For BMRB entry 25837: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 50 (L): N 121.638 121.638 123.414 -1.776 RESID 50 (L): HA 4.220 4.220 4.643 -0.423 RESID 50 (L): C 177.393 177.393 175.948 1.445 RESID 50 (L): CA 55.098 55.098 54.609 0.488 RESID 50 (L): CB 42.293 42.293 42.634 -0.341 RESID 50 (L): H 8.002 8.002 8.024 -0.022 RESID 51 (E): N 120.898 120.898 121.290 -0.392 RESID 51 (E): HA 4.104 4.104 4.177 -0.073 RESID 51 (E): C 175.840 175.840 176.221 -0.381 RESID 51 (E): CA 56.564 56.564 56.428 0.136 RESID 51 (E): CB 29.821 29.821 29.211 0.610 RESID 51 (E): H 8.544 8.544 8.043 0.501 RESID 52 (Y): N 118.796 118.796 120.454 -1.658 RESID 52 (Y): HA 4.452 4.452 4.099 0.353 RESID 52 (Y): C 174.723 174.723 173.857 0.866 RESID 52 (Y): CA 57.109 57.109 58.432 -1.323 RESID 52 (Y): CB 38.430 38.430 37.573 0.857 RESID 52 (Y): H 7.787 7.787 8.132 -0.345 RESID 53 (A): N 125.078 125.078 121.260 3.818 RESID 53 (A): HA 4.342 4.342 4.679 -0.337 RESID 53 (A): C 176.467 176.467 175.901 0.566 RESID 53 (A): CA 51.932 51.932 51.844 0.088 RESID 53 (A): CB 20.153 20.153 21.907 -1.754 RESID 53 (A): H 7.848 7.848 8.192 -0.344 RESID 54 (V): N 120.277 120.277 121.464 -1.187 RESID 54 (V): HA 4.448 4.448 4.473 -0.025 RESID 54 (V): C 175.867 175.867 174.873 0.994 RESID 54 (V): CA 61.333 61.333 60.739 0.594 RESID 54 (V): CB 33.990 33.990 32.767 1.223 RESID 54 (V): H 8.622 8.622 8.633 -0.011 RESID 55 (A): N 131.772 131.772 130.751 1.021 RESID 55 (A): HA 3.805 3.805 3.635 0.170 RESID 55 (A): C 175.758 175.758 176.999 -1.241 RESID 55 (A): CA 52.831 52.831 51.994 0.837 RESID 55 (A): CB 19.061 19.061 17.762 1.299 RESID 55 (A): H 8.973 8.973 8.726 0.247 RESID 56 (E): N 123.274 123.274 124.654 -1.380 RESID 56 (E): HA 4.243 4.243 4.324 -0.081 RESID 56 (E): C 176.058 176.058 176.772 -0.714 RESID 56 (E): CA 57.245 57.245 57.524 -0.279 RESID 56 (E): CB 32.059 32.059 30.515 1.544 RESID 56 (E): H 9.357 9.357 8.422 0.935 RESID 57 (S): N 108.822 108.822 111.180 -2.358 RESID 57 (S): HA 4.406 4.406 4.555 -0.149 RESID 57 (S): C 171.400 171.400 172.096 -0.696 RESID 57 (S): CA 57.463 57.463 57.282 0.181 RESID 57 (S): CB 64.855 64.855 65.842 -0.987 RESID 57 (S): H 7.646 7.646 7.950 -0.304 RESID 58 (V): N 121.411 121.411 120.650 0.761 RESID 58 (V): HA 4.441 4.441 4.515 -0.074 RESID 58 (V): C 175.731 175.731 175.194 0.537 RESID 58 (V): CA 61.133 61.133 61.557 -0.424 RESID 58 (V): CB 32.958 32.958 33.643 -0.685 RESID 58 (V): H 8.566 8.566 8.694 -0.128 RESID 59 (I): N 116.198 116.198 120.070 -3.872 RESID 59 (I): HA 4.642 4.642 4.781 -0.139 RESID 59 (I): C 175.568 175.568 175.017 0.551 RESID 59 (I): CA 60.514 60.514 59.994 0.520 RESID 59 (I): CB 39.527 39.527 39.604 -0.077 RESID 59 (I): H 8.840 8.840 8.446 0.394 RESID 60 (G): N 110.098 110.098 108.571 1.527 RESID 60 (G): C 170.392 170.392 172.050 -1.658 RESID 60 (G): CA 45.775 45.775 44.308 1.467 RESID 60 (G): H 6.985 6.985 7.223 -0.238 RESID 61 (K): N 121.033 121.033 122.009 -0.976 RESID 61 (K): HA 5.398 5.398 4.887 0.511 RESID 61 (K): C 173.879 173.879 175.247 -1.368 RESID 61 (K): CA 56.019 56.019 55.634 0.385 RESID 61 (K): CB 36.969 36.969 35.459 1.510 RESID 61 (K): H 8.677 8.677 8.679 -0.002 RESID 62 (R): N 124.198 124.198 126.963 -2.765 RESID 62 (R): HA 4.677 4.677 4.648 0.029 RESID 62 (R): C 172.626 172.626 174.357 -1.731 RESID 62 (R): CA 54.412 54.412 53.695 0.717 RESID 62 (R): CB 32.405 32.405 31.702 0.703 RESID 62 (R): H 9.334 9.334 9.123 0.211 RESID 63 (V): N 119.879 119.879 124.672 -4.793 RESID 63 (V): HA 4.328 4.328 4.111 0.217 RESID 63 (V): C 176.576 176.576 175.630 0.946 RESID 63 (V): CA 61.550 61.550 61.830 -0.280 RESID 63 (V): CB 32.198 32.198 32.514 -0.316 RESID 63 (V): H 8.093 8.093 8.548 -0.455 RESID 64 (G): N 113.318 113.318 115.110 -1.792 RESID 64 (G): C 174.669 174.669 174.359 0.310 RESID 64 (G): CA 44.277 44.277 44.452 -0.175 RESID 64 (G): H 9.036 9.036 8.201 0.835 RESID 65 (D): N 120.277 120.277 124.516 -4.239 RESID 65 (D): HA 4.212 4.212 4.478 -0.266 RESID 65 (D): C 176.576 176.576 176.467 0.109 RESID 65 (D): CA 56.508 56.508 56.250 0.258 RESID 65 (D): CB 40.080 40.080 41.332 -1.252 RESID 65 (D): H 8.676 8.676 8.632 0.044 RESID 66 (D): N 116.944 116.944 118.586 -1.642 RESID 66 (D): HA 4.361 4.361 4.609 -0.248 RESID 66 (D): C 177.502 177.502 176.491 1.011 RESID 66 (D): CA 53.703 53.703 53.796 -0.093 RESID 66 (D): CB 39.665 39.665 40.638 -0.973 RESID 66 (D): H 8.102 8.102 7.956 0.146 RESID 67 (G): N 108.288 108.288 106.743 1.545 RESID 67 (G): C 177.938 177.938 173.842 4.096 RESID 67 (G): CA 45.716 45.716 44.862 0.854 RESID 67 (G): H 8.268 8.268 7.785 0.483 RESID 68 (K): N 119.172 119.172 120.877 -1.705 RESID 68 (K): HA 4.427 4.427 4.493 -0.066 RESID 68 (K): C 175.786 175.786 176.434 -0.648 RESID 68 (K): CA 57.027 57.027 55.072 1.955 RESID 68 (K): CB 35.793 35.793 32.970 2.823 RESID 68 (K): H 8.483 8.483 7.759 0.724 RESID 69 (T): N 122.302 122.302 119.878 2.424 RESID 69 (T): HA 4.035 4.035 4.235 -0.200 RESID 69 (T): C 173.279 173.279 174.018 -0.739 RESID 69 (T): CA 64.029 64.029 63.112 0.916 RESID 69 (T): CB 68.428 68.428 69.302 -0.873 RESID 69 (T): H 9.858 9.858 8.432 1.426 RESID 70 (I): N 128.434 128.434 127.567 0.867 RESID 70 (I): HA 4.353 4.353 4.336 0.017 RESID 70 (I): C 174.805 174.805 175.281 -0.476 RESID 70 (I): CA 60.106 60.106 61.657 -1.551 RESID 70 (I): CB 37.453 37.453 37.666 -0.214 RESID 70 (I): H 8.371 8.371 8.468 -0.097 RESID 71 (E): N 125.034 125.034 126.657 -1.623 RESID 71 (E): HA 5.036 5.036 4.893 0.143 RESID 71 (E): C 174.315 174.315 175.374 -1.059 RESID 71 (E): CA 53.513 53.513 55.003 -1.490 RESID 71 (E): CB 34.341 34.341 32.975 1.366 RESID 71 (E): H 8.709 8.709 8.514 0.195 RESID 72 (Y): N 117.954 117.954 121.003 -3.049 RESID 72 (Y): HA 5.219 5.219 5.038 0.181 RESID 72 (Y): C 173.198 173.198 174.665 -1.467 RESID 72 (Y): CA 56.537 56.537 56.796 -0.259 RESID 72 (Y): CB 41.809 41.809 41.773 0.036 RESID 72 (Y): H 9.301 9.301 9.492 -0.191 RESID 73 (L): N 127.621 127.621 125.498 2.123 RESID 73 (L): HA 3.630 3.630 3.796 -0.166 RESID 73 (L): C 173.960 173.960 174.958 -0.998 RESID 73 (L): CA 52.913 52.913 53.846 -0.933 RESID 73 (L): CB 38.946 38.946 41.498 -2.551 RESID 73 (L): H 7.464 7.464 8.072 -0.608 RESID 74 (V): N 129.811 129.811 127.106 2.705 RESID 74 (V): HA 3.975 3.975 4.026 -0.051 RESID 74 (V): C 173.960 173.960 175.013 -1.053 RESID 74 (V): CA 62.013 62.013 62.057 -0.044 RESID 74 (V): CB 33.650 33.650 31.835 1.815 RESID 74 (V): H 9.114 9.114 8.066 1.048 RESID 75 (K): N 124.830 124.830 128.881 -4.051 RESID 75 (K): HA 4.314 4.314 4.534 -0.220 RESID 75 (K): C 175.105 175.105 175.491 -0.386 RESID 75 (K): CA 54.221 54.221 55.045 -0.824 RESID 75 (K): CB 33.511 33.511 33.085 0.426 RESID 75 (K): H 8.239 8.239 8.675 -0.436 RESID 76 (W): N 129.121 129.121 125.607 3.514 RESID 76 (W): HA 4.855 4.855 4.930 -0.075 RESID 76 (W): C 177.148 177.148 178.280 -1.132 RESID 76 (W): CA 55.856 55.856 57.164 -1.308 RESID 76 (W): CB 31.437 31.437 29.949 1.488 RESID 76 (W): H 9.097 9.097 8.379 0.718 RESID 77 (T): N 117.433 117.433 114.849 2.584 RESID 77 (T): HA 4.106 4.106 4.272 -0.166 RESID 77 (T): C 174.996 174.996 175.358 -0.362 RESID 77 (T): CA 64.410 64.410 63.652 0.758 RESID 77 (T): CB 69.516 69.516 68.749 0.767 RESID 77 (T): H 9.012 9.012 8.942 0.070 RESID 78 (D): N 119.514 119.514 121.890 -2.376 RESID 78 (D): HA 4.429 4.429 4.781 -0.352 RESID 78 (D): C 174.996 174.996 176.962 -1.966 RESID 78 (D): CA 54.957 54.957 54.565 0.392 RESID 78 (D): CB 40.082 40.082 40.054 0.028 RESID 78 (D): H 8.805 8.805 8.783 0.022 RESID 79 (M): N 115.174 115.174 118.213 -3.039 RESID 79 (M): HA 4.750 4.750 4.272 0.478 RESID 79 (M): C 175.350 175.350 177.369 -2.019 RESID 79 (M): CA 55.038 55.038 58.635 -3.597 RESID 79 (M): CB 34.134 34.134 31.734 2.400 RESID 79 (M): H 7.648 7.648 7.590 0.058 RESID 80 (S): N 110.575 110.575 116.499 -5.924 RESID 80 (S): HA 4.291 4.291 4.270 0.021 RESID 80 (S): C 174.342 174.342 174.970 -0.628 RESID 80 (S): CA 60.200 60.200 60.743 -0.543 RESID 80 (S): CB 63.500 63.500 62.965 0.535 RESID 80 (S): H 8.065 8.065 8.201 -0.136 RESID 81 (D): N 120.165 120.165 120.931 -0.766 RESID 81 (D): HA 4.699 4.699 4.772 -0.073 RESID 81 (D): C 175.568 175.568 174.668 0.900 RESID 81 (D): CA 54.303 54.303 53.692 0.611 RESID 81 (D): CB 41.186 41.186 41.729 -0.543 RESID 81 (D): H 8.101 8.101 7.990 0.111 RESID 82 (A): N 127.921 127.921 124.843 3.078 RESID 82 (A): HA 5.039 5.039 4.262 0.777 RESID 82 (A): C 177.584 177.584 176.609 0.975 RESID 82 (A): CA 51.905 51.905 53.360 -1.455 RESID 82 (A): CB 19.752 19.752 19.774 -0.022 RESID 82 (A): H 8.461 8.461 7.565 0.896 RESID 83 (T): N 111.593 111.593 116.846 -5.253 RESID 83 (T): HA 4.666 4.666 4.725 -0.059 RESID 83 (T): C 173.116 173.116 173.736 -0.620 RESID 83 (T): CA 59.588 59.588 60.023 -0.435 RESID 83 (T): CB 70.919 70.919 71.041 -0.122 RESID 83 (T): H 8.613 8.613 8.137 0.476 RESID 84 (W): N 123.175 123.175 127.648 -4.473 RESID 84 (W): HA 4.933 4.933 5.131 -0.198 RESID 84 (W): C 176.930 176.930 175.949 0.981 RESID 84 (W): CA 56.509 56.509 56.817 -0.308 RESID 84 (W): CB 29.570 29.570 29.447 0.123 RESID 84 (W): H 8.525 8.525 8.883 -0.358 RESID 85 (E): N 125.264 125.264 124.248 1.016 RESID 85 (E): HA 5.174 5.174 5.001 0.173 RESID 85 (E): CA 52.014 52.014 53.364 -1.350 RESID 85 (E): CB 32.336 32.336 31.822 0.514 RESID 85 (E): H 9.790 9.790 9.176 0.614 RESID 86 (P): HA 4.703 4.703 4.998 -0.295 RESID 86 (P): C 178.210 178.210 178.545 -0.335 RESID 86 (P): CA 62.676 62.676 62.853 -0.177 RESID 86 (P): CB 32.373 32.373 33.042 -0.669 RESID 87 (Q): N 118.980 118.980 124.357 -5.377 RESID 87 (Q): HA 4.080 4.080 4.027 0.053 RESID 87 (Q): C 176.385 176.385 177.361 -0.976 RESID 87 (Q): CA 59.642 59.642 59.501 0.141 RESID 87 (Q): CB 28.948 28.948 28.326 0.622 RESID 87 (Q): H 8.525 8.525 8.368 0.157 RESID 88 (D): N 116.080 116.080 116.450 -0.370 RESID 88 (D): HA 4.539 4.539 4.442 0.097 RESID 88 (D): C 176.303 176.303 177.050 -0.747 RESID 88 (D): CA 55.910 55.910 56.729 -0.819 RESID 88 (D): CB 39.942 39.942 40.271 -0.329 RESID 88 (D): H 8.632 8.632 8.663 -0.031 RESID 89 (N): N 116.500 116.500 115.715 0.785 RESID 89 (N): HA 5.008 5.008 4.813 0.195 RESID 89 (N): C 174.505 174.505 175.744 -1.239 RESID 89 (N): CA 52.368 52.368 53.804 -1.436 RESID 89 (N): CB 39.665 39.665 40.307 -0.642 RESID 89 (N): H 8.337 8.337 8.077 0.260 RESID 90 (V): N 119.615 119.615 121.283 -1.668 RESID 90 (V): HA 4.642 4.642 3.924 0.718 RESID 90 (V): C 174.451 174.451 175.347 -0.896 RESID 90 (V): CA 61.441 61.441 63.060 -1.619 RESID 90 (V): CB 33.304 33.304 32.417 0.887 RESID 90 (V): H 7.349 7.349 7.634 -0.285 RESID 91 (D): N 128.142 128.142 125.446 2.696 RESID 91 (D): HA 4.357 4.357 4.460 -0.103 RESID 91 (D): C 177.475 177.475 177.322 0.153 RESID 91 (D): CA 55.283 55.283 54.806 0.477 RESID 91 (D): CB 42.154 42.154 41.537 0.617 RESID 91 (D): H 8.512 8.512 8.384 0.128 RESID 92 (S): N 122.911 122.911 122.232 0.679 RESID 92 (S): HA 3.903 3.903 4.160 -0.257 RESID 92 (S): C 176.603 176.603 176.469 0.134 RESID 92 (S): CA 61.686 61.686 61.252 0.434 RESID 92 (S): CB 62.551 62.551 63.090 -0.539 RESID 92 (S): H 8.854 8.854 8.701 0.153 RESID 93 (T): N 118.505 118.505 120.416 -1.911 RESID 93 (T): HA 3.938 3.938 4.042 -0.104 RESID 93 (T): C 176.521 176.521 176.414 0.107 RESID 93 (T): CA 66.072 66.072 65.951 0.120 RESID 93 (T): CB 68.129 68.129 68.568 -0.439 RESID 93 (T): H 8.580 8.580 7.495 1.085 RESID 94 (L): N 120.120 120.120 121.568 -1.448 RESID 94 (L): HA 4.044 4.044 3.919 0.125 RESID 94 (L): C 180.362 180.362 178.594 1.768 RESID 94 (L): CA 57.213 57.213 57.508 -0.295 RESID 94 (L): CB 41.687 41.687 41.445 0.242 RESID 94 (L): H 7.415 7.415 7.980 -0.565 RESID 95 (V): N 120.455 120.455 119.549 0.906 RESID 95 (V): HA 3.098 3.098 3.175 -0.077 RESID 95 (V): C 177.338 177.338 177.767 -0.429 RESID 95 (V): CA 66.726 66.726 66.757 -0.031 RESID 95 (V): CB 31.368 31.368 31.422 -0.054 RESID 95 (V): H 7.151 7.151 7.968 -0.817 RESID 96 (L): N 120.561 120.561 118.433 2.128 RESID 96 (L): HA 4.055 4.055 4.035 0.020 RESID 96 (L): C 179.245 179.245 179.321 -0.076 RESID 96 (L): CA 58.060 58.060 57.725 0.335 RESID 96 (L): CB 41.330 41.330 41.404 -0.073 RESID 96 (L): H 7.900 7.900 8.067 -0.167 RESID 97 (L): N 118.021 118.021 117.212 0.809 RESID 97 (L): HA 4.045 4.045 3.981 0.064 RESID 97 (L): C 179.409 179.409 178.525 0.884 RESID 97 (L): CA 57.648 57.648 57.318 0.330 RESID 97 (L): CB 41.670 41.670 41.545 0.125 RESID 97 (L): H 7.610 7.610 7.606 0.004 RESID 98 (Y): N 120.085 120.085 119.336 0.749 RESID 98 (Y): HA 4.291 4.291 4.176 0.115 RESID 98 (Y): C 177.910 177.910 177.733 0.177 RESID 98 (Y): CA 60.678 60.678 61.033 -0.355 RESID 98 (Y): CB 37.798 37.798 39.423 -1.625 RESID 98 (Y): H 7.486 7.486 7.580 -0.094 RESID 99 (Q): N 119.291 119.291 117.647 1.644 RESID 99 (Q): HA 3.768 3.768 3.925 -0.157 RESID 99 (Q): C 178.210 178.210 178.885 -0.675 RESID 99 (Q): CA 58.090 58.090 59.028 -0.938 RESID 99 (Q): CB 28.395 28.395 28.560 -0.165 RESID 99 (Q): H 8.486 8.486 8.719 -0.233 RESID 100 (Q): N 116.903 116.903 115.442 1.461 RESID 100 (Q): HA 4.119 4.119 4.151 -0.032 RESID 100 (Q): C 176.603 176.603 176.958 -0.355 RESID 100 (Q): CA 57.163 57.163 56.908 0.255 RESID 100 (Q): CB 28.533 28.533 28.151 0.382 RESID 100 (Q): H 8.028 8.028 7.927 0.101 RESID 101 (Q): N 117.138 117.138 116.371 0.767 RESID 101 (Q): HA 4.256 4.256 4.147 0.109 RESID 101 (Q): C 175.786 175.786 176.199 -0.413 RESID 101 (Q): CA 55.719 55.719 55.963 -0.244 RESID 101 (Q): CB 28.965 28.965 28.881 0.084 RESID 101 (Q): H 7.518 7.518 7.355 0.163 RESID 102 (Q): N 120.384 120.384 119.845 0.539 RESID 102 (Q): HA 4.440 4.440 4.450 -0.010 RESID 102 (Q): CA 53.431 53.431 53.125 0.306 RESID 102 (Q): CB 27.980 27.980 28.329 -0.349 RESID 102 (Q): H 7.689 7.689 7.310 0.379 RESID 103 (P): HA 4.392 4.392 4.367 0.025 RESID 103 (P): C 176.875 176.875 175.557 1.318 RESID 103 (P): CA 63.110 63.110 63.254 -0.144 RESID 103 (P): CB 31.883 31.883 30.777 1.106 RESID 104 (M): N 120.498 120.498 123.151 -2.653 RESID 104 (M): HA 4.429 4.429 4.490 -0.061 RESID 104 (M): C 175.786 175.786 175.581 0.205 RESID 104 (M): CA 55.365 55.365 55.465 -0.100 RESID 104 (M): CB 32.682 32.682 33.773 -1.091 RESID 104 (M): H 8.461 8.461 7.861 0.600 RESID 105 (N): N 120.052 120.052 122.727 -2.675 RESID 105 (N): HA 4.723 4.723 4.540 0.183 RESID 105 (N): C 173.933 173.933 174.754 -0.821 RESID 105 (N): CA 53.322 53.322 53.566 -0.244 RESID 105 (N): CB 38.974 38.974 37.922 1.052 RESID 105 (N): H 8.439 8.439 8.815 -0.376 N HA C CA CB H RESID 51 (E): -0.392 -0.073 -0.381 0.136 0.610 0.501 RESID 52 (Y): -1.658 0.353 0.866 -1.323 0.857 -0.345 RESID 53 (A): 3.818 -0.337 0.566 0.088 -1.754 -0.344 RESID 54 (V): -1.187 -0.025 0.994 0.594 1.223 -0.011 RESID 55 (A): 1.021 0.170 -1.241 0.837 1.299 0.247 RESID 56 (E): -1.380 -0.081 -0.714 -0.279 1.544 0.935 RESID 57 (S): -2.358 -0.149 -0.696 0.181 -0.987 -0.304 RESID 58 (V): 0.761 -0.074 0.537 -0.424 -0.685 -0.128 RESID 59 (I): -3.872 -0.139 0.551 0.520 -0.077 0.394 RESID 60 (G): 1.527 ----- -1.658 1.467 ----- -0.238 RESID 61 (K): -0.976 0.511 -1.368 0.385 1.510 -0.002 RESID 62 (R): -2.765 0.029 -1.731 0.717 0.703 0.211 RESID 63 (V): -4.793 0.217 0.946 -0.280 -0.316 -0.455 RESID 64 (G): -1.792 ----- 0.310 -0.175 ----- 0.835 RESID 65 (D): -4.239 -0.266 0.109 0.258 -1.252 0.044 RESID 66 (D): -1.642 -0.248 1.011 -0.093 -0.973 0.146 RESID 67 (G): 1.545 ----- 4.096 0.854 ----- 0.483 RESID 68 (K): -1.705 -0.066 -0.648 1.955 2.823 0.724 RESID 69 (T): 2.424 -0.200 -0.739 0.916 -0.873 1.426 RESID 70 (I): 0.867 0.017 -0.476 -1.551 -0.214 -0.097 RESID 71 (E): -1.623 0.143 -1.059 -1.490 1.366 0.195 RESID 72 (Y): -3.049 0.181 -1.467 -0.259 0.036 -0.191 RESID 73 (L): 2.123 -0.166 -0.998 -0.933 -2.551 -0.608 RESID 74 (V): 2.705 -0.051 -1.053 -0.044 1.815 1.048 RESID 75 (K): -4.051 -0.220 -0.386 -0.824 0.426 -0.436 RESID 76 (W): 3.514 -0.075 -1.132 -1.308 1.488 0.718 RESID 77 (T): 2.584 -0.166 -0.362 0.758 0.767 0.070 RESID 78 (D): -2.376 -0.352 -1.966 0.392 0.028 0.022 RESID 79 (M): -3.039 0.478 -2.019 -3.597 2.400 0.058 RESID 80 (S): -5.924 0.021 -0.628 -0.543 0.535 -0.136 RESID 81 (D): -0.766 -0.073 0.900 0.611 -0.543 0.111 RESID 82 (A): 3.078 0.777 0.975 -1.455 -0.022 0.896 RESID 83 (T): -5.253 -0.059 -0.620 -0.435 -0.122 0.476 RESID 84 (W): -4.473 -0.198 0.981 -0.308 0.123 -0.358 RESID 85 (E): 1.016 0.173 ----- -1.350 0.514 0.614 RESID 86 (P): ----- -0.295 -0.335 -0.177 -0.669 ----- RESID 87 (Q): -5.377 0.053 -0.976 0.141 0.622 0.157 RESID 88 (D): -0.370 0.097 -0.747 -0.819 -0.329 -0.031 RESID 89 (N): 0.785 0.195 -1.239 -1.436 -0.642 0.260 RESID 90 (V): -1.668 0.718 -0.896 -1.619 0.887 -0.285 RESID 91 (D): 2.696 -0.103 0.153 0.477 0.617 0.128 RESID 92 (S): 0.679 -0.257 0.134 0.434 -0.539 0.153 RESID 93 (T): -1.911 -0.104 0.107 0.120 -0.439 1.085 RESID 94 (L): -1.448 0.125 1.768 -0.295 0.242 -0.565 RESID 95 (V): 0.906 -0.077 -0.429 -0.031 -0.054 -0.817 RESID 96 (L): 2.128 0.020 -0.076 0.335 -0.073 -0.167 RESID 97 (L): 0.809 0.064 0.884 0.330 0.125 0.004 RESID 98 (Y): 0.749 0.115 0.177 -0.355 -1.625 -0.094 RESID 99 (Q): 1.644 -0.157 -0.675 -0.938 -0.165 -0.233 RESID 100 (Q): 1.461 -0.032 -0.355 0.255 0.382 0.101 RESID 101 (Q): 0.767 0.109 -0.413 -0.244 0.084 0.163 RESID 102 (Q): 0.539 -0.010 ----- 0.306 -0.349 0.379 RESID 103 (P): ----- 0.025 1.318 -0.144 1.106 ----- RESID 104 (M): -2.653 -0.061 0.205 -0.100 -1.091 0.600 RESID 105 (N): -2.675 0.183 -0.821 -0.244 1.052 -0.376 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 54 Average Difference: 0.686 +/- 2.498 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 59 Average Difference: 0.007 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 54 Average Difference: 0.172 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 56 Average Difference: 0.170 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 53 Average Difference: -0.160 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 54 Average Difference: -0.129 +/- 0.468 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 50 (L): N 121.638 121.638 124.309 -2.671 RESID 50 (L): HA 4.220 4.220 4.478 -0.258 RESID 50 (L): C 177.393 177.393 176.290 1.103 RESID 50 (L): CA 55.098 55.098 54.170 0.928 RESID 50 (L): CB 42.293 42.293 41.539 0.754 RESID 50 (L): H 8.002 8.002 8.084 -0.082 RESID 51 (E): N 120.898 120.898 119.872 1.026 RESID 51 (E): HA 4.104 4.104 4.129 -0.025 RESID 51 (E): C 175.840 175.840 176.704 -0.864 RESID 51 (E): CA 56.564 56.564 57.220 -0.656 RESID 51 (E): CB 29.821 29.821 29.440 0.381 RESID 51 (E): H 8.544 8.544 7.820 0.724 RESID 52 (Y): N 118.796 118.796 119.520 -0.724 RESID 52 (Y): HA 4.452 4.452 4.496 -0.044 RESID 52 (Y): C 174.723 174.723 175.309 -0.586 RESID 52 (Y): CA 57.109 57.109 57.041 0.068 RESID 52 (Y): CB 38.430 38.430 39.319 -0.889 RESID 52 (Y): H 7.787 7.787 7.540 0.247 RESID 53 (A): N 125.078 125.078 121.070 4.008 RESID 53 (A): HA 4.342 4.342 4.450 -0.108 RESID 53 (A): C 176.467 176.467 176.663 -0.196 RESID 53 (A): CA 51.932 51.932 52.493 -0.561 RESID 53 (A): CB 20.153 20.153 18.326 1.827 RESID 53 (A): H 7.848 7.848 8.443 -0.595 RESID 54 (V): N 120.277 120.277 122.762 -2.485 RESID 54 (V): HA 4.448 4.448 4.394 0.054 RESID 54 (V): C 175.867 175.867 175.553 0.314 RESID 54 (V): CA 61.333 61.333 61.697 -0.364 RESID 54 (V): CB 33.990 33.990 32.894 1.096 RESID 54 (V): H 8.622 8.622 8.391 0.231 RESID 55 (A): N 131.772 131.772 131.868 -0.096 RESID 55 (A): HA 3.805 3.805 3.653 0.152 RESID 55 (A): C 175.758 175.758 176.978 -1.220 RESID 55 (A): CA 52.831 52.831 53.005 -0.174 RESID 55 (A): CB 19.061 19.061 17.927 1.134 RESID 55 (A): H 8.973 8.973 8.869 0.104 RESID 56 (E): N 123.274 123.274 125.058 -1.784 RESID 56 (E): HA 4.243 4.243 4.301 -0.058 RESID 56 (E): C 176.058 176.058 176.759 -0.701 RESID 56 (E): CA 57.245 57.245 58.021 -0.776 RESID 56 (E): CB 32.059 32.059 30.717 1.342 RESID 56 (E): H 9.357 9.357 8.641 0.716 RESID 57 (S): N 108.822 108.822 110.787 -1.965 RESID 57 (S): HA 4.406 4.406 4.548 -0.142 RESID 57 (S): C 171.400 171.400 172.151 -0.751 RESID 57 (S): CA 57.463 57.463 57.250 0.213 RESID 57 (S): CB 64.855 64.855 66.676 -1.821 RESID 57 (S): H 7.646 7.646 7.894 -0.248 RESID 58 (V): N 121.411 121.411 120.928 0.483 RESID 58 (V): HA 4.441 4.441 4.431 0.010 RESID 58 (V): C 175.731 175.731 175.113 0.618 RESID 58 (V): CA 61.133 61.133 61.447 -0.314 RESID 58 (V): CB 32.958 32.958 33.603 -0.645 RESID 58 (V): H 8.566 8.566 8.587 -0.021 RESID 59 (I): N 116.198 116.198 119.392 -3.194 RESID 59 (I): HA 4.642 4.642 4.781 -0.139 RESID 59 (I): C 175.568 175.568 175.021 0.547 RESID 59 (I): CA 60.514 60.514 60.080 0.434 RESID 59 (I): CB 39.527 39.527 39.884 -0.357 RESID 59 (I): H 8.840 8.840 8.521 0.319 RESID 60 (G): N 110.098 110.098 108.754 1.344 RESID 60 (G): C 170.392 170.392 171.997 -1.605 RESID 60 (G): CA 45.775 45.775 44.352 1.423 RESID 60 (G): H 6.985 6.985 7.299 -0.314 RESID 61 (K): N 121.033 121.033 122.049 -1.016 RESID 61 (K): HA 5.398 5.398 4.849 0.549 RESID 61 (K): C 173.879 173.879 175.234 -1.355 RESID 61 (K): CA 56.019 56.019 55.603 0.416 RESID 61 (K): CB 36.969 36.969 35.704 1.265 RESID 61 (K): H 8.677 8.677 8.702 -0.025 RESID 62 (R): N 124.198 124.198 126.111 -1.913 RESID 62 (R): HA 4.677 4.677 4.646 0.031 RESID 62 (R): C 172.626 172.626 174.281 -1.655 RESID 62 (R): CA 54.412 54.412 53.676 0.736 RESID 62 (R): CB 32.405 32.405 31.859 0.546 RESID 62 (R): H 9.334 9.334 8.986 0.348 RESID 63 (V): N 119.879 119.879 124.772 -4.893 RESID 63 (V): HA 4.328 4.328 4.137 0.191 RESID 63 (V): C 176.576 176.576 176.026 0.550 RESID 63 (V): CA 61.550 61.550 61.206 0.344 RESID 63 (V): CB 32.198 32.198 32.091 0.107 RESID 63 (V): H 8.093 8.093 8.523 -0.430 RESID 64 (G): N 113.318 113.318 115.825 -2.507 RESID 64 (G): C 174.669 174.669 175.499 -0.830 RESID 64 (G): CA 44.277 44.277 44.955 -0.677 RESID 64 (G): H 9.036 9.036 8.093 0.943 RESID 65 (D): N 120.277 120.277 124.229 -3.952 RESID 65 (D): HA 4.212 4.212 4.412 -0.200 RESID 65 (D): C 176.576 176.576 177.186 -0.610 RESID 65 (D): CA 56.508 56.508 56.425 0.083 RESID 65 (D): CB 40.080 40.080 41.095 -1.015 RESID 65 (D): H 8.676 8.676 8.578 0.098 RESID 66 (D): N 116.944 116.944 117.221 -0.277 RESID 66 (D): HA 4.361 4.361 4.653 -0.292 RESID 66 (D): C 177.502 177.502 175.839 1.663 RESID 66 (D): CA 53.703 53.703 53.247 0.456 RESID 66 (D): CB 39.665 39.665 40.903 -1.238 RESID 66 (D): H 8.102 8.102 8.226 -0.124 RESID 67 (G): N 108.288 108.288 107.599 0.689 RESID 67 (G): C 177.938 177.938 173.913 4.025 RESID 67 (G): CA 45.716 45.716 44.715 1.001 RESID 67 (G): H 8.268 8.268 7.438 0.830 RESID 68 (K): N 119.172 119.172 120.906 -1.734 RESID 68 (K): HA 4.427 4.427 4.296 0.131 RESID 68 (K): C 175.786 175.786 176.552 -0.766 RESID 68 (K): CA 57.027 57.027 56.025 1.002 RESID 68 (K): CB 35.793 35.793 33.289 2.504 RESID 68 (K): H 8.483 8.483 7.905 0.578 RESID 69 (T): N 122.302 122.302 119.454 2.848 RESID 69 (T): HA 4.035 4.035 4.156 -0.121 RESID 69 (T): C 173.279 173.279 174.341 -1.062 RESID 69 (T): CA 64.029 64.029 63.991 0.038 RESID 69 (T): CB 68.428 68.428 69.123 -0.695 RESID 69 (T): H 9.858 9.858 8.306 1.552 RESID 70 (I): N 128.434 128.434 128.632 -0.198 RESID 70 (I): HA 4.353 4.353 4.364 -0.011 RESID 70 (I): C 174.805 174.805 175.378 -0.573 RESID 70 (I): CA 60.106 60.106 61.477 -1.371 RESID 70 (I): CB 37.453 37.453 37.554 -0.101 RESID 70 (I): H 8.371 8.371 8.512 -0.141 RESID 71 (E): N 125.034 125.034 126.414 -1.380 RESID 71 (E): HA 5.036 5.036 4.945 0.091 RESID 71 (E): C 174.315 174.315 175.280 -0.965 RESID 71 (E): CA 53.513 53.513 54.780 -1.267 RESID 71 (E): CB 34.341 34.341 33.222 1.119 RESID 71 (E): H 8.709 8.709 8.516 0.193 RESID 72 (Y): N 117.954 117.954 119.801 -1.847 RESID 72 (Y): HA 5.219 5.219 5.021 0.198 RESID 72 (Y): C 173.198 173.198 174.731 -1.533 RESID 72 (Y): CA 56.537 56.537 56.842 -0.305 RESID 72 (Y): CB 41.809 41.809 41.977 -0.168 RESID 72 (Y): H 9.301 9.301 9.462 -0.161 RESID 73 (L): N 127.621 127.621 125.262 2.359 RESID 73 (L): HA 3.630 3.630 3.878 -0.248 RESID 73 (L): C 173.960 173.960 174.975 -1.015 RESID 73 (L): CA 52.913 52.913 53.983 -1.070 RESID 73 (L): CB 38.946 38.946 41.471 -2.525 RESID 73 (L): H 7.464 7.464 8.110 -0.646 RESID 74 (V): N 129.811 129.811 127.249 2.562 RESID 74 (V): HA 3.975 3.975 4.034 -0.059 RESID 74 (V): C 173.960 173.960 175.062 -1.102 RESID 74 (V): CA 62.013 62.013 61.680 0.333 RESID 74 (V): CB 33.650 33.650 32.345 1.305 RESID 74 (V): H 9.114 9.114 8.559 0.555 RESID 75 (K): N 124.830 124.830 128.432 -3.602 RESID 75 (K): HA 4.314 4.314 4.491 -0.177 RESID 75 (K): C 175.105 175.105 175.735 -0.630 RESID 75 (K): CA 54.221 54.221 54.671 -0.450 RESID 75 (K): CB 33.511 33.511 31.784 1.727 RESID 75 (K): H 8.239 8.239 8.622 -0.383 RESID 76 (W): N 129.121 129.121 125.769 3.352 RESID 76 (W): HA 4.855 4.855 4.865 -0.010 RESID 76 (W): C 177.148 177.148 178.139 -0.991 RESID 76 (W): CA 55.856 55.856 57.249 -1.393 RESID 76 (W): CB 31.437 31.437 30.096 1.341 RESID 76 (W): H 9.097 9.097 8.350 0.747 RESID 77 (T): N 117.433 117.433 115.525 1.908 RESID 77 (T): HA 4.106 4.106 4.205 -0.099 RESID 77 (T): C 174.996 174.996 175.161 -0.165 RESID 77 (T): CA 64.410 64.410 64.292 0.118 RESID 77 (T): CB 69.516 69.516 68.671 0.845 RESID 77 (T): H 9.012 9.012 8.796 0.216 RESID 78 (D): N 119.514 119.514 121.958 -2.444 RESID 78 (D): HA 4.429 4.429 4.815 -0.386 RESID 78 (D): C 174.996 174.996 176.921 -1.925 RESID 78 (D): CA 54.957 54.957 54.881 0.076 RESID 78 (D): CB 40.082 40.082 39.995 0.087 RESID 78 (D): H 8.805 8.805 8.802 0.003 RESID 79 (M): N 115.174 115.174 117.716 -2.542 RESID 79 (M): HA 4.750 4.750 4.302 0.448 RESID 79 (M): C 175.350 175.350 177.257 -1.907 RESID 79 (M): CA 55.038 55.038 58.300 -3.262 RESID 79 (M): CB 34.134 34.134 31.695 2.438 RESID 79 (M): H 7.648 7.648 7.561 0.087 RESID 80 (S): N 110.575 110.575 116.344 -5.769 RESID 80 (S): HA 4.291 4.291 4.276 0.015 RESID 80 (S): C 174.342 174.342 174.905 -0.563 RESID 80 (S): CA 60.200 60.200 60.679 -0.479 RESID 80 (S): CB 63.500 63.500 62.899 0.601 RESID 80 (S): H 8.065 8.065 8.162 -0.097 RESID 81 (D): N 120.165 120.165 121.452 -1.287 RESID 81 (D): HA 4.699 4.699 4.786 -0.087 RESID 81 (D): C 175.568 175.568 174.652 0.916 RESID 81 (D): CA 54.303 54.303 53.594 0.709 RESID 81 (D): CB 41.186 41.186 41.039 0.147 RESID 81 (D): H 8.101 8.101 7.895 0.206 RESID 82 (A): N 127.921 127.921 123.086 4.835 RESID 82 (A): HA 5.039 5.039 4.385 0.654 RESID 82 (A): C 177.584 177.584 177.086 0.498 RESID 82 (A): CA 51.905 51.905 53.197 -1.292 RESID 82 (A): CB 19.752 19.752 19.309 0.443 RESID 82 (A): H 8.461 8.461 7.477 0.984 RESID 83 (T): N 111.593 111.593 117.568 -5.975 RESID 83 (T): HA 4.666 4.666 4.730 -0.064 RESID 83 (T): C 173.116 173.116 173.738 -0.622 RESID 83 (T): CA 59.588 59.588 59.791 -0.203 RESID 83 (T): CB 70.919 70.919 71.135 -0.216 RESID 83 (T): H 8.613 8.613 7.970 0.643 RESID 84 (W): N 123.175 123.175 127.468 -4.293 RESID 84 (W): HA 4.933 4.933 5.118 -0.185 RESID 84 (W): C 176.930 176.930 175.928 1.002 RESID 84 (W): CA 56.509 56.509 56.776 -0.267 RESID 84 (W): CB 29.570 29.570 29.368 0.202 RESID 84 (W): H 8.525 8.525 8.895 -0.370 RESID 85 (E): N 125.264 125.264 123.912 1.352 RESID 85 (E): HA 5.174 5.174 5.035 0.139 RESID 85 (E): CA 52.014 52.014 53.169 -1.155 RESID 85 (E): CB 32.336 32.336 31.861 0.475 RESID 85 (E): H 9.790 9.790 9.312 0.478 RESID 86 (P): HA 4.703 4.703 4.808 -0.105 RESID 86 (P): C 178.210 178.210 178.312 -0.102 RESID 86 (P): CA 62.676 62.676 62.931 -0.256 RESID 86 (P): CB 32.373 32.373 33.042 -0.669 RESID 87 (Q): N 118.980 118.980 124.122 -5.142 RESID 87 (Q): HA 4.080 4.080 3.961 0.119 RESID 87 (Q): C 176.385 176.385 176.757 -0.372 RESID 87 (Q): CA 59.642 59.642 59.998 -0.356 RESID 87 (Q): CB 28.948 28.948 28.543 0.405 RESID 87 (Q): H 8.525 8.525 8.359 0.166 RESID 88 (D): N 116.080 116.080 115.352 0.728 RESID 88 (D): HA 4.539 4.539 4.501 0.038 RESID 88 (D): C 176.303 176.303 177.054 -0.751 RESID 88 (D): CA 55.910 55.910 56.186 -0.276 RESID 88 (D): CB 39.942 39.942 40.431 -0.489 RESID 88 (D): H 8.632 8.632 8.613 0.019 RESID 89 (N): N 116.500 116.500 116.569 -0.069 RESID 89 (N): HA 5.008 5.008 4.763 0.245 RESID 89 (N): C 174.505 174.505 175.972 -1.467 RESID 89 (N): CA 52.368 52.368 54.129 -1.761 RESID 89 (N): CB 39.665 39.665 40.013 -0.348 RESID 89 (N): H 8.337 8.337 8.040 0.297 RESID 90 (V): N 119.615 119.615 121.314 -1.699 RESID 90 (V): HA 4.642 4.642 3.892 0.750 RESID 90 (V): C 174.451 174.451 175.264 -0.813 RESID 90 (V): CA 61.441 61.441 62.837 -1.396 RESID 90 (V): CB 33.304 33.304 32.309 0.995 RESID 90 (V): H 7.349 7.349 7.668 -0.319 RESID 91 (D): N 128.142 128.142 124.845 3.297 RESID 91 (D): HA 4.357 4.357 4.476 -0.119 RESID 91 (D): C 177.475 177.475 177.174 0.301 RESID 91 (D): CA 55.283 55.283 54.694 0.589 RESID 91 (D): CB 42.154 42.154 41.879 0.275 RESID 91 (D): H 8.512 8.512 8.273 0.239 RESID 92 (S): N 122.911 122.911 122.876 0.035 RESID 92 (S): HA 3.903 3.903 4.133 -0.230 RESID 92 (S): C 176.603 176.603 176.024 0.579 RESID 92 (S): CA 61.686 61.686 61.841 -0.155 RESID 92 (S): CB 62.551 62.551 62.781 -0.230 RESID 92 (S): H 8.854 8.854 8.678 0.176 RESID 93 (T): N 118.505 118.505 119.789 -1.284 RESID 93 (T): HA 3.938 3.938 4.085 -0.147 RESID 93 (T): C 176.521 176.521 176.712 -0.191 RESID 93 (T): CA 66.072 66.072 65.610 0.462 RESID 93 (T): CB 68.129 68.129 68.432 -0.303 RESID 93 (T): H 8.580 8.580 8.064 0.516 RESID 94 (L): N 120.120 120.120 121.473 -1.353 RESID 94 (L): HA 4.044 4.044 3.908 0.136 RESID 94 (L): C 180.362 180.362 178.884 1.478 RESID 94 (L): CA 57.213 57.213 57.802 -0.589 RESID 94 (L): CB 41.687 41.687 41.227 0.460 RESID 94 (L): H 7.415 7.415 8.476 -1.061 RESID 95 (V): N 120.455 120.455 118.929 1.526 RESID 95 (V): HA 3.098 3.098 3.302 -0.204 RESID 95 (V): C 177.338 177.338 177.760 -0.422 RESID 95 (V): CA 66.726 66.726 67.002 -0.276 RESID 95 (V): CB 31.368 31.368 31.172 0.195 RESID 95 (V): H 7.151 7.151 7.955 -0.804 RESID 96 (L): N 120.561 120.561 119.771 0.790 RESID 96 (L): HA 4.055 4.055 3.990 0.065 RESID 96 (L): C 179.245 179.245 178.000 1.245 RESID 96 (L): CA 58.060 58.060 57.951 0.109 RESID 96 (L): CB 41.330 41.330 41.724 -0.394 RESID 96 (L): H 7.900 7.900 8.040 -0.140 RESID 97 (L): N 118.021 118.021 117.513 0.508 RESID 97 (L): HA 4.045 4.045 4.028 0.017 RESID 97 (L): C 179.409 179.409 177.968 1.441 RESID 97 (L): CA 57.648 57.648 57.313 0.335 RESID 97 (L): CB 41.670 41.670 41.584 0.086 RESID 97 (L): H 7.610 7.610 7.554 0.056 RESID 98 (Y): N 120.085 120.085 119.904 0.181 RESID 98 (Y): HA 4.291 4.291 4.279 0.012 RESID 98 (Y): C 177.910 177.910 178.084 -0.174 RESID 98 (Y): CA 60.678 60.678 61.484 -0.806 RESID 98 (Y): CB 37.798 37.798 39.794 -1.996 RESID 98 (Y): H 7.486 7.486 7.711 -0.225 RESID 99 (Q): N 119.291 119.291 118.301 0.990 RESID 99 (Q): HA 3.768 3.768 4.048 -0.280 RESID 99 (Q): C 178.210 178.210 178.391 -0.181 RESID 99 (Q): CA 58.090 58.090 59.012 -0.922 RESID 99 (Q): CB 28.395 28.395 28.677 -0.281 RESID 99 (Q): H 8.486 8.486 8.928 -0.442 RESID 100 (Q): N 116.903 116.903 117.116 -0.213 RESID 100 (Q): HA 4.119 4.119 4.103 0.016 RESID 100 (Q): C 176.603 176.603 176.787 -0.184 RESID 100 (Q): CA 57.163 57.163 57.941 -0.778 RESID 100 (Q): CB 28.533 28.533 28.284 0.249 RESID 100 (Q): H 8.028 8.028 7.897 0.131 RESID 101 (Q): N 117.138 117.138 116.923 0.215 RESID 101 (Q): HA 4.256 4.256 4.360 -0.104 RESID 101 (Q): C 175.786 175.786 175.990 -0.204 RESID 101 (Q): CA 55.719 55.719 55.149 0.570 RESID 101 (Q): CB 28.965 28.965 29.003 -0.038 RESID 101 (Q): H 7.518 7.518 7.491 0.027 RESID 102 (Q): N 120.384 120.384 120.293 0.091 RESID 102 (Q): HA 4.440 4.440 4.566 -0.126 RESID 102 (Q): CA 53.431 53.431 52.977 0.454 RESID 102 (Q): CB 27.980 27.980 28.259 -0.279 RESID 102 (Q): H 7.689 7.689 7.427 0.262 RESID 103 (P): HA 4.392 4.392 4.450 -0.058 RESID 103 (P): C 176.875 176.875 176.111 0.764 RESID 103 (P): CA 63.110 63.110 63.471 -0.360 RESID 103 (P): CB 31.883 31.883 31.196 0.687 RESID 104 (M): N 120.498 120.498 124.905 -4.407 RESID 104 (M): HA 4.429 4.429 4.233 0.196 RESID 104 (M): C 175.786 175.786 176.558 -0.772 RESID 104 (M): CA 55.365 55.365 57.485 -2.120 RESID 104 (M): CB 32.682 32.682 33.066 -0.384 RESID 104 (M): H 8.461 8.461 8.573 -0.112 RESID 105 (N): N 120.052 120.052 116.449 3.603 RESID 105 (N): HA 4.723 4.723 4.688 0.035 RESID 105 (N): C 173.933 173.933 174.374 -0.441 RESID 105 (N): CA 53.322 53.322 53.770 -0.448 RESID 105 (N): CB 38.974 38.974 38.935 0.039 RESID 105 (N): H 8.439 8.439 8.236 0.203 N HA C CA CB H RESID 51 (E): 1.026 -0.025 -0.864 -0.656 0.381 0.724 RESID 52 (Y): -0.724 -0.044 -0.586 0.068 -0.889 0.247 RESID 53 (A): 4.008 -0.108 -0.196 -0.561 1.827 -0.595 RESID 54 (V): -2.485 0.054 0.314 -0.364 1.096 0.231 RESID 55 (A): -0.096 0.152 -1.220 -0.174 1.134 0.104 RESID 56 (E): -1.784 -0.058 -0.701 -0.776 1.342 0.716 RESID 57 (S): -1.965 -0.142 -0.751 0.213 -1.821 -0.248 RESID 58 (V): 0.483 0.010 0.618 -0.314 -0.645 -0.021 RESID 59 (I): -3.194 -0.139 0.547 0.434 -0.357 0.319 RESID 60 (G): 1.344 ----- -1.605 1.423 ----- -0.314 RESID 61 (K): -1.016 0.549 -1.355 0.416 1.265 -0.025 RESID 62 (R): -1.913 0.031 -1.655 0.736 0.546 0.348 RESID 63 (V): -4.893 0.191 0.550 0.344 0.107 -0.430 RESID 64 (G): -2.507 ----- -0.830 -0.677 ----- 0.943 RESID 65 (D): -3.952 -0.200 -0.610 0.083 -1.015 0.098 RESID 66 (D): -0.277 -0.292 1.663 0.456 -1.238 -0.124 RESID 67 (G): 0.689 ----- 4.025 1.001 ----- 0.830 RESID 68 (K): -1.734 0.131 -0.766 1.002 2.504 0.578 RESID 69 (T): 2.848 -0.121 -1.062 0.038 -0.695 1.552 RESID 70 (I): -0.198 -0.011 -0.573 -1.371 -0.101 -0.141 RESID 71 (E): -1.380 0.091 -0.965 -1.267 1.119 0.193 RESID 72 (Y): -1.847 0.198 -1.533 -0.305 -0.168 -0.161 RESID 73 (L): 2.359 -0.248 -1.015 -1.070 -2.525 -0.646 RESID 74 (V): 2.562 -0.059 -1.102 0.333 1.305 0.555 RESID 75 (K): -3.602 -0.177 -0.630 -0.450 1.727 -0.383 RESID 76 (W): 3.352 -0.010 -0.991 -1.393 1.341 0.747 RESID 77 (T): 1.908 -0.099 -0.165 0.118 0.845 0.216 RESID 78 (D): -2.444 -0.386 -1.925 0.076 0.087 0.003 RESID 79 (M): -2.542 0.448 -1.907 -3.262 2.438 0.087 RESID 80 (S): -5.769 0.015 -0.563 -0.479 0.601 -0.097 RESID 81 (D): -1.287 -0.087 0.916 0.709 0.147 0.206 RESID 82 (A): 4.835 0.654 0.498 -1.292 0.443 0.984 RESID 83 (T): -5.975 -0.064 -0.622 -0.203 -0.216 0.643 RESID 84 (W): -4.293 -0.185 1.002 -0.267 0.202 -0.370 RESID 85 (E): 1.352 0.139 ----- -1.155 0.475 0.478 RESID 86 (P): ----- -0.105 -0.102 -0.256 -0.669 ----- RESID 87 (Q): -5.142 0.119 -0.372 -0.356 0.405 0.166 RESID 88 (D): 0.728 0.038 -0.751 -0.276 -0.489 0.019 RESID 89 (N): -0.069 0.245 -1.467 -1.761 -0.348 0.297 RESID 90 (V): -1.699 0.750 -0.813 -1.396 0.995 -0.319 RESID 91 (D): 3.297 -0.119 0.301 0.589 0.275 0.239 RESID 92 (S): 0.035 -0.230 0.579 -0.155 -0.230 0.176 RESID 93 (T): -1.284 -0.147 -0.191 0.462 -0.303 0.516 RESID 94 (L): -1.353 0.136 1.478 -0.589 0.460 -1.061 RESID 95 (V): 1.526 -0.204 -0.422 -0.276 0.195 -0.804 RESID 96 (L): 0.790 0.065 1.245 0.109 -0.394 -0.140 RESID 97 (L): 0.508 0.017 1.441 0.335 0.086 0.056 RESID 98 (Y): 0.181 0.012 -0.174 -0.806 -1.996 -0.225 RESID 99 (Q): 0.990 -0.280 -0.181 -0.922 -0.281 -0.442 RESID 100 (Q): -0.213 0.016 -0.184 -0.778 0.249 0.131 RESID 101 (Q): 0.215 -0.104 -0.204 0.570 -0.038 0.027 RESID 102 (Q): 0.091 -0.126 ----- 0.454 -0.279 0.262 RESID 103 (P): ----- -0.058 0.764 -0.360 0.687 ----- RESID 104 (M): -4.407 0.196 -0.772 -2.120 -0.384 -0.112 RESID 105 (N): 3.603 0.035 -0.441 -0.448 0.039 0.203 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 54 Average Difference: 0.629 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 59 Average Difference: 0.001 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 54 Average Difference: 0.245 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 56 Average Difference: 0.279 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 53 Average Difference: -0.189 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 54 Average Difference: -0.114 +/- 0.473 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 50 (L): N 121.638 121.638 121.002 0.636 RESID 50 (L): HA 4.220 4.220 4.675 -0.455 RESID 50 (L): C 177.393 177.393 177.004 0.389 RESID 50 (L): CA 55.098 55.098 54.395 0.703 RESID 50 (L): CB 42.293 42.293 44.498 -2.205 RESID 50 (L): H 8.002 8.002 9.017 -1.015 RESID 51 (E): N 120.898 120.898 121.121 -0.223 RESID 51 (E): HA 4.104 4.104 4.164 -0.060 RESID 51 (E): C 175.840 175.840 175.791 0.049 RESID 51 (E): CA 56.564 56.564 57.221 -0.657 RESID 51 (E): CB 29.821 29.821 29.907 -0.086 RESID 51 (E): H 8.544 8.544 8.716 -0.172 RESID 52 (Y): N 118.796 118.796 119.159 -0.363 RESID 52 (Y): HA 4.452 4.452 4.605 -0.153 RESID 52 (Y): C 174.723 174.723 174.700 0.023 RESID 52 (Y): CA 57.109 57.109 56.475 0.634 RESID 52 (Y): CB 38.430 38.430 40.240 -1.810 RESID 52 (Y): H 7.787 7.787 7.475 0.312 RESID 53 (A): N 125.078 125.078 124.091 0.987 RESID 53 (A): HA 4.342 4.342 4.800 -0.458 RESID 53 (A): C 176.467 176.467 176.141 0.326 RESID 53 (A): CA 51.932 51.932 51.803 0.129 RESID 53 (A): CB 20.153 20.153 20.737 -0.584 RESID 53 (A): H 7.848 7.848 8.458 -0.610 RESID 54 (V): N 120.277 120.277 122.926 -2.649 RESID 54 (V): HA 4.448 4.448 4.363 0.085 RESID 54 (V): C 175.867 175.867 175.455 0.412 RESID 54 (V): CA 61.333 61.333 61.152 0.181 RESID 54 (V): CB 33.990 33.990 34.187 -0.196 RESID 54 (V): H 8.622 8.622 8.667 -0.045 RESID 55 (A): N 131.772 131.772 131.263 0.509 RESID 55 (A): HA 3.805 3.805 3.707 0.098 RESID 55 (A): C 175.758 175.758 177.118 -1.360 RESID 55 (A): CA 52.831 52.831 52.149 0.682 RESID 55 (A): CB 19.061 19.061 17.897 1.164 RESID 55 (A): H 8.973 8.973 8.723 0.250 RESID 56 (E): N 123.274 123.274 126.289 -3.015 RESID 56 (E): HA 4.243 4.243 4.089 0.154 RESID 56 (E): C 176.058 176.058 176.553 -0.495 RESID 56 (E): CA 57.245 57.245 58.280 -1.035 RESID 56 (E): CB 32.059 32.059 30.528 1.531 RESID 56 (E): H 9.357 9.357 9.004 0.353 RESID 57 (S): N 108.822 108.822 109.849 -1.027 RESID 57 (S): HA 4.406 4.406 4.533 -0.127 RESID 57 (S): C 171.400 171.400 172.082 -0.682 RESID 57 (S): CA 57.463 57.463 57.480 -0.017 RESID 57 (S): CB 64.855 64.855 66.664 -1.809 RESID 57 (S): H 7.646 7.646 7.431 0.215 RESID 58 (V): N 121.411 121.411 121.897 -0.486 RESID 58 (V): HA 4.441 4.441 4.413 0.028 RESID 58 (V): C 175.731 175.731 175.874 -0.143 RESID 58 (V): CA 61.133 61.133 61.714 -0.581 RESID 58 (V): CB 32.958 32.958 31.639 1.319 RESID 58 (V): H 8.566 8.566 8.710 -0.144 RESID 59 (I): N 116.198 116.198 119.910 -3.712 RESID 59 (I): HA 4.642 4.642 4.725 -0.083 RESID 59 (I): C 175.568 175.568 174.966 0.602 RESID 59 (I): CA 60.514 60.514 60.015 0.499 RESID 59 (I): CB 39.527 39.527 39.203 0.324 RESID 59 (I): H 8.840 8.840 8.278 0.562 RESID 60 (G): N 110.098 110.098 108.972 1.126 RESID 60 (G): C 170.392 170.392 172.240 -1.848 RESID 60 (G): CA 45.775 45.775 44.549 1.226 RESID 60 (G): H 6.985 6.985 7.355 -0.370 RESID 61 (K): N 121.033 121.033 123.298 -2.265 RESID 61 (K): HA 5.398 5.398 5.086 0.312 RESID 61 (K): C 173.879 173.879 175.255 -1.376 RESID 61 (K): CA 56.019 56.019 55.562 0.457 RESID 61 (K): CB 36.969 36.969 35.481 1.488 RESID 61 (K): H 8.677 8.677 8.697 -0.020 RESID 62 (R): N 124.198 124.198 127.009 -2.811 RESID 62 (R): HA 4.677 4.677 4.711 -0.034 RESID 62 (R): C 172.626 172.626 174.339 -1.713 RESID 62 (R): CA 54.412 54.412 53.671 0.741 RESID 62 (R): CB 32.405 32.405 32.315 0.090 RESID 62 (R): H 9.334 9.334 9.118 0.216 RESID 63 (V): N 119.879 119.879 124.397 -4.518 RESID 63 (V): HA 4.328 4.328 4.121 0.207 RESID 63 (V): C 176.576 176.576 175.841 0.735 RESID 63 (V): CA 61.550 61.550 61.666 -0.116 RESID 63 (V): CB 32.198 32.198 32.480 -0.282 RESID 63 (V): H 8.093 8.093 8.567 -0.474 RESID 64 (G): N 113.318 113.318 114.794 -1.476 RESID 64 (G): C 174.669 174.669 173.918 0.751 RESID 64 (G): CA 44.277 44.277 45.030 -0.753 RESID 64 (G): H 9.036 9.036 8.080 0.956 RESID 65 (D): N 120.277 120.277 122.937 -2.660 RESID 65 (D): HA 4.212 4.212 4.549 -0.337 RESID 65 (D): C 176.576 176.576 176.673 -0.097 RESID 65 (D): CA 56.508 56.508 54.938 1.571 RESID 65 (D): CB 40.080 40.080 41.033 -0.953 RESID 65 (D): H 8.676 8.676 8.630 0.046 RESID 66 (D): N 116.944 116.944 119.638 -2.694 RESID 66 (D): HA 4.361 4.361 4.651 -0.290 RESID 66 (D): C 177.502 177.502 176.431 1.071 RESID 66 (D): CA 53.703 53.703 54.024 -0.321 RESID 66 (D): CB 39.665 39.665 40.381 -0.716 RESID 66 (D): H 8.102 8.102 8.341 -0.239 RESID 67 (G): N 108.288 108.288 107.935 0.353 RESID 67 (G): C 177.938 177.938 173.757 4.181 RESID 67 (G): CA 45.716 45.716 45.514 0.202 RESID 67 (G): H 8.268 8.268 7.742 0.526 RESID 68 (K): N 119.172 119.172 120.092 -0.920 RESID 68 (K): HA 4.427 4.427 4.390 0.037 RESID 68 (K): C 175.786 175.786 176.744 -0.958 RESID 68 (K): CA 57.027 57.027 55.390 1.637 RESID 68 (K): CB 35.793 35.793 32.997 2.796 RESID 68 (K): H 8.483 8.483 7.767 0.716 RESID 69 (T): N 122.302 122.302 116.956 5.346 RESID 69 (T): HA 4.035 4.035 4.162 -0.127 RESID 69 (T): C 173.279 173.279 174.753 -1.474 RESID 69 (T): CA 64.029 64.029 63.224 0.805 RESID 69 (T): CB 68.428 68.428 69.220 -0.792 RESID 69 (T): H 9.858 9.858 8.305 1.553 RESID 70 (I): N 128.434 128.434 127.697 0.737 RESID 70 (I): HA 4.353 4.353 4.097 0.256 RESID 70 (I): C 174.805 174.805 174.967 -0.162 RESID 70 (I): CA 60.106 60.106 61.870 -1.764 RESID 70 (I): CB 37.453 37.453 37.533 -0.080 RESID 70 (I): H 8.371 8.371 8.401 -0.030 RESID 71 (E): N 125.034 125.034 126.005 -0.971 RESID 71 (E): HA 5.036 5.036 4.660 0.376 RESID 71 (E): C 174.315 174.315 175.265 -0.950 RESID 71 (E): CA 53.513 53.513 55.093 -1.580 RESID 71 (E): CB 34.341 34.341 32.779 1.562 RESID 71 (E): H 8.709 8.709 8.435 0.274 RESID 72 (Y): N 117.954 117.954 121.261 -3.307 RESID 72 (Y): HA 5.219 5.219 5.070 0.149 RESID 72 (Y): C 173.198 173.198 174.546 -1.348 RESID 72 (Y): CA 56.537 56.537 56.785 -0.248 RESID 72 (Y): CB 41.809 41.809 41.253 0.556 RESID 72 (Y): H 9.301 9.301 9.239 0.062 RESID 73 (L): N 127.621 127.621 125.774 1.847 RESID 73 (L): HA 3.630 3.630 3.956 -0.326 RESID 73 (L): C 173.960 173.960 174.849 -0.889 RESID 73 (L): CA 52.913 52.913 53.778 -0.865 RESID 73 (L): CB 38.946 38.946 41.292 -2.346 RESID 73 (L): H 7.464 7.464 8.330 -0.866 RESID 74 (V): N 129.811 129.811 128.614 1.197 RESID 74 (V): HA 3.975 3.975 4.128 -0.153 RESID 74 (V): C 173.960 173.960 174.327 -0.367 RESID 74 (V): CA 62.013 62.013 61.525 0.488 RESID 74 (V): CB 33.650 33.650 32.645 1.005 RESID 74 (V): H 9.114 9.114 8.539 0.575 RESID 75 (K): N 124.830 124.830 127.141 -2.311 RESID 75 (K): HA 4.314 4.314 4.508 -0.194 RESID 75 (K): C 175.105 175.105 175.131 -0.026 RESID 75 (K): CA 54.221 54.221 54.817 -0.596 RESID 75 (K): CB 33.511 33.511 32.822 0.689 RESID 75 (K): H 8.239 8.239 8.560 -0.321 RESID 76 (W): N 129.121 129.121 128.048 1.073 RESID 76 (W): HA 4.855 4.855 5.131 -0.276 RESID 76 (W): C 177.148 177.148 178.105 -0.957 RESID 76 (W): CA 55.856 55.856 56.469 -0.613 RESID 76 (W): CB 31.437 31.437 30.596 0.841 RESID 76 (W): H 9.097 9.097 8.865 0.232 RESID 77 (T): N 117.433 117.433 119.989 -2.556 RESID 77 (T): HA 4.106 4.106 4.208 -0.102 RESID 77 (T): C 174.996 174.996 175.546 -0.550 RESID 77 (T): CA 64.410 64.410 66.843 -2.433 RESID 77 (T): CB 69.516 69.516 68.933 0.583 RESID 77 (T): H 9.012 9.012 8.930 0.082 RESID 78 (D): N 119.514 119.514 118.462 1.052 RESID 78 (D): HA 4.429 4.429 4.682 -0.253 RESID 78 (D): C 174.996 174.996 175.477 -0.481 RESID 78 (D): CA 54.957 54.957 54.550 0.407 RESID 78 (D): CB 40.082 40.082 40.924 -0.842 RESID 78 (D): H 8.805 8.805 8.751 0.054 RESID 79 (M): N 115.174 115.174 118.772 -3.598 RESID 79 (M): HA 4.750 4.750 4.934 -0.183 RESID 79 (M): C 175.350 175.350 175.175 0.175 RESID 79 (M): CA 55.038 55.038 53.383 1.655 RESID 79 (M): CB 34.134 34.134 32.872 1.262 RESID 79 (M): H 7.648 7.648 7.786 -0.138 RESID 80 (S): N 110.575 110.575 116.800 -6.225 RESID 80 (S): HA 4.291 4.291 4.160 0.131 RESID 80 (S): C 174.342 174.342 175.503 -1.161 RESID 80 (S): CA 60.200 60.200 61.019 -0.819 RESID 80 (S): CB 63.500 63.500 62.980 0.520 RESID 80 (S): H 8.065 8.065 8.643 -0.578 RESID 81 (D): N 120.165 120.165 120.361 -0.196 RESID 81 (D): HA 4.699 4.699 4.590 0.109 RESID 81 (D): C 175.568 175.568 175.449 0.119 RESID 81 (D): CA 54.303 54.303 53.077 1.226 RESID 81 (D): CB 41.186 41.186 38.757 2.429 RESID 81 (D): H 8.101 8.101 8.304 -0.203 RESID 82 (A): N 127.921 127.921 122.730 5.191 RESID 82 (A): HA 5.039 5.039 4.251 0.788 RESID 82 (A): C 177.584 177.584 177.189 0.395 RESID 82 (A): CA 51.905 51.905 53.350 -1.445 RESID 82 (A): CB 19.752 19.752 19.738 0.015 RESID 82 (A): H 8.461 8.461 7.851 0.610 RESID 83 (T): N 111.593 111.593 115.113 -3.520 RESID 83 (T): HA 4.666 4.666 4.719 -0.053 RESID 83 (T): C 173.116 173.116 174.110 -0.994 RESID 83 (T): CA 59.588 59.588 59.932 -0.344 RESID 83 (T): CB 70.919 70.919 71.105 -0.186 RESID 83 (T): H 8.613 8.613 8.110 0.503 RESID 84 (W): N 123.175 123.175 126.390 -3.215 RESID 84 (W): HA 4.933 4.933 5.147 -0.214 RESID 84 (W): C 176.930 176.930 175.813 1.117 RESID 84 (W): CA 56.509 56.509 56.654 -0.145 RESID 84 (W): CB 29.570 29.570 29.533 0.037 RESID 84 (W): H 8.525 8.525 8.825 -0.300 RESID 85 (E): N 125.264 125.264 124.096 1.168 RESID 85 (E): HA 5.174 5.174 4.987 0.187 RESID 85 (E): CA 52.014 52.014 53.186 -1.172 RESID 85 (E): CB 32.336 32.336 30.988 1.348 RESID 85 (E): H 9.790 9.790 9.161 0.629 RESID 86 (P): HA 4.703 4.703 4.804 -0.101 RESID 86 (P): C 178.210 178.210 178.164 0.046 RESID 86 (P): CA 62.676 62.676 62.647 0.029 RESID 86 (P): CB 32.373 32.373 33.320 -0.947 RESID 87 (Q): N 118.980 118.980 121.457 -2.477 RESID 87 (Q): HA 4.080 4.080 4.011 0.069 RESID 87 (Q): C 176.385 176.385 176.785 -0.400 RESID 87 (Q): CA 59.642 59.642 59.308 0.334 RESID 87 (Q): CB 28.948 28.948 28.387 0.561 RESID 87 (Q): H 8.525 8.525 9.040 -0.515 RESID 88 (D): N 116.080 116.080 115.367 0.713 RESID 88 (D): HA 4.539 4.539 4.545 -0.006 RESID 88 (D): C 176.303 176.303 177.365 -1.062 RESID 88 (D): CA 55.910 55.910 56.186 -0.276 RESID 88 (D): CB 39.942 39.942 40.588 -0.646 RESID 88 (D): H 8.632 8.632 8.469 0.163 RESID 89 (N): N 116.500 116.500 116.024 0.476 RESID 89 (N): HA 5.008 5.008 4.824 0.184 RESID 89 (N): C 174.505 174.505 176.059 -1.554 RESID 89 (N): CA 52.368 52.368 53.916 -1.548 RESID 89 (N): CB 39.665 39.665 40.209 -0.544 RESID 89 (N): H 8.337 8.337 8.022 0.315 RESID 90 (V): N 119.615 119.615 122.349 -2.734 RESID 90 (V): HA 4.642 4.642 3.954 0.688 RESID 90 (V): C 174.451 174.451 175.460 -1.009 RESID 90 (V): CA 61.441 61.441 62.757 -1.316 RESID 90 (V): CB 33.304 33.304 31.491 1.813 RESID 90 (V): H 7.349 7.349 8.041 -0.692 RESID 91 (D): N 128.142 128.142 125.698 2.444 RESID 91 (D): HA 4.357 4.357 4.375 -0.018 RESID 91 (D): C 177.475 177.475 176.925 0.550 RESID 91 (D): CA 55.283 55.283 55.184 0.099 RESID 91 (D): CB 42.154 42.154 42.464 -0.310 RESID 91 (D): H 8.512 8.512 8.458 0.054 RESID 92 (S): N 122.911 122.911 122.375 0.536 RESID 92 (S): HA 3.903 3.903 4.277 -0.374 RESID 92 (S): C 176.603 176.603 176.165 0.438 RESID 92 (S): CA 61.686 61.686 61.575 0.111 RESID 92 (S): CB 62.551 62.551 63.317 -0.766 RESID 92 (S): H 8.854 8.854 8.807 0.047 RESID 93 (T): N 118.505 118.505 120.042 -1.537 RESID 93 (T): HA 3.938 3.938 4.035 -0.097 RESID 93 (T): C 176.521 176.521 176.272 0.249 RESID 93 (T): CA 66.072 66.072 66.047 0.025 RESID 93 (T): CB 68.129 68.129 68.660 -0.531 RESID 93 (T): H 8.580 8.580 7.892 0.688 RESID 94 (L): N 120.120 120.120 121.471 -1.351 RESID 94 (L): HA 4.044 4.044 4.035 0.009 RESID 94 (L): C 180.362 180.362 178.836 1.526 RESID 94 (L): CA 57.213 57.213 57.561 -0.348 RESID 94 (L): CB 41.687 41.687 41.365 0.322 RESID 94 (L): H 7.415 7.415 8.199 -0.784 RESID 95 (V): N 120.455 120.455 119.358 1.097 RESID 95 (V): HA 3.098 3.098 3.462 -0.364 RESID 95 (V): C 177.338 177.338 177.534 -0.196 RESID 95 (V): CA 66.726 66.726 66.053 0.673 RESID 95 (V): CB 31.368 31.368 31.615 -0.247 RESID 95 (V): H 7.151 7.151 8.018 -0.867 RESID 96 (L): N 120.561 120.561 119.911 0.650 RESID 96 (L): HA 4.055 4.055 4.069 -0.014 RESID 96 (L): C 179.245 179.245 177.570 1.675 RESID 96 (L): CA 58.060 58.060 57.966 0.094 RESID 96 (L): CB 41.330 41.330 41.827 -0.497 RESID 96 (L): H 7.900 7.900 7.947 -0.047 RESID 97 (L): N 118.021 118.021 116.038 1.983 RESID 97 (L): HA 4.045 4.045 4.219 -0.174 RESID 97 (L): C 179.409 179.409 178.284 1.125 RESID 97 (L): CA 57.648 57.648 57.399 0.249 RESID 97 (L): CB 41.670 41.670 40.732 0.938 RESID 97 (L): H 7.610 7.610 7.469 0.141 RESID 98 (Y): N 120.085 120.085 119.717 0.368 RESID 98 (Y): HA 4.291 4.291 4.171 0.120 RESID 98 (Y): C 177.910 177.910 177.111 0.799 RESID 98 (Y): CA 60.678 60.678 61.205 -0.527 RESID 98 (Y): CB 37.798 37.798 39.246 -1.448 RESID 98 (Y): H 7.486 7.486 7.314 0.172 RESID 99 (Q): N 119.291 119.291 116.794 2.497 RESID 99 (Q): HA 3.768 3.768 4.111 -0.343 RESID 99 (Q): C 178.210 178.210 178.317 -0.107 RESID 99 (Q): CA 58.090 58.090 58.233 -0.143 RESID 99 (Q): CB 28.395 28.395 28.677 -0.282 RESID 99 (Q): H 8.486 8.486 8.030 0.456 RESID 100 (Q): N 116.903 116.903 116.996 -0.093 RESID 100 (Q): HA 4.119 4.119 4.097 0.022 RESID 100 (Q): C 176.603 176.603 177.057 -0.454 RESID 100 (Q): CA 57.163 57.163 57.836 -0.673 RESID 100 (Q): CB 28.533 28.533 28.535 -0.002 RESID 100 (Q): H 8.028 8.028 7.744 0.284 RESID 101 (Q): N 117.138 117.138 115.892 1.246 RESID 101 (Q): HA 4.256 4.256 4.176 0.080 RESID 101 (Q): C 175.786 175.786 175.908 -0.122 RESID 101 (Q): CA 55.719 55.719 56.243 -0.524 RESID 101 (Q): CB 28.965 28.965 28.501 0.464 RESID 101 (Q): H 7.518 7.518 7.263 0.255 RESID 102 (Q): N 120.384 120.384 119.337 1.047 RESID 102 (Q): HA 4.440 4.440 4.644 -0.204 RESID 102 (Q): CA 53.431 53.431 52.879 0.552 RESID 102 (Q): CB 27.980 27.980 29.043 -1.063 RESID 102 (Q): H 7.689 7.689 7.130 0.559 RESID 103 (P): HA 4.392 4.392 4.412 -0.020 RESID 103 (P): C 176.875 176.875 176.451 0.424 RESID 103 (P): CA 63.110 63.110 63.201 -0.091 RESID 103 (P): CB 31.883 31.883 31.849 0.034 RESID 104 (M): N 120.498 120.498 125.740 -5.242 RESID 104 (M): HA 4.429 4.429 4.127 0.302 RESID 104 (M): C 175.786 175.786 176.459 -0.673 RESID 104 (M): CA 55.365 55.365 57.643 -2.278 RESID 104 (M): CB 32.682 32.682 32.858 -0.176 RESID 104 (M): H 8.461 8.461 8.614 -0.153 RESID 105 (N): N 120.052 120.052 115.070 4.982 RESID 105 (N): HA 4.723 4.723 4.698 0.025 RESID 105 (N): C 173.933 173.933 174.398 -0.465 RESID 105 (N): CA 53.322 53.322 53.637 -0.315 RESID 105 (N): CB 38.974 38.974 39.181 -0.207 RESID 105 (N): H 8.439 8.439 8.024 0.415 N HA C CA CB H RESID 51 (E): -0.223 -0.060 0.049 -0.657 -0.086 -0.172 RESID 52 (Y): -0.363 -0.153 0.023 0.634 -1.810 0.312 RESID 53 (A): 0.987 -0.458 0.326 0.129 -0.584 -0.610 RESID 54 (V): -2.649 0.085 0.412 0.181 -0.196 -0.045 RESID 55 (A): 0.509 0.098 -1.360 0.682 1.164 0.250 RESID 56 (E): -3.015 0.154 -0.495 -1.035 1.531 0.353 RESID 57 (S): -1.027 -0.127 -0.682 -0.017 -1.809 0.215 RESID 58 (V): -0.486 0.028 -0.143 -0.581 1.319 -0.144 RESID 59 (I): -3.712 -0.083 0.602 0.499 0.324 0.562 RESID 60 (G): 1.126 ----- -1.848 1.226 ----- -0.370 RESID 61 (K): -2.265 0.312 -1.376 0.457 1.488 -0.020 RESID 62 (R): -2.811 -0.034 -1.713 0.741 0.090 0.216 RESID 63 (V): -4.518 0.207 0.735 -0.116 -0.282 -0.474 RESID 64 (G): -1.476 ----- 0.751 -0.753 ----- 0.956 RESID 65 (D): -2.660 -0.337 -0.097 1.571 -0.953 0.046 RESID 66 (D): -2.694 -0.290 1.071 -0.321 -0.716 -0.239 RESID 67 (G): 0.353 ----- 4.181 0.202 ----- 0.526 RESID 68 (K): -0.920 0.037 -0.958 1.637 2.796 0.716 RESID 69 (T): 5.346 -0.127 -1.474 0.805 -0.792 1.553 RESID 70 (I): 0.737 0.256 -0.162 -1.764 -0.080 -0.030 RESID 71 (E): -0.971 0.376 -0.950 -1.580 1.562 0.274 RESID 72 (Y): -3.307 0.149 -1.348 -0.248 0.556 0.062 RESID 73 (L): 1.847 -0.326 -0.889 -0.865 -2.346 -0.866 RESID 74 (V): 1.197 -0.153 -0.367 0.488 1.005 0.575 RESID 75 (K): -2.311 -0.194 -0.026 -0.596 0.689 -0.321 RESID 76 (W): 1.073 -0.276 -0.957 -0.613 0.841 0.232 RESID 77 (T): -2.556 -0.102 -0.550 -2.433 0.583 0.082 RESID 78 (D): 1.052 -0.253 -0.481 0.407 -0.842 0.054 RESID 79 (M): -3.598 -0.183 0.175 1.655 1.262 -0.138 RESID 80 (S): -6.225 0.131 -1.161 -0.819 0.520 -0.578 RESID 81 (D): -0.196 0.109 0.119 1.226 2.429 -0.203 RESID 82 (A): 5.191 0.788 0.395 -1.445 0.015 0.610 RESID 83 (T): -3.520 -0.053 -0.994 -0.344 -0.186 0.503 RESID 84 (W): -3.215 -0.214 1.117 -0.145 0.037 -0.300 RESID 85 (E): 1.168 0.187 ----- -1.172 1.348 0.629 RESID 86 (P): ----- -0.101 0.046 0.029 -0.947 ----- RESID 87 (Q): -2.477 0.069 -0.400 0.334 0.561 -0.515 RESID 88 (D): 0.713 -0.006 -1.062 -0.276 -0.646 0.163 RESID 89 (N): 0.476 0.184 -1.554 -1.548 -0.544 0.315 RESID 90 (V): -2.734 0.688 -1.009 -1.316 1.813 -0.692 RESID 91 (D): 2.444 -0.018 0.550 0.099 -0.310 0.054 RESID 92 (S): 0.536 -0.374 0.438 0.111 -0.766 0.047 RESID 93 (T): -1.537 -0.097 0.249 0.025 -0.531 0.688 RESID 94 (L): -1.351 0.009 1.526 -0.348 0.322 -0.784 RESID 95 (V): 1.097 -0.364 -0.196 0.673 -0.247 -0.867 RESID 96 (L): 0.650 -0.014 1.675 0.094 -0.497 -0.047 RESID 97 (L): 1.983 -0.174 1.125 0.249 0.938 0.141 RESID 98 (Y): 0.368 0.120 0.799 -0.527 -1.448 0.172 RESID 99 (Q): 2.497 -0.343 -0.107 -0.143 -0.282 0.456 RESID 100 (Q): -0.093 0.022 -0.454 -0.673 -0.002 0.284 RESID 101 (Q): 1.246 0.080 -0.122 -0.524 0.464 0.255 RESID 102 (Q): 1.047 -0.204 ----- 0.552 -1.063 0.559 RESID 103 (P): ----- -0.020 0.424 -0.091 0.034 ----- RESID 104 (M): -5.242 0.302 -0.673 -2.278 -0.176 -0.153 RESID 105 (N): 4.982 0.025 -0.465 -0.315 -0.207 0.415 DATA CS_STAT_INFO N RMS: 2.508 ppm Count: 54 Average Difference: 0.535 +/- 2.473 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 59 Average Difference: 0.020 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 54 Average Difference: 0.128 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 0.905 ppm Count: 56 Average Difference: 0.145 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 53 Average Difference: -0.059 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 54 Average Difference: -0.068 +/- 0.493 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 50 (L): N 121.638 121.638 120.856 0.782 RESID 50 (L): HA 4.220 4.220 4.204 0.016 RESID 50 (L): C 177.393 177.393 178.153 -0.760 RESID 50 (L): CA 55.098 55.098 56.850 -1.752 RESID 50 (L): CB 42.293 42.293 41.425 0.868 RESID 50 (L): H 8.002 8.002 8.571 -0.569 RESID 51 (E): N 120.898 120.898 114.902 5.996 RESID 51 (E): HA 4.104 4.104 4.068 0.036 RESID 51 (E): C 175.840 175.840 175.698 0.142 RESID 51 (E): CA 56.564 56.564 56.446 0.118 RESID 51 (E): CB 29.821 29.821 30.236 -0.415 RESID 51 (E): H 8.544 8.544 8.157 0.387 RESID 52 (Y): N 118.796 118.796 118.042 0.754 RESID 52 (Y): HA 4.452 4.452 4.734 -0.282 RESID 52 (Y): C 174.723 174.723 174.368 0.355 RESID 52 (Y): CA 57.109 57.109 56.294 0.815 RESID 52 (Y): CB 38.430 38.430 39.924 -1.494 RESID 52 (Y): H 7.787 7.787 7.658 0.129 RESID 53 (A): N 125.078 125.078 122.778 2.300 RESID 53 (A): HA 4.342 4.342 4.531 -0.189 RESID 53 (A): C 176.467 176.467 176.635 -0.168 RESID 53 (A): CA 51.932 51.932 51.571 0.361 RESID 53 (A): CB 20.153 20.153 19.888 0.265 RESID 53 (A): H 7.848 7.848 8.263 -0.415 RESID 54 (V): N 120.277 120.277 120.749 -0.472 RESID 54 (V): HA 4.448 4.448 4.409 0.039 RESID 54 (V): C 175.867 175.867 175.288 0.579 RESID 54 (V): CA 61.333 61.333 61.090 0.243 RESID 54 (V): CB 33.990 33.990 35.115 -1.125 RESID 54 (V): H 8.622 8.622 8.494 0.128 RESID 55 (A): N 131.772 131.772 131.051 0.721 RESID 55 (A): HA 3.805 3.805 3.718 0.087 RESID 55 (A): C 175.758 175.758 177.182 -1.424 RESID 55 (A): CA 52.831 52.831 52.004 0.827 RESID 55 (A): CB 19.061 19.061 17.809 1.252 RESID 55 (A): H 8.973 8.973 8.650 0.323 RESID 56 (E): N 123.274 123.274 124.701 -1.427 RESID 56 (E): HA 4.243 4.243 4.198 0.045 RESID 56 (E): C 176.058 176.058 176.343 -0.285 RESID 56 (E): CA 57.245 57.245 57.959 -0.714 RESID 56 (E): CB 32.059 32.059 30.566 1.493 RESID 56 (E): H 9.357 9.357 8.925 0.432 RESID 57 (S): N 108.822 108.822 110.382 -1.560 RESID 57 (S): HA 4.406 4.406 4.559 -0.153 RESID 57 (S): C 171.400 171.400 172.063 -0.663 RESID 57 (S): CA 57.463 57.463 57.339 0.124 RESID 57 (S): CB 64.855 64.855 66.465 -1.610 RESID 57 (S): H 7.646 7.646 7.408 0.238 RESID 58 (V): N 121.411 121.411 121.374 0.037 RESID 58 (V): HA 4.441 4.441 4.261 0.180 RESID 58 (V): C 175.731 175.731 175.284 0.447 RESID 58 (V): CA 61.133 61.133 61.947 -0.814 RESID 58 (V): CB 32.958 32.958 32.906 0.052 RESID 58 (V): H 8.566 8.566 8.507 0.059 RESID 59 (I): N 116.198 116.198 118.329 -2.131 RESID 59 (I): HA 4.642 4.642 4.210 0.432 RESID 59 (I): C 175.568 175.568 174.529 1.039 RESID 59 (I): CA 60.514 60.514 59.759 0.755 RESID 59 (I): CB 39.527 39.527 39.626 -0.099 RESID 59 (I): H 8.840 8.840 8.326 0.514 RESID 60 (G): N 110.098 110.098 108.343 1.755 RESID 60 (G): C 170.392 170.392 171.929 -1.537 RESID 60 (G): CA 45.775 45.775 44.458 1.317 RESID 60 (G): H 6.985 6.985 6.977 0.008 RESID 61 (K): N 121.033 121.033 123.365 -2.332 RESID 61 (K): HA 5.398 5.398 5.029 0.369 RESID 61 (K): C 173.879 173.879 175.450 -1.571 RESID 61 (K): CA 56.019 56.019 55.681 0.338 RESID 61 (K): CB 36.969 36.969 35.922 1.047 RESID 61 (K): H 8.677 8.677 8.665 0.012 RESID 62 (R): N 124.198 124.198 127.517 -3.319 RESID 62 (R): HA 4.677 4.677 4.702 -0.025 RESID 62 (R): C 172.626 172.626 174.032 -1.406 RESID 62 (R): CA 54.412 54.412 53.801 0.611 RESID 62 (R): CB 32.405 32.405 31.722 0.683 RESID 62 (R): H 9.334 9.334 9.229 0.105 RESID 63 (V): N 119.879 119.879 124.026 -4.147 RESID 63 (V): HA 4.328 4.328 4.171 0.157 RESID 63 (V): C 176.576 176.576 174.869 1.707 RESID 63 (V): CA 61.550 61.550 60.443 1.107 RESID 63 (V): CB 32.198 32.198 34.681 -2.483 RESID 63 (V): H 8.093 8.093 8.518 -0.425 RESID 64 (G): N 113.318 113.318 116.118 -2.800 RESID 64 (G): C 174.669 174.669 174.377 0.292 RESID 64 (G): CA 44.277 44.277 45.249 -0.973 RESID 64 (G): H 9.036 9.036 8.080 0.956 RESID 65 (D): N 120.277 120.277 123.403 -3.126 RESID 65 (D): HA 4.212 4.212 4.422 -0.210 RESID 65 (D): C 176.576 176.576 176.761 -0.185 RESID 65 (D): CA 56.508 56.508 56.011 0.497 RESID 65 (D): CB 40.080 40.080 40.473 -0.393 RESID 65 (D): H 8.676 8.676 8.381 0.295 RESID 66 (D): N 116.944 116.944 119.074 -2.130 RESID 66 (D): HA 4.361 4.361 4.500 -0.139 RESID 66 (D): C 177.502 177.502 177.091 0.411 RESID 66 (D): CA 53.703 53.703 54.491 -0.788 RESID 66 (D): CB 39.665 39.665 40.363 -0.698 RESID 66 (D): H 8.102 8.102 8.248 -0.146 RESID 67 (G): N 108.288 108.288 106.615 1.673 RESID 67 (G): C 177.938 177.938 174.216 3.722 RESID 67 (G): CA 45.716 45.716 44.528 1.188 RESID 67 (G): H 8.268 8.268 8.183 0.085 RESID 68 (K): N 119.172 119.172 121.604 -2.432 RESID 68 (K): HA 4.427 4.427 4.249 0.178 RESID 68 (K): C 175.786 175.786 177.525 -1.739 RESID 68 (K): CA 57.027 57.027 56.418 0.609 RESID 68 (K): CB 35.793 35.793 32.983 2.810 RESID 68 (K): H 8.483 8.483 7.788 0.695 RESID 69 (T): N 122.302 122.302 119.524 2.778 RESID 69 (T): HA 4.035 4.035 4.174 -0.139 RESID 69 (T): C 173.279 173.279 174.735 -1.456 RESID 69 (T): CA 64.029 64.029 63.910 0.119 RESID 69 (T): CB 68.428 68.428 69.322 -0.894 RESID 69 (T): H 9.858 9.858 8.319 1.539 RESID 70 (I): N 128.434 128.434 128.164 0.270 RESID 70 (I): HA 4.353 4.353 4.177 0.176 RESID 70 (I): C 174.805 174.805 175.130 -0.325 RESID 70 (I): CA 60.106 60.106 61.763 -1.657 RESID 70 (I): CB 37.453 37.453 37.436 0.017 RESID 70 (I): H 8.371 8.371 8.420 -0.049 RESID 71 (E): N 125.034 125.034 126.513 -1.479 RESID 71 (E): HA 5.036 5.036 4.913 0.123 RESID 71 (E): C 174.315 174.315 175.379 -1.064 RESID 71 (E): CA 53.513 53.513 55.026 -1.514 RESID 71 (E): CB 34.341 34.341 32.685 1.656 RESID 71 (E): H 8.709 8.709 8.804 -0.095 RESID 72 (Y): N 117.954 117.954 122.139 -4.185 RESID 72 (Y): HA 5.219 5.219 5.092 0.127 RESID 72 (Y): C 173.198 173.198 174.713 -1.515 RESID 72 (Y): CA 56.537 56.537 56.955 -0.417 RESID 72 (Y): CB 41.809 41.809 41.645 0.164 RESID 72 (Y): H 9.301 9.301 9.514 -0.213 RESID 73 (L): N 127.621 127.621 126.089 1.532 RESID 73 (L): HA 3.630 3.630 4.106 -0.476 RESID 73 (L): C 173.960 173.960 175.025 -1.065 RESID 73 (L): CA 52.913 52.913 53.817 -0.904 RESID 73 (L): CB 38.946 38.946 41.144 -2.198 RESID 73 (L): H 7.464 7.464 8.420 -0.956 RESID 74 (V): N 129.811 129.811 127.902 1.909 RESID 74 (V): HA 3.975 3.975 3.794 0.181 RESID 74 (V): C 173.960 173.960 174.750 -0.790 RESID 74 (V): CA 62.013 62.013 62.047 -0.034 RESID 74 (V): CB 33.650 33.650 32.301 1.349 RESID 74 (V): H 9.114 9.114 8.321 0.793 RESID 75 (K): N 124.830 124.830 128.950 -4.120 RESID 75 (K): HA 4.314 4.314 4.364 -0.050 RESID 75 (K): C 175.105 175.105 175.224 -0.119 RESID 75 (K): CA 54.221 54.221 54.888 -0.667 RESID 75 (K): CB 33.511 33.511 32.091 1.420 RESID 75 (K): H 8.239 8.239 8.654 -0.415 RESID 76 (W): N 129.121 129.121 127.944 1.177 RESID 76 (W): HA 4.855 4.855 5.056 -0.201 RESID 76 (W): C 177.148 177.148 177.371 -0.223 RESID 76 (W): CA 55.856 55.856 56.715 -0.859 RESID 76 (W): CB 31.437 31.437 30.577 0.860 RESID 76 (W): H 9.097 9.097 8.503 0.594 RESID 77 (T): N 117.433 117.433 117.913 -0.480 RESID 77 (T): HA 4.106 4.106 4.239 -0.133 RESID 77 (T): C 174.996 174.996 175.631 -0.635 RESID 77 (T): CA 64.410 64.410 65.399 -0.989 RESID 77 (T): CB 69.516 69.516 68.879 0.637 RESID 77 (T): H 9.012 9.012 8.900 0.112 RESID 78 (D): N 119.514 119.514 120.061 -0.547 RESID 78 (D): HA 4.429 4.429 4.646 -0.217 RESID 78 (D): C 174.996 174.996 177.116 -2.120 RESID 78 (D): CA 54.957 54.957 56.278 -1.321 RESID 78 (D): CB 40.082 40.082 40.970 -0.888 RESID 78 (D): H 8.805 8.805 8.571 0.234 RESID 79 (M): N 115.174 115.174 120.015 -4.841 RESID 79 (M): HA 4.750 4.750 4.555 0.195 RESID 79 (M): C 175.350 175.350 175.672 -0.322 RESID 79 (M): CA 55.038 55.038 54.775 0.263 RESID 79 (M): CB 34.134 34.134 31.166 2.968 RESID 79 (M): H 7.648 7.648 8.465 -0.817 RESID 80 (S): N 110.575 110.575 116.710 -6.135 RESID 80 (S): HA 4.291 4.291 4.310 -0.019 RESID 80 (S): C 174.342 174.342 176.031 -1.689 RESID 80 (S): CA 60.200 60.200 61.326 -1.126 RESID 80 (S): CB 63.500 63.500 63.050 0.450 RESID 80 (S): H 8.065 8.065 7.678 0.387 RESID 81 (D): N 120.165 120.165 122.252 -2.087 RESID 81 (D): HA 4.699 4.699 4.593 0.106 RESID 81 (D): C 175.568 175.568 175.269 0.299 RESID 81 (D): CA 54.303 54.303 53.892 0.412 RESID 81 (D): CB 41.186 41.186 39.150 2.036 RESID 81 (D): H 8.101 8.101 8.488 -0.387 RESID 82 (A): N 127.921 127.921 122.104 5.817 RESID 82 (A): HA 5.039 5.039 4.354 0.685 RESID 82 (A): C 177.584 177.584 177.616 -0.032 RESID 82 (A): CA 51.905 51.905 53.200 -1.295 RESID 82 (A): CB 19.752 19.752 19.827 -0.075 RESID 82 (A): H 8.461 8.461 7.867 0.594 RESID 83 (T): N 111.593 111.593 114.734 -3.141 RESID 83 (T): HA 4.666 4.666 4.631 0.035 RESID 83 (T): C 173.116 173.116 174.003 -0.887 RESID 83 (T): CA 59.588 59.588 60.720 -1.132 RESID 83 (T): CB 70.919 70.919 70.940 -0.021 RESID 83 (T): H 8.613 8.613 8.322 0.291 RESID 84 (W): N 123.175 123.175 126.845 -3.670 RESID 84 (W): HA 4.933 4.933 4.993 -0.060 RESID 84 (W): C 176.930 176.930 175.787 1.143 RESID 84 (W): CA 56.509 56.509 56.545 -0.036 RESID 84 (W): CB 29.570 29.570 29.315 0.255 RESID 84 (W): H 8.525 8.525 8.806 -0.281 RESID 85 (E): N 125.264 125.264 123.910 1.354 RESID 85 (E): HA 5.174 5.174 5.022 0.152 RESID 85 (E): CA 52.014 52.014 53.241 -1.227 RESID 85 (E): CB 32.336 32.336 31.556 0.780 RESID 85 (E): H 9.790 9.790 9.339 0.451 RESID 86 (P): HA 4.703 4.703 4.883 -0.180 RESID 86 (P): C 178.210 178.210 178.382 -0.172 RESID 86 (P): CA 62.676 62.676 62.802 -0.126 RESID 86 (P): CB 32.373 32.373 33.268 -0.895 RESID 87 (Q): N 118.980 118.980 122.852 -3.872 RESID 87 (Q): HA 4.080 4.080 4.028 0.052 RESID 87 (Q): C 176.385 176.385 176.431 -0.046 RESID 87 (Q): CA 59.642 59.642 59.980 -0.338 RESID 87 (Q): CB 28.948 28.948 28.419 0.529 RESID 87 (Q): H 8.525 8.525 8.559 -0.034 RESID 88 (D): N 116.080 116.080 115.057 1.023 RESID 88 (D): HA 4.539 4.539 4.579 -0.040 RESID 88 (D): C 176.303 176.303 176.766 -0.463 RESID 88 (D): CA 55.910 55.910 55.638 0.272 RESID 88 (D): CB 39.942 39.942 40.645 -0.703 RESID 88 (D): H 8.632 8.632 8.512 0.120 RESID 89 (N): N 116.500 116.500 117.297 -0.797 RESID 89 (N): HA 5.008 5.008 4.739 0.269 RESID 89 (N): C 174.505 174.505 176.048 -1.543 RESID 89 (N): CA 52.368 52.368 54.243 -1.875 RESID 89 (N): CB 39.665 39.665 39.955 -0.290 RESID 89 (N): H 8.337 8.337 7.851 0.486 RESID 90 (V): N 119.615 119.615 121.712 -2.097 RESID 90 (V): HA 4.642 4.642 3.903 0.739 RESID 90 (V): C 174.451 174.451 175.643 -1.192 RESID 90 (V): CA 61.441 61.441 63.713 -2.272 RESID 90 (V): CB 33.304 33.304 32.289 1.015 RESID 90 (V): H 7.349 7.349 7.915 -0.566 RESID 91 (D): N 128.142 128.142 124.939 3.203 RESID 91 (D): HA 4.357 4.357 4.545 -0.188 RESID 91 (D): C 177.475 177.475 177.244 0.231 RESID 91 (D): CA 55.283 55.283 54.644 0.639 RESID 91 (D): CB 42.154 42.154 42.093 0.061 RESID 91 (D): H 8.512 8.512 8.279 0.233 RESID 92 (S): N 122.911 122.911 122.192 0.719 RESID 92 (S): HA 3.903 3.903 4.103 -0.200 RESID 92 (S): C 176.603 176.603 176.307 0.296 RESID 92 (S): CA 61.686 61.686 61.368 0.318 RESID 92 (S): CB 62.551 62.551 62.988 -0.437 RESID 92 (S): H 8.854 8.854 8.629 0.225 RESID 93 (T): N 118.505 118.505 119.708 -1.203 RESID 93 (T): HA 3.938 3.938 4.018 -0.080 RESID 93 (T): C 176.521 176.521 176.322 0.199 RESID 93 (T): CA 66.072 66.072 65.968 0.104 RESID 93 (T): CB 68.129 68.129 68.589 -0.460 RESID 93 (T): H 8.580 8.580 7.918 0.662 RESID 94 (L): N 120.120 120.120 121.855 -1.735 RESID 94 (L): HA 4.044 4.044 3.953 0.091 RESID 94 (L): C 180.362 180.362 179.142 1.220 RESID 94 (L): CA 57.213 57.213 57.794 -0.581 RESID 94 (L): CB 41.687 41.687 41.351 0.336 RESID 94 (L): H 7.415 7.415 8.844 -1.429 RESID 95 (V): N 120.455 120.455 119.542 0.913 RESID 95 (V): HA 3.098 3.098 3.503 -0.405 RESID 95 (V): C 177.338 177.338 177.038 0.300 RESID 95 (V): CA 66.726 66.726 65.313 1.413 RESID 95 (V): CB 31.368 31.368 31.291 0.077 RESID 95 (V): H 7.151 7.151 8.168 -1.017 RESID 96 (L): N 120.561 120.561 120.549 0.012 RESID 96 (L): HA 4.055 4.055 3.908 0.147 RESID 96 (L): C 179.245 179.245 178.219 1.026 RESID 96 (L): CA 58.060 58.060 57.912 0.148 RESID 96 (L): CB 41.330 41.330 41.771 -0.441 RESID 96 (L): H 7.900 7.900 7.927 -0.027 RESID 97 (L): N 118.021 118.021 116.379 1.642 RESID 97 (L): HA 4.045 4.045 4.005 0.040 RESID 97 (L): C 179.409 179.409 178.321 1.088 RESID 97 (L): CA 57.648 57.648 57.235 0.413 RESID 97 (L): CB 41.670 41.670 41.565 0.105 RESID 97 (L): H 7.610 7.610 7.558 0.052 RESID 98 (Y): N 120.085 120.085 118.855 1.230 RESID 98 (Y): HA 4.291 4.291 4.282 0.009 RESID 98 (Y): C 177.910 177.910 177.509 0.401 RESID 98 (Y): CA 60.678 60.678 60.270 0.408 RESID 98 (Y): CB 37.798 37.798 39.723 -1.925 RESID 98 (Y): H 7.486 7.486 7.616 -0.130 RESID 99 (Q): N 119.291 119.291 117.421 1.870 RESID 99 (Q): HA 3.768 3.768 3.813 -0.045 RESID 99 (Q): C 178.210 178.210 177.621 0.589 RESID 99 (Q): CA 58.090 58.090 58.623 -0.533 RESID 99 (Q): CB 28.395 28.395 28.528 -0.133 RESID 99 (Q): H 8.486 8.486 8.237 0.249 RESID 100 (Q): N 116.903 116.903 114.605 2.298 RESID 100 (Q): HA 4.119 4.119 4.172 -0.053 RESID 100 (Q): C 176.603 176.603 177.558 -0.955 RESID 100 (Q): CA 57.163 57.163 56.989 0.174 RESID 100 (Q): CB 28.533 28.533 28.634 -0.101 RESID 100 (Q): H 8.028 8.028 7.793 0.235 RESID 101 (Q): N 117.138 117.138 115.575 1.563 RESID 101 (Q): HA 4.256 4.256 4.348 -0.092 RESID 101 (Q): C 175.786 175.786 176.423 -0.637 RESID 101 (Q): CA 55.719 55.719 55.527 0.192 RESID 101 (Q): CB 28.965 28.965 29.375 -0.410 RESID 101 (Q): H 7.518 7.518 7.446 0.072 RESID 102 (Q): N 120.384 120.384 120.321 0.063 RESID 102 (Q): HA 4.440 4.440 4.480 -0.040 RESID 102 (Q): CA 53.431 53.431 53.293 0.138 RESID 102 (Q): CB 27.980 27.980 28.386 -0.406 RESID 102 (Q): H 7.689 7.689 7.365 0.324 RESID 103 (P): HA 4.392 4.392 4.387 0.005 RESID 103 (P): C 176.875 176.875 175.555 1.320 RESID 103 (P): CA 63.110 63.110 63.570 -0.460 RESID 103 (P): CB 31.883 31.883 30.303 1.580 RESID 104 (M): N 120.498 120.498 124.508 -4.010 RESID 104 (M): HA 4.429 4.429 4.710 -0.281 RESID 104 (M): C 175.786 175.786 174.898 0.888 RESID 104 (M): CA 55.365 55.365 54.888 0.477 RESID 104 (M): CB 32.682 32.682 32.197 0.485 RESID 104 (M): H 8.461 8.461 7.827 0.634 RESID 105 (N): N 120.052 120.052 122.566 -2.514 RESID 105 (N): HA 4.723 4.723 4.786 -0.063 RESID 105 (N): C 173.933 173.933 175.032 -1.099 RESID 105 (N): CA 53.322 53.322 53.102 0.220 RESID 105 (N): CB 38.974 38.974 39.179 -0.205 RESID 105 (N): H 8.439 8.439 8.862 -0.423 N HA C CA CB H RESID 51 (E): 5.996 0.036 0.142 0.118 -0.415 0.387 RESID 52 (Y): 0.754 -0.282 0.355 0.815 -1.494 0.129 RESID 53 (A): 2.300 -0.189 -0.168 0.361 0.265 -0.415 RESID 54 (V): -0.472 0.039 0.579 0.243 -1.125 0.128 RESID 55 (A): 0.721 0.087 -1.424 0.827 1.252 0.323 RESID 56 (E): -1.427 0.045 -0.285 -0.714 1.493 0.432 RESID 57 (S): -1.560 -0.153 -0.663 0.124 -1.610 0.238 RESID 58 (V): 0.037 0.180 0.447 -0.814 0.052 0.059 RESID 59 (I): -2.131 0.432 1.039 0.755 -0.099 0.514 RESID 60 (G): 1.755 ----- -1.537 1.317 ----- 0.008 RESID 61 (K): -2.332 0.369 -1.571 0.338 1.047 0.012 RESID 62 (R): -3.319 -0.025 -1.406 0.611 0.683 0.105 RESID 63 (V): -4.147 0.157 1.707 1.107 -2.483 -0.425 RESID 64 (G): -2.800 ----- 0.292 -0.973 ----- 0.956 RESID 65 (D): -3.126 -0.210 -0.185 0.497 -0.393 0.295 RESID 66 (D): -2.130 -0.139 0.411 -0.788 -0.698 -0.146 RESID 67 (G): 1.673 ----- 3.722 1.188 ----- 0.085 RESID 68 (K): -2.432 0.178 -1.739 0.609 2.810 0.695 RESID 69 (T): 2.778 -0.139 -1.456 0.119 -0.894 1.539 RESID 70 (I): 0.270 0.176 -0.325 -1.657 0.017 -0.049 RESID 71 (E): -1.479 0.123 -1.064 -1.514 1.656 -0.095 RESID 72 (Y): -4.185 0.127 -1.515 -0.417 0.164 -0.213 RESID 73 (L): 1.532 -0.476 -1.065 -0.904 -2.198 -0.956 RESID 74 (V): 1.909 0.181 -0.790 -0.034 1.349 0.793 RESID 75 (K): -4.120 -0.050 -0.119 -0.667 1.420 -0.415 RESID 76 (W): 1.177 -0.201 -0.223 -0.859 0.860 0.594 RESID 77 (T): -0.480 -0.133 -0.635 -0.989 0.637 0.112 RESID 78 (D): -0.547 -0.217 -2.120 -1.321 -0.888 0.234 RESID 79 (M): -4.841 0.195 -0.322 0.263 2.968 -0.817 RESID 80 (S): -6.135 -0.019 -1.689 -1.126 0.450 0.387 RESID 81 (D): -2.087 0.106 0.299 0.412 2.036 -0.387 RESID 82 (A): 5.817 0.685 -0.032 -1.295 -0.075 0.594 RESID 83 (T): -3.141 0.035 -0.887 -1.132 -0.021 0.291 RESID 84 (W): -3.670 -0.060 1.143 -0.036 0.255 -0.281 RESID 85 (E): 1.354 0.152 ----- -1.227 0.780 0.451 RESID 86 (P): ----- -0.180 -0.172 -0.126 -0.895 ----- RESID 87 (Q): -3.872 0.052 -0.046 -0.338 0.529 -0.034 RESID 88 (D): 1.023 -0.040 -0.463 0.272 -0.703 0.120 RESID 89 (N): -0.797 0.269 -1.543 -1.875 -0.290 0.486 RESID 90 (V): -2.097 0.739 -1.192 -2.272 1.015 -0.566 RESID 91 (D): 3.203 -0.188 0.231 0.639 0.061 0.233 RESID 92 (S): 0.719 -0.200 0.296 0.318 -0.437 0.225 RESID 93 (T): -1.203 -0.080 0.199 0.104 -0.460 0.662 RESID 94 (L): -1.735 0.091 1.220 -0.581 0.336 -1.429 RESID 95 (V): 0.913 -0.405 0.300 1.413 0.077 -1.017 RESID 96 (L): 0.012 0.147 1.026 0.148 -0.441 -0.027 RESID 97 (L): 1.642 0.040 1.088 0.413 0.105 0.052 RESID 98 (Y): 1.230 0.009 0.401 0.408 -1.925 -0.130 RESID 99 (Q): 1.870 -0.045 0.589 -0.533 -0.133 0.249 RESID 100 (Q): 2.298 -0.053 -0.955 0.174 -0.101 0.235 RESID 101 (Q): 1.563 -0.092 -0.637 0.192 -0.410 0.072 RESID 102 (Q): 0.063 -0.040 ----- 0.138 -0.406 0.324 RESID 103 (P): ----- 0.005 1.320 -0.460 1.580 ----- RESID 104 (M): -4.010 -0.281 0.888 0.477 0.485 0.634 RESID 105 (N): -2.514 -0.063 -1.099 0.220 -0.205 -0.423 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 54 Average Difference: 0.544 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 59 Average Difference: -0.007 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 54 Average Difference: 0.192 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 56 Average Difference: 0.175 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 53 Average Difference: -0.122 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 54 Average Difference: -0.079 +/- 0.513 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 50 (L): N 121.638 121.638 121.294 0.344 RESID 50 (L): HA 4.220 4.220 4.616 -0.396 RESID 50 (L): C 177.393 177.393 177.017 0.376 RESID 50 (L): CA 55.098 55.098 55.225 -0.127 RESID 50 (L): CB 42.293 42.293 41.155 1.138 RESID 50 (L): H 8.002 8.002 8.839 -0.837 RESID 51 (E): N 120.898 120.898 118.491 2.407 RESID 51 (E): HA 4.104 4.104 4.035 0.069 RESID 51 (E): C 175.840 175.840 175.347 0.493 RESID 51 (E): CA 56.564 56.564 57.010 -0.445 RESID 51 (E): CB 29.821 29.821 28.228 1.593 RESID 51 (E): H 8.544 8.544 8.204 0.340 RESID 52 (Y): N 118.796 118.796 115.786 3.010 RESID 52 (Y): HA 4.452 4.452 4.041 0.411 RESID 52 (Y): C 174.723 174.723 174.768 -0.045 RESID 52 (Y): CA 57.109 57.109 59.325 -2.216 RESID 52 (Y): CB 38.430 38.430 37.810 0.620 RESID 52 (Y): H 7.787 7.787 7.845 -0.058 RESID 53 (A): N 125.078 125.078 121.871 3.207 RESID 53 (A): HA 4.342 4.342 4.146 0.196 RESID 53 (A): C 176.467 176.467 176.545 -0.078 RESID 53 (A): CA 51.932 51.932 52.827 -0.895 RESID 53 (A): CB 20.153 20.153 18.105 2.047 RESID 53 (A): H 7.848 7.848 8.796 -0.948 RESID 54 (V): N 120.277 120.277 121.156 -0.879 RESID 54 (V): HA 4.448 4.448 4.400 0.048 RESID 54 (V): C 175.867 175.867 175.325 0.542 RESID 54 (V): CA 61.333 61.333 61.239 0.094 RESID 54 (V): CB 33.990 33.990 34.039 -0.049 RESID 54 (V): H 8.622 8.622 7.995 0.627 RESID 55 (A): N 131.772 131.772 130.861 0.911 RESID 55 (A): HA 3.805 3.805 3.565 0.240 RESID 55 (A): C 175.758 175.758 177.080 -1.322 RESID 55 (A): CA 52.831 52.831 52.074 0.757 RESID 55 (A): CB 19.061 19.061 17.977 1.084 RESID 55 (A): H 8.973 8.973 8.647 0.326 RESID 56 (E): N 123.274 123.274 124.342 -1.068 RESID 56 (E): HA 4.243 4.243 4.281 -0.038 RESID 56 (E): C 176.058 176.058 176.286 -0.228 RESID 56 (E): CA 57.245 57.245 57.622 -0.377 RESID 56 (E): CB 32.059 32.059 30.730 1.329 RESID 56 (E): H 9.357 9.357 8.806 0.551 RESID 57 (S): N 108.822 108.822 111.072 -2.250 RESID 57 (S): HA 4.406 4.406 4.640 -0.234 RESID 57 (S): C 171.400 171.400 171.886 -0.486 RESID 57 (S): CA 57.463 57.463 57.486 -0.022 RESID 57 (S): CB 64.855 64.855 66.832 -1.976 RESID 57 (S): H 7.646 7.646 7.553 0.093 RESID 58 (V): N 121.411 121.411 122.186 -0.775 RESID 58 (V): HA 4.441 4.441 4.283 0.158 RESID 58 (V): C 175.731 175.731 175.360 0.371 RESID 58 (V): CA 61.133 61.133 62.191 -1.058 RESID 58 (V): CB 32.958 32.958 32.648 0.310 RESID 58 (V): H 8.566 8.566 8.341 0.225 RESID 59 (I): N 116.198 116.198 117.710 -1.512 RESID 59 (I): HA 4.642 4.642 4.418 0.224 RESID 59 (I): C 175.568 175.568 174.282 1.286 RESID 59 (I): CA 60.514 60.514 59.476 1.038 RESID 59 (I): CB 39.527 39.527 39.287 0.240 RESID 59 (I): H 8.840 8.840 8.142 0.698 RESID 60 (G): N 110.098 110.098 108.154 1.944 RESID 60 (G): C 170.392 170.392 171.945 -1.553 RESID 60 (G): CA 45.775 45.775 44.663 1.112 RESID 60 (G): H 6.985 6.985 7.015 -0.030 RESID 61 (K): N 121.033 121.033 121.697 -0.664 RESID 61 (K): HA 5.398 5.398 4.932 0.466 RESID 61 (K): C 173.879 173.879 175.186 -1.307 RESID 61 (K): CA 56.019 56.019 55.846 0.173 RESID 61 (K): CB 36.969 36.969 35.730 1.239 RESID 61 (K): H 8.677 8.677 8.761 -0.084 RESID 62 (R): N 124.198 124.198 126.418 -2.220 RESID 62 (R): HA 4.677 4.677 4.671 0.006 RESID 62 (R): C 172.626 172.626 174.054 -1.428 RESID 62 (R): CA 54.412 54.412 53.865 0.547 RESID 62 (R): CB 32.405 32.405 32.526 -0.121 RESID 62 (R): H 9.334 9.334 9.179 0.155 RESID 63 (V): N 119.879 119.879 123.409 -3.530 RESID 63 (V): HA 4.328 4.328 4.219 0.109 RESID 63 (V): C 176.576 176.576 174.752 1.824 RESID 63 (V): CA 61.550 61.550 60.236 1.314 RESID 63 (V): CB 32.198 32.198 35.193 -2.995 RESID 63 (V): H 8.093 8.093 8.497 -0.404 RESID 64 (G): N 113.318 113.318 116.145 -2.827 RESID 64 (G): C 174.669 174.669 174.663 0.006 RESID 64 (G): CA 44.277 44.277 45.061 -0.784 RESID 64 (G): H 9.036 9.036 8.072 0.964 RESID 65 (D): N 120.277 120.277 125.312 -5.035 RESID 65 (D): HA 4.212 4.212 4.416 -0.204 RESID 65 (D): C 176.576 176.576 176.761 -0.185 RESID 65 (D): CA 56.508 56.508 56.267 0.241 RESID 65 (D): CB 40.080 40.080 41.011 -0.930 RESID 65 (D): H 8.676 8.676 8.696 -0.020 RESID 66 (D): N 116.944 116.944 118.276 -1.332 RESID 66 (D): HA 4.361 4.361 4.633 -0.272 RESID 66 (D): C 177.502 177.502 176.512 0.990 RESID 66 (D): CA 53.703 53.703 53.688 0.014 RESID 66 (D): CB 39.665 39.665 40.483 -0.819 RESID 66 (D): H 8.102 8.102 8.058 0.044 RESID 67 (G): N 108.288 108.288 107.920 0.368 RESID 67 (G): C 177.938 177.938 174.182 3.756 RESID 67 (G): CA 45.716 45.716 45.248 0.468 RESID 67 (G): H 8.268 8.268 7.473 0.795 RESID 68 (K): N 119.172 119.172 119.790 -0.618 RESID 68 (K): HA 4.427 4.427 4.347 0.080 RESID 68 (K): C 175.786 175.786 176.971 -1.185 RESID 68 (K): CA 57.027 57.027 55.646 1.381 RESID 68 (K): CB 35.793 35.793 32.667 3.126 RESID 68 (K): H 8.483 8.483 7.715 0.768 RESID 69 (T): N 122.302 122.302 117.539 4.763 RESID 69 (T): HA 4.035 4.035 4.179 -0.144 RESID 69 (T): C 173.279 173.279 174.486 -1.207 RESID 69 (T): CA 64.029 64.029 63.297 0.732 RESID 69 (T): CB 68.428 68.428 69.150 -0.722 RESID 69 (T): H 9.858 9.858 8.286 1.572 RESID 70 (I): N 128.434 128.434 128.401 0.033 RESID 70 (I): HA 4.353 4.353 4.270 0.083 RESID 70 (I): C 174.805 174.805 175.135 -0.330 RESID 70 (I): CA 60.106 60.106 61.629 -1.523 RESID 70 (I): CB 37.453 37.453 37.869 -0.416 RESID 70 (I): H 8.371 8.371 8.561 -0.190 RESID 71 (E): N 125.034 125.034 126.050 -1.016 RESID 71 (E): HA 5.036 5.036 4.985 0.051 RESID 71 (E): C 174.315 174.315 175.188 -0.873 RESID 71 (E): CA 53.513 53.513 54.703 -1.190 RESID 71 (E): CB 34.341 34.341 33.670 0.671 RESID 71 (E): H 8.709 8.709 8.672 0.037 RESID 72 (Y): N 117.954 117.954 120.160 -2.206 RESID 72 (Y): HA 5.219 5.219 5.056 0.163 RESID 72 (Y): C 173.198 173.198 174.679 -1.481 RESID 72 (Y): CA 56.537 56.537 56.897 -0.360 RESID 72 (Y): CB 41.809 41.809 42.194 -0.385 RESID 72 (Y): H 9.301 9.301 9.531 -0.230 RESID 73 (L): N 127.621 127.621 124.862 2.759 RESID 73 (L): HA 3.630 3.630 4.000 -0.370 RESID 73 (L): C 173.960 173.960 175.130 -1.170 RESID 73 (L): CA 52.913 52.913 53.944 -1.031 RESID 73 (L): CB 38.946 38.946 41.251 -2.305 RESID 73 (L): H 7.464 7.464 8.126 -0.662 RESID 74 (V): N 129.811 129.811 127.354 2.457 RESID 74 (V): HA 3.975 3.975 3.902 0.073 RESID 74 (V): C 173.960 173.960 174.958 -0.998 RESID 74 (V): CA 62.013 62.013 61.768 0.245 RESID 74 (V): CB 33.650 33.650 32.423 1.227 RESID 74 (V): H 9.114 9.114 8.219 0.895 RESID 75 (K): N 124.830 124.830 128.734 -3.904 RESID 75 (K): HA 4.314 4.314 4.434 -0.120 RESID 75 (K): C 175.105 175.105 175.537 -0.432 RESID 75 (K): CA 54.221 54.221 54.554 -0.333 RESID 75 (K): CB 33.511 33.511 31.900 1.611 RESID 75 (K): H 8.239 8.239 8.680 -0.441 RESID 76 (W): N 129.121 129.121 126.440 2.681 RESID 76 (W): HA 4.855 4.855 4.946 -0.091 RESID 76 (W): C 177.148 177.148 177.497 -0.349 RESID 76 (W): CA 55.856 55.856 57.136 -1.280 RESID 76 (W): CB 31.437 31.437 30.540 0.897 RESID 76 (W): H 9.097 9.097 8.383 0.714 RESID 77 (T): N 117.433 117.433 116.126 1.307 RESID 77 (T): HA 4.106 4.106 4.303 -0.197 RESID 77 (T): C 174.996 174.996 176.417 -1.421 RESID 77 (T): CA 64.410 64.410 64.911 -0.501 RESID 77 (T): CB 69.516 69.516 69.229 0.287 RESID 77 (T): H 9.012 9.012 8.903 0.109 RESID 78 (D): N 119.514 119.514 121.069 -1.555 RESID 78 (D): HA 4.429 4.429 4.623 -0.194 RESID 78 (D): C 174.996 174.996 176.910 -1.914 RESID 78 (D): CA 54.957 54.957 56.992 -2.035 RESID 78 (D): CB 40.082 40.082 40.809 -0.727 RESID 78 (D): H 8.805 8.805 8.824 -0.019 RESID 79 (M): N 115.174 115.174 118.827 -3.653 RESID 79 (M): HA 4.750 4.750 4.775 -0.025 RESID 79 (M): C 175.350 175.350 176.434 -1.084 RESID 79 (M): CA 55.038 55.038 54.711 0.327 RESID 79 (M): CB 34.134 34.134 31.398 2.736 RESID 79 (M): H 7.648 7.648 8.268 -0.620 RESID 80 (S): N 110.575 110.575 115.243 -4.668 RESID 80 (S): HA 4.291 4.291 4.373 -0.082 RESID 80 (S): C 174.342 174.342 176.222 -1.880 RESID 80 (S): CA 60.200 60.200 60.456 -0.256 RESID 80 (S): CB 63.500 63.500 63.136 0.364 RESID 80 (S): H 8.065 8.065 7.526 0.539 RESID 81 (D): N 120.165 120.165 120.688 -0.523 RESID 81 (D): HA 4.699 4.699 4.594 0.105 RESID 81 (D): C 175.568 175.568 175.477 0.091 RESID 81 (D): CA 54.303 54.303 53.119 1.184 RESID 81 (D): CB 41.186 41.186 38.968 2.218 RESID 81 (D): H 8.101 8.101 8.452 -0.351 RESID 82 (A): N 127.921 127.921 122.824 5.097 RESID 82 (A): HA 5.039 5.039 4.263 0.776 RESID 82 (A): C 177.584 177.584 177.030 0.554 RESID 82 (A): CA 51.905 51.905 53.577 -1.672 RESID 82 (A): CB 19.752 19.752 19.785 -0.033 RESID 82 (A): H 8.461 8.461 7.952 0.509 RESID 83 (T): N 111.593 111.593 115.371 -3.778 RESID 83 (T): HA 4.666 4.666 4.617 0.049 RESID 83 (T): C 173.116 173.116 173.350 -0.234 RESID 83 (T): CA 59.588 59.588 60.546 -0.958 RESID 83 (T): CB 70.919 70.919 71.390 -0.471 RESID 83 (T): H 8.613 8.613 8.250 0.363 RESID 84 (W): N 123.175 123.175 125.035 -1.860 RESID 84 (W): HA 4.933 4.933 5.063 -0.130 RESID 84 (W): C 176.930 176.930 176.274 0.656 RESID 84 (W): CA 56.509 56.509 56.455 0.054 RESID 84 (W): CB 29.570 29.570 29.540 0.030 RESID 84 (W): H 8.525 8.525 8.854 -0.329 RESID 85 (E): N 125.264 125.264 123.963 1.301 RESID 85 (E): HA 5.174 5.174 5.015 0.159 RESID 85 (E): CA 52.014 52.014 53.410 -1.396 RESID 85 (E): CB 32.336 32.336 31.671 0.665 RESID 85 (E): H 9.790 9.790 9.328 0.462 RESID 86 (P): HA 4.703 4.703 4.833 -0.130 RESID 86 (P): C 178.210 178.210 178.220 -0.010 RESID 86 (P): CA 62.676 62.676 62.829 -0.153 RESID 86 (P): CB 32.373 32.373 33.191 -0.818 RESID 87 (Q): N 118.980 118.980 122.541 -3.561 RESID 87 (Q): HA 4.080 4.080 4.061 0.019 RESID 87 (Q): C 176.385 176.385 177.163 -0.778 RESID 87 (Q): CA 59.642 59.642 59.444 0.198 RESID 87 (Q): CB 28.948 28.948 28.197 0.751 RESID 87 (Q): H 8.525 8.525 8.666 -0.141 RESID 88 (D): N 116.080 116.080 118.126 -2.046 RESID 88 (D): HA 4.539 4.539 4.443 0.096 RESID 88 (D): C 176.303 176.303 176.963 -0.660 RESID 88 (D): CA 55.910 55.910 56.168 -0.258 RESID 88 (D): CB 39.942 39.942 40.608 -0.665 RESID 88 (D): H 8.632 8.632 8.545 0.087 RESID 89 (N): N 116.500 116.500 116.627 -0.127 RESID 89 (N): HA 5.008 5.008 4.762 0.246 RESID 89 (N): C 174.505 174.505 176.169 -1.664 RESID 89 (N): CA 52.368 52.368 53.956 -1.588 RESID 89 (N): CB 39.665 39.665 40.322 -0.657 RESID 89 (N): H 8.337 8.337 7.968 0.369 RESID 90 (V): N 119.615 119.615 121.364 -1.749 RESID 90 (V): HA 4.642 4.642 3.894 0.748 RESID 90 (V): C 174.451 174.451 175.442 -0.991 RESID 90 (V): CA 61.441 61.441 63.539 -2.099 RESID 90 (V): CB 33.304 33.304 32.218 1.086 RESID 90 (V): H 7.349 7.349 7.828 -0.479 RESID 91 (D): N 128.142 128.142 126.751 1.391 RESID 91 (D): HA 4.357 4.357 4.500 -0.143 RESID 91 (D): C 177.475 177.475 177.055 0.420 RESID 91 (D): CA 55.283 55.283 54.667 0.616 RESID 91 (D): CB 42.154 42.154 42.169 -0.015 RESID 91 (D): H 8.512 8.512 8.309 0.203 RESID 92 (S): N 122.911 122.911 121.500 1.411 RESID 92 (S): HA 3.903 3.903 4.255 -0.352 RESID 92 (S): C 176.603 176.603 176.398 0.205 RESID 92 (S): CA 61.686 61.686 61.117 0.569 RESID 92 (S): CB 62.551 62.551 63.340 -0.789 RESID 92 (S): H 8.854 8.854 8.636 0.218 RESID 93 (T): N 118.505 118.505 120.431 -1.926 RESID 93 (T): HA 3.938 3.938 4.056 -0.118 RESID 93 (T): C 176.521 176.521 176.210 0.311 RESID 93 (T): CA 66.072 66.072 66.322 -0.250 RESID 93 (T): CB 68.129 68.129 68.580 -0.451 RESID 93 (T): H 8.580 8.580 7.866 0.714 RESID 94 (L): N 120.120 120.120 121.124 -1.004 RESID 94 (L): HA 4.044 4.044 4.047 -0.003 RESID 94 (L): C 180.362 180.362 178.892 1.470 RESID 94 (L): CA 57.213 57.213 57.400 -0.187 RESID 94 (L): CB 41.687 41.687 41.374 0.313 RESID 94 (L): H 7.415 7.415 8.824 -1.409 RESID 95 (V): N 120.455 120.455 120.153 0.302 RESID 95 (V): HA 3.098 3.098 3.548 -0.450 RESID 95 (V): C 177.338 177.338 176.989 0.349 RESID 95 (V): CA 66.726 66.726 65.095 1.631 RESID 95 (V): CB 31.368 31.368 31.366 0.002 RESID 95 (V): H 7.151 7.151 8.195 -1.044 RESID 96 (L): N 120.561 120.561 120.719 -0.158 RESID 96 (L): HA 4.055 4.055 4.033 0.022 RESID 96 (L): C 179.245 179.245 177.860 1.385 RESID 96 (L): CA 58.060 58.060 57.808 0.252 RESID 96 (L): CB 41.330 41.330 41.588 -0.258 RESID 96 (L): H 7.900 7.900 7.950 -0.050 RESID 97 (L): N 118.021 118.021 116.843 1.178 RESID 97 (L): HA 4.045 4.045 3.974 0.071 RESID 97 (L): C 179.409 179.409 178.356 1.053 RESID 97 (L): CA 57.648 57.648 57.301 0.347 RESID 97 (L): CB 41.670 41.670 41.465 0.205 RESID 97 (L): H 7.610 7.610 7.516 0.094 RESID 98 (Y): N 120.085 120.085 118.960 1.125 RESID 98 (Y): HA 4.291 4.291 4.544 -0.253 RESID 98 (Y): C 177.910 177.910 177.459 0.451 RESID 98 (Y): CA 60.678 60.678 60.087 0.591 RESID 98 (Y): CB 37.798 37.798 39.923 -2.125 RESID 98 (Y): H 7.486 7.486 7.596 -0.110 RESID 99 (Q): N 119.291 119.291 117.453 1.838 RESID 99 (Q): HA 3.768 3.768 4.028 -0.260 RESID 99 (Q): C 178.210 178.210 177.990 0.220 RESID 99 (Q): CA 58.090 58.090 57.879 0.211 RESID 99 (Q): CB 28.395 28.395 28.390 0.005 RESID 99 (Q): H 8.486 8.486 8.144 0.342 RESID 100 (Q): N 116.903 116.903 116.505 0.398 RESID 100 (Q): HA 4.119 4.119 4.153 -0.034 RESID 100 (Q): C 176.603 176.603 177.216 -0.613 RESID 100 (Q): CA 57.163 57.163 57.191 -0.028 RESID 100 (Q): CB 28.533 28.533 28.533 0.000 RESID 100 (Q): H 8.028 8.028 7.933 0.095 RESID 101 (Q): N 117.138 117.138 116.434 0.704 RESID 101 (Q): HA 4.256 4.256 4.155 0.101 RESID 101 (Q): C 175.786 175.786 176.574 -0.788 RESID 101 (Q): CA 55.719 55.719 56.452 -0.733 RESID 101 (Q): CB 28.965 28.965 29.036 -0.071 RESID 101 (Q): H 7.518 7.518 7.311 0.207 RESID 102 (Q): N 120.384 120.384 119.410 0.974 RESID 102 (Q): HA 4.440 4.440 4.448 -0.008 RESID 102 (Q): CA 53.431 53.431 53.250 0.181 RESID 102 (Q): CB 27.980 27.980 27.823 0.157 RESID 102 (Q): H 7.689 7.689 7.426 0.263 RESID 103 (P): HA 4.392 4.392 4.400 -0.008 RESID 103 (P): C 176.875 176.875 176.005 0.870 RESID 103 (P): CA 63.110 63.110 63.306 -0.196 RESID 103 (P): CB 31.883 31.883 31.839 0.044 RESID 104 (M): N 120.498 120.498 123.995 -3.497 RESID 104 (M): HA 4.429 4.429 4.456 -0.027 RESID 104 (M): C 175.786 175.786 176.001 -0.215 RESID 104 (M): CA 55.365 55.365 54.842 0.523 RESID 104 (M): CB 32.682 32.682 33.156 -0.473 RESID 104 (M): H 8.461 8.461 8.484 -0.023 RESID 105 (N): N 120.052 120.052 119.697 0.355 RESID 105 (N): HA 4.723 4.723 4.794 -0.071 RESID 105 (N): C 173.933 173.933 174.530 -0.597 RESID 105 (N): CA 53.322 53.322 53.083 0.239 RESID 105 (N): CB 38.974 38.974 39.229 -0.255 RESID 105 (N): H 8.439 8.439 8.152 0.287 N HA C CA CB H RESID 51 (E): 2.407 0.069 0.493 -0.445 1.593 0.340 RESID 52 (Y): 3.010 0.411 -0.045 -2.216 0.620 -0.058 RESID 53 (A): 3.207 0.196 -0.078 -0.895 2.047 -0.948 RESID 54 (V): -0.879 0.048 0.542 0.094 -0.049 0.627 RESID 55 (A): 0.911 0.240 -1.322 0.757 1.084 0.326 RESID 56 (E): -1.068 -0.038 -0.228 -0.377 1.329 0.551 RESID 57 (S): -2.250 -0.234 -0.486 -0.022 -1.976 0.093 RESID 58 (V): -0.775 0.158 0.371 -1.058 0.310 0.225 RESID 59 (I): -1.512 0.224 1.286 1.038 0.240 0.698 RESID 60 (G): 1.944 ----- -1.553 1.112 ----- -0.030 RESID 61 (K): -0.664 0.466 -1.307 0.173 1.239 -0.084 RESID 62 (R): -2.220 0.006 -1.428 0.547 -0.121 0.155 RESID 63 (V): -3.530 0.109 1.824 1.314 -2.995 -0.404 RESID 64 (G): -2.827 ----- 0.006 -0.784 ----- 0.964 RESID 65 (D): -5.035 -0.204 -0.185 0.241 -0.930 -0.020 RESID 66 (D): -1.332 -0.272 0.990 0.014 -0.819 0.044 RESID 67 (G): 0.368 ----- 3.756 0.468 ----- 0.795 RESID 68 (K): -0.618 0.080 -1.185 1.381 3.126 0.768 RESID 69 (T): 4.763 -0.144 -1.207 0.732 -0.722 1.572 RESID 70 (I): 0.033 0.083 -0.330 -1.523 -0.416 -0.190 RESID 71 (E): -1.016 0.051 -0.873 -1.190 0.671 0.037 RESID 72 (Y): -2.206 0.163 -1.481 -0.360 -0.385 -0.230 RESID 73 (L): 2.759 -0.370 -1.170 -1.031 -2.305 -0.662 RESID 74 (V): 2.457 0.073 -0.998 0.245 1.227 0.895 RESID 75 (K): -3.904 -0.120 -0.432 -0.333 1.611 -0.441 RESID 76 (W): 2.681 -0.091 -0.349 -1.280 0.897 0.714 RESID 77 (T): 1.307 -0.197 -1.421 -0.501 0.287 0.109 RESID 78 (D): -1.555 -0.194 -1.914 -2.035 -0.727 -0.019 RESID 79 (M): -3.653 -0.025 -1.084 0.327 2.736 -0.620 RESID 80 (S): -4.668 -0.082 -1.880 -0.256 0.364 0.539 RESID 81 (D): -0.523 0.105 0.091 1.184 2.218 -0.351 RESID 82 (A): 5.097 0.776 0.554 -1.672 -0.033 0.509 RESID 83 (T): -3.778 0.049 -0.234 -0.958 -0.471 0.363 RESID 84 (W): -1.860 -0.130 0.656 0.054 0.030 -0.329 RESID 85 (E): 1.301 0.159 ----- -1.396 0.665 0.462 RESID 86 (P): ----- -0.130 -0.010 -0.153 -0.818 ----- RESID 87 (Q): -3.561 0.019 -0.778 0.198 0.751 -0.141 RESID 88 (D): -2.046 0.096 -0.660 -0.258 -0.665 0.087 RESID 89 (N): -0.127 0.246 -1.664 -1.588 -0.657 0.369 RESID 90 (V): -1.749 0.748 -0.991 -2.099 1.086 -0.479 RESID 91 (D): 1.391 -0.143 0.420 0.616 -0.015 0.203 RESID 92 (S): 1.411 -0.352 0.205 0.569 -0.789 0.218 RESID 93 (T): -1.926 -0.118 0.311 -0.250 -0.451 0.714 RESID 94 (L): -1.004 -0.003 1.470 -0.187 0.313 -1.409 RESID 95 (V): 0.302 -0.450 0.349 1.631 0.002 -1.044 RESID 96 (L): -0.158 0.022 1.385 0.252 -0.258 -0.050 RESID 97 (L): 1.178 0.071 1.053 0.347 0.205 0.094 RESID 98 (Y): 1.125 -0.253 0.451 0.591 -2.125 -0.110 RESID 99 (Q): 1.838 -0.260 0.220 0.211 0.005 0.342 RESID 100 (Q): 0.398 -0.034 -0.613 -0.028 0.000 0.095 RESID 101 (Q): 0.704 0.101 -0.788 -0.733 -0.071 0.207 RESID 102 (Q): 0.974 -0.008 ----- 0.181 0.157 0.263 RESID 103 (P): ----- -0.008 0.870 -0.196 0.044 ----- RESID 104 (M): -3.497 -0.027 -0.215 0.523 -0.473 -0.023 RESID 105 (N): 0.355 -0.071 -0.597 0.239 -0.255 0.287 DATA CS_STAT_INFO N RMS: 2.323 ppm Count: 54 Average Difference: 0.327 +/- 2.322 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 59 Average Difference: -0.004 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 54 Average Difference: 0.182 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 0.905 ppm Count: 56 Average Difference: 0.159 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 53 Average Difference: -0.141 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 54 Average Difference: -0.096 +/- 0.538 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 50 (L): N 121.638 121.638 120.316 1.322 RESID 50 (L): HA 4.220 4.220 4.082 0.138 RESID 50 (L): C 177.393 177.393 176.167 1.226 RESID 50 (L): CA 55.098 55.098 55.329 -0.231 RESID 50 (L): CB 42.293 42.293 40.487 1.806 RESID 50 (L): H 8.002 8.002 8.170 -0.168 RESID 51 (E): N 120.898 120.898 115.255 5.643 RESID 51 (E): HA 4.104 4.104 4.165 -0.061 RESID 51 (E): C 175.840 175.840 175.593 0.247 RESID 51 (E): CA 56.564 56.564 56.652 -0.088 RESID 51 (E): CB 29.821 29.821 29.922 -0.101 RESID 51 (E): H 8.544 8.544 8.376 0.168 RESID 52 (Y): N 118.796 118.796 118.779 0.017 RESID 52 (Y): HA 4.452 4.452 4.668 -0.216 RESID 52 (Y): C 174.723 174.723 174.913 -0.190 RESID 52 (Y): CA 57.109 57.109 56.175 0.934 RESID 52 (Y): CB 38.430 38.430 40.095 -1.665 RESID 52 (Y): H 7.787 7.787 7.497 0.290 RESID 53 (A): N 125.078 125.078 123.722 1.356 RESID 53 (A): HA 4.342 4.342 4.366 -0.024 RESID 53 (A): C 176.467 176.467 176.380 0.087 RESID 53 (A): CA 51.932 51.932 52.784 -0.852 RESID 53 (A): CB 20.153 20.153 18.241 1.912 RESID 53 (A): H 7.848 7.848 8.456 -0.608 RESID 54 (V): N 120.277 120.277 124.207 -3.930 RESID 54 (V): HA 4.448 4.448 4.449 -0.001 RESID 54 (V): C 175.867 175.867 175.244 0.623 RESID 54 (V): CA 61.333 61.333 60.986 0.347 RESID 54 (V): CB 33.990 33.990 34.564 -0.574 RESID 54 (V): H 8.622 8.622 8.136 0.486 RESID 55 (A): N 131.772 131.772 131.072 0.700 RESID 55 (A): HA 3.805 3.805 3.628 0.177 RESID 55 (A): C 175.758 175.758 177.109 -1.351 RESID 55 (A): CA 52.831 52.831 52.266 0.565 RESID 55 (A): CB 19.061 19.061 17.965 1.096 RESID 55 (A): H 8.973 8.973 8.670 0.303 RESID 56 (E): N 123.274 123.274 126.304 -3.030 RESID 56 (E): HA 4.243 4.243 4.149 0.094 RESID 56 (E): C 176.058 176.058 176.551 -0.493 RESID 56 (E): CA 57.245 57.245 57.995 -0.750 RESID 56 (E): CB 32.059 32.059 30.620 1.439 RESID 56 (E): H 9.357 9.357 8.861 0.496 RESID 57 (S): N 108.822 108.822 110.340 -1.518 RESID 57 (S): HA 4.406 4.406 4.554 -0.148 RESID 57 (S): C 171.400 171.400 172.123 -0.723 RESID 57 (S): CA 57.463 57.463 57.567 -0.104 RESID 57 (S): CB 64.855 64.855 66.864 -2.009 RESID 57 (S): H 7.646 7.646 7.455 0.191 RESID 58 (V): N 121.411 121.411 121.380 0.031 RESID 58 (V): HA 4.441 4.441 4.410 0.031 RESID 58 (V): C 175.731 175.731 175.504 0.227 RESID 58 (V): CA 61.133 61.133 61.746 -0.613 RESID 58 (V): CB 32.958 32.958 32.620 0.338 RESID 58 (V): H 8.566 8.566 8.615 -0.049 RESID 59 (I): N 116.198 116.198 119.752 -3.554 RESID 59 (I): HA 4.642 4.642 4.821 -0.178 RESID 59 (I): C 175.568 175.568 175.352 0.216 RESID 59 (I): CA 60.514 60.514 60.340 0.174 RESID 59 (I): CB 39.527 39.527 39.999 -0.472 RESID 59 (I): H 8.840 8.840 8.541 0.299 RESID 60 (G): N 110.098 110.098 108.954 1.144 RESID 60 (G): C 170.392 170.392 172.252 -1.860 RESID 60 (G): CA 45.775 45.775 44.020 1.755 RESID 60 (G): H 6.985 6.985 7.482 -0.497 RESID 61 (K): N 121.033 121.033 122.247 -1.214 RESID 61 (K): HA 5.398 5.398 4.620 0.778 RESID 61 (K): C 173.879 173.879 175.121 -1.242 RESID 61 (K): CA 56.019 56.019 55.826 0.193 RESID 61 (K): CB 36.969 36.969 35.395 1.574 RESID 61 (K): H 8.677 8.677 8.751 -0.074 RESID 62 (R): N 124.198 124.198 127.086 -2.888 RESID 62 (R): HA 4.677 4.677 4.637 0.040 RESID 62 (R): C 172.626 172.626 173.908 -1.282 RESID 62 (R): CA 54.412 54.412 53.932 0.480 RESID 62 (R): CB 32.405 32.405 31.878 0.527 RESID 62 (R): H 9.334 9.334 9.046 0.288 RESID 63 (V): N 119.879 119.879 123.583 -3.704 RESID 63 (V): HA 4.328 4.328 4.159 0.169 RESID 63 (V): C 176.576 176.576 174.784 1.792 RESID 63 (V): CA 61.550 61.550 60.455 1.095 RESID 63 (V): CB 32.198 32.198 34.709 -2.511 RESID 63 (V): H 8.093 8.093 8.444 -0.351 RESID 64 (G): N 113.318 113.318 115.875 -2.557 RESID 64 (G): C 174.669 174.669 174.282 0.387 RESID 64 (G): CA 44.277 44.277 44.585 -0.308 RESID 64 (G): H 9.036 9.036 8.056 0.980 RESID 65 (D): N 120.277 120.277 124.118 -3.841 RESID 65 (D): HA 4.212 4.212 4.516 -0.304 RESID 65 (D): C 176.576 176.576 176.883 -0.307 RESID 65 (D): CA 56.508 56.508 55.794 0.714 RESID 65 (D): CB 40.080 40.080 41.092 -1.012 RESID 65 (D): H 8.676 8.676 8.711 -0.035 RESID 66 (D): N 116.944 116.944 117.390 -0.446 RESID 66 (D): HA 4.361 4.361 4.573 -0.212 RESID 66 (D): C 177.502 177.502 176.548 0.954 RESID 66 (D): CA 53.703 53.703 53.563 0.140 RESID 66 (D): CB 39.665 39.665 40.009 -0.344 RESID 66 (D): H 8.102 8.102 8.285 -0.183 RESID 67 (G): N 108.288 108.288 109.161 -0.873 RESID 67 (G): C 177.938 177.938 173.671 4.267 RESID 67 (G): CA 45.716 45.716 44.771 0.945 RESID 67 (G): H 8.268 8.268 7.732 0.536 RESID 68 (K): N 119.172 119.172 120.870 -1.698 RESID 68 (K): HA 4.427 4.427 4.221 0.206 RESID 68 (K): C 175.786 175.786 176.334 -0.548 RESID 68 (K): CA 57.027 57.027 56.565 0.462 RESID 68 (K): CB 35.793 35.793 32.893 2.900 RESID 68 (K): H 8.483 8.483 7.661 0.822 RESID 69 (T): N 122.302 122.302 119.013 3.289 RESID 69 (T): HA 4.035 4.035 4.245 -0.210 RESID 69 (T): C 173.279 173.279 174.544 -1.265 RESID 69 (T): CA 64.029 64.029 63.673 0.356 RESID 69 (T): CB 68.428 68.428 69.457 -1.029 RESID 69 (T): H 9.858 9.858 8.280 1.578 RESID 70 (I): N 128.434 128.434 127.341 1.093 RESID 70 (I): HA 4.353 4.353 4.239 0.114 RESID 70 (I): C 174.805 174.805 175.289 -0.484 RESID 70 (I): CA 60.106 60.106 61.547 -1.441 RESID 70 (I): CB 37.453 37.453 37.258 0.195 RESID 70 (I): H 8.371 8.371 8.477 -0.106 RESID 71 (E): N 125.034 125.034 126.544 -1.510 RESID 71 (E): HA 5.036 5.036 4.857 0.179 RESID 71 (E): C 174.315 174.315 175.268 -0.953 RESID 71 (E): CA 53.513 53.513 55.127 -1.614 RESID 71 (E): CB 34.341 34.341 32.545 1.796 RESID 71 (E): H 8.709 8.709 8.460 0.249 RESID 72 (Y): N 117.954 117.954 121.755 -3.801 RESID 72 (Y): HA 5.219 5.219 4.937 0.282 RESID 72 (Y): C 173.198 173.198 174.658 -1.460 RESID 72 (Y): CA 56.537 56.537 57.152 -0.615 RESID 72 (Y): CB 41.809 41.809 41.693 0.116 RESID 72 (Y): H 9.301 9.301 9.479 -0.178 RESID 73 (L): N 127.621 127.621 125.434 2.187 RESID 73 (L): HA 3.630 3.630 4.107 -0.477 RESID 73 (L): C 173.960 173.960 174.948 -0.988 RESID 73 (L): CA 52.913 52.913 53.806 -0.893 RESID 73 (L): CB 38.946 38.946 41.284 -2.338 RESID 73 (L): H 7.464 7.464 8.125 -0.661 RESID 74 (V): N 129.811 129.811 128.508 1.303 RESID 74 (V): HA 3.975 3.975 4.157 -0.182 RESID 74 (V): C 173.960 173.960 174.353 -0.393 RESID 74 (V): CA 62.013 62.013 61.462 0.551 RESID 74 (V): CB 33.650 33.650 32.969 0.681 RESID 74 (V): H 9.114 9.114 8.450 0.664 RESID 75 (K): N 124.830 124.830 127.114 -2.284 RESID 75 (K): HA 4.314 4.314 4.577 -0.263 RESID 75 (K): C 175.105 175.105 175.245 -0.140 RESID 75 (K): CA 54.221 54.221 54.691 -0.469 RESID 75 (K): CB 33.511 33.511 32.603 0.908 RESID 75 (K): H 8.239 8.239 8.478 -0.239 RESID 76 (W): N 129.121 129.121 127.128 1.993 RESID 76 (W): HA 4.855 4.855 5.148 -0.293 RESID 76 (W): C 177.148 177.148 177.572 -0.424 RESID 76 (W): CA 55.856 55.856 56.745 -0.888 RESID 76 (W): CB 31.437 31.437 30.408 1.029 RESID 76 (W): H 9.097 9.097 8.656 0.441 RESID 77 (T): N 117.433 117.433 116.763 0.670 RESID 77 (T): HA 4.106 4.106 4.164 -0.058 RESID 77 (T): C 174.996 174.996 175.709 -0.713 RESID 77 (T): CA 64.410 64.410 65.427 -1.017 RESID 77 (T): CB 69.516 69.516 68.926 0.590 RESID 77 (T): H 9.012 9.012 8.831 0.181 RESID 78 (D): N 119.514 119.514 119.769 -0.255 RESID 78 (D): HA 4.429 4.429 4.611 -0.182 RESID 78 (D): C 174.996 174.996 177.165 -2.169 RESID 78 (D): CA 54.957 54.957 56.105 -1.148 RESID 78 (D): CB 40.082 40.082 40.928 -0.846 RESID 78 (D): H 8.805 8.805 8.653 0.152 RESID 79 (M): N 115.174 115.174 119.801 -4.627 RESID 79 (M): HA 4.750 4.750 4.560 0.190 RESID 79 (M): C 175.350 175.350 175.683 -0.333 RESID 79 (M): CA 55.038 55.038 54.593 0.445 RESID 79 (M): CB 34.134 34.134 31.055 3.079 RESID 79 (M): H 7.648 7.648 8.319 -0.671 RESID 80 (S): N 110.575 110.575 116.378 -5.803 RESID 80 (S): HA 4.291 4.291 4.347 -0.056 RESID 80 (S): C 174.342 174.342 175.846 -1.504 RESID 80 (S): CA 60.200 60.200 61.014 -0.814 RESID 80 (S): CB 63.500 63.500 63.030 0.470 RESID 80 (S): H 8.065 8.065 7.665 0.400 RESID 81 (D): N 120.165 120.165 122.494 -2.329 RESID 81 (D): HA 4.699 4.699 4.567 0.132 RESID 81 (D): C 175.568 175.568 175.236 0.332 RESID 81 (D): CA 54.303 54.303 54.024 0.279 RESID 81 (D): CB 41.186 41.186 39.157 2.030 RESID 81 (D): H 8.101 8.101 8.431 -0.330 RESID 82 (A): N 127.921 127.921 122.459 5.462 RESID 82 (A): HA 5.039 5.039 4.286 0.753 RESID 82 (A): C 177.584 177.584 177.104 0.480 RESID 82 (A): CA 51.905 51.905 53.315 -1.410 RESID 82 (A): CB 19.752 19.752 19.850 -0.098 RESID 82 (A): H 8.461 8.461 7.853 0.608 RESID 83 (T): N 111.593 111.593 116.274 -4.681 RESID 83 (T): HA 4.666 4.666 4.630 0.036 RESID 83 (T): C 173.116 173.116 173.269 -0.153 RESID 83 (T): CA 59.588 59.588 60.603 -1.015 RESID 83 (T): CB 70.919 70.919 71.411 -0.492 RESID 83 (T): H 8.613 8.613 8.155 0.458 RESID 84 (W): N 123.175 123.175 125.891 -2.716 RESID 84 (W): HA 4.933 4.933 5.115 -0.182 RESID 84 (W): C 176.930 176.930 176.190 0.740 RESID 84 (W): CA 56.509 56.509 56.346 0.163 RESID 84 (W): CB 29.570 29.570 29.646 -0.076 RESID 84 (W): H 8.525 8.525 8.870 -0.345 RESID 85 (E): N 125.264 125.264 123.831 1.433 RESID 85 (E): HA 5.174 5.174 5.015 0.159 RESID 85 (E): CA 52.014 52.014 53.246 -1.232 RESID 85 (E): CB 32.336 32.336 31.593 0.743 RESID 85 (E): H 9.790 9.790 9.325 0.465 RESID 86 (P): HA 4.703 4.703 4.721 -0.018 RESID 86 (P): C 178.210 178.210 178.141 0.069 RESID 86 (P): CA 62.676 62.676 62.983 -0.307 RESID 86 (P): CB 32.373 32.373 33.066 -0.693 RESID 87 (Q): N 118.980 118.980 121.848 -2.868 RESID 87 (Q): HA 4.080 4.080 4.033 0.047 RESID 87 (Q): C 176.385 176.385 177.262 -0.877 RESID 87 (Q): CA 59.642 59.642 58.822 0.820 RESID 87 (Q): CB 28.948 28.948 28.261 0.687 RESID 87 (Q): H 8.525 8.525 8.930 -0.405 RESID 88 (D): N 116.080 116.080 117.878 -1.798 RESID 88 (D): HA 4.539 4.539 4.474 0.065 RESID 88 (D): C 176.303 176.303 177.152 -0.849 RESID 88 (D): CA 55.910 55.910 56.517 -0.607 RESID 88 (D): CB 39.942 39.942 40.724 -0.782 RESID 88 (D): H 8.632 8.632 8.188 0.444 RESID 89 (N): N 116.500 116.500 116.059 0.441 RESID 89 (N): HA 5.008 5.008 4.710 0.298 RESID 89 (N): C 174.505 174.505 176.161 -1.656 RESID 89 (N): CA 52.368 52.368 54.417 -2.049 RESID 89 (N): CB 39.665 39.665 39.598 0.067 RESID 89 (N): H 8.337 8.337 7.942 0.395 RESID 90 (V): N 119.615 119.615 120.892 -1.277 RESID 90 (V): HA 4.642 4.642 3.926 0.716 RESID 90 (V): C 174.451 174.451 174.969 -0.518 RESID 90 (V): CA 61.441 61.441 62.873 -1.431 RESID 90 (V): CB 33.304 33.304 32.403 0.901 RESID 90 (V): H 7.349 7.349 7.709 -0.360 RESID 91 (D): N 128.142 128.142 125.785 2.357 RESID 91 (D): HA 4.357 4.357 4.440 -0.083 RESID 91 (D): C 177.475 177.475 176.841 0.634 RESID 91 (D): CA 55.283 55.283 54.785 0.498 RESID 91 (D): CB 42.154 42.154 41.398 0.756 RESID 91 (D): H 8.512 8.512 8.497 0.015 RESID 92 (S): N 122.911 122.911 121.556 1.355 RESID 92 (S): HA 3.903 3.903 4.197 -0.294 RESID 92 (S): C 176.603 176.603 176.081 0.522 RESID 92 (S): CA 61.686 61.686 61.228 0.458 RESID 92 (S): CB 62.551 62.551 62.973 -0.422 RESID 92 (S): H 8.854 8.854 8.791 0.063 RESID 93 (T): N 118.505 118.505 118.381 0.124 RESID 93 (T): HA 3.938 3.938 4.040 -0.102 RESID 93 (T): C 176.521 176.521 176.563 -0.042 RESID 93 (T): CA 66.072 66.072 65.739 0.333 RESID 93 (T): CB 68.129 68.129 68.380 -0.251 RESID 93 (T): H 8.580 8.580 8.159 0.421 RESID 94 (L): N 120.120 120.120 120.794 -0.674 RESID 94 (L): HA 4.044 4.044 4.006 0.038 RESID 94 (L): C 180.362 180.362 178.688 1.674 RESID 94 (L): CA 57.213 57.213 57.410 -0.197 RESID 94 (L): CB 41.687 41.687 41.453 0.234 RESID 94 (L): H 7.415 7.415 8.263 -0.848 RESID 95 (V): N 120.455 120.455 119.523 0.932 RESID 95 (V): HA 3.098 3.098 3.401 -0.303 RESID 95 (V): C 177.338 177.338 177.728 -0.390 RESID 95 (V): CA 66.726 66.726 66.572 0.154 RESID 95 (V): CB 31.368 31.368 31.060 0.308 RESID 95 (V): H 7.151 7.151 7.776 -0.625 RESID 96 (L): N 120.561 120.561 120.327 0.234 RESID 96 (L): HA 4.055 4.055 4.153 -0.098 RESID 96 (L): C 179.245 179.245 178.298 0.947 RESID 96 (L): CA 58.060 58.060 57.903 0.157 RESID 96 (L): CB 41.330 41.330 41.823 -0.493 RESID 96 (L): H 7.900 7.900 8.288 -0.388 RESID 97 (L): N 118.021 118.021 116.285 1.736 RESID 97 (L): HA 4.045 4.045 4.064 -0.019 RESID 97 (L): C 179.409 179.409 177.850 1.559 RESID 97 (L): CA 57.648 57.648 56.952 0.696 RESID 97 (L): CB 41.670 41.670 41.542 0.128 RESID 97 (L): H 7.610 7.610 7.565 0.045 RESID 98 (Y): N 120.085 120.085 118.992 1.093 RESID 98 (Y): HA 4.291 4.291 4.279 0.012 RESID 98 (Y): C 177.910 177.910 178.184 -0.274 RESID 98 (Y): CA 60.678 60.678 61.064 -0.386 RESID 98 (Y): CB 37.798 37.798 40.114 -2.316 RESID 98 (Y): H 7.486 7.486 7.609 -0.123 RESID 99 (Q): N 119.291 119.291 118.650 0.641 RESID 99 (Q): HA 3.768 3.768 3.985 -0.217 RESID 99 (Q): C 178.210 178.210 178.447 -0.237 RESID 99 (Q): CA 58.090 58.090 59.333 -1.243 RESID 99 (Q): CB 28.395 28.395 28.680 -0.284 RESID 99 (Q): H 8.486 8.486 8.910 -0.424 RESID 100 (Q): N 116.903 116.903 117.842 -0.939 RESID 100 (Q): HA 4.119 4.119 4.128 -0.009 RESID 100 (Q): C 176.603 176.603 176.724 -0.121 RESID 100 (Q): CA 57.163 57.163 57.990 -0.827 RESID 100 (Q): CB 28.533 28.533 28.418 0.115 RESID 100 (Q): H 8.028 8.028 8.156 -0.128 RESID 101 (Q): N 117.138 117.138 115.463 1.675 RESID 101 (Q): HA 4.256 4.256 4.445 -0.189 RESID 101 (Q): C 175.786 175.786 175.538 0.248 RESID 101 (Q): CA 55.719 55.719 54.741 0.978 RESID 101 (Q): CB 28.965 28.965 29.362 -0.397 RESID 101 (Q): H 7.518 7.518 7.556 -0.038 RESID 102 (Q): N 120.384 120.384 121.194 -0.810 RESID 102 (Q): HA 4.440 4.440 4.712 -0.272 RESID 102 (Q): CA 53.431 53.431 52.632 0.799 RESID 102 (Q): CB 27.980 27.980 30.201 -2.221 RESID 102 (Q): H 7.689 7.689 7.761 -0.072 RESID 103 (P): HA 4.392 4.392 4.548 -0.156 RESID 103 (P): C 176.875 176.875 175.777 1.098 RESID 103 (P): CA 63.110 63.110 63.037 0.073 RESID 103 (P): CB 31.883 31.883 30.597 1.286 RESID 104 (M): N 120.498 120.498 125.059 -4.561 RESID 104 (M): HA 4.429 4.429 4.744 -0.315 RESID 104 (M): C 175.786 175.786 174.850 0.936 RESID 104 (M): CA 55.365 55.365 55.011 0.354 RESID 104 (M): CB 32.682 32.682 34.801 -2.119 RESID 104 (M): H 8.461 8.461 7.996 0.465 RESID 105 (N): N 120.052 120.052 125.222 -5.170 RESID 105 (N): HA 4.723 4.723 4.800 -0.077 RESID 105 (N): C 173.933 173.933 175.196 -1.263 RESID 105 (N): CA 53.322 53.322 53.061 0.261 RESID 105 (N): CB 38.974 38.974 38.848 0.126 RESID 105 (N): H 8.439 8.439 8.722 -0.283 N HA C CA CB H RESID 51 (E): 5.643 -0.061 0.247 -0.088 -0.101 0.168 RESID 52 (Y): 0.017 -0.216 -0.190 0.934 -1.665 0.290 RESID 53 (A): 1.356 -0.024 0.087 -0.852 1.912 -0.608 RESID 54 (V): -3.930 -0.001 0.623 0.347 -0.574 0.486 RESID 55 (A): 0.700 0.177 -1.351 0.565 1.096 0.303 RESID 56 (E): -3.030 0.094 -0.493 -0.750 1.439 0.496 RESID 57 (S): -1.518 -0.148 -0.723 -0.104 -2.009 0.191 RESID 58 (V): 0.031 0.031 0.227 -0.613 0.338 -0.049 RESID 59 (I): -3.554 -0.178 0.216 0.174 -0.472 0.299 RESID 60 (G): 1.144 ----- -1.860 1.755 ----- -0.497 RESID 61 (K): -1.214 0.778 -1.242 0.193 1.574 -0.074 RESID 62 (R): -2.888 0.040 -1.282 0.480 0.527 0.288 RESID 63 (V): -3.704 0.169 1.792 1.095 -2.511 -0.351 RESID 64 (G): -2.557 ----- 0.387 -0.308 ----- 0.980 RESID 65 (D): -3.841 -0.304 -0.307 0.714 -1.012 -0.035 RESID 66 (D): -0.446 -0.212 0.954 0.140 -0.344 -0.183 RESID 67 (G): -0.873 ----- 4.267 0.945 ----- 0.536 RESID 68 (K): -1.698 0.206 -0.548 0.462 2.900 0.822 RESID 69 (T): 3.289 -0.210 -1.265 0.356 -1.029 1.578 RESID 70 (I): 1.093 0.114 -0.484 -1.441 0.195 -0.106 RESID 71 (E): -1.510 0.179 -0.953 -1.614 1.796 0.249 RESID 72 (Y): -3.801 0.282 -1.460 -0.615 0.116 -0.178 RESID 73 (L): 2.187 -0.477 -0.988 -0.893 -2.338 -0.661 RESID 74 (V): 1.303 -0.182 -0.393 0.551 0.681 0.664 RESID 75 (K): -2.284 -0.263 -0.140 -0.469 0.908 -0.239 RESID 76 (W): 1.993 -0.293 -0.424 -0.888 1.029 0.441 RESID 77 (T): 0.670 -0.058 -0.713 -1.017 0.590 0.181 RESID 78 (D): -0.255 -0.182 -2.169 -1.148 -0.846 0.152 RESID 79 (M): -4.627 0.190 -0.333 0.445 3.079 -0.671 RESID 80 (S): -5.803 -0.056 -1.504 -0.814 0.470 0.400 RESID 81 (D): -2.329 0.132 0.332 0.279 2.030 -0.330 RESID 82 (A): 5.462 0.753 0.480 -1.410 -0.098 0.608 RESID 83 (T): -4.681 0.036 -0.153 -1.015 -0.492 0.458 RESID 84 (W): -2.716 -0.182 0.740 0.163 -0.076 -0.345 RESID 85 (E): 1.433 0.159 ----- -1.232 0.743 0.465 RESID 86 (P): ----- -0.018 0.069 -0.307 -0.693 ----- RESID 87 (Q): -2.868 0.047 -0.877 0.820 0.687 -0.405 RESID 88 (D): -1.798 0.065 -0.849 -0.607 -0.782 0.444 RESID 89 (N): 0.441 0.298 -1.656 -2.049 0.067 0.395 RESID 90 (V): -1.277 0.716 -0.518 -1.431 0.901 -0.360 RESID 91 (D): 2.357 -0.083 0.634 0.498 0.756 0.015 RESID 92 (S): 1.355 -0.294 0.522 0.458 -0.422 0.063 RESID 93 (T): 0.124 -0.102 -0.042 0.333 -0.251 0.421 RESID 94 (L): -0.674 0.038 1.674 -0.197 0.234 -0.848 RESID 95 (V): 0.932 -0.303 -0.390 0.154 0.308 -0.625 RESID 96 (L): 0.234 -0.098 0.947 0.157 -0.493 -0.388 RESID 97 (L): 1.736 -0.019 1.559 0.696 0.128 0.045 RESID 98 (Y): 1.093 0.012 -0.274 -0.386 -2.316 -0.123 RESID 99 (Q): 0.641 -0.217 -0.237 -1.243 -0.284 -0.424 RESID 100 (Q): -0.939 -0.009 -0.121 -0.827 0.115 -0.128 RESID 101 (Q): 1.675 -0.189 0.248 0.978 -0.397 -0.038 RESID 102 (Q): -0.810 -0.272 ----- 0.799 -2.221 -0.072 RESID 103 (P): ----- -0.156 1.098 0.073 1.286 ----- RESID 104 (M): -4.561 -0.315 0.936 0.354 -2.119 0.465 RESID 105 (N): -5.170 -0.077 -1.263 0.261 0.126 -0.283 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 54 Average Difference: 0.687 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 59 Average Difference: 0.026 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 54 Average Difference: 0.110 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 56 Average Difference: 0.132 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 53 Average Difference: -0.081 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 54 Average Difference: -0.069 +/- 0.464 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 50 (L): N 121.638 121.638 123.429 -1.791 RESID 50 (L): HA 4.220 4.220 4.381 -0.161 RESID 50 (L): C 177.393 177.393 176.365 1.028 RESID 50 (L): CA 55.098 55.098 54.658 0.440 RESID 50 (L): CB 42.293 42.293 41.102 1.191 RESID 50 (L): H 8.002 8.002 8.350 -0.348 RESID 51 (E): N 120.898 120.898 119.184 1.714 RESID 51 (E): HA 4.104 4.104 4.024 0.080 RESID 51 (E): C 175.840 175.840 176.372 -0.532 RESID 51 (E): CA 56.564 56.564 57.410 -0.846 RESID 51 (E): CB 29.821 29.821 29.734 0.087 RESID 51 (E): H 8.544 8.544 7.845 0.699 RESID 52 (Y): N 118.796 118.796 119.593 -0.797 RESID 52 (Y): HA 4.452 4.452 4.539 -0.087 RESID 52 (Y): C 174.723 174.723 174.124 0.599 RESID 52 (Y): CA 57.109 57.109 57.821 -0.712 RESID 52 (Y): CB 38.430 38.430 37.873 0.557 RESID 52 (Y): H 7.787 7.787 7.850 -0.063 RESID 53 (A): N 125.078 125.078 125.919 -0.841 RESID 53 (A): HA 4.342 4.342 4.697 -0.355 RESID 53 (A): C 176.467 176.467 175.633 0.834 RESID 53 (A): CA 51.932 51.932 52.671 -0.739 RESID 53 (A): CB 20.153 20.153 20.798 -0.645 RESID 53 (A): H 7.848 7.848 8.453 -0.605 RESID 54 (V): N 120.277 120.277 123.469 -3.192 RESID 54 (V): HA 4.448 4.448 4.384 0.064 RESID 54 (V): C 175.867 175.867 175.016 0.851 RESID 54 (V): CA 61.333 61.333 60.613 0.720 RESID 54 (V): CB 33.990 33.990 33.201 0.789 RESID 54 (V): H 8.622 8.622 9.117 -0.495 RESID 55 (A): N 131.772 131.772 131.197 0.575 RESID 55 (A): HA 3.805 3.805 3.401 0.404 RESID 55 (A): C 175.758 175.758 177.041 -1.283 RESID 55 (A): CA 52.831 52.831 52.050 0.781 RESID 55 (A): CB 19.061 19.061 17.688 1.373 RESID 55 (A): H 8.973 8.973 8.668 0.305 RESID 56 (E): N 123.274 123.274 125.690 -2.416 RESID 56 (E): HA 4.243 4.243 4.181 0.062 RESID 56 (E): C 176.058 176.058 176.552 -0.494 RESID 56 (E): CA 57.245 57.245 57.960 -0.715 RESID 56 (E): CB 32.059 32.059 30.714 1.345 RESID 56 (E): H 9.357 9.357 8.700 0.657 RESID 57 (S): N 108.822 108.822 110.190 -1.368 RESID 57 (S): HA 4.406 4.406 4.468 -0.062 RESID 57 (S): C 171.400 171.400 172.045 -0.645 RESID 57 (S): CA 57.463 57.463 57.615 -0.152 RESID 57 (S): CB 64.855 64.855 66.513 -1.658 RESID 57 (S): H 7.646 7.646 7.474 0.172 RESID 58 (V): N 121.411 121.411 122.194 -0.783 RESID 58 (V): HA 4.441 4.441 4.415 0.026 RESID 58 (V): C 175.731 175.731 175.586 0.145 RESID 58 (V): CA 61.133 61.133 62.314 -1.181 RESID 58 (V): CB 32.958 32.958 32.606 0.352 RESID 58 (V): H 8.566 8.566 8.512 0.054 RESID 59 (I): N 116.198 116.198 119.163 -2.965 RESID 59 (I): HA 4.642 4.642 4.536 0.106 RESID 59 (I): C 175.568 175.568 174.662 0.906 RESID 59 (I): CA 60.514 60.514 59.276 1.238 RESID 59 (I): CB 39.527 39.527 39.356 0.171 RESID 59 (I): H 8.840 8.840 8.274 0.566 RESID 60 (G): N 110.098 110.098 109.310 0.788 RESID 60 (G): C 170.392 170.392 171.706 -1.314 RESID 60 (G): CA 45.775 45.775 44.789 0.986 RESID 60 (G): H 6.985 6.985 6.882 0.103 RESID 61 (K): N 121.033 121.033 122.781 -1.748 RESID 61 (K): HA 5.398 5.398 4.827 0.571 RESID 61 (K): C 173.879 173.879 175.147 -1.268 RESID 61 (K): CA 56.019 56.019 55.912 0.107 RESID 61 (K): CB 36.969 36.969 35.485 1.484 RESID 61 (K): H 8.677 8.677 8.705 -0.028 RESID 62 (R): N 124.198 124.198 127.072 -2.874 RESID 62 (R): HA 4.677 4.677 4.709 -0.032 RESID 62 (R): C 172.626 172.626 174.247 -1.621 RESID 62 (R): CA 54.412 54.412 53.773 0.639 RESID 62 (R): CB 32.405 32.405 32.286 0.119 RESID 62 (R): H 9.334 9.334 9.084 0.250 RESID 63 (V): N 119.879 119.879 124.651 -4.772 RESID 63 (V): HA 4.328 4.328 4.119 0.209 RESID 63 (V): C 176.576 176.576 175.956 0.620 RESID 63 (V): CA 61.550 61.550 61.513 0.037 RESID 63 (V): CB 32.198 32.198 32.404 -0.206 RESID 63 (V): H 8.093 8.093 8.511 -0.418 RESID 64 (G): N 113.318 113.318 114.845 -1.527 RESID 64 (G): C 174.669 174.669 175.199 -0.530 RESID 64 (G): CA 44.277 44.277 44.663 -0.386 RESID 64 (G): H 9.036 9.036 8.093 0.943 RESID 65 (D): N 120.277 120.277 124.979 -4.702 RESID 65 (D): HA 4.212 4.212 4.506 -0.294 RESID 65 (D): C 176.576 176.576 176.574 0.002 RESID 65 (D): CA 56.508 56.508 56.341 0.167 RESID 65 (D): CB 40.080 40.080 41.081 -1.000 RESID 65 (D): H 8.676 8.676 8.774 -0.098 RESID 66 (D): N 116.944 116.944 118.580 -1.636 RESID 66 (D): HA 4.361 4.361 4.589 -0.228 RESID 66 (D): C 177.502 177.502 176.187 1.315 RESID 66 (D): CA 53.703 53.703 54.147 -0.444 RESID 66 (D): CB 39.665 39.665 40.676 -1.011 RESID 66 (D): H 8.102 8.102 8.355 -0.253 RESID 67 (G): N 108.288 108.288 107.311 0.977 RESID 67 (G): C 177.938 177.938 173.848 4.090 RESID 67 (G): CA 45.716 45.716 44.688 1.028 RESID 67 (G): H 8.268 8.268 7.377 0.891 RESID 68 (K): N 119.172 119.172 121.431 -2.259 RESID 68 (K): HA 4.427 4.427 4.195 0.232 RESID 68 (K): C 175.786 175.786 176.706 -0.920 RESID 68 (K): CA 57.027 57.027 56.662 0.365 RESID 68 (K): CB 35.793 35.793 32.956 2.837 RESID 68 (K): H 8.483 8.483 7.713 0.770 RESID 69 (T): N 122.302 122.302 119.153 3.149 RESID 69 (T): HA 4.035 4.035 4.224 -0.189 RESID 69 (T): C 173.279 173.279 174.505 -1.226 RESID 69 (T): CA 64.029 64.029 63.743 0.286 RESID 69 (T): CB 68.428 68.428 69.434 -1.006 RESID 69 (T): H 9.858 9.858 8.434 1.424 RESID 70 (I): N 128.434 128.434 126.966 1.468 RESID 70 (I): HA 4.353 4.353 4.113 0.240 RESID 70 (I): C 174.805 174.805 175.080 -0.275 RESID 70 (I): CA 60.106 60.106 61.915 -1.809 RESID 70 (I): CB 37.453 37.453 37.063 0.390 RESID 70 (I): H 8.371 8.371 8.598 -0.227 RESID 71 (E): N 125.034 125.034 127.226 -2.192 RESID 71 (E): HA 5.036 5.036 4.927 0.109 RESID 71 (E): C 174.315 174.315 175.247 -0.932 RESID 71 (E): CA 53.513 53.513 55.065 -1.552 RESID 71 (E): CB 34.341 34.341 32.819 1.522 RESID 71 (E): H 8.709 8.709 8.593 0.116 RESID 72 (Y): N 117.954 117.954 121.921 -3.967 RESID 72 (Y): HA 5.219 5.219 5.006 0.213 RESID 72 (Y): C 173.198 173.198 174.994 -1.796 RESID 72 (Y): CA 56.537 56.537 56.865 -0.328 RESID 72 (Y): CB 41.809 41.809 41.509 0.300 RESID 72 (Y): H 9.301 9.301 9.506 -0.205 RESID 73 (L): N 127.621 127.621 124.338 3.283 RESID 73 (L): HA 3.630 3.630 3.805 -0.175 RESID 73 (L): C 173.960 173.960 174.934 -0.974 RESID 73 (L): CA 52.913 52.913 54.120 -1.207 RESID 73 (L): CB 38.946 38.946 41.401 -2.455 RESID 73 (L): H 7.464 7.464 8.023 -0.559 RESID 74 (V): N 129.811 129.811 126.879 2.932 RESID 74 (V): HA 3.975 3.975 3.924 0.051 RESID 74 (V): C 173.960 173.960 175.198 -1.238 RESID 74 (V): CA 62.013 62.013 60.978 1.034 RESID 74 (V): CB 33.650 33.650 31.653 1.997 RESID 74 (V): H 9.114 9.114 8.241 0.873 RESID 75 (K): N 124.830 124.830 129.219 -4.389 RESID 75 (K): HA 4.314 4.314 4.457 -0.143 RESID 75 (K): C 175.105 175.105 175.452 -0.347 RESID 75 (K): CA 54.221 54.221 54.795 -0.574 RESID 75 (K): CB 33.511 33.511 32.107 1.404 RESID 75 (K): H 8.239 8.239 8.843 -0.604 RESID 76 (W): N 129.121 129.121 126.583 2.538 RESID 76 (W): HA 4.855 4.855 5.100 -0.245 RESID 76 (W): C 177.148 177.148 177.347 -0.199 RESID 76 (W): CA 55.856 55.856 56.664 -0.808 RESID 76 (W): CB 31.437 31.437 30.423 1.014 RESID 76 (W): H 9.097 9.097 8.449 0.648 RESID 77 (T): N 117.433 117.433 116.794 0.639 RESID 77 (T): HA 4.106 4.106 4.172 -0.066 RESID 77 (T): C 174.996 174.996 175.481 -0.485 RESID 77 (T): CA 64.410 64.410 64.806 -0.397 RESID 77 (T): CB 69.516 69.516 69.227 0.289 RESID 77 (T): H 9.012 9.012 8.803 0.209 RESID 78 (D): N 119.514 119.514 119.635 -0.121 RESID 78 (D): HA 4.429 4.429 4.671 -0.242 RESID 78 (D): C 174.996 174.996 177.075 -2.079 RESID 78 (D): CA 54.957 54.957 56.548 -1.591 RESID 78 (D): CB 40.082 40.082 40.917 -0.835 RESID 78 (D): H 8.805 8.805 8.590 0.215 RESID 79 (M): N 115.174 115.174 120.431 -5.257 RESID 79 (M): HA 4.750 4.750 4.465 0.285 RESID 79 (M): C 175.350 175.350 175.835 -0.485 RESID 79 (M): CA 55.038 55.038 53.772 1.266 RESID 79 (M): CB 34.134 34.134 30.761 3.373 RESID 79 (M): H 7.648 7.648 8.342 -0.694 RESID 80 (S): N 110.575 110.575 115.697 -5.122 RESID 80 (S): HA 4.291 4.291 4.315 -0.024 RESID 80 (S): C 174.342 174.342 176.196 -1.854 RESID 80 (S): CA 60.200 60.200 61.173 -0.973 RESID 80 (S): CB 63.500 63.500 63.018 0.482 RESID 80 (S): H 8.065 8.065 7.735 0.330 RESID 81 (D): N 120.165 120.165 121.955 -1.790 RESID 81 (D): HA 4.699 4.699 4.612 0.087 RESID 81 (D): C 175.568 175.568 175.304 0.264 RESID 81 (D): CA 54.303 54.303 53.049 1.254 RESID 81 (D): CB 41.186 41.186 40.024 1.162 RESID 81 (D): H 8.101 8.101 8.222 -0.121 RESID 82 (A): N 127.921 127.921 123.867 4.054 RESID 82 (A): HA 5.039 5.039 4.284 0.755 RESID 82 (A): C 177.584 177.584 176.801 0.783 RESID 82 (A): CA 51.905 51.905 53.509 -1.604 RESID 82 (A): CB 19.752 19.752 19.663 0.089 RESID 82 (A): H 8.461 8.461 7.781 0.680 RESID 83 (T): N 111.593 111.593 116.485 -4.892 RESID 83 (T): HA 4.666 4.666 4.721 -0.055 RESID 83 (T): C 173.116 173.116 173.968 -0.852 RESID 83 (T): CA 59.588 59.588 59.614 -0.026 RESID 83 (T): CB 70.919 70.919 70.975 -0.056 RESID 83 (T): H 8.613 8.613 8.152 0.461 RESID 84 (W): N 123.175 123.175 126.516 -3.341 RESID 84 (W): HA 4.933 4.933 5.098 -0.165 RESID 84 (W): C 176.930 176.930 175.927 1.003 RESID 84 (W): CA 56.509 56.509 56.846 -0.337 RESID 84 (W): CB 29.570 29.570 29.406 0.164 RESID 84 (W): H 8.525 8.525 8.863 -0.338 RESID 85 (E): N 125.264 125.264 124.383 0.881 RESID 85 (E): HA 5.174 5.174 5.005 0.169 RESID 85 (E): CA 52.014 52.014 53.117 -1.103 RESID 85 (E): CB 32.336 32.336 31.884 0.452 RESID 85 (E): H 9.790 9.790 9.300 0.490 RESID 86 (P): HA 4.703 4.703 4.922 -0.219 RESID 86 (P): C 178.210 178.210 177.986 0.224 RESID 86 (P): CA 62.676 62.676 62.995 -0.319 RESID 86 (P): CB 32.373 32.373 32.348 0.025 RESID 87 (Q): N 118.980 118.980 124.312 -5.332 RESID 87 (Q): HA 4.080 4.080 4.051 0.029 RESID 87 (Q): C 176.385 176.385 176.524 -0.139 RESID 87 (Q): CA 59.642 59.642 58.535 1.107 RESID 87 (Q): CB 28.948 28.948 27.668 1.280 RESID 87 (Q): H 8.525 8.525 8.424 0.101 RESID 88 (D): N 116.080 116.080 119.096 -3.016 RESID 88 (D): HA 4.539 4.539 4.446 0.093 RESID 88 (D): C 176.303 176.303 176.770 -0.467 RESID 88 (D): CA 55.910 55.910 56.487 -0.577 RESID 88 (D): CB 39.942 39.942 40.800 -0.858 RESID 88 (D): H 8.632 8.632 8.665 -0.033 RESID 89 (N): N 116.500 116.500 116.473 0.027 RESID 89 (N): HA 5.008 5.008 4.756 0.252 RESID 89 (N): C 174.505 174.505 176.107 -1.602 RESID 89 (N): CA 52.368 52.368 53.976 -1.608 RESID 89 (N): CB 39.665 39.665 40.341 -0.676 RESID 89 (N): H 8.337 8.337 8.142 0.195 RESID 90 (V): N 119.615 119.615 121.441 -1.826 RESID 90 (V): HA 4.642 4.642 3.916 0.726 RESID 90 (V): C 174.451 174.451 175.381 -0.930 RESID 90 (V): CA 61.441 61.441 63.152 -1.711 RESID 90 (V): CB 33.304 33.304 32.355 0.949 RESID 90 (V): H 7.349 7.349 7.694 -0.345 RESID 91 (D): N 128.142 128.142 124.952 3.190 RESID 91 (D): HA 4.357 4.357 4.492 -0.135 RESID 91 (D): C 177.475 177.475 177.110 0.365 RESID 91 (D): CA 55.283 55.283 54.876 0.407 RESID 91 (D): CB 42.154 42.154 42.226 -0.072 RESID 91 (D): H 8.512 8.512 8.299 0.213 RESID 92 (S): N 122.911 122.911 122.563 0.348 RESID 92 (S): HA 3.903 3.903 4.177 -0.274 RESID 92 (S): C 176.603 176.603 175.962 0.641 RESID 92 (S): CA 61.686 61.686 61.485 0.201 RESID 92 (S): CB 62.551 62.551 63.187 -0.636 RESID 92 (S): H 8.854 8.854 8.844 0.010 RESID 93 (T): N 118.505 118.505 118.569 -0.064 RESID 93 (T): HA 3.938 3.938 3.978 -0.040 RESID 93 (T): C 176.521 176.521 176.157 0.364 RESID 93 (T): CA 66.072 66.072 66.427 -0.355 RESID 93 (T): CB 68.129 68.129 68.950 -0.821 RESID 93 (T): H 8.580 8.580 7.761 0.819 RESID 94 (L): N 120.120 120.120 121.245 -1.125 RESID 94 (L): HA 4.044 4.044 4.187 -0.143 RESID 94 (L): C 180.362 180.362 178.796 1.566 RESID 94 (L): CA 57.213 57.213 57.847 -0.634 RESID 94 (L): CB 41.687 41.687 40.906 0.781 RESID 94 (L): H 7.415 7.415 8.643 -1.228 RESID 95 (V): N 120.455 120.455 120.359 0.096 RESID 95 (V): HA 3.098 3.098 3.384 -0.286 RESID 95 (V): C 177.338 177.338 177.171 0.167 RESID 95 (V): CA 66.726 66.726 65.933 0.793 RESID 95 (V): CB 31.368 31.368 31.477 -0.109 RESID 95 (V): H 7.151 7.151 8.187 -1.036 RESID 96 (L): N 120.561 120.561 120.129 0.432 RESID 96 (L): HA 4.055 4.055 4.016 0.039 RESID 96 (L): C 179.245 179.245 177.644 1.601 RESID 96 (L): CA 58.060 58.060 57.490 0.570 RESID 96 (L): CB 41.330 41.330 41.730 -0.400 RESID 96 (L): H 7.900 7.900 7.681 0.219 RESID 97 (L): N 118.021 118.021 117.388 0.633 RESID 97 (L): HA 4.045 4.045 3.940 0.105 RESID 97 (L): C 179.409 179.409 177.955 1.454 RESID 97 (L): CA 57.648 57.648 57.379 0.269 RESID 97 (L): CB 41.670 41.670 41.480 0.190 RESID 97 (L): H 7.610 7.610 7.483 0.127 RESID 98 (Y): N 120.085 120.085 118.265 1.820 RESID 98 (Y): HA 4.291 4.291 4.282 0.009 RESID 98 (Y): C 177.910 177.910 177.528 0.382 RESID 98 (Y): CA 60.678 60.678 60.473 0.205 RESID 98 (Y): CB 37.798 37.798 40.169 -2.371 RESID 98 (Y): H 7.486 7.486 7.530 -0.044 RESID 99 (Q): N 119.291 119.291 117.292 1.999 RESID 99 (Q): HA 3.768 3.768 3.940 -0.172 RESID 99 (Q): C 178.210 178.210 177.459 0.751 RESID 99 (Q): CA 58.090 58.090 58.581 -0.491 RESID 99 (Q): CB 28.395 28.395 28.693 -0.298 RESID 99 (Q): H 8.486 8.486 7.850 0.636 RESID 100 (Q): N 116.903 116.903 115.081 1.822 RESID 100 (Q): HA 4.119 4.119 4.150 -0.031 RESID 100 (Q): C 176.603 176.603 177.255 -0.652 RESID 100 (Q): CA 57.163 57.163 56.929 0.234 RESID 100 (Q): CB 28.533 28.533 28.869 -0.335 RESID 100 (Q): H 8.028 8.028 7.827 0.201 RESID 101 (Q): N 117.138 117.138 116.437 0.701 RESID 101 (Q): HA 4.256 4.256 4.195 0.061 RESID 101 (Q): C 175.786 175.786 176.570 -0.784 RESID 101 (Q): CA 55.719 55.719 55.883 -0.164 RESID 101 (Q): CB 28.965 28.965 29.380 -0.415 RESID 101 (Q): H 7.518 7.518 7.363 0.155 RESID 102 (Q): N 120.384 120.384 118.798 1.586 RESID 102 (Q): HA 4.440 4.440 4.258 0.182 RESID 102 (Q): CA 53.431 53.431 53.755 -0.324 RESID 102 (Q): CB 27.980 27.980 28.410 -0.430 RESID 102 (Q): H 7.689 7.689 7.282 0.407 RESID 103 (P): HA 4.392 4.392 4.424 -0.032 RESID 103 (P): C 176.875 176.875 175.939 0.936 RESID 103 (P): CA 63.110 63.110 63.357 -0.247 RESID 103 (P): CB 31.883 31.883 31.263 0.620 RESID 104 (M): N 120.498 120.498 123.405 -2.907 RESID 104 (M): HA 4.429 4.429 4.165 0.264 RESID 104 (M): C 175.786 175.786 175.599 0.187 RESID 104 (M): CA 55.365 55.365 57.900 -2.535 RESID 104 (M): CB 32.682 32.682 33.053 -0.371 RESID 104 (M): H 8.461 8.461 7.977 0.484 RESID 105 (N): N 120.052 120.052 117.426 2.626 RESID 105 (N): HA 4.723 4.723 4.791 -0.068 RESID 105 (N): C 173.933 173.933 174.132 -0.199 RESID 105 (N): CA 53.322 53.322 53.337 -0.015 RESID 105 (N): CB 38.974 38.974 38.278 0.696 RESID 105 (N): H 8.439 8.439 8.149 0.290 N HA C CA CB H RESID 51 (E): 1.714 0.080 -0.532 -0.846 0.087 0.699 RESID 52 (Y): -0.797 -0.087 0.599 -0.712 0.557 -0.063 RESID 53 (A): -0.841 -0.355 0.834 -0.739 -0.645 -0.605 RESID 54 (V): -3.192 0.064 0.851 0.720 0.789 -0.495 RESID 55 (A): 0.575 0.404 -1.283 0.781 1.373 0.305 RESID 56 (E): -2.416 0.062 -0.494 -0.715 1.345 0.657 RESID 57 (S): -1.368 -0.062 -0.645 -0.152 -1.658 0.172 RESID 58 (V): -0.783 0.026 0.145 -1.181 0.352 0.054 RESID 59 (I): -2.965 0.106 0.906 1.238 0.171 0.566 RESID 60 (G): 0.788 ----- -1.314 0.986 ----- 0.103 RESID 61 (K): -1.748 0.571 -1.268 0.107 1.484 -0.028 RESID 62 (R): -2.874 -0.032 -1.621 0.639 0.119 0.250 RESID 63 (V): -4.772 0.209 0.620 0.037 -0.206 -0.418 RESID 64 (G): -1.527 ----- -0.530 -0.386 ----- 0.943 RESID 65 (D): -4.702 -0.294 0.002 0.167 -1.000 -0.098 RESID 66 (D): -1.636 -0.228 1.315 -0.444 -1.011 -0.253 RESID 67 (G): 0.977 ----- 4.090 1.028 ----- 0.891 RESID 68 (K): -2.259 0.232 -0.920 0.365 2.837 0.770 RESID 69 (T): 3.149 -0.189 -1.226 0.286 -1.006 1.424 RESID 70 (I): 1.468 0.240 -0.275 -1.809 0.390 -0.227 RESID 71 (E): -2.192 0.109 -0.932 -1.552 1.522 0.116 RESID 72 (Y): -3.967 0.213 -1.796 -0.328 0.300 -0.205 RESID 73 (L): 3.283 -0.175 -0.974 -1.207 -2.455 -0.559 RESID 74 (V): 2.932 0.051 -1.238 1.034 1.997 0.873 RESID 75 (K): -4.389 -0.143 -0.347 -0.574 1.404 -0.604 RESID 76 (W): 2.538 -0.245 -0.199 -0.808 1.014 0.648 RESID 77 (T): 0.639 -0.066 -0.485 -0.397 0.289 0.209 RESID 78 (D): -0.121 -0.242 -2.079 -1.591 -0.835 0.215 RESID 79 (M): -5.257 0.285 -0.485 1.266 3.373 -0.694 RESID 80 (S): -5.122 -0.024 -1.854 -0.973 0.482 0.330 RESID 81 (D): -1.790 0.087 0.264 1.254 1.162 -0.121 RESID 82 (A): 4.054 0.755 0.783 -1.604 0.089 0.680 RESID 83 (T): -4.892 -0.055 -0.852 -0.026 -0.056 0.461 RESID 84 (W): -3.341 -0.165 1.003 -0.337 0.164 -0.338 RESID 85 (E): 0.881 0.169 ----- -1.103 0.452 0.490 RESID 86 (P): ----- -0.219 0.224 -0.319 0.025 ----- RESID 87 (Q): -5.332 0.029 -0.139 1.107 1.280 0.101 RESID 88 (D): -3.016 0.093 -0.467 -0.577 -0.858 -0.033 RESID 89 (N): 0.027 0.252 -1.602 -1.608 -0.676 0.195 RESID 90 (V): -1.826 0.726 -0.930 -1.711 0.949 -0.345 RESID 91 (D): 3.190 -0.135 0.365 0.407 -0.072 0.213 RESID 92 (S): 0.348 -0.274 0.641 0.201 -0.636 0.010 RESID 93 (T): -0.064 -0.040 0.364 -0.355 -0.821 0.819 RESID 94 (L): -1.125 -0.143 1.566 -0.634 0.781 -1.228 RESID 95 (V): 0.096 -0.286 0.167 0.793 -0.109 -1.036 RESID 96 (L): 0.432 0.039 1.601 0.570 -0.400 0.219 RESID 97 (L): 0.633 0.105 1.454 0.269 0.190 0.127 RESID 98 (Y): 1.820 0.009 0.382 0.205 -2.371 -0.044 RESID 99 (Q): 1.999 -0.172 0.751 -0.491 -0.298 0.636 RESID 100 (Q): 1.822 -0.031 -0.652 0.234 -0.335 0.201 RESID 101 (Q): 0.701 0.061 -0.784 -0.164 -0.415 0.155 RESID 102 (Q): 1.586 0.182 ----- -0.324 -0.430 0.407 RESID 103 (P): ----- -0.032 0.936 -0.247 0.620 ----- RESID 104 (M): -2.907 0.264 0.187 -2.535 -0.371 0.484 RESID 105 (N): 2.626 -0.068 -0.199 -0.015 0.696 0.290 DATA CS_STAT_INFO N RMS: 2.626 ppm Count: 54 Average Difference: 0.754 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 59 Average Difference: -0.027 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 54 Average Difference: 0.093 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 56 Average Difference: 0.220 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 53 Average Difference: -0.204 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 54 Average Difference: -0.129 +/- 0.514 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 50 (L): N 121.638 121.638 125.272 -3.634 RESID 50 (L): HA 4.220 4.220 4.366 -0.146 RESID 50 (L): C 177.393 177.393 177.081 0.312 RESID 50 (L): CA 55.098 55.098 54.891 0.207 RESID 50 (L): CB 42.293 42.293 42.432 -0.139 RESID 50 (L): H 8.002 8.002 8.364 -0.362 RESID 51 (E): N 120.898 120.898 123.748 -2.850 RESID 51 (E): HA 4.104 4.104 4.124 -0.020 RESID 51 (E): C 175.840 175.840 176.562 -0.722 RESID 51 (E): CA 56.564 56.564 57.505 -0.941 RESID 51 (E): CB 29.821 29.821 29.985 -0.164 RESID 51 (E): H 8.544 8.544 8.802 -0.258 RESID 52 (Y): N 118.796 118.796 118.675 0.121 RESID 52 (Y): HA 4.452 4.452 4.624 -0.172 RESID 52 (Y): C 174.723 174.723 175.446 -0.723 RESID 52 (Y): CA 57.109 57.109 56.913 0.196 RESID 52 (Y): CB 38.430 38.430 39.346 -0.916 RESID 52 (Y): H 7.787 7.787 7.682 0.105 RESID 53 (A): N 125.078 125.078 123.558 1.520 RESID 53 (A): HA 4.342 4.342 4.374 -0.032 RESID 53 (A): C 176.467 176.467 176.378 0.089 RESID 53 (A): CA 51.932 51.932 52.484 -0.552 RESID 53 (A): CB 20.153 20.153 19.288 0.865 RESID 53 (A): H 7.848 7.848 8.426 -0.578 RESID 54 (V): N 120.277 120.277 121.606 -1.329 RESID 54 (V): HA 4.448 4.448 4.430 0.018 RESID 54 (V): C 175.867 175.867 175.530 0.337 RESID 54 (V): CA 61.333 61.333 61.164 0.169 RESID 54 (V): CB 33.990 33.990 34.608 -0.618 RESID 54 (V): H 8.622 8.622 8.407 0.215 RESID 55 (A): N 131.772 131.772 129.766 2.006 RESID 55 (A): HA 3.805 3.805 3.456 0.349 RESID 55 (A): C 175.758 175.758 177.212 -1.454 RESID 55 (A): CA 52.831 52.831 52.160 0.671 RESID 55 (A): CB 19.061 19.061 17.838 1.223 RESID 55 (A): H 8.973 8.973 8.456 0.517 RESID 56 (E): N 123.274 123.274 125.195 -1.921 RESID 56 (E): HA 4.243 4.243 4.252 -0.009 RESID 56 (E): C 176.058 176.058 176.721 -0.663 RESID 56 (E): CA 57.245 57.245 57.994 -0.749 RESID 56 (E): CB 32.059 32.059 30.703 1.356 RESID 56 (E): H 9.357 9.357 8.749 0.608 RESID 57 (S): N 108.822 108.822 110.573 -1.751 RESID 57 (S): HA 4.406 4.406 4.530 -0.124 RESID 57 (S): C 171.400 171.400 172.099 -0.699 RESID 57 (S): CA 57.463 57.463 57.359 0.104 RESID 57 (S): CB 64.855 64.855 66.894 -2.039 RESID 57 (S): H 7.646 7.646 7.493 0.153 RESID 58 (V): N 121.411 121.411 121.786 -0.375 RESID 58 (V): HA 4.441 4.441 4.388 0.053 RESID 58 (V): C 175.731 175.731 175.270 0.461 RESID 58 (V): CA 61.133 61.133 61.885 -0.752 RESID 58 (V): CB 32.958 32.958 32.436 0.522 RESID 58 (V): H 8.566 8.566 8.691 -0.125 RESID 59 (I): N 116.198 116.198 119.916 -3.718 RESID 59 (I): HA 4.642 4.642 4.686 -0.044 RESID 59 (I): C 175.568 175.568 174.668 0.900 RESID 59 (I): CA 60.514 60.514 59.694 0.820 RESID 59 (I): CB 39.527 39.527 39.081 0.446 RESID 59 (I): H 8.840 8.840 8.218 0.622 RESID 60 (G): N 110.098 110.098 108.911 1.187 RESID 60 (G): C 170.392 170.392 171.976 -1.584 RESID 60 (G): CA 45.775 45.775 44.511 1.264 RESID 60 (G): H 6.985 6.985 7.368 -0.383 RESID 61 (K): N 121.033 121.033 122.748 -1.715 RESID 61 (K): HA 5.398 5.398 4.866 0.532 RESID 61 (K): C 173.879 173.879 175.354 -1.475 RESID 61 (K): CA 56.019 56.019 55.905 0.114 RESID 61 (K): CB 36.969 36.969 35.154 1.815 RESID 61 (K): H 8.677 8.677 8.718 -0.041 RESID 62 (R): N 124.198 124.198 127.671 -3.473 RESID 62 (R): HA 4.677 4.677 4.669 0.008 RESID 62 (R): C 172.626 172.626 174.738 -2.112 RESID 62 (R): CA 54.412 54.412 53.425 0.987 RESID 62 (R): CB 32.405 32.405 30.892 1.514 RESID 62 (R): H 9.334 9.334 9.138 0.196 RESID 63 (V): N 119.879 119.879 124.864 -4.985 RESID 63 (V): HA 4.328 4.328 4.045 0.283 RESID 63 (V): C 176.576 176.576 176.196 0.380 RESID 63 (V): CA 61.550 61.550 61.804 -0.254 RESID 63 (V): CB 32.198 32.198 32.360 -0.162 RESID 63 (V): H 8.093 8.093 8.415 -0.322 RESID 64 (G): N 113.318 113.318 115.815 -2.497 RESID 64 (G): C 174.669 174.669 175.399 -0.730 RESID 64 (G): CA 44.277 44.277 44.935 -0.658 RESID 64 (G): H 9.036 9.036 8.182 0.854 RESID 65 (D): N 120.277 120.277 124.219 -3.942 RESID 65 (D): HA 4.212 4.212 4.427 -0.215 RESID 65 (D): C 176.576 176.576 176.700 -0.124 RESID 65 (D): CA 56.508 56.508 56.266 0.242 RESID 65 (D): CB 40.080 40.080 40.965 -0.885 RESID 65 (D): H 8.676 8.676 8.822 -0.146 RESID 66 (D): N 116.944 116.944 117.860 -0.916 RESID 66 (D): HA 4.361 4.361 4.707 -0.346 RESID 66 (D): C 177.502 177.502 176.103 1.399 RESID 66 (D): CA 53.703 53.703 53.620 0.083 RESID 66 (D): CB 39.665 39.665 40.710 -1.045 RESID 66 (D): H 8.102 8.102 7.978 0.124 RESID 67 (G): N 108.288 108.288 107.248 1.040 RESID 67 (G): C 177.938 177.938 173.949 3.989 RESID 67 (G): CA 45.716 45.716 45.114 0.602 RESID 67 (G): H 8.268 8.268 7.784 0.484 RESID 68 (K): N 119.172 119.172 119.332 -0.160 RESID 68 (K): HA 4.427 4.427 4.365 0.062 RESID 68 (K): C 175.786 175.786 176.731 -0.945 RESID 68 (K): CA 57.027 57.027 55.557 1.470 RESID 68 (K): CB 35.793 35.793 33.256 2.537 RESID 68 (K): H 8.483 8.483 7.769 0.714 RESID 69 (T): N 122.302 122.302 115.661 6.641 RESID 69 (T): HA 4.035 4.035 4.158 -0.123 RESID 69 (T): C 173.279 173.279 174.542 -1.263 RESID 69 (T): CA 64.029 64.029 63.035 0.994 RESID 69 (T): CB 68.428 68.428 69.182 -0.754 RESID 69 (T): H 9.858 9.858 8.255 1.603 RESID 70 (I): N 128.434 128.434 127.285 1.149 RESID 70 (I): HA 4.353 4.353 4.318 0.035 RESID 70 (I): C 174.805 174.805 175.108 -0.303 RESID 70 (I): CA 60.106 60.106 61.608 -1.502 RESID 70 (I): CB 37.453 37.453 38.329 -0.876 RESID 70 (I): H 8.371 8.371 8.405 -0.034 RESID 71 (E): N 125.034 125.034 124.473 0.561 RESID 71 (E): HA 5.036 5.036 4.822 0.214 RESID 71 (E): C 174.315 174.315 174.889 -0.574 RESID 71 (E): CA 53.513 53.513 54.797 -1.284 RESID 71 (E): CB 34.341 34.341 34.281 0.060 RESID 71 (E): H 8.709 8.709 8.408 0.301 RESID 72 (Y): N 117.954 117.954 119.912 -1.958 RESID 72 (Y): HA 5.219 5.219 4.977 0.242 RESID 72 (Y): C 173.198 173.198 174.484 -1.286 RESID 72 (Y): CA 56.537 56.537 57.557 -1.020 RESID 72 (Y): CB 41.809 41.809 41.699 0.110 RESID 72 (Y): H 9.301 9.301 9.334 -0.033 RESID 73 (L): N 127.621 127.621 125.151 2.470 RESID 73 (L): HA 3.630 3.630 3.985 -0.355 RESID 73 (L): C 173.960 173.960 174.673 -0.713 RESID 73 (L): CA 52.913 52.913 53.374 -0.461 RESID 73 (L): CB 38.946 38.946 41.577 -2.631 RESID 73 (L): H 7.464 7.464 8.621 -1.157 RESID 74 (V): N 129.811 129.811 128.314 1.497 RESID 74 (V): HA 3.975 3.975 4.214 -0.239 RESID 74 (V): C 173.960 173.960 174.343 -0.383 RESID 74 (V): CA 62.013 62.013 61.176 0.837 RESID 74 (V): CB 33.650 33.650 33.298 0.352 RESID 74 (V): H 9.114 9.114 8.610 0.504 RESID 75 (K): N 124.830 124.830 128.336 -3.506 RESID 75 (K): HA 4.314 4.314 4.531 -0.217 RESID 75 (K): C 175.105 175.105 174.952 0.153 RESID 75 (K): CA 54.221 54.221 54.153 0.068 RESID 75 (K): CB 33.511 33.511 32.280 1.231 RESID 75 (K): H 8.239 8.239 8.791 -0.552 RESID 76 (W): N 129.121 129.121 126.596 2.525 RESID 76 (W): HA 4.855 4.855 4.986 -0.131 RESID 76 (W): C 177.148 177.148 177.339 -0.191 RESID 76 (W): CA 55.856 55.856 57.016 -1.160 RESID 76 (W): CB 31.437 31.437 30.278 1.159 RESID 76 (W): H 9.097 9.097 8.283 0.814 RESID 77 (T): N 117.433 117.433 115.965 1.468 RESID 77 (T): HA 4.106 4.106 4.144 -0.038 RESID 77 (T): C 174.996 174.996 175.491 -0.495 RESID 77 (T): CA 64.410 64.410 64.003 0.407 RESID 77 (T): CB 69.516 69.516 69.296 0.220 RESID 77 (T): H 9.012 9.012 8.761 0.251 RESID 78 (D): N 119.514 119.514 120.645 -1.131 RESID 78 (D): HA 4.429 4.429 4.542 -0.113 RESID 78 (D): C 174.996 174.996 176.999 -2.003 RESID 78 (D): CA 54.957 54.957 56.851 -1.894 RESID 78 (D): CB 40.082 40.082 41.395 -1.313 RESID 78 (D): H 8.805 8.805 8.215 0.590 RESID 79 (M): N 115.174 115.174 114.870 0.304 RESID 79 (M): HA 4.750 4.750 4.579 0.171 RESID 79 (M): C 175.350 175.350 174.990 0.360 RESID 79 (M): CA 55.038 55.038 57.579 -2.541 RESID 79 (M): CB 34.134 34.134 34.528 -0.394 RESID 79 (M): H 7.648 7.648 9.076 -1.428 RESID 80 (S): N 110.575 110.575 114.371 -3.796 RESID 80 (S): HA 4.291 4.291 4.590 -0.299 RESID 80 (S): C 174.342 174.342 175.006 -0.664 RESID 80 (S): CA 60.200 60.200 57.619 2.581 RESID 80 (S): CB 63.500 63.500 63.298 0.202 RESID 80 (S): H 8.065 8.065 8.407 -0.342 RESID 81 (D): N 120.165 120.165 121.846 -1.681 RESID 81 (D): HA 4.699 4.699 4.571 0.128 RESID 81 (D): C 175.568 175.568 175.376 0.192 RESID 81 (D): CA 54.303 54.303 54.715 -0.411 RESID 81 (D): CB 41.186 41.186 40.496 0.690 RESID 81 (D): H 8.101 8.101 8.338 -0.237 RESID 82 (A): N 127.921 127.921 122.055 5.866 RESID 82 (A): HA 5.039 5.039 4.861 0.178 RESID 82 (A): C 177.584 177.584 177.127 0.457 RESID 82 (A): CA 51.905 51.905 52.480 -0.576 RESID 82 (A): CB 19.752 19.752 18.344 1.408 RESID 82 (A): H 8.461 8.461 7.691 0.770 RESID 83 (T): N 111.593 111.593 117.032 -5.439 RESID 83 (T): HA 4.666 4.666 4.628 0.038 RESID 83 (T): C 173.116 173.116 174.054 -0.938 RESID 83 (T): CA 59.588 59.588 59.629 -0.041 RESID 83 (T): CB 70.919 70.919 71.077 -0.158 RESID 83 (T): H 8.613 8.613 7.889 0.724 RESID 84 (W): N 123.175 123.175 126.757 -3.582 RESID 84 (W): HA 4.933 4.933 5.266 -0.333 RESID 84 (W): C 176.930 176.930 175.926 1.004 RESID 84 (W): CA 56.509 56.509 56.625 -0.116 RESID 84 (W): CB 29.570 29.570 29.578 -0.009 RESID 84 (W): H 8.525 8.525 8.825 -0.300 RESID 85 (E): N 125.264 125.264 123.776 1.488 RESID 85 (E): HA 5.174 5.174 5.031 0.143 RESID 85 (E): CA 52.014 52.014 53.181 -1.167 RESID 85 (E): CB 32.336 32.336 31.828 0.508 RESID 85 (E): H 9.790 9.790 9.330 0.460 RESID 86 (P): HA 4.703 4.703 4.687 0.016 RESID 86 (P): C 178.210 178.210 178.147 0.063 RESID 86 (P): CA 62.676 62.676 63.163 -0.487 RESID 86 (P): CB 32.373 32.373 32.975 -0.602 RESID 87 (Q): N 118.980 118.980 121.849 -2.869 RESID 87 (Q): HA 4.080 4.080 4.052 0.028 RESID 87 (Q): C 176.385 176.385 176.495 -0.110 RESID 87 (Q): CA 59.642 59.642 59.397 0.245 RESID 87 (Q): CB 28.948 28.948 28.150 0.798 RESID 87 (Q): H 8.525 8.525 8.902 -0.377 RESID 88 (D): N 116.080 116.080 114.754 1.326 RESID 88 (D): HA 4.539 4.539 4.483 0.056 RESID 88 (D): C 176.303 176.303 176.463 -0.160 RESID 88 (D): CA 55.910 55.910 55.177 0.733 RESID 88 (D): CB 39.942 39.942 40.315 -0.372 RESID 88 (D): H 8.632 8.632 8.383 0.249 RESID 89 (N): N 116.500 116.500 117.441 -0.941 RESID 89 (N): HA 5.008 5.008 4.769 0.239 RESID 89 (N): C 174.505 174.505 175.977 -1.472 RESID 89 (N): CA 52.368 52.368 54.132 -1.764 RESID 89 (N): CB 39.665 39.665 40.092 -0.427 RESID 89 (N): H 8.337 8.337 8.018 0.319 RESID 90 (V): N 119.615 119.615 121.241 -1.626 RESID 90 (V): HA 4.642 4.642 3.973 0.669 RESID 90 (V): C 174.451 174.451 175.728 -1.277 RESID 90 (V): CA 61.441 61.441 63.269 -1.828 RESID 90 (V): CB 33.304 33.304 32.226 1.078 RESID 90 (V): H 7.349 7.349 7.789 -0.440 RESID 91 (D): N 128.142 128.142 127.174 0.968 RESID 91 (D): HA 4.357 4.357 4.437 -0.080 RESID 91 (D): C 177.475 177.475 177.188 0.287 RESID 91 (D): CA 55.283 55.283 55.313 -0.030 RESID 91 (D): CB 42.154 42.154 42.009 0.145 RESID 91 (D): H 8.512 8.512 8.377 0.135 RESID 92 (S): N 122.911 122.911 122.325 0.586 RESID 92 (S): HA 3.903 3.903 4.179 -0.276 RESID 92 (S): C 176.603 176.603 176.148 0.455 RESID 92 (S): CA 61.686 61.686 60.825 0.861 RESID 92 (S): CB 62.551 62.551 63.210 -0.659 RESID 92 (S): H 8.854 8.854 8.858 -0.004 RESID 93 (T): N 118.505 118.505 119.793 -1.288 RESID 93 (T): HA 3.938 3.938 3.992 -0.054 RESID 93 (T): C 176.521 176.521 176.569 -0.048 RESID 93 (T): CA 66.072 66.072 66.447 -0.375 RESID 93 (T): CB 68.129 68.129 68.720 -0.591 RESID 93 (T): H 8.580 8.580 7.676 0.904 RESID 94 (L): N 120.120 120.120 121.957 -1.837 RESID 94 (L): HA 4.044 4.044 3.891 0.153 RESID 94 (L): C 180.362 180.362 178.641 1.721 RESID 94 (L): CA 57.213 57.213 57.927 -0.714 RESID 94 (L): CB 41.687 41.687 41.316 0.371 RESID 94 (L): H 7.415 7.415 8.908 -1.493 RESID 95 (V): N 120.455 120.455 119.041 1.414 RESID 95 (V): HA 3.098 3.098 3.448 -0.350 RESID 95 (V): C 177.338 177.338 178.001 -0.663 RESID 95 (V): CA 66.726 66.726 66.243 0.483 RESID 95 (V): CB 31.368 31.368 30.635 0.733 RESID 95 (V): H 7.151 7.151 8.074 -0.923 RESID 96 (L): N 120.561 120.561 120.382 0.179 RESID 96 (L): HA 4.055 4.055 4.031 0.024 RESID 96 (L): C 179.245 179.245 178.560 0.685 RESID 96 (L): CA 58.060 58.060 58.361 -0.301 RESID 96 (L): CB 41.330 41.330 41.043 0.287 RESID 96 (L): H 7.900 7.900 8.069 -0.169 RESID 97 (L): N 118.021 118.021 115.901 2.120 RESID 97 (L): HA 4.045 4.045 4.006 0.039 RESID 97 (L): C 179.409 179.409 178.240 1.169 RESID 97 (L): CA 57.648 57.648 57.180 0.468 RESID 97 (L): CB 41.670 41.670 41.381 0.289 RESID 97 (L): H 7.610 7.610 7.312 0.298 RESID 98 (Y): N 120.085 120.085 119.108 0.977 RESID 98 (Y): HA 4.291 4.291 4.247 0.044 RESID 98 (Y): C 177.910 177.910 178.152 -0.242 RESID 98 (Y): CA 60.678 60.678 61.024 -0.346 RESID 98 (Y): CB 37.798 37.798 39.519 -1.721 RESID 98 (Y): H 7.486 7.486 7.421 0.065 RESID 99 (Q): N 119.291 119.291 118.017 1.274 RESID 99 (Q): HA 3.768 3.768 3.896 -0.128 RESID 99 (Q): C 178.210 178.210 178.672 -0.462 RESID 99 (Q): CA 58.090 58.090 58.996 -0.906 RESID 99 (Q): CB 28.395 28.395 28.523 -0.128 RESID 99 (Q): H 8.486 8.486 8.908 -0.422 RESID 100 (Q): N 116.903 116.903 116.511 0.392 RESID 100 (Q): HA 4.119 4.119 4.114 0.005 RESID 100 (Q): C 176.603 176.603 177.088 -0.485 RESID 100 (Q): CA 57.163 57.163 57.400 -0.237 RESID 100 (Q): CB 28.533 28.533 28.159 0.374 RESID 100 (Q): H 8.028 8.028 7.927 0.101 RESID 101 (Q): N 117.138 117.138 115.608 1.530 RESID 101 (Q): HA 4.256 4.256 4.279 -0.023 RESID 101 (Q): C 175.786 175.786 176.144 -0.358 RESID 101 (Q): CA 55.719 55.719 55.737 -0.018 RESID 101 (Q): CB 28.965 28.965 29.336 -0.371 RESID 101 (Q): H 7.518 7.518 7.398 0.120 RESID 102 (Q): N 120.384 120.384 120.023 0.361 RESID 102 (Q): HA 4.440 4.440 4.515 -0.075 RESID 102 (Q): CA 53.431 53.431 52.918 0.513 RESID 102 (Q): CB 27.980 27.980 28.692 -0.713 RESID 102 (Q): H 7.689 7.689 7.398 0.291 RESID 103 (P): HA 4.392 4.392 4.413 -0.021 RESID 103 (P): C 176.875 176.875 175.816 1.059 RESID 103 (P): CA 63.110 63.110 63.704 -0.594 RESID 103 (P): CB 31.883 31.883 31.718 0.165 RESID 104 (M): N 120.498 120.498 124.727 -4.229 RESID 104 (M): HA 4.429 4.429 4.485 -0.056 RESID 104 (M): C 175.786 175.786 175.788 -0.002 RESID 104 (M): CA 55.365 55.365 55.107 0.258 RESID 104 (M): CB 32.682 32.682 33.929 -1.247 RESID 104 (M): H 8.461 8.461 8.391 0.070 RESID 105 (N): N 120.052 120.052 120.425 -0.373 RESID 105 (N): HA 4.723 4.723 4.426 0.297 RESID 105 (N): C 173.933 173.933 174.212 -0.279 RESID 105 (N): CA 53.322 53.322 53.988 -0.666 RESID 105 (N): CB 38.974 38.974 38.331 0.643 RESID 105 (N): H 8.439 8.439 8.509 -0.070 N HA C CA CB H RESID 51 (E): -2.850 -0.020 -0.722 -0.941 -0.164 -0.258 RESID 52 (Y): 0.121 -0.172 -0.723 0.196 -0.916 0.105 RESID 53 (A): 1.520 -0.032 0.089 -0.552 0.865 -0.578 RESID 54 (V): -1.329 0.018 0.337 0.169 -0.618 0.215 RESID 55 (A): 2.006 0.349 -1.454 0.671 1.223 0.517 RESID 56 (E): -1.921 -0.009 -0.663 -0.749 1.356 0.608 RESID 57 (S): -1.751 -0.124 -0.699 0.104 -2.039 0.153 RESID 58 (V): -0.375 0.053 0.461 -0.752 0.522 -0.125 RESID 59 (I): -3.718 -0.044 0.900 0.820 0.446 0.622 RESID 60 (G): 1.187 ----- -1.584 1.264 ----- -0.383 RESID 61 (K): -1.715 0.532 -1.475 0.114 1.815 -0.041 RESID 62 (R): -3.473 0.008 -2.112 0.987 1.514 0.196 RESID 63 (V): -4.985 0.283 0.380 -0.254 -0.162 -0.322 RESID 64 (G): -2.497 ----- -0.730 -0.658 ----- 0.854 RESID 65 (D): -3.942 -0.215 -0.124 0.242 -0.885 -0.146 RESID 66 (D): -0.916 -0.346 1.399 0.083 -1.045 0.124 RESID 67 (G): 1.040 ----- 3.989 0.602 ----- 0.484 RESID 68 (K): -0.160 0.062 -0.945 1.470 2.537 0.714 RESID 69 (T): 6.641 -0.123 -1.263 0.994 -0.754 1.603 RESID 70 (I): 1.149 0.035 -0.303 -1.502 -0.876 -0.034 RESID 71 (E): 0.561 0.214 -0.574 -1.284 0.060 0.301 RESID 72 (Y): -1.958 0.242 -1.286 -1.020 0.110 -0.033 RESID 73 (L): 2.470 -0.355 -0.713 -0.461 -2.631 -1.157 RESID 74 (V): 1.497 -0.239 -0.383 0.837 0.352 0.504 RESID 75 (K): -3.506 -0.217 0.153 0.068 1.231 -0.552 RESID 76 (W): 2.525 -0.131 -0.191 -1.160 1.159 0.814 RESID 77 (T): 1.468 -0.038 -0.495 0.407 0.220 0.251 RESID 78 (D): -1.131 -0.113 -2.003 -1.894 -1.313 0.590 RESID 79 (M): 0.304 0.171 0.360 -2.541 -0.394 -1.428 RESID 80 (S): -3.796 -0.299 -0.664 2.581 0.202 -0.342 RESID 81 (D): -1.681 0.128 0.192 -0.411 0.690 -0.237 RESID 82 (A): 5.866 0.178 0.457 -0.576 1.408 0.770 RESID 83 (T): -5.439 0.038 -0.938 -0.041 -0.158 0.724 RESID 84 (W): -3.582 -0.333 1.004 -0.116 -0.009 -0.300 RESID 85 (E): 1.488 0.143 ----- -1.167 0.508 0.460 RESID 86 (P): ----- 0.016 0.063 -0.487 -0.602 ----- RESID 87 (Q): -2.869 0.028 -0.110 0.245 0.798 -0.377 RESID 88 (D): 1.326 0.056 -0.160 0.733 -0.372 0.249 RESID 89 (N): -0.941 0.239 -1.472 -1.764 -0.427 0.319 RESID 90 (V): -1.626 0.669 -1.277 -1.828 1.078 -0.440 RESID 91 (D): 0.968 -0.080 0.287 -0.030 0.145 0.135 RESID 92 (S): 0.586 -0.276 0.455 0.861 -0.659 -0.004 RESID 93 (T): -1.288 -0.054 -0.048 -0.375 -0.591 0.904 RESID 94 (L): -1.837 0.153 1.721 -0.714 0.371 -1.493 RESID 95 (V): 1.414 -0.350 -0.663 0.483 0.733 -0.923 RESID 96 (L): 0.179 0.024 0.685 -0.301 0.287 -0.169 RESID 97 (L): 2.120 0.039 1.169 0.468 0.289 0.298 RESID 98 (Y): 0.977 0.044 -0.242 -0.346 -1.721 0.065 RESID 99 (Q): 1.274 -0.128 -0.462 -0.906 -0.128 -0.422 RESID 100 (Q): 0.392 0.005 -0.485 -0.237 0.374 0.101 RESID 101 (Q): 1.530 -0.023 -0.358 -0.018 -0.371 0.120 RESID 102 (Q): 0.361 -0.075 ----- 0.513 -0.713 0.291 RESID 103 (P): ----- -0.021 1.059 -0.594 0.165 ----- RESID 104 (M): -4.229 -0.056 -0.002 0.258 -1.247 0.070 RESID 105 (N): -0.373 0.297 -0.279 -0.666 0.643 -0.070 DATA CS_STAT_INFO N RMS: 2.513 ppm Count: 54 Average Difference: 0.492 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 59 Average Difference: 0.002 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 54 Average Difference: 0.188 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 56 Average Difference: 0.160 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 53 Average Difference: -0.041 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 54 Average Difference: -0.055 +/- 0.573 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 50 (L): N 121.638 121.638 123.957 -2.319 RESID 50 (L): HA 4.220 4.220 4.713 -0.493 RESID 50 (L): C 177.393 177.393 176.752 0.641 RESID 50 (L): CA 55.098 55.098 53.886 1.212 RESID 50 (L): CB 42.293 42.293 41.197 1.096 RESID 50 (L): H 8.002 8.002 8.402 -0.400 RESID 51 (E): N 120.898 120.898 125.628 -4.730 RESID 51 (E): HA 4.104 4.104 4.229 -0.125 RESID 51 (E): C 175.840 175.840 175.197 0.643 RESID 51 (E): CA 56.564 56.564 55.289 1.275 RESID 51 (E): CB 29.821 29.821 26.975 2.846 RESID 51 (E): H 8.544 8.544 9.032 -0.488 RESID 52 (Y): N 118.796 118.796 121.224 -2.428 RESID 52 (Y): HA 4.452 4.452 4.563 -0.111 RESID 52 (Y): C 174.723 174.723 174.188 0.535 RESID 52 (Y): CA 57.109 57.109 57.669 -0.560 RESID 52 (Y): CB 38.430 38.430 38.496 -0.066 RESID 52 (Y): H 7.787 7.787 8.203 -0.416 RESID 53 (A): N 125.078 125.078 125.903 -0.825 RESID 53 (A): HA 4.342 4.342 4.815 -0.473 RESID 53 (A): C 176.467 176.467 175.505 0.962 RESID 53 (A): CA 51.932 51.932 51.012 0.920 RESID 53 (A): CB 20.153 20.153 21.897 -1.744 RESID 53 (A): H 7.848 7.848 8.167 -0.319 RESID 54 (V): N 120.277 120.277 119.675 0.602 RESID 54 (V): HA 4.448 4.448 4.432 0.016 RESID 54 (V): C 175.867 175.867 175.258 0.609 RESID 54 (V): CA 61.333 61.333 60.652 0.681 RESID 54 (V): CB 33.990 33.990 35.746 -1.756 RESID 54 (V): H 8.622 8.622 8.510 0.112 RESID 55 (A): N 131.772 131.772 128.117 3.655 RESID 55 (A): HA 3.805 3.805 3.513 0.292 RESID 55 (A): C 175.758 175.758 177.249 -1.491 RESID 55 (A): CA 52.831 52.831 52.101 0.730 RESID 55 (A): CB 19.061 19.061 17.857 1.204 RESID 55 (A): H 8.973 8.973 8.309 0.664 RESID 56 (E): N 123.274 123.274 125.712 -2.438 RESID 56 (E): HA 4.243 4.243 4.115 0.128 RESID 56 (E): C 176.058 176.058 176.549 -0.491 RESID 56 (E): CA 57.245 57.245 58.368 -1.123 RESID 56 (E): CB 32.059 32.059 30.624 1.435 RESID 56 (E): H 9.357 9.357 9.017 0.340 RESID 57 (S): N 108.822 108.822 109.903 -1.081 RESID 57 (S): HA 4.406 4.406 4.508 -0.102 RESID 57 (S): C 171.400 171.400 172.039 -0.639 RESID 57 (S): CA 57.463 57.463 57.683 -0.220 RESID 57 (S): CB 64.855 64.855 66.648 -1.793 RESID 57 (S): H 7.646 7.646 7.426 0.220 RESID 58 (V): N 121.411 121.411 121.649 -0.238 RESID 58 (V): HA 4.441 4.441 4.603 -0.162 RESID 58 (V): C 175.731 175.731 175.310 0.421 RESID 58 (V): CA 61.133 61.133 61.679 -0.546 RESID 58 (V): CB 32.958 32.958 32.745 0.213 RESID 58 (V): H 8.566 8.566 8.393 0.173 RESID 59 (I): N 116.198 116.198 118.540 -2.342 RESID 59 (I): HA 4.642 4.642 4.753 -0.111 RESID 59 (I): C 175.568 175.568 174.686 0.882 RESID 59 (I): CA 60.514 60.514 59.807 0.707 RESID 59 (I): CB 39.527 39.527 39.615 -0.088 RESID 59 (I): H 8.840 8.840 8.147 0.693 RESID 60 (G): N 110.098 110.098 108.512 1.586 RESID 60 (G): C 170.392 170.392 172.058 -1.666 RESID 60 (G): CA 45.775 45.775 44.288 1.487 RESID 60 (G): H 6.985 6.985 7.178 -0.193 RESID 61 (K): N 121.033 121.033 123.119 -2.086 RESID 61 (K): HA 5.398 5.398 5.132 0.266 RESID 61 (K): C 173.879 173.879 175.467 -1.588 RESID 61 (K): CA 56.019 56.019 55.423 0.596 RESID 61 (K): CB 36.969 36.969 35.559 1.410 RESID 61 (K): H 8.677 8.677 8.694 -0.017 RESID 62 (R): N 124.198 124.198 127.449 -3.251 RESID 62 (R): HA 4.677 4.677 4.718 -0.041 RESID 62 (R): C 172.626 172.626 174.456 -1.830 RESID 62 (R): CA 54.412 54.412 53.336 1.076 RESID 62 (R): CB 32.405 32.405 31.419 0.986 RESID 62 (R): H 9.334 9.334 9.183 0.151 RESID 63 (V): N 119.879 119.879 124.879 -5.000 RESID 63 (V): HA 4.328 4.328 4.113 0.215 RESID 63 (V): C 176.576 176.576 175.779 0.797 RESID 63 (V): CA 61.550 61.550 61.797 -0.247 RESID 63 (V): CB 32.198 32.198 32.573 -0.375 RESID 63 (V): H 8.093 8.093 8.594 -0.501 RESID 64 (G): N 113.318 113.318 114.716 -1.398 RESID 64 (G): C 174.669 174.669 174.644 0.025 RESID 64 (G): CA 44.277 44.277 44.635 -0.358 RESID 64 (G): H 9.036 9.036 8.082 0.954 RESID 65 (D): N 120.277 120.277 124.510 -4.233 RESID 65 (D): HA 4.212 4.212 4.513 -0.301 RESID 65 (D): C 176.576 176.576 176.615 -0.039 RESID 65 (D): CA 56.508 56.508 55.909 0.599 RESID 65 (D): CB 40.080 40.080 41.013 -0.933 RESID 65 (D): H 8.676 8.676 8.832 -0.156 RESID 66 (D): N 116.944 116.944 118.934 -1.990 RESID 66 (D): HA 4.361 4.361 4.593 -0.232 RESID 66 (D): C 177.502 177.502 175.966 1.536 RESID 66 (D): CA 53.703 53.703 54.050 -0.347 RESID 66 (D): CB 39.665 39.665 40.577 -0.912 RESID 66 (D): H 8.102 8.102 8.273 -0.171 RESID 67 (G): N 108.288 108.288 107.253 1.035 RESID 67 (G): C 177.938 177.938 173.844 4.094 RESID 67 (G): CA 45.716 45.716 44.793 0.923 RESID 67 (G): H 8.268 8.268 7.672 0.596 RESID 68 (K): N 119.172 119.172 120.631 -1.459 RESID 68 (K): HA 4.427 4.427 4.423 0.004 RESID 68 (K): C 175.786 175.786 176.850 -1.064 RESID 68 (K): CA 57.027 57.027 55.570 1.457 RESID 68 (K): CB 35.793 35.793 33.629 2.164 RESID 68 (K): H 8.483 8.483 7.458 1.025 RESID 69 (T): N 122.302 122.302 118.031 4.271 RESID 69 (T): HA 4.035 4.035 4.201 -0.166 RESID 69 (T): C 173.279 173.279 174.155 -0.876 RESID 69 (T): CA 64.029 64.029 62.796 1.233 RESID 69 (T): CB 68.428 68.428 69.457 -1.029 RESID 69 (T): H 9.858 9.858 8.359 1.499 RESID 70 (I): N 128.434 128.434 127.265 1.169 RESID 70 (I): HA 4.353 4.353 4.198 0.155 RESID 70 (I): C 174.805 174.805 175.215 -0.410 RESID 70 (I): CA 60.106 60.106 61.580 -1.474 RESID 70 (I): CB 37.453 37.453 37.689 -0.236 RESID 70 (I): H 8.371 8.371 8.526 -0.155 RESID 71 (E): N 125.034 125.034 126.184 -1.150 RESID 71 (E): HA 5.036 5.036 4.794 0.242 RESID 71 (E): C 174.315 174.315 175.425 -1.110 RESID 71 (E): CA 53.513 53.513 54.981 -1.468 RESID 71 (E): CB 34.341 34.341 32.819 1.522 RESID 71 (E): H 8.709 8.709 8.768 -0.059 RESID 72 (Y): N 117.954 117.954 119.599 -1.645 RESID 72 (Y): HA 5.219 5.219 5.153 0.066 RESID 72 (Y): C 173.198 173.198 174.546 -1.348 RESID 72 (Y): CA 56.537 56.537 56.406 0.131 RESID 72 (Y): CB 41.809 41.809 42.473 -0.664 RESID 72 (Y): H 9.301 9.301 9.484 -0.183 RESID 73 (L): N 127.621 127.621 124.234 3.387 RESID 73 (L): HA 3.630 3.630 3.982 -0.352 RESID 73 (L): C 173.960 173.960 175.052 -1.092 RESID 73 (L): CA 52.913 52.913 53.630 -0.717 RESID 73 (L): CB 38.946 38.946 41.722 -2.776 RESID 73 (L): H 7.464 7.464 8.362 -0.898 RESID 74 (V): N 129.811 129.811 127.994 1.817 RESID 74 (V): HA 3.975 3.975 4.184 -0.209 RESID 74 (V): C 173.960 173.960 175.112 -1.152 RESID 74 (V): CA 62.013 62.013 61.469 0.543 RESID 74 (V): CB 33.650 33.650 32.716 0.934 RESID 74 (V): H 9.114 9.114 9.038 0.076 RESID 75 (K): N 124.830 124.830 127.963 -3.133 RESID 75 (K): HA 4.314 4.314 4.446 -0.132 RESID 75 (K): C 175.105 175.105 175.073 0.032 RESID 75 (K): CA 54.221 54.221 54.438 -0.217 RESID 75 (K): CB 33.511 33.511 32.090 1.421 RESID 75 (K): H 8.239 8.239 8.706 -0.467 RESID 76 (W): N 129.121 129.121 125.460 3.661 RESID 76 (W): HA 4.855 4.855 5.102 -0.247 RESID 76 (W): C 177.148 177.148 177.518 -0.370 RESID 76 (W): CA 55.856 55.856 56.784 -0.928 RESID 76 (W): CB 31.437 31.437 30.700 0.737 RESID 76 (W): H 9.097 9.097 8.624 0.473 RESID 77 (T): N 117.433 117.433 115.814 1.619 RESID 77 (T): HA 4.106 4.106 4.249 -0.143 RESID 77 (T): C 174.996 174.996 175.327 -0.331 RESID 77 (T): CA 64.410 64.410 63.575 0.835 RESID 77 (T): CB 69.516 69.516 68.950 0.566 RESID 77 (T): H 9.012 9.012 8.551 0.461 RESID 78 (D): N 119.514 119.514 121.530 -2.016 RESID 78 (D): HA 4.429 4.429 4.560 -0.131 RESID 78 (D): C 174.996 174.996 176.954 -1.958 RESID 78 (D): CA 54.957 54.957 56.880 -1.923 RESID 78 (D): CB 40.082 40.082 41.596 -1.514 RESID 78 (D): H 8.805 8.805 8.510 0.295 RESID 79 (M): N 115.174 115.174 115.353 -0.179 RESID 79 (M): HA 4.750 4.750 4.620 0.130 RESID 79 (M): C 175.350 175.350 175.304 0.046 RESID 79 (M): CA 55.038 55.038 56.800 -1.762 RESID 79 (M): CB 34.134 34.134 34.505 -0.371 RESID 79 (M): H 7.648 7.648 8.986 -1.338 RESID 80 (S): N 110.575 110.575 114.410 -3.835 RESID 80 (S): HA 4.291 4.291 4.538 -0.247 RESID 80 (S): C 174.342 174.342 175.171 -0.829 RESID 80 (S): CA 60.200 60.200 57.618 2.582 RESID 80 (S): CB 63.500 63.500 63.219 0.281 RESID 80 (S): H 8.065 8.065 8.444 -0.379 RESID 81 (D): N 120.165 120.165 122.094 -1.929 RESID 81 (D): HA 4.699 4.699 4.537 0.162 RESID 81 (D): C 175.568 175.568 175.568 0.000 RESID 81 (D): CA 54.303 54.303 53.567 0.736 RESID 81 (D): CB 41.186 41.186 39.044 2.142 RESID 81 (D): H 8.101 8.101 8.522 -0.421 RESID 82 (A): N 127.921 127.921 125.186 2.735 RESID 82 (A): HA 5.039 5.039 4.817 0.222 RESID 82 (A): C 177.584 177.584 177.129 0.455 RESID 82 (A): CA 51.905 51.905 52.714 -0.809 RESID 82 (A): CB 19.752 19.752 20.125 -0.373 RESID 82 (A): H 8.461 8.461 7.598 0.863 RESID 83 (T): N 111.593 111.593 114.780 -3.187 RESID 83 (T): HA 4.666 4.666 4.737 -0.071 RESID 83 (T): C 173.116 173.116 174.022 -0.906 RESID 83 (T): CA 59.588 59.588 60.454 -0.866 RESID 83 (T): CB 70.919 70.919 72.061 -1.141 RESID 83 (T): H 8.613 8.613 8.552 0.061 RESID 84 (W): N 123.175 123.175 125.279 -2.104 RESID 84 (W): HA 4.933 4.933 5.141 -0.208 RESID 84 (W): C 176.930 176.930 176.182 0.748 RESID 84 (W): CA 56.509 56.509 57.474 -0.965 RESID 84 (W): CB 29.570 29.570 29.622 -0.052 RESID 84 (W): H 8.525 8.525 8.848 -0.323 RESID 85 (E): N 125.264 125.264 124.446 0.818 RESID 85 (E): HA 5.174 5.174 5.048 0.126 RESID 85 (E): CA 52.014 52.014 53.120 -1.106 RESID 85 (E): CB 32.336 32.336 32.587 -0.251 RESID 85 (E): H 9.790 9.790 9.408 0.382 RESID 86 (P): HA 4.703 4.703 4.882 -0.179 RESID 86 (P): C 178.210 178.210 178.177 0.033 RESID 86 (P): CA 62.676 62.676 62.470 0.206 RESID 86 (P): CB 32.373 32.373 33.379 -1.006 RESID 87 (Q): N 118.980 118.980 121.302 -2.322 RESID 87 (Q): HA 4.080 4.080 4.038 0.042 RESID 87 (Q): C 176.385 176.385 176.337 0.048 RESID 87 (Q): CA 59.642 59.642 59.289 0.353 RESID 87 (Q): CB 28.948 28.948 28.046 0.902 RESID 87 (Q): H 8.525 8.525 8.599 -0.074 RESID 88 (D): N 116.080 116.080 117.171 -1.091 RESID 88 (D): HA 4.539 4.539 4.531 0.008 RESID 88 (D): C 176.303 176.303 176.570 -0.267 RESID 88 (D): CA 55.910 55.910 56.008 -0.098 RESID 88 (D): CB 39.942 39.942 40.915 -0.973 RESID 88 (D): H 8.632 8.632 8.397 0.235 RESID 89 (N): N 116.500 116.500 116.712 -0.212 RESID 89 (N): HA 5.008 5.008 4.803 0.205 RESID 89 (N): C 174.505 174.505 175.908 -1.403 RESID 89 (N): CA 52.368 52.368 53.984 -1.616 RESID 89 (N): CB 39.665 39.665 41.008 -1.343 RESID 89 (N): H 8.337 8.337 8.132 0.205 RESID 90 (V): N 119.615 119.615 122.220 -2.605 RESID 90 (V): HA 4.642 4.642 3.905 0.737 RESID 90 (V): C 174.451 174.451 175.333 -0.882 RESID 90 (V): CA 61.441 61.441 63.297 -1.856 RESID 90 (V): CB 33.304 33.304 32.233 1.071 RESID 90 (V): H 7.349 7.349 7.900 -0.551 RESID 91 (D): N 128.142 128.142 126.992 1.150 RESID 91 (D): HA 4.357 4.357 4.493 -0.136 RESID 91 (D): C 177.475 177.475 177.256 0.219 RESID 91 (D): CA 55.283 55.283 54.771 0.512 RESID 91 (D): CB 42.154 42.154 42.271 -0.117 RESID 91 (D): H 8.512 8.512 8.414 0.098 RESID 92 (S): N 122.911 122.911 121.580 1.331 RESID 92 (S): HA 3.903 3.903 4.167 -0.264 RESID 92 (S): C 176.603 176.603 176.072 0.531 RESID 92 (S): CA 61.686 61.686 60.741 0.945 RESID 92 (S): CB 62.551 62.551 62.896 -0.345 RESID 92 (S): H 8.854 8.854 8.838 0.016 RESID 93 (T): N 118.505 118.505 118.906 -0.401 RESID 93 (T): HA 3.938 3.938 4.032 -0.094 RESID 93 (T): C 176.521 176.521 176.626 -0.105 RESID 93 (T): CA 66.072 66.072 66.149 -0.077 RESID 93 (T): CB 68.129 68.129 68.464 -0.335 RESID 93 (T): H 8.580 8.580 7.542 1.038 RESID 94 (L): N 120.120 120.120 121.109 -0.989 RESID 94 (L): HA 4.044 4.044 3.995 0.049 RESID 94 (L): C 180.362 180.362 178.738 1.624 RESID 94 (L): CA 57.213 57.213 57.476 -0.263 RESID 94 (L): CB 41.687 41.687 41.398 0.290 RESID 94 (L): H 7.415 7.415 8.163 -0.748 RESID 95 (V): N 120.455 120.455 119.436 1.019 RESID 95 (V): HA 3.098 3.098 3.365 -0.267 RESID 95 (V): C 177.338 177.338 177.513 -0.175 RESID 95 (V): CA 66.726 66.726 66.734 -0.008 RESID 95 (V): CB 31.368 31.368 31.043 0.325 RESID 95 (V): H 7.151 7.151 7.796 -0.645 RESID 96 (L): N 120.561 120.561 118.594 1.967 RESID 96 (L): HA 4.055 4.055 3.952 0.103 RESID 96 (L): C 179.245 179.245 178.874 0.371 RESID 96 (L): CA 58.060 58.060 57.791 0.269 RESID 96 (L): CB 41.330 41.330 41.203 0.127 RESID 96 (L): H 7.900 7.900 8.100 -0.200 RESID 97 (L): N 118.021 118.021 116.947 1.074 RESID 97 (L): HA 4.045 4.045 3.980 0.065 RESID 97 (L): C 179.409 179.409 177.955 1.454 RESID 97 (L): CA 57.648 57.648 57.146 0.502 RESID 97 (L): CB 41.670 41.670 41.490 0.180 RESID 97 (L): H 7.610 7.610 7.575 0.035 RESID 98 (Y): N 120.085 120.085 119.307 0.778 RESID 98 (Y): HA 4.291 4.291 4.502 -0.211 RESID 98 (Y): C 177.910 177.910 178.008 -0.098 RESID 98 (Y): CA 60.678 60.678 60.356 0.322 RESID 98 (Y): CB 37.798 37.798 39.940 -2.142 RESID 98 (Y): H 7.486 7.486 7.576 -0.090 RESID 99 (Q): N 119.291 119.291 117.808 1.483 RESID 99 (Q): HA 3.768 3.768 3.928 -0.160 RESID 99 (Q): C 178.210 178.210 178.646 -0.436 RESID 99 (Q): CA 58.090 58.090 59.081 -0.991 RESID 99 (Q): CB 28.395 28.395 28.487 -0.092 RESID 99 (Q): H 8.486 8.486 8.817 -0.331 RESID 100 (Q): N 116.903 116.903 115.949 0.954 RESID 100 (Q): HA 4.119 4.119 4.139 -0.020 RESID 100 (Q): C 176.603 176.603 177.163 -0.560 RESID 100 (Q): CA 57.163 57.163 57.299 -0.136 RESID 100 (Q): CB 28.533 28.533 28.494 0.039 RESID 100 (Q): H 8.028 8.028 8.017 0.011 RESID 101 (Q): N 117.138 117.138 113.136 4.002 RESID 101 (Q): HA 4.256 4.256 4.397 -0.141 RESID 101 (Q): C 175.786 175.786 175.697 0.089 RESID 101 (Q): CA 55.719 55.719 55.259 0.460 RESID 101 (Q): CB 28.965 28.965 29.033 -0.068 RESID 101 (Q): H 7.518 7.518 7.510 0.008 RESID 102 (Q): N 120.384 120.384 122.095 -1.711 RESID 102 (Q): HA 4.440 4.440 4.449 -0.009 RESID 102 (Q): CA 53.431 53.431 52.329 1.102 RESID 102 (Q): CB 27.980 27.980 29.270 -1.290 RESID 102 (Q): H 7.689 7.689 7.251 0.438 RESID 103 (P): HA 4.392 4.392 4.430 -0.038 RESID 103 (P): C 176.875 176.875 176.429 0.446 RESID 103 (P): CA 63.110 63.110 63.050 0.060 RESID 103 (P): CB 31.883 31.883 32.202 -0.319 RESID 104 (M): N 120.498 120.498 127.039 -6.541 RESID 104 (M): HA 4.429 4.429 4.504 -0.075 RESID 104 (M): C 175.786 175.786 174.921 0.865 RESID 104 (M): CA 55.365 55.365 55.057 0.308 RESID 104 (M): CB 32.682 32.682 31.114 1.567 RESID 104 (M): H 8.461 8.461 8.732 -0.271 RESID 105 (N): N 120.052 120.052 122.347 -2.295 RESID 105 (N): HA 4.723 4.723 4.884 -0.161 RESID 105 (N): C 173.933 173.933 174.407 -0.474 RESID 105 (N): CA 53.322 53.322 52.965 0.357 RESID 105 (N): CB 38.974 38.974 38.417 0.557 RESID 105 (N): H 8.439 8.439 8.152 0.287 N HA C CA CB H RESID 51 (E): -4.730 -0.125 0.643 1.275 2.846 -0.488 RESID 52 (Y): -2.428 -0.111 0.535 -0.560 -0.066 -0.416 RESID 53 (A): -0.825 -0.473 0.962 0.920 -1.744 -0.319 RESID 54 (V): 0.602 0.016 0.609 0.681 -1.756 0.112 RESID 55 (A): 3.655 0.292 -1.491 0.730 1.204 0.664 RESID 56 (E): -2.438 0.128 -0.491 -1.123 1.435 0.340 RESID 57 (S): -1.081 -0.102 -0.639 -0.220 -1.793 0.220 RESID 58 (V): -0.238 -0.162 0.421 -0.546 0.213 0.173 RESID 59 (I): -2.342 -0.111 0.882 0.707 -0.088 0.693 RESID 60 (G): 1.586 ----- -1.666 1.487 ----- -0.193 RESID 61 (K): -2.086 0.266 -1.588 0.596 1.410 -0.017 RESID 62 (R): -3.251 -0.041 -1.830 1.076 0.986 0.151 RESID 63 (V): -5.000 0.215 0.797 -0.247 -0.375 -0.501 RESID 64 (G): -1.398 ----- 0.025 -0.358 ----- 0.954 RESID 65 (D): -4.233 -0.301 -0.039 0.599 -0.933 -0.156 RESID 66 (D): -1.990 -0.232 1.536 -0.347 -0.912 -0.171 RESID 67 (G): 1.035 ----- 4.094 0.923 ----- 0.596 RESID 68 (K): -1.459 0.004 -1.064 1.457 2.164 1.025 RESID 69 (T): 4.271 -0.166 -0.876 1.233 -1.029 1.499 RESID 70 (I): 1.169 0.155 -0.410 -1.474 -0.236 -0.155 RESID 71 (E): -1.150 0.242 -1.110 -1.468 1.522 -0.059 RESID 72 (Y): -1.645 0.066 -1.348 0.131 -0.664 -0.183 RESID 73 (L): 3.387 -0.352 -1.092 -0.717 -2.776 -0.898 RESID 74 (V): 1.817 -0.209 -1.152 0.543 0.934 0.076 RESID 75 (K): -3.133 -0.132 0.032 -0.217 1.421 -0.467 RESID 76 (W): 3.661 -0.247 -0.370 -0.928 0.737 0.473 RESID 77 (T): 1.619 -0.143 -0.331 0.835 0.566 0.461 RESID 78 (D): -2.016 -0.131 -1.958 -1.923 -1.514 0.295 RESID 79 (M): -0.179 0.130 0.046 -1.762 -0.371 -1.338 RESID 80 (S): -3.835 -0.247 -0.829 2.582 0.281 -0.379 RESID 81 (D): -1.929 0.162 0.000 0.736 2.142 -0.421 RESID 82 (A): 2.735 0.222 0.455 -0.809 -0.373 0.863 RESID 83 (T): -3.187 -0.071 -0.906 -0.866 -1.141 0.061 RESID 84 (W): -2.104 -0.208 0.748 -0.965 -0.052 -0.323 RESID 85 (E): 0.818 0.126 ----- -1.106 -0.251 0.382 RESID 86 (P): ----- -0.179 0.033 0.206 -1.006 ----- RESID 87 (Q): -2.322 0.042 0.048 0.353 0.902 -0.074 RESID 88 (D): -1.091 0.008 -0.267 -0.098 -0.973 0.235 RESID 89 (N): -0.212 0.205 -1.403 -1.616 -1.343 0.205 RESID 90 (V): -2.605 0.737 -0.882 -1.856 1.071 -0.551 RESID 91 (D): 1.150 -0.136 0.219 0.512 -0.117 0.098 RESID 92 (S): 1.331 -0.264 0.531 0.945 -0.345 0.016 RESID 93 (T): -0.401 -0.094 -0.105 -0.077 -0.335 1.038 RESID 94 (L): -0.989 0.049 1.624 -0.263 0.290 -0.748 RESID 95 (V): 1.019 -0.267 -0.175 -0.008 0.325 -0.645 RESID 96 (L): 1.967 0.103 0.371 0.269 0.127 -0.200 RESID 97 (L): 1.074 0.065 1.454 0.502 0.180 0.035 RESID 98 (Y): 0.778 -0.211 -0.098 0.322 -2.142 -0.090 RESID 99 (Q): 1.483 -0.160 -0.436 -0.991 -0.092 -0.331 RESID 100 (Q): 0.954 -0.020 -0.560 -0.136 0.039 0.011 RESID 101 (Q): 4.002 -0.141 0.089 0.460 -0.068 0.008 RESID 102 (Q): -1.711 -0.009 ----- 1.102 -1.290 0.438 RESID 103 (P): ----- -0.038 0.446 0.060 -0.319 ----- RESID 104 (M): -6.541 -0.075 0.865 0.308 1.567 -0.271 RESID 105 (N): -2.295 -0.161 -0.474 0.357 0.557 0.287 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 54 Average Difference: 0.612 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 59 Average Difference: 0.048 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 54 Average Difference: 0.102 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 56 Average Difference: -0.044 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 53 Average Difference: 0.002 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 54 Average Difference: -0.030 +/- 0.521 ppm