For BMRB entry 18299: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.663 -0.410 RESID 2 (P): C 174.299 174.299 175.557 -1.258 RESID 2 (P): CA 63.335 63.335 62.434 0.901 RESID 2 (P): CB 32.633 32.633 32.697 -0.064 RESID 3 (K): N 121.020 121.020 120.475 0.545 RESID 3 (K): HA 4.934 4.934 4.569 0.365 RESID 3 (K): C 175.055 175.055 175.182 -0.127 RESID 3 (K): CA 54.894 54.894 55.710 -0.816 RESID 3 (K): CB 34.382 34.382 35.116 -0.734 RESID 3 (K): H 8.038 8.038 8.435 -0.397 RESID 4 (H): N 122.815 122.815 124.005 -1.190 RESID 4 (H): HA 4.959 4.959 4.988 -0.029 RESID 4 (H): C 174.771 174.771 173.331 1.440 RESID 4 (H): CA 56.042 56.042 54.371 1.671 RESID 4 (H): CB 35.244 35.244 33.317 1.927 RESID 4 (H): H 8.908 8.908 8.946 -0.038 RESID 5 (E): N 122.404 122.404 126.896 -4.492 RESID 5 (E): HA 5.293 5.293 4.958 0.335 RESID 5 (E): C 174.389 174.389 174.593 -0.204 RESID 5 (E): CA 55.848 55.848 54.809 1.039 RESID 5 (E): CB 32.742 32.742 31.522 1.220 RESID 5 (E): H 8.951 8.951 8.179 0.772 RESID 6 (F): N 119.234 119.234 124.656 -5.422 RESID 6 (F): HA 5.185 5.185 5.063 0.122 RESID 6 (F): C 175.130 175.130 173.964 1.166 RESID 6 (F): CA 56.746 56.746 57.184 -0.438 RESID 6 (F): CB 42.682 42.682 43.751 -1.069 RESID 6 (F): H 9.075 9.075 8.123 0.952 RESID 7 (S): N 118.028 118.028 119.767 -1.739 RESID 7 (S): HA 5.322 5.322 4.828 0.494 RESID 7 (S): C 174.651 174.651 172.671 1.980 RESID 7 (S): CA 56.636 56.636 57.681 -1.044 RESID 7 (S): CB 63.983 63.983 64.160 -0.177 RESID 7 (S): H 9.346 9.346 9.127 0.219 RESID 8 (V): N 125.476 125.476 127.051 -1.575 RESID 8 (V): HA 4.683 4.683 4.860 -0.177 RESID 8 (V): C 174.360 174.360 174.384 -0.024 RESID 8 (V): CA 61.020 61.020 59.780 1.240 RESID 8 (V): CB 35.221 35.221 35.339 -0.118 RESID 8 (V): H 8.129 8.129 8.488 -0.359 RESID 9 (D): N 124.989 124.989 129.196 -4.207 RESID 9 (D): HA 4.696 4.696 4.761 -0.065 RESID 9 (D): C 175.278 175.278 175.447 -0.169 RESID 9 (D): CA 54.011 54.011 53.661 0.350 RESID 9 (D): CB 40.521 40.521 41.657 -1.136 RESID 9 (D): H 8.285 8.285 8.230 0.055 RESID 10 (M): N 125.927 125.927 126.038 -0.111 RESID 10 (M): HA 4.712 4.712 4.412 0.300 RESID 10 (M): C 175.748 175.748 175.442 0.306 RESID 10 (M): CA 54.825 54.825 55.846 -1.021 RESID 10 (M): CB 34.030 34.030 31.907 2.123 RESID 10 (M): H 8.096 8.096 8.493 -0.397 RESID 11 (T): N 116.339 116.339 119.795 -3.456 RESID 11 (T): HA 4.326 4.326 4.526 -0.200 RESID 11 (T): C 174.832 174.832 174.904 -0.072 RESID 11 (T): CA 63.908 63.908 63.183 0.725 RESID 11 (T): CB 69.529 69.529 69.500 0.029 RESID 11 (T): H 8.886 8.886 8.579 0.307 RESID 12 (C): N 117.534 117.534 122.792 -5.258 RESID 12 (C): HA 4.795 4.795 4.680 0.115 RESID 12 (C): C 174.892 174.892 176.408 -1.516 RESID 12 (C): CA 57.615 57.615 58.272 -0.657 RESID 12 (C): CB 29.481 29.481 26.295 3.186 RESID 12 (C): H 8.183 8.183 8.329 -0.146 RESID 13 (G): N 110.516 110.516 111.356 -0.840 RESID 13 (G): C 175.328 175.328 175.808 -0.480 RESID 13 (G): CA 46.581 46.581 47.980 -1.399 RESID 13 (G): H 8.737 8.737 8.001 0.736 RESID 14 (G): N 110.521 110.521 108.711 1.810 RESID 14 (G): C 175.741 175.741 175.954 -0.213 RESID 14 (G): CA 46.006 46.006 46.797 -0.791 RESID 14 (G): H 8.677 8.677 8.323 0.354 RESID 15 (C): N 121.304 121.304 120.264 1.040 RESID 15 (C): HA 4.363 4.363 4.279 0.084 RESID 15 (C): C 176.557 176.557 176.445 0.112 RESID 15 (C): CA 61.356 61.356 61.196 0.160 RESID 15 (C): CB 28.522 28.522 26.846 1.676 RESID 15 (C): H 7.853 7.853 8.338 -0.485 RESID 16 (A): N 121.907 121.907 122.540 -0.633 RESID 16 (A): HA 4.022 4.022 4.108 -0.086 RESID 16 (A): C 180.089 180.089 179.453 0.636 RESID 16 (A): CA 55.794 55.794 55.177 0.617 RESID 16 (A): CB 18.282 18.282 18.129 0.153 RESID 16 (A): H 8.196 8.196 8.700 -0.504 RESID 17 (E): N 118.976 118.976 118.731 0.245 RESID 17 (E): HA 4.065 4.065 4.097 -0.032 RESID 17 (E): C 178.541 178.541 178.378 0.163 RESID 17 (E): CA 59.680 59.680 59.257 0.423 RESID 17 (E): CB 29.181 29.181 29.456 -0.275 RESID 17 (E): H 8.518 8.518 7.831 0.687 RESID 18 (A): N 122.909 122.909 122.359 0.550 RESID 18 (A): HA 4.089 4.089 4.101 -0.012 RESID 18 (A): C 179.665 179.665 179.850 -0.185 RESID 18 (A): CA 55.084 55.084 54.620 0.464 RESID 18 (A): CB 18.145 18.145 18.379 -0.234 RESID 18 (A): H 7.863 7.863 7.311 0.552 RESID 19 (V): N 118.050 118.050 118.133 -0.083 RESID 19 (V): HA 3.297 3.297 3.644 -0.347 RESID 19 (V): C 176.602 176.602 177.915 -1.313 RESID 19 (V): CA 66.301 66.301 65.990 0.311 RESID 19 (V): CB 31.471 31.471 31.566 -0.095 RESID 19 (V): H 7.989 7.989 8.407 -0.418 RESID 20 (S): N 113.425 113.425 114.923 -1.498 RESID 20 (S): HA 4.086 4.086 4.065 0.021 RESID 20 (S): C 175.600 175.600 176.259 -0.659 RESID 20 (S): CA 62.064 62.064 61.405 0.659 RESID 20 (S): CB 62.443 62.443 62.614 -0.171 RESID 20 (S): H 7.808 7.808 7.652 0.156 RESID 21 (R): N 119.858 119.858 121.686 -1.828 RESID 21 (R): HA 4.004 4.004 3.982 0.022 RESID 21 (R): C 180.231 180.231 178.406 1.825 RESID 21 (R): CA 60.070 60.070 58.980 1.090 RESID 21 (R): CB 30.476 30.476 30.023 0.453 RESID 21 (R): H 8.086 8.086 7.546 0.540 RESID 22 (V): N 112.224 112.224 116.862 -4.638 RESID 22 (V): HA 4.022 4.022 3.734 0.288 RESID 22 (V): C 179.211 179.211 176.839 2.372 RESID 22 (V): CA 64.946 64.946 64.730 0.216 RESID 22 (V): CB 30.663 30.663 31.290 -0.627 RESID 22 (V): H 7.943 7.943 7.471 0.472 RESID 23 (L): N 122.146 122.146 121.738 0.408 RESID 23 (L): HA 3.986 3.986 3.928 0.058 RESID 23 (L): C 178.347 178.347 178.016 0.331 RESID 23 (L): CA 57.249 57.249 57.245 0.004 RESID 23 (L): CB 40.850 40.850 41.578 -0.728 RESID 23 (L): H 7.692 7.692 7.803 -0.111 RESID 24 (N): N 118.578 118.578 116.539 2.039 RESID 24 (N): HA 4.529 4.529 4.234 0.295 RESID 24 (N): C 178.060 178.060 176.227 1.833 RESID 24 (N): CA 55.606 55.606 56.369 -0.763 RESID 24 (N): CB 37.192 37.192 38.359 -1.167 RESID 24 (N): H 8.683 8.683 7.759 0.924 RESID 25 (K): N 118.395 118.395 118.625 -0.230 RESID 25 (K): HA 4.064 4.064 4.117 -0.053 RESID 25 (K): C 177.770 177.770 178.681 -0.911 RESID 25 (K): CA 58.245 58.245 57.830 0.416 RESID 25 (K): CB 32.186 32.186 32.127 0.059 RESID 25 (K): H 7.469 7.469 7.422 0.047 RESID 26 (L): N 121.105 121.105 119.302 1.803 RESID 26 (L): HA 4.091 4.091 4.252 -0.161 RESID 26 (L): C 178.609 178.609 178.011 0.598 RESID 26 (L): CA 57.742 57.742 56.468 1.274 RESID 26 (L): CB 42.191 42.191 42.027 0.164 RESID 26 (L): H 7.209 7.209 7.326 -0.117 RESID 27 (G): N 104.036 104.036 104.364 -0.328 RESID 27 (G): C 173.508 173.508 175.072 -1.564 RESID 27 (G): CA 44.233 44.233 45.040 -0.807 RESID 27 (G): H 7.691 7.691 8.483 -0.792 RESID 28 (G): N 106.538 106.538 108.664 -2.126 RESID 28 (G): C 175.737 175.737 174.191 1.546 RESID 28 (G): CA 47.618 47.618 45.916 1.702 RESID 28 (G): H 8.603 8.603 7.681 0.922 RESID 29 (V): N 112.116 112.116 113.866 -1.750 RESID 29 (V): HA 4.949 4.949 4.416 0.533 RESID 29 (V): C 174.487 174.487 175.395 -0.908 RESID 29 (V): CA 59.738 59.738 58.772 0.966 RESID 29 (V): CB 36.514 36.514 33.885 2.629 RESID 29 (V): H 7.974 7.974 7.204 0.770 RESID 30 (K): N 124.568 124.568 120.855 3.713 RESID 30 (K): HA 4.648 4.648 4.370 0.278 RESID 30 (K): C 174.964 174.964 175.679 -0.715 RESID 30 (K): CA 56.003 56.003 57.304 -1.301 RESID 30 (K): CB 34.639 34.639 32.603 2.036 RESID 30 (K): H 8.370 8.370 8.733 -0.363 RESID 31 (Y): N 121.504 121.504 118.394 3.110 RESID 31 (Y): HA 5.984 5.984 5.235 0.749 RESID 31 (Y): C 172.758 172.758 174.188 -1.430 RESID 31 (Y): CA 55.124 55.124 55.654 -0.530 RESID 31 (Y): CB 42.781 42.781 41.805 0.976 RESID 31 (Y): H 8.531 8.531 7.973 0.558 RESID 32 (D): N 119.262 119.262 121.739 -2.477 RESID 32 (D): HA 4.992 4.992 4.879 0.113 RESID 32 (D): C 174.839 174.839 174.425 0.414 RESID 32 (D): CA 53.283 53.283 53.386 -0.103 RESID 32 (D): CB 44.851 44.851 44.834 0.017 RESID 32 (D): H 8.750 8.750 8.322 0.428 RESID 33 (I): N 124.951 124.951 122.672 2.279 RESID 33 (I): HA 4.359 4.359 4.360 -0.001 RESID 33 (I): C 173.855 173.855 174.689 -0.834 RESID 33 (I): CA 61.932 61.932 60.549 1.383 RESID 33 (I): CB 39.634 39.634 39.169 0.465 RESID 33 (I): H 9.001 9.001 8.457 0.544 RESID 34 (D): N 130.202 130.202 129.118 1.084 RESID 34 (D): HA 4.975 4.975 5.046 -0.071 RESID 34 (D): C 175.761 175.761 175.847 -0.086 RESID 34 (D): CA 51.809 51.809 52.895 -1.086 RESID 34 (D): CB 41.241 41.241 41.575 -0.334 RESID 34 (D): H 9.033 9.033 8.279 0.754 RESID 35 (L): N 123.830 123.830 125.624 -1.794 RESID 35 (L): HA 4.310 4.310 4.192 0.118 RESID 35 (L): CA 59.862 59.862 59.303 0.559 RESID 35 (L): CB 39.352 39.352 40.092 -0.740 RESID 35 (L): H 8.888 8.888 8.805 0.083 RESID 36 (P): HA 4.296 4.296 4.229 0.067 RESID 36 (P): C 177.959 177.959 177.415 0.544 RESID 36 (P): CA 66.386 66.386 65.471 0.915 RESID 36 (P): CB 31.493 31.493 31.094 0.399 RESID 37 (N): N 110.308 110.308 112.413 -2.105 RESID 37 (N): HA 4.899 4.899 4.810 0.089 RESID 37 (N): C 172.880 172.880 174.409 -1.529 RESID 37 (N): CA 52.608 52.608 52.792 -0.184 RESID 37 (N): CB 38.545 38.545 39.764 -1.220 RESID 37 (N): H 7.255 7.255 7.526 -0.271 RESID 38 (K): N 119.648 119.648 117.220 2.428 RESID 38 (K): HA 3.832 3.832 3.927 -0.095 RESID 38 (K): C 175.375 175.375 174.604 0.771 RESID 38 (K): CA 58.228 58.228 57.324 0.904 RESID 38 (K): CB 29.452 29.452 29.546 -0.094 RESID 38 (K): H 8.328 8.328 8.013 0.315 RESID 39 (K): N 116.950 116.950 115.369 1.581 RESID 39 (K): HA 5.654 5.654 4.740 0.914 RESID 39 (K): C 174.797 174.797 174.184 0.613 RESID 39 (K): CA 54.904 54.904 54.852 0.051 RESID 39 (K): CB 37.619 37.619 36.603 1.016 RESID 39 (K): H 8.203 8.203 7.360 0.843 RESID 40 (V): N 121.279 121.279 122.678 -1.399 RESID 40 (V): HA 4.974 4.974 4.962 0.012 RESID 40 (V): C 173.992 173.992 175.221 -1.229 RESID 40 (V): CA 60.691 60.691 60.898 -0.207 RESID 40 (V): CB 35.817 35.817 34.307 1.510 RESID 40 (V): H 9.115 9.115 8.200 0.915 RESID 41 (C): N 126.779 126.779 124.858 1.921 RESID 41 (C): HA 5.635 5.635 5.096 0.539 RESID 41 (C): C 174.839 174.839 174.115 0.724 RESID 41 (C): CA 56.971 56.971 56.737 0.234 RESID 41 (C): CB 29.139 29.139 28.498 0.640 RESID 41 (C): H 8.767 8.767 8.420 0.347 RESID 42 (I): N 125.941 125.941 123.818 2.123 RESID 42 (I): HA 4.979 4.979 4.930 0.049 RESID 42 (I): C 174.113 174.113 173.768 0.345 RESID 42 (I): CA 61.229 61.229 59.405 1.824 RESID 42 (I): CB 42.439 42.439 42.157 0.282 RESID 42 (I): H 9.697 9.697 8.573 1.124 RESID 43 (E): N 130.488 130.488 128.017 2.471 RESID 43 (E): HA 5.456 5.456 5.019 0.437 RESID 43 (E): C 176.185 176.185 175.054 1.131 RESID 43 (E): CA 54.885 54.885 54.538 0.347 RESID 43 (E): CB 32.026 32.026 30.657 1.369 RESID 43 (E): H 9.510 9.510 8.440 1.070 RESID 44 (S): N 119.391 119.391 120.329 -0.938 RESID 44 (S): HA 4.868 4.868 4.892 -0.024 RESID 44 (S): C 173.026 173.026 175.049 -2.023 RESID 44 (S): CA 59.104 59.104 56.247 2.857 RESID 44 (S): CB 66.159 66.159 66.850 -0.691 RESID 44 (S): H 8.681 8.681 8.188 0.493 RESID 45 (E): N 121.420 121.420 120.656 0.764 RESID 45 (E): HA 4.554 4.554 4.261 0.293 RESID 45 (E): C 177.473 177.473 177.027 0.446 RESID 45 (E): CA 56.207 56.207 58.676 -2.469 RESID 45 (E): CB 29.851 29.851 29.611 0.240 RESID 45 (E): H 9.026 9.026 9.054 -0.028 RESID 46 (H): N 119.653 119.653 117.449 2.204 RESID 46 (H): HA 4.643 4.643 4.802 -0.159 RESID 46 (H): C 175.514 175.514 174.410 1.104 RESID 46 (H): CA 56.915 56.915 56.761 0.153 RESID 46 (H): CB 31.725 31.725 30.389 1.336 RESID 46 (H): H 8.423 8.423 8.087 0.336 RESID 47 (S): N 116.562 116.562 114.219 2.343 RESID 47 (S): HA 4.349 4.349 4.197 0.152 RESID 47 (S): C 174.638 174.638 174.055 0.583 RESID 47 (S): CA 57.438 57.438 59.391 -1.952 RESID 47 (S): CB 65.022 65.022 63.446 1.576 RESID 47 (S): H 9.093 9.093 8.452 0.641 RESID 48 (M): N 121.402 121.402 121.257 0.145 RESID 48 (M): HA 3.412 3.412 4.252 -0.840 RESID 48 (M): C 177.797 177.797 174.296 3.501 RESID 48 (M): CA 60.298 60.298 57.122 3.176 RESID 48 (M): CB 30.776 30.776 31.371 -0.595 RESID 48 (M): H 8.920 8.920 9.073 -0.153 RESID 49 (D): N 116.251 116.251 118.241 -1.990 RESID 49 (D): HA 4.202 4.202 4.553 -0.351 RESID 49 (D): C 179.291 179.291 176.901 2.390 RESID 49 (D): CA 57.555 57.555 55.248 2.307 RESID 49 (D): CB 40.852 40.852 40.916 -0.064 RESID 49 (D): H 8.345 8.345 8.239 0.106 RESID 50 (T): N 120.023 120.023 115.670 4.353 RESID 50 (T): HA 4.305 4.305 4.157 0.148 RESID 50 (T): C 177.416 177.416 176.097 1.319 RESID 50 (T): CA 66.392 66.392 65.440 0.952 RESID 50 (T): CB 68.452 68.452 68.802 -0.349 RESID 50 (T): H 8.019 8.019 8.157 -0.138 RESID 51 (L): N 124.562 124.562 120.102 4.460 RESID 51 (L): HA 3.508 3.508 3.957 -0.449 RESID 51 (L): C 177.386 177.386 178.333 -0.947 RESID 51 (L): CA 58.463 58.463 58.013 0.450 RESID 51 (L): CB 42.368 42.368 40.834 1.534 RESID 51 (L): H 8.043 8.043 8.151 -0.108 RESID 52 (L): N 120.718 120.718 116.966 3.752 RESID 52 (L): HA 3.546 3.546 3.490 0.056 RESID 52 (L): C 178.065 178.065 178.721 -0.656 RESID 52 (L): CA 58.471 58.471 57.765 0.706 RESID 52 (L): CB 42.701 42.701 40.124 2.577 RESID 52 (L): H 8.993 8.993 7.450 1.543 RESID 53 (A): N 118.641 118.641 121.564 -2.923 RESID 53 (A): HA 3.913 3.913 3.877 0.036 RESID 53 (A): C 180.677 180.677 179.617 1.060 RESID 53 (A): CA 55.035 55.035 55.016 0.019 RESID 53 (A): CB 18.169 18.169 18.069 0.100 RESID 53 (A): H 7.859 7.859 7.709 0.150 RESID 54 (T): N 114.407 114.407 115.969 -1.562 RESID 54 (T): HA 3.662 3.662 3.932 -0.270 RESID 54 (T): C 175.694 175.694 176.422 -0.728 RESID 54 (T): CA 67.449 67.449 67.250 0.199 RESID 54 (T): CB 68.226 68.226 68.868 -0.642 RESID 54 (T): H 7.688 7.688 7.444 0.244 RESID 55 (L): N 119.491 119.491 120.755 -1.264 RESID 55 (L): HA 3.802 3.802 3.961 -0.159 RESID 55 (L): C 179.660 179.660 178.235 1.425 RESID 55 (L): CA 57.851 57.851 57.901 -0.049 RESID 55 (L): CB 43.007 43.007 41.459 1.548 RESID 55 (L): H 8.104 8.104 8.360 -0.256 RESID 56 (K): N 119.317 119.317 116.941 2.376 RESID 56 (K): HA 3.969 3.969 4.261 -0.292 RESID 56 (K): C 179.227 179.227 179.197 0.030 RESID 56 (K): CA 59.776 59.776 58.383 1.393 RESID 56 (K): CB 32.222 32.222 32.074 0.148 RESID 56 (K): H 8.333 8.333 8.115 0.218 RESID 57 (K): N 120.188 120.188 121.638 -1.450 RESID 57 (K): HA 4.162 4.162 4.051 0.111 RESID 57 (K): C 178.128 178.128 177.645 0.483 RESID 57 (K): CA 59.083 59.083 58.776 0.306 RESID 57 (K): CB 32.452 32.452 31.828 0.624 RESID 57 (K): H 7.646 7.646 7.562 0.084 RESID 58 (T): N 106.563 106.563 110.257 -3.694 RESID 58 (T): HA 4.277 4.277 4.354 -0.077 RESID 58 (T): C 175.933 175.933 174.896 1.037 RESID 58 (T): CA 63.742 63.742 61.934 1.808 RESID 58 (T): CB 71.108 71.108 69.066 2.042 RESID 58 (T): H 7.483 7.483 7.970 -0.487 RESID 59 (G): N 108.569 108.569 110.279 -1.710 RESID 59 (G): C 173.171 173.171 174.387 -1.216 RESID 59 (G): CA 44.991 44.991 45.533 -0.542 RESID 59 (G): H 7.774 7.774 7.969 -0.195 RESID 60 (A): N 122.420 122.420 122.818 -0.398 RESID 60 (A): HA 4.506 4.506 4.428 0.078 RESID 60 (A): C 177.155 177.155 176.863 0.292 RESID 60 (A): CA 51.055 51.055 51.507 -0.452 RESID 60 (A): CB 20.308 20.308 20.099 0.210 RESID 60 (A): H 7.524 7.524 7.258 0.266 RESID 61 (T): N 117.690 117.690 116.802 0.888 RESID 61 (T): HA 4.321 4.321 4.138 0.183 RESID 61 (T): C 174.635 174.635 173.673 0.962 RESID 61 (T): CA 63.922 63.922 63.856 0.066 RESID 61 (T): CB 68.904 68.904 69.538 -0.634 RESID 61 (T): H 8.491 8.491 8.295 0.196 RESID 62 (V): N 129.030 129.030 123.976 5.054 RESID 62 (V): HA 5.314 5.314 4.681 0.633 RESID 62 (V): C 174.947 174.947 175.032 -0.085 RESID 62 (V): CA 60.315 60.315 61.115 -0.800 RESID 62 (V): CB 35.664 35.664 35.119 0.545 RESID 62 (V): H 8.709 8.709 8.201 0.508 RESID 63 (S): N 119.588 119.588 126.041 -6.453 RESID 63 (S): HA 4.865 4.865 5.101 -0.236 RESID 63 (S): C 173.019 173.019 172.601 0.418 RESID 63 (S): CA 57.347 57.347 57.569 -0.222 RESID 63 (S): CB 65.605 65.605 65.753 -0.148 RESID 63 (S): H 8.988 8.988 9.132 -0.144 RESID 64 (Y): N 125.400 125.400 126.536 -1.136 RESID 64 (Y): HA 4.579 4.579 3.581 0.998 RESID 64 (Y): C 175.523 175.523 174.702 0.821 RESID 64 (Y): CA 57.454 57.454 56.469 0.985 RESID 64 (Y): CB 39.022 39.022 37.717 1.305 RESID 64 (Y): H 9.391 9.391 8.907 0.484 RESID 65 (L): N 128.500 128.500 126.501 1.999 RESID 65 (L): HA 4.319 4.319 4.199 0.120 RESID 65 (L): C 176.473 176.473 177.108 -0.635 RESID 65 (L): CA 54.677 54.677 55.003 -0.326 RESID 65 (L): CB 42.058 42.058 42.120 -0.062 RESID 65 (L): H 8.304 8.304 8.610 -0.306 RESID 66 (G): N 105.737 105.737 106.019 -0.282 RESID 66 (G): C 171.330 171.330 171.790 -0.460 RESID 66 (G): CA 45.036 45.036 44.355 0.681 RESID 66 (G): H 5.977 5.977 7.654 -1.677 RESID 67 (L): N 120.133 120.133 115.868 4.265 RESID 67 (L): HA 4.782 4.782 4.758 0.024 RESID 67 (L): C 177.339 177.339 175.886 1.453 RESID 67 (L): CA 54.376 54.376 52.985 1.391 RESID 67 (L): CB 43.881 43.881 44.453 -0.572 RESID 67 (L): H 7.947 7.947 8.208 -0.261 N HA C CA CB H RESID 3 (K): 0.545 0.365 -0.127 -0.816 -0.734 -0.397 RESID 4 (H): -1.190 -0.029 1.440 1.671 1.927 -0.038 RESID 5 (E): -4.492 0.335 -0.204 1.039 1.220 0.772 RESID 6 (F): -5.422 0.122 1.166 -0.438 -1.069 0.952 RESID 7 (S): -1.739 0.494 1.980 -1.044 -0.177 0.219 RESID 8 (V): -1.575 -0.177 -0.024 1.240 -0.118 -0.359 RESID 9 (D): -4.207 -0.065 -0.169 0.350 -1.136 0.055 RESID 10 (M): -0.111 0.300 0.306 -1.021 2.123 -0.397 RESID 11 (T): -3.456 -0.200 -0.072 0.725 0.029 0.307 RESID 12 (C): -5.258 0.115 -1.516 -0.657 3.186 -0.146 RESID 13 (G): -0.840 ----- -0.480 -1.399 ----- 0.736 RESID 14 (G): 1.810 ----- -0.213 -0.791 ----- 0.354 RESID 15 (C): 1.040 0.084 0.112 0.160 1.676 -0.485 RESID 16 (A): -0.633 -0.086 0.636 0.617 0.153 -0.504 RESID 17 (E): 0.245 -0.032 0.163 0.423 -0.275 0.687 RESID 18 (A): 0.550 -0.012 -0.185 0.464 -0.234 0.552 RESID 19 (V): -0.083 -0.347 -1.313 0.311 -0.095 -0.418 RESID 20 (S): -1.498 0.021 -0.659 0.659 -0.171 0.156 RESID 21 (R): -1.828 0.022 1.825 1.090 0.453 0.540 RESID 22 (V): -4.638 0.288 2.372 0.216 -0.627 0.472 RESID 23 (L): 0.408 0.058 0.331 0.004 -0.728 -0.111 RESID 24 (N): 2.039 0.295 1.833 -0.763 -1.167 0.924 RESID 25 (K): -0.230 -0.053 -0.911 0.416 0.059 0.047 RESID 26 (L): 1.803 -0.161 0.598 1.274 0.164 -0.117 RESID 27 (G): -0.328 ----- -1.564 -0.807 ----- -0.792 RESID 28 (G): -2.126 ----- 1.546 1.702 ----- 0.922 RESID 29 (V): -1.750 0.533 -0.908 0.966 2.629 0.770 RESID 30 (K): 3.713 0.278 -0.715 -1.301 2.036 -0.363 RESID 31 (Y): 3.110 0.749 -1.430 -0.530 0.976 0.558 RESID 32 (D): -2.477 0.113 0.414 -0.103 0.017 0.428 RESID 33 (I): 2.279 -0.001 -0.834 1.383 0.465 0.544 RESID 34 (D): 1.084 -0.071 -0.086 -1.086 -0.334 0.754 RESID 35 (L): -1.794 0.118 ----- 0.559 -0.740 0.083 RESID 36 (P): ----- 0.067 0.544 0.915 0.399 ----- RESID 37 (N): -2.105 0.089 -1.529 -0.184 -1.220 -0.271 RESID 38 (K): 2.428 -0.095 0.771 0.904 -0.094 0.315 RESID 39 (K): 1.581 0.914 0.613 0.051 1.016 0.843 RESID 40 (V): -1.399 0.012 -1.229 -0.207 1.510 0.915 RESID 41 (C): 1.921 0.539 0.724 0.234 0.640 0.347 RESID 42 (I): 2.123 0.049 0.345 1.824 0.282 1.124 RESID 43 (E): 2.471 0.437 1.131 0.347 1.369 1.070 RESID 44 (S): -0.938 -0.024 -2.023 2.857 -0.691 0.493 RESID 45 (E): 0.764 0.293 0.446 -2.469 0.240 -0.028 RESID 46 (H): 2.204 -0.159 1.104 0.153 1.336 0.336 RESID 47 (S): 2.343 0.152 0.583 -1.952 1.576 0.641 RESID 48 (M): 0.145 -0.840 3.501 3.176 -0.595 -0.153 RESID 49 (D): -1.990 -0.351 2.390 2.307 -0.064 0.106 RESID 50 (T): 4.353 0.148 1.319 0.952 -0.349 -0.138 RESID 51 (L): 4.460 -0.449 -0.947 0.450 1.534 -0.108 RESID 52 (L): 3.752 0.056 -0.656 0.706 2.577 1.543 RESID 53 (A): -2.923 0.036 1.060 0.019 0.100 0.150 RESID 54 (T): -1.562 -0.270 -0.728 0.199 -0.642 0.244 RESID 55 (L): -1.264 -0.159 1.425 -0.049 1.548 -0.256 RESID 56 (K): 2.376 -0.292 0.030 1.393 0.148 0.218 RESID 57 (K): -1.450 0.111 0.483 0.306 0.624 0.084 RESID 58 (T): -3.694 -0.077 1.037 1.808 2.042 -0.487 RESID 59 (G): -1.710 ----- -1.216 -0.542 ----- -0.195 RESID 60 (A): -0.398 0.078 0.292 -0.452 0.210 0.266 RESID 61 (T): 0.888 0.183 0.962 0.066 -0.634 0.196 RESID 62 (V): 5.054 0.633 -0.085 -0.800 0.545 0.508 RESID 63 (S): -6.453 -0.236 0.418 -0.222 -0.148 -0.144 RESID 64 (Y): -1.136 0.998 0.821 0.985 1.305 0.484 RESID 65 (L): 1.999 0.120 -0.635 -0.326 -0.062 -0.306 RESID 66 (G): -0.282 ----- -0.460 0.681 ----- -1.677 RESID 67 (L): 4.265 0.024 1.453 1.391 -0.572 -0.261 DATA CS_STAT_INFO N RMS: 2.586 ppm Count: 64 Average Difference: 0.175 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 70 Average Difference: -0.101 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 65 Average Difference: -0.215 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 66 Average Difference: -0.302 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 60 Average Difference: -0.390 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 64 Average Difference: -0.196 +/- 0.539 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.672 -0.419 RESID 2 (P): C 174.299 174.299 175.898 -1.599 RESID 2 (P): CA 63.335 63.335 62.663 0.672 RESID 2 (P): CB 32.633 32.633 32.595 0.038 RESID 3 (K): N 121.020 121.020 120.239 0.781 RESID 3 (K): HA 4.934 4.934 4.354 0.580 RESID 3 (K): C 175.055 175.055 175.408 -0.353 RESID 3 (K): CA 54.894 54.894 56.019 -1.125 RESID 3 (K): CB 34.382 34.382 33.809 0.573 RESID 3 (K): H 8.038 8.038 8.390 -0.352 RESID 4 (H): N 122.815 122.815 122.382 0.433 RESID 4 (H): HA 4.959 4.959 5.059 -0.100 RESID 4 (H): C 174.771 174.771 174.138 0.633 RESID 4 (H): CA 56.042 56.042 54.322 1.720 RESID 4 (H): CB 35.244 35.244 32.754 2.490 RESID 4 (H): H 8.908 8.908 8.585 0.323 RESID 5 (E): N 122.404 122.404 126.131 -3.727 RESID 5 (E): HA 5.293 5.293 4.563 0.730 RESID 5 (E): C 174.389 174.389 174.408 -0.019 RESID 5 (E): CA 55.848 55.848 55.464 0.384 RESID 5 (E): CB 32.742 32.742 31.957 0.785 RESID 5 (E): H 8.951 8.951 8.294 0.657 RESID 6 (F): N 119.234 119.234 124.639 -5.405 RESID 6 (F): HA 5.185 5.185 4.996 0.189 RESID 6 (F): C 175.130 175.130 173.786 1.344 RESID 6 (F): CA 56.746 56.746 57.035 -0.290 RESID 6 (F): CB 42.682 42.682 44.270 -1.588 RESID 6 (F): H 9.075 9.075 8.177 0.898 RESID 7 (S): N 118.028 118.028 117.476 0.552 RESID 7 (S): HA 5.322 5.322 4.853 0.469 RESID 7 (S): C 174.651 174.651 172.328 2.323 RESID 7 (S): CA 56.636 56.636 57.361 -0.725 RESID 7 (S): CB 63.983 63.983 64.877 -0.895 RESID 7 (S): H 9.346 9.346 8.442 0.904 RESID 8 (V): N 125.476 125.476 127.634 -2.158 RESID 8 (V): HA 4.683 4.683 5.178 -0.495 RESID 8 (V): C 174.360 174.360 174.241 0.119 RESID 8 (V): CA 61.020 61.020 59.695 1.325 RESID 8 (V): CB 35.221 35.221 35.126 0.095 RESID 8 (V): H 8.129 8.129 8.434 -0.305 RESID 9 (D): N 124.989 124.989 129.840 -4.851 RESID 9 (D): HA 4.696 4.696 4.681 0.015 RESID 9 (D): C 175.278 175.278 175.759 -0.481 RESID 9 (D): CA 54.011 54.011 53.696 0.315 RESID 9 (D): CB 40.521 40.521 41.648 -1.127 RESID 9 (D): H 8.285 8.285 8.100 0.185 RESID 10 (M): N 125.927 125.927 124.075 1.852 RESID 10 (M): HA 4.712 4.712 4.422 0.290 RESID 10 (M): C 175.748 175.748 176.827 -1.079 RESID 10 (M): CA 54.825 54.825 56.909 -2.084 RESID 10 (M): CB 34.030 34.030 32.829 1.201 RESID 10 (M): H 8.096 8.096 8.657 -0.561 RESID 11 (T): N 116.339 116.339 119.541 -3.202 RESID 11 (T): HA 4.326 4.326 4.431 -0.105 RESID 11 (T): C 174.832 174.832 175.421 -0.589 RESID 11 (T): CA 63.908 63.908 62.753 1.155 RESID 11 (T): CB 69.529 69.529 69.546 -0.017 RESID 11 (T): H 8.886 8.886 8.843 0.043 RESID 12 (C): N 117.534 117.534 121.811 -4.277 RESID 12 (C): HA 4.795 4.795 4.786 0.009 RESID 12 (C): C 174.892 174.892 176.925 -2.033 RESID 12 (C): CA 57.615 57.615 58.164 -0.549 RESID 12 (C): CB 29.481 29.481 28.116 1.365 RESID 12 (C): H 8.183 8.183 8.593 -0.410 RESID 13 (G): N 110.516 110.516 111.154 -0.638 RESID 13 (G): C 175.328 175.328 176.108 -0.780 RESID 13 (G): CA 46.581 46.581 47.826 -1.245 RESID 13 (G): H 8.737 8.737 8.348 0.389 RESID 14 (G): N 110.521 110.521 108.301 2.220 RESID 14 (G): C 175.741 175.741 175.530 0.211 RESID 14 (G): CA 46.006 46.006 46.629 -0.623 RESID 14 (G): H 8.677 8.677 8.251 0.426 RESID 15 (C): N 121.304 121.304 120.158 1.146 RESID 15 (C): HA 4.363 4.363 4.371 -0.008 RESID 15 (C): C 176.557 176.557 176.509 0.048 RESID 15 (C): CA 61.356 61.356 61.137 0.219 RESID 15 (C): CB 28.522 28.522 27.787 0.735 RESID 15 (C): H 7.853 7.853 8.313 -0.460 RESID 16 (A): N 121.907 121.907 122.223 -0.316 RESID 16 (A): HA 4.022 4.022 3.965 0.057 RESID 16 (A): C 180.089 180.089 178.717 1.372 RESID 16 (A): CA 55.794 55.794 55.286 0.507 RESID 16 (A): CB 18.282 18.282 17.828 0.455 RESID 16 (A): H 8.196 8.196 8.755 -0.559 RESID 17 (E): N 118.976 118.976 118.827 0.149 RESID 17 (E): HA 4.065 4.065 3.958 0.107 RESID 17 (E): C 178.541 178.541 177.958 0.583 RESID 17 (E): CA 59.680 59.680 59.293 0.387 RESID 17 (E): CB 29.181 29.181 29.464 -0.283 RESID 17 (E): H 8.518 8.518 7.861 0.657 RESID 18 (A): N 122.909 122.909 120.336 2.573 RESID 18 (A): HA 4.089 4.089 4.103 -0.014 RESID 18 (A): C 179.665 179.665 179.819 -0.154 RESID 18 (A): CA 55.084 55.084 54.666 0.418 RESID 18 (A): CB 18.145 18.145 18.262 -0.116 RESID 18 (A): H 7.863 7.863 7.323 0.540 RESID 19 (V): N 118.050 118.050 118.645 -0.595 RESID 19 (V): HA 3.297 3.297 3.674 -0.377 RESID 19 (V): C 176.602 176.602 177.984 -1.382 RESID 19 (V): CA 66.301 66.301 65.981 0.320 RESID 19 (V): CB 31.471 31.471 31.131 0.340 RESID 19 (V): H 7.989 7.989 8.134 -0.145 RESID 20 (S): N 113.425 113.425 115.585 -2.160 RESID 20 (S): HA 4.086 4.086 4.111 -0.025 RESID 20 (S): C 175.600 175.600 177.209 -1.609 RESID 20 (S): CA 62.064 62.064 61.763 0.301 RESID 20 (S): CB 62.443 62.443 62.814 -0.371 RESID 20 (S): H 7.808 7.808 7.933 -0.125 RESID 21 (R): N 119.858 119.858 122.158 -2.300 RESID 21 (R): HA 4.004 4.004 3.929 0.075 RESID 21 (R): C 180.231 180.231 178.697 1.534 RESID 21 (R): CA 60.070 60.070 59.025 1.046 RESID 21 (R): CB 30.476 30.476 29.874 0.602 RESID 21 (R): H 8.086 8.086 7.496 0.590 RESID 22 (V): N 112.224 112.224 119.635 -7.411 RESID 22 (V): HA 4.022 4.022 3.664 0.358 RESID 22 (V): C 179.211 179.211 177.014 2.197 RESID 22 (V): CA 64.946 64.946 65.118 -0.172 RESID 22 (V): CB 30.663 30.663 31.546 -0.883 RESID 22 (V): H 7.943 7.943 7.359 0.584 RESID 23 (L): N 122.146 122.146 121.197 0.949 RESID 23 (L): HA 3.986 3.986 4.001 -0.015 RESID 23 (L): C 178.347 178.347 177.784 0.563 RESID 23 (L): CA 57.249 57.249 57.395 -0.146 RESID 23 (L): CB 40.850 40.850 41.675 -0.826 RESID 23 (L): H 7.692 7.692 7.945 -0.253 RESID 24 (N): N 118.578 118.578 116.685 1.893 RESID 24 (N): HA 4.529 4.529 4.262 0.267 RESID 24 (N): C 178.060 178.060 177.149 0.911 RESID 24 (N): CA 55.606 55.606 56.451 -0.845 RESID 24 (N): CB 37.192 37.192 38.309 -1.117 RESID 24 (N): H 8.683 8.683 7.947 0.736 RESID 25 (K): N 118.395 118.395 119.577 -1.182 RESID 25 (K): HA 4.064 4.064 4.035 0.029 RESID 25 (K): C 177.770 177.770 178.691 -0.921 RESID 25 (K): CA 58.245 58.245 58.534 -0.289 RESID 25 (K): CB 32.186 32.186 32.245 -0.059 RESID 25 (K): H 7.469 7.469 7.514 -0.045 RESID 26 (L): N 121.105 121.105 118.729 2.376 RESID 26 (L): HA 4.091 4.091 4.198 -0.107 RESID 26 (L): C 178.609 178.609 178.380 0.229 RESID 26 (L): CA 57.742 57.742 56.625 1.117 RESID 26 (L): CB 42.191 42.191 41.876 0.315 RESID 26 (L): H 7.209 7.209 7.593 -0.384 RESID 27 (G): N 104.036 104.036 105.448 -1.412 RESID 27 (G): C 173.508 173.508 174.823 -1.315 RESID 27 (G): CA 44.233 44.233 45.453 -1.220 RESID 27 (G): H 7.691 7.691 8.412 -0.721 RESID 28 (G): N 106.538 106.538 107.345 -0.807 RESID 28 (G): C 175.737 175.737 174.220 1.517 RESID 28 (G): CA 47.618 47.618 45.913 1.705 RESID 28 (G): H 8.603 8.603 8.526 0.077 RESID 29 (V): N 112.116 112.116 116.091 -3.975 RESID 29 (V): HA 4.949 4.949 4.582 0.367 RESID 29 (V): C 174.487 174.487 175.670 -1.183 RESID 29 (V): CA 59.738 59.738 59.394 0.344 RESID 29 (V): CB 36.514 36.514 33.995 2.519 RESID 29 (V): H 7.974 7.974 7.342 0.632 RESID 30 (K): N 124.568 124.568 120.957 3.611 RESID 30 (K): HA 4.648 4.648 4.441 0.207 RESID 30 (K): C 174.964 174.964 175.748 -0.784 RESID 30 (K): CA 56.003 56.003 57.274 -1.271 RESID 30 (K): CB 34.639 34.639 32.223 2.416 RESID 30 (K): H 8.370 8.370 8.761 -0.391 RESID 31 (Y): N 121.504 121.504 119.580 1.924 RESID 31 (Y): HA 5.984 5.984 5.143 0.841 RESID 31 (Y): C 172.758 172.758 173.719 -0.961 RESID 31 (Y): CA 55.124 55.124 55.859 -0.735 RESID 31 (Y): CB 42.781 42.781 42.083 0.698 RESID 31 (Y): H 8.531 8.531 8.079 0.452 RESID 32 (D): N 119.262 119.262 121.405 -2.143 RESID 32 (D): HA 4.992 4.992 4.815 0.177 RESID 32 (D): C 174.839 174.839 174.632 0.207 RESID 32 (D): CA 53.283 53.283 53.600 -0.317 RESID 32 (D): CB 44.851 44.851 44.762 0.089 RESID 32 (D): H 8.750 8.750 8.352 0.398 RESID 33 (I): N 124.951 124.951 123.856 1.095 RESID 33 (I): HA 4.359 4.359 4.355 0.004 RESID 33 (I): C 173.855 173.855 174.783 -0.928 RESID 33 (I): CA 61.932 61.932 60.767 1.165 RESID 33 (I): CB 39.634 39.634 39.757 -0.123 RESID 33 (I): H 9.001 9.001 8.536 0.465 RESID 34 (D): N 130.202 130.202 128.593 1.609 RESID 34 (D): HA 4.975 4.975 5.034 -0.059 RESID 34 (D): C 175.761 175.761 175.820 -0.059 RESID 34 (D): CA 51.809 51.809 53.062 -1.253 RESID 34 (D): CB 41.241 41.241 40.836 0.405 RESID 34 (D): H 9.033 9.033 8.240 0.793 RESID 35 (L): N 123.830 123.830 125.332 -1.502 RESID 35 (L): HA 4.310 4.310 4.344 -0.034 RESID 35 (L): CA 59.862 59.862 59.251 0.611 RESID 35 (L): CB 39.352 39.352 40.874 -1.522 RESID 35 (L): H 8.888 8.888 8.735 0.153 RESID 36 (P): HA 4.296 4.296 4.259 0.037 RESID 36 (P): C 177.959 177.959 178.105 -0.146 RESID 36 (P): CA 66.386 66.386 65.621 0.765 RESID 36 (P): CB 31.493 31.493 31.358 0.135 RESID 37 (N): N 110.308 110.308 113.901 -3.593 RESID 37 (N): HA 4.899 4.899 4.813 0.086 RESID 37 (N): C 172.880 172.880 174.742 -1.862 RESID 37 (N): CA 52.608 52.608 52.719 -0.111 RESID 37 (N): CB 38.545 38.545 39.772 -1.227 RESID 37 (N): H 7.255 7.255 7.501 -0.246 RESID 38 (K): N 119.648 119.648 116.094 3.554 RESID 38 (K): HA 3.832 3.832 3.927 -0.095 RESID 38 (K): C 175.375 175.375 174.815 0.560 RESID 38 (K): CA 58.228 58.228 57.288 0.940 RESID 38 (K): CB 29.452 29.452 29.515 -0.063 RESID 38 (K): H 8.328 8.328 7.858 0.470 RESID 39 (K): N 116.950 116.950 115.581 1.369 RESID 39 (K): HA 5.654 5.654 4.663 0.991 RESID 39 (K): C 174.797 174.797 173.981 0.816 RESID 39 (K): CA 54.904 54.904 54.734 0.170 RESID 39 (K): CB 37.619 37.619 36.720 0.899 RESID 39 (K): H 8.203 8.203 7.384 0.819 RESID 40 (V): N 121.279 121.279 117.529 3.750 RESID 40 (V): HA 4.974 4.974 4.935 0.039 RESID 40 (V): C 173.992 173.992 174.665 -0.673 RESID 40 (V): CA 60.691 60.691 60.378 0.313 RESID 40 (V): CB 35.817 35.817 34.112 1.705 RESID 40 (V): H 9.115 9.115 8.015 1.100 RESID 41 (C): N 126.779 126.779 126.489 0.290 RESID 41 (C): HA 5.635 5.635 5.014 0.621 RESID 41 (C): C 174.839 174.839 173.432 1.407 RESID 41 (C): CA 56.971 56.971 57.053 -0.082 RESID 41 (C): CB 29.139 29.139 29.062 0.077 RESID 41 (C): H 8.767 8.767 8.298 0.469 RESID 42 (I): N 125.941 125.941 128.131 -2.190 RESID 42 (I): HA 4.979 4.979 4.849 0.130 RESID 42 (I): C 174.113 174.113 173.257 0.856 RESID 42 (I): CA 61.229 61.229 59.486 1.743 RESID 42 (I): CB 42.439 42.439 41.995 0.444 RESID 42 (I): H 9.697 9.697 8.535 1.162 RESID 43 (E): N 130.488 130.488 129.776 0.712 RESID 43 (E): HA 5.456 5.456 4.816 0.640 RESID 43 (E): C 176.185 176.185 174.521 1.664 RESID 43 (E): CA 54.885 54.885 55.525 -0.640 RESID 43 (E): CB 32.026 32.026 31.753 0.274 RESID 43 (E): H 9.510 9.510 8.396 1.114 RESID 44 (S): N 119.391 119.391 120.426 -1.035 RESID 44 (S): HA 4.868 4.868 4.761 0.107 RESID 44 (S): C 173.026 173.026 174.664 -1.638 RESID 44 (S): CA 59.104 59.104 56.605 2.499 RESID 44 (S): CB 66.159 66.159 65.369 0.790 RESID 44 (S): H 8.681 8.681 8.608 0.073 RESID 45 (E): N 121.420 121.420 122.206 -0.786 RESID 45 (E): HA 4.554 4.554 4.278 0.276 RESID 45 (E): C 177.473 177.473 176.934 0.539 RESID 45 (E): CA 56.207 56.207 58.506 -2.299 RESID 45 (E): CB 29.851 29.851 29.807 0.044 RESID 45 (E): H 9.026 9.026 8.838 0.188 RESID 46 (H): N 119.653 119.653 119.174 0.479 RESID 46 (H): HA 4.643 4.643 4.652 -0.009 RESID 46 (H): C 175.514 175.514 174.754 0.760 RESID 46 (H): CA 56.915 56.915 57.360 -0.445 RESID 46 (H): CB 31.725 31.725 30.592 1.133 RESID 46 (H): H 8.423 8.423 7.587 0.836 RESID 47 (S): N 116.562 116.562 114.596 1.966 RESID 47 (S): HA 4.349 4.349 4.339 0.010 RESID 47 (S): C 174.638 174.638 173.362 1.276 RESID 47 (S): CA 57.438 57.438 59.690 -2.252 RESID 47 (S): CB 65.022 65.022 62.158 2.864 RESID 47 (S): H 9.093 9.093 8.643 0.450 RESID 48 (M): N 121.402 121.402 117.852 3.550 RESID 48 (M): HA 3.412 3.412 4.589 -1.177 RESID 48 (M): C 177.797 177.797 174.052 3.745 RESID 48 (M): CA 60.298 60.298 55.953 4.345 RESID 48 (M): CB 30.776 30.776 32.576 -1.800 RESID 48 (M): H 8.920 8.920 8.178 0.742 RESID 49 (D): N 116.251 116.251 117.723 -1.472 RESID 49 (D): HA 4.202 4.202 4.448 -0.246 RESID 49 (D): C 179.291 179.291 176.874 2.417 RESID 49 (D): CA 57.555 57.555 55.493 2.062 RESID 49 (D): CB 40.852 40.852 40.610 0.242 RESID 49 (D): H 8.345 8.345 8.211 0.134 RESID 50 (T): N 120.023 120.023 117.214 2.809 RESID 50 (T): HA 4.305 4.305 4.106 0.199 RESID 50 (T): C 177.416 177.416 176.104 1.312 RESID 50 (T): CA 66.392 66.392 64.396 1.996 RESID 50 (T): CB 68.452 68.452 68.556 -0.104 RESID 50 (T): H 8.019 8.019 8.277 -0.258 RESID 51 (L): N 124.562 124.562 121.089 3.473 RESID 51 (L): HA 3.508 3.508 3.863 -0.355 RESID 51 (L): C 177.386 177.386 178.318 -0.932 RESID 51 (L): CA 58.463 58.463 58.321 0.142 RESID 51 (L): CB 42.368 42.368 41.068 1.300 RESID 51 (L): H 8.043 8.043 8.087 -0.044 RESID 52 (L): N 120.718 120.718 116.349 4.369 RESID 52 (L): HA 3.546 3.546 3.782 -0.236 RESID 52 (L): C 178.065 178.065 178.736 -0.671 RESID 52 (L): CA 58.471 58.471 58.082 0.389 RESID 52 (L): CB 42.701 42.701 40.169 2.532 RESID 52 (L): H 8.993 8.993 7.684 1.309 RESID 53 (A): N 118.641 118.641 121.485 -2.844 RESID 53 (A): HA 3.913 3.913 3.910 0.003 RESID 53 (A): C 180.677 180.677 179.689 0.988 RESID 53 (A): CA 55.035 55.035 55.088 -0.053 RESID 53 (A): CB 18.169 18.169 17.977 0.192 RESID 53 (A): H 7.859 7.859 7.689 0.170 RESID 54 (T): N 114.407 114.407 115.682 -1.275 RESID 54 (T): HA 3.662 3.662 4.017 -0.355 RESID 54 (T): C 175.694 175.694 176.566 -0.872 RESID 54 (T): CA 67.449 67.449 65.905 1.544 RESID 54 (T): CB 68.226 68.226 68.626 -0.400 RESID 54 (T): H 7.688 7.688 7.605 0.083 RESID 55 (L): N 119.491 119.491 120.950 -1.459 RESID 55 (L): HA 3.802 3.802 4.042 -0.240 RESID 55 (L): C 179.660 179.660 178.200 1.460 RESID 55 (L): CA 57.851 57.851 57.701 0.150 RESID 55 (L): CB 43.007 43.007 41.329 1.678 RESID 55 (L): H 8.104 8.104 8.548 -0.444 RESID 56 (K): N 119.317 119.317 117.229 2.088 RESID 56 (K): HA 3.969 3.969 4.060 -0.091 RESID 56 (K): C 179.227 179.227 178.353 0.874 RESID 56 (K): CA 59.776 59.776 58.382 1.394 RESID 56 (K): CB 32.222 32.222 31.996 0.226 RESID 56 (K): H 8.333 8.333 8.385 -0.052 RESID 57 (K): N 120.188 120.188 118.133 2.055 RESID 57 (K): HA 4.162 4.162 4.011 0.151 RESID 57 (K): C 178.128 178.128 177.793 0.335 RESID 57 (K): CA 59.083 59.083 58.850 0.233 RESID 57 (K): CB 32.452 32.452 32.142 0.310 RESID 57 (K): H 7.646 7.646 7.461 0.185 RESID 58 (T): N 106.563 106.563 110.956 -4.393 RESID 58 (T): HA 4.277 4.277 4.323 -0.046 RESID 58 (T): C 175.933 175.933 175.504 0.429 RESID 58 (T): CA 63.742 63.742 63.293 0.449 RESID 58 (T): CB 71.108 71.108 70.227 0.881 RESID 58 (T): H 7.483 7.483 7.478 0.005 RESID 59 (G): N 108.569 108.569 108.925 -0.356 RESID 59 (G): C 173.171 173.171 173.846 -0.675 RESID 59 (G): CA 44.991 44.991 44.777 0.214 RESID 59 (G): H 7.774 7.774 7.539 0.235 RESID 60 (A): N 122.420 122.420 123.249 -0.829 RESID 60 (A): HA 4.506 4.506 4.393 0.113 RESID 60 (A): C 177.155 177.155 177.585 -0.430 RESID 60 (A): CA 51.055 51.055 51.700 -0.645 RESID 60 (A): CB 20.308 20.308 20.131 0.177 RESID 60 (A): H 7.524 7.524 7.343 0.181 RESID 61 (T): N 117.690 117.690 114.677 3.013 RESID 61 (T): HA 4.321 4.321 4.319 0.002 RESID 61 (T): C 174.635 174.635 174.571 0.064 RESID 61 (T): CA 63.922 63.922 62.336 1.586 RESID 61 (T): CB 68.904 68.904 68.855 0.049 RESID 61 (T): H 8.491 8.491 8.611 -0.120 RESID 62 (V): N 129.030 129.030 121.548 7.482 RESID 62 (V): HA 5.314 5.314 4.991 0.323 RESID 62 (V): C 174.947 174.947 175.177 -0.230 RESID 62 (V): CA 60.315 60.315 59.904 0.411 RESID 62 (V): CB 35.664 35.664 33.532 2.131 RESID 62 (V): H 8.709 8.709 8.343 0.366 RESID 63 (S): N 119.588 119.588 122.736 -3.148 RESID 63 (S): HA 4.865 4.865 4.853 0.012 RESID 63 (S): C 173.019 173.019 172.547 0.472 RESID 63 (S): CA 57.347 57.347 57.628 -0.281 RESID 63 (S): CB 65.605 65.605 65.725 -0.120 RESID 63 (S): H 8.988 8.988 8.464 0.524 RESID 64 (Y): N 125.400 125.400 125.216 0.184 RESID 64 (Y): HA 4.579 4.579 2.992 1.587 RESID 64 (Y): C 175.523 175.523 174.387 1.136 RESID 64 (Y): CA 57.454 57.454 56.836 0.618 RESID 64 (Y): CB 39.022 39.022 38.238 0.784 RESID 64 (Y): H 9.391 9.391 8.669 0.722 RESID 65 (L): N 128.500 128.500 127.148 1.352 RESID 65 (L): HA 4.319 4.319 4.134 0.185 RESID 65 (L): C 176.473 176.473 177.150 -0.677 RESID 65 (L): CA 54.677 54.677 55.708 -1.031 RESID 65 (L): CB 42.058 42.058 42.649 -0.591 RESID 65 (L): H 8.304 8.304 8.178 0.126 RESID 66 (G): N 105.737 105.737 104.041 1.696 RESID 66 (G): C 171.330 171.330 171.959 -0.629 RESID 66 (G): CA 45.036 45.036 44.930 0.106 RESID 66 (G): H 5.977 5.977 7.679 -1.702 RESID 67 (L): N 120.133 120.133 119.528 0.605 RESID 67 (L): HA 4.782 4.782 4.710 0.072 RESID 67 (L): C 177.339 177.339 176.559 0.780 RESID 67 (L): CA 54.376 54.376 54.308 0.068 RESID 67 (L): CB 43.881 43.881 44.180 -0.299 RESID 67 (L): H 7.947 7.947 8.515 -0.568 N HA C CA CB H RESID 3 (K): 0.781 0.580 -0.353 -1.125 0.573 -0.352 RESID 4 (H): 0.433 -0.100 0.633 1.720 2.490 0.323 RESID 5 (E): -3.727 0.730 -0.019 0.384 0.785 0.657 RESID 6 (F): -5.405 0.189 1.344 -0.290 -1.588 0.898 RESID 7 (S): 0.552 0.469 2.323 -0.725 -0.895 0.904 RESID 8 (V): -2.158 -0.495 0.119 1.325 0.095 -0.305 RESID 9 (D): -4.851 0.015 -0.481 0.315 -1.127 0.185 RESID 10 (M): 1.852 0.290 -1.079 -2.084 1.201 -0.561 RESID 11 (T): -3.202 -0.105 -0.589 1.155 -0.017 0.043 RESID 12 (C): -4.277 0.009 -2.033 -0.549 1.365 -0.410 RESID 13 (G): -0.638 ----- -0.780 -1.245 ----- 0.389 RESID 14 (G): 2.220 ----- 0.211 -0.623 ----- 0.426 RESID 15 (C): 1.146 -0.008 0.048 0.219 0.735 -0.460 RESID 16 (A): -0.316 0.057 1.372 0.507 0.455 -0.559 RESID 17 (E): 0.149 0.107 0.583 0.387 -0.283 0.657 RESID 18 (A): 2.573 -0.014 -0.154 0.418 -0.116 0.540 RESID 19 (V): -0.595 -0.377 -1.382 0.320 0.340 -0.145 RESID 20 (S): -2.160 -0.025 -1.609 0.301 -0.371 -0.125 RESID 21 (R): -2.300 0.075 1.534 1.046 0.602 0.590 RESID 22 (V): -7.411 0.358 2.197 -0.172 -0.883 0.584 RESID 23 (L): 0.949 -0.015 0.563 -0.146 -0.826 -0.253 RESID 24 (N): 1.893 0.267 0.911 -0.845 -1.117 0.736 RESID 25 (K): -1.182 0.029 -0.921 -0.289 -0.059 -0.045 RESID 26 (L): 2.376 -0.107 0.229 1.117 0.315 -0.384 RESID 27 (G): -1.412 ----- -1.315 -1.220 ----- -0.721 RESID 28 (G): -0.807 ----- 1.517 1.705 ----- 0.077 RESID 29 (V): -3.975 0.367 -1.183 0.344 2.519 0.632 RESID 30 (K): 3.611 0.207 -0.784 -1.271 2.416 -0.391 RESID 31 (Y): 1.924 0.841 -0.961 -0.735 0.698 0.452 RESID 32 (D): -2.143 0.177 0.207 -0.317 0.089 0.398 RESID 33 (I): 1.095 0.004 -0.928 1.165 -0.123 0.465 RESID 34 (D): 1.609 -0.059 -0.059 -1.253 0.405 0.793 RESID 35 (L): -1.502 -0.034 ----- 0.611 -1.522 0.153 RESID 36 (P): ----- 0.037 -0.146 0.765 0.135 ----- RESID 37 (N): -3.593 0.086 -1.862 -0.111 -1.227 -0.246 RESID 38 (K): 3.554 -0.095 0.560 0.940 -0.063 0.470 RESID 39 (K): 1.369 0.991 0.816 0.170 0.899 0.819 RESID 40 (V): 3.750 0.039 -0.673 0.313 1.705 1.100 RESID 41 (C): 0.290 0.621 1.407 -0.082 0.077 0.469 RESID 42 (I): -2.190 0.130 0.856 1.743 0.444 1.162 RESID 43 (E): 0.712 0.640 1.664 -0.640 0.274 1.114 RESID 44 (S): -1.035 0.107 -1.638 2.499 0.790 0.073 RESID 45 (E): -0.786 0.276 0.539 -2.299 0.044 0.188 RESID 46 (H): 0.479 -0.009 0.760 -0.445 1.133 0.836 RESID 47 (S): 1.966 0.010 1.276 -2.252 2.864 0.450 RESID 48 (M): 3.550 -1.177 3.745 4.345 -1.800 0.742 RESID 49 (D): -1.472 -0.246 2.417 2.062 0.242 0.134 RESID 50 (T): 2.809 0.199 1.312 1.996 -0.104 -0.258 RESID 51 (L): 3.473 -0.355 -0.932 0.142 1.300 -0.044 RESID 52 (L): 4.369 -0.236 -0.671 0.389 2.532 1.309 RESID 53 (A): -2.844 0.003 0.988 -0.053 0.192 0.170 RESID 54 (T): -1.275 -0.355 -0.872 1.544 -0.400 0.083 RESID 55 (L): -1.459 -0.240 1.460 0.150 1.678 -0.444 RESID 56 (K): 2.088 -0.091 0.874 1.394 0.226 -0.052 RESID 57 (K): 2.055 0.151 0.335 0.233 0.310 0.185 RESID 58 (T): -4.393 -0.046 0.429 0.449 0.881 0.005 RESID 59 (G): -0.356 ----- -0.675 0.214 ----- 0.235 RESID 60 (A): -0.829 0.113 -0.430 -0.645 0.177 0.181 RESID 61 (T): 3.013 0.002 0.064 1.586 0.049 -0.120 RESID 62 (V): 7.482 0.323 -0.230 0.411 2.131 0.366 RESID 63 (S): -3.148 0.012 0.472 -0.281 -0.120 0.524 RESID 64 (Y): 0.184 1.587 1.136 0.618 0.784 0.722 RESID 65 (L): 1.352 0.185 -0.677 -1.031 -0.591 0.126 RESID 66 (G): 1.696 ----- -0.629 0.106 ----- -1.702 RESID 67 (L): 0.605 0.072 0.780 0.068 -0.299 -0.568 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 64 Average Difference: 0.054 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 70 Average Difference: -0.107 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 65 Average Difference: -0.154 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 66 Average Difference: -0.229 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 60 Average Difference: -0.341 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 64 Average Difference: -0.207 +/- 0.540 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.459 -0.206 RESID 2 (P): C 174.299 174.299 175.471 -1.172 RESID 2 (P): CA 63.335 63.335 62.761 0.574 RESID 2 (P): CB 32.633 32.633 32.042 0.591 RESID 3 (K): N 121.020 121.020 121.499 -0.479 RESID 3 (K): HA 4.934 4.934 4.468 0.466 RESID 3 (K): C 175.055 175.055 174.837 0.218 RESID 3 (K): CA 54.894 54.894 55.825 -0.931 RESID 3 (K): CB 34.382 34.382 34.712 -0.330 RESID 3 (K): H 8.038 8.038 8.215 -0.177 RESID 4 (H): N 122.815 122.815 124.231 -1.416 RESID 4 (H): HA 4.959 4.959 5.037 -0.078 RESID 4 (H): C 174.771 174.771 173.649 1.122 RESID 4 (H): CA 56.042 56.042 55.517 0.525 RESID 4 (H): CB 35.244 35.244 33.171 2.073 RESID 4 (H): H 8.908 8.908 8.297 0.611 RESID 5 (E): N 122.404 122.404 125.891 -3.487 RESID 5 (E): HA 5.293 5.293 4.832 0.461 RESID 5 (E): C 174.389 174.389 174.530 -0.141 RESID 5 (E): CA 55.848 55.848 55.008 0.840 RESID 5 (E): CB 32.742 32.742 32.436 0.306 RESID 5 (E): H 8.951 8.951 8.212 0.739 RESID 6 (F): N 119.234 119.234 124.763 -5.529 RESID 6 (F): HA 5.185 5.185 4.975 0.210 RESID 6 (F): C 175.130 175.130 174.203 0.927 RESID 6 (F): CA 56.746 56.746 56.373 0.373 RESID 6 (F): CB 42.682 42.682 43.610 -0.928 RESID 6 (F): H 9.075 9.075 8.685 0.390 RESID 7 (S): N 118.028 118.028 118.082 -0.054 RESID 7 (S): HA 5.322 5.322 4.815 0.507 RESID 7 (S): C 174.651 174.651 172.648 2.003 RESID 7 (S): CA 56.636 56.636 56.978 -0.342 RESID 7 (S): CB 63.983 63.983 64.259 -0.276 RESID 7 (S): H 9.346 9.346 8.292 1.054 RESID 8 (V): N 125.476 125.476 126.912 -1.436 RESID 8 (V): HA 4.683 4.683 4.816 -0.133 RESID 8 (V): C 174.360 174.360 174.323 0.037 RESID 8 (V): CA 61.020 61.020 59.625 1.395 RESID 8 (V): CB 35.221 35.221 35.253 -0.032 RESID 8 (V): H 8.129 8.129 8.512 -0.384 RESID 9 (D): N 124.989 124.989 128.920 -3.931 RESID 9 (D): HA 4.696 4.696 4.699 -0.003 RESID 9 (D): C 175.278 175.278 175.588 -0.310 RESID 9 (D): CA 54.011 54.011 54.081 -0.070 RESID 9 (D): CB 40.521 40.521 41.486 -0.965 RESID 9 (D): H 8.285 8.285 8.145 0.140 RESID 10 (M): N 125.927 125.927 124.277 1.650 RESID 10 (M): HA 4.712 4.712 4.447 0.265 RESID 10 (M): C 175.748 175.748 176.226 -0.478 RESID 10 (M): CA 54.825 54.825 56.196 -1.371 RESID 10 (M): CB 34.030 34.030 32.279 1.751 RESID 10 (M): H 8.096 8.096 8.535 -0.439 RESID 11 (T): N 116.339 116.339 118.156 -1.817 RESID 11 (T): HA 4.326 4.326 4.428 -0.102 RESID 11 (T): C 174.832 174.832 175.537 -0.705 RESID 11 (T): CA 63.908 63.908 62.825 1.083 RESID 11 (T): CB 69.529 69.529 69.579 -0.050 RESID 11 (T): H 8.886 8.886 8.602 0.284 RESID 12 (C): N 117.534 117.534 121.454 -3.920 RESID 12 (C): HA 4.795 4.795 4.757 0.038 RESID 12 (C): C 174.892 174.892 176.305 -1.413 RESID 12 (C): CA 57.615 57.615 58.028 -0.413 RESID 12 (C): CB 29.481 29.481 26.861 2.620 RESID 12 (C): H 8.183 8.183 8.407 -0.224 RESID 13 (G): N 110.516 110.516 111.062 -0.546 RESID 13 (G): C 175.328 175.328 176.095 -0.767 RESID 13 (G): CA 46.581 46.581 47.837 -1.256 RESID 13 (G): H 8.737 8.737 8.365 0.372 RESID 14 (G): N 110.521 110.521 108.609 1.912 RESID 14 (G): C 175.741 175.741 175.861 -0.120 RESID 14 (G): CA 46.006 46.006 46.933 -0.927 RESID 14 (G): H 8.677 8.677 8.429 0.248 RESID 15 (C): N 121.304 121.304 120.450 0.854 RESID 15 (C): HA 4.363 4.363 4.503 -0.140 RESID 15 (C): C 176.557 176.557 176.653 -0.096 RESID 15 (C): CA 61.356 61.356 59.883 1.474 RESID 15 (C): CB 28.522 28.522 27.117 1.405 RESID 15 (C): H 7.853 7.853 8.339 -0.486 RESID 16 (A): N 121.907 121.907 123.665 -1.758 RESID 16 (A): HA 4.022 4.022 4.119 -0.097 RESID 16 (A): C 180.089 180.089 179.269 0.820 RESID 16 (A): CA 55.794 55.794 55.007 0.787 RESID 16 (A): CB 18.282 18.282 18.090 0.192 RESID 16 (A): H 8.196 8.196 8.741 -0.545 RESID 17 (E): N 118.976 118.976 119.280 -0.304 RESID 17 (E): HA 4.065 4.065 4.039 0.026 RESID 17 (E): C 178.541 178.541 178.217 0.324 RESID 17 (E): CA 59.680 59.680 58.837 0.843 RESID 17 (E): CB 29.181 29.181 28.977 0.204 RESID 17 (E): H 8.518 8.518 7.934 0.584 RESID 18 (A): N 122.909 122.909 121.425 1.484 RESID 18 (A): HA 4.089 4.089 4.175 -0.086 RESID 18 (A): C 179.665 179.665 180.276 -0.611 RESID 18 (A): CA 55.084 55.084 54.560 0.524 RESID 18 (A): CB 18.145 18.145 18.248 -0.103 RESID 18 (A): H 7.863 7.863 7.535 0.328 RESID 19 (V): N 118.050 118.050 119.834 -1.784 RESID 19 (V): HA 3.297 3.297 3.627 -0.330 RESID 19 (V): C 176.602 176.602 178.367 -1.765 RESID 19 (V): CA 66.301 66.301 65.976 0.325 RESID 19 (V): CB 31.471 31.471 31.188 0.283 RESID 19 (V): H 7.989 7.989 8.017 -0.028 RESID 20 (S): N 113.425 113.425 115.086 -1.661 RESID 20 (S): HA 4.086 4.086 4.098 -0.012 RESID 20 (S): C 175.600 175.600 176.584 -0.984 RESID 20 (S): CA 62.064 62.064 61.623 0.440 RESID 20 (S): CB 62.443 62.443 62.758 -0.315 RESID 20 (S): H 7.808 7.808 7.774 0.034 RESID 21 (R): N 119.858 119.858 121.051 -1.193 RESID 21 (R): HA 4.004 4.004 3.857 0.147 RESID 21 (R): C 180.231 180.231 178.457 1.774 RESID 21 (R): CA 60.070 60.070 59.118 0.952 RESID 21 (R): CB 30.476 30.476 29.956 0.520 RESID 21 (R): H 8.086 8.086 7.616 0.470 RESID 22 (V): N 112.224 112.224 119.383 -7.159 RESID 22 (V): HA 4.022 4.022 3.660 0.362 RESID 22 (V): C 179.211 179.211 177.107 2.104 RESID 22 (V): CA 64.946 64.946 65.751 -0.806 RESID 22 (V): CB 30.663 30.663 31.281 -0.618 RESID 22 (V): H 7.943 7.943 7.746 0.197 RESID 23 (L): N 122.146 122.146 121.215 0.931 RESID 23 (L): HA 3.986 3.986 3.992 -0.006 RESID 23 (L): C 178.347 178.347 178.082 0.265 RESID 23 (L): CA 57.249 57.249 57.883 -0.634 RESID 23 (L): CB 40.850 40.850 41.720 -0.870 RESID 23 (L): H 7.692 7.692 8.173 -0.481 RESID 24 (N): N 118.578 118.578 116.863 1.715 RESID 24 (N): HA 4.529 4.529 4.324 0.205 RESID 24 (N): C 178.060 178.060 176.589 1.471 RESID 24 (N): CA 55.606 55.606 55.894 -0.288 RESID 24 (N): CB 37.192 37.192 38.380 -1.188 RESID 24 (N): H 8.683 8.683 8.078 0.605 RESID 25 (K): N 118.395 118.395 118.839 -0.444 RESID 25 (K): HA 4.064 4.064 4.041 0.023 RESID 25 (K): C 177.770 177.770 178.304 -0.534 RESID 25 (K): CA 58.245 58.245 58.438 -0.193 RESID 25 (K): CB 32.186 32.186 32.235 -0.049 RESID 25 (K): H 7.469 7.469 7.268 0.201 RESID 26 (L): N 121.105 121.105 118.381 2.724 RESID 26 (L): HA 4.091 4.091 4.245 -0.154 RESID 26 (L): C 178.609 178.609 178.148 0.461 RESID 26 (L): CA 57.742 57.742 56.460 1.282 RESID 26 (L): CB 42.191 42.191 41.898 0.293 RESID 26 (L): H 7.209 7.209 7.779 -0.570 RESID 27 (G): N 104.036 104.036 103.651 0.385 RESID 27 (G): C 173.508 173.508 175.121 -1.613 RESID 27 (G): CA 44.233 44.233 44.992 -0.759 RESID 27 (G): H 7.691 7.691 8.192 -0.501 RESID 28 (G): N 106.538 106.538 109.410 -2.872 RESID 28 (G): C 175.737 175.737 174.342 1.395 RESID 28 (G): CA 47.618 47.618 45.984 1.634 RESID 28 (G): H 8.603 8.603 7.785 0.818 RESID 29 (V): N 112.116 112.116 113.056 -0.940 RESID 29 (V): HA 4.949 4.949 4.779 0.170 RESID 29 (V): C 174.487 174.487 175.429 -0.942 RESID 29 (V): CA 59.738 59.738 59.091 0.647 RESID 29 (V): CB 36.514 36.514 34.201 2.313 RESID 29 (V): H 7.974 7.974 7.303 0.671 RESID 30 (K): N 124.568 124.568 121.007 3.561 RESID 30 (K): HA 4.648 4.648 4.277 0.371 RESID 30 (K): C 174.964 174.964 175.584 -0.620 RESID 30 (K): CA 56.003 56.003 57.781 -1.778 RESID 30 (K): CB 34.639 34.639 32.877 1.762 RESID 30 (K): H 8.370 8.370 8.692 -0.322 RESID 31 (Y): N 121.504 121.504 119.580 1.924 RESID 31 (Y): HA 5.984 5.984 4.847 1.137 RESID 31 (Y): C 172.758 172.758 174.502 -1.744 RESID 31 (Y): CA 55.124 55.124 55.881 -0.757 RESID 31 (Y): CB 42.781 42.781 41.274 1.507 RESID 31 (Y): H 8.531 8.531 7.963 0.568 RESID 32 (D): N 119.262 119.262 122.437 -3.175 RESID 32 (D): HA 4.992 4.992 4.889 0.103 RESID 32 (D): C 174.839 174.839 174.635 0.204 RESID 32 (D): CA 53.283 53.283 53.949 -0.666 RESID 32 (D): CB 44.851 44.851 44.593 0.258 RESID 32 (D): H 8.750 8.750 8.309 0.441 RESID 33 (I): N 124.951 124.951 119.651 5.300 RESID 33 (I): HA 4.359 4.359 4.871 -0.512 RESID 33 (I): C 173.855 173.855 174.812 -0.957 RESID 33 (I): CA 61.932 61.932 58.875 3.057 RESID 33 (I): CB 39.634 39.634 39.463 0.171 RESID 33 (I): H 9.001 9.001 8.471 0.530 RESID 34 (D): N 130.202 130.202 128.026 2.176 RESID 34 (D): HA 4.975 4.975 4.985 -0.010 RESID 34 (D): C 175.761 175.761 176.033 -0.272 RESID 34 (D): CA 51.809 51.809 53.119 -1.310 RESID 34 (D): CB 41.241 41.241 40.555 0.686 RESID 34 (D): H 9.033 9.033 8.919 0.114 RESID 35 (L): N 123.830 123.830 125.939 -2.109 RESID 35 (L): HA 4.310 4.310 4.255 0.055 RESID 35 (L): CA 59.862 59.862 59.470 0.392 RESID 35 (L): CB 39.352 39.352 40.080 -0.728 RESID 35 (L): H 8.888 8.888 8.710 0.178 RESID 36 (P): HA 4.296 4.296 4.257 0.039 RESID 36 (P): C 177.959 177.959 177.556 0.403 RESID 36 (P): CA 66.386 66.386 65.253 1.133 RESID 36 (P): CB 31.493 31.493 30.977 0.516 RESID 37 (N): N 110.308 110.308 115.919 -5.611 RESID 37 (N): HA 4.899 4.899 4.791 0.108 RESID 37 (N): C 172.880 172.880 174.892 -2.012 RESID 37 (N): CA 52.608 52.608 52.694 -0.086 RESID 37 (N): CB 38.545 38.545 39.201 -0.656 RESID 37 (N): H 7.255 7.255 8.119 -0.864 RESID 38 (K): N 119.648 119.648 116.514 3.134 RESID 38 (K): HA 3.832 3.832 3.933 -0.101 RESID 38 (K): C 175.375 175.375 174.582 0.793 RESID 38 (K): CA 58.228 58.228 57.334 0.894 RESID 38 (K): CB 29.452 29.452 29.720 -0.268 RESID 38 (K): H 8.328 8.328 8.031 0.297 RESID 39 (K): N 116.950 116.950 117.030 -0.080 RESID 39 (K): HA 5.654 5.654 4.661 0.993 RESID 39 (K): C 174.797 174.797 174.206 0.591 RESID 39 (K): CA 54.904 54.904 54.805 0.099 RESID 39 (K): CB 37.619 37.619 37.038 0.581 RESID 39 (K): H 8.203 8.203 7.673 0.530 RESID 40 (V): N 121.279 121.279 120.222 1.057 RESID 40 (V): HA 4.974 4.974 4.782 0.193 RESID 40 (V): C 173.992 173.992 174.181 -0.189 RESID 40 (V): CA 60.691 60.691 60.677 0.014 RESID 40 (V): CB 35.817 35.817 34.061 1.756 RESID 40 (V): H 9.115 9.115 8.107 1.008 RESID 41 (C): N 126.779 126.779 127.050 -0.271 RESID 41 (C): HA 5.635 5.635 4.835 0.800 RESID 41 (C): C 174.839 174.839 173.165 1.674 RESID 41 (C): CA 56.971 56.971 57.142 -0.172 RESID 41 (C): CB 29.139 29.139 28.904 0.235 RESID 41 (C): H 8.767 8.767 8.918 -0.151 RESID 42 (I): N 125.941 125.941 125.110 0.831 RESID 42 (I): HA 4.979 4.979 4.906 0.073 RESID 42 (I): C 174.113 174.113 173.388 0.725 RESID 42 (I): CA 61.229 61.229 59.621 1.608 RESID 42 (I): CB 42.439 42.439 42.080 0.359 RESID 42 (I): H 9.697 9.697 8.208 1.489 RESID 43 (E): N 130.488 130.488 126.259 4.229 RESID 43 (E): HA 5.456 5.456 4.725 0.731 RESID 43 (E): C 176.185 176.185 174.863 1.322 RESID 43 (E): CA 54.885 54.885 55.589 -0.704 RESID 43 (E): CB 32.026 32.026 31.745 0.281 RESID 43 (E): H 9.510 9.510 8.196 1.314 RESID 44 (S): N 119.391 119.391 120.753 -1.362 RESID 44 (S): HA 4.868 4.868 4.638 0.230 RESID 44 (S): C 173.026 173.026 174.954 -1.928 RESID 44 (S): CA 59.104 59.104 55.764 3.340 RESID 44 (S): CB 66.159 66.159 65.371 0.788 RESID 44 (S): H 8.681 8.681 8.192 0.489 RESID 45 (E): N 121.420 121.420 122.051 -0.631 RESID 45 (E): HA 4.554 4.554 4.008 0.546 RESID 45 (E): C 177.473 177.473 177.212 0.261 RESID 45 (E): CA 56.207 56.207 58.779 -2.572 RESID 45 (E): CB 29.851 29.851 29.553 0.298 RESID 45 (E): H 9.026 9.026 8.743 0.283 RESID 46 (H): N 119.653 119.653 115.464 4.189 RESID 46 (H): HA 4.643 4.643 4.729 -0.086 RESID 46 (H): C 175.514 175.514 174.982 0.532 RESID 46 (H): CA 56.915 56.915 56.513 0.402 RESID 46 (H): CB 31.725 31.725 31.346 0.379 RESID 46 (H): H 8.423 8.423 7.596 0.827 RESID 47 (S): N 116.562 116.562 114.241 2.321 RESID 47 (S): HA 4.349 4.349 3.983 0.366 RESID 47 (S): C 174.638 174.638 174.170 0.468 RESID 47 (S): CA 57.438 57.438 58.154 -0.716 RESID 47 (S): CB 65.022 65.022 63.179 1.843 RESID 47 (S): H 9.093 9.093 8.248 0.845 RESID 48 (M): N 121.402 121.402 118.936 2.466 RESID 48 (M): HA 3.412 3.412 3.871 -0.459 RESID 48 (M): C 177.797 177.797 173.720 4.077 RESID 48 (M): CA 60.298 60.298 56.814 3.484 RESID 48 (M): CB 30.776 30.776 31.735 -0.959 RESID 48 (M): H 8.920 8.920 8.443 0.477 RESID 49 (D): N 116.251 116.251 115.811 0.440 RESID 49 (D): HA 4.202 4.202 4.700 -0.498 RESID 49 (D): C 179.291 179.291 177.216 2.075 RESID 49 (D): CA 57.555 57.555 55.487 2.068 RESID 49 (D): CB 40.852 40.852 40.559 0.292 RESID 49 (D): H 8.345 8.345 8.061 0.284 RESID 50 (T): N 120.023 120.023 117.283 2.740 RESID 50 (T): HA 4.305 4.305 4.194 0.111 RESID 50 (T): C 177.416 177.416 176.162 1.254 RESID 50 (T): CA 66.392 66.392 65.480 0.912 RESID 50 (T): CB 68.452 68.452 68.637 -0.185 RESID 50 (T): H 8.019 8.019 8.269 -0.250 RESID 51 (L): N 124.562 124.562 120.674 3.888 RESID 51 (L): HA 3.508 3.508 3.936 -0.428 RESID 51 (L): C 177.386 177.386 178.791 -1.405 RESID 51 (L): CA 58.463 58.463 58.606 -0.143 RESID 51 (L): CB 42.368 42.368 39.712 2.655 RESID 51 (L): H 8.043 8.043 7.690 0.353 RESID 52 (L): N 120.718 120.718 116.187 4.531 RESID 52 (L): HA 3.546 3.546 4.136 -0.590 RESID 52 (L): C 178.065 178.065 178.741 -0.676 RESID 52 (L): CA 58.471 58.471 57.919 0.552 RESID 52 (L): CB 42.701 42.701 40.524 2.177 RESID 52 (L): H 8.993 8.993 7.663 1.330 RESID 53 (A): N 118.641 118.641 121.845 -3.204 RESID 53 (A): HA 3.913 3.913 3.965 -0.052 RESID 53 (A): C 180.677 180.677 179.740 0.937 RESID 53 (A): CA 55.035 55.035 55.199 -0.164 RESID 53 (A): CB 18.169 18.169 17.934 0.235 RESID 53 (A): H 7.859 7.859 7.745 0.114 RESID 54 (T): N 114.407 114.407 115.507 -1.100 RESID 54 (T): HA 3.662 3.662 4.078 -0.416 RESID 54 (T): C 175.694 175.694 176.498 -0.804 RESID 54 (T): CA 67.449 67.449 66.607 0.842 RESID 54 (T): CB 68.226 68.226 68.676 -0.450 RESID 54 (T): H 7.688 7.688 7.581 0.107 RESID 55 (L): N 119.491 119.491 120.731 -1.240 RESID 55 (L): HA 3.802 3.802 3.997 -0.195 RESID 55 (L): C 179.660 179.660 178.628 1.032 RESID 55 (L): CA 57.851 57.851 57.743 0.108 RESID 55 (L): CB 43.007 43.007 41.692 1.315 RESID 55 (L): H 8.104 8.104 8.287 -0.183 RESID 56 (K): N 119.317 119.317 119.087 0.230 RESID 56 (K): HA 3.969 3.969 4.136 -0.167 RESID 56 (K): C 179.227 179.227 179.301 -0.074 RESID 56 (K): CA 59.776 59.776 58.212 1.564 RESID 56 (K): CB 32.222 32.222 31.979 0.243 RESID 56 (K): H 8.333 8.333 8.398 -0.065 RESID 57 (K): N 120.188 120.188 119.927 0.261 RESID 57 (K): HA 4.162 4.162 4.067 0.095 RESID 57 (K): C 178.128 178.128 178.039 0.089 RESID 57 (K): CA 59.083 59.083 58.998 0.084 RESID 57 (K): CB 32.452 32.452 31.930 0.522 RESID 57 (K): H 7.646 7.646 7.732 -0.086 RESID 58 (T): N 106.563 106.563 109.808 -3.245 RESID 58 (T): HA 4.277 4.277 4.344 -0.067 RESID 58 (T): C 175.933 175.933 175.339 0.594 RESID 58 (T): CA 63.742 63.742 62.329 1.413 RESID 58 (T): CB 71.108 71.108 69.453 1.655 RESID 58 (T): H 7.483 7.483 7.753 -0.270 RESID 59 (G): N 108.569 108.569 109.566 -0.997 RESID 59 (G): C 173.171 173.171 174.068 -0.897 RESID 59 (G): CA 44.991 44.991 45.004 -0.013 RESID 59 (G): H 7.774 7.774 8.120 -0.346 RESID 60 (A): N 122.420 122.420 123.560 -1.140 RESID 60 (A): HA 4.506 4.506 4.427 0.079 RESID 60 (A): C 177.155 177.155 177.457 -0.302 RESID 60 (A): CA 51.055 51.055 51.717 -0.662 RESID 60 (A): CB 20.308 20.308 19.890 0.418 RESID 60 (A): H 7.524 7.524 7.400 0.124 RESID 61 (T): N 117.690 117.690 116.814 0.876 RESID 61 (T): HA 4.321 4.321 4.126 0.195 RESID 61 (T): C 174.635 174.635 173.543 1.092 RESID 61 (T): CA 63.922 63.922 63.991 -0.069 RESID 61 (T): CB 68.904 68.904 69.217 -0.313 RESID 61 (T): H 8.491 8.491 8.542 -0.051 RESID 62 (V): N 129.030 129.030 124.293 4.737 RESID 62 (V): HA 5.314 5.314 4.388 0.926 RESID 62 (V): C 174.947 174.947 175.572 -0.625 RESID 62 (V): CA 60.315 60.315 61.642 -1.327 RESID 62 (V): CB 35.664 35.664 35.082 0.582 RESID 62 (V): H 8.709 8.709 8.208 0.501 RESID 63 (S): N 119.588 119.588 123.230 -3.642 RESID 63 (S): HA 4.865 4.865 4.670 0.195 RESID 63 (S): C 173.019 173.019 172.445 0.574 RESID 63 (S): CA 57.347 57.347 57.064 0.283 RESID 63 (S): CB 65.605 65.605 64.950 0.655 RESID 63 (S): H 8.988 8.988 8.242 0.746 RESID 64 (Y): N 125.400 125.400 125.538 -0.138 RESID 64 (Y): HA 4.579 4.579 3.297 1.282 RESID 64 (Y): C 175.523 175.523 174.456 1.067 RESID 64 (Y): CA 57.454 57.454 56.810 0.644 RESID 64 (Y): CB 39.022 39.022 38.359 0.663 RESID 64 (Y): H 9.391 9.391 8.579 0.812 RESID 65 (L): N 128.500 128.500 126.574 1.926 RESID 65 (L): HA 4.319 4.319 4.262 0.057 RESID 65 (L): C 176.473 176.473 177.361 -0.888 RESID 65 (L): CA 54.677 54.677 55.749 -1.072 RESID 65 (L): CB 42.058 42.058 42.139 -0.081 RESID 65 (L): H 8.304 8.304 8.534 -0.230 RESID 66 (G): N 105.737 105.737 104.972 0.765 RESID 66 (G): C 171.330 171.330 171.442 -0.112 RESID 66 (G): CA 45.036 45.036 44.709 0.327 RESID 66 (G): H 5.977 5.977 7.715 -1.738 RESID 67 (L): N 120.133 120.133 120.263 -0.130 RESID 67 (L): HA 4.782 4.782 4.676 0.106 RESID 67 (L): C 177.339 177.339 175.750 1.589 RESID 67 (L): CA 54.376 54.376 53.877 0.499 RESID 67 (L): CB 43.881 43.881 44.942 -1.061 RESID 67 (L): H 7.947 7.947 8.338 -0.391 N HA C CA CB H RESID 3 (K): -0.479 0.466 0.218 -0.931 -0.330 -0.177 RESID 4 (H): -1.416 -0.078 1.122 0.525 2.073 0.611 RESID 5 (E): -3.487 0.461 -0.141 0.840 0.306 0.739 RESID 6 (F): -5.529 0.210 0.927 0.373 -0.928 0.390 RESID 7 (S): -0.054 0.507 2.003 -0.342 -0.276 1.054 RESID 8 (V): -1.436 -0.133 0.037 1.395 -0.032 -0.384 RESID 9 (D): -3.931 -0.003 -0.310 -0.070 -0.965 0.140 RESID 10 (M): 1.650 0.265 -0.478 -1.371 1.751 -0.439 RESID 11 (T): -1.817 -0.102 -0.705 1.083 -0.050 0.284 RESID 12 (C): -3.920 0.038 -1.413 -0.413 2.620 -0.224 RESID 13 (G): -0.546 ----- -0.767 -1.256 ----- 0.372 RESID 14 (G): 1.912 ----- -0.120 -0.927 ----- 0.248 RESID 15 (C): 0.854 -0.140 -0.096 1.474 1.405 -0.486 RESID 16 (A): -1.758 -0.097 0.820 0.787 0.192 -0.545 RESID 17 (E): -0.304 0.026 0.324 0.843 0.204 0.584 RESID 18 (A): 1.484 -0.086 -0.611 0.524 -0.103 0.328 RESID 19 (V): -1.784 -0.330 -1.765 0.325 0.283 -0.028 RESID 20 (S): -1.661 -0.012 -0.984 0.440 -0.315 0.034 RESID 21 (R): -1.193 0.147 1.774 0.952 0.520 0.470 RESID 22 (V): -7.159 0.362 2.104 -0.806 -0.618 0.197 RESID 23 (L): 0.931 -0.006 0.265 -0.634 -0.870 -0.481 RESID 24 (N): 1.715 0.205 1.471 -0.288 -1.188 0.605 RESID 25 (K): -0.444 0.023 -0.534 -0.193 -0.049 0.201 RESID 26 (L): 2.724 -0.154 0.461 1.282 0.293 -0.570 RESID 27 (G): 0.385 ----- -1.613 -0.759 ----- -0.501 RESID 28 (G): -2.872 ----- 1.395 1.634 ----- 0.818 RESID 29 (V): -0.940 0.170 -0.942 0.647 2.313 0.671 RESID 30 (K): 3.561 0.371 -0.620 -1.778 1.762 -0.322 RESID 31 (Y): 1.924 1.137 -1.744 -0.757 1.507 0.568 RESID 32 (D): -3.175 0.103 0.204 -0.666 0.258 0.441 RESID 33 (I): 5.300 -0.512 -0.957 3.057 0.171 0.530 RESID 34 (D): 2.176 -0.010 -0.272 -1.310 0.686 0.114 RESID 35 (L): -2.109 0.055 ----- 0.392 -0.728 0.178 RESID 36 (P): ----- 0.039 0.403 1.133 0.516 ----- RESID 37 (N): -5.611 0.108 -2.012 -0.086 -0.656 -0.864 RESID 38 (K): 3.134 -0.101 0.793 0.894 -0.268 0.297 RESID 39 (K): -0.080 0.993 0.591 0.099 0.581 0.530 RESID 40 (V): 1.057 0.193 -0.189 0.014 1.756 1.008 RESID 41 (C): -0.271 0.800 1.674 -0.172 0.235 -0.151 RESID 42 (I): 0.831 0.073 0.725 1.608 0.359 1.489 RESID 43 (E): 4.229 0.731 1.322 -0.704 0.281 1.314 RESID 44 (S): -1.362 0.230 -1.928 3.340 0.788 0.489 RESID 45 (E): -0.631 0.546 0.261 -2.572 0.298 0.283 RESID 46 (H): 4.189 -0.086 0.532 0.402 0.379 0.827 RESID 47 (S): 2.321 0.366 0.468 -0.716 1.843 0.845 RESID 48 (M): 2.466 -0.459 4.077 3.484 -0.959 0.477 RESID 49 (D): 0.440 -0.498 2.075 2.068 0.292 0.284 RESID 50 (T): 2.740 0.111 1.254 0.912 -0.185 -0.250 RESID 51 (L): 3.888 -0.428 -1.405 -0.143 2.655 0.353 RESID 52 (L): 4.531 -0.590 -0.676 0.552 2.177 1.330 RESID 53 (A): -3.204 -0.052 0.937 -0.164 0.235 0.114 RESID 54 (T): -1.100 -0.416 -0.804 0.842 -0.450 0.107 RESID 55 (L): -1.240 -0.195 1.032 0.108 1.315 -0.183 RESID 56 (K): 0.230 -0.167 -0.074 1.564 0.243 -0.065 RESID 57 (K): 0.261 0.095 0.089 0.084 0.522 -0.086 RESID 58 (T): -3.245 -0.067 0.594 1.413 1.655 -0.270 RESID 59 (G): -0.997 ----- -0.897 -0.013 ----- -0.346 RESID 60 (A): -1.140 0.079 -0.302 -0.662 0.418 0.124 RESID 61 (T): 0.876 0.195 1.092 -0.069 -0.313 -0.051 RESID 62 (V): 4.737 0.926 -0.625 -1.327 0.582 0.501 RESID 63 (S): -3.642 0.195 0.574 0.283 0.655 0.746 RESID 64 (Y): -0.138 1.282 1.067 0.644 0.663 0.812 RESID 65 (L): 1.926 0.057 -0.888 -1.072 -0.081 -0.230 RESID 66 (G): 0.765 ----- -0.112 0.327 ----- -1.738 RESID 67 (L): -0.130 0.106 1.589 0.499 -1.061 -0.391 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 64 Average Difference: 0.087 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 70 Average Difference: -0.124 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 65 Average Difference: -0.140 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 66 Average Difference: -0.261 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 60 Average Difference: -0.416 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 64 Average Difference: -0.199 +/- 0.563 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.629 -0.376 RESID 2 (P): C 174.299 174.299 175.351 -1.052 RESID 2 (P): CA 63.335 63.335 62.630 0.705 RESID 2 (P): CB 32.633 32.633 32.619 0.014 RESID 3 (K): N 121.020 121.020 120.413 0.607 RESID 3 (K): HA 4.934 4.934 4.081 0.853 RESID 3 (K): C 175.055 175.055 175.567 -0.512 RESID 3 (K): CA 54.894 54.894 56.024 -1.130 RESID 3 (K): CB 34.382 34.382 33.695 0.687 RESID 3 (K): H 8.038 8.038 8.298 -0.260 RESID 4 (H): N 122.815 122.815 122.170 0.645 RESID 4 (H): HA 4.959 4.959 5.211 -0.252 RESID 4 (H): C 174.771 174.771 174.681 0.090 RESID 4 (H): CA 56.042 56.042 54.175 1.867 RESID 4 (H): CB 35.244 35.244 31.982 3.263 RESID 4 (H): H 8.908 8.908 8.461 0.447 RESID 5 (E): N 122.404 122.404 122.390 0.014 RESID 5 (E): HA 5.293 5.293 4.778 0.515 RESID 5 (E): C 174.389 174.389 174.856 -0.467 RESID 5 (E): CA 55.848 55.848 55.699 0.149 RESID 5 (E): CB 32.742 32.742 32.257 0.485 RESID 5 (E): H 8.951 8.951 8.458 0.493 RESID 6 (F): N 119.234 119.234 124.515 -5.281 RESID 6 (F): HA 5.185 5.185 5.202 -0.017 RESID 6 (F): C 175.130 175.130 174.105 1.025 RESID 6 (F): CA 56.746 56.746 56.970 -0.224 RESID 6 (F): CB 42.682 42.682 44.066 -1.384 RESID 6 (F): H 9.075 9.075 8.276 0.799 RESID 7 (S): N 118.028 118.028 119.625 -1.597 RESID 7 (S): HA 5.322 5.322 4.800 0.522 RESID 7 (S): C 174.651 174.651 172.876 1.775 RESID 7 (S): CA 56.636 56.636 57.837 -1.201 RESID 7 (S): CB 63.983 63.983 63.954 0.029 RESID 7 (S): H 9.346 9.346 9.174 0.172 RESID 8 (V): N 125.476 125.476 125.439 0.037 RESID 8 (V): HA 4.683 4.683 4.683 -0.000 RESID 8 (V): C 174.360 174.360 174.390 -0.030 RESID 8 (V): CA 61.020 61.020 59.981 1.039 RESID 8 (V): CB 35.221 35.221 34.696 0.525 RESID 8 (V): H 8.129 8.129 8.568 -0.439 RESID 9 (D): N 124.989 124.989 129.854 -4.865 RESID 9 (D): HA 4.696 4.696 4.692 0.004 RESID 9 (D): C 175.278 175.278 175.621 -0.343 RESID 9 (D): CA 54.011 54.011 54.217 -0.206 RESID 9 (D): CB 40.521 40.521 41.676 -1.155 RESID 9 (D): H 8.285 8.285 8.264 0.021 RESID 10 (M): N 125.927 125.927 124.744 1.183 RESID 10 (M): HA 4.712 4.712 4.449 0.263 RESID 10 (M): C 175.748 175.748 176.047 -0.299 RESID 10 (M): CA 54.825 54.825 56.035 -1.210 RESID 10 (M): CB 34.030 34.030 31.787 2.243 RESID 10 (M): H 8.096 8.096 8.465 -0.369 RESID 11 (T): N 116.339 116.339 116.830 -0.491 RESID 11 (T): HA 4.326 4.326 4.506 -0.180 RESID 11 (T): C 174.832 174.832 175.390 -0.558 RESID 11 (T): CA 63.908 63.908 62.635 1.273 RESID 11 (T): CB 69.529 69.529 69.544 -0.016 RESID 11 (T): H 8.886 8.886 8.583 0.303 RESID 12 (C): N 117.534 117.534 121.502 -3.968 RESID 12 (C): HA 4.795 4.795 4.747 0.048 RESID 12 (C): C 174.892 174.892 176.845 -1.953 RESID 12 (C): CA 57.615 57.615 58.627 -1.012 RESID 12 (C): CB 29.481 29.481 28.137 1.344 RESID 12 (C): H 8.183 8.183 8.126 0.057 RESID 13 (G): N 110.516 110.516 111.190 -0.674 RESID 13 (G): C 175.328 175.328 176.334 -1.006 RESID 13 (G): CA 46.581 46.581 47.739 -1.158 RESID 13 (G): H 8.737 8.737 8.360 0.377 RESID 14 (G): N 110.521 110.521 108.340 2.181 RESID 14 (G): C 175.741 175.741 175.803 -0.062 RESID 14 (G): CA 46.006 46.006 46.907 -0.901 RESID 14 (G): H 8.677 8.677 8.316 0.361 RESID 15 (C): N 121.304 121.304 120.525 0.779 RESID 15 (C): HA 4.363 4.363 4.495 -0.132 RESID 15 (C): C 176.557 176.557 176.607 -0.050 RESID 15 (C): CA 61.356 61.356 60.297 1.059 RESID 15 (C): CB 28.522 28.522 26.856 1.666 RESID 15 (C): H 7.853 7.853 8.391 -0.538 RESID 16 (A): N 121.907 121.907 122.584 -0.677 RESID 16 (A): HA 4.022 4.022 4.126 -0.104 RESID 16 (A): C 180.089 180.089 179.285 0.804 RESID 16 (A): CA 55.794 55.794 55.138 0.656 RESID 16 (A): CB 18.282 18.282 18.139 0.143 RESID 16 (A): H 8.196 8.196 8.660 -0.464 RESID 17 (E): N 118.976 118.976 119.076 -0.100 RESID 17 (E): HA 4.065 4.065 3.979 0.086 RESID 17 (E): C 178.541 178.541 178.258 0.283 RESID 17 (E): CA 59.680 59.680 59.284 0.396 RESID 17 (E): CB 29.181 29.181 29.480 -0.299 RESID 17 (E): H 8.518 8.518 7.814 0.704 RESID 18 (A): N 122.909 122.909 122.103 0.806 RESID 18 (A): HA 4.089 4.089 4.148 -0.059 RESID 18 (A): C 179.665 179.665 179.947 -0.282 RESID 18 (A): CA 55.084 55.084 54.786 0.298 RESID 18 (A): CB 18.145 18.145 18.403 -0.258 RESID 18 (A): H 7.863 7.863 7.344 0.519 RESID 19 (V): N 118.050 118.050 118.762 -0.712 RESID 19 (V): HA 3.297 3.297 3.685 -0.388 RESID 19 (V): C 176.602 176.602 178.497 -1.895 RESID 19 (V): CA 66.301 66.301 66.018 0.283 RESID 19 (V): CB 31.471 31.471 30.919 0.552 RESID 19 (V): H 7.989 7.989 8.418 -0.429 RESID 20 (S): N 113.425 113.425 114.573 -1.148 RESID 20 (S): HA 4.086 4.086 4.056 0.030 RESID 20 (S): C 175.600 175.600 176.676 -1.076 RESID 20 (S): CA 62.064 62.064 61.684 0.380 RESID 20 (S): CB 62.443 62.443 62.750 -0.307 RESID 20 (S): H 7.808 7.808 7.880 -0.072 RESID 21 (R): N 119.858 119.858 121.106 -1.248 RESID 21 (R): HA 4.004 4.004 3.918 0.086 RESID 21 (R): C 180.231 180.231 178.423 1.808 RESID 21 (R): CA 60.070 60.070 59.018 1.052 RESID 21 (R): CB 30.476 30.476 29.850 0.626 RESID 21 (R): H 8.086 8.086 7.476 0.610 RESID 22 (V): N 112.224 112.224 119.372 -7.148 RESID 22 (V): HA 4.022 4.022 3.788 0.234 RESID 22 (V): C 179.211 179.211 177.361 1.850 RESID 22 (V): CA 64.946 64.946 65.192 -0.246 RESID 22 (V): CB 30.663 30.663 31.645 -0.982 RESID 22 (V): H 7.943 7.943 7.657 0.286 RESID 23 (L): N 122.146 122.146 121.612 0.534 RESID 23 (L): HA 3.986 3.986 3.987 -0.001 RESID 23 (L): C 178.347 178.347 177.475 0.872 RESID 23 (L): CA 57.249 57.249 57.597 -0.348 RESID 23 (L): CB 40.850 40.850 41.583 -0.733 RESID 23 (L): H 7.692 7.692 7.985 -0.293 RESID 24 (N): N 118.578 118.578 116.849 1.729 RESID 24 (N): HA 4.529 4.529 4.284 0.245 RESID 24 (N): C 178.060 178.060 176.947 1.113 RESID 24 (N): CA 55.606 55.606 55.828 -0.222 RESID 24 (N): CB 37.192 37.192 38.244 -1.052 RESID 24 (N): H 8.683 8.683 8.011 0.672 RESID 25 (K): N 118.395 118.395 119.199 -0.804 RESID 25 (K): HA 4.064 4.064 4.055 0.009 RESID 25 (K): C 177.770 177.770 178.062 -0.292 RESID 25 (K): CA 58.245 58.245 58.374 -0.129 RESID 25 (K): CB 32.186 32.186 31.998 0.188 RESID 25 (K): H 7.469 7.469 7.630 -0.161 RESID 26 (L): N 121.105 121.105 118.248 2.857 RESID 26 (L): HA 4.091 4.091 4.313 -0.222 RESID 26 (L): C 178.609 178.609 178.016 0.593 RESID 26 (L): CA 57.742 57.742 56.309 1.433 RESID 26 (L): CB 42.191 42.191 42.013 0.178 RESID 26 (L): H 7.209 7.209 7.807 -0.598 RESID 27 (G): N 104.036 104.036 102.999 1.037 RESID 27 (G): C 173.508 173.508 174.993 -1.485 RESID 27 (G): CA 44.233 44.233 45.232 -0.999 RESID 27 (G): H 7.691 7.691 8.414 -0.723 RESID 28 (G): N 106.538 106.538 108.590 -2.052 RESID 28 (G): C 175.737 175.737 174.201 1.536 RESID 28 (G): CA 47.618 47.618 46.189 1.429 RESID 28 (G): H 8.603 8.603 7.857 0.746 RESID 29 (V): N 112.116 112.116 116.464 -4.348 RESID 29 (V): HA 4.949 4.949 4.466 0.483 RESID 29 (V): C 174.487 174.487 175.746 -1.259 RESID 29 (V): CA 59.738 59.738 59.139 0.599 RESID 29 (V): CB 36.514 36.514 33.951 2.563 RESID 29 (V): H 7.974 7.974 7.429 0.545 RESID 30 (K): N 124.568 124.568 121.357 3.211 RESID 30 (K): HA 4.648 4.648 4.153 0.495 RESID 30 (K): C 174.964 174.964 175.359 -0.395 RESID 30 (K): CA 56.003 56.003 57.614 -1.611 RESID 30 (K): CB 34.639 34.639 33.071 1.568 RESID 30 (K): H 8.370 8.370 8.604 -0.234 RESID 31 (Y): N 121.504 121.504 118.760 2.744 RESID 31 (Y): HA 5.984 5.984 5.161 0.823 RESID 31 (Y): C 172.758 172.758 173.816 -1.058 RESID 31 (Y): CA 55.124 55.124 55.727 -0.603 RESID 31 (Y): CB 42.781 42.781 41.711 1.071 RESID 31 (Y): H 8.531 8.531 7.954 0.577 RESID 32 (D): N 119.262 119.262 122.589 -3.327 RESID 32 (D): HA 4.992 4.992 4.876 0.116 RESID 32 (D): C 174.839 174.839 173.823 1.016 RESID 32 (D): CA 53.283 53.283 54.313 -1.030 RESID 32 (D): CB 44.851 44.851 43.724 1.127 RESID 32 (D): H 8.750 8.750 8.738 0.012 RESID 33 (I): N 124.951 124.951 120.159 4.792 RESID 33 (I): HA 4.359 4.359 4.729 -0.370 RESID 33 (I): C 173.855 173.855 174.202 -0.347 RESID 33 (I): CA 61.932 61.932 59.557 2.375 RESID 33 (I): CB 39.634 39.634 40.213 -0.579 RESID 33 (I): H 9.001 9.001 8.425 0.576 RESID 34 (D): N 130.202 130.202 128.098 2.104 RESID 34 (D): HA 4.975 4.975 5.078 -0.103 RESID 34 (D): C 175.761 175.761 175.884 -0.123 RESID 34 (D): CA 51.809 51.809 53.270 -1.462 RESID 34 (D): CB 41.241 41.241 41.508 -0.267 RESID 34 (D): H 9.033 9.033 8.857 0.176 RESID 35 (L): N 123.830 123.830 126.202 -2.372 RESID 35 (L): HA 4.310 4.310 4.335 -0.025 RESID 35 (L): CA 59.862 59.862 59.456 0.406 RESID 35 (L): CB 39.352 39.352 40.748 -1.396 RESID 35 (L): H 8.888 8.888 8.726 0.162 RESID 36 (P): HA 4.296 4.296 4.280 0.016 RESID 36 (P): C 177.959 177.959 177.199 0.760 RESID 36 (P): CA 66.386 66.386 65.335 1.051 RESID 36 (P): CB 31.493 31.493 31.269 0.224 RESID 37 (N): N 110.308 110.308 112.633 -2.325 RESID 37 (N): HA 4.899 4.899 4.764 0.135 RESID 37 (N): C 172.880 172.880 174.214 -1.334 RESID 37 (N): CA 52.608 52.608 52.487 0.121 RESID 37 (N): CB 38.545 38.545 39.520 -0.975 RESID 37 (N): H 7.255 7.255 7.525 -0.270 RESID 38 (K): N 119.648 119.648 118.171 1.477 RESID 38 (K): HA 3.832 3.832 3.964 -0.132 RESID 38 (K): C 175.375 175.375 175.372 0.003 RESID 38 (K): CA 58.228 58.228 57.442 0.786 RESID 38 (K): CB 29.452 29.452 29.672 -0.220 RESID 38 (K): H 8.328 8.328 7.801 0.527 RESID 39 (K): N 116.950 116.950 116.315 0.635 RESID 39 (K): HA 5.654 5.654 4.669 0.985 RESID 39 (K): C 174.797 174.797 174.211 0.586 RESID 39 (K): CA 54.904 54.904 54.802 0.102 RESID 39 (K): CB 37.619 37.619 37.218 0.401 RESID 39 (K): H 8.203 8.203 7.655 0.548 RESID 40 (V): N 121.279 121.279 120.433 0.846 RESID 40 (V): HA 4.974 4.974 4.722 0.252 RESID 40 (V): C 173.992 173.992 174.189 -0.197 RESID 40 (V): CA 60.691 60.691 61.283 -0.592 RESID 40 (V): CB 35.817 35.817 34.955 0.862 RESID 40 (V): H 9.115 9.115 8.145 0.970 RESID 41 (C): N 126.779 126.779 127.681 -0.902 RESID 41 (C): HA 5.635 5.635 4.959 0.676 RESID 41 (C): C 174.839 174.839 173.091 1.748 RESID 41 (C): CA 56.971 56.971 57.190 -0.219 RESID 41 (C): CB 29.139 29.139 28.314 0.825 RESID 41 (C): H 8.767 8.767 8.581 0.186 RESID 42 (I): N 125.941 125.941 129.121 -3.180 RESID 42 (I): HA 4.979 4.979 4.756 0.223 RESID 42 (I): C 174.113 174.113 173.239 0.874 RESID 42 (I): CA 61.229 61.229 59.574 1.655 RESID 42 (I): CB 42.439 42.439 41.872 0.567 RESID 42 (I): H 9.697 9.697 8.387 1.310 RESID 43 (E): N 130.488 130.488 130.090 0.398 RESID 43 (E): HA 5.456 5.456 4.539 0.917 RESID 43 (E): C 176.185 176.185 174.492 1.693 RESID 43 (E): CA 54.885 54.885 55.250 -0.365 RESID 43 (E): CB 32.026 32.026 31.722 0.304 RESID 43 (E): H 9.510 9.510 8.619 0.891 RESID 44 (S): N 119.391 119.391 121.028 -1.637 RESID 44 (S): HA 4.868 4.868 4.818 0.050 RESID 44 (S): C 173.026 173.026 174.308 -1.282 RESID 44 (S): CA 59.104 59.104 57.099 2.005 RESID 44 (S): CB 66.159 66.159 66.729 -0.570 RESID 44 (S): H 8.681 8.681 8.029 0.652 RESID 45 (E): N 121.420 121.420 121.148 0.272 RESID 45 (E): HA 4.554 4.554 4.197 0.357 RESID 45 (E): C 177.473 177.473 176.764 0.709 RESID 45 (E): CA 56.207 56.207 58.488 -2.281 RESID 45 (E): CB 29.851 29.851 29.685 0.166 RESID 45 (E): H 9.026 9.026 8.830 0.196 RESID 46 (H): N 119.653 119.653 118.526 1.127 RESID 46 (H): HA 4.643 4.643 4.545 0.098 RESID 46 (H): C 175.514 175.514 175.157 0.357 RESID 46 (H): CA 56.915 56.915 57.470 -0.555 RESID 46 (H): CB 31.725 31.725 30.331 1.394 RESID 46 (H): H 8.423 8.423 7.884 0.539 RESID 47 (S): N 116.562 116.562 113.592 2.970 RESID 47 (S): HA 4.349 4.349 3.577 0.772 RESID 47 (S): C 174.638 174.638 173.572 1.066 RESID 47 (S): CA 57.438 57.438 57.780 -0.342 RESID 47 (S): CB 65.022 65.022 62.085 2.937 RESID 47 (S): H 9.093 9.093 8.527 0.566 RESID 48 (M): N 121.402 121.402 121.390 0.012 RESID 48 (M): HA 3.412 3.412 3.975 -0.563 RESID 48 (M): C 177.797 177.797 174.313 3.484 RESID 48 (M): CA 60.298 60.298 57.353 2.945 RESID 48 (M): CB 30.776 30.776 31.377 -0.601 RESID 48 (M): H 8.920 8.920 8.466 0.454 RESID 49 (D): N 116.251 116.251 117.685 -1.434 RESID 49 (D): HA 4.202 4.202 4.512 -0.310 RESID 49 (D): C 179.291 179.291 177.076 2.215 RESID 49 (D): CA 57.555 57.555 55.227 2.328 RESID 49 (D): CB 40.852 40.852 40.870 -0.018 RESID 49 (D): H 8.345 8.345 8.158 0.187 RESID 50 (T): N 120.023 120.023 116.483 3.540 RESID 50 (T): HA 4.305 4.305 4.135 0.170 RESID 50 (T): C 177.416 177.416 176.022 1.394 RESID 50 (T): CA 66.392 66.392 65.655 0.737 RESID 50 (T): CB 68.452 68.452 68.518 -0.066 RESID 50 (T): H 8.019 8.019 8.204 -0.185 RESID 51 (L): N 124.562 124.562 119.867 4.695 RESID 51 (L): HA 3.508 3.508 4.064 -0.556 RESID 51 (L): C 177.386 177.386 178.438 -1.052 RESID 51 (L): CA 58.463 58.463 58.155 0.308 RESID 51 (L): CB 42.368 42.368 39.615 2.753 RESID 51 (L): H 8.043 8.043 7.736 0.307 RESID 52 (L): N 120.718 120.718 117.166 3.552 RESID 52 (L): HA 3.546 3.546 3.898 -0.352 RESID 52 (L): C 178.065 178.065 178.785 -0.720 RESID 52 (L): CA 58.471 58.471 57.503 0.968 RESID 52 (L): CB 42.701 42.701 40.324 2.377 RESID 52 (L): H 8.993 8.993 7.694 1.299 RESID 53 (A): N 118.641 118.641 121.739 -3.098 RESID 53 (A): HA 3.913 3.913 3.906 0.007 RESID 53 (A): C 180.677 180.677 179.713 0.964 RESID 53 (A): CA 55.035 55.035 55.037 -0.002 RESID 53 (A): CB 18.169 18.169 17.907 0.262 RESID 53 (A): H 7.859 7.859 7.756 0.103 RESID 54 (T): N 114.407 114.407 115.586 -1.179 RESID 54 (T): HA 3.662 3.662 4.051 -0.389 RESID 54 (T): C 175.694 175.694 176.579 -0.885 RESID 54 (T): CA 67.449 67.449 66.322 1.127 RESID 54 (T): CB 68.226 68.226 68.586 -0.360 RESID 54 (T): H 7.688 7.688 7.400 0.288 RESID 55 (L): N 119.491 119.491 121.563 -2.072 RESID 55 (L): HA 3.802 3.802 3.897 -0.095 RESID 55 (L): C 179.660 179.660 179.079 0.581 RESID 55 (L): CA 57.851 57.851 57.895 -0.043 RESID 55 (L): CB 43.007 43.007 41.665 1.342 RESID 55 (L): H 8.104 8.104 8.701 -0.597 RESID 56 (K): N 119.317 119.317 118.904 0.413 RESID 56 (K): HA 3.969 3.969 4.044 -0.075 RESID 56 (K): C 179.227 179.227 179.528 -0.301 RESID 56 (K): CA 59.776 59.776 58.380 1.396 RESID 56 (K): CB 32.222 32.222 31.976 0.246 RESID 56 (K): H 8.333 8.333 8.534 -0.201 RESID 57 (K): N 120.188 120.188 119.591 0.597 RESID 57 (K): HA 4.162 4.162 4.039 0.123 RESID 57 (K): C 178.128 178.128 178.138 -0.010 RESID 57 (K): CA 59.083 59.083 58.961 0.122 RESID 57 (K): CB 32.452 32.452 32.034 0.418 RESID 57 (K): H 7.646 7.646 7.597 0.049 RESID 58 (T): N 106.563 106.563 108.490 -1.927 RESID 58 (T): HA 4.277 4.277 4.364 -0.087 RESID 58 (T): C 175.933 175.933 174.787 1.146 RESID 58 (T): CA 63.742 63.742 62.639 1.103 RESID 58 (T): CB 71.108 71.108 69.742 1.366 RESID 58 (T): H 7.483 7.483 7.732 -0.249 RESID 59 (G): N 108.569 108.569 109.460 -0.891 RESID 59 (G): C 173.171 173.171 174.047 -0.876 RESID 59 (G): CA 44.991 44.991 44.924 0.067 RESID 59 (G): H 7.774 7.774 7.950 -0.176 RESID 60 (A): N 122.420 122.420 123.172 -0.752 RESID 60 (A): HA 4.506 4.506 4.456 0.050 RESID 60 (A): C 177.155 177.155 177.176 -0.021 RESID 60 (A): CA 51.055 51.055 51.674 -0.619 RESID 60 (A): CB 20.308 20.308 19.965 0.343 RESID 60 (A): H 7.524 7.524 7.309 0.215 RESID 61 (T): N 117.690 117.690 115.817 1.873 RESID 61 (T): HA 4.321 4.321 4.235 0.086 RESID 61 (T): C 174.635 174.635 173.667 0.968 RESID 61 (T): CA 63.922 63.922 62.243 1.679 RESID 61 (T): CB 68.904 68.904 69.556 -0.652 RESID 61 (T): H 8.491 8.491 8.302 0.189 RESID 62 (V): N 129.030 129.030 126.755 2.275 RESID 62 (V): HA 5.314 5.314 4.618 0.696 RESID 62 (V): C 174.947 174.947 175.453 -0.506 RESID 62 (V): CA 60.315 60.315 61.384 -1.069 RESID 62 (V): CB 35.664 35.664 35.019 0.645 RESID 62 (V): H 8.709 8.709 8.377 0.332 RESID 63 (S): N 119.588 119.588 122.440 -2.852 RESID 63 (S): HA 4.865 4.865 4.987 -0.122 RESID 63 (S): C 173.019 173.019 172.513 0.506 RESID 63 (S): CA 57.347 57.347 57.162 0.185 RESID 63 (S): CB 65.605 65.605 65.953 -0.347 RESID 63 (S): H 8.988 8.988 8.501 0.487 RESID 64 (Y): N 125.400 125.400 124.800 0.600 RESID 64 (Y): HA 4.579 4.579 2.688 1.891 RESID 64 (Y): C 175.523 175.523 174.134 1.389 RESID 64 (Y): CA 57.454 57.454 56.186 1.268 RESID 64 (Y): CB 39.022 39.022 38.123 0.899 RESID 64 (Y): H 9.391 9.391 8.819 0.572 RESID 65 (L): N 128.500 128.500 125.109 3.391 RESID 65 (L): HA 4.319 4.319 4.317 0.002 RESID 65 (L): C 176.473 176.473 177.235 -0.762 RESID 65 (L): CA 54.677 54.677 55.200 -0.523 RESID 65 (L): CB 42.058 42.058 42.713 -0.655 RESID 65 (L): H 8.304 8.304 8.259 0.045 RESID 66 (G): N 105.737 105.737 105.204 0.533 RESID 66 (G): C 171.330 171.330 171.677 -0.347 RESID 66 (G): CA 45.036 45.036 44.984 0.052 RESID 66 (G): H 5.977 5.977 7.354 -1.377 RESID 67 (L): N 120.133 120.133 119.646 0.487 RESID 67 (L): HA 4.782 4.782 5.151 -0.369 RESID 67 (L): C 177.339 177.339 177.269 0.070 RESID 67 (L): CA 54.376 54.376 53.462 0.914 RESID 67 (L): CB 43.881 43.881 44.311 -0.430 RESID 67 (L): H 7.947 7.947 8.463 -0.516 N HA C CA CB H RESID 3 (K): 0.607 0.853 -0.512 -1.130 0.687 -0.260 RESID 4 (H): 0.645 -0.252 0.090 1.867 3.263 0.447 RESID 5 (E): 0.014 0.515 -0.467 0.149 0.485 0.493 RESID 6 (F): -5.281 -0.017 1.025 -0.224 -1.384 0.799 RESID 7 (S): -1.597 0.522 1.775 -1.201 0.029 0.172 RESID 8 (V): 0.037 -0.000 -0.030 1.039 0.525 -0.439 RESID 9 (D): -4.865 0.004 -0.343 -0.206 -1.155 0.021 RESID 10 (M): 1.183 0.263 -0.299 -1.210 2.243 -0.369 RESID 11 (T): -0.491 -0.180 -0.558 1.273 -0.016 0.303 RESID 12 (C): -3.968 0.048 -1.953 -1.012 1.344 0.057 RESID 13 (G): -0.674 ----- -1.006 -1.158 ----- 0.377 RESID 14 (G): 2.181 ----- -0.062 -0.901 ----- 0.361 RESID 15 (C): 0.779 -0.132 -0.050 1.059 1.666 -0.538 RESID 16 (A): -0.677 -0.104 0.804 0.656 0.143 -0.464 RESID 17 (E): -0.100 0.086 0.283 0.396 -0.299 0.704 RESID 18 (A): 0.806 -0.059 -0.282 0.298 -0.258 0.519 RESID 19 (V): -0.712 -0.388 -1.895 0.283 0.552 -0.429 RESID 20 (S): -1.148 0.030 -1.076 0.380 -0.307 -0.072 RESID 21 (R): -1.248 0.086 1.808 1.052 0.626 0.610 RESID 22 (V): -7.148 0.234 1.850 -0.246 -0.982 0.286 RESID 23 (L): 0.534 -0.001 0.872 -0.348 -0.733 -0.293 RESID 24 (N): 1.729 0.245 1.113 -0.222 -1.052 0.672 RESID 25 (K): -0.804 0.009 -0.292 -0.129 0.188 -0.161 RESID 26 (L): 2.857 -0.222 0.593 1.433 0.178 -0.598 RESID 27 (G): 1.037 ----- -1.485 -0.999 ----- -0.723 RESID 28 (G): -2.052 ----- 1.536 1.429 ----- 0.746 RESID 29 (V): -4.348 0.483 -1.259 0.599 2.563 0.545 RESID 30 (K): 3.211 0.495 -0.395 -1.611 1.568 -0.234 RESID 31 (Y): 2.744 0.823 -1.058 -0.603 1.071 0.577 RESID 32 (D): -3.327 0.116 1.016 -1.030 1.127 0.012 RESID 33 (I): 4.792 -0.370 -0.347 2.375 -0.579 0.576 RESID 34 (D): 2.104 -0.103 -0.123 -1.462 -0.267 0.176 RESID 35 (L): -2.372 -0.025 ----- 0.406 -1.396 0.162 RESID 36 (P): ----- 0.016 0.760 1.051 0.224 ----- RESID 37 (N): -2.325 0.135 -1.334 0.121 -0.975 -0.270 RESID 38 (K): 1.477 -0.132 0.003 0.786 -0.220 0.527 RESID 39 (K): 0.635 0.985 0.586 0.102 0.401 0.548 RESID 40 (V): 0.846 0.252 -0.197 -0.592 0.862 0.970 RESID 41 (C): -0.902 0.676 1.748 -0.219 0.825 0.186 RESID 42 (I): -3.180 0.223 0.874 1.655 0.567 1.310 RESID 43 (E): 0.398 0.917 1.693 -0.365 0.304 0.891 RESID 44 (S): -1.637 0.050 -1.282 2.005 -0.570 0.652 RESID 45 (E): 0.272 0.357 0.709 -2.281 0.166 0.196 RESID 46 (H): 1.127 0.098 0.357 -0.555 1.394 0.539 RESID 47 (S): 2.970 0.772 1.066 -0.342 2.937 0.566 RESID 48 (M): 0.012 -0.563 3.484 2.945 -0.601 0.454 RESID 49 (D): -1.434 -0.310 2.215 2.328 -0.018 0.187 RESID 50 (T): 3.540 0.170 1.394 0.737 -0.066 -0.185 RESID 51 (L): 4.695 -0.556 -1.052 0.308 2.753 0.307 RESID 52 (L): 3.552 -0.352 -0.720 0.968 2.377 1.299 RESID 53 (A): -3.098 0.007 0.964 -0.002 0.262 0.103 RESID 54 (T): -1.179 -0.389 -0.885 1.127 -0.360 0.288 RESID 55 (L): -2.072 -0.095 0.581 -0.043 1.342 -0.597 RESID 56 (K): 0.413 -0.075 -0.301 1.396 0.246 -0.201 RESID 57 (K): 0.597 0.123 -0.010 0.122 0.418 0.049 RESID 58 (T): -1.927 -0.087 1.146 1.103 1.366 -0.249 RESID 59 (G): -0.891 ----- -0.876 0.067 ----- -0.176 RESID 60 (A): -0.752 0.050 -0.021 -0.619 0.343 0.215 RESID 61 (T): 1.873 0.086 0.968 1.679 -0.652 0.189 RESID 62 (V): 2.275 0.696 -0.506 -1.069 0.645 0.332 RESID 63 (S): -2.852 -0.122 0.506 0.185 -0.347 0.487 RESID 64 (Y): 0.600 1.891 1.389 1.268 0.899 0.572 RESID 65 (L): 3.391 0.002 -0.762 -0.523 -0.655 0.045 RESID 66 (G): 0.533 ----- -0.347 0.052 ----- -1.377 RESID 67 (L): 0.487 -0.369 0.070 0.914 -0.430 -0.516 DATA CS_STAT_INFO N RMS: 2.384 ppm Count: 64 Average Difference: 0.127 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 70 Average Difference: -0.129 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 65 Average Difference: -0.161 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 66 Average Difference: -0.243 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 60 Average Difference: -0.388 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 64 Average Difference: -0.178 +/- 0.498 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.601 -0.348 RESID 2 (P): C 174.299 174.299 176.012 -1.713 RESID 2 (P): CA 63.335 63.335 62.533 0.802 RESID 2 (P): CB 32.633 32.633 32.359 0.274 RESID 3 (K): N 121.020 121.020 120.644 0.376 RESID 3 (K): HA 4.934 4.934 4.594 0.340 RESID 3 (K): C 175.055 175.055 175.399 -0.344 RESID 3 (K): CA 54.894 54.894 55.422 -0.528 RESID 3 (K): CB 34.382 34.382 34.223 0.159 RESID 3 (K): H 8.038 8.038 8.601 -0.563 RESID 4 (H): N 122.815 122.815 122.110 0.705 RESID 4 (H): HA 4.959 4.959 4.953 0.006 RESID 4 (H): C 174.771 174.771 173.916 0.855 RESID 4 (H): CA 56.042 56.042 55.124 0.918 RESID 4 (H): CB 35.244 35.244 32.913 2.332 RESID 4 (H): H 8.908 8.908 8.437 0.471 RESID 5 (E): N 122.404 122.404 126.671 -4.267 RESID 5 (E): HA 5.293 5.293 4.531 0.762 RESID 5 (E): C 174.389 174.389 174.653 -0.264 RESID 5 (E): CA 55.848 55.848 55.743 0.105 RESID 5 (E): CB 32.742 32.742 31.451 1.291 RESID 5 (E): H 8.951 8.951 7.968 0.983 RESID 6 (F): N 119.234 119.234 125.293 -6.059 RESID 6 (F): HA 5.185 5.185 5.228 -0.043 RESID 6 (F): C 175.130 175.130 173.838 1.292 RESID 6 (F): CA 56.746 56.746 56.891 -0.145 RESID 6 (F): CB 42.682 42.682 44.169 -1.487 RESID 6 (F): H 9.075 9.075 8.293 0.782 RESID 7 (S): N 118.028 118.028 119.894 -1.866 RESID 7 (S): HA 5.322 5.322 4.919 0.403 RESID 7 (S): C 174.651 174.651 172.431 2.220 RESID 7 (S): CA 56.636 56.636 57.656 -1.020 RESID 7 (S): CB 63.983 63.983 64.806 -0.823 RESID 7 (S): H 9.346 9.346 9.214 0.132 RESID 8 (V): N 125.476 125.476 125.217 0.259 RESID 8 (V): HA 4.683 4.683 5.007 -0.324 RESID 8 (V): C 174.360 174.360 174.006 0.354 RESID 8 (V): CA 61.020 61.020 60.060 0.960 RESID 8 (V): CB 35.221 35.221 34.508 0.713 RESID 8 (V): H 8.129 8.129 8.612 -0.483 RESID 9 (D): N 124.989 124.989 130.120 -5.131 RESID 9 (D): HA 4.696 4.696 4.686 0.010 RESID 9 (D): C 175.278 175.278 175.830 -0.552 RESID 9 (D): CA 54.011 54.011 54.522 -0.511 RESID 9 (D): CB 40.521 40.521 41.908 -1.387 RESID 9 (D): H 8.285 8.285 8.113 0.172 RESID 10 (M): N 125.927 125.927 123.930 1.997 RESID 10 (M): HA 4.712 4.712 4.383 0.329 RESID 10 (M): C 175.748 175.748 176.220 -0.472 RESID 10 (M): CA 54.825 54.825 56.691 -1.867 RESID 10 (M): CB 34.030 34.030 32.930 1.100 RESID 10 (M): H 8.096 8.096 8.660 -0.564 RESID 11 (T): N 116.339 116.339 120.091 -3.752 RESID 11 (T): HA 4.326 4.326 4.474 -0.148 RESID 11 (T): C 174.832 174.832 175.206 -0.374 RESID 11 (T): CA 63.908 63.908 63.994 -0.086 RESID 11 (T): CB 69.529 69.529 69.458 0.071 RESID 11 (T): H 8.886 8.886 8.777 0.109 RESID 12 (C): N 117.534 117.534 121.168 -3.634 RESID 12 (C): HA 4.795 4.795 4.758 0.037 RESID 12 (C): C 174.892 174.892 176.339 -1.447 RESID 12 (C): CA 57.615 57.615 57.409 0.206 RESID 12 (C): CB 29.481 29.481 26.798 2.683 RESID 12 (C): H 8.183 8.183 8.218 -0.035 RESID 13 (G): N 110.516 110.516 111.366 -0.850 RESID 13 (G): C 175.328 175.328 176.295 -0.967 RESID 13 (G): CA 46.581 46.581 47.772 -1.191 RESID 13 (G): H 8.737 8.737 8.345 0.392 RESID 14 (G): N 110.521 110.521 108.770 1.751 RESID 14 (G): C 175.741 175.741 175.760 -0.019 RESID 14 (G): CA 46.006 46.006 46.801 -0.795 RESID 14 (G): H 8.677 8.677 8.414 0.263 RESID 15 (C): N 121.304 121.304 120.171 1.133 RESID 15 (C): HA 4.363 4.363 4.503 -0.140 RESID 15 (C): C 176.557 176.557 176.607 -0.050 RESID 15 (C): CA 61.356 61.356 60.442 0.914 RESID 15 (C): CB 28.522 28.522 27.807 0.715 RESID 15 (C): H 7.853 7.853 8.423 -0.570 RESID 16 (A): N 121.907 121.907 123.750 -1.843 RESID 16 (A): HA 4.022 4.022 4.092 -0.070 RESID 16 (A): C 180.089 180.089 179.191 0.898 RESID 16 (A): CA 55.794 55.794 54.910 0.884 RESID 16 (A): CB 18.282 18.282 18.089 0.193 RESID 16 (A): H 8.196 8.196 8.666 -0.470 RESID 17 (E): N 118.976 118.976 119.032 -0.056 RESID 17 (E): HA 4.065 4.065 3.971 0.094 RESID 17 (E): C 178.541 178.541 178.080 0.461 RESID 17 (E): CA 59.680 59.680 59.335 0.345 RESID 17 (E): CB 29.181 29.181 29.508 -0.327 RESID 17 (E): H 8.518 8.518 7.766 0.752 RESID 18 (A): N 122.909 122.909 121.499 1.410 RESID 18 (A): HA 4.089 4.089 4.040 0.049 RESID 18 (A): C 179.665 179.665 179.890 -0.225 RESID 18 (A): CA 55.084 55.084 54.878 0.206 RESID 18 (A): CB 18.145 18.145 18.422 -0.277 RESID 18 (A): H 7.863 7.863 7.383 0.480 RESID 19 (V): N 118.050 118.050 118.456 -0.406 RESID 19 (V): HA 3.297 3.297 3.630 -0.333 RESID 19 (V): C 176.602 176.602 177.748 -1.146 RESID 19 (V): CA 66.301 66.301 65.943 0.358 RESID 19 (V): CB 31.471 31.471 31.361 0.110 RESID 19 (V): H 7.989 7.989 7.989 -0.000 RESID 20 (S): N 113.425 113.425 115.228 -1.803 RESID 20 (S): HA 4.086 4.086 4.051 0.035 RESID 20 (S): C 175.600 175.600 176.597 -0.997 RESID 20 (S): CA 62.064 62.064 61.488 0.576 RESID 20 (S): CB 62.443 62.443 62.617 -0.174 RESID 20 (S): H 7.808 7.808 7.822 -0.014 RESID 21 (R): N 119.858 119.858 121.642 -1.784 RESID 21 (R): HA 4.004 4.004 3.986 0.018 RESID 21 (R): C 180.231 180.231 178.114 2.117 RESID 21 (R): CA 60.070 60.070 58.902 1.168 RESID 21 (R): CB 30.476 30.476 29.927 0.549 RESID 21 (R): H 8.086 8.086 7.370 0.716 RESID 22 (V): N 112.224 112.224 119.537 -7.313 RESID 22 (V): HA 4.022 4.022 3.726 0.296 RESID 22 (V): C 179.211 179.211 177.191 2.020 RESID 22 (V): CA 64.946 64.946 64.275 0.671 RESID 22 (V): CB 30.663 30.663 30.786 -0.123 RESID 22 (V): H 7.943 7.943 7.662 0.281 RESID 23 (L): N 122.146 122.146 121.690 0.456 RESID 23 (L): HA 3.986 3.986 3.892 0.094 RESID 23 (L): C 178.347 178.347 178.283 0.064 RESID 23 (L): CA 57.249 57.249 57.292 -0.043 RESID 23 (L): CB 40.850 40.850 41.144 -0.294 RESID 23 (L): H 7.692 7.692 7.758 -0.066 RESID 24 (N): N 118.578 118.578 117.131 1.447 RESID 24 (N): HA 4.529 4.529 4.389 0.140 RESID 24 (N): C 178.060 178.060 177.444 0.616 RESID 24 (N): CA 55.606 55.606 56.358 -0.752 RESID 24 (N): CB 37.192 37.192 38.284 -1.092 RESID 24 (N): H 8.683 8.683 8.011 0.672 RESID 25 (K): N 118.395 118.395 119.729 -1.334 RESID 25 (K): HA 4.064 4.064 4.083 -0.019 RESID 25 (K): C 177.770 177.770 178.800 -1.030 RESID 25 (K): CA 58.245 58.245 58.414 -0.169 RESID 25 (K): CB 32.186 32.186 32.308 -0.122 RESID 25 (K): H 7.469 7.469 7.597 -0.128 RESID 26 (L): N 121.105 121.105 118.648 2.457 RESID 26 (L): HA 4.091 4.091 4.252 -0.161 RESID 26 (L): C 178.609 178.609 178.193 0.416 RESID 26 (L): CA 57.742 57.742 56.492 1.250 RESID 26 (L): CB 42.191 42.191 42.167 0.024 RESID 26 (L): H 7.209 7.209 7.350 -0.141 RESID 27 (G): N 104.036 104.036 104.587 -0.551 RESID 27 (G): C 173.508 173.508 175.170 -1.662 RESID 27 (G): CA 44.233 44.233 45.130 -0.897 RESID 27 (G): H 7.691 7.691 8.536 -0.845 RESID 28 (G): N 106.538 106.538 108.673 -2.135 RESID 28 (G): C 175.737 175.737 174.170 1.567 RESID 28 (G): CA 47.618 47.618 46.111 1.507 RESID 28 (G): H 8.603 8.603 7.669 0.934 RESID 29 (V): N 112.116 112.116 111.566 0.550 RESID 29 (V): HA 4.949 4.949 4.793 0.156 RESID 29 (V): C 174.487 174.487 174.887 -0.400 RESID 29 (V): CA 59.738 59.738 59.023 0.715 RESID 29 (V): CB 36.514 36.514 34.648 1.866 RESID 29 (V): H 7.974 7.974 7.256 0.718 RESID 30 (K): N 124.568 124.568 121.162 3.406 RESID 30 (K): HA 4.648 4.648 4.413 0.235 RESID 30 (K): C 174.964 174.964 175.592 -0.628 RESID 30 (K): CA 56.003 56.003 57.133 -1.129 RESID 30 (K): CB 34.639 34.639 33.083 1.556 RESID 30 (K): H 8.370 8.370 8.654 -0.284 RESID 31 (Y): N 121.504 121.504 118.293 3.211 RESID 31 (Y): HA 5.984 5.984 5.436 0.548 RESID 31 (Y): C 172.758 172.758 174.211 -1.453 RESID 31 (Y): CA 55.124 55.124 55.513 -0.389 RESID 31 (Y): CB 42.781 42.781 42.017 0.764 RESID 31 (Y): H 8.531 8.531 7.854 0.677 RESID 32 (D): N 119.262 119.262 121.896 -2.634 RESID 32 (D): HA 4.992 4.992 5.020 -0.028 RESID 32 (D): C 174.839 174.839 174.652 0.187 RESID 32 (D): CA 53.283 53.283 53.903 -0.620 RESID 32 (D): CB 44.851 44.851 45.251 -0.400 RESID 32 (D): H 8.750 8.750 8.717 0.033 RESID 33 (I): N 124.951 124.951 120.503 4.448 RESID 33 (I): HA 4.359 4.359 4.656 -0.297 RESID 33 (I): C 173.855 173.855 175.281 -1.426 RESID 33 (I): CA 61.932 61.932 59.532 2.400 RESID 33 (I): CB 39.634 39.634 39.659 -0.025 RESID 33 (I): H 9.001 9.001 8.507 0.494 RESID 34 (D): N 130.202 130.202 127.753 2.449 RESID 34 (D): HA 4.975 4.975 5.058 -0.083 RESID 34 (D): C 175.761 175.761 175.973 -0.212 RESID 34 (D): CA 51.809 51.809 53.344 -1.535 RESID 34 (D): CB 41.241 41.241 41.516 -0.274 RESID 34 (D): H 9.033 9.033 8.336 0.697 RESID 35 (L): N 123.830 123.830 125.685 -1.855 RESID 35 (L): HA 4.310 4.310 4.338 -0.028 RESID 35 (L): CA 59.862 59.862 59.354 0.508 RESID 35 (L): CB 39.352 39.352 40.684 -1.332 RESID 35 (L): H 8.888 8.888 8.799 0.089 RESID 36 (P): HA 4.296 4.296 4.302 -0.006 RESID 36 (P): C 177.959 177.959 177.676 0.283 RESID 36 (P): CA 66.386 66.386 65.182 1.204 RESID 36 (P): CB 31.493 31.493 31.436 0.056 RESID 37 (N): N 110.308 110.308 113.503 -3.195 RESID 37 (N): HA 4.899 4.899 4.728 0.171 RESID 37 (N): C 172.880 172.880 174.815 -1.935 RESID 37 (N): CA 52.608 52.608 53.102 -0.494 RESID 37 (N): CB 38.545 38.545 39.576 -1.031 RESID 37 (N): H 7.255 7.255 7.471 -0.216 RESID 38 (K): N 119.648 119.648 116.097 3.551 RESID 38 (K): HA 3.832 3.832 3.886 -0.054 RESID 38 (K): C 175.375 175.375 174.824 0.551 RESID 38 (K): CA 58.228 58.228 57.384 0.844 RESID 38 (K): CB 29.452 29.452 29.611 -0.159 RESID 38 (K): H 8.328 8.328 7.985 0.343 RESID 39 (K): N 116.950 116.950 116.679 0.271 RESID 39 (K): HA 5.654 5.654 4.667 0.987 RESID 39 (K): C 174.797 174.797 174.441 0.356 RESID 39 (K): CA 54.904 54.904 55.020 -0.116 RESID 39 (K): CB 37.619 37.619 36.990 0.629 RESID 39 (K): H 8.203 8.203 7.510 0.693 RESID 40 (V): N 121.279 121.279 119.693 1.586 RESID 40 (V): HA 4.974 4.974 4.875 0.099 RESID 40 (V): C 173.992 173.992 174.770 -0.778 RESID 40 (V): CA 60.691 60.691 61.275 -0.584 RESID 40 (V): CB 35.817 35.817 33.829 1.988 RESID 40 (V): H 9.115 9.115 8.097 1.018 RESID 41 (C): N 126.779 126.779 124.488 2.291 RESID 41 (C): HA 5.635 5.635 5.378 0.257 RESID 41 (C): C 174.839 174.839 173.898 0.941 RESID 41 (C): CA 56.971 56.971 56.606 0.365 RESID 41 (C): CB 29.139 29.139 29.239 -0.100 RESID 41 (C): H 8.767 8.767 8.692 0.075 RESID 42 (I): N 125.941 125.941 123.506 2.435 RESID 42 (I): HA 4.979 4.979 4.786 0.193 RESID 42 (I): C 174.113 174.113 173.940 0.173 RESID 42 (I): CA 61.229 61.229 59.281 1.948 RESID 42 (I): CB 42.439 42.439 41.902 0.537 RESID 42 (I): H 9.697 9.697 8.787 0.910 RESID 43 (E): N 130.488 130.488 129.609 0.879 RESID 43 (E): HA 5.456 5.456 4.755 0.701 RESID 43 (E): C 176.185 176.185 174.518 1.667 RESID 43 (E): CA 54.885 54.885 55.102 -0.217 RESID 43 (E): CB 32.026 32.026 31.944 0.082 RESID 43 (E): H 9.510 9.510 8.534 0.976 RESID 44 (S): N 119.391 119.391 121.921 -2.530 RESID 44 (S): HA 4.868 4.868 4.819 0.049 RESID 44 (S): C 173.026 173.026 175.140 -2.114 RESID 44 (S): CA 59.104 59.104 56.840 2.264 RESID 44 (S): CB 66.159 66.159 66.432 -0.273 RESID 44 (S): H 8.681 8.681 8.344 0.337 RESID 45 (E): N 121.420 121.420 120.229 1.191 RESID 45 (E): HA 4.554 4.554 4.203 0.351 RESID 45 (E): C 177.473 177.473 177.558 -0.085 RESID 45 (E): CA 56.207 56.207 58.756 -2.549 RESID 45 (E): CB 29.851 29.851 29.506 0.345 RESID 45 (E): H 9.026 9.026 9.032 -0.006 RESID 46 (H): N 119.653 119.653 116.787 2.866 RESID 46 (H): HA 4.643 4.643 4.666 -0.023 RESID 46 (H): C 175.514 175.514 174.623 0.891 RESID 46 (H): CA 56.915 56.915 55.428 1.487 RESID 46 (H): CB 31.725 31.725 30.794 0.931 RESID 46 (H): H 8.423 8.423 8.022 0.401 RESID 47 (S): N 116.562 116.562 113.294 3.268 RESID 47 (S): HA 4.349 4.349 3.702 0.647 RESID 47 (S): C 174.638 174.638 173.539 1.099 RESID 47 (S): CA 57.438 57.438 58.438 -1.000 RESID 47 (S): CB 65.022 65.022 62.679 2.342 RESID 47 (S): H 9.093 9.093 8.219 0.874 RESID 48 (M): N 121.402 121.402 123.626 -2.224 RESID 48 (M): HA 3.412 3.412 4.411 -0.999 RESID 48 (M): C 177.797 177.797 174.478 3.319 RESID 48 (M): CA 60.298 60.298 56.367 3.931 RESID 48 (M): CB 30.776 30.776 31.654 -0.878 RESID 48 (M): H 8.920 8.920 8.435 0.485 RESID 49 (D): N 116.251 116.251 118.676 -2.425 RESID 49 (D): HA 4.202 4.202 4.506 -0.304 RESID 49 (D): C 179.291 179.291 176.741 2.550 RESID 49 (D): CA 57.555 57.555 55.304 2.251 RESID 49 (D): CB 40.852 40.852 40.501 0.352 RESID 49 (D): H 8.345 8.345 8.078 0.267 RESID 50 (T): N 120.023 120.023 115.326 4.697 RESID 50 (T): HA 4.305 4.305 4.197 0.108 RESID 50 (T): C 177.416 177.416 176.121 1.295 RESID 50 (T): CA 66.392 66.392 64.914 1.478 RESID 50 (T): CB 68.452 68.452 68.694 -0.242 RESID 50 (T): H 8.019 8.019 8.066 -0.047 RESID 51 (L): N 124.562 124.562 121.666 2.896 RESID 51 (L): HA 3.508 3.508 4.019 -0.511 RESID 51 (L): C 177.386 177.386 178.641 -1.255 RESID 51 (L): CA 58.463 58.463 58.486 -0.023 RESID 51 (L): CB 42.368 42.368 40.652 1.716 RESID 51 (L): H 8.043 8.043 7.804 0.239 RESID 52 (L): N 120.718 120.718 116.548 4.170 RESID 52 (L): HA 3.546 3.546 3.738 -0.192 RESID 52 (L): C 178.065 178.065 178.724 -0.659 RESID 52 (L): CA 58.471 58.471 57.953 0.518 RESID 52 (L): CB 42.701 42.701 40.218 2.483 RESID 52 (L): H 8.993 8.993 7.732 1.261 RESID 53 (A): N 118.641 118.641 121.399 -2.758 RESID 53 (A): HA 3.913 3.913 3.921 -0.008 RESID 53 (A): C 180.677 180.677 179.744 0.933 RESID 53 (A): CA 55.035 55.035 55.075 -0.040 RESID 53 (A): CB 18.169 18.169 18.120 0.049 RESID 53 (A): H 7.859 7.859 7.764 0.095 RESID 54 (T): N 114.407 114.407 115.483 -1.076 RESID 54 (T): HA 3.662 3.662 4.030 -0.368 RESID 54 (T): C 175.694 175.694 176.512 -0.818 RESID 54 (T): CA 67.449 67.449 65.569 1.880 RESID 54 (T): CB 68.226 68.226 68.633 -0.407 RESID 54 (T): H 7.688 7.688 7.473 0.215 RESID 55 (L): N 119.491 119.491 121.111 -1.620 RESID 55 (L): HA 3.802 3.802 4.028 -0.226 RESID 55 (L): C 179.660 179.660 179.284 0.376 RESID 55 (L): CA 57.851 57.851 57.550 0.301 RESID 55 (L): CB 43.007 43.007 41.452 1.555 RESID 55 (L): H 8.104 8.104 8.705 -0.601 RESID 56 (K): N 119.317 119.317 118.723 0.594 RESID 56 (K): HA 3.969 3.969 4.031 -0.062 RESID 56 (K): C 179.227 179.227 178.376 0.851 RESID 56 (K): CA 59.776 59.776 57.778 1.998 RESID 56 (K): CB 32.222 32.222 31.869 0.353 RESID 56 (K): H 8.333 8.333 8.182 0.151 RESID 57 (K): N 120.188 120.188 118.214 1.974 RESID 57 (K): HA 4.162 4.162 4.034 0.128 RESID 57 (K): C 178.128 178.128 178.005 0.123 RESID 57 (K): CA 59.083 59.083 58.953 0.131 RESID 57 (K): CB 32.452 32.452 31.883 0.569 RESID 57 (K): H 7.646 7.646 7.466 0.180 RESID 58 (T): N 106.563 106.563 110.328 -3.765 RESID 58 (T): HA 4.277 4.277 4.351 -0.074 RESID 58 (T): C 175.933 175.933 175.634 0.299 RESID 58 (T): CA 63.742 63.742 63.067 0.675 RESID 58 (T): CB 71.108 71.108 70.019 1.089 RESID 58 (T): H 7.483 7.483 7.622 -0.139 RESID 59 (G): N 108.569 108.569 109.855 -1.286 RESID 59 (G): C 173.171 173.171 173.916 -0.745 RESID 59 (G): CA 44.991 44.991 44.698 0.293 RESID 59 (G): H 7.774 7.774 7.507 0.267 RESID 60 (A): N 122.420 122.420 124.290 -1.870 RESID 60 (A): HA 4.506 4.506 4.496 0.010 RESID 60 (A): C 177.155 177.155 177.111 0.044 RESID 60 (A): CA 51.055 51.055 51.523 -0.468 RESID 60 (A): CB 20.308 20.308 19.993 0.315 RESID 60 (A): H 7.524 7.524 7.444 0.080 RESID 61 (T): N 117.690 117.690 114.949 2.741 RESID 61 (T): HA 4.321 4.321 4.392 -0.071 RESID 61 (T): C 174.635 174.635 174.083 0.552 RESID 61 (T): CA 63.922 63.922 61.983 1.940 RESID 61 (T): CB 68.904 68.904 68.586 0.318 RESID 61 (T): H 8.491 8.491 8.677 -0.186 RESID 62 (V): N 129.030 129.030 120.510 8.520 RESID 62 (V): HA 5.314 5.314 5.076 0.238 RESID 62 (V): C 174.947 174.947 175.326 -0.379 RESID 62 (V): CA 60.315 60.315 59.096 1.219 RESID 62 (V): CB 35.664 35.664 34.022 1.642 RESID 62 (V): H 8.709 8.709 8.313 0.396 RESID 63 (S): N 119.588 119.588 119.877 -0.289 RESID 63 (S): HA 4.865 4.865 4.946 -0.081 RESID 63 (S): C 173.019 173.019 172.764 0.255 RESID 63 (S): CA 57.347 57.347 57.267 0.080 RESID 63 (S): CB 65.605 65.605 65.067 0.538 RESID 63 (S): H 8.988 8.988 9.093 -0.105 RESID 64 (Y): N 125.400 125.400 127.544 -2.144 RESID 64 (Y): HA 4.579 4.579 3.010 1.569 RESID 64 (Y): C 175.523 175.523 174.149 1.374 RESID 64 (Y): CA 57.454 57.454 56.684 0.770 RESID 64 (Y): CB 39.022 39.022 37.762 1.260 RESID 64 (Y): H 9.391 9.391 8.959 0.432 RESID 65 (L): N 128.500 128.500 128.642 -0.142 RESID 65 (L): HA 4.319 4.319 3.795 0.524 RESID 65 (L): C 176.473 176.473 177.010 -0.537 RESID 65 (L): CA 54.677 54.677 55.230 -0.554 RESID 65 (L): CB 42.058 42.058 42.413 -0.355 RESID 65 (L): H 8.304 8.304 7.837 0.467 RESID 66 (G): N 105.737 105.737 104.840 0.897 RESID 66 (G): C 171.330 171.330 171.960 -0.630 RESID 66 (G): CA 45.036 45.036 44.087 0.949 RESID 66 (G): H 5.977 5.977 7.042 -1.065 RESID 67 (L): N 120.133 120.133 120.392 -0.259 RESID 67 (L): HA 4.782 4.782 4.847 -0.065 RESID 67 (L): C 177.339 177.339 176.558 0.781 RESID 67 (L): CA 54.376 54.376 54.174 0.202 RESID 67 (L): CB 43.881 43.881 43.560 0.321 RESID 67 (L): H 7.947 7.947 8.431 -0.484 N HA C CA CB H RESID 3 (K): 0.376 0.340 -0.344 -0.528 0.159 -0.563 RESID 4 (H): 0.705 0.006 0.855 0.918 2.332 0.471 RESID 5 (E): -4.267 0.762 -0.264 0.105 1.291 0.983 RESID 6 (F): -6.059 -0.043 1.292 -0.145 -1.487 0.782 RESID 7 (S): -1.866 0.403 2.220 -1.020 -0.823 0.132 RESID 8 (V): 0.259 -0.324 0.354 0.960 0.713 -0.483 RESID 9 (D): -5.131 0.010 -0.552 -0.511 -1.387 0.172 RESID 10 (M): 1.997 0.329 -0.472 -1.867 1.100 -0.564 RESID 11 (T): -3.752 -0.148 -0.374 -0.086 0.071 0.109 RESID 12 (C): -3.634 0.037 -1.447 0.206 2.683 -0.035 RESID 13 (G): -0.850 ----- -0.967 -1.191 ----- 0.392 RESID 14 (G): 1.751 ----- -0.019 -0.795 ----- 0.263 RESID 15 (C): 1.133 -0.140 -0.050 0.914 0.715 -0.570 RESID 16 (A): -1.843 -0.070 0.898 0.884 0.193 -0.470 RESID 17 (E): -0.056 0.094 0.461 0.345 -0.327 0.752 RESID 18 (A): 1.410 0.049 -0.225 0.206 -0.277 0.480 RESID 19 (V): -0.406 -0.333 -1.146 0.358 0.110 -0.000 RESID 20 (S): -1.803 0.035 -0.997 0.576 -0.174 -0.014 RESID 21 (R): -1.784 0.018 2.117 1.168 0.549 0.716 RESID 22 (V): -7.313 0.296 2.020 0.671 -0.123 0.281 RESID 23 (L): 0.456 0.094 0.064 -0.043 -0.294 -0.066 RESID 24 (N): 1.447 0.140 0.616 -0.752 -1.092 0.672 RESID 25 (K): -1.334 -0.019 -1.030 -0.169 -0.122 -0.128 RESID 26 (L): 2.457 -0.161 0.416 1.250 0.024 -0.141 RESID 27 (G): -0.551 ----- -1.662 -0.897 ----- -0.845 RESID 28 (G): -2.135 ----- 1.567 1.507 ----- 0.934 RESID 29 (V): 0.550 0.156 -0.400 0.715 1.866 0.718 RESID 30 (K): 3.406 0.235 -0.628 -1.129 1.556 -0.284 RESID 31 (Y): 3.211 0.548 -1.453 -0.389 0.764 0.677 RESID 32 (D): -2.634 -0.028 0.187 -0.620 -0.400 0.033 RESID 33 (I): 4.448 -0.297 -1.426 2.400 -0.025 0.494 RESID 34 (D): 2.449 -0.083 -0.212 -1.535 -0.274 0.697 RESID 35 (L): -1.855 -0.028 ----- 0.508 -1.332 0.089 RESID 36 (P): ----- -0.006 0.283 1.204 0.056 ----- RESID 37 (N): -3.195 0.171 -1.935 -0.494 -1.031 -0.216 RESID 38 (K): 3.551 -0.054 0.551 0.844 -0.159 0.343 RESID 39 (K): 0.271 0.987 0.356 -0.116 0.629 0.693 RESID 40 (V): 1.586 0.099 -0.778 -0.584 1.988 1.018 RESID 41 (C): 2.291 0.257 0.941 0.365 -0.100 0.075 RESID 42 (I): 2.435 0.193 0.173 1.948 0.537 0.910 RESID 43 (E): 0.879 0.701 1.667 -0.217 0.082 0.976 RESID 44 (S): -2.530 0.049 -2.114 2.264 -0.273 0.337 RESID 45 (E): 1.191 0.351 -0.085 -2.549 0.345 -0.006 RESID 46 (H): 2.866 -0.023 0.891 1.487 0.931 0.401 RESID 47 (S): 3.268 0.647 1.099 -1.000 2.342 0.874 RESID 48 (M): -2.224 -0.999 3.319 3.931 -0.878 0.485 RESID 49 (D): -2.425 -0.304 2.550 2.251 0.352 0.267 RESID 50 (T): 4.697 0.108 1.295 1.478 -0.242 -0.047 RESID 51 (L): 2.896 -0.511 -1.255 -0.023 1.716 0.239 RESID 52 (L): 4.170 -0.192 -0.659 0.518 2.483 1.261 RESID 53 (A): -2.758 -0.008 0.933 -0.040 0.049 0.095 RESID 54 (T): -1.076 -0.368 -0.818 1.880 -0.407 0.215 RESID 55 (L): -1.620 -0.226 0.376 0.301 1.555 -0.601 RESID 56 (K): 0.594 -0.062 0.851 1.998 0.353 0.151 RESID 57 (K): 1.974 0.128 0.123 0.131 0.569 0.180 RESID 58 (T): -3.765 -0.074 0.299 0.675 1.089 -0.139 RESID 59 (G): -1.286 ----- -0.745 0.293 ----- 0.267 RESID 60 (A): -1.870 0.010 0.044 -0.468 0.315 0.080 RESID 61 (T): 2.741 -0.071 0.552 1.940 0.318 -0.186 RESID 62 (V): 8.520 0.238 -0.379 1.219 1.642 0.396 RESID 63 (S): -0.289 -0.081 0.255 0.080 0.538 -0.105 RESID 64 (Y): -2.144 1.569 1.374 0.770 1.260 0.432 RESID 65 (L): -0.142 0.524 -0.537 -0.554 -0.355 0.467 RESID 66 (G): 0.897 ----- -0.630 0.949 ----- -1.065 RESID 67 (L): -0.259 -0.065 0.781 0.202 0.321 -0.484 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 64 Average Difference: 0.031 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 70 Average Difference: -0.101 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 65 Average Difference: -0.099 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 66 Average Difference: -0.356 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 60 Average Difference: -0.371 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 64 Average Difference: -0.203 +/- 0.490 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.629 -0.376 RESID 2 (P): C 174.299 174.299 176.025 -1.726 RESID 2 (P): CA 63.335 63.335 62.483 0.852 RESID 2 (P): CB 32.633 32.633 32.641 -0.008 RESID 3 (K): N 121.020 121.020 119.590 1.430 RESID 3 (K): HA 4.934 4.934 4.654 0.280 RESID 3 (K): C 175.055 175.055 175.926 -0.871 RESID 3 (K): CA 54.894 54.894 55.297 -0.403 RESID 3 (K): CB 34.382 34.382 34.080 0.303 RESID 3 (K): H 8.038 8.038 8.342 -0.304 RESID 4 (H): N 122.815 122.815 121.940 0.875 RESID 4 (H): HA 4.959 4.959 5.027 -0.068 RESID 4 (H): C 174.771 174.771 173.928 0.843 RESID 4 (H): CA 56.042 56.042 54.880 1.162 RESID 4 (H): CB 35.244 35.244 32.983 2.261 RESID 4 (H): H 8.908 8.908 8.448 0.460 RESID 5 (E): N 122.404 122.404 124.360 -1.956 RESID 5 (E): HA 5.293 5.293 4.687 0.606 RESID 5 (E): C 174.389 174.389 174.642 -0.253 RESID 5 (E): CA 55.848 55.848 55.052 0.796 RESID 5 (E): CB 32.742 32.742 31.219 1.523 RESID 5 (E): H 8.951 8.951 8.005 0.946 RESID 6 (F): N 119.234 119.234 123.304 -4.070 RESID 6 (F): HA 5.185 5.185 4.837 0.348 RESID 6 (F): C 175.130 175.130 173.767 1.363 RESID 6 (F): CA 56.746 56.746 57.198 -0.452 RESID 6 (F): CB 42.682 42.682 44.232 -1.550 RESID 6 (F): H 9.075 9.075 8.334 0.741 RESID 7 (S): N 118.028 118.028 118.408 -0.380 RESID 7 (S): HA 5.322 5.322 4.868 0.454 RESID 7 (S): C 174.651 174.651 172.446 2.205 RESID 7 (S): CA 56.636 56.636 57.343 -0.707 RESID 7 (S): CB 63.983 63.983 64.811 -0.828 RESID 7 (S): H 9.346 9.346 8.485 0.861 RESID 8 (V): N 125.476 125.476 125.716 -0.240 RESID 8 (V): HA 4.683 4.683 4.718 -0.035 RESID 8 (V): C 174.360 174.360 174.113 0.247 RESID 8 (V): CA 61.020 61.020 59.789 1.231 RESID 8 (V): CB 35.221 35.221 35.087 0.134 RESID 8 (V): H 8.129 8.129 8.338 -0.209 RESID 9 (D): N 124.989 124.989 128.570 -3.581 RESID 9 (D): HA 4.696 4.696 4.718 -0.022 RESID 9 (D): C 175.278 175.278 175.424 -0.146 RESID 9 (D): CA 54.011 54.011 54.524 -0.513 RESID 9 (D): CB 40.521 40.521 41.754 -1.232 RESID 9 (D): H 8.285 8.285 8.244 0.041 RESID 10 (M): N 125.927 125.927 123.370 2.557 RESID 10 (M): HA 4.712 4.712 4.641 0.071 RESID 10 (M): C 175.748 175.748 176.221 -0.473 RESID 10 (M): CA 54.825 54.825 55.761 -0.936 RESID 10 (M): CB 34.030 34.030 32.923 1.107 RESID 10 (M): H 8.096 8.096 8.648 -0.552 RESID 11 (T): N 116.339 116.339 119.063 -2.724 RESID 11 (T): HA 4.326 4.326 4.454 -0.128 RESID 11 (T): C 174.832 174.832 175.035 -0.203 RESID 11 (T): CA 63.908 63.908 62.800 1.108 RESID 11 (T): CB 69.529 69.529 69.481 0.048 RESID 11 (T): H 8.886 8.886 8.894 -0.008 RESID 12 (C): N 117.534 117.534 121.805 -4.271 RESID 12 (C): HA 4.795 4.795 4.744 0.051 RESID 12 (C): C 174.892 174.892 176.890 -1.998 RESID 12 (C): CA 57.615 57.615 58.337 -0.722 RESID 12 (C): CB 29.481 29.481 27.802 1.679 RESID 12 (C): H 8.183 8.183 8.276 -0.093 RESID 13 (G): N 110.516 110.516 110.942 -0.426 RESID 13 (G): C 175.328 175.328 176.086 -0.758 RESID 13 (G): CA 46.581 46.581 47.765 -1.184 RESID 13 (G): H 8.737 8.737 8.349 0.388 RESID 14 (G): N 110.521 110.521 108.639 1.882 RESID 14 (G): C 175.741 175.741 175.675 0.066 RESID 14 (G): CA 46.006 46.006 46.790 -0.784 RESID 14 (G): H 8.677 8.677 8.404 0.273 RESID 15 (C): N 121.304 121.304 120.389 0.915 RESID 15 (C): HA 4.363 4.363 4.460 -0.097 RESID 15 (C): C 176.557 176.557 176.404 0.153 RESID 15 (C): CA 61.356 61.356 60.331 1.025 RESID 15 (C): CB 28.522 28.522 27.373 1.149 RESID 15 (C): H 7.853 7.853 8.342 -0.489 RESID 16 (A): N 121.907 121.907 122.478 -0.571 RESID 16 (A): HA 4.022 4.022 4.126 -0.104 RESID 16 (A): C 180.089 180.089 179.060 1.029 RESID 16 (A): CA 55.794 55.794 54.938 0.856 RESID 16 (A): CB 18.282 18.282 18.083 0.199 RESID 16 (A): H 8.196 8.196 8.628 -0.432 RESID 17 (E): N 118.976 118.976 119.001 -0.025 RESID 17 (E): HA 4.065 4.065 4.037 0.028 RESID 17 (E): C 178.541 178.541 178.199 0.342 RESID 17 (E): CA 59.680 59.680 59.241 0.439 RESID 17 (E): CB 29.181 29.181 29.441 -0.260 RESID 17 (E): H 8.518 8.518 7.884 0.634 RESID 18 (A): N 122.909 122.909 121.478 1.431 RESID 18 (A): HA 4.089 4.089 4.173 -0.084 RESID 18 (A): C 179.665 179.665 179.921 -0.256 RESID 18 (A): CA 55.084 55.084 54.650 0.434 RESID 18 (A): CB 18.145 18.145 18.254 -0.109 RESID 18 (A): H 7.863 7.863 7.447 0.416 RESID 19 (V): N 118.050 118.050 119.035 -0.985 RESID 19 (V): HA 3.297 3.297 3.629 -0.332 RESID 19 (V): C 176.602 176.602 178.113 -1.511 RESID 19 (V): CA 66.301 66.301 66.038 0.263 RESID 19 (V): CB 31.471 31.471 31.257 0.214 RESID 19 (V): H 7.989 7.989 7.779 0.209 RESID 20 (S): N 113.425 113.425 114.673 -1.248 RESID 20 (S): HA 4.086 4.086 4.249 -0.163 RESID 20 (S): C 175.600 175.600 177.229 -1.629 RESID 20 (S): CA 62.064 62.064 61.604 0.460 RESID 20 (S): CB 62.443 62.443 62.886 -0.443 RESID 20 (S): H 7.808 7.808 7.787 0.021 RESID 21 (R): N 119.858 119.858 121.629 -1.771 RESID 21 (R): HA 4.004 4.004 4.028 -0.024 RESID 21 (R): C 180.231 180.231 178.460 1.771 RESID 21 (R): CA 60.070 60.070 58.785 1.285 RESID 21 (R): CB 30.476 30.476 30.060 0.416 RESID 21 (R): H 8.086 8.086 7.400 0.686 RESID 22 (V): N 112.224 112.224 119.307 -7.083 RESID 22 (V): HA 4.022 4.022 3.733 0.289 RESID 22 (V): C 179.211 179.211 177.126 2.085 RESID 22 (V): CA 64.946 64.946 65.744 -0.798 RESID 22 (V): CB 30.663 30.663 31.038 -0.375 RESID 22 (V): H 7.943 7.943 7.478 0.465 RESID 23 (L): N 122.146 122.146 120.688 1.458 RESID 23 (L): HA 3.986 3.986 3.906 0.080 RESID 23 (L): C 178.347 178.347 177.981 0.366 RESID 23 (L): CA 57.249 57.249 57.700 -0.451 RESID 23 (L): CB 40.850 40.850 41.701 -0.851 RESID 23 (L): H 7.692 7.692 7.545 0.147 RESID 24 (N): N 118.578 118.578 116.297 2.281 RESID 24 (N): HA 4.529 4.529 4.302 0.227 RESID 24 (N): C 178.060 178.060 176.925 1.135 RESID 24 (N): CA 55.606 55.606 55.702 -0.096 RESID 24 (N): CB 37.192 37.192 37.687 -0.495 RESID 24 (N): H 8.683 8.683 8.033 0.650 RESID 25 (K): N 118.395 118.395 120.392 -1.997 RESID 25 (K): HA 4.064 4.064 4.018 0.046 RESID 25 (K): C 177.770 177.770 177.843 -0.073 RESID 25 (K): CA 58.245 58.245 58.832 -0.587 RESID 25 (K): CB 32.186 32.186 32.201 -0.015 RESID 25 (K): H 7.469 7.469 7.700 -0.231 RESID 26 (L): N 121.105 121.105 118.459 2.646 RESID 26 (L): HA 4.091 4.091 4.177 -0.086 RESID 26 (L): C 178.609 178.609 177.793 0.816 RESID 26 (L): CA 57.742 57.742 56.370 1.372 RESID 26 (L): CB 42.191 42.191 41.704 0.487 RESID 26 (L): H 7.209 7.209 7.687 -0.478 RESID 27 (G): N 104.036 104.036 104.508 -0.472 RESID 27 (G): C 173.508 173.508 175.090 -1.582 RESID 27 (G): CA 44.233 44.233 45.031 -0.798 RESID 27 (G): H 7.691 7.691 8.328 -0.637 RESID 28 (G): N 106.538 106.538 108.683 -2.145 RESID 28 (G): C 175.737 175.737 174.092 1.645 RESID 28 (G): CA 47.618 47.618 45.878 1.740 RESID 28 (G): H 8.603 8.603 7.737 0.866 RESID 29 (V): N 112.116 112.116 115.950 -3.834 RESID 29 (V): HA 4.949 4.949 4.562 0.387 RESID 29 (V): C 174.487 174.487 175.725 -1.238 RESID 29 (V): CA 59.738 59.738 59.017 0.721 RESID 29 (V): CB 36.514 36.514 33.824 2.690 RESID 29 (V): H 7.974 7.974 7.328 0.646 RESID 30 (K): N 124.568 124.568 121.476 3.092 RESID 30 (K): HA 4.648 4.648 4.229 0.419 RESID 30 (K): C 174.964 174.964 175.245 -0.281 RESID 30 (K): CA 56.003 56.003 57.739 -1.736 RESID 30 (K): CB 34.639 34.639 32.829 1.810 RESID 30 (K): H 8.370 8.370 8.697 -0.327 RESID 31 (Y): N 121.504 121.504 120.294 1.210 RESID 31 (Y): HA 5.984 5.984 5.064 0.920 RESID 31 (Y): C 172.758 172.758 174.021 -1.263 RESID 31 (Y): CA 55.124 55.124 55.813 -0.689 RESID 31 (Y): CB 42.781 42.781 41.471 1.310 RESID 31 (Y): H 8.531 8.531 8.498 0.033 RESID 32 (D): N 119.262 119.262 121.807 -2.545 RESID 32 (D): HA 4.992 4.992 4.356 0.636 RESID 32 (D): C 174.839 174.839 174.002 0.837 RESID 32 (D): CA 53.283 53.283 53.630 -0.346 RESID 32 (D): CB 44.851 44.851 44.367 0.484 RESID 32 (D): H 8.750 8.750 8.320 0.430 RESID 33 (I): N 124.951 124.951 119.944 5.007 RESID 33 (I): HA 4.359 4.359 4.506 -0.147 RESID 33 (I): C 173.855 173.855 175.048 -1.193 RESID 33 (I): CA 61.932 61.932 59.617 2.315 RESID 33 (I): CB 39.634 39.634 39.114 0.520 RESID 33 (I): H 9.001 9.001 8.117 0.884 RESID 34 (D): N 130.202 130.202 128.187 2.015 RESID 34 (D): HA 4.975 4.975 4.933 0.042 RESID 34 (D): C 175.761 175.761 175.905 -0.144 RESID 34 (D): CA 51.809 51.809 53.672 -1.863 RESID 34 (D): CB 41.241 41.241 41.924 -0.683 RESID 34 (D): H 9.033 9.033 8.287 0.746 RESID 35 (L): N 123.830 123.830 125.632 -1.802 RESID 35 (L): HA 4.310 4.310 4.125 0.185 RESID 35 (L): CA 59.862 59.862 59.513 0.349 RESID 35 (L): CB 39.352 39.352 40.467 -1.115 RESID 35 (L): H 8.888 8.888 8.662 0.226 RESID 36 (P): HA 4.296 4.296 4.199 0.097 RESID 36 (P): C 177.959 177.959 178.471 -0.512 RESID 36 (P): CA 66.386 66.386 65.573 0.813 RESID 36 (P): CB 31.493 31.493 31.250 0.243 RESID 37 (N): N 110.308 110.308 113.793 -3.485 RESID 37 (N): HA 4.899 4.899 4.719 0.180 RESID 37 (N): C 172.880 172.880 175.018 -2.138 RESID 37 (N): CA 52.608 52.608 52.897 -0.289 RESID 37 (N): CB 38.545 38.545 39.860 -1.315 RESID 37 (N): H 7.255 7.255 7.611 -0.356 RESID 38 (K): N 119.648 119.648 117.156 2.492 RESID 38 (K): HA 3.832 3.832 3.957 -0.125 RESID 38 (K): C 175.375 175.375 174.663 0.712 RESID 38 (K): CA 58.228 58.228 57.389 0.839 RESID 38 (K): CB 29.452 29.452 29.665 -0.213 RESID 38 (K): H 8.328 8.328 8.137 0.191 RESID 39 (K): N 116.950 116.950 115.139 1.811 RESID 39 (K): HA 5.654 5.654 4.680 0.974 RESID 39 (K): C 174.797 174.797 174.069 0.728 RESID 39 (K): CA 54.904 54.904 54.454 0.450 RESID 39 (K): CB 37.619 37.619 36.509 1.110 RESID 39 (K): H 8.203 8.203 7.441 0.762 RESID 40 (V): N 121.279 121.279 119.559 1.720 RESID 40 (V): HA 4.974 4.974 4.665 0.309 RESID 40 (V): C 173.992 173.992 174.492 -0.500 RESID 40 (V): CA 60.691 60.691 61.648 -0.957 RESID 40 (V): CB 35.817 35.817 35.394 0.423 RESID 40 (V): H 9.115 9.115 8.246 0.869 RESID 41 (C): N 126.779 126.779 126.269 0.510 RESID 41 (C): HA 5.635 5.635 5.002 0.633 RESID 41 (C): C 174.839 174.839 173.229 1.610 RESID 41 (C): CA 56.971 56.971 58.106 -1.135 RESID 41 (C): CB 29.139 29.139 29.080 0.059 RESID 41 (C): H 8.767 8.767 8.368 0.399 RESID 42 (I): N 125.941 125.941 126.069 -0.128 RESID 42 (I): HA 4.979 4.979 4.722 0.257 RESID 42 (I): C 174.113 174.113 173.512 0.601 RESID 42 (I): CA 61.229 61.229 59.440 1.789 RESID 42 (I): CB 42.439 42.439 42.062 0.377 RESID 42 (I): H 9.697 9.697 8.579 1.117 RESID 43 (E): N 130.488 130.488 129.883 0.605 RESID 43 (E): HA 5.456 5.456 4.788 0.668 RESID 43 (E): C 176.185 176.185 174.607 1.578 RESID 43 (E): CA 54.885 54.885 55.273 -0.389 RESID 43 (E): CB 32.026 32.026 31.443 0.583 RESID 43 (E): H 9.510 9.510 8.404 1.106 RESID 44 (S): N 119.391 119.391 119.703 -0.312 RESID 44 (S): HA 4.868 4.868 4.787 0.081 RESID 44 (S): C 173.026 173.026 175.215 -2.189 RESID 44 (S): CA 59.104 59.104 56.592 2.512 RESID 44 (S): CB 66.159 66.159 66.742 -0.583 RESID 44 (S): H 8.681 8.681 8.521 0.160 RESID 45 (E): N 121.420 121.420 120.773 0.647 RESID 45 (E): HA 4.554 4.554 3.984 0.570 RESID 45 (E): C 177.473 177.473 177.037 0.436 RESID 45 (E): CA 56.207 56.207 58.882 -2.675 RESID 45 (E): CB 29.851 29.851 29.255 0.596 RESID 45 (E): H 9.026 9.026 9.071 -0.045 RESID 46 (H): N 119.653 119.653 116.495 3.158 RESID 46 (H): HA 4.643 4.643 4.578 0.065 RESID 46 (H): C 175.514 175.514 174.850 0.664 RESID 46 (H): CA 56.915 56.915 55.821 1.094 RESID 46 (H): CB 31.725 31.725 29.679 2.046 RESID 46 (H): H 8.423 8.423 8.020 0.403 RESID 47 (S): N 116.562 116.562 115.650 0.912 RESID 47 (S): HA 4.349 4.349 4.044 0.305 RESID 47 (S): C 174.638 174.638 174.263 0.375 RESID 47 (S): CA 57.438 57.438 58.668 -1.230 RESID 47 (S): CB 65.022 65.022 62.296 2.726 RESID 47 (S): H 9.093 9.093 8.067 1.026 RESID 48 (M): N 121.402 121.402 122.102 -0.700 RESID 48 (M): HA 3.412 3.412 4.446 -1.034 RESID 48 (M): C 177.797 177.797 174.254 3.543 RESID 48 (M): CA 60.298 60.298 57.097 3.201 RESID 48 (M): CB 30.776 30.776 31.908 -1.132 RESID 48 (M): H 8.920 8.920 8.862 0.058 RESID 49 (D): N 116.251 116.251 116.755 -0.504 RESID 49 (D): HA 4.202 4.202 4.517 -0.315 RESID 49 (D): C 179.291 179.291 176.611 2.680 RESID 49 (D): CA 57.555 57.555 55.526 2.029 RESID 49 (D): CB 40.852 40.852 40.626 0.226 RESID 49 (D): H 8.345 8.345 8.172 0.173 RESID 50 (T): N 120.023 120.023 116.505 3.518 RESID 50 (T): HA 4.305 4.305 4.085 0.220 RESID 50 (T): C 177.416 177.416 176.205 1.211 RESID 50 (T): CA 66.392 66.392 64.280 2.112 RESID 50 (T): CB 68.452 68.452 68.381 0.071 RESID 50 (T): H 8.019 8.019 8.446 -0.427 RESID 51 (L): N 124.562 124.562 121.725 2.837 RESID 51 (L): HA 3.508 3.508 4.036 -0.528 RESID 51 (L): C 177.386 177.386 179.021 -1.635 RESID 51 (L): CA 58.463 58.463 58.449 0.014 RESID 51 (L): CB 42.368 42.368 40.896 1.472 RESID 51 (L): H 8.043 8.043 7.809 0.234 RESID 52 (L): N 120.718 120.718 116.800 3.918 RESID 52 (L): HA 3.546 3.546 3.897 -0.351 RESID 52 (L): C 178.065 178.065 178.871 -0.806 RESID 52 (L): CA 58.471 58.471 57.865 0.606 RESID 52 (L): CB 42.701 42.701 40.286 2.414 RESID 52 (L): H 8.993 8.993 7.688 1.305 RESID 53 (A): N 118.641 118.641 121.309 -2.668 RESID 53 (A): HA 3.913 3.913 3.966 -0.053 RESID 53 (A): C 180.677 180.677 179.602 1.075 RESID 53 (A): CA 55.035 55.035 55.065 -0.030 RESID 53 (A): CB 18.169 18.169 18.273 -0.104 RESID 53 (A): H 7.859 7.859 7.729 0.130 RESID 54 (T): N 114.407 114.407 112.613 1.794 RESID 54 (T): HA 3.662 3.662 3.974 -0.312 RESID 54 (T): C 175.694 175.694 176.739 -1.045 RESID 54 (T): CA 67.449 67.449 65.547 1.902 RESID 54 (T): CB 68.226 68.226 68.909 -0.684 RESID 54 (T): H 7.688 7.688 7.635 0.053 RESID 55 (L): N 119.491 119.491 120.985 -1.494 RESID 55 (L): HA 3.802 3.802 4.017 -0.215 RESID 55 (L): C 179.660 179.660 179.230 0.430 RESID 55 (L): CA 57.851 57.851 57.376 0.475 RESID 55 (L): CB 43.007 43.007 41.838 1.169 RESID 55 (L): H 8.104 8.104 8.512 -0.408 RESID 56 (K): N 119.317 119.317 118.102 1.215 RESID 56 (K): HA 3.969 3.969 4.124 -0.155 RESID 56 (K): C 179.227 179.227 179.254 -0.027 RESID 56 (K): CA 59.776 59.776 57.590 2.186 RESID 56 (K): CB 32.222 32.222 31.601 0.621 RESID 56 (K): H 8.333 8.333 8.206 0.127 RESID 57 (K): N 120.188 120.188 119.339 0.849 RESID 57 (K): HA 4.162 4.162 4.026 0.136 RESID 57 (K): C 178.128 178.128 178.086 0.042 RESID 57 (K): CA 59.083 59.083 59.022 0.062 RESID 57 (K): CB 32.452 32.452 31.719 0.733 RESID 57 (K): H 7.646 7.646 7.449 0.197 RESID 58 (T): N 106.563 106.563 109.420 -2.857 RESID 58 (T): HA 4.277 4.277 4.377 -0.100 RESID 58 (T): C 175.933 175.933 175.761 0.172 RESID 58 (T): CA 63.742 63.742 62.642 1.100 RESID 58 (T): CB 71.108 71.108 69.649 1.459 RESID 58 (T): H 7.483 7.483 7.649 -0.166 RESID 59 (G): N 108.569 108.569 110.557 -1.988 RESID 59 (G): C 173.171 173.171 173.697 -0.526 RESID 59 (G): CA 44.991 44.991 44.898 0.093 RESID 59 (G): H 7.774 7.774 8.125 -0.351 RESID 60 (A): N 122.420 122.420 123.933 -1.513 RESID 60 (A): HA 4.506 4.506 4.479 0.027 RESID 60 (A): C 177.155 177.155 177.662 -0.507 RESID 60 (A): CA 51.055 51.055 51.609 -0.554 RESID 60 (A): CB 20.308 20.308 19.713 0.595 RESID 60 (A): H 7.524 7.524 7.411 0.113 RESID 61 (T): N 117.690 117.690 117.941 -0.251 RESID 61 (T): HA 4.321 4.321 4.152 0.169 RESID 61 (T): C 174.635 174.635 173.502 1.133 RESID 61 (T): CA 63.922 63.922 62.558 1.364 RESID 61 (T): CB 68.904 68.904 69.313 -0.409 RESID 61 (T): H 8.491 8.491 8.457 0.034 RESID 62 (V): N 129.030 129.030 123.224 5.806 RESID 62 (V): HA 5.314 5.314 4.374 0.940 RESID 62 (V): C 174.947 174.947 175.247 -0.300 RESID 62 (V): CA 60.315 60.315 60.506 -0.191 RESID 62 (V): CB 35.664 35.664 35.129 0.535 RESID 62 (V): H 8.709 8.709 8.234 0.475 RESID 63 (S): N 119.588 119.588 123.127 -3.539 RESID 63 (S): HA 4.865 4.865 4.721 0.144 RESID 63 (S): C 173.019 173.019 172.575 0.444 RESID 63 (S): CA 57.347 57.347 57.291 0.056 RESID 63 (S): CB 65.605 65.605 65.077 0.528 RESID 63 (S): H 8.988 8.988 8.472 0.516 RESID 64 (Y): N 125.400 125.400 127.966 -2.566 RESID 64 (Y): HA 4.579 4.579 3.417 1.162 RESID 64 (Y): C 175.523 175.523 174.909 0.614 RESID 64 (Y): CA 57.454 57.454 58.042 -0.588 RESID 64 (Y): CB 39.022 39.022 37.928 1.094 RESID 64 (Y): H 9.391 9.391 8.679 0.712 RESID 65 (L): N 128.500 128.500 127.042 1.458 RESID 65 (L): HA 4.319 4.319 3.956 0.363 RESID 65 (L): C 176.473 176.473 176.469 0.004 RESID 65 (L): CA 54.677 54.677 54.877 -0.200 RESID 65 (L): CB 42.058 42.058 42.076 -0.018 RESID 65 (L): H 8.304 8.304 7.635 0.669 RESID 66 (G): N 105.737 105.737 103.060 2.677 RESID 66 (G): C 171.330 171.330 171.568 -0.238 RESID 66 (G): CA 45.036 45.036 44.673 0.363 RESID 66 (G): H 5.977 5.977 6.729 -0.752 RESID 67 (L): N 120.133 120.133 121.202 -1.069 RESID 67 (L): HA 4.782 4.782 5.001 -0.219 RESID 67 (L): C 177.339 177.339 175.313 2.026 RESID 67 (L): CA 54.376 54.376 53.928 0.448 RESID 67 (L): CB 43.881 43.881 44.865 -0.984 RESID 67 (L): H 7.947 7.947 8.448 -0.501 N HA C CA CB H RESID 3 (K): 1.430 0.280 -0.871 -0.403 0.303 -0.304 RESID 4 (H): 0.875 -0.068 0.843 1.162 2.261 0.460 RESID 5 (E): -1.956 0.606 -0.253 0.796 1.523 0.946 RESID 6 (F): -4.070 0.348 1.363 -0.452 -1.550 0.741 RESID 7 (S): -0.380 0.454 2.205 -0.707 -0.828 0.861 RESID 8 (V): -0.240 -0.035 0.247 1.231 0.134 -0.209 RESID 9 (D): -3.581 -0.022 -0.146 -0.513 -1.232 0.041 RESID 10 (M): 2.557 0.071 -0.473 -0.936 1.107 -0.552 RESID 11 (T): -2.724 -0.128 -0.203 1.108 0.048 -0.008 RESID 12 (C): -4.271 0.051 -1.998 -0.722 1.679 -0.093 RESID 13 (G): -0.426 ----- -0.758 -1.184 ----- 0.388 RESID 14 (G): 1.882 ----- 0.066 -0.784 ----- 0.273 RESID 15 (C): 0.915 -0.097 0.153 1.025 1.149 -0.489 RESID 16 (A): -0.571 -0.104 1.029 0.856 0.199 -0.432 RESID 17 (E): -0.025 0.028 0.342 0.439 -0.260 0.634 RESID 18 (A): 1.431 -0.084 -0.256 0.434 -0.109 0.416 RESID 19 (V): -0.985 -0.332 -1.511 0.263 0.214 0.209 RESID 20 (S): -1.248 -0.163 -1.629 0.460 -0.443 0.021 RESID 21 (R): -1.771 -0.024 1.771 1.285 0.416 0.686 RESID 22 (V): -7.083 0.289 2.085 -0.798 -0.375 0.465 RESID 23 (L): 1.458 0.080 0.366 -0.451 -0.851 0.147 RESID 24 (N): 2.281 0.227 1.135 -0.096 -0.495 0.650 RESID 25 (K): -1.997 0.046 -0.073 -0.587 -0.015 -0.231 RESID 26 (L): 2.646 -0.086 0.816 1.372 0.487 -0.478 RESID 27 (G): -0.472 ----- -1.582 -0.798 ----- -0.637 RESID 28 (G): -2.145 ----- 1.645 1.740 ----- 0.866 RESID 29 (V): -3.834 0.387 -1.238 0.721 2.690 0.646 RESID 30 (K): 3.092 0.419 -0.281 -1.736 1.810 -0.327 RESID 31 (Y): 1.210 0.920 -1.263 -0.689 1.310 0.033 RESID 32 (D): -2.545 0.636 0.837 -0.346 0.484 0.430 RESID 33 (I): 5.007 -0.147 -1.193 2.315 0.520 0.884 RESID 34 (D): 2.015 0.042 -0.144 -1.863 -0.683 0.746 RESID 35 (L): -1.802 0.185 ----- 0.349 -1.115 0.226 RESID 36 (P): ----- 0.097 -0.512 0.813 0.243 ----- RESID 37 (N): -3.485 0.180 -2.138 -0.289 -1.315 -0.356 RESID 38 (K): 2.492 -0.125 0.712 0.839 -0.213 0.191 RESID 39 (K): 1.811 0.974 0.728 0.450 1.110 0.762 RESID 40 (V): 1.720 0.309 -0.500 -0.957 0.423 0.869 RESID 41 (C): 0.510 0.633 1.610 -1.135 0.059 0.399 RESID 42 (I): -0.128 0.257 0.601 1.789 0.377 1.117 RESID 43 (E): 0.605 0.668 1.578 -0.389 0.583 1.106 RESID 44 (S): -0.312 0.081 -2.189 2.512 -0.583 0.160 RESID 45 (E): 0.647 0.570 0.436 -2.675 0.596 -0.045 RESID 46 (H): 3.158 0.065 0.664 1.094 2.046 0.403 RESID 47 (S): 0.912 0.305 0.375 -1.230 2.726 1.026 RESID 48 (M): -0.700 -1.034 3.543 3.201 -1.132 0.058 RESID 49 (D): -0.504 -0.315 2.680 2.029 0.226 0.173 RESID 50 (T): 3.518 0.220 1.211 2.112 0.071 -0.427 RESID 51 (L): 2.837 -0.528 -1.635 0.014 1.472 0.234 RESID 52 (L): 3.918 -0.351 -0.806 0.606 2.414 1.305 RESID 53 (A): -2.668 -0.053 1.075 -0.030 -0.104 0.130 RESID 54 (T): 1.794 -0.312 -1.045 1.902 -0.684 0.053 RESID 55 (L): -1.494 -0.215 0.430 0.475 1.169 -0.408 RESID 56 (K): 1.215 -0.155 -0.027 2.186 0.621 0.127 RESID 57 (K): 0.849 0.136 0.042 0.062 0.733 0.197 RESID 58 (T): -2.857 -0.100 0.172 1.100 1.459 -0.166 RESID 59 (G): -1.988 ----- -0.526 0.093 ----- -0.351 RESID 60 (A): -1.513 0.027 -0.507 -0.554 0.595 0.113 RESID 61 (T): -0.251 0.169 1.133 1.364 -0.409 0.034 RESID 62 (V): 5.806 0.940 -0.300 -0.191 0.535 0.475 RESID 63 (S): -3.539 0.144 0.444 0.056 0.528 0.516 RESID 64 (Y): -2.566 1.162 0.614 -0.588 1.094 0.712 RESID 65 (L): 1.458 0.363 0.004 -0.200 -0.018 0.669 RESID 66 (G): 2.677 ----- -0.238 0.363 ----- -0.752 RESID 67 (L): -1.069 -0.219 2.026 0.448 -0.984 -0.501 DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 64 Average Difference: 0.039 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 70 Average Difference: -0.141 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 65 Average Difference: -0.138 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 66 Average Difference: -0.282 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 60 Average Difference: -0.367 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 64 Average Difference: -0.232 +/- 0.494 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.285 -0.032 RESID 2 (P): C 174.299 174.299 175.860 -1.561 RESID 2 (P): CA 63.335 63.335 62.893 0.442 RESID 2 (P): CB 32.633 32.633 32.142 0.490 RESID 3 (K): N 121.020 121.020 120.924 0.096 RESID 3 (K): HA 4.934 4.934 4.546 0.388 RESID 3 (K): C 175.055 175.055 174.832 0.223 RESID 3 (K): CA 54.894 54.894 55.802 -0.908 RESID 3 (K): CB 34.382 34.382 34.702 -0.320 RESID 3 (K): H 8.038 8.038 7.944 0.094 RESID 4 (H): N 122.815 122.815 124.674 -1.859 RESID 4 (H): HA 4.959 4.959 5.108 -0.149 RESID 4 (H): C 174.771 174.771 174.008 0.763 RESID 4 (H): CA 56.042 56.042 53.846 2.196 RESID 4 (H): CB 35.244 35.244 33.287 1.957 RESID 4 (H): H 8.908 8.908 8.853 0.055 RESID 5 (E): N 122.404 122.404 125.982 -3.578 RESID 5 (E): HA 5.293 5.293 4.754 0.539 RESID 5 (E): C 174.389 174.389 174.912 -0.523 RESID 5 (E): CA 55.848 55.848 55.362 0.486 RESID 5 (E): CB 32.742 32.742 31.322 1.420 RESID 5 (E): H 8.951 8.951 8.729 0.222 RESID 6 (F): N 119.234 119.234 124.521 -5.287 RESID 6 (F): HA 5.185 5.185 5.025 0.160 RESID 6 (F): C 175.130 175.130 174.414 0.716 RESID 6 (F): CA 56.746 56.746 56.455 0.291 RESID 6 (F): CB 42.682 42.682 43.369 -0.687 RESID 6 (F): H 9.075 9.075 8.113 0.962 RESID 7 (S): N 118.028 118.028 119.489 -1.461 RESID 7 (S): HA 5.322 5.322 4.783 0.539 RESID 7 (S): C 174.651 174.651 172.530 2.121 RESID 7 (S): CA 56.636 56.636 57.921 -1.285 RESID 7 (S): CB 63.983 63.983 63.900 0.083 RESID 7 (S): H 9.346 9.346 8.826 0.520 RESID 8 (V): N 125.476 125.476 125.824 -0.348 RESID 8 (V): HA 4.683 4.683 4.731 -0.048 RESID 8 (V): C 174.360 174.360 174.127 0.233 RESID 8 (V): CA 61.020 61.020 59.697 1.323 RESID 8 (V): CB 35.221 35.221 34.542 0.679 RESID 8 (V): H 8.129 8.129 8.499 -0.370 RESID 9 (D): N 124.989 124.989 129.778 -4.789 RESID 9 (D): HA 4.696 4.696 4.745 -0.049 RESID 9 (D): C 175.278 175.278 175.408 -0.130 RESID 9 (D): CA 54.011 54.011 53.970 0.041 RESID 9 (D): CB 40.521 40.521 41.686 -1.165 RESID 9 (D): H 8.285 8.285 8.209 0.076 RESID 10 (M): N 125.927 125.927 124.536 1.391 RESID 10 (M): HA 4.712 4.712 4.471 0.241 RESID 10 (M): C 175.748 175.748 176.270 -0.522 RESID 10 (M): CA 54.825 54.825 56.156 -1.331 RESID 10 (M): CB 34.030 34.030 32.322 1.708 RESID 10 (M): H 8.096 8.096 8.447 -0.351 RESID 11 (T): N 116.339 116.339 117.835 -1.496 RESID 11 (T): HA 4.326 4.326 4.518 -0.192 RESID 11 (T): C 174.832 174.832 175.277 -0.445 RESID 11 (T): CA 63.908 63.908 62.658 1.250 RESID 11 (T): CB 69.529 69.529 69.588 -0.059 RESID 11 (T): H 8.886 8.886 8.678 0.208 RESID 12 (C): N 117.534 117.534 121.040 -3.506 RESID 12 (C): HA 4.795 4.795 4.731 0.064 RESID 12 (C): C 174.892 174.892 176.390 -1.498 RESID 12 (C): CA 57.615 57.615 58.383 -0.768 RESID 12 (C): CB 29.481 29.481 27.202 2.279 RESID 12 (C): H 8.183 8.183 8.186 -0.003 RESID 13 (G): N 110.516 110.516 111.282 -0.766 RESID 13 (G): C 175.328 175.328 176.317 -0.989 RESID 13 (G): CA 46.581 46.581 47.745 -1.164 RESID 13 (G): H 8.737 8.737 8.362 0.375 RESID 14 (G): N 110.521 110.521 108.774 1.747 RESID 14 (G): C 175.741 175.741 175.838 -0.097 RESID 14 (G): CA 46.006 46.006 46.840 -0.834 RESID 14 (G): H 8.677 8.677 8.447 0.230 RESID 15 (C): N 121.304 121.304 120.491 0.813 RESID 15 (C): HA 4.363 4.363 4.442 -0.079 RESID 15 (C): C 176.557 176.557 176.723 -0.166 RESID 15 (C): CA 61.356 61.356 60.585 0.771 RESID 15 (C): CB 28.522 28.522 27.467 1.055 RESID 15 (C): H 7.853 7.853 8.289 -0.436 RESID 16 (A): N 121.907 121.907 123.626 -1.719 RESID 16 (A): HA 4.022 4.022 4.111 -0.089 RESID 16 (A): C 180.089 180.089 179.166 0.923 RESID 16 (A): CA 55.794 55.794 54.887 0.907 RESID 16 (A): CB 18.282 18.282 18.107 0.175 RESID 16 (A): H 8.196 8.196 8.697 -0.501 RESID 17 (E): N 118.976 118.976 119.004 -0.028 RESID 17 (E): HA 4.065 4.065 3.997 0.068 RESID 17 (E): C 178.541 178.541 178.260 0.281 RESID 17 (E): CA 59.680 59.680 59.300 0.380 RESID 17 (E): CB 29.181 29.181 29.371 -0.190 RESID 17 (E): H 8.518 8.518 7.940 0.578 RESID 18 (A): N 122.909 122.909 121.209 1.700 RESID 18 (A): HA 4.089 4.089 4.142 -0.053 RESID 18 (A): C 179.665 179.665 179.969 -0.304 RESID 18 (A): CA 55.084 55.084 54.532 0.551 RESID 18 (A): CB 18.145 18.145 18.359 -0.214 RESID 18 (A): H 7.863 7.863 7.364 0.499 RESID 19 (V): N 118.050 118.050 119.173 -1.123 RESID 19 (V): HA 3.297 3.297 3.637 -0.340 RESID 19 (V): C 176.602 176.602 178.387 -1.785 RESID 19 (V): CA 66.301 66.301 65.997 0.304 RESID 19 (V): CB 31.471 31.471 31.156 0.315 RESID 19 (V): H 7.989 7.989 8.079 -0.090 RESID 20 (S): N 113.425 113.425 115.711 -2.286 RESID 20 (S): HA 4.086 4.086 4.122 -0.036 RESID 20 (S): C 175.600 175.600 176.439 -0.839 RESID 20 (S): CA 62.064 62.064 61.406 0.658 RESID 20 (S): CB 62.443 62.443 62.504 -0.061 RESID 20 (S): H 7.808 7.808 7.949 -0.141 RESID 21 (R): N 119.858 119.858 121.914 -2.056 RESID 21 (R): HA 4.004 4.004 3.941 0.063 RESID 21 (R): C 180.231 180.231 178.230 2.001 RESID 21 (R): CA 60.070 60.070 59.073 0.997 RESID 21 (R): CB 30.476 30.476 29.939 0.537 RESID 21 (R): H 8.086 8.086 7.480 0.606 RESID 22 (V): N 112.224 112.224 119.515 -7.291 RESID 22 (V): HA 4.022 4.022 3.712 0.310 RESID 22 (V): C 179.211 179.211 177.457 1.754 RESID 22 (V): CA 64.946 64.946 65.080 -0.134 RESID 22 (V): CB 30.663 30.663 30.872 -0.208 RESID 22 (V): H 7.943 7.943 7.732 0.211 RESID 23 (L): N 122.146 122.146 121.904 0.242 RESID 23 (L): HA 3.986 3.986 4.013 -0.027 RESID 23 (L): C 178.347 178.347 178.387 -0.040 RESID 23 (L): CA 57.249 57.249 57.620 -0.371 RESID 23 (L): CB 40.850 40.850 41.566 -0.716 RESID 23 (L): H 7.692 7.692 8.145 -0.453 RESID 24 (N): N 118.578 118.578 116.785 1.793 RESID 24 (N): HA 4.529 4.529 4.352 0.177 RESID 24 (N): C 178.060 178.060 176.253 1.807 RESID 24 (N): CA 55.606 55.606 56.112 -0.506 RESID 24 (N): CB 37.192 37.192 38.496 -1.304 RESID 24 (N): H 8.683 8.683 7.847 0.836 RESID 25 (K): N 118.395 118.395 117.982 0.413 RESID 25 (K): HA 4.064 4.064 4.047 0.017 RESID 25 (K): C 177.770 177.770 178.642 -0.872 RESID 25 (K): CA 58.245 58.245 58.498 -0.253 RESID 25 (K): CB 32.186 32.186 32.253 -0.067 RESID 25 (K): H 7.469 7.469 7.225 0.244 RESID 26 (L): N 121.105 121.105 118.155 2.950 RESID 26 (L): HA 4.091 4.091 4.247 -0.156 RESID 26 (L): C 178.609 178.609 178.144 0.465 RESID 26 (L): CA 57.742 57.742 56.367 1.375 RESID 26 (L): CB 42.191 42.191 41.998 0.193 RESID 26 (L): H 7.209 7.209 7.730 -0.521 RESID 27 (G): N 104.036 104.036 102.776 1.260 RESID 27 (G): C 173.508 173.508 175.004 -1.496 RESID 27 (G): CA 44.233 44.233 45.019 -0.786 RESID 27 (G): H 7.691 7.691 8.041 -0.350 RESID 28 (G): N 106.538 106.538 109.107 -2.569 RESID 28 (G): C 175.737 175.737 174.250 1.487 RESID 28 (G): CA 47.618 47.618 46.117 1.501 RESID 28 (G): H 8.603 8.603 7.628 0.975 RESID 29 (V): N 112.116 112.116 113.859 -1.743 RESID 29 (V): HA 4.949 4.949 4.396 0.553 RESID 29 (V): C 174.487 174.487 175.096 -0.609 RESID 29 (V): CA 59.738 59.738 58.806 0.932 RESID 29 (V): CB 36.514 36.514 34.089 2.425 RESID 29 (V): H 7.974 7.974 7.168 0.806 RESID 30 (K): N 124.568 124.568 122.091 2.477 RESID 30 (K): HA 4.648 4.648 4.455 0.193 RESID 30 (K): C 174.964 174.964 175.466 -0.502 RESID 30 (K): CA 56.003 56.003 57.117 -1.113 RESID 30 (K): CB 34.639 34.639 33.302 1.337 RESID 30 (K): H 8.370 8.370 8.607 -0.237 RESID 31 (Y): N 121.504 121.504 120.169 1.335 RESID 31 (Y): HA 5.984 5.984 5.509 0.475 RESID 31 (Y): C 172.758 172.758 173.980 -1.222 RESID 31 (Y): CA 55.124 55.124 55.039 0.085 RESID 31 (Y): CB 42.781 42.781 42.135 0.646 RESID 31 (Y): H 8.531 8.531 8.300 0.231 RESID 32 (D): N 119.262 119.262 121.040 -1.778 RESID 32 (D): HA 4.992 4.992 4.687 0.305 RESID 32 (D): C 174.839 174.839 174.607 0.232 RESID 32 (D): CA 53.283 53.283 53.949 -0.666 RESID 32 (D): CB 44.851 44.851 44.488 0.363 RESID 32 (D): H 8.750 8.750 8.354 0.396 RESID 33 (I): N 124.951 124.951 119.475 5.476 RESID 33 (I): HA 4.359 4.359 4.566 -0.207 RESID 33 (I): C 173.855 173.855 175.025 -1.170 RESID 33 (I): CA 61.932 61.932 60.119 1.813 RESID 33 (I): CB 39.634 39.634 38.890 0.744 RESID 33 (I): H 9.001 9.001 8.347 0.654 RESID 34 (D): N 130.202 130.202 128.647 1.555 RESID 34 (D): HA 4.975 4.975 4.923 0.052 RESID 34 (D): C 175.761 175.761 175.957 -0.196 RESID 34 (D): CA 51.809 51.809 53.807 -1.998 RESID 34 (D): CB 41.241 41.241 41.336 -0.095 RESID 34 (D): H 9.033 9.033 8.310 0.723 RESID 35 (L): N 123.830 123.830 126.181 -2.351 RESID 35 (L): HA 4.310 4.310 4.289 0.021 RESID 35 (L): CA 59.862 59.862 59.597 0.265 RESID 35 (L): CB 39.352 39.352 40.552 -1.200 RESID 35 (L): H 8.888 8.888 8.564 0.324 RESID 36 (P): HA 4.296 4.296 4.229 0.067 RESID 36 (P): C 177.959 177.959 177.692 0.267 RESID 36 (P): CA 66.386 66.386 65.478 0.908 RESID 36 (P): CB 31.493 31.493 31.082 0.411 RESID 37 (N): N 110.308 110.308 112.075 -1.767 RESID 37 (N): HA 4.899 4.899 4.719 0.180 RESID 37 (N): C 172.880 172.880 174.501 -1.621 RESID 37 (N): CA 52.608 52.608 52.733 -0.125 RESID 37 (N): CB 38.545 38.545 39.693 -1.147 RESID 37 (N): H 7.255 7.255 7.582 -0.327 RESID 38 (K): N 119.648 119.648 117.468 2.180 RESID 38 (K): HA 3.832 3.832 3.924 -0.092 RESID 38 (K): C 175.375 175.375 174.780 0.595 RESID 38 (K): CA 58.228 58.228 57.375 0.853 RESID 38 (K): CB 29.452 29.452 29.647 -0.195 RESID 38 (K): H 8.328 8.328 7.953 0.375 RESID 39 (K): N 116.950 116.950 116.272 0.678 RESID 39 (K): HA 5.654 5.654 4.691 0.963 RESID 39 (K): C 174.797 174.797 174.474 0.323 RESID 39 (K): CA 54.904 54.904 54.517 0.387 RESID 39 (K): CB 37.619 37.619 37.124 0.495 RESID 39 (K): H 8.203 8.203 7.494 0.709 RESID 40 (V): N 121.279 121.279 119.889 1.390 RESID 40 (V): HA 4.974 4.974 4.882 0.092 RESID 40 (V): C 173.992 173.992 174.717 -0.725 RESID 40 (V): CA 60.691 60.691 61.352 -0.661 RESID 40 (V): CB 35.817 35.817 34.389 1.428 RESID 40 (V): H 9.115 9.115 8.102 1.013 RESID 41 (C): N 126.779 126.779 126.767 0.012 RESID 41 (C): HA 5.635 5.635 4.874 0.761 RESID 41 (C): C 174.839 174.839 173.727 1.112 RESID 41 (C): CA 56.971 56.971 58.531 -1.560 RESID 41 (C): CB 29.139 29.139 28.236 0.903 RESID 41 (C): H 8.767 8.767 8.363 0.404 RESID 42 (I): N 125.941 125.941 125.738 0.203 RESID 42 (I): HA 4.979 4.979 4.917 0.062 RESID 42 (I): C 174.113 174.113 173.341 0.772 RESID 42 (I): CA 61.229 61.229 59.098 2.131 RESID 42 (I): CB 42.439 42.439 42.161 0.278 RESID 42 (I): H 9.697 9.697 8.744 0.953 RESID 43 (E): N 130.488 130.488 128.807 1.681 RESID 43 (E): HA 5.456 5.456 4.830 0.626 RESID 43 (E): C 176.185 176.185 174.724 1.461 RESID 43 (E): CA 54.885 54.885 54.986 -0.101 RESID 43 (E): CB 32.026 32.026 30.950 1.076 RESID 43 (E): H 9.510 9.510 8.371 1.139 RESID 44 (S): N 119.391 119.391 118.368 1.023 RESID 44 (S): HA 4.868 4.868 4.614 0.254 RESID 44 (S): C 173.026 173.026 173.945 -0.919 RESID 44 (S): CA 59.104 59.104 56.056 3.047 RESID 44 (S): CB 66.159 66.159 65.959 0.200 RESID 44 (S): H 8.681 8.681 8.410 0.271 RESID 45 (E): N 121.420 121.420 122.117 -0.697 RESID 45 (E): HA 4.554 4.554 4.057 0.497 RESID 45 (E): C 177.473 177.473 177.464 0.009 RESID 45 (E): CA 56.207 56.207 58.603 -2.396 RESID 45 (E): CB 29.851 29.851 29.788 0.063 RESID 45 (E): H 9.026 9.026 8.607 0.419 RESID 46 (H): N 119.653 119.653 118.272 1.381 RESID 46 (H): HA 4.643 4.643 4.681 -0.038 RESID 46 (H): C 175.514 175.514 174.863 0.651 RESID 46 (H): CA 56.915 56.915 55.901 1.014 RESID 46 (H): CB 31.725 31.725 29.732 1.993 RESID 46 (H): H 8.423 8.423 7.470 0.953 RESID 47 (S): N 116.562 116.562 115.976 0.586 RESID 47 (S): HA 4.349 4.349 4.299 0.050 RESID 47 (S): C 174.638 174.638 173.368 1.270 RESID 47 (S): CA 57.438 57.438 58.500 -1.062 RESID 47 (S): CB 65.022 65.022 63.303 1.719 RESID 47 (S): H 9.093 9.093 8.099 0.994 RESID 48 (M): N 121.402 121.402 120.964 0.438 RESID 48 (M): HA 3.412 3.412 4.306 -0.894 RESID 48 (M): C 177.797 177.797 173.942 3.855 RESID 48 (M): CA 60.298 60.298 56.440 3.858 RESID 48 (M): CB 30.776 30.776 32.454 -1.678 RESID 48 (M): H 8.920 8.920 8.564 0.356 RESID 49 (D): N 116.251 116.251 117.598 -1.347 RESID 49 (D): HA 4.202 4.202 4.592 -0.390 RESID 49 (D): C 179.291 179.291 176.790 2.501 RESID 49 (D): CA 57.555 57.555 55.824 1.731 RESID 49 (D): CB 40.852 40.852 40.352 0.500 RESID 49 (D): H 8.345 8.345 8.117 0.228 RESID 50 (T): N 120.023 120.023 116.700 3.323 RESID 50 (T): HA 4.305 4.305 4.150 0.155 RESID 50 (T): C 177.416 177.416 176.070 1.346 RESID 50 (T): CA 66.392 66.392 64.323 2.069 RESID 50 (T): CB 68.452 68.452 68.486 -0.034 RESID 50 (T): H 8.019 8.019 8.473 -0.454 RESID 51 (L): N 124.562 124.562 120.086 4.476 RESID 51 (L): HA 3.508 3.508 3.917 -0.408 RESID 51 (L): C 177.386 177.386 178.494 -1.108 RESID 51 (L): CA 58.463 58.463 58.245 0.218 RESID 51 (L): CB 42.368 42.368 40.320 2.048 RESID 51 (L): H 8.043 8.043 8.000 0.043 RESID 52 (L): N 120.718 120.718 116.808 3.910 RESID 52 (L): HA 3.546 3.546 4.063 -0.517 RESID 52 (L): C 178.065 178.065 178.941 -0.876 RESID 52 (L): CA 58.471 58.471 58.082 0.389 RESID 52 (L): CB 42.701 42.701 40.338 2.363 RESID 52 (L): H 8.993 8.993 7.591 1.402 RESID 53 (A): N 118.641 118.641 121.541 -2.900 RESID 53 (A): HA 3.913 3.913 3.945 -0.032 RESID 53 (A): C 180.677 180.677 179.908 0.769 RESID 53 (A): CA 55.035 55.035 55.138 -0.103 RESID 53 (A): CB 18.169 18.169 18.007 0.162 RESID 53 (A): H 7.859 7.859 7.735 0.124 RESID 54 (T): N 114.407 114.407 115.599 -1.192 RESID 54 (T): HA 3.662 3.662 4.033 -0.371 RESID 54 (T): C 175.694 175.694 176.514 -0.820 RESID 54 (T): CA 67.449 67.449 67.052 0.397 RESID 54 (T): CB 68.226 68.226 69.004 -0.778 RESID 54 (T): H 7.688 7.688 7.508 0.180 RESID 55 (L): N 119.491 119.491 121.178 -1.687 RESID 55 (L): HA 3.802 3.802 4.085 -0.283 RESID 55 (L): C 179.660 179.660 178.683 0.977 RESID 55 (L): CA 57.851 57.851 57.474 0.377 RESID 55 (L): CB 43.007 43.007 41.605 1.402 RESID 55 (L): H 8.104 8.104 8.479 -0.375 RESID 56 (K): N 119.317 119.317 118.330 0.987 RESID 56 (K): HA 3.969 3.969 4.114 -0.145 RESID 56 (K): C 179.227 179.227 179.482 -0.255 RESID 56 (K): CA 59.776 59.776 58.741 1.035 RESID 56 (K): CB 32.222 32.222 32.176 0.046 RESID 56 (K): H 8.333 8.333 8.363 -0.030 RESID 57 (K): N 120.188 120.188 120.319 -0.131 RESID 57 (K): HA 4.162 4.162 4.070 0.092 RESID 57 (K): C 178.128 178.128 177.751 0.377 RESID 57 (K): CA 59.083 59.083 58.932 0.151 RESID 57 (K): CB 32.452 32.452 32.048 0.404 RESID 57 (K): H 7.646 7.646 7.600 0.046 RESID 58 (T): N 106.563 106.563 109.587 -3.024 RESID 58 (T): HA 4.277 4.277 4.370 -0.093 RESID 58 (T): C 175.933 175.933 174.720 1.213 RESID 58 (T): CA 63.742 63.742 62.270 1.472 RESID 58 (T): CB 71.108 71.108 69.609 1.499 RESID 58 (T): H 7.483 7.483 7.816 -0.333 RESID 59 (G): N 108.569 108.569 109.481 -0.912 RESID 59 (G): C 173.171 173.171 174.265 -1.094 RESID 59 (G): CA 44.991 44.991 45.181 -0.190 RESID 59 (G): H 7.774 7.774 7.918 -0.144 RESID 60 (A): N 122.420 122.420 123.641 -1.221 RESID 60 (A): HA 4.506 4.506 4.480 0.026 RESID 60 (A): C 177.155 177.155 176.986 0.169 RESID 60 (A): CA 51.055 51.055 51.630 -0.575 RESID 60 (A): CB 20.308 20.308 19.930 0.378 RESID 60 (A): H 7.524 7.524 7.316 0.208 RESID 61 (T): N 117.690 117.690 117.438 0.252 RESID 61 (T): HA 4.321 4.321 4.159 0.162 RESID 61 (T): C 174.635 174.635 173.841 0.794 RESID 61 (T): CA 63.922 63.922 63.717 0.205 RESID 61 (T): CB 68.904 68.904 69.386 -0.482 RESID 61 (T): H 8.491 8.491 8.289 0.202 RESID 62 (V): N 129.030 129.030 124.492 4.538 RESID 62 (V): HA 5.314 5.314 4.458 0.856 RESID 62 (V): C 174.947 174.947 175.375 -0.428 RESID 62 (V): CA 60.315 60.315 61.544 -1.229 RESID 62 (V): CB 35.664 35.664 34.764 0.900 RESID 62 (V): H 8.709 8.709 8.162 0.547 RESID 63 (S): N 119.588 119.588 122.895 -3.307 RESID 63 (S): HA 4.865 4.865 4.751 0.114 RESID 63 (S): C 173.019 173.019 172.233 0.786 RESID 63 (S): CA 57.347 57.347 56.713 0.634 RESID 63 (S): CB 65.605 65.605 65.400 0.205 RESID 63 (S): H 8.988 8.988 8.582 0.406 RESID 64 (Y): N 125.400 125.400 125.396 0.004 RESID 64 (Y): HA 4.579 4.579 3.626 0.953 RESID 64 (Y): C 175.523 175.523 174.468 1.055 RESID 64 (Y): CA 57.454 57.454 56.538 0.916 RESID 64 (Y): CB 39.022 39.022 38.489 0.533 RESID 64 (Y): H 9.391 9.391 8.543 0.848 RESID 65 (L): N 128.500 128.500 124.520 3.980 RESID 65 (L): HA 4.319 4.319 4.428 -0.109 RESID 65 (L): C 176.473 176.473 177.221 -0.748 RESID 65 (L): CA 54.677 54.677 55.161 -0.484 RESID 65 (L): CB 42.058 42.058 42.712 -0.654 RESID 65 (L): H 8.304 8.304 8.460 -0.156 RESID 66 (G): N 105.737 105.737 105.471 0.266 RESID 66 (G): C 171.330 171.330 172.354 -1.024 RESID 66 (G): CA 45.036 45.036 44.892 0.144 RESID 66 (G): H 5.977 5.977 7.919 -1.942 RESID 67 (L): N 120.133 120.133 121.089 -0.956 RESID 67 (L): HA 4.782 4.782 4.358 0.424 RESID 67 (L): C 177.339 177.339 176.682 0.657 RESID 67 (L): CA 54.376 54.376 54.737 -0.361 RESID 67 (L): CB 43.881 43.881 43.900 -0.019 RESID 67 (L): H 7.947 7.947 8.603 -0.656 N HA C CA CB H RESID 3 (K): 0.096 0.388 0.223 -0.908 -0.320 0.094 RESID 4 (H): -1.859 -0.149 0.763 2.196 1.957 0.055 RESID 5 (E): -3.578 0.539 -0.523 0.486 1.420 0.222 RESID 6 (F): -5.287 0.160 0.716 0.291 -0.687 0.962 RESID 7 (S): -1.461 0.539 2.121 -1.285 0.083 0.520 RESID 8 (V): -0.348 -0.048 0.233 1.323 0.679 -0.370 RESID 9 (D): -4.789 -0.049 -0.130 0.041 -1.165 0.076 RESID 10 (M): 1.391 0.241 -0.522 -1.331 1.708 -0.351 RESID 11 (T): -1.496 -0.192 -0.445 1.250 -0.059 0.208 RESID 12 (C): -3.506 0.064 -1.498 -0.768 2.279 -0.003 RESID 13 (G): -0.766 ----- -0.989 -1.164 ----- 0.375 RESID 14 (G): 1.747 ----- -0.097 -0.834 ----- 0.230 RESID 15 (C): 0.813 -0.079 -0.166 0.771 1.055 -0.436 RESID 16 (A): -1.719 -0.089 0.923 0.907 0.175 -0.501 RESID 17 (E): -0.028 0.068 0.281 0.380 -0.190 0.578 RESID 18 (A): 1.700 -0.053 -0.304 0.551 -0.214 0.499 RESID 19 (V): -1.123 -0.340 -1.785 0.304 0.315 -0.090 RESID 20 (S): -2.286 -0.036 -0.839 0.658 -0.061 -0.141 RESID 21 (R): -2.056 0.063 2.001 0.997 0.537 0.606 RESID 22 (V): -7.291 0.310 1.754 -0.134 -0.208 0.211 RESID 23 (L): 0.242 -0.027 -0.040 -0.371 -0.716 -0.453 RESID 24 (N): 1.793 0.177 1.807 -0.506 -1.304 0.836 RESID 25 (K): 0.413 0.017 -0.872 -0.253 -0.067 0.244 RESID 26 (L): 2.950 -0.156 0.465 1.375 0.193 -0.521 RESID 27 (G): 1.260 ----- -1.496 -0.786 ----- -0.350 RESID 28 (G): -2.569 ----- 1.487 1.501 ----- 0.975 RESID 29 (V): -1.743 0.553 -0.609 0.932 2.425 0.806 RESID 30 (K): 2.477 0.193 -0.502 -1.113 1.337 -0.237 RESID 31 (Y): 1.335 0.475 -1.222 0.085 0.646 0.231 RESID 32 (D): -1.778 0.305 0.232 -0.666 0.363 0.396 RESID 33 (I): 5.476 -0.207 -1.170 1.813 0.744 0.654 RESID 34 (D): 1.555 0.052 -0.196 -1.998 -0.095 0.723 RESID 35 (L): -2.351 0.021 ----- 0.265 -1.200 0.324 RESID 36 (P): ----- 0.067 0.267 0.908 0.411 ----- RESID 37 (N): -1.767 0.180 -1.621 -0.125 -1.147 -0.327 RESID 38 (K): 2.180 -0.092 0.595 0.853 -0.195 0.375 RESID 39 (K): 0.678 0.963 0.323 0.387 0.495 0.709 RESID 40 (V): 1.390 0.092 -0.725 -0.661 1.428 1.013 RESID 41 (C): 0.012 0.761 1.112 -1.560 0.903 0.404 RESID 42 (I): 0.203 0.062 0.772 2.131 0.278 0.953 RESID 43 (E): 1.681 0.626 1.461 -0.101 1.076 1.139 RESID 44 (S): 1.023 0.254 -0.919 3.047 0.200 0.271 RESID 45 (E): -0.697 0.497 0.009 -2.396 0.063 0.419 RESID 46 (H): 1.381 -0.038 0.651 1.014 1.993 0.953 RESID 47 (S): 0.586 0.050 1.270 -1.062 1.719 0.994 RESID 48 (M): 0.438 -0.894 3.855 3.858 -1.678 0.356 RESID 49 (D): -1.347 -0.390 2.501 1.731 0.500 0.228 RESID 50 (T): 3.323 0.155 1.346 2.069 -0.034 -0.454 RESID 51 (L): 4.476 -0.408 -1.108 0.218 2.048 0.043 RESID 52 (L): 3.910 -0.517 -0.876 0.389 2.363 1.402 RESID 53 (A): -2.900 -0.032 0.769 -0.103 0.162 0.124 RESID 54 (T): -1.192 -0.371 -0.820 0.397 -0.778 0.180 RESID 55 (L): -1.687 -0.283 0.977 0.377 1.402 -0.375 RESID 56 (K): 0.987 -0.145 -0.255 1.035 0.046 -0.030 RESID 57 (K): -0.131 0.092 0.377 0.151 0.404 0.046 RESID 58 (T): -3.024 -0.093 1.213 1.472 1.499 -0.333 RESID 59 (G): -0.912 ----- -1.094 -0.190 ----- -0.144 RESID 60 (A): -1.221 0.026 0.169 -0.575 0.378 0.208 RESID 61 (T): 0.252 0.162 0.794 0.205 -0.482 0.202 RESID 62 (V): 4.538 0.856 -0.428 -1.229 0.900 0.547 RESID 63 (S): -3.307 0.114 0.786 0.634 0.205 0.406 RESID 64 (Y): 0.004 0.953 1.055 0.916 0.533 0.848 RESID 65 (L): 3.980 -0.109 -0.748 -0.484 -0.654 -0.156 RESID 66 (G): 0.266 ----- -1.024 0.144 ----- -1.942 RESID 67 (L): -0.956 0.424 0.657 -0.361 -0.019 -0.656 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 64 Average Difference: 0.166 +/- 2.421 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 70 Average Difference: -0.107 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 65 Average Difference: -0.144 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 66 Average Difference: -0.266 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 60 Average Difference: -0.402 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 64 Average Difference: -0.215 +/- 0.549 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.430 -0.177 RESID 2 (P): C 174.299 174.299 175.579 -1.280 RESID 2 (P): CA 63.335 63.335 62.949 0.386 RESID 2 (P): CB 32.633 32.633 31.957 0.676 RESID 3 (K): N 121.020 121.020 121.462 -0.442 RESID 3 (K): HA 4.934 4.934 4.425 0.509 RESID 3 (K): C 175.055 175.055 175.402 -0.347 RESID 3 (K): CA 54.894 54.894 55.953 -1.059 RESID 3 (K): CB 34.382 34.382 34.299 0.083 RESID 3 (K): H 8.038 8.038 8.166 -0.128 RESID 4 (H): N 122.815 122.815 122.639 0.176 RESID 4 (H): HA 4.959 4.959 5.014 -0.055 RESID 4 (H): C 174.771 174.771 173.760 1.011 RESID 4 (H): CA 56.042 56.042 54.535 1.507 RESID 4 (H): CB 35.244 35.244 33.106 2.138 RESID 4 (H): H 8.908 8.908 8.609 0.299 RESID 5 (E): N 122.404 122.404 126.459 -4.055 RESID 5 (E): HA 5.293 5.293 4.718 0.575 RESID 5 (E): C 174.389 174.389 174.974 -0.585 RESID 5 (E): CA 55.848 55.848 55.842 0.006 RESID 5 (E): CB 32.742 32.742 32.021 0.721 RESID 5 (E): H 8.951 8.951 8.676 0.275 RESID 6 (F): N 119.234 119.234 124.354 -5.120 RESID 6 (F): HA 5.185 5.185 5.076 0.109 RESID 6 (F): C 175.130 175.130 174.026 1.104 RESID 6 (F): CA 56.746 56.746 56.335 0.411 RESID 6 (F): CB 42.682 42.682 43.831 -1.149 RESID 6 (F): H 9.075 9.075 9.177 -0.102 RESID 7 (S): N 118.028 118.028 119.704 -1.676 RESID 7 (S): HA 5.322 5.322 4.835 0.487 RESID 7 (S): C 174.651 174.651 172.766 1.885 RESID 7 (S): CA 56.636 56.636 57.389 -0.753 RESID 7 (S): CB 63.983 63.983 63.740 0.242 RESID 7 (S): H 9.346 9.346 9.005 0.341 RESID 8 (V): N 125.476 125.476 125.580 -0.104 RESID 8 (V): HA 4.683 4.683 4.943 -0.260 RESID 8 (V): C 174.360 174.360 174.366 -0.006 RESID 8 (V): CA 61.020 61.020 59.998 1.022 RESID 8 (V): CB 35.221 35.221 34.553 0.668 RESID 8 (V): H 8.129 8.129 8.370 -0.241 RESID 9 (D): N 124.989 124.989 130.282 -5.293 RESID 9 (D): HA 4.696 4.696 4.696 0.000 RESID 9 (D): C 175.278 175.278 175.595 -0.317 RESID 9 (D): CA 54.011 54.011 54.884 -0.873 RESID 9 (D): CB 40.521 40.521 42.076 -1.555 RESID 9 (D): H 8.285 8.285 8.113 0.172 RESID 10 (M): N 125.927 125.927 123.866 2.061 RESID 10 (M): HA 4.712 4.712 4.446 0.266 RESID 10 (M): C 175.748 175.748 176.508 -0.760 RESID 10 (M): CA 54.825 54.825 57.202 -2.377 RESID 10 (M): CB 34.030 34.030 32.842 1.188 RESID 10 (M): H 8.096 8.096 8.709 -0.613 RESID 11 (T): N 116.339 116.339 116.951 -0.612 RESID 11 (T): HA 4.326 4.326 4.419 -0.093 RESID 11 (T): C 174.832 174.832 175.274 -0.442 RESID 11 (T): CA 63.908 63.908 62.857 1.051 RESID 11 (T): CB 69.529 69.529 69.379 0.150 RESID 11 (T): H 8.886 8.886 8.711 0.175 RESID 12 (C): N 117.534 117.534 122.111 -4.577 RESID 12 (C): HA 4.795 4.795 4.756 0.039 RESID 12 (C): C 174.892 174.892 177.006 -2.114 RESID 12 (C): CA 57.615 57.615 57.509 0.106 RESID 12 (C): CB 29.481 29.481 27.649 1.832 RESID 12 (C): H 8.183 8.183 8.115 0.068 RESID 13 (G): N 110.516 110.516 111.354 -0.838 RESID 13 (G): C 175.328 175.328 176.255 -0.927 RESID 13 (G): CA 46.581 46.581 47.794 -1.213 RESID 13 (G): H 8.737 8.737 8.373 0.364 RESID 14 (G): N 110.521 110.521 108.463 2.058 RESID 14 (G): C 175.741 175.741 175.807 -0.066 RESID 14 (G): CA 46.006 46.006 46.884 -0.878 RESID 14 (G): H 8.677 8.677 8.341 0.336 RESID 15 (C): N 121.304 121.304 120.406 0.898 RESID 15 (C): HA 4.363 4.363 4.493 -0.130 RESID 15 (C): C 176.557 176.557 176.532 0.025 RESID 15 (C): CA 61.356 61.356 59.549 1.807 RESID 15 (C): CB 28.522 28.522 26.891 1.631 RESID 15 (C): H 7.853 7.853 8.321 -0.468 RESID 16 (A): N 121.907 121.907 122.565 -0.658 RESID 16 (A): HA 4.022 4.022 4.103 -0.081 RESID 16 (A): C 180.089 180.089 179.059 1.030 RESID 16 (A): CA 55.794 55.794 55.049 0.745 RESID 16 (A): CB 18.282 18.282 18.083 0.199 RESID 16 (A): H 8.196 8.196 8.626 -0.430 RESID 17 (E): N 118.976 118.976 119.208 -0.232 RESID 17 (E): HA 4.065 4.065 4.071 -0.006 RESID 17 (E): C 178.541 178.541 178.902 -0.361 RESID 17 (E): CA 59.680 59.680 59.263 0.417 RESID 17 (E): CB 29.181 29.181 29.468 -0.287 RESID 17 (E): H 8.518 8.518 7.875 0.643 RESID 18 (A): N 122.909 122.909 122.581 0.328 RESID 18 (A): HA 4.089 4.089 4.209 -0.120 RESID 18 (A): C 179.665 179.665 179.597 0.068 RESID 18 (A): CA 55.084 55.084 54.592 0.492 RESID 18 (A): CB 18.145 18.145 18.368 -0.223 RESID 18 (A): H 7.863 7.863 7.662 0.201 RESID 19 (V): N 118.050 118.050 118.654 -0.604 RESID 19 (V): HA 3.297 3.297 3.487 -0.190 RESID 19 (V): C 176.602 176.602 177.870 -1.268 RESID 19 (V): CA 66.301 66.301 66.153 0.148 RESID 19 (V): CB 31.471 31.471 31.680 -0.209 RESID 19 (V): H 7.989 7.989 7.965 0.024 RESID 20 (S): N 113.425 113.425 115.175 -1.750 RESID 20 (S): HA 4.086 4.086 4.220 -0.134 RESID 20 (S): C 175.600 175.600 176.856 -1.256 RESID 20 (S): CA 62.064 62.064 61.942 0.122 RESID 20 (S): CB 62.443 62.443 62.788 -0.345 RESID 20 (S): H 7.808 7.808 7.896 -0.088 RESID 21 (R): N 119.858 119.858 122.220 -2.362 RESID 21 (R): HA 4.004 4.004 3.959 0.045 RESID 21 (R): C 180.231 180.231 178.298 1.933 RESID 21 (R): CA 60.070 60.070 59.025 1.045 RESID 21 (R): CB 30.476 30.476 29.922 0.554 RESID 21 (R): H 8.086 8.086 7.400 0.686 RESID 22 (V): N 112.224 112.224 119.188 -6.964 RESID 22 (V): HA 4.022 4.022 3.711 0.311 RESID 22 (V): C 179.211 179.211 177.426 1.785 RESID 22 (V): CA 64.946 64.946 65.439 -0.493 RESID 22 (V): CB 30.663 30.663 30.823 -0.160 RESID 22 (V): H 7.943 7.943 7.476 0.467 RESID 23 (L): N 122.146 122.146 121.936 0.210 RESID 23 (L): HA 3.986 3.986 4.041 -0.055 RESID 23 (L): C 178.347 178.347 178.105 0.242 RESID 23 (L): CA 57.249 57.249 57.575 -0.326 RESID 23 (L): CB 40.850 40.850 41.341 -0.491 RESID 23 (L): H 7.692 7.692 7.847 -0.155 RESID 24 (N): N 118.578 118.578 116.709 1.869 RESID 24 (N): HA 4.529 4.529 4.318 0.211 RESID 24 (N): C 178.060 178.060 176.375 1.685 RESID 24 (N): CA 55.606 55.606 55.642 -0.036 RESID 24 (N): CB 37.192 37.192 37.668 -0.476 RESID 24 (N): H 8.683 8.683 7.935 0.748 RESID 25 (K): N 118.395 118.395 118.090 0.305 RESID 25 (K): HA 4.064 4.064 4.058 0.006 RESID 25 (K): C 177.770 177.770 178.499 -0.729 RESID 25 (K): CA 58.245 58.245 57.797 0.448 RESID 25 (K): CB 32.186 32.186 32.235 -0.049 RESID 25 (K): H 7.469 7.469 7.483 -0.014 RESID 26 (L): N 121.105 121.105 118.523 2.582 RESID 26 (L): HA 4.091 4.091 4.219 -0.128 RESID 26 (L): C 178.609 178.609 178.203 0.406 RESID 26 (L): CA 57.742 57.742 56.420 1.321 RESID 26 (L): CB 42.191 42.191 42.074 0.117 RESID 26 (L): H 7.209 7.209 7.551 -0.342 RESID 27 (G): N 104.036 104.036 104.599 -0.563 RESID 27 (G): C 173.508 173.508 175.124 -1.616 RESID 27 (G): CA 44.233 44.233 45.018 -0.785 RESID 27 (G): H 7.691 7.691 8.382 -0.691 RESID 28 (G): N 106.538 106.538 109.146 -2.608 RESID 28 (G): C 175.737 175.737 174.079 1.658 RESID 28 (G): CA 47.618 47.618 45.830 1.788 RESID 28 (G): H 8.603 8.603 7.678 0.925 RESID 29 (V): N 112.116 112.116 115.133 -3.017 RESID 29 (V): HA 4.949 4.949 4.549 0.400 RESID 29 (V): C 174.487 174.487 175.326 -0.839 RESID 29 (V): CA 59.738 59.738 59.569 0.169 RESID 29 (V): CB 36.514 36.514 34.233 2.281 RESID 29 (V): H 7.974 7.974 7.445 0.529 RESID 30 (K): N 124.568 124.568 121.909 2.659 RESID 30 (K): HA 4.648 4.648 4.374 0.274 RESID 30 (K): C 174.964 174.964 175.491 -0.527 RESID 30 (K): CA 56.003 56.003 57.464 -1.461 RESID 30 (K): CB 34.639 34.639 32.789 1.850 RESID 30 (K): H 8.370 8.370 8.656 -0.286 RESID 31 (Y): N 121.504 121.504 120.372 1.132 RESID 31 (Y): HA 5.984 5.984 4.915 1.069 RESID 31 (Y): C 172.758 172.758 173.329 -0.571 RESID 31 (Y): CA 55.124 55.124 54.530 0.594 RESID 31 (Y): CB 42.781 42.781 41.542 1.239 RESID 31 (Y): H 8.531 8.531 8.439 0.092 RESID 32 (D): N 119.262 119.262 119.969 -0.707 RESID 32 (D): HA 4.992 4.992 4.298 0.694 RESID 32 (D): C 174.839 174.839 173.711 1.128 RESID 32 (D): CA 53.283 53.283 53.203 0.080 RESID 32 (D): CB 44.851 44.851 44.150 0.701 RESID 32 (D): H 8.750 8.750 8.241 0.509 RESID 33 (I): N 124.951 124.951 120.651 4.300 RESID 33 (I): HA 4.359 4.359 4.328 0.031 RESID 33 (I): C 173.855 173.855 175.197 -1.342 RESID 33 (I): CA 61.932 61.932 60.467 1.465 RESID 33 (I): CB 39.634 39.634 39.275 0.359 RESID 33 (I): H 9.001 9.001 8.234 0.767 RESID 34 (D): N 130.202 130.202 128.858 1.344 RESID 34 (D): HA 4.975 4.975 4.934 0.041 RESID 34 (D): C 175.761 175.761 175.881 -0.120 RESID 34 (D): CA 51.809 51.809 53.564 -1.755 RESID 34 (D): CB 41.241 41.241 42.351 -1.110 RESID 34 (D): H 9.033 9.033 8.174 0.859 RESID 35 (L): N 123.830 123.830 126.722 -2.892 RESID 35 (L): HA 4.310 4.310 4.283 0.027 RESID 35 (L): CA 59.862 59.862 59.489 0.373 RESID 35 (L): CB 39.352 39.352 40.333 -0.981 RESID 35 (L): H 8.888 8.888 8.742 0.146 RESID 36 (P): HA 4.296 4.296 4.226 0.070 RESID 36 (P): C 177.959 177.959 177.388 0.571 RESID 36 (P): CA 66.386 66.386 65.455 0.931 RESID 36 (P): CB 31.493 31.493 30.987 0.506 RESID 37 (N): N 110.308 110.308 112.677 -2.369 RESID 37 (N): HA 4.899 4.899 4.755 0.144 RESID 37 (N): C 172.880 172.880 174.202 -1.322 RESID 37 (N): CA 52.608 52.608 52.922 -0.314 RESID 37 (N): CB 38.545 38.545 39.589 -1.044 RESID 37 (N): H 7.255 7.255 7.670 -0.415 RESID 38 (K): N 119.648 119.648 117.268 2.380 RESID 38 (K): HA 3.832 3.832 3.893 -0.061 RESID 38 (K): C 175.375 175.375 174.967 0.408 RESID 38 (K): CA 58.228 58.228 57.346 0.882 RESID 38 (K): CB 29.452 29.452 29.478 -0.026 RESID 38 (K): H 8.328 8.328 8.093 0.235 RESID 39 (K): N 116.950 116.950 115.840 1.110 RESID 39 (K): HA 5.654 5.654 4.680 0.974 RESID 39 (K): C 174.797 174.797 174.232 0.565 RESID 39 (K): CA 54.904 54.904 54.966 -0.062 RESID 39 (K): CB 37.619 37.619 37.583 0.036 RESID 39 (K): H 8.203 8.203 7.533 0.670 RESID 40 (V): N 121.279 121.279 119.306 1.973 RESID 40 (V): HA 4.974 4.974 4.641 0.333 RESID 40 (V): C 173.992 173.992 174.220 -0.228 RESID 40 (V): CA 60.691 60.691 60.656 0.035 RESID 40 (V): CB 35.817 35.817 34.518 1.299 RESID 40 (V): H 9.115 9.115 8.701 0.414 RESID 41 (C): N 126.779 126.779 127.729 -0.950 RESID 41 (C): HA 5.635 5.635 5.264 0.371 RESID 41 (C): C 174.839 174.839 173.126 1.713 RESID 41 (C): CA 56.971 56.971 57.350 -0.379 RESID 41 (C): CB 29.139 29.139 29.317 -0.178 RESID 41 (C): H 8.767 8.767 9.050 -0.283 RESID 42 (I): N 125.941 125.941 127.569 -1.628 RESID 42 (I): HA 4.979 4.979 4.780 0.199 RESID 42 (I): C 174.113 174.113 173.269 0.844 RESID 42 (I): CA 61.229 61.229 59.414 1.815 RESID 42 (I): CB 42.439 42.439 42.195 0.244 RESID 42 (I): H 9.697 9.697 8.896 0.801 RESID 43 (E): N 130.488 130.488 129.557 0.931 RESID 43 (E): HA 5.456 5.456 4.670 0.786 RESID 43 (E): C 176.185 176.185 174.510 1.675 RESID 43 (E): CA 54.885 54.885 55.352 -0.467 RESID 43 (E): CB 32.026 32.026 31.668 0.358 RESID 43 (E): H 9.510 9.510 8.574 0.936 RESID 44 (S): N 119.391 119.391 119.541 -0.150 RESID 44 (S): HA 4.868 4.868 4.675 0.193 RESID 44 (S): C 173.026 173.026 173.903 -0.877 RESID 44 (S): CA 59.104 59.104 57.300 1.804 RESID 44 (S): CB 66.159 66.159 66.274 -0.115 RESID 44 (S): H 8.681 8.681 8.626 0.055 RESID 45 (E): N 121.420 121.420 121.730 -0.310 RESID 45 (E): HA 4.554 4.554 4.012 0.542 RESID 45 (E): C 177.473 177.473 177.048 0.425 RESID 45 (E): CA 56.207 56.207 58.616 -2.409 RESID 45 (E): CB 29.851 29.851 29.477 0.373 RESID 45 (E): H 9.026 9.026 8.738 0.288 RESID 46 (H): N 119.653 119.653 119.059 0.594 RESID 46 (H): HA 4.643 4.643 4.508 0.135 RESID 46 (H): C 175.514 175.514 175.089 0.425 RESID 46 (H): CA 56.915 56.915 58.063 -1.148 RESID 46 (H): CB 31.725 31.725 29.689 2.036 RESID 46 (H): H 8.423 8.423 8.211 0.212 RESID 47 (S): N 116.562 116.562 115.380 1.182 RESID 47 (S): HA 4.349 4.349 4.325 0.024 RESID 47 (S): C 174.638 174.638 174.024 0.614 RESID 47 (S): CA 57.438 57.438 58.693 -1.255 RESID 47 (S): CB 65.022 65.022 62.300 2.723 RESID 47 (S): H 9.093 9.093 8.650 0.443 RESID 48 (M): N 121.402 121.402 121.624 -0.222 RESID 48 (M): HA 3.412 3.412 4.301 -0.889 RESID 48 (M): C 177.797 177.797 174.220 3.577 RESID 48 (M): CA 60.298 60.298 56.241 4.057 RESID 48 (M): CB 30.776 30.776 32.592 -1.816 RESID 48 (M): H 8.920 8.920 8.512 0.408 RESID 49 (D): N 116.251 116.251 116.511 -0.260 RESID 49 (D): HA 4.202 4.202 4.598 -0.396 RESID 49 (D): C 179.291 179.291 176.638 2.653 RESID 49 (D): CA 57.555 57.555 55.714 1.841 RESID 49 (D): CB 40.852 40.852 40.388 0.464 RESID 49 (D): H 8.345 8.345 8.018 0.327 RESID 50 (T): N 120.023 120.023 115.894 4.129 RESID 50 (T): HA 4.305 4.305 4.137 0.168 RESID 50 (T): C 177.416 177.416 176.126 1.290 RESID 50 (T): CA 66.392 66.392 64.676 1.716 RESID 50 (T): CB 68.452 68.452 68.701 -0.249 RESID 50 (T): H 8.019 8.019 8.208 -0.189 RESID 51 (L): N 124.562 124.562 120.756 3.806 RESID 51 (L): HA 3.508 3.508 3.965 -0.457 RESID 51 (L): C 177.386 177.386 178.865 -1.479 RESID 51 (L): CA 58.463 58.463 58.230 0.233 RESID 51 (L): CB 42.368 42.368 39.977 2.391 RESID 51 (L): H 8.043 8.043 7.645 0.398 RESID 52 (L): N 120.718 120.718 116.380 4.338 RESID 52 (L): HA 3.546 3.546 4.047 -0.501 RESID 52 (L): C 178.065 178.065 178.786 -0.721 RESID 52 (L): CA 58.471 58.471 57.851 0.620 RESID 52 (L): CB 42.701 42.701 40.417 2.284 RESID 52 (L): H 8.993 8.993 7.673 1.320 RESID 53 (A): N 118.641 118.641 121.658 -3.017 RESID 53 (A): HA 3.913 3.913 3.950 -0.037 RESID 53 (A): C 180.677 180.677 179.777 0.900 RESID 53 (A): CA 55.035 55.035 55.163 -0.129 RESID 53 (A): CB 18.169 18.169 18.094 0.075 RESID 53 (A): H 7.859 7.859 7.700 0.159 RESID 54 (T): N 114.407 114.407 115.047 -0.640 RESID 54 (T): HA 3.662 3.662 3.969 -0.306 RESID 54 (T): C 175.694 175.694 176.653 -0.959 RESID 54 (T): CA 67.449 67.449 66.299 1.149 RESID 54 (T): CB 68.226 68.226 68.800 -0.574 RESID 54 (T): H 7.688 7.688 7.554 0.134 RESID 55 (L): N 119.491 119.491 121.090 -1.599 RESID 55 (L): HA 3.802 3.802 4.008 -0.206 RESID 55 (L): C 179.660 179.660 178.733 0.927 RESID 55 (L): CA 57.851 57.851 57.677 0.174 RESID 55 (L): CB 43.007 43.007 41.909 1.098 RESID 55 (L): H 8.104 8.104 8.186 -0.082 RESID 56 (K): N 119.317 119.317 117.839 1.478 RESID 56 (K): HA 3.969 3.969 4.099 -0.130 RESID 56 (K): C 179.227 179.227 179.339 -0.112 RESID 56 (K): CA 59.776 59.776 58.586 1.190 RESID 56 (K): CB 32.222 32.222 32.191 0.032 RESID 56 (K): H 8.333 8.333 8.393 -0.060 RESID 57 (K): N 120.188 120.188 119.280 0.908 RESID 57 (K): HA 4.162 4.162 4.026 0.136 RESID 57 (K): C 178.128 178.128 178.187 -0.059 RESID 57 (K): CA 59.083 59.083 59.179 -0.096 RESID 57 (K): CB 32.452 32.452 31.936 0.516 RESID 57 (K): H 7.646 7.646 7.543 0.103 RESID 58 (T): N 106.563 106.563 108.839 -2.276 RESID 58 (T): HA 4.277 4.277 4.403 -0.126 RESID 58 (T): C 175.933 175.933 175.657 0.276 RESID 58 (T): CA 63.742 63.742 62.438 1.304 RESID 58 (T): CB 71.108 71.108 69.734 1.374 RESID 58 (T): H 7.483 7.483 7.757 -0.274 RESID 59 (G): N 108.569 108.569 110.236 -1.667 RESID 59 (G): C 173.171 173.171 174.022 -0.851 RESID 59 (G): CA 44.991 44.991 44.883 0.108 RESID 59 (G): H 7.774 7.774 8.008 -0.234 RESID 60 (A): N 122.420 122.420 122.534 -0.114 RESID 60 (A): HA 4.506 4.506 4.372 0.134 RESID 60 (A): C 177.155 177.155 177.791 -0.636 RESID 60 (A): CA 51.055 51.055 51.725 -0.670 RESID 60 (A): CB 20.308 20.308 20.079 0.229 RESID 60 (A): H 7.524 7.524 7.460 0.064 RESID 61 (T): N 117.690 117.690 117.558 0.132 RESID 61 (T): HA 4.321 4.321 4.185 0.136 RESID 61 (T): C 174.635 174.635 173.708 0.927 RESID 61 (T): CA 63.922 63.922 63.290 0.632 RESID 61 (T): CB 68.904 68.904 68.983 -0.079 RESID 61 (T): H 8.491 8.491 8.476 0.015 RESID 62 (V): N 129.030 129.030 125.749 3.281 RESID 62 (V): HA 5.314 5.314 4.281 1.033 RESID 62 (V): C 174.947 174.947 175.101 -0.154 RESID 62 (V): CA 60.315 60.315 61.713 -1.398 RESID 62 (V): CB 35.664 35.664 33.401 2.263 RESID 62 (V): H 8.709 8.709 8.324 0.385 RESID 63 (S): N 119.588 119.588 123.137 -3.549 RESID 63 (S): HA 4.865 4.865 4.691 0.174 RESID 63 (S): C 173.019 173.019 172.160 0.859 RESID 63 (S): CA 57.347 57.347 56.746 0.601 RESID 63 (S): CB 65.605 65.605 65.137 0.468 RESID 63 (S): H 8.988 8.988 8.502 0.486 RESID 64 (Y): N 125.400 125.400 125.451 -0.051 RESID 64 (Y): HA 4.579 4.579 3.317 1.262 RESID 64 (Y): C 175.523 175.523 174.024 1.499 RESID 64 (Y): CA 57.454 57.454 56.231 1.223 RESID 64 (Y): CB 39.022 39.022 38.443 0.579 RESID 64 (Y): H 9.391 9.391 8.537 0.854 RESID 65 (L): N 128.500 128.500 127.370 1.130 RESID 65 (L): HA 4.319 4.319 4.132 0.187 RESID 65 (L): C 176.473 176.473 177.490 -1.017 RESID 65 (L): CA 54.677 54.677 55.478 -0.801 RESID 65 (L): CB 42.058 42.058 42.748 -0.690 RESID 65 (L): H 8.304 8.304 8.269 0.035 RESID 66 (G): N 105.737 105.737 105.693 0.044 RESID 66 (G): C 171.330 171.330 172.338 -1.008 RESID 66 (G): CA 45.036 45.036 44.532 0.504 RESID 66 (G): H 5.977 5.977 7.847 -1.870 RESID 67 (L): N 120.133 120.133 120.809 -0.676 RESID 67 (L): HA 4.782 4.782 4.537 0.245 RESID 67 (L): C 177.339 177.339 177.726 -0.387 RESID 67 (L): CA 54.376 54.376 54.189 0.187 RESID 67 (L): CB 43.881 43.881 42.709 1.172 RESID 67 (L): H 7.947 7.947 8.476 -0.529 N HA C CA CB H RESID 3 (K): -0.442 0.509 -0.347 -1.059 0.083 -0.128 RESID 4 (H): 0.176 -0.055 1.011 1.507 2.138 0.299 RESID 5 (E): -4.055 0.575 -0.585 0.006 0.721 0.275 RESID 6 (F): -5.120 0.109 1.104 0.411 -1.149 -0.102 RESID 7 (S): -1.676 0.487 1.885 -0.753 0.242 0.341 RESID 8 (V): -0.104 -0.260 -0.006 1.022 0.668 -0.241 RESID 9 (D): -5.293 0.000 -0.317 -0.873 -1.555 0.172 RESID 10 (M): 2.061 0.266 -0.760 -2.377 1.188 -0.613 RESID 11 (T): -0.612 -0.093 -0.442 1.051 0.150 0.175 RESID 12 (C): -4.577 0.039 -2.114 0.106 1.832 0.068 RESID 13 (G): -0.838 ----- -0.927 -1.213 ----- 0.364 RESID 14 (G): 2.058 ----- -0.066 -0.878 ----- 0.336 RESID 15 (C): 0.898 -0.130 0.025 1.807 1.631 -0.468 RESID 16 (A): -0.658 -0.081 1.030 0.745 0.199 -0.430 RESID 17 (E): -0.232 -0.006 -0.361 0.417 -0.287 0.643 RESID 18 (A): 0.328 -0.120 0.068 0.492 -0.223 0.201 RESID 19 (V): -0.604 -0.190 -1.268 0.148 -0.209 0.024 RESID 20 (S): -1.750 -0.134 -1.256 0.122 -0.345 -0.088 RESID 21 (R): -2.362 0.045 1.933 1.045 0.554 0.686 RESID 22 (V): -6.964 0.311 1.785 -0.493 -0.160 0.467 RESID 23 (L): 0.210 -0.055 0.242 -0.326 -0.491 -0.155 RESID 24 (N): 1.869 0.211 1.685 -0.036 -0.476 0.748 RESID 25 (K): 0.305 0.006 -0.729 0.448 -0.049 -0.014 RESID 26 (L): 2.582 -0.128 0.406 1.321 0.117 -0.342 RESID 27 (G): -0.563 ----- -1.616 -0.785 ----- -0.691 RESID 28 (G): -2.608 ----- 1.658 1.788 ----- 0.925 RESID 29 (V): -3.017 0.400 -0.839 0.169 2.281 0.529 RESID 30 (K): 2.659 0.274 -0.527 -1.461 1.850 -0.286 RESID 31 (Y): 1.132 1.069 -0.571 0.594 1.239 0.092 RESID 32 (D): -0.707 0.694 1.128 0.080 0.701 0.509 RESID 33 (I): 4.300 0.031 -1.342 1.465 0.359 0.767 RESID 34 (D): 1.344 0.041 -0.120 -1.755 -1.110 0.859 RESID 35 (L): -2.892 0.027 ----- 0.373 -0.981 0.146 RESID 36 (P): ----- 0.070 0.571 0.931 0.506 ----- RESID 37 (N): -2.369 0.144 -1.322 -0.314 -1.044 -0.415 RESID 38 (K): 2.380 -0.061 0.408 0.882 -0.026 0.235 RESID 39 (K): 1.110 0.974 0.565 -0.062 0.036 0.670 RESID 40 (V): 1.973 0.333 -0.228 0.035 1.299 0.414 RESID 41 (C): -0.950 0.371 1.713 -0.379 -0.178 -0.283 RESID 42 (I): -1.628 0.199 0.844 1.815 0.244 0.801 RESID 43 (E): 0.931 0.786 1.675 -0.467 0.358 0.936 RESID 44 (S): -0.150 0.193 -0.877 1.804 -0.115 0.055 RESID 45 (E): -0.310 0.542 0.425 -2.409 0.373 0.288 RESID 46 (H): 0.594 0.135 0.425 -1.148 2.036 0.212 RESID 47 (S): 1.182 0.024 0.614 -1.255 2.723 0.443 RESID 48 (M): -0.222 -0.889 3.577 4.057 -1.816 0.408 RESID 49 (D): -0.260 -0.396 2.653 1.841 0.464 0.327 RESID 50 (T): 4.129 0.168 1.290 1.716 -0.249 -0.189 RESID 51 (L): 3.806 -0.457 -1.479 0.233 2.391 0.398 RESID 52 (L): 4.338 -0.501 -0.721 0.620 2.284 1.320 RESID 53 (A): -3.017 -0.037 0.900 -0.129 0.075 0.159 RESID 54 (T): -0.640 -0.306 -0.959 1.149 -0.574 0.134 RESID 55 (L): -1.599 -0.206 0.927 0.174 1.098 -0.082 RESID 56 (K): 1.478 -0.130 -0.112 1.190 0.032 -0.060 RESID 57 (K): 0.908 0.136 -0.059 -0.096 0.516 0.103 RESID 58 (T): -2.276 -0.126 0.276 1.304 1.374 -0.274 RESID 59 (G): -1.667 ----- -0.851 0.108 ----- -0.234 RESID 60 (A): -0.114 0.134 -0.636 -0.670 0.229 0.064 RESID 61 (T): 0.132 0.136 0.927 0.632 -0.079 0.015 RESID 62 (V): 3.281 1.033 -0.154 -1.398 2.263 0.385 RESID 63 (S): -3.549 0.174 0.859 0.601 0.468 0.486 RESID 64 (Y): -0.051 1.262 1.499 1.223 0.579 0.854 RESID 65 (L): 1.130 0.187 -1.017 -0.801 -0.690 0.035 RESID 66 (G): 0.044 ----- -1.008 0.504 ----- -1.870 RESID 67 (L): -0.676 0.245 -0.387 0.187 1.172 -0.529 DATA CS_STAT_INFO N RMS: 2.333 ppm Count: 64 Average Difference: 0.269 +/- 2.336 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 70 Average Difference: -0.139 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 65 Average Difference: -0.136 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 66 Average Difference: -0.233 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 60 Average Difference: -0.422 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 64 Average Difference: -0.154 +/- 0.491 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.663 -0.410 RESID 2 (P): C 174.299 174.299 175.482 -1.183 RESID 2 (P): CA 63.335 63.335 62.807 0.528 RESID 2 (P): CB 32.633 32.633 32.501 0.132 RESID 3 (K): N 121.020 121.020 119.515 1.505 RESID 3 (K): HA 4.934 4.934 4.382 0.552 RESID 3 (K): C 175.055 175.055 175.632 -0.577 RESID 3 (K): CA 54.894 54.894 56.122 -1.228 RESID 3 (K): CB 34.382 34.382 33.954 0.428 RESID 3 (K): H 8.038 8.038 8.382 -0.344 RESID 4 (H): N 122.815 122.815 122.519 0.296 RESID 4 (H): HA 4.959 4.959 4.946 0.013 RESID 4 (H): C 174.771 174.771 174.061 0.710 RESID 4 (H): CA 56.042 56.042 55.358 0.684 RESID 4 (H): CB 35.244 35.244 32.781 2.463 RESID 4 (H): H 8.908 8.908 8.343 0.565 RESID 5 (E): N 122.404 122.404 126.021 -3.617 RESID 5 (E): HA 5.293 5.293 4.566 0.727 RESID 5 (E): C 174.389 174.389 174.600 -0.211 RESID 5 (E): CA 55.848 55.848 55.927 -0.079 RESID 5 (E): CB 32.742 32.742 31.637 1.105 RESID 5 (E): H 8.951 8.951 7.892 1.059 RESID 6 (F): N 119.234 119.234 125.025 -5.791 RESID 6 (F): HA 5.185 5.185 5.101 0.084 RESID 6 (F): C 175.130 175.130 173.509 1.621 RESID 6 (F): CA 56.746 56.746 57.043 -0.297 RESID 6 (F): CB 42.682 42.682 44.212 -1.530 RESID 6 (F): H 9.075 9.075 8.147 0.928 RESID 7 (S): N 118.028 118.028 119.279 -1.251 RESID 7 (S): HA 5.322 5.322 4.878 0.444 RESID 7 (S): C 174.651 174.651 172.843 1.808 RESID 7 (S): CA 56.636 56.636 57.123 -0.487 RESID 7 (S): CB 63.983 63.983 64.453 -0.470 RESID 7 (S): H 9.346 9.346 9.185 0.161 RESID 8 (V): N 125.476 125.476 127.913 -2.437 RESID 8 (V): HA 4.683 4.683 4.906 -0.223 RESID 8 (V): C 174.360 174.360 174.618 -0.258 RESID 8 (V): CA 61.020 61.020 60.452 0.569 RESID 8 (V): CB 35.221 35.221 35.006 0.215 RESID 8 (V): H 8.129 8.129 8.577 -0.448 RESID 9 (D): N 124.989 124.989 130.234 -5.245 RESID 9 (D): HA 4.696 4.696 4.756 -0.060 RESID 9 (D): C 175.278 175.278 175.667 -0.389 RESID 9 (D): CA 54.011 54.011 54.167 -0.156 RESID 9 (D): CB 40.521 40.521 41.684 -1.163 RESID 9 (D): H 8.285 8.285 8.244 0.041 RESID 10 (M): N 125.927 125.927 124.073 1.854 RESID 10 (M): HA 4.712 4.712 4.669 0.043 RESID 10 (M): C 175.748 175.748 175.558 0.190 RESID 10 (M): CA 54.825 54.825 56.009 -1.184 RESID 10 (M): CB 34.030 34.030 32.165 1.865 RESID 10 (M): H 8.096 8.096 8.330 -0.234 RESID 11 (T): N 116.339 116.339 112.857 3.482 RESID 11 (T): HA 4.326 4.326 4.532 -0.206 RESID 11 (T): C 174.832 174.832 175.332 -0.500 RESID 11 (T): CA 63.908 63.908 62.510 1.398 RESID 11 (T): CB 69.529 69.529 69.874 -0.345 RESID 11 (T): H 8.886 8.886 8.567 0.319 RESID 12 (C): N 117.534 117.534 121.785 -4.251 RESID 12 (C): HA 4.795 4.795 4.709 0.086 RESID 12 (C): C 174.892 174.892 176.536 -1.644 RESID 12 (C): CA 57.615 57.615 58.878 -1.263 RESID 12 (C): CB 29.481 29.481 27.620 1.861 RESID 12 (C): H 8.183 8.183 8.225 -0.042 RESID 13 (G): N 110.516 110.516 111.163 -0.647 RESID 13 (G): C 175.328 175.328 176.317 -0.989 RESID 13 (G): CA 46.581 46.581 47.757 -1.176 RESID 13 (G): H 8.737 8.737 8.331 0.406 RESID 14 (G): N 110.521 110.521 109.276 1.245 RESID 14 (G): C 175.741 175.741 175.824 -0.083 RESID 14 (G): CA 46.006 46.006 46.763 -0.757 RESID 14 (G): H 8.677 8.677 8.557 0.120 RESID 15 (C): N 121.304 121.304 120.205 1.099 RESID 15 (C): HA 4.363 4.363 4.229 0.134 RESID 15 (C): C 176.557 176.557 176.627 -0.070 RESID 15 (C): CA 61.356 61.356 61.077 0.279 RESID 15 (C): CB 28.522 28.522 27.528 0.994 RESID 15 (C): H 7.853 7.853 8.263 -0.410 RESID 16 (A): N 121.907 121.907 123.589 -1.682 RESID 16 (A): HA 4.022 4.022 4.051 -0.029 RESID 16 (A): C 180.089 180.089 179.264 0.825 RESID 16 (A): CA 55.794 55.794 54.872 0.922 RESID 16 (A): CB 18.282 18.282 17.996 0.286 RESID 16 (A): H 8.196 8.196 8.713 -0.517 RESID 17 (E): N 118.976 118.976 119.204 -0.228 RESID 17 (E): HA 4.065 4.065 4.015 0.050 RESID 17 (E): C 178.541 178.541 178.166 0.375 RESID 17 (E): CA 59.680 59.680 59.410 0.270 RESID 17 (E): CB 29.181 29.181 29.229 -0.048 RESID 17 (E): H 8.518 8.518 8.031 0.487 RESID 18 (A): N 122.909 122.909 121.902 1.007 RESID 18 (A): HA 4.089 4.089 4.161 -0.072 RESID 18 (A): C 179.665 179.665 180.106 -0.441 RESID 18 (A): CA 55.084 55.084 54.590 0.494 RESID 18 (A): CB 18.145 18.145 18.177 -0.032 RESID 18 (A): H 7.863 7.863 7.356 0.507 RESID 19 (V): N 118.050 118.050 118.518 -0.468 RESID 19 (V): HA 3.297 3.297 3.642 -0.345 RESID 19 (V): C 176.602 176.602 178.597 -1.995 RESID 19 (V): CA 66.301 66.301 65.781 0.520 RESID 19 (V): CB 31.471 31.471 30.899 0.572 RESID 19 (V): H 7.989 7.989 8.032 -0.043 RESID 20 (S): N 113.425 113.425 115.716 -2.291 RESID 20 (S): HA 4.086 4.086 4.113 -0.027 RESID 20 (S): C 175.600 175.600 176.567 -0.967 RESID 20 (S): CA 62.064 62.064 61.498 0.566 RESID 20 (S): CB 62.443 62.443 62.623 -0.180 RESID 20 (S): H 7.808 7.808 7.887 -0.079 RESID 21 (R): N 119.858 119.858 121.565 -1.707 RESID 21 (R): HA 4.004 4.004 3.883 0.121 RESID 21 (R): C 180.231 180.231 178.225 2.006 RESID 21 (R): CA 60.070 60.070 59.133 0.937 RESID 21 (R): CB 30.476 30.476 29.886 0.591 RESID 21 (R): H 8.086 8.086 7.452 0.634 RESID 22 (V): N 112.224 112.224 120.058 -7.834 RESID 22 (V): HA 4.022 4.022 3.726 0.296 RESID 22 (V): C 179.211 179.211 177.225 1.986 RESID 22 (V): CA 64.946 64.946 65.158 -0.212 RESID 22 (V): CB 30.663 30.663 30.938 -0.275 RESID 22 (V): H 7.943 7.943 7.687 0.256 RESID 23 (L): N 122.146 122.146 121.948 0.198 RESID 23 (L): HA 3.986 3.986 4.058 -0.072 RESID 23 (L): C 178.347 178.347 178.430 -0.083 RESID 23 (L): CA 57.249 57.249 57.891 -0.642 RESID 23 (L): CB 40.850 40.850 40.519 0.331 RESID 23 (L): H 7.692 7.692 8.107 -0.415 RESID 24 (N): N 118.578 118.578 117.370 1.208 RESID 24 (N): HA 4.529 4.529 4.564 -0.035 RESID 24 (N): C 178.060 178.060 177.337 0.723 RESID 24 (N): CA 55.606 55.606 56.371 -0.765 RESID 24 (N): CB 37.192 37.192 38.347 -1.155 RESID 24 (N): H 8.683 8.683 7.955 0.728 RESID 25 (K): N 118.395 118.395 119.809 -1.414 RESID 25 (K): HA 4.064 4.064 4.101 -0.037 RESID 25 (K): C 177.770 177.770 178.641 -0.871 RESID 25 (K): CA 58.245 58.245 58.809 -0.565 RESID 25 (K): CB 32.186 32.186 32.522 -0.336 RESID 25 (K): H 7.469 7.469 7.314 0.155 RESID 26 (L): N 121.105 121.105 118.633 2.472 RESID 26 (L): HA 4.091 4.091 4.222 -0.131 RESID 26 (L): C 178.609 178.609 178.172 0.437 RESID 26 (L): CA 57.742 57.742 56.764 0.978 RESID 26 (L): CB 42.191 42.191 41.934 0.257 RESID 26 (L): H 7.209 7.209 7.933 -0.724 RESID 27 (G): N 104.036 104.036 103.483 0.553 RESID 27 (G): C 173.508 173.508 174.961 -1.453 RESID 27 (G): CA 44.233 44.233 45.019 -0.785 RESID 27 (G): H 7.691 7.691 8.245 -0.554 RESID 28 (G): N 106.538 106.538 109.115 -2.577 RESID 28 (G): C 175.737 175.737 174.294 1.443 RESID 28 (G): CA 47.618 47.618 45.879 1.739 RESID 28 (G): H 8.603 8.603 7.751 0.852 RESID 29 (V): N 112.116 112.116 112.407 -0.291 RESID 29 (V): HA 4.949 4.949 4.365 0.584 RESID 29 (V): C 174.487 174.487 174.674 -0.187 RESID 29 (V): CA 59.738 59.738 59.069 0.669 RESID 29 (V): CB 36.514 36.514 33.607 2.907 RESID 29 (V): H 7.974 7.974 7.315 0.659 RESID 30 (K): N 124.568 124.568 121.564 3.004 RESID 30 (K): HA 4.648 4.648 4.064 0.584 RESID 30 (K): C 174.964 174.964 175.247 -0.283 RESID 30 (K): CA 56.003 56.003 56.578 -0.576 RESID 30 (K): CB 34.639 34.639 32.930 1.709 RESID 30 (K): H 8.370 8.370 8.486 -0.116 RESID 31 (Y): N 121.504 121.504 120.120 1.384 RESID 31 (Y): HA 5.984 5.984 5.233 0.751 RESID 31 (Y): C 172.758 172.758 173.966 -1.208 RESID 31 (Y): CA 55.124 55.124 54.471 0.653 RESID 31 (Y): CB 42.781 42.781 41.569 1.212 RESID 31 (Y): H 8.531 8.531 7.588 0.943 RESID 32 (D): N 119.262 119.262 118.787 0.475 RESID 32 (D): HA 4.992 4.992 4.925 0.067 RESID 32 (D): C 174.839 174.839 173.945 0.894 RESID 32 (D): CA 53.283 53.283 54.327 -1.044 RESID 32 (D): CB 44.851 44.851 43.613 1.238 RESID 32 (D): H 8.750 8.750 8.844 -0.094 RESID 33 (I): N 124.951 124.951 122.741 2.210 RESID 33 (I): HA 4.359 4.359 4.436 -0.077 RESID 33 (I): C 173.855 173.855 174.322 -0.467 RESID 33 (I): CA 61.932 61.932 60.009 1.923 RESID 33 (I): CB 39.634 39.634 40.807 -1.173 RESID 33 (I): H 9.001 9.001 8.543 0.458 RESID 34 (D): N 130.202 130.202 130.143 0.059 RESID 34 (D): HA 4.975 4.975 5.027 -0.052 RESID 34 (D): C 175.761 175.761 175.859 -0.098 RESID 34 (D): CA 51.809 51.809 53.057 -1.248 RESID 34 (D): CB 41.241 41.241 41.164 0.077 RESID 34 (D): H 9.033 9.033 8.726 0.307 RESID 35 (L): N 123.830 123.830 126.029 -2.199 RESID 35 (L): HA 4.310 4.310 4.294 0.016 RESID 35 (L): CA 59.862 59.862 59.607 0.255 RESID 35 (L): CB 39.352 39.352 40.526 -1.174 RESID 35 (L): H 8.888 8.888 8.777 0.111 RESID 36 (P): HA 4.296 4.296 4.257 0.039 RESID 36 (P): C 177.959 177.959 177.504 0.455 RESID 36 (P): CA 66.386 66.386 65.472 0.913 RESID 36 (P): CB 31.493 31.493 30.540 0.953 RESID 37 (N): N 110.308 110.308 114.094 -3.786 RESID 37 (N): HA 4.899 4.899 4.713 0.186 RESID 37 (N): C 172.880 172.880 174.418 -1.538 RESID 37 (N): CA 52.608 52.608 52.792 -0.184 RESID 37 (N): CB 38.545 38.545 39.362 -0.817 RESID 37 (N): H 7.255 7.255 8.010 -0.755 RESID 38 (K): N 119.648 119.648 117.806 1.842 RESID 38 (K): HA 3.832 3.832 3.967 -0.135 RESID 38 (K): C 175.375 175.375 175.086 0.289 RESID 38 (K): CA 58.228 58.228 57.247 0.981 RESID 38 (K): CB 29.452 29.452 29.603 -0.151 RESID 38 (K): H 8.328 8.328 7.780 0.548 RESID 39 (K): N 116.950 116.950 118.611 -1.661 RESID 39 (K): HA 5.654 5.654 4.575 1.079 RESID 39 (K): C 174.797 174.797 174.278 0.519 RESID 39 (K): CA 54.904 54.904 55.238 -0.334 RESID 39 (K): CB 37.619 37.619 36.961 0.658 RESID 39 (K): H 8.203 8.203 7.563 0.640 RESID 40 (V): N 121.279 121.279 123.257 -1.978 RESID 40 (V): HA 4.974 4.974 4.824 0.150 RESID 40 (V): C 173.992 173.992 174.202 -0.210 RESID 40 (V): CA 60.691 60.691 61.149 -0.458 RESID 40 (V): CB 35.817 35.817 34.469 1.348 RESID 40 (V): H 9.115 9.115 8.134 0.981 RESID 41 (C): N 126.779 126.779 126.869 -0.090 RESID 41 (C): HA 5.635 5.635 5.395 0.240 RESID 41 (C): C 174.839 174.839 173.188 1.651 RESID 41 (C): CA 56.971 56.971 57.322 -0.351 RESID 41 (C): CB 29.139 29.139 29.220 -0.081 RESID 41 (C): H 8.767 8.767 8.636 0.131 RESID 42 (I): N 125.941 125.941 127.453 -1.512 RESID 42 (I): HA 4.979 4.979 4.741 0.238 RESID 42 (I): C 174.113 174.113 173.447 0.666 RESID 42 (I): CA 61.229 61.229 59.411 1.818 RESID 42 (I): CB 42.439 42.439 42.334 0.105 RESID 42 (I): H 9.697 9.697 8.505 1.192 RESID 43 (E): N 130.488 130.488 129.908 0.580 RESID 43 (E): HA 5.456 5.456 4.812 0.644 RESID 43 (E): C 176.185 176.185 174.424 1.761 RESID 43 (E): CA 54.885 54.885 55.351 -0.466 RESID 43 (E): CB 32.026 32.026 31.549 0.477 RESID 43 (E): H 9.510 9.510 8.352 1.158 RESID 44 (S): N 119.391 119.391 121.332 -1.941 RESID 44 (S): HA 4.868 4.868 4.717 0.151 RESID 44 (S): C 173.026 173.026 175.403 -2.377 RESID 44 (S): CA 59.104 59.104 56.012 3.092 RESID 44 (S): CB 66.159 66.159 65.487 0.672 RESID 44 (S): H 8.681 8.681 8.410 0.271 RESID 45 (E): N 121.420 121.420 121.488 -0.068 RESID 45 (E): HA 4.554 4.554 4.194 0.360 RESID 45 (E): C 177.473 177.473 177.251 0.222 RESID 45 (E): CA 56.207 56.207 58.866 -2.659 RESID 45 (E): CB 29.851 29.851 29.695 0.157 RESID 45 (E): H 9.026 9.026 8.770 0.256 RESID 46 (H): N 119.653 119.653 116.336 3.317 RESID 46 (H): HA 4.643 4.643 4.798 -0.155 RESID 46 (H): C 175.514 175.514 174.511 1.003 RESID 46 (H): CA 56.915 56.915 55.830 1.085 RESID 46 (H): CB 31.725 31.725 31.480 0.245 RESID 46 (H): H 8.423 8.423 8.176 0.247 RESID 47 (S): N 116.562 116.562 114.400 2.162 RESID 47 (S): HA 4.349 4.349 3.948 0.401 RESID 47 (S): C 174.638 174.638 174.094 0.544 RESID 47 (S): CA 57.438 57.438 59.187 -1.749 RESID 47 (S): CB 65.022 65.022 62.600 2.422 RESID 47 (S): H 9.093 9.093 8.361 0.732 RESID 48 (M): N 121.402 121.402 116.817 4.585 RESID 48 (M): HA 3.412 3.412 4.339 -0.927 RESID 48 (M): C 177.797 177.797 173.919 3.878 RESID 48 (M): CA 60.298 60.298 56.923 3.375 RESID 48 (M): CB 30.776 30.776 31.176 -0.400 RESID 48 (M): H 8.920 8.920 8.878 0.042 RESID 49 (D): N 116.251 116.251 114.698 1.553 RESID 49 (D): HA 4.202 4.202 4.774 -0.572 RESID 49 (D): C 179.291 179.291 177.445 1.846 RESID 49 (D): CA 57.555 57.555 55.509 2.046 RESID 49 (D): CB 40.852 40.852 40.746 0.106 RESID 49 (D): H 8.345 8.345 8.118 0.227 RESID 50 (T): N 120.023 120.023 117.064 2.959 RESID 50 (T): HA 4.305 4.305 4.204 0.101 RESID 50 (T): C 177.416 177.416 176.314 1.102 RESID 50 (T): CA 66.392 66.392 64.848 1.544 RESID 50 (T): CB 68.452 68.452 68.817 -0.365 RESID 50 (T): H 8.019 8.019 8.331 -0.312 RESID 51 (L): N 124.562 124.562 121.384 3.178 RESID 51 (L): HA 3.508 3.508 3.997 -0.489 RESID 51 (L): C 177.386 177.386 178.644 -1.258 RESID 51 (L): CA 58.463 58.463 58.607 -0.144 RESID 51 (L): CB 42.368 42.368 40.613 1.755 RESID 51 (L): H 8.043 8.043 7.837 0.206 RESID 52 (L): N 120.718 120.718 116.636 4.082 RESID 52 (L): HA 3.546 3.546 3.755 -0.209 RESID 52 (L): C 178.065 178.065 178.716 -0.651 RESID 52 (L): CA 58.471 58.471 57.857 0.614 RESID 52 (L): CB 42.701 42.701 40.275 2.426 RESID 52 (L): H 8.993 8.993 7.748 1.245 RESID 53 (A): N 118.641 118.641 121.606 -2.965 RESID 53 (A): HA 3.913 3.913 3.906 0.007 RESID 53 (A): C 180.677 180.677 179.732 0.945 RESID 53 (A): CA 55.035 55.035 55.054 -0.019 RESID 53 (A): CB 18.169 18.169 18.082 0.087 RESID 53 (A): H 7.859 7.859 7.742 0.117 RESID 54 (T): N 114.407 114.407 116.009 -1.602 RESID 54 (T): HA 3.662 3.662 3.952 -0.290 RESID 54 (T): C 175.694 175.694 176.473 -0.779 RESID 54 (T): CA 67.449 67.449 67.103 0.346 RESID 54 (T): CB 68.226 68.226 69.021 -0.795 RESID 54 (T): H 7.688 7.688 7.483 0.205 RESID 55 (L): N 119.491 119.491 120.859 -1.368 RESID 55 (L): HA 3.802 3.802 4.007 -0.205 RESID 55 (L): C 179.660 179.660 178.777 0.883 RESID 55 (L): CA 57.851 57.851 57.560 0.291 RESID 55 (L): CB 43.007 43.007 41.535 1.472 RESID 55 (L): H 8.104 8.104 8.574 -0.470 RESID 56 (K): N 119.317 119.317 118.285 1.032 RESID 56 (K): HA 3.969 3.969 4.033 -0.064 RESID 56 (K): C 179.227 179.227 178.601 0.626 RESID 56 (K): CA 59.776 59.776 57.758 2.018 RESID 56 (K): CB 32.222 32.222 31.878 0.344 RESID 56 (K): H 8.333 8.333 8.118 0.215 RESID 57 (K): N 120.188 120.188 118.341 1.847 RESID 57 (K): HA 4.162 4.162 4.040 0.122 RESID 57 (K): C 178.128 178.128 178.103 0.025 RESID 57 (K): CA 59.083 59.083 58.978 0.105 RESID 57 (K): CB 32.452 32.452 31.966 0.486 RESID 57 (K): H 7.646 7.646 7.444 0.202 RESID 58 (T): N 106.563 106.563 108.770 -2.207 RESID 58 (T): HA 4.277 4.277 4.382 -0.105 RESID 58 (T): C 175.933 175.933 174.766 1.167 RESID 58 (T): CA 63.742 63.742 62.544 1.198 RESID 58 (T): CB 71.108 71.108 69.612 1.496 RESID 58 (T): H 7.483 7.483 7.727 -0.244 RESID 59 (G): N 108.569 108.569 109.387 -0.818 RESID 59 (G): C 173.171 173.171 174.141 -0.970 RESID 59 (G): CA 44.991 44.991 44.936 0.055 RESID 59 (G): H 7.774 7.774 7.820 -0.046 RESID 60 (A): N 122.420 122.420 123.330 -0.910 RESID 60 (A): HA 4.506 4.506 4.409 0.097 RESID 60 (A): C 177.155 177.155 177.537 -0.382 RESID 60 (A): CA 51.055 51.055 51.647 -0.592 RESID 60 (A): CB 20.308 20.308 19.996 0.312 RESID 60 (A): H 7.524 7.524 7.361 0.163 RESID 61 (T): N 117.690 117.690 117.345 0.345 RESID 61 (T): HA 4.321 4.321 4.200 0.121 RESID 61 (T): C 174.635 174.635 173.250 1.385 RESID 61 (T): CA 63.922 63.922 64.146 -0.224 RESID 61 (T): CB 68.904 68.904 69.634 -0.730 RESID 61 (T): H 8.491 8.491 8.615 -0.124 RESID 62 (V): N 129.030 129.030 125.115 3.915 RESID 62 (V): HA 5.314 5.314 4.501 0.813 RESID 62 (V): C 174.947 174.947 174.994 -0.047 RESID 62 (V): CA 60.315 60.315 60.883 -0.568 RESID 62 (V): CB 35.664 35.664 35.106 0.558 RESID 62 (V): H 8.709 8.709 8.299 0.410 RESID 63 (S): N 119.588 119.588 125.324 -5.736 RESID 63 (S): HA 4.865 4.865 5.038 -0.173 RESID 63 (S): C 173.019 173.019 172.676 0.343 RESID 63 (S): CA 57.347 57.347 56.761 0.586 RESID 63 (S): CB 65.605 65.605 65.075 0.530 RESID 63 (S): H 8.988 8.988 9.009 -0.021 RESID 64 (Y): N 125.400 125.400 126.996 -1.596 RESID 64 (Y): HA 4.579 4.579 2.911 1.668 RESID 64 (Y): C 175.523 175.523 173.956 1.567 RESID 64 (Y): CA 57.454 57.454 56.720 0.734 RESID 64 (Y): CB 39.022 39.022 38.361 0.661 RESID 64 (Y): H 9.391 9.391 8.816 0.575 RESID 65 (L): N 128.500 128.500 127.027 1.473 RESID 65 (L): HA 4.319 4.319 3.989 0.330 RESID 65 (L): C 176.473 176.473 177.258 -0.785 RESID 65 (L): CA 54.677 54.677 55.065 -0.388 RESID 65 (L): CB 42.058 42.058 42.754 -0.696 RESID 65 (L): H 8.304 8.304 7.871 0.433 RESID 66 (G): N 105.737 105.737 105.249 0.488 RESID 66 (G): C 171.330 171.330 172.250 -0.920 RESID 66 (G): CA 45.036 45.036 44.438 0.598 RESID 66 (G): H 5.977 5.977 7.130 -1.153 RESID 67 (L): N 120.133 120.133 121.045 -0.912 RESID 67 (L): HA 4.782 4.782 4.685 0.097 RESID 67 (L): C 177.339 177.339 176.636 0.703 RESID 67 (L): CA 54.376 54.376 54.051 0.325 RESID 67 (L): CB 43.881 43.881 44.044 -0.163 RESID 67 (L): H 7.947 7.947 8.258 -0.311 N HA C CA CB H RESID 3 (K): 1.505 0.552 -0.577 -1.228 0.428 -0.344 RESID 4 (H): 0.296 0.013 0.710 0.684 2.463 0.565 RESID 5 (E): -3.617 0.727 -0.211 -0.079 1.105 1.059 RESID 6 (F): -5.791 0.084 1.621 -0.297 -1.530 0.928 RESID 7 (S): -1.251 0.444 1.808 -0.487 -0.470 0.161 RESID 8 (V): -2.437 -0.223 -0.258 0.569 0.215 -0.448 RESID 9 (D): -5.245 -0.060 -0.389 -0.156 -1.163 0.041 RESID 10 (M): 1.854 0.043 0.190 -1.184 1.865 -0.234 RESID 11 (T): 3.482 -0.206 -0.500 1.398 -0.345 0.319 RESID 12 (C): -4.251 0.086 -1.644 -1.263 1.861 -0.042 RESID 13 (G): -0.647 ----- -0.989 -1.176 ----- 0.406 RESID 14 (G): 1.245 ----- -0.083 -0.757 ----- 0.120 RESID 15 (C): 1.099 0.134 -0.070 0.279 0.994 -0.410 RESID 16 (A): -1.682 -0.029 0.825 0.922 0.286 -0.517 RESID 17 (E): -0.228 0.050 0.375 0.270 -0.048 0.487 RESID 18 (A): 1.007 -0.072 -0.441 0.494 -0.032 0.507 RESID 19 (V): -0.468 -0.345 -1.995 0.520 0.572 -0.043 RESID 20 (S): -2.291 -0.027 -0.967 0.566 -0.180 -0.079 RESID 21 (R): -1.707 0.121 2.006 0.937 0.591 0.634 RESID 22 (V): -7.834 0.296 1.986 -0.212 -0.275 0.256 RESID 23 (L): 0.198 -0.072 -0.083 -0.642 0.331 -0.415 RESID 24 (N): 1.208 -0.035 0.723 -0.765 -1.155 0.728 RESID 25 (K): -1.414 -0.037 -0.871 -0.565 -0.336 0.155 RESID 26 (L): 2.472 -0.131 0.437 0.978 0.257 -0.724 RESID 27 (G): 0.553 ----- -1.453 -0.785 ----- -0.554 RESID 28 (G): -2.577 ----- 1.443 1.739 ----- 0.852 RESID 29 (V): -0.291 0.584 -0.187 0.669 2.907 0.659 RESID 30 (K): 3.004 0.584 -0.283 -0.576 1.709 -0.116 RESID 31 (Y): 1.384 0.751 -1.208 0.653 1.212 0.943 RESID 32 (D): 0.475 0.067 0.894 -1.044 1.238 -0.094 RESID 33 (I): 2.210 -0.077 -0.467 1.923 -1.173 0.458 RESID 34 (D): 0.059 -0.052 -0.098 -1.248 0.077 0.307 RESID 35 (L): -2.199 0.016 ----- 0.255 -1.174 0.111 RESID 36 (P): ----- 0.039 0.455 0.913 0.953 ----- RESID 37 (N): -3.786 0.186 -1.538 -0.184 -0.817 -0.755 RESID 38 (K): 1.842 -0.135 0.289 0.981 -0.151 0.548 RESID 39 (K): -1.661 1.079 0.519 -0.334 0.658 0.640 RESID 40 (V): -1.978 0.150 -0.210 -0.458 1.348 0.981 RESID 41 (C): -0.090 0.240 1.651 -0.351 -0.081 0.131 RESID 42 (I): -1.512 0.238 0.666 1.818 0.105 1.192 RESID 43 (E): 0.580 0.644 1.761 -0.466 0.477 1.158 RESID 44 (S): -1.941 0.151 -2.377 3.092 0.672 0.271 RESID 45 (E): -0.068 0.360 0.222 -2.659 0.157 0.256 RESID 46 (H): 3.317 -0.155 1.003 1.085 0.245 0.247 RESID 47 (S): 2.162 0.401 0.544 -1.749 2.422 0.732 RESID 48 (M): 4.585 -0.927 3.878 3.375 -0.400 0.042 RESID 49 (D): 1.553 -0.572 1.846 2.046 0.106 0.227 RESID 50 (T): 2.959 0.101 1.102 1.544 -0.365 -0.312 RESID 51 (L): 3.178 -0.489 -1.258 -0.144 1.755 0.206 RESID 52 (L): 4.082 -0.209 -0.651 0.614 2.426 1.245 RESID 53 (A): -2.965 0.007 0.945 -0.019 0.087 0.117 RESID 54 (T): -1.602 -0.290 -0.779 0.346 -0.795 0.205 RESID 55 (L): -1.368 -0.205 0.883 0.291 1.472 -0.470 RESID 56 (K): 1.032 -0.064 0.626 2.018 0.344 0.215 RESID 57 (K): 1.847 0.122 0.025 0.105 0.486 0.202 RESID 58 (T): -2.207 -0.105 1.167 1.198 1.496 -0.244 RESID 59 (G): -0.818 ----- -0.970 0.055 ----- -0.046 RESID 60 (A): -0.910 0.097 -0.382 -0.592 0.312 0.163 RESID 61 (T): 0.345 0.121 1.385 -0.224 -0.730 -0.124 RESID 62 (V): 3.915 0.813 -0.047 -0.568 0.558 0.410 RESID 63 (S): -5.736 -0.173 0.343 0.586 0.530 -0.021 RESID 64 (Y): -1.596 1.668 1.567 0.734 0.661 0.575 RESID 65 (L): 1.473 0.330 -0.785 -0.388 -0.696 0.433 RESID 66 (G): 0.488 ----- -0.920 0.598 ----- -1.153 RESID 67 (L): -0.912 0.097 0.703 0.325 -0.163 -0.311 DATA CS_STAT_INFO N RMS: 2.548 ppm Count: 64 Average Difference: 0.276 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 70 Average Difference: -0.121 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 65 Average Difference: -0.165 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 66 Average Difference: -0.220 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 60 Average Difference: -0.391 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 64 Average Difference: -0.194 +/- 0.504 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.653 -0.400 RESID 2 (P): C 174.299 174.299 175.678 -1.379 RESID 2 (P): CA 63.335 63.335 62.730 0.605 RESID 2 (P): CB 32.633 32.633 32.279 0.354 RESID 3 (K): N 121.020 121.020 118.977 2.043 RESID 3 (K): HA 4.934 4.934 4.526 0.408 RESID 3 (K): C 175.055 175.055 175.153 -0.098 RESID 3 (K): CA 54.894 54.894 55.335 -0.441 RESID 3 (K): CB 34.382 34.382 34.567 -0.185 RESID 3 (K): H 8.038 8.038 8.173 -0.135 RESID 4 (H): N 122.815 122.815 122.612 0.203 RESID 4 (H): HA 4.959 4.959 5.069 -0.110 RESID 4 (H): C 174.771 174.771 173.726 1.045 RESID 4 (H): CA 56.042 56.042 54.306 1.736 RESID 4 (H): CB 35.244 35.244 32.898 2.346 RESID 4 (H): H 8.908 8.908 8.749 0.159 RESID 5 (E): N 122.404 122.404 126.671 -4.267 RESID 5 (E): HA 5.293 5.293 4.608 0.685 RESID 5 (E): C 174.389 174.389 174.979 -0.590 RESID 5 (E): CA 55.848 55.848 54.780 1.068 RESID 5 (E): CB 32.742 32.742 31.131 1.611 RESID 5 (E): H 8.951 8.951 8.099 0.852 RESID 6 (F): N 119.234 119.234 121.530 -2.296 RESID 6 (F): HA 5.185 5.185 5.425 -0.240 RESID 6 (F): C 175.130 175.130 173.266 1.864 RESID 6 (F): CA 56.746 56.746 55.428 1.319 RESID 6 (F): CB 42.682 42.682 42.740 -0.058 RESID 6 (F): H 9.075 9.075 8.295 0.780 RESID 7 (S): N 118.028 118.028 117.188 0.840 RESID 7 (S): HA 5.322 5.322 4.766 0.556 RESID 7 (S): C 174.651 174.651 173.220 1.431 RESID 7 (S): CA 56.636 56.636 56.980 -0.344 RESID 7 (S): CB 63.983 63.983 64.831 -0.848 RESID 7 (S): H 9.346 9.346 9.007 0.339 RESID 8 (V): N 125.476 125.476 126.075 -0.599 RESID 8 (V): HA 4.683 4.683 4.899 -0.216 RESID 8 (V): C 174.360 174.360 174.691 -0.331 RESID 8 (V): CA 61.020 61.020 60.370 0.650 RESID 8 (V): CB 35.221 35.221 35.738 -0.517 RESID 8 (V): H 8.129 8.129 8.680 -0.551 RESID 9 (D): N 124.989 124.989 129.489 -4.500 RESID 9 (D): HA 4.696 4.696 4.790 -0.094 RESID 9 (D): C 175.278 175.278 175.888 -0.610 RESID 9 (D): CA 54.011 54.011 53.897 0.115 RESID 9 (D): CB 40.521 40.521 42.038 -1.517 RESID 9 (D): H 8.285 8.285 8.130 0.155 RESID 10 (M): N 125.927 125.927 123.025 2.902 RESID 10 (M): HA 4.712 4.712 4.588 0.124 RESID 10 (M): C 175.748 175.748 175.839 -0.091 RESID 10 (M): CA 54.825 54.825 56.328 -1.503 RESID 10 (M): CB 34.030 34.030 32.718 1.312 RESID 10 (M): H 8.096 8.096 8.445 -0.349 RESID 11 (T): N 116.339 116.339 119.784 -3.445 RESID 11 (T): HA 4.326 4.326 4.404 -0.078 RESID 11 (T): C 174.832 174.832 175.514 -0.682 RESID 11 (T): CA 63.908 63.908 63.593 0.315 RESID 11 (T): CB 69.529 69.529 69.536 -0.007 RESID 11 (T): H 8.886 8.886 8.755 0.131 RESID 12 (C): N 117.534 117.534 122.191 -4.657 RESID 12 (C): HA 4.795 4.795 4.789 0.006 RESID 12 (C): C 174.892 174.892 176.711 -1.819 RESID 12 (C): CA 57.615 57.615 57.109 0.506 RESID 12 (C): CB 29.481 29.481 27.137 2.344 RESID 12 (C): H 8.183 8.183 8.248 -0.065 RESID 13 (G): N 110.516 110.516 111.428 -0.912 RESID 13 (G): C 175.328 175.328 176.181 -0.853 RESID 13 (G): CA 46.581 46.581 47.768 -1.187 RESID 13 (G): H 8.737 8.737 8.576 0.161 RESID 14 (G): N 110.521 110.521 108.646 1.875 RESID 14 (G): C 175.741 175.741 175.525 0.216 RESID 14 (G): CA 46.006 46.006 46.573 -0.567 RESID 14 (G): H 8.677 8.677 8.319 0.358 RESID 15 (C): N 121.304 121.304 120.001 1.303 RESID 15 (C): HA 4.363 4.363 4.199 0.164 RESID 15 (C): C 176.557 176.557 176.426 0.131 RESID 15 (C): CA 61.356 61.356 61.791 -0.435 RESID 15 (C): CB 28.522 28.522 27.972 0.550 RESID 15 (C): H 7.853 7.853 8.419 -0.566 RESID 16 (A): N 121.907 121.907 122.513 -0.606 RESID 16 (A): HA 4.022 4.022 4.071 -0.049 RESID 16 (A): C 180.089 180.089 179.139 0.950 RESID 16 (A): CA 55.794 55.794 55.028 0.766 RESID 16 (A): CB 18.282 18.282 17.983 0.299 RESID 16 (A): H 8.196 8.196 8.669 -0.473 RESID 17 (E): N 118.976 118.976 119.176 -0.200 RESID 17 (E): HA 4.065 4.065 4.064 0.001 RESID 17 (E): C 178.541 178.541 178.118 0.423 RESID 17 (E): CA 59.680 59.680 59.425 0.256 RESID 17 (E): CB 29.181 29.181 29.231 -0.050 RESID 17 (E): H 8.518 8.518 7.895 0.623 RESID 18 (A): N 122.909 122.909 122.159 0.750 RESID 18 (A): HA 4.089 4.089 4.195 -0.106 RESID 18 (A): C 179.665 179.665 180.127 -0.462 RESID 18 (A): CA 55.084 55.084 54.599 0.485 RESID 18 (A): CB 18.145 18.145 18.241 -0.096 RESID 18 (A): H 7.863 7.863 7.434 0.429 RESID 19 (V): N 118.050 118.050 118.446 -0.396 RESID 19 (V): HA 3.297 3.297 3.607 -0.310 RESID 19 (V): C 176.602 176.602 178.530 -1.928 RESID 19 (V): CA 66.301 66.301 66.214 0.087 RESID 19 (V): CB 31.471 31.471 31.087 0.384 RESID 19 (V): H 7.989 7.989 8.153 -0.164 RESID 20 (S): N 113.425 113.425 115.472 -2.047 RESID 20 (S): HA 4.086 4.086 4.018 0.068 RESID 20 (S): C 175.600 175.600 176.414 -0.814 RESID 20 (S): CA 62.064 62.064 62.114 -0.050 RESID 20 (S): CB 62.443 62.443 62.870 -0.427 RESID 20 (S): H 7.808 7.808 7.911 -0.103 RESID 21 (R): N 119.858 119.858 121.504 -1.646 RESID 21 (R): HA 4.004 4.004 3.963 0.041 RESID 21 (R): C 180.231 180.231 178.108 2.123 RESID 21 (R): CA 60.070 60.070 59.192 0.878 RESID 21 (R): CB 30.476 30.476 30.017 0.459 RESID 21 (R): H 8.086 8.086 7.451 0.635 RESID 22 (V): N 112.224 112.224 118.821 -6.597 RESID 22 (V): HA 4.022 4.022 3.791 0.231 RESID 22 (V): C 179.211 179.211 177.310 1.901 RESID 22 (V): CA 64.946 64.946 64.031 0.915 RESID 22 (V): CB 30.663 30.663 30.481 0.182 RESID 22 (V): H 7.943 7.943 7.623 0.320 RESID 23 (L): N 122.146 122.146 121.734 0.412 RESID 23 (L): HA 3.986 3.986 3.986 0.000 RESID 23 (L): C 178.347 178.347 178.138 0.209 RESID 23 (L): CA 57.249 57.249 57.638 -0.389 RESID 23 (L): CB 40.850 40.850 41.618 -0.768 RESID 23 (L): H 7.692 7.692 8.065 -0.373 RESID 24 (N): N 118.578 118.578 116.944 1.634 RESID 24 (N): HA 4.529 4.529 4.339 0.190 RESID 24 (N): C 178.060 178.060 176.989 1.071 RESID 24 (N): CA 55.606 55.606 55.965 -0.359 RESID 24 (N): CB 37.192 37.192 38.349 -1.157 RESID 24 (N): H 8.683 8.683 8.158 0.525 RESID 25 (K): N 118.395 118.395 118.971 -0.576 RESID 25 (K): HA 4.064 4.064 4.056 0.008 RESID 25 (K): C 177.770 177.770 178.284 -0.514 RESID 25 (K): CA 58.245 58.245 58.568 -0.323 RESID 25 (K): CB 32.186 32.186 32.310 -0.124 RESID 25 (K): H 7.469 7.469 7.552 -0.083 RESID 26 (L): N 121.105 121.105 118.627 2.478 RESID 26 (L): HA 4.091 4.091 4.276 -0.185 RESID 26 (L): C 178.609 178.609 178.227 0.382 RESID 26 (L): CA 57.742 57.742 56.526 1.216 RESID 26 (L): CB 42.191 42.191 41.964 0.228 RESID 26 (L): H 7.209 7.209 7.364 -0.155 RESID 27 (G): N 104.036 104.036 103.807 0.229 RESID 27 (G): C 173.508 173.508 174.949 -1.441 RESID 27 (G): CA 44.233 44.233 45.073 -0.840 RESID 27 (G): H 7.691 7.691 8.310 -0.619 RESID 28 (G): N 106.538 106.538 109.033 -2.495 RESID 28 (G): C 175.737 175.737 174.085 1.652 RESID 28 (G): CA 47.618 47.618 46.078 1.540 RESID 28 (G): H 8.603 8.603 7.774 0.829 RESID 29 (V): N 112.116 112.116 116.945 -4.829 RESID 29 (V): HA 4.949 4.949 4.515 0.434 RESID 29 (V): C 174.487 174.487 175.417 -0.930 RESID 29 (V): CA 59.738 59.738 59.324 0.414 RESID 29 (V): CB 36.514 36.514 33.995 2.519 RESID 29 (V): H 7.974 7.974 7.483 0.491 RESID 30 (K): N 124.568 124.568 122.153 2.415 RESID 30 (K): HA 4.648 4.648 4.607 0.041 RESID 30 (K): C 174.964 174.964 175.246 -0.282 RESID 30 (K): CA 56.003 56.003 56.162 -0.159 RESID 30 (K): CB 34.639 34.639 33.566 1.073 RESID 30 (K): H 8.370 8.370 8.634 -0.264 RESID 31 (Y): N 121.504 121.504 119.169 2.335 RESID 31 (Y): HA 5.984 5.984 5.365 0.619 RESID 31 (Y): C 172.758 172.758 173.625 -0.867 RESID 31 (Y): CA 55.124 55.124 55.746 -0.622 RESID 31 (Y): CB 42.781 42.781 41.667 1.114 RESID 31 (Y): H 8.531 8.531 8.119 0.412 RESID 32 (D): N 119.262 119.262 121.707 -2.445 RESID 32 (D): HA 4.992 4.992 4.988 0.004 RESID 32 (D): C 174.839 174.839 174.654 0.185 RESID 32 (D): CA 53.283 53.283 53.693 -0.410 RESID 32 (D): CB 44.851 44.851 44.670 0.181 RESID 32 (D): H 8.750 8.750 9.002 -0.252 RESID 33 (I): N 124.951 124.951 120.672 4.279 RESID 33 (I): HA 4.359 4.359 4.514 -0.155 RESID 33 (I): C 173.855 173.855 174.459 -0.604 RESID 33 (I): CA 61.932 61.932 59.955 1.977 RESID 33 (I): CB 39.634 39.634 38.933 0.701 RESID 33 (I): H 9.001 9.001 8.455 0.546 RESID 34 (D): N 130.202 130.202 127.570 2.632 RESID 34 (D): HA 4.975 4.975 4.988 -0.013 RESID 34 (D): C 175.761 175.761 175.859 -0.098 RESID 34 (D): CA 51.809 51.809 52.964 -1.155 RESID 34 (D): CB 41.241 41.241 42.855 -1.614 RESID 34 (D): H 9.033 9.033 8.083 0.950 RESID 35 (L): N 123.830 123.830 126.515 -2.685 RESID 35 (L): HA 4.310 4.310 4.180 0.130 RESID 35 (L): CA 59.862 59.862 59.382 0.480 RESID 35 (L): CB 39.352 39.352 40.581 -1.229 RESID 35 (L): H 8.888 8.888 8.776 0.112 RESID 36 (P): HA 4.296 4.296 4.194 0.102 RESID 36 (P): C 177.959 177.959 177.845 0.114 RESID 36 (P): CA 66.386 66.386 65.590 0.796 RESID 36 (P): CB 31.493 31.493 31.204 0.289 RESID 37 (N): N 110.308 110.308 113.528 -3.220 RESID 37 (N): HA 4.899 4.899 4.769 0.130 RESID 37 (N): C 172.880 172.880 174.614 -1.734 RESID 37 (N): CA 52.608 52.608 52.722 -0.114 RESID 37 (N): CB 38.545 38.545 39.843 -1.298 RESID 37 (N): H 7.255 7.255 7.574 -0.319 RESID 38 (K): N 119.648 119.648 116.205 3.443 RESID 38 (K): HA 3.832 3.832 3.880 -0.048 RESID 38 (K): C 175.375 175.375 174.908 0.467 RESID 38 (K): CA 58.228 58.228 57.491 0.737 RESID 38 (K): CB 29.452 29.452 29.627 -0.175 RESID 38 (K): H 8.328 8.328 8.001 0.327 RESID 39 (K): N 116.950 116.950 116.420 0.530 RESID 39 (K): HA 5.654 5.654 4.557 1.097 RESID 39 (K): C 174.797 174.797 174.044 0.753 RESID 39 (K): CA 54.904 54.904 55.287 -0.383 RESID 39 (K): CB 37.619 37.619 37.572 0.048 RESID 39 (K): H 8.203 8.203 7.278 0.925 RESID 40 (V): N 121.279 121.279 120.490 0.789 RESID 40 (V): HA 4.974 4.974 4.441 0.533 RESID 40 (V): C 173.992 173.992 173.613 0.379 RESID 40 (V): CA 60.691 60.691 60.739 -0.048 RESID 40 (V): CB 35.817 35.817 35.400 0.417 RESID 40 (V): H 9.115 9.115 7.781 1.334 RESID 41 (C): N 126.779 126.779 127.242 -0.463 RESID 41 (C): HA 5.635 5.635 4.671 0.964 RESID 41 (C): C 174.839 174.839 172.689 2.150 RESID 41 (C): CA 56.971 56.971 57.359 -0.388 RESID 41 (C): CB 29.139 29.139 28.363 0.776 RESID 41 (C): H 8.767 8.767 8.611 0.156 RESID 42 (I): N 125.941 125.941 128.268 -2.327 RESID 42 (I): HA 4.979 4.979 4.734 0.245 RESID 42 (I): C 174.113 174.113 173.328 0.785 RESID 42 (I): CA 61.229 61.229 59.492 1.737 RESID 42 (I): CB 42.439 42.439 42.381 0.058 RESID 42 (I): H 9.697 9.697 9.179 0.518 RESID 43 (E): N 130.488 130.488 129.922 0.566 RESID 43 (E): HA 5.456 5.456 4.800 0.656 RESID 43 (E): C 176.185 176.185 174.500 1.685 RESID 43 (E): CA 54.885 54.885 55.406 -0.521 RESID 43 (E): CB 32.026 32.026 32.108 -0.083 RESID 43 (E): H 9.510 9.510 8.639 0.871 RESID 44 (S): N 119.391 119.391 121.159 -1.768 RESID 44 (S): HA 4.868 4.868 4.745 0.123 RESID 44 (S): C 173.026 173.026 174.340 -1.314 RESID 44 (S): CA 59.104 59.104 56.077 3.027 RESID 44 (S): CB 66.159 66.159 65.672 0.487 RESID 44 (S): H 8.681 8.681 8.492 0.189 RESID 45 (E): N 121.420 121.420 120.813 0.607 RESID 45 (E): HA 4.554 4.554 4.224 0.330 RESID 45 (E): C 177.473 177.473 176.976 0.497 RESID 45 (E): CA 56.207 56.207 58.325 -2.118 RESID 45 (E): CB 29.851 29.851 29.840 0.011 RESID 45 (E): H 9.026 9.026 8.791 0.235 RESID 46 (H): N 119.653 119.653 118.298 1.355 RESID 46 (H): HA 4.643 4.643 4.782 -0.139 RESID 46 (H): C 175.514 175.514 174.431 1.083 RESID 46 (H): CA 56.915 56.915 55.706 1.210 RESID 46 (H): CB 31.725 31.725 31.786 -0.061 RESID 46 (H): H 8.423 8.423 8.439 -0.016 RESID 47 (S): N 116.562 116.562 115.932 0.630 RESID 47 (S): HA 4.349 4.349 4.102 0.247 RESID 47 (S): C 174.638 174.638 172.537 2.101 RESID 47 (S): CA 57.438 57.438 58.953 -1.515 RESID 47 (S): CB 65.022 65.022 61.828 3.194 RESID 47 (S): H 9.093 9.093 8.207 0.886 RESID 48 (M): N 121.402 121.402 117.809 3.593 RESID 48 (M): HA 3.412 3.412 4.358 -0.946 RESID 48 (M): C 177.797 177.797 173.781 4.016 RESID 48 (M): CA 60.298 60.298 56.027 4.271 RESID 48 (M): CB 30.776 30.776 32.568 -1.792 RESID 48 (M): H 8.920 8.920 8.108 0.812 RESID 49 (D): N 116.251 116.251 115.495 0.756 RESID 49 (D): HA 4.202 4.202 4.498 -0.296 RESID 49 (D): C 179.291 179.291 176.849 2.442 RESID 49 (D): CA 57.555 57.555 54.985 2.570 RESID 49 (D): CB 40.852 40.852 39.727 1.125 RESID 49 (D): H 8.345 8.345 7.993 0.352 RESID 50 (T): N 120.023 120.023 115.533 4.490 RESID 50 (T): HA 4.305 4.305 4.113 0.192 RESID 50 (T): C 177.416 177.416 176.004 1.412 RESID 50 (T): CA 66.392 66.392 64.491 1.901 RESID 50 (T): CB 68.452 68.452 68.855 -0.403 RESID 50 (T): H 8.019 8.019 8.387 -0.368 RESID 51 (L): N 124.562 124.562 119.897 4.665 RESID 51 (L): HA 3.508 3.508 3.980 -0.472 RESID 51 (L): C 177.386 177.386 178.085 -0.699 RESID 51 (L): CA 58.463 58.463 57.918 0.545 RESID 51 (L): CB 42.368 42.368 40.544 1.824 RESID 51 (L): H 8.043 8.043 7.739 0.304 RESID 52 (L): N 120.718 120.718 116.668 4.050 RESID 52 (L): HA 3.546 3.546 3.964 -0.418 RESID 52 (L): C 178.065 178.065 178.738 -0.673 RESID 52 (L): CA 58.471 58.471 57.705 0.766 RESID 52 (L): CB 42.701 42.701 40.382 2.319 RESID 52 (L): H 8.993 8.993 7.777 1.216 RESID 53 (A): N 118.641 118.641 121.149 -2.508 RESID 53 (A): HA 3.913 3.913 4.007 -0.094 RESID 53 (A): C 180.677 180.677 179.618 1.059 RESID 53 (A): CA 55.035 55.035 54.989 0.046 RESID 53 (A): CB 18.169 18.169 17.992 0.177 RESID 53 (A): H 7.859 7.859 7.651 0.208 RESID 54 (T): N 114.407 114.407 116.054 -1.647 RESID 54 (T): HA 3.662 3.662 4.043 -0.381 RESID 54 (T): C 175.694 175.694 176.536 -0.842 RESID 54 (T): CA 67.449 67.449 66.269 1.180 RESID 54 (T): CB 68.226 68.226 68.662 -0.436 RESID 54 (T): H 7.688 7.688 7.580 0.108 RESID 55 (L): N 119.491 119.491 120.909 -1.418 RESID 55 (L): HA 3.802 3.802 3.971 -0.169 RESID 55 (L): C 179.660 179.660 178.912 0.748 RESID 55 (L): CA 57.851 57.851 58.302 -0.451 RESID 55 (L): CB 43.007 43.007 41.558 1.449 RESID 55 (L): H 8.104 8.104 8.285 -0.181 RESID 56 (K): N 119.317 119.317 118.969 0.348 RESID 56 (K): HA 3.969 3.969 4.008 -0.039 RESID 56 (K): C 179.227 179.227 179.481 -0.254 RESID 56 (K): CA 59.776 59.776 58.139 1.637 RESID 56 (K): CB 32.222 32.222 31.692 0.530 RESID 56 (K): H 8.333 8.333 7.797 0.536 RESID 57 (K): N 120.188 120.188 119.841 0.347 RESID 57 (K): HA 4.162 4.162 4.042 0.120 RESID 57 (K): C 178.128 178.128 177.793 0.335 RESID 57 (K): CA 59.083 59.083 59.050 0.034 RESID 57 (K): CB 32.452 32.452 32.263 0.189 RESID 57 (K): H 7.646 7.646 7.631 0.015 RESID 58 (T): N 106.563 106.563 109.149 -2.586 RESID 58 (T): HA 4.277 4.277 4.381 -0.104 RESID 58 (T): C 175.933 175.933 175.275 0.658 RESID 58 (T): CA 63.742 63.742 62.145 1.597 RESID 58 (T): CB 71.108 71.108 69.684 1.424 RESID 58 (T): H 7.483 7.483 7.748 -0.265 RESID 59 (G): N 108.569 108.569 109.749 -1.180 RESID 59 (G): C 173.171 173.171 173.847 -0.676 RESID 59 (G): CA 44.991 44.991 45.167 -0.176 RESID 59 (G): H 7.774 7.774 7.933 -0.159 RESID 60 (A): N 122.420 122.420 124.021 -1.601 RESID 60 (A): HA 4.506 4.506 4.434 0.072 RESID 60 (A): C 177.155 177.155 176.957 0.198 RESID 60 (A): CA 51.055 51.055 51.661 -0.606 RESID 60 (A): CB 20.308 20.308 19.915 0.393 RESID 60 (A): H 7.524 7.524 7.233 0.291 RESID 61 (T): N 117.690 117.690 116.600 1.090 RESID 61 (T): HA 4.321 4.321 4.219 0.102 RESID 61 (T): C 174.635 174.635 173.910 0.725 RESID 61 (T): CA 63.922 63.922 62.088 1.834 RESID 61 (T): CB 68.904 68.904 68.948 -0.044 RESID 61 (T): H 8.491 8.491 8.355 0.136 RESID 62 (V): N 129.030 129.030 125.702 3.328 RESID 62 (V): HA 5.314 5.314 4.465 0.849 RESID 62 (V): C 174.947 174.947 174.238 0.709 RESID 62 (V): CA 60.315 60.315 60.233 0.082 RESID 62 (V): CB 35.664 35.664 33.629 2.035 RESID 62 (V): H 8.709 8.709 8.296 0.413 RESID 63 (S): N 119.588 119.588 122.326 -2.738 RESID 63 (S): HA 4.865 4.865 4.872 -0.007 RESID 63 (S): C 173.019 173.019 172.829 0.190 RESID 63 (S): CA 57.347 57.347 57.023 0.325 RESID 63 (S): CB 65.605 65.605 65.108 0.497 RESID 63 (S): H 8.988 8.988 8.348 0.640 RESID 64 (Y): N 125.400 125.400 126.479 -1.079 RESID 64 (Y): HA 4.579 4.579 4.777 -0.198 RESID 64 (Y): C 175.523 175.523 174.715 0.808 RESID 64 (Y): CA 57.454 57.454 57.307 0.147 RESID 64 (Y): CB 39.022 39.022 38.962 0.060 RESID 64 (Y): H 9.391 9.391 9.076 0.315 RESID 65 (L): N 128.500 128.500 126.007 2.493 RESID 65 (L): HA 4.319 4.319 4.189 0.130 RESID 65 (L): C 176.473 176.473 177.408 -0.935 RESID 65 (L): CA 54.677 54.677 55.008 -0.331 RESID 65 (L): CB 42.058 42.058 42.690 -0.632 RESID 65 (L): H 8.304 8.304 8.429 -0.125 RESID 66 (G): N 105.737 105.737 106.478 -0.741 RESID 66 (G): C 171.330 171.330 171.798 -0.468 RESID 66 (G): CA 45.036 45.036 44.902 0.134 RESID 66 (G): H 5.977 5.977 7.751 -1.774 RESID 67 (L): N 120.133 120.133 119.515 0.618 RESID 67 (L): HA 4.782 4.782 5.353 -0.571 RESID 67 (L): C 177.339 177.339 176.937 0.402 RESID 67 (L): CA 54.376 54.376 53.607 0.769 RESID 67 (L): CB 43.881 43.881 44.779 -0.898 RESID 67 (L): H 7.947 7.947 8.449 -0.502 N HA C CA CB H RESID 3 (K): 2.043 0.408 -0.098 -0.441 -0.185 -0.135 RESID 4 (H): 0.203 -0.110 1.045 1.736 2.346 0.159 RESID 5 (E): -4.267 0.685 -0.590 1.068 1.611 0.852 RESID 6 (F): -2.296 -0.240 1.864 1.319 -0.058 0.780 RESID 7 (S): 0.840 0.556 1.431 -0.344 -0.848 0.339 RESID 8 (V): -0.599 -0.216 -0.331 0.650 -0.517 -0.551 RESID 9 (D): -4.500 -0.094 -0.610 0.115 -1.517 0.155 RESID 10 (M): 2.902 0.124 -0.091 -1.503 1.312 -0.349 RESID 11 (T): -3.445 -0.078 -0.682 0.315 -0.007 0.131 RESID 12 (C): -4.657 0.006 -1.819 0.506 2.344 -0.065 RESID 13 (G): -0.912 ----- -0.853 -1.187 ----- 0.161 RESID 14 (G): 1.875 ----- 0.216 -0.567 ----- 0.358 RESID 15 (C): 1.303 0.164 0.131 -0.435 0.550 -0.566 RESID 16 (A): -0.606 -0.049 0.950 0.766 0.299 -0.473 RESID 17 (E): -0.200 0.001 0.423 0.256 -0.050 0.623 RESID 18 (A): 0.750 -0.106 -0.462 0.485 -0.096 0.429 RESID 19 (V): -0.396 -0.310 -1.928 0.087 0.384 -0.164 RESID 20 (S): -2.047 0.068 -0.814 -0.050 -0.427 -0.103 RESID 21 (R): -1.646 0.041 2.123 0.878 0.459 0.635 RESID 22 (V): -6.597 0.231 1.901 0.915 0.182 0.320 RESID 23 (L): 0.412 0.000 0.209 -0.389 -0.768 -0.373 RESID 24 (N): 1.634 0.190 1.071 -0.359 -1.157 0.525 RESID 25 (K): -0.576 0.008 -0.514 -0.323 -0.124 -0.083 RESID 26 (L): 2.478 -0.185 0.382 1.216 0.228 -0.155 RESID 27 (G): 0.229 ----- -1.441 -0.840 ----- -0.619 RESID 28 (G): -2.495 ----- 1.652 1.540 ----- 0.829 RESID 29 (V): -4.829 0.434 -0.930 0.414 2.519 0.491 RESID 30 (K): 2.415 0.041 -0.282 -0.159 1.073 -0.264 RESID 31 (Y): 2.335 0.619 -0.867 -0.622 1.114 0.412 RESID 32 (D): -2.445 0.004 0.185 -0.410 0.181 -0.252 RESID 33 (I): 4.279 -0.155 -0.604 1.977 0.701 0.546 RESID 34 (D): 2.632 -0.013 -0.098 -1.155 -1.614 0.950 RESID 35 (L): -2.685 0.130 ----- 0.480 -1.229 0.112 RESID 36 (P): ----- 0.102 0.114 0.796 0.289 ----- RESID 37 (N): -3.220 0.130 -1.734 -0.114 -1.298 -0.319 RESID 38 (K): 3.443 -0.048 0.467 0.737 -0.175 0.327 RESID 39 (K): 0.530 1.097 0.753 -0.383 0.048 0.925 RESID 40 (V): 0.789 0.533 0.379 -0.048 0.417 1.334 RESID 41 (C): -0.463 0.964 2.150 -0.388 0.776 0.156 RESID 42 (I): -2.327 0.245 0.785 1.737 0.058 0.518 RESID 43 (E): 0.566 0.656 1.685 -0.521 -0.083 0.871 RESID 44 (S): -1.768 0.123 -1.314 3.027 0.487 0.189 RESID 45 (E): 0.607 0.330 0.497 -2.118 0.011 0.235 RESID 46 (H): 1.355 -0.139 1.083 1.210 -0.061 -0.016 RESID 47 (S): 0.630 0.247 2.101 -1.515 3.194 0.886 RESID 48 (M): 3.593 -0.946 4.016 4.271 -1.792 0.812 RESID 49 (D): 0.756 -0.296 2.442 2.570 1.125 0.352 RESID 50 (T): 4.490 0.192 1.412 1.901 -0.403 -0.368 RESID 51 (L): 4.665 -0.472 -0.699 0.545 1.824 0.304 RESID 52 (L): 4.050 -0.418 -0.673 0.766 2.319 1.216 RESID 53 (A): -2.508 -0.094 1.059 0.046 0.177 0.208 RESID 54 (T): -1.647 -0.381 -0.842 1.180 -0.436 0.108 RESID 55 (L): -1.418 -0.169 0.748 -0.451 1.449 -0.181 RESID 56 (K): 0.348 -0.039 -0.254 1.637 0.530 0.536 RESID 57 (K): 0.347 0.120 0.335 0.034 0.189 0.015 RESID 58 (T): -2.586 -0.104 0.658 1.597 1.424 -0.265 RESID 59 (G): -1.180 ----- -0.676 -0.176 ----- -0.159 RESID 60 (A): -1.601 0.072 0.198 -0.606 0.393 0.291 RESID 61 (T): 1.090 0.102 0.725 1.834 -0.044 0.136 RESID 62 (V): 3.328 0.849 0.709 0.082 2.035 0.413 RESID 63 (S): -2.738 -0.007 0.190 0.325 0.497 0.640 RESID 64 (Y): -1.079 -0.198 0.808 0.147 0.060 0.315 RESID 65 (L): 2.493 0.130 -0.935 -0.331 -0.632 -0.125 RESID 66 (G): -0.741 ----- -0.468 0.134 ----- -1.774 RESID 67 (L): 0.618 -0.571 0.402 0.769 -0.898 -0.502 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 64 Average Difference: 0.132 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 70 Average Difference: -0.081 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 65 Average Difference: -0.236 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 66 Average Difference: -0.382 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 60 Average Difference: -0.309 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 64 Average Difference: -0.183 +/- 0.517 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.625 -0.372 RESID 2 (P): C 174.299 174.299 175.493 -1.194 RESID 2 (P): CA 63.335 63.335 62.632 0.703 RESID 2 (P): CB 32.633 32.633 33.176 -0.543 RESID 3 (K): N 121.020 121.020 118.878 2.142 RESID 3 (K): HA 4.934 4.934 4.482 0.452 RESID 3 (K): C 175.055 175.055 175.425 -0.370 RESID 3 (K): CA 54.894 54.894 55.898 -1.004 RESID 3 (K): CB 34.382 34.382 33.927 0.455 RESID 3 (K): H 8.038 8.038 8.608 -0.570 RESID 4 (H): N 122.815 122.815 124.157 -1.342 RESID 4 (H): HA 4.959 4.959 4.881 0.078 RESID 4 (H): C 174.771 174.771 174.034 0.737 RESID 4 (H): CA 56.042 56.042 55.257 0.785 RESID 4 (H): CB 35.244 35.244 33.181 2.063 RESID 4 (H): H 8.908 8.908 8.276 0.632 RESID 5 (E): N 122.404 122.404 125.052 -2.648 RESID 5 (E): HA 5.293 5.293 4.564 0.729 RESID 5 (E): C 174.389 174.389 174.449 -0.060 RESID 5 (E): CA 55.848 55.848 55.688 0.160 RESID 5 (E): CB 32.742 32.742 31.611 1.131 RESID 5 (E): H 8.951 8.951 7.601 1.350 RESID 6 (F): N 119.234 119.234 125.367 -6.133 RESID 6 (F): HA 5.185 5.185 5.238 -0.053 RESID 6 (F): C 175.130 175.130 173.733 1.397 RESID 6 (F): CA 56.746 56.746 57.022 -0.276 RESID 6 (F): CB 42.682 42.682 43.908 -1.226 RESID 6 (F): H 9.075 9.075 8.119 0.956 RESID 7 (S): N 118.028 118.028 119.123 -1.095 RESID 7 (S): HA 5.322 5.322 4.730 0.592 RESID 7 (S): C 174.651 174.651 171.991 2.660 RESID 7 (S): CA 56.636 56.636 57.161 -0.525 RESID 7 (S): CB 63.983 63.983 65.137 -1.154 RESID 7 (S): H 9.346 9.346 7.834 1.512 RESID 8 (V): N 125.476 125.476 125.675 -0.199 RESID 8 (V): HA 4.683 4.683 4.839 -0.156 RESID 8 (V): C 174.360 174.360 174.977 -0.617 RESID 8 (V): CA 61.020 61.020 60.509 0.511 RESID 8 (V): CB 35.221 35.221 34.768 0.453 RESID 8 (V): H 8.129 8.129 8.383 -0.254 RESID 9 (D): N 124.989 124.989 127.518 -2.529 RESID 9 (D): HA 4.696 4.696 4.692 0.004 RESID 9 (D): C 175.278 175.278 175.735 -0.457 RESID 9 (D): CA 54.011 54.011 53.626 0.385 RESID 9 (D): CB 40.521 40.521 41.745 -1.224 RESID 9 (D): H 8.285 8.285 8.161 0.124 RESID 10 (M): N 125.927 125.927 124.109 1.818 RESID 10 (M): HA 4.712 4.712 4.414 0.298 RESID 10 (M): C 175.748 175.748 176.197 -0.449 RESID 10 (M): CA 54.825 54.825 56.821 -1.996 RESID 10 (M): CB 34.030 34.030 32.415 1.615 RESID 10 (M): H 8.096 8.096 8.632 -0.536 RESID 11 (T): N 116.339 116.339 119.083 -2.744 RESID 11 (T): HA 4.326 4.326 4.438 -0.112 RESID 11 (T): C 174.832 174.832 175.128 -0.296 RESID 11 (T): CA 63.908 63.908 63.569 0.339 RESID 11 (T): CB 69.529 69.529 69.390 0.139 RESID 11 (T): H 8.886 8.886 8.765 0.121 RESID 12 (C): N 117.534 117.534 122.204 -4.670 RESID 12 (C): HA 4.795 4.795 4.767 0.028 RESID 12 (C): C 174.892 174.892 177.041 -2.149 RESID 12 (C): CA 57.615 57.615 58.489 -0.873 RESID 12 (C): CB 29.481 29.481 27.957 1.524 RESID 12 (C): H 8.183 8.183 8.181 0.002 RESID 13 (G): N 110.516 110.516 111.273 -0.757 RESID 13 (G): C 175.328 175.328 176.086 -0.758 RESID 13 (G): CA 46.581 46.581 47.877 -1.296 RESID 13 (G): H 8.737 8.737 8.376 0.361 RESID 14 (G): N 110.521 110.521 108.713 1.808 RESID 14 (G): C 175.741 175.741 175.610 0.131 RESID 14 (G): CA 46.006 46.006 46.593 -0.586 RESID 14 (G): H 8.677 8.677 8.280 0.397 RESID 15 (C): N 121.304 121.304 120.307 0.997 RESID 15 (C): HA 4.363 4.363 4.299 0.064 RESID 15 (C): C 176.557 176.557 176.620 -0.063 RESID 15 (C): CA 61.356 61.356 61.336 0.021 RESID 15 (C): CB 28.522 28.522 27.884 0.638 RESID 15 (C): H 7.853 7.853 8.325 -0.472 RESID 16 (A): N 121.907 121.907 122.438 -0.531 RESID 16 (A): HA 4.022 4.022 4.075 -0.053 RESID 16 (A): C 180.089 180.089 179.161 0.928 RESID 16 (A): CA 55.794 55.794 55.082 0.712 RESID 16 (A): CB 18.282 18.282 18.031 0.251 RESID 16 (A): H 8.196 8.196 8.681 -0.485 RESID 17 (E): N 118.976 118.976 119.098 -0.122 RESID 17 (E): HA 4.065 4.065 4.026 0.039 RESID 17 (E): C 178.541 178.541 178.315 0.226 RESID 17 (E): CA 59.680 59.680 59.655 0.025 RESID 17 (E): CB 29.181 29.181 29.344 -0.163 RESID 17 (E): H 8.518 8.518 7.964 0.554 RESID 18 (A): N 122.909 122.909 121.451 1.458 RESID 18 (A): HA 4.089 4.089 4.151 -0.062 RESID 18 (A): C 179.665 179.665 179.976 -0.311 RESID 18 (A): CA 55.084 55.084 54.655 0.429 RESID 18 (A): CB 18.145 18.145 18.260 -0.115 RESID 18 (A): H 7.863 7.863 7.303 0.560 RESID 19 (V): N 118.050 118.050 119.024 -0.974 RESID 19 (V): HA 3.297 3.297 3.592 -0.295 RESID 19 (V): C 176.602 176.602 177.703 -1.101 RESID 19 (V): CA 66.301 66.301 66.001 0.300 RESID 19 (V): CB 31.471 31.471 31.286 0.185 RESID 19 (V): H 7.989 7.989 7.999 -0.010 RESID 20 (S): N 113.425 113.425 115.526 -2.101 RESID 20 (S): HA 4.086 4.086 4.069 0.017 RESID 20 (S): C 175.600 175.600 176.821 -1.221 RESID 20 (S): CA 62.064 62.064 61.837 0.227 RESID 20 (S): CB 62.443 62.443 63.036 -0.593 RESID 20 (S): H 7.808 7.808 7.781 0.027 RESID 21 (R): N 119.858 119.858 122.452 -2.594 RESID 21 (R): HA 4.004 4.004 4.042 -0.038 RESID 21 (R): C 180.231 180.231 178.573 1.658 RESID 21 (R): CA 60.070 60.070 59.079 0.991 RESID 21 (R): CB 30.476 30.476 29.922 0.554 RESID 21 (R): H 8.086 8.086 7.617 0.469 RESID 22 (V): N 112.224 112.224 118.570 -6.346 RESID 22 (V): HA 4.022 4.022 3.678 0.344 RESID 22 (V): C 179.211 179.211 177.229 1.982 RESID 22 (V): CA 64.946 64.946 65.404 -0.459 RESID 22 (V): CB 30.663 30.663 31.301 -0.638 RESID 22 (V): H 7.943 7.943 7.319 0.624 RESID 23 (L): N 122.146 122.146 121.203 0.943 RESID 23 (L): HA 3.986 3.986 3.981 0.005 RESID 23 (L): C 178.347 178.347 177.677 0.670 RESID 23 (L): CA 57.249 57.249 57.526 -0.277 RESID 23 (L): CB 40.850 40.850 41.683 -0.833 RESID 23 (L): H 7.692 7.692 7.935 -0.243 RESID 24 (N): N 118.578 118.578 116.453 2.125 RESID 24 (N): HA 4.529 4.529 4.250 0.279 RESID 24 (N): C 178.060 178.060 176.457 1.603 RESID 24 (N): CA 55.606 55.606 56.124 -0.518 RESID 24 (N): CB 37.192 37.192 38.287 -1.095 RESID 24 (N): H 8.683 8.683 7.719 0.964 RESID 25 (K): N 118.395 118.395 118.506 -0.111 RESID 25 (K): HA 4.064 4.064 4.030 0.034 RESID 25 (K): C 177.770 177.770 178.622 -0.852 RESID 25 (K): CA 58.245 58.245 57.981 0.264 RESID 25 (K): CB 32.186 32.186 32.177 0.009 RESID 25 (K): H 7.469 7.469 7.607 -0.138 RESID 26 (L): N 121.105 121.105 118.380 2.725 RESID 26 (L): HA 4.091 4.091 4.246 -0.155 RESID 26 (L): C 178.609 178.609 178.206 0.403 RESID 26 (L): CA 57.742 57.742 56.397 1.345 RESID 26 (L): CB 42.191 42.191 42.139 0.052 RESID 26 (L): H 7.209 7.209 7.385 -0.176 RESID 27 (G): N 104.036 104.036 104.655 -0.619 RESID 27 (G): C 173.508 173.508 175.097 -1.589 RESID 27 (G): CA 44.233 44.233 44.994 -0.761 RESID 27 (G): H 7.691 7.691 8.379 -0.688 RESID 28 (G): N 106.538 106.538 109.012 -2.474 RESID 28 (G): C 175.737 175.737 174.008 1.729 RESID 28 (G): CA 47.618 47.618 45.724 1.894 RESID 28 (G): H 8.603 8.603 7.668 0.935 RESID 29 (V): N 112.116 112.116 114.959 -2.843 RESID 29 (V): HA 4.949 4.949 4.251 0.698 RESID 29 (V): C 174.487 174.487 175.067 -0.580 RESID 29 (V): CA 59.738 59.738 59.126 0.612 RESID 29 (V): CB 36.514 36.514 33.523 2.991 RESID 29 (V): H 7.974 7.974 7.275 0.699 RESID 30 (K): N 124.568 124.568 122.258 2.310 RESID 30 (K): HA 4.648 4.648 4.331 0.317 RESID 30 (K): C 174.964 174.964 175.426 -0.462 RESID 30 (K): CA 56.003 56.003 57.377 -1.374 RESID 30 (K): CB 34.639 34.639 32.548 2.091 RESID 30 (K): H 8.370 8.370 8.546 -0.176 RESID 31 (Y): N 121.504 121.504 119.684 1.820 RESID 31 (Y): HA 5.984 5.984 5.480 0.504 RESID 31 (Y): C 172.758 172.758 173.953 -1.195 RESID 31 (Y): CA 55.124 55.124 54.436 0.688 RESID 31 (Y): CB 42.781 42.781 41.657 1.124 RESID 31 (Y): H 8.531 8.531 8.203 0.328 RESID 32 (D): N 119.262 119.262 120.819 -1.557 RESID 32 (D): HA 4.992 4.992 4.623 0.369 RESID 32 (D): C 174.839 174.839 173.867 0.972 RESID 32 (D): CA 53.283 53.283 53.379 -0.096 RESID 32 (D): CB 44.851 44.851 44.306 0.545 RESID 32 (D): H 8.750 8.750 8.420 0.330 RESID 33 (I): N 124.951 124.951 119.402 5.549 RESID 33 (I): HA 4.359 4.359 4.572 -0.213 RESID 33 (I): C 173.855 173.855 174.748 -0.893 RESID 33 (I): CA 61.932 61.932 60.002 1.930 RESID 33 (I): CB 39.634 39.634 39.736 -0.102 RESID 33 (I): H 9.001 9.001 8.235 0.766 RESID 34 (D): N 130.202 130.202 127.749 2.453 RESID 34 (D): HA 4.975 4.975 5.077 -0.102 RESID 34 (D): C 175.761 175.761 175.826 -0.065 RESID 34 (D): CA 51.809 51.809 52.954 -1.145 RESID 34 (D): CB 41.241 41.241 41.264 -0.023 RESID 34 (D): H 9.033 9.033 8.374 0.659 RESID 35 (L): N 123.830 123.830 124.973 -1.143 RESID 35 (L): HA 4.310 4.310 4.291 0.019 RESID 35 (L): CA 59.862 59.862 59.628 0.234 RESID 35 (L): CB 39.352 39.352 40.502 -1.150 RESID 35 (L): H 8.888 8.888 8.788 0.100 RESID 36 (P): HA 4.296 4.296 4.277 0.019 RESID 36 (P): C 177.959 177.959 177.467 0.492 RESID 36 (P): CA 66.386 66.386 65.153 1.233 RESID 36 (P): CB 31.493 31.493 31.541 -0.048 RESID 37 (N): N 110.308 110.308 113.771 -3.463 RESID 37 (N): HA 4.899 4.899 4.795 0.104 RESID 37 (N): C 172.880 172.880 174.807 -1.927 RESID 37 (N): CA 52.608 52.608 53.051 -0.443 RESID 37 (N): CB 38.545 38.545 39.760 -1.215 RESID 37 (N): H 7.255 7.255 7.472 -0.217 RESID 38 (K): N 119.648 119.648 114.628 5.020 RESID 38 (K): HA 3.832 3.832 3.860 -0.028 RESID 38 (K): C 175.375 175.375 175.027 0.348 RESID 38 (K): CA 58.228 58.228 57.474 0.754 RESID 38 (K): CB 29.452 29.452 29.381 0.071 RESID 38 (K): H 8.328 8.328 7.959 0.369 RESID 39 (K): N 116.950 116.950 116.314 0.636 RESID 39 (K): HA 5.654 5.654 4.621 1.033 RESID 39 (K): C 174.797 174.797 174.258 0.539 RESID 39 (K): CA 54.904 54.904 55.119 -0.215 RESID 39 (K): CB 37.619 37.619 37.439 0.180 RESID 39 (K): H 8.203 8.203 7.520 0.683 RESID 40 (V): N 121.279 121.279 120.658 0.621 RESID 40 (V): HA 4.974 4.974 4.721 0.253 RESID 40 (V): C 173.992 173.992 174.547 -0.555 RESID 40 (V): CA 60.691 60.691 60.968 -0.277 RESID 40 (V): CB 35.817 35.817 34.021 1.796 RESID 40 (V): H 9.115 9.115 8.095 1.020 RESID 41 (C): N 126.779 126.779 127.457 -0.678 RESID 41 (C): HA 5.635 5.635 4.758 0.877 RESID 41 (C): C 174.839 174.839 173.361 1.478 RESID 41 (C): CA 56.971 56.971 57.646 -0.675 RESID 41 (C): CB 29.139 29.139 28.463 0.676 RESID 41 (C): H 8.767 8.767 8.252 0.515 RESID 42 (I): N 125.941 125.941 129.421 -3.480 RESID 42 (I): HA 4.979 4.979 4.854 0.125 RESID 42 (I): C 174.113 174.113 173.348 0.765 RESID 42 (I): CA 61.229 61.229 59.886 1.343 RESID 42 (I): CB 42.439 42.439 41.513 0.926 RESID 42 (I): H 9.697 9.697 8.299 1.398 RESID 43 (E): N 130.488 130.488 130.259 0.229 RESID 43 (E): HA 5.456 5.456 4.934 0.522 RESID 43 (E): C 176.185 176.185 174.544 1.641 RESID 43 (E): CA 54.885 54.885 55.397 -0.512 RESID 43 (E): CB 32.026 32.026 32.148 -0.122 RESID 43 (E): H 9.510 9.510 8.763 0.747 RESID 44 (S): N 119.391 119.391 121.116 -1.725 RESID 44 (S): HA 4.868 4.868 4.733 0.135 RESID 44 (S): C 173.026 173.026 174.514 -1.488 RESID 44 (S): CA 59.104 59.104 57.109 1.995 RESID 44 (S): CB 66.159 66.159 66.528 -0.369 RESID 44 (S): H 8.681 8.681 7.994 0.687 RESID 45 (E): N 121.420 121.420 121.665 -0.245 RESID 45 (E): HA 4.554 4.554 4.117 0.437 RESID 45 (E): C 177.473 177.473 177.221 0.252 RESID 45 (E): CA 56.207 56.207 59.435 -3.228 RESID 45 (E): CB 29.851 29.851 29.912 -0.061 RESID 45 (E): H 9.026 9.026 9.004 0.022 RESID 46 (H): N 119.653 119.653 116.706 2.947 RESID 46 (H): HA 4.643 4.643 4.588 0.055 RESID 46 (H): C 175.514 175.514 174.041 1.473 RESID 46 (H): CA 56.915 56.915 56.470 0.445 RESID 46 (H): CB 31.725 31.725 30.449 1.276 RESID 46 (H): H 8.423 8.423 7.854 0.569 RESID 47 (S): N 116.562 116.562 115.835 0.727 RESID 47 (S): HA 4.349 4.349 4.069 0.280 RESID 47 (S): C 174.638 174.638 173.369 1.269 RESID 47 (S): CA 57.438 57.438 59.035 -1.597 RESID 47 (S): CB 65.022 65.022 62.522 2.500 RESID 47 (S): H 9.093 9.093 8.350 0.743 RESID 48 (M): N 121.402 121.402 120.093 1.309 RESID 48 (M): HA 3.412 3.412 4.367 -0.955 RESID 48 (M): C 177.797 177.797 173.529 4.268 RESID 48 (M): CA 60.298 60.298 56.257 4.041 RESID 48 (M): CB 30.776 30.776 33.125 -2.349 RESID 48 (M): H 8.920 8.920 7.846 1.074 RESID 49 (D): N 116.251 116.251 115.275 0.976 RESID 49 (D): HA 4.202 4.202 4.446 -0.244 RESID 49 (D): C 179.291 179.291 176.324 2.967 RESID 49 (D): CA 57.555 57.555 54.824 2.731 RESID 49 (D): CB 40.852 40.852 39.553 1.299 RESID 49 (D): H 8.345 8.345 8.142 0.203 RESID 50 (T): N 120.023 120.023 115.668 4.355 RESID 50 (T): HA 4.305 4.305 4.123 0.182 RESID 50 (T): C 177.416 177.416 176.052 1.364 RESID 50 (T): CA 66.392 66.392 65.381 1.011 RESID 50 (T): CB 68.452 68.452 68.745 -0.293 RESID 50 (T): H 8.019 8.019 8.046 -0.027 RESID 51 (L): N 124.562 124.562 120.399 4.163 RESID 51 (L): HA 3.508 3.508 3.990 -0.482 RESID 51 (L): C 177.386 177.386 178.418 -1.032 RESID 51 (L): CA 58.463 58.463 57.893 0.570 RESID 51 (L): CB 42.368 42.368 40.058 2.310 RESID 51 (L): H 8.043 8.043 7.917 0.126 RESID 52 (L): N 120.718 120.718 116.918 3.800 RESID 52 (L): HA 3.546 3.546 4.200 -0.654 RESID 52 (L): C 178.065 178.065 178.839 -0.774 RESID 52 (L): CA 58.471 58.471 57.528 0.943 RESID 52 (L): CB 42.701 42.701 40.594 2.107 RESID 52 (L): H 8.993 8.993 7.503 1.490 RESID 53 (A): N 118.641 118.641 121.939 -3.298 RESID 53 (A): HA 3.913 3.913 3.944 -0.031 RESID 53 (A): C 180.677 180.677 179.601 1.076 RESID 53 (A): CA 55.035 55.035 55.242 -0.207 RESID 53 (A): CB 18.169 18.169 18.016 0.153 RESID 53 (A): H 7.859 7.859 7.735 0.124 RESID 54 (T): N 114.407 114.407 115.451 -1.044 RESID 54 (T): HA 3.662 3.662 3.979 -0.317 RESID 54 (T): C 175.694 175.694 176.612 -0.918 RESID 54 (T): CA 67.449 67.449 67.032 0.417 RESID 54 (T): CB 68.226 68.226 68.810 -0.584 RESID 54 (T): H 7.688 7.688 7.500 0.188 RESID 55 (L): N 119.491 119.491 121.296 -1.805 RESID 55 (L): HA 3.802 3.802 4.000 -0.198 RESID 55 (L): C 179.660 179.660 179.123 0.537 RESID 55 (L): CA 57.851 57.851 57.911 -0.060 RESID 55 (L): CB 43.007 43.007 41.835 1.172 RESID 55 (L): H 8.104 8.104 8.049 0.055 RESID 56 (K): N 119.317 119.317 118.954 0.363 RESID 56 (K): HA 3.969 3.969 4.111 -0.142 RESID 56 (K): C 179.227 179.227 179.016 0.211 RESID 56 (K): CA 59.776 59.776 58.279 1.497 RESID 56 (K): CB 32.222 32.222 31.947 0.275 RESID 56 (K): H 8.333 8.333 8.468 -0.135 RESID 57 (K): N 120.188 120.188 118.830 1.358 RESID 57 (K): HA 4.162 4.162 4.015 0.147 RESID 57 (K): C 178.128 178.128 178.154 -0.026 RESID 57 (K): CA 59.083 59.083 59.113 -0.030 RESID 57 (K): CB 32.452 32.452 31.593 0.859 RESID 57 (K): H 7.646 7.646 7.590 0.056 RESID 58 (T): N 106.563 106.563 109.154 -2.591 RESID 58 (T): HA 4.277 4.277 4.368 -0.091 RESID 58 (T): C 175.933 175.933 175.885 0.048 RESID 58 (T): CA 63.742 63.742 62.775 0.967 RESID 58 (T): CB 71.108 71.108 69.920 1.188 RESID 58 (T): H 7.483 7.483 7.651 -0.168 RESID 59 (G): N 108.569 108.569 110.714 -2.145 RESID 59 (G): C 173.171 173.171 173.722 -0.551 RESID 59 (G): CA 44.991 44.991 44.856 0.135 RESID 59 (G): H 7.774 7.774 8.193 -0.419 RESID 60 (A): N 122.420 122.420 123.895 -1.475 RESID 60 (A): HA 4.506 4.506 4.543 -0.037 RESID 60 (A): C 177.155 177.155 177.153 0.002 RESID 60 (A): CA 51.055 51.055 51.490 -0.435 RESID 60 (A): CB 20.308 20.308 20.029 0.279 RESID 60 (A): H 7.524 7.524 7.396 0.128 RESID 61 (T): N 117.690 117.690 115.818 1.872 RESID 61 (T): HA 4.321 4.321 4.169 0.152 RESID 61 (T): C 174.635 174.635 173.923 0.712 RESID 61 (T): CA 63.922 63.922 62.738 1.184 RESID 61 (T): CB 68.904 68.904 69.200 -0.296 RESID 61 (T): H 8.491 8.491 8.207 0.284 RESID 62 (V): N 129.030 129.030 118.874 10.156 RESID 62 (V): HA 5.314 5.314 4.912 0.402 RESID 62 (V): C 174.947 174.947 175.230 -0.283 RESID 62 (V): CA 60.315 60.315 59.472 0.843 RESID 62 (V): CB 35.664 35.664 35.169 0.495 RESID 62 (V): H 8.709 8.709 8.019 0.690 RESID 63 (S): N 119.588 119.588 118.095 1.493 RESID 63 (S): HA 4.865 4.865 4.536 0.329 RESID 63 (S): C 173.019 173.019 172.579 0.440 RESID 63 (S): CA 57.347 57.347 56.761 0.586 RESID 63 (S): CB 65.605 65.605 64.465 1.140 RESID 63 (S): H 8.988 8.988 7.394 1.594 RESID 64 (Y): N 125.400 125.400 130.328 -4.928 RESID 64 (Y): HA 4.579 4.579 4.979 -0.400 RESID 64 (Y): C 175.523 175.523 174.771 0.752 RESID 64 (Y): CA 57.454 57.454 57.954 -0.500 RESID 64 (Y): CB 39.022 39.022 38.242 0.780 RESID 64 (Y): H 9.391 9.391 8.966 0.425 RESID 65 (L): N 128.500 128.500 130.169 -1.669 RESID 65 (L): HA 4.319 4.319 4.023 0.296 RESID 65 (L): C 176.473 176.473 176.804 -0.331 RESID 65 (L): CA 54.677 54.677 55.470 -0.793 RESID 65 (L): CB 42.058 42.058 42.514 -0.456 RESID 65 (L): H 8.304 8.304 8.583 -0.279 RESID 66 (G): N 105.737 105.737 102.550 3.187 RESID 66 (G): C 171.330 171.330 171.772 -0.442 RESID 66 (G): CA 45.036 45.036 44.627 0.409 RESID 66 (G): H 5.977 5.977 7.078 -1.101 RESID 67 (L): N 120.133 120.133 121.214 -1.081 RESID 67 (L): HA 4.782 4.782 4.751 0.031 RESID 67 (L): C 177.339 177.339 177.472 -0.133 RESID 67 (L): CA 54.376 54.376 54.033 0.343 RESID 67 (L): CB 43.881 43.881 44.819 -0.938 RESID 67 (L): H 7.947 7.947 8.577 -0.630 N HA C CA CB H RESID 3 (K): 2.142 0.452 -0.370 -1.004 0.455 -0.570 RESID 4 (H): -1.342 0.078 0.737 0.785 2.063 0.632 RESID 5 (E): -2.648 0.729 -0.060 0.160 1.131 1.350 RESID 6 (F): -6.133 -0.053 1.397 -0.276 -1.226 0.956 RESID 7 (S): -1.095 0.592 2.660 -0.525 -1.154 1.512 RESID 8 (V): -0.199 -0.156 -0.617 0.511 0.453 -0.254 RESID 9 (D): -2.529 0.004 -0.457 0.385 -1.224 0.124 RESID 10 (M): 1.818 0.298 -0.449 -1.996 1.615 -0.536 RESID 11 (T): -2.744 -0.112 -0.296 0.339 0.139 0.121 RESID 12 (C): -4.670 0.028 -2.149 -0.873 1.524 0.002 RESID 13 (G): -0.757 ----- -0.758 -1.296 ----- 0.361 RESID 14 (G): 1.808 ----- 0.131 -0.586 ----- 0.397 RESID 15 (C): 0.997 0.064 -0.063 0.021 0.638 -0.472 RESID 16 (A): -0.531 -0.053 0.928 0.712 0.251 -0.485 RESID 17 (E): -0.122 0.039 0.226 0.025 -0.163 0.554 RESID 18 (A): 1.458 -0.062 -0.311 0.429 -0.115 0.560 RESID 19 (V): -0.974 -0.295 -1.101 0.300 0.185 -0.010 RESID 20 (S): -2.101 0.017 -1.221 0.227 -0.593 0.027 RESID 21 (R): -2.594 -0.038 1.658 0.991 0.554 0.469 RESID 22 (V): -6.346 0.344 1.982 -0.459 -0.638 0.624 RESID 23 (L): 0.943 0.005 0.670 -0.277 -0.833 -0.243 RESID 24 (N): 2.125 0.279 1.603 -0.518 -1.095 0.964 RESID 25 (K): -0.111 0.034 -0.852 0.264 0.009 -0.138 RESID 26 (L): 2.725 -0.155 0.403 1.345 0.052 -0.176 RESID 27 (G): -0.619 ----- -1.589 -0.761 ----- -0.688 RESID 28 (G): -2.474 ----- 1.729 1.894 ----- 0.935 RESID 29 (V): -2.843 0.698 -0.580 0.612 2.991 0.699 RESID 30 (K): 2.310 0.317 -0.462 -1.374 2.091 -0.176 RESID 31 (Y): 1.820 0.504 -1.195 0.688 1.124 0.328 RESID 32 (D): -1.557 0.369 0.972 -0.096 0.545 0.330 RESID 33 (I): 5.549 -0.213 -0.893 1.930 -0.102 0.766 RESID 34 (D): 2.453 -0.102 -0.065 -1.145 -0.023 0.659 RESID 35 (L): -1.143 0.019 ----- 0.234 -1.150 0.100 RESID 36 (P): ----- 0.019 0.492 1.233 -0.048 ----- RESID 37 (N): -3.463 0.104 -1.927 -0.443 -1.215 -0.217 RESID 38 (K): 5.020 -0.028 0.348 0.754 0.071 0.369 RESID 39 (K): 0.636 1.033 0.539 -0.215 0.180 0.683 RESID 40 (V): 0.621 0.253 -0.555 -0.277 1.796 1.020 RESID 41 (C): -0.678 0.877 1.478 -0.675 0.676 0.515 RESID 42 (I): -3.480 0.125 0.765 1.343 0.926 1.398 RESID 43 (E): 0.229 0.522 1.641 -0.512 -0.122 0.747 RESID 44 (S): -1.725 0.135 -1.488 1.995 -0.369 0.687 RESID 45 (E): -0.245 0.437 0.252 -3.228 -0.061 0.022 RESID 46 (H): 2.947 0.055 1.473 0.445 1.276 0.569 RESID 47 (S): 0.727 0.280 1.269 -1.597 2.500 0.743 RESID 48 (M): 1.309 -0.955 4.268 4.041 -2.349 1.074 RESID 49 (D): 0.976 -0.244 2.967 2.731 1.299 0.203 RESID 50 (T): 4.355 0.182 1.364 1.011 -0.293 -0.027 RESID 51 (L): 4.163 -0.482 -1.032 0.570 2.310 0.126 RESID 52 (L): 3.800 -0.654 -0.774 0.943 2.107 1.490 RESID 53 (A): -3.298 -0.031 1.076 -0.207 0.153 0.124 RESID 54 (T): -1.044 -0.317 -0.918 0.417 -0.584 0.188 RESID 55 (L): -1.805 -0.198 0.537 -0.060 1.172 0.055 RESID 56 (K): 0.363 -0.142 0.211 1.497 0.275 -0.135 RESID 57 (K): 1.358 0.147 -0.026 -0.030 0.859 0.056 RESID 58 (T): -2.591 -0.091 0.048 0.967 1.188 -0.168 RESID 59 (G): -2.145 ----- -0.551 0.135 ----- -0.419 RESID 60 (A): -1.475 -0.037 0.002 -0.435 0.279 0.128 RESID 61 (T): 1.872 0.152 0.712 1.184 -0.296 0.284 RESID 62 (V): 10.156 0.402 -0.283 0.843 0.495 0.690 RESID 63 (S): 1.493 0.329 0.440 0.586 1.140 1.594 RESID 64 (Y): -4.928 -0.400 0.752 -0.500 0.780 0.425 RESID 65 (L): -1.669 0.296 -0.331 -0.793 -0.456 -0.279 RESID 66 (G): 3.187 ----- -0.442 0.409 ----- -1.101 RESID 67 (L): -1.081 0.031 -0.133 0.343 -0.938 -0.630 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 64 Average Difference: 0.059 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 70 Average Difference: -0.107 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 65 Average Difference: -0.194 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 66 Average Difference: -0.210 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 60 Average Difference: -0.329 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 64 Average Difference: -0.296 +/- 0.580 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.493 -0.240 RESID 2 (P): C 174.299 174.299 175.480 -1.181 RESID 2 (P): CA 63.335 63.335 62.851 0.484 RESID 2 (P): CB 32.633 32.633 32.132 0.501 RESID 3 (K): N 121.020 121.020 119.617 1.403 RESID 3 (K): HA 4.934 4.934 4.431 0.503 RESID 3 (K): C 175.055 175.055 175.418 -0.363 RESID 3 (K): CA 54.894 54.894 56.126 -1.232 RESID 3 (K): CB 34.382 34.382 34.043 0.339 RESID 3 (K): H 8.038 8.038 8.493 -0.455 RESID 4 (H): N 122.815 122.815 121.850 0.965 RESID 4 (H): HA 4.959 4.959 4.919 0.040 RESID 4 (H): C 174.771 174.771 173.359 1.412 RESID 4 (H): CA 56.042 56.042 55.127 0.915 RESID 4 (H): CB 35.244 35.244 33.214 2.030 RESID 4 (H): H 8.908 8.908 8.703 0.205 RESID 5 (E): N 122.404 122.404 126.252 -3.848 RESID 5 (E): HA 5.293 5.293 4.984 0.309 RESID 5 (E): C 174.389 174.389 175.057 -0.668 RESID 5 (E): CA 55.848 55.848 55.715 0.133 RESID 5 (E): CB 32.742 32.742 33.004 -0.262 RESID 5 (E): H 8.951 8.951 8.763 0.188 RESID 6 (F): N 119.234 119.234 124.308 -5.074 RESID 6 (F): HA 5.185 5.185 5.002 0.183 RESID 6 (F): C 175.130 175.130 174.146 0.984 RESID 6 (F): CA 56.746 56.746 56.444 0.302 RESID 6 (F): CB 42.682 42.682 43.793 -1.111 RESID 6 (F): H 9.075 9.075 8.482 0.593 RESID 7 (S): N 118.028 118.028 118.275 -0.247 RESID 7 (S): HA 5.322 5.322 4.749 0.573 RESID 7 (S): C 174.651 174.651 172.522 2.129 RESID 7 (S): CA 56.636 56.636 57.777 -1.141 RESID 7 (S): CB 63.983 63.983 64.144 -0.161 RESID 7 (S): H 9.346 9.346 8.957 0.389 RESID 8 (V): N 125.476 125.476 125.585 -0.109 RESID 8 (V): HA 4.683 4.683 4.790 -0.107 RESID 8 (V): C 174.360 174.360 174.196 0.164 RESID 8 (V): CA 61.020 61.020 59.973 1.047 RESID 8 (V): CB 35.221 35.221 35.470 -0.249 RESID 8 (V): H 8.129 8.129 8.501 -0.372 RESID 9 (D): N 124.989 124.989 129.806 -4.817 RESID 9 (D): HA 4.696 4.696 4.816 -0.120 RESID 9 (D): C 175.278 175.278 175.544 -0.266 RESID 9 (D): CA 54.011 54.011 53.898 0.113 RESID 9 (D): CB 40.521 40.521 41.870 -1.349 RESID 9 (D): H 8.285 8.285 8.115 0.170 RESID 10 (M): N 125.927 125.927 123.440 2.487 RESID 10 (M): HA 4.712 4.712 4.640 0.072 RESID 10 (M): C 175.748 175.748 175.878 -0.130 RESID 10 (M): CA 54.825 54.825 55.114 -0.289 RESID 10 (M): CB 34.030 34.030 31.370 2.660 RESID 10 (M): H 8.096 8.096 8.577 -0.481 RESID 11 (T): N 116.339 116.339 118.843 -2.504 RESID 11 (T): HA 4.326 4.326 4.527 -0.201 RESID 11 (T): C 174.832 174.832 175.249 -0.417 RESID 11 (T): CA 63.908 63.908 63.289 0.619 RESID 11 (T): CB 69.529 69.529 69.809 -0.280 RESID 11 (T): H 8.886 8.886 8.828 0.058 RESID 12 (C): N 117.534 117.534 122.312 -4.778 RESID 12 (C): HA 4.795 4.795 4.687 0.108 RESID 12 (C): C 174.892 174.892 176.457 -1.565 RESID 12 (C): CA 57.615 57.615 58.758 -1.143 RESID 12 (C): CB 29.481 29.481 26.924 2.557 RESID 12 (C): H 8.183 8.183 8.359 -0.176 RESID 13 (G): N 110.516 110.516 111.027 -0.511 RESID 13 (G): C 175.328 175.328 176.069 -0.741 RESID 13 (G): CA 46.581 46.581 47.786 -1.205 RESID 13 (G): H 8.737 8.737 8.351 0.386 RESID 14 (G): N 110.521 110.521 108.713 1.808 RESID 14 (G): C 175.741 175.741 175.937 -0.196 RESID 14 (G): CA 46.006 46.006 47.000 -0.994 RESID 14 (G): H 8.677 8.677 8.553 0.124 RESID 15 (C): N 121.304 121.304 120.630 0.674 RESID 15 (C): HA 4.363 4.363 4.552 -0.189 RESID 15 (C): C 176.557 176.557 176.557 0.000 RESID 15 (C): CA 61.356 61.356 59.023 2.333 RESID 15 (C): CB 28.522 28.522 26.601 1.921 RESID 15 (C): H 7.853 7.853 8.304 -0.451 RESID 16 (A): N 121.907 121.907 123.805 -1.898 RESID 16 (A): HA 4.022 4.022 4.114 -0.092 RESID 16 (A): C 180.089 180.089 179.368 0.721 RESID 16 (A): CA 55.794 55.794 54.981 0.813 RESID 16 (A): CB 18.282 18.282 18.045 0.237 RESID 16 (A): H 8.196 8.196 8.722 -0.526 RESID 17 (E): N 118.976 118.976 118.949 0.027 RESID 17 (E): HA 4.065 4.065 4.037 0.028 RESID 17 (E): C 178.541 178.541 178.254 0.287 RESID 17 (E): CA 59.680 59.680 59.556 0.124 RESID 17 (E): CB 29.181 29.181 29.351 -0.170 RESID 17 (E): H 8.518 8.518 7.923 0.595 RESID 18 (A): N 122.909 122.909 120.867 2.042 RESID 18 (A): HA 4.089 4.089 4.105 -0.016 RESID 18 (A): C 179.665 179.665 179.955 -0.290 RESID 18 (A): CA 55.084 55.084 54.711 0.373 RESID 18 (A): CB 18.145 18.145 18.146 -0.001 RESID 18 (A): H 7.863 7.863 7.403 0.460 RESID 19 (V): N 118.050 118.050 119.581 -1.531 RESID 19 (V): HA 3.297 3.297 3.627 -0.330 RESID 19 (V): C 176.602 176.602 178.172 -1.570 RESID 19 (V): CA 66.301 66.301 65.945 0.356 RESID 19 (V): CB 31.471 31.471 31.269 0.202 RESID 19 (V): H 7.989 7.989 8.068 -0.079 RESID 20 (S): N 113.425 113.425 115.664 -2.239 RESID 20 (S): HA 4.086 4.086 4.101 -0.015 RESID 20 (S): C 175.600 175.600 176.915 -1.315 RESID 20 (S): CA 62.064 62.064 61.706 0.358 RESID 20 (S): CB 62.443 62.443 62.906 -0.463 RESID 20 (S): H 7.808 7.808 7.803 0.005 RESID 21 (R): N 119.858 119.858 121.832 -1.974 RESID 21 (R): HA 4.004 4.004 3.952 0.052 RESID 21 (R): C 180.231 180.231 178.605 1.626 RESID 21 (R): CA 60.070 60.070 58.789 1.281 RESID 21 (R): CB 30.476 30.476 29.921 0.555 RESID 21 (R): H 8.086 8.086 7.577 0.509 RESID 22 (V): N 112.224 112.224 117.996 -5.772 RESID 22 (V): HA 4.022 4.022 3.708 0.314 RESID 22 (V): C 179.211 179.211 176.863 2.348 RESID 22 (V): CA 64.946 64.946 64.956 -0.010 RESID 22 (V): CB 30.663 30.663 31.445 -0.782 RESID 22 (V): H 7.943 7.943 7.538 0.405 RESID 23 (L): N 122.146 122.146 122.410 -0.264 RESID 23 (L): HA 3.986 3.986 4.029 -0.043 RESID 23 (L): C 178.347 178.347 178.176 0.171 RESID 23 (L): CA 57.249 57.249 57.383 -0.134 RESID 23 (L): CB 40.850 40.850 41.439 -0.589 RESID 23 (L): H 7.692 7.692 8.023 -0.331 RESID 24 (N): N 118.578 118.578 116.654 1.924 RESID 24 (N): HA 4.529 4.529 4.311 0.218 RESID 24 (N): C 178.060 178.060 176.830 1.230 RESID 24 (N): CA 55.606 55.606 56.196 -0.590 RESID 24 (N): CB 37.192 37.192 38.093 -0.901 RESID 24 (N): H 8.683 8.683 7.943 0.740 RESID 25 (K): N 118.395 118.395 119.627 -1.232 RESID 25 (K): HA 4.064 4.064 4.083 -0.019 RESID 25 (K): C 177.770 177.770 178.736 -0.966 RESID 25 (K): CA 58.245 58.245 58.557 -0.312 RESID 25 (K): CB 32.186 32.186 32.318 -0.132 RESID 25 (K): H 7.469 7.469 7.470 -0.001 RESID 26 (L): N 121.105 121.105 118.853 2.252 RESID 26 (L): HA 4.091 4.091 4.176 -0.085 RESID 26 (L): C 178.609 178.609 177.745 0.864 RESID 26 (L): CA 57.742 57.742 56.516 1.226 RESID 26 (L): CB 42.191 42.191 41.975 0.216 RESID 26 (L): H 7.209 7.209 7.421 -0.212 RESID 27 (G): N 104.036 104.036 102.540 1.496 RESID 27 (G): C 173.508 173.508 174.821 -1.313 RESID 27 (G): CA 44.233 44.233 44.959 -0.726 RESID 27 (G): H 7.691 7.691 8.181 -0.490 RESID 28 (G): N 106.538 106.538 108.658 -2.120 RESID 28 (G): C 175.737 175.737 174.019 1.718 RESID 28 (G): CA 47.618 47.618 46.011 1.607 RESID 28 (G): H 8.603 8.603 7.708 0.895 RESID 29 (V): N 112.116 112.116 116.155 -4.039 RESID 29 (V): HA 4.949 4.949 4.481 0.468 RESID 29 (V): C 174.487 174.487 175.796 -1.309 RESID 29 (V): CA 59.738 59.738 58.981 0.757 RESID 29 (V): CB 36.514 36.514 33.783 2.731 RESID 29 (V): H 7.974 7.974 7.475 0.499 RESID 30 (K): N 124.568 124.568 120.173 4.395 RESID 30 (K): HA 4.648 4.648 4.330 0.318 RESID 30 (K): C 174.964 174.964 175.443 -0.479 RESID 30 (K): CA 56.003 56.003 57.641 -1.638 RESID 30 (K): CB 34.639 34.639 32.455 2.184 RESID 30 (K): H 8.370 8.370 8.645 -0.275 RESID 31 (Y): N 121.504 121.504 118.104 3.400 RESID 31 (Y): HA 5.984 5.984 5.501 0.483 RESID 31 (Y): C 172.758 172.758 173.759 -1.001 RESID 31 (Y): CA 55.124 55.124 55.909 -0.785 RESID 31 (Y): CB 42.781 42.781 41.874 0.907 RESID 31 (Y): H 8.531 8.531 8.339 0.192 RESID 32 (D): N 119.262 119.262 120.888 -1.626 RESID 32 (D): HA 4.992 4.992 4.598 0.394 RESID 32 (D): C 174.839 174.839 174.027 0.812 RESID 32 (D): CA 53.283 53.283 53.823 -0.540 RESID 32 (D): CB 44.851 44.851 44.613 0.238 RESID 32 (D): H 8.750 8.750 8.507 0.243 RESID 33 (I): N 124.951 124.951 120.293 4.658 RESID 33 (I): HA 4.359 4.359 4.576 -0.217 RESID 33 (I): C 173.855 173.855 174.440 -0.585 RESID 33 (I): CA 61.932 61.932 59.852 2.080 RESID 33 (I): CB 39.634 39.634 39.032 0.601 RESID 33 (I): H 9.001 9.001 8.352 0.649 RESID 34 (D): N 130.202 130.202 128.823 1.379 RESID 34 (D): HA 4.975 4.975 5.003 -0.028 RESID 34 (D): C 175.761 175.761 175.923 -0.162 RESID 34 (D): CA 51.809 51.809 53.497 -1.688 RESID 34 (D): CB 41.241 41.241 41.840 -0.599 RESID 34 (D): H 9.033 9.033 8.750 0.283 RESID 35 (L): N 123.830 123.830 124.621 -0.791 RESID 35 (L): HA 4.310 4.310 4.238 0.072 RESID 35 (L): CA 59.862 59.862 59.274 0.588 RESID 35 (L): CB 39.352 39.352 39.645 -0.292 RESID 35 (L): H 8.888 8.888 8.721 0.167 RESID 36 (P): HA 4.296 4.296 4.259 0.037 RESID 36 (P): C 177.959 177.959 177.572 0.387 RESID 36 (P): CA 66.386 66.386 65.212 1.174 RESID 36 (P): CB 31.493 31.493 31.005 0.489 RESID 37 (N): N 110.308 110.308 113.909 -3.601 RESID 37 (N): HA 4.899 4.899 4.749 0.150 RESID 37 (N): C 172.880 172.880 174.574 -1.694 RESID 37 (N): CA 52.608 52.608 52.856 -0.248 RESID 37 (N): CB 38.545 38.545 39.201 -0.656 RESID 37 (N): H 7.255 7.255 8.358 -1.103 RESID 38 (K): N 119.648 119.648 116.199 3.449 RESID 38 (K): HA 3.832 3.832 3.913 -0.081 RESID 38 (K): C 175.375 175.375 174.973 0.402 RESID 38 (K): CA 58.228 58.228 57.177 1.051 RESID 38 (K): CB 29.452 29.452 29.504 -0.052 RESID 38 (K): H 8.328 8.328 7.686 0.642 RESID 39 (K): N 116.950 116.950 116.509 0.441 RESID 39 (K): HA 5.654 5.654 4.695 0.959 RESID 39 (K): C 174.797 174.797 174.402 0.395 RESID 39 (K): CA 54.904 54.904 54.935 -0.031 RESID 39 (K): CB 37.619 37.619 37.273 0.346 RESID 39 (K): H 8.203 8.203 7.584 0.619 RESID 40 (V): N 121.279 121.279 121.264 0.015 RESID 40 (V): HA 4.974 4.974 5.031 -0.057 RESID 40 (V): C 173.992 173.992 174.632 -0.640 RESID 40 (V): CA 60.691 60.691 60.967 -0.276 RESID 40 (V): CB 35.817 35.817 34.889 0.928 RESID 40 (V): H 9.115 9.115 8.125 0.990 RESID 41 (C): N 126.779 126.779 126.187 0.592 RESID 41 (C): HA 5.635 5.635 4.970 0.665 RESID 41 (C): C 174.839 174.839 173.709 1.130 RESID 41 (C): CA 56.971 56.971 57.227 -0.256 RESID 41 (C): CB 29.139 29.139 27.923 1.216 RESID 41 (C): H 8.767 8.767 8.564 0.203 RESID 42 (I): N 125.941 125.941 123.700 2.241 RESID 42 (I): HA 4.979 4.979 4.964 0.015 RESID 42 (I): C 174.113 174.113 173.635 0.478 RESID 42 (I): CA 61.229 61.229 59.169 2.060 RESID 42 (I): CB 42.439 42.439 41.751 0.688 RESID 42 (I): H 9.697 9.697 9.150 0.547 RESID 43 (E): N 130.488 130.488 129.821 0.667 RESID 43 (E): HA 5.456 5.456 4.812 0.644 RESID 43 (E): C 176.185 176.185 174.544 1.641 RESID 43 (E): CA 54.885 54.885 55.359 -0.474 RESID 43 (E): CB 32.026 32.026 31.674 0.352 RESID 43 (E): H 9.510 9.510 8.368 1.142 RESID 44 (S): N 119.391 119.391 121.623 -2.232 RESID 44 (S): HA 4.868 4.868 4.785 0.083 RESID 44 (S): C 173.026 173.026 175.027 -2.001 RESID 44 (S): CA 59.104 59.104 56.580 2.525 RESID 44 (S): CB 66.159 66.159 64.670 1.489 RESID 44 (S): H 8.681 8.681 8.663 0.018 RESID 45 (E): N 121.420 121.420 122.302 -0.882 RESID 45 (E): HA 4.554 4.554 4.427 0.127 RESID 45 (E): C 177.473 177.473 176.875 0.598 RESID 45 (E): CA 56.207 56.207 58.313 -2.106 RESID 45 (E): CB 29.851 29.851 29.754 0.097 RESID 45 (E): H 9.026 9.026 8.807 0.219 RESID 46 (H): N 119.653 119.653 118.051 1.602 RESID 46 (H): HA 4.643 4.643 4.627 0.016 RESID 46 (H): C 175.514 175.514 174.776 0.738 RESID 46 (H): CA 56.915 56.915 56.532 0.383 RESID 46 (H): CB 31.725 31.725 31.231 0.494 RESID 46 (H): H 8.423 8.423 7.909 0.514 RESID 47 (S): N 116.562 116.562 114.856 1.706 RESID 47 (S): HA 4.349 4.349 4.245 0.104 RESID 47 (S): C 174.638 174.638 174.191 0.447 RESID 47 (S): CA 57.438 57.438 59.743 -2.305 RESID 47 (S): CB 65.022 65.022 63.036 1.986 RESID 47 (S): H 9.093 9.093 8.209 0.884 RESID 48 (M): N 121.402 121.402 122.554 -1.152 RESID 48 (M): HA 3.412 3.412 4.065 -0.653 RESID 48 (M): C 177.797 177.797 174.380 3.417 RESID 48 (M): CA 60.298 60.298 56.242 4.056 RESID 48 (M): CB 30.776 30.776 32.678 -1.901 RESID 48 (M): H 8.920 8.920 8.079 0.841 RESID 49 (D): N 116.251 116.251 116.838 -0.587 RESID 49 (D): HA 4.202 4.202 4.405 -0.203 RESID 49 (D): C 179.291 179.291 176.818 2.473 RESID 49 (D): CA 57.555 57.555 55.194 2.361 RESID 49 (D): CB 40.852 40.852 40.183 0.669 RESID 49 (D): H 8.345 8.345 8.029 0.316 RESID 50 (T): N 120.023 120.023 115.875 4.148 RESID 50 (T): HA 4.305 4.305 4.093 0.212 RESID 50 (T): C 177.416 177.416 175.743 1.673 RESID 50 (T): CA 66.392 66.392 65.099 1.293 RESID 50 (T): CB 68.452 68.452 68.494 -0.042 RESID 50 (T): H 8.019 8.019 7.876 0.143 RESID 51 (L): N 124.562 124.562 120.634 3.928 RESID 51 (L): HA 3.508 3.508 3.921 -0.413 RESID 51 (L): C 177.386 177.386 178.793 -1.407 RESID 51 (L): CA 58.463 58.463 58.259 0.204 RESID 51 (L): CB 42.368 42.368 39.945 2.423 RESID 51 (L): H 8.043 8.043 7.488 0.555 RESID 52 (L): N 120.718 120.718 116.760 3.958 RESID 52 (L): HA 3.546 3.546 3.963 -0.417 RESID 52 (L): C 178.065 178.065 178.792 -0.727 RESID 52 (L): CA 58.471 58.471 57.872 0.599 RESID 52 (L): CB 42.701 42.701 40.324 2.377 RESID 52 (L): H 8.993 8.993 7.656 1.337 RESID 53 (A): N 118.641 118.641 121.796 -3.155 RESID 53 (A): HA 3.913 3.913 3.910 0.003 RESID 53 (A): C 180.677 180.677 179.601 1.076 RESID 53 (A): CA 55.035 55.035 55.146 -0.111 RESID 53 (A): CB 18.169 18.169 18.057 0.112 RESID 53 (A): H 7.859 7.859 7.672 0.187 RESID 54 (T): N 114.407 114.407 115.807 -1.400 RESID 54 (T): HA 3.662 3.662 3.961 -0.299 RESID 54 (T): C 175.694 175.694 176.485 -0.791 RESID 54 (T): CA 67.449 67.449 67.295 0.154 RESID 54 (T): CB 68.226 68.226 68.930 -0.704 RESID 54 (T): H 7.688 7.688 7.511 0.177 RESID 55 (L): N 119.491 119.491 121.209 -1.718 RESID 55 (L): HA 3.802 3.802 4.047 -0.245 RESID 55 (L): C 179.660 179.660 178.530 1.130 RESID 55 (L): CA 57.851 57.851 57.873 -0.021 RESID 55 (L): CB 43.007 43.007 41.620 1.387 RESID 55 (L): H 8.104 8.104 8.485 -0.381 RESID 56 (K): N 119.317 119.317 117.086 2.231 RESID 56 (K): HA 3.969 3.969 4.148 -0.179 RESID 56 (K): C 179.227 179.227 179.528 -0.301 RESID 56 (K): CA 59.776 59.776 58.273 1.502 RESID 56 (K): CB 32.222 32.222 32.092 0.130 RESID 56 (K): H 8.333 8.333 8.466 -0.133 RESID 57 (K): N 120.188 120.188 120.528 -0.340 RESID 57 (K): HA 4.162 4.162 4.100 0.062 RESID 57 (K): C 178.128 178.128 177.609 0.519 RESID 57 (K): CA 59.083 59.083 58.923 0.160 RESID 57 (K): CB 32.452 32.452 32.151 0.301 RESID 57 (K): H 7.646 7.646 7.445 0.201 RESID 58 (T): N 106.563 106.563 110.549 -3.986 RESID 58 (T): HA 4.277 4.277 4.394 -0.117 RESID 58 (T): C 175.933 175.933 174.688 1.245 RESID 58 (T): CA 63.742 63.742 61.601 2.141 RESID 58 (T): CB 71.108 71.108 68.694 2.414 RESID 58 (T): H 7.483 7.483 7.811 -0.328 RESID 59 (G): N 108.569 108.569 109.761 -1.192 RESID 59 (G): C 173.171 173.171 174.444 -1.273 RESID 59 (G): CA 44.991 44.991 45.707 -0.716 RESID 59 (G): H 7.774 7.774 7.688 0.086 RESID 60 (A): N 122.420 122.420 122.039 0.381 RESID 60 (A): HA 4.506 4.506 4.305 0.201 RESID 60 (A): C 177.155 177.155 177.089 0.066 RESID 60 (A): CA 51.055 51.055 52.048 -0.993 RESID 60 (A): CB 20.308 20.308 20.052 0.256 RESID 60 (A): H 7.524 7.524 7.341 0.183 RESID 61 (T): N 117.690 117.690 114.859 2.831 RESID 61 (T): HA 4.321 4.321 4.200 0.121 RESID 61 (T): C 174.635 174.635 173.789 0.846 RESID 61 (T): CA 63.922 63.922 63.044 0.878 RESID 61 (T): CB 68.904 68.904 69.551 -0.647 RESID 61 (T): H 8.491 8.491 8.561 -0.070 RESID 62 (V): N 129.030 129.030 127.302 1.728 RESID 62 (V): HA 5.314 5.314 4.599 0.715 RESID 62 (V): C 174.947 174.947 174.541 0.406 RESID 62 (V): CA 60.315 60.315 60.352 -0.038 RESID 62 (V): CB 35.664 35.664 34.881 0.783 RESID 62 (V): H 8.709 8.709 8.192 0.517 RESID 63 (S): N 119.588 119.588 125.022 -5.434 RESID 63 (S): HA 4.865 4.865 4.685 0.180 RESID 63 (S): C 173.019 173.019 172.459 0.560 RESID 63 (S): CA 57.347 57.347 57.056 0.291 RESID 63 (S): CB 65.605 65.605 64.876 0.729 RESID 63 (S): H 8.988 8.988 8.811 0.177 RESID 64 (Y): N 125.400 125.400 126.993 -1.593 RESID 64 (Y): HA 4.579 4.579 3.222 1.357 RESID 64 (Y): C 175.523 175.523 174.397 1.126 RESID 64 (Y): CA 57.454 57.454 56.905 0.549 RESID 64 (Y): CB 39.022 39.022 37.753 1.269 RESID 64 (Y): H 9.391 9.391 8.699 0.692 RESID 65 (L): N 128.500 128.500 128.560 -0.060 RESID 65 (L): HA 4.319 4.319 3.951 0.368 RESID 65 (L): C 176.473 176.473 177.521 -1.048 RESID 65 (L): CA 54.677 54.677 55.599 -0.922 RESID 65 (L): CB 42.058 42.058 42.585 -0.527 RESID 65 (L): H 8.304 8.304 8.254 0.050 RESID 66 (G): N 105.737 105.737 104.717 1.020 RESID 66 (G): C 171.330 171.330 172.283 -0.953 RESID 66 (G): CA 45.036 45.036 44.435 0.601 RESID 66 (G): H 5.977 5.977 7.671 -1.694 RESID 67 (L): N 120.133 120.133 120.417 -0.284 RESID 67 (L): HA 4.782 4.782 4.530 0.252 RESID 67 (L): C 177.339 177.339 177.271 0.068 RESID 67 (L): CA 54.376 54.376 54.127 0.249 RESID 67 (L): CB 43.881 43.881 43.078 0.803 RESID 67 (L): H 7.947 7.947 8.523 -0.576 N HA C CA CB H RESID 3 (K): 1.403 0.503 -0.363 -1.232 0.339 -0.455 RESID 4 (H): 0.965 0.040 1.412 0.915 2.030 0.205 RESID 5 (E): -3.848 0.309 -0.668 0.133 -0.262 0.188 RESID 6 (F): -5.074 0.183 0.984 0.302 -1.111 0.593 RESID 7 (S): -0.247 0.573 2.129 -1.141 -0.161 0.389 RESID 8 (V): -0.109 -0.107 0.164 1.047 -0.249 -0.372 RESID 9 (D): -4.817 -0.120 -0.266 0.113 -1.349 0.170 RESID 10 (M): 2.487 0.072 -0.130 -0.289 2.660 -0.481 RESID 11 (T): -2.504 -0.201 -0.417 0.619 -0.280 0.058 RESID 12 (C): -4.778 0.108 -1.565 -1.143 2.557 -0.176 RESID 13 (G): -0.511 ----- -0.741 -1.205 ----- 0.386 RESID 14 (G): 1.808 ----- -0.196 -0.994 ----- 0.124 RESID 15 (C): 0.674 -0.189 0.000 2.333 1.921 -0.451 RESID 16 (A): -1.898 -0.092 0.721 0.813 0.237 -0.526 RESID 17 (E): 0.027 0.028 0.287 0.124 -0.170 0.595 RESID 18 (A): 2.042 -0.016 -0.290 0.373 -0.001 0.460 RESID 19 (V): -1.531 -0.330 -1.570 0.356 0.202 -0.079 RESID 20 (S): -2.239 -0.015 -1.315 0.358 -0.463 0.005 RESID 21 (R): -1.974 0.052 1.626 1.281 0.555 0.509 RESID 22 (V): -5.772 0.314 2.348 -0.010 -0.782 0.405 RESID 23 (L): -0.264 -0.043 0.171 -0.134 -0.589 -0.331 RESID 24 (N): 1.924 0.218 1.230 -0.590 -0.901 0.740 RESID 25 (K): -1.232 -0.019 -0.966 -0.312 -0.132 -0.001 RESID 26 (L): 2.252 -0.085 0.864 1.226 0.216 -0.212 RESID 27 (G): 1.496 ----- -1.313 -0.726 ----- -0.490 RESID 28 (G): -2.120 ----- 1.718 1.607 ----- 0.895 RESID 29 (V): -4.039 0.468 -1.309 0.757 2.731 0.499 RESID 30 (K): 4.395 0.318 -0.479 -1.638 2.184 -0.275 RESID 31 (Y): 3.400 0.483 -1.001 -0.785 0.907 0.192 RESID 32 (D): -1.626 0.394 0.812 -0.540 0.238 0.243 RESID 33 (I): 4.658 -0.217 -0.585 2.080 0.601 0.649 RESID 34 (D): 1.379 -0.028 -0.162 -1.688 -0.599 0.283 RESID 35 (L): -0.791 0.072 ----- 0.588 -0.292 0.167 RESID 36 (P): ----- 0.037 0.387 1.174 0.489 ----- RESID 37 (N): -3.601 0.150 -1.694 -0.248 -0.656 -1.103 RESID 38 (K): 3.449 -0.081 0.402 1.051 -0.052 0.642 RESID 39 (K): 0.441 0.959 0.395 -0.031 0.346 0.619 RESID 40 (V): 0.015 -0.057 -0.640 -0.276 0.928 0.990 RESID 41 (C): 0.592 0.665 1.130 -0.256 1.216 0.203 RESID 42 (I): 2.241 0.015 0.478 2.060 0.688 0.547 RESID 43 (E): 0.667 0.644 1.641 -0.474 0.352 1.142 RESID 44 (S): -2.232 0.083 -2.001 2.525 1.489 0.018 RESID 45 (E): -0.882 0.127 0.598 -2.106 0.097 0.219 RESID 46 (H): 1.602 0.016 0.738 0.383 0.494 0.514 RESID 47 (S): 1.706 0.104 0.447 -2.305 1.986 0.884 RESID 48 (M): -1.152 -0.653 3.417 4.056 -1.901 0.841 RESID 49 (D): -0.587 -0.203 2.473 2.361 0.669 0.316 RESID 50 (T): 4.148 0.212 1.673 1.293 -0.042 0.143 RESID 51 (L): 3.928 -0.413 -1.407 0.204 2.423 0.555 RESID 52 (L): 3.958 -0.417 -0.727 0.599 2.377 1.337 RESID 53 (A): -3.155 0.003 1.076 -0.111 0.112 0.187 RESID 54 (T): -1.400 -0.299 -0.791 0.154 -0.704 0.177 RESID 55 (L): -1.718 -0.245 1.130 -0.021 1.387 -0.381 RESID 56 (K): 2.231 -0.179 -0.301 1.502 0.130 -0.133 RESID 57 (K): -0.340 0.062 0.519 0.160 0.301 0.201 RESID 58 (T): -3.986 -0.117 1.245 2.141 2.414 -0.328 RESID 59 (G): -1.192 ----- -1.273 -0.716 ----- 0.086 RESID 60 (A): 0.381 0.201 0.066 -0.993 0.256 0.183 RESID 61 (T): 2.831 0.121 0.846 0.878 -0.647 -0.070 RESID 62 (V): 1.728 0.715 0.406 -0.038 0.783 0.517 RESID 63 (S): -5.434 0.180 0.560 0.291 0.729 0.177 RESID 64 (Y): -1.593 1.357 1.126 0.549 1.269 0.692 RESID 65 (L): -0.060 0.368 -1.048 -0.922 -0.527 0.050 RESID 66 (G): 1.020 ----- -0.953 0.601 ----- -1.694 RESID 67 (L): -0.284 0.252 0.068 0.249 0.803 -0.576 DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 64 Average Difference: 0.205 +/- 2.583 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 70 Average Difference: -0.114 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 65 Average Difference: -0.153 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 66 Average Difference: -0.255 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 60 Average Difference: -0.462 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 64 Average Difference: -0.170 +/- 0.516 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.409 -0.156 RESID 2 (P): C 174.299 174.299 175.231 -0.932 RESID 2 (P): CA 63.335 63.335 62.936 0.399 RESID 2 (P): CB 32.633 32.633 32.143 0.490 RESID 3 (K): N 121.020 121.020 121.520 -0.500 RESID 3 (K): HA 4.934 4.934 4.550 0.384 RESID 3 (K): C 175.055 175.055 175.147 -0.092 RESID 3 (K): CA 54.894 54.894 55.961 -1.067 RESID 3 (K): CB 34.382 34.382 34.003 0.379 RESID 3 (K): H 8.038 8.038 8.431 -0.393 RESID 4 (H): N 122.815 122.815 124.177 -1.362 RESID 4 (H): HA 4.959 4.959 4.907 0.052 RESID 4 (H): C 174.771 174.771 173.458 1.313 RESID 4 (H): CA 56.042 56.042 55.384 0.658 RESID 4 (H): CB 35.244 35.244 33.450 1.794 RESID 4 (H): H 8.908 8.908 8.651 0.257 RESID 5 (E): N 122.404 122.404 125.422 -3.018 RESID 5 (E): HA 5.293 5.293 4.718 0.575 RESID 5 (E): C 174.389 174.389 174.654 -0.265 RESID 5 (E): CA 55.848 55.848 55.805 0.043 RESID 5 (E): CB 32.742 32.742 32.397 0.345 RESID 5 (E): H 8.951 8.951 8.884 0.067 RESID 6 (F): N 119.234 119.234 124.345 -5.111 RESID 6 (F): HA 5.185 5.185 4.826 0.359 RESID 6 (F): C 175.130 175.130 173.800 1.330 RESID 6 (F): CA 56.746 56.746 56.786 -0.040 RESID 6 (F): CB 42.682 42.682 43.832 -1.150 RESID 6 (F): H 9.075 9.075 8.177 0.898 RESID 7 (S): N 118.028 118.028 118.875 -0.847 RESID 7 (S): HA 5.322 5.322 4.756 0.566 RESID 7 (S): C 174.651 174.651 172.571 2.080 RESID 7 (S): CA 56.636 56.636 56.878 -0.242 RESID 7 (S): CB 63.983 63.983 64.041 -0.058 RESID 7 (S): H 9.346 9.346 8.140 1.206 RESID 8 (V): N 125.476 125.476 127.035 -1.559 RESID 8 (V): HA 4.683 4.683 5.130 -0.447 RESID 8 (V): C 174.360 174.360 174.173 0.187 RESID 8 (V): CA 61.020 61.020 60.029 0.991 RESID 8 (V): CB 35.221 35.221 35.705 -0.484 RESID 8 (V): H 8.129 8.129 8.178 -0.049 RESID 9 (D): N 124.989 124.989 129.030 -4.041 RESID 9 (D): HA 4.696 4.696 4.812 -0.116 RESID 9 (D): C 175.278 175.278 175.626 -0.348 RESID 9 (D): CA 54.011 54.011 53.041 0.970 RESID 9 (D): CB 40.521 40.521 41.601 -1.080 RESID 9 (D): H 8.285 8.285 8.083 0.202 RESID 10 (M): N 125.927 125.927 124.027 1.900 RESID 10 (M): HA 4.712 4.712 4.449 0.263 RESID 10 (M): C 175.748 175.748 176.398 -0.650 RESID 10 (M): CA 54.825 54.825 56.492 -1.667 RESID 10 (M): CB 34.030 34.030 31.918 2.112 RESID 10 (M): H 8.096 8.096 8.608 -0.512 RESID 11 (T): N 116.339 116.339 119.246 -2.907 RESID 11 (T): HA 4.326 4.326 4.434 -0.108 RESID 11 (T): C 174.832 174.832 175.394 -0.562 RESID 11 (T): CA 63.908 63.908 64.083 -0.175 RESID 11 (T): CB 69.529 69.529 69.332 0.197 RESID 11 (T): H 8.886 8.886 8.818 0.068 RESID 12 (C): N 117.534 117.534 122.115 -4.581 RESID 12 (C): HA 4.795 4.795 4.745 0.050 RESID 12 (C): C 174.892 174.892 176.814 -1.922 RESID 12 (C): CA 57.615 57.615 58.388 -0.773 RESID 12 (C): CB 29.481 29.481 27.582 1.899 RESID 12 (C): H 8.183 8.183 8.187 -0.004 RESID 13 (G): N 110.516 110.516 111.197 -0.681 RESID 13 (G): C 175.328 175.328 176.311 -0.983 RESID 13 (G): CA 46.581 46.581 47.716 -1.135 RESID 13 (G): H 8.737 8.737 8.376 0.361 RESID 14 (G): N 110.521 110.521 108.480 2.041 RESID 14 (G): C 175.741 175.741 175.834 -0.093 RESID 14 (G): CA 46.006 46.006 46.896 -0.890 RESID 14 (G): H 8.677 8.677 8.390 0.287 RESID 15 (C): N 121.304 121.304 120.456 0.848 RESID 15 (C): HA 4.363 4.363 4.523 -0.160 RESID 15 (C): C 176.557 176.557 176.523 0.034 RESID 15 (C): CA 61.356 61.356 59.554 1.802 RESID 15 (C): CB 28.522 28.522 26.890 1.632 RESID 15 (C): H 7.853 7.853 8.360 -0.507 RESID 16 (A): N 121.907 121.907 122.464 -0.557 RESID 16 (A): HA 4.022 4.022 4.140 -0.118 RESID 16 (A): C 180.089 180.089 179.213 0.876 RESID 16 (A): CA 55.794 55.794 55.010 0.784 RESID 16 (A): CB 18.282 18.282 18.136 0.146 RESID 16 (A): H 8.196 8.196 8.661 -0.465 RESID 17 (E): N 118.976 118.976 119.171 -0.195 RESID 17 (E): HA 4.065 4.065 3.979 0.086 RESID 17 (E): C 178.541 178.541 178.336 0.205 RESID 17 (E): CA 59.680 59.680 59.603 0.077 RESID 17 (E): CB 29.181 29.181 29.413 -0.232 RESID 17 (E): H 8.518 8.518 7.847 0.671 RESID 18 (A): N 122.909 122.909 121.291 1.618 RESID 18 (A): HA 4.089 4.089 4.158 -0.069 RESID 18 (A): C 179.665 179.665 179.840 -0.175 RESID 18 (A): CA 55.084 55.084 54.556 0.528 RESID 18 (A): CB 18.145 18.145 18.062 0.083 RESID 18 (A): H 7.863 7.863 7.405 0.458 RESID 19 (V): N 118.050 118.050 118.397 -0.347 RESID 19 (V): HA 3.297 3.297 3.525 -0.228 RESID 19 (V): C 176.602 176.602 177.493 -0.891 RESID 19 (V): CA 66.301 66.301 66.059 0.242 RESID 19 (V): CB 31.471 31.471 31.710 -0.239 RESID 19 (V): H 7.989 7.989 7.905 0.084 RESID 20 (S): N 113.425 113.425 115.076 -1.651 RESID 20 (S): HA 4.086 4.086 4.102 -0.016 RESID 20 (S): C 175.600 175.600 177.049 -1.449 RESID 20 (S): CA 62.064 62.064 61.465 0.599 RESID 20 (S): CB 62.443 62.443 63.072 -0.629 RESID 20 (S): H 7.808 7.808 7.637 0.171 RESID 21 (R): N 119.858 119.858 122.051 -2.193 RESID 21 (R): HA 4.004 4.004 3.923 0.081 RESID 21 (R): C 180.231 180.231 178.501 1.730 RESID 21 (R): CA 60.070 60.070 58.889 1.181 RESID 21 (R): CB 30.476 30.476 29.993 0.483 RESID 21 (R): H 8.086 8.086 7.466 0.620 RESID 22 (V): N 112.224 112.224 119.762 -7.538 RESID 22 (V): HA 4.022 4.022 3.779 0.243 RESID 22 (V): C 179.211 179.211 177.601 1.610 RESID 22 (V): CA 64.946 64.946 65.045 -0.099 RESID 22 (V): CB 30.663 30.663 31.248 -0.585 RESID 22 (V): H 7.943 7.943 7.448 0.495 RESID 23 (L): N 122.146 122.146 122.414 -0.268 RESID 23 (L): HA 3.986 3.986 4.005 -0.019 RESID 23 (L): C 178.347 178.347 177.840 0.507 RESID 23 (L): CA 57.249 57.249 57.330 -0.081 RESID 23 (L): CB 40.850 40.850 41.329 -0.479 RESID 23 (L): H 7.692 7.692 7.672 0.020 RESID 24 (N): N 118.578 118.578 116.789 1.789 RESID 24 (N): HA 4.529 4.529 4.283 0.246 RESID 24 (N): C 178.060 178.060 176.856 1.204 RESID 24 (N): CA 55.606 55.606 56.089 -0.483 RESID 24 (N): CB 37.192 37.192 38.024 -0.832 RESID 24 (N): H 8.683 8.683 7.961 0.722 RESID 25 (K): N 118.395 118.395 119.910 -1.515 RESID 25 (K): HA 4.064 4.064 4.045 0.019 RESID 25 (K): C 177.770 177.770 178.211 -0.441 RESID 25 (K): CA 58.245 58.245 58.670 -0.425 RESID 25 (K): CB 32.186 32.186 32.233 -0.047 RESID 25 (K): H 7.469 7.469 7.677 -0.208 RESID 26 (L): N 121.105 121.105 117.474 3.631 RESID 26 (L): HA 4.091 4.091 4.259 -0.168 RESID 26 (L): C 178.609 178.609 178.100 0.509 RESID 26 (L): CA 57.742 57.742 56.364 1.378 RESID 26 (L): CB 42.191 42.191 42.004 0.188 RESID 26 (L): H 7.209 7.209 7.899 -0.690 RESID 27 (G): N 104.036 104.036 103.107 0.929 RESID 27 (G): C 173.508 173.508 174.919 -1.411 RESID 27 (G): CA 44.233 44.233 45.150 -0.917 RESID 27 (G): H 7.691 7.691 8.177 -0.485 RESID 28 (G): N 106.538 106.538 108.654 -2.116 RESID 28 (G): C 175.737 175.737 174.038 1.699 RESID 28 (G): CA 47.618 47.618 46.016 1.602 RESID 28 (G): H 8.603 8.603 7.697 0.906 RESID 29 (V): N 112.116 112.116 112.176 -0.060 RESID 29 (V): HA 4.949 4.949 4.752 0.197 RESID 29 (V): C 174.487 174.487 175.233 -0.746 RESID 29 (V): CA 59.738 59.738 58.928 0.810 RESID 29 (V): CB 36.514 36.514 34.181 2.333 RESID 29 (V): H 7.974 7.974 7.264 0.710 RESID 30 (K): N 124.568 124.568 121.283 3.285 RESID 30 (K): HA 4.648 4.648 4.346 0.302 RESID 30 (K): C 174.964 174.964 175.460 -0.496 RESID 30 (K): CA 56.003 56.003 57.475 -1.472 RESID 30 (K): CB 34.639 34.639 33.107 1.532 RESID 30 (K): H 8.370 8.370 8.636 -0.266 RESID 31 (Y): N 121.504 121.504 119.701 1.803 RESID 31 (Y): HA 5.984 5.984 5.495 0.489 RESID 31 (Y): C 172.758 172.758 174.367 -1.609 RESID 31 (Y): CA 55.124 55.124 55.659 -0.535 RESID 31 (Y): CB 42.781 42.781 41.480 1.301 RESID 31 (Y): H 8.531 8.531 8.090 0.441 RESID 32 (D): N 119.262 119.262 120.934 -1.672 RESID 32 (D): HA 4.992 4.992 4.883 0.109 RESID 32 (D): C 174.839 174.839 174.573 0.266 RESID 32 (D): CA 53.283 53.283 53.436 -0.153 RESID 32 (D): CB 44.851 44.851 45.092 -0.241 RESID 32 (D): H 8.750 8.750 8.303 0.447 RESID 33 (I): N 124.951 124.951 117.754 7.197 RESID 33 (I): HA 4.359 4.359 4.500 -0.141 RESID 33 (I): C 173.855 173.855 174.707 -0.852 RESID 33 (I): CA 61.932 61.932 60.003 1.929 RESID 33 (I): CB 39.634 39.634 39.464 0.170 RESID 33 (I): H 9.001 9.001 8.346 0.655 RESID 34 (D): N 130.202 130.202 127.888 2.314 RESID 34 (D): HA 4.975 4.975 4.993 -0.018 RESID 34 (D): C 175.761 175.761 175.590 0.171 RESID 34 (D): CA 51.809 51.809 53.319 -1.510 RESID 34 (D): CB 41.241 41.241 41.246 -0.005 RESID 34 (D): H 9.033 9.033 8.322 0.711 RESID 35 (L): N 123.830 123.830 123.530 0.300 RESID 35 (L): HA 4.310 4.310 4.202 0.108 RESID 35 (L): CA 59.862 59.862 59.887 -0.025 RESID 35 (L): CB 39.352 39.352 40.294 -0.942 RESID 35 (L): H 8.888 8.888 8.691 0.197 RESID 36 (P): HA 4.296 4.296 4.286 0.010 RESID 36 (P): C 177.959 177.959 178.155 -0.196 RESID 36 (P): CA 66.386 66.386 65.337 1.049 RESID 36 (P): CB 31.493 31.493 31.165 0.328 RESID 37 (N): N 110.308 110.308 115.246 -4.938 RESID 37 (N): HA 4.899 4.899 4.710 0.189 RESID 37 (N): C 172.880 172.880 174.993 -2.113 RESID 37 (N): CA 52.608 52.608 52.845 -0.237 RESID 37 (N): CB 38.545 38.545 39.074 -0.529 RESID 37 (N): H 7.255 7.255 8.137 -0.882 RESID 38 (K): N 119.648 119.648 116.272 3.376 RESID 38 (K): HA 3.832 3.832 3.929 -0.097 RESID 38 (K): C 175.375 175.375 174.307 1.068 RESID 38 (K): CA 58.228 58.228 57.423 0.805 RESID 38 (K): CB 29.452 29.452 29.532 -0.080 RESID 38 (K): H 8.328 8.328 8.128 0.200 RESID 39 (K): N 116.950 116.950 117.776 -0.826 RESID 39 (K): HA 5.654 5.654 4.681 0.973 RESID 39 (K): C 174.797 174.797 173.961 0.836 RESID 39 (K): CA 54.904 54.904 54.867 0.037 RESID 39 (K): CB 37.619 37.619 37.050 0.569 RESID 39 (K): H 8.203 8.203 7.384 0.819 RESID 40 (V): N 121.279 121.279 120.427 0.852 RESID 40 (V): HA 4.974 4.974 4.900 0.074 RESID 40 (V): C 173.992 173.992 174.581 -0.589 RESID 40 (V): CA 60.691 60.691 60.493 0.198 RESID 40 (V): CB 35.817 35.817 33.167 2.650 RESID 40 (V): H 9.115 9.115 8.130 0.985 RESID 41 (C): N 126.779 126.779 126.400 0.379 RESID 41 (C): HA 5.635 5.635 4.839 0.796 RESID 41 (C): C 174.839 174.839 173.422 1.417 RESID 41 (C): CA 56.971 56.971 57.659 -0.688 RESID 41 (C): CB 29.139 29.139 28.431 0.708 RESID 41 (C): H 8.767 8.767 8.296 0.471 RESID 42 (I): N 125.941 125.941 129.356 -3.415 RESID 42 (I): HA 4.979 4.979 4.911 0.068 RESID 42 (I): C 174.113 174.113 173.296 0.817 RESID 42 (I): CA 61.229 61.229 59.459 1.770 RESID 42 (I): CB 42.439 42.439 41.860 0.579 RESID 42 (I): H 9.697 9.697 8.352 1.345 RESID 43 (E): N 130.488 130.488 128.917 1.571 RESID 43 (E): HA 5.456 5.456 4.964 0.492 RESID 43 (E): C 176.185 176.185 174.785 1.400 RESID 43 (E): CA 54.885 54.885 54.848 0.037 RESID 43 (E): CB 32.026 32.026 31.182 0.844 RESID 43 (E): H 9.510 9.510 8.188 1.322 RESID 44 (S): N 119.391 119.391 118.611 0.780 RESID 44 (S): HA 4.868 4.868 4.715 0.153 RESID 44 (S): C 173.026 173.026 174.638 -1.612 RESID 44 (S): CA 59.104 59.104 56.782 2.322 RESID 44 (S): CB 66.159 66.159 65.014 1.145 RESID 44 (S): H 8.681 8.681 8.668 0.013 RESID 45 (E): N 121.420 121.420 122.750 -1.330 RESID 45 (E): HA 4.554 4.554 4.351 0.203 RESID 45 (E): C 177.473 177.473 176.921 0.552 RESID 45 (E): CA 56.207 56.207 58.921 -2.714 RESID 45 (E): CB 29.851 29.851 30.017 -0.166 RESID 45 (E): H 9.026 9.026 8.885 0.141 RESID 46 (H): N 119.653 119.653 115.986 3.667 RESID 46 (H): HA 4.643 4.643 4.689 -0.046 RESID 46 (H): C 175.514 175.514 174.474 1.040 RESID 46 (H): CA 56.915 56.915 56.242 0.673 RESID 46 (H): CB 31.725 31.725 31.435 0.290 RESID 46 (H): H 8.423 8.423 7.825 0.598 RESID 47 (S): N 116.562 116.562 114.671 1.891 RESID 47 (S): HA 4.349 4.349 3.931 0.418 RESID 47 (S): C 174.638 174.638 174.254 0.384 RESID 47 (S): CA 57.438 57.438 58.711 -1.273 RESID 47 (S): CB 65.022 65.022 63.614 1.408 RESID 47 (S): H 9.093 9.093 8.016 1.077 RESID 48 (M): N 121.402 121.402 120.340 1.062 RESID 48 (M): HA 3.412 3.412 4.117 -0.705 RESID 48 (M): C 177.797 177.797 174.206 3.591 RESID 48 (M): CA 60.298 60.298 56.585 3.713 RESID 48 (M): CB 30.776 30.776 31.988 -1.212 RESID 48 (M): H 8.920 8.920 8.408 0.512 RESID 49 (D): N 116.251 116.251 116.500 -0.249 RESID 49 (D): HA 4.202 4.202 4.559 -0.357 RESID 49 (D): C 179.291 179.291 176.874 2.417 RESID 49 (D): CA 57.555 57.555 55.642 1.913 RESID 49 (D): CB 40.852 40.852 39.944 0.908 RESID 49 (D): H 8.345 8.345 8.205 0.140 RESID 50 (T): N 120.023 120.023 116.093 3.930 RESID 50 (T): HA 4.305 4.305 4.125 0.180 RESID 50 (T): C 177.416 177.416 175.950 1.466 RESID 50 (T): CA 66.392 66.392 64.729 1.663 RESID 50 (T): CB 68.452 68.452 68.406 0.046 RESID 50 (T): H 8.019 8.019 8.174 -0.155 RESID 51 (L): N 124.562 124.562 120.606 3.956 RESID 51 (L): HA 3.508 3.508 3.821 -0.313 RESID 51 (L): C 177.386 177.386 178.626 -1.240 RESID 51 (L): CA 58.463 58.463 57.834 0.629 RESID 51 (L): CB 42.368 42.368 39.355 3.013 RESID 51 (L): H 8.043 8.043 7.430 0.613 RESID 52 (L): N 120.718 120.718 115.652 5.066 RESID 52 (L): HA 3.546 3.546 4.163 -0.617 RESID 52 (L): C 178.065 178.065 178.614 -0.549 RESID 52 (L): CA 58.471 58.471 57.794 0.677 RESID 52 (L): CB 42.701 42.701 40.573 2.128 RESID 52 (L): H 8.993 8.993 7.456 1.537 RESID 53 (A): N 118.641 118.641 122.103 -3.462 RESID 53 (A): HA 3.913 3.913 3.949 -0.036 RESID 53 (A): C 180.677 180.677 179.491 1.186 RESID 53 (A): CA 55.035 55.035 55.218 -0.183 RESID 53 (A): CB 18.169 18.169 18.038 0.131 RESID 53 (A): H 7.859 7.859 7.686 0.173 RESID 54 (T): N 114.407 114.407 114.741 -0.334 RESID 54 (T): HA 3.662 3.662 4.042 -0.380 RESID 54 (T): C 175.694 175.694 176.510 -0.816 RESID 54 (T): CA 67.449 67.449 65.841 1.608 RESID 54 (T): CB 68.226 68.226 68.653 -0.427 RESID 54 (T): H 7.688 7.688 7.451 0.237 RESID 55 (L): N 119.491 119.491 120.699 -1.208 RESID 55 (L): HA 3.802 3.802 4.073 -0.271 RESID 55 (L): C 179.660 179.660 178.292 1.368 RESID 55 (L): CA 57.851 57.851 57.872 -0.021 RESID 55 (L): CB 43.007 43.007 41.626 1.381 RESID 55 (L): H 8.104 8.104 7.886 0.218 RESID 56 (K): N 119.317 119.317 116.536 2.781 RESID 56 (K): HA 3.969 3.969 4.292 -0.323 RESID 56 (K): C 179.227 179.227 178.322 0.905 RESID 56 (K): CA 59.776 59.776 57.962 1.814 RESID 56 (K): CB 32.222 32.222 32.116 0.106 RESID 56 (K): H 8.333 8.333 8.349 -0.016 RESID 57 (K): N 120.188 120.188 120.580 -0.392 RESID 57 (K): HA 4.162 4.162 4.093 0.069 RESID 57 (K): C 178.128 178.128 177.929 0.199 RESID 57 (K): CA 59.083 59.083 58.931 0.152 RESID 57 (K): CB 32.452 32.452 32.176 0.276 RESID 57 (K): H 7.646 7.646 7.424 0.222 RESID 58 (T): N 106.563 106.563 110.619 -4.056 RESID 58 (T): HA 4.277 4.277 4.417 -0.140 RESID 58 (T): C 175.933 175.933 174.680 1.253 RESID 58 (T): CA 63.742 63.742 61.779 1.964 RESID 58 (T): CB 71.108 71.108 69.035 2.073 RESID 58 (T): H 7.483 7.483 7.856 -0.373 RESID 59 (G): N 108.569 108.569 108.708 -0.139 RESID 59 (G): C 173.171 173.171 174.371 -1.200 RESID 59 (G): CA 44.991 44.991 45.190 -0.198 RESID 59 (G): H 7.774 7.774 7.578 0.196 RESID 60 (A): N 122.420 122.420 122.372 0.048 RESID 60 (A): HA 4.506 4.506 4.436 0.070 RESID 60 (A): C 177.155 177.155 177.121 0.034 RESID 60 (A): CA 51.055 51.055 51.617 -0.562 RESID 60 (A): CB 20.308 20.308 20.105 0.203 RESID 60 (A): H 7.524 7.524 7.310 0.214 RESID 61 (T): N 117.690 117.690 114.854 2.836 RESID 61 (T): HA 4.321 4.321 4.208 0.113 RESID 61 (T): C 174.635 174.635 173.696 0.939 RESID 61 (T): CA 63.922 63.922 62.346 1.575 RESID 61 (T): CB 68.904 68.904 69.450 -0.546 RESID 61 (T): H 8.491 8.491 8.331 0.160 RESID 62 (V): N 129.030 129.030 126.611 2.419 RESID 62 (V): HA 5.314 5.314 5.110 0.204 RESID 62 (V): C 174.947 174.947 174.496 0.451 RESID 62 (V): CA 60.315 60.315 59.697 0.618 RESID 62 (V): CB 35.664 35.664 35.279 0.385 RESID 62 (V): H 8.709 8.709 8.168 0.541 RESID 63 (S): N 119.588 119.588 123.157 -3.569 RESID 63 (S): HA 4.865 4.865 4.684 0.181 RESID 63 (S): C 173.019 173.019 172.501 0.518 RESID 63 (S): CA 57.347 57.347 56.627 0.720 RESID 63 (S): CB 65.605 65.605 65.255 0.350 RESID 63 (S): H 8.988 8.988 8.147 0.841 RESID 64 (Y): N 125.400 125.400 129.015 -3.615 RESID 64 (Y): HA 4.579 4.579 3.829 0.750 RESID 64 (Y): C 175.523 175.523 175.234 0.289 RESID 64 (Y): CA 57.454 57.454 58.384 -0.930 RESID 64 (Y): CB 39.022 39.022 38.623 0.399 RESID 64 (Y): H 9.391 9.391 8.778 0.613 RESID 65 (L): N 128.500 128.500 127.632 0.868 RESID 65 (L): HA 4.319 4.319 4.365 -0.046 RESID 65 (L): C 176.473 176.473 177.596 -1.123 RESID 65 (L): CA 54.677 54.677 55.289 -0.612 RESID 65 (L): CB 42.058 42.058 42.348 -0.290 RESID 65 (L): H 8.304 8.304 8.467 -0.163 RESID 66 (G): N 105.737 105.737 104.707 1.030 RESID 66 (G): C 171.330 171.330 172.205 -0.875 RESID 66 (G): CA 45.036 45.036 44.753 0.283 RESID 66 (G): H 5.977 5.977 7.826 -1.849 RESID 67 (L): N 120.133 120.133 121.096 -0.963 RESID 67 (L): HA 4.782 4.782 4.487 0.295 RESID 67 (L): C 177.339 177.339 174.852 2.487 RESID 67 (L): CA 54.376 54.376 53.985 0.391 RESID 67 (L): CB 43.881 43.881 45.577 -1.696 RESID 67 (L): H 7.947 7.947 8.389 -0.442 N HA C CA CB H RESID 3 (K): -0.500 0.384 -0.092 -1.067 0.379 -0.393 RESID 4 (H): -1.362 0.052 1.313 0.658 1.794 0.257 RESID 5 (E): -3.018 0.575 -0.265 0.043 0.345 0.067 RESID 6 (F): -5.111 0.359 1.330 -0.040 -1.150 0.898 RESID 7 (S): -0.847 0.566 2.080 -0.242 -0.058 1.206 RESID 8 (V): -1.559 -0.447 0.187 0.991 -0.484 -0.049 RESID 9 (D): -4.041 -0.116 -0.348 0.970 -1.080 0.202 RESID 10 (M): 1.900 0.263 -0.650 -1.667 2.112 -0.512 RESID 11 (T): -2.907 -0.108 -0.562 -0.175 0.197 0.068 RESID 12 (C): -4.581 0.050 -1.922 -0.773 1.899 -0.004 RESID 13 (G): -0.681 ----- -0.983 -1.135 ----- 0.361 RESID 14 (G): 2.041 ----- -0.093 -0.890 ----- 0.287 RESID 15 (C): 0.848 -0.160 0.034 1.802 1.632 -0.507 RESID 16 (A): -0.557 -0.118 0.876 0.784 0.146 -0.465 RESID 17 (E): -0.195 0.086 0.205 0.077 -0.232 0.671 RESID 18 (A): 1.618 -0.069 -0.175 0.528 0.083 0.458 RESID 19 (V): -0.347 -0.228 -0.891 0.242 -0.239 0.084 RESID 20 (S): -1.651 -0.016 -1.449 0.599 -0.629 0.171 RESID 21 (R): -2.193 0.081 1.730 1.181 0.483 0.620 RESID 22 (V): -7.538 0.243 1.610 -0.099 -0.585 0.495 RESID 23 (L): -0.268 -0.019 0.507 -0.081 -0.479 0.020 RESID 24 (N): 1.789 0.246 1.204 -0.483 -0.832 0.722 RESID 25 (K): -1.515 0.019 -0.441 -0.425 -0.047 -0.208 RESID 26 (L): 3.631 -0.168 0.509 1.378 0.188 -0.690 RESID 27 (G): 0.929 ----- -1.411 -0.917 ----- -0.485 RESID 28 (G): -2.116 ----- 1.699 1.602 ----- 0.906 RESID 29 (V): -0.060 0.197 -0.746 0.810 2.333 0.710 RESID 30 (K): 3.285 0.302 -0.496 -1.472 1.532 -0.266 RESID 31 (Y): 1.803 0.489 -1.609 -0.535 1.301 0.441 RESID 32 (D): -1.672 0.109 0.266 -0.153 -0.241 0.447 RESID 33 (I): 7.197 -0.141 -0.852 1.929 0.170 0.655 RESID 34 (D): 2.314 -0.018 0.171 -1.510 -0.005 0.711 RESID 35 (L): 0.300 0.108 ----- -0.025 -0.942 0.197 RESID 36 (P): ----- 0.010 -0.196 1.049 0.328 ----- RESID 37 (N): -4.938 0.189 -2.113 -0.237 -0.529 -0.882 RESID 38 (K): 3.376 -0.097 1.068 0.805 -0.080 0.200 RESID 39 (K): -0.826 0.973 0.836 0.037 0.569 0.819 RESID 40 (V): 0.852 0.074 -0.589 0.198 2.650 0.985 RESID 41 (C): 0.379 0.796 1.417 -0.688 0.708 0.471 RESID 42 (I): -3.415 0.068 0.817 1.770 0.579 1.345 RESID 43 (E): 1.571 0.492 1.400 0.037 0.844 1.322 RESID 44 (S): 0.780 0.153 -1.612 2.322 1.145 0.013 RESID 45 (E): -1.330 0.203 0.552 -2.714 -0.166 0.141 RESID 46 (H): 3.667 -0.046 1.040 0.673 0.290 0.598 RESID 47 (S): 1.891 0.418 0.384 -1.273 1.408 1.077 RESID 48 (M): 1.062 -0.705 3.591 3.713 -1.212 0.512 RESID 49 (D): -0.249 -0.357 2.417 1.913 0.908 0.140 RESID 50 (T): 3.930 0.180 1.466 1.663 0.046 -0.155 RESID 51 (L): 3.956 -0.313 -1.240 0.629 3.013 0.613 RESID 52 (L): 5.066 -0.617 -0.549 0.677 2.128 1.537 RESID 53 (A): -3.462 -0.036 1.186 -0.183 0.131 0.173 RESID 54 (T): -0.334 -0.380 -0.816 1.608 -0.427 0.237 RESID 55 (L): -1.208 -0.271 1.368 -0.021 1.381 0.218 RESID 56 (K): 2.781 -0.323 0.905 1.814 0.106 -0.016 RESID 57 (K): -0.392 0.069 0.199 0.152 0.276 0.222 RESID 58 (T): -4.056 -0.140 1.253 1.964 2.073 -0.373 RESID 59 (G): -0.139 ----- -1.200 -0.198 ----- 0.196 RESID 60 (A): 0.048 0.070 0.034 -0.562 0.203 0.214 RESID 61 (T): 2.836 0.113 0.939 1.575 -0.546 0.160 RESID 62 (V): 2.419 0.204 0.451 0.618 0.385 0.541 RESID 63 (S): -3.569 0.181 0.518 0.720 0.350 0.841 RESID 64 (Y): -3.615 0.750 0.289 -0.930 0.399 0.613 RESID 65 (L): 0.868 -0.046 -1.123 -0.612 -0.290 -0.163 RESID 66 (G): 1.030 ----- -0.875 0.283 ----- -1.849 RESID 67 (L): -0.963 0.295 2.487 0.391 -1.696 -0.442 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 64 Average Difference: 0.110 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 70 Average Difference: -0.088 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 65 Average Difference: -0.217 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 66 Average Difference: -0.295 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 60 Average Difference: -0.384 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 64 Average Difference: -0.256 +/- 0.576 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.590 -0.337 RESID 2 (P): C 174.299 174.299 175.933 -1.634 RESID 2 (P): CA 63.335 63.335 62.382 0.953 RESID 2 (P): CB 32.633 32.633 32.541 0.092 RESID 3 (K): N 121.020 121.020 121.670 -0.650 RESID 3 (K): HA 4.934 4.934 4.492 0.442 RESID 3 (K): C 175.055 175.055 175.447 -0.392 RESID 3 (K): CA 54.894 54.894 56.229 -1.335 RESID 3 (K): CB 34.382 34.382 33.918 0.464 RESID 3 (K): H 8.038 8.038 8.659 -0.621 RESID 4 (H): N 122.815 122.815 123.778 -0.963 RESID 4 (H): HA 4.959 4.959 5.021 -0.062 RESID 4 (H): C 174.771 174.771 173.509 1.262 RESID 4 (H): CA 56.042 56.042 54.621 1.421 RESID 4 (H): CB 35.244 35.244 33.360 1.884 RESID 4 (H): H 8.908 8.908 8.918 -0.010 RESID 5 (E): N 122.404 122.404 126.607 -4.203 RESID 5 (E): HA 5.293 5.293 4.856 0.437 RESID 5 (E): C 174.389 174.389 174.843 -0.454 RESID 5 (E): CA 55.848 55.848 55.602 0.246 RESID 5 (E): CB 32.742 32.742 32.650 0.092 RESID 5 (E): H 8.951 8.951 8.676 0.275 RESID 6 (F): N 119.234 119.234 123.999 -4.765 RESID 6 (F): HA 5.185 5.185 4.962 0.223 RESID 6 (F): C 175.130 175.130 173.618 1.512 RESID 6 (F): CA 56.746 56.746 57.003 -0.257 RESID 6 (F): CB 42.682 42.682 44.138 -1.456 RESID 6 (F): H 9.075 9.075 9.335 -0.260 RESID 7 (S): N 118.028 118.028 118.825 -0.797 RESID 7 (S): HA 5.322 5.322 4.835 0.487 RESID 7 (S): C 174.651 174.651 172.514 2.137 RESID 7 (S): CA 56.636 56.636 57.324 -0.688 RESID 7 (S): CB 63.983 63.983 64.118 -0.135 RESID 7 (S): H 9.346 9.346 8.980 0.366 RESID 8 (V): N 125.476 125.476 127.195 -1.719 RESID 8 (V): HA 4.683 4.683 4.897 -0.214 RESID 8 (V): C 174.360 174.360 175.329 -0.969 RESID 8 (V): CA 61.020 61.020 60.623 0.397 RESID 8 (V): CB 35.221 35.221 35.221 -0.000 RESID 8 (V): H 8.129 8.129 8.612 -0.483 RESID 9 (D): N 124.989 124.989 128.190 -3.201 RESID 9 (D): HA 4.696 4.696 4.714 -0.018 RESID 9 (D): C 175.278 175.278 175.548 -0.270 RESID 9 (D): CA 54.011 54.011 54.382 -0.371 RESID 9 (D): CB 40.521 40.521 42.321 -1.800 RESID 9 (D): H 8.285 8.285 8.208 0.077 RESID 10 (M): N 125.927 125.927 124.033 1.894 RESID 10 (M): HA 4.712 4.712 4.383 0.329 RESID 10 (M): C 175.748 175.748 176.329 -0.581 RESID 10 (M): CA 54.825 54.825 56.171 -1.346 RESID 10 (M): CB 34.030 34.030 32.562 1.468 RESID 10 (M): H 8.096 8.096 8.740 -0.644 RESID 11 (T): N 116.339 116.339 120.351 -4.012 RESID 11 (T): HA 4.326 4.326 4.428 -0.102 RESID 11 (T): C 174.832 174.832 175.115 -0.283 RESID 11 (T): CA 63.908 63.908 63.782 0.126 RESID 11 (T): CB 69.529 69.529 69.404 0.124 RESID 11 (T): H 8.886 8.886 8.848 0.038 RESID 12 (C): N 117.534 117.534 121.959 -4.425 RESID 12 (C): HA 4.795 4.795 4.803 -0.008 RESID 12 (C): C 174.892 174.892 176.878 -1.986 RESID 12 (C): CA 57.615 57.615 57.409 0.206 RESID 12 (C): CB 29.481 29.481 27.290 2.191 RESID 12 (C): H 8.183 8.183 8.201 -0.018 RESID 13 (G): N 110.516 110.516 111.435 -0.919 RESID 13 (G): C 175.328 175.328 176.167 -0.839 RESID 13 (G): CA 46.581 46.581 47.861 -1.280 RESID 13 (G): H 8.737 8.737 8.351 0.386 RESID 14 (G): N 110.521 110.521 108.400 2.121 RESID 14 (G): C 175.741 175.741 175.695 0.046 RESID 14 (G): CA 46.006 46.006 46.643 -0.637 RESID 14 (G): H 8.677 8.677 8.266 0.411 RESID 15 (C): N 121.304 121.304 120.259 1.045 RESID 15 (C): HA 4.363 4.363 4.306 0.057 RESID 15 (C): C 176.557 176.557 176.598 -0.041 RESID 15 (C): CA 61.356 61.356 61.595 -0.239 RESID 15 (C): CB 28.522 28.522 27.712 0.810 RESID 15 (C): H 7.853 7.853 8.334 -0.481 RESID 16 (A): N 121.907 121.907 122.352 -0.445 RESID 16 (A): HA 4.022 4.022 4.075 -0.053 RESID 16 (A): C 180.089 180.089 179.060 1.029 RESID 16 (A): CA 55.794 55.794 54.891 0.903 RESID 16 (A): CB 18.282 18.282 18.107 0.175 RESID 16 (A): H 8.196 8.196 8.653 -0.457 RESID 17 (E): N 118.976 118.976 118.693 0.283 RESID 17 (E): HA 4.065 4.065 4.011 0.054 RESID 17 (E): C 178.541 178.541 178.413 0.128 RESID 17 (E): CA 59.680 59.680 59.411 0.269 RESID 17 (E): CB 29.181 29.181 29.378 -0.198 RESID 17 (E): H 8.518 8.518 7.971 0.547 RESID 18 (A): N 122.909 122.909 120.587 2.322 RESID 18 (A): HA 4.089 4.089 4.104 -0.015 RESID 18 (A): C 179.665 179.665 179.644 0.021 RESID 18 (A): CA 55.084 55.084 54.595 0.489 RESID 18 (A): CB 18.145 18.145 18.381 -0.235 RESID 18 (A): H 7.863 7.863 7.344 0.519 RESID 19 (V): N 118.050 118.050 118.503 -0.453 RESID 19 (V): HA 3.297 3.297 3.658 -0.361 RESID 19 (V): C 176.602 176.602 178.276 -1.674 RESID 19 (V): CA 66.301 66.301 65.659 0.642 RESID 19 (V): CB 31.471 31.471 31.446 0.025 RESID 19 (V): H 7.989 7.989 7.874 0.115 RESID 20 (S): N 113.425 113.425 116.429 -3.004 RESID 20 (S): HA 4.086 4.086 4.028 0.058 RESID 20 (S): C 175.600 175.600 176.297 -0.697 RESID 20 (S): CA 62.064 62.064 61.467 0.597 RESID 20 (S): CB 62.443 62.443 62.830 -0.387 RESID 20 (S): H 7.808 7.808 8.030 -0.222 RESID 21 (R): N 119.858 119.858 121.605 -1.747 RESID 21 (R): HA 4.004 4.004 3.928 0.076 RESID 21 (R): C 180.231 180.231 178.405 1.826 RESID 21 (R): CA 60.070 60.070 58.899 1.171 RESID 21 (R): CB 30.476 30.476 29.804 0.672 RESID 21 (R): H 8.086 8.086 7.473 0.613 RESID 22 (V): N 112.224 112.224 120.105 -7.881 RESID 22 (V): HA 4.022 4.022 3.634 0.388 RESID 22 (V): C 179.211 179.211 177.274 1.937 RESID 22 (V): CA 64.946 64.946 65.350 -0.404 RESID 22 (V): CB 30.663 30.663 30.982 -0.319 RESID 22 (V): H 7.943 7.943 7.634 0.309 RESID 23 (L): N 122.146 122.146 122.171 -0.025 RESID 23 (L): HA 3.986 3.986 3.997 -0.011 RESID 23 (L): C 178.347 178.347 178.435 -0.088 RESID 23 (L): CA 57.249 57.249 57.511 -0.262 RESID 23 (L): CB 40.850 40.850 40.623 0.227 RESID 23 (L): H 7.692 7.692 8.169 -0.477 RESID 24 (N): N 118.578 118.578 117.730 0.848 RESID 24 (N): HA 4.529 4.529 4.412 0.117 RESID 24 (N): C 178.060 178.060 176.727 1.333 RESID 24 (N): CA 55.606 55.606 56.150 -0.544 RESID 24 (N): CB 37.192 37.192 38.271 -1.079 RESID 24 (N): H 8.683 8.683 7.964 0.719 RESID 25 (K): N 118.395 118.395 118.904 -0.509 RESID 25 (K): HA 4.064 4.064 4.116 -0.052 RESID 25 (K): C 177.770 177.770 178.664 -0.894 RESID 25 (K): CA 58.245 58.245 58.350 -0.105 RESID 25 (K): CB 32.186 32.186 32.398 -0.212 RESID 25 (K): H 7.469 7.469 7.320 0.149 RESID 26 (L): N 121.105 121.105 118.673 2.432 RESID 26 (L): HA 4.091 4.091 4.195 -0.104 RESID 26 (L): C 178.609 178.609 178.170 0.439 RESID 26 (L): CA 57.742 57.742 56.797 0.945 RESID 26 (L): CB 42.191 42.191 42.087 0.104 RESID 26 (L): H 7.209 7.209 7.936 -0.727 RESID 27 (G): N 104.036 104.036 104.141 -0.105 RESID 27 (G): C 173.508 173.508 175.090 -1.582 RESID 27 (G): CA 44.233 44.233 45.024 -0.791 RESID 27 (G): H 7.691 7.691 8.397 -0.706 RESID 28 (G): N 106.538 106.538 109.075 -2.537 RESID 28 (G): C 175.737 175.737 174.167 1.570 RESID 28 (G): CA 47.618 47.618 45.978 1.639 RESID 28 (G): H 8.603 8.603 7.714 0.889 RESID 29 (V): N 112.116 112.116 113.424 -1.308 RESID 29 (V): HA 4.949 4.949 4.432 0.517 RESID 29 (V): C 174.487 174.487 175.226 -0.739 RESID 29 (V): CA 59.738 59.738 58.749 0.989 RESID 29 (V): CB 36.514 36.514 34.047 2.467 RESID 29 (V): H 7.974 7.974 7.260 0.714 RESID 30 (K): N 124.568 124.568 122.004 2.564 RESID 30 (K): HA 4.648 4.648 4.458 0.190 RESID 30 (K): C 174.964 174.964 175.677 -0.713 RESID 30 (K): CA 56.003 56.003 56.831 -0.828 RESID 30 (K): CB 34.639 34.639 33.042 1.597 RESID 30 (K): H 8.370 8.370 8.664 -0.294 RESID 31 (Y): N 121.504 121.504 120.458 1.046 RESID 31 (Y): HA 5.984 5.984 5.488 0.496 RESID 31 (Y): C 172.758 172.758 174.298 -1.540 RESID 31 (Y): CA 55.124 55.124 55.087 0.038 RESID 31 (Y): CB 42.781 42.781 41.746 1.035 RESID 31 (Y): H 8.531 8.531 8.051 0.480 RESID 32 (D): N 119.262 119.262 120.989 -1.727 RESID 32 (D): HA 4.992 4.992 4.899 0.093 RESID 32 (D): C 174.839 174.839 174.747 0.092 RESID 32 (D): CA 53.283 53.283 53.398 -0.115 RESID 32 (D): CB 44.851 44.851 44.392 0.459 RESID 32 (D): H 8.750 8.750 8.366 0.384 RESID 33 (I): N 124.951 124.951 120.352 4.599 RESID 33 (I): HA 4.359 4.359 4.629 -0.270 RESID 33 (I): C 173.855 173.855 174.712 -0.857 RESID 33 (I): CA 61.932 61.932 60.068 1.865 RESID 33 (I): CB 39.634 39.634 39.352 0.282 RESID 33 (I): H 9.001 9.001 8.423 0.578 RESID 34 (D): N 130.202 130.202 128.309 1.893 RESID 34 (D): HA 4.975 4.975 5.050 -0.075 RESID 34 (D): C 175.761 175.761 175.426 0.335 RESID 34 (D): CA 51.809 51.809 53.230 -1.421 RESID 34 (D): CB 41.241 41.241 42.031 -0.790 RESID 34 (D): H 9.033 9.033 8.339 0.694 RESID 35 (L): N 123.830 123.830 126.191 -2.361 RESID 35 (L): HA 4.310 4.310 4.275 0.035 RESID 35 (L): CA 59.862 59.862 59.296 0.566 RESID 35 (L): CB 39.352 39.352 40.342 -0.990 RESID 35 (L): H 8.888 8.888 8.839 0.049 RESID 36 (P): HA 4.296 4.296 4.236 0.060 RESID 36 (P): C 177.959 177.959 177.842 0.117 RESID 36 (P): CA 66.386 66.386 65.482 0.904 RESID 36 (P): CB 31.493 31.493 31.322 0.171 RESID 37 (N): N 110.308 110.308 113.615 -3.307 RESID 37 (N): HA 4.899 4.899 4.699 0.200 RESID 37 (N): C 172.880 172.880 174.991 -2.111 RESID 37 (N): CA 52.608 52.608 53.110 -0.502 RESID 37 (N): CB 38.545 38.545 39.458 -0.913 RESID 37 (N): H 7.255 7.255 7.512 -0.257 RESID 38 (K): N 119.648 119.648 117.209 2.439 RESID 38 (K): HA 3.832 3.832 3.924 -0.092 RESID 38 (K): C 175.375 175.375 175.049 0.326 RESID 38 (K): CA 58.228 58.228 57.436 0.792 RESID 38 (K): CB 29.452 29.452 29.708 -0.256 RESID 38 (K): H 8.328 8.328 8.033 0.295 RESID 39 (K): N 116.950 116.950 118.300 -1.350 RESID 39 (K): HA 5.654 5.654 4.552 1.102 RESID 39 (K): C 174.797 174.797 174.405 0.392 RESID 39 (K): CA 54.904 54.904 54.882 0.022 RESID 39 (K): CB 37.619 37.619 36.642 0.977 RESID 39 (K): H 8.203 8.203 7.529 0.674 RESID 40 (V): N 121.279 121.279 121.671 -0.392 RESID 40 (V): HA 4.974 4.974 4.732 0.242 RESID 40 (V): C 173.992 173.992 174.386 -0.394 RESID 40 (V): CA 60.691 60.691 60.430 0.261 RESID 40 (V): CB 35.817 35.817 34.069 1.748 RESID 40 (V): H 9.115 9.115 8.376 0.739 RESID 41 (C): N 126.779 126.779 128.184 -1.405 RESID 41 (C): HA 5.635 5.635 4.918 0.717 RESID 41 (C): C 174.839 174.839 172.865 1.974 RESID 41 (C): CA 56.971 56.971 57.283 -0.312 RESID 41 (C): CB 29.139 29.139 28.497 0.641 RESID 41 (C): H 8.767 8.767 8.404 0.363 RESID 42 (I): N 125.941 125.941 128.786 -2.845 RESID 42 (I): HA 4.979 4.979 4.945 0.034 RESID 42 (I): C 174.113 174.113 173.103 1.010 RESID 42 (I): CA 61.229 61.229 59.391 1.838 RESID 42 (I): CB 42.439 42.439 42.060 0.379 RESID 42 (I): H 9.697 9.697 9.137 0.560 RESID 43 (E): N 130.488 130.488 129.882 0.606 RESID 43 (E): HA 5.456 5.456 4.772 0.684 RESID 43 (E): C 176.185 176.185 174.778 1.407 RESID 43 (E): CA 54.885 54.885 55.534 -0.649 RESID 43 (E): CB 32.026 32.026 32.080 -0.054 RESID 43 (E): H 9.510 9.510 8.439 1.071 RESID 44 (S): N 119.391 119.391 122.847 -3.456 RESID 44 (S): HA 4.868 4.868 4.864 0.004 RESID 44 (S): C 173.026 173.026 174.999 -1.973 RESID 44 (S): CA 59.104 59.104 56.072 3.032 RESID 44 (S): CB 66.159 66.159 66.339 -0.180 RESID 44 (S): H 8.681 8.681 8.115 0.566 RESID 45 (E): N 121.420 121.420 120.556 0.864 RESID 45 (E): HA 4.554 4.554 4.259 0.295 RESID 45 (E): C 177.473 177.473 177.193 0.280 RESID 45 (E): CA 56.207 56.207 58.962 -2.756 RESID 45 (E): CB 29.851 29.851 29.846 0.005 RESID 45 (E): H 9.026 9.026 8.878 0.148 RESID 46 (H): N 119.653 119.653 116.339 3.314 RESID 46 (H): HA 4.643 4.643 4.763 -0.120 RESID 46 (H): C 175.514 175.514 175.049 0.465 RESID 46 (H): CA 56.915 56.915 56.439 0.476 RESID 46 (H): CB 31.725 31.725 31.265 0.460 RESID 46 (H): H 8.423 8.423 7.586 0.837 RESID 47 (S): N 116.562 116.562 115.129 1.433 RESID 47 (S): HA 4.349 4.349 4.408 -0.059 RESID 47 (S): C 174.638 174.638 174.319 0.319 RESID 47 (S): CA 57.438 57.438 59.906 -2.468 RESID 47 (S): CB 65.022 65.022 62.870 2.152 RESID 47 (S): H 9.093 9.093 8.763 0.330 RESID 48 (M): N 121.402 121.402 123.121 -1.719 RESID 48 (M): HA 3.412 3.412 4.360 -0.948 RESID 48 (M): C 177.797 177.797 174.309 3.488 RESID 48 (M): CA 60.298 60.298 56.167 4.130 RESID 48 (M): CB 30.776 30.776 32.206 -1.430 RESID 48 (M): H 8.920 8.920 9.147 -0.227 RESID 49 (D): N 116.251 116.251 113.029 3.222 RESID 49 (D): HA 4.202 4.202 4.624 -0.422 RESID 49 (D): C 179.291 179.291 176.477 2.814 RESID 49 (D): CA 57.555 57.555 55.351 2.204 RESID 49 (D): CB 40.852 40.852 39.810 1.042 RESID 49 (D): H 8.345 8.345 8.086 0.259 RESID 50 (T): N 120.023 120.023 116.453 3.570 RESID 50 (T): HA 4.305 4.305 4.139 0.166 RESID 50 (T): C 177.416 177.416 176.010 1.406 RESID 50 (T): CA 66.392 66.392 64.820 1.572 RESID 50 (T): CB 68.452 68.452 68.663 -0.211 RESID 50 (T): H 8.019 8.019 8.228 -0.209 RESID 51 (L): N 124.562 124.562 121.493 3.069 RESID 51 (L): HA 3.508 3.508 3.827 -0.319 RESID 51 (L): C 177.386 177.386 178.281 -0.895 RESID 51 (L): CA 58.463 58.463 58.207 0.256 RESID 51 (L): CB 42.368 42.368 39.964 2.404 RESID 51 (L): H 8.043 8.043 7.935 0.108 RESID 52 (L): N 120.718 120.718 115.884 4.834 RESID 52 (L): HA 3.546 3.546 3.935 -0.389 RESID 52 (L): C 178.065 178.065 178.626 -0.561 RESID 52 (L): CA 58.471 58.471 57.787 0.684 RESID 52 (L): CB 42.701 42.701 40.389 2.312 RESID 52 (L): H 8.993 8.993 7.475 1.518 RESID 53 (A): N 118.641 118.641 122.058 -3.417 RESID 53 (A): HA 3.913 3.913 3.926 -0.013 RESID 53 (A): C 180.677 180.677 179.214 1.463 RESID 53 (A): CA 55.035 55.035 55.154 -0.119 RESID 53 (A): CB 18.169 18.169 18.021 0.148 RESID 53 (A): H 7.859 7.859 7.640 0.219 RESID 54 (T): N 114.407 114.407 114.449 -0.042 RESID 54 (T): HA 3.662 3.662 4.012 -0.350 RESID 54 (T): C 175.694 175.694 177.091 -1.397 RESID 54 (T): CA 67.449 67.449 66.738 0.711 RESID 54 (T): CB 68.226 68.226 69.008 -0.782 RESID 54 (T): H 7.688 7.688 7.352 0.336 RESID 55 (L): N 119.491 119.491 122.099 -2.608 RESID 55 (L): HA 3.802 3.802 3.970 -0.168 RESID 55 (L): C 179.660 179.660 178.139 1.521 RESID 55 (L): CA 57.851 57.851 58.151 -0.299 RESID 55 (L): CB 43.007 43.007 41.867 1.139 RESID 55 (L): H 8.104 8.104 8.244 -0.140 RESID 56 (K): N 119.317 119.317 116.032 3.285 RESID 56 (K): HA 3.969 3.969 4.138 -0.169 RESID 56 (K): C 179.227 179.227 177.749 1.478 RESID 56 (K): CA 59.776 59.776 57.914 1.862 RESID 56 (K): CB 32.222 32.222 31.833 0.389 RESID 56 (K): H 8.333 8.333 8.614 -0.281 RESID 57 (K): N 120.188 120.188 119.821 0.367 RESID 57 (K): HA 4.162 4.162 4.104 0.058 RESID 57 (K): C 178.128 178.128 177.809 0.319 RESID 57 (K): CA 59.083 59.083 58.836 0.247 RESID 57 (K): CB 32.452 32.452 32.392 0.060 RESID 57 (K): H 7.646 7.646 7.514 0.132 RESID 58 (T): N 106.563 106.563 110.416 -3.853 RESID 58 (T): HA 4.277 4.277 4.378 -0.101 RESID 58 (T): C 175.933 175.933 175.055 0.878 RESID 58 (T): CA 63.742 63.742 61.996 1.746 RESID 58 (T): CB 71.108 71.108 69.624 1.484 RESID 58 (T): H 7.483 7.483 7.744 -0.261 RESID 59 (G): N 108.569 108.569 109.991 -1.422 RESID 59 (G): C 173.171 173.171 174.271 -1.100 RESID 59 (G): CA 44.991 44.991 45.292 -0.301 RESID 59 (G): H 7.774 7.774 7.347 0.427 RESID 60 (A): N 122.420 122.420 122.534 -0.114 RESID 60 (A): HA 4.506 4.506 4.306 0.200 RESID 60 (A): C 177.155 177.155 177.657 -0.502 RESID 60 (A): CA 51.055 51.055 51.599 -0.544 RESID 60 (A): CB 20.308 20.308 20.082 0.226 RESID 60 (A): H 7.524 7.524 7.454 0.070 RESID 61 (T): N 117.690 117.690 117.463 0.227 RESID 61 (T): HA 4.321 4.321 4.167 0.154 RESID 61 (T): C 174.635 174.635 174.043 0.592 RESID 61 (T): CA 63.922 63.922 63.598 0.324 RESID 61 (T): CB 68.904 68.904 68.624 0.280 RESID 61 (T): H 8.491 8.491 8.578 -0.087 RESID 62 (V): N 129.030 129.030 126.752 2.278 RESID 62 (V): HA 5.314 5.314 4.377 0.937 RESID 62 (V): C 174.947 174.947 175.393 -0.446 RESID 62 (V): CA 60.315 60.315 61.651 -1.336 RESID 62 (V): CB 35.664 35.664 33.955 1.710 RESID 62 (V): H 8.709 8.709 8.333 0.376 RESID 63 (S): N 119.588 119.588 123.232 -3.644 RESID 63 (S): HA 4.865 4.865 4.837 0.028 RESID 63 (S): C 173.019 173.019 172.203 0.816 RESID 63 (S): CA 57.347 57.347 57.116 0.231 RESID 63 (S): CB 65.605 65.605 65.599 0.006 RESID 63 (S): H 8.988 8.988 8.665 0.323 RESID 64 (Y): N 125.400 125.400 125.150 0.250 RESID 64 (Y): HA 4.579 4.579 3.219 1.360 RESID 64 (Y): C 175.523 175.523 174.202 1.321 RESID 64 (Y): CA 57.454 57.454 56.209 1.245 RESID 64 (Y): CB 39.022 39.022 38.571 0.451 RESID 64 (Y): H 9.391 9.391 8.605 0.786 RESID 65 (L): N 128.500 128.500 126.491 2.009 RESID 65 (L): HA 4.319 4.319 4.046 0.273 RESID 65 (L): C 176.473 176.473 177.468 -0.995 RESID 65 (L): CA 54.677 54.677 55.231 -0.554 RESID 65 (L): CB 42.058 42.058 42.481 -0.423 RESID 65 (L): H 8.304 8.304 8.330 -0.026 RESID 66 (G): N 105.737 105.737 105.163 0.574 RESID 66 (G): C 171.330 171.330 172.325 -0.995 RESID 66 (G): CA 45.036 45.036 44.593 0.443 RESID 66 (G): H 5.977 5.977 7.864 -1.887 RESID 67 (L): N 120.133 120.133 121.169 -1.036 RESID 67 (L): HA 4.782 4.782 4.676 0.106 RESID 67 (L): C 177.339 177.339 176.953 0.386 RESID 67 (L): CA 54.376 54.376 53.931 0.445 RESID 67 (L): CB 43.881 43.881 41.686 2.195 RESID 67 (L): H 7.947 7.947 8.505 -0.558 N HA C CA CB H RESID 3 (K): -0.650 0.442 -0.392 -1.335 0.464 -0.621 RESID 4 (H): -0.963 -0.062 1.262 1.421 1.884 -0.010 RESID 5 (E): -4.203 0.437 -0.454 0.246 0.092 0.275 RESID 6 (F): -4.765 0.223 1.512 -0.257 -1.456 -0.260 RESID 7 (S): -0.797 0.487 2.137 -0.688 -0.135 0.366 RESID 8 (V): -1.719 -0.214 -0.969 0.397 -0.000 -0.483 RESID 9 (D): -3.201 -0.018 -0.270 -0.371 -1.800 0.077 RESID 10 (M): 1.894 0.329 -0.581 -1.346 1.468 -0.644 RESID 11 (T): -4.012 -0.102 -0.283 0.126 0.124 0.038 RESID 12 (C): -4.425 -0.008 -1.986 0.206 2.191 -0.018 RESID 13 (G): -0.919 ----- -0.839 -1.280 ----- 0.386 RESID 14 (G): 2.121 ----- 0.046 -0.637 ----- 0.411 RESID 15 (C): 1.045 0.057 -0.041 -0.239 0.810 -0.481 RESID 16 (A): -0.445 -0.053 1.029 0.903 0.175 -0.457 RESID 17 (E): 0.283 0.054 0.128 0.269 -0.198 0.547 RESID 18 (A): 2.322 -0.015 0.021 0.489 -0.235 0.519 RESID 19 (V): -0.453 -0.361 -1.674 0.642 0.025 0.115 RESID 20 (S): -3.004 0.058 -0.697 0.597 -0.387 -0.222 RESID 21 (R): -1.747 0.076 1.826 1.171 0.672 0.613 RESID 22 (V): -7.881 0.388 1.937 -0.404 -0.319 0.309 RESID 23 (L): -0.025 -0.011 -0.088 -0.262 0.227 -0.477 RESID 24 (N): 0.848 0.117 1.333 -0.544 -1.079 0.719 RESID 25 (K): -0.509 -0.052 -0.894 -0.105 -0.212 0.149 RESID 26 (L): 2.432 -0.104 0.439 0.945 0.104 -0.727 RESID 27 (G): -0.105 ----- -1.582 -0.791 ----- -0.706 RESID 28 (G): -2.537 ----- 1.570 1.639 ----- 0.889 RESID 29 (V): -1.308 0.517 -0.739 0.989 2.467 0.714 RESID 30 (K): 2.564 0.190 -0.713 -0.828 1.597 -0.294 RESID 31 (Y): 1.046 0.496 -1.540 0.038 1.035 0.480 RESID 32 (D): -1.727 0.093 0.092 -0.115 0.459 0.384 RESID 33 (I): 4.599 -0.270 -0.857 1.865 0.282 0.578 RESID 34 (D): 1.893 -0.075 0.335 -1.421 -0.790 0.694 RESID 35 (L): -2.361 0.035 ----- 0.566 -0.990 0.049 RESID 36 (P): ----- 0.060 0.117 0.904 0.171 ----- RESID 37 (N): -3.307 0.200 -2.111 -0.502 -0.913 -0.257 RESID 38 (K): 2.439 -0.092 0.326 0.792 -0.256 0.295 RESID 39 (K): -1.350 1.102 0.392 0.022 0.977 0.674 RESID 40 (V): -0.392 0.242 -0.394 0.261 1.748 0.739 RESID 41 (C): -1.405 0.717 1.974 -0.312 0.641 0.363 RESID 42 (I): -2.845 0.034 1.010 1.838 0.379 0.560 RESID 43 (E): 0.606 0.684 1.407 -0.649 -0.054 1.071 RESID 44 (S): -3.456 0.004 -1.973 3.032 -0.180 0.566 RESID 45 (E): 0.864 0.295 0.280 -2.756 0.005 0.148 RESID 46 (H): 3.314 -0.120 0.465 0.476 0.460 0.837 RESID 47 (S): 1.433 -0.059 0.319 -2.468 2.152 0.330 RESID 48 (M): -1.719 -0.948 3.488 4.130 -1.430 -0.227 RESID 49 (D): 3.222 -0.422 2.814 2.204 1.042 0.259 RESID 50 (T): 3.570 0.166 1.406 1.572 -0.211 -0.209 RESID 51 (L): 3.069 -0.319 -0.895 0.256 2.404 0.108 RESID 52 (L): 4.834 -0.389 -0.561 0.684 2.312 1.518 RESID 53 (A): -3.417 -0.013 1.463 -0.119 0.148 0.219 RESID 54 (T): -0.042 -0.350 -1.397 0.711 -0.782 0.336 RESID 55 (L): -2.608 -0.168 1.521 -0.299 1.139 -0.140 RESID 56 (K): 3.285 -0.169 1.478 1.862 0.389 -0.281 RESID 57 (K): 0.367 0.058 0.319 0.247 0.060 0.132 RESID 58 (T): -3.853 -0.101 0.878 1.746 1.484 -0.261 RESID 59 (G): -1.422 ----- -1.100 -0.301 ----- 0.427 RESID 60 (A): -0.114 0.200 -0.502 -0.544 0.226 0.070 RESID 61 (T): 0.227 0.154 0.592 0.324 0.280 -0.087 RESID 62 (V): 2.278 0.937 -0.446 -1.336 1.710 0.376 RESID 63 (S): -3.644 0.028 0.816 0.231 0.006 0.323 RESID 64 (Y): 0.250 1.360 1.321 1.245 0.451 0.786 RESID 65 (L): 2.009 0.273 -0.995 -0.554 -0.423 -0.026 RESID 66 (G): 0.574 ----- -0.995 0.443 ----- -1.887 RESID 67 (L): -1.036 0.106 0.386 0.445 2.195 -0.558 DATA CS_STAT_INFO N RMS: 2.566 ppm Count: 64 Average Difference: 0.390 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 70 Average Difference: -0.107 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 65 Average Difference: -0.136 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 66 Average Difference: -0.249 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 60 Average Difference: -0.378 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 64 Average Difference: -0.142 +/- 0.533 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.561 -0.308 RESID 2 (P): C 174.299 174.299 175.617 -1.318 RESID 2 (P): CA 63.335 63.335 63.120 0.215 RESID 2 (P): CB 32.633 32.633 32.344 0.289 RESID 3 (K): N 121.020 121.020 120.118 0.902 RESID 3 (K): HA 4.934 4.934 4.600 0.334 RESID 3 (K): C 175.055 175.055 175.006 0.049 RESID 3 (K): CA 54.894 54.894 55.041 -0.147 RESID 3 (K): CB 34.382 34.382 35.258 -0.876 RESID 3 (K): H 8.038 8.038 8.217 -0.179 RESID 4 (H): N 122.815 122.815 121.924 0.891 RESID 4 (H): HA 4.959 4.959 5.025 -0.066 RESID 4 (H): C 174.771 174.771 173.754 1.017 RESID 4 (H): CA 56.042 56.042 54.538 1.504 RESID 4 (H): CB 35.244 35.244 32.399 2.845 RESID 4 (H): H 8.908 8.908 9.021 -0.113 RESID 5 (E): N 122.404 122.404 127.956 -5.552 RESID 5 (E): HA 5.293 5.293 4.605 0.688 RESID 5 (E): C 174.389 174.389 174.612 -0.223 RESID 5 (E): CA 55.848 55.848 55.765 0.083 RESID 5 (E): CB 32.742 32.742 31.434 1.308 RESID 5 (E): H 8.951 8.951 8.489 0.462 RESID 6 (F): N 119.234 119.234 124.931 -5.697 RESID 6 (F): HA 5.185 5.185 4.803 0.382 RESID 6 (F): C 175.130 175.130 173.560 1.570 RESID 6 (F): CA 56.746 56.746 56.841 -0.095 RESID 6 (F): CB 42.682 42.682 43.814 -1.132 RESID 6 (F): H 9.075 9.075 8.150 0.925 RESID 7 (S): N 118.028 118.028 120.148 -2.120 RESID 7 (S): HA 5.322 5.322 4.782 0.540 RESID 7 (S): C 174.651 174.651 173.015 1.636 RESID 7 (S): CA 56.636 56.636 56.674 -0.038 RESID 7 (S): CB 63.983 63.983 63.866 0.117 RESID 7 (S): H 9.346 9.346 8.341 1.005 RESID 8 (V): N 125.476 125.476 124.761 0.715 RESID 8 (V): HA 4.683 4.683 4.698 -0.015 RESID 8 (V): C 174.360 174.360 174.677 -0.317 RESID 8 (V): CA 61.020 61.020 60.657 0.363 RESID 8 (V): CB 35.221 35.221 35.340 -0.119 RESID 8 (V): H 8.129 8.129 8.558 -0.429 RESID 9 (D): N 124.989 124.989 130.072 -5.083 RESID 9 (D): HA 4.696 4.696 4.785 -0.089 RESID 9 (D): C 175.278 175.278 175.625 -0.347 RESID 9 (D): CA 54.011 54.011 53.840 0.171 RESID 9 (D): CB 40.521 40.521 41.617 -1.096 RESID 9 (D): H 8.285 8.285 8.121 0.164 RESID 10 (M): N 125.927 125.927 123.414 2.513 RESID 10 (M): HA 4.712 4.712 4.421 0.291 RESID 10 (M): C 175.748 175.748 176.536 -0.788 RESID 10 (M): CA 54.825 54.825 55.978 -1.153 RESID 10 (M): CB 34.030 34.030 31.682 2.348 RESID 10 (M): H 8.096 8.096 8.586 -0.490 RESID 11 (T): N 116.339 116.339 116.854 -0.515 RESID 11 (T): HA 4.326 4.326 4.435 -0.109 RESID 11 (T): C 174.832 174.832 175.620 -0.788 RESID 11 (T): CA 63.908 63.908 62.806 1.103 RESID 11 (T): CB 69.529 69.529 69.240 0.289 RESID 11 (T): H 8.886 8.886 8.755 0.131 RESID 12 (C): N 117.534 117.534 121.847 -4.313 RESID 12 (C): HA 4.795 4.795 4.721 0.074 RESID 12 (C): C 174.892 174.892 176.442 -1.550 RESID 12 (C): CA 57.615 57.615 58.558 -0.943 RESID 12 (C): CB 29.481 29.481 27.526 1.955 RESID 12 (C): H 8.183 8.183 8.218 -0.035 RESID 13 (G): N 110.516 110.516 111.174 -0.658 RESID 13 (G): C 175.328 175.328 176.304 -0.976 RESID 13 (G): CA 46.581 46.581 47.786 -1.205 RESID 13 (G): H 8.737 8.737 8.341 0.396 RESID 14 (G): N 110.521 110.521 108.817 1.704 RESID 14 (G): C 175.741 175.741 175.898 -0.157 RESID 14 (G): CA 46.006 46.006 47.009 -1.003 RESID 14 (G): H 8.677 8.677 8.520 0.157 RESID 15 (C): N 121.304 121.304 120.449 0.855 RESID 15 (C): HA 4.363 4.363 4.579 -0.216 RESID 15 (C): C 176.557 176.557 176.444 0.113 RESID 15 (C): CA 61.356 61.356 58.568 2.788 RESID 15 (C): CB 28.522 28.522 26.519 2.003 RESID 15 (C): H 7.853 7.853 8.334 -0.481 RESID 16 (A): N 121.907 121.907 123.791 -1.884 RESID 16 (A): HA 4.022 4.022 4.116 -0.094 RESID 16 (A): C 180.089 180.089 179.294 0.795 RESID 16 (A): CA 55.794 55.794 54.908 0.886 RESID 16 (A): CB 18.282 18.282 18.054 0.228 RESID 16 (A): H 8.196 8.196 8.691 -0.495 RESID 17 (E): N 118.976 118.976 119.268 -0.292 RESID 17 (E): HA 4.065 4.065 3.954 0.111 RESID 17 (E): C 178.541 178.541 178.379 0.162 RESID 17 (E): CA 59.680 59.680 59.154 0.526 RESID 17 (E): CB 29.181 29.181 29.117 0.064 RESID 17 (E): H 8.518 8.518 7.831 0.687 RESID 18 (A): N 122.909 122.909 120.738 2.171 RESID 18 (A): HA 4.089 4.089 4.157 -0.068 RESID 18 (A): C 179.665 179.665 179.984 -0.319 RESID 18 (A): CA 55.084 55.084 54.635 0.449 RESID 18 (A): CB 18.145 18.145 18.023 0.122 RESID 18 (A): H 7.863 7.863 7.370 0.493 RESID 19 (V): N 118.050 118.050 118.382 -0.332 RESID 19 (V): HA 3.297 3.297 3.616 -0.319 RESID 19 (V): C 176.602 176.602 178.171 -1.569 RESID 19 (V): CA 66.301 66.301 65.447 0.854 RESID 19 (V): CB 31.471 31.471 31.275 0.196 RESID 19 (V): H 7.989 7.989 7.787 0.202 RESID 20 (S): N 113.425 113.425 115.330 -1.905 RESID 20 (S): HA 4.086 4.086 3.925 0.161 RESID 20 (S): C 175.600 175.600 176.413 -0.813 RESID 20 (S): CA 62.064 62.064 61.486 0.578 RESID 20 (S): CB 62.443 62.443 62.768 -0.325 RESID 20 (S): H 7.808 7.808 7.767 0.041 RESID 21 (R): N 119.858 119.858 121.483 -1.625 RESID 21 (R): HA 4.004 4.004 4.025 -0.021 RESID 21 (R): C 180.231 180.231 178.475 1.756 RESID 21 (R): CA 60.070 60.070 59.167 0.903 RESID 21 (R): CB 30.476 30.476 30.114 0.362 RESID 21 (R): H 8.086 8.086 7.400 0.686 RESID 22 (V): N 112.224 112.224 119.695 -7.471 RESID 22 (V): HA 4.022 4.022 3.670 0.352 RESID 22 (V): C 179.211 179.211 177.865 1.346 RESID 22 (V): CA 64.946 64.946 65.141 -0.195 RESID 22 (V): CB 30.663 30.663 31.413 -0.750 RESID 22 (V): H 7.943 7.943 7.655 0.288 RESID 23 (L): N 122.146 122.146 122.217 -0.071 RESID 23 (L): HA 3.986 3.986 4.027 -0.041 RESID 23 (L): C 178.347 178.347 177.906 0.441 RESID 23 (L): CA 57.249 57.249 57.197 0.052 RESID 23 (L): CB 40.850 40.850 41.332 -0.482 RESID 23 (L): H 7.692 7.692 8.084 -0.392 RESID 24 (N): N 118.578 118.578 116.786 1.792 RESID 24 (N): HA 4.529 4.529 4.458 0.071 RESID 24 (N): C 178.060 178.060 176.834 1.226 RESID 24 (N): CA 55.606 55.606 56.989 -1.383 RESID 24 (N): CB 37.192 37.192 38.184 -0.992 RESID 24 (N): H 8.683 8.683 8.121 0.562 RESID 25 (K): N 118.395 118.395 119.210 -0.815 RESID 25 (K): HA 4.064 4.064 4.109 -0.045 RESID 25 (K): C 177.770 177.770 178.509 -0.739 RESID 25 (K): CA 58.245 58.245 58.734 -0.489 RESID 25 (K): CB 32.186 32.186 32.409 -0.223 RESID 25 (K): H 7.469 7.469 7.523 -0.054 RESID 26 (L): N 121.105 121.105 118.141 2.964 RESID 26 (L): HA 4.091 4.091 4.272 -0.181 RESID 26 (L): C 178.609 178.609 178.166 0.443 RESID 26 (L): CA 57.742 57.742 56.459 1.283 RESID 26 (L): CB 42.191 42.191 42.023 0.168 RESID 26 (L): H 7.209 7.209 7.365 -0.156 RESID 27 (G): N 104.036 104.036 103.232 0.804 RESID 27 (G): C 173.508 173.508 174.931 -1.423 RESID 27 (G): CA 44.233 44.233 45.037 -0.804 RESID 27 (G): H 7.691 7.691 8.304 -0.613 RESID 28 (G): N 106.538 106.538 109.064 -2.526 RESID 28 (G): C 175.737 175.737 173.921 1.816 RESID 28 (G): CA 47.618 47.618 46.225 1.393 RESID 28 (G): H 8.603 8.603 7.835 0.768 RESID 29 (V): N 112.116 112.116 111.605 0.511 RESID 29 (V): HA 4.949 4.949 4.360 0.589 RESID 29 (V): C 174.487 174.487 174.637 -0.150 RESID 29 (V): CA 59.738 59.738 58.965 0.773 RESID 29 (V): CB 36.514 36.514 34.298 2.216 RESID 29 (V): H 7.974 7.974 7.425 0.549 RESID 30 (K): N 124.568 124.568 121.364 3.204 RESID 30 (K): HA 4.648 4.648 4.387 0.261 RESID 30 (K): C 174.964 174.964 175.315 -0.351 RESID 30 (K): CA 56.003 56.003 56.317 -0.314 RESID 30 (K): CB 34.639 34.639 32.578 2.061 RESID 30 (K): H 8.370 8.370 8.525 -0.155 RESID 31 (Y): N 121.504 121.504 119.088 2.416 RESID 31 (Y): HA 5.984 5.984 5.468 0.516 RESID 31 (Y): C 172.758 172.758 173.969 -1.211 RESID 31 (Y): CA 55.124 55.124 55.162 -0.038 RESID 31 (Y): CB 42.781 42.781 41.824 0.957 RESID 31 (Y): H 8.531 8.531 7.813 0.718 RESID 32 (D): N 119.262 119.262 121.846 -2.584 RESID 32 (D): HA 4.992 4.992 5.048 -0.056 RESID 32 (D): C 174.839 174.839 174.685 0.154 RESID 32 (D): CA 53.283 53.283 53.851 -0.568 RESID 32 (D): CB 44.851 44.851 44.466 0.385 RESID 32 (D): H 8.750 8.750 9.028 -0.278 RESID 33 (I): N 124.951 124.951 121.579 3.372 RESID 33 (I): HA 4.359 4.359 4.674 -0.315 RESID 33 (I): C 173.855 173.855 174.998 -1.143 RESID 33 (I): CA 61.932 61.932 59.434 2.498 RESID 33 (I): CB 39.634 39.634 39.029 0.605 RESID 33 (I): H 9.001 9.001 8.514 0.487 RESID 34 (D): N 130.202 130.202 127.346 2.856 RESID 34 (D): HA 4.975 4.975 5.048 -0.073 RESID 34 (D): C 175.761 175.761 176.580 -0.819 RESID 34 (D): CA 51.809 51.809 53.487 -1.678 RESID 34 (D): CB 41.241 41.241 42.217 -0.976 RESID 34 (D): H 9.033 9.033 8.255 0.778 RESID 35 (L): N 123.830 123.830 125.898 -2.068 RESID 35 (L): HA 4.310 4.310 4.305 0.005 RESID 35 (L): CA 59.862 59.862 58.746 1.116 RESID 35 (L): CB 39.352 39.352 39.413 -0.061 RESID 35 (L): H 8.888 8.888 8.703 0.185 RESID 36 (P): HA 4.296 4.296 4.324 -0.028 RESID 36 (P): C 177.959 177.959 177.563 0.396 RESID 36 (P): CA 66.386 66.386 64.816 1.570 RESID 36 (P): CB 31.493 31.493 31.505 -0.011 RESID 37 (N): N 110.308 110.308 113.864 -3.556 RESID 37 (N): HA 4.899 4.899 4.757 0.142 RESID 37 (N): C 172.880 172.880 175.262 -2.382 RESID 37 (N): CA 52.608 52.608 52.930 -0.322 RESID 37 (N): CB 38.545 38.545 39.964 -1.419 RESID 37 (N): H 7.255 7.255 7.615 -0.360 RESID 38 (K): N 119.648 119.648 116.592 3.056 RESID 38 (K): HA 3.832 3.832 3.836 -0.004 RESID 38 (K): C 175.375 175.375 174.467 0.908 RESID 38 (K): CA 58.228 58.228 57.551 0.677 RESID 38 (K): CB 29.452 29.452 30.219 -0.767 RESID 38 (K): H 8.328 8.328 8.130 0.198 RESID 39 (K): N 116.950 116.950 116.836 0.114 RESID 39 (K): HA 5.654 5.654 4.668 0.986 RESID 39 (K): C 174.797 174.797 174.500 0.297 RESID 39 (K): CA 54.904 54.904 54.715 0.188 RESID 39 (K): CB 37.619 37.619 36.633 0.986 RESID 39 (K): H 8.203 8.203 7.504 0.699 RESID 40 (V): N 121.279 121.279 120.353 0.926 RESID 40 (V): HA 4.974 4.974 4.466 0.508 RESID 40 (V): C 173.992 173.992 174.135 -0.143 RESID 40 (V): CA 60.691 60.691 61.334 -0.643 RESID 40 (V): CB 35.817 35.817 34.408 1.409 RESID 40 (V): H 9.115 9.115 8.001 1.114 RESID 41 (C): N 126.779 126.779 127.718 -0.939 RESID 41 (C): HA 5.635 5.635 5.060 0.575 RESID 41 (C): C 174.839 174.839 172.928 1.911 RESID 41 (C): CA 56.971 56.971 57.266 -0.295 RESID 41 (C): CB 29.139 29.139 29.094 0.045 RESID 41 (C): H 8.767 8.767 8.688 0.079 RESID 42 (I): N 125.941 125.941 128.224 -2.283 RESID 42 (I): HA 4.979 4.979 4.809 0.170 RESID 42 (I): C 174.113 174.113 173.232 0.881 RESID 42 (I): CA 61.229 61.229 59.613 1.616 RESID 42 (I): CB 42.439 42.439 42.310 0.129 RESID 42 (I): H 9.697 9.697 8.916 0.781 RESID 43 (E): N 130.488 130.488 129.942 0.546 RESID 43 (E): HA 5.456 5.456 4.768 0.688 RESID 43 (E): C 176.185 176.185 174.254 1.931 RESID 43 (E): CA 54.885 54.885 55.170 -0.285 RESID 43 (E): CB 32.026 32.026 31.536 0.490 RESID 43 (E): H 9.510 9.510 8.486 1.024 RESID 44 (S): N 119.391 119.391 121.628 -2.237 RESID 44 (S): HA 4.868 4.868 4.701 0.167 RESID 44 (S): C 173.026 173.026 175.049 -2.023 RESID 44 (S): CA 59.104 59.104 56.411 2.693 RESID 44 (S): CB 66.159 66.159 64.812 1.347 RESID 44 (S): H 8.681 8.681 8.665 0.016 RESID 45 (E): N 121.420 121.420 121.469 -0.049 RESID 45 (E): HA 4.554 4.554 4.202 0.352 RESID 45 (E): C 177.473 177.473 177.002 0.471 RESID 45 (E): CA 56.207 56.207 58.359 -2.152 RESID 45 (E): CB 29.851 29.851 29.554 0.297 RESID 45 (E): H 9.026 9.026 8.632 0.394 RESID 46 (H): N 119.653 119.653 116.530 3.123 RESID 46 (H): HA 4.643 4.643 4.791 -0.148 RESID 46 (H): C 175.514 175.514 175.022 0.492 RESID 46 (H): CA 56.915 56.915 55.469 1.446 RESID 46 (H): CB 31.725 31.725 30.998 0.727 RESID 46 (H): H 8.423 8.423 8.160 0.263 RESID 47 (S): N 116.562 116.562 117.787 -1.225 RESID 47 (S): HA 4.349 4.349 4.248 0.101 RESID 47 (S): C 174.638 174.638 173.981 0.657 RESID 47 (S): CA 57.438 57.438 59.191 -1.753 RESID 47 (S): CB 65.022 65.022 63.389 1.633 RESID 47 (S): H 9.093 9.093 8.281 0.812 RESID 48 (M): N 121.402 121.402 124.821 -3.419 RESID 48 (M): HA 3.412 3.412 4.313 -0.901 RESID 48 (M): C 177.797 177.797 173.729 4.068 RESID 48 (M): CA 60.298 60.298 57.202 3.096 RESID 48 (M): CB 30.776 30.776 31.421 -0.645 RESID 48 (M): H 8.920 8.920 9.166 -0.246 RESID 49 (D): N 116.251 116.251 116.447 -0.196 RESID 49 (D): HA 4.202 4.202 4.463 -0.261 RESID 49 (D): C 179.291 179.291 176.644 2.647 RESID 49 (D): CA 57.555 57.555 54.896 2.659 RESID 49 (D): CB 40.852 40.852 39.665 1.187 RESID 49 (D): H 8.345 8.345 8.369 -0.024 RESID 50 (T): N 120.023 120.023 116.887 3.136 RESID 50 (T): HA 4.305 4.305 4.110 0.195 RESID 50 (T): C 177.416 177.416 175.706 1.710 RESID 50 (T): CA 66.392 66.392 65.308 1.084 RESID 50 (T): CB 68.452 68.452 68.842 -0.390 RESID 50 (T): H 8.019 8.019 8.360 -0.341 RESID 51 (L): N 124.562 124.562 119.171 5.391 RESID 51 (L): HA 3.508 3.508 3.948 -0.440 RESID 51 (L): C 177.386 177.386 178.329 -0.943 RESID 51 (L): CA 58.463 58.463 57.870 0.593 RESID 51 (L): CB 42.368 42.368 40.358 2.010 RESID 51 (L): H 8.043 8.043 8.017 0.026 RESID 52 (L): N 120.718 120.718 117.371 3.347 RESID 52 (L): HA 3.546 3.546 3.788 -0.242 RESID 52 (L): C 178.065 178.065 178.791 -0.726 RESID 52 (L): CA 58.471 58.471 57.670 0.801 RESID 52 (L): CB 42.701 42.701 40.065 2.636 RESID 52 (L): H 8.993 8.993 7.478 1.515 RESID 53 (A): N 118.641 118.641 121.646 -3.005 RESID 53 (A): HA 3.913 3.913 3.911 0.002 RESID 53 (A): C 180.677 180.677 179.701 0.976 RESID 53 (A): CA 55.035 55.035 55.129 -0.094 RESID 53 (A): CB 18.169 18.169 18.025 0.144 RESID 53 (A): H 7.859 7.859 7.731 0.128 RESID 54 (T): N 114.407 114.407 115.694 -1.287 RESID 54 (T): HA 3.662 3.662 4.033 -0.371 RESID 54 (T): C 175.694 175.694 176.576 -0.882 RESID 54 (T): CA 67.449 67.449 65.739 1.710 RESID 54 (T): CB 68.226 68.226 68.587 -0.361 RESID 54 (T): H 7.688 7.688 7.515 0.173 RESID 55 (L): N 119.491 119.491 121.836 -2.345 RESID 55 (L): HA 3.802 3.802 3.935 -0.133 RESID 55 (L): C 179.660 179.660 178.806 0.854 RESID 55 (L): CA 57.851 57.851 58.081 -0.230 RESID 55 (L): CB 43.007 43.007 41.448 1.559 RESID 55 (L): H 8.104 8.104 8.698 -0.594 RESID 56 (K): N 119.317 119.317 118.549 0.768 RESID 56 (K): HA 3.969 3.969 4.077 -0.108 RESID 56 (K): C 179.227 179.227 179.514 -0.287 RESID 56 (K): CA 59.776 59.776 57.547 2.229 RESID 56 (K): CB 32.222 32.222 31.709 0.513 RESID 56 (K): H 8.333 8.333 8.404 -0.071 RESID 57 (K): N 120.188 120.188 119.928 0.260 RESID 57 (K): HA 4.162 4.162 4.048 0.114 RESID 57 (K): C 178.128 178.128 178.151 -0.023 RESID 57 (K): CA 59.083 59.083 58.923 0.160 RESID 57 (K): CB 32.452 32.452 31.916 0.536 RESID 57 (K): H 7.646 7.646 7.611 0.035 RESID 58 (T): N 106.563 106.563 109.085 -2.522 RESID 58 (T): HA 4.277 4.277 4.334 -0.057 RESID 58 (T): C 175.933 175.933 175.043 0.890 RESID 58 (T): CA 63.742 63.742 62.507 1.235 RESID 58 (T): CB 71.108 71.108 69.782 1.326 RESID 58 (T): H 7.483 7.483 7.686 -0.203 RESID 59 (G): N 108.569 108.569 109.165 -0.596 RESID 59 (G): C 173.171 173.171 174.054 -0.883 RESID 59 (G): CA 44.991 44.991 44.787 0.204 RESID 59 (G): H 7.774 7.774 7.964 -0.190 RESID 60 (A): N 122.420 122.420 123.465 -1.045 RESID 60 (A): HA 4.506 4.506 4.718 -0.212 RESID 60 (A): C 177.155 177.155 177.348 -0.193 RESID 60 (A): CA 51.055 51.055 51.413 -0.358 RESID 60 (A): CB 20.308 20.308 20.202 0.106 RESID 60 (A): H 7.524 7.524 7.295 0.229 RESID 61 (T): N 117.690 117.690 115.753 1.937 RESID 61 (T): HA 4.321 4.321 4.265 0.056 RESID 61 (T): C 174.635 174.635 173.858 0.777 RESID 61 (T): CA 63.922 63.922 62.679 1.243 RESID 61 (T): CB 68.904 68.904 69.415 -0.511 RESID 61 (T): H 8.491 8.491 8.504 -0.013 RESID 62 (V): N 129.030 129.030 124.301 4.729 RESID 62 (V): HA 5.314 5.314 4.400 0.914 RESID 62 (V): C 174.947 174.947 175.086 -0.139 RESID 62 (V): CA 60.315 60.315 61.018 -0.703 RESID 62 (V): CB 35.664 35.664 33.953 1.711 RESID 62 (V): H 8.709 8.709 8.332 0.377 RESID 63 (S): N 119.588 119.588 124.340 -4.752 RESID 63 (S): HA 4.865 4.865 4.911 -0.046 RESID 63 (S): C 173.019 173.019 172.026 0.993 RESID 63 (S): CA 57.347 57.347 56.732 0.615 RESID 63 (S): CB 65.605 65.605 65.854 -0.249 RESID 63 (S): H 8.988 8.988 8.723 0.265 RESID 64 (Y): N 125.400 125.400 127.876 -2.476 RESID 64 (Y): HA 4.579 4.579 3.303 1.276 RESID 64 (Y): C 175.523 175.523 174.339 1.184 RESID 64 (Y): CA 57.454 57.454 57.363 0.091 RESID 64 (Y): CB 39.022 39.022 38.418 0.604 RESID 64 (Y): H 9.391 9.391 8.824 0.567 RESID 65 (L): N 128.500 128.500 128.288 0.212 RESID 65 (L): HA 4.319 4.319 4.348 -0.029 RESID 65 (L): C 176.473 176.473 176.253 0.220 RESID 65 (L): CA 54.677 54.677 54.500 0.177 RESID 65 (L): CB 42.058 42.058 42.739 -0.681 RESID 65 (L): H 8.304 8.304 8.187 0.117 RESID 66 (G): N 105.737 105.737 104.011 1.726 RESID 66 (G): C 171.330 171.330 172.127 -0.797 RESID 66 (G): CA 45.036 45.036 45.031 0.005 RESID 66 (G): H 5.977 5.977 7.243 -1.266 RESID 67 (L): N 120.133 120.133 121.426 -1.293 RESID 67 (L): HA 4.782 4.782 4.672 0.110 RESID 67 (L): C 177.339 177.339 177.342 -0.003 RESID 67 (L): CA 54.376 54.376 54.499 -0.123 RESID 67 (L): CB 43.881 43.881 43.434 0.447 RESID 67 (L): H 7.947 7.947 8.528 -0.581 N HA C CA CB H RESID 3 (K): 0.902 0.334 0.049 -0.147 -0.876 -0.179 RESID 4 (H): 0.891 -0.066 1.017 1.504 2.845 -0.113 RESID 5 (E): -5.552 0.688 -0.223 0.083 1.308 0.462 RESID 6 (F): -5.697 0.382 1.570 -0.095 -1.132 0.925 RESID 7 (S): -2.120 0.540 1.636 -0.038 0.117 1.005 RESID 8 (V): 0.715 -0.015 -0.317 0.363 -0.119 -0.429 RESID 9 (D): -5.083 -0.089 -0.347 0.171 -1.096 0.164 RESID 10 (M): 2.513 0.291 -0.788 -1.153 2.348 -0.490 RESID 11 (T): -0.515 -0.109 -0.788 1.103 0.289 0.131 RESID 12 (C): -4.313 0.074 -1.550 -0.943 1.955 -0.035 RESID 13 (G): -0.658 ----- -0.976 -1.205 ----- 0.396 RESID 14 (G): 1.704 ----- -0.157 -1.003 ----- 0.157 RESID 15 (C): 0.855 -0.216 0.113 2.788 2.003 -0.481 RESID 16 (A): -1.884 -0.094 0.795 0.886 0.228 -0.495 RESID 17 (E): -0.292 0.111 0.162 0.526 0.064 0.687 RESID 18 (A): 2.171 -0.068 -0.319 0.449 0.122 0.493 RESID 19 (V): -0.332 -0.319 -1.569 0.854 0.196 0.202 RESID 20 (S): -1.905 0.161 -0.813 0.578 -0.325 0.041 RESID 21 (R): -1.625 -0.021 1.756 0.903 0.362 0.686 RESID 22 (V): -7.471 0.352 1.346 -0.195 -0.750 0.288 RESID 23 (L): -0.071 -0.041 0.441 0.052 -0.482 -0.392 RESID 24 (N): 1.792 0.071 1.226 -1.383 -0.992 0.562 RESID 25 (K): -0.815 -0.045 -0.739 -0.489 -0.223 -0.054 RESID 26 (L): 2.964 -0.181 0.443 1.283 0.168 -0.156 RESID 27 (G): 0.804 ----- -1.423 -0.804 ----- -0.613 RESID 28 (G): -2.526 ----- 1.816 1.393 ----- 0.768 RESID 29 (V): 0.511 0.589 -0.150 0.773 2.216 0.549 RESID 30 (K): 3.204 0.261 -0.351 -0.314 2.061 -0.155 RESID 31 (Y): 2.416 0.516 -1.211 -0.038 0.957 0.718 RESID 32 (D): -2.584 -0.056 0.154 -0.568 0.385 -0.278 RESID 33 (I): 3.372 -0.315 -1.143 2.498 0.605 0.487 RESID 34 (D): 2.856 -0.073 -0.819 -1.678 -0.976 0.778 RESID 35 (L): -2.068 0.005 ----- 1.116 -0.061 0.185 RESID 36 (P): ----- -0.028 0.396 1.570 -0.011 ----- RESID 37 (N): -3.556 0.142 -2.382 -0.322 -1.419 -0.360 RESID 38 (K): 3.056 -0.004 0.908 0.677 -0.767 0.198 RESID 39 (K): 0.114 0.986 0.297 0.188 0.986 0.699 RESID 40 (V): 0.926 0.508 -0.143 -0.643 1.409 1.114 RESID 41 (C): -0.939 0.575 1.911 -0.295 0.045 0.079 RESID 42 (I): -2.283 0.170 0.881 1.616 0.129 0.781 RESID 43 (E): 0.546 0.688 1.931 -0.285 0.490 1.024 RESID 44 (S): -2.237 0.167 -2.023 2.693 1.347 0.016 RESID 45 (E): -0.049 0.352 0.471 -2.152 0.297 0.394 RESID 46 (H): 3.123 -0.148 0.492 1.446 0.727 0.263 RESID 47 (S): -1.225 0.101 0.657 -1.753 1.633 0.812 RESID 48 (M): -3.419 -0.901 4.068 3.096 -0.645 -0.246 RESID 49 (D): -0.196 -0.261 2.647 2.659 1.187 -0.024 RESID 50 (T): 3.136 0.195 1.710 1.084 -0.390 -0.341 RESID 51 (L): 5.391 -0.440 -0.943 0.593 2.010 0.026 RESID 52 (L): 3.347 -0.242 -0.726 0.801 2.636 1.515 RESID 53 (A): -3.005 0.002 0.976 -0.094 0.144 0.128 RESID 54 (T): -1.287 -0.371 -0.882 1.710 -0.361 0.173 RESID 55 (L): -2.345 -0.133 0.854 -0.230 1.559 -0.594 RESID 56 (K): 0.768 -0.108 -0.287 2.229 0.513 -0.071 RESID 57 (K): 0.260 0.114 -0.023 0.160 0.536 0.035 RESID 58 (T): -2.522 -0.057 0.890 1.235 1.326 -0.203 RESID 59 (G): -0.596 ----- -0.883 0.204 ----- -0.190 RESID 60 (A): -1.045 -0.212 -0.193 -0.358 0.106 0.229 RESID 61 (T): 1.937 0.056 0.777 1.243 -0.511 -0.013 RESID 62 (V): 4.729 0.914 -0.139 -0.703 1.711 0.377 RESID 63 (S): -4.752 -0.046 0.993 0.615 -0.249 0.265 RESID 64 (Y): -2.476 1.276 1.184 0.091 0.604 0.567 RESID 65 (L): 0.212 -0.029 0.220 0.177 -0.681 0.117 RESID 66 (G): 1.726 ----- -0.797 0.005 ----- -1.266 RESID 67 (L): -1.293 0.110 -0.003 -0.123 0.447 -0.581 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 64 Average Difference: 0.341 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 70 Average Difference: -0.108 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 65 Average Difference: -0.159 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 66 Average Difference: -0.373 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 60 Average Difference: -0.438 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 64 Average Difference: -0.168 +/- 0.503 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.857 -0.604 RESID 2 (P): C 174.299 174.299 176.031 -1.732 RESID 2 (P): CA 63.335 63.335 62.149 1.186 RESID 2 (P): CB 32.633 32.633 32.660 -0.027 RESID 3 (K): N 121.020 121.020 120.408 0.612 RESID 3 (K): HA 4.934 4.934 4.559 0.375 RESID 3 (K): C 175.055 175.055 175.649 -0.594 RESID 3 (K): CA 54.894 54.894 55.360 -0.466 RESID 3 (K): CB 34.382 34.382 34.378 0.004 RESID 3 (K): H 8.038 8.038 8.453 -0.415 RESID 4 (H): N 122.815 122.815 122.404 0.411 RESID 4 (H): HA 4.959 4.959 4.998 -0.039 RESID 4 (H): C 174.771 174.771 173.859 0.912 RESID 4 (H): CA 56.042 56.042 55.594 0.448 RESID 4 (H): CB 35.244 35.244 33.148 2.096 RESID 4 (H): H 8.908 8.908 8.623 0.285 RESID 5 (E): N 122.404 122.404 124.964 -2.560 RESID 5 (E): HA 5.293 5.293 4.756 0.537 RESID 5 (E): C 174.389 174.389 174.855 -0.466 RESID 5 (E): CA 55.848 55.848 55.582 0.266 RESID 5 (E): CB 32.742 32.742 32.383 0.359 RESID 5 (E): H 8.951 8.951 8.163 0.788 RESID 6 (F): N 119.234 119.234 124.369 -5.135 RESID 6 (F): HA 5.185 5.185 5.003 0.182 RESID 6 (F): C 175.130 175.130 173.943 1.187 RESID 6 (F): CA 56.746 56.746 56.397 0.349 RESID 6 (F): CB 42.682 42.682 43.855 -1.173 RESID 6 (F): H 9.075 9.075 8.843 0.232 RESID 7 (S): N 118.028 118.028 118.363 -0.335 RESID 7 (S): HA 5.322 5.322 4.774 0.548 RESID 7 (S): C 174.651 174.651 172.696 1.955 RESID 7 (S): CA 56.636 56.636 56.717 -0.081 RESID 7 (S): CB 63.983 63.983 63.719 0.264 RESID 7 (S): H 9.346 9.346 8.494 0.852 RESID 8 (V): N 125.476 125.476 128.218 -2.742 RESID 8 (V): HA 4.683 4.683 5.003 -0.320 RESID 8 (V): C 174.360 174.360 174.316 0.044 RESID 8 (V): CA 61.020 61.020 60.364 0.656 RESID 8 (V): CB 35.221 35.221 36.056 -0.835 RESID 8 (V): H 8.129 8.129 8.230 -0.101 RESID 9 (D): N 124.989 124.989 129.592 -4.603 RESID 9 (D): HA 4.696 4.696 4.745 -0.049 RESID 9 (D): C 175.278 175.278 175.863 -0.585 RESID 9 (D): CA 54.011 54.011 54.287 -0.276 RESID 9 (D): CB 40.521 40.521 42.125 -1.604 RESID 9 (D): H 8.285 8.285 8.102 0.183 RESID 10 (M): N 125.927 125.927 121.862 4.065 RESID 10 (M): HA 4.712 4.712 4.483 0.229 RESID 10 (M): C 175.748 175.748 175.732 0.016 RESID 10 (M): CA 54.825 54.825 55.980 -1.155 RESID 10 (M): CB 34.030 34.030 32.539 1.491 RESID 10 (M): H 8.096 8.096 8.277 -0.181 RESID 11 (T): N 116.339 116.339 117.665 -1.326 RESID 11 (T): HA 4.326 4.326 4.444 -0.118 RESID 11 (T): C 174.832 174.832 175.394 -0.562 RESID 11 (T): CA 63.908 63.908 62.508 1.400 RESID 11 (T): CB 69.529 69.529 69.807 -0.278 RESID 11 (T): H 8.886 8.886 8.454 0.432 RESID 12 (C): N 117.534 117.534 121.138 -3.604 RESID 12 (C): HA 4.795 4.795 4.730 0.065 RESID 12 (C): C 174.892 174.892 176.245 -1.353 RESID 12 (C): CA 57.615 57.615 58.195 -0.580 RESID 12 (C): CB 29.481 29.481 27.536 1.945 RESID 12 (C): H 8.183 8.183 8.393 -0.210 RESID 13 (G): N 110.516 110.516 110.921 -0.405 RESID 13 (G): C 175.328 175.328 176.208 -0.880 RESID 13 (G): CA 46.581 46.581 47.783 -1.202 RESID 13 (G): H 8.737 8.737 8.325 0.412 RESID 14 (G): N 110.521 110.521 108.539 1.982 RESID 14 (G): C 175.741 175.741 175.847 -0.106 RESID 14 (G): CA 46.006 46.006 46.911 -0.905 RESID 14 (G): H 8.677 8.677 8.472 0.205 RESID 15 (C): N 121.304 121.304 120.528 0.776 RESID 15 (C): HA 4.363 4.363 4.544 -0.181 RESID 15 (C): C 176.557 176.557 176.564 -0.007 RESID 15 (C): CA 61.356 61.356 59.990 1.366 RESID 15 (C): CB 28.522 28.522 27.278 1.244 RESID 15 (C): H 7.853 7.853 8.322 -0.469 RESID 16 (A): N 121.907 121.907 123.676 -1.769 RESID 16 (A): HA 4.022 4.022 4.120 -0.098 RESID 16 (A): C 180.089 180.089 179.590 0.499 RESID 16 (A): CA 55.794 55.794 55.119 0.675 RESID 16 (A): CB 18.282 18.282 18.057 0.225 RESID 16 (A): H 8.196 8.196 8.758 -0.562 RESID 17 (E): N 118.976 118.976 118.434 0.542 RESID 17 (E): HA 4.065 4.065 4.125 -0.060 RESID 17 (E): C 178.541 178.541 178.327 0.214 RESID 17 (E): CA 59.680 59.680 59.140 0.540 RESID 17 (E): CB 29.181 29.181 29.580 -0.399 RESID 17 (E): H 8.518 8.518 7.781 0.737 RESID 18 (A): N 122.909 122.909 122.237 0.672 RESID 18 (A): HA 4.089 4.089 4.168 -0.079 RESID 18 (A): C 179.665 179.665 180.346 -0.681 RESID 18 (A): CA 55.084 55.084 54.633 0.451 RESID 18 (A): CB 18.145 18.145 18.463 -0.318 RESID 18 (A): H 7.863 7.863 7.385 0.478 RESID 19 (V): N 118.050 118.050 119.091 -1.041 RESID 19 (V): HA 3.297 3.297 3.562 -0.265 RESID 19 (V): C 176.602 176.602 178.186 -1.584 RESID 19 (V): CA 66.301 66.301 66.145 0.156 RESID 19 (V): CB 31.471 31.471 31.524 -0.053 RESID 19 (V): H 7.989 7.989 8.680 -0.691 RESID 20 (S): N 113.425 113.425 114.637 -1.212 RESID 20 (S): HA 4.086 4.086 4.125 -0.039 RESID 20 (S): C 175.600 175.600 176.376 -0.776 RESID 20 (S): CA 62.064 62.064 61.069 0.994 RESID 20 (S): CB 62.443 62.443 62.754 -0.311 RESID 20 (S): H 7.808 7.808 7.704 0.104 RESID 21 (R): N 119.858 119.858 120.724 -0.866 RESID 21 (R): HA 4.004 4.004 3.889 0.115 RESID 21 (R): C 180.231 180.231 178.542 1.689 RESID 21 (R): CA 60.070 60.070 59.308 0.762 RESID 21 (R): CB 30.476 30.476 30.171 0.305 RESID 21 (R): H 8.086 8.086 7.522 0.564 RESID 22 (V): N 112.224 112.224 117.918 -5.694 RESID 22 (V): HA 4.022 4.022 3.722 0.300 RESID 22 (V): C 179.211 179.211 177.112 2.099 RESID 22 (V): CA 64.946 64.946 65.289 -0.343 RESID 22 (V): CB 30.663 30.663 31.439 -0.776 RESID 22 (V): H 7.943 7.943 7.520 0.423 RESID 23 (L): N 122.146 122.146 122.215 -0.069 RESID 23 (L): HA 3.986 3.986 3.866 0.120 RESID 23 (L): C 178.347 178.347 177.696 0.651 RESID 23 (L): CA 57.249 57.249 58.005 -0.756 RESID 23 (L): CB 40.850 40.850 41.543 -0.693 RESID 23 (L): H 7.692 7.692 8.083 -0.391 RESID 24 (N): N 118.578 118.578 116.568 2.010 RESID 24 (N): HA 4.529 4.529 4.266 0.263 RESID 24 (N): C 178.060 178.060 177.018 1.042 RESID 24 (N): CA 55.606 55.606 56.760 -1.154 RESID 24 (N): CB 37.192 37.192 38.313 -1.121 RESID 24 (N): H 8.683 8.683 8.076 0.607 RESID 25 (K): N 118.395 118.395 119.095 -0.700 RESID 25 (K): HA 4.064 4.064 4.016 0.048 RESID 25 (K): C 177.770 177.770 177.911 -0.141 RESID 25 (K): CA 58.245 58.245 58.589 -0.344 RESID 25 (K): CB 32.186 32.186 32.300 -0.114 RESID 25 (K): H 7.469 7.469 7.620 -0.151 RESID 26 (L): N 121.105 121.105 118.776 2.329 RESID 26 (L): HA 4.091 4.091 4.276 -0.184 RESID 26 (L): C 178.609 178.609 178.027 0.582 RESID 26 (L): CA 57.742 57.742 56.326 1.416 RESID 26 (L): CB 42.191 42.191 41.849 0.342 RESID 26 (L): H 7.209 7.209 7.258 -0.049 RESID 27 (G): N 104.036 104.036 103.779 0.257 RESID 27 (G): C 173.508 173.508 174.783 -1.275 RESID 27 (G): CA 44.233 44.233 44.967 -0.734 RESID 27 (G): H 7.691 7.691 8.244 -0.553 RESID 28 (G): N 106.538 106.538 108.745 -2.207 RESID 28 (G): C 175.737 175.737 174.085 1.652 RESID 28 (G): CA 47.618 47.618 45.798 1.820 RESID 28 (G): H 8.603 8.603 7.856 0.747 RESID 29 (V): N 112.116 112.116 115.743 -3.627 RESID 29 (V): HA 4.949 4.949 4.499 0.450 RESID 29 (V): C 174.487 174.487 175.433 -0.946 RESID 29 (V): CA 59.738 59.738 59.600 0.138 RESID 29 (V): CB 36.514 36.514 33.870 2.644 RESID 29 (V): H 7.974 7.974 7.319 0.655 RESID 30 (K): N 124.568 124.568 121.670 2.898 RESID 30 (K): HA 4.648 4.648 4.312 0.336 RESID 30 (K): C 174.964 174.964 175.278 -0.314 RESID 30 (K): CA 56.003 56.003 57.467 -1.464 RESID 30 (K): CB 34.639 34.639 33.232 1.407 RESID 30 (K): H 8.370 8.370 8.648 -0.278 RESID 31 (Y): N 121.504 121.504 120.550 0.954 RESID 31 (Y): HA 5.984 5.984 5.315 0.669 RESID 31 (Y): C 172.758 172.758 174.404 -1.646 RESID 31 (Y): CA 55.124 55.124 55.827 -0.703 RESID 31 (Y): CB 42.781 42.781 41.728 1.053 RESID 31 (Y): H 8.531 8.531 8.067 0.464 RESID 32 (D): N 119.262 119.262 121.901 -2.639 RESID 32 (D): HA 4.992 4.992 4.850 0.142 RESID 32 (D): C 174.839 174.839 174.573 0.266 RESID 32 (D): CA 53.283 53.283 53.982 -0.699 RESID 32 (D): CB 44.851 44.851 44.983 -0.132 RESID 32 (D): H 8.750 8.750 8.428 0.322 RESID 33 (I): N 124.951 124.951 119.378 5.573 RESID 33 (I): HA 4.359 4.359 4.626 -0.267 RESID 33 (I): C 173.855 173.855 174.651 -0.796 RESID 33 (I): CA 61.932 61.932 60.156 1.776 RESID 33 (I): CB 39.634 39.634 39.081 0.553 RESID 33 (I): H 9.001 9.001 8.360 0.641 RESID 34 (D): N 130.202 130.202 128.408 1.794 RESID 34 (D): HA 4.975 4.975 5.058 -0.083 RESID 34 (D): C 175.761 175.761 175.755 0.006 RESID 34 (D): CA 51.809 51.809 53.039 -1.230 RESID 34 (D): CB 41.241 41.241 41.934 -0.694 RESID 34 (D): H 9.033 9.033 8.308 0.725 RESID 35 (L): N 123.830 123.830 125.876 -2.046 RESID 35 (L): HA 4.310 4.310 4.228 0.082 RESID 35 (L): CA 59.862 59.862 59.262 0.600 RESID 35 (L): CB 39.352 39.352 40.335 -0.983 RESID 35 (L): H 8.888 8.888 8.821 0.067 RESID 36 (P): HA 4.296 4.296 4.235 0.061 RESID 36 (P): C 177.959 177.959 177.299 0.660 RESID 36 (P): CA 66.386 66.386 65.542 0.844 RESID 36 (P): CB 31.493 31.493 31.054 0.439 RESID 37 (N): N 110.308 110.308 112.385 -2.077 RESID 37 (N): HA 4.899 4.899 4.817 0.082 RESID 37 (N): C 172.880 172.880 174.043 -1.163 RESID 37 (N): CA 52.608 52.608 52.711 -0.103 RESID 37 (N): CB 38.545 38.545 39.660 -1.115 RESID 37 (N): H 7.255 7.255 7.521 -0.266 RESID 38 (K): N 119.648 119.648 116.668 2.980 RESID 38 (K): HA 3.832 3.832 3.900 -0.068 RESID 38 (K): C 175.375 175.375 175.201 0.174 RESID 38 (K): CA 58.228 58.228 57.495 0.733 RESID 38 (K): CB 29.452 29.452 29.408 0.044 RESID 38 (K): H 8.328 8.328 8.141 0.187 RESID 39 (K): N 116.950 116.950 115.831 1.119 RESID 39 (K): HA 5.654 5.654 4.665 0.989 RESID 39 (K): C 174.797 174.797 174.402 0.395 RESID 39 (K): CA 54.904 54.904 55.097 -0.193 RESID 39 (K): CB 37.619 37.619 37.628 -0.009 RESID 39 (K): H 8.203 8.203 7.486 0.717 RESID 40 (V): N 121.279 121.279 119.320 1.959 RESID 40 (V): HA 4.974 4.974 4.666 0.308 RESID 40 (V): C 173.992 173.992 174.174 -0.182 RESID 40 (V): CA 60.691 60.691 61.437 -0.746 RESID 40 (V): CB 35.817 35.817 35.063 0.754 RESID 40 (V): H 9.115 9.115 8.395 0.720 RESID 41 (C): N 126.779 126.779 127.611 -0.832 RESID 41 (C): HA 5.635 5.635 5.102 0.533 RESID 41 (C): C 174.839 174.839 173.239 1.600 RESID 41 (C): CA 56.971 56.971 57.351 -0.380 RESID 41 (C): CB 29.139 29.139 28.323 0.817 RESID 41 (C): H 8.767 8.767 8.560 0.207 RESID 42 (I): N 125.941 125.941 127.495 -1.554 RESID 42 (I): HA 4.979 4.979 4.936 0.043 RESID 42 (I): C 174.113 174.113 173.237 0.876 RESID 42 (I): CA 61.229 61.229 59.191 2.038 RESID 42 (I): CB 42.439 42.439 42.186 0.253 RESID 42 (I): H 9.697 9.697 8.929 0.768 RESID 43 (E): N 130.488 130.488 129.314 1.174 RESID 43 (E): HA 5.456 5.456 4.802 0.654 RESID 43 (E): C 176.185 176.185 174.658 1.527 RESID 43 (E): CA 54.885 54.885 55.585 -0.700 RESID 43 (E): CB 32.026 32.026 31.674 0.352 RESID 43 (E): H 9.510 9.510 8.630 0.880 RESID 44 (S): N 119.391 119.391 120.795 -1.404 RESID 44 (S): HA 4.868 4.868 4.792 0.076 RESID 44 (S): C 173.026 173.026 174.435 -1.409 RESID 44 (S): CA 59.104 59.104 56.245 2.859 RESID 44 (S): CB 66.159 66.159 66.187 -0.028 RESID 44 (S): H 8.681 8.681 8.373 0.308 RESID 45 (E): N 121.420 121.420 121.942 -0.522 RESID 45 (E): HA 4.554 4.554 4.128 0.426 RESID 45 (E): C 177.473 177.473 176.343 1.130 RESID 45 (E): CA 56.207 56.207 58.920 -2.713 RESID 45 (E): CB 29.851 29.851 29.666 0.185 RESID 45 (E): H 9.026 9.026 8.876 0.150 RESID 46 (H): N 119.653 119.653 115.522 4.131 RESID 46 (H): HA 4.643 4.643 4.670 -0.027 RESID 46 (H): C 175.514 175.514 174.914 0.600 RESID 46 (H): CA 56.915 56.915 55.835 1.080 RESID 46 (H): CB 31.725 31.725 30.796 0.929 RESID 46 (H): H 8.423 8.423 8.175 0.248 RESID 47 (S): N 116.562 116.562 112.606 3.956 RESID 47 (S): HA 4.349 4.349 3.829 0.520 RESID 47 (S): C 174.638 174.638 174.406 0.232 RESID 47 (S): CA 57.438 57.438 59.473 -2.035 RESID 47 (S): CB 65.022 65.022 62.550 2.472 RESID 47 (S): H 9.093 9.093 8.098 0.995 RESID 48 (M): N 121.402 121.402 118.024 3.378 RESID 48 (M): HA 3.412 3.412 4.108 -0.696 RESID 48 (M): C 177.797 177.797 174.411 3.386 RESID 48 (M): CA 60.298 60.298 56.895 3.403 RESID 48 (M): CB 30.776 30.776 32.011 -1.235 RESID 48 (M): H 8.920 8.920 8.519 0.401 RESID 49 (D): N 116.251 116.251 114.850 1.401 RESID 49 (D): HA 4.202 4.202 4.618 -0.416 RESID 49 (D): C 179.291 179.291 177.100 2.191 RESID 49 (D): CA 57.555 57.555 54.655 2.900 RESID 49 (D): CB 40.852 40.852 40.996 -0.144 RESID 49 (D): H 8.345 8.345 7.838 0.507 RESID 50 (T): N 120.023 120.023 115.893 4.130 RESID 50 (T): HA 4.305 4.305 4.171 0.134 RESID 50 (T): C 177.416 177.416 175.756 1.660 RESID 50 (T): CA 66.392 66.392 64.800 1.591 RESID 50 (T): CB 68.452 68.452 68.677 -0.224 RESID 50 (T): H 8.019 8.019 7.791 0.228 RESID 51 (L): N 124.562 124.562 121.127 3.435 RESID 51 (L): HA 3.508 3.508 4.006 -0.498 RESID 51 (L): C 177.386 177.386 179.112 -1.726 RESID 51 (L): CA 58.463 58.463 58.150 0.313 RESID 51 (L): CB 42.368 42.368 39.996 2.372 RESID 51 (L): H 8.043 8.043 7.718 0.325 RESID 52 (L): N 120.718 120.718 115.946 4.772 RESID 52 (L): HA 3.546 3.546 4.202 -0.656 RESID 52 (L): C 178.065 178.065 178.757 -0.692 RESID 52 (L): CA 58.471 58.471 57.900 0.571 RESID 52 (L): CB 42.701 42.701 40.518 2.183 RESID 52 (L): H 8.993 8.993 7.681 1.312 RESID 53 (A): N 118.641 118.641 121.670 -3.029 RESID 53 (A): HA 3.913 3.913 3.960 -0.047 RESID 53 (A): C 180.677 180.677 179.680 0.997 RESID 53 (A): CA 55.035 55.035 55.267 -0.232 RESID 53 (A): CB 18.169 18.169 18.139 0.031 RESID 53 (A): H 7.859 7.859 7.818 0.041 RESID 54 (T): N 114.407 114.407 112.835 1.572 RESID 54 (T): HA 3.662 3.662 4.015 -0.353 RESID 54 (T): C 175.694 175.694 176.585 -0.891 RESID 54 (T): CA 67.449 67.449 65.391 2.058 RESID 54 (T): CB 68.226 68.226 68.989 -0.763 RESID 54 (T): H 7.688 7.688 7.627 0.061 RESID 55 (L): N 119.491 119.491 122.220 -2.729 RESID 55 (L): HA 3.802 3.802 4.136 -0.334 RESID 55 (L): C 179.660 179.660 178.533 1.127 RESID 55 (L): CA 57.851 57.851 57.870 -0.019 RESID 55 (L): CB 43.007 43.007 41.699 1.308 RESID 55 (L): H 8.104 8.104 8.275 -0.171 RESID 56 (K): N 119.317 119.317 117.058 2.259 RESID 56 (K): HA 3.969 3.969 4.134 -0.165 RESID 56 (K): C 179.227 179.227 178.434 0.793 RESID 56 (K): CA 59.776 59.776 58.418 1.358 RESID 56 (K): CB 32.222 32.222 32.068 0.154 RESID 56 (K): H 8.333 8.333 8.468 -0.135 RESID 57 (K): N 120.188 120.188 119.586 0.602 RESID 57 (K): HA 4.162 4.162 4.118 0.044 RESID 57 (K): C 178.128 178.128 177.901 0.227 RESID 57 (K): CA 59.083 59.083 58.819 0.264 RESID 57 (K): CB 32.452 32.452 32.463 -0.011 RESID 57 (K): H 7.646 7.646 7.441 0.205 RESID 58 (T): N 106.563 106.563 111.275 -4.712 RESID 58 (T): HA 4.277 4.277 4.425 -0.148 RESID 58 (T): C 175.933 175.933 174.785 1.148 RESID 58 (T): CA 63.742 63.742 61.721 2.021 RESID 58 (T): CB 71.108 71.108 68.998 2.111 RESID 58 (T): H 7.483 7.483 7.747 -0.264 RESID 59 (G): N 108.569 108.569 108.812 -0.243 RESID 59 (G): C 173.171 173.171 174.265 -1.094 RESID 59 (G): CA 44.991 44.991 45.298 -0.307 RESID 59 (G): H 7.774 7.774 7.624 0.150 RESID 60 (A): N 122.420 122.420 123.767 -1.347 RESID 60 (A): HA 4.506 4.506 4.442 0.064 RESID 60 (A): C 177.155 177.155 177.182 -0.027 RESID 60 (A): CA 51.055 51.055 51.757 -0.702 RESID 60 (A): CB 20.308 20.308 19.885 0.423 RESID 60 (A): H 7.524 7.524 7.307 0.217 RESID 61 (T): N 117.690 117.690 118.442 -0.752 RESID 61 (T): HA 4.321 4.321 4.176 0.145 RESID 61 (T): C 174.635 174.635 173.727 0.908 RESID 61 (T): CA 63.922 63.922 63.362 0.560 RESID 61 (T): CB 68.904 68.904 69.407 -0.503 RESID 61 (T): H 8.491 8.491 8.393 0.098 RESID 62 (V): N 129.030 129.030 125.340 3.690 RESID 62 (V): HA 5.314 5.314 4.523 0.791 RESID 62 (V): C 174.947 174.947 174.893 0.054 RESID 62 (V): CA 60.315 60.315 60.876 -0.561 RESID 62 (V): CB 35.664 35.664 35.216 0.448 RESID 62 (V): H 8.709 8.709 8.269 0.440 RESID 63 (S): N 119.588 119.588 125.465 -5.877 RESID 63 (S): HA 4.865 4.865 4.725 0.140 RESID 63 (S): C 173.019 173.019 172.382 0.637 RESID 63 (S): CA 57.347 57.347 56.721 0.626 RESID 63 (S): CB 65.605 65.605 64.722 0.883 RESID 63 (S): H 8.988 8.988 8.664 0.324 RESID 64 (Y): N 125.400 125.400 128.413 -3.013 RESID 64 (Y): HA 4.579 4.579 3.797 0.782 RESID 64 (Y): C 175.523 175.523 174.696 0.827 RESID 64 (Y): CA 57.454 57.454 57.970 -0.516 RESID 64 (Y): CB 39.022 39.022 38.088 0.934 RESID 64 (Y): H 9.391 9.391 8.818 0.573 RESID 65 (L): N 128.500 128.500 128.304 0.196 RESID 65 (L): HA 4.319 4.319 4.230 0.089 RESID 65 (L): C 176.473 176.473 176.506 -0.033 RESID 65 (L): CA 54.677 54.677 54.618 0.059 RESID 65 (L): CB 42.058 42.058 42.437 -0.379 RESID 65 (L): H 8.304 8.304 8.368 -0.064 RESID 66 (G): N 105.737 105.737 103.747 1.990 RESID 66 (G): C 171.330 171.330 171.470 -0.140 RESID 66 (G): CA 45.036 45.036 44.438 0.598 RESID 66 (G): H 5.977 5.977 7.010 -1.033 RESID 67 (L): N 120.133 120.133 120.977 -0.844 RESID 67 (L): HA 4.782 4.782 4.535 0.247 RESID 67 (L): C 177.339 177.339 176.279 1.060 RESID 67 (L): CA 54.376 54.376 53.359 1.016 RESID 67 (L): CB 43.881 43.881 44.853 -0.972 RESID 67 (L): H 7.947 7.947 8.305 -0.358 N HA C CA CB H RESID 3 (K): 0.612 0.375 -0.594 -0.466 0.004 -0.415 RESID 4 (H): 0.411 -0.039 0.912 0.448 2.096 0.285 RESID 5 (E): -2.560 0.537 -0.466 0.266 0.359 0.788 RESID 6 (F): -5.135 0.182 1.187 0.349 -1.173 0.232 RESID 7 (S): -0.335 0.548 1.955 -0.081 0.264 0.852 RESID 8 (V): -2.742 -0.320 0.044 0.656 -0.835 -0.101 RESID 9 (D): -4.603 -0.049 -0.585 -0.276 -1.604 0.183 RESID 10 (M): 4.065 0.229 0.016 -1.155 1.491 -0.181 RESID 11 (T): -1.326 -0.118 -0.562 1.400 -0.278 0.432 RESID 12 (C): -3.604 0.065 -1.353 -0.580 1.945 -0.210 RESID 13 (G): -0.405 ----- -0.880 -1.202 ----- 0.412 RESID 14 (G): 1.982 ----- -0.106 -0.905 ----- 0.205 RESID 15 (C): 0.776 -0.181 -0.007 1.366 1.244 -0.469 RESID 16 (A): -1.769 -0.098 0.499 0.675 0.225 -0.562 RESID 17 (E): 0.542 -0.060 0.214 0.540 -0.399 0.737 RESID 18 (A): 0.672 -0.079 -0.681 0.451 -0.318 0.478 RESID 19 (V): -1.041 -0.265 -1.584 0.156 -0.053 -0.691 RESID 20 (S): -1.212 -0.039 -0.776 0.994 -0.311 0.104 RESID 21 (R): -0.866 0.115 1.689 0.762 0.305 0.564 RESID 22 (V): -5.694 0.300 2.099 -0.343 -0.776 0.423 RESID 23 (L): -0.069 0.120 0.651 -0.756 -0.693 -0.391 RESID 24 (N): 2.010 0.263 1.042 -1.154 -1.121 0.607 RESID 25 (K): -0.700 0.048 -0.141 -0.344 -0.114 -0.151 RESID 26 (L): 2.329 -0.184 0.582 1.416 0.342 -0.049 RESID 27 (G): 0.257 ----- -1.275 -0.734 ----- -0.553 RESID 28 (G): -2.207 ----- 1.652 1.820 ----- 0.747 RESID 29 (V): -3.627 0.450 -0.946 0.138 2.644 0.655 RESID 30 (K): 2.898 0.336 -0.314 -1.464 1.407 -0.278 RESID 31 (Y): 0.954 0.669 -1.646 -0.703 1.053 0.464 RESID 32 (D): -2.639 0.142 0.266 -0.699 -0.132 0.322 RESID 33 (I): 5.573 -0.267 -0.796 1.776 0.553 0.641 RESID 34 (D): 1.794 -0.083 0.006 -1.230 -0.694 0.725 RESID 35 (L): -2.046 0.082 ----- 0.600 -0.983 0.067 RESID 36 (P): ----- 0.061 0.660 0.844 0.439 ----- RESID 37 (N): -2.077 0.082 -1.163 -0.103 -1.115 -0.266 RESID 38 (K): 2.980 -0.068 0.174 0.733 0.044 0.187 RESID 39 (K): 1.119 0.989 0.395 -0.193 -0.009 0.717 RESID 40 (V): 1.959 0.308 -0.182 -0.746 0.754 0.720 RESID 41 (C): -0.832 0.533 1.600 -0.380 0.817 0.207 RESID 42 (I): -1.554 0.043 0.876 2.038 0.253 0.768 RESID 43 (E): 1.174 0.654 1.527 -0.700 0.352 0.880 RESID 44 (S): -1.404 0.076 -1.409 2.859 -0.028 0.308 RESID 45 (E): -0.522 0.426 1.130 -2.713 0.185 0.150 RESID 46 (H): 4.131 -0.027 0.600 1.080 0.929 0.248 RESID 47 (S): 3.956 0.520 0.232 -2.035 2.472 0.995 RESID 48 (M): 3.378 -0.696 3.386 3.403 -1.235 0.401 RESID 49 (D): 1.401 -0.416 2.191 2.900 -0.144 0.507 RESID 50 (T): 4.130 0.134 1.660 1.591 -0.224 0.228 RESID 51 (L): 3.435 -0.498 -1.726 0.313 2.372 0.325 RESID 52 (L): 4.772 -0.656 -0.692 0.571 2.183 1.312 RESID 53 (A): -3.029 -0.047 0.997 -0.232 0.031 0.041 RESID 54 (T): 1.572 -0.353 -0.891 2.058 -0.763 0.061 RESID 55 (L): -2.729 -0.334 1.127 -0.019 1.308 -0.171 RESID 56 (K): 2.259 -0.165 0.793 1.358 0.154 -0.135 RESID 57 (K): 0.602 0.044 0.227 0.264 -0.011 0.205 RESID 58 (T): -4.712 -0.148 1.148 2.021 2.111 -0.264 RESID 59 (G): -0.243 ----- -1.094 -0.307 ----- 0.150 RESID 60 (A): -1.347 0.064 -0.027 -0.702 0.423 0.217 RESID 61 (T): -0.752 0.145 0.908 0.560 -0.503 0.098 RESID 62 (V): 3.690 0.791 0.054 -0.561 0.448 0.440 RESID 63 (S): -5.877 0.140 0.637 0.626 0.883 0.324 RESID 64 (Y): -3.013 0.782 0.827 -0.516 0.934 0.573 RESID 65 (L): 0.196 0.089 -0.033 0.059 -0.379 -0.064 RESID 66 (G): 1.990 ----- -0.140 0.598 ----- -1.033 RESID 67 (L): -0.844 0.247 1.060 1.016 -0.972 -0.358 DATA CS_STAT_INFO N RMS: 2.665 ppm Count: 64 Average Difference: 0.061 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 70 Average Difference: -0.105 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 65 Average Difference: -0.203 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 66 Average Difference: -0.282 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 60 Average Difference: -0.269 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 64 Average Difference: -0.213 +/- 0.451 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.490 -0.237 RESID 2 (P): C 174.299 174.299 175.591 -1.292 RESID 2 (P): CA 63.335 63.335 62.770 0.564 RESID 2 (P): CB 32.633 32.633 32.162 0.471 RESID 3 (K): N 121.020 121.020 118.669 2.351 RESID 3 (K): HA 4.934 4.934 4.579 0.355 RESID 3 (K): C 175.055 175.055 174.573 0.482 RESID 3 (K): CA 54.894 54.894 55.303 -0.409 RESID 3 (K): CB 34.382 34.382 35.291 -0.909 RESID 3 (K): H 8.038 8.038 8.126 -0.088 RESID 4 (H): N 122.815 122.815 122.289 0.526 RESID 4 (H): HA 4.959 4.959 5.151 -0.192 RESID 4 (H): C 174.771 174.771 173.809 0.962 RESID 4 (H): CA 56.042 56.042 55.053 0.989 RESID 4 (H): CB 35.244 35.244 33.766 1.478 RESID 4 (H): H 8.908 8.908 8.866 0.042 RESID 5 (E): N 122.404 122.404 124.979 -2.575 RESID 5 (E): HA 5.293 5.293 4.725 0.568 RESID 5 (E): C 174.389 174.389 174.786 -0.397 RESID 5 (E): CA 55.848 55.848 55.663 0.185 RESID 5 (E): CB 32.742 32.742 32.132 0.610 RESID 5 (E): H 8.951 8.951 8.053 0.898 RESID 6 (F): N 119.234 119.234 124.697 -5.463 RESID 6 (F): HA 5.185 5.185 4.886 0.299 RESID 6 (F): C 175.130 175.130 174.104 1.026 RESID 6 (F): CA 56.746 56.746 56.298 0.448 RESID 6 (F): CB 42.682 42.682 43.391 -0.709 RESID 6 (F): H 9.075 9.075 8.322 0.753 RESID 7 (S): N 118.028 118.028 119.490 -1.462 RESID 7 (S): HA 5.322 5.322 4.811 0.511 RESID 7 (S): C 174.651 174.651 172.844 1.807 RESID 7 (S): CA 56.636 56.636 57.010 -0.374 RESID 7 (S): CB 63.983 63.983 63.649 0.334 RESID 7 (S): H 9.346 9.346 8.395 0.951 RESID 8 (V): N 125.476 125.476 125.559 -0.083 RESID 8 (V): HA 4.683 4.683 5.047 -0.364 RESID 8 (V): C 174.360 174.360 174.267 0.093 RESID 8 (V): CA 61.020 61.020 59.956 1.063 RESID 8 (V): CB 35.221 35.221 34.710 0.511 RESID 8 (V): H 8.129 8.129 8.509 -0.380 RESID 9 (D): N 124.989 124.989 129.251 -4.262 RESID 9 (D): HA 4.696 4.696 4.676 0.020 RESID 9 (D): C 175.278 175.278 175.845 -0.567 RESID 9 (D): CA 54.011 54.011 53.537 0.474 RESID 9 (D): CB 40.521 40.521 41.637 -1.116 RESID 9 (D): H 8.285 8.285 8.076 0.209 RESID 10 (M): N 125.927 125.927 123.896 2.031 RESID 10 (M): HA 4.712 4.712 4.442 0.270 RESID 10 (M): C 175.748 175.748 176.411 -0.663 RESID 10 (M): CA 54.825 54.825 55.652 -0.827 RESID 10 (M): CB 34.030 34.030 31.458 2.572 RESID 10 (M): H 8.096 8.096 8.637 -0.541 RESID 11 (T): N 116.339 116.339 117.301 -0.962 RESID 11 (T): HA 4.326 4.326 4.567 -0.241 RESID 11 (T): C 174.832 174.832 175.537 -0.705 RESID 11 (T): CA 63.908 63.908 62.775 1.133 RESID 11 (T): CB 69.529 69.529 69.910 -0.381 RESID 11 (T): H 8.886 8.886 8.774 0.112 RESID 12 (C): N 117.534 117.534 121.107 -3.573 RESID 12 (C): HA 4.795 4.795 4.680 0.115 RESID 12 (C): C 174.892 174.892 176.570 -1.678 RESID 12 (C): CA 57.615 57.615 58.518 -0.903 RESID 12 (C): CB 29.481 29.481 28.370 1.111 RESID 12 (C): H 8.183 8.183 7.873 0.310 RESID 13 (G): N 110.516 110.516 111.859 -1.343 RESID 13 (G): C 175.328 175.328 176.496 -1.168 RESID 13 (G): CA 46.581 46.581 47.478 -0.897 RESID 13 (G): H 8.737 8.737 8.352 0.385 RESID 14 (G): N 110.521 110.521 108.190 2.331 RESID 14 (G): C 175.741 175.741 175.606 0.135 RESID 14 (G): CA 46.006 46.006 46.702 -0.696 RESID 14 (G): H 8.677 8.677 8.236 0.441 RESID 15 (C): N 121.304 121.304 120.178 1.126 RESID 15 (C): HA 4.363 4.363 4.448 -0.085 RESID 15 (C): C 176.557 176.557 176.485 0.072 RESID 15 (C): CA 61.356 61.356 60.733 0.623 RESID 15 (C): CB 28.522 28.522 27.391 1.131 RESID 15 (C): H 7.853 7.853 8.308 -0.455 RESID 16 (A): N 121.907 121.907 122.451 -0.544 RESID 16 (A): HA 4.022 4.022 3.987 0.035 RESID 16 (A): C 180.089 180.089 178.850 1.239 RESID 16 (A): CA 55.794 55.794 55.316 0.478 RESID 16 (A): CB 18.282 18.282 17.896 0.386 RESID 16 (A): H 8.196 8.196 8.774 -0.578 RESID 17 (E): N 118.976 118.976 118.447 0.529 RESID 17 (E): HA 4.065 4.065 4.015 0.050 RESID 17 (E): C 178.541 178.541 178.092 0.449 RESID 17 (E): CA 59.680 59.680 59.104 0.576 RESID 17 (E): CB 29.181 29.181 29.474 -0.293 RESID 17 (E): H 8.518 8.518 7.798 0.720 RESID 18 (A): N 122.909 122.909 121.674 1.235 RESID 18 (A): HA 4.089 4.089 4.211 -0.122 RESID 18 (A): C 179.665 179.665 180.119 -0.454 RESID 18 (A): CA 55.084 55.084 54.471 0.612 RESID 18 (A): CB 18.145 18.145 18.377 -0.232 RESID 18 (A): H 7.863 7.863 7.393 0.470 RESID 19 (V): N 118.050 118.050 119.559 -1.509 RESID 19 (V): HA 3.297 3.297 3.602 -0.305 RESID 19 (V): C 176.602 176.602 178.102 -1.500 RESID 19 (V): CA 66.301 66.301 66.277 0.024 RESID 19 (V): CB 31.471 31.471 30.785 0.686 RESID 19 (V): H 7.989 7.989 8.500 -0.511 RESID 20 (S): N 113.425 113.425 115.266 -1.841 RESID 20 (S): HA 4.086 4.086 4.147 -0.061 RESID 20 (S): C 175.600 175.600 176.673 -1.073 RESID 20 (S): CA 62.064 62.064 61.297 0.767 RESID 20 (S): CB 62.443 62.443 62.760 -0.317 RESID 20 (S): H 7.808 7.808 7.825 -0.017 RESID 21 (R): N 119.858 119.858 121.387 -1.529 RESID 21 (R): HA 4.004 4.004 3.922 0.082 RESID 21 (R): C 180.231 180.231 178.418 1.813 RESID 21 (R): CA 60.070 60.070 58.941 1.129 RESID 21 (R): CB 30.476 30.476 29.963 0.513 RESID 21 (R): H 8.086 8.086 7.693 0.393 RESID 22 (V): N 112.224 112.224 120.312 -8.088 RESID 22 (V): HA 4.022 4.022 3.706 0.316 RESID 22 (V): C 179.211 179.211 177.333 1.878 RESID 22 (V): CA 64.946 64.946 65.248 -0.302 RESID 22 (V): CB 30.663 30.663 30.732 -0.069 RESID 22 (V): H 7.943 7.943 7.773 0.170 RESID 23 (L): N 122.146 122.146 121.737 0.409 RESID 23 (L): HA 3.986 3.986 4.001 -0.015 RESID 23 (L): C 178.347 178.347 178.479 -0.132 RESID 23 (L): CA 57.249 57.249 57.461 -0.212 RESID 23 (L): CB 40.850 40.850 40.752 0.098 RESID 23 (L): H 7.692 7.692 8.212 -0.520 RESID 24 (N): N 118.578 118.578 117.165 1.413 RESID 24 (N): HA 4.529 4.529 4.285 0.244 RESID 24 (N): C 178.060 178.060 177.478 0.582 RESID 24 (N): CA 55.606 55.606 56.263 -0.657 RESID 24 (N): CB 37.192 37.192 37.950 -0.758 RESID 24 (N): H 8.683 8.683 7.956 0.727 RESID 25 (K): N 118.395 118.395 119.595 -1.200 RESID 25 (K): HA 4.064 4.064 4.023 0.041 RESID 25 (K): C 177.770 177.770 178.140 -0.370 RESID 25 (K): CA 58.245 58.245 58.624 -0.379 RESID 25 (K): CB 32.186 32.186 32.307 -0.121 RESID 25 (K): H 7.469 7.469 7.366 0.103 RESID 26 (L): N 121.105 121.105 118.223 2.882 RESID 26 (L): HA 4.091 4.091 4.263 -0.172 RESID 26 (L): C 178.609 178.609 178.326 0.283 RESID 26 (L): CA 57.742 57.742 56.536 1.206 RESID 26 (L): CB 42.191 42.191 42.121 0.070 RESID 26 (L): H 7.209 7.209 7.716 -0.507 RESID 27 (G): N 104.036 104.036 104.827 -0.791 RESID 27 (G): C 173.508 173.508 175.326 -1.818 RESID 27 (G): CA 44.233 44.233 45.069 -0.836 RESID 27 (G): H 7.691 7.691 8.411 -0.720 RESID 28 (G): N 106.538 106.538 109.017 -2.479 RESID 28 (G): C 175.737 175.737 174.363 1.374 RESID 28 (G): CA 47.618 47.618 45.902 1.716 RESID 28 (G): H 8.603 8.603 7.752 0.851 RESID 29 (V): N 112.116 112.116 115.386 -3.270 RESID 29 (V): HA 4.949 4.949 4.557 0.392 RESID 29 (V): C 174.487 174.487 175.686 -1.199 RESID 29 (V): CA 59.738 59.738 59.485 0.253 RESID 29 (V): CB 36.514 36.514 33.585 2.929 RESID 29 (V): H 7.974 7.974 7.281 0.693 RESID 30 (K): N 124.568 124.568 120.899 3.669 RESID 30 (K): HA 4.648 4.648 4.234 0.414 RESID 30 (K): C 174.964 174.964 175.690 -0.726 RESID 30 (K): CA 56.003 56.003 57.697 -1.694 RESID 30 (K): CB 34.639 34.639 33.005 1.634 RESID 30 (K): H 8.370 8.370 8.649 -0.279 RESID 31 (Y): N 121.504 121.504 119.205 2.299 RESID 31 (Y): HA 5.984 5.984 5.049 0.935 RESID 31 (Y): C 172.758 172.758 174.127 -1.369 RESID 31 (Y): CA 55.124 55.124 55.701 -0.577 RESID 31 (Y): CB 42.781 42.781 41.882 0.899 RESID 31 (Y): H 8.531 8.531 8.192 0.339 RESID 32 (D): N 119.262 119.262 121.061 -1.799 RESID 32 (D): HA 4.992 4.992 4.705 0.287 RESID 32 (D): C 174.839 174.839 173.766 1.073 RESID 32 (D): CA 53.283 53.283 54.508 -1.225 RESID 32 (D): CB 44.851 44.851 44.697 0.154 RESID 32 (D): H 8.750 8.750 8.787 -0.037 RESID 33 (I): N 124.951 124.951 123.455 1.496 RESID 33 (I): HA 4.359 4.359 4.403 -0.044 RESID 33 (I): C 173.855 173.855 174.093 -0.238 RESID 33 (I): CA 61.932 61.932 59.878 2.054 RESID 33 (I): CB 39.634 39.634 40.813 -1.179 RESID 33 (I): H 9.001 9.001 8.520 0.481 RESID 34 (D): N 130.202 130.202 129.809 0.393 RESID 34 (D): HA 4.975 4.975 5.022 -0.047 RESID 34 (D): C 175.761 175.761 175.843 -0.082 RESID 34 (D): CA 51.809 51.809 52.889 -1.080 RESID 34 (D): CB 41.241 41.241 41.693 -0.452 RESID 34 (D): H 9.033 9.033 8.672 0.361 RESID 35 (L): N 123.830 123.830 126.597 -2.767 RESID 35 (L): HA 4.310 4.310 4.177 0.133 RESID 35 (L): CA 59.862 59.862 59.849 0.014 RESID 35 (L): CB 39.352 39.352 40.387 -1.035 RESID 35 (L): H 8.888 8.888 8.707 0.181 RESID 36 (P): HA 4.296 4.296 4.281 0.015 RESID 36 (P): C 177.959 177.959 177.340 0.619 RESID 36 (P): CA 66.386 66.386 65.315 1.071 RESID 36 (P): CB 31.493 31.493 31.194 0.299 RESID 37 (N): N 110.308 110.308 112.354 -2.046 RESID 37 (N): HA 4.899 4.899 4.815 0.084 RESID 37 (N): C 172.880 172.880 174.261 -1.381 RESID 37 (N): CA 52.608 52.608 52.996 -0.388 RESID 37 (N): CB 38.545 38.545 39.434 -0.889 RESID 37 (N): H 7.255 7.255 7.616 -0.361 RESID 38 (K): N 119.648 119.648 115.624 4.024 RESID 38 (K): HA 3.832 3.832 3.901 -0.069 RESID 38 (K): C 175.375 175.375 175.128 0.247 RESID 38 (K): CA 58.228 58.228 57.260 0.968 RESID 38 (K): CB 29.452 29.452 29.844 -0.392 RESID 38 (K): H 8.328 8.328 7.822 0.506 RESID 39 (K): N 116.950 116.950 118.514 -1.564 RESID 39 (K): HA 5.654 5.654 4.549 1.105 RESID 39 (K): C 174.797 174.797 174.292 0.505 RESID 39 (K): CA 54.904 54.904 55.092 -0.188 RESID 39 (K): CB 37.619 37.619 36.444 1.175 RESID 39 (K): H 8.203 8.203 7.646 0.557 RESID 40 (V): N 121.279 121.279 124.434 -3.155 RESID 40 (V): HA 4.974 4.974 4.747 0.227 RESID 40 (V): C 173.992 173.992 174.475 -0.483 RESID 40 (V): CA 60.691 60.691 61.285 -0.594 RESID 40 (V): CB 35.817 35.817 34.197 1.620 RESID 40 (V): H 9.115 9.115 8.058 1.057 RESID 41 (C): N 126.779 126.779 126.654 0.125 RESID 41 (C): HA 5.635 5.635 4.812 0.823 RESID 41 (C): C 174.839 174.839 173.398 1.441 RESID 41 (C): CA 56.971 56.971 57.973 -1.002 RESID 41 (C): CB 29.139 29.139 27.950 1.189 RESID 41 (C): H 8.767 8.767 8.732 0.035 RESID 42 (I): N 125.941 125.941 126.734 -0.793 RESID 42 (I): HA 4.979 4.979 4.682 0.297 RESID 42 (I): C 174.113 174.113 173.220 0.893 RESID 42 (I): CA 61.229 61.229 59.547 1.683 RESID 42 (I): CB 42.439 42.439 42.158 0.281 RESID 42 (I): H 9.697 9.697 8.567 1.130 RESID 43 (E): N 130.488 130.488 129.062 1.426 RESID 43 (E): HA 5.456 5.456 4.768 0.688 RESID 43 (E): C 176.185 176.185 174.923 1.262 RESID 43 (E): CA 54.885 54.885 55.455 -0.570 RESID 43 (E): CB 32.026 32.026 31.176 0.850 RESID 43 (E): H 9.510 9.510 8.492 1.018 RESID 44 (S): N 119.391 119.391 117.541 1.850 RESID 44 (S): HA 4.868 4.868 4.718 0.150 RESID 44 (S): C 173.026 173.026 174.363 -1.337 RESID 44 (S): CA 59.104 59.104 56.207 2.897 RESID 44 (S): CB 66.159 66.159 66.331 -0.172 RESID 44 (S): H 8.681 8.681 8.183 0.498 RESID 45 (E): N 121.420 121.420 121.170 0.250 RESID 45 (E): HA 4.554 4.554 3.893 0.661 RESID 45 (E): C 177.473 177.473 176.110 1.363 RESID 45 (E): CA 56.207 56.207 59.043 -2.836 RESID 45 (E): CB 29.851 29.851 29.259 0.592 RESID 45 (E): H 9.026 9.026 8.751 0.275 RESID 46 (H): N 119.653 119.653 116.544 3.109 RESID 46 (H): HA 4.643 4.643 4.615 0.028 RESID 46 (H): C 175.514 175.514 174.630 0.884 RESID 46 (H): CA 56.915 56.915 55.738 1.177 RESID 46 (H): CB 31.725 31.725 30.626 1.099 RESID 46 (H): H 8.423 8.423 7.763 0.660 RESID 47 (S): N 116.562 116.562 114.120 2.442 RESID 47 (S): HA 4.349 4.349 4.206 0.143 RESID 47 (S): C 174.638 174.638 173.339 1.299 RESID 47 (S): CA 57.438 57.438 58.874 -1.436 RESID 47 (S): CB 65.022 65.022 62.183 2.839 RESID 47 (S): H 9.093 9.093 8.376 0.717 RESID 48 (M): N 121.402 121.402 114.543 6.859 RESID 48 (M): HA 3.412 3.412 4.727 -1.315 RESID 48 (M): C 177.797 177.797 174.304 3.493 RESID 48 (M): CA 60.298 60.298 55.634 4.664 RESID 48 (M): CB 30.776 30.776 33.490 -2.715 RESID 48 (M): H 8.920 8.920 7.677 1.243 RESID 49 (D): N 116.251 116.251 116.757 -0.506 RESID 49 (D): HA 4.202 4.202 4.509 -0.307 RESID 49 (D): C 179.291 179.291 177.133 2.158 RESID 49 (D): CA 57.555 57.555 54.596 2.959 RESID 49 (D): CB 40.852 40.852 39.377 1.475 RESID 49 (D): H 8.345 8.345 7.894 0.451 RESID 50 (T): N 120.023 120.023 114.935 5.088 RESID 50 (T): HA 4.305 4.305 4.165 0.140 RESID 50 (T): C 177.416 177.416 175.952 1.464 RESID 50 (T): CA 66.392 66.392 64.850 1.542 RESID 50 (T): CB 68.452 68.452 68.618 -0.166 RESID 50 (T): H 8.019 8.019 8.055 -0.036 RESID 51 (L): N 124.562 124.562 121.276 3.286 RESID 51 (L): HA 3.508 3.508 4.058 -0.550 RESID 51 (L): C 177.386 177.386 179.239 -1.853 RESID 51 (L): CA 58.463 58.463 57.758 0.705 RESID 51 (L): CB 42.368 42.368 40.647 1.721 RESID 51 (L): H 8.043 8.043 7.970 0.073 RESID 52 (L): N 120.718 120.718 117.059 3.659 RESID 52 (L): HA 3.546 3.546 4.053 -0.507 RESID 52 (L): C 178.065 178.065 178.849 -0.784 RESID 52 (L): CA 58.471 58.471 57.885 0.586 RESID 52 (L): CB 42.701 42.701 40.521 2.180 RESID 52 (L): H 8.993 8.993 7.847 1.146 RESID 53 (A): N 118.641 118.641 121.521 -2.880 RESID 53 (A): HA 3.913 3.913 3.991 -0.078 RESID 53 (A): C 180.677 180.677 179.603 1.074 RESID 53 (A): CA 55.035 55.035 55.143 -0.108 RESID 53 (A): CB 18.169 18.169 18.330 -0.161 RESID 53 (A): H 7.859 7.859 7.777 0.082 RESID 54 (T): N 114.407 114.407 113.480 0.927 RESID 54 (T): HA 3.662 3.662 4.001 -0.339 RESID 54 (T): C 175.694 175.694 176.730 -1.036 RESID 54 (T): CA 67.449 67.449 65.624 1.825 RESID 54 (T): CB 68.226 68.226 69.020 -0.794 RESID 54 (T): H 7.688 7.688 7.672 0.016 RESID 55 (L): N 119.491 119.491 121.384 -1.893 RESID 55 (L): HA 3.802 3.802 4.137 -0.335 RESID 55 (L): C 179.660 179.660 179.270 0.390 RESID 55 (L): CA 57.851 57.851 57.781 0.070 RESID 55 (L): CB 43.007 43.007 41.501 1.506 RESID 55 (L): H 8.104 8.104 8.503 -0.399 RESID 56 (K): N 119.317 119.317 118.710 0.607 RESID 56 (K): HA 3.969 3.969 4.360 -0.391 RESID 56 (K): C 179.227 179.227 179.159 0.068 RESID 56 (K): CA 59.776 59.776 58.451 1.325 RESID 56 (K): CB 32.222 32.222 32.101 0.121 RESID 56 (K): H 8.333 8.333 8.263 0.070 RESID 57 (K): N 120.188 120.188 120.183 0.005 RESID 57 (K): HA 4.162 4.162 4.063 0.099 RESID 57 (K): C 178.128 178.128 177.773 0.355 RESID 57 (K): CA 59.083 59.083 59.112 -0.029 RESID 57 (K): CB 32.452 32.452 32.305 0.147 RESID 57 (K): H 7.646 7.646 7.526 0.120 RESID 58 (T): N 106.563 106.563 110.896 -4.333 RESID 58 (T): HA 4.277 4.277 4.394 -0.117 RESID 58 (T): C 175.933 175.933 175.373 0.560 RESID 58 (T): CA 63.742 63.742 61.713 2.029 RESID 58 (T): CB 71.108 71.108 69.098 2.010 RESID 58 (T): H 7.483 7.483 7.631 -0.148 RESID 59 (G): N 108.569 108.569 109.841 -1.272 RESID 59 (G): C 173.171 173.171 173.997 -0.826 RESID 59 (G): CA 44.991 44.991 45.437 -0.446 RESID 59 (G): H 7.774 7.774 8.283 -0.509 RESID 60 (A): N 122.420 122.420 121.839 0.581 RESID 60 (A): HA 4.506 4.506 4.346 0.160 RESID 60 (A): C 177.155 177.155 177.137 0.018 RESID 60 (A): CA 51.055 51.055 51.664 -0.609 RESID 60 (A): CB 20.308 20.308 20.208 0.100 RESID 60 (A): H 7.524 7.524 7.353 0.171 RESID 61 (T): N 117.690 117.690 116.330 1.360 RESID 61 (T): HA 4.321 4.321 4.344 -0.023 RESID 61 (T): C 174.635 174.635 173.524 1.111 RESID 61 (T): CA 63.922 63.922 62.360 1.562 RESID 61 (T): CB 68.904 68.904 69.641 -0.737 RESID 61 (T): H 8.491 8.491 8.619 -0.128 RESID 62 (V): N 129.030 129.030 127.070 1.960 RESID 62 (V): HA 5.314 5.314 4.753 0.561 RESID 62 (V): C 174.947 174.947 174.607 0.340 RESID 62 (V): CA 60.315 60.315 60.146 0.169 RESID 62 (V): CB 35.664 35.664 34.312 1.353 RESID 62 (V): H 8.709 8.709 8.370 0.339 RESID 63 (S): N 119.588 119.588 123.940 -4.352 RESID 63 (S): HA 4.865 4.865 4.668 0.197 RESID 63 (S): C 173.019 173.019 172.082 0.937 RESID 63 (S): CA 57.347 57.347 56.817 0.530 RESID 63 (S): CB 65.605 65.605 65.220 0.385 RESID 63 (S): H 8.988 8.988 8.277 0.712 RESID 64 (Y): N 125.400 125.400 126.961 -1.561 RESID 64 (Y): HA 4.579 4.579 3.442 1.137 RESID 64 (Y): C 175.523 175.523 174.457 1.066 RESID 64 (Y): CA 57.454 57.454 56.310 1.144 RESID 64 (Y): CB 39.022 39.022 38.000 1.022 RESID 64 (Y): H 9.391 9.391 8.507 0.884 RESID 65 (L): N 128.500 128.500 128.328 0.172 RESID 65 (L): HA 4.319 4.319 4.010 0.309 RESID 65 (L): C 176.473 176.473 177.599 -1.126 RESID 65 (L): CA 54.677 54.677 55.629 -0.952 RESID 65 (L): CB 42.058 42.058 42.435 -0.377 RESID 65 (L): H 8.304 8.304 8.277 0.027 RESID 66 (G): N 105.737 105.737 104.036 1.701 RESID 66 (G): C 171.330 171.330 172.171 -0.841 RESID 66 (G): CA 45.036 45.036 44.753 0.283 RESID 66 (G): H 5.977 5.977 7.583 -1.606 RESID 67 (L): N 120.133 120.133 120.016 0.117 RESID 67 (L): HA 4.782 4.782 4.925 -0.143 RESID 67 (L): C 177.339 177.339 176.962 0.377 RESID 67 (L): CA 54.376 54.376 54.740 -0.364 RESID 67 (L): CB 43.881 43.881 43.008 0.873 RESID 67 (L): H 7.947 7.947 8.604 -0.657 N HA C CA CB H RESID 3 (K): 2.351 0.355 0.482 -0.409 -0.909 -0.088 RESID 4 (H): 0.526 -0.192 0.962 0.989 1.478 0.042 RESID 5 (E): -2.575 0.568 -0.397 0.185 0.610 0.898 RESID 6 (F): -5.463 0.299 1.026 0.448 -0.709 0.753 RESID 7 (S): -1.462 0.511 1.807 -0.374 0.334 0.951 RESID 8 (V): -0.083 -0.364 0.093 1.063 0.511 -0.380 RESID 9 (D): -4.262 0.020 -0.567 0.474 -1.116 0.209 RESID 10 (M): 2.031 0.270 -0.663 -0.827 2.572 -0.541 RESID 11 (T): -0.962 -0.241 -0.705 1.133 -0.381 0.112 RESID 12 (C): -3.573 0.115 -1.678 -0.903 1.111 0.310 RESID 13 (G): -1.343 ----- -1.168 -0.897 ----- 0.385 RESID 14 (G): 2.331 ----- 0.135 -0.696 ----- 0.441 RESID 15 (C): 1.126 -0.085 0.072 0.623 1.131 -0.455 RESID 16 (A): -0.544 0.035 1.239 0.478 0.386 -0.578 RESID 17 (E): 0.529 0.050 0.449 0.576 -0.293 0.720 RESID 18 (A): 1.235 -0.122 -0.454 0.612 -0.232 0.470 RESID 19 (V): -1.509 -0.305 -1.500 0.024 0.686 -0.511 RESID 20 (S): -1.841 -0.061 -1.073 0.767 -0.317 -0.017 RESID 21 (R): -1.529 0.082 1.813 1.129 0.513 0.393 RESID 22 (V): -8.088 0.316 1.878 -0.302 -0.069 0.170 RESID 23 (L): 0.409 -0.015 -0.132 -0.212 0.098 -0.520 RESID 24 (N): 1.413 0.244 0.582 -0.657 -0.758 0.727 RESID 25 (K): -1.200 0.041 -0.370 -0.379 -0.121 0.103 RESID 26 (L): 2.882 -0.172 0.283 1.206 0.070 -0.507 RESID 27 (G): -0.791 ----- -1.818 -0.836 ----- -0.720 RESID 28 (G): -2.479 ----- 1.374 1.716 ----- 0.851 RESID 29 (V): -3.270 0.392 -1.199 0.253 2.929 0.693 RESID 30 (K): 3.669 0.414 -0.726 -1.694 1.634 -0.279 RESID 31 (Y): 2.299 0.935 -1.369 -0.577 0.899 0.339 RESID 32 (D): -1.799 0.287 1.073 -1.225 0.154 -0.037 RESID 33 (I): 1.496 -0.044 -0.238 2.054 -1.179 0.481 RESID 34 (D): 0.393 -0.047 -0.082 -1.080 -0.452 0.361 RESID 35 (L): -2.767 0.133 ----- 0.014 -1.035 0.181 RESID 36 (P): ----- 0.015 0.619 1.071 0.299 ----- RESID 37 (N): -2.046 0.084 -1.381 -0.388 -0.889 -0.361 RESID 38 (K): 4.024 -0.069 0.247 0.968 -0.392 0.506 RESID 39 (K): -1.564 1.105 0.505 -0.188 1.175 0.557 RESID 40 (V): -3.155 0.227 -0.483 -0.594 1.620 1.057 RESID 41 (C): 0.125 0.823 1.441 -1.002 1.189 0.035 RESID 42 (I): -0.793 0.297 0.893 1.683 0.281 1.130 RESID 43 (E): 1.426 0.688 1.262 -0.570 0.850 1.018 RESID 44 (S): 1.850 0.150 -1.337 2.897 -0.172 0.498 RESID 45 (E): 0.250 0.661 1.363 -2.836 0.592 0.275 RESID 46 (H): 3.109 0.028 0.884 1.177 1.099 0.660 RESID 47 (S): 2.442 0.143 1.299 -1.436 2.839 0.717 RESID 48 (M): 6.859 -1.315 3.493 4.664 -2.715 1.243 RESID 49 (D): -0.506 -0.307 2.158 2.959 1.475 0.451 RESID 50 (T): 5.088 0.140 1.464 1.542 -0.166 -0.036 RESID 51 (L): 3.286 -0.550 -1.853 0.705 1.721 0.073 RESID 52 (L): 3.659 -0.507 -0.784 0.586 2.180 1.146 RESID 53 (A): -2.880 -0.078 1.074 -0.108 -0.161 0.082 RESID 54 (T): 0.927 -0.339 -1.036 1.825 -0.794 0.016 RESID 55 (L): -1.893 -0.335 0.390 0.070 1.506 -0.399 RESID 56 (K): 0.607 -0.391 0.068 1.325 0.121 0.070 RESID 57 (K): 0.005 0.099 0.355 -0.029 0.147 0.120 RESID 58 (T): -4.333 -0.117 0.560 2.029 2.010 -0.148 RESID 59 (G): -1.272 ----- -0.826 -0.446 ----- -0.509 RESID 60 (A): 0.581 0.160 0.018 -0.609 0.100 0.171 RESID 61 (T): 1.360 -0.023 1.111 1.562 -0.737 -0.128 RESID 62 (V): 1.960 0.561 0.340 0.169 1.353 0.339 RESID 63 (S): -4.352 0.197 0.937 0.530 0.385 0.712 RESID 64 (Y): -1.561 1.137 1.066 1.144 1.022 0.884 RESID 65 (L): 0.172 0.309 -1.126 -0.952 -0.377 0.027 RESID 66 (G): 1.701 ----- -0.841 0.283 ----- -1.606 RESID 67 (L): 0.117 -0.143 0.377 -0.364 0.873 -0.657 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 64 Average Difference: 0.120 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 70 Average Difference: -0.115 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 65 Average Difference: -0.155 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 66 Average Difference: -0.317 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 60 Average Difference: -0.408 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 64 Average Difference: -0.202 +/- 0.551 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.654 -0.401 RESID 2 (P): C 174.299 174.299 175.880 -1.581 RESID 2 (P): CA 63.335 63.335 62.301 1.034 RESID 2 (P): CB 32.633 32.633 32.674 -0.041 RESID 3 (K): N 121.020 121.020 121.042 -0.022 RESID 3 (K): HA 4.934 4.934 4.644 0.290 RESID 3 (K): C 175.055 175.055 174.702 0.353 RESID 3 (K): CA 54.894 54.894 55.038 -0.144 RESID 3 (K): CB 34.382 34.382 35.157 -0.775 RESID 3 (K): H 8.038 8.038 8.384 -0.346 RESID 4 (H): N 122.815 122.815 122.326 0.489 RESID 4 (H): HA 4.959 4.959 5.065 -0.106 RESID 4 (H): C 174.771 174.771 173.610 1.161 RESID 4 (H): CA 56.042 56.042 54.536 1.506 RESID 4 (H): CB 35.244 35.244 33.188 2.056 RESID 4 (H): H 8.908 8.908 8.633 0.275 RESID 5 (E): N 122.404 122.404 127.240 -4.836 RESID 5 (E): HA 5.293 5.293 4.726 0.567 RESID 5 (E): C 174.389 174.389 175.024 -0.635 RESID 5 (E): CA 55.848 55.848 55.453 0.395 RESID 5 (E): CB 32.742 32.742 31.396 1.346 RESID 5 (E): H 8.951 8.951 8.634 0.317 RESID 6 (F): N 119.234 119.234 124.872 -5.638 RESID 6 (F): HA 5.185 5.185 4.859 0.326 RESID 6 (F): C 175.130 175.130 174.008 1.122 RESID 6 (F): CA 56.746 56.746 56.310 0.436 RESID 6 (F): CB 42.682 42.682 43.693 -1.011 RESID 6 (F): H 9.075 9.075 8.790 0.285 RESID 7 (S): N 118.028 118.028 118.725 -0.697 RESID 7 (S): HA 5.322 5.322 4.770 0.552 RESID 7 (S): C 174.651 174.651 172.530 2.121 RESID 7 (S): CA 56.636 56.636 56.827 -0.191 RESID 7 (S): CB 63.983 63.983 64.033 -0.050 RESID 7 (S): H 9.346 9.346 9.004 0.342 RESID 8 (V): N 125.476 125.476 127.190 -1.714 RESID 8 (V): HA 4.683 4.683 4.978 -0.295 RESID 8 (V): C 174.360 174.360 174.285 0.075 RESID 8 (V): CA 61.020 61.020 59.658 1.362 RESID 8 (V): CB 35.221 35.221 35.493 -0.272 RESID 8 (V): H 8.129 8.129 8.454 -0.325 RESID 9 (D): N 124.989 124.989 129.577 -4.588 RESID 9 (D): HA 4.696 4.696 4.786 -0.090 RESID 9 (D): C 175.278 175.278 175.460 -0.182 RESID 9 (D): CA 54.011 54.011 53.754 0.257 RESID 9 (D): CB 40.521 40.521 41.807 -1.286 RESID 9 (D): H 8.285 8.285 8.205 0.080 RESID 10 (M): N 125.927 125.927 124.004 1.923 RESID 10 (M): HA 4.712 4.712 4.398 0.314 RESID 10 (M): C 175.748 175.748 176.555 -0.807 RESID 10 (M): CA 54.825 54.825 56.235 -1.410 RESID 10 (M): CB 34.030 34.030 32.302 1.728 RESID 10 (M): H 8.096 8.096 8.466 -0.370 RESID 11 (T): N 116.339 116.339 114.827 1.512 RESID 11 (T): HA 4.326 4.326 4.465 -0.139 RESID 11 (T): C 174.832 174.832 175.460 -0.628 RESID 11 (T): CA 63.908 63.908 62.279 1.629 RESID 11 (T): CB 69.529 69.529 69.726 -0.197 RESID 11 (T): H 8.886 8.886 8.606 0.280 RESID 12 (C): N 117.534 117.534 122.645 -5.111 RESID 12 (C): HA 4.795 4.795 4.691 0.103 RESID 12 (C): C 174.892 174.892 176.854 -1.962 RESID 12 (C): CA 57.615 57.615 57.709 -0.094 RESID 12 (C): CB 29.481 29.481 27.449 2.032 RESID 12 (C): H 8.183 8.183 8.374 -0.191 RESID 13 (G): N 110.516 110.516 111.797 -1.281 RESID 13 (G): C 175.328 175.328 176.428 -1.100 RESID 13 (G): CA 46.581 46.581 47.467 -0.886 RESID 13 (G): H 8.737 8.737 8.323 0.414 RESID 14 (G): N 110.521 110.521 108.598 1.923 RESID 14 (G): C 175.741 175.741 175.651 0.090 RESID 14 (G): CA 46.006 46.006 46.825 -0.819 RESID 14 (G): H 8.677 8.677 8.341 0.336 RESID 15 (C): N 121.304 121.304 120.364 0.940 RESID 15 (C): HA 4.363 4.363 4.477 -0.114 RESID 15 (C): C 176.557 176.557 176.368 0.189 RESID 15 (C): CA 61.356 61.356 59.931 1.425 RESID 15 (C): CB 28.522 28.522 27.287 1.236 RESID 15 (C): H 7.853 7.853 8.362 -0.509 RESID 16 (A): N 121.907 121.907 122.782 -0.875 RESID 16 (A): HA 4.022 4.022 3.971 0.051 RESID 16 (A): C 180.089 180.089 179.191 0.898 RESID 16 (A): CA 55.794 55.794 55.317 0.477 RESID 16 (A): CB 18.282 18.282 18.158 0.124 RESID 16 (A): H 8.196 8.196 8.785 -0.589 RESID 17 (E): N 118.976 118.976 118.385 0.591 RESID 17 (E): HA 4.065 4.065 4.038 0.027 RESID 17 (E): C 178.541 178.541 178.627 -0.086 RESID 17 (E): CA 59.680 59.680 59.372 0.308 RESID 17 (E): CB 29.181 29.181 29.568 -0.387 RESID 17 (E): H 8.518 8.518 7.845 0.673 RESID 18 (A): N 122.909 122.909 121.866 1.043 RESID 18 (A): HA 4.089 4.089 4.196 -0.107 RESID 18 (A): C 179.665 179.665 179.778 -0.113 RESID 18 (A): CA 55.084 55.084 54.558 0.526 RESID 18 (A): CB 18.145 18.145 18.212 -0.067 RESID 18 (A): H 7.863 7.863 7.368 0.495 RESID 19 (V): N 118.050 118.050 118.535 -0.485 RESID 19 (V): HA 3.297 3.297 3.529 -0.232 RESID 19 (V): C 176.602 176.602 177.762 -1.160 RESID 19 (V): CA 66.301 66.301 65.959 0.342 RESID 19 (V): CB 31.471 31.471 31.798 -0.327 RESID 19 (V): H 7.989 7.989 8.062 -0.073 RESID 20 (S): N 113.425 113.425 114.958 -1.533 RESID 20 (S): HA 4.086 4.086 3.987 0.099 RESID 20 (S): C 175.600 175.600 176.668 -1.068 RESID 20 (S): CA 62.064 62.064 61.702 0.362 RESID 20 (S): CB 62.443 62.443 62.979 -0.536 RESID 20 (S): H 7.808 7.808 7.688 0.120 RESID 21 (R): N 119.858 119.858 121.602 -1.744 RESID 21 (R): HA 4.004 4.004 4.019 -0.015 RESID 21 (R): C 180.231 180.231 178.414 1.817 RESID 21 (R): CA 60.070 60.070 59.193 0.877 RESID 21 (R): CB 30.476 30.476 29.945 0.531 RESID 21 (R): H 8.086 8.086 7.504 0.582 RESID 22 (V): N 112.224 112.224 119.824 -7.600 RESID 22 (V): HA 4.022 4.022 3.775 0.247 RESID 22 (V): C 179.211 179.211 177.312 1.899 RESID 22 (V): CA 64.946 64.946 65.295 -0.349 RESID 22 (V): CB 30.663 30.663 31.835 -1.172 RESID 22 (V): H 7.943 7.943 7.633 0.310 RESID 23 (L): N 122.146 122.146 121.484 0.662 RESID 23 (L): HA 3.986 3.986 3.936 0.050 RESID 23 (L): C 178.347 178.347 177.579 0.768 RESID 23 (L): CA 57.249 57.249 57.465 -0.216 RESID 23 (L): CB 40.850 40.850 41.400 -0.550 RESID 23 (L): H 7.692 7.692 8.012 -0.320 RESID 24 (N): N 118.578 118.578 116.405 2.173 RESID 24 (N): HA 4.529 4.529 4.263 0.266 RESID 24 (N): C 178.060 178.060 176.827 1.233 RESID 24 (N): CA 55.606 55.606 56.039 -0.433 RESID 24 (N): CB 37.192 37.192 37.666 -0.474 RESID 24 (N): H 8.683 8.683 8.089 0.594 RESID 25 (K): N 118.395 118.395 120.546 -2.151 RESID 25 (K): HA 4.064 4.064 4.082 -0.018 RESID 25 (K): C 177.770 177.770 177.999 -0.229 RESID 25 (K): CA 58.245 58.245 58.713 -0.468 RESID 25 (K): CB 32.186 32.186 32.264 -0.077 RESID 25 (K): H 7.469 7.469 7.649 -0.180 RESID 26 (L): N 121.105 121.105 117.888 3.217 RESID 26 (L): HA 4.091 4.091 4.296 -0.205 RESID 26 (L): C 178.609 178.609 177.534 1.075 RESID 26 (L): CA 57.742 57.742 56.046 1.696 RESID 26 (L): CB 42.191 42.191 41.938 0.253 RESID 26 (L): H 7.209 7.209 7.950 -0.741 RESID 27 (G): N 104.036 104.036 103.714 0.322 RESID 27 (G): C 173.508 173.508 174.666 -1.158 RESID 27 (G): CA 44.233 44.233 45.150 -0.917 RESID 27 (G): H 7.691 7.691 8.126 -0.435 RESID 28 (G): N 106.538 106.538 109.428 -2.890 RESID 28 (G): C 175.737 175.737 174.225 1.512 RESID 28 (G): CA 47.618 47.618 46.216 1.402 RESID 28 (G): H 8.603 8.603 7.670 0.933 RESID 29 (V): N 112.116 112.116 112.749 -0.633 RESID 29 (V): HA 4.949 4.949 4.702 0.247 RESID 29 (V): C 174.487 174.487 175.032 -0.545 RESID 29 (V): CA 59.738 59.738 58.542 1.196 RESID 29 (V): CB 36.514 36.514 34.072 2.442 RESID 29 (V): H 7.974 7.974 7.342 0.632 RESID 30 (K): N 124.568 124.568 121.868 2.700 RESID 30 (K): HA 4.648 4.648 4.515 0.133 RESID 30 (K): C 174.964 174.964 175.503 -0.539 RESID 30 (K): CA 56.003 56.003 56.975 -0.972 RESID 30 (K): CB 34.639 34.639 32.676 1.963 RESID 30 (K): H 8.370 8.370 8.645 -0.275 RESID 31 (Y): N 121.504 121.504 121.650 -0.146 RESID 31 (Y): HA 5.984 5.984 5.483 0.501 RESID 31 (Y): C 172.758 172.758 173.958 -1.200 RESID 31 (Y): CA 55.124 55.124 55.317 -0.193 RESID 31 (Y): CB 42.781 42.781 42.078 0.703 RESID 31 (Y): H 8.531 8.531 8.361 0.170 RESID 32 (D): N 119.262 119.262 121.124 -1.862 RESID 32 (D): HA 4.992 4.992 4.690 0.302 RESID 32 (D): C 174.839 174.839 174.758 0.081 RESID 32 (D): CA 53.283 53.283 53.413 -0.130 RESID 32 (D): CB 44.851 44.851 44.279 0.572 RESID 32 (D): H 8.750 8.750 8.387 0.363 RESID 33 (I): N 124.951 124.951 117.430 7.521 RESID 33 (I): HA 4.359 4.359 4.509 -0.150 RESID 33 (I): C 173.855 173.855 175.085 -1.230 RESID 33 (I): CA 61.932 61.932 60.001 1.931 RESID 33 (I): CB 39.634 39.634 39.153 0.481 RESID 33 (I): H 9.001 9.001 8.280 0.722 RESID 34 (D): N 130.202 130.202 126.894 3.308 RESID 34 (D): HA 4.975 4.975 4.986 -0.011 RESID 34 (D): C 175.761 175.761 176.432 -0.671 RESID 34 (D): CA 51.809 51.809 52.952 -1.143 RESID 34 (D): CB 41.241 41.241 40.746 0.495 RESID 34 (D): H 9.033 9.033 8.152 0.881 RESID 35 (L): N 123.830 123.830 122.595 1.235 RESID 35 (L): HA 4.310 4.310 4.443 -0.133 RESID 35 (L): CA 59.862 59.862 58.318 1.544 RESID 35 (L): CB 39.352 39.352 39.522 -0.169 RESID 35 (L): H 8.888 8.888 8.580 0.308 RESID 36 (P): HA 4.296 4.296 4.244 0.052 RESID 36 (P): C 177.959 177.959 177.449 0.510 RESID 36 (P): CA 66.386 66.386 65.501 0.885 RESID 36 (P): CB 31.493 31.493 31.197 0.296 RESID 37 (N): N 110.308 110.308 112.328 -2.020 RESID 37 (N): HA 4.899 4.899 4.800 0.099 RESID 37 (N): C 172.880 172.880 174.276 -1.396 RESID 37 (N): CA 52.608 52.608 52.566 0.042 RESID 37 (N): CB 38.545 38.545 39.921 -1.376 RESID 37 (N): H 7.255 7.255 7.668 -0.413 RESID 38 (K): N 119.648 119.648 117.242 2.406 RESID 38 (K): HA 3.832 3.832 3.871 -0.039 RESID 38 (K): C 175.375 175.375 174.462 0.913 RESID 38 (K): CA 58.228 58.228 57.418 0.810 RESID 38 (K): CB 29.452 29.452 29.538 -0.086 RESID 38 (K): H 8.328 8.328 7.990 0.338 RESID 39 (K): N 116.950 116.950 117.511 -0.561 RESID 39 (K): HA 5.654 5.654 4.694 0.960 RESID 39 (K): C 174.797 174.797 173.899 0.898 RESID 39 (K): CA 54.904 54.904 54.897 0.007 RESID 39 (K): CB 37.619 37.619 36.773 0.846 RESID 39 (K): H 8.203 8.203 7.395 0.808 RESID 40 (V): N 121.279 121.279 119.703 1.576 RESID 40 (V): HA 4.974 4.974 4.607 0.367 RESID 40 (V): C 173.992 173.992 174.466 -0.474 RESID 40 (V): CA 60.691 60.691 60.322 0.369 RESID 40 (V): CB 35.817 35.817 33.316 2.501 RESID 40 (V): H 9.115 9.115 8.069 1.046 RESID 41 (C): N 126.779 126.779 126.710 0.069 RESID 41 (C): HA 5.635 5.635 5.076 0.559 RESID 41 (C): C 174.839 174.839 173.429 1.410 RESID 41 (C): CA 56.971 56.971 56.971 -0.000 RESID 41 (C): CB 29.139 29.139 28.695 0.445 RESID 41 (C): H 8.767 8.767 8.340 0.427 RESID 42 (I): N 125.941 125.941 128.172 -2.231 RESID 42 (I): HA 4.979 4.979 4.984 -0.005 RESID 42 (I): C 174.113 174.113 173.162 0.951 RESID 42 (I): CA 61.229 61.229 59.219 2.010 RESID 42 (I): CB 42.439 42.439 42.103 0.336 RESID 42 (I): H 9.697 9.697 9.152 0.545 RESID 43 (E): N 130.488 130.488 129.632 0.856 RESID 43 (E): HA 5.456 5.456 4.682 0.774 RESID 43 (E): C 176.185 176.185 174.279 1.906 RESID 43 (E): CA 54.885 54.885 55.302 -0.417 RESID 43 (E): CB 32.026 32.026 32.206 -0.180 RESID 43 (E): H 9.510 9.510 8.677 0.833 RESID 44 (S): N 119.391 119.391 119.408 -0.017 RESID 44 (S): HA 4.868 4.868 4.580 0.288 RESID 44 (S): C 173.026 173.026 174.328 -1.302 RESID 44 (S): CA 59.104 59.104 56.342 2.762 RESID 44 (S): CB 66.159 66.159 65.395 0.764 RESID 44 (S): H 8.681 8.681 8.504 0.177 RESID 45 (E): N 121.420 121.420 122.400 -0.980 RESID 45 (E): HA 4.554 4.554 4.119 0.435 RESID 45 (E): C 177.473 177.473 176.404 1.069 RESID 45 (E): CA 56.207 56.207 58.104 -1.897 RESID 45 (E): CB 29.851 29.851 29.924 -0.073 RESID 45 (E): H 9.026 9.026 8.496 0.530 RESID 46 (H): N 119.653 119.653 117.297 2.356 RESID 46 (H): HA 4.643 4.643 4.616 0.027 RESID 46 (H): C 175.514 175.514 174.829 0.685 RESID 46 (H): CA 56.915 56.915 56.460 0.455 RESID 46 (H): CB 31.725 31.725 29.717 2.008 RESID 46 (H): H 8.423 8.423 7.416 1.007 RESID 47 (S): N 116.562 116.562 116.206 0.356 RESID 47 (S): HA 4.349 4.349 4.142 0.207 RESID 47 (S): C 174.638 174.638 174.220 0.418 RESID 47 (S): CA 57.438 57.438 58.755 -1.317 RESID 47 (S): CB 65.022 65.022 63.200 1.823 RESID 47 (S): H 9.093 9.093 7.922 1.171 RESID 48 (M): N 121.402 121.402 121.116 0.286 RESID 48 (M): HA 3.412 3.412 4.188 -0.776 RESID 48 (M): C 177.797 177.797 174.455 3.342 RESID 48 (M): CA 60.298 60.298 57.031 3.267 RESID 48 (M): CB 30.776 30.776 31.736 -0.961 RESID 48 (M): H 8.920 8.920 8.893 0.027 RESID 49 (D): N 116.251 116.251 116.154 0.097 RESID 49 (D): HA 4.202 4.202 4.576 -0.374 RESID 49 (D): C 179.291 179.291 177.292 1.999 RESID 49 (D): CA 57.555 57.555 55.476 2.079 RESID 49 (D): CB 40.852 40.852 40.815 0.037 RESID 49 (D): H 8.345 8.345 8.368 -0.023 RESID 50 (T): N 120.023 120.023 116.148 3.875 RESID 50 (T): HA 4.305 4.305 4.146 0.159 RESID 50 (T): C 177.416 177.416 175.881 1.535 RESID 50 (T): CA 66.392 66.392 64.335 2.057 RESID 50 (T): CB 68.452 68.452 68.329 0.123 RESID 50 (T): H 8.019 8.019 8.287 -0.268 RESID 51 (L): N 124.562 124.562 120.215 4.347 RESID 51 (L): HA 3.508 3.508 3.948 -0.440 RESID 51 (L): C 177.386 177.386 178.659 -1.273 RESID 51 (L): CA 58.463 58.463 58.266 0.197 RESID 51 (L): CB 42.368 42.368 40.181 2.187 RESID 51 (L): H 8.043 8.043 7.943 0.100 RESID 52 (L): N 120.718 120.718 117.006 3.712 RESID 52 (L): HA 3.546 3.546 4.083 -0.537 RESID 52 (L): C 178.065 178.065 178.982 -0.917 RESID 52 (L): CA 58.471 58.471 58.350 0.121 RESID 52 (L): CB 42.701 42.701 40.229 2.472 RESID 52 (L): H 8.993 8.993 7.669 1.324 RESID 53 (A): N 118.641 118.641 121.439 -2.798 RESID 53 (A): HA 3.913 3.913 3.966 -0.053 RESID 53 (A): C 180.677 180.677 179.773 0.904 RESID 53 (A): CA 55.035 55.035 55.195 -0.160 RESID 53 (A): CB 18.169 18.169 17.961 0.208 RESID 53 (A): H 7.859 7.859 7.778 0.081 RESID 54 (T): N 114.407 114.407 115.707 -1.300 RESID 54 (T): HA 3.662 3.662 4.069 -0.407 RESID 54 (T): C 175.694 175.694 176.621 -0.927 RESID 54 (T): CA 67.449 67.449 66.341 1.107 RESID 54 (T): CB 68.226 68.226 68.592 -0.366 RESID 54 (T): H 7.688 7.688 7.560 0.128 RESID 55 (L): N 119.491 119.491 121.133 -1.642 RESID 55 (L): HA 3.802 3.802 3.941 -0.139 RESID 55 (L): C 179.660 179.660 178.749 0.911 RESID 55 (L): CA 57.851 57.851 57.913 -0.062 RESID 55 (L): CB 43.007 43.007 41.603 1.404 RESID 55 (L): H 8.104 8.104 8.582 -0.478 RESID 56 (K): N 119.317 119.317 118.896 0.421 RESID 56 (K): HA 3.969 3.969 4.149 -0.180 RESID 56 (K): C 179.227 179.227 179.691 -0.464 RESID 56 (K): CA 59.776 59.776 58.859 0.917 RESID 56 (K): CB 32.222 32.222 32.199 0.023 RESID 56 (K): H 8.333 8.333 8.575 -0.242 RESID 57 (K): N 120.188 120.188 119.870 0.318 RESID 57 (K): HA 4.162 4.162 4.074 0.088 RESID 57 (K): C 178.128 178.128 178.062 0.066 RESID 57 (K): CA 59.083 59.083 59.017 0.065 RESID 57 (K): CB 32.452 32.452 32.050 0.403 RESID 57 (K): H 7.646 7.646 7.778 -0.132 RESID 58 (T): N 106.563 106.563 110.048 -3.485 RESID 58 (T): HA 4.277 4.277 4.331 -0.054 RESID 58 (T): C 175.933 175.933 175.573 0.360 RESID 58 (T): CA 63.742 63.742 62.083 1.659 RESID 58 (T): CB 71.108 71.108 69.450 1.658 RESID 58 (T): H 7.483 7.483 7.839 -0.356 RESID 59 (G): N 108.569 108.569 110.482 -1.913 RESID 59 (G): C 173.171 173.171 174.189 -1.018 RESID 59 (G): CA 44.991 44.991 45.347 -0.356 RESID 59 (G): H 7.774 7.774 7.999 -0.225 RESID 60 (A): N 122.420 122.420 122.847 -0.427 RESID 60 (A): HA 4.506 4.506 4.350 0.156 RESID 60 (A): C 177.155 177.155 177.444 -0.289 RESID 60 (A): CA 51.055 51.055 51.707 -0.652 RESID 60 (A): CB 20.308 20.308 20.121 0.187 RESID 60 (A): H 7.524 7.524 7.333 0.191 RESID 61 (T): N 117.690 117.690 115.408 2.282 RESID 61 (T): HA 4.321 4.321 4.129 0.192 RESID 61 (T): C 174.635 174.635 173.857 0.778 RESID 61 (T): CA 63.922 63.922 63.001 0.921 RESID 61 (T): CB 68.904 68.904 69.245 -0.341 RESID 61 (T): H 8.491 8.491 8.482 0.009 RESID 62 (V): N 129.030 129.030 124.936 4.094 RESID 62 (V): HA 5.314 5.314 4.428 0.886 RESID 62 (V): C 174.947 174.947 174.971 -0.024 RESID 62 (V): CA 60.315 60.315 60.992 -0.677 RESID 62 (V): CB 35.664 35.664 34.558 1.106 RESID 62 (V): H 8.709 8.709 8.203 0.506 RESID 63 (S): N 119.588 119.588 124.624 -5.036 RESID 63 (S): HA 4.865 4.865 4.670 0.195 RESID 63 (S): C 173.019 173.019 172.302 0.717 RESID 63 (S): CA 57.347 57.347 56.608 0.739 RESID 63 (S): CB 65.605 65.605 64.852 0.754 RESID 63 (S): H 8.988 8.988 8.762 0.226 RESID 64 (Y): N 125.400 125.400 126.827 -1.427 RESID 64 (Y): HA 4.579 4.579 3.320 1.259 RESID 64 (Y): C 175.523 175.523 174.275 1.248 RESID 64 (Y): CA 57.454 57.454 56.493 0.961 RESID 64 (Y): CB 39.022 39.022 38.008 1.014 RESID 64 (Y): H 9.391 9.391 8.486 0.905 RESID 65 (L): N 128.500 128.500 128.375 0.125 RESID 65 (L): HA 4.319 4.319 4.093 0.226 RESID 65 (L): C 176.473 176.473 177.547 -1.074 RESID 65 (L): CA 54.677 54.677 55.871 -1.194 RESID 65 (L): CB 42.058 42.058 42.812 -0.754 RESID 65 (L): H 8.304 8.304 8.198 0.106 RESID 66 (G): N 105.737 105.737 104.216 1.521 RESID 66 (G): C 171.330 171.330 172.140 -0.810 RESID 66 (G): CA 45.036 45.036 44.742 0.294 RESID 66 (G): H 5.977 5.977 7.748 -1.771 RESID 67 (L): N 120.133 120.133 123.050 -2.917 RESID 67 (L): HA 4.782 4.782 4.649 0.133 RESID 67 (L): C 177.339 177.339 177.269 0.070 RESID 67 (L): CA 54.376 54.376 54.083 0.293 RESID 67 (L): CB 43.881 43.881 43.703 0.178 RESID 67 (L): H 7.947 7.947 8.562 -0.615 N HA C CA CB H RESID 3 (K): -0.022 0.290 0.353 -0.144 -0.775 -0.346 RESID 4 (H): 0.489 -0.106 1.161 1.506 2.056 0.275 RESID 5 (E): -4.836 0.567 -0.635 0.395 1.346 0.317 RESID 6 (F): -5.638 0.326 1.122 0.436 -1.011 0.285 RESID 7 (S): -0.697 0.552 2.121 -0.191 -0.050 0.342 RESID 8 (V): -1.714 -0.295 0.075 1.362 -0.272 -0.325 RESID 9 (D): -4.588 -0.090 -0.182 0.257 -1.286 0.080 RESID 10 (M): 1.923 0.314 -0.807 -1.410 1.728 -0.370 RESID 11 (T): 1.512 -0.139 -0.628 1.629 -0.197 0.280 RESID 12 (C): -5.111 0.103 -1.962 -0.094 2.032 -0.191 RESID 13 (G): -1.281 ----- -1.100 -0.886 ----- 0.414 RESID 14 (G): 1.923 ----- 0.090 -0.819 ----- 0.336 RESID 15 (C): 0.940 -0.114 0.189 1.425 1.236 -0.509 RESID 16 (A): -0.875 0.051 0.898 0.477 0.124 -0.589 RESID 17 (E): 0.591 0.027 -0.086 0.308 -0.387 0.673 RESID 18 (A): 1.043 -0.107 -0.113 0.526 -0.067 0.495 RESID 19 (V): -0.485 -0.232 -1.160 0.342 -0.327 -0.073 RESID 20 (S): -1.533 0.099 -1.068 0.362 -0.536 0.120 RESID 21 (R): -1.744 -0.015 1.817 0.877 0.531 0.582 RESID 22 (V): -7.600 0.247 1.899 -0.349 -1.172 0.310 RESID 23 (L): 0.662 0.050 0.768 -0.216 -0.550 -0.320 RESID 24 (N): 2.173 0.266 1.233 -0.433 -0.474 0.594 RESID 25 (K): -2.151 -0.018 -0.229 -0.468 -0.077 -0.180 RESID 26 (L): 3.217 -0.205 1.075 1.696 0.253 -0.741 RESID 27 (G): 0.322 ----- -1.158 -0.917 ----- -0.435 RESID 28 (G): -2.890 ----- 1.512 1.402 ----- 0.933 RESID 29 (V): -0.633 0.247 -0.545 1.196 2.442 0.632 RESID 30 (K): 2.700 0.133 -0.539 -0.972 1.963 -0.275 RESID 31 (Y): -0.146 0.501 -1.200 -0.193 0.703 0.170 RESID 32 (D): -1.862 0.302 0.081 -0.130 0.572 0.363 RESID 33 (I): 7.521 -0.150 -1.230 1.931 0.481 0.722 RESID 34 (D): 3.308 -0.011 -0.671 -1.143 0.495 0.881 RESID 35 (L): 1.235 -0.133 ----- 1.544 -0.169 0.308 RESID 36 (P): ----- 0.052 0.510 0.885 0.296 ----- RESID 37 (N): -2.020 0.099 -1.396 0.042 -1.376 -0.413 RESID 38 (K): 2.406 -0.039 0.913 0.810 -0.086 0.338 RESID 39 (K): -0.561 0.960 0.898 0.007 0.846 0.808 RESID 40 (V): 1.576 0.367 -0.474 0.369 2.501 1.046 RESID 41 (C): 0.069 0.559 1.410 -0.000 0.445 0.427 RESID 42 (I): -2.231 -0.005 0.951 2.010 0.336 0.545 RESID 43 (E): 0.856 0.774 1.906 -0.417 -0.180 0.833 RESID 44 (S): -0.017 0.288 -1.302 2.762 0.764 0.177 RESID 45 (E): -0.980 0.435 1.069 -1.897 -0.073 0.530 RESID 46 (H): 2.356 0.027 0.685 0.455 2.008 1.007 RESID 47 (S): 0.356 0.207 0.418 -1.317 1.823 1.171 RESID 48 (M): 0.286 -0.776 3.342 3.267 -0.961 0.027 RESID 49 (D): 0.097 -0.374 1.999 2.079 0.037 -0.023 RESID 50 (T): 3.875 0.159 1.535 2.057 0.123 -0.268 RESID 51 (L): 4.347 -0.440 -1.273 0.197 2.187 0.100 RESID 52 (L): 3.712 -0.537 -0.917 0.121 2.472 1.324 RESID 53 (A): -2.798 -0.053 0.904 -0.160 0.208 0.081 RESID 54 (T): -1.300 -0.407 -0.927 1.107 -0.366 0.128 RESID 55 (L): -1.642 -0.139 0.911 -0.062 1.404 -0.478 RESID 56 (K): 0.421 -0.180 -0.464 0.917 0.023 -0.242 RESID 57 (K): 0.318 0.088 0.066 0.065 0.403 -0.132 RESID 58 (T): -3.485 -0.054 0.360 1.659 1.658 -0.356 RESID 59 (G): -1.913 ----- -1.018 -0.356 ----- -0.225 RESID 60 (A): -0.427 0.156 -0.289 -0.652 0.187 0.191 RESID 61 (T): 2.282 0.192 0.778 0.921 -0.341 0.009 RESID 62 (V): 4.094 0.886 -0.024 -0.677 1.106 0.506 RESID 63 (S): -5.036 0.195 0.717 0.739 0.754 0.226 RESID 64 (Y): -1.427 1.259 1.248 0.961 1.014 0.905 RESID 65 (L): 0.125 0.226 -1.074 -1.194 -0.754 0.106 RESID 66 (G): 1.521 ----- -0.810 0.294 ----- -1.771 RESID 67 (L): -2.917 0.133 0.070 0.293 0.178 -0.615 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 64 Average Difference: 0.192 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 70 Average Difference: -0.116 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 65 Average Difference: -0.157 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 66 Average Difference: -0.388 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 60 Average Difference: -0.420 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 64 Average Difference: -0.167 +/- 0.537 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.445 -0.192 RESID 2 (P): C 174.299 174.299 176.191 -1.892 RESID 2 (P): CA 63.335 63.335 62.557 0.778 RESID 2 (P): CB 32.633 32.633 32.304 0.329 RESID 3 (K): N 121.020 121.020 120.932 0.088 RESID 3 (K): HA 4.934 4.934 4.491 0.443 RESID 3 (K): C 175.055 175.055 175.222 -0.167 RESID 3 (K): CA 54.894 54.894 56.068 -1.174 RESID 3 (K): CB 34.382 34.382 34.500 -0.118 RESID 3 (K): H 8.038 8.038 8.509 -0.471 RESID 4 (H): N 122.815 122.815 122.077 0.738 RESID 4 (H): HA 4.959 4.959 4.867 0.092 RESID 4 (H): C 174.771 174.771 173.466 1.305 RESID 4 (H): CA 56.042 56.042 54.220 1.822 RESID 4 (H): CB 35.244 35.244 32.875 2.369 RESID 4 (H): H 8.908 8.908 8.724 0.184 RESID 5 (E): N 122.404 122.404 125.958 -3.554 RESID 5 (E): HA 5.293 5.293 4.732 0.561 RESID 5 (E): C 174.389 174.389 174.623 -0.234 RESID 5 (E): CA 55.848 55.848 54.891 0.957 RESID 5 (E): CB 32.742 32.742 32.101 0.641 RESID 5 (E): H 8.951 8.951 8.643 0.308 RESID 6 (F): N 119.234 119.234 123.779 -4.545 RESID 6 (F): HA 5.185 5.185 4.876 0.309 RESID 6 (F): C 175.130 175.130 173.967 1.163 RESID 6 (F): CA 56.746 56.746 56.335 0.411 RESID 6 (F): CB 42.682 42.682 43.456 -0.774 RESID 6 (F): H 9.075 9.075 8.348 0.727 RESID 7 (S): N 118.028 118.028 118.550 -0.522 RESID 7 (S): HA 5.322 5.322 4.725 0.597 RESID 7 (S): C 174.651 174.651 172.423 2.228 RESID 7 (S): CA 56.636 56.636 57.074 -0.438 RESID 7 (S): CB 63.983 63.983 64.001 -0.018 RESID 7 (S): H 9.346 9.346 8.611 0.735 RESID 8 (V): N 125.476 125.476 127.058 -1.582 RESID 8 (V): HA 4.683 4.683 4.907 -0.224 RESID 8 (V): C 174.360 174.360 174.315 0.045 RESID 8 (V): CA 61.020 61.020 59.536 1.484 RESID 8 (V): CB 35.221 35.221 35.243 -0.022 RESID 8 (V): H 8.129 8.129 8.382 -0.253 RESID 9 (D): N 124.989 124.989 129.232 -4.243 RESID 9 (D): HA 4.696 4.696 4.735 -0.039 RESID 9 (D): C 175.278 175.278 175.678 -0.400 RESID 9 (D): CA 54.011 54.011 53.506 0.505 RESID 9 (D): CB 40.521 40.521 41.592 -1.071 RESID 9 (D): H 8.285 8.285 8.077 0.208 RESID 10 (M): N 125.927 125.927 125.147 0.780 RESID 10 (M): HA 4.712 4.712 4.396 0.316 RESID 10 (M): C 175.748 175.748 175.318 0.430 RESID 10 (M): CA 54.825 54.825 56.175 -1.350 RESID 10 (M): CB 34.030 34.030 32.671 1.359 RESID 10 (M): H 8.096 8.096 8.690 -0.594 RESID 11 (T): N 116.339 116.339 120.752 -4.413 RESID 11 (T): HA 4.326 4.326 4.525 -0.199 RESID 11 (T): C 174.832 174.832 175.099 -0.267 RESID 11 (T): CA 63.908 63.908 63.266 0.642 RESID 11 (T): CB 69.529 69.529 69.536 -0.007 RESID 11 (T): H 8.886 8.886 8.429 0.457 RESID 12 (C): N 117.534 117.534 121.879 -4.345 RESID 12 (C): HA 4.795 4.795 4.744 0.051 RESID 12 (C): C 174.892 174.892 176.622 -1.730 RESID 12 (C): CA 57.615 57.615 57.570 0.045 RESID 12 (C): CB 29.481 29.481 27.689 1.792 RESID 12 (C): H 8.183 8.183 8.372 -0.189 RESID 13 (G): N 110.516 110.516 110.989 -0.473 RESID 13 (G): C 175.328 175.328 176.000 -0.672 RESID 13 (G): CA 46.581 46.581 47.893 -1.312 RESID 13 (G): H 8.737 8.737 8.261 0.476 RESID 14 (G): N 110.521 110.521 108.690 1.831 RESID 14 (G): C 175.741 175.741 175.700 0.041 RESID 14 (G): CA 46.006 46.006 46.696 -0.690 RESID 14 (G): H 8.677 8.677 8.375 0.302 RESID 15 (C): N 121.304 121.304 120.430 0.874 RESID 15 (C): HA 4.363 4.363 4.382 -0.019 RESID 15 (C): C 176.557 176.557 176.421 0.136 RESID 15 (C): CA 61.356 61.356 62.070 -0.714 RESID 15 (C): CB 28.522 28.522 27.914 0.608 RESID 15 (C): H 7.853 7.853 8.315 -0.462 RESID 16 (A): N 121.907 121.907 122.399 -0.492 RESID 16 (A): HA 4.022 4.022 4.114 -0.092 RESID 16 (A): C 180.089 180.089 179.013 1.076 RESID 16 (A): CA 55.794 55.794 54.873 0.920 RESID 16 (A): CB 18.282 18.282 18.048 0.234 RESID 16 (A): H 8.196 8.196 8.647 -0.451 RESID 17 (E): N 118.976 118.976 118.784 0.192 RESID 17 (E): HA 4.065 4.065 4.039 0.026 RESID 17 (E): C 178.541 178.541 178.353 0.188 RESID 17 (E): CA 59.680 59.680 59.374 0.306 RESID 17 (E): CB 29.181 29.181 29.348 -0.167 RESID 17 (E): H 8.518 8.518 7.917 0.601 RESID 18 (A): N 122.909 122.909 121.459 1.450 RESID 18 (A): HA 4.089 4.089 4.153 -0.064 RESID 18 (A): C 179.665 179.665 179.848 -0.183 RESID 18 (A): CA 55.084 55.084 54.591 0.493 RESID 18 (A): CB 18.145 18.145 18.161 -0.016 RESID 18 (A): H 7.863 7.863 7.377 0.486 RESID 19 (V): N 118.050 118.050 118.486 -0.436 RESID 19 (V): HA 3.297 3.297 3.567 -0.270 RESID 19 (V): C 176.602 176.602 177.748 -1.146 RESID 19 (V): CA 66.301 66.301 65.997 0.304 RESID 19 (V): CB 31.471 31.471 31.674 -0.203 RESID 19 (V): H 7.989 7.989 7.836 0.153 RESID 20 (S): N 113.425 113.425 114.416 -0.991 RESID 20 (S): HA 4.086 4.086 4.215 -0.129 RESID 20 (S): C 175.600 175.600 176.959 -1.359 RESID 20 (S): CA 62.064 62.064 61.370 0.694 RESID 20 (S): CB 62.443 62.443 63.092 -0.649 RESID 20 (S): H 7.808 7.808 7.720 0.088 RESID 21 (R): N 119.858 119.858 121.129 -1.271 RESID 21 (R): HA 4.004 4.004 3.977 0.027 RESID 21 (R): C 180.231 180.231 178.402 1.829 RESID 21 (R): CA 60.070 60.070 59.142 0.928 RESID 21 (R): CB 30.476 30.476 30.055 0.421 RESID 21 (R): H 8.086 8.086 7.441 0.645 RESID 22 (V): N 112.224 112.224 119.549 -7.325 RESID 22 (V): HA 4.022 4.022 3.715 0.307 RESID 22 (V): C 179.211 179.211 177.081 2.130 RESID 22 (V): CA 64.946 64.946 65.556 -0.610 RESID 22 (V): CB 30.663 30.663 31.129 -0.466 RESID 22 (V): H 7.943 7.943 7.405 0.538 RESID 23 (L): N 122.146 122.146 121.460 0.686 RESID 23 (L): HA 3.986 3.986 3.870 0.116 RESID 23 (L): C 178.347 178.347 178.342 0.005 RESID 23 (L): CA 57.249 57.249 57.656 -0.407 RESID 23 (L): CB 40.850 40.850 41.534 -0.684 RESID 23 (L): H 7.692 7.692 7.547 0.145 RESID 24 (N): N 118.578 118.578 116.426 2.152 RESID 24 (N): HA 4.529 4.529 4.341 0.188 RESID 24 (N): C 178.060 178.060 176.192 1.868 RESID 24 (N): CA 55.606 55.606 56.271 -0.665 RESID 24 (N): CB 37.192 37.192 38.575 -1.383 RESID 24 (N): H 8.683 8.683 7.849 0.834 RESID 25 (K): N 118.395 118.395 118.803 -0.408 RESID 25 (K): HA 4.064 4.064 4.070 -0.006 RESID 25 (K): C 177.770 177.770 178.833 -1.063 RESID 25 (K): CA 58.245 58.245 58.378 -0.133 RESID 25 (K): CB 32.186 32.186 32.336 -0.150 RESID 25 (K): H 7.469 7.469 7.476 -0.007 RESID 26 (L): N 121.105 121.105 118.866 2.239 RESID 26 (L): HA 4.091 4.091 4.227 -0.136 RESID 26 (L): C 178.609 178.609 178.106 0.503 RESID 26 (L): CA 57.742 57.742 56.652 1.090 RESID 26 (L): CB 42.191 42.191 42.105 0.086 RESID 26 (L): H 7.209 7.209 7.483 -0.274 RESID 27 (G): N 104.036 104.036 104.127 -0.091 RESID 27 (G): C 173.508 173.508 175.016 -1.508 RESID 27 (G): CA 44.233 44.233 45.041 -0.808 RESID 27 (G): H 7.691 7.691 8.405 -0.714 RESID 28 (G): N 106.538 106.538 109.141 -2.603 RESID 28 (G): C 175.737 175.737 173.697 2.040 RESID 28 (G): CA 47.618 47.618 46.018 1.600 RESID 28 (G): H 8.603 8.603 7.668 0.935 RESID 29 (V): N 112.116 112.116 114.889 -2.773 RESID 29 (V): HA 4.949 4.949 4.440 0.509 RESID 29 (V): C 174.487 174.487 175.433 -0.946 RESID 29 (V): CA 59.738 59.738 59.443 0.295 RESID 29 (V): CB 36.514 36.514 34.302 2.212 RESID 29 (V): H 7.974 7.974 7.367 0.607 RESID 30 (K): N 124.568 124.568 121.530 3.038 RESID 30 (K): HA 4.648 4.648 4.253 0.395 RESID 30 (K): C 174.964 174.964 175.566 -0.602 RESID 30 (K): CA 56.003 56.003 57.885 -1.882 RESID 30 (K): CB 34.639 34.639 32.890 1.749 RESID 30 (K): H 8.370 8.370 8.657 -0.287 RESID 31 (Y): N 121.504 121.504 120.583 0.921 RESID 31 (Y): HA 5.984 5.984 5.092 0.892 RESID 31 (Y): C 172.758 172.758 174.429 -1.671 RESID 31 (Y): CA 55.124 55.124 55.682 -0.558 RESID 31 (Y): CB 42.781 42.781 41.891 0.890 RESID 31 (Y): H 8.531 8.531 8.222 0.309 RESID 32 (D): N 119.262 119.262 122.309 -3.047 RESID 32 (D): HA 4.992 4.992 4.755 0.237 RESID 32 (D): C 174.839 174.839 174.370 0.469 RESID 32 (D): CA 53.283 53.283 53.822 -0.539 RESID 32 (D): CB 44.851 44.851 44.584 0.267 RESID 32 (D): H 8.750 8.750 8.331 0.419 RESID 33 (I): N 124.951 124.951 121.826 3.125 RESID 33 (I): HA 4.359 4.359 4.423 -0.064 RESID 33 (I): C 173.855 173.855 174.819 -0.964 RESID 33 (I): CA 61.932 61.932 60.184 1.748 RESID 33 (I): CB 39.634 39.634 39.642 -0.008 RESID 33 (I): H 9.001 9.001 8.402 0.599 RESID 34 (D): N 130.202 130.202 128.375 1.827 RESID 34 (D): HA 4.975 4.975 5.043 -0.068 RESID 34 (D): C 175.761 175.761 175.638 0.123 RESID 34 (D): CA 51.809 51.809 52.619 -0.810 RESID 34 (D): CB 41.241 41.241 41.454 -0.213 RESID 34 (D): H 9.033 9.033 8.447 0.586 RESID 35 (L): N 123.830 123.830 124.154 -0.324 RESID 35 (L): HA 4.310 4.310 4.160 0.150 RESID 35 (L): CA 59.862 59.862 59.785 0.077 RESID 35 (L): CB 39.352 39.352 40.499 -1.147 RESID 35 (L): H 8.888 8.888 8.719 0.169 RESID 36 (P): HA 4.296 4.296 4.237 0.059 RESID 36 (P): C 177.959 177.959 177.359 0.600 RESID 36 (P): CA 66.386 66.386 65.433 0.953 RESID 36 (P): CB 31.493 31.493 31.058 0.435 RESID 37 (N): N 110.308 110.308 112.280 -1.972 RESID 37 (N): HA 4.899 4.899 4.764 0.135 RESID 37 (N): C 172.880 172.880 174.251 -1.371 RESID 37 (N): CA 52.608 52.608 52.811 -0.203 RESID 37 (N): CB 38.545 38.545 39.834 -1.289 RESID 37 (N): H 7.255 7.255 7.502 -0.247 RESID 38 (K): N 119.648 119.648 117.805 1.843 RESID 38 (K): HA 3.832 3.832 3.924 -0.092 RESID 38 (K): C 175.375 175.375 174.954 0.421 RESID 38 (K): CA 58.228 58.228 57.335 0.893 RESID 38 (K): CB 29.452 29.452 29.879 -0.427 RESID 38 (K): H 8.328 8.328 7.933 0.395 RESID 39 (K): N 116.950 116.950 116.304 0.646 RESID 39 (K): HA 5.654 5.654 4.653 1.001 RESID 39 (K): C 174.797 174.797 174.163 0.634 RESID 39 (K): CA 54.904 54.904 55.164 -0.260 RESID 39 (K): CB 37.619 37.619 37.302 0.317 RESID 39 (K): H 8.203 8.203 7.481 0.722 RESID 40 (V): N 121.279 121.279 120.943 0.336 RESID 40 (V): HA 4.974 4.974 4.935 0.039 RESID 40 (V): C 173.992 173.992 174.687 -0.695 RESID 40 (V): CA 60.691 60.691 59.902 0.789 RESID 40 (V): CB 35.817 35.817 34.479 1.338 RESID 40 (V): H 9.115 9.115 8.046 1.069 RESID 41 (C): N 126.779 126.779 125.832 0.947 RESID 41 (C): HA 5.635 5.635 5.021 0.614 RESID 41 (C): C 174.839 174.839 173.637 1.202 RESID 41 (C): CA 56.971 56.971 56.015 0.956 RESID 41 (C): CB 29.139 29.139 27.356 1.783 RESID 41 (C): H 8.767 8.767 8.602 0.165 RESID 42 (I): N 125.941 125.941 123.447 2.494 RESID 42 (I): HA 4.979 4.979 4.799 0.180 RESID 42 (I): C 174.113 174.113 173.623 0.490 RESID 42 (I): CA 61.229 61.229 59.210 2.019 RESID 42 (I): CB 42.439 42.439 41.779 0.660 RESID 42 (I): H 9.697 9.697 9.002 0.695 RESID 43 (E): N 130.488 130.488 129.624 0.864 RESID 43 (E): HA 5.456 5.456 4.711 0.745 RESID 43 (E): C 176.185 176.185 174.414 1.771 RESID 43 (E): CA 54.885 54.885 55.521 -0.636 RESID 43 (E): CB 32.026 32.026 32.258 -0.232 RESID 43 (E): H 9.510 9.510 8.449 1.061 RESID 44 (S): N 119.391 119.391 120.375 -0.984 RESID 44 (S): HA 4.868 4.868 4.740 0.128 RESID 44 (S): C 173.026 173.026 174.760 -1.734 RESID 44 (S): CA 59.104 59.104 56.434 2.670 RESID 44 (S): CB 66.159 66.159 65.172 0.987 RESID 44 (S): H 8.681 8.681 8.507 0.174 RESID 45 (E): N 121.420 121.420 121.972 -0.552 RESID 45 (E): HA 4.554 4.554 4.265 0.289 RESID 45 (E): C 177.473 177.473 177.335 0.138 RESID 45 (E): CA 56.207 56.207 58.619 -2.412 RESID 45 (E): CB 29.851 29.851 29.765 0.086 RESID 45 (E): H 9.026 9.026 8.784 0.242 RESID 46 (H): N 119.653 119.653 116.679 2.974 RESID 46 (H): HA 4.643 4.643 4.641 0.002 RESID 46 (H): C 175.514 175.514 174.643 0.871 RESID 46 (H): CA 56.915 56.915 56.233 0.682 RESID 46 (H): CB 31.725 31.725 31.423 0.302 RESID 46 (H): H 8.423 8.423 7.713 0.710 RESID 47 (S): N 116.562 116.562 113.328 3.234 RESID 47 (S): HA 4.349 4.349 4.311 0.038 RESID 47 (S): C 174.638 174.638 174.181 0.457 RESID 47 (S): CA 57.438 57.438 59.448 -2.010 RESID 47 (S): CB 65.022 65.022 63.409 1.613 RESID 47 (S): H 9.093 9.093 8.488 0.605 RESID 48 (M): N 121.402 121.402 120.744 0.658 RESID 48 (M): HA 3.412 3.412 4.267 -0.855 RESID 48 (M): C 177.797 177.797 174.369 3.428 RESID 48 (M): CA 60.298 60.298 56.894 3.405 RESID 48 (M): CB 30.776 30.776 32.103 -1.327 RESID 48 (M): H 8.920 8.920 8.931 -0.011 RESID 49 (D): N 116.251 116.251 116.695 -0.444 RESID 49 (D): HA 4.202 4.202 4.521 -0.319 RESID 49 (D): C 179.291 179.291 177.134 2.157 RESID 49 (D): CA 57.555 57.555 55.432 2.123 RESID 49 (D): CB 40.852 40.852 40.707 0.145 RESID 49 (D): H 8.345 8.345 8.079 0.266 RESID 50 (T): N 120.023 120.023 115.736 4.287 RESID 50 (T): HA 4.305 4.305 4.227 0.078 RESID 50 (T): C 177.416 177.416 176.346 1.070 RESID 50 (T): CA 66.392 66.392 64.013 2.379 RESID 50 (T): CB 68.452 68.452 68.535 -0.083 RESID 50 (T): H 8.019 8.019 7.952 0.067 RESID 51 (L): N 124.562 124.562 120.586 3.976 RESID 51 (L): HA 3.508 3.508 4.057 -0.549 RESID 51 (L): C 177.386 177.386 179.291 -1.905 RESID 51 (L): CA 58.463 58.463 57.654 0.809 RESID 51 (L): CB 42.368 42.368 39.938 2.430 RESID 51 (L): H 8.043 8.043 7.758 0.285 RESID 52 (L): N 120.718 120.718 117.276 3.442 RESID 52 (L): HA 3.546 3.546 4.079 -0.533 RESID 52 (L): C 178.065 178.065 178.800 -0.735 RESID 52 (L): CA 58.471 58.471 57.991 0.480 RESID 52 (L): CB 42.701 42.701 40.548 2.153 RESID 52 (L): H 8.993 8.993 7.792 1.201 RESID 53 (A): N 118.641 118.641 120.614 -1.973 RESID 53 (A): HA 3.913 3.913 4.023 -0.110 RESID 53 (A): C 180.677 180.677 179.700 0.977 RESID 53 (A): CA 55.035 55.035 55.124 -0.089 RESID 53 (A): CB 18.169 18.169 18.303 -0.134 RESID 53 (A): H 7.859 7.859 7.858 0.001 RESID 54 (T): N 114.407 114.407 113.729 0.678 RESID 54 (T): HA 3.662 3.662 4.057 -0.395 RESID 54 (T): C 175.694 175.694 176.464 -0.770 RESID 54 (T): CA 67.449 67.449 65.483 1.966 RESID 54 (T): CB 68.226 68.226 68.913 -0.687 RESID 54 (T): H 7.688 7.688 7.693 -0.005 RESID 55 (L): N 119.491 119.491 121.868 -2.377 RESID 55 (L): HA 3.802 3.802 4.153 -0.351 RESID 55 (L): C 179.660 179.660 179.440 0.220 RESID 55 (L): CA 57.851 57.851 57.510 0.341 RESID 55 (L): CB 43.007 43.007 41.653 1.354 RESID 55 (L): H 8.104 8.104 8.670 -0.566 RESID 56 (K): N 119.317 119.317 118.415 0.902 RESID 56 (K): HA 3.969 3.969 4.086 -0.117 RESID 56 (K): C 179.227 179.227 178.335 0.892 RESID 56 (K): CA 59.776 59.776 57.919 1.857 RESID 56 (K): CB 32.222 32.222 31.919 0.303 RESID 56 (K): H 8.333 8.333 8.024 0.309 RESID 57 (K): N 120.188 120.188 118.012 2.176 RESID 57 (K): HA 4.162 4.162 4.031 0.131 RESID 57 (K): C 178.128 178.128 178.221 -0.093 RESID 57 (K): CA 59.083 59.083 59.033 0.050 RESID 57 (K): CB 32.452 32.452 31.749 0.703 RESID 57 (K): H 7.646 7.646 7.434 0.212 RESID 58 (T): N 106.563 106.563 109.187 -2.624 RESID 58 (T): HA 4.277 4.277 4.365 -0.088 RESID 58 (T): C 175.933 175.933 175.557 0.376 RESID 58 (T): CA 63.742 63.742 62.628 1.114 RESID 58 (T): CB 71.108 71.108 69.683 1.425 RESID 58 (T): H 7.483 7.483 7.688 -0.205 RESID 59 (G): N 108.569 108.569 109.526 -0.957 RESID 59 (G): C 173.171 173.171 173.669 -0.498 RESID 59 (G): CA 44.991 44.991 44.878 0.113 RESID 59 (G): H 7.774 7.774 7.822 -0.048 RESID 60 (A): N 122.420 122.420 122.651 -0.231 RESID 60 (A): HA 4.506 4.506 4.489 0.017 RESID 60 (A): C 177.155 177.155 177.440 -0.285 RESID 60 (A): CA 51.055 51.055 51.068 -0.013 RESID 60 (A): CB 20.308 20.308 20.091 0.217 RESID 60 (A): H 7.524 7.524 7.441 0.083 RESID 61 (T): N 117.690 117.690 117.065 0.625 RESID 61 (T): HA 4.321 4.321 4.196 0.125 RESID 61 (T): C 174.635 174.635 173.376 1.259 RESID 61 (T): CA 63.922 63.922 63.470 0.452 RESID 61 (T): CB 68.904 68.904 69.457 -0.553 RESID 61 (T): H 8.491 8.491 8.312 0.179 RESID 62 (V): N 129.030 129.030 124.617 4.413 RESID 62 (V): HA 5.314 5.314 4.360 0.954 RESID 62 (V): C 174.947 174.947 175.562 -0.615 RESID 62 (V): CA 60.315 60.315 61.224 -0.909 RESID 62 (V): CB 35.664 35.664 33.905 1.759 RESID 62 (V): H 8.709 8.709 8.281 0.428 RESID 63 (S): N 119.588 119.588 122.774 -3.186 RESID 63 (S): HA 4.865 4.865 4.650 0.215 RESID 63 (S): C 173.019 173.019 172.464 0.555 RESID 63 (S): CA 57.347 57.347 56.398 0.949 RESID 63 (S): CB 65.605 65.605 64.912 0.693 RESID 63 (S): H 8.988 8.988 8.491 0.497 RESID 64 (Y): N 125.400 125.400 128.053 -2.653 RESID 64 (Y): HA 4.579 4.579 3.540 1.039 RESID 64 (Y): C 175.523 175.523 174.410 1.113 RESID 64 (Y): CA 57.454 57.454 56.712 0.742 RESID 64 (Y): CB 39.022 39.022 37.876 1.146 RESID 64 (Y): H 9.391 9.391 8.643 0.748 RESID 65 (L): N 128.500 128.500 129.418 -0.918 RESID 65 (L): HA 4.319 4.319 4.015 0.304 RESID 65 (L): C 176.473 176.473 177.694 -1.221 RESID 65 (L): CA 54.677 54.677 55.762 -1.085 RESID 65 (L): CB 42.058 42.058 42.605 -0.547 RESID 65 (L): H 8.304 8.304 8.443 -0.139 RESID 66 (G): N 105.737 105.737 104.928 0.809 RESID 66 (G): C 171.330 171.330 172.685 -1.355 RESID 66 (G): CA 45.036 45.036 44.538 0.498 RESID 66 (G): H 5.977 5.977 7.868 -1.891 RESID 67 (L): N 120.133 120.133 121.438 -1.305 RESID 67 (L): HA 4.782 4.782 4.714 0.068 RESID 67 (L): C 177.339 177.339 177.337 0.002 RESID 67 (L): CA 54.376 54.376 54.621 -0.245 RESID 67 (L): CB 43.881 43.881 43.110 0.771 RESID 67 (L): H 7.947 7.947 8.638 -0.691 N HA C CA CB H RESID 3 (K): 0.088 0.443 -0.167 -1.174 -0.118 -0.471 RESID 4 (H): 0.738 0.092 1.305 1.822 2.369 0.184 RESID 5 (E): -3.554 0.561 -0.234 0.957 0.641 0.308 RESID 6 (F): -4.545 0.309 1.163 0.411 -0.774 0.727 RESID 7 (S): -0.522 0.597 2.228 -0.438 -0.018 0.735 RESID 8 (V): -1.582 -0.224 0.045 1.484 -0.022 -0.253 RESID 9 (D): -4.243 -0.039 -0.400 0.505 -1.071 0.208 RESID 10 (M): 0.780 0.316 0.430 -1.350 1.359 -0.594 RESID 11 (T): -4.413 -0.199 -0.267 0.642 -0.007 0.457 RESID 12 (C): -4.345 0.051 -1.730 0.045 1.792 -0.189 RESID 13 (G): -0.473 ----- -0.672 -1.312 ----- 0.476 RESID 14 (G): 1.831 ----- 0.041 -0.690 ----- 0.302 RESID 15 (C): 0.874 -0.019 0.136 -0.714 0.608 -0.462 RESID 16 (A): -0.492 -0.092 1.076 0.920 0.234 -0.451 RESID 17 (E): 0.192 0.026 0.188 0.306 -0.167 0.601 RESID 18 (A): 1.450 -0.064 -0.183 0.493 -0.016 0.486 RESID 19 (V): -0.436 -0.270 -1.146 0.304 -0.203 0.153 RESID 20 (S): -0.991 -0.129 -1.359 0.694 -0.649 0.088 RESID 21 (R): -1.271 0.027 1.829 0.928 0.421 0.645 RESID 22 (V): -7.325 0.307 2.130 -0.610 -0.466 0.538 RESID 23 (L): 0.686 0.116 0.005 -0.407 -0.684 0.145 RESID 24 (N): 2.152 0.188 1.868 -0.665 -1.383 0.834 RESID 25 (K): -0.408 -0.006 -1.063 -0.133 -0.150 -0.007 RESID 26 (L): 2.239 -0.136 0.503 1.090 0.086 -0.274 RESID 27 (G): -0.091 ----- -1.508 -0.808 ----- -0.714 RESID 28 (G): -2.603 ----- 2.040 1.600 ----- 0.935 RESID 29 (V): -2.773 0.509 -0.946 0.295 2.212 0.607 RESID 30 (K): 3.038 0.395 -0.602 -1.882 1.749 -0.287 RESID 31 (Y): 0.921 0.892 -1.671 -0.558 0.890 0.309 RESID 32 (D): -3.047 0.237 0.469 -0.539 0.267 0.419 RESID 33 (I): 3.125 -0.064 -0.964 1.748 -0.008 0.599 RESID 34 (D): 1.827 -0.068 0.123 -0.810 -0.213 0.586 RESID 35 (L): -0.324 0.150 ----- 0.077 -1.147 0.169 RESID 36 (P): ----- 0.059 0.600 0.953 0.435 ----- RESID 37 (N): -1.972 0.135 -1.371 -0.203 -1.289 -0.247 RESID 38 (K): 1.843 -0.092 0.421 0.893 -0.427 0.395 RESID 39 (K): 0.646 1.001 0.634 -0.260 0.317 0.722 RESID 40 (V): 0.336 0.039 -0.695 0.789 1.338 1.069 RESID 41 (C): 0.947 0.614 1.202 0.956 1.783 0.165 RESID 42 (I): 2.494 0.180 0.490 2.019 0.660 0.695 RESID 43 (E): 0.864 0.745 1.771 -0.636 -0.232 1.061 RESID 44 (S): -0.984 0.128 -1.734 2.670 0.987 0.174 RESID 45 (E): -0.552 0.289 0.138 -2.412 0.086 0.242 RESID 46 (H): 2.974 0.002 0.871 0.682 0.302 0.710 RESID 47 (S): 3.234 0.038 0.457 -2.010 1.613 0.605 RESID 48 (M): 0.658 -0.855 3.428 3.405 -1.327 -0.011 RESID 49 (D): -0.444 -0.319 2.157 2.123 0.145 0.266 RESID 50 (T): 4.287 0.078 1.070 2.379 -0.083 0.067 RESID 51 (L): 3.976 -0.549 -1.905 0.809 2.430 0.285 RESID 52 (L): 3.442 -0.533 -0.735 0.480 2.153 1.201 RESID 53 (A): -1.973 -0.110 0.977 -0.089 -0.134 0.001 RESID 54 (T): 0.678 -0.395 -0.770 1.966 -0.687 -0.005 RESID 55 (L): -2.377 -0.351 0.220 0.341 1.354 -0.566 RESID 56 (K): 0.902 -0.117 0.892 1.857 0.303 0.309 RESID 57 (K): 2.176 0.131 -0.093 0.050 0.703 0.212 RESID 58 (T): -2.624 -0.088 0.376 1.114 1.425 -0.205 RESID 59 (G): -0.957 ----- -0.498 0.113 ----- -0.048 RESID 60 (A): -0.231 0.017 -0.285 -0.013 0.217 0.083 RESID 61 (T): 0.625 0.125 1.259 0.452 -0.553 0.179 RESID 62 (V): 4.413 0.954 -0.615 -0.909 1.759 0.428 RESID 63 (S): -3.186 0.215 0.555 0.949 0.693 0.497 RESID 64 (Y): -2.653 1.039 1.113 0.742 1.146 0.748 RESID 65 (L): -0.918 0.304 -1.221 -1.085 -0.547 -0.139 RESID 66 (G): 0.809 ----- -1.355 0.498 ----- -1.891 RESID 67 (L): -1.305 0.068 0.002 -0.245 0.771 -0.691 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 64 Average Difference: 0.131 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 70 Average Difference: -0.120 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 65 Average Difference: -0.125 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 66 Average Difference: -0.324 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 60 Average Difference: -0.353 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 64 Average Difference: -0.205 +/- 0.517 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.253 4.253 4.390 -0.137 RESID 2 (P): C 174.299 174.299 175.509 -1.210 RESID 2 (P): CA 63.335 63.335 62.665 0.670 RESID 2 (P): CB 32.633 32.633 32.078 0.555 RESID 3 (K): N 121.020 121.020 121.797 -0.777 RESID 3 (K): HA 4.934 4.934 4.094 0.840 RESID 3 (K): C 175.055 175.055 175.652 -0.597 RESID 3 (K): CA 54.894 54.894 55.781 -0.887 RESID 3 (K): CB 34.382 34.382 33.830 0.552 RESID 3 (K): H 8.038 8.038 8.132 -0.094 RESID 4 (H): N 122.815 122.815 121.382 1.433 RESID 4 (H): HA 4.959 4.959 5.388 -0.429 RESID 4 (H): C 174.771 174.771 174.583 0.188 RESID 4 (H): CA 56.042 56.042 53.616 2.426 RESID 4 (H): CB 35.244 35.244 31.845 3.399 RESID 4 (H): H 8.908 8.908 8.422 0.486 RESID 5 (E): N 122.404 122.404 122.430 -0.026 RESID 5 (E): HA 5.293 5.293 4.773 0.520 RESID 5 (E): C 174.389 174.389 174.660 -0.271 RESID 5 (E): CA 55.848 55.848 55.561 0.287 RESID 5 (E): CB 32.742 32.742 32.340 0.402 RESID 5 (E): H 8.951 8.951 8.269 0.682 RESID 6 (F): N 119.234 119.234 124.074 -4.840 RESID 6 (F): HA 5.185 5.185 5.221 -0.036 RESID 6 (F): C 175.130 175.130 174.333 0.797 RESID 6 (F): CA 56.746 56.746 56.899 -0.153 RESID 6 (F): CB 42.682 42.682 44.021 -1.339 RESID 6 (F): H 9.075 9.075 8.220 0.855 RESID 7 (S): N 118.028 118.028 119.131 -1.103 RESID 7 (S): HA 5.322 5.322 4.809 0.513 RESID 7 (S): C 174.651 174.651 172.606 2.045 RESID 7 (S): CA 56.636 56.636 57.734 -1.098 RESID 7 (S): CB 63.983 63.983 64.178 -0.195 RESID 7 (S): H 9.346 9.346 8.214 1.132 RESID 8 (V): N 125.476 125.476 125.850 -0.374 RESID 8 (V): HA 4.683 4.683 4.902 -0.219 RESID 8 (V): C 174.360 174.360 174.277 0.083 RESID 8 (V): CA 61.020 61.020 60.000 1.020 RESID 8 (V): CB 35.221 35.221 35.064 0.157 RESID 8 (V): H 8.129 8.129 8.390 -0.261 RESID 9 (D): N 124.989 124.989 130.126 -5.137 RESID 9 (D): HA 4.696 4.696 4.829 -0.133 RESID 9 (D): C 175.278 175.278 175.972 -0.694 RESID 9 (D): CA 54.011 54.011 53.836 0.175 RESID 9 (D): CB 40.521 40.521 42.048 -1.528 RESID 9 (D): H 8.285 8.285 8.175 0.110 RESID 10 (M): N 125.927 125.927 124.356 1.571 RESID 10 (M): HA 4.712 4.712 4.463 0.249 RESID 10 (M): C 175.748 175.748 176.343 -0.595 RESID 10 (M): CA 54.825 54.825 56.715 -1.890 RESID 10 (M): CB 34.030 34.030 31.944 2.087 RESID 10 (M): H 8.096 8.096 8.766 -0.670 RESID 11 (T): N 116.339 116.339 119.015 -2.676 RESID 11 (T): HA 4.326 4.326 4.520 -0.194 RESID 11 (T): C 174.832 174.832 175.161 -0.329 RESID 11 (T): CA 63.908 63.908 63.829 0.079 RESID 11 (T): CB 69.529 69.529 69.784 -0.255 RESID 11 (T): H 8.886 8.886 8.748 0.138 RESID 12 (C): N 117.534 117.534 121.247 -3.713 RESID 12 (C): HA 4.795 4.795 4.684 0.111 RESID 12 (C): C 174.892 174.892 177.136 -2.244 RESID 12 (C): CA 57.615 57.615 58.702 -1.087 RESID 12 (C): CB 29.481 29.481 27.678 1.803 RESID 12 (C): H 8.183 8.183 8.376 -0.193 RESID 13 (G): N 110.516 110.516 111.128 -0.612 RESID 13 (G): C 175.328 175.328 176.052 -0.724 RESID 13 (G): CA 46.581 46.581 47.754 -1.173 RESID 13 (G): H 8.737 8.737 8.372 0.365 RESID 14 (G): N 110.521 110.521 108.816 1.705 RESID 14 (G): C 175.741 175.741 175.914 -0.173 RESID 14 (G): CA 46.006 46.006 46.865 -0.859 RESID 14 (G): H 8.677 8.677 8.451 0.226 RESID 15 (C): N 121.304 121.304 120.422 0.882 RESID 15 (C): HA 4.363 4.363 4.488 -0.125 RESID 15 (C): C 176.557 176.557 176.379 0.178 RESID 15 (C): CA 61.356 61.356 60.361 0.995 RESID 15 (C): CB 28.522 28.522 27.261 1.261 RESID 15 (C): H 7.853 7.853 8.398 -0.545 RESID 16 (A): N 121.907 121.907 123.028 -1.121 RESID 16 (A): HA 4.022 4.022 4.112 -0.090 RESID 16 (A): C 180.089 180.089 179.350 0.739 RESID 16 (A): CA 55.794 55.794 55.162 0.632 RESID 16 (A): CB 18.282 18.282 18.256 0.026 RESID 16 (A): H 8.196 8.196 8.625 -0.429 RESID 17 (E): N 118.976 118.976 118.692 0.284 RESID 17 (E): HA 4.065 4.065 4.086 -0.021 RESID 17 (E): C 178.541 178.541 179.213 -0.672 RESID 17 (E): CA 59.680 59.680 59.474 0.206 RESID 17 (E): CB 29.181 29.181 29.208 -0.027 RESID 17 (E): H 8.518 8.518 7.875 0.643 RESID 18 (A): N 122.909 122.909 122.082 0.827 RESID 18 (A): HA 4.089 4.089 4.150 -0.061 RESID 18 (A): C 179.665 179.665 179.580 0.085 RESID 18 (A): CA 55.084 55.084 54.669 0.415 RESID 18 (A): CB 18.145 18.145 18.076 0.069 RESID 18 (A): H 7.863 7.863 7.358 0.505 RESID 19 (V): N 118.050 118.050 118.699 -0.649 RESID 19 (V): HA 3.297 3.297 3.580 -0.283 RESID 19 (V): C 176.602 176.602 177.819 -1.217 RESID 19 (V): CA 66.301 66.301 65.891 0.410 RESID 19 (V): CB 31.471 31.471 31.468 0.003 RESID 19 (V): H 7.989 7.989 7.877 0.112 RESID 20 (S): N 113.425 113.425 115.039 -1.614 RESID 20 (S): HA 4.086 4.086 4.090 -0.004 RESID 20 (S): C 175.600 175.600 176.374 -0.774 RESID 20 (S): CA 62.064 62.064 61.739 0.325 RESID 20 (S): CB 62.443 62.443 62.872 -0.429 RESID 20 (S): H 7.808 7.808 7.759 0.049 RESID 21 (R): N 119.858 119.858 120.527 -0.669 RESID 21 (R): HA 4.004 4.004 4.046 -0.042 RESID 21 (R): C 180.231 180.231 178.661 1.570 RESID 21 (R): CA 60.070 60.070 58.783 1.286 RESID 21 (R): CB 30.476 30.476 30.187 0.289 RESID 21 (R): H 8.086 8.086 7.273 0.813 RESID 22 (V): N 112.224 112.224 119.288 -7.064 RESID 22 (V): HA 4.022 4.022 3.776 0.246 RESID 22 (V): C 179.211 179.211 177.502 1.709 RESID 22 (V): CA 64.946 64.946 64.941 0.005 RESID 22 (V): CB 30.663 30.663 30.763 -0.100 RESID 22 (V): H 7.943 7.943 7.501 0.442 RESID 23 (L): N 122.146 122.146 122.407 -0.261 RESID 23 (L): HA 3.986 3.986 3.901 0.085 RESID 23 (L): C 178.347 178.347 177.415 0.932 RESID 23 (L): CA 57.249 57.249 57.948 -0.699 RESID 23 (L): CB 40.850 40.850 41.402 -0.552 RESID 23 (L): H 7.692 7.692 7.751 -0.059 RESID 24 (N): N 118.578 118.578 116.515 2.063 RESID 24 (N): HA 4.529 4.529 4.178 0.351 RESID 24 (N): C 178.060 178.060 176.430 1.630 RESID 24 (N): CA 55.606 55.606 55.453 0.153 RESID 24 (N): CB 37.192 37.192 37.474 -0.282 RESID 24 (N): H 8.683 8.683 7.893 0.790 RESID 25 (K): N 118.395 118.395 119.057 -0.662 RESID 25 (K): HA 4.064 4.064 4.067 -0.003 RESID 25 (K): C 177.770 177.770 178.378 -0.608 RESID 25 (K): CA 58.245 58.245 58.524 -0.279 RESID 25 (K): CB 32.186 32.186 32.517 -0.330 RESID 25 (K): H 7.469 7.469 7.572 -0.103 RESID 26 (L): N 121.105 121.105 119.447 1.658 RESID 26 (L): HA 4.091 4.091 4.180 -0.089 RESID 26 (L): C 178.609 178.609 178.137 0.472 RESID 26 (L): CA 57.742 57.742 56.643 1.099 RESID 26 (L): CB 42.191 42.191 41.899 0.292 RESID 26 (L): H 7.209 7.209 7.572 -0.363 RESID 27 (G): N 104.036 104.036 104.389 -0.353 RESID 27 (G): C 173.508 173.508 174.930 -1.422 RESID 27 (G): CA 44.233 44.233 45.127 -0.894 RESID 27 (G): H 7.691 7.691 8.244 -0.553 RESID 28 (G): N 106.538 106.538 108.551 -2.013 RESID 28 (G): C 175.737 175.737 173.869 1.868 RESID 28 (G): CA 47.618 47.618 45.989 1.629 RESID 28 (G): H 8.603 8.603 8.058 0.545 RESID 29 (V): N 112.116 112.116 115.730 -3.614 RESID 29 (V): HA 4.949 4.949 4.440 0.509 RESID 29 (V): C 174.487 174.487 175.218 -0.731 RESID 29 (V): CA 59.738 59.738 59.474 0.264 RESID 29 (V): CB 36.514 36.514 34.252 2.261 RESID 29 (V): H 7.974 7.974 7.329 0.645 RESID 30 (K): N 124.568 124.568 121.599 2.969 RESID 30 (K): HA 4.648 4.648 4.287 0.361 RESID 30 (K): C 174.964 174.964 174.998 -0.034 RESID 30 (K): CA 56.003 56.003 57.858 -1.855 RESID 30 (K): CB 34.639 34.639 32.802 1.837 RESID 30 (K): H 8.370 8.370 8.544 -0.174 RESID 31 (Y): N 121.504 121.504 119.001 2.503 RESID 31 (Y): HA 5.984 5.984 5.367 0.617 RESID 31 (Y): C 172.758 172.758 174.176 -1.418 RESID 31 (Y): CA 55.124 55.124 55.555 -0.431 RESID 31 (Y): CB 42.781 42.781 41.422 1.359 RESID 31 (Y): H 8.531 8.531 8.273 0.258 RESID 32 (D): N 119.262 119.262 120.634 -1.372 RESID 32 (D): HA 4.992 4.992 4.637 0.355 RESID 32 (D): C 174.839 174.839 174.291 0.548 RESID 32 (D): CA 53.283 53.283 53.712 -0.429 RESID 32 (D): CB 44.851 44.851 44.186 0.665 RESID 32 (D): H 8.750 8.750 8.466 0.284 RESID 33 (I): N 124.951 124.951 122.312 2.639 RESID 33 (I): HA 4.359 4.359 4.276 0.083 RESID 33 (I): C 173.855 173.855 174.901 -1.046 RESID 33 (I): CA 61.932 61.932 60.685 1.247 RESID 33 (I): CB 39.634 39.634 39.162 0.472 RESID 33 (I): H 9.001 9.001 8.397 0.604 RESID 34 (D): N 130.202 130.202 130.083 0.119 RESID 34 (D): HA 4.975 4.975 4.963 0.012 RESID 34 (D): C 175.761 175.761 176.244 -0.483 RESID 34 (D): CA 51.809 51.809 53.361 -1.552 RESID 34 (D): CB 41.241 41.241 41.949 -0.708 RESID 34 (D): H 9.033 9.033 8.212 0.821 RESID 35 (L): N 123.830 123.830 125.390 -1.560 RESID 35 (L): HA 4.310 4.310 4.277 0.033 RESID 35 (L): CA 59.862 59.862 58.825 1.037 RESID 35 (L): CB 39.352 39.352 39.364 -0.012 RESID 35 (L): H 8.888 8.888 8.809 0.079 RESID 36 (P): HA 4.296 4.296 4.257 0.039 RESID 36 (P): C 177.959 177.959 177.452 0.507 RESID 36 (P): CA 66.386 66.386 65.449 0.937 RESID 36 (P): CB 31.493 31.493 31.331 0.162 RESID 37 (N): N 110.308 110.308 112.750 -2.442 RESID 37 (N): HA 4.899 4.899 4.873 0.026 RESID 37 (N): C 172.880 172.880 173.962 -1.082 RESID 37 (N): CA 52.608 52.608 52.795 -0.187 RESID 37 (N): CB 38.545 38.545 39.817 -1.272 RESID 37 (N): H 7.255 7.255 7.684 -0.429 RESID 38 (K): N 119.648 119.648 116.287 3.361 RESID 38 (K): HA 3.832 3.832 3.866 -0.034 RESID 38 (K): C 175.375 175.375 175.045 0.330 RESID 38 (K): CA 58.228 58.228 57.349 0.879 RESID 38 (K): CB 29.452 29.452 29.588 -0.136 RESID 38 (K): H 8.328 8.328 8.024 0.304 RESID 39 (K): N 116.950 116.950 116.469 0.481 RESID 39 (K): HA 5.654 5.654 4.689 0.965 RESID 39 (K): C 174.797 174.797 174.191 0.606 RESID 39 (K): CA 54.904 54.904 54.918 -0.014 RESID 39 (K): CB 37.619 37.619 37.361 0.258 RESID 39 (K): H 8.203 8.203 7.510 0.693 RESID 40 (V): N 121.279 121.279 120.709 0.570 RESID 40 (V): HA 4.974 4.974 4.867 0.107 RESID 40 (V): C 173.992 173.992 174.715 -0.723 RESID 40 (V): CA 60.691 60.691 60.377 0.314 RESID 40 (V): CB 35.817 35.817 34.324 1.493 RESID 40 (V): H 9.115 9.115 8.081 1.034 RESID 41 (C): N 126.779 126.779 125.974 0.805 RESID 41 (C): HA 5.635 5.635 5.098 0.537 RESID 41 (C): C 174.839 174.839 173.788 1.051 RESID 41 (C): CA 56.971 56.971 56.054 0.917 RESID 41 (C): CB 29.139 29.139 27.597 1.542 RESID 41 (C): H 8.767 8.767 8.431 0.336 RESID 42 (I): N 125.941 125.941 122.779 3.162 RESID 42 (I): HA 4.979 4.979 4.800 0.179 RESID 42 (I): C 174.113 174.113 173.750 0.363 RESID 42 (I): CA 61.229 61.229 59.427 1.802 RESID 42 (I): CB 42.439 42.439 41.975 0.464 RESID 42 (I): H 9.697 9.697 8.618 1.079 RESID 43 (E): N 130.488 130.488 130.101 0.387 RESID 43 (E): HA 5.456 5.456 4.383 1.073 RESID 43 (E): C 176.185 176.185 174.193 1.992 RESID 43 (E): CA 54.885 54.885 55.086 -0.201 RESID 43 (E): CB 32.026 32.026 31.618 0.408 RESID 43 (E): H 9.510 9.510 8.389 1.121 RESID 44 (S): N 119.391 119.391 121.119 -1.728 RESID 44 (S): HA 4.868 4.868 4.794 0.074 RESID 44 (S): C 173.026 173.026 174.051 -1.025 RESID 44 (S): CA 59.104 59.104 56.225 2.879 RESID 44 (S): CB 66.159 66.159 65.679 0.480 RESID 44 (S): H 8.681 8.681 7.570 1.111 RESID 45 (E): N 121.420 121.420 121.207 0.213 RESID 45 (E): HA 4.554 4.554 4.219 0.335 RESID 45 (E): C 177.473 177.473 177.563 -0.090 RESID 45 (E): CA 56.207 56.207 58.564 -2.357 RESID 45 (E): CB 29.851 29.851 29.865 -0.014 RESID 45 (E): H 9.026 9.026 8.817 0.209 RESID 46 (H): N 119.653 119.653 118.649 1.004 RESID 46 (H): HA 4.643 4.643 4.596 0.047 RESID 46 (H): C 175.514 175.514 174.715 0.799 RESID 46 (H): CA 56.915 56.915 57.544 -0.628 RESID 46 (H): CB 31.725 31.725 30.924 0.801 RESID 46 (H): H 8.423 8.423 8.281 0.142 RESID 47 (S): N 116.562 116.562 113.937 2.625 RESID 47 (S): HA 4.349 4.349 3.718 0.631 RESID 47 (S): C 174.638 174.638 173.801 0.837 RESID 47 (S): CA 57.438 57.438 58.086 -0.648 RESID 47 (S): CB 65.022 65.022 61.820 3.202 RESID 47 (S): H 9.093 9.093 8.373 0.720 RESID 48 (M): N 121.402 121.402 120.821 0.581 RESID 48 (M): HA 3.412 3.412 4.142 -0.730 RESID 48 (M): C 177.797 177.797 174.289 3.508 RESID 48 (M): CA 60.298 60.298 57.018 3.280 RESID 48 (M): CB 30.776 30.776 31.406 -0.630 RESID 48 (M): H 8.920 8.920 8.399 0.521 RESID 49 (D): N 116.251 116.251 117.606 -1.355 RESID 49 (D): HA 4.202 4.202 4.407 -0.205 RESID 49 (D): C 179.291 179.291 176.522 2.769 RESID 49 (D): CA 57.555 57.555 54.960 2.595 RESID 49 (D): CB 40.852 40.852 40.489 0.363 RESID 49 (D): H 8.345 8.345 8.054 0.291 RESID 50 (T): N 120.023 120.023 117.097 2.926 RESID 50 (T): HA 4.305 4.305 4.198 0.107 RESID 50 (T): C 177.416 177.416 176.529 0.887 RESID 50 (T): CA 66.392 66.392 65.231 1.161 RESID 50 (T): CB 68.452 68.452 68.732 -0.280 RESID 50 (T): H 8.019 8.019 8.163 -0.144 RESID 51 (L): N 124.562 124.562 121.031 3.531 RESID 51 (L): HA 3.508 3.508 4.044 -0.536 RESID 51 (L): C 177.386 177.386 179.448 -2.062 RESID 51 (L): CA 58.463 58.463 57.624 0.839 RESID 51 (L): CB 42.368 42.368 39.992 2.376 RESID 51 (L): H 8.043 8.043 7.835 0.208 RESID 52 (L): N 120.718 120.718 116.815 3.903 RESID 52 (L): HA 3.546 3.546 3.927 -0.381 RESID 52 (L): C 178.065 178.065 178.819 -0.754 RESID 52 (L): CA 58.471 58.471 57.703 0.768 RESID 52 (L): CB 42.701 42.701 40.419 2.282 RESID 52 (L): H 8.993 8.993 7.659 1.334 RESID 53 (A): N 118.641 118.641 120.382 -1.741 RESID 53 (A): HA 3.913 3.913 4.008 -0.095 RESID 53 (A): C 180.677 180.677 179.383 1.294 RESID 53 (A): CA 55.035 55.035 55.019 0.016 RESID 53 (A): CB 18.169 18.169 18.297 -0.127 RESID 53 (A): H 7.859 7.859 7.707 0.152 RESID 54 (T): N 114.407 114.407 113.440 0.967 RESID 54 (T): HA 3.662 3.662 4.028 -0.366 RESID 54 (T): C 175.694 175.694 177.077 -1.383 RESID 54 (T): CA 67.449 67.449 65.362 2.087 RESID 54 (T): CB 68.226 68.226 68.920 -0.694 RESID 54 (T): H 7.688 7.688 7.595 0.093 RESID 55 (L): N 119.491 119.491 123.513 -4.022 RESID 55 (L): HA 3.802 3.802 4.091 -0.289 RESID 55 (L): C 179.660 179.660 178.862 0.798 RESID 55 (L): CA 57.851 57.851 57.613 0.238 RESID 55 (L): CB 43.007 43.007 41.362 1.645 RESID 55 (L): H 8.104 8.104 8.631 -0.527 RESID 56 (K): N 119.317 119.317 118.035 1.282 RESID 56 (K): HA 3.969 3.969 4.025 -0.056 RESID 56 (K): C 179.227 179.227 179.124 0.103 RESID 56 (K): CA 59.776 59.776 58.560 1.216 RESID 56 (K): CB 32.222 32.222 32.074 0.148 RESID 56 (K): H 8.333 8.333 7.968 0.365 RESID 57 (K): N 120.188 120.188 119.141 1.047 RESID 57 (K): HA 4.162 4.162 3.987 0.175 RESID 57 (K): C 178.128 178.128 178.205 -0.077 RESID 57 (K): CA 59.083 59.083 59.119 -0.036 RESID 57 (K): CB 32.452 32.452 31.733 0.719 RESID 57 (K): H 7.646 7.646 7.601 0.045 RESID 58 (T): N 106.563 106.563 108.486 -1.923 RESID 58 (T): HA 4.277 4.277 4.369 -0.092 RESID 58 (T): C 175.933 175.933 175.807 0.126 RESID 58 (T): CA 63.742 63.742 62.855 0.887 RESID 58 (T): CB 71.108 71.108 70.076 1.032 RESID 58 (T): H 7.483 7.483 7.698 -0.215 RESID 59 (G): N 108.569 108.569 110.570 -2.001 RESID 59 (G): C 173.171 173.171 173.744 -0.573 RESID 59 (G): CA 44.991 44.991 44.704 0.287 RESID 59 (G): H 7.774 7.774 8.009 -0.235 RESID 60 (A): N 122.420 122.420 123.744 -1.324 RESID 60 (A): HA 4.506 4.506 4.462 0.044 RESID 60 (A): C 177.155 177.155 177.026 0.129 RESID 60 (A): CA 51.055 51.055 51.892 -0.837 RESID 60 (A): CB 20.308 20.308 19.880 0.428 RESID 60 (A): H 7.524 7.524 7.387 0.137 RESID 61 (T): N 117.690 117.690 117.818 -0.128 RESID 61 (T): HA 4.321 4.321 4.385 -0.064 RESID 61 (T): C 174.635 174.635 173.791 0.844 RESID 61 (T): CA 63.922 63.922 63.266 0.656 RESID 61 (T): CB 68.904 68.904 69.129 -0.225 RESID 61 (T): H 8.491 8.491 8.294 0.197 RESID 62 (V): N 129.030 129.030 120.492 8.538 RESID 62 (V): HA 5.314 5.314 4.880 0.434 RESID 62 (V): C 174.947 174.947 175.510 -0.563 RESID 62 (V): CA 60.315 60.315 60.376 -0.061 RESID 62 (V): CB 35.664 35.664 34.495 1.169 RESID 62 (V): H 8.709 8.709 8.212 0.497 RESID 63 (S): N 119.588 119.588 118.507 1.081 RESID 63 (S): HA 4.865 4.865 4.698 0.167 RESID 63 (S): C 173.019 173.019 172.557 0.462 RESID 63 (S): CA 57.347 57.347 57.522 -0.174 RESID 63 (S): CB 65.605 65.605 65.402 0.203 RESID 63 (S): H 8.988 8.988 8.141 0.847 RESID 64 (Y): N 125.400 125.400 128.379 -2.979 RESID 64 (Y): HA 4.579 4.579 3.250 1.329 RESID 64 (Y): C 175.523 175.523 174.247 1.276 RESID 64 (Y): CA 57.454 57.454 58.153 -0.699 RESID 64 (Y): CB 39.022 39.022 38.114 0.909 RESID 64 (Y): H 9.391 9.391 8.835 0.556 RESID 65 (L): N 128.500 128.500 127.667 0.833 RESID 65 (L): HA 4.319 4.319 4.284 0.035 RESID 65 (L): C 176.473 176.473 176.616 -0.143 RESID 65 (L): CA 54.677 54.677 54.834 -0.157 RESID 65 (L): CB 42.058 42.058 42.588 -0.530 RESID 65 (L): H 8.304 8.304 7.975 0.329 RESID 66 (G): N 105.737 105.737 104.270 1.467 RESID 66 (G): C 171.330 171.330 172.243 -0.913 RESID 66 (G): CA 45.036 45.036 44.894 0.142 RESID 66 (G): H 5.977 5.977 7.181 -1.204 RESID 67 (L): N 120.133 120.133 118.833 1.300 RESID 67 (L): HA 4.782 4.782 5.560 -0.778 RESID 67 (L): C 177.339 177.339 175.772 1.567 RESID 67 (L): CA 54.376 54.376 53.472 0.904 RESID 67 (L): CB 43.881 43.881 45.197 -1.316 RESID 67 (L): H 7.947 7.947 8.097 -0.150 N HA C CA CB H RESID 3 (K): -0.777 0.840 -0.597 -0.887 0.552 -0.094 RESID 4 (H): 1.433 -0.429 0.188 2.426 3.399 0.486 RESID 5 (E): -0.026 0.520 -0.271 0.287 0.402 0.682 RESID 6 (F): -4.840 -0.036 0.797 -0.153 -1.339 0.855 RESID 7 (S): -1.103 0.513 2.045 -1.098 -0.195 1.132 RESID 8 (V): -0.374 -0.219 0.083 1.020 0.157 -0.261 RESID 9 (D): -5.137 -0.133 -0.694 0.175 -1.528 0.110 RESID 10 (M): 1.571 0.249 -0.595 -1.890 2.087 -0.670 RESID 11 (T): -2.676 -0.194 -0.329 0.079 -0.255 0.138 RESID 12 (C): -3.713 0.111 -2.244 -1.087 1.803 -0.193 RESID 13 (G): -0.612 ----- -0.724 -1.173 ----- 0.365 RESID 14 (G): 1.705 ----- -0.173 -0.859 ----- 0.226 RESID 15 (C): 0.882 -0.125 0.178 0.995 1.261 -0.545 RESID 16 (A): -1.121 -0.090 0.739 0.632 0.026 -0.429 RESID 17 (E): 0.284 -0.021 -0.672 0.206 -0.027 0.643 RESID 18 (A): 0.827 -0.061 0.085 0.415 0.069 0.505 RESID 19 (V): -0.649 -0.283 -1.217 0.410 0.003 0.112 RESID 20 (S): -1.614 -0.004 -0.774 0.325 -0.429 0.049 RESID 21 (R): -0.669 -0.042 1.570 1.286 0.289 0.813 RESID 22 (V): -7.064 0.246 1.709 0.005 -0.100 0.442 RESID 23 (L): -0.261 0.085 0.932 -0.699 -0.552 -0.059 RESID 24 (N): 2.063 0.351 1.630 0.153 -0.282 0.790 RESID 25 (K): -0.662 -0.003 -0.608 -0.279 -0.330 -0.103 RESID 26 (L): 1.658 -0.089 0.472 1.099 0.292 -0.363 RESID 27 (G): -0.353 ----- -1.422 -0.894 ----- -0.553 RESID 28 (G): -2.013 ----- 1.868 1.629 ----- 0.545 RESID 29 (V): -3.614 0.509 -0.731 0.264 2.261 0.645 RESID 30 (K): 2.969 0.361 -0.034 -1.855 1.837 -0.174 RESID 31 (Y): 2.503 0.617 -1.418 -0.431 1.359 0.258 RESID 32 (D): -1.372 0.355 0.548 -0.429 0.665 0.284 RESID 33 (I): 2.639 0.083 -1.046 1.247 0.472 0.604 RESID 34 (D): 0.119 0.012 -0.483 -1.552 -0.708 0.821 RESID 35 (L): -1.560 0.033 ----- 1.037 -0.012 0.079 RESID 36 (P): ----- 0.039 0.507 0.937 0.162 ----- RESID 37 (N): -2.442 0.026 -1.082 -0.187 -1.272 -0.429 RESID 38 (K): 3.361 -0.034 0.330 0.879 -0.136 0.304 RESID 39 (K): 0.481 0.965 0.606 -0.014 0.258 0.693 RESID 40 (V): 0.570 0.107 -0.723 0.314 1.493 1.034 RESID 41 (C): 0.805 0.537 1.051 0.917 1.542 0.336 RESID 42 (I): 3.162 0.179 0.363 1.802 0.464 1.079 RESID 43 (E): 0.387 1.073 1.992 -0.201 0.408 1.121 RESID 44 (S): -1.728 0.074 -1.025 2.879 0.480 1.111 RESID 45 (E): 0.213 0.335 -0.090 -2.357 -0.014 0.209 RESID 46 (H): 1.004 0.047 0.799 -0.628 0.801 0.142 RESID 47 (S): 2.625 0.631 0.837 -0.648 3.202 0.720 RESID 48 (M): 0.581 -0.730 3.508 3.280 -0.630 0.521 RESID 49 (D): -1.355 -0.205 2.769 2.595 0.363 0.291 RESID 50 (T): 2.926 0.107 0.887 1.161 -0.280 -0.144 RESID 51 (L): 3.531 -0.536 -2.062 0.839 2.376 0.208 RESID 52 (L): 3.903 -0.381 -0.754 0.768 2.282 1.334 RESID 53 (A): -1.741 -0.095 1.294 0.016 -0.127 0.152 RESID 54 (T): 0.967 -0.366 -1.383 2.087 -0.694 0.093 RESID 55 (L): -4.022 -0.289 0.798 0.238 1.645 -0.527 RESID 56 (K): 1.282 -0.056 0.103 1.216 0.148 0.365 RESID 57 (K): 1.047 0.175 -0.077 -0.036 0.719 0.045 RESID 58 (T): -1.923 -0.092 0.126 0.887 1.032 -0.215 RESID 59 (G): -2.001 ----- -0.573 0.287 ----- -0.235 RESID 60 (A): -1.324 0.044 0.129 -0.837 0.428 0.137 RESID 61 (T): -0.128 -0.064 0.844 0.656 -0.225 0.197 RESID 62 (V): 8.538 0.434 -0.563 -0.061 1.169 0.497 RESID 63 (S): 1.081 0.167 0.462 -0.174 0.203 0.847 RESID 64 (Y): -2.979 1.329 1.276 -0.699 0.909 0.556 RESID 65 (L): 0.833 0.035 -0.143 -0.157 -0.530 0.329 RESID 66 (G): 1.467 ----- -0.913 0.142 ----- -1.204 RESID 67 (L): 1.300 -0.778 1.567 0.904 -1.316 -0.150 DATA CS_STAT_INFO N RMS: 2.455 ppm Count: 64 Average Difference: 0.018 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 70 Average Difference: -0.112 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 65 Average Difference: -0.130 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 66 Average Difference: -0.271 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 60 Average Difference: -0.443 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 64 Average Difference: -0.259 +/- 0.505 ppm