934 173.934 173.786 0.148 RESID 69 (G): CA 44.407 44.407 44.841 -0.434 RESID 69 (G): H 8.855 8.855 8.725 0.130 RESID 70 (Q): N 123.210 123.210 120.773 2.437 RESID 70 (Q): HA 4.035 4.035 4.757 -0.722 RESID 70 (Q): C 173.663 173.663 174.452 -0.789 RESID 70 (Q): CA 55.788 55.788 54.862 0.926 RESID 70 (Q): CB 30.551 30.551 31.331 -0.780 RESID 70 (Q): H 8.607 8.607 7.958 0.649 RESID 71 (R): N 124.586 124.586 126.056 -1.470 RESID 71 (R): HA 5.660 5.660 4.854 0.806 RESID 71 (R): C 175.582 175.582 173.975 1.607 RESID 71 (R): CA 53.936 53.936 54.703 -0.767 RESID 71 (R): CB 33.739 33.739 32.618 1.121 RESID 71 (R): H 8.802 8.802 8.701 0.101 RESID 75 (T): N 121.856 121.856 121.278 0.578 RESID 75 (T): HA 5.052 5.052 4.737 0.315 RESID 75 (T): C 175.079 175.079 173.527 1.552 RESID 75 (T): CA 63.355 63.355 62.615 0.740 RESID 75 (T): CB 68.790 68.790 69.444 -0.654 RESID 75 (T): H 8.884 8.884 8.719 0.165 RESID 76 (I): N 129.859 129.859 128.537 1.322 RESID 76 (I): HA 4.680 4.680 4.689 -0.009 RESID 76 (I): C 173.943 173.943 175.522 -1.579 RESID 76 (I): CA 60.898 60.898 58.408 2.490 RESID 76 (I): CB 41.236 41.236 39.225 2.011 RESID 76 (I): H 9.864 9.864 8.841 1.023 RESID 77 (S): N 123.243 123.243 120.330 2.913 RESID 77 (S): HA 4.732 4.732 5.127 -0.395 RESID 77 (S): C 173.647 173.647 174.132 -0.485 RESID 77 (S): CA 57.726 57.726 55.526 2.200 RESID 77 (S): CB 62.763 62.763 63.679 -0.916 RESID 77 (S): H 8.612 8.612 8.397 0.215 RESID 78 (P): HA 4.488 4.488 4.409 0.079 RESID 78 (P): C 180.133 180.133 177.132 3.001 RESID 78 (P): CA 65.828 65.828 65.081 0.747 RESID 78 (P): CB 30.995 30.995 32.125 -1.130 RESID 79 (D): N 115.934 115.934 115.841 0.093 RESID 79 (D): HA 4.390 4.390 4.546 -0.156 RESID 79 (D): C 176.810 176.810 177.382 -0.572 RESID 79 (D): CA 56.159 56.159 56.249 -0.090 RESID 79 (D): CB 39.361 39.361 41.106 -1.745 RESID 79 (D): H 8.799 8.799 8.633 0.166 RESID 80 (Y): N 120.969 120.969 119.028 1.941 RESID 80 (Y): HA 4.377 4.377 4.448 -0.071 RESID 80 (Y): C 173.332 173.332 176.638 -3.306 RESID 80 (Y): CA 57.597 57.597 59.511 -1.914 RESID 80 (Y): CB 38.903 38.903 39.501 -0.598 RESID 80 (Y): H 8.116 8.116 7.722 0.394 RESID 81 (A): N 125.669 125.669 122.986 2.683 RESID 81 (A): HA 4.421 4.421 4.006 0.415 RESID 81 (A): C 175.888 175.888 177.337 -1.449 RESID 81 (A): CA 51.701 51.701 54.547 -2.846 RESID 81 (A): CB 19.334 19.334 19.141 0.193 RESID 81 (A): H 7.801 7.801 8.359 -0.558 RESID 82 (Y): N 122.080 122.080 114.817 7.263 RESID 82 (Y): HA 4.566 4.566 4.587 -0.021 RESID 82 (Y): C 176.653 176.653 176.488 0.165 RESID 82 (Y): CA 58.865 58.865 58.443 0.422 RESID 82 (Y): CB 37.995 37.995 41.744 -3.749 RESID 82 (Y): H 9.321 9.321 7.604 1.717 RESID 83 (G): N 108.394 108.394 106.619 1.775 RESID 83 (G): C 175.214 175.214 172.803 2.411 RESID 83 (G): CA 46.827 46.827 45.265 1.562 RESID 83 (G): H 8.535 8.535 7.900 0.635 RESID 84 (A): HA 3.273 3.273 4.379 -1.106 RESID 84 (A): C 177.536 177.536 177.836 -0.300 RESID 84 (A): CA 53.514 53.514 53.649 -0.135 RESID 84 (A): CB 19.318 19.318 18.831 0.487 RESID 85 (T): N 109.341 109.341 113.593 -4.252 RESID 85 (T): HA 4.038 4.038 4.203 -0.165 RESID 85 (T): C 177.149 177.149 175.086 2.063 RESID 85 (T): CA 64.040 64.040 62.251 1.790 RESID 85 (T): CB 69.466 69.466 69.714 -0.248 RESID 85 (T): H 7.927 7.927 7.933 -0.006 RESID 86 (G): N 106.961 106.961 109.086 -2.125 RESID 86 (G): C 171.567 171.567 173.170 -1.603 RESID 86 (G): CA 45.151 45.151 44.716 0.435 RESID 86 (G): H 7.341 7.341 7.802 -0.461 RESID 87 (H): N 121.870 121.870 120.401 1.469 RESID 87 (H): HA 4.967 4.967 4.661 0.306 RESID 87 (H): C 172.750 172.750 173.661 -0.911 RESID 87 (H): CA 53.029 53.029 52.641 0.388 RESID 87 (H): CB 32.349 32.349 30.658 1.691 RESID 87 (H): H 8.799 8.799 8.056 0.743 RESID 88 (P): HA 4.132 4.132 4.299 -0.167 RESID 88 (P): C 176.585 176.585 177.405 -0.820 RESID 88 (P): CA 65.123 65.123 63.670 1.452 RESID 88 (P): CB 31.851 31.851 31.703 0.148 RESID 89 (G): N 113.445 113.445 113.309 0.136 RESID 89 (G): C 174.030 174.030 174.730 -0.700 RESID 89 (G): CA 45.251 45.251 45.137 0.114 RESID 89 (G): H 8.571 8.571 8.698 -0.127 RESID 90 (I): N 118.128 118.128 121.124 -2.996 RESID 90 (I): HA 4.252 4.252 4.217 0.035 RESID 90 (I): C 174.403 174.403 175.913 -1.510 RESID 90 (I): CA 62.855 62.855 62.540 0.315 RESID 90 (I): CB 41.565 41.565 39.011 2.554 RESID 90 (I): H 8.103 8.103 7.630 0.473 RESID 91 (I): N 119.444 119.444 120.395 -0.951 RESID 91 (I): HA 4.506 4.506 4.331 0.175 RESID 91 (I): C 174.345 174.345 173.835 0.510 RESID 91 (I): CA 56.335 56.335 57.005 -0.670 RESID 91 (I): CB 40.719 40.719 36.715 4.004 RESID 91 (I): H 8.241 8.241 7.539 0.702 RESID 92 (P): HA 4.717 4.717 4.689 0.028 RESID 92 (P): CB 31.011 31.011 31.376 -0.365 RESID 93 (P): HA 3.617 3.617 4.302 -0.685 RESID 93 (P): C 175.714 175.714 176.985 -1.271 RESID 93 (P): CA 63.618 63.618 63.096 0.522 RESID 93 (P): CB 33.171 33.171 32.398 0.773 RESID 94 (H): N 115.851 115.851 116.661 -0.810 RESID 94 (H): HA 3.804 3.804 4.163 -0.359 RESID 94 (H): C 173.821 173.821 173.742 0.079 RESID 94 (H): CA 57.145 57.145 57.526 -0.381 RESID 94 (H): CB 27.977 27.977 27.740 0.237 RESID 94 (H): H 7.934 7.934 8.518 -0.584 RESID 95 (A): N 122.072 122.072 120.701 1.371 RESID 95 (A): HA 4.459 4.459 4.682 -0.223 RESID 95 (A): C 177.246 177.246 175.591 1.655 RESID 95 (A): CA 52.728 52.728 50.894 1.834 RESID 95 (A): CB 20.567 20.567 21.970 -1.403 RESID 95 (A): H 7.706 7.706 7.768 -0.062 RESID 96 (T): N 122.875 122.875 119.640 3.235 RESID 96 (T): HA 4.650 4.650 4.490 0.160 RESID 96 (T): C 173.818 173.818 173.782 0.036 RESID 96 (T): CA 63.778 63.778 63.398 0.380 RESID 96 (T): CB 69.588 69.588 69.805 -0.217 RESID 96 (T): H 8.448 8.448 8.219 0.229 RESID 97 (L): N 124.809 124.809 125.045 -0.236 RESID 97 (L): HA 5.110 5.110 4.735 0.375 RESID 97 (L): C 175.041 175.041 175.315 -0.274 RESID 97 (L): CA 52.832 52.832 53.912 -1.080 RESID 97 (L): CB 46.391 46.391 45.500 0.891 RESID 97 (L): H 8.725 8.725 9.003 -0.278 RESID 98 (V): N 121.081 121.081 118.838 2.243 RESID 98 (V): HA 5.215 5.215 4.509 0.706 RESID 98 (V): C 175.150 175.150 174.406 0.744 RESID 98 (V): CA 60.662 60.662 61.569 -0.908 RESID 98 (V): CB 34.355 34.355 33.996 0.359 RESID 98 (V): H 8.692 8.692 8.629 0.063 RESID 99 (F): N 123.638 123.638 125.983 -2.345 RESID 99 (F): HA 5.754 5.754 5.630 0.124 RESID 99 (F): C 174.328 174.328 174.065 0.263 RESID 99 (F): CA 55.196 55.196 56.283 -1.087 RESID 99 (F): CB 43.396 43.396 43.452 -0.056 RESID 99 (F): H 9.724 9.724 9.253 0.471 RESID 100 (D): N 124.358 124.358 124.615 -0.257 RESID 100 (D): HA 5.164 5.164 5.061 0.103 RESID 100 (D): C 176.946 176.946 175.463 1.483 RESID 100 (D): CA 52.778 52.778 53.114 -0.336 RESID 100 (D): CB 42.320 42.320 43.066 -0.746 RESID 100 (D): H 8.775 8.775 8.570 0.205 RESID 101 (V): N 126.428 126.428 119.911 6.517 RESID 101 (V): HA 5.057 5.057 5.436 -0.379 RESID 101 (V): C 172.620 172.620 174.127 -1.507 RESID 101 (V): CA 61.041 61.041 59.291 1.750 RESID 101 (V): CB 35.481 35.481 34.217 1.264 RESID 101 (V): H 9.513 9.513 7.723 1.790 RESID 102 (E): N 128.393 128.393 120.645 7.748 RESID 102 (E): HA 5.392 5.392 4.917 0.475 RESID 102 (E): C 175.174 175.174 175.062 0.112 RESID 102 (E): CA 53.979 53.979 53.739 0.240 RESID 102 (E): CB 33.852 33.852 32.746 1.106 RESID 102 (E): H 9.285 9.285 8.200 1.085 RESID 103 (L): N 128.290 128.290 125.717 2.573 RESID 103 (L): HA 4.671 4.671 4.323 0.348 RESID 103 (L): C 174.266 174.266 175.843 -1.577 RESID 103 (L): CA 54.356 54.356 54.708 -0.352 RESID 103 (L): CB 41.465 41.465 40.550 0.915 RESID 103 (L): H 8.613 8.613 8.770 -0.157 N HA C CA CB H RESID -1 (S): 2.141 -0.126 -0.558 -0.855 0.135 0.260 RESID 0 (M): 1.309 -0.193 0.204 0.065 -0.800 0.557 RESID 1 (G): 0.289 ----- -0.146 0.648 ----- 0.186 RESID 2 (V): -2.328 -0.281 -0.547 -0.184 0.851 0.171 RESID 3 (Q): -1.946 0.030 0.332 -0.444 0.673 0.308 RESID 4 (V): 1.114 0.166 0.372 0.877 -1.019 0.233 RESID 5 (E): -0.183 0.128 0.419 -0.126 1.064 0.478 RESID 6 (T): 4.384 -0.340 -0.499 2.932 -0.225 0.491 RESID 7 (I): 2.442 -0.232 -0.611 1.365 0.345 0.274 RESID 8 (S): -0.707 0.024 -0.213 0.835 -0.325 0.298 RESID 9 (P): ----- -0.272 0.903 1.226 0.109 ----- RESID 10 (G): -4.423 ----- 0.107 -0.894 ----- 0.334 RESID 11 (D): -2.471 -0.263 0.977 -0.632 -2.741 0.001 RESID 12 (G): 0.852 ----- -1.118 0.167 ----- 0.608 RESID 13 (R): 0.722 0.048 0.201 1.067 2.843 0.514 RESID 14 (T): 7.148 -0.413 -0.487 0.242 -2.586 2.604 RESID 15 (F): -1.489 0.148 -0.356 -0.557 0.414 -0.544 RESID 19 (G): 0.361 ----- 0.958 0.080 ----- 0.330 RESID 20 (Q): -1.886 -0.145 0.050 1.954 1.259 0.084 RESID 21 (T): 3.746 -0.302 -0.404 0.984 -0.639 0.318 RESID 22 (C): 0.802 -0.379 -0.669 1.395 0.442 0.440 RESID 23 (V): -6.786 0.279 1.115 -0.858 0.346 -0.709 RESID 24 (V): -2.799 0.903 1.220 -1.815 -0.442 0.869 RESID 25 (H): -3.236 0.537 1.647 -0.900 3.716 0.295 RESID 26 (Y): -4.992 0.800 -0.895 0.779 3.354 0.690 RESID 27 (T): 2.420 0.023 -0.705 1.130 2.194 -0.055 RESID 28 (G): 1.482 ----- -0.412 1.924 ----- 0.692 RESID 29 (M): 1.313 0.693 -0.012 0.077 1.095 0.432 RESID 30 (L): -4.278 0.537 0.556 -1.837 -0.969 -0.362 RESID 31 (E): -0.165 -0.191 -0.897 0.490 0.150 0.014 RESID 32 (D): -0.025 -0.294 1.333 -0.731 -1.295 -0.397 RESID 37 (D): -3.318 -0.078 0.800 -0.616 0.383 -0.921 RESID 38 (S): 1.111 -0.060 0.325 1.489 -0.730 -0.086 RESID 39 (S): 1.442 -0.308 1.396 1.472 -1.802 -0.149 RESID 40 (R): 4.702 -0.653 2.406 1.057 -1.295 0.047 RESID 41 (D): 0.306 -0.124 -0.417 0.234 0.279 -1.016 RESID 42 (R): -2.454 -0.047 -0.297 0.539 0.901 -1.307 RESID 49 (M): 2.349 -0.204 1.502 -0.071 -0.949 0.858 RESID 50 (L): 8.010 -0.558 -0.242 3.082 0.221 0.806 RESID 54 (E): -1.724 -0.082 0.173 -0.592 0.641 0.467 RESID 55 (V): -5.375 0.059 0.081 -2.392 2.059 -0.459 RESID 56 (I): -1.978 -0.258 1.136 1.763 0.036 -0.001 RESID 57 (R): 0.768 0.051 0.891 0.136 0.454 0.156 RESID 58 (G): 2.099 ----- -0.249 0.933 ----- 1.702 RESID 59 (W): -1.473 -0.295 -1.091 1.118 -0.279 0.035 RESID 60 (E): -0.534 -0.310 -0.942 1.128 -0.104 -0.754 RESID 61 (E): -3.922 -0.190 1.046 0.896 -0.019 0.169 RESID 62 (G): -1.279 ----- -1.455 0.920 ----- 0.215 RESID 63 (V): -1.760 0.058 -0.034 0.103 -0.508 0.072 RESID 64 (A): -3.176 -0.296 -0.365 0.765 0.087 -1.013 RESID 65 (Q): -4.001 -0.022 -0.292 -0.527 0.441 -0.705 RESID 66 (M): 3.896 -0.020 -2.559 0.849 0.730 0.459 RESID 67 (S): -6.521 0.331 1.930 -1.312 0.911 0.012 RESID 68 (V): -1.830 -0.419 -0.038 1.794 0.343 -0.590 RESID 69 (G): 3.070 ----- 0.148 -0.434 ----- 0.130 RESID 70 (Q): 2.437 -0.722 -0.789 0.926 -0.780 0.649 RESID 71 (R): -1.470 0.806 1.607 -0.767 1.121 0.101 RESID 75 (T): 0.578 0.315 1.552 0.740 -0.654 0.165 RESID 76 (I): 1.322 -0.009 -1.579 2.490 2.011 1.023 RESID 77 (S): 2.913 -0.395 -0.485 2.200 -0.916 0.215 RESID 78 (P): ----- 0.079 3.001 0.747 -1.130 ----- RESID 79 (D): 0.093 -0.156 -0.572 -0.090 -1.745 0.166 RESID 80 (Y): 1.941 -0.071 -3.306 -1.914 -0.598 0.394 RESID 81 (A): 2.683 0.415 -1.449 -2.846 0.193 -0.558 RESID 82 (Y): 7.263 -0.021 0.165 0.422 -3.749 1.717 RESID 83 (G): 1.775 ----- 2.411 1.562 ----- 0.635 RESID 84 (A): ----- -1.106 -0.300 -0.135 0.487 ----- RESID 85 (T): -4.252 -0.165 2.063 1.790 -0.248 -0.006 RESID 86 (G): -2.125 ----- -1.603 0.435 ----- -0.461 RESID 87 (H): 1.469 0.306 -0.911 0.388 1.691 0.743 RESID 88 (P): ----- -0.167 -0.820 1.452 0.148 ----- RESID 89 (G): 0.136 ----- -0.700 0.114 ----- -0.127 RESID 90 (I): -2.996 0.035 -1.510 0.315 2.554 0.473 RESID 91 (I): -0.951 0.175 0.510 -0.670 4.004 0.702 RESID 92 (P): ----- 0.028 ----- ----- -0.365 ----- RESID 93 (P): ----- -0.685 -1.271 0.522 0.773 ----- RESID 94 (H): -0.810 -0.359 0.079 -0.381 0.237 -0.584 RESID 95 (A): 1.371 -0.223 1.655 1.834 -1.403 -0.062 RESID 96 (T): 3.235 0.160 0.036 0.380 -0.217 0.229 RESID 97 (L): -0.236 0.375 -0.274 -1.080 0.891 -0.278 RESID 98 (V): 2.243 0.706 0.744 -0.908 0.359 0.063 RESID 99 (F): -2.345 0.124 0.263 -1.087 -0.056 0.471 RESID 100 (D): -0.257 0.103 1.483 -0.336 -0.746 0.205 RESID 101 (V): 6.517 -0.379 -1.507 1.750 1.264 1.790 RESID 102 (E): 7.748 0.475 0.112 0.240 1.106 1.085 RESID 103 (L): 2.573 0.348 -1.577 -0.352 0.915 -0.157 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 80 Average Difference: -0.151 +/- 3.146 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 98 Average Difference: 0.051 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 86 Average Difference: -0.025 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 86 Average Difference: -0.341 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 76 Average Difference: -0.170 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 80 Average Difference: -0.202 +/- 0.638 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.792 -0.307 RESID -2 (P): C 176.570 176.570 176.874 -0.304 RESID -2 (P): CA 63.243 63.243 62.707 0.536 RESID -2 (P): CB 32.290 32.290 32.636 -0.346 RESID -1 (S): N 116.659 116.659 116.471 0.188 RESID -1 (S): HA 4.422 4.422 4.526 -0.104 RESID -1 (S): C 174.384 174.384 174.861 -0.477 RESID -1 (S): CA 58.230 58.230 59.320 -1.090 RESID -1 (S): CB 63.838 63.838 63.599 0.239 RESID -1 (S): H 8.542 8.542 8.407 0.135 RESID 0 (M): N 122.115 122.115 119.436 2.679 RESID 0 (M): HA 4.441 4.441 4.575 -0.134 RESID 0 (M): C 176.182 176.182 177.094 -0.912 RESID 0 (M): CA 55.346 55.346 54.675 0.671 RESID 0 (M): CB 33.248 33.248 33.678 -0.430 RESID 0 (M): H 8.356 8.356 7.634 0.722 RESID 1 (G): N 110.724 110.724 109.173 1.551 RESID 1 (G): C 172.468 172.468 173.323 -0.855 RESID 1 (G): CA 45.585 45.585 44.950 0.635 RESID 1 (G): H 8.157 8.157 8.532 -0.375 RESID 2 (V): N 117.765 117.765 119.805 -2.040 RESID 2 (V): HA 4.889 4.889 5.125 -0.236 RESID 2 (V): C 173.396 173.396 174.352 -0.956 RESID 2 (V): CA 59.731 59.731 59.722 0.009 RESID 2 (V): CB 34.600 34.600 33.187 1.413 RESID 2 (V): H 7.471 7.471 7.108 0.363 RESID 3 (Q): N 126.962 126.962 128.473 -1.511 RESID 3 (Q): HA 4.686 4.686 4.640 0.046 RESID 3 (Q): C 174.658 174.658 174.539 0.119 RESID 3 (Q): CA 54.379 54.379 54.901 -0.522 RESID 3 (Q): CB 31.669 31.669 31.339 0.330 RESID 3 (Q): H 8.514 8.514 8.123 0.391 RESID 4 (V): N 125.396 125.396 125.096 0.300 RESID 4 (V): HA 4.520 4.520 4.354 0.166 RESID 4 (V): C 175.411 175.411 175.354 0.057 RESID 4 (V): CA 61.993 61.993 61.655 0.338 RESID 4 (V): CB 33.355 33.355 32.827 0.528 RESID 4 (V): H 8.823 8.823 8.688 0.135 RESID 5 (E): N 128.706 128.706 127.820 0.886 RESID 5 (E): HA 4.782 4.782 4.618 0.164 RESID 5 (E): C 175.830 175.830 175.757 0.073 RESID 5 (E): CA 54.451 54.451 54.505 -0.054 RESID 5 (E): CB 32.818 32.818 31.156 1.662 RESID 5 (E): H 9.024 9.024 8.661 0.363 RESID 6 (T): N 124.408 124.408 120.349 4.059 RESID 6 (T): HA 3.898 3.898 4.275 -0.377 RESID 6 (T): C 173.675 173.675 174.023 -0.348 RESID 6 (T): CA 66.715 66.715 63.640 3.075 RESID 6 (T): CB 68.934 68.934 69.205 -0.271 RESID 6 (T): H 9.173 9.173 8.687 0.486 RESID 7 (I): N 129.476 129.476 127.226 2.250 RESID 7 (I): HA 4.071 4.071 4.258 -0.187 RESID 7 (I): C 175.768 175.768 176.367 -0.599 RESID 7 (I): CA 63.285 63.285 61.957 1.328 RESID 7 (I): CB 39.659 39.659 39.315 0.344 RESID 7 (I): H 9.329 9.329 8.977 0.352 RESID 8 (S): N 114.774 114.774 115.372 -0.598 RESID 8 (S): HA 4.987 4.987 4.951 0.036 RESID 8 (S): C 171.895 171.895 172.207 -0.312 RESID 8 (S): CA 55.577 55.577 54.873 0.704 RESID 8 (S): CB 64.384 64.384 64.812 -0.428 RESID 8 (S): H 8.300 8.300 7.988 0.312 RESID 9 (P): HA 4.331 4.331 4.602 -0.271 RESID 9 (P): C 177.628 177.628 176.708 0.920 RESID 9 (P): CA 63.646 63.646 62.459 1.187 RESID 9 (P): CB 32.910 32.910 32.819 0.091 RESID 10 (G): N 107.910 107.910 112.453 -4.543 RESID 10 (G): C 174.203 174.203 174.124 0.079 RESID 10 (G): CA 44.176 44.176 45.061 -0.885 RESID 10 (G): H 8.464 8.464 8.119 0.345 RESID 11 (D): N 118.911 118.911 120.897 -1.986 RESID 11 (D): HA 4.289 4.289 4.630 -0.341 RESID 11 (D): C 178.317 178.317 177.362 0.955 RESID 11 (D): CA 54.629 54.629 55.852 -1.223 RESID 11 (D): CB 39.382 39.382 42.186 -2.804 RESID 11 (D): H 8.049 8.049 8.103 -0.054 RESID 12 (G): N 108.262 108.262 106.747 1.515 RESID 12 (G): C 173.279 173.279 174.213 -0.934 RESID 12 (G): CA 46.049 46.049 46.404 -0.355 RESID 12 (G): H 8.719 8.719 8.157 0.562 RESID 13 (R): N 117.671 117.671 116.918 0.753 RESID 13 (R): HA 4.709 4.709 4.662 0.047 RESID 13 (R): C 175.038 175.038 174.828 0.210 RESID 13 (R): CA 56.794 56.794 55.723 1.071 RESID 13 (R): CB 34.416 34.416 31.580 2.836 RESID 13 (R): H 8.539 8.539 8.022 0.517 RESID 14 (T): N 125.323 125.323 118.165 7.158 RESID 14 (T): HA 4.205 4.205 4.621 -0.416 RESID 14 (T): C 172.353 172.353 172.845 -0.492 RESID 14 (T): CA 62.060 62.060 61.814 0.246 RESID 14 (T): CB 66.395 66.395 68.992 -2.597 RESID 14 (T): H 10.197 10.197 7.594 2.603 RESID 15 (F): N 124.865 124.865 126.378 -1.513 RESID 15 (F): HA 5.232 5.232 5.073 0.159 RESID 15 (F): C 174.388 174.388 174.751 -0.363 RESID 15 (F): CA 54.495 54.495 55.056 -0.561 RESID 15 (F): CB 39.883 39.883 39.426 0.457 RESID 15 (F): H 8.086 8.086 8.641 -0.555 RESID 19 (G): N 112.901 112.901 113.008 -0.107 RESID 19 (G): C 174.204 174.204 173.493 0.711 RESID 19 (G): CA 44.943 44.943 45.361 -0.418 RESID 19 (G): H 8.682 8.682 8.521 0.161 RESID 20 (Q): N 118.698 118.698 119.796 -1.098 RESID 20 (Q): HA 4.497 4.497 4.734 -0.237 RESID 20 (Q): C 174.974 174.974 174.688 0.286 RESID 20 (Q): CA 56.335 56.335 53.218 3.117 RESID 20 (Q): CB 30.891 30.891 29.963 0.928 RESID 20 (Q): H 8.103 8.103 7.961 0.142 RESID 21 (T): N 119.715 119.715 116.051 3.664 RESID 21 (T): HA 4.457 4.457 4.793 -0.336 RESID 21 (T): C 173.797 173.797 174.497 -0.700 RESID 21 (T): CA 63.067 63.067 62.247 0.820 RESID 21 (T): CB 68.825 68.825 69.376 -0.552 RESID 21 (T): H 8.729 8.729 8.427 0.302 RESID 22 (C): N 126.008 126.008 124.806 1.202 RESID 22 (C): HA 4.269 4.269 4.668 -0.399 RESID 22 (C): C 172.458 172.458 173.900 -1.442 RESID 22 (C): CA 58.011 58.011 58.051 -0.040 RESID 22 (C): CB 28.794 28.794 29.346 -0.552 RESID 22 (C): H 8.826 8.826 8.501 0.325 RESID 23 (V): N 123.456 123.456 127.937 -4.481 RESID 23 (V): HA 4.595 4.595 4.305 0.290 RESID 23 (V): C 175.899 175.899 174.961 0.938 RESID 23 (V): CA 61.411 61.411 62.480 -1.069 RESID 23 (V): CB 31.277 31.277 31.350 -0.073 RESID 23 (V): H 8.063 8.063 8.846 -0.783 RESID 24 (V): N 118.126 118.126 119.784 -1.658 RESID 24 (V): HA 5.852 5.852 5.066 0.786 RESID 24 (V): C 175.589 175.589 174.417 1.172 RESID 24 (V): CA 57.962 57.962 59.216 -1.254 RESID 24 (V): CB 35.885 35.885 36.087 -0.202 RESID 24 (V): H 9.620 9.620 8.769 0.851 RESID 25 (H): N 118.824 118.824 122.693 -3.869 RESID 25 (H): HA 5.865 5.865 5.290 0.575 RESID 25 (H): C 176.663 176.663 174.964 1.699 RESID 25 (H): CA 54.463 54.463 55.347 -0.884 RESID 25 (H): CB 35.454 35.454 31.993 3.461 RESID 25 (H): H 8.579 8.579 8.215 0.364 RESID 26 (Y): N 118.524 118.524 123.513 -4.989 RESID 26 (Y): HA 6.441 6.441 5.653 0.788 RESID 26 (Y): C 173.864 173.864 174.926 -1.062 RESID 26 (Y): CA 55.934 55.934 55.212 0.722 RESID 26 (Y): CB 44.380 44.380 41.005 3.375 RESID 26 (Y): H 9.937 9.937 9.112 0.825 RESID 27 (T): N 117.098 117.098 115.000 2.098 RESID 27 (T): HA 4.482 4.482 4.423 0.059 RESID 27 (T): C 172.648 172.648 173.404 -0.756 RESID 27 (T): CA 63.163 63.163 62.066 1.097 RESID 27 (T): CB 72.324 72.324 70.059 2.265 RESID 27 (T): H 8.716 8.716 8.748 -0.032 RESID 28 (G): N 115.590 115.590 114.072 1.518 RESID 28 (G): C 171.083 171.083 171.569 -0.486 RESID 28 (G): CA 45.419 45.419 43.453 1.966 RESID 28 (G): H 9.316 9.316 8.604 0.712 RESID 29 (M): N 125.723 125.723 124.305 1.418 RESID 29 (M): HA 5.251 5.251 4.548 0.703 RESID 29 (M): C 175.508 175.508 175.569 -0.061 RESID 29 (M): CA 54.221 54.221 54.200 0.021 RESID 29 (M): CB 37.913 37.913 36.790 1.123 RESID 29 (M): H 9.192 9.192 8.770 0.422 RESID 30 (L): N 119.150 119.150 123.594 -4.444 RESID 30 (L): HA 4.772 4.772 4.215 0.557 RESID 30 (L): C 179.278 179.278 178.725 0.553 RESID 30 (L): CA 54.169 54.169 56.047 -1.878 RESID 30 (L): CB 41.634 41.634 42.596 -0.962 RESID 30 (L): H 8.433 8.433 8.799 -0.366 RESID 31 (E): N 120.636 120.636 120.989 -0.353 RESID 31 (E): HA 3.816 3.816 4.001 -0.185 RESID 31 (E): C 176.568 176.568 177.422 -0.854 RESID 31 (E): CA 59.788 59.788 59.239 0.549 RESID 31 (E): CB 29.883 29.883 29.701 0.182 RESID 31 (E): H 9.110 9.110 9.003 0.107 RESID 32 (D): N 115.429 115.429 115.181 0.248 RESID 32 (D): HA 4.420 4.420 4.700 -0.280 RESID 32 (D): C 177.209 177.209 176.251 0.958 RESID 32 (D): CA 53.556 53.556 54.416 -0.860 RESID 32 (D): CB 40.030 40.030 41.549 -1.519 RESID 32 (D): H 7.826 7.826 8.301 -0.475 RESID 37 (D): N 118.871 118.871 121.936 -3.065 RESID 37 (D): HA 4.827 4.827 4.664 0.163 RESID 37 (D): C 174.807 174.807 173.940 0.867 RESID 37 (D): CA 54.739 54.739 55.289 -0.550 RESID 37 (D): CB 44.386 44.386 43.782 0.604 RESID 37 (D): H 6.765 6.765 7.716 -0.951 RESID 38 (S): N 118.532 118.532 118.316 0.216 RESID 38 (S): HA 4.581 4.581 4.614 -0.033 RESID 38 (S): C 174.967 174.967 175.201 -0.234 RESID 38 (S): CA 57.033 57.033 56.569 0.464 RESID 38 (S): CB 64.862 64.862 65.339 -0.477 RESID 38 (S): H 8.196 8.196 8.345 -0.149 RESID 39 (S): N 124.920 124.920 121.767 3.153 RESID 39 (S): HA 4.131 4.131 4.399 -0.268 RESID 39 (S): C 177.101 177.101 176.530 0.571 RESID 39 (S): CA 61.690 61.690 60.685 1.005 RESID 39 (S): CB 61.632 61.632 63.350 -1.718 RESID 39 (S): H 7.872 7.872 8.099 -0.227 RESID 40 (R): N 124.309 124.309 120.188 4.121 RESID 40 (R): HA 3.607 3.607 4.214 -0.607 RESID 40 (R): C 179.844 179.844 177.821 2.023 RESID 40 (R): CA 58.859 58.859 58.183 0.676 RESID 40 (R): CB 28.763 28.763 29.176 -0.413 RESID 40 (R): H 7.617 7.617 7.645 -0.028 RESID 41 (D): N 118.394 118.394 119.558 -1.164 RESID 41 (D): HA 4.314 4.314 4.419 -0.105 RESID 41 (D): C 176.750 176.750 177.173 -0.423 RESID 41 (D): CA 56.536 56.536 56.456 0.080 RESID 41 (D): CB 40.095 40.095 40.870 -0.775 RESID 41 (D): H 7.079 7.079 7.931 -0.852 RESID 42 (R): N 115.037 115.037 116.326 -1.289 RESID 42 (R): HA 4.431 4.431 4.439 -0.008 RESID 42 (R): C 175.430 175.430 175.607 -0.177 RESID 42 (R): CA 56.099 56.099 55.663 0.436 RESID 42 (R): CB 31.577 31.577 30.999 0.578 RESID 42 (R): H 6.859 6.859 7.718 -0.859 RESID 49 (M): N 123.105 123.105 120.114 2.991 RESID 49 (M): HA 4.681 4.681 5.031 -0.350 RESID 49 (M): C 176.492 176.492 175.175 1.317 RESID 49 (M): CA 54.487 54.487 54.409 0.078 RESID 49 (M): CB 33.755 33.755 34.216 -0.461 RESID 49 (M): H 9.261 9.261 8.446 0.815 RESID 50 (L): N 131.689 131.689 123.888 7.801 RESID 50 (L): HA 4.210 4.210 4.739 -0.529 RESID 50 (L): C 177.825 177.825 178.077 -0.252 RESID 50 (L): CA 57.249 57.249 54.174 3.075 RESID 50 (L): CB 41.752 41.752 41.848 -0.096 RESID 50 (L): H 8.633 8.633 7.936 0.698 RESID 54 (E): N 117.417 117.417 119.607 -2.190 RESID 54 (E): HA 4.220 4.220 4.291 -0.071 RESID 54 (E): C 176.221 176.221 176.091 0.130 RESID 54 (E): CA 57.447 57.447 58.099 -0.652 RESID 54 (E): CB 31.200 31.200 30.484 0.716 RESID 54 (E): H 9.389 9.389 8.932 0.457 RESID 55 (V): N 108.426 108.426 114.666 -6.240 RESID 55 (V): HA 4.314 4.314 4.174 0.140 RESID 55 (V): C 175.226 175.226 175.308 -0.082 RESID 55 (V): CA 57.461 57.461 59.621 -2.160 RESID 55 (V): CB 35.557 35.557 33.039 2.518 RESID 55 (V): H 6.820 6.820 7.341 -0.521 RESID 56 (I): N 111.618 111.618 113.324 -1.706 RESID 56 (I): HA 3.853 3.853 4.081 -0.228 RESID 56 (I): C 177.344 177.344 176.437 0.907 RESID 56 (I): CA 61.975 61.975 60.417 1.558 RESID 56 (I): CB 38.342 38.342 38.081 0.261 RESID 56 (I): H 7.404 7.404 7.302 0.102 RESID 57 (R): N 124.436 124.436 123.718 0.718 RESID 57 (R): HA 4.063 4.063 4.013 0.050 RESID 57 (R): C 179.428 179.428 178.552 0.876 RESID 57 (R): CA 59.838 59.838 59.726 0.112 RESID 57 (R): CB 30.630 30.630 30.175 0.455 RESID 57 (R): H 8.631 8.631 8.479 0.152 RESID 58 (G): N 107.151 107.151 105.049 2.102 RESID 58 (G): C 175.210 175.210 175.463 -0.253 RESID 58 (G): CA 47.621 47.621 46.654 0.967 RESID 58 (G): H 9.688 9.688 7.980 1.708 RESID 59 (W): N 119.956 119.956 121.450 -1.494 RESID 59 (W): HA 4.227 4.227 4.528 -0.301 RESID 59 (W): C 177.529 177.529 178.622 -1.093 RESID 59 (W): CA 59.681 59.681 58.609 1.072 RESID 59 (W): CB 29.092 29.092 29.381 -0.289 RESID 59 (W): H 7.534 7.534 7.523 0.011 RESID 60 (E): N 118.374 118.374 119.074 -0.700 RESID 60 (E): HA 3.890 3.890 4.215 -0.325 RESID 60 (E): C 178.377 178.377 179.317 -0.940 RESID 60 (E): CA 61.081 61.081 59.973 1.108 RESID 60 (E): CB 29.417 29.417 29.492 -0.075 RESID 60 (E): H 7.275 7.275 7.979 -0.704 RESID 61 (E): N 113.896 113.896 117.321 -3.425 RESID 61 (E): HA 4.149 4.149 4.370 -0.221 RESID 61 (E): C 179.320 179.320 178.250 1.070 RESID 61 (E): CA 58.633 58.633 58.160 0.473 RESID 61 (E): CB 29.872 29.872 29.733 0.140 RESID 61 (E): H 8.390 8.390 8.164 0.226 RESID 62 (G): N 106.899 106.899 107.944 -1.045 RESID 62 (G): C 174.585 174.585 176.192 -1.607 RESID 62 (G): CA 47.194 47.194 46.023 1.171 RESID 62 (G): H 7.932 7.932 7.701 0.231 RESID 63 (V): N 120.730 120.730 122.377 -1.647 RESID 63 (V): HA 3.927 3.927 3.814 0.113 RESID 63 (V): C 177.334 177.334 177.343 -0.009 RESID 63 (V): CA 65.419 65.419 65.255 0.164 RESID 63 (V): CB 31.126 31.126 31.935 -0.809 RESID 63 (V): H 8.688 8.688 8.577 0.111 RESID 64 (A): N 117.132 117.132 120.357 -3.225 RESID 64 (A): HA 4.014 4.014 4.307 -0.293 RESID 64 (A): C 177.759 177.759 178.118 -0.359 RESID 64 (A): CA 54.526 54.526 53.858 0.668 RESID 64 (A): CB 18.715 18.715 18.580 0.135 RESID 64 (A): H 7.160 7.160 8.137 -0.977 RESID 65 (Q): N 112.231 112.231 116.289 -4.058 RESID 65 (Q): HA 4.359 4.359 4.373 -0.014 RESID 65 (Q): C 175.568 175.568 175.827 -0.259 RESID 65 (Q): CA 55.459 55.459 56.015 -0.556 RESID 65 (Q): CB 30.028 30.028 29.501 0.527 RESID 65 (Q): H 7.143 7.143 7.850 -0.707 RESID 66 (M): N 122.412 122.412 117.917 4.495 RESID 66 (M): HA 4.788 4.788 4.834 -0.046 RESID 66 (M): C 172.467 172.467 175.101 -2.634 RESID 66 (M): CA 55.118 55.118 54.373 0.745 RESID 66 (M): CB 35.667 35.667 35.038 0.630 RESID 66 (M): H 7.965 7.965 7.486 0.479 RESID 67 (S): N 107.611 107.611 114.138 -6.527 RESID 67 (S): HA 4.833 4.833 4.479 0.354 RESID 67 (S): C 176.275 176.275 174.326 1.949 RESID 67 (S): CA 54.465 54.465 55.761 -1.296 RESID 67 (S): CB 65.982 65.982 65.042 0.940 RESID 67 (S): H 8.182 8.182 8.170 0.012 RESID 68 (V): N 119.266 119.266 120.961 -1.695 RESID 68 (V): HA 3.105 3.105 3.531 -0.426 RESID 68 (V): C 176.390 176.390 176.439 -0.049 RESID 68 (V): CA 67.074 67.074 65.224 1.850 RESID 68 (V): CB 31.503 31.503 31.174 0.329 RESID 68 (V): H 7.650 7.650 8.256 -0.606 RESID 69 (G): N 116.900 116.900 113.825 3.075 RESID 69 (G): C 173.934 173.934 173.747 0.187 RESID 69 (G): CA 44.407 44.407 44.880 -0.473 RESID 69 (G): H 8.855 8.855 8.725 0.130 RESID 70 (Q): N 123.210 123.210 120.645 2.565 RESID 70 (Q): HA 4.035 4.035 4.755 -0.720 RESID 70 (Q): C 173.663 173.663 174.448 -0.785 RESID 70 (Q): CA 55.788 55.788 54.790 0.998 RESID 70 (Q): CB 30.551 30.551 31.387 -0.837 RESID 70 (Q): H 8.607 8.607 7.917 0.690 RESID 71 (R): N 124.586 124.586 126.230 -1.644 RESID 71 (R): HA 5.660 5.660 4.849 0.811 RESID 71 (R): C 175.582 175.582 173.994 1.588 RESID 71 (R): CA 53.936 53.936 54.690 -0.754 RESID 71 (R): CB 33.739 33.739 32.555 1.184 RESID 71 (R): H 8.802 8.802 8.647 0.155 RESID 75 (T): N 121.856 121.856 121.362 0.494 RESID 75 (T): HA 5.052 5.052 4.729 0.323 RESID 75 (T): C 175.079 175.079 173.761 1.318 RESID 75 (T): CA 63.355 63.355 62.919 0.436 RESID 75 (T): CB 68.790 68.790 69.249 -0.459 RESID 75 (T): H 8.884 8.884 8.881 0.003 RESID 76 (I): N 129.859 129.859 127.676 2.183 RESID 76 (I): HA 4.680 4.680 4.578 0.102 RESID 76 (I): C 173.943 173.943 175.267 -1.324 RESID 76 (I): CA 60.898 60.898 58.455 2.443 RESID 76 (I): CB 41.236 41.236 39.849 1.387 RESID 76 (I): H 9.864 9.864 8.700 1.164 RESID 77 (S): N 123.243 123.243 120.279 2.964 RESID 77 (S): HA 4.732 4.732 5.070 -0.338 RESID 77 (S): C 173.647 173.647 174.161 -0.514 RESID 77 (S): CA 57.726 57.726 55.359 2.367 RESID 77 (S): CB 62.763 62.763 63.846 -1.083 RESID 77 (S): H 8.612 8.612 8.704 -0.092 RESID 78 (P): HA 4.488 4.488 4.409 0.079 RESID 78 (P): C 180.133 180.133 177.167 2.966 RESID 78 (P): CA 65.828 65.828 65.094 0.734 RESID 78 (P): CB 30.995 30.995 32.134 -1.139 RESID 79 (D): N 115.934 115.934 115.719 0.215 RESID 79 (D): HA 4.390 4.390 4.552 -0.162 RESID 79 (D): C 176.810 176.810 177.299 -0.489 RESID 79 (D): CA 56.159 56.159 56.160 -0.001 RESID 79 (D): CB 39.361 39.361 41.168 -1.807 RESID 79 (D): H 8.799 8.799 8.667 0.132 RESID 80 (Y): N 120.969 120.969 118.744 2.225 RESID 80 (Y): HA 4.377 4.377 4.491 -0.114 RESID 80 (Y): C 173.332 173.332 176.020 -2.688 RESID 80 (Y): CA 57.597 57.597 59.437 -1.840 RESID 80 (Y): CB 38.903 38.903 40.039 -1.137 RESID 80 (Y): H 8.116 8.116 7.710 0.406 RESID 81 (A): N 125.669 125.669 122.704 2.965 RESID 81 (A): HA 4.421 4.421 3.981 0.440 RESID 81 (A): C 175.888 175.888 177.210 -1.322 RESID 81 (A): CA 51.701 51.701 54.533 -2.832 RESID 81 (A): CB 19.334 19.334 19.085 0.249 RESID 81 (A): H 7.801 7.801 8.374 -0.573 RESID 82 (Y): N 122.080 122.080 114.750 7.330 RESID 82 (Y): HA 4.566 4.566 4.578 -0.012 RESID 82 (Y): C 176.653 176.653 176.486 0.167 RESID 82 (Y): CA 58.865 58.865 58.300 0.566 RESID 82 (Y): CB 37.995 37.995 41.813 -3.818 RESID 82 (Y): H 9.321 9.321 7.602 1.719 RESID 83 (G): N 108.394 108.394 106.609 1.785 RESID 83 (G): C 175.214 175.214 172.793 2.421 RESID 83 (G): CA 46.827 46.827 45.254 1.573 RESID 83 (G): H 8.535 8.535 7.895 0.640 RESID 84 (A): HA 3.273 3.273 4.385 -1.112 RESID 84 (A): C 177.536 177.536 177.851 -0.315 RESID 84 (A): CA 53.514 53.514 53.646 -0.132 RESID 84 (A): CB 19.318 19.318 18.839 0.479 RESID 85 (T): N 109.341 109.341 113.372 -4.031 RESID 85 (T): HA 4.038 4.038 4.237 -0.199 RESID 85 (T): C 177.149 177.149 175.470 1.679 RESID 85 (T): CA 64.040 64.040 62.524 1.516 RESID 85 (T): CB 69.466 69.466 69.566 -0.100 RESID 85 (T): H 7.927 7.927 7.990 -0.063 RESID 86 (G): N 106.961 106.961 109.214 -2.253 RESID 86 (G): C 171.567 171.567 173.032 -1.465 RESID 86 (G): CA 45.151 45.151 44.609 0.542 RESID 86 (G): H 7.341 7.341 7.717 -0.376 RESID 87 (H): N 121.870 121.870 120.400 1.470 RESID 87 (H): HA 4.967 4.967 4.665 0.302 RESID 87 (H): C 172.750 172.750 173.675 -0.925 RESID 87 (H): CA 53.029 53.029 52.665 0.364 RESID 87 (H): CB 32.349 32.349 30.662 1.687 RESID 87 (H): H 8.799 8.799 8.071 0.728 RESID 88 (P): HA 4.132 4.132 4.303 -0.171 RESID 88 (P): C 176.585 176.585 177.421 -0.836 RESID 88 (P): CA 65.123 65.123 63.664 1.458 RESID 88 (P): CB 31.851 31.851 31.702 0.149 RESID 89 (G): N 113.445 113.445 113.337 0.108 RESID 89 (G): C 174.030 174.030 174.743 -0.713 RESID 89 (G): CA 45.251 45.251 45.149 0.102 RESID 89 (G): H 8.571 8.571 8.712 -0.141 RESID 90 (I): N 118.128 118.128 121.100 -2.972 RESID 90 (I): HA 4.252 4.252 4.215 0.037 RESID 90 (I): C 174.403 174.403 175.915 -1.512 RESID 90 (I): CA 62.855 62.855 62.578 0.277 RESID 90 (I): CB 41.565 41.565 38.983 2.583 RESID 90 (I): H 8.103 8.103 7.618 0.485 RESID 91 (I): N 119.444 119.444 120.157 -0.713 RESID 91 (I): HA 4.506 4.506 4.324 0.182 RESID 91 (I): C 174.345 174.345 173.975 0.370 RESID 91 (I): CA 56.335 56.335 57.024 -0.689 RESID 91 (I): CB 40.719 40.719 36.438 4.281 RESID 91 (I): H 8.241 8.241 7.550 0.691 RESID 92 (P): HA 4.717 4.717 4.662 0.055 RESID 92 (P): CB 31.011 31.011 31.312 -0.301 RESID 93 (P): HA 3.617 3.617 4.335 -0.718 RESID 93 (P): C 175.714 175.714 176.661 -0.947 RESID 93 (P): CA 63.618 63.618 63.232 0.386 RESID 93 (P): CB 33.171 33.171 32.438 0.733 RESID 94 (H): N 115.851 115.851 115.500 0.351 RESID 94 (H): HA 3.804 3.804 4.234 -0.430 RESID 94 (H): C 173.821 173.821 173.832 -0.011 RESID 94 (H): CA 57.145 57.145 57.117 0.028 RESID 94 (H): CB 27.977 27.977 28.065 -0.088 RESID 94 (H): H 7.934 7.934 8.282 -0.348 RESID 95 (A): N 122.072 122.072 120.949 1.123 RESID 95 (A): HA 4.459 4.459 4.641 -0.182 RESID 95 (A): C 177.246 177.246 175.477 1.769 RESID 95 (A): CA 52.728 52.728 50.863 1.865 RESID 95 (A): CB 20.567 20.567 21.893 -1.327 RESID 95 (A): H 7.706 7.706 7.776 -0.070 RESID 96 (T): N 122.875 122.875 118.826 4.049 RESID 96 (T): HA 4.650 4.650 4.518 0.132 RESID 96 (T): C 173.818 173.818 173.950 -0.132 RESID 96 (T): CA 63.778 63.778 63.466 0.312 RESID 96 (T): CB 69.588 69.588 69.678 -0.090 RESID 96 (T): H 8.448 8.448 8.275 0.173 RESID 97 (L): N 124.809 124.809 124.501 0.308 RESID 97 (L): HA 5.110 5.110 4.730 0.380 RESID 97 (L): C 175.041 175.041 175.426 -0.385 RESID 97 (L): CA 52.832 52.832 53.992 -1.160 RESID 97 (L): CB 46.391 46.391 45.464 0.927 RESID 97 (L): H 8.725 8.725 9.041 -0.316 RESID 98 (V): N 121.081 121.081 118.733 2.348 RESID 98 (V): HA 5.215 5.215 4.485 0.730 RESID 98 (V): C 175.150 175.150 174.459 0.691 RESID 98 (V): CA 60.662 60.662 61.562 -0.901 RESID 98 (V): CB 34.355 34.355 33.944 0.411 RESID 98 (V): H 8.692 8.692 8.545 0.147 RESID 99 (F): N 123.638 123.638 125.725 -2.087 RESID 99 (F): HA 5.754 5.754 5.580 0.174 RESID 99 (F): C 174.328 174.328 173.993 0.335 RESID 99 (F): CA 55.196 55.196 56.461 -1.265 RESID 99 (F): CB 43.396 43.396 43.562 -0.166 RESID 99 (F): H 9.724 9.724 9.212 0.512 RESID 100 (D): N 124.358 124.358 124.846 -0.488 RESID 100 (D): HA 5.164 5.164 5.040 0.124 RESID 100 (D): C 176.946 176.946 175.283 1.663 RESID 100 (D): CA 52.778 52.778 53.127 -0.349 RESID 100 (D): CB 42.320 42.320 43.437 -1.117 RESID 100 (D): H 8.775 8.775 8.527 0.248 RESID 101 (V): N 126.428 126.428 121.508 4.920 RESID 101 (V): HA 5.057 5.057 5.491 -0.434 RESID 101 (V): C 172.620 172.620 174.158 -1.538 RESID 101 (V): CA 61.041 61.041 58.538 2.503 RESID 101 (V): CB 35.481 35.481 34.309 1.172 RESID 101 (V): H 9.513 9.513 7.745 1.768 RESID 102 (E): N 128.393 128.393 120.496 7.897 RESID 102 (E): HA 5.392 5.392 4.882 0.510 RESID 102 (E): C 175.174 175.174 175.013 0.161 RESID 102 (E): CA 53.979 53.979 53.916 0.063 RESID 102 (E): CB 33.852 33.852 32.696 1.156 RESID 102 (E): H 9.285 9.285 8.132 1.153 RESID 103 (L): N 128.290 128.290 125.695 2.595 RESID 103 (L): HA 4.671 4.671 4.322 0.349 RESID 103 (L): C 174.266 174.266 175.838 -1.572 RESID 103 (L): CA 54.356 54.356 54.701 -0.345 RESID 103 (L): CB 41.465 41.465 40.545 0.919 RESID 103 (L): H 8.613 8.613 8.753 -0.140 N HA C CA CB H RESID -1 (S): 0.188 -0.104 -0.477 -1.090 0.239 0.135 RESID 0 (M): 2.679 -0.134 -0.912 0.671 -0.430 0.722 RESID 1 (G): 1.551 ----- -0.855 0.635 ----- -0.375 RESID 2 (V): -2.040 -0.236 -0.956 0.009 1.413 0.363 RESID 3 (Q): -1.511 0.046 0.119 -0.522 0.330 0.391 RESID 4 (V): 0.300 0.166 0.057 0.338 0.528 0.135 RESID 5 (E): 0.886 0.164 0.073 -0.054 1.662 0.363 RESID 6 (T): 4.059 -0.377 -0.348 3.075 -0.271 0.486 RESID 7 (I): 2.250 -0.187 -0.599 1.328 0.344 0.352 RESID 8 (S): -0.598 0.036 -0.312 0.704 -0.428 0.312 RESID 9 (P): ----- -0.271 0.920 1.187 0.091 ----- RESID 10 (G): -4.543 ----- 0.079 -0.885 ----- 0.345 RESID 11 (D): -1.986 -0.341 0.955 -1.223 -2.804 -0.054 RESID 12 (G): 1.515 ----- -0.934 -0.355 ----- 0.562 RESID 13 (R): 0.753 0.047 0.210 1.071 2.836 0.517 RESID 14 (T): 7.158 -0.416 -0.492 0.246 -2.597 2.603 RESID 15 (F): -1.513 0.159 -0.363 -0.561 0.457 -0.555 RESID 19 (G): -0.107 ----- 0.711 -0.418 ----- 0.161 RESID 20 (Q): -1.098 -0.237 0.286 3.117 0.928 0.142 RESID 21 (T): 3.664 -0.336 -0.700 0.820 -0.552 0.302 RESID 22 (C): 1.202 -0.399 -1.442 -0.040 -0.552 0.325 RESID 23 (V): -4.481 0.290 0.938 -1.069 -0.073 -0.783 RESID 24 (V): -1.658 0.786 1.172 -1.254 -0.202 0.851 RESID 25 (H): -3.869 0.575 1.699 -0.884 3.461 0.364 RESID 26 (Y): -4.989 0.788 -1.062 0.722 3.375 0.825 RESID 27 (T): 2.098 0.059 -0.756 1.097 2.265 -0.032 RESID 28 (G): 1.518 ----- -0.486 1.966 ----- 0.712 RESID 29 (M): 1.418 0.703 -0.061 0.021 1.123 0.422 RESID 30 (L): -4.444 0.557 0.553 -1.878 -0.962 -0.366 RESID 31 (E): -0.353 -0.185 -0.854 0.549 0.182 0.107 RESID 32 (D): 0.248 -0.280 0.958 -0.860 -1.519 -0.475 RESID 37 (D): -3.065 0.163 0.867 -0.550 0.604 -0.951 RESID 38 (S): 0.216 -0.033 -0.234 0.464 -0.477 -0.149 RESID 39 (S): 3.153 -0.268 0.571 1.005 -1.718 -0.227 RESID 40 (R): 4.121 -0.607 2.023 0.676 -0.413 -0.028 RESID 41 (D): -1.164 -0.105 -0.423 0.080 -0.775 -0.852 RESID 42 (R): -1.289 -0.008 -0.177 0.436 0.578 -0.859 RESID 49 (M): 2.991 -0.350 1.317 0.078 -0.461 0.815 RESID 50 (L): 7.801 -0.529 -0.252 3.075 -0.096 0.698 RESID 54 (E): -2.190 -0.071 0.130 -0.652 0.716 0.457 RESID 55 (V): -6.240 0.140 -0.082 -2.160 2.518 -0.521 RESID 56 (I): -1.706 -0.228 0.907 1.558 0.261 0.102 RESID 57 (R): 0.718 0.050 0.876 0.112 0.455 0.152 RESID 58 (G): 2.102 ----- -0.253 0.967 ----- 1.708 RESID 59 (W): -1.494 -0.301 -1.093 1.072 -0.289 0.011 RESID 60 (E): -0.700 -0.325 -0.940 1.108 -0.075 -0.704 RESID 61 (E): -3.425 -0.221 1.070 0.473 0.140 0.226 RESID 62 (G): -1.045 ----- -1.607 1.171 ----- 0.231 RESID 63 (V): -1.647 0.113 -0.009 0.164 -0.809 0.111 RESID 64 (A): -3.225 -0.293 -0.359 0.668 0.135 -0.977 RESID 65 (Q): -4.058 -0.014 -0.259 -0.556 0.527 -0.707 RESID 66 (M): 4.495 -0.046 -2.634 0.745 0.630 0.479 RESID 67 (S): -6.527 0.354 1.949 -1.296 0.940 0.012 RESID 68 (V): -1.695 -0.426 -0.049 1.850 0.329 -0.606 RESID 69 (G): 3.075 ----- 0.187 -0.473 ----- 0.130 RESID 70 (Q): 2.565 -0.720 -0.785 0.998 -0.837 0.690 RESID 71 (R): -1.644 0.811 1.588 -0.754 1.184 0.155 RESID 75 (T): 0.494 0.323 1.318 0.436 -0.459 0.003 RESID 76 (I): 2.183 0.102 -1.324 2.443 1.387 1.164 RESID 77 (S): 2.964 -0.338 -0.514 2.367 -1.083 -0.092 RESID 78 (P): ----- 0.079 2.966 0.734 -1.139 ----- RESID 79 (D): 0.215 -0.162 -0.489 -0.001 -1.807 0.132 RESID 80 (Y): 2.225 -0.114 -2.688 -1.840 -1.137 0.406 RESID 81 (A): 2.965 0.440 -1.322 -2.832 0.249 -0.573 RESID 82 (Y): 7.330 -0.012 0.167 0.566 -3.818 1.719 RESID 83 (G): 1.785 ----- 2.421 1.573 ----- 0.640 RESID 84 (A): ----- -1.112 -0.315 -0.132 0.479 ----- RESID 85 (T): -4.031 -0.199 1.679 1.516 -0.100 -0.063 RESID 86 (G): -2.253 ----- -1.465 0.542 ----- -0.376 RESID 87 (H): 1.470 0.302 -0.925 0.364 1.687 0.728 RESID 88 (P): ----- -0.171 -0.836 1.458 0.149 ----- RESID 89 (G): 0.108 ----- -0.713 0.102 ----- -0.141 RESID 90 (I): -2.972 0.037 -1.512 0.277 2.583 0.485 RESID 91 (I): -0.713 0.182 0.370 -0.689 4.281 0.691 RESID 92 (P): ----- 0.055 ----- ----- -0.301 ----- RESID 93 (P): ----- -0.718 -0.947 0.386 0.733 ----- RESID 94 (H): 0.351 -0.430 -0.011 0.028 -0.088 -0.348 RESID 95 (A): 1.123 -0.182 1.769 1.865 -1.327 -0.070 RESID 96 (T): 4.049 0.132 -0.132 0.312 -0.090 0.173 RESID 97 (L): 0.308 0.380 -0.385 -1.160 0.927 -0.316 RESID 98 (V): 2.348 0.730 0.691 -0.901 0.411 0.147 RESID 99 (F): -2.087 0.174 0.335 -1.265 -0.166 0.512 RESID 100 (D): -0.488 0.124 1.663 -0.349 -1.117 0.248 RESID 101 (V): 4.920 -0.434 -1.538 2.503 1.172 1.768 RESID 102 (E): 7.897 0.510 0.161 0.063 1.156 1.153 RESID 103 (L): 2.595 0.349 -1.572 -0.345 0.919 -0.140 DATA CS_STAT_INFO N RMS: 3.074 ppm Count: 80 Average Difference: -0.265 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 98 Average Difference: 0.044 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 86 Average Difference: 0.047 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 86 Average Difference: -0.294 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 76 Average Difference: -0.198 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 80 Average Difference: -0.201 +/- 0.631 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.544 -0.059 RESID -2 (P): C 176.570 176.570 176.594 -0.024 RESID -2 (P): CA 63.243 63.243 62.855 0.388 RESID -2 (P): CB 32.290 32.290 32.150 0.140 RESID -1 (S): N 116.659 116.659 116.495 0.164 RESID -1 (S): HA 4.422 4.422 4.265 0.157 RESID -1 (S): C 174.384 174.384 173.851 0.533 RESID -1 (S): CA 58.230 58.230 58.331 -0.101 RESID -1 (S): CB 63.838 63.838 63.570 0.268 RESID -1 (S): H 8.542 8.542 8.328 0.214 RESID 0 (M): N 122.115 122.115 122.924 -0.809 RESID 0 (M): HA 4.441 4.441 4.714 -0.273 RESID 0 (M): C 176.182 176.182 175.958 0.224 RESID 0 (M): CA 55.346 55.346 55.506 -0.160 RESID 0 (M): CB 33.248 33.248 35.362 -2.114 RESID 0 (M): H 8.356 8.356 8.417 -0.061 RESID 1 (G): N 110.724 110.724 110.360 0.364 RESID 1 (G): C 172.468 172.468 172.049 0.419 RESID 1 (G): CA 45.585 45.585 44.950 0.635 RESID 1 (G): H 8.157 8.157 8.022 0.135 RESID 2 (V): N 117.765 117.765 119.227 -1.462 RESID 2 (V): HA 4.889 4.889 5.261 -0.372 RESID 2 (V): C 173.396 173.396 174.061 -0.665 RESID 2 (V): CA 59.731 59.731 60.086 -0.355 RESID 2 (V): CB 34.600 34.600 34.634 -0.034 RESID 2 (V): H 7.471 7.471 7.279 0.192 RESID 3 (Q): N 126.962 126.962 128.686 -1.724 RESID 3 (Q): HA 4.686 4.686 4.706 -0.020 RESID 3 (Q): C 174.658 174.658 174.801 -0.143 RESID 3 (Q): CA 54.379 54.379 54.762 -0.383 RESID 3 (Q): CB 31.669 31.669 31.336 0.333 RESID 3 (Q): H 8.514 8.514 8.166 0.348 RESID 4 (V): N 125.396 125.396 125.349 0.047 RESID 4 (V): HA 4.520 4.520 4.296 0.224 RESID 4 (V): C 175.411 175.411 175.305 0.106 RESID 4 (V): CA 61.993 61.993 61.859 0.134 RESID 4 (V): CB 33.355 33.355 33.024 0.331 RESID 4 (V): H 8.823 8.823 8.628 0.195 RESID 5 (E): N 128.706 128.706 128.031 0.675 RESID 5 (E): HA 4.782 4.782 4.660 0.122 RESID 5 (E): C 175.830 175.830 175.636 0.194 RESID 5 (E): CA 54.451 54.451 54.525 -0.074 RESID 5 (E): CB 32.818 32.818 31.363 1.455 RESID 5 (E): H 9.024 9.024 8.725 0.299 RESID 6 (T): N 124.408 124.408 120.423 3.985 RESID 6 (T): HA 3.898 3.898 4.206 -0.308 RESID 6 (T): C 173.675 173.675 174.170 -0.495 RESID 6 (T): CA 66.715 66.715 63.456 3.259 RESID 6 (T): CB 68.934 68.934 69.303 -0.369 RESID 6 (T): H 9.173 9.173 8.668 0.505 RESID 7 (I): N 129.476 129.476 127.565 1.911 RESID 7 (I): HA 4.071 4.071 4.281 -0.210 RESID 7 (I): C 175.768 175.768 176.252 -0.484 RESID 7 (I): CA 63.285 63.285 61.880 1.405 RESID 7 (I): CB 39.659 39.659 39.357 0.302 RESID 7 (I): H 9.329 9.329 9.053 0.276 RESID 8 (S): N 114.774 114.774 115.386 -0.612 RESID 8 (S): HA 4.987 4.987 4.955 0.032 RESID 8 (S): C 171.895 171.895 172.173 -0.278 RESID 8 (S): CA 55.577 55.577 54.828 0.749 RESID 8 (S): CB 64.384 64.384 64.799 -0.415 RESID 8 (S): H 8.300 8.300 7.988 0.312 RESID 9 (P): HA 4.331 4.331 4.601 -0.270 RESID 9 (P): C 177.628 177.628 176.704 0.924 RESID 9 (P): CA 63.646 63.646 62.439 1.207 RESID 9 (P): CB 32.910 32.910 32.838 0.072 RESID 10 (G): N 107.910 107.910 112.409 -4.499 RESID 10 (G): C 174.203 174.203 174.116 0.087 RESID 10 (G): CA 44.176 44.176 45.057 -0.881 RESID 10 (G): H 8.464 8.464 8.121 0.343 RESID 11 (D): N 118.911 118.911 121.396 -2.485 RESID 11 (D): HA 4.289 4.289 4.550 -0.261 RESID 11 (D): C 178.317 178.317 177.349 0.968 RESID 11 (D): CA 54.629 54.629 55.276 -0.646 RESID 11 (D): CB 39.382 39.382 42.105 -2.723 RESID 11 (D): H 8.049 8.049 8.060 -0.011 RESID 12 (G): N 108.262 108.262 107.414 0.848 RESID 12 (G): C 173.279 173.279 174.399 -1.120 RESID 12 (G): CA 46.049 46.049 45.891 0.158 RESID 12 (G): H 8.719 8.719 8.113 0.606 RESID 13 (R): N 117.671 117.671 116.930 0.741 RESID 13 (R): HA 4.709 4.709 4.661 0.048 RESID 13 (R): C 175.038 175.038 174.840 0.198 RESID 13 (R): CA 56.794 56.794 55.725 1.069 RESID 13 (R): CB 34.416 34.416 31.574 2.842 RESID 13 (R): H 8.539 8.539 8.025 0.514 RESID 14 (T): N 125.323 125.323 118.169 7.154 RESID 14 (T): HA 4.205 4.205 4.618 -0.413 RESID 14 (T): C 172.353 172.353 172.843 -0.490 RESID 14 (T): CA 62.060 62.060 61.814 0.246 RESID 14 (T): CB 66.395 66.395 68.975 -2.580 RESID 14 (T): H 10.197 10.197 7.597 2.600 RESID 15 (F): N 124.865 124.865 126.323 -1.458 RESID 15 (F): HA 5.232 5.232 5.205 0.027 RESID 15 (F): C 174.388 174.388 174.740 -0.352 RESID 15 (F): CA 54.495 54.495 55.049 -0.554 RESID 15 (F): CB 39.883 39.883 39.455 0.428 RESID 15 (F): H 8.086 8.086 8.627 -0.541 RESID 19 (G): N 112.901 112.901 112.456 0.445 RESID 19 (G): C 174.204 174.204 173.245 0.959 RESID 19 (G): CA 44.943 44.943 44.886 0.057 RESID 19 (G): H 8.682 8.682 8.365 0.317 RESID 20 (Q): N 118.698 118.698 119.865 -1.167 RESID 20 (Q): HA 4.497 4.497 4.583 -0.086 RESID 20 (Q): C 174.974 174.974 174.909 0.065 RESID 20 (Q): CA 56.335 56.335 54.155 2.180 RESID 20 (Q): CB 30.891 30.891 29.804 1.087 RESID 20 (Q): H 8.103 8.103 7.690 0.413 RESID 21 (T): N 119.715 119.715 116.032 3.683 RESID 21 (T): HA 4.457 4.457 4.721 -0.264 RESID 21 (T): C 173.797 173.797 174.158 -0.361 RESID 21 (T): CA 63.067 63.067 62.058 1.009 RESID 21 (T): CB 68.825 68.825 69.437 -0.612 RESID 21 (T): H 8.729 8.729 8.457 0.272 RESID 22 (C): N 126.008 126.008 124.785 1.223 RESID 22 (C): HA 4.269 4.269 4.644 -0.375 RESID 22 (C): C 172.458 172.458 173.242 -0.784 RESID 22 (C): CA 58.011 58.011 56.578 1.433 RESID 22 (C): CB 28.794 28.794 28.645 0.149 RESID 22 (C): H 8.826 8.826 8.413 0.413 RESID 23 (V): N 123.456 123.456 130.020 -6.564 RESID 23 (V): HA 4.595 4.595 4.365 0.230 RESID 23 (V): C 175.899 175.899 174.894 1.005 RESID 23 (V): CA 61.411 61.411 62.381 -0.970 RESID 23 (V): CB 31.277 31.277 30.801 0.476 RESID 23 (V): H 8.063 8.063 8.794 -0.731 RESID 24 (V): N 118.126 118.126 119.792 -1.666 RESID 24 (V): HA 5.852 5.852 5.013 0.839 RESID 24 (V): C 175.589 175.589 174.469 1.120 RESID 24 (V): CA 57.962 57.962 59.405 -1.443 RESID 24 (V): CB 35.885 35.885 36.134 -0.249 RESID 24 (V): H 9.620 9.620 8.804 0.816 RESID 25 (H): N 118.824 118.824 122.622 -3.798 RESID 25 (H): HA 5.865 5.865 5.058 0.807 RESID 25 (H): C 176.663 176.663 174.419 2.244 RESID 25 (H): CA 54.463 54.463 55.516 -1.053 RESID 25 (H): CB 35.454 35.454 32.131 3.323 RESID 25 (H): H 8.579 8.579 8.341 0.238 RESID 26 (Y): N 118.524 118.524 122.992 -4.468 RESID 26 (Y): HA 6.441 6.441 5.587 0.854 RESID 26 (Y): C 173.864 173.864 174.861 -0.997 RESID 26 (Y): CA 55.934 55.934 55.042 0.892 RESID 26 (Y): CB 44.380 44.380 40.906 3.474 RESID 26 (Y): H 9.937 9.937 8.547 1.390 RESID 27 (T): N 117.098 117.098 115.822 1.276 RESID 27 (T): HA 4.482 4.482 4.670 -0.188 RESID 27 (T): C 172.648 172.648 173.511 -0.863 RESID 27 (T): CA 63.163 63.163 61.923 1.240 RESID 27 (T): CB 72.324 72.324 70.790 1.534 RESID 27 (T): H 8.716 8.716 8.652 0.064 RESID 28 (G): N 115.590 115.590 113.471 2.119 RESID 28 (G): C 171.083 171.083 171.299 -0.216 RESID 28 (G): CA 45.419 45.419 43.309 2.110 RESID 28 (G): H 9.316 9.316 9.268 0.048 RESID 29 (M): N 125.723 125.723 124.467 1.256 RESID 29 (M): HA 5.251 5.251 4.609 0.642 RESID 29 (M): C 175.508 175.508 175.594 -0.086 RESID 29 (M): CA 54.221 54.221 54.151 0.070 RESID 29 (M): CB 37.913 37.913 36.621 1.292 RESID 29 (M): H 9.192 9.192 8.812 0.380 RESID 30 (L): N 119.150 119.150 123.740 -4.590 RESID 30 (L): HA 4.772 4.772 4.237 0.535 RESID 30 (L): C 179.278 179.278 178.721 0.557 RESID 30 (L): CA 54.169 54.169 55.960 -1.791 RESID 30 (L): CB 41.634 41.634 42.618 -0.984 RESID 30 (L): H 8.433 8.433 8.831 -0.398 RESID 31 (E): N 120.636 120.636 121.091 -0.455 RESID 31 (E): HA 3.816 3.816 4.006 -0.190 RESID 31 (E): C 176.568 176.568 177.391 -0.823 RESID 31 (E): CA 59.788 59.788 59.215 0.573 RESID 31 (E): CB 29.883 29.883 29.697 0.186 RESID 31 (E): H 9.110 9.110 9.021 0.089 RESID 32 (D): N 115.429 115.429 115.254 0.175 RESID 32 (D): HA 4.420 4.420 4.700 -0.280 RESID 32 (D): C 177.209 177.209 176.271 0.938 RESID 32 (D): CA 53.556 53.556 54.425 -0.869 RESID 32 (D): CB 40.030 40.030 41.539 -1.509 RESID 32 (D): H 7.826 7.826 8.293 -0.467 RESID 37 (D): N 118.871 118.871 122.066 -3.195 RESID 37 (D): HA 4.827 4.827 5.003 -0.176 RESID 37 (D): C 174.807 174.807 173.965 0.842 RESID 37 (D): CA 54.739 54.739 54.833 -0.094 RESID 37 (D): CB 44.386 44.386 45.675 -1.289 RESID 37 (D): H 6.765 6.765 7.727 -0.962 RESID 38 (S): N 118.532 118.532 119.528 -0.996 RESID 38 (S): HA 4.581 4.581 4.790 -0.208 RESID 38 (S): C 174.967 174.967 174.290 0.677 RESID 38 (S): CA 57.033 57.033 57.165 -0.132 RESID 38 (S): CB 64.862 64.862 65.204 -0.342 RESID 38 (S): H 8.196 8.196 8.535 -0.339 RESID 39 (S): N 124.920 124.920 121.100 3.820 RESID 39 (S): HA 4.131 4.131 4.295 -0.164 RESID 39 (S): C 177.101 177.101 176.150 0.951 RESID 39 (S): CA 61.690 61.690 60.461 1.229 RESID 39 (S): CB 61.632 61.632 62.648 -1.016 RESID 39 (S): H 7.872 7.872 7.879 -0.007 RESID 40 (R): N 124.309 124.309 120.404 3.905 RESID 40 (R): HA 3.607 3.607 4.339 -0.732 RESID 40 (R): C 179.844 179.844 178.464 1.380 RESID 40 (R): CA 58.859 58.859 58.197 0.662 RESID 40 (R): CB 28.763 28.763 29.548 -0.785 RESID 40 (R): H 7.617 7.617 7.878 -0.261 RESID 41 (D): N 118.394 118.394 120.688 -2.294 RESID 41 (D): HA 4.314 4.314 4.455 -0.141 RESID 41 (D): C 176.750 176.750 177.228 -0.478 RESID 41 (D): CA 56.536 56.536 56.923 -0.387 RESID 41 (D): CB 40.095 40.095 40.296 -0.201 RESID 41 (D): H 7.079 7.079 8.582 -1.503 RESID 42 (R): N 115.037 115.037 116.974 -1.937 RESID 42 (R): HA 4.431 4.431 4.397 0.034 RESID 42 (R): C 175.430 175.430 175.656 -0.226 RESID 42 (R): CA 56.099 56.099 55.858 0.241 RESID 42 (R): CB 31.577 31.577 30.407 1.170 RESID 42 (R): H 6.859 6.859 7.894 -1.035 RESID 49 (M): N 123.105 123.105 121.167 1.938 RESID 49 (M): HA 4.681 4.681 4.989 -0.308 RESID 49 (M): C 176.492 176.492 174.784 1.708 RESID 49 (M): CA 54.487 54.487 54.486 0.001 RESID 49 (M): CB 33.755 33.755 35.225 -1.470 RESID 49 (M): H 9.261 9.261 8.653 0.608 RESID 50 (L): N 131.689 131.689 125.434 6.255 RESID 50 (L): HA 4.210 4.210 4.761 -0.551 RESID 50 (L): C 177.825 177.825 177.988 -0.163 RESID 50 (L): CA 57.249 57.249 54.316 2.933 RESID 50 (L): CB 41.752 41.752 41.328 0.424 RESID 50 (L): H 8.633 8.633 7.815 0.818 RESID 54 (E): N 117.417 117.417 119.197 -1.780 RESID 54 (E): HA 4.220 4.220 4.246 -0.026 RESID 54 (E): C 176.221 176.221 176.209 0.012 RESID 54 (E): CA 57.447 57.447 57.915 -0.468 RESID 54 (E): CB 31.200 31.200 30.521 0.679 RESID 54 (E): H 9.389 9.389 8.824 0.565 RESID 55 (V): N 108.426 108.426 113.330 -4.904 RESID 55 (V): HA 4.314 4.314 4.254 0.060 RESID 55 (V): C 175.226 175.226 174.883 0.343 RESID 55 (V): CA 57.461 57.461 59.626 -2.165 RESID 55 (V): CB 35.557 35.557 33.743 1.813 RESID 55 (V): H 6.820 6.820 7.311 -0.491 RESID 56 (I): N 111.618 111.618 113.740 -2.122 RESID 56 (I): HA 3.853 3.853 4.111 -0.258 RESID 56 (I): C 177.344 177.344 176.153 1.191 RESID 56 (I): CA 61.975 61.975 60.298 1.677 RESID 56 (I): CB 38.342 38.342 38.324 0.018 RESID 56 (I): H 7.404 7.404 7.446 -0.042 RESID 57 (R): N 124.436 124.436 123.734 0.702 RESID 57 (R): HA 4.063 4.063 4.007 0.056 RESID 57 (R): C 179.428 179.428 178.542 0.886 RESID 57 (R): CA 59.838 59.838 59.689 0.149 RESID 57 (R): CB 30.630 30.630 30.168 0.462 RESID 57 (R): H 8.631 8.631 8.480 0.151 RESID 58 (G): N 107.151 107.151 105.055 2.096 RESID 58 (G): C 175.210 175.210 175.470 -0.260 RESID 58 (G): CA 47.621 47.621 46.689 0.932 RESID 58 (G): H 9.688 9.688 7.970 1.718 RESID 59 (W): N 119.956 119.956 121.424 -1.468 RESID 59 (W): HA 4.227 4.227 4.523 -0.296 RESID 59 (W): C 177.529 177.529 178.617 -1.088 RESID 59 (W): CA 59.681 59.681 58.543 1.138 RESID 59 (W): CB 29.092 29.092 29.363 -0.271 RESID 59 (W): H 7.534 7.534 7.498 0.036 RESID 60 (E): N 118.374 118.374 119.061 -0.687 RESID 60 (E): HA 3.890 3.890 4.219 -0.329 RESID 60 (E): C 178.377 178.377 179.297 -0.920 RESID 60 (E): CA 61.081 61.081 59.964 1.117 RESID 60 (E): CB 29.417 29.417 29.488 -0.071 RESID 60 (E): H 7.275 7.275 7.959 -0.684 RESID 61 (E): N 113.896 113.896 117.299 -3.403 RESID 61 (E): HA 4.149 4.149 4.371 -0.222 RESID 61 (E): C 179.320 179.320 178.250 1.070 RESID 61 (E): CA 58.633 58.633 58.149 0.484 RESID 61 (E): CB 29.872 29.872 29.743 0.129 RESID 61 (E): H 8.390 8.390 8.142 0.248 RESID 62 (G): N 106.899 106.899 108.193 -1.294 RESID 62 (G): C 174.585 174.585 176.372 -1.787 RESID 62 (G): CA 47.194 47.194 46.156 1.038 RESID 62 (G): H 7.932 7.932 7.730 0.202 RESID 63 (V): N 120.730 120.730 122.467 -1.737 RESID 63 (V): HA 3.927 3.927 3.872 0.055 RESID 63 (V): C 177.334 177.334 177.386 -0.052 RESID 63 (V): CA 65.419 65.419 65.291 0.128 RESID 63 (V): CB 31.126 31.126 31.616 -0.491 RESID 63 (V): H 8.688 8.688 8.612 0.076 RESID 64 (A): N 117.132 117.132 120.381 -3.249 RESID 64 (A): HA 4.014 4.014 4.313 -0.299 RESID 64 (A): C 177.759 177.759 178.134 -0.375 RESID 64 (A): CA 54.526 54.526 53.770 0.756 RESID 64 (A): CB 18.715 18.715 18.638 0.077 RESID 64 (A): H 7.160 7.160 8.187 -1.027 RESID 65 (Q): N 112.231 112.231 116.273 -4.042 RESID 65 (Q): HA 4.359 4.359 4.368 -0.009 RESID 65 (Q): C 175.568 175.568 175.909 -0.341 RESID 65 (Q): CA 55.459 55.459 56.044 -0.585 RESID 65 (Q): CB 30.028 30.028 29.553 0.475 RESID 65 (Q): H 7.143 7.143 7.868 -0.725 RESID 66 (M): N 122.412 122.412 118.005 4.407 RESID 66 (M): HA 4.788 4.788 4.827 -0.039 RESID 66 (M): C 172.467 172.467 175.177 -2.710 RESID 66 (M): CA 55.118 55.118 54.449 0.669 RESID 66 (M): CB 35.667 35.667 34.868 0.799 RESID 66 (M): H 7.965 7.965 7.474 0.491 RESID 67 (S): N 107.611 107.611 114.087 -6.476 RESID 67 (S): HA 4.833 4.833 4.420 0.413 RESID 67 (S): C 176.275 176.275 174.512 1.763 RESID 67 (S): CA 54.465 54.465 55.824 -1.359 RESID 67 (S): CB 65.982 65.982 65.017 0.965 RESID 67 (S): H 8.182 8.182 8.178 0.004 RESID 68 (V): N 119.266 119.266 120.880 -1.614 RESID 68 (V): HA 3.105 3.105 3.583 -0.478 RESID 68 (V): C 176.390 176.390 176.753 -0.363 RESID 68 (V): CA 67.074 67.074 64.969 2.105 RESID 68 (V): CB 31.503 31.503 30.089 1.414 RESID 68 (V): H 7.650 7.650 8.215 -0.565 RESID 69 (G): N 116.900 116.900 114.725 2.175 RESID 69 (G): C 173.934 173.934 173.760 0.174 RESID 69 (G): CA 44.407 44.407 45.022 -0.615 RESID 69 (G): H 8.855 8.855 8.740 0.115 RESID 70 (Q): N 123.210 123.210 120.602 2.608 RESID 70 (Q): HA 4.035 4.035 4.767 -0.732 RESID 70 (Q): C 173.663 173.663 174.435 -0.772 RESID 70 (Q): CA 55.788 55.788 54.742 1.046 RESID 70 (Q): CB 30.551 30.551 31.449 -0.898 RESID 70 (Q): H 8.607 8.607 7.916 0.691 RESID 71 (R): N 124.586 124.586 126.206 -1.620 RESID 71 (R): HA 5.660 5.660 4.845 0.815 RESID 71 (R): C 175.582 175.582 173.994 1.588 RESID 71 (R): CA 53.936 53.936 54.701 -0.765 RESID 71 (R): CB 33.739 33.739 32.537 1.202 RESID 71 (R): H 8.802 8.802 8.656 0.146 RESID 75 (T): N 121.856 121.856 121.182 0.674 RESID 75 (T): HA 5.052 5.052 4.759 0.293 RESID 75 (T): C 175.079 175.079 173.546 1.533 RESID 75 (T): CA 63.355 63.355 62.507 0.848 RESID 75 (T): CB 68.790 68.790 69.188 -0.397 RESID 75 (T): H 8.884 8.884 8.778 0.106 RESID 76 (I): N 129.859 129.859 128.285 1.574 RESID 76 (I): HA 4.680 4.680 4.724 -0.044 RESID 76 (I): C 173.943 173.943 175.676 -1.733 RESID 76 (I): CA 60.898 60.898 58.483 2.416 RESID 76 (I): CB 41.236 41.236 39.272 1.964 RESID 76 (I): H 9.864 9.864 8.908 0.956 RESID 77 (S): N 123.243 123.243 119.891 3.352 RESID 77 (S): HA 4.732 4.732 5.145 -0.413 RESID 77 (S): C 173.647 173.647 174.124 -0.477 RESID 77 (S): CA 57.726 57.726 55.285 2.441 RESID 77 (S): CB 62.763 62.763 63.552 -0.789 RESID 77 (S): H 8.612 8.612 8.371 0.241 RESID 78 (P): HA 4.488 4.488 4.363 0.125 RESID 78 (P): C 180.133 180.133 176.996 3.137 RESID 78 (P): CA 65.828 65.828 65.060 0.768 RESID 78 (P): CB 30.995 30.995 32.028 -1.032 RESID 79 (D): N 115.934 115.934 115.823 0.111 RESID 79 (D): HA 4.390 4.390 4.576 -0.186 RESID 79 (D): C 176.810 176.810 177.352 -0.542 RESID 79 (D): CA 56.159 56.159 56.511 -0.352 RESID 79 (D): CB 39.361 39.361 41.128 -1.767 RESID 79 (D): H 8.799 8.799 8.724 0.075 RESID 80 (Y): N 120.969 120.969 118.755 2.214 RESID 80 (Y): HA 4.377 4.377 4.508 -0.131 RESID 80 (Y): C 173.332 173.332 175.874 -2.542 RESID 80 (Y): CA 57.597 57.597 59.355 -1.758 RESID 80 (Y): CB 38.903 38.903 40.132 -1.229 RESID 80 (Y): H 8.116 8.116 7.766 0.350 RESID 81 (A): N 125.669 125.669 122.763 2.906 RESID 81 (A): HA 4.421 4.421 3.990 0.431 RESID 81 (A): C 175.888 175.888 177.241 -1.353 RESID 81 (A): CA 51.701 51.701 54.512 -2.811 RESID 81 (A): CB 19.334 19.334 19.119 0.215 RESID 81 (A): H 7.801 7.801 8.386 -0.585 RESID 82 (Y): N 122.080 122.080 114.789 7.291 RESID 82 (Y): HA 4.566 4.566 4.589 -0.023 RESID 82 (Y): C 176.653 176.653 176.480 0.173 RESID 82 (Y): CA 58.865 58.865 58.473 0.392 RESID 82 (Y): CB 37.995 37.995 41.754 -3.759 RESID 82 (Y): H 9.321 9.321 7.607 1.714 RESID 83 (G): N 108.394 108.394 106.639 1.755 RESID 83 (G): C 175.214 175.214 172.797 2.417 RESID 83 (G): CA 46.827 46.827 45.338 1.489 RESID 83 (G): H 8.535 8.535 7.924 0.611 RESID 84 (A): HA 3.273 3.273 4.248 -0.975 RESID 84 (A): C 177.536 177.536 177.760 -0.224 RESID 84 (A): CA 53.514 53.514 53.742 -0.228 RESID 84 (A): CB 19.318 19.318 19.131 0.187 RESID 85 (T): N 109.341 109.341 113.347 -4.006 RESID 85 (T): HA 4.038 4.038 4.215 -0.177 RESID 85 (T): C 177.149 177.149 175.247 1.902 RESID 85 (T): CA 64.040 64.040 62.247 1.793 RESID 85 (T): CB 69.466 69.466 69.535 -0.069 RESID 85 (T): H 7.927 7.927 7.913 0.014 RESID 86 (G): N 106.961 106.961 108.857 -1.896 RESID 86 (G): C 171.567 171.567 173.043 -1.476 RESID 86 (G): CA 45.151 45.151 44.569 0.582 RESID 86 (G): H 7.341 7.341 7.656 -0.315 RESID 87 (H): N 121.870 121.870 120.534 1.336 RESID 87 (H): HA 4.967 4.967 4.661 0.306 RESID 87 (H): C 172.750 172.750 173.635 -0.885 RESID 87 (H): CA 53.029 53.029 52.626 0.403 RESID 87 (H): CB 32.349 32.349 30.688 1.661 RESID 87 (H): H 8.799 8.799 8.046 0.753 RESID 88 (P): HA 4.132 4.132 4.299 -0.167 RESID 88 (P): C 176.585 176.585 177.399 -0.814 RESID 88 (P): CA 65.123 65.123 63.674 1.449 RESID 88 (P): CB 31.851 31.851 31.716 0.135 RESID 89 (G): N 113.445 113.445 113.340 0.105 RESID 89 (G): C 174.030 174.030 174.741 -0.711 RESID 89 (G): CA 45.251 45.251 45.135 0.116 RESID 89 (G): H 8.571 8.571 8.693 -0.122 RESID 90 (I): N 118.128 118.128 121.163 -3.035 RESID 90 (I): HA 4.252 4.252 4.211 0.041 RESID 90 (I): C 174.403 174.403 175.913 -1.510 RESID 90 (I): CA 62.855 62.855 62.567 0.288 RESID 90 (I): CB 41.565 41.565 38.967 2.598 RESID 90 (I): H 8.103 8.103 7.641 0.462 RESID 91 (I): N 119.444 119.444 120.328 -0.884 RESID 91 (I): HA 4.506 4.506 4.335 0.171 RESID 91 (I): C 174.345 174.345 173.830 0.515 RESID 91 (I): CA 56.335 56.335 56.974 -0.639 RESID 91 (I): CB 40.719 40.719 36.713 4.006 RESID 91 (I): H 8.241 8.241 7.541 0.700 RESID 92 (P): HA 4.717 4.717 4.689 0.028 RESID 92 (P): CB 31.011 31.011 31.360 -0.349 RESID 93 (P): HA 3.617 3.617 4.341 -0.724 RESID 93 (P): C 175.714 175.714 176.667 -0.953 RESID 93 (P): CA 63.618 63.618 63.221 0.397 RESID 93 (P): CB 33.171 33.171 32.435 0.736 RESID 94 (H): N 115.851 115.851 115.335 0.516 RESID 94 (H): HA 3.804 3.804 4.231 -0.427 RESID 94 (H): C 173.821 173.821 173.860 -0.039 RESID 94 (H): CA 57.145 57.145 57.149 -0.004 RESID 94 (H): CB 27.977 27.977 28.063 -0.086 RESID 94 (H): H 7.934 7.934 8.279 -0.345 RESID 95 (A): N 122.072 122.072 120.999 1.073 RESID 95 (A): HA 4.459 4.459 4.625 -0.166 RESID 95 (A): C 177.246 177.246 175.682 1.564 RESID 95 (A): CA 52.728 52.728 50.929 1.798 RESID 95 (A): CB 20.567 20.567 21.848 -1.281 RESID 95 (A): H 7.706 7.706 7.770 -0.064 RESID 96 (T): N 122.875 122.875 118.866 4.009 RESID 96 (T): HA 4.650 4.650 4.440 0.210 RESID 96 (T): C 173.818 173.818 173.702 0.116 RESID 96 (T): CA 63.778 63.778 63.136 0.642 RESID 96 (T): CB 69.588 69.588 69.700 -0.112 RESID 96 (T): H 8.448 8.448 8.213 0.235 RESID 97 (L): N 124.809 124.809 125.429 -0.620 RESID 97 (L): HA 5.110 5.110 4.659 0.451 RESID 97 (L): C 175.041 175.041 175.275 -0.234 RESID 97 (L): CA 52.832 52.832 54.017 -1.185 RESID 97 (L): CB 46.391 46.391 45.157 1.234 RESID 97 (L): H 8.725 8.725 8.967 -0.242 RESID 98 (V): N 121.081 121.081 119.189 1.892 RESID 98 (V): HA 5.215 5.215 4.528 0.687 RESID 98 (V): C 175.150 175.150 174.511 0.639 RESID 98 (V): CA 60.662 60.662 61.611 -0.949 RESID 98 (V): CB 34.355 34.355 33.798 0.557 RESID 98 (V): H 8.692 8.692 8.583 0.109 RESID 99 (F): N 123.638 123.638 125.827 -2.189 RESID 99 (F): HA 5.754 5.754 5.719 0.035 RESID 99 (F): C 174.328 174.328 174.158 0.170 RESID 99 (F): CA 55.196 55.196 56.474 -1.278 RESID 99 (F): CB 43.396 43.396 43.835 -0.439 RESID 99 (F): H 9.724 9.724 9.304 0.420 RESID 100 (D): N 124.358 124.358 124.499 -0.141 RESID 100 (D): HA 5.164 5.164 5.077 0.087 RESID 100 (D): C 176.946 176.946 175.373 1.573 RESID 100 (D): CA 52.778 52.778 53.150 -0.372 RESID 100 (D): CB 42.320 42.320 43.152 -0.832 RESID 100 (D): H 8.775 8.775 8.647 0.128 RESID 101 (V): N 126.428 126.428 119.798 6.630 RESID 101 (V): HA 5.057 5.057 5.510 -0.453 RESID 101 (V): C 172.620 172.620 174.091 -1.471 RESID 101 (V): CA 61.041 61.041 59.237 1.804 RESID 101 (V): CB 35.481 35.481 34.292 1.189 RESID 101 (V): H 9.513 9.513 7.718 1.795 RESID 102 (E): N 128.393 128.393 120.570 7.823 RESID 102 (E): HA 5.392 5.392 4.908 0.484 RESID 102 (E): C 175.174 175.174 175.055 0.119 RESID 102 (E): CA 53.979 53.979 53.749 0.230 RESID 102 (E): CB 33.852 33.852 32.718 1.135 RESID 102 (E): H 9.285 9.285 8.200 1.085 RESID 103 (L): N 128.290 128.290 125.749 2.541 RESID 103 (L): HA 4.671 4.671 4.319 0.352 RESID 103 (L): C 174.266 174.266 175.865 -1.599 RESID 103 (L): CA 54.356 54.356 54.697 -0.341 RESID 103 (L): CB 41.465 41.465 40.543 0.922 RESID 103 (L): H 8.613 8.613 8.770 -0.157 N HA C CA CB H RESID -1 (S): 0.164 0.157 0.533 -0.101 0.268 0.214 RESID 0 (M): -0.809 -0.273 0.224 -0.160 -2.114 -0.061 RESID 1 (G): 0.364 ----- 0.419 0.635 ----- 0.135 RESID 2 (V): -1.462 -0.372 -0.665 -0.355 -0.034 0.192 RESID 3 (Q): -1.724 -0.020 -0.143 -0.383 0.333 0.348 RESID 4 (V): 0.047 0.224 0.106 0.134 0.331 0.195 RESID 5 (E): 0.675 0.122 0.194 -0.074 1.455 0.299 RESID 6 (T): 3.985 -0.308 -0.495 3.259 -0.369 0.505 RESID 7 (I): 1.911 -0.210 -0.484 1.405 0.302 0.276 RESID 8 (S): -0.612 0.032 -0.278 0.749 -0.415 0.312 RESID 9 (P): ----- -0.270 0.924 1.207 0.072 ----- RESID 10 (G): -4.499 ----- 0.087 -0.881 ----- 0.343 RESID 11 (D): -2.485 -0.261 0.968 -0.646 -2.723 -0.011 RESID 12 (G): 0.848 ----- -1.120 0.158 ----- 0.606 RESID 13 (R): 0.741 0.048 0.198 1.069 2.842 0.514 RESID 14 (T): 7.154 -0.413 -0.490 0.246 -2.580 2.600 RESID 15 (F): -1.458 0.027 -0.352 -0.554 0.428 -0.541 RESID 19 (G): 0.445 ----- 0.959 0.057 ----- 0.317 RESID 20 (Q): -1.167 -0.086 0.065 2.180 1.087 0.413 RESID 21 (T): 3.683 -0.264 -0.361 1.009 -0.612 0.272 RESID 22 (C): 1.223 -0.375 -0.784 1.433 0.149 0.413 RESID 23 (V): -6.564 0.230 1.005 -0.970 0.476 -0.731 RESID 24 (V): -1.666 0.839 1.120 -1.443 -0.249 0.816 RESID 25 (H): -3.798 0.807 2.244 -1.053 3.323 0.238 RESID 26 (Y): -4.468 0.854 -0.997 0.892 3.474 1.390 RESID 27 (T): 1.276 -0.188 -0.863 1.240 1.534 0.064 RESID 28 (G): 2.119 ----- -0.216 2.110 ----- 0.048 RESID 29 (M): 1.256 0.642 -0.086 0.070 1.292 0.380 RESID 30 (L): -4.590 0.535 0.557 -1.791 -0.984 -0.398 RESID 31 (E): -0.455 -0.190 -0.823 0.573 0.186 0.089 RESID 32 (D): 0.175 -0.280 0.938 -0.869 -1.509 -0.467 RESID 37 (D): -3.195 -0.176 0.842 -0.094 -1.289 -0.962 RESID 38 (S): -0.996 -0.208 0.677 -0.132 -0.342 -0.339 RESID 39 (S): 3.820 -0.164 0.951 1.229 -1.016 -0.007 RESID 40 (R): 3.905 -0.732 1.380 0.662 -0.785 -0.261 RESID 41 (D): -2.294 -0.141 -0.478 -0.387 -0.201 -1.503 RESID 42 (R): -1.937 0.034 -0.226 0.241 1.170 -1.035 RESID 49 (M): 1.938 -0.308 1.708 0.001 -1.470 0.608 RESID 50 (L): 6.255 -0.551 -0.163 2.933 0.424 0.818 RESID 54 (E): -1.780 -0.026 0.012 -0.468 0.679 0.565 RESID 55 (V): -4.904 0.060 0.343 -2.165 1.813 -0.491 RESID 56 (I): -2.122 -0.258 1.191 1.677 0.018 -0.042 RESID 57 (R): 0.702 0.056 0.886 0.149 0.462 0.151 RESID 58 (G): 2.096 ----- -0.260 0.932 ----- 1.718 RESID 59 (W): -1.468 -0.296 -1.088 1.138 -0.271 0.036 RESID 60 (E): -0.687 -0.329 -0.920 1.117 -0.071 -0.684 RESID 61 (E): -3.403 -0.222 1.070 0.484 0.129 0.248 RESID 62 (G): -1.294 ----- -1.787 1.038 ----- 0.202 RESID 63 (V): -1.737 0.055 -0.052 0.128 -0.491 0.076 RESID 64 (A): -3.249 -0.299 -0.375 0.756 0.077 -1.027 RESID 65 (Q): -4.042 -0.009 -0.341 -0.585 0.475 -0.725 RESID 66 (M): 4.407 -0.039 -2.710 0.669 0.799 0.491 RESID 67 (S): -6.476 0.413 1.763 -1.359 0.965 0.004 RESID 68 (V): -1.614 -0.478 -0.363 2.105 1.414 -0.565 RESID 69 (G): 2.175 ----- 0.174 -0.615 ----- 0.115 RESID 70 (Q): 2.608 -0.732 -0.772 1.046 -0.898 0.691 RESID 71 (R): -1.620 0.815 1.588 -0.765 1.202 0.146 RESID 75 (T): 0.674 0.293 1.533 0.848 -0.397 0.106 RESID 76 (I): 1.574 -0.044 -1.733 2.416 1.964 0.956 RESID 77 (S): 3.352 -0.413 -0.477 2.441 -0.789 0.241 RESID 78 (P): ----- 0.125 3.137 0.768 -1.032 ----- RESID 79 (D): 0.111 -0.186 -0.542 -0.352 -1.767 0.075 RESID 80 (Y): 2.214 -0.131 -2.542 -1.758 -1.229 0.350 RESID 81 (A): 2.906 0.431 -1.353 -2.811 0.215 -0.585 RESID 82 (Y): 7.291 -0.023 0.173 0.392 -3.759 1.714 RESID 83 (G): 1.755 ----- 2.417 1.489 ----- 0.611 RESID 84 (A): ----- -0.975 -0.224 -0.228 0.187 ----- RESID 85 (T): -4.006 -0.177 1.902 1.793 -0.069 0.014 RESID 86 (G): -1.896 ----- -1.476 0.582 ----- -0.315 RESID 87 (H): 1.336 0.306 -0.885 0.403 1.661 0.753 RESID 88 (P): ----- -0.167 -0.814 1.449 0.135 ----- RESID 89 (G): 0.105 ----- -0.711 0.116 ----- -0.122 RESID 90 (I): -3.035 0.041 -1.510 0.288 2.598 0.462 RESID 91 (I): -0.884 0.171 0.515 -0.639 4.006 0.700 RESID 92 (P): ----- 0.028 ----- ----- -0.349 ----- RESID 93 (P): ----- -0.724 -0.953 0.397 0.736 ----- RESID 94 (H): 0.516 -0.427 -0.039 -0.004 -0.086 -0.345 RESID 95 (A): 1.073 -0.166 1.564 1.798 -1.281 -0.064 RESID 96 (T): 4.009 0.210 0.116 0.642 -0.112 0.235 RESID 97 (L): -0.620 0.451 -0.234 -1.185 1.234 -0.242 RESID 98 (V): 1.892 0.687 0.639 -0.949 0.557 0.109 RESID 99 (F): -2.189 0.035 0.170 -1.278 -0.439 0.420 RESID 100 (D): -0.141 0.087 1.573 -0.372 -0.832 0.128 RESID 101 (V): 6.630 -0.453 -1.471 1.804 1.189 1.795 RESID 102 (E): 7.823 0.484 0.119 0.230 1.135 1.085 RESID 103 (L): 2.541 0.352 -1.599 -0.341 0.922 -0.157 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 80 Average Difference: -0.105 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 98 Average Difference: 0.053 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 86 Average Difference: -0.031 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 86 Average Difference: -0.316 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 76 Average Difference: -0.175 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 80 Average Difference: -0.187 +/- 0.649 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -2 (P): HA 4.485 4.485 4.930 -0.445 RESID -2 (P): C 176.570 176.570 176.432 0.138 RESID -2 (P): CA 63.243 63.243 62.374 0.869 RESID -2 (P): CB 32.290 32.290 33.430 -1.140 RESID -1 (S): N 116.659 116.659 114.255 2.404 RESID -1 (S): HA 4.422 4.422 4.608 -0.186 RESID -1 (S): C 174.384 174.384 174.674 -0.290 RESID -1 (S): CA 58.230 58.230 59.532 -1.302 RESID -1 (S): CB 63.838 63.838 63.844 -0.006 RESID -1 (S): H 8.542 8.542 8.322 0.220 RESID 0 (M): N 122.115 122.115 121.119 0.996 RESID 0 (M): HA 4.441 4.441 4.805 -0.364 RESID 0 (M): C 176.182 176.182 175.808 0.374 RESID 0 (M): CA 55.346 55.346 55.181 0.165 RESID 0 (M): CB 33.248 33.248 35.002 -1.754 RESID 0 (M): H 8.356 8.356 7.831 0.525 RESID 1 (G): N 110.724 110.724 110.761 -0.037 RESID 1 (G): C 172.468 172.468 172.160 0.308 RESID 1 (G): CA 45.585 45.585 44.828 0.757 RESID 1 (G): H 8.157 8.157 7.951 0.206 RESID 2 (V): N 117.765 117.765 118.870 -1.105 RESID 2 (V): HA 4.889 4.889 5.245 -0.356 RESID 2 (V): C 173.396 173.396 173.963 -0.567 RESID 2 (V): CA 59.731 59.731 59.719 0.012 RESID 2 (V): CB 34.600 34.600 33.996 0.604 RESID 2 (V): H 7.471 7.471 7.267 0.204 RESID 3 (Q): N 126.962 126.962 128.506 -1.544 RESID 3 (Q): HA 4.686 4.686 4.690 -0.004 RESID 3 (Q): C 174.658 174.658 174.741 -0.083 RESID 3 (Q): CA 54.379 54.379 54.755 -0.376 RESID 3 (Q): CB 31.669 31.669 31.433 0.236 RESID 3 (Q): H 8.514 8.514 8.152 0.362 RESID 4 (V): N 125.396 125.396 125.321 0.075 RESID 4 (V): HA 4.520 4.520 4.298 0.222 RESID 4 (V): C 175.411 175.411 175.296 0.115 RESID 4 (V): CA 61.993 61.993 61.851 0.142 RESID 4 (V): CB 33.355 33.355 33.042 0.313 RESID 4 (V): H 8.823 8.823 8.622 0.201 RESID 5 (E): N 128.706 128.706 128.590 0.116 RESID 5 (E): HA 4.782 4.782 4.635 0.147 RESID 5 (E): C 175.830 175.830 175.705 0.125 RESID 5 (E): CA 54.451 54.451 54.470 -0.019 RESID 5 (E): CB 32.818 32.818 31.216 1.602 RESID 5 (E): H 9.024 9.024 8.697 0.327 RESID 6 (T): N 124.408 124.408 120.435 3.973 RESID 6 (T): HA 3.898 3.898 4.274 -0.376 RESID 6 (T): C 173.675 173.675 174.028 -0.353 RESID 6 (T): CA 66.715 66.715 63.645 3.070 RESID 6 (T): CB 68.934 68.934 69.195 -0.261 RESID 6 (T): H 9.173 9.173 8.700 0.473 RESID 7 (I): N 129.476 129.476 127.272 2.204 RESID 7 (I): HA 4.071 4.071 4.293 -0.222 RESID 7 (I): C 175.768 175.768 176.411 -0.643 RESID 7 (I): CA 63.285 63.285 61.986 1.299 RESID 7 (I): CB 39.659 39.659 39.444 0.215 RESID 7 (I): H 9.329 9.329 8.983 0.346 RESID 8 (S): N 114.774 114.774 115.667 -0.893 RESID 8 (S): HA 4.987 4.987 4.951 0.036 RESID 8 (S): C 171.895 171.895 172.332 -0.437 RESID 8 (S): CA 55.577 55.577 54.741 0.836 RESID 8 (S): CB 64.384 64.384 64.515 -0.131 RESID 8 (S): H 8.300 8.300 8.049 0.251 RESID 9 (P): HA 4.331 4.331 4.620 -0.289 RESID 9 (P): C 177.628 177.628 176.579 1.049 RESID 9 (P): CA 63.646 63.646 62.593 1.053 RESID 9 (P): CB 32.910 32.910 32.418 0.492 RESID 10 (G): N 107.910 107.910 112.393 -4.483 RESID 10 (G): C 174.203 174.203 174.118 0.085 RESID 10 (G): CA 44.176 44.176 45.055 -0.879 RESID 10 (G): H 8.464 8.464 8.124 0.340 RESID 11 (D): N 118.911 118.911 121.395 -2.484 RESID 11 (D): HA 4.289 4.289 4.550 -0.261 RESID 11 (D): C 178.317 178.317 177.354 0.963 RESID 11 (D): CA 54.629 54.629 55.270 -0.641 RESID 11 (D): CB 39.382 39.382 42.100 -2.719 RESID 11 (D): H 8.049 8.049 8.052 -0.003 RESID 12 (G): N 108.262 108.262 107.414 0.848 RESID 12 (G): C 173.279 173.279 174.401 -1.122 RESID 12 (G): CA 46.049 46.049 45.890 0.159 RESID 12 (G): H 8.719 8.719 8.118 0.601 RESID 13 (R): N 117.671 117.671 116.933 0.738 RESID 13 (R): HA 4.709 4.709 4.660 0.049 RESID 13 (R): C 175.038 175.038 174.853 0.185 RESID 13 (R): CA 56.794 56.794 55.733 1.060 RESID 13 (R): CB 34.416 34.416 31.579 2.837 RESID 13 (R): H 8.539 8.539 8.023 0.516 RESID 14 (T): N 125.323 125.323 118.191 7.132 RESID 14 (T): HA 4.205 4.205 4.619 -0.414 RESID 14 (T): C 172.353 172.353 172.842 -0.489 RESID 14 (T): CA 62.060 62.060 61.838 0.222 RESID 14 (T): CB 66.395 66.395 68.902 -2.507 RESID 14 (T): H 10.197 10.197 7.597 2.600 RESID 15 (F): N 124.865 124.865 126.248 -1.383 RESID 15 (F): HA 5.232 5.232 5.212 0.020 RESID 15 (F): C 174.388 174.388 174.743 -0.355 RESID 15 (F): CA 54.495 54.495 55.240 -0.746 RESID 15 (F): CB 39.883 39.883 39.716 0.167 RESID 15 (F): H 8.086 8.086 8.623 -0.537 RESID 19 (G): N 112.901 112.901 112.372 0.529 RESID 19 (G): C 174.204 174.204 173.057 1.147 RESID 19 (G): CA 44.943 44.943 45.046 -0.103 RESID 19 (G): H 8.682 8.682 8.478 0.204 RESID 20 (Q): N 118.698 118.698 119.808 -1.110 RESID 20 (Q): HA 4.497 4.497 4.568 -0.071 RESID 20 (Q): C 174.974 174.974 175.045 -0.071 RESID 20 (Q): CA 56.335 56.335 54.614 1.721 RESID 20 (Q): CB 30.891 30.891 29.548 1.343 RESID 20 (Q): H 8.103 8.103 7.979 0.124 RESID 21 (T): N 119.715 119.715 115.894 3.821 RESID 21 (T): HA 4.457 4.457 4.671 -0.214 RESID 21 (T): C 173.797 173.797 174.264 -0.467 RESID 21 (T): CA 63.067 63.067 61.930 1.137 RESID 21 (T): CB 68.825 68.825 69.499 -0.674 RESID 21 (T): H 8.729 8.729 8.406 0.323 RESID 22 (C): N 126.008 126.008 124.179 1.829 RESID 22 (C): HA 4.269 4.269 4.675 -0.406 RESID 22 (C): C 172.458 172.458 173.376 -0.918 RESID 22 (C): CA 58.011 58.011 56.983 1.028 RESID 22 (C): CB 28.794 28.794 28.622 0.172 RESID 22 (C): H 8.826 8.826 8.428 0.398 RESID 23 (V): N 123.456 123.456 130.517 -7.061 RESID 23 (V): HA 4.595 4.595 4.333 0.262 RESID 23 (V): C 175.899 175.899 174.663 1.236 RESID 23 (V): CA 61.411 61.411 62.565 -1.154 RESID 23 (V): CB 31.277 31.277 31.503 -0.227 RESID 23 (V): H 8.063 8.063 8.757 -0.694 RESID 24 (V): N 118.126 118.126 121.233 -3.107 RESID 24 (V): HA 5.852 5.852 4.980 0.872 RESID 24 (V): C 175.589 175.589 174.247 1.342 RESID 24 (V): CA 57.962 57.962 59.320 -1.358 RESID 24 (V): CB 35.885 35.885 35.615 0.270 RESID 24 (V): H 9.620 9.620 8.743 0.877 RESID 25 (H): N 118.824 118.824 123.157 -4.333 RESID 25 (H): HA 5.865 5.865 5.015 0.850 RESID 25 (H): C 176.663 176.663 174.272 2.391 RESID 25 (H): CA 54.463 54.463 55.366 -0.903 RESID 25 (H): CB 35.454 35.454 31.950 3.504 RESID 25 (H): H 8.579 8.579 8.335 0.244 RESID 26 (Y): N 118.524 118.524 122.966 -4.442 RESID 26 (Y): HA 6.441 6.441 5.531 0.910 RESID 26 (Y): C 173.864 173.864 174.852 -0.988 RESID 26 (Y): CA 55.934 55.934 55.063 0.871 RESID 26 (Y): CB 44.380 44.380 40.884 3.496 RESID 26 (Y): H 9.937 9.937 8.536 1.401 RESID 27 (T): N 117.098 117.098 115.806 1.292 RESID 27 (T): HA 4.482 4.482 4.674 -0.192 RESID 27 (T): C 172.648 172.648 173.487 -0.839 RESID 27 (T): CA 63.163 63.163 61.920 1.243 RESID 27 (T): CB 72.324 72.324 70.842 1.482 RESID 27 (T): H 8.716 8.716 8.651 0.065 RESID 28 (G): N 115.590 115.590 113.401 2.189 RESID 28 (G): C 171.083 171.083 171.283 -0.200 RESID 28 (G): CA 45.419 45.419 43.257 2.162 RESID 28 (G): H 9.316 9.316 9.246 0.070 RESID 29 (M): N 125.723 125.723 124.512 1.211 RESID 29 (M): HA 5.251 5.251 4.648 0.603 RESID 29 (M): C 175.508 175.508 175.609 -0.101 RESID 29 (M): CA 54.221 54.221 54.166 0.056 RESID 29 (M): CB 37.913 37.913 36.595 1.318 RESID 29 (M): H 9.192 9.192 8.838 0.354 RESID 30 (L): N 119.150 119.150 123.789 -4.639 RESID 30 (L): HA 4.772 4.772 4.236 0.536 RESID 30 (L): C 179.278 179.278 178.754 0.524 RESID 30 (L): CA 54.169 54.169 55.880 -1.711 RESID 30 (L): CB 41.634 41.634 42.648 -1.014 RESID 30 (L): H 8.433 8.433 8.845 -0.412 RESID 31 (E): N 120.636 120.636 120.782 -0.146 RESID 31 (E): HA 3.816 3.816 3.998 -0.182 RESID 31 (E): C 176.568 176.568 177.502 -0.934 RESID 31 (E): CA 59.788 59.788 59.264 0.524 RESID 31 (E): CB 29.883 29.883 29.706 0.177 RESID 31 (E): H 9.110 9.110 9.067 0.043 RESID 32 (D): N 115.429 115.429 115.358 0.071 RESID 32 (D): HA 4.420 4.420 4.694 -0.274 RESID 32 (D): C 177.209 177.209 176.017 1.192 RESID 32 (D): CA 53.556 53.556 54.111 -0.555 RESID 32 (D): CB 40.030 40.030 41.483 -1.453 RESID 32 (D): H 7.826 7.826 8.182 -0.356 RESID 37 (D): N 118.871 118.871 122.853 -3.982 RESID 37 (D): HA 4.827 4.827 5.042 -0.215 RESID 37 (D): C 174.807 174.807 174.504 0.303 RESID 37 (D): CA 54.739 54.739 54.905 -0.166 RESID 37 (D): CB 44.386 44.386 44.039 0.347 RESID 37 (D): H 6.765 6.765 7.755 -0.990 RESID 38 (S): N 118.532 118.532 119.298 -0.766 RESID 38 (S): HA 4.581 4.581 4.730 -0.149 RESID 38 (S): C 174.967 174.967 174.508 0.459 RESID 38 (S): CA 57.033 57.033 57.018 0.015 RESID 38 (S): CB 64.862 64.862 65.666 -0.804 RESID 38 (S): H 8.196 8.196 8.576 -0.380 RESID 39 (S): N 124.920 124.920 120.386 4.534 RESID 39 (S): HA 4.131 4.131 4.321 -0.190 RESID 39 (S): C 177.101 177.101 176.258 0.843 RESID 39 (S): CA 61.690 61.690 60.658 1.032 RESID 39 (S): CB 61.632 61.632 63.111 -1.479 RESID 39 (S): H 7.872 7.872 8.000 -0.128 RESID 40 (R): N 124.309 124.309 120.572 3.737 RESID 40 (R): HA 3.607 3.607 4.329 -0.722 RESID 40 (R): C 179.844 179.844 178.420 1.424 RESID 40 (R): CA 58.859 58.859 58.324 0.535 RESID 40 (R): CB 28.763 28.763 29.347 -0.584 RESID 40 (R): H 7.617 7.617 7.790 -0.173 RESID 41 (D): N 118.394 118.394 120.543 -2.149 RESID 41 (D): HA 4.314 4.314 4.464 -0.150 RESID 41 (D): C 176.750 176.750 177.201 -0.451 RESID 41 (D): CA 56.536 56.536 56.919 -0.383 RESID 41 (D): CB 40.095 40.095 40.312 -0.217 RESID 41 (D): H 7.079 7.079 8.573 -1.494 RESID 42 (R): N 115.037 115.037 117.143 -2.106 RESID 42 (R): HA 4.431 4.431 4.406 0.025 RESID 42 (R): C 175.430 175.430 175.666 -0.236 RESID 42 (R): CA 56.099 56.099 55.797 0.302 RESID 42 (R): CB 31.577 31.577 30.419 1.158 RESID 42 (R): H 6.859 6.859 7.793 -0.934 RESID 49 (M): N 123.105 123.105 120.625 2.480 RESID 49 (M): HA 4.681 4.681 4.937 -0.256 RESID 49 (M): C 176.492 176.492 175.062 1.430 RESID 49 (M): CA 54.487 54.487 54.633 -0.146 RESID 49 (M): CB 33.755 33.755 35.190 -1.435 RESID 49 (M): H 9.261 9.261 8.649 0.612 RESID 50 (L): N 131.689 131.689 123.916 7.773 RESID 50 (L): HA 4.210 4.210 4.709 -0.499 RESID 50 (L): C 177.825 177.825 178.047 -0.222 RESID 50 (L): CA 57.249 57.249 54.306 2.943 RESID 50 (L): CB 41.752 41.752 41.401 0.351 RESID 50 (L): H 8.633 8.633 7.800 0.833 RESID 54 (E): N 117.417 117.417 119.729 -2.312 RESID 54 (E): HA 4.220 4.220 4.256 -0.036 RESID 54 (E): C 176.221 176.221 176.182 0.039 RESID 54 (E): CA 57.447 57.447 57.864 -0.417 RESID 54 (E): CB 31.200 31.200 30.419 0.781 RESID 54 (E): H 9.389 9.389 8.798 0.591 RESID 55 (V): N 108.426 108.426 114.308 -5.882 RESID 55 (V): HA 4.314 4.314 4.234 0.080 RESID 55 (V): C 175.226 175.226 175.062 0.164 RESID 55 (V): CA 57.461 57.461 59.862 -2.401 RESID 55 (V): CB 35.557 35.557 33.640 1.917 RESID 55 (V): H 6.820 6.820 7.423 -0.603 RESID 56 (I): N 111.618 111.618 113.674 -2.056 RESID 56 (I): HA 3.853 3.853 4.103 -0.250 RESID 56 (I): C 177.344 177.344 176.379 0.965 RESID 56 (I): CA 61.975 61.975 60.268 1.707 RESID 56 (I): CB 38.342 38.342 38.300 0.042 RESID 56 (I): H 7.404 7.404 7.432 -0.028 RESID 57 (R): N 124.436 124.436 123.760 0.676 RESID 57 (R): HA 4.063 4.063 4.012 0.051 RESID 57 (R): C 179.428 179.428 178.538 0.890 RESID 57 (R): CA 59.838 59.838 59.686 0.152 RESID 57 (R): CB 30.630 30.630 30.182 0.448 RESID 57 (R): H 8.631 8.631 8.459 0.172 RESID 58 (G): N 107.151 107.151 105.044 2.107 RESID 58 (G): C 175.210 175.210 175.467 -0.257 RESID 58 (G): CA 47.621 47.621 46.692 0.929 RESID 58 (G): H 9.688 9.688 7.966 1.722 RESID 59 (W): N 119.956 119.956 121.414 -1.458 RESID 59 (W): HA 4.227 4.227 4.524 -0.297 RESID 59 (W): C 177.529 177.529 178.615 -1.086 RESID 59 (W): CA 59.681 59.681 58.490 1.191 RESID 59 (W): CB 29.092 29.092 29.349 -0.257 RESID 59 (W): H 7.534 7.534 7.489 0.045 RESID 60 (E): N 118.374 118.374 118.973 -0.599 RESID 60 (E): HA 3.890 3.890 4.198 -0.308 RESID 60 (E): C 178.377 178.377 179.300 -0.923 RESID 60 (E): CA 61.081 61.081 59.972 1.109 RESID 60 (E): CB 29.417 29.417 29.516 -0.099 RESID 60 (E): H 7.275 7.275 8.016 -0.741 RESID 61 (E): N 113.896 113.896 117.758 -3.862 RESID 61 (E): HA 4.149 4.149 4.340 -0.191 RESID 61 (E): C 179.320 179.320 178.292 1.028 RESID 61 (E): CA 58.633 58.633 57.726 0.907 RESID 61 (E): CB 29.872 29.872 29.881 -0.009 RESID 61 (E): H 8.390 8.390 8.173 0.217 RESID 62 (G): N 106.899 106.899 108.335 -1.436 RESID 62 (G): C 174.585 174.585 176.246 -1.661 RESID 62 (G): CA 47.194 47.194 46.336 0.858 RESID 62 (G): H 7.932 7.932 7.750 0.182 RESID 63 (V): N 120.730 120.730 122.701 -1.971 RESID 63 (V): HA 3.927 3.927 3.889 0.038 RESID 63 (V): C 177.334 177.334 177.466 -0.132 RESID 63 (V): CA 65.419 65.419 64.103 1.316 RESID 63 (V): CB 31.126 31.126 31.496 -0.370 RESID 63 (V): H 8.688 8.688 8.573 0.115 RESID 64 (A): N 117.132 117.132 120.635 -3.503 RESID 64 (A): HA 4.014 4.014 4.318 -0.304 RESID 64 (A): C 177.759 177.759 178.157 -0.398 RESID 64 (A): CA 54.526 54.526 53.904 0.622 RESID 64 (A): CB 18.715 18.715 18.495 0.220 RESID 64 (A): H 7.160 7.160 8.085 -0.925 RESID 65 (Q): N 112.231 112.231 116.270 -4.039 RESID 65 (Q): HA 4.359 4.359 4.369 -0.010 RESID 65 (Q): C 175.568 175.568 175.892 -0.324 RESID 65 (Q): CA 55.459 55.459 56.037 -0.578 RESID 65 (Q): CB 30.028 30.028 29.549 0.479 RESID 65 (Q): H 7.143 7.143 7.858 -0.715 RESID 66 (M): N 122.412 122.412 118.545 3.867 RESID 66 (M): HA 4.788 4.788 4.798 -0.010 RESID 66 (M): C 172.467 172.467 174.990 -2.523 RESID 66 (M): CA 55.118 55.118 54.279 0.839 RESID 66 (M): CB 35.667 35.667 34.876 0.791 RESID 66 (M): H 7.965 7.965 7.510 0.455 RESID 67 (S): N 107.611 107.611 114.142 -6.531 RESID 67 (S): HA 4.833 4.833 4.427 0.406 RESID 67 (S): C 176.275 176.275 174.492 1.783 RESID 67 (S): CA 54.465 54.465 55.744 -1.279 RESID 67 (S): CB 65.982 65.982 64.958 1.024 RESID 67 (S): H 8.182 8.182 8.191 -0.009 RESID 68 (V): N 119.266 119.266 120.875 -1.609 RESID 68 (V): HA 3.105 3.105 3.585 -0.480 RESID 68 (V): C 176.390 176.390 176.738 -0.348 RESID 68 (V): CA 67.074 67.074 64.962 2.112 RESID 68 (V): CB 31.503 31.503 30.068 1.435 RESID 68 (V): H 7.650 7.650 8.232 -0.582 RESID 69 (G): N 116.900 116.900 114.727 2.173 RESID 69 (G): C 173.934 173.934 173.775 0.159 RESID 69 (G): CA 44.407 44.407 45.005 -0.598 RESID 69 (G): H 8.855 8.855 8.748 0.107 RESID 70 (Q): N 123.210 123.210 120.640 2.570 RESID 70 (Q): HA 4.035 4.035 4.763 -0.728 RESID 70 (Q): C 173.663 173.663 174.437 -0.774 RESID 70 (Q): CA 55.788 55.788 54.775 1.013 RESID 70 (Q): CB 30.551 30.551 31.426 -0.875 RESID 70 (Q): H 8.607 8.607 7.925 0.682 RESID 71 (R): N 124.586 124.586 126.103 -1.517 RESID 71 (R): HA 5.660 5.660 4.851 0.809 RESID 71 (R): C 175.582 175.582 173.995 1.587 RESID 71 (R): CA 53.936 53.936 54.703 -0.767 RESID 71 (R): CB 33.739 33.739 32.566 1.173 RESID 71 (R): H 8.802 8.802 8.677 0.125 RESID 75 (T): N 121.856 121.856 121.137 0.719 RESID 75 (T): HA 5.052 5.052 4.718 0.334 RESID 75 (T): C 175.079 175.079 173.719 1.360 RESID 75 (T): CA 63.355 63.355 62.903 0.452 RESID 75 (T): CB 68.790 68.790 69.269 -0.479 RESID 75 (T): H 8.884 8.884 8.795 0.089 RESID 76 (I): N 129.859 129.859 128.166 1.693 RESID 76 (I): HA 4.680 4.680 4.730 -0.050 RESID 76 (I): C 173.943 173.943 175.573 -1.630 RESID 76 (I): CA 60.898 60.898 58.392 2.506 RESID 76 (I): CB 41.236 41.236 39.664 1.572 RESID 76 (I): H 9.864 9.864 8.877 0.987 RESID 77 (S): N 123.243 123.243 120.552 2.691 RESID 77 (S): HA 4.732 4.732 5.121 -0.389 RESID 77 (S): C 173.647 173.647 173.935 -0.288 RESID 77 (S): CA 57.726 57.726 55.461 2.265 RESID 77 (S): CB 62.763 62.763 63.413 -0.650 RESID 77 (S): H 8.612 8.612 8.412 0.200 RESID 78 (P): HA 4.488 4.488 4.367 0.121 RESID 78 (P): C 180.133 180.133 177.244 2.889 RESID 78 (P): CA 65.828 65.828 65.061 0.768 RESID 78 (P): CB 30.995 30.995 32.209 -1.214 RESID 79 (D): N 115.934 115.934 115.941 -0.007 RESID 79 (D): HA 4.390 4.390 4.562 -0.172 RESID 79 (D): C 176.810 176.810 177.408 -0.598 RESID 79 (D): CA 56.159 56.159 56.555 -0.396 RESID 79 (D): CB 39.361 39.361 41.003 -1.642 RESID 79 (D): H 8.799 8.799 8.694 0.105 RESID 80 (Y): N 120.969 120.969 118.855 2.114 RESID 80 (Y): HA 4.377 4.377 4.470 -0.093 RESID 80 (Y): C 173.332 173.332 176.553 -3.221 RESID 80 (Y): CA 57.597 57.597 59.489 -1.892 RESID 80 (Y): CB 38.903 38.903 39.581 -0.678 RESID 80 (Y): H 8.116 8.116 7.798 0.318 RESID 81 (A): N 125.669 125.669 123.054 2.615 RESID 81 (A): HA 4.421 4.421 4.022 0.399 RESID 81 (A): C 175.888 175.888 177.356 -1.468 RESID 81 (A): CA 51.701 51.701 54.554 -2.853 RESID 81 (A): CB 19.334 19.334 19.171 0.163 RESID 81 (A): H 7.801 7.801 8.390 -0.589 RESID 82 (Y): N 122.080 122.080 114.792 7.288 RESID 82 (Y): HA 4.566 4.566 4.580 -0.014 RESID 82 (Y): C 176.653 176.653 176.505 0.148 RESID 82 (Y): CA 58.865 58.865 58.327 0.538 RESID 82 (Y): CB 37.995 37.995 41.826 -3.831 RESID 82 (Y): H 9.321 9.321 7.617 1.704 RESID 83 (G): N 108.394 108.394 106.537 1.857 RESID 83 (G): C 175.214 175.214 172.769 2.445 RESID 83 (G): CA 46.827 46.827 45.318 1.509 RESID 83 (G): H 8.535 8.535 7.929 0.606 RESID 84 (A): HA 3.273 3.273 4.253 -0.980 RESID 84 (A): C 177.536 177.536 177.686 -0.150 RESID 84 (A): CA 53.514 53.514 53.570 -0.056 RESID 84 (A): CB 19.318 19.318 19.114 0.204 RESID 85 (T): N 109.341 109.341 113.339 -3.998 RESID 85 (T): HA 4.038 4.038 4.243 -0.205 RESID 85 (T): C 177.149 177.149 175.390 1.759 RESID 85 (T): CA 64.040 64.040 62.535 1.505 RESID 85 (T): CB 69.466 69.466 69.638 -0.172 RESID 85 (T): H 7.927 7.927 7.980 -0.053 RESID 86 (G): N 106.961 106.961 109.167 -2.206 RESID 86 (G): C 171.567 171.567 172.975 -1.408 RESID 86 (G): CA 45.151 45.151 44.569 0.583 RESID 86 (G): H 7.341 7.341 7.699 -0.358 RESID 87 (H): N 121.870 121.870 120.214 1.656 RESID 87 (H): HA 4.967 4.967 4.656 0.311 RESID 87 (H): C 172.750 172.750 173.675 -0.925 RESID 87 (H): CA 53.029 53.029 52.638 0.391 RESID 87 (H): CB 32.349 32.349 30.608 1.741 RESID 87 (H): H 8.799 8.799 7.995 0.804 RESID 88 (P): HA 4.132 4.132 4.299 -0.167 RESID 88 (P): C 176.585 176.585 177.429 -0.844 RESID 88 (P): CA 65.123 65.123 63.698 1.425 RESID 88 (P): CB 31.851 31.851 31.748 0.103 RESID 89 (G): N 113.445 113.445 113.171 0.274 RESID 89 (G): C 174.030 174.030 174.707 -0.677 RESID 89 (G): CA 45.251 45.251 45.131 0.120 RESID 89 (G): H 8.571 8.571 8.690 -0.119 RESID 90 (I): N 118.128 118.128 121.113 -2.985 RESID 90 (I): HA 4.252 4.252 4.221 0.031 RESID 90 (I): C 174.403 174.403 175.913 -1.510 RESID 90 (I): CA 62.855 62.855 62.516 0.339 RESID 90 (I): CB 41.565 41.565 39.056 2.509 RESID 90 (I): H 8.103 8.103 7.627 0.476 RESID 91 (I): N 119.444 119.444 120.362 -0.918 RESID 91 (I): HA 4.506 4.506 4.318 0.188 RESID 91 (I): C 174.345 174.345 173.767 0.578 RESID 91 (I): CA 56.335 56.335 56.998 -0.663 RESID 91 (I): CB 40.719 40.719 36.820 3.899 RESID 91 (I): H 8.241 8.241 7.559 0.682 RESID 92 (P): HA 4.717 4.717 4.690 0.027 RESID 92 (P): CB 31.011 31.011 31.386 -0.375 RESID 93 (P): HA 3.617 3.617 4.305 -0.688 RESID 93 (P): C 175.714 175.714 176.971 -1.257 RESID 93 (P): CA 63.618 63.618 63.080 0.538 RESID 93 (P): CB 33.171 33.171 32.399 0.772 RESID 94 (H): N 115.851 115.851 116.603 -0.752 RESID 94 (H): HA 3.804 3.804 4.161 -0.357 RESID 94 (H): C 173.821 173.821 173.730 0.091 RESID 94 (H): CA 57.145 57.145 57.557 -0.412 RESID 94 (H): CB 27.977 27.977 27.701 0.276 RESID 94 (H): H 7.934 7.934 8.515 -0.581 RESID 95 (A): N 122.072 122.072 120.856 1.216 RESID 95 (A): HA 4.459 4.459 4.643 -0.184 RESID 95 (A): C 177.246 177.246 175.551 1.695 RESID 95 (A): CA 52.728 52.728 50.818 1.911 RESID 95 (A): CB 20.567 20.567 21.792 -1.225 RESID 95 (A): H 7.706 7.706 7.725 -0.019 RESID 96 (T): N 122.875 122.875 119.023 3.852 RESID 96 (T): HA 4.650 4.650 4.410 0.240 RESID 96 (T): C 173.818 173.818 173.903 -0.085 RESID 96 (T): CA 63.778 63.778 63.594 0.184 RESID 96 (T): CB 69.588 69.588 69.636 -0.048 RESID 96 (T): H 8.448 8.448 8.231 0.217 RESID 97 (L): N 124.809 124.809 124.438 0.371 RESID 97 (L): HA 5.110 5.110 4.702 0.408 RESID 97 (L): C 175.041 175.041 175.291 -0.250 RESID 97 (L): CA 52.832 52.832 53.960 -1.128 RESID 97 (L): CB 46.391 46.391 45.383 1.008 RESID 97 (L): H 8.725 8.725 9.001 -0.276 RESID 98 (V): N 121.081 121.081 118.963 2.118 RESID 98 (V): HA 5.215 5.215 4.565 0.650 RESID 98 (V): C 175.150 175.150 174.496 0.654 RESID 98 (V): CA 60.662 60.662 61.118 -0.456 RESID 98 (V): CB 34.355 34.355 33.662 0.693 RESID 98 (V): H 8.692 8.692 8.590 0.102 RESID 99 (F): N 123.638 123.638 125.387 -1.749 RESID 99 (F): HA 5.754 5.754 5.682 0.072 RESID 99 (F): C 174.328 174.328 174.138 0.190 RESID 99 (F): CA 55.196 55.196 56.553 -1.357 RESID 99 (F): CB 43.396 43.396 43.585 -0.189 RESID 99 (F): H 9.724 9.724 9.336 0.388 RESID 100 (D): N 124.358 124.358 124.517 -0.159 RESID 100 (D): HA 5.164 5.164 5.075 0.089 RESID 100 (D): C 176.946 176.946 175.414 1.532 RESID 100 (D): CA 52.778 52.778 53.150 -0.372 RESID 100 (D): CB 42.320 42.320 43.106 -0.786 RESID 100 (D): H 8.775 8.775 8.607 0.168 RESID 101 (V): N 126.428 126.428 119.783 6.645 RESID 101 (V): HA 5.057 5.057 5.497 -0.440 RESID 101 (V): C 172.620 172.620 174.113 -1.493 RESID 101 (V): CA 61.041 61.041 59.277 1.764 RESID 101 (V): CB 35.481 35.481 34.211 1.270 RESID 101 (V): H 9.513 9.513 7.706 1.807 RESID 102 (E): N 128.393 128.393 120.539 7.854 RESID 102 (E): HA 5.392 5.392 4.914 0.478 RESID 102 (E): C 175.174 175.174 175.059 0.115 RESID 102 (E): CA 53.979 53.979 53.743 0.236 RESID 102 (E): CB 33.852 33.852 32.733 1.119 RESID 102 (E): H 9.285 9.285 8.206 1.079 RESID 103 (L): N 128.290 128.290 125.703 2.587 RESID 103 (L): HA 4.671 4.671 4.318 0.353 RESID 103 (L): C 174.266 174.266 175.859 -1.593 RESID 103 (L): CA 54.356 54.356 54.707 -0.351 RESID 103 (L): CB 41.465 41.465 40.555 0.910 RESID 103 (L): H 8.613 8.613 8.768 -0.155 N HA C CA CB H RESID -1 (S): 2.404 -0.186 -0.290 -1.302 -0.006 0.220 RESID 0 (M): 0.996 -0.364 0.374 0.165 -1.754 0.525 RESID 1 (G): -0.037 ----- 0.308 0.757 ----- 0.206 RESID 2 (V): -1.105 -0.356 -0.567 0.012 0.604 0.204 RESID 3 (Q): -1.544 -0.004 -0.083 -0.376 0.236 0.362 RESID 4 (V): 0.075 0.222 0.115 0.142 0.313 0.201 RESID 5 (E): 0.116 0.147 0.125 -0.019 1.602 0.327 RESID 6 (T): 3.973 -0.376 -0.353 3.070 -0.261 0.473 RESID 7 (I): 2.204 -0.222 -0.643 1.299 0.215 0.346 RESID 8 (S): -0.893 0.036 -0.437 0.836 -0.131 0.251 RESID 9 (P): ----- -0.289 1.049 1.053 0.492 ----- RESID 10 (G): -4.483 ----- 0.085 -0.879 ----- 0.340 RESID 11 (D): -2.484 -0.261 0.963 -0.641 -2.719 -0.003 RESID 12 (G): 0.848 ----- -1.122 0.159 ----- 0.601 RESID 13 (R): 0.738 0.049 0.185 1.060 2.837 0.516 RESID 14 (T): 7.132 -0.414 -0.489 0.222 -2.507 2.600 RESID 15 (F): -1.383 0.020 -0.355 -0.746 0.167 -0.537 RESID 19 (G): 0.529 ----- 1.147 -0.103 ----- 0.204 RESID 20 (Q): -1.110 -0.071 -0.071 1.721 1.343 0.124 RESID 21 (T): 3.821 -0.214 -0.467 1.137 -0.674 0.323 RESID 22 (C): 1.829 -0.406 -0.918 1.028 0.172 0.398 RESID 23 (V): -7.061 0.262 1.236 -1.154 -0.227 -0.694 RESID 24 (V): -3.107 0.872 1.342 -1.358 0.270 0.877 RESID 25 (H): -4.333 0.850 2.391 -0.903 3.504 0.244 RESID 26 (Y): -4.442 0.910 -0.988 0.871 3.496 1.401 RESID 27 (T): 1.292 -0.192 -0.839 1.243 1.482 0.065 RESID 28 (G): 2.189 ----- -0.200 2.162 ----- 0.070 RESID 29 (M): 1.211 0.603 -0.101 0.056 1.318 0.354 RESID 30 (L): -4.639 0.536 0.524 -1.711 -1.014 -0.412 RESID 31 (E): -0.146 -0.182 -0.934 0.524 0.177 0.043 RESID 32 (D): 0.071 -0.274 1.192 -0.555 -1.453 -0.356 RESID 37 (D): -3.982 -0.215 0.303 -0.166 0.347 -0.990 RESID 38 (S): -0.766 -0.149 0.459 0.015 -0.804 -0.380 RESID 39 (S): 4.534 -0.190 0.843 1.032 -1.479 -0.128 RESID 40 (R): 3.737 -0.722 1.424 0.535 -0.584 -0.173 RESID 41 (D): -2.149 -0.150 -0.451 -0.383 -0.217 -1.494 RESID 42 (R): -2.106 0.025 -0.236 0.302 1.158 -0.934 RESID 49 (M): 2.480 -0.256 1.430 -0.146 -1.435 0.612 RESID 50 (L): 7.773 -0.499 -0.222 2.943 0.351 0.833 RESID 54 (E): -2.312 -0.036 0.039 -0.417 0.781 0.591 RESID 55 (V): -5.882 0.080 0.164 -2.401 1.917 -0.603 RESID 56 (I): -2.056 -0.250 0.965 1.707 0.042 -0.028 RESID 57 (R): 0.676 0.051 0.890 0.152 0.448 0.172 RESID 58 (G): 2.107 ----- -0.257 0.929 ----- 1.722 RESID 59 (W): -1.458 -0.297 -1.086 1.191 -0.257 0.045 RESID 60 (E): -0.599 -0.308 -0.923 1.109 -0.099 -0.741 RESID 61 (E): -3.862 -0.191 1.028 0.907 -0.009 0.217 RESID 62 (G): -1.436 ----- -1.661 0.858 ----- 0.182 RESID 63 (V): -1.971 0.038 -0.132 1.316 -0.370 0.115 RESID 64 (A): -3.503 -0.304 -0.398 0.622 0.220 -0.925 RESID 65 (Q): -4.039 -0.010 -0.324 -0.578 0.479 -0.715 RESID 66 (M): 3.867 -0.010 -2.523 0.839 0.791 0.455 RESID 67 (S): -6.531 0.406 1.783 -1.279 1.024 -0.009 RESID 68 (V): -1.609 -0.480 -0.348 2.112 1.435 -0.582 RESID 69 (G): 2.173 ----- 0.159 -0.598 ----- 0.107 RESID 70 (Q): 2.570 -0.728 -0.774 1.013 -0.875 0.682 RESID 71 (R): -1.517 0.809 1.587 -0.767 1.173 0.125 RESID 75 (T): 0.719 0.334 1.360 0.452 -0.479 0.089 RESID 76 (I): 1.693 -0.050 -1.630 2.506 1.572 0.987 RESID 77 (S): 2.691 -0.389 -0.288 2.265 -0.650 0.200 RESID 78 (P): ----- 0.121 2.889 0.768 -1.214 ----- RESID 79 (D): -0.007 -0.172 -0.598 -0.396 -1.642 0.105 RESID 80 (Y): 2.114 -0.093 -3.221 -1.892 -0.678 0.318 RESID 81 (A): 2.615 0.399 -1.468 -2.853 0.163 -0.589 RESID 82 (Y): 7.288 -0.014 0.148 0.538 -3.831 1.704 RESID 83 (G): 1.857 ----- 2.445 1.509 ----- 0.606 RESID 84 (A): ----- -0.980 -0.150 -0.056 0.204 ----- RESID 85 (T): -3.998 -0.205 1.759 1.505 -0.172 -0.053 RESID 86 (G): -2.206 ----- -1.408 0.583 ----- -0.358 RESID 87 (H): 1.656 0.311 -0.925 0.391 1.741 0.804 RESID 88 (P): ----- -0.167 -0.844 1.425 0.103 ----- RESID 89 (G): 0.274 ----- -0.677 0.120 ----- -0.119 RESID 90 (I): -2.985 0.031 -1.510 0.339 2.509 0.476 RESID 91 (I): -0.918 0.188 0.578 -0.663 3.899 0.682 RESID 92 (P): ----- 0.027 ----- ----- -0.375 ----- RESID 93 (P): ----- -0.688 -1.257 0.538 0.772 ----- RESID 94 (H): -0.752 -0.357 0.091 -0.412 0.276 -0.581 RESID 95 (A): 1.216 -0.184 1.695 1.911 -1.225 -0.019 RESID 96 (T): 3.852 0.240 -0.085 0.184 -0.048 0.217 RESID 97 (L): 0.371 0.408 -0.250 -1.128 1.008 -0.276 RESID 98 (V): 2.118 0.650 0.654 -0.456 0.693 0.102 RESID 99 (F): -1.749 0.072 0.190 -1.357 -0.189 0.388 RESID 100 (D): -0.159 0.089 1.532 -0.372 -0.786 0.168 RESID 101 (V): 6.645 -0.440 -1.493 1.764 1.270 1.807 RESID 102 (E): 7.854 0.478 0.115 0.236 1.119 1.079 RESID 103 (L): 2.587 0.353 -1.593 -0.351 0.910 -0.155 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 80 Average Difference: -0.120 +/- 3.199 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 98 Average Difference: 0.057 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 86 Average Difference: -0.001 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 86 Average Difference: -0.309 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 76 Average Difference: -0.202 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 80 Average Difference: -0.188 +/- 0.652 ppm