For BMRB entry 19718: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.076 0.164 RESID 2 (E): C 173.400 173.400 176.425 -3.025 RESID 2 (E): CA 53.400 53.400 56.606 -3.207 RESID 2 (E): CB 27.000 27.000 29.641 -2.641 RESID 3 (E): N 121.200 121.200 118.683 2.517 RESID 3 (E): HA 4.380 4.380 4.013 0.367 RESID 3 (E): C 173.000 173.000 175.013 -2.013 RESID 3 (E): CA 54.400 54.400 56.859 -2.459 RESID 3 (E): CB 27.400 27.400 29.687 -2.287 RESID 3 (E): H 8.510 8.510 8.124 0.386 RESID 4 (L): N 122.400 122.400 120.264 2.136 RESID 4 (L): HA 4.550 4.550 4.973 -0.423 RESID 4 (L): C 172.900 172.900 175.308 -2.408 RESID 4 (L): CA 50.400 50.400 53.353 -2.953 RESID 4 (L): CB 41.700 41.700 46.487 -4.787 RESID 4 (L): H 8.460 8.460 8.333 0.127 RESID 5 (K): N 119.300 119.300 118.636 0.664 RESID 5 (K): HA 5.420 5.420 5.222 0.198 RESID 5 (K): C 172.400 172.400 174.240 -1.840 RESID 5 (K): CA 52.300 52.300 54.883 -2.583 RESID 5 (K): CB 33.000 33.000 36.799 -3.799 RESID 5 (K): H 8.570 8.570 8.155 0.415 RESID 6 (I): N 116.900 116.900 121.299 -4.399 RESID 6 (I): HA 4.110 4.110 4.491 -0.381 RESID 6 (I): C 169.800 169.800 173.253 -3.453 RESID 6 (I): CA 55.500 55.500 59.507 -4.007 RESID 6 (I): CB 38.000 38.000 41.058 -3.058 RESID 6 (I): H 8.160 8.160 8.806 -0.646 RESID 7 (T): N 123.000 123.000 125.465 -2.465 RESID 7 (T): HA 5.220 5.220 5.125 0.095 RESID 7 (T): C 169.900 169.900 173.474 -3.574 RESID 7 (T): CA 58.400 58.400 61.019 -2.619 RESID 7 (T): CB 68.700 68.700 69.784 -1.084 RESID 7 (T): H 8.520 8.520 8.353 0.167 RESID 8 (F): N 124.000 124.000 124.815 -0.815 RESID 8 (F): HA 5.150 5.150 5.438 -0.288 RESID 8 (F): C 172.300 172.300 175.475 -3.175 RESID 8 (F): CA 53.600 53.600 55.127 -1.527 RESID 8 (F): CB 40.100 40.100 40.986 -0.886 RESID 8 (F): H 9.290 9.290 9.342 -0.052 RESID 9 (I): N 122.700 122.700 122.826 -0.126 RESID 9 (I): HA 4.580 4.580 4.650 -0.070 RESID 9 (I): C 173.600 173.600 176.517 -2.917 RESID 9 (I): CA 58.200 58.200 61.289 -3.089 RESID 9 (I): CB 34.500 34.500 37.795 -3.295 RESID 9 (I): H 9.170 9.170 8.706 0.464 RESID 10 (L): N 126.700 126.700 127.671 -0.971 RESID 10 (L): HA 4.320 4.320 4.310 0.010 RESID 10 (L): C 176.500 176.500 178.634 -2.134 RESID 10 (L): CA 52.200 52.200 55.450 -3.250 RESID 10 (L): CB 37.500 37.500 42.184 -4.684 RESID 10 (L): H 9.100 9.100 9.032 0.068 RESID 11 (K): N 118.900 118.900 120.217 -1.317 RESID 11 (K): HA 3.960 3.960 4.109 -0.148 RESID 11 (K): C 174.100 174.100 177.110 -3.010 RESID 11 (K): CA 57.400 57.400 58.342 -0.942 RESID 11 (K): CB 28.900 28.900 32.063 -3.163 RESID 11 (K): H 8.520 8.520 8.764 -0.244 RESID 12 (D): N 114.400 114.400 118.009 -3.609 RESID 12 (D): HA 4.520 4.520 4.690 -0.170 RESID 12 (D): C 174.500 174.500 177.041 -2.541 RESID 12 (D): CA 50.400 50.400 53.009 -2.609 RESID 12 (D): CB 37.200 37.200 40.490 -3.290 RESID 12 (D): H 7.690 7.690 7.948 -0.258 RESID 13 (G): N 109.200 109.200 107.900 1.300 RESID 13 (G): C 171.600 171.600 174.589 -2.989 RESID 13 (G): CA 42.400 42.400 45.462 -3.062 RESID 13 (G): H 8.100 8.100 7.770 0.330 RESID 14 (S): N 118.000 118.000 115.887 2.113 RESID 14 (S): HA 4.280 4.280 4.388 -0.108 RESID 14 (S): C 169.000 169.000 173.694 -4.694 RESID 14 (S): CA 56.500 56.500 58.599 -2.099 RESID 14 (S): CB 61.000 61.000 63.742 -2.742 RESID 14 (S): H 8.110 8.110 7.851 0.259 RESID 15 (Q): N 116.300 116.300 120.647 -4.347 RESID 15 (Q): HA 5.660 5.660 5.205 0.455 RESID 15 (Q): C 173.500 173.500 175.940 -2.440 RESID 15 (Q): CA 51.700 51.700 54.987 -3.287 RESID 15 (Q): CB 29.000 29.000 30.927 -1.927 RESID 15 (Q): H 8.330 8.330 8.553 -0.223 RESID 16 (K): N 122.500 122.500 126.267 -3.767 RESID 16 (K): HA 4.330 4.330 4.726 -0.396 RESID 16 (K): C 171.300 171.300 174.684 -3.384 RESID 16 (K): CA 51.900 51.900 55.058 -3.158 RESID 16 (K): CB 34.000 34.000 36.070 -2.070 RESID 16 (K): H 8.780 8.780 8.903 -0.123 RESID 17 (T): N 120.000 120.000 120.648 -0.648 RESID 17 (T): HA 5.220 5.220 4.926 0.294 RESID 17 (T): C 170.500 170.500 173.492 -2.992 RESID 17 (T): CA 58.700 58.700 62.075 -3.375 RESID 17 (T): CB 67.900 67.900 69.700 -1.800 RESID 17 (T): H 8.160 8.160 8.647 -0.487 RESID 18 (Y): N 125.600 125.600 126.238 -0.638 RESID 18 (Y): HA 4.840 4.840 4.747 0.093 RESID 18 (Y): CA 53.000 53.000 55.018 -2.018 RESID 18 (Y): CB 39.100 39.100 41.569 -2.469 RESID 18 (Y): H 9.020 9.020 9.197 -0.177 RESID 19 (E): C 174.200 174.200 175.912 -1.712 RESID 19 (E): CA 52.900 52.900 56.559 -3.659 RESID 19 (E): CB 27.300 27.300 29.769 -2.469 RESID 20 (V): N 119.000 119.000 119.833 -0.833 RESID 20 (V): HA 4.840 4.840 4.591 0.249 RESID 20 (V): C 171.200 171.200 174.659 -3.459 RESID 20 (V): CA 56.600 56.600 59.679 -3.079 RESID 20 (V): CB 32.700 32.700 35.702 -3.002 RESID 20 (V): H 9.160 9.160 7.948 1.212 RESID 21 (C): N 117.500 117.500 119.760 -2.260 RESID 21 (C): HA 4.760 4.760 4.661 0.099 RESID 21 (C): C 171.400 171.400 174.886 -3.486 RESID 21 (C): CA 54.900 54.900 57.400 -2.500 RESID 21 (C): CB 27.200 27.200 29.419 -2.219 RESID 21 (C): H 8.720 8.720 8.713 0.007 RESID 22 (E): N 120.900 120.900 122.818 -1.918 RESID 22 (E): HA 3.410 3.410 3.995 -0.585 RESID 22 (E): C 174.300 174.300 177.115 -2.815 RESID 22 (E): CA 55.100 55.100 58.180 -3.080 RESID 22 (E): CB 26.800 26.800 29.722 -2.922 RESID 22 (E): H 8.540 8.540 8.703 -0.163 RESID 23 (G): N 112.400 112.400 114.746 -2.346 RESID 23 (G): C 171.000 171.000 174.446 -3.446 RESID 23 (G): CA 42.400 42.400 45.087 -2.687 RESID 23 (G): H 8.720 8.720 8.947 -0.227 RESID 24 (E): N 119.600 119.600 121.597 -1.997 RESID 24 (E): HA 4.330 4.330 4.438 -0.108 RESID 24 (E): C 174.400 174.400 176.180 -1.780 RESID 24 (E): CA 54.100 54.100 56.660 -2.559 RESID 24 (E): CB 28.100 28.100 30.302 -2.202 RESID 24 (E): H 7.060 7.060 7.723 -0.663 RESID 25 (T): N 113.600 113.600 115.867 -2.267 RESID 25 (T): HA 5.510 5.510 4.846 0.664 RESID 25 (T): C 173.100 173.100 175.304 -2.204 RESID 25 (T): CA 57.000 57.000 61.100 -4.100 RESID 25 (T): CB 68.700 68.700 71.061 -2.361 RESID 25 (T): H 9.080 9.080 8.458 0.622 RESID 26 (I): N 120.300 120.300 122.589 -2.289 RESID 26 (I): HA 3.630 3.630 3.956 -0.326 RESID 26 (I): C 174.700 174.700 177.724 -3.024 RESID 26 (I): CA 63.700 63.700 65.520 -1.821 RESID 26 (I): CB 33.000 33.000 38.195 -5.195 RESID 26 (I): H 7.860 7.860 8.255 -0.395 RESID 27 (L): N 117.600 117.600 120.768 -3.168 RESID 27 (L): HA 3.750 3.750 4.025 -0.275 RESID 27 (L): C 174.000 174.000 178.507 -4.507 RESID 27 (L): CA 54.900 54.900 57.613 -2.713 RESID 27 (L): CB 39.300 39.300 40.842 -1.542 RESID 27 (L): H 6.580 6.580 8.094 -1.514 RESID 28 (D): N 120.000 120.000 120.476 -0.476 RESID 28 (D): HA 4.250 4.250 4.373 -0.123 RESID 28 (D): C 177.900 177.900 178.619 -0.719 RESID 28 (D): CA 55.000 55.000 58.586 -3.586 RESID 28 (D): CB 36.900 36.900 40.653 -3.752 RESID 28 (D): H 7.880 7.880 8.044 -0.164 RESID 29 (I): N 122.100 122.100 119.622 2.478 RESID 29 (I): HA 3.740 3.740 3.865 -0.125 RESID 29 (I): C 175.700 175.700 177.923 -2.223 RESID 29 (I): CA 62.100 62.100 65.210 -3.110 RESID 29 (I): CB 36.500 36.500 38.046 -1.546 RESID 29 (I): H 8.340 8.340 8.145 0.195 RESID 30 (A): N 124.100 124.100 123.148 0.952 RESID 30 (A): HA 3.340 3.340 3.603 -0.263 RESID 30 (A): C 177.600 177.600 179.611 -2.011 RESID 30 (A): CA 52.800 52.800 55.522 -2.722 RESID 30 (A): CB 16.800 16.800 18.089 -1.289 RESID 30 (A): H 8.430 8.430 8.362 0.068 RESID 31 (Q): N 116.000 116.000 115.795 0.205 RESID 31 (Q): HA 4.160 4.160 4.282 -0.122 RESID 31 (Q): C 178.100 178.100 179.086 -0.986 RESID 31 (Q): CA 56.700 56.700 57.833 -1.133 RESID 31 (Q): CB 25.200 25.200 29.003 -3.803 RESID 31 (Q): H 8.760 8.760 8.505 0.255 RESID 32 (G): N 108.700 108.700 108.363 0.337 RESID 32 (G): C 171.700 171.700 175.203 -3.503 RESID 32 (G): CA 43.200 43.200 46.620 -3.420 RESID 32 (G): H 8.220 8.220 7.903 0.317 RESID 33 (H): N 115.000 115.000 119.320 -4.320 RESID 33 (H): HA 4.430 4.430 4.674 -0.244 RESID 33 (H): C 169.800 169.800 174.520 -4.720 RESID 33 (H): CA 53.400 53.400 56.684 -3.284 RESID 33 (H): CB 25.500 25.500 30.862 -5.362 RESID 33 (H): H 6.980 6.980 7.971 -0.991 RESID 34 (N): N 113.700 113.700 117.729 -4.029 RESID 34 (N): HA 4.330 4.330 4.388 -0.058 RESID 34 (N): C 172.000 172.000 175.333 -3.333 RESID 34 (N): CA 52.100 52.100 54.135 -2.035 RESID 34 (N): CB 34.000 34.000 36.878 -2.878 RESID 34 (N): H 7.700 7.700 7.548 0.152 RESID 35 (L): N 115.600 115.600 119.095 -3.495 RESID 35 (L): HA 4.250 4.250 4.161 0.089 RESID 35 (L): C 174.900 174.900 177.059 -2.159 RESID 35 (L): CA 51.300 51.300 55.577 -4.277 RESID 35 (L): CB 39.200 39.200 42.468 -3.268 RESID 35 (L): H 7.980 7.980 7.871 0.109 RESID 36 (D): N 120.100 120.100 121.883 -1.783 RESID 36 (D): HA 4.430 4.430 4.578 -0.148 RESID 36 (D): C 171.100 171.100 174.858 -3.758 RESID 36 (D): CA 51.000 51.000 54.836 -3.836 RESID 36 (D): CB 36.200 36.200 39.847 -3.647 RESID 36 (D): H 8.610 8.610 8.512 0.098 RESID 37 (M): N 123.900 123.900 120.374 3.526 RESID 37 (M): HA 4.280 4.280 4.913 -0.633 RESID 37 (M): C 171.200 171.200 173.977 -2.777 RESID 37 (M): CA 52.800 52.800 54.869 -2.069 RESID 37 (M): CB 33.000 33.000 35.733 -2.733 RESID 37 (M): H 7.670 7.670 7.591 0.079 RESID 38 (E): N 128.600 128.600 119.231 9.369 RESID 38 (E): HA 4.290 4.290 4.645 -0.355 RESID 38 (E): CA 53.200 53.200 55.809 -2.608 RESID 38 (E): CB 29.400 29.400 31.329 -1.929 RESID 38 (E): H 9.060 9.060 8.665 0.395 RESID 51 (H): C 170.700 170.700 174.254 -3.554 RESID 51 (H): CA 52.800 52.800 54.129 -1.329 RESID 51 (H): CB 27.700 27.700 28.531 -0.831 RESID 53 (I): N 122.200 122.200 120.661 1.539 RESID 53 (I): HA 4.010 4.010 4.876 -0.866 RESID 53 (I): C 174.400 174.400 173.378 1.022 RESID 53 (I): CA 58.700 58.700 58.799 -0.099 RESID 53 (I): CB 36.300 36.300 42.308 -6.008 RESID 53 (I): H 8.800 8.800 8.186 0.614 RESID 54 (V): N 130.200 130.200 126.256 3.944 RESID 54 (V): HA 3.870 3.870 4.715 -0.845 RESID 54 (V): C 172.500 172.500 174.718 -2.218 RESID 54 (V): CA 60.900 60.900 59.648 1.252 RESID 54 (V): CB 29.600 29.600 35.153 -5.553 RESID 54 (V): H 8.380 8.380 8.905 -0.525 RESID 55 (D): N 129.100 129.100 127.247 1.853 RESID 55 (D): HA 4.590 4.590 4.699 -0.109 RESID 55 (D): CA 50.700 50.700 53.489 -2.789 RESID 55 (D): CB 40.500 40.500 41.955 -1.455 RESID 55 (D): H 8.160 8.160 8.173 -0.013 RESID 56 (P): HA 4.170 4.170 4.280 -0.110 RESID 56 (P): C 174.900 174.900 177.554 -2.654 RESID 56 (P): CA 63.000 63.000 64.917 -1.917 RESID 56 (P): CB 29.400 29.400 31.786 -2.386 RESID 57 (D): N 117.100 117.100 118.022 -0.922 RESID 57 (D): HA 4.370 4.370 4.373 -0.003 RESID 57 (D): C 174.100 174.100 178.039 -3.939 RESID 57 (D): CA 53.700 53.700 56.994 -3.294 RESID 57 (D): CB 36.800 36.800 40.951 -4.151 RESID 57 (D): H 9.110 9.110 8.864 0.246 RESID 58 (Y): N 115.800 115.800 117.176 -1.376 RESID 58 (Y): HA 4.360 4.360 4.509 -0.149 RESID 58 (Y): C 173.200 173.200 177.559 -4.359 RESID 58 (Y): CA 56.700 56.700 58.971 -2.271 RESID 58 (Y): CB 38.900 38.900 38.792 0.108 RESID 58 (Y): H 8.190 8.190 7.819 0.371 RESID 59 (Y): N 120.100 120.100 120.914 -0.814 RESID 59 (Y): HA 3.780 3.780 4.246 -0.466 RESID 59 (Y): CA 60.100 60.100 59.856 0.244 RESID 59 (Y): CB 36.400 36.400 38.668 -2.268 RESID 59 (Y): H 7.420 7.420 8.308 -0.888 RESID 60 (D): N 115.200 115.200 119.018 -3.818 RESID 60 (D): HA 4.360 4.360 4.467 -0.107 RESID 60 (D): C 173.100 173.100 176.271 -3.171 RESID 60 (D): CA 53.400 53.400 55.894 -2.494 RESID 60 (D): CB 37.500 37.500 40.419 -2.919 RESID 60 (D): H 8.440 8.440 8.160 0.280 RESID 61 (A): N 120.200 120.200 120.593 -0.393 RESID 61 (A): HA 4.180 4.180 4.402 -0.222 RESID 61 (A): C 175.000 175.000 177.138 -2.138 RESID 61 (A): CA 49.300 49.300 52.241 -2.941 RESID 61 (A): CB 16.200 16.200 19.810 -3.610 RESID 61 (A): H 7.300 7.300 7.864 -0.564 RESID 62 (L): N 118.000 118.000 121.964 -3.964 RESID 62 (L): HA 4.290 4.290 4.659 -0.369 RESID 62 (L): CA 50.100 50.100 52.806 -2.706 RESID 62 (L): CB 38.700 38.700 41.932 -3.232 RESID 62 (L): H 6.680 6.680 7.626 -0.946 RESID 63 (P): HA 4.320 4.320 4.495 -0.175 RESID 63 (P): C 173.500 173.500 175.651 -2.151 RESID 63 (P): CA 59.700 59.700 62.140 -2.440 RESID 63 (P): CB 28.500 28.500 32.513 -4.013 RESID 64 (E): N 124.500 124.500 119.010 5.490 RESID 64 (E): HA 4.180 4.180 4.596 -0.416 RESID 64 (E): CA 52.500 52.500 54.108 -1.608 RESID 64 (E): CB 25.800 25.800 30.465 -4.665 RESID 64 (E): H 8.590 8.590 8.365 0.225 RESID 65 (P): HA 4.170 4.170 4.514 -0.344 RESID 65 (P): C 174.900 174.900 176.450 -1.550 RESID 65 (P): CA 63.000 63.000 62.198 0.802 RESID 65 (P): CB 28.500 28.500 32.897 -4.397 RESID 66 (E): N 123.300 123.300 119.516 3.784 RESID 66 (E): HA 4.330 4.330 4.115 0.215 RESID 66 (E): C 174.200 174.200 177.396 -3.196 RESID 66 (E): CA 52.500 52.500 56.657 -4.157 RESID 66 (E): CB 27.400 27.400 30.565 -3.165 RESID 66 (E): H 9.080 9.080 8.586 0.494 RESID 67 (D): N 120.100 120.100 122.005 -1.905 RESID 67 (D): HA 4.240 4.240 4.571 -0.331 RESID 67 (D): C 174.900 174.900 177.034 -2.134 RESID 67 (D): CA 55.400 55.400 56.564 -1.164 RESID 67 (D): CB 37.800 37.800 40.804 -3.004 RESID 67 (D): H 8.690 8.690 8.598 0.092 RESID 68 (D): N 116.800 116.800 115.924 0.876 RESID 68 (D): HA 4.240 4.240 4.535 -0.295 RESID 68 (D): C 175.500 175.500 177.425 -1.925 RESID 68 (D): CA 54.300 54.300 55.825 -1.525 RESID 68 (D): CB 36.100 36.100 41.044 -4.944 RESID 68 (D): H 8.400 8.400 8.335 0.065 RESID 69 (E): N 123.600 123.600 119.692 3.908 RESID 69 (E): HA 4.150 4.150 4.100 0.050 RESID 69 (E): C 175.200 175.200 178.538 -3.338 RESID 69 (E): CA 56.200 56.200 58.952 -2.752 RESID 69 (E): CB 26.000 26.000 30.112 -4.112 RESID 69 (E): H 7.530 7.530 7.862 -0.332 RESID 70 (N): N 119.100 119.100 118.044 1.056 RESID 70 (N): HA 4.360 4.360 4.472 -0.112 RESID 70 (N): C 175.200 175.200 176.923 -1.723 RESID 70 (N): CA 53.700 53.700 55.358 -1.658 RESID 70 (N): CB 34.800 34.800 37.658 -2.858 RESID 70 (N): H 7.960 7.960 8.635 -0.675 RESID 71 (D): N 118.400 118.400 120.100 -1.700 RESID 71 (D): HA 4.250 4.250 4.434 -0.184 RESID 71 (D): C 176.000 176.000 177.635 -1.635 RESID 71 (D): CA 54.600 54.600 56.825 -2.224 RESID 71 (D): CB 37.500 37.500 40.754 -3.254 RESID 71 (D): H 8.250 8.250 8.332 -0.082 RESID 72 (M): N 117.300 117.300 115.825 1.475 RESID 72 (M): HA 4.370 4.370 4.267 0.103 RESID 72 (M): C 177.800 177.800 177.307 0.493 RESID 72 (M): CA 53.700 53.700 56.723 -3.023 RESID 72 (M): CB 32.400 32.400 31.921 0.479 RESID 72 (M): H 7.240 7.240 7.721 -0.481 RESID 73 (L): N 123.000 123.000 118.377 4.623 RESID 73 (L): HA 3.760 3.760 4.224 -0.464 RESID 73 (L): C 175.700 175.700 179.170 -3.470 RESID 73 (L): CA 54.900 54.900 57.052 -2.152 RESID 73 (L): CB 38.100 38.100 41.756 -3.656 RESID 73 (L): H 8.600 8.600 7.143 1.457 RESID 74 (D): N 118.500 118.500 119.273 -0.773 RESID 74 (D): HA 4.340 4.340 4.321 0.019 RESID 74 (D): C 174.700 174.700 177.836 -3.136 RESID 74 (D): CA 54.300 54.300 56.894 -2.594 RESID 74 (D): CB 38.200 38.200 40.835 -2.635 RESID 74 (D): H 7.250 7.250 7.676 -0.426 RESID 75 (L): N 116.300 116.300 116.835 -0.535 RESID 75 (L): HA 4.300 4.300 4.161 0.139 RESID 75 (L): C 174.500 174.500 176.699 -2.199 RESID 75 (L): CA 51.300 51.300 55.946 -4.646 RESID 75 (L): CB 39.600 39.600 41.522 -1.922 RESID 75 (L): H 7.000 7.000 7.362 -0.362 RESID 76 (A): N 124.600 124.600 119.521 5.079 RESID 76 (A): HA 4.100 4.100 4.518 -0.418 RESID 76 (A): C 174.200 174.200 175.901 -1.701 RESID 76 (A): CA 49.500 49.500 50.213 -0.713 RESID 76 (A): CB 15.200 15.200 20.835 -5.635 RESID 76 (A): H 7.590 7.590 7.595 -0.005 RESID 77 (Y): N 122.900 122.900 125.848 -2.948 RESID 77 (Y): HA 4.430 4.430 4.223 0.207 RESID 77 (Y): C 174.100 174.100 176.824 -2.724 RESID 77 (Y): CA 54.900 54.900 60.105 -5.205 RESID 77 (Y): CB 35.900 35.900 39.335 -3.435 RESID 77 (Y): H 8.150 8.150 8.387 -0.237 RESID 78 (G): N 112.900 112.900 114.985 -2.085 RESID 78 (G): C 171.800 171.800 173.557 -1.757 RESID 78 (G): CA 43.700 43.700 44.527 -0.827 RESID 78 (G): H 8.320 8.320 8.092 0.228 RESID 79 (L): N 119.300 119.300 118.354 0.946 RESID 79 (L): HA 3.790 3.790 4.262 -0.472 RESID 79 (L): C 174.000 174.000 176.396 -2.396 RESID 79 (L): CA 54.000 54.000 55.604 -1.604 RESID 79 (L): CB 39.900 39.900 42.648 -2.748 RESID 79 (L): H 7.120 7.120 7.960 -0.840 RESID 80 (T): N 118.500 118.500 119.861 -1.361 RESID 80 (T): HA 4.860 4.860 4.437 0.423 RESID 80 (T): C 173.300 173.300 174.523 -1.223 RESID 80 (T): CA 57.600 57.600 60.617 -3.017 RESID 80 (T): CB 71.000 71.000 70.868 0.132 RESID 80 (T): H 9.240 9.240 7.712 1.528 RESID 81 (E): N 118.000 118.000 121.137 -3.137 RESID 81 (E): HA 4.110 4.110 3.924 0.186 RESID 81 (E): C 173.900 173.900 175.876 -1.976 RESID 81 (E): CA 55.400 55.400 59.166 -3.766 RESID 81 (E): CB 26.700 26.700 29.594 -2.894 RESID 81 (E): H 9.020 9.020 8.802 0.218 RESID 82 (T): N 106.400 106.400 105.872 0.528 RESID 82 (T): HA 3.950 3.950 2.902 1.048 RESID 82 (T): C 171.700 171.700 173.975 -2.275 RESID 82 (T): CA 56.800 56.800 58.523 -1.724 RESID 82 (T): CB 63.800 63.800 68.023 -4.223 RESID 82 (T): H 7.630 7.630 7.266 0.364 RESID 83 (S): N 121.500 121.500 119.110 2.390 RESID 83 (S): HA 5.080 5.080 4.404 0.676 RESID 83 (S): C 170.900 170.900 174.421 -3.521 RESID 83 (S): CA 59.000 59.000 59.889 -0.889 RESID 83 (S): CB 61.700 61.700 63.707 -2.007 RESID 83 (S): H 6.930 6.930 7.843 -0.913 RESID 84 (R): N 119.300 119.300 122.477 -3.177 RESID 84 (R): HA 4.870 4.870 4.811 0.059 RESID 84 (R): C 172.400 172.400 174.099 -1.699 RESID 84 (R): CA 49.300 49.300 53.477 -4.177 RESID 84 (R): CB 32.400 32.400 34.681 -2.281 RESID 84 (R): H 9.280 9.280 8.933 0.347 RESID 88 (Q): HA 4.430 4.430 4.493 -0.063 RESID 88 (Q): C 172.500 172.500 175.437 -2.937 RESID 88 (Q): CA 51.000 51.000 55.605 -4.606 RESID 88 (Q): CB 27.000 27.000 31.335 -4.335 RESID 90 (K): N 123.700 123.700 123.693 0.007 RESID 90 (K): HA 4.450 4.450 4.926 -0.476 RESID 90 (K): C 173.500 173.500 175.729 -2.229 RESID 90 (K): CA 51.500 51.500 53.865 -2.365 RESID 90 (K): CB 31.900 31.900 34.785 -2.885 RESID 90 (K): H 8.330 8.330 8.233 0.097 RESID 91 (M): N 118.200 118.200 120.200 -2.000 RESID 91 (M): HA 4.330 4.330 4.589 -0.259 RESID 91 (M): C 174.300 174.300 175.916 -1.616 RESID 91 (M): CA 51.800 51.800 55.175 -3.376 RESID 91 (M): CB 27.200 27.200 31.377 -4.177 RESID 91 (M): H 8.620 8.620 8.549 0.071 RESID 92 (S): N 117.000 117.000 117.996 -0.996 RESID 92 (S): HA 4.610 4.610 4.918 -0.308 RESID 92 (S): C 171.300 171.300 175.488 -4.188 RESID 92 (S): CA 54.000 54.000 56.804 -2.804 RESID 92 (S): CB 63.700 63.700 66.554 -2.854 RESID 92 (S): H 6.970 6.970 8.141 -1.171 RESID 93 (K): N 121.700 121.700 120.446 1.254 RESID 93 (K): HA 3.970 3.970 4.076 -0.106 RESID 93 (K): C 175.200 175.200 177.869 -2.669 RESID 93 (K): CA 56.700 56.700 59.320 -2.620 RESID 93 (K): CB 29.100 29.100 32.116 -3.016 RESID 93 (K): H 9.260 9.260 8.830 0.430 RESID 94 (D): N 116.700 116.700 118.762 -2.062 RESID 94 (D): HA 4.360 4.360 4.633 -0.273 RESID 94 (D): C 174.300 174.300 177.568 -3.268 RESID 94 (D): CA 53.700 53.700 54.750 -1.050 RESID 94 (D): CB 37.900 37.900 40.903 -3.003 RESID 94 (D): H 8.020 8.020 7.787 0.233 RESID 95 (I): N 109.000 109.000 112.929 -3.929 RESID 95 (I): HA 4.660 4.660 4.422 0.238 RESID 95 (I): C 170.600 170.600 175.524 -4.924 RESID 95 (I): CA 57.300 57.300 61.013 -3.713 RESID 95 (I): CB 35.200 35.200 38.519 -3.319 RESID 95 (I): H 7.240 7.240 7.640 -0.400 RESID 96 (D): N 119.800 119.800 122.378 -2.578 RESID 96 (D): HA 4.180 4.180 4.486 -0.306 RESID 96 (D): C 174.900 174.900 176.619 -1.719 RESID 96 (D): CA 53.700 53.700 54.547 -0.848 RESID 96 (D): CB 39.000 39.000 39.493 -0.493 RESID 96 (D): H 6.950 6.950 7.793 -0.843 RESID 97 (G): N 118.500 118.500 113.415 5.085 RESID 97 (G): C 170.500 170.500 174.100 -3.600 RESID 97 (G): CA 42.300 42.300 44.309 -2.009 RESID 97 (G): H 9.210 9.210 8.349 0.861 RESID 98 (I): N 121.300 121.300 121.155 0.145 RESID 98 (I): HA 4.600 4.600 2.349 2.251 RESID 98 (I): CA 58.600 58.600 61.734 -3.134 RESID 98 (I): CB 34.700 34.700 38.632 -3.932 RESID 98 (I): H 7.660 7.660 7.869 -0.209 RESID 99 (R): HA 5.350 5.350 5.223 0.127 RESID 99 (R): C 172.200 172.200 175.150 -2.950 RESID 99 (R): CA 50.100 50.100 54.361 -4.261 RESID 99 (R): CB 30.500 30.500 33.410 -2.909 RESID 100 (V): N 114.900 114.900 116.566 -1.666 RESID 100 (V): HA 4.820 4.820 5.047 -0.227 RESID 100 (V): C 169.600 169.600 173.553 -3.953 RESID 100 (V): CA 55.200 55.200 59.491 -4.291 RESID 100 (V): CB 32.300 32.300 36.062 -3.762 RESID 100 (V): H 8.440 8.440 8.899 -0.459 RESID 101 (A): N 123.400 123.400 122.374 1.026 RESID 101 (A): HA 5.310 5.310 4.723 0.587 RESID 101 (A): C 174.400 174.400 175.429 -1.029 RESID 101 (A): CA 46.800 46.800 50.200 -3.400 RESID 101 (A): CB 18.800 18.800 21.214 -2.414 RESID 101 (A): H 9.040 9.040 8.913 0.127 RESID 102 (L): N 120.600 120.600 125.070 -4.470 RESID 102 (L): HA 4.570 4.570 5.074 -0.504 RESID 102 (L): CA 52.200 52.200 51.511 0.689 RESID 102 (L): CB 37.900 37.900 44.416 -6.516 RESID 102 (L): H 8.260 8.260 8.371 -0.111 RESID 112 (N): HA 4.580 4.580 4.842 -0.262 RESID 112 (N): C 171.900 171.900 174.169 -2.269 RESID 112 (N): CA 50.400 50.400 53.693 -3.293 RESID 112 (N): CB 36.700 36.700 40.501 -3.801 RESID 113 (D): N 120.300 120.300 118.488 1.812 RESID 113 (D): HA 4.440 4.440 4.727 -0.287 RESID 113 (D): C 173.000 173.000 175.195 -2.195 RESID 113 (D): CA 51.600 51.600 53.694 -2.094 RESID 113 (D): CB 38.100 38.100 42.779 -4.679 RESID 113 (D): H 8.040 8.040 7.785 0.255 RESID 114 (F): N 120.100 120.100 115.106 4.994 RESID 114 (F): HA 4.610 4.610 4.751 -0.141 RESID 114 (F): C 172.200 172.200 173.948 -1.748 RESID 114 (F): CA 54.900 54.900 58.085 -3.185 RESID 114 (F): CB 36.500 36.500 39.319 -2.819 RESID 114 (F): H 8.110 8.110 7.870 0.240 N HA C CA CB H RESID 3 (E): 2.517 0.367 -2.013 -2.459 -2.287 0.386 RESID 4 (L): 2.136 -0.423 -2.408 -2.953 -4.787 0.127 RESID 5 (K): 0.664 0.198 -1.840 -2.583 -3.799 0.415 RESID 6 (I): -4.399 -0.381 -3.453 -4.007 -3.058 -0.646 RESID 7 (T): -2.465 0.095 -3.574 -2.619 -1.084 0.167 RESID 8 (F): -0.815 -0.288 -3.175 -1.527 -0.886 -0.052 RESID 9 (I): -0.126 -0.070 -2.917 -3.089 -3.295 0.464 RESID 10 (L): -0.971 0.010 -2.134 -3.250 -4.684 0.068 RESID 11 (K): -1.317 -0.148 -3.010 -0.942 -3.163 -0.244 RESID 12 (D): -3.609 -0.170 -2.541 -2.609 -3.290 -0.258 RESID 13 (G): 1.300 ----- -2.989 -3.062 ----- 0.330 RESID 14 (S): 2.113 -0.108 -4.694 -2.099 -2.742 0.259 RESID 15 (Q): -4.347 0.455 -2.440 -3.287 -1.927 -0.223 RESID 16 (K): -3.767 -0.396 -3.384 -3.158 -2.070 -0.123 RESID 17 (T): -0.648 0.294 -2.992 -3.375 -1.800 -0.487 RESID 18 (Y): -0.638 0.093 ----- -2.018 -2.469 -0.177 RESID 19 (E): ----- ----- -1.712 -3.659 -2.469 ----- RESID 20 (V): -0.833 0.249 -3.459 -3.079 -3.002 1.212 RESID 21 (C): -2.260 0.099 -3.486 -2.500 -2.219 0.007 RESID 22 (E): -1.918 -0.585 -2.815 -3.080 -2.922 -0.163 RESID 23 (G): -2.346 ----- -3.446 -2.687 ----- -0.227 RESID 24 (E): -1.997 -0.108 -1.780 -2.559 -2.202 -0.663 RESID 25 (T): -2.267 0.664 -2.204 -4.100 -2.361 0.622 RESID 26 (I): -2.289 -0.326 -3.024 -1.821 -5.195 -0.395 RESID 27 (L): -3.168 -0.275 -4.507 -2.713 -1.542 -1.514 RESID 28 (D): -0.476 -0.123 -0.719 -3.586 -3.752 -0.164 RESID 29 (I): 2.478 -0.125 -2.223 -3.110 -1.546 0.195 RESID 30 (A): 0.952 -0.263 -2.011 -2.722 -1.289 0.068 RESID 31 (Q): 0.205 -0.122 -0.986 -1.133 -3.803 0.255 RESID 32 (G): 0.337 ----- -3.503 -3.420 ----- 0.317 RESID 33 (H): -4.320 -0.244 -4.720 -3.284 -5.362 -0.991 RESID 34 (N): -4.029 -0.058 -3.333 -2.035 -2.878 0.152 RESID 35 (L): -3.495 0.089 -2.159 -4.277 -3.268 0.109 RESID 36 (D): -1.783 -0.148 -3.758 -3.836 -3.647 0.098 RESID 37 (M): 3.526 -0.633 -2.777 -2.069 -2.733 0.079 RESID 38 (E): 9.369 -0.355 ----- -2.608 -1.929 0.395 RESID 51 (H): ----- ----- -3.554 -1.329 -0.831 ----- RESID 53 (I): 1.539 -0.866 1.022 -0.099 -6.008 0.614 RESID 54 (V): 3.944 -0.845 -2.218 1.252 -5.553 -0.525 RESID 55 (D): 1.853 -0.109 ----- -2.789 -1.455 -0.013 RESID 56 (P): ----- -0.110 -2.654 -1.917 -2.386 ----- RESID 57 (D): -0.922 -0.003 -3.939 -3.294 -4.151 0.246 RESID 58 (Y): -1.376 -0.149 -4.359 -2.271 0.108 0.371 RESID 59 (Y): -0.814 -0.466 ----- 0.244 -2.268 -0.888 RESID 60 (D): -3.818 -0.107 -3.171 -2.494 -2.919 0.280 RESID 61 (A): -0.393 -0.222 -2.138 -2.941 -3.610 -0.564 RESID 62 (L): -3.964 -0.369 ----- -2.706 -3.232 -0.946 RESID 63 (P): ----- -0.175 -2.151 -2.440 -4.013 ----- RESID 64 (E): 5.490 -0.416 ----- -1.608 -4.665 0.225 RESID 65 (P): ----- -0.344 -1.550 0.802 -4.397 ----- RESID 66 (E): 3.784 0.215 -3.196 -4.157 -3.165 0.494 RESID 67 (D): -1.905 -0.331 -2.134 -1.164 -3.004 0.092 RESID 68 (D): 0.876 -0.295 -1.925 -1.525 -4.944 0.065 RESID 69 (E): 3.908 0.050 -3.338 -2.752 -4.112 -0.332 RESID 70 (N): 1.056 -0.112 -1.723 -1.658 -2.858 -0.675 RESID 71 (D): -1.700 -0.184 -1.635 -2.224 -3.254 -0.082 RESID 72 (M): 1.475 0.103 0.493 -3.023 0.479 -0.481 RESID 73 (L): 4.623 -0.464 -3.470 -2.152 -3.656 1.457 RESID 74 (D): -0.773 0.019 -3.136 -2.594 -2.635 -0.426 RESID 75 (L): -0.535 0.139 -2.199 -4.646 -1.922 -0.362 RESID 76 (A): 5.079 -0.418 -1.701 -0.713 -5.635 -0.005 RESID 77 (Y): -2.948 0.207 -2.724 -5.205 -3.435 -0.237 RESID 78 (G): -2.085 ----- -1.757 -0.827 ----- 0.228 RESID 79 (L): 0.946 -0.472 -2.396 -1.604 -2.748 -0.840 RESID 80 (T): -1.361 0.423 -1.223 -3.017 0.132 1.528 RESID 81 (E): -3.137 0.186 -1.976 -3.766 -2.894 0.218 RESID 82 (T): 0.528 1.048 -2.275 -1.724 -4.223 0.364 RESID 83 (S): 2.390 0.676 -3.521 -0.889 -2.007 -0.913 RESID 84 (R): -3.177 0.059 -1.699 -4.177 -2.281 0.347 RESID 88 (Q): ----- -0.063 -2.937 -4.606 -4.335 ----- RESID 90 (K): 0.007 -0.476 -2.229 -2.365 -2.885 0.097 RESID 91 (M): -2.000 -0.259 -1.616 -3.376 -4.177 0.071 RESID 92 (S): -0.996 -0.308 -4.188 -2.804 -2.854 -1.171 RESID 93 (K): 1.254 -0.106 -2.669 -2.620 -3.016 0.430 RESID 94 (D): -2.062 -0.273 -3.268 -1.050 -3.003 0.233 RESID 95 (I): -3.929 0.238 -4.924 -3.713 -3.319 -0.400 RESID 96 (D): -2.578 -0.306 -1.719 -0.848 -0.493 -0.843 RESID 97 (G): 5.085 ----- -3.600 -2.009 ----- 0.861 RESID 98 (I): 0.145 2.251 ----- -3.134 -3.932 -0.209 RESID 99 (R): ----- 0.127 -2.950 -4.261 -2.909 ----- RESID 100 (V): -1.666 -0.227 -3.953 -4.291 -3.762 -0.459 RESID 101 (A): 1.026 0.587 -1.029 -3.400 -2.414 0.127 RESID 102 (L): -4.470 -0.504 ----- 0.689 -6.516 -0.111 RESID 112 (N): ----- -0.262 -2.269 -3.293 -3.801 ----- RESID 113 (D): 1.812 -0.287 -2.195 -2.094 -4.679 0.255 RESID 114 (F): 4.994 -0.141 -1.748 -3.185 -2.819 0.240 DATA CS_STAT_INFO N RMS: 2.812 ppm Count: 78 Average Difference: 0.301 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 88 Average Difference: 0.051 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 2.822 ppm Count: 79 Average Difference: 2.617 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 2.814 ppm Count: 87 Average Difference: 2.532 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 3.317 ppm Count: 82 Average Difference: 3.031 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 78 Average Difference: 0.029 +/- 0.537 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.584 -0.344 RESID 2 (E): C 173.400 173.400 174.864 -1.464 RESID 2 (E): CA 53.400 53.400 56.145 -2.745 RESID 2 (E): CB 27.000 27.000 30.730 -3.730 RESID 3 (E): N 121.200 121.200 124.732 -3.532 RESID 3 (E): HA 4.380 4.380 4.730 -0.350 RESID 3 (E): C 173.000 173.000 175.589 -2.589 RESID 3 (E): CA 54.400 54.400 55.937 -1.537 RESID 3 (E): CB 27.400 27.400 31.345 -3.945 RESID 3 (E): H 8.510 8.510 8.481 0.029 RESID 4 (L): N 122.400 122.400 125.429 -3.029 RESID 4 (L): HA 4.550 4.550 4.779 -0.229 RESID 4 (L): C 172.900 172.900 175.069 -2.169 RESID 4 (L): CA 50.400 50.400 53.750 -3.350 RESID 4 (L): CB 41.700 41.700 45.615 -3.916 RESID 4 (L): H 8.460 8.460 8.334 0.126 RESID 5 (K): N 119.300 119.300 121.038 -1.738 RESID 5 (K): HA 5.420 5.420 5.376 0.044 RESID 5 (K): C 172.400 172.400 174.690 -2.290 RESID 5 (K): CA 52.300 52.300 54.560 -2.260 RESID 5 (K): CB 33.000 33.000 35.662 -2.662 RESID 5 (K): H 8.570 8.570 8.335 0.235 RESID 6 (I): N 116.900 116.900 123.135 -6.235 RESID 6 (I): HA 4.110 4.110 4.506 -0.396 RESID 6 (I): C 169.800 169.800 173.485 -3.685 RESID 6 (I): CA 55.500 55.500 59.424 -3.924 RESID 6 (I): CB 38.000 38.000 40.793 -2.793 RESID 6 (I): H 8.160 8.160 8.923 -0.763 RESID 7 (T): N 123.000 123.000 125.710 -2.710 RESID 7 (T): HA 5.220 5.220 5.089 0.131 RESID 7 (T): C 169.900 169.900 173.558 -3.658 RESID 7 (T): CA 58.400 58.400 61.259 -2.859 RESID 7 (T): CB 68.700 68.700 69.686 -0.986 RESID 7 (T): H 8.520 8.520 8.588 -0.068 RESID 8 (F): N 124.000 124.000 124.634 -0.634 RESID 8 (F): HA 5.150 5.150 5.596 -0.446 RESID 8 (F): C 172.300 172.300 174.720 -2.420 RESID 8 (F): CA 53.600 53.600 55.054 -1.454 RESID 8 (F): CB 40.100 40.100 41.986 -1.886 RESID 8 (F): H 9.290 9.290 9.314 -0.024 RESID 9 (I): N 122.700 122.700 122.135 0.565 RESID 9 (I): HA 4.580 4.580 4.936 -0.356 RESID 9 (I): C 173.600 173.600 175.863 -2.263 RESID 9 (I): CA 58.200 58.200 59.096 -0.896 RESID 9 (I): CB 34.500 34.500 37.587 -3.087 RESID 9 (I): H 9.170 9.170 8.804 0.366 RESID 10 (L): N 126.700 126.700 128.014 -1.314 RESID 10 (L): HA 4.320 4.320 4.297 0.023 RESID 10 (L): C 176.500 176.500 178.869 -2.369 RESID 10 (L): CA 52.200 52.200 55.546 -3.346 RESID 10 (L): CB 37.500 37.500 41.909 -4.409 RESID 10 (L): H 9.100 9.100 9.133 -0.033 RESID 11 (K): N 118.900 118.900 120.992 -2.092 RESID 11 (K): HA 3.960 3.960 4.060 -0.100 RESID 11 (K): C 174.100 174.100 177.425 -3.325 RESID 11 (K): CA 57.400 57.400 58.832 -1.432 RESID 11 (K): CB 28.900 28.900 32.190 -3.290 RESID 11 (K): H 8.520 8.520 8.908 -0.388 RESID 12 (D): N 114.400 114.400 117.005 -2.605 RESID 12 (D): HA 4.520 4.520 4.568 -0.048 RESID 12 (D): C 174.500 174.500 176.984 -2.484 RESID 12 (D): CA 50.400 50.400 53.318 -2.918 RESID 12 (D): CB 37.200 37.200 40.768 -3.568 RESID 12 (D): H 7.690 7.690 8.043 -0.353 RESID 13 (G): N 109.200 109.200 109.009 0.191 RESID 13 (G): C 171.600 171.600 174.524 -2.924 RESID 13 (G): CA 42.400 42.400 45.373 -2.973 RESID 13 (G): H 8.100 8.100 8.050 0.050 RESID 14 (S): N 118.000 118.000 116.110 1.890 RESID 14 (S): HA 4.280 4.280 4.379 -0.099 RESID 14 (S): C 169.000 169.000 173.795 -4.795 RESID 14 (S): CA 56.500 56.500 58.968 -2.468 RESID 14 (S): CB 61.000 61.000 63.785 -2.785 RESID 14 (S): H 8.110 8.110 8.094 0.016 RESID 15 (Q): N 116.300 116.300 120.862 -4.562 RESID 15 (Q): HA 5.660 5.660 5.259 0.401 RESID 15 (Q): C 173.500 173.500 176.066 -2.566 RESID 15 (Q): CA 51.700 51.700 55.118 -3.418 RESID 15 (Q): CB 29.000 29.000 31.713 -2.713 RESID 15 (Q): H 8.330 8.330 8.513 -0.183 RESID 16 (K): N 122.500 122.500 124.712 -2.212 RESID 16 (K): HA 4.330 4.330 4.619 -0.289 RESID 16 (K): C 171.300 171.300 174.364 -3.064 RESID 16 (K): CA 51.900 51.900 55.242 -3.341 RESID 16 (K): CB 34.000 34.000 35.466 -1.466 RESID 16 (K): H 8.780 8.780 8.782 -0.002 RESID 17 (T): N 120.000 120.000 119.608 0.392 RESID 17 (T): HA 5.220 5.220 4.961 0.259 RESID 17 (T): C 170.500 170.500 173.575 -3.075 RESID 17 (T): CA 58.700 58.700 60.766 -2.066 RESID 17 (T): CB 67.900 67.900 69.788 -1.888 RESID 17 (T): H 8.160 8.160 8.480 -0.320 RESID 18 (Y): N 125.600 125.600 127.387 -1.787 RESID 18 (Y): HA 4.840 4.840 4.819 0.021 RESID 18 (Y): CA 53.000 53.000 54.893 -1.893 RESID 18 (Y): CB 39.100 39.100 41.883 -2.784 RESID 18 (Y): H 9.020 9.020 9.203 -0.183 RESID 19 (E): C 174.200 174.200 175.699 -1.499 RESID 19 (E): CA 52.900 52.900 55.642 -2.741 RESID 19 (E): CB 27.300 27.300 31.556 -4.256 RESID 20 (V): N 119.000 119.000 119.637 -0.637 RESID 20 (V): HA 4.840 4.840 4.695 0.145 RESID 20 (V): C 171.200 171.200 173.481 -2.281 RESID 20 (V): CA 56.600 56.600 59.069 -2.469 RESID 20 (V): CB 32.700 32.700 34.245 -1.545 RESID 20 (V): H 9.160 9.160 9.156 0.004 RESID 21 (C): N 117.500 117.500 118.968 -1.468 RESID 21 (C): HA 4.760 4.760 4.839 -0.079 RESID 21 (C): C 171.400 171.400 174.193 -2.793 RESID 21 (C): CA 54.900 54.900 56.501 -1.601 RESID 21 (C): CB 27.200 27.200 30.762 -3.562 RESID 21 (C): H 8.720 8.720 9.125 -0.405 RESID 22 (E): N 120.900 120.900 123.897 -2.997 RESID 22 (E): HA 3.410 3.410 3.919 -0.509 RESID 22 (E): C 174.300 174.300 177.322 -3.022 RESID 22 (E): CA 55.100 55.100 58.410 -3.309 RESID 22 (E): CB 26.800 26.800 29.895 -3.095 RESID 22 (E): H 8.540 8.540 8.870 -0.330 RESID 23 (G): N 112.400 112.400 115.537 -3.137 RESID 23 (G): C 171.000 171.000 174.413 -3.413 RESID 23 (G): CA 42.400 42.400 44.834 -2.434 RESID 23 (G): H 8.720 8.720 8.847 -0.127 RESID 24 (E): N 119.600 119.600 122.525 -2.925 RESID 24 (E): HA 4.330 4.330 4.264 0.066 RESID 24 (E): C 174.400 174.400 175.800 -1.400 RESID 24 (E): CA 54.100 54.100 56.489 -2.389 RESID 24 (E): CB 28.100 28.100 30.390 -2.291 RESID 24 (E): H 7.060 7.060 7.719 -0.659 RESID 25 (T): N 113.600 113.600 119.144 -5.544 RESID 25 (T): HA 5.510 5.510 4.704 0.806 RESID 25 (T): C 173.100 173.100 175.556 -2.456 RESID 25 (T): CA 57.000 57.000 62.154 -5.154 RESID 25 (T): CB 68.700 68.700 69.984 -1.284 RESID 25 (T): H 9.080 9.080 8.592 0.488 RESID 26 (I): N 120.300 120.300 124.562 -4.262 RESID 26 (I): HA 3.630 3.630 3.850 -0.220 RESID 26 (I): C 174.700 174.700 177.442 -2.742 RESID 26 (I): CA 63.700 63.700 64.702 -1.002 RESID 26 (I): CB 33.000 33.000 37.785 -4.785 RESID 26 (I): H 7.860 7.860 8.375 -0.515 RESID 27 (L): N 117.600 117.600 119.872 -2.272 RESID 27 (L): HA 3.750 3.750 4.096 -0.346 RESID 27 (L): C 174.000 174.000 178.192 -4.192 RESID 27 (L): CA 54.900 54.900 57.870 -2.970 RESID 27 (L): CB 39.300 39.300 41.658 -2.358 RESID 27 (L): H 6.580 6.580 7.888 -1.308 RESID 28 (D): N 120.000 120.000 120.219 -0.219 RESID 28 (D): HA 4.250 4.250 4.512 -0.262 RESID 28 (D): C 177.900 177.900 178.826 -0.926 RESID 28 (D): CA 55.000 55.000 57.597 -2.598 RESID 28 (D): CB 36.900 36.900 40.633 -3.733 RESID 28 (D): H 7.880 7.880 8.390 -0.510 RESID 29 (I): N 122.100 122.100 120.658 1.442 RESID 29 (I): HA 3.740 3.740 4.053 -0.313 RESID 29 (I): C 175.700 175.700 177.822 -2.122 RESID 29 (I): CA 62.100 62.100 64.509 -2.409 RESID 29 (I): CB 36.500 36.500 37.985 -1.485 RESID 29 (I): H 8.340 8.340 8.275 0.065 RESID 30 (A): N 124.100 124.100 123.806 0.294 RESID 30 (A): HA 3.340 3.340 3.799 -0.459 RESID 30 (A): C 177.600 177.600 179.629 -2.029 RESID 30 (A): CA 52.800 52.800 55.599 -2.799 RESID 30 (A): CB 16.800 16.800 18.038 -1.238 RESID 30 (A): H 8.430 8.430 8.195 0.235 RESID 31 (Q): N 116.000 116.000 118.146 -2.146 RESID 31 (Q): HA 4.160 4.160 4.153 0.007 RESID 31 (Q): C 178.100 178.100 179.517 -1.417 RESID 31 (Q): CA 56.700 56.700 58.598 -1.898 RESID 31 (Q): CB 25.200 25.200 28.323 -3.123 RESID 31 (Q): H 8.760 8.760 8.278 0.482 RESID 32 (G): N 108.700 108.700 107.234 1.466 RESID 32 (G): C 171.700 171.700 175.584 -3.884 RESID 32 (G): CA 43.200 43.200 46.684 -3.484 RESID 32 (G): H 8.220 8.220 8.067 0.153 RESID 33 (H): N 115.000 115.000 119.432 -4.432 RESID 33 (H): HA 4.430 4.430 4.585 -0.155 RESID 33 (H): C 169.800 169.800 174.396 -4.596 RESID 33 (H): CA 53.400 53.400 56.522 -3.122 RESID 33 (H): CB 25.500 25.500 30.207 -4.707 RESID 33 (H): H 6.980 6.980 7.867 -0.887 RESID 34 (N): N 113.700 113.700 116.479 -2.779 RESID 34 (N): HA 4.330 4.330 4.373 -0.043 RESID 34 (N): C 172.000 172.000 175.133 -3.133 RESID 34 (N): CA 52.100 52.100 53.849 -1.749 RESID 34 (N): CB 34.000 34.000 36.511 -2.511 RESID 34 (N): H 7.700 7.700 8.053 -0.353 RESID 35 (L): N 115.600 115.600 118.801 -3.201 RESID 35 (L): HA 4.250 4.250 4.205 0.045 RESID 35 (L): C 174.900 174.900 177.214 -2.314 RESID 35 (L): CA 51.300 51.300 55.858 -4.558 RESID 35 (L): CB 39.200 39.200 42.532 -3.332 RESID 35 (L): H 7.980 7.980 7.916 0.064 RESID 36 (D): N 120.100 120.100 125.400 -5.300 RESID 36 (D): HA 4.430 4.430 4.707 -0.277 RESID 36 (D): C 171.100 171.100 174.832 -3.732 RESID 36 (D): CA 51.000 51.000 54.979 -3.979 RESID 36 (D): CB 36.200 36.200 39.520 -3.320 RESID 36 (D): H 8.610 8.610 8.727 -0.117 RESID 37 (M): N 123.900 123.900 119.326 4.574 RESID 37 (M): HA 4.280 4.280 4.799 -0.519 RESID 37 (M): C 171.200 171.200 174.022 -2.822 RESID 37 (M): CA 52.800 52.800 54.720 -1.920 RESID 37 (M): CB 33.000 33.000 36.870 -3.869 RESID 37 (M): H 7.670 7.670 7.893 -0.223 RESID 38 (E): N 128.600 128.600 120.809 7.791 RESID 38 (E): HA 4.290 4.290 4.696 -0.406 RESID 38 (E): CA 53.200 53.200 56.380 -3.180 RESID 38 (E): CB 29.400 29.400 33.828 -4.428 RESID 38 (E): H 9.060 9.060 8.876 0.184 RESID 51 (H): C 170.700 170.700 174.275 -3.575 RESID 51 (H): CA 52.800 52.800 53.677 -0.877 RESID 51 (H): CB 27.700 27.700 28.140 -0.440 RESID 53 (I): N 122.200 122.200 121.644 0.556 RESID 53 (I): HA 4.010 4.010 4.811 -0.801 RESID 53 (I): C 174.400 174.400 173.695 0.705 RESID 53 (I): CA 58.700 58.700 58.653 0.047 RESID 53 (I): CB 36.300 36.300 41.761 -5.461 RESID 53 (I): H 8.800 8.800 8.085 0.715 RESID 54 (V): N 130.200 130.200 126.012 4.188 RESID 54 (V): HA 3.870 3.870 4.841 -0.971 RESID 54 (V): C 172.500 172.500 175.097 -2.597 RESID 54 (V): CA 60.900 60.900 59.635 1.265 RESID 54 (V): CB 29.600 29.600 34.881 -5.281 RESID 54 (V): H 8.380 8.380 8.766 -0.386 RESID 55 (D): N 129.100 129.100 127.498 1.602 RESID 55 (D): HA 4.590 4.590 4.679 -0.089 RESID 55 (D): CA 50.700 50.700 53.361 -2.661 RESID 55 (D): CB 40.500 40.500 41.826 -1.326 RESID 55 (D): H 8.160 8.160 8.145 0.015 RESID 56 (P): HA 4.170 4.170 4.317 -0.147 RESID 56 (P): C 174.900 174.900 177.080 -2.180 RESID 56 (P): CA 63.000 63.000 64.913 -1.913 RESID 56 (P): CB 29.400 29.400 31.783 -2.383 RESID 57 (D): N 117.100 117.100 116.983 0.117 RESID 57 (D): HA 4.370 4.370 4.451 -0.081 RESID 57 (D): C 174.100 174.100 177.195 -3.095 RESID 57 (D): CA 53.700 53.700 56.526 -2.826 RESID 57 (D): CB 36.800 36.800 40.960 -4.160 RESID 57 (D): H 9.110 9.110 8.546 0.564 RESID 58 (Y): N 115.800 115.800 118.112 -2.312 RESID 58 (Y): HA 4.360 4.360 4.457 -0.097 RESID 58 (Y): C 173.200 173.200 177.808 -4.608 RESID 58 (Y): CA 56.700 56.700 59.704 -3.004 RESID 58 (Y): CB 38.900 38.900 39.200 -0.300 RESID 58 (Y): H 8.190 8.190 7.768 0.422 RESID 59 (Y): N 120.100 120.100 121.826 -1.726 RESID 59 (Y): HA 3.780 3.780 4.150 -0.370 RESID 59 (Y): CA 60.100 60.100 59.849 0.251 RESID 59 (Y): CB 36.400 36.400 38.172 -1.772 RESID 59 (Y): H 7.420 7.420 8.399 -0.979 RESID 60 (D): N 115.200 115.200 118.475 -3.275 RESID 60 (D): HA 4.360 4.360 4.399 -0.039 RESID 60 (D): C 173.100 173.100 176.478 -3.378 RESID 60 (D): CA 53.400 53.400 56.130 -2.730 RESID 60 (D): CB 37.500 37.500 40.489 -2.989 RESID 60 (D): H 8.440 8.440 8.688 -0.248 RESID 61 (A): N 120.200 120.200 120.679 -0.479 RESID 61 (A): HA 4.180 4.180 4.295 -0.115 RESID 61 (A): C 175.000 175.000 176.878 -1.878 RESID 61 (A): CA 49.300 49.300 52.281 -2.981 RESID 61 (A): CB 16.200 16.200 19.654 -3.454 RESID 61 (A): H 7.300 7.300 7.639 -0.339 RESID 62 (L): N 118.000 118.000 121.116 -3.116 RESID 62 (L): HA 4.290 4.290 4.717 -0.427 RESID 62 (L): CA 50.100 50.100 52.083 -1.983 RESID 62 (L): CB 38.700 38.700 42.598 -3.898 RESID 62 (L): H 6.680 6.680 7.459 -0.779 RESID 63 (P): HA 4.320 4.320 4.485 -0.165 RESID 63 (P): C 173.500 173.500 175.638 -2.138 RESID 63 (P): CA 59.700 59.700 62.060 -2.360 RESID 63 (P): CB 28.500 28.500 32.535 -4.035 RESID 64 (E): N 124.500 124.500 118.301 6.199 RESID 64 (E): HA 4.180 4.180 4.562 -0.382 RESID 64 (E): CA 52.500 52.500 54.120 -1.619 RESID 64 (E): CB 25.800 25.800 30.657 -4.856 RESID 64 (E): H 8.590 8.590 8.357 0.233 RESID 65 (P): HA 4.170 4.170 4.646 -0.476 RESID 65 (P): C 174.900 174.900 176.126 -1.226 RESID 65 (P): CA 63.000 63.000 62.381 0.619 RESID 65 (P): CB 28.500 28.500 32.465 -3.965 RESID 66 (E): N 123.300 123.300 119.207 4.093 RESID 66 (E): HA 4.330 4.330 4.094 0.236 RESID 66 (E): C 174.200 174.200 177.372 -3.172 RESID 66 (E): CA 52.500 52.500 57.617 -5.117 RESID 66 (E): CB 27.400 27.400 30.306 -2.906 RESID 66 (E): H 9.080 9.080 8.415 0.665 RESID 67 (D): N 120.100 120.100 120.639 -0.539 RESID 67 (D): HA 4.240 4.240 4.331 -0.091 RESID 67 (D): C 174.900 174.900 176.742 -1.842 RESID 67 (D): CA 55.400 55.400 57.190 -1.790 RESID 67 (D): CB 37.800 37.800 41.016 -3.216 RESID 67 (D): H 8.690 8.690 8.744 -0.054 RESID 68 (D): N 116.800 116.800 114.025 2.775 RESID 68 (D): HA 4.240 4.240 4.497 -0.257 RESID 68 (D): C 175.500 175.500 176.971 -1.471 RESID 68 (D): CA 54.300 54.300 55.497 -1.197 RESID 68 (D): CB 36.100 36.100 40.248 -4.148 RESID 68 (D): H 8.400 8.400 8.326 0.074 RESID 69 (E): N 123.600 123.600 120.262 3.338 RESID 69 (E): HA 4.150 4.150 4.234 -0.084 RESID 69 (E): C 175.200 175.200 178.451 -3.251 RESID 69 (E): CA 56.200 56.200 58.278 -2.078 RESID 69 (E): CB 26.000 26.000 30.389 -4.389 RESID 69 (E): H 7.530 7.530 7.692 -0.162 RESID 70 (N): N 119.100 119.100 118.689 0.411 RESID 70 (N): HA 4.360 4.360 4.485 -0.125 RESID 70 (N): C 175.200 175.200 176.467 -1.267 RESID 70 (N): CA 53.700 53.700 55.462 -1.762 RESID 70 (N): CB 34.800 34.800 37.906 -3.106 RESID 70 (N): H 7.960 7.960 8.826 -0.866 RESID 71 (D): N 118.400 118.400 120.609 -2.209 RESID 71 (D): HA 4.250 4.250 4.421 -0.171 RESID 71 (D): C 176.000 176.000 177.841 -1.841 RESID 71 (D): CA 54.600 54.600 57.023 -2.423 RESID 71 (D): CB 37.500 37.500 40.792 -3.292 RESID 71 (D): H 8.250 8.250 7.971 0.279 RESID 72 (M): N 117.300 117.300 115.828 1.472 RESID 72 (M): HA 4.370 4.370 4.236 0.134 RESID 72 (M): C 177.800 177.800 178.012 -0.212 RESID 72 (M): CA 53.700 53.700 57.043 -3.343 RESID 72 (M): CB 32.400 32.400 31.912 0.488 RESID 72 (M): H 7.240 7.240 7.607 -0.367 RESID 73 (L): N 123.000 123.000 121.015 1.985 RESID 73 (L): HA 3.760 3.760 4.273 -0.513 RESID 73 (L): C 175.700 175.700 179.137 -3.437 RESID 73 (L): CA 54.900 54.900 57.483 -2.583 RESID 73 (L): CB 38.100 38.100 41.506 -3.406 RESID 73 (L): H 8.600 8.600 7.507 1.093 RESID 74 (D): N 118.500 118.500 118.466 0.034 RESID 74 (D): HA 4.340 4.340 4.389 -0.049 RESID 74 (D): C 174.700 174.700 177.598 -2.898 RESID 74 (D): CA 54.300 54.300 57.211 -2.911 RESID 74 (D): CB 38.200 38.200 40.569 -2.369 RESID 74 (D): H 7.250 7.250 7.872 -0.622 RESID 75 (L): N 116.300 116.300 117.889 -1.589 RESID 75 (L): HA 4.300 4.300 4.220 0.080 RESID 75 (L): C 174.500 174.500 176.621 -2.121 RESID 75 (L): CA 51.300 51.300 55.559 -4.259 RESID 75 (L): CB 39.600 39.600 41.317 -1.717 RESID 75 (L): H 7.000 7.000 7.460 -0.460 RESID 76 (A): N 124.600 124.600 120.585 4.015 RESID 76 (A): HA 4.100 4.100 4.427 -0.327 RESID 76 (A): C 174.200 174.200 176.295 -2.095 RESID 76 (A): CA 49.500 49.500 50.428 -0.928 RESID 76 (A): CB 15.200 15.200 20.745 -5.545 RESID 76 (A): H 7.590 7.590 7.754 -0.164 RESID 77 (Y): N 122.900 122.900 121.890 1.010 RESID 77 (Y): HA 4.430 4.430 4.295 0.135 RESID 77 (Y): C 174.100 174.100 177.290 -3.190 RESID 77 (Y): CA 54.900 54.900 59.174 -4.274 RESID 77 (Y): CB 35.900 35.900 39.283 -3.383 RESID 77 (Y): H 8.150 8.150 8.639 -0.489 RESID 78 (G): N 112.900 112.900 114.749 -1.849 RESID 78 (G): C 171.800 171.800 173.724 -1.924 RESID 78 (G): CA 43.700 43.700 44.821 -1.121 RESID 78 (G): H 8.320 8.320 8.186 0.134 RESID 79 (L): N 119.300 119.300 119.167 0.133 RESID 79 (L): HA 3.790 3.790 4.226 -0.436 RESID 79 (L): C 174.000 174.000 176.302 -2.302 RESID 79 (L): CA 54.000 54.000 55.218 -1.218 RESID 79 (L): CB 39.900 39.900 42.715 -2.815 RESID 79 (L): H 7.120 7.120 7.918 -0.798 RESID 80 (T): N 118.500 118.500 117.740 0.760 RESID 80 (T): HA 4.860 4.860 4.497 0.363 RESID 80 (T): C 173.300 173.300 175.710 -2.410 RESID 80 (T): CA 57.600 57.600 61.331 -3.731 RESID 80 (T): CB 71.000 71.000 69.988 1.012 RESID 80 (T): H 9.240 9.240 8.045 1.195 RESID 81 (E): N 118.000 118.000 121.530 -3.530 RESID 81 (E): HA 4.110 4.110 4.019 0.091 RESID 81 (E): C 173.900 173.900 175.768 -1.868 RESID 81 (E): CA 55.400 55.400 58.923 -3.523 RESID 81 (E): CB 26.700 26.700 29.233 -2.534 RESID 81 (E): H 9.020 9.020 8.790 0.230 RESID 82 (T): N 106.400 106.400 106.372 0.028 RESID 82 (T): HA 3.950 3.950 3.083 0.867 RESID 82 (T): C 171.700 171.700 173.586 -1.886 RESID 82 (T): CA 56.800 56.800 59.593 -2.793 RESID 82 (T): CB 63.800 63.800 68.342 -4.542 RESID 82 (T): H 7.630 7.630 7.360 0.270 RESID 83 (S): N 121.500 121.500 119.740 1.760 RESID 83 (S): HA 5.080 5.080 4.342 0.738 RESID 83 (S): C 170.900 170.900 174.350 -3.450 RESID 83 (S): CA 59.000 59.000 60.058 -1.058 RESID 83 (S): CB 61.700 61.700 63.609 -1.909 RESID 83 (S): H 6.930 6.930 7.746 -0.816 RESID 84 (R): N 119.300 119.300 127.262 -7.962 RESID 84 (R): HA 4.870 4.870 4.796 0.074 RESID 84 (R): C 172.400 172.400 174.288 -1.888 RESID 84 (R): CA 49.300 49.300 54.353 -5.053 RESID 84 (R): CB 32.400 32.400 34.293 -1.893 RESID 84 (R): H 9.280 9.280 8.683 0.597 RESID 88 (Q): HA 4.430 4.430 4.436 -0.006 RESID 88 (Q): C 172.500 172.500 175.738 -3.238 RESID 88 (Q): CA 51.000 51.000 56.702 -5.702 RESID 88 (Q): CB 27.000 27.000 31.007 -4.007 RESID 90 (K): N 123.700 123.700 126.158 -2.458 RESID 90 (K): HA 4.450 4.450 5.005 -0.555 RESID 90 (K): C 173.500 173.500 175.292 -1.792 RESID 90 (K): CA 51.500 51.500 53.559 -2.059 RESID 90 (K): CB 31.900 31.900 34.885 -2.985 RESID 90 (K): H 8.330 8.330 8.109 0.221 RESID 91 (M): N 118.200 118.200 119.700 -1.500 RESID 91 (M): HA 4.330 4.330 4.643 -0.313 RESID 91 (M): C 174.300 174.300 176.063 -1.763 RESID 91 (M): CA 51.800 51.800 55.283 -3.483 RESID 91 (M): CB 27.200 27.200 31.750 -4.550 RESID 91 (M): H 8.620 8.620 8.501 0.119 RESID 92 (S): N 117.000 117.000 117.488 -0.488 RESID 92 (S): HA 4.610 4.610 4.676 -0.066 RESID 92 (S): C 171.300 171.300 175.436 -4.136 RESID 92 (S): CA 54.000 54.000 56.673 -2.673 RESID 92 (S): CB 63.700 63.700 65.795 -2.095 RESID 92 (S): H 6.970 6.970 8.191 -1.221 RESID 93 (K): N 121.700 121.700 121.417 0.283 RESID 93 (K): HA 3.970 3.970 4.062 -0.092 RESID 93 (K): C 175.200 175.200 178.409 -3.209 RESID 93 (K): CA 56.700 56.700 59.304 -2.604 RESID 93 (K): CB 29.100 29.100 31.965 -2.865 RESID 93 (K): H 9.260 9.260 8.888 0.372 RESID 94 (D): N 116.700 116.700 119.528 -2.828 RESID 94 (D): HA 4.360 4.360 4.502 -0.142 RESID 94 (D): C 174.300 174.300 177.533 -3.233 RESID 94 (D): CA 53.700 53.700 56.733 -3.033 RESID 94 (D): CB 37.900 37.900 41.102 -3.202 RESID 94 (D): H 8.020 8.020 7.850 0.170 RESID 95 (I): N 109.000 109.000 112.071 -3.071 RESID 95 (I): HA 4.660 4.660 4.487 0.173 RESID 95 (I): C 170.600 170.600 174.789 -4.189 RESID 95 (I): CA 57.300 57.300 60.106 -2.806 RESID 95 (I): CB 35.200 35.200 39.197 -3.997 RESID 95 (I): H 7.240 7.240 7.486 -0.246 RESID 96 (D): N 119.800 119.800 121.937 -2.137 RESID 96 (D): HA 4.180 4.180 4.437 -0.257 RESID 96 (D): C 174.900 174.900 176.636 -1.736 RESID 96 (D): CA 53.700 53.700 55.244 -1.544 RESID 96 (D): CB 39.000 39.000 39.793 -0.793 RESID 96 (D): H 6.950 6.950 7.890 -0.940 RESID 97 (G): N 118.500 118.500 113.485 5.015 RESID 97 (G): C 170.500 170.500 173.913 -3.413 RESID 97 (G): CA 42.300 42.300 44.333 -2.033 RESID 97 (G): H 9.210 9.210 8.296 0.914 RESID 98 (I): N 121.300 121.300 121.433 -0.133 RESID 98 (I): HA 4.600 4.600 2.276 2.324 RESID 98 (I): CA 58.600 58.600 61.697 -3.097 RESID 98 (I): CB 34.700 34.700 38.581 -3.881 RESID 98 (I): H 7.660 7.660 8.045 -0.385 RESID 99 (R): HA 5.350 5.350 5.298 0.052 RESID 99 (R): C 172.200 172.200 174.928 -2.728 RESID 99 (R): CA 50.100 50.100 54.408 -4.308 RESID 99 (R): CB 30.500 30.500 33.535 -3.035 RESID 100 (V): N 114.900 114.900 116.936 -2.036 RESID 100 (V): HA 4.820 4.820 5.165 -0.345 RESID 100 (V): C 169.600 169.600 173.223 -3.623 RESID 100 (V): CA 55.200 55.200 59.144 -3.944 RESID 100 (V): CB 32.300 32.300 36.048 -3.748 RESID 100 (V): H 8.440 8.440 8.851 -0.411 RESID 101 (A): N 123.400 123.400 122.377 1.023 RESID 101 (A): HA 5.310 5.310 5.184 0.126 RESID 101 (A): C 174.400 174.400 175.971 -1.571 RESID 101 (A): CA 46.800 46.800 49.887 -3.087 RESID 101 (A): CB 18.800 18.800 22.193 -3.393 RESID 101 (A): H 9.040 9.040 8.757 0.283 RESID 102 (L): N 120.600 120.600 121.343 -0.743 RESID 102 (L): HA 4.570 4.570 5.012 -0.442 RESID 102 (L): CA 52.200 52.200 51.819 0.381 RESID 102 (L): CB 37.900 37.900 43.728 -5.828 RESID 102 (L): H 8.260 8.260 8.354 -0.094 RESID 112 (N): HA 4.580 4.580 4.614 -0.034 RESID 112 (N): C 171.900 171.900 175.093 -3.193 RESID 112 (N): CA 50.400 50.400 53.447 -3.047 RESID 112 (N): CB 36.700 36.700 38.843 -2.143 RESID 113 (D): N 120.300 120.300 120.902 -0.602 RESID 113 (D): HA 4.440 4.440 4.481 -0.041 RESID 113 (D): C 173.000 173.000 174.905 -1.905 RESID 113 (D): CA 51.600 51.600 54.890 -3.290 RESID 113 (D): CB 38.100 38.100 40.970 -2.870 RESID 113 (D): H 8.040 8.040 8.494 -0.454 RESID 114 (F): N 120.100 120.100 120.175 -0.075 RESID 114 (F): HA 4.610 4.610 4.688 -0.078 RESID 114 (F): C 172.200 172.200 175.725 -3.525 RESID 114 (F): CA 54.900 54.900 57.317 -2.417 RESID 114 (F): CB 36.500 36.500 39.999 -3.499 RESID 114 (F): H 8.110 8.110 8.187 -0.077 N HA C CA CB H RESID 3 (E): -3.532 -0.350 -2.589 -1.537 -3.945 0.029 RESID 4 (L): -3.029 -0.229 -2.169 -3.350 -3.916 0.126 RESID 5 (K): -1.738 0.044 -2.290 -2.260 -2.662 0.235 RESID 6 (I): -6.235 -0.396 -3.685 -3.924 -2.793 -0.763 RESID 7 (T): -2.710 0.131 -3.658 -2.859 -0.986 -0.068 RESID 8 (F): -0.634 -0.446 -2.420 -1.454 -1.886 -0.024 RESID 9 (I): 0.565 -0.356 -2.263 -0.896 -3.087 0.366 RESID 10 (L): -1.314 0.023 -2.369 -3.346 -4.409 -0.033 RESID 11 (K): -2.092 -0.100 -3.325 -1.432 -3.290 -0.388 RESID 12 (D): -2.605 -0.048 -2.484 -2.918 -3.568 -0.353 RESID 13 (G): 0.191 ----- -2.924 -2.973 ----- 0.050 RESID 14 (S): 1.890 -0.099 -4.795 -2.468 -2.785 0.016 RESID 15 (Q): -4.562 0.401 -2.566 -3.418 -2.713 -0.183 RESID 16 (K): -2.212 -0.289 -3.064 -3.341 -1.466 -0.002 RESID 17 (T): 0.392 0.259 -3.075 -2.066 -1.888 -0.320 RESID 18 (Y): -1.787 0.021 ----- -1.893 -2.784 -0.183 RESID 19 (E): ----- ----- -1.499 -2.741 -4.256 ----- RESID 20 (V): -0.637 0.145 -2.281 -2.469 -1.545 0.004 RESID 21 (C): -1.468 -0.079 -2.793 -1.601 -3.562 -0.405 RESID 22 (E): -2.997 -0.509 -3.022 -3.309 -3.095 -0.330 RESID 23 (G): -3.137 ----- -3.413 -2.434 ----- -0.127 RESID 24 (E): -2.925 0.066 -1.400 -2.389 -2.291 -0.659 RESID 25 (T): -5.544 0.806 -2.456 -5.154 -1.284 0.488 RESID 26 (I): -4.262 -0.220 -2.742 -1.002 -4.785 -0.515 RESID 27 (L): -2.272 -0.346 -4.192 -2.970 -2.358 -1.308 RESID 28 (D): -0.219 -0.262 -0.926 -2.598 -3.733 -0.510 RESID 29 (I): 1.442 -0.313 -2.122 -2.409 -1.485 0.065 RESID 30 (A): 0.294 -0.459 -2.029 -2.799 -1.238 0.235 RESID 31 (Q): -2.146 0.007 -1.417 -1.898 -3.123 0.482 RESID 32 (G): 1.466 ----- -3.884 -3.484 ----- 0.153 RESID 33 (H): -4.432 -0.155 -4.596 -3.122 -4.707 -0.887 RESID 34 (N): -2.779 -0.043 -3.133 -1.749 -2.511 -0.353 RESID 35 (L): -3.201 0.045 -2.314 -4.558 -3.332 0.064 RESID 36 (D): -5.300 -0.277 -3.732 -3.979 -3.320 -0.117 RESID 37 (M): 4.574 -0.519 -2.822 -1.920 -3.869 -0.223 RESID 38 (E): 7.791 -0.406 ----- -3.180 -4.428 0.184 RESID 51 (H): ----- ----- -3.575 -0.877 -0.440 ----- RESID 53 (I): 0.556 -0.801 0.705 0.047 -5.461 0.715 RESID 54 (V): 4.188 -0.971 -2.597 1.265 -5.281 -0.386 RESID 55 (D): 1.602 -0.089 ----- -2.661 -1.326 0.015 RESID 56 (P): ----- -0.147 -2.180 -1.913 -2.383 ----- RESID 57 (D): 0.117 -0.081 -3.095 -2.826 -4.160 0.564 RESID 58 (Y): -2.312 -0.097 -4.608 -3.004 -0.300 0.422 RESID 59 (Y): -1.726 -0.370 ----- 0.251 -1.772 -0.979 RESID 60 (D): -3.275 -0.039 -3.378 -2.730 -2.989 -0.248 RESID 61 (A): -0.479 -0.115 -1.878 -2.981 -3.454 -0.339 RESID 62 (L): -3.116 -0.427 ----- -1.983 -3.898 -0.779 RESID 63 (P): ----- -0.165 -2.138 -2.360 -4.035 ----- RESID 64 (E): 6.199 -0.382 ----- -1.619 -4.856 0.233 RESID 65 (P): ----- -0.476 -1.226 0.619 -3.965 ----- RESID 66 (E): 4.093 0.236 -3.172 -5.117 -2.906 0.665 RESID 67 (D): -0.539 -0.091 -1.842 -1.790 -3.216 -0.054 RESID 68 (D): 2.775 -0.257 -1.471 -1.197 -4.148 0.074 RESID 69 (E): 3.338 -0.084 -3.251 -2.078 -4.389 -0.162 RESID 70 (N): 0.411 -0.125 -1.267 -1.762 -3.106 -0.866 RESID 71 (D): -2.209 -0.171 -1.841 -2.423 -3.292 0.279 RESID 72 (M): 1.472 0.134 -0.212 -3.343 0.488 -0.367 RESID 73 (L): 1.985 -0.513 -3.437 -2.583 -3.406 1.093 RESID 74 (D): 0.034 -0.049 -2.898 -2.911 -2.369 -0.622 RESID 75 (L): -1.589 0.080 -2.121 -4.259 -1.717 -0.460 RESID 76 (A): 4.015 -0.327 -2.095 -0.928 -5.545 -0.164 RESID 77 (Y): 1.010 0.135 -3.190 -4.274 -3.383 -0.489 RESID 78 (G): -1.849 ----- -1.924 -1.121 ----- 0.134 RESID 79 (L): 0.133 -0.436 -2.302 -1.218 -2.815 -0.798 RESID 80 (T): 0.760 0.363 -2.410 -3.731 1.012 1.195 RESID 81 (E): -3.530 0.091 -1.868 -3.523 -2.534 0.230 RESID 82 (T): 0.028 0.867 -1.886 -2.793 -4.542 0.270 RESID 83 (S): 1.760 0.738 -3.450 -1.058 -1.909 -0.816 RESID 84 (R): -7.962 0.074 -1.888 -5.053 -1.893 0.597 RESID 88 (Q): ----- -0.006 -3.238 -5.702 -4.007 ----- RESID 90 (K): -2.458 -0.555 -1.792 -2.059 -2.985 0.221 RESID 91 (M): -1.500 -0.313 -1.763 -3.483 -4.550 0.119 RESID 92 (S): -0.488 -0.066 -4.136 -2.673 -2.095 -1.221 RESID 93 (K): 0.283 -0.092 -3.209 -2.604 -2.865 0.372 RESID 94 (D): -2.828 -0.142 -3.233 -3.033 -3.202 0.170 RESID 95 (I): -3.071 0.173 -4.189 -2.806 -3.997 -0.246 RESID 96 (D): -2.137 -0.257 -1.736 -1.544 -0.793 -0.940 RESID 97 (G): 5.015 ----- -3.413 -2.033 ----- 0.914 RESID 98 (I): -0.133 2.324 ----- -3.097 -3.881 -0.385 RESID 99 (R): ----- 0.052 -2.728 -4.308 -3.035 ----- RESID 100 (V): -2.036 -0.345 -3.623 -3.944 -3.748 -0.411 RESID 101 (A): 1.023 0.126 -1.571 -3.087 -3.393 0.283 RESID 102 (L): -0.743 -0.442 ----- 0.381 -5.828 -0.094 RESID 112 (N): ----- -0.034 -3.193 -3.047 -2.143 ----- RESID 113 (D): -0.602 -0.041 -1.905 -3.290 -2.870 -0.454 RESID 114 (F): -0.075 -0.078 -3.525 -2.417 -3.499 -0.077 DATA CS_STAT_INFO N RMS: 2.902 ppm Count: 78 Average Difference: 0.757 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 88 Average Difference: 0.074 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 2.781 ppm Count: 79 Average Difference: 2.603 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 2.817 ppm Count: 87 Average Difference: 2.521 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 3.293 ppm Count: 82 Average Difference: 3.021 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 78 Average Difference: 0.103 +/- 0.493 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.506 -0.266 RESID 2 (E): C 173.400 173.400 176.846 -3.446 RESID 2 (E): CA 53.400 53.400 57.134 -3.734 RESID 2 (E): CB 27.000 27.000 32.132 -5.132 RESID 3 (E): N 121.200 121.200 117.684 3.516 RESID 3 (E): HA 4.380 4.380 4.465 -0.085 RESID 3 (E): C 173.000 173.000 175.987 -2.987 RESID 3 (E): CA 54.400 54.400 57.073 -2.673 RESID 3 (E): CB 27.400 27.400 32.156 -4.756 RESID 3 (E): H 8.510 8.510 7.986 0.524 RESID 4 (L): N 122.400 122.400 118.734 3.666 RESID 4 (L): HA 4.550 4.550 4.745 -0.195 RESID 4 (L): C 172.900 172.900 174.924 -2.024 RESID 4 (L): CA 50.400 50.400 53.343 -2.943 RESID 4 (L): CB 41.700 41.700 46.678 -4.978 RESID 4 (L): H 8.460 8.460 7.965 0.495 RESID 5 (K): N 119.300 119.300 119.448 -0.148 RESID 5 (K): HA 5.420 5.420 5.231 0.189 RESID 5 (K): C 172.400 172.400 174.380 -1.980 RESID 5 (K): CA 52.300 52.300 54.959 -2.659 RESID 5 (K): CB 33.000 33.000 36.337 -3.337 RESID 5 (K): H 8.570 8.570 8.232 0.338 RESID 6 (I): N 116.900 116.900 121.821 -4.921 RESID 6 (I): HA 4.110 4.110 4.691 -0.581 RESID 6 (I): C 169.800 169.800 173.370 -3.570 RESID 6 (I): CA 55.500 55.500 59.075 -3.575 RESID 6 (I): CB 38.000 38.000 41.406 -3.406 RESID 6 (I): H 8.160 8.160 9.021 -0.861 RESID 7 (T): N 123.000 123.000 124.806 -1.806 RESID 7 (T): HA 5.220 5.220 5.166 0.054 RESID 7 (T): C 169.900 169.900 173.469 -3.569 RESID 7 (T): CA 58.400 58.400 60.962 -2.562 RESID 7 (T): CB 68.700 68.700 70.043 -1.343 RESID 7 (T): H 8.520 8.520 8.605 -0.085 RESID 8 (F): N 124.000 124.000 123.494 0.506 RESID 8 (F): HA 5.150 5.150 5.612 -0.462 RESID 8 (F): C 172.300 172.300 175.015 -2.715 RESID 8 (F): CA 53.600 53.600 55.119 -1.519 RESID 8 (F): CB 40.100 40.100 42.005 -1.905 RESID 8 (F): H 9.290 9.290 9.381 -0.091 RESID 9 (I): N 122.700 122.700 122.079 0.621 RESID 9 (I): HA 4.580 4.580 4.874 -0.294 RESID 9 (I): C 173.600 173.600 176.046 -2.446 RESID 9 (I): CA 58.200 58.200 60.587 -2.386 RESID 9 (I): CB 34.500 34.500 38.355 -3.855 RESID 9 (I): H 9.170 9.170 9.067 0.103 RESID 10 (L): N 126.700 126.700 128.206 -1.506 RESID 10 (L): HA 4.320 4.320 4.406 -0.086 RESID 10 (L): C 176.500 176.500 178.616 -2.116 RESID 10 (L): CA 52.200 52.200 54.765 -2.565 RESID 10 (L): CB 37.500 37.500 42.222 -4.722 RESID 10 (L): H 9.100 9.100 8.990 0.110 RESID 11 (K): N 118.900 118.900 120.040 -1.140 RESID 11 (K): HA 3.960 3.960 4.060 -0.100 RESID 11 (K): C 174.100 174.100 177.042 -2.942 RESID 11 (K): CA 57.400 57.400 58.984 -1.584 RESID 11 (K): CB 28.900 28.900 31.932 -3.032 RESID 11 (K): H 8.520 8.520 8.914 -0.394 RESID 12 (D): N 114.400 114.400 116.881 -2.481 RESID 12 (D): HA 4.520 4.520 4.693 -0.173 RESID 12 (D): C 174.500 174.500 176.725 -2.225 RESID 12 (D): CA 50.400 50.400 53.979 -3.579 RESID 12 (D): CB 37.200 37.200 40.829 -3.629 RESID 12 (D): H 7.690 7.690 7.896 -0.206 RESID 13 (G): N 109.200 109.200 109.010 0.190 RESID 13 (G): C 171.600 171.600 174.460 -2.860 RESID 13 (G): CA 42.400 42.400 45.201 -2.801 RESID 13 (G): H 8.100 8.100 7.930 0.170 RESID 14 (S): N 118.000 118.000 116.060 1.940 RESID 14 (S): HA 4.280 4.280 4.335 -0.055 RESID 14 (S): C 169.000 169.000 173.611 -4.611 RESID 14 (S): CA 56.500 56.500 58.714 -2.214 RESID 14 (S): CB 61.000 61.000 63.661 -2.661 RESID 14 (S): H 8.110 8.110 7.909 0.201 RESID 15 (Q): N 116.300 116.300 120.600 -4.300 RESID 15 (Q): HA 5.660 5.660 5.301 0.359 RESID 15 (Q): C 173.500 173.500 176.064 -2.564 RESID 15 (Q): CA 51.700 51.700 54.995 -3.295 RESID 15 (Q): CB 29.000 29.000 31.205 -2.205 RESID 15 (Q): H 8.330 8.330 8.506 -0.176 RESID 16 (K): N 122.500 122.500 124.261 -1.761 RESID 16 (K): HA 4.330 4.330 4.542 -0.212 RESID 16 (K): C 171.300 171.300 174.355 -3.055 RESID 16 (K): CA 51.900 51.900 54.978 -3.078 RESID 16 (K): CB 34.000 34.000 35.552 -1.552 RESID 16 (K): H 8.780 8.780 8.723 0.057 RESID 17 (T): N 120.000 120.000 119.369 0.631 RESID 17 (T): HA 5.220 5.220 4.956 0.264 RESID 17 (T): C 170.500 170.500 173.311 -2.811 RESID 17 (T): CA 58.700 58.700 60.963 -2.263 RESID 17 (T): CB 67.900 67.900 69.666 -1.766 RESID 17 (T): H 8.160 8.160 8.312 -0.152 RESID 18 (Y): N 125.600 125.600 126.454 -0.854 RESID 18 (Y): HA 4.840 4.840 4.816 0.024 RESID 18 (Y): CA 53.000 53.000 55.200 -2.200 RESID 18 (Y): CB 39.100 39.100 42.657 -3.557 RESID 18 (Y): H 9.020 9.020 9.246 -0.226 RESID 19 (E): C 174.200 174.200 175.723 -1.523 RESID 19 (E): CA 52.900 52.900 56.417 -3.517 RESID 19 (E): CB 27.300 27.300 31.054 -3.754 RESID 20 (V): N 119.000 119.000 119.799 -0.799 RESID 20 (V): HA 4.840 4.840 4.616 0.224 RESID 20 (V): C 171.200 171.200 173.723 -2.523 RESID 20 (V): CA 56.600 56.600 59.719 -3.119 RESID 20 (V): CB 32.700 32.700 35.332 -2.632 RESID 20 (V): H 9.160 9.160 8.932 0.228 RESID 21 (C): N 117.500 117.500 117.991 -0.491 RESID 21 (C): HA 4.760 4.760 4.799 -0.039 RESID 21 (C): C 171.400 171.400 173.576 -2.176 RESID 21 (C): CA 54.900 54.900 55.940 -1.040 RESID 21 (C): CB 27.200 27.200 30.126 -2.926 RESID 21 (C): H 8.720 8.720 8.754 -0.034 RESID 22 (E): N 120.900 120.900 121.573 -0.673 RESID 22 (E): HA 3.410 3.410 3.936 -0.526 RESID 22 (E): C 174.300 174.300 177.454 -3.154 RESID 22 (E): CA 55.100 55.100 58.513 -3.413 RESID 22 (E): CB 26.800 26.800 29.831 -3.031 RESID 22 (E): H 8.540 8.540 8.801 -0.261 RESID 23 (G): N 112.400 112.400 115.100 -2.700 RESID 23 (G): C 171.000 171.000 174.286 -3.286 RESID 23 (G): CA 42.400 42.400 45.035 -2.635 RESID 23 (G): H 8.720 8.720 8.934 -0.214 RESID 24 (E): N 119.600 119.600 121.547 -1.947 RESID 24 (E): HA 4.330 4.330 4.376 -0.046 RESID 24 (E): C 174.400 174.400 175.716 -1.316 RESID 24 (E): CA 54.100 54.100 56.129 -2.029 RESID 24 (E): CB 28.100 28.100 30.564 -2.463 RESID 24 (E): H 7.060 7.060 7.693 -0.633 RESID 25 (T): N 113.600 113.600 118.746 -5.146 RESID 25 (T): HA 5.510 5.510 4.789 0.721 RESID 25 (T): C 173.100 173.100 175.432 -2.332 RESID 25 (T): CA 57.000 57.000 61.517 -4.516 RESID 25 (T): CB 68.700 68.700 70.875 -2.175 RESID 25 (T): H 9.080 9.080 8.440 0.640 RESID 26 (I): N 120.300 120.300 125.267 -4.967 RESID 26 (I): HA 3.630 3.630 3.891 -0.261 RESID 26 (I): C 174.700 174.700 177.602 -2.902 RESID 26 (I): CA 63.700 63.700 64.802 -1.102 RESID 26 (I): CB 33.000 33.000 37.654 -4.654 RESID 26 (I): H 7.860 7.860 8.342 -0.482 RESID 27 (L): N 117.600 117.600 121.900 -4.300 RESID 27 (L): HA 3.750 3.750 3.951 -0.201 RESID 27 (L): C 174.000 174.000 178.321 -4.321 RESID 27 (L): CA 54.900 54.900 58.694 -3.794 RESID 27 (L): CB 39.300 39.300 41.476 -2.176 RESID 27 (L): H 6.580 6.580 8.330 -1.750 RESID 28 (D): N 120.000 120.000 118.949 1.051 RESID 28 (D): HA 4.250 4.250 4.433 -0.183 RESID 28 (D): C 177.900 177.900 178.966 -1.066 RESID 28 (D): CA 55.000 55.000 57.925 -2.925 RESID 28 (D): CB 36.900 36.900 40.668 -3.768 RESID 28 (D): H 7.880 7.880 8.334 -0.454 RESID 29 (I): N 122.100 122.100 120.850 1.250 RESID 29 (I): HA 3.740 3.740 3.951 -0.211 RESID 29 (I): C 175.700 175.700 178.140 -2.440 RESID 29 (I): CA 62.100 62.100 65.158 -3.058 RESID 29 (I): CB 36.500 36.500 38.025 -1.525 RESID 29 (I): H 8.340 8.340 8.494 -0.154 RESID 30 (A): N 124.100 124.100 122.772 1.328 RESID 30 (A): HA 3.340 3.340 3.708 -0.368 RESID 30 (A): C 177.600 177.600 179.561 -1.961 RESID 30 (A): CA 52.800 52.800 55.489 -2.689 RESID 30 (A): CB 16.800 16.800 18.067 -1.267 RESID 30 (A): H 8.430 8.430 8.575 -0.145 RESID 31 (Q): N 116.000 116.000 117.738 -1.738 RESID 31 (Q): HA 4.160 4.160 4.056 0.104 RESID 31 (Q): C 178.100 178.100 179.383 -1.283 RESID 31 (Q): CA 56.700 56.700 58.485 -1.785 RESID 31 (Q): CB 25.200 25.200 28.894 -3.694 RESID 31 (Q): H 8.760 8.760 8.067 0.693 RESID 32 (G): N 108.700 108.700 107.553 1.147 RESID 32 (G): C 171.700 171.700 175.453 -3.753 RESID 32 (G): CA 43.200 43.200 46.760 -3.560 RESID 32 (G): H 8.220 8.220 8.333 -0.113 RESID 33 (H): N 115.000 115.000 119.092 -4.092 RESID 33 (H): HA 4.430 4.430 4.586 -0.156 RESID 33 (H): C 169.800 169.800 174.642 -4.842 RESID 33 (H): CA 53.400 53.400 56.558 -3.158 RESID 33 (H): CB 25.500 25.500 30.393 -4.893 RESID 33 (H): H 6.980 6.980 7.918 -0.938 RESID 34 (N): N 113.700 113.700 116.400 -2.700 RESID 34 (N): HA 4.330 4.330 4.321 0.009 RESID 34 (N): C 172.000 172.000 175.004 -3.004 RESID 34 (N): CA 52.100 52.100 53.779 -1.679 RESID 34 (N): CB 34.000 34.000 36.556 -2.556 RESID 34 (N): H 7.700 7.700 8.069 -0.369 RESID 35 (L): N 115.600 115.600 118.300 -2.700 RESID 35 (L): HA 4.250 4.250 4.196 0.054 RESID 35 (L): C 174.900 174.900 177.195 -2.295 RESID 35 (L): CA 51.300 51.300 55.378 -4.078 RESID 35 (L): CB 39.200 39.200 42.406 -3.206 RESID 35 (L): H 7.980 7.980 7.568 0.412 RESID 36 (D): N 120.100 120.100 124.066 -3.966 RESID 36 (D): HA 4.430 4.430 4.600 -0.170 RESID 36 (D): C 171.100 171.100 174.669 -3.569 RESID 36 (D): CA 51.000 51.000 54.482 -3.482 RESID 36 (D): CB 36.200 36.200 39.648 -3.449 RESID 36 (D): H 8.610 8.610 8.582 0.028 RESID 37 (M): N 123.900 123.900 118.101 5.799 RESID 37 (M): HA 4.280 4.280 4.846 -0.566 RESID 37 (M): C 171.200 171.200 174.484 -3.284 RESID 37 (M): CA 52.800 52.800 54.288 -1.488 RESID 37 (M): CB 33.000 33.000 36.001 -3.001 RESID 37 (M): H 7.670 7.670 7.836 -0.166 RESID 38 (E): N 128.600 128.600 122.178 6.422 RESID 38 (E): HA 4.290 4.290 4.636 -0.346 RESID 38 (E): CA 53.200 53.200 56.438 -3.238 RESID 38 (E): CB 29.400 29.400 32.309 -2.909 RESID 38 (E): H 9.060 9.060 8.553 0.507 RESID 51 (H): C 170.700 170.700 174.308 -3.608 RESID 51 (H): CA 52.800 52.800 53.919 -1.119 RESID 51 (H): CB 27.700 27.700 27.651 0.049 RESID 53 (I): N 122.200 122.200 120.101 2.099 RESID 53 (I): HA 4.010 4.010 4.848 -0.838 RESID 53 (I): C 174.400 174.400 173.375 1.025 RESID 53 (I): CA 58.700 58.700 58.742 -0.042 RESID 53 (I): CB 36.300 36.300 42.536 -6.236 RESID 53 (I): H 8.800 8.800 8.449 0.351 RESID 54 (V): N 130.200 130.200 124.116 6.084 RESID 54 (V): HA 3.870 3.870 4.742 -0.872 RESID 54 (V): C 172.500 172.500 174.538 -2.038 RESID 54 (V): CA 60.900 60.900 59.257 1.643 RESID 54 (V): CB 29.600 29.600 35.475 -5.875 RESID 54 (V): H 8.380 8.380 8.747 -0.367 RESID 55 (D): N 129.100 129.100 126.986 2.114 RESID 55 (D): HA 4.590 4.590 4.719 -0.129 RESID 55 (D): CA 50.700 50.700 53.577 -2.877 RESID 55 (D): CB 40.500 40.500 42.043 -1.543 RESID 55 (D): H 8.160 8.160 8.137 0.023 RESID 56 (P): HA 4.170 4.170 4.315 -0.145 RESID 56 (P): C 174.900 174.900 176.946 -2.046 RESID 56 (P): CA 63.000 63.000 64.761 -1.761 RESID 56 (P): CB 29.400 29.400 31.786 -2.386 RESID 57 (D): N 117.100 117.100 117.577 -0.477 RESID 57 (D): HA 4.370 4.370 4.396 -0.026 RESID 57 (D): C 174.100 174.100 177.371 -3.271 RESID 57 (D): CA 53.700 53.700 56.552 -2.852 RESID 57 (D): CB 36.800 36.800 40.801 -4.001 RESID 57 (D): H 9.110 9.110 8.820 0.290 RESID 58 (Y): N 115.800 115.800 117.008 -1.208 RESID 58 (Y): HA 4.360 4.360 4.555 -0.195 RESID 58 (Y): C 173.200 173.200 177.650 -4.450 RESID 58 (Y): CA 56.700 56.700 59.121 -2.421 RESID 58 (Y): CB 38.900 38.900 39.139 -0.239 RESID 58 (Y): H 8.190 8.190 7.695 0.495 RESID 59 (Y): N 120.100 120.100 121.928 -1.828 RESID 59 (Y): HA 3.780 3.780 4.175 -0.395 RESID 59 (Y): CA 60.100 60.100 59.726 0.374 RESID 59 (Y): CB 36.400 36.400 38.311 -1.911 RESID 59 (Y): H 7.420 7.420 8.340 -0.920 RESID 60 (D): N 115.200 115.200 118.797 -3.597 RESID 60 (D): HA 4.360 4.360 4.466 -0.106 RESID 60 (D): C 173.100 173.100 176.316 -3.216 RESID 60 (D): CA 53.400 53.400 55.979 -2.579 RESID 60 (D): CB 37.500 37.500 40.514 -3.014 RESID 60 (D): H 8.440 8.440 8.259 0.181 RESID 61 (A): N 120.200 120.200 120.562 -0.362 RESID 61 (A): HA 4.180 4.180 4.477 -0.297 RESID 61 (A): C 175.000 175.000 177.356 -2.356 RESID 61 (A): CA 49.300 49.300 51.828 -2.528 RESID 61 (A): CB 16.200 16.200 20.105 -3.905 RESID 61 (A): H 7.300 7.300 7.545 -0.245 RESID 62 (L): N 118.000 118.000 122.350 -4.350 RESID 62 (L): HA 4.290 4.290 4.678 -0.388 RESID 62 (L): CA 50.100 50.100 52.443 -2.343 RESID 62 (L): CB 38.700 38.700 42.216 -3.516 RESID 62 (L): H 6.680 6.680 7.475 -0.795 RESID 63 (P): HA 4.320 4.320 4.484 -0.164 RESID 63 (P): C 173.500 173.500 176.077 -2.577 RESID 63 (P): CA 59.700 59.700 62.039 -2.339 RESID 63 (P): CB 28.500 28.500 32.449 -3.949 RESID 64 (E): N 124.500 124.500 118.725 5.775 RESID 64 (E): HA 4.180 4.180 4.560 -0.380 RESID 64 (E): CA 52.500 52.500 54.478 -1.978 RESID 64 (E): CB 25.800 25.800 30.157 -4.357 RESID 64 (E): H 8.590 8.590 8.392 0.198 RESID 65 (P): HA 4.170 4.170 4.641 -0.471 RESID 65 (P): C 174.900 174.900 176.041 -1.141 RESID 65 (P): CA 63.000 63.000 62.157 0.843 RESID 65 (P): CB 28.500 28.500 33.201 -4.701 RESID 66 (E): N 123.300 123.300 119.984 3.316 RESID 66 (E): HA 4.330 4.330 4.125 0.205 RESID 66 (E): C 174.200 174.200 177.706 -3.506 RESID 66 (E): CA 52.500 52.500 56.899 -4.399 RESID 66 (E): CB 27.400 27.400 30.508 -3.108 RESID 66 (E): H 9.080 9.080 8.648 0.432 RESID 67 (D): N 120.100 120.100 121.167 -1.067 RESID 67 (D): HA 4.240 4.240 4.413 -0.173 RESID 67 (D): C 174.900 174.900 176.888 -1.988 RESID 67 (D): CA 55.400 55.400 56.743 -1.343 RESID 67 (D): CB 37.800 37.800 40.889 -3.089 RESID 67 (D): H 8.690 8.690 8.708 -0.018 RESID 68 (D): N 116.800 116.800 115.733 1.067 RESID 68 (D): HA 4.240 4.240 4.569 -0.329 RESID 68 (D): C 175.500 175.500 177.495 -1.995 RESID 68 (D): CA 54.300 54.300 55.550 -1.250 RESID 68 (D): CB 36.100 36.100 40.895 -4.795 RESID 68 (D): H 8.400 8.400 8.276 0.124 RESID 69 (E): N 123.600 123.600 119.412 4.188 RESID 69 (E): HA 4.150 4.150 4.136 0.014 RESID 69 (E): C 175.200 175.200 178.433 -3.233 RESID 69 (E): CA 56.200 56.200 58.747 -2.547 RESID 69 (E): CB 26.000 26.000 30.045 -4.045 RESID 69 (E): H 7.530 7.530 7.851 -0.321 RESID 70 (N): N 119.100 119.100 117.960 1.140 RESID 70 (N): HA 4.360 4.360 4.519 -0.159 RESID 70 (N): C 175.200 175.200 176.640 -1.440 RESID 70 (N): CA 53.700 53.700 55.314 -1.614 RESID 70 (N): CB 34.800 34.800 38.096 -3.296 RESID 70 (N): H 7.960 7.960 8.610 -0.650 RESID 71 (D): N 118.400 118.400 120.989 -2.589 RESID 71 (D): HA 4.250 4.250 4.337 -0.087 RESID 71 (D): C 176.000 176.000 177.963 -1.963 RESID 71 (D): CA 54.600 54.600 57.220 -2.620 RESID 71 (D): CB 37.500 37.500 40.896 -3.396 RESID 71 (D): H 8.250 8.250 8.428 -0.178 RESID 72 (M): N 117.300 117.300 115.109 2.191 RESID 72 (M): HA 4.370 4.370 4.138 0.232 RESID 72 (M): C 177.800 177.800 177.257 0.543 RESID 72 (M): CA 53.700 53.700 58.012 -4.312 RESID 72 (M): CB 32.400 32.400 32.681 -0.281 RESID 72 (M): H 7.240 7.240 7.652 -0.412 RESID 73 (L): N 123.000 123.000 117.055 5.945 RESID 73 (L): HA 3.760 3.760 4.242 -0.482 RESID 73 (L): C 175.700 175.700 178.922 -3.222 RESID 73 (L): CA 54.900 54.900 56.208 -1.308 RESID 73 (L): CB 38.100 38.100 42.159 -4.059 RESID 73 (L): H 8.600 8.600 7.246 1.354 RESID 74 (D): N 118.500 118.500 118.693 -0.193 RESID 74 (D): HA 4.340 4.340 4.330 0.010 RESID 74 (D): C 174.700 174.700 177.675 -2.975 RESID 74 (D): CA 54.300 54.300 57.279 -2.979 RESID 74 (D): CB 38.200 38.200 40.598 -2.398 RESID 74 (D): H 7.250 7.250 7.868 -0.618 RESID 75 (L): N 116.300 116.300 117.566 -1.266 RESID 75 (L): HA 4.300 4.300 4.081 0.219 RESID 75 (L): C 174.500 174.500 176.370 -1.870 RESID 75 (L): CA 51.300 51.300 55.886 -4.586 RESID 75 (L): CB 39.600 39.600 41.728 -2.128 RESID 75 (L): H 7.000 7.000 7.317 -0.317 RESID 76 (A): N 124.600 124.600 119.515 5.085 RESID 76 (A): HA 4.100 4.100 4.106 -0.006 RESID 76 (A): C 174.200 174.200 175.581 -1.381 RESID 76 (A): CA 49.500 49.500 50.679 -1.179 RESID 76 (A): CB 15.200 15.200 20.115 -4.915 RESID 76 (A): H 7.590 7.590 7.385 0.205 RESID 77 (Y): N 122.900 122.900 118.025 4.875 RESID 77 (Y): HA 4.430 4.430 4.371 0.059 RESID 77 (Y): C 174.100 174.100 176.935 -2.835 RESID 77 (Y): CA 54.900 54.900 56.569 -1.669 RESID 77 (Y): CB 35.900 35.900 38.636 -2.736 RESID 77 (Y): H 8.150 8.150 6.279 1.871 RESID 78 (G): N 112.900 112.900 110.291 2.609 RESID 78 (G): C 171.800 171.800 174.366 -2.566 RESID 78 (G): CA 43.700 43.700 45.411 -1.711 RESID 78 (G): H 8.320 8.320 8.718 -0.398 RESID 79 (L): N 119.300 119.300 119.445 -0.145 RESID 79 (L): HA 3.790 3.790 4.283 -0.493 RESID 79 (L): C 174.000 174.000 176.790 -2.790 RESID 79 (L): CA 54.000 54.000 55.477 -1.477 RESID 79 (L): CB 39.900 39.900 42.754 -2.854 RESID 79 (L): H 7.120 7.120 7.873 -0.753 RESID 80 (T): N 118.500 118.500 120.320 -1.820 RESID 80 (T): HA 4.860 4.860 4.466 0.394 RESID 80 (T): C 173.300 173.300 174.643 -1.343 RESID 80 (T): CA 57.600 57.600 60.420 -2.821 RESID 80 (T): CB 71.000 71.000 69.984 1.016 RESID 80 (T): H 9.240 9.240 7.732 1.508 RESID 81 (E): N 118.000 118.000 120.407 -2.407 RESID 81 (E): HA 4.110 4.110 4.212 -0.102 RESID 81 (E): C 173.900 173.900 176.007 -2.107 RESID 81 (E): CA 55.400 55.400 58.286 -2.886 RESID 81 (E): CB 26.700 26.700 29.452 -2.752 RESID 81 (E): H 9.020 9.020 8.718 0.302 RESID 82 (T): N 106.400 106.400 107.762 -1.362 RESID 82 (T): HA 3.950 3.950 2.970 0.980 RESID 82 (T): C 171.700 171.700 173.447 -1.747 RESID 82 (T): CA 56.800 56.800 59.036 -2.236 RESID 82 (T): CB 63.800 63.800 67.991 -4.191 RESID 82 (T): H 7.630 7.630 7.459 0.171 RESID 83 (S): N 121.500 121.500 118.656 2.844 RESID 83 (S): HA 5.080 5.080 4.421 0.659 RESID 83 (S): C 170.900 170.900 174.097 -3.197 RESID 83 (S): CA 59.000 59.000 59.873 -0.873 RESID 83 (S): CB 61.700 61.700 63.830 -2.130 RESID 83 (S): H 6.930 6.930 8.017 -1.087 RESID 84 (R): N 119.300 119.300 119.258 0.042 RESID 84 (R): HA 4.870 4.870 4.779 0.091 RESID 84 (R): C 172.400 172.400 174.661 -2.261 RESID 84 (R): CA 49.300 49.300 54.236 -4.936 RESID 84 (R): CB 32.400 32.400 35.151 -2.751 RESID 84 (R): H 9.280 9.280 8.936 0.344 RESID 88 (Q): HA 4.430 4.430 4.391 0.039 RESID 88 (Q): C 172.500 172.500 174.585 -2.085 RESID 88 (Q): CA 51.000 51.000 55.447 -4.447 RESID 88 (Q): CB 27.000 27.000 28.146 -1.146 RESID 90 (K): N 123.700 123.700 124.829 -1.129 RESID 90 (K): HA 4.450 4.450 5.010 -0.560 RESID 90 (K): C 173.500 173.500 175.537 -2.037 RESID 90 (K): CA 51.500 51.500 53.855 -2.355 RESID 90 (K): CB 31.900 31.900 34.562 -2.662 RESID 90 (K): H 8.330 8.330 8.082 0.248 RESID 91 (M): N 118.200 118.200 119.672 -1.472 RESID 91 (M): HA 4.330 4.330 4.570 -0.240 RESID 91 (M): C 174.300 174.300 176.371 -2.071 RESID 91 (M): CA 51.800 51.800 55.241 -3.441 RESID 91 (M): CB 27.200 27.200 31.734 -4.534 RESID 91 (M): H 8.620 8.620 8.587 0.033 RESID 92 (S): N 117.000 117.000 117.926 -0.926 RESID 92 (S): HA 4.610 4.610 4.784 -0.174 RESID 92 (S): C 171.300 171.300 175.176 -3.876 RESID 92 (S): CA 54.000 54.000 55.839 -1.839 RESID 92 (S): CB 63.700 63.700 66.368 -2.668 RESID 92 (S): H 6.970 6.970 8.186 -1.216 RESID 93 (K): N 121.700 121.700 120.069 1.631 RESID 93 (K): HA 3.970 3.970 4.165 -0.195 RESID 93 (K): C 175.200 175.200 177.035 -1.835 RESID 93 (K): CA 56.700 56.700 58.484 -1.784 RESID 93 (K): CB 29.100 29.100 31.649 -2.549 RESID 93 (K): H 9.260 9.260 8.834 0.426 RESID 94 (D): N 116.700 116.700 119.550 -2.850 RESID 94 (D): HA 4.360 4.360 4.644 -0.284 RESID 94 (D): C 174.300 174.300 177.295 -2.995 RESID 94 (D): CA 53.700 53.700 56.076 -2.376 RESID 94 (D): CB 37.900 37.900 41.643 -3.743 RESID 94 (D): H 8.020 8.020 7.708 0.312 RESID 95 (I): N 109.000 109.000 113.001 -4.001 RESID 95 (I): HA 4.660 4.660 4.495 0.165 RESID 95 (I): C 170.600 170.600 174.853 -4.253 RESID 95 (I): CA 57.300 57.300 60.341 -3.041 RESID 95 (I): CB 35.200 35.200 38.746 -3.546 RESID 95 (I): H 7.240 7.240 7.571 -0.331 RESID 96 (D): N 119.800 119.800 122.439 -2.639 RESID 96 (D): HA 4.180 4.180 4.417 -0.237 RESID 96 (D): C 174.900 174.900 176.623 -1.723 RESID 96 (D): CA 53.700 53.700 54.961 -1.261 RESID 96 (D): CB 39.000 39.000 39.539 -0.539 RESID 96 (D): H 6.950 6.950 8.246 -1.296 RESID 97 (G): N 118.500 118.500 111.666 6.834 RESID 97 (G): C 170.500 170.500 173.754 -3.254 RESID 97 (G): CA 42.300 42.300 44.465 -2.165 RESID 97 (G): H 9.210 9.210 8.412 0.798 RESID 98 (I): N 121.300 121.300 121.598 -0.298 RESID 98 (I): HA 4.600 4.600 2.088 2.512 RESID 98 (I): CA 58.600 58.600 61.911 -3.311 RESID 98 (I): CB 34.700 34.700 38.522 -3.822 RESID 98 (I): H 7.660 7.660 8.191 -0.531 RESID 99 (R): HA 5.350 5.350 5.321 0.029 RESID 99 (R): C 172.200 172.200 175.534 -3.334 RESID 99 (R): CA 50.100 50.100 54.218 -4.118 RESID 99 (R): CB 30.500 30.500 33.154 -2.654 RESID 100 (V): N 114.900 114.900 115.833 -0.933 RESID 100 (V): HA 4.820 4.820 5.058 -0.238 RESID 100 (V): C 169.600 169.600 173.430 -3.830 RESID 100 (V): CA 55.200 55.200 59.527 -4.327 RESID 100 (V): CB 32.300 32.300 36.496 -4.196 RESID 100 (V): H 8.440 8.440 8.689 -0.249 RESID 101 (A): N 123.400 123.400 123.501 -0.101 RESID 101 (A): HA 5.310 5.310 5.033 0.277 RESID 101 (A): C 174.400 174.400 175.841 -1.441 RESID 101 (A): CA 46.800 46.800 50.105 -3.304 RESID 101 (A): CB 18.800 18.800 21.479 -2.679 RESID 101 (A): H 9.040 9.040 8.972 0.068 RESID 102 (L): N 120.600 120.600 119.147 1.453 RESID 102 (L): HA 4.570 4.570 5.258 -0.688 RESID 102 (L): CA 52.200 52.200 51.965 0.235 RESID 102 (L): CB 37.900 37.900 41.418 -3.518 RESID 102 (L): H 8.260 8.260 8.672 -0.412 RESID 112 (N): HA 4.580 4.580 4.714 -0.134 RESID 112 (N): C 171.900 171.900 174.902 -3.002 RESID 112 (N): CA 50.400 50.400 52.862 -2.462 RESID 112 (N): CB 36.700 36.700 38.925 -2.224 RESID 113 (D): N 120.300 120.300 121.549 -1.249 RESID 113 (D): HA 4.440 4.440 4.301 0.139 RESID 113 (D): C 173.000 173.000 175.630 -2.630 RESID 113 (D): CA 51.600 51.600 55.254 -3.654 RESID 113 (D): CB 38.100 38.100 39.775 -1.675 RESID 113 (D): H 8.040 8.040 8.847 -0.807 RESID 114 (F): N 120.100 120.100 118.125 1.975 RESID 114 (F): HA 4.610 4.610 4.665 -0.055 RESID 114 (F): C 172.200 172.200 174.991 -2.791 RESID 114 (F): CA 54.900 54.900 56.946 -2.046 RESID 114 (F): CB 36.500 36.500 39.083 -2.583 RESID 114 (F): H 8.110 8.110 8.352 -0.242 N HA C CA CB H RESID 3 (E): 3.516 -0.085 -2.987 -2.673 -4.756 0.524 RESID 4 (L): 3.666 -0.195 -2.024 -2.943 -4.978 0.495 RESID 5 (K): -0.148 0.189 -1.980 -2.659 -3.337 0.338 RESID 6 (I): -4.921 -0.581 -3.570 -3.575 -3.406 -0.861 RESID 7 (T): -1.806 0.054 -3.569 -2.562 -1.343 -0.085 RESID 8 (F): 0.506 -0.462 -2.715 -1.519 -1.905 -0.091 RESID 9 (I): 0.621 -0.294 -2.446 -2.386 -3.855 0.103 RESID 10 (L): -1.506 -0.086 -2.116 -2.565 -4.722 0.110 RESID 11 (K): -1.140 -0.100 -2.942 -1.584 -3.032 -0.394 RESID 12 (D): -2.481 -0.173 -2.225 -3.579 -3.629 -0.206 RESID 13 (G): 0.190 ----- -2.860 -2.801 ----- 0.170 RESID 14 (S): 1.940 -0.055 -4.611 -2.214 -2.661 0.201 RESID 15 (Q): -4.300 0.359 -2.564 -3.295 -2.205 -0.176 RESID 16 (K): -1.761 -0.212 -3.055 -3.078 -1.552 0.057 RESID 17 (T): 0.631 0.264 -2.811 -2.263 -1.766 -0.152 RESID 18 (Y): -0.854 0.024 ----- -2.200 -3.557 -0.226 RESID 19 (E): ----- ----- -1.523 -3.517 -3.754 ----- RESID 20 (V): -0.799 0.224 -2.523 -3.119 -2.632 0.228 RESID 21 (C): -0.491 -0.039 -2.176 -1.040 -2.926 -0.034 RESID 22 (E): -0.673 -0.526 -3.154 -3.413 -3.031 -0.261 RESID 23 (G): -2.700 ----- -3.286 -2.635 ----- -0.214 RESID 24 (E): -1.947 -0.046 -1.316 -2.029 -2.463 -0.633 RESID 25 (T): -5.146 0.721 -2.332 -4.516 -2.175 0.640 RESID 26 (I): -4.967 -0.261 -2.902 -1.102 -4.654 -0.482 RESID 27 (L): -4.300 -0.201 -4.321 -3.794 -2.176 -1.750 RESID 28 (D): 1.051 -0.183 -1.066 -2.925 -3.768 -0.454 RESID 29 (I): 1.250 -0.211 -2.440 -3.058 -1.525 -0.154 RESID 30 (A): 1.328 -0.368 -1.961 -2.689 -1.267 -0.145 RESID 31 (Q): -1.738 0.104 -1.283 -1.785 -3.694 0.693 RESID 32 (G): 1.147 ----- -3.753 -3.560 ----- -0.113 RESID 33 (H): -4.092 -0.156 -4.842 -3.158 -4.893 -0.938 RESID 34 (N): -2.700 0.009 -3.004 -1.679 -2.556 -0.369 RESID 35 (L): -2.700 0.054 -2.295 -4.078 -3.206 0.412 RESID 36 (D): -3.966 -0.170 -3.569 -3.482 -3.449 0.028 RESID 37 (M): 5.799 -0.566 -3.284 -1.488 -3.001 -0.166 RESID 38 (E): 6.422 -0.346 ----- -3.238 -2.909 0.507 RESID 51 (H): ----- ----- -3.608 -1.119 0.049 ----- RESID 53 (I): 2.099 -0.838 1.025 -0.042 -6.236 0.351 RESID 54 (V): 6.084 -0.872 -2.038 1.643 -5.875 -0.367 RESID 55 (D): 2.114 -0.129 ----- -2.877 -1.543 0.023 RESID 56 (P): ----- -0.145 -2.046 -1.761 -2.386 ----- RESID 57 (D): -0.477 -0.026 -3.271 -2.852 -4.001 0.290 RESID 58 (Y): -1.208 -0.195 -4.450 -2.421 -0.239 0.495 RESID 59 (Y): -1.828 -0.395 ----- 0.374 -1.911 -0.920 RESID 60 (D): -3.597 -0.106 -3.216 -2.579 -3.014 0.181 RESID 61 (A): -0.362 -0.297 -2.356 -2.528 -3.905 -0.245 RESID 62 (L): -4.350 -0.388 ----- -2.343 -3.516 -0.795 RESID 63 (P): ----- -0.164 -2.577 -2.339 -3.949 ----- RESID 64 (E): 5.775 -0.380 ----- -1.978 -4.357 0.198 RESID 65 (P): ----- -0.471 -1.141 0.843 -4.701 ----- RESID 66 (E): 3.316 0.205 -3.506 -4.399 -3.108 0.432 RESID 67 (D): -1.067 -0.173 -1.988 -1.343 -3.089 -0.018 RESID 68 (D): 1.067 -0.329 -1.995 -1.250 -4.795 0.124 RESID 69 (E): 4.188 0.014 -3.233 -2.547 -4.045 -0.321 RESID 70 (N): 1.140 -0.159 -1.440 -1.614 -3.296 -0.650 RESID 71 (D): -2.589 -0.087 -1.963 -2.620 -3.396 -0.178 RESID 72 (M): 2.191 0.232 0.543 -4.312 -0.281 -0.412 RESID 73 (L): 5.945 -0.482 -3.222 -1.308 -4.059 1.354 RESID 74 (D): -0.193 0.010 -2.975 -2.979 -2.398 -0.618 RESID 75 (L): -1.266 0.219 -1.870 -4.586 -2.128 -0.317 RESID 76 (A): 5.085 -0.006 -1.381 -1.179 -4.915 0.205 RESID 77 (Y): 4.875 0.059 -2.835 -1.669 -2.736 1.871 RESID 78 (G): 2.609 ----- -2.566 -1.711 ----- -0.398 RESID 79 (L): -0.145 -0.493 -2.790 -1.477 -2.854 -0.753 RESID 80 (T): -1.820 0.394 -1.343 -2.821 1.016 1.508 RESID 81 (E): -2.407 -0.102 -2.107 -2.886 -2.752 0.302 RESID 82 (T): -1.362 0.980 -1.747 -2.236 -4.191 0.171 RESID 83 (S): 2.844 0.659 -3.197 -0.873 -2.130 -1.087 RESID 84 (R): 0.042 0.091 -2.261 -4.936 -2.751 0.344 RESID 88 (Q): ----- 0.039 -2.085 -4.447 -1.146 ----- RESID 90 (K): -1.129 -0.560 -2.037 -2.355 -2.662 0.248 RESID 91 (M): -1.472 -0.240 -2.071 -3.441 -4.534 0.033 RESID 92 (S): -0.926 -0.174 -3.876 -1.839 -2.668 -1.216 RESID 93 (K): 1.631 -0.195 -1.835 -1.784 -2.549 0.426 RESID 94 (D): -2.850 -0.284 -2.995 -2.376 -3.743 0.312 RESID 95 (I): -4.001 0.165 -4.253 -3.041 -3.546 -0.331 RESID 96 (D): -2.639 -0.237 -1.723 -1.261 -0.539 -1.296 RESID 97 (G): 6.834 ----- -3.254 -2.165 ----- 0.798 RESID 98 (I): -0.298 2.512 ----- -3.311 -3.822 -0.531 RESID 99 (R): ----- 0.029 -3.334 -4.118 -2.654 ----- RESID 100 (V): -0.933 -0.238 -3.830 -4.327 -4.196 -0.249 RESID 101 (A): -0.101 0.277 -1.441 -3.304 -2.679 0.068 RESID 102 (L): 1.453 -0.688 ----- 0.235 -3.518 -0.412 RESID 112 (N): ----- -0.134 -3.002 -2.462 -2.224 ----- RESID 113 (D): -1.249 0.139 -2.630 -3.654 -1.675 -0.807 RESID 114 (F): 1.975 -0.055 -2.791 -2.046 -2.583 -0.242 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 78 Average Difference: 0.052 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 88 Average Difference: 0.070 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 2.765 ppm Count: 79 Average Difference: 2.578 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 2.744 ppm Count: 87 Average Difference: 2.464 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 3.299 ppm Count: 82 Average Difference: 3.026 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 78 Average Difference: 0.075 +/- 0.589 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.391 -0.151 RESID 2 (E): C 173.400 173.400 175.479 -2.079 RESID 2 (E): CA 53.400 53.400 55.752 -2.352 RESID 2 (E): CB 27.000 27.000 29.387 -2.387 RESID 3 (E): N 121.200 121.200 124.186 -2.986 RESID 3 (E): HA 4.380 4.380 4.491 -0.111 RESID 3 (E): C 173.000 173.000 175.867 -2.867 RESID 3 (E): CA 54.400 54.400 56.658 -2.258 RESID 3 (E): CB 27.400 27.400 30.566 -3.166 RESID 3 (E): H 8.510 8.510 8.213 0.297 RESID 4 (L): N 122.400 122.400 125.579 -3.179 RESID 4 (L): HA 4.550 4.550 4.765 -0.215 RESID 4 (L): C 172.900 172.900 174.939 -2.039 RESID 4 (L): CA 50.400 50.400 53.322 -2.922 RESID 4 (L): CB 41.700 41.700 46.573 -4.873 RESID 4 (L): H 8.460 8.460 8.942 -0.482 RESID 5 (K): N 119.300 119.300 118.524 0.776 RESID 5 (K): HA 5.420 5.420 5.245 0.175 RESID 5 (K): C 172.400 172.400 174.205 -1.805 RESID 5 (K): CA 52.300 52.300 54.847 -2.547 RESID 5 (K): CB 33.000 33.000 36.752 -3.752 RESID 5 (K): H 8.570 8.570 8.157 0.413 RESID 6 (I): N 116.900 116.900 121.465 -4.565 RESID 6 (I): HA 4.110 4.110 4.505 -0.395 RESID 6 (I): C 169.800 169.800 173.371 -3.571 RESID 6 (I): CA 55.500 55.500 59.244 -3.744 RESID 6 (I): CB 38.000 38.000 41.008 -3.008 RESID 6 (I): H 8.160 8.160 8.746 -0.586 RESID 7 (T): N 123.000 123.000 125.692 -2.692 RESID 7 (T): HA 5.220 5.220 4.967 0.253 RESID 7 (T): C 169.900 169.900 173.639 -3.739 RESID 7 (T): CA 58.400 58.400 62.074 -3.674 RESID 7 (T): CB 68.700 68.700 69.309 -0.609 RESID 7 (T): H 8.520 8.520 8.682 -0.162 RESID 8 (F): N 124.000 124.000 124.697 -0.697 RESID 8 (F): HA 5.150 5.150 5.648 -0.498 RESID 8 (F): C 172.300 172.300 175.209 -2.909 RESID 8 (F): CA 53.600 53.600 55.121 -1.521 RESID 8 (F): CB 40.100 40.100 42.040 -1.940 RESID 8 (F): H 9.290 9.290 9.272 0.018 RESID 9 (I): N 122.700 122.700 121.337 1.363 RESID 9 (I): HA 4.580 4.580 4.864 -0.284 RESID 9 (I): C 173.600 173.600 176.033 -2.433 RESID 9 (I): CA 58.200 58.200 60.670 -2.470 RESID 9 (I): CB 34.500 34.500 38.506 -4.006 RESID 9 (I): H 9.170 9.170 8.588 0.582 RESID 10 (L): N 126.700 126.700 125.431 1.269 RESID 10 (L): HA 4.320 4.320 4.438 -0.118 RESID 10 (L): C 176.500 176.500 178.898 -2.398 RESID 10 (L): CA 52.200 52.200 54.577 -2.377 RESID 10 (L): CB 37.500 37.500 42.366 -4.866 RESID 10 (L): H 9.100 9.100 8.873 0.227 RESID 11 (K): N 118.900 118.900 121.603 -2.703 RESID 11 (K): HA 3.960 3.960 3.984 -0.024 RESID 11 (K): C 174.100 174.100 177.596 -3.496 RESID 11 (K): CA 57.400 57.400 59.259 -1.859 RESID 11 (K): CB 28.900 28.900 32.433 -3.533 RESID 11 (K): H 8.520 8.520 8.648 -0.128 RESID 12 (D): N 114.400 114.400 113.949 0.451 RESID 12 (D): HA 4.520 4.520 4.565 -0.045 RESID 12 (D): C 174.500 174.500 177.161 -2.661 RESID 12 (D): CA 50.400 50.400 54.079 -3.679 RESID 12 (D): CB 37.200 37.200 40.565 -3.365 RESID 12 (D): H 7.690 7.690 7.973 -0.283 RESID 13 (G): N 109.200 109.200 107.661 1.539 RESID 13 (G): C 171.600 171.600 175.114 -3.514 RESID 13 (G): CA 42.400 42.400 44.883 -2.483 RESID 13 (G): H 8.100 8.100 7.876 0.224 RESID 14 (S): N 118.000 118.000 117.794 0.206 RESID 14 (S): HA 4.280 4.280 4.356 -0.076 RESID 14 (S): C 169.000 169.000 173.451 -4.451 RESID 14 (S): CA 56.500 56.500 59.495 -2.995 RESID 14 (S): CB 61.000 61.000 63.781 -2.781 RESID 14 (S): H 8.110 8.110 8.513 -0.403 RESID 15 (Q): N 116.300 116.300 120.588 -4.288 RESID 15 (Q): HA 5.660 5.660 5.221 0.439 RESID 15 (Q): C 173.500 173.500 176.252 -2.752 RESID 15 (Q): CA 51.700 51.700 54.998 -3.298 RESID 15 (Q): CB 29.000 29.000 31.078 -2.078 RESID 15 (Q): H 8.330 8.330 8.416 -0.086 RESID 16 (K): N 122.500 122.500 125.004 -2.504 RESID 16 (K): HA 4.330 4.330 4.636 -0.306 RESID 16 (K): C 171.300 171.300 174.511 -3.211 RESID 16 (K): CA 51.900 51.900 55.237 -3.337 RESID 16 (K): CB 34.000 34.000 35.714 -1.714 RESID 16 (K): H 8.780 8.780 8.741 0.039 RESID 17 (T): N 120.000 120.000 119.253 0.747 RESID 17 (T): HA 5.220 5.220 4.982 0.238 RESID 17 (T): C 170.500 170.500 173.769 -3.269 RESID 17 (T): CA 58.700 58.700 60.926 -2.227 RESID 17 (T): CB 67.900 67.900 69.735 -1.835 RESID 17 (T): H 8.160 8.160 8.454 -0.294 RESID 18 (Y): N 125.600 125.600 127.600 -2.000 RESID 18 (Y): HA 4.840 4.840 4.807 0.033 RESID 18 (Y): CA 53.000 53.000 54.903 -1.903 RESID 18 (Y): CB 39.100 39.100 41.746 -2.646 RESID 18 (Y): H 9.020 9.020 9.090 -0.070 RESID 19 (E): C 174.200 174.200 175.827 -1.627 RESID 19 (E): CA 52.900 52.900 56.517 -3.617 RESID 19 (E): CB 27.300 27.300 30.547 -3.247 RESID 20 (V): N 119.000 119.000 117.362 1.638 RESID 20 (V): HA 4.840 4.840 4.701 0.139 RESID 20 (V): C 171.200 171.200 173.943 -2.743 RESID 20 (V): CA 56.600 56.600 59.947 -3.347 RESID 20 (V): CB 32.700 32.700 34.332 -1.632 RESID 20 (V): H 9.160 9.160 8.585 0.575 RESID 21 (C): N 117.500 117.500 118.458 -0.958 RESID 21 (C): HA 4.760 4.760 5.428 -0.668 RESID 21 (C): C 171.400 171.400 174.691 -3.291 RESID 21 (C): CA 54.900 54.900 57.160 -2.260 RESID 21 (C): CB 27.200 27.200 31.800 -4.600 RESID 21 (C): H 8.720 8.720 8.582 0.138 RESID 22 (E): N 120.900 120.900 121.138 -0.238 RESID 22 (E): HA 3.410 3.410 3.966 -0.556 RESID 22 (E): C 174.300 174.300 177.020 -2.720 RESID 22 (E): CA 55.100 55.100 57.589 -2.489 RESID 22 (E): CB 26.800 26.800 29.602 -2.801 RESID 22 (E): H 8.540 8.540 8.157 0.383 RESID 23 (G): N 112.400 112.400 115.127 -2.727 RESID 23 (G): C 171.000 171.000 174.286 -3.286 RESID 23 (G): CA 42.400 42.400 44.924 -2.524 RESID 23 (G): H 8.720 8.720 8.902 -0.182 RESID 24 (E): N 119.600 119.600 122.788 -3.188 RESID 24 (E): HA 4.330 4.330 4.408 -0.078 RESID 24 (E): C 174.400 174.400 176.034 -1.634 RESID 24 (E): CA 54.100 54.100 55.885 -1.785 RESID 24 (E): CB 28.100 28.100 29.987 -1.887 RESID 24 (E): H 7.060 7.060 7.742 -0.682 RESID 25 (T): N 113.600 113.600 119.123 -5.523 RESID 25 (T): HA 5.510 5.510 4.676 0.834 RESID 25 (T): C 173.100 173.100 175.590 -2.490 RESID 25 (T): CA 57.000 57.000 61.834 -4.834 RESID 25 (T): CB 68.700 68.700 70.405 -1.705 RESID 25 (T): H 9.080 9.080 8.383 0.697 RESID 26 (I): N 120.300 120.300 125.258 -4.958 RESID 26 (I): HA 3.630 3.630 3.816 -0.186 RESID 26 (I): C 174.700 174.700 177.517 -2.817 RESID 26 (I): CA 63.700 63.700 64.859 -1.159 RESID 26 (I): CB 33.000 33.000 37.737 -4.737 RESID 26 (I): H 7.860 7.860 8.677 -0.817 RESID 27 (L): N 117.600 117.600 121.216 -3.616 RESID 27 (L): HA 3.750 3.750 3.935 -0.185 RESID 27 (L): C 174.000 174.000 177.956 -3.956 RESID 27 (L): CA 54.900 54.900 58.953 -4.053 RESID 27 (L): CB 39.300 39.300 41.472 -2.172 RESID 27 (L): H 6.580 6.580 8.015 -1.435 RESID 28 (D): N 120.000 120.000 119.543 0.457 RESID 28 (D): HA 4.250 4.250 4.398 -0.148 RESID 28 (D): C 177.900 177.900 178.691 -0.791 RESID 28 (D): CA 55.000 55.000 57.792 -2.792 RESID 28 (D): CB 36.900 36.900 40.332 -3.432 RESID 28 (D): H 7.880 7.880 8.486 -0.606 RESID 29 (I): N 122.100 122.100 119.571 2.529 RESID 29 (I): HA 3.740 3.740 4.096 -0.356 RESID 29 (I): C 175.700 175.700 177.792 -2.092 RESID 29 (I): CA 62.100 62.100 64.109 -2.009 RESID 29 (I): CB 36.500 36.500 38.136 -1.636 RESID 29 (I): H 8.340 8.340 8.049 0.291 RESID 30 (A): N 124.100 124.100 124.083 0.017 RESID 30 (A): HA 3.340 3.340 3.731 -0.391 RESID 30 (A): C 177.600 177.600 179.368 -1.768 RESID 30 (A): CA 52.800 52.800 55.694 -2.894 RESID 30 (A): CB 16.800 16.800 18.339 -1.539 RESID 30 (A): H 8.430 8.430 8.667 -0.237 RESID 31 (Q): N 116.000 116.000 116.499 -0.499 RESID 31 (Q): HA 4.160 4.160 4.221 -0.061 RESID 31 (Q): C 178.100 178.100 178.166 -0.066 RESID 31 (Q): CA 56.700 56.700 57.454 -0.754 RESID 31 (Q): CB 25.200 25.200 29.040 -3.840 RESID 31 (Q): H 8.760 8.760 8.476 0.284 RESID 32 (G): N 108.700 108.700 106.982 1.718 RESID 32 (G): C 171.700 171.700 175.015 -3.315 RESID 32 (G): CA 43.200 43.200 45.842 -2.642 RESID 32 (G): H 8.220 8.220 8.090 0.130 RESID 33 (H): N 115.000 115.000 119.531 -4.531 RESID 33 (H): HA 4.430 4.430 4.624 -0.194 RESID 33 (H): C 169.800 169.800 174.611 -4.811 RESID 33 (H): CA 53.400 53.400 56.545 -3.145 RESID 33 (H): CB 25.500 25.500 31.304 -5.804 RESID 33 (H): H 6.980 6.980 7.938 -0.958 RESID 34 (N): N 113.700 113.700 116.448 -2.748 RESID 34 (N): HA 4.330 4.330 4.314 0.016 RESID 34 (N): C 172.000 172.000 175.011 -3.011 RESID 34 (N): CA 52.100 52.100 53.582 -1.482 RESID 34 (N): CB 34.000 34.000 36.389 -2.389 RESID 34 (N): H 7.700 7.700 7.714 -0.014 RESID 35 (L): N 115.600 115.600 118.818 -3.218 RESID 35 (L): HA 4.250 4.250 4.203 0.047 RESID 35 (L): C 174.900 174.900 177.507 -2.607 RESID 35 (L): CA 51.300 51.300 55.421 -4.121 RESID 35 (L): CB 39.200 39.200 42.631 -3.431 RESID 35 (L): H 7.980 7.980 7.892 0.088 RESID 36 (D): N 120.100 120.100 124.403 -4.303 RESID 36 (D): HA 4.430 4.430 4.574 -0.144 RESID 36 (D): C 171.100 171.100 174.501 -3.401 RESID 36 (D): CA 51.000 51.000 54.646 -3.646 RESID 36 (D): CB 36.200 36.200 39.739 -3.539 RESID 36 (D): H 8.610 8.610 8.723 -0.113 RESID 37 (M): N 123.900 123.900 119.564 4.336 RESID 37 (M): HA 4.280 4.280 4.886 -0.606 RESID 37 (M): C 171.200 171.200 174.148 -2.948 RESID 37 (M): CA 52.800 52.800 54.840 -2.040 RESID 37 (M): CB 33.000 33.000 36.348 -3.348 RESID 37 (M): H 7.670 7.670 7.776 -0.106 RESID 38 (E): N 128.600 128.600 120.875 7.725 RESID 38 (E): HA 4.290 4.290 4.639 -0.349 RESID 38 (E): CA 53.200 53.200 55.213 -2.013 RESID 38 (E): CB 29.400 29.400 33.480 -4.080 RESID 38 (E): H 9.060 9.060 8.640 0.420 RESID 51 (H): C 170.700 170.700 175.017 -4.317 RESID 51 (H): CA 52.800 52.800 54.309 -1.509 RESID 51 (H): CB 27.700 27.700 31.255 -3.555 RESID 53 (I): N 122.200 122.200 120.106 2.094 RESID 53 (I): HA 4.010 4.010 4.891 -0.881 RESID 53 (I): C 174.400 174.400 173.654 0.746 RESID 53 (I): CA 58.700 58.700 58.434 0.266 RESID 53 (I): CB 36.300 36.300 41.966 -5.666 RESID 53 (I): H 8.800 8.800 8.425 0.375 RESID 54 (V): N 130.200 130.200 126.861 3.339 RESID 54 (V): HA 3.870 3.870 4.751 -0.881 RESID 54 (V): C 172.500 172.500 174.834 -2.334 RESID 54 (V): CA 60.900 60.900 59.765 1.135 RESID 54 (V): CB 29.600 29.600 35.021 -5.421 RESID 54 (V): H 8.380 8.380 8.727 -0.347 RESID 55 (D): N 129.100 129.100 127.463 1.637 RESID 55 (D): HA 4.590 4.590 4.680 -0.090 RESID 55 (D): CA 50.700 50.700 53.566 -2.866 RESID 55 (D): CB 40.500 40.500 41.939 -1.439 RESID 55 (D): H 8.160 8.160 8.146 0.014 RESID 56 (P): HA 4.170 4.170 4.300 -0.130 RESID 56 (P): C 174.900 174.900 177.211 -2.311 RESID 56 (P): CA 63.000 63.000 64.654 -1.654 RESID 56 (P): CB 29.400 29.400 31.695 -2.295 RESID 57 (D): N 117.100 117.100 117.436 -0.336 RESID 57 (D): HA 4.370 4.370 4.438 -0.068 RESID 57 (D): C 174.100 174.100 178.057 -3.957 RESID 57 (D): CA 53.700 53.700 56.655 -2.955 RESID 57 (D): CB 36.800 36.800 40.894 -4.094 RESID 57 (D): H 9.110 9.110 8.681 0.429 RESID 58 (Y): N 115.800 115.800 118.226 -2.426 RESID 58 (Y): HA 4.360 4.360 4.487 -0.127 RESID 58 (Y): C 173.200 173.200 177.979 -4.779 RESID 58 (Y): CA 56.700 56.700 59.320 -2.620 RESID 58 (Y): CB 38.900 38.900 38.999 -0.099 RESID 58 (Y): H 8.190 8.190 7.807 0.383 RESID 59 (Y): N 120.100 120.100 121.556 -1.456 RESID 59 (Y): HA 3.780 3.780 4.187 -0.407 RESID 59 (Y): CA 60.100 60.100 60.388 -0.288 RESID 59 (Y): CB 36.400 36.400 38.307 -1.907 RESID 59 (Y): H 7.420 7.420 8.339 -0.919 RESID 60 (D): N 115.200 115.200 118.511 -3.311 RESID 60 (D): HA 4.360 4.360 4.545 -0.185 RESID 60 (D): C 173.100 173.100 176.087 -2.987 RESID 60 (D): CA 53.400 53.400 55.791 -2.391 RESID 60 (D): CB 37.500 37.500 40.508 -3.007 RESID 60 (D): H 8.440 8.440 7.933 0.507 RESID 61 (A): N 120.200 120.200 120.751 -0.551 RESID 61 (A): HA 4.180 4.180 4.446 -0.266 RESID 61 (A): C 175.000 175.000 176.987 -1.987 RESID 61 (A): CA 49.300 49.300 52.150 -2.850 RESID 61 (A): CB 16.200 16.200 19.852 -3.652 RESID 61 (A): H 7.300 7.300 7.635 -0.335 RESID 62 (L): N 118.000 118.000 121.710 -3.710 RESID 62 (L): HA 4.290 4.290 4.648 -0.358 RESID 62 (L): CA 50.100 50.100 52.742 -2.642 RESID 62 (L): CB 38.700 38.700 42.046 -3.346 RESID 62 (L): H 6.680 6.680 7.716 -1.036 RESID 63 (P): HA 4.320 4.320 4.527 -0.207 RESID 63 (P): C 173.500 173.500 175.924 -2.424 RESID 63 (P): CA 59.700 59.700 62.076 -2.376 RESID 63 (P): CB 28.500 28.500 32.459 -3.958 RESID 64 (E): N 124.500 124.500 120.252 4.248 RESID 64 (E): HA 4.180 4.180 4.472 -0.292 RESID 64 (E): CA 52.500 52.500 54.722 -2.222 RESID 64 (E): CB 25.800 25.800 29.899 -4.099 RESID 64 (E): H 8.590 8.590 8.416 0.174 RESID 65 (P): HA 4.170 4.170 4.482 -0.312 RESID 65 (P): C 174.900 174.900 176.683 -1.783 RESID 65 (P): CA 63.000 63.000 62.583 0.417 RESID 65 (P): CB 28.500 28.500 32.485 -3.985 RESID 66 (E): N 123.300 123.300 119.273 4.027 RESID 66 (E): HA 4.330 4.330 4.071 0.259 RESID 66 (E): C 174.200 174.200 177.337 -3.137 RESID 66 (E): CA 52.500 52.500 57.037 -4.537 RESID 66 (E): CB 27.400 27.400 30.297 -2.897 RESID 66 (E): H 9.080 9.080 8.687 0.393 RESID 67 (D): N 120.100 120.100 121.226 -1.126 RESID 67 (D): HA 4.240 4.240 4.570 -0.330 RESID 67 (D): C 174.900 174.900 177.272 -2.372 RESID 67 (D): CA 55.400 55.400 56.617 -1.217 RESID 67 (D): CB 37.800 37.800 40.974 -3.174 RESID 67 (D): H 8.690 8.690 8.832 -0.142 RESID 68 (D): N 116.800 116.800 116.301 0.499 RESID 68 (D): HA 4.240 4.240 4.600 -0.360 RESID 68 (D): C 175.500 175.500 177.228 -1.728 RESID 68 (D): CA 54.300 54.300 55.507 -1.206 RESID 68 (D): CB 36.100 36.100 40.970 -4.870 RESID 68 (D): H 8.400 8.400 8.329 0.071 RESID 69 (E): N 123.600 123.600 118.263 5.337 RESID 69 (E): HA 4.150 4.150 4.270 -0.120 RESID 69 (E): C 175.200 175.200 178.362 -3.162 RESID 69 (E): CA 56.200 56.200 58.077 -1.877 RESID 69 (E): CB 26.000 26.000 30.728 -4.728 RESID 69 (E): H 7.530 7.530 7.867 -0.337 RESID 70 (N): N 119.100 119.100 119.072 0.028 RESID 70 (N): HA 4.360 4.360 4.451 -0.091 RESID 70 (N): C 175.200 175.200 176.759 -1.559 RESID 70 (N): CA 53.700 53.700 55.862 -2.162 RESID 70 (N): CB 34.800 34.800 37.695 -2.895 RESID 70 (N): H 7.960 7.960 8.775 -0.815 RESID 71 (D): N 118.400 118.400 119.861 -1.461 RESID 71 (D): HA 4.250 4.250 4.429 -0.179 RESID 71 (D): C 176.000 176.000 177.820 -1.820 RESID 71 (D): CA 54.600 54.600 56.953 -2.353 RESID 71 (D): CB 37.500 37.500 40.788 -3.288 RESID 71 (D): H 8.250 8.250 8.153 0.097 RESID 72 (M): N 117.300 117.300 116.571 0.729 RESID 72 (M): HA 4.370 4.370 4.113 0.257 RESID 72 (M): C 177.800 177.800 177.357 0.443 RESID 72 (M): CA 53.700 53.700 58.469 -4.769 RESID 72 (M): CB 32.400 32.400 32.733 -0.333 RESID 72 (M): H 7.240 7.240 7.551 -0.311 RESID 73 (L): N 123.000 123.000 119.622 3.378 RESID 73 (L): HA 3.760 3.760 4.087 -0.327 RESID 73 (L): C 175.700 175.700 178.993 -3.293 RESID 73 (L): CA 54.900 54.900 57.132 -2.232 RESID 73 (L): CB 38.100 38.100 41.530 -3.430 RESID 73 (L): H 8.600 8.600 7.188 1.412 RESID 74 (D): N 118.500 118.500 119.144 -0.644 RESID 74 (D): HA 4.340 4.340 4.405 -0.065 RESID 74 (D): C 174.700 174.700 177.916 -3.216 RESID 74 (D): CA 54.300 54.300 56.840 -2.540 RESID 74 (D): CB 38.200 38.200 40.384 -2.184 RESID 74 (D): H 7.250 7.250 7.710 -0.460 RESID 75 (L): N 116.300 116.300 118.125 -1.825 RESID 75 (L): HA 4.300 4.300 4.142 0.158 RESID 75 (L): C 174.500 174.500 177.122 -2.622 RESID 75 (L): CA 51.300 51.300 55.718 -4.418 RESID 75 (L): CB 39.600 39.600 41.829 -2.229 RESID 75 (L): H 7.000 7.000 7.310 -0.310 RESID 76 (A): N 124.600 124.600 120.775 3.825 RESID 76 (A): HA 4.100 4.100 4.427 -0.327 RESID 76 (A): C 174.200 174.200 176.094 -1.894 RESID 76 (A): CA 49.500 49.500 50.792 -1.292 RESID 76 (A): CB 15.200 15.200 20.488 -5.288 RESID 76 (A): H 7.590 7.590 7.405 0.185 RESID 77 (Y): N 122.900 122.900 123.197 -0.297 RESID 77 (Y): HA 4.430 4.430 4.285 0.145 RESID 77 (Y): C 174.100 174.100 177.238 -3.138 RESID 77 (Y): CA 54.900 54.900 59.345 -4.445 RESID 77 (Y): CB 35.900 35.900 39.236 -3.336 RESID 77 (Y): H 8.150 8.150 8.499 -0.349 RESID 78 (G): N 112.900 112.900 113.335 -0.435 RESID 78 (G): C 171.800 171.800 173.542 -1.742 RESID 78 (G): CA 43.700 43.700 44.396 -0.696 RESID 78 (G): H 8.320 8.320 7.599 0.721 RESID 79 (L): N 119.300 119.300 119.137 0.163 RESID 79 (L): HA 3.790 3.790 4.233 -0.443 RESID 79 (L): C 174.000 174.000 176.520 -2.520 RESID 79 (L): CA 54.000 54.000 55.007 -1.007 RESID 79 (L): CB 39.900 39.900 42.576 -2.676 RESID 79 (L): H 7.120 7.120 7.873 -0.753 RESID 80 (T): N 118.500 118.500 120.576 -2.076 RESID 80 (T): HA 4.860 4.860 4.416 0.444 RESID 80 (T): C 173.300 173.300 175.415 -2.115 RESID 80 (T): CA 57.600 57.600 60.949 -3.349 RESID 80 (T): CB 71.000 71.000 69.968 1.032 RESID 80 (T): H 9.240 9.240 7.947 1.293 RESID 81 (E): N 118.000 118.000 120.341 -2.341 RESID 81 (E): HA 4.110 4.110 4.075 0.035 RESID 81 (E): C 173.900 173.900 176.790 -2.890 RESID 81 (E): CA 55.400 55.400 58.703 -3.303 RESID 81 (E): CB 26.700 26.700 29.250 -2.550 RESID 81 (E): H 9.020 9.020 8.793 0.227 RESID 82 (T): N 106.400 106.400 104.798 1.602 RESID 82 (T): HA 3.950 3.950 2.800 1.150 RESID 82 (T): C 171.700 171.700 173.822 -2.122 RESID 82 (T): CA 56.800 56.800 59.700 -2.900 RESID 82 (T): CB 63.800 63.800 68.733 -4.933 RESID 82 (T): H 7.630 7.630 7.415 0.215 RESID 83 (S): N 121.500 121.500 118.228 3.272 RESID 83 (S): HA 5.080 5.080 4.615 0.465 RESID 83 (S): C 170.900 170.900 174.325 -3.425 RESID 83 (S): CA 59.000 59.000 59.055 -0.055 RESID 83 (S): CB 61.700 61.700 63.919 -2.219 RESID 83 (S): H 6.930 6.930 7.521 -0.591 RESID 84 (R): N 119.300 119.300 126.104 -6.804 RESID 84 (R): HA 4.870 4.870 4.884 -0.014 RESID 84 (R): C 172.400 172.400 174.367 -1.967 RESID 84 (R): CA 49.300 49.300 53.265 -3.965 RESID 84 (R): CB 32.400 32.400 34.310 -1.910 RESID 84 (R): H 9.280 9.280 9.233 0.047 RESID 88 (Q): HA 4.430 4.430 4.253 0.177 RESID 88 (Q): C 172.500 172.500 176.015 -3.515 RESID 88 (Q): CA 51.000 51.000 57.043 -6.043 RESID 88 (Q): CB 27.000 27.000 29.511 -2.511 RESID 90 (K): N 123.700 123.700 126.372 -2.672 RESID 90 (K): HA 4.450 4.450 5.144 -0.694 RESID 90 (K): C 173.500 173.500 175.435 -1.935 RESID 90 (K): CA 51.500 51.500 53.550 -2.050 RESID 90 (K): CB 31.900 31.900 35.249 -3.349 RESID 90 (K): H 8.330 8.330 8.007 0.323 RESID 91 (M): N 118.200 118.200 119.421 -1.221 RESID 91 (M): HA 4.330 4.330 4.688 -0.358 RESID 91 (M): C 174.300 174.300 175.603 -1.303 RESID 91 (M): CA 51.800 51.800 54.859 -3.059 RESID 91 (M): CB 27.200 27.200 32.493 -5.293 RESID 91 (M): H 8.620 8.620 8.522 0.098 RESID 92 (S): N 117.000 117.000 115.668 1.332 RESID 92 (S): HA 4.610 4.610 5.007 -0.397 RESID 92 (S): C 171.300 171.300 175.196 -3.896 RESID 92 (S): CA 54.000 54.000 57.009 -3.009 RESID 92 (S): CB 63.700 63.700 67.162 -3.462 RESID 92 (S): H 6.970 6.970 8.265 -1.295 RESID 93 (K): N 121.700 121.700 122.761 -1.061 RESID 93 (K): HA 3.970 3.970 4.029 -0.059 RESID 93 (K): C 175.200 175.200 177.804 -2.604 RESID 93 (K): CA 56.700 56.700 59.508 -2.808 RESID 93 (K): CB 29.100 29.100 32.225 -3.125 RESID 93 (K): H 9.260 9.260 8.986 0.274 RESID 94 (D): N 116.700 116.700 118.845 -2.145 RESID 94 (D): HA 4.360 4.360 4.603 -0.243 RESID 94 (D): C 174.300 174.300 177.191 -2.891 RESID 94 (D): CA 53.700 53.700 56.692 -2.992 RESID 94 (D): CB 37.900 37.900 40.583 -2.683 RESID 94 (D): H 8.020 8.020 8.283 -0.263 RESID 95 (I): N 109.000 109.000 113.281 -4.281 RESID 95 (I): HA 4.660 4.660 4.459 0.201 RESID 95 (I): C 170.600 170.600 174.857 -4.257 RESID 95 (I): CA 57.300 57.300 60.412 -3.112 RESID 95 (I): CB 35.200 35.200 38.314 -3.114 RESID 95 (I): H 7.240 7.240 7.618 -0.378 RESID 96 (D): N 119.800 119.800 122.529 -2.729 RESID 96 (D): HA 4.180 4.180 4.426 -0.246 RESID 96 (D): C 174.900 174.900 176.727 -1.827 RESID 96 (D): CA 53.700 53.700 55.101 -1.401 RESID 96 (D): CB 39.000 39.000 39.785 -0.785 RESID 96 (D): H 6.950 6.950 7.707 -0.757 RESID 97 (G): N 118.500 118.500 114.811 3.689 RESID 97 (G): C 170.500 170.500 173.994 -3.494 RESID 97 (G): CA 42.300 42.300 44.388 -2.088 RESID 97 (G): H 9.210 9.210 8.292 0.918 RESID 98 (I): N 121.300 121.300 121.014 0.286 RESID 98 (I): HA 4.600 4.600 2.331 2.269 RESID 98 (I): CA 58.600 58.600 61.822 -3.222 RESID 98 (I): CB 34.700 34.700 38.661 -3.961 RESID 98 (I): H 7.660 7.660 7.830 -0.170 RESID 99 (R): HA 5.350 5.350 5.292 0.058 RESID 99 (R): C 172.200 172.200 175.078 -2.878 RESID 99 (R): CA 50.100 50.100 54.310 -4.210 RESID 99 (R): CB 30.500 30.500 33.336 -2.836 RESID 100 (V): N 114.900 114.900 116.803 -1.903 RESID 100 (V): HA 4.820 4.820 5.091 -0.271 RESID 100 (V): C 169.600 169.600 173.498 -3.898 RESID 100 (V): CA 55.200 55.200 59.850 -4.650 RESID 100 (V): CB 32.300 32.300 36.084 -3.784 RESID 100 (V): H 8.440 8.440 8.809 -0.369 RESID 101 (A): N 123.400 123.400 123.316 0.084 RESID 101 (A): HA 5.310 5.310 4.837 0.473 RESID 101 (A): C 174.400 174.400 175.692 -1.292 RESID 101 (A): CA 46.800 46.800 49.871 -3.071 RESID 101 (A): CB 18.800 18.800 21.347 -2.547 RESID 101 (A): H 9.040 9.040 8.770 0.270 RESID 102 (L): N 120.600 120.600 120.946 -0.346 RESID 102 (L): HA 4.570 4.570 4.900 -0.330 RESID 102 (L): CA 52.200 52.200 52.051 0.149 RESID 102 (L): CB 37.900 37.900 45.929 -8.029 RESID 102 (L): H 8.260 8.260 7.898 0.362 RESID 112 (N): HA 4.580 4.580 4.792 -0.212 RESID 112 (N): C 171.900 171.900 174.352 -2.452 RESID 112 (N): CA 50.400 50.400 52.849 -2.449 RESID 112 (N): CB 36.700 36.700 39.424 -2.724 RESID 113 (D): N 120.300 120.300 118.049 2.251 RESID 113 (D): HA 4.440 4.440 4.954 -0.514 RESID 113 (D): C 173.000 173.000 175.211 -2.211 RESID 113 (D): CA 51.600 51.600 53.118 -1.518 RESID 113 (D): CB 38.100 38.100 40.853 -2.753 RESID 113 (D): H 8.040 8.040 8.665 -0.625 RESID 114 (F): N 120.100 120.100 120.213 -0.113 RESID 114 (F): HA 4.610 4.610 4.452 0.158 RESID 114 (F): C 172.200 172.200 175.885 -3.685 RESID 114 (F): CA 54.900 54.900 58.560 -3.660 RESID 114 (F): CB 36.500 36.500 39.978 -3.478 RESID 114 (F): H 8.110 8.110 7.863 0.247 N HA C CA CB H RESID 3 (E): -2.986 -0.111 -2.867 -2.258 -3.166 0.297 RESID 4 (L): -3.179 -0.215 -2.039 -2.922 -4.873 -0.482 RESID 5 (K): 0.776 0.175 -1.805 -2.547 -3.752 0.413 RESID 6 (I): -4.565 -0.395 -3.571 -3.744 -3.008 -0.586 RESID 7 (T): -2.692 0.253 -3.739 -3.674 -0.609 -0.162 RESID 8 (F): -0.697 -0.498 -2.909 -1.521 -1.940 0.018 RESID 9 (I): 1.363 -0.284 -2.433 -2.470 -4.006 0.582 RESID 10 (L): 1.269 -0.118 -2.398 -2.377 -4.866 0.227 RESID 11 (K): -2.703 -0.024 -3.496 -1.859 -3.533 -0.128 RESID 12 (D): 0.451 -0.045 -2.661 -3.679 -3.365 -0.283 RESID 13 (G): 1.539 ----- -3.514 -2.483 ----- 0.224 RESID 14 (S): 0.206 -0.076 -4.451 -2.995 -2.781 -0.403 RESID 15 (Q): -4.288 0.439 -2.752 -3.298 -2.078 -0.086 RESID 16 (K): -2.504 -0.306 -3.211 -3.337 -1.714 0.039 RESID 17 (T): 0.747 0.238 -3.269 -2.227 -1.835 -0.294 RESID 18 (Y): -2.000 0.033 ----- -1.903 -2.646 -0.070 RESID 19 (E): ----- ----- -1.627 -3.617 -3.247 ----- RESID 20 (V): 1.638 0.139 -2.743 -3.347 -1.632 0.575 RESID 21 (C): -0.958 -0.668 -3.291 -2.260 -4.600 0.138 RESID 22 (E): -0.238 -0.556 -2.720 -2.489 -2.801 0.383 RESID 23 (G): -2.727 ----- -3.286 -2.524 ----- -0.182 RESID 24 (E): -3.188 -0.078 -1.634 -1.785 -1.887 -0.682 RESID 25 (T): -5.523 0.834 -2.490 -4.834 -1.705 0.697 RESID 26 (I): -4.958 -0.186 -2.817 -1.159 -4.737 -0.817 RESID 27 (L): -3.616 -0.185 -3.956 -4.053 -2.172 -1.435 RESID 28 (D): 0.457 -0.148 -0.791 -2.792 -3.432 -0.606 RESID 29 (I): 2.529 -0.356 -2.092 -2.009 -1.636 0.291 RESID 30 (A): 0.017 -0.391 -1.768 -2.894 -1.539 -0.237 RESID 31 (Q): -0.499 -0.061 -0.066 -0.754 -3.840 0.284 RESID 32 (G): 1.718 ----- -3.315 -2.642 ----- 0.130 RESID 33 (H): -4.531 -0.194 -4.811 -3.145 -5.804 -0.958 RESID 34 (N): -2.748 0.016 -3.011 -1.482 -2.389 -0.014 RESID 35 (L): -3.218 0.047 -2.607 -4.121 -3.431 0.088 RESID 36 (D): -4.303 -0.144 -3.401 -3.646 -3.539 -0.113 RESID 37 (M): 4.336 -0.606 -2.948 -2.040 -3.348 -0.106 RESID 38 (E): 7.725 -0.349 ----- -2.013 -4.080 0.420 RESID 51 (H): ----- ----- -4.317 -1.509 -3.555 ----- RESID 53 (I): 2.094 -0.881 0.746 0.266 -5.666 0.375 RESID 54 (V): 3.339 -0.881 -2.334 1.135 -5.421 -0.347 RESID 55 (D): 1.637 -0.090 ----- -2.866 -1.439 0.014 RESID 56 (P): ----- -0.130 -2.311 -1.654 -2.295 ----- RESID 57 (D): -0.336 -0.068 -3.957 -2.955 -4.094 0.429 RESID 58 (Y): -2.426 -0.127 -4.779 -2.620 -0.099 0.383 RESID 59 (Y): -1.456 -0.407 ----- -0.288 -1.907 -0.919 RESID 60 (D): -3.311 -0.185 -2.987 -2.391 -3.007 0.507 RESID 61 (A): -0.551 -0.266 -1.987 -2.850 -3.652 -0.335 RESID 62 (L): -3.710 -0.358 ----- -2.642 -3.346 -1.036 RESID 63 (P): ----- -0.207 -2.424 -2.376 -3.958 ----- RESID 64 (E): 4.248 -0.292 ----- -2.222 -4.099 0.174 RESID 65 (P): ----- -0.312 -1.783 0.417 -3.985 ----- RESID 66 (E): 4.027 0.259 -3.137 -4.537 -2.897 0.393 RESID 67 (D): -1.126 -0.330 -2.372 -1.217 -3.174 -0.142 RESID 68 (D): 0.499 -0.360 -1.728 -1.206 -4.870 0.071 RESID 69 (E): 5.337 -0.120 -3.162 -1.877 -4.728 -0.337 RESID 70 (N): 0.028 -0.091 -1.559 -2.162 -2.895 -0.815 RESID 71 (D): -1.461 -0.179 -1.820 -2.353 -3.288 0.097 RESID 72 (M): 0.729 0.257 0.443 -4.769 -0.333 -0.311 RESID 73 (L): 3.378 -0.327 -3.293 -2.232 -3.430 1.412 RESID 74 (D): -0.644 -0.065 -3.216 -2.540 -2.184 -0.460 RESID 75 (L): -1.825 0.158 -2.622 -4.418 -2.229 -0.310 RESID 76 (A): 3.825 -0.327 -1.894 -1.292 -5.288 0.185 RESID 77 (Y): -0.297 0.145 -3.138 -4.445 -3.336 -0.349 RESID 78 (G): -0.435 ----- -1.742 -0.696 ----- 0.721 RESID 79 (L): 0.163 -0.443 -2.520 -1.007 -2.676 -0.753 RESID 80 (T): -2.076 0.444 -2.115 -3.349 1.032 1.293 RESID 81 (E): -2.341 0.035 -2.890 -3.303 -2.550 0.227 RESID 82 (T): 1.602 1.150 -2.122 -2.900 -4.933 0.215 RESID 83 (S): 3.272 0.465 -3.425 -0.055 -2.219 -0.591 RESID 84 (R): -6.804 -0.014 -1.967 -3.965 -1.910 0.047 RESID 88 (Q): ----- 0.177 -3.515 -6.043 -2.511 ----- RESID 90 (K): -2.672 -0.694 -1.935 -2.050 -3.349 0.323 RESID 91 (M): -1.221 -0.358 -1.303 -3.059 -5.293 0.098 RESID 92 (S): 1.332 -0.397 -3.896 -3.009 -3.462 -1.295 RESID 93 (K): -1.061 -0.059 -2.604 -2.808 -3.125 0.274 RESID 94 (D): -2.145 -0.243 -2.891 -2.992 -2.683 -0.263 RESID 95 (I): -4.281 0.201 -4.257 -3.112 -3.114 -0.378 RESID 96 (D): -2.729 -0.246 -1.827 -1.401 -0.785 -0.757 RESID 97 (G): 3.689 ----- -3.494 -2.088 ----- 0.918 RESID 98 (I): 0.286 2.269 ----- -3.222 -3.961 -0.170 RESID 99 (R): ----- 0.058 -2.878 -4.210 -2.836 ----- RESID 100 (V): -1.903 -0.271 -3.898 -4.650 -3.784 -0.369 RESID 101 (A): 0.084 0.473 -1.292 -3.071 -2.547 0.270 RESID 102 (L): -0.346 -0.330 ----- 0.149 -8.029 0.362 RESID 112 (N): ----- -0.212 -2.452 -2.449 -2.724 ----- RESID 113 (D): 2.251 -0.514 -2.211 -1.518 -2.753 -0.625 RESID 114 (F): -0.113 0.158 -3.685 -3.660 -3.478 0.247 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 78 Average Difference: 0.523 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 88 Average Difference: 0.067 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 2.839 ppm Count: 79 Average Difference: 2.647 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 2.815 ppm Count: 87 Average Difference: 2.521 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 3.406 ppm Count: 82 Average Difference: 3.113 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 78 Average Difference: 0.056 +/- 0.526 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.277 -0.037 RESID 2 (E): C 173.400 173.400 176.229 -2.829 RESID 2 (E): CA 53.400 53.400 56.572 -3.172 RESID 2 (E): CB 27.000 27.000 31.065 -4.065 RESID 3 (E): N 121.200 121.200 121.584 -0.384 RESID 3 (E): HA 4.380 4.380 4.524 -0.144 RESID 3 (E): C 173.000 173.000 176.039 -3.039 RESID 3 (E): CA 54.400 54.400 56.008 -1.608 RESID 3 (E): CB 27.400 27.400 30.747 -3.347 RESID 3 (E): H 8.510 8.510 8.506 0.004 RESID 4 (L): N 122.400 122.400 124.420 -2.020 RESID 4 (L): HA 4.550 4.550 4.988 -0.438 RESID 4 (L): C 172.900 172.900 175.337 -2.437 RESID 4 (L): CA 50.400 50.400 53.534 -3.134 RESID 4 (L): CB 41.700 41.700 45.655 -3.955 RESID 4 (L): H 8.460 8.460 8.897 -0.437 RESID 5 (K): N 119.300 119.300 120.995 -1.695 RESID 5 (K): HA 5.420 5.420 5.508 -0.088 RESID 5 (K): C 172.400 172.400 174.894 -2.494 RESID 5 (K): CA 52.300 52.300 54.391 -2.091 RESID 5 (K): CB 33.000 33.000 36.055 -3.055 RESID 5 (K): H 8.570 8.570 8.461 0.109 RESID 6 (I): N 116.900 116.900 121.992 -5.092 RESID 6 (I): HA 4.110 4.110 4.594 -0.484 RESID 6 (I): C 169.800 169.800 173.421 -3.621 RESID 6 (I): CA 55.500 55.500 59.392 -3.893 RESID 6 (I): CB 38.000 38.000 41.205 -3.205 RESID 6 (I): H 8.160 8.160 8.971 -0.811 RESID 7 (T): N 123.000 123.000 125.429 -2.429 RESID 7 (T): HA 5.220 5.220 4.995 0.225 RESID 7 (T): C 169.900 169.900 173.525 -3.625 RESID 7 (T): CA 58.400 58.400 61.305 -2.905 RESID 7 (T): CB 68.700 68.700 69.642 -0.942 RESID 7 (T): H 8.520 8.520 8.596 -0.076 RESID 8 (F): N 124.000 124.000 124.328 -0.328 RESID 8 (F): HA 5.150 5.150 5.441 -0.291 RESID 8 (F): C 172.300 172.300 175.129 -2.829 RESID 8 (F): CA 53.600 53.600 55.553 -1.953 RESID 8 (F): CB 40.100 40.100 42.268 -2.168 RESID 8 (F): H 9.290 9.290 9.274 0.016 RESID 9 (I): N 122.700 122.700 122.109 0.591 RESID 9 (I): HA 4.580 4.580 4.659 -0.079 RESID 9 (I): C 173.600 173.600 176.060 -2.460 RESID 9 (I): CA 58.200 58.200 60.786 -2.586 RESID 9 (I): CB 34.500 34.500 37.993 -3.493 RESID 9 (I): H 9.170 9.170 8.221 0.949 RESID 10 (L): N 126.700 126.700 127.820 -1.120 RESID 10 (L): HA 4.320 4.320 4.206 0.114 RESID 10 (L): C 176.500 176.500 178.916 -2.416 RESID 10 (L): CA 52.200 52.200 55.328 -3.128 RESID 10 (L): CB 37.500 37.500 42.178 -4.678 RESID 10 (L): H 9.100 9.100 8.835 0.265 RESID 11 (K): N 118.900 118.900 122.502 -3.602 RESID 11 (K): HA 3.960 3.960 4.102 -0.142 RESID 11 (K): C 174.100 174.100 177.275 -3.175 RESID 11 (K): CA 57.400 57.400 58.775 -1.375 RESID 11 (K): CB 28.900 28.900 32.335 -3.435 RESID 11 (K): H 8.520 8.520 8.896 -0.376 RESID 12 (D): N 114.400 114.400 116.178 -1.778 RESID 12 (D): HA 4.520 4.520 4.672 -0.152 RESID 12 (D): C 174.500 174.500 177.034 -2.534 RESID 12 (D): CA 50.400 50.400 54.199 -3.799 RESID 12 (D): CB 37.200 37.200 40.430 -3.230 RESID 12 (D): H 7.690 7.690 7.950 -0.260 RESID 13 (G): N 109.200 109.200 108.602 0.598 RESID 13 (G): C 171.600 171.600 174.665 -3.065 RESID 13 (G): CA 42.400 42.400 45.451 -3.051 RESID 13 (G): H 8.100 8.100 7.873 0.227 RESID 14 (S): N 118.000 118.000 116.301 1.699 RESID 14 (S): HA 4.280 4.280 4.407 -0.127 RESID 14 (S): C 169.000 169.000 173.875 -4.875 RESID 14 (S): CA 56.500 56.500 58.854 -2.354 RESID 14 (S): CB 61.000 61.000 63.824 -2.824 RESID 14 (S): H 8.110 8.110 7.916 0.194 RESID 15 (Q): N 116.300 116.300 120.014 -3.714 RESID 15 (Q): HA 5.660 5.660 5.284 0.376 RESID 15 (Q): C 173.500 173.500 175.959 -2.459 RESID 15 (Q): CA 51.700 51.700 54.989 -3.289 RESID 15 (Q): CB 29.000 29.000 31.282 -2.282 RESID 15 (Q): H 8.330 8.330 8.506 -0.176 RESID 16 (K): N 122.500 122.500 124.881 -2.381 RESID 16 (K): HA 4.330 4.330 4.636 -0.306 RESID 16 (K): C 171.300 171.300 174.556 -3.256 RESID 16 (K): CA 51.900 51.900 55.273 -3.373 RESID 16 (K): CB 34.000 34.000 35.557 -1.557 RESID 16 (K): H 8.780 8.780 8.665 0.115 RESID 17 (T): N 120.000 120.000 120.112 -0.112 RESID 17 (T): HA 5.220 5.220 4.980 0.240 RESID 17 (T): C 170.500 170.500 173.761 -3.261 RESID 17 (T): CA 58.700 58.700 60.830 -2.130 RESID 17 (T): CB 67.900 67.900 69.445 -1.545 RESID 17 (T): H 8.160 8.160 8.477 -0.317 RESID 18 (Y): N 125.600 125.600 127.085 -1.485 RESID 18 (Y): HA 4.840 4.840 4.862 -0.022 RESID 18 (Y): CA 53.000 53.000 54.910 -1.910 RESID 18 (Y): CB 39.100 39.100 42.393 -3.293 RESID 18 (Y): H 9.020 9.020 9.131 -0.111 RESID 19 (E): C 174.200 174.200 175.632 -1.432 RESID 19 (E): CA 52.900 52.900 55.227 -2.327 RESID 19 (E): CB 27.300 27.300 31.762 -4.462 RESID 20 (V): N 119.000 119.000 118.026 0.974 RESID 20 (V): HA 4.840 4.840 4.631 0.209 RESID 20 (V): C 171.200 171.200 174.209 -3.009 RESID 20 (V): CA 56.600 56.600 60.021 -3.421 RESID 20 (V): CB 32.700 32.700 34.815 -2.115 RESID 20 (V): H 9.160 9.160 9.282 -0.122 RESID 21 (C): N 117.500 117.500 120.328 -2.828 RESID 21 (C): HA 4.760 4.760 4.693 0.067 RESID 21 (C): C 171.400 171.400 175.313 -3.913 RESID 21 (C): CA 54.900 54.900 57.427 -2.527 RESID 21 (C): CB 27.200 27.200 29.666 -2.466 RESID 21 (C): H 8.720 8.720 8.637 0.083 RESID 22 (E): N 120.900 120.900 123.759 -2.859 RESID 22 (E): HA 3.410 3.410 3.996 -0.586 RESID 22 (E): C 174.300 174.300 176.943 -2.643 RESID 22 (E): CA 55.100 55.100 58.348 -3.248 RESID 22 (E): CB 26.800 26.800 29.889 -3.088 RESID 22 (E): H 8.540 8.540 8.861 -0.321 RESID 23 (G): N 112.400 112.400 115.063 -2.663 RESID 23 (G): C 171.000 171.000 174.510 -3.510 RESID 23 (G): CA 42.400 42.400 44.916 -2.516 RESID 23 (G): H 8.720 8.720 8.854 -0.134 RESID 24 (E): N 119.600 119.600 122.072 -2.472 RESID 24 (E): HA 4.330 4.330 4.378 -0.048 RESID 24 (E): C 174.400 174.400 176.345 -1.945 RESID 24 (E): CA 54.100 54.100 56.758 -2.658 RESID 24 (E): CB 28.100 28.100 30.000 -1.900 RESID 24 (E): H 7.060 7.060 7.728 -0.668 RESID 25 (T): N 113.600 113.600 118.445 -4.845 RESID 25 (T): HA 5.510 5.510 4.734 0.776 RESID 25 (T): C 173.100 173.100 175.623 -2.523 RESID 25 (T): CA 57.000 57.000 61.431 -4.431 RESID 25 (T): CB 68.700 68.700 70.441 -1.740 RESID 25 (T): H 9.080 9.080 8.491 0.589 RESID 26 (I): N 120.300 120.300 123.294 -2.994 RESID 26 (I): HA 3.630 3.630 3.914 -0.284 RESID 26 (I): C 174.700 174.700 177.842 -3.142 RESID 26 (I): CA 63.700 63.700 63.115 0.585 RESID 26 (I): CB 33.000 33.000 36.753 -3.753 RESID 26 (I): H 7.860 7.860 8.182 -0.322 RESID 27 (L): N 117.600 117.600 120.778 -3.178 RESID 27 (L): HA 3.750 3.750 4.011 -0.261 RESID 27 (L): C 174.000 174.000 177.901 -3.901 RESID 27 (L): CA 54.900 54.900 57.920 -3.020 RESID 27 (L): CB 39.300 39.300 41.681 -2.381 RESID 27 (L): H 6.580 6.580 8.105 -1.525 RESID 28 (D): N 120.000 120.000 120.008 -0.008 RESID 28 (D): HA 4.250 4.250 4.461 -0.211 RESID 28 (D): C 177.900 177.900 178.802 -0.902 RESID 28 (D): CA 55.000 55.000 57.553 -2.553 RESID 28 (D): CB 36.900 36.900 40.637 -3.737 RESID 28 (D): H 7.880 7.880 8.277 -0.397 RESID 29 (I): N 122.100 122.100 121.120 0.980 RESID 29 (I): HA 3.740 3.740 3.996 -0.256 RESID 29 (I): C 175.700 175.700 177.622 -1.922 RESID 29 (I): CA 62.100 62.100 64.351 -2.251 RESID 29 (I): CB 36.500 36.500 37.952 -1.452 RESID 29 (I): H 8.340 8.340 8.241 0.099 RESID 30 (A): N 124.100 124.100 124.156 -0.056 RESID 30 (A): HA 3.340 3.340 3.677 -0.337 RESID 30 (A): C 177.600 177.600 179.418 -1.818 RESID 30 (A): CA 52.800 52.800 55.637 -2.837 RESID 30 (A): CB 16.800 16.800 18.080 -1.280 RESID 30 (A): H 8.430 8.430 8.261 0.169 RESID 31 (Q): N 116.000 116.000 116.685 -0.685 RESID 31 (Q): HA 4.160 4.160 4.252 -0.092 RESID 31 (Q): C 178.100 178.100 179.031 -0.931 RESID 31 (Q): CA 56.700 56.700 58.100 -1.401 RESID 31 (Q): CB 25.200 25.200 28.696 -3.496 RESID 31 (Q): H 8.760 8.760 8.453 0.307 RESID 32 (G): N 108.700 108.700 107.385 1.315 RESID 32 (G): C 171.700 171.700 175.191 -3.491 RESID 32 (G): CA 43.200 43.200 46.421 -3.221 RESID 32 (G): H 8.220 8.220 7.871 0.349 RESID 33 (H): N 115.000 115.000 119.006 -4.006 RESID 33 (H): HA 4.430 4.430 4.698 -0.268 RESID 33 (H): C 169.800 169.800 174.443 -4.643 RESID 33 (H): CA 53.400 53.400 56.507 -3.107 RESID 33 (H): CB 25.500 25.500 30.861 -5.361 RESID 33 (H): H 6.980 6.980 7.982 -1.002 RESID 34 (N): N 113.700 113.700 117.414 -3.714 RESID 34 (N): HA 4.330 4.330 4.527 -0.197 RESID 34 (N): C 172.000 172.000 175.232 -3.232 RESID 34 (N): CA 52.100 52.100 54.238 -2.138 RESID 34 (N): CB 34.000 34.000 36.693 -2.693 RESID 34 (N): H 7.700 7.700 7.607 0.093 RESID 35 (L): N 115.600 115.600 119.113 -3.513 RESID 35 (L): HA 4.250 4.250 4.216 0.034 RESID 35 (L): C 174.900 174.900 176.362 -1.462 RESID 35 (L): CA 51.300 51.300 55.853 -4.553 RESID 35 (L): CB 39.200 39.200 42.205 -3.005 RESID 35 (L): H 7.980 7.980 7.714 0.266 RESID 36 (D): N 120.100 120.100 125.776 -5.676 RESID 36 (D): HA 4.430 4.430 4.788 -0.358 RESID 36 (D): C 171.100 171.100 175.139 -4.039 RESID 36 (D): CA 51.000 51.000 53.464 -2.463 RESID 36 (D): CB 36.200 36.200 39.819 -3.619 RESID 36 (D): H 8.610 8.610 8.662 -0.053 RESID 37 (M): N 123.900 123.900 122.084 1.816 RESID 37 (M): HA 4.280 4.280 4.803 -0.523 RESID 37 (M): C 171.200 171.200 175.752 -4.552 RESID 37 (M): CA 52.800 52.800 55.083 -2.283 RESID 37 (M): CB 33.000 33.000 34.022 -1.022 RESID 37 (M): H 7.670 7.670 7.526 0.144 RESID 38 (E): N 128.600 128.600 123.364 5.236 RESID 38 (E): HA 4.290 4.290 3.852 0.438 RESID 38 (E): CA 53.200 53.200 58.268 -5.068 RESID 38 (E): CB 29.400 29.400 29.265 0.136 RESID 38 (E): H 9.060 9.060 8.902 0.158 RESID 51 (H): C 170.700 170.700 172.546 -1.846 RESID 51 (H): CA 52.800 52.800 53.894 -1.094 RESID 51 (H): CB 27.700 27.700 28.881 -1.181 RESID 53 (I): N 122.200 122.200 120.891 1.309 RESID 53 (I): HA 4.010 4.010 4.917 -0.907 RESID 53 (I): C 174.400 174.400 173.167 1.233 RESID 53 (I): CA 58.700 58.700 58.684 0.016 RESID 53 (I): CB 36.300 36.300 42.486 -6.186 RESID 53 (I): H 8.800 8.800 8.846 -0.046 RESID 54 (V): N 130.200 130.200 125.221 4.979 RESID 54 (V): HA 3.870 3.870 4.778 -0.908 RESID 54 (V): C 172.500 172.500 174.609 -2.109 RESID 54 (V): CA 60.900 60.900 59.319 1.581 RESID 54 (V): CB 29.600 29.600 35.386 -5.786 RESID 54 (V): H 8.380 8.380 8.697 -0.317 RESID 55 (D): N 129.100 129.100 126.934 2.166 RESID 55 (D): HA 4.590 4.590 4.687 -0.097 RESID 55 (D): CA 50.700 50.700 53.628 -2.928 RESID 55 (D): CB 40.500 40.500 41.894 -1.394 RESID 55 (D): H 8.160 8.160 8.118 0.042 RESID 56 (P): HA 4.170 4.170 4.259 -0.089 RESID 56 (P): C 174.900 174.900 177.627 -2.727 RESID 56 (P): CA 63.000 63.000 64.919 -1.919 RESID 56 (P): CB 29.400 29.400 31.733 -2.333 RESID 57 (D): N 117.100 117.100 117.642 -0.542 RESID 57 (D): HA 4.370 4.370 4.375 -0.005 RESID 57 (D): C 174.100 174.100 177.222 -3.122 RESID 57 (D): CA 53.700 53.700 56.757 -3.057 RESID 57 (D): CB 36.800 36.800 40.713 -3.913 RESID 57 (D): H 9.110 9.110 8.651 0.459 RESID 58 (Y): N 115.800 115.800 116.982 -1.182 RESID 58 (Y): HA 4.360 4.360 4.449 -0.089 RESID 58 (Y): C 173.200 173.200 177.858 -4.658 RESID 58 (Y): CA 56.700 56.700 59.059 -2.359 RESID 58 (Y): CB 38.900 38.900 38.923 -0.023 RESID 58 (Y): H 8.190 8.190 7.723 0.467 RESID 59 (Y): N 120.100 120.100 121.751 -1.651 RESID 59 (Y): HA 3.780 3.780 4.153 -0.373 RESID 59 (Y): CA 60.100 60.100 60.414 -0.314 RESID 59 (Y): CB 36.400 36.400 38.437 -2.037 RESID 59 (Y): H 7.420 7.420 8.398 -0.978 RESID 60 (D): N 115.200 115.200 118.526 -3.326 RESID 60 (D): HA 4.360 4.360 4.540 -0.180 RESID 60 (D): C 173.100 173.100 176.271 -3.171 RESID 60 (D): CA 53.400 53.400 55.595 -2.195 RESID 60 (D): CB 37.500 37.500 40.295 -2.795 RESID 60 (D): H 8.440 8.440 8.469 -0.029 RESID 61 (A): N 120.200 120.200 120.648 -0.448 RESID 61 (A): HA 4.180 4.180 4.390 -0.210 RESID 61 (A): C 175.000 175.000 177.027 -2.027 RESID 61 (A): CA 49.300 49.300 52.101 -2.801 RESID 61 (A): CB 16.200 16.200 20.020 -3.820 RESID 61 (A): H 7.300 7.300 7.577 -0.277 RESID 62 (L): N 118.000 118.000 121.764 -3.764 RESID 62 (L): HA 4.290 4.290 4.674 -0.384 RESID 62 (L): CA 50.100 50.100 52.615 -2.515 RESID 62 (L): CB 38.700 38.700 42.140 -3.440 RESID 62 (L): H 6.680 6.680 7.619 -0.939 RESID 63 (P): HA 4.320 4.320 4.562 -0.242 RESID 63 (P): C 173.500 173.500 176.011 -2.511 RESID 63 (P): CA 59.700 59.700 62.054 -2.354 RESID 63 (P): CB 28.500 28.500 32.507 -4.007 RESID 64 (E): N 124.500 124.500 119.308 5.192 RESID 64 (E): HA 4.180 4.180 4.608 -0.428 RESID 64 (E): CA 52.500 52.500 54.342 -1.842 RESID 64 (E): CB 25.800 25.800 30.482 -4.682 RESID 64 (E): H 8.590 8.590 8.450 0.140 RESID 65 (P): HA 4.170 4.170 4.546 -0.376 RESID 65 (P): C 174.900 174.900 176.396 -1.496 RESID 65 (P): CA 63.000 63.000 62.318 0.682 RESID 65 (P): CB 28.500 28.500 33.244 -4.744 RESID 66 (E): N 123.300 123.300 119.222 4.078 RESID 66 (E): HA 4.330 4.330 4.083 0.247 RESID 66 (E): C 174.200 174.200 177.451 -3.251 RESID 66 (E): CA 52.500 52.500 56.732 -4.232 RESID 66 (E): CB 27.400 27.400 30.404 -3.004 RESID 66 (E): H 9.080 9.080 8.536 0.544 RESID 67 (D): N 120.100 120.100 120.844 -0.744 RESID 67 (D): HA 4.240 4.240 4.509 -0.269 RESID 67 (D): C 174.900 174.900 178.154 -3.254 RESID 67 (D): CA 55.400 55.400 57.558 -2.158 RESID 67 (D): CB 37.800 37.800 40.845 -3.045 RESID 67 (D): H 8.690 8.690 8.810 -0.120 RESID 68 (D): N 116.800 116.800 116.312 0.488 RESID 68 (D): HA 4.240 4.240 4.488 -0.248 RESID 68 (D): C 175.500 175.500 177.629 -2.129 RESID 68 (D): CA 54.300 54.300 55.951 -1.651 RESID 68 (D): CB 36.100 36.100 40.831 -4.731 RESID 68 (D): H 8.400 8.400 8.483 -0.083 RESID 69 (E): N 123.600 123.600 118.527 5.073 RESID 69 (E): HA 4.150 4.150 4.219 -0.069 RESID 69 (E): C 175.200 175.200 178.655 -3.455 RESID 69 (E): CA 56.200 56.200 58.356 -2.156 RESID 69 (E): CB 26.000 26.000 30.314 -4.314 RESID 69 (E): H 7.530 7.530 7.806 -0.276 RESID 70 (N): N 119.100 119.100 117.970 1.130 RESID 70 (N): HA 4.360 4.360 4.474 -0.114 RESID 70 (N): C 175.200 175.200 176.564 -1.364 RESID 70 (N): CA 53.700 53.700 55.562 -1.863 RESID 70 (N): CB 34.800 34.800 37.621 -2.821 RESID 70 (N): H 7.960 7.960 8.815 -0.855 RESID 71 (D): N 118.400 118.400 120.228 -1.828 RESID 71 (D): HA 4.250 4.250 4.426 -0.176 RESID 71 (D): C 176.000 176.000 177.851 -1.851 RESID 71 (D): CA 54.600 54.600 56.774 -2.174 RESID 71 (D): CB 37.500 37.500 40.880 -3.380 RESID 71 (D): H 8.250 8.250 7.692 0.558 RESID 72 (M): N 117.300 117.300 116.552 0.748 RESID 72 (M): HA 4.370 4.370 4.140 0.230 RESID 72 (M): C 177.800 177.800 177.303 0.497 RESID 72 (M): CA 53.700 53.700 58.339 -4.638 RESID 72 (M): CB 32.400 32.400 32.778 -0.378 RESID 72 (M): H 7.240 7.240 7.565 -0.325 RESID 73 (L): N 123.000 123.000 117.163 5.837 RESID 73 (L): HA 3.760 3.760 4.575 -0.815 RESID 73 (L): C 175.700 175.700 179.493 -3.793 RESID 73 (L): CA 54.900 54.900 56.163 -1.264 RESID 73 (L): CB 38.100 38.100 42.200 -4.100 RESID 73 (L): H 8.600 8.600 7.160 1.440 RESID 74 (D): N 118.500 118.500 119.362 -0.862 RESID 74 (D): HA 4.340 4.340 4.351 -0.011 RESID 74 (D): C 174.700 174.700 177.899 -3.199 RESID 74 (D): CA 54.300 54.300 56.900 -2.600 RESID 74 (D): CB 38.200 38.200 40.862 -2.662 RESID 74 (D): H 7.250 7.250 7.712 -0.462 RESID 75 (L): N 116.300 116.300 117.466 -1.166 RESID 75 (L): HA 4.300 4.300 4.145 0.155 RESID 75 (L): C 174.500 174.500 177.398 -2.898 RESID 75 (L): CA 51.300 51.300 55.537 -4.237 RESID 75 (L): CB 39.600 39.600 41.568 -1.968 RESID 75 (L): H 7.000 7.000 7.399 -0.399 RESID 76 (A): N 124.600 124.600 120.418 4.182 RESID 76 (A): HA 4.100 4.100 4.358 -0.258 RESID 76 (A): C 174.200 174.200 176.716 -2.516 RESID 76 (A): CA 49.500 49.500 51.632 -2.132 RESID 76 (A): CB 15.200 15.200 20.227 -5.027 RESID 76 (A): H 7.590 7.590 7.460 0.130 RESID 77 (Y): N 122.900 122.900 121.205 1.695 RESID 77 (Y): HA 4.430 4.430 4.386 0.044 RESID 77 (Y): C 174.100 174.100 177.013 -2.913 RESID 77 (Y): CA 54.900 54.900 59.375 -4.475 RESID 77 (Y): CB 35.900 35.900 39.648 -3.748 RESID 77 (Y): H 8.150 8.150 7.856 0.294 RESID 78 (G): N 112.900 112.900 114.453 -1.553 RESID 78 (G): C 171.800 171.800 174.029 -2.229 RESID 78 (G): CA 43.700 43.700 44.606 -0.906 RESID 78 (G): H 8.320 8.320 8.157 0.163 RESID 79 (L): N 119.300 119.300 119.088 0.212 RESID 79 (L): HA 3.790 3.790 4.300 -0.510 RESID 79 (L): C 174.000 174.000 176.650 -2.650 RESID 79 (L): CA 54.000 54.000 55.477 -1.476 RESID 79 (L): CB 39.900 39.900 42.819 -2.919 RESID 79 (L): H 7.120 7.120 7.889 -0.769 RESID 80 (T): N 118.500 118.500 120.282 -1.782 RESID 80 (T): HA 4.860 4.860 4.409 0.451 RESID 80 (T): C 173.300 173.300 174.837 -1.537 RESID 80 (T): CA 57.600 57.600 60.659 -3.059 RESID 80 (T): CB 71.000 71.000 70.189 0.811 RESID 80 (T): H 9.240 9.240 7.689 1.551 RESID 81 (E): N 118.000 118.000 120.492 -2.492 RESID 81 (E): HA 4.110 4.110 4.084 0.026 RESID 81 (E): C 173.900 173.900 176.104 -2.204 RESID 81 (E): CA 55.400 55.400 58.412 -3.012 RESID 81 (E): CB 26.700 26.700 29.502 -2.802 RESID 81 (E): H 9.020 9.020 8.827 0.193 RESID 82 (T): N 106.400 106.400 107.576 -1.176 RESID 82 (T): HA 3.950 3.950 2.808 1.142 RESID 82 (T): C 171.700 171.700 174.163 -2.463 RESID 82 (T): CA 56.800 56.800 59.546 -2.746 RESID 82 (T): CB 63.800 63.800 67.746 -3.946 RESID 82 (T): H 7.630 7.630 7.462 0.168 RESID 83 (S): N 121.500 121.500 118.648 2.852 RESID 83 (S): HA 5.080 5.080 4.243 0.837 RESID 83 (S): C 170.900 170.900 174.456 -3.556 RESID 83 (S): CA 59.000 59.000 60.020 -1.020 RESID 83 (S): CB 61.700 61.700 63.711 -2.011 RESID 83 (S): H 6.930 6.930 7.484 -0.554 RESID 84 (R): N 119.300 119.300 124.357 -5.057 RESID 84 (R): HA 4.870 4.870 4.830 0.040 RESID 84 (R): C 172.400 172.400 174.387 -1.987 RESID 84 (R): CA 49.300 49.300 53.924 -4.624 RESID 84 (R): CB 32.400 32.400 34.341 -1.941 RESID 84 (R): H 9.280 9.280 8.751 0.529 RESID 88 (Q): HA 4.430 4.430 4.398 0.032 RESID 88 (Q): C 172.500 172.500 175.567 -3.067 RESID 88 (Q): CA 51.000 51.000 56.049 -5.049 RESID 88 (Q): CB 27.000 27.000 29.358 -2.358 RESID 90 (K): N 123.700 123.700 126.225 -2.525 RESID 90 (K): HA 4.450 4.450 4.996 -0.546 RESID 90 (K): C 173.500 173.500 175.452 -1.952 RESID 90 (K): CA 51.500 51.500 53.514 -2.014 RESID 90 (K): CB 31.900 31.900 34.651 -2.751 RESID 90 (K): H 8.330 8.330 8.060 0.270 RESID 91 (M): N 118.200 118.200 120.458 -2.258 RESID 91 (M): HA 4.330 4.330 4.586 -0.256 RESID 91 (M): C 174.300 174.300 175.870 -1.570 RESID 91 (M): CA 51.800 51.800 55.096 -3.296 RESID 91 (M): CB 27.200 27.200 32.049 -4.849 RESID 91 (M): H 8.620 8.620 8.645 -0.025 RESID 92 (S): N 117.000 117.000 118.575 -1.575 RESID 92 (S): HA 4.610 4.610 4.678 -0.068 RESID 92 (S): C 171.300 171.300 174.891 -3.591 RESID 92 (S): CA 54.000 54.000 57.244 -3.244 RESID 92 (S): CB 63.700 63.700 66.152 -2.452 RESID 92 (S): H 6.970 6.970 8.207 -1.237 RESID 93 (K): N 121.700 121.700 120.918 0.782 RESID 93 (K): HA 3.970 3.970 4.229 -0.259 RESID 93 (K): C 175.200 175.200 178.190 -2.990 RESID 93 (K): CA 56.700 56.700 58.757 -2.057 RESID 93 (K): CB 29.100 29.100 32.305 -3.205 RESID 93 (K): H 9.260 9.260 8.787 0.473 RESID 94 (D): N 116.700 116.700 118.837 -2.137 RESID 94 (D): HA 4.360 4.360 4.529 -0.169 RESID 94 (D): C 174.300 174.300 177.182 -2.882 RESID 94 (D): CA 53.700 53.700 55.891 -2.191 RESID 94 (D): CB 37.900 37.900 41.141 -3.240 RESID 94 (D): H 8.020 8.020 8.255 -0.235 RESID 95 (I): N 109.000 109.000 111.304 -2.304 RESID 95 (I): HA 4.660 4.660 4.628 0.032 RESID 95 (I): C 170.600 170.600 174.897 -4.297 RESID 95 (I): CA 57.300 57.300 59.660 -2.360 RESID 95 (I): CB 35.200 35.200 38.812 -3.612 RESID 95 (I): H 7.240 7.240 7.210 0.030 RESID 96 (D): N 119.800 119.800 123.715 -3.915 RESID 96 (D): HA 4.180 4.180 4.452 -0.272 RESID 96 (D): C 174.900 174.900 176.711 -1.811 RESID 96 (D): CA 53.700 53.700 54.866 -1.166 RESID 96 (D): CB 39.000 39.000 39.341 -0.341 RESID 96 (D): H 6.950 6.950 7.714 -0.764 RESID 97 (G): N 118.500 118.500 112.843 5.657 RESID 97 (G): C 170.500 170.500 174.299 -3.799 RESID 97 (G): CA 42.300 42.300 44.276 -1.976 RESID 97 (G): H 9.210 9.210 8.217 0.993 RESID 98 (I): N 121.300 121.300 122.361 -1.061 RESID 98 (I): HA 4.600 4.600 2.560 2.040 RESID 98 (I): CA 58.600 58.600 61.927 -3.327 RESID 98 (I): CB 34.700 34.700 38.122 -3.422 RESID 98 (I): H 7.660 7.660 8.007 -0.347 RESID 99 (R): HA 5.350 5.350 5.247 0.103 RESID 99 (R): C 172.200 172.200 175.323 -3.123 RESID 99 (R): CA 50.100 50.100 54.147 -4.047 RESID 99 (R): CB 30.500 30.500 33.308 -2.808 RESID 100 (V): N 114.900 114.900 116.354 -1.454 RESID 100 (V): HA 4.820 4.820 5.115 -0.295 RESID 100 (V): C 169.600 169.600 173.299 -3.699 RESID 100 (V): CA 55.200 55.200 59.584 -4.384 RESID 100 (V): CB 32.300 32.300 36.259 -3.959 RESID 100 (V): H 8.440 8.440 8.834 -0.394 RESID 101 (A): N 123.400 123.400 123.308 0.092 RESID 101 (A): HA 5.310 5.310 4.897 0.413 RESID 101 (A): C 174.400 174.400 175.258 -0.858 RESID 101 (A): CA 46.800 46.800 49.669 -2.869 RESID 101 (A): CB 18.800 18.800 22.432 -3.632 RESID 101 (A): H 9.040 9.040 8.983 0.057 RESID 102 (L): N 120.600 120.600 121.774 -1.174 RESID 102 (L): HA 4.570 4.570 5.144 -0.574 RESID 102 (L): CA 52.200 52.200 52.964 -0.764 RESID 102 (L): CB 37.900 37.900 43.902 -6.002 RESID 102 (L): H 8.260 8.260 8.698 -0.438 RESID 112 (N): HA 4.580 4.580 4.333 0.247 RESID 112 (N): C 171.900 171.900 174.845 -2.945 RESID 112 (N): CA 50.400 50.400 55.100 -4.700 RESID 112 (N): CB 36.700 36.700 37.885 -1.185 RESID 113 (D): N 120.300 120.300 116.828 3.472 RESID 113 (D): HA 4.440 4.440 4.349 0.091 RESID 113 (D): C 173.000 173.000 175.875 -2.875 RESID 113 (D): CA 51.600 51.600 55.603 -4.003 RESID 113 (D): CB 38.100 38.100 40.419 -2.319 RESID 113 (D): H 8.040 8.040 8.712 -0.672 RESID 114 (F): N 120.100 120.100 117.673 2.427 RESID 114 (F): HA 4.610 4.610 4.540 0.070 RESID 114 (F): C 172.200 172.200 174.511 -2.311 RESID 114 (F): CA 54.900 54.900 58.094 -3.194 RESID 114 (F): CB 36.500 36.500 39.493 -2.993 RESID 114 (F): H 8.110 8.110 8.487 -0.377 N HA C CA CB H RESID 3 (E): -0.384 -0.144 -3.039 -1.608 -3.347 0.004 RESID 4 (L): -2.020 -0.438 -2.437 -3.134 -3.955 -0.437 RESID 5 (K): -1.695 -0.088 -2.494 -2.091 -3.055 0.109 RESID 6 (I): -5.092 -0.484 -3.621 -3.893 -3.205 -0.811 RESID 7 (T): -2.429 0.225 -3.625 -2.905 -0.942 -0.076 RESID 8 (F): -0.328 -0.291 -2.829 -1.953 -2.168 0.016 RESID 9 (I): 0.591 -0.079 -2.460 -2.586 -3.493 0.949 RESID 10 (L): -1.120 0.114 -2.416 -3.128 -4.678 0.265 RESID 11 (K): -3.602 -0.142 -3.175 -1.375 -3.435 -0.376 RESID 12 (D): -1.778 -0.152 -2.534 -3.799 -3.230 -0.260 RESID 13 (G): 0.598 ----- -3.065 -3.051 ----- 0.227 RESID 14 (S): 1.699 -0.127 -4.875 -2.354 -2.824 0.194 RESID 15 (Q): -3.714 0.376 -2.459 -3.289 -2.282 -0.176 RESID 16 (K): -2.381 -0.306 -3.256 -3.373 -1.557 0.115 RESID 17 (T): -0.112 0.240 -3.261 -2.130 -1.545 -0.317 RESID 18 (Y): -1.485 -0.022 ----- -1.910 -3.293 -0.111 RESID 19 (E): ----- ----- -1.432 -2.327 -4.462 ----- RESID 20 (V): 0.974 0.209 -3.009 -3.421 -2.115 -0.122 RESID 21 (C): -2.828 0.067 -3.913 -2.527 -2.466 0.083 RESID 22 (E): -2.859 -0.586 -2.643 -3.248 -3.088 -0.321 RESID 23 (G): -2.663 ----- -3.510 -2.516 ----- -0.134 RESID 24 (E): -2.472 -0.048 -1.945 -2.658 -1.900 -0.668 RESID 25 (T): -4.845 0.776 -2.523 -4.431 -1.740 0.589 RESID 26 (I): -2.994 -0.284 -3.142 0.585 -3.753 -0.322 RESID 27 (L): -3.178 -0.261 -3.901 -3.020 -2.381 -1.525 RESID 28 (D): -0.008 -0.211 -0.902 -2.553 -3.737 -0.397 RESID 29 (I): 0.980 -0.256 -1.922 -2.251 -1.452 0.099 RESID 30 (A): -0.056 -0.337 -1.818 -2.837 -1.280 0.169 RESID 31 (Q): -0.685 -0.092 -0.931 -1.401 -3.496 0.307 RESID 32 (G): 1.315 ----- -3.491 -3.221 ----- 0.349 RESID 33 (H): -4.006 -0.268 -4.643 -3.107 -5.361 -1.002 RESID 34 (N): -3.714 -0.197 -3.232 -2.138 -2.693 0.093 RESID 35 (L): -3.513 0.034 -1.462 -4.553 -3.005 0.266 RESID 36 (D): -5.676 -0.358 -4.039 -2.463 -3.619 -0.053 RESID 37 (M): 1.816 -0.523 -4.552 -2.283 -1.022 0.144 RESID 38 (E): 5.236 0.438 ----- -5.068 0.136 0.158 RESID 51 (H): ----- ----- -1.846 -1.094 -1.181 ----- RESID 53 (I): 1.309 -0.907 1.233 0.016 -6.186 -0.046 RESID 54 (V): 4.979 -0.908 -2.109 1.581 -5.786 -0.317 RESID 55 (D): 2.166 -0.097 ----- -2.928 -1.394 0.042 RESID 56 (P): ----- -0.089 -2.727 -1.919 -2.333 ----- RESID 57 (D): -0.542 -0.005 -3.122 -3.057 -3.913 0.459 RESID 58 (Y): -1.182 -0.089 -4.658 -2.359 -0.023 0.467 RESID 59 (Y): -1.651 -0.373 ----- -0.314 -2.037 -0.978 RESID 60 (D): -3.326 -0.180 -3.171 -2.195 -2.795 -0.029 RESID 61 (A): -0.448 -0.210 -2.027 -2.801 -3.820 -0.277 RESID 62 (L): -3.764 -0.384 ----- -2.515 -3.440 -0.939 RESID 63 (P): ----- -0.242 -2.511 -2.354 -4.007 ----- RESID 64 (E): 5.192 -0.428 ----- -1.842 -4.682 0.140 RESID 65 (P): ----- -0.376 -1.496 0.682 -4.744 ----- RESID 66 (E): 4.078 0.247 -3.251 -4.232 -3.004 0.544 RESID 67 (D): -0.744 -0.269 -3.254 -2.158 -3.045 -0.120 RESID 68 (D): 0.488 -0.248 -2.129 -1.651 -4.731 -0.083 RESID 69 (E): 5.073 -0.069 -3.455 -2.156 -4.314 -0.276 RESID 70 (N): 1.130 -0.114 -1.364 -1.863 -2.821 -0.855 RESID 71 (D): -1.828 -0.176 -1.851 -2.174 -3.380 0.558 RESID 72 (M): 0.748 0.230 0.497 -4.638 -0.378 -0.325 RESID 73 (L): 5.837 -0.815 -3.793 -1.264 -4.100 1.440 RESID 74 (D): -0.862 -0.011 -3.199 -2.600 -2.662 -0.462 RESID 75 (L): -1.166 0.155 -2.898 -4.237 -1.968 -0.399 RESID 76 (A): 4.182 -0.258 -2.516 -2.132 -5.027 0.130 RESID 77 (Y): 1.695 0.044 -2.913 -4.475 -3.748 0.294 RESID 78 (G): -1.553 ----- -2.229 -0.906 ----- 0.163 RESID 79 (L): 0.212 -0.510 -2.650 -1.476 -2.919 -0.769 RESID 80 (T): -1.782 0.451 -1.537 -3.059 0.811 1.551 RESID 81 (E): -2.492 0.026 -2.204 -3.012 -2.802 0.193 RESID 82 (T): -1.176 1.142 -2.463 -2.746 -3.946 0.168 RESID 83 (S): 2.852 0.837 -3.556 -1.020 -2.011 -0.554 RESID 84 (R): -5.057 0.040 -1.987 -4.624 -1.941 0.529 RESID 88 (Q): ----- 0.032 -3.067 -5.049 -2.358 ----- RESID 90 (K): -2.525 -0.546 -1.952 -2.014 -2.751 0.270 RESID 91 (M): -2.258 -0.256 -1.570 -3.296 -4.849 -0.025 RESID 92 (S): -1.575 -0.068 -3.591 -3.244 -2.452 -1.237 RESID 93 (K): 0.782 -0.259 -2.990 -2.057 -3.205 0.473 RESID 94 (D): -2.137 -0.169 -2.882 -2.191 -3.240 -0.235 RESID 95 (I): -2.304 0.032 -4.297 -2.360 -3.612 0.030 RESID 96 (D): -3.915 -0.272 -1.811 -1.166 -0.341 -0.764 RESID 97 (G): 5.657 ----- -3.799 -1.976 ----- 0.993 RESID 98 (I): -1.061 2.040 ----- -3.327 -3.422 -0.347 RESID 99 (R): ----- 0.103 -3.123 -4.047 -2.808 ----- RESID 100 (V): -1.454 -0.295 -3.699 -4.384 -3.959 -0.394 RESID 101 (A): 0.092 0.413 -0.858 -2.869 -3.632 0.057 RESID 102 (L): -1.174 -0.574 ----- -0.764 -6.002 -0.438 RESID 112 (N): ----- 0.247 -2.945 -4.700 -1.185 ----- RESID 113 (D): 3.472 0.091 -2.875 -4.003 -2.319 -0.672 RESID 114 (F): 2.427 0.070 -2.311 -3.194 -2.993 -0.377 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 78 Average Difference: 0.590 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 88 Average Difference: 0.056 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 2.886 ppm Count: 79 Average Difference: 2.688 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 2.854 ppm Count: 87 Average Difference: 2.567 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 3.252 ppm Count: 82 Average Difference: 2.951 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 78 Average Difference: 0.069 +/- 0.529 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.485 -0.245 RESID 2 (E): C 173.400 173.400 174.540 -1.140 RESID 2 (E): CA 53.400 53.400 55.916 -2.516 RESID 2 (E): CB 27.000 27.000 31.915 -4.915 RESID 3 (E): N 121.200 121.200 124.045 -2.845 RESID 3 (E): HA 4.380 4.380 4.635 -0.255 RESID 3 (E): C 173.000 173.000 176.376 -3.376 RESID 3 (E): CA 54.400 54.400 56.369 -1.969 RESID 3 (E): CB 27.400 27.400 30.026 -2.626 RESID 3 (E): H 8.510 8.510 8.568 -0.058 RESID 4 (L): N 122.400 122.400 125.433 -3.033 RESID 4 (L): HA 4.550 4.550 4.640 -0.090 RESID 4 (L): C 172.900 172.900 176.242 -3.342 RESID 4 (L): CA 50.400 50.400 53.760 -3.360 RESID 4 (L): CB 41.700 41.700 43.735 -2.035 RESID 4 (L): H 8.460 8.460 8.803 -0.343 RESID 5 (K): N 119.300 119.300 117.418 1.882 RESID 5 (K): HA 5.420 5.420 5.234 0.186 RESID 5 (K): C 172.400 172.400 174.546 -2.146 RESID 5 (K): CA 52.300 52.300 54.855 -2.555 RESID 5 (K): CB 33.000 33.000 36.758 -3.758 RESID 5 (K): H 8.570 8.570 7.997 0.573 RESID 6 (I): N 116.900 116.900 121.752 -4.852 RESID 6 (I): HA 4.110 4.110 4.633 -0.523 RESID 6 (I): C 169.800 169.800 173.206 -3.406 RESID 6 (I): CA 55.500 55.500 59.482 -3.982 RESID 6 (I): CB 38.000 38.000 41.199 -3.199 RESID 6 (I): H 8.160 8.160 8.937 -0.777 RESID 7 (T): N 123.000 123.000 125.343 -2.343 RESID 7 (T): HA 5.220 5.220 5.124 0.096 RESID 7 (T): C 169.900 169.900 173.343 -3.443 RESID 7 (T): CA 58.400 58.400 60.900 -2.500 RESID 7 (T): CB 68.700 68.700 69.999 -1.299 RESID 7 (T): H 8.520 8.520 8.598 -0.078 RESID 8 (F): N 124.000 124.000 124.525 -0.525 RESID 8 (F): HA 5.150 5.150 5.402 -0.252 RESID 8 (F): C 172.300 172.300 175.277 -2.977 RESID 8 (F): CA 53.600 53.600 55.221 -1.621 RESID 8 (F): CB 40.100 40.100 41.230 -1.130 RESID 8 (F): H 9.290 9.290 9.345 -0.055 RESID 9 (I): N 122.700 122.700 122.184 0.516 RESID 9 (I): HA 4.580 4.580 4.741 -0.161 RESID 9 (I): C 173.600 173.600 176.438 -2.838 RESID 9 (I): CA 58.200 58.200 61.269 -3.069 RESID 9 (I): CB 34.500 34.500 38.296 -3.796 RESID 9 (I): H 9.170 9.170 8.630 0.540 RESID 10 (L): N 126.700 126.700 126.027 0.673 RESID 10 (L): HA 4.320 4.320 4.504 -0.184 RESID 10 (L): C 176.500 176.500 178.564 -2.064 RESID 10 (L): CA 52.200 52.200 54.620 -2.420 RESID 10 (L): CB 37.500 37.500 42.635 -5.135 RESID 10 (L): H 9.100 9.100 9.002 0.098 RESID 11 (K): N 118.900 118.900 119.517 -0.617 RESID 11 (K): HA 3.960 3.960 4.152 -0.192 RESID 11 (K): C 174.100 174.100 177.673 -3.573 RESID 11 (K): CA 57.400 57.400 58.493 -1.093 RESID 11 (K): CB 28.900 28.900 32.159 -3.259 RESID 11 (K): H 8.520 8.520 9.047 -0.527 RESID 12 (D): N 114.400 114.400 117.614 -3.214 RESID 12 (D): HA 4.520 4.520 4.747 -0.227 RESID 12 (D): C 174.500 174.500 176.565 -2.065 RESID 12 (D): CA 50.400 50.400 53.894 -3.494 RESID 12 (D): CB 37.200 37.200 40.744 -3.544 RESID 12 (D): H 7.690 7.690 8.237 -0.547 RESID 13 (G): N 109.200 109.200 109.064 0.136 RESID 13 (G): C 171.600 171.600 174.228 -2.628 RESID 13 (G): CA 42.400 42.400 45.709 -3.309 RESID 13 (G): H 8.100 8.100 7.967 0.133 RESID 14 (S): N 118.000 118.000 116.269 1.731 RESID 14 (S): HA 4.280 4.280 4.404 -0.124 RESID 14 (S): C 169.000 169.000 173.855 -4.855 RESID 14 (S): CA 56.500 56.500 58.800 -2.300 RESID 14 (S): CB 61.000 61.000 63.967 -2.967 RESID 14 (S): H 8.110 8.110 8.020 0.090 RESID 15 (Q): N 116.300 116.300 120.392 -4.092 RESID 15 (Q): HA 5.660 5.660 5.161 0.499 RESID 15 (Q): C 173.500 173.500 175.990 -2.490 RESID 15 (Q): CA 51.700 51.700 54.983 -3.283 RESID 15 (Q): CB 29.000 29.000 31.155 -2.155 RESID 15 (Q): H 8.330 8.330 8.517 -0.187 RESID 16 (K): N 122.500 122.500 125.503 -3.003 RESID 16 (K): HA 4.330 4.330 4.626 -0.296 RESID 16 (K): C 171.300 171.300 174.533 -3.233 RESID 16 (K): CA 51.900 51.900 54.924 -3.024 RESID 16 (K): CB 34.000 34.000 35.922 -1.923 RESID 16 (K): H 8.780 8.780 8.927 -0.147 RESID 17 (T): N 120.000 120.000 120.160 -0.160 RESID 17 (T): HA 5.220 5.220 4.858 0.362 RESID 17 (T): C 170.500 170.500 173.412 -2.912 RESID 17 (T): CA 58.700 58.700 62.044 -3.344 RESID 17 (T): CB 67.900 67.900 69.590 -1.690 RESID 17 (T): H 8.160 8.160 8.507 -0.347 RESID 18 (Y): N 125.600 125.600 125.111 0.489 RESID 18 (Y): HA 4.840 4.840 4.885 -0.045 RESID 18 (Y): CA 53.000 53.000 54.913 -1.913 RESID 18 (Y): CB 39.100 39.100 42.574 -3.474 RESID 18 (Y): H 9.020 9.020 9.295 -0.275 RESID 19 (E): C 174.200 174.200 175.532 -1.332 RESID 19 (E): CA 52.900 52.900 55.642 -2.743 RESID 19 (E): CB 27.300 27.300 31.238 -3.938 RESID 20 (V): N 119.000 119.000 119.342 -0.342 RESID 20 (V): HA 4.840 4.840 4.722 0.118 RESID 20 (V): C 171.200 171.200 173.845 -2.645 RESID 20 (V): CA 56.600 56.600 59.846 -3.246 RESID 20 (V): CB 32.700 32.700 34.626 -1.926 RESID 20 (V): H 9.160 9.160 8.223 0.937 RESID 21 (C): N 117.500 117.500 119.739 -2.239 RESID 21 (C): HA 4.760 4.760 4.848 -0.088 RESID 21 (C): C 171.400 171.400 175.152 -3.752 RESID 21 (C): CA 54.900 54.900 56.539 -1.639 RESID 21 (C): CB 27.200 27.200 29.849 -2.649 RESID 21 (C): H 8.720 8.720 8.498 0.222 RESID 22 (E): N 120.900 120.900 121.912 -1.012 RESID 22 (E): HA 3.410 3.410 4.016 -0.606 RESID 22 (E): C 174.300 174.300 177.195 -2.895 RESID 22 (E): CA 55.100 55.100 58.348 -3.248 RESID 22 (E): CB 26.800 26.800 29.968 -3.168 RESID 22 (E): H 8.540 8.540 8.708 -0.168 RESID 23 (G): N 112.400 112.400 113.621 -1.221 RESID 23 (G): C 171.000 171.000 174.716 -3.716 RESID 23 (G): CA 42.400 42.400 45.194 -2.794 RESID 23 (G): H 8.720 8.720 8.964 -0.244 RESID 24 (E): N 119.600 119.600 122.442 -2.842 RESID 24 (E): HA 4.330 4.330 4.391 -0.061 RESID 24 (E): C 174.400 174.400 175.945 -1.545 RESID 24 (E): CA 54.100 54.100 57.028 -2.928 RESID 24 (E): CB 28.100 28.100 30.081 -1.981 RESID 24 (E): H 7.060 7.060 7.933 -0.873 RESID 25 (T): N 113.600 113.600 119.502 -5.902 RESID 25 (T): HA 5.510 5.510 4.716 0.794 RESID 25 (T): C 173.100 173.100 175.892 -2.792 RESID 25 (T): CA 57.000 57.000 61.237 -4.237 RESID 25 (T): CB 68.700 68.700 70.458 -1.758 RESID 25 (T): H 9.080 9.080 8.459 0.621 RESID 26 (I): N 120.300 120.300 123.783 -3.483 RESID 26 (I): HA 3.630 3.630 3.983 -0.353 RESID 26 (I): C 174.700 174.700 177.540 -2.840 RESID 26 (I): CA 63.700 63.700 63.722 -0.022 RESID 26 (I): CB 33.000 33.000 36.985 -3.985 RESID 26 (I): H 7.860 7.860 8.132 -0.272 RESID 27 (L): N 117.600 117.600 118.418 -0.818 RESID 27 (L): HA 3.750 3.750 4.042 -0.292 RESID 27 (L): C 174.000 174.000 179.115 -5.115 RESID 27 (L): CA 54.900 54.900 57.869 -2.969 RESID 27 (L): CB 39.300 39.300 40.915 -1.615 RESID 27 (L): H 6.580 6.580 8.381 -1.801 RESID 28 (D): N 120.000 120.000 120.085 -0.085 RESID 28 (D): HA 4.250 4.250 4.383 -0.133 RESID 28 (D): C 177.900 177.900 178.831 -0.931 RESID 28 (D): CA 55.000 55.000 58.677 -3.677 RESID 28 (D): CB 36.900 36.900 40.519 -3.619 RESID 28 (D): H 7.880 7.880 8.370 -0.490 RESID 29 (I): N 122.100 122.100 120.185 1.915 RESID 29 (I): HA 3.740 3.740 3.865 -0.125 RESID 29 (I): C 175.700 175.700 177.772 -2.072 RESID 29 (I): CA 62.100 62.100 65.083 -2.983 RESID 29 (I): CB 36.500 36.500 38.027 -1.527 RESID 29 (I): H 8.340 8.340 8.285 0.055 RESID 30 (A): N 124.100 124.100 123.184 0.916 RESID 30 (A): HA 3.340 3.340 3.643 -0.303 RESID 30 (A): C 177.600 177.600 179.608 -2.008 RESID 30 (A): CA 52.800 52.800 55.468 -2.668 RESID 30 (A): CB 16.800 16.800 18.091 -1.291 RESID 30 (A): H 8.430 8.430 8.180 0.250 RESID 31 (Q): N 116.000 116.000 116.124 -0.124 RESID 31 (Q): HA 4.160 4.160 4.224 -0.064 RESID 31 (Q): C 178.100 178.100 178.461 -0.361 RESID 31 (Q): CA 56.700 56.700 57.381 -0.681 RESID 31 (Q): CB 25.200 25.200 29.111 -3.911 RESID 31 (Q): H 8.760 8.760 8.462 0.298 RESID 32 (G): N 108.700 108.700 108.196 0.504 RESID 32 (G): C 171.700 171.700 175.324 -3.624 RESID 32 (G): CA 43.200 43.200 46.251 -3.051 RESID 32 (G): H 8.220 8.220 7.967 0.253 RESID 33 (H): N 115.000 115.000 119.240 -4.240 RESID 33 (H): HA 4.430 4.430 4.584 -0.154 RESID 33 (H): C 169.800 169.800 174.613 -4.813 RESID 33 (H): CA 53.400 53.400 55.956 -2.556 RESID 33 (H): CB 25.500 25.500 30.801 -5.301 RESID 33 (H): H 6.980 6.980 8.028 -1.048 RESID 34 (N): N 113.700 113.700 115.577 -1.877 RESID 34 (N): HA 4.330 4.330 4.329 0.001 RESID 34 (N): C 172.000 172.000 174.990 -2.990 RESID 34 (N): CA 52.100 52.100 53.726 -1.626 RESID 34 (N): CB 34.000 34.000 36.677 -2.677 RESID 34 (N): H 7.700 7.700 8.200 -0.500 RESID 35 (L): N 115.600 115.600 118.879 -3.279 RESID 35 (L): HA 4.250 4.250 4.178 0.072 RESID 35 (L): C 174.900 174.900 177.487 -2.587 RESID 35 (L): CA 51.300 51.300 55.713 -4.413 RESID 35 (L): CB 39.200 39.200 42.282 -3.082 RESID 35 (L): H 7.980 7.980 7.818 0.162 RESID 36 (D): N 120.100 120.100 125.304 -5.204 RESID 36 (D): HA 4.430 4.430 4.666 -0.236 RESID 36 (D): C 171.100 171.100 174.805 -3.705 RESID 36 (D): CA 51.000 51.000 54.871 -3.871 RESID 36 (D): CB 36.200 36.200 39.188 -2.989 RESID 36 (D): H 8.610 8.610 8.738 -0.128 RESID 37 (M): N 123.900 123.900 117.226 6.674 RESID 37 (M): HA 4.280 4.280 4.746 -0.466 RESID 37 (M): C 171.200 171.200 174.486 -3.286 RESID 37 (M): CA 52.800 52.800 54.126 -1.326 RESID 37 (M): CB 33.000 33.000 35.172 -2.172 RESID 37 (M): H 7.670 7.670 7.731 -0.061 RESID 38 (E): N 128.600 128.600 120.843 7.757 RESID 38 (E): HA 4.290 4.290 4.293 -0.003 RESID 38 (E): CA 53.200 53.200 57.025 -3.825 RESID 38 (E): CB 29.400 29.400 30.331 -0.931 RESID 38 (E): H 9.060 9.060 8.915 0.145 RESID 51 (H): C 170.700 170.700 174.158 -3.458 RESID 51 (H): CA 52.800 52.800 56.318 -3.518 RESID 51 (H): CB 27.700 27.700 30.035 -2.335 RESID 53 (I): N 122.200 122.200 120.383 1.817 RESID 53 (I): HA 4.010 4.010 4.725 -0.715 RESID 53 (I): C 174.400 174.400 173.499 0.901 RESID 53 (I): CA 58.700 58.700 58.731 -0.031 RESID 53 (I): CB 36.300 36.300 41.937 -5.637 RESID 53 (I): H 8.800 8.800 8.119 0.681 RESID 54 (V): N 130.200 130.200 125.324 4.876 RESID 54 (V): HA 3.870 3.870 4.577 -0.707 RESID 54 (V): C 172.500 172.500 174.889 -2.389 RESID 54 (V): CA 60.900 60.900 59.410 1.490 RESID 54 (V): CB 29.600 29.600 35.150 -5.550 RESID 54 (V): H 8.380 8.380 8.777 -0.397 RESID 55 (D): N 129.100 129.100 127.619 1.481 RESID 55 (D): HA 4.590 4.590 4.662 -0.072 RESID 55 (D): CA 50.700 50.700 53.415 -2.715 RESID 55 (D): CB 40.500 40.500 41.735 -1.235 RESID 55 (D): H 8.160 8.160 8.124 0.036 RESID 56 (P): HA 4.170 4.170 4.303 -0.133 RESID 56 (P): C 174.900 174.900 177.337 -2.437 RESID 56 (P): CA 63.000 63.000 64.747 -1.747 RESID 56 (P): CB 29.400 29.400 31.731 -2.331 RESID 57 (D): N 117.100 117.100 117.576 -0.476 RESID 57 (D): HA 4.370 4.370 4.422 -0.052 RESID 57 (D): C 174.100 174.100 177.701 -3.601 RESID 57 (D): CA 53.700 53.700 56.891 -3.191 RESID 57 (D): CB 36.800 36.800 41.088 -4.288 RESID 57 (D): H 9.110 9.110 9.018 0.092 RESID 58 (Y): N 115.800 115.800 117.319 -1.519 RESID 58 (Y): HA 4.360 4.360 4.496 -0.136 RESID 58 (Y): C 173.200 173.200 177.819 -4.619 RESID 58 (Y): CA 56.700 56.700 59.282 -2.582 RESID 58 (Y): CB 38.900 38.900 39.049 -0.149 RESID 58 (Y): H 8.190 8.190 7.853 0.337 RESID 59 (Y): N 120.100 120.100 121.740 -1.640 RESID 59 (Y): HA 3.780 3.780 4.176 -0.396 RESID 59 (Y): CA 60.100 60.100 59.460 0.640 RESID 59 (Y): CB 36.400 36.400 38.214 -1.813 RESID 59 (Y): H 7.420 7.420 8.294 -0.874 RESID 60 (D): N 115.200 115.200 118.878 -3.678 RESID 60 (D): HA 4.360 4.360 4.404 -0.044 RESID 60 (D): C 173.100 173.100 176.546 -3.446 RESID 60 (D): CA 53.400 53.400 56.161 -2.761 RESID 60 (D): CB 37.500 37.500 40.464 -2.964 RESID 60 (D): H 8.440 8.440 8.201 0.239 RESID 61 (A): N 120.200 120.200 120.653 -0.453 RESID 61 (A): HA 4.180 4.180 4.380 -0.200 RESID 61 (A): C 175.000 175.000 177.487 -2.487 RESID 61 (A): CA 49.300 49.300 52.394 -3.094 RESID 61 (A): CB 16.200 16.200 19.835 -3.635 RESID 61 (A): H 7.300 7.300 7.586 -0.286 RESID 62 (L): N 118.000 118.000 121.521 -3.521 RESID 62 (L): HA 4.290 4.290 4.718 -0.428 RESID 62 (L): CA 50.100 50.100 52.311 -2.211 RESID 62 (L): CB 38.700 38.700 42.324 -3.624 RESID 62 (L): H 6.680 6.680 7.458 -0.778 RESID 63 (P): HA 4.320 4.320 4.549 -0.229 RESID 63 (P): C 173.500 173.500 176.028 -2.528 RESID 63 (P): CA 59.700 59.700 62.003 -2.303 RESID 63 (P): CB 28.500 28.500 32.339 -3.839 RESID 64 (E): N 124.500 124.500 119.527 4.973 RESID 64 (E): HA 4.180 4.180 4.545 -0.365 RESID 64 (E): CA 52.500 52.500 54.495 -1.995 RESID 64 (E): CB 25.800 25.800 30.101 -4.301 RESID 64 (E): H 8.590 8.590 8.400 0.190 RESID 65 (P): HA 4.170 4.170 4.573 -0.403 RESID 65 (P): C 174.900 174.900 176.585 -1.685 RESID 65 (P): CA 63.000 63.000 62.411 0.589 RESID 65 (P): CB 28.500 28.500 32.927 -4.427 RESID 66 (E): N 123.300 123.300 119.229 4.071 RESID 66 (E): HA 4.330 4.330 4.069 0.261 RESID 66 (E): C 174.200 174.200 177.243 -3.043 RESID 66 (E): CA 52.500 52.500 57.207 -4.707 RESID 66 (E): CB 27.400 27.400 30.258 -2.858 RESID 66 (E): H 9.080 9.080 8.680 0.400 RESID 67 (D): N 120.100 120.100 122.162 -2.062 RESID 67 (D): HA 4.240 4.240 4.526 -0.286 RESID 67 (D): C 174.900 174.900 176.722 -1.822 RESID 67 (D): CA 55.400 55.400 56.267 -0.867 RESID 67 (D): CB 37.800 37.800 40.894 -3.094 RESID 67 (D): H 8.690 8.690 8.605 0.085 RESID 68 (D): N 116.800 116.800 117.261 -0.461 RESID 68 (D): HA 4.240 4.240 4.523 -0.283 RESID 68 (D): C 175.500 175.500 177.528 -2.028 RESID 68 (D): CA 54.300 54.300 56.035 -1.735 RESID 68 (D): CB 36.100 36.100 41.057 -4.957 RESID 68 (D): H 8.400 8.400 8.398 0.002 RESID 69 (E): N 123.600 123.600 118.781 4.819 RESID 69 (E): HA 4.150 4.150 4.213 -0.063 RESID 69 (E): C 175.200 175.200 178.339 -3.139 RESID 69 (E): CA 56.200 56.200 58.301 -2.101 RESID 69 (E): CB 26.000 26.000 30.361 -4.361 RESID 69 (E): H 7.530 7.530 7.874 -0.344 RESID 70 (N): N 119.100 119.100 118.001 1.099 RESID 70 (N): HA 4.360 4.360 4.436 -0.076 RESID 70 (N): C 175.200 175.200 177.040 -1.840 RESID 70 (N): CA 53.700 53.700 55.705 -2.005 RESID 70 (N): CB 34.800 34.800 37.776 -2.976 RESID 70 (N): H 7.960 7.960 8.609 -0.649 RESID 71 (D): N 118.400 118.400 120.336 -1.936 RESID 71 (D): HA 4.250 4.250 4.577 -0.327 RESID 71 (D): C 176.000 176.000 177.629 -1.629 RESID 71 (D): CA 54.600 54.600 56.511 -1.911 RESID 71 (D): CB 37.500 37.500 40.991 -3.491 RESID 71 (D): H 8.250 8.250 8.314 -0.064 RESID 72 (M): N 117.300 117.300 116.935 0.365 RESID 72 (M): HA 4.370 4.370 4.197 0.173 RESID 72 (M): C 177.800 177.800 177.539 0.261 RESID 72 (M): CA 53.700 53.700 58.370 -4.670 RESID 72 (M): CB 32.400 32.400 32.736 -0.336 RESID 72 (M): H 7.240 7.240 7.484 -0.244 RESID 73 (L): N 123.000 123.000 118.471 4.529 RESID 73 (L): HA 3.760 3.760 4.431 -0.671 RESID 73 (L): C 175.700 175.700 179.320 -3.620 RESID 73 (L): CA 54.900 54.900 56.762 -1.862 RESID 73 (L): CB 38.100 38.100 42.141 -4.041 RESID 73 (L): H 8.600 8.600 7.336 1.264 RESID 74 (D): N 118.500 118.500 118.378 0.122 RESID 74 (D): HA 4.340 4.340 4.445 -0.105 RESID 74 (D): C 174.700 174.700 177.658 -2.958 RESID 74 (D): CA 54.300 54.300 57.047 -2.747 RESID 74 (D): CB 38.200 38.200 40.841 -2.641 RESID 74 (D): H 7.250 7.250 7.758 -0.508 RESID 75 (L): N 116.300 116.300 117.991 -1.691 RESID 75 (L): HA 4.300 4.300 4.162 0.138 RESID 75 (L): C 174.500 174.500 176.616 -2.116 RESID 75 (L): CA 51.300 51.300 55.898 -4.598 RESID 75 (L): CB 39.600 39.600 41.687 -2.087 RESID 75 (L): H 7.000 7.000 7.462 -0.462 RESID 76 (A): N 124.600 124.600 119.948 4.652 RESID 76 (A): HA 4.100 4.100 4.364 -0.264 RESID 76 (A): C 174.200 174.200 176.785 -2.585 RESID 76 (A): CA 49.500 49.500 50.730 -1.230 RESID 76 (A): CB 15.200 15.200 20.012 -4.812 RESID 76 (A): H 7.590 7.590 7.429 0.161 RESID 77 (Y): N 122.900 122.900 124.535 -1.635 RESID 77 (Y): HA 4.430 4.430 4.242 0.189 RESID 77 (Y): C 174.100 174.100 176.805 -2.705 RESID 77 (Y): CA 54.900 54.900 59.743 -4.843 RESID 77 (Y): CB 35.900 35.900 39.234 -3.334 RESID 77 (Y): H 8.150 8.150 8.618 -0.468 RESID 78 (G): N 112.900 112.900 114.325 -1.425 RESID 78 (G): C 171.800 171.800 173.967 -2.167 RESID 78 (G): CA 43.700 43.700 44.702 -1.002 RESID 78 (G): H 8.320 8.320 8.178 0.142 RESID 79 (L): N 119.300 119.300 119.022 0.278 RESID 79 (L): HA 3.790 3.790 4.338 -0.548 RESID 79 (L): C 174.000 174.000 176.412 -2.412 RESID 79 (L): CA 54.000 54.000 55.272 -1.272 RESID 79 (L): CB 39.900 39.900 42.829 -2.929 RESID 79 (L): H 7.120 7.120 7.851 -0.731 RESID 80 (T): N 118.500 118.500 117.837 0.663 RESID 80 (T): HA 4.860 4.860 4.590 0.270 RESID 80 (T): C 173.300 173.300 174.994 -1.694 RESID 80 (T): CA 57.600 57.600 60.462 -2.862 RESID 80 (T): CB 71.000 71.000 70.676 0.324 RESID 80 (T): H 9.240 9.240 7.966 1.274 RESID 81 (E): N 118.000 118.000 121.075 -3.075 RESID 81 (E): HA 4.110 4.110 4.025 0.085 RESID 81 (E): C 173.900 173.900 176.997 -3.097 RESID 81 (E): CA 55.400 55.400 59.051 -3.651 RESID 81 (E): CB 26.700 26.700 29.510 -2.810 RESID 81 (E): H 9.020 9.020 8.851 0.169 RESID 82 (T): N 106.400 106.400 106.954 -0.554 RESID 82 (T): HA 3.950 3.950 3.240 0.710 RESID 82 (T): C 171.700 171.700 173.939 -2.239 RESID 82 (T): CA 56.800 56.800 58.724 -1.925 RESID 82 (T): CB 63.800 63.800 67.997 -4.197 RESID 82 (T): H 7.630 7.630 7.569 0.061 RESID 83 (S): N 121.500 121.500 119.156 2.344 RESID 83 (S): HA 5.080 5.080 4.220 0.860 RESID 83 (S): C 170.900 170.900 173.475 -2.575 RESID 83 (S): CA 59.000 59.000 59.709 -0.709 RESID 83 (S): CB 61.700 61.700 63.856 -2.156 RESID 83 (S): H 6.930 6.930 7.532 -0.602 RESID 84 (R): N 119.300 119.300 120.614 -1.314 RESID 84 (R): HA 4.870 4.870 4.744 0.126 RESID 84 (R): C 172.400 172.400 174.539 -2.139 RESID 84 (R): CA 49.300 49.300 54.794 -5.494 RESID 84 (R): CB 32.400 32.400 35.164 -2.764 RESID 84 (R): H 9.280 9.280 8.690 0.590 RESID 88 (Q): HA 4.430 4.430 4.377 0.053 RESID 88 (Q): C 172.500 172.500 174.900 -2.400 RESID 88 (Q): CA 51.000 51.000 55.343 -4.343 RESID 88 (Q): CB 27.000 27.000 29.631 -2.631 RESID 90 (K): N 123.700 123.700 125.638 -1.938 RESID 90 (K): HA 4.450 4.450 4.935 -0.485 RESID 90 (K): C 173.500 173.500 175.378 -1.878 RESID 90 (K): CA 51.500 51.500 53.434 -1.935 RESID 90 (K): CB 31.900 31.900 34.644 -2.744 RESID 90 (K): H 8.330 8.330 8.080 0.250 RESID 91 (M): N 118.200 118.200 119.918 -1.718 RESID 91 (M): HA 4.330 4.330 4.633 -0.303 RESID 91 (M): C 174.300 174.300 176.061 -1.761 RESID 91 (M): CA 51.800 51.800 55.054 -3.254 RESID 91 (M): CB 27.200 27.200 31.649 -4.449 RESID 91 (M): H 8.620 8.620 8.489 0.131 RESID 92 (S): N 117.000 117.000 117.568 -0.568 RESID 92 (S): HA 4.610 4.610 4.800 -0.190 RESID 92 (S): C 171.300 171.300 174.908 -3.608 RESID 92 (S): CA 54.000 54.000 56.057 -2.057 RESID 92 (S): CB 63.700 63.700 66.454 -2.754 RESID 92 (S): H 6.970 6.970 8.296 -1.326 RESID 93 (K): N 121.700 121.700 121.332 0.368 RESID 93 (K): HA 3.970 3.970 4.107 -0.137 RESID 93 (K): C 175.200 175.200 177.788 -2.588 RESID 93 (K): CA 56.700 56.700 58.567 -1.867 RESID 93 (K): CB 29.100 29.100 32.165 -3.065 RESID 93 (K): H 9.260 9.260 9.002 0.258 RESID 94 (D): N 116.700 116.700 118.884 -2.184 RESID 94 (D): HA 4.360 4.360 4.540 -0.180 RESID 94 (D): C 174.300 174.300 177.620 -3.320 RESID 94 (D): CA 53.700 53.700 56.190 -2.490 RESID 94 (D): CB 37.900 37.900 41.224 -3.324 RESID 94 (D): H 8.020 8.020 7.710 0.310 RESID 95 (I): N 109.000 109.000 112.658 -3.658 RESID 95 (I): HA 4.660 4.660 4.498 0.162 RESID 95 (I): C 170.600 170.600 175.130 -4.530 RESID 95 (I): CA 57.300 57.300 60.580 -3.280 RESID 95 (I): CB 35.200 35.200 38.868 -3.668 RESID 95 (I): H 7.240 7.240 7.542 -0.302 RESID 96 (D): N 119.800 119.800 121.982 -2.182 RESID 96 (D): HA 4.180 4.180 4.420 -0.240 RESID 96 (D): C 174.900 174.900 176.669 -1.769 RESID 96 (D): CA 53.700 53.700 55.197 -1.497 RESID 96 (D): CB 39.000 39.000 39.671 -0.671 RESID 96 (D): H 6.950 6.950 7.927 -0.977 RESID 97 (G): N 118.500 118.500 114.020 4.480 RESID 97 (G): C 170.500 170.500 174.390 -3.890 RESID 97 (G): CA 42.300 42.300 44.351 -2.051 RESID 97 (G): H 9.210 9.210 8.309 0.901 RESID 98 (I): N 121.300 121.300 121.938 -0.638 RESID 98 (I): HA 4.600 4.600 2.198 2.402 RESID 98 (I): CA 58.600 58.600 61.601 -3.001 RESID 98 (I): CB 34.700 34.700 38.516 -3.816 RESID 98 (I): H 7.660 7.660 8.039 -0.379 RESID 99 (R): HA 5.350 5.350 5.183 0.167 RESID 99 (R): C 172.200 172.200 175.180 -2.980 RESID 99 (R): CA 50.100 50.100 54.507 -4.407 RESID 99 (R): CB 30.500 30.500 33.295 -2.795 RESID 100 (V): N 114.900 114.900 116.294 -1.394 RESID 100 (V): HA 4.820 4.820 5.012 -0.192 RESID 100 (V): C 169.600 169.600 173.310 -3.710 RESID 100 (V): CA 55.200 55.200 59.089 -3.889 RESID 100 (V): CB 32.300 32.300 35.963 -3.663 RESID 100 (V): H 8.440 8.440 8.816 -0.376 RESID 101 (A): N 123.400 123.400 122.619 0.781 RESID 101 (A): HA 5.310 5.310 4.797 0.513 RESID 101 (A): C 174.400 174.400 175.156 -0.756 RESID 101 (A): CA 46.800 46.800 50.507 -3.707 RESID 101 (A): CB 18.800 18.800 21.726 -2.926 RESID 101 (A): H 9.040 9.040 8.886 0.154 RESID 102 (L): N 120.600 120.600 123.440 -2.840 RESID 102 (L): HA 4.570 4.570 5.164 -0.594 RESID 102 (L): CA 52.200 52.200 51.999 0.201 RESID 102 (L): CB 37.900 37.900 44.451 -6.551 RESID 102 (L): H 8.260 8.260 8.355 -0.095 RESID 112 (N): HA 4.580 4.580 4.632 -0.052 RESID 112 (N): C 171.900 171.900 174.834 -2.934 RESID 112 (N): CA 50.400 50.400 54.360 -3.960 RESID 112 (N): CB 36.700 36.700 38.779 -2.079 RESID 113 (D): N 120.300 120.300 125.455 -5.155 RESID 113 (D): HA 4.440 4.440 4.657 -0.217 RESID 113 (D): C 173.000 173.000 174.969 -1.969 RESID 113 (D): CA 51.600 51.600 54.401 -2.801 RESID 113 (D): CB 38.100 38.100 41.494 -3.394 RESID 113 (D): H 8.040 8.040 8.731 -0.691 RESID 114 (F): N 120.100 120.100 119.916 0.184 RESID 114 (F): HA 4.610 4.610 4.842 -0.232 RESID 114 (F): C 172.200 172.200 174.450 -2.250 RESID 114 (F): CA 54.900 54.900 58.576 -3.676 RESID 114 (F): CB 36.500 36.500 40.796 -4.296 RESID 114 (F): H 8.110 8.110 8.237 -0.127 N HA C CA CB H RESID 3 (E): -2.845 -0.255 -3.376 -1.969 -2.626 -0.058 RESID 4 (L): -3.033 -0.090 -3.342 -3.360 -2.035 -0.343 RESID 5 (K): 1.882 0.186 -2.146 -2.555 -3.758 0.573 RESID 6 (I): -4.852 -0.523 -3.406 -3.982 -3.199 -0.777 RESID 7 (T): -2.343 0.096 -3.443 -2.500 -1.299 -0.078 RESID 8 (F): -0.525 -0.252 -2.977 -1.621 -1.130 -0.055 RESID 9 (I): 0.516 -0.161 -2.838 -3.069 -3.796 0.540 RESID 10 (L): 0.673 -0.184 -2.064 -2.420 -5.135 0.098 RESID 11 (K): -0.617 -0.192 -3.573 -1.093 -3.259 -0.527 RESID 12 (D): -3.214 -0.227 -2.065 -3.494 -3.544 -0.547 RESID 13 (G): 0.136 ----- -2.628 -3.309 ----- 0.133 RESID 14 (S): 1.731 -0.124 -4.855 -2.300 -2.967 0.090 RESID 15 (Q): -4.092 0.499 -2.490 -3.283 -2.155 -0.187 RESID 16 (K): -3.003 -0.296 -3.233 -3.024 -1.923 -0.147 RESID 17 (T): -0.160 0.362 -2.912 -3.344 -1.690 -0.347 RESID 18 (Y): 0.489 -0.045 ----- -1.913 -3.474 -0.275 RESID 19 (E): ----- ----- -1.332 -2.743 -3.938 ----- RESID 20 (V): -0.342 0.118 -2.645 -3.246 -1.926 0.937 RESID 21 (C): -2.239 -0.088 -3.752 -1.639 -2.649 0.222 RESID 22 (E): -1.012 -0.606 -2.895 -3.248 -3.168 -0.168 RESID 23 (G): -1.221 ----- -3.716 -2.794 ----- -0.244 RESID 24 (E): -2.842 -0.061 -1.545 -2.928 -1.981 -0.873 RESID 25 (T): -5.902 0.794 -2.792 -4.237 -1.758 0.621 RESID 26 (I): -3.483 -0.353 -2.840 -0.022 -3.985 -0.272 RESID 27 (L): -0.818 -0.292 -5.115 -2.969 -1.615 -1.801 RESID 28 (D): -0.085 -0.133 -0.931 -3.677 -3.619 -0.490 RESID 29 (I): 1.915 -0.125 -2.072 -2.983 -1.527 0.055 RESID 30 (A): 0.916 -0.303 -2.008 -2.668 -1.291 0.250 RESID 31 (Q): -0.124 -0.064 -0.361 -0.681 -3.911 0.298 RESID 32 (G): 0.504 ----- -3.624 -3.051 ----- 0.253 RESID 33 (H): -4.240 -0.154 -4.813 -2.556 -5.301 -1.048 RESID 34 (N): -1.877 0.001 -2.990 -1.626 -2.677 -0.500 RESID 35 (L): -3.279 0.072 -2.587 -4.413 -3.082 0.162 RESID 36 (D): -5.204 -0.236 -3.705 -3.871 -2.989 -0.128 RESID 37 (M): 6.674 -0.466 -3.286 -1.326 -2.172 -0.061 RESID 38 (E): 7.757 -0.003 ----- -3.825 -0.931 0.145 RESID 51 (H): ----- ----- -3.458 -3.518 -2.335 ----- RESID 53 (I): 1.817 -0.715 0.901 -0.031 -5.637 0.681 RESID 54 (V): 4.876 -0.707 -2.389 1.490 -5.550 -0.397 RESID 55 (D): 1.481 -0.072 ----- -2.715 -1.235 0.036 RESID 56 (P): ----- -0.133 -2.437 -1.747 -2.331 ----- RESID 57 (D): -0.476 -0.052 -3.601 -3.191 -4.288 0.092 RESID 58 (Y): -1.519 -0.136 -4.619 -2.582 -0.149 0.337 RESID 59 (Y): -1.640 -0.396 ----- 0.640 -1.813 -0.874 RESID 60 (D): -3.678 -0.044 -3.446 -2.761 -2.964 0.239 RESID 61 (A): -0.453 -0.200 -2.487 -3.094 -3.635 -0.286 RESID 62 (L): -3.521 -0.428 ----- -2.211 -3.624 -0.778 RESID 63 (P): ----- -0.229 -2.528 -2.303 -3.839 ----- RESID 64 (E): 4.973 -0.365 ----- -1.995 -4.301 0.190 RESID 65 (P): ----- -0.403 -1.685 0.589 -4.427 ----- RESID 66 (E): 4.071 0.261 -3.043 -4.707 -2.858 0.400 RESID 67 (D): -2.062 -0.286 -1.822 -0.867 -3.094 0.085 RESID 68 (D): -0.461 -0.283 -2.028 -1.735 -4.957 0.002 RESID 69 (E): 4.819 -0.063 -3.139 -2.101 -4.361 -0.344 RESID 70 (N): 1.099 -0.076 -1.840 -2.005 -2.976 -0.649 RESID 71 (D): -1.936 -0.327 -1.629 -1.911 -3.491 -0.064 RESID 72 (M): 0.365 0.173 0.261 -4.670 -0.336 -0.244 RESID 73 (L): 4.529 -0.671 -3.620 -1.862 -4.041 1.264 RESID 74 (D): 0.122 -0.105 -2.958 -2.747 -2.641 -0.508 RESID 75 (L): -1.691 0.138 -2.116 -4.598 -2.087 -0.462 RESID 76 (A): 4.652 -0.264 -2.585 -1.230 -4.812 0.161 RESID 77 (Y): -1.635 0.189 -2.705 -4.843 -3.334 -0.468 RESID 78 (G): -1.425 ----- -2.167 -1.002 ----- 0.142 RESID 79 (L): 0.278 -0.548 -2.412 -1.272 -2.929 -0.731 RESID 80 (T): 0.663 0.270 -1.694 -2.862 0.324 1.274 RESID 81 (E): -3.075 0.085 -3.097 -3.651 -2.810 0.169 RESID 82 (T): -0.554 0.710 -2.239 -1.925 -4.197 0.061 RESID 83 (S): 2.344 0.860 -2.575 -0.709 -2.156 -0.602 RESID 84 (R): -1.314 0.126 -2.139 -5.494 -2.764 0.590 RESID 88 (Q): ----- 0.053 -2.400 -4.343 -2.631 ----- RESID 90 (K): -1.938 -0.485 -1.878 -1.935 -2.744 0.250 RESID 91 (M): -1.718 -0.303 -1.761 -3.254 -4.449 0.131 RESID 92 (S): -0.568 -0.190 -3.608 -2.057 -2.754 -1.326 RESID 93 (K): 0.368 -0.137 -2.588 -1.867 -3.065 0.258 RESID 94 (D): -2.184 -0.180 -3.320 -2.490 -3.324 0.310 RESID 95 (I): -3.658 0.162 -4.530 -3.280 -3.668 -0.302 RESID 96 (D): -2.182 -0.240 -1.769 -1.497 -0.671 -0.977 RESID 97 (G): 4.480 ----- -3.890 -2.051 ----- 0.901 RESID 98 (I): -0.638 2.402 ----- -3.001 -3.816 -0.379 RESID 99 (R): ----- 0.167 -2.980 -4.407 -2.795 ----- RESID 100 (V): -1.394 -0.192 -3.710 -3.889 -3.663 -0.376 RESID 101 (A): 0.781 0.513 -0.756 -3.707 -2.926 0.154 RESID 102 (L): -2.840 -0.594 ----- 0.201 -6.551 -0.095 RESID 112 (N): ----- -0.052 -2.934 -3.960 -2.079 ----- RESID 113 (D): -5.155 -0.217 -1.969 -2.801 -3.394 -0.691 RESID 114 (F): 0.184 -0.232 -2.250 -3.676 -4.296 -0.127 DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 78 Average Difference: 0.512 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 88 Average Difference: 0.061 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 2.850 ppm Count: 79 Average Difference: 2.647 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 2.866 ppm Count: 87 Average Difference: 2.550 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 3.286 ppm Count: 82 Average Difference: 3.023 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 78 Average Difference: 0.096 +/- 0.532 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 3.984 0.256 RESID 2 (E): C 173.400 173.400 175.936 -2.536 RESID 2 (E): CA 53.400 53.400 57.080 -3.680 RESID 2 (E): CB 27.000 27.000 29.507 -2.507 RESID 3 (E): N 121.200 121.200 116.982 4.218 RESID 3 (E): HA 4.380 4.380 4.451 -0.071 RESID 3 (E): C 173.000 173.000 176.295 -3.295 RESID 3 (E): CA 54.400 54.400 55.119 -0.719 RESID 3 (E): CB 27.400 27.400 30.757 -3.357 RESID 3 (E): H 8.510 8.510 7.848 0.662 RESID 4 (L): N 122.400 122.400 121.499 0.901 RESID 4 (L): HA 4.550 4.550 4.686 -0.136 RESID 4 (L): C 172.900 172.900 175.715 -2.815 RESID 4 (L): CA 50.400 50.400 54.192 -3.792 RESID 4 (L): CB 41.700 41.700 43.012 -1.312 RESID 4 (L): H 8.460 8.460 8.347 0.113 RESID 5 (K): N 119.300 119.300 119.443 -0.143 RESID 5 (K): HA 5.420 5.420 5.280 0.140 RESID 5 (K): C 172.400 172.400 174.488 -2.088 RESID 5 (K): CA 52.300 52.300 54.850 -2.550 RESID 5 (K): CB 33.000 33.000 36.222 -3.222 RESID 5 (K): H 8.570 8.570 8.126 0.444 RESID 6 (I): N 116.900 116.900 121.924 -5.024 RESID 6 (I): HA 4.110 4.110 4.531 -0.421 RESID 6 (I): C 169.800 169.800 173.510 -3.710 RESID 6 (I): CA 55.500 55.500 59.670 -4.170 RESID 6 (I): CB 38.000 38.000 41.013 -3.013 RESID 6 (I): H 8.160 8.160 8.897 -0.737 RESID 7 (T): N 123.000 123.000 125.726 -2.726 RESID 7 (T): HA 5.220 5.220 5.037 0.183 RESID 7 (T): C 169.900 169.900 173.614 -3.714 RESID 7 (T): CA 58.400 58.400 61.785 -3.385 RESID 7 (T): CB 68.700 68.700 69.464 -0.764 RESID 7 (T): H 8.520 8.520 8.369 0.151 RESID 8 (F): N 124.000 124.000 124.231 -0.231 RESID 8 (F): HA 5.150 5.150 5.540 -0.390 RESID 8 (F): C 172.300 172.300 175.091 -2.791 RESID 8 (F): CA 53.600 53.600 55.160 -1.560 RESID 8 (F): CB 40.100 40.100 41.856 -1.756 RESID 8 (F): H 9.290 9.290 9.445 -0.155 RESID 9 (I): N 122.700 122.700 121.495 1.205 RESID 9 (I): HA 4.580 4.580 4.640 -0.060 RESID 9 (I): C 173.600 173.600 176.204 -2.604 RESID 9 (I): CA 58.200 58.200 60.931 -2.732 RESID 9 (I): CB 34.500 34.500 38.589 -4.089 RESID 9 (I): H 9.170 9.170 8.376 0.794 RESID 10 (L): N 126.700 126.700 125.355 1.345 RESID 10 (L): HA 4.320 4.320 4.498 -0.178 RESID 10 (L): C 176.500 176.500 178.502 -2.002 RESID 10 (L): CA 52.200 52.200 54.523 -2.323 RESID 10 (L): CB 37.500 37.500 42.175 -4.675 RESID 10 (L): H 9.100 9.100 9.043 0.057 RESID 11 (K): N 118.900 118.900 121.155 -2.255 RESID 11 (K): HA 3.960 3.960 4.007 -0.047 RESID 11 (K): C 174.100 174.100 177.710 -3.610 RESID 11 (K): CA 57.400 57.400 59.486 -2.087 RESID 11 (K): CB 28.900 28.900 32.459 -3.559 RESID 11 (K): H 8.520 8.520 8.710 -0.190 RESID 12 (D): N 114.400 114.400 114.861 -0.461 RESID 12 (D): HA 4.520 4.520 4.549 -0.029 RESID 12 (D): C 174.500 174.500 177.173 -2.673 RESID 12 (D): CA 50.400 50.400 54.122 -3.722 RESID 12 (D): CB 37.200 37.200 41.042 -3.842 RESID 12 (D): H 7.690 7.690 8.228 -0.538 RESID 13 (G): N 109.200 109.200 107.950 1.250 RESID 13 (G): C 171.600 171.600 174.486 -2.886 RESID 13 (G): CA 42.400 42.400 45.776 -3.377 RESID 13 (G): H 8.100 8.100 7.827 0.273 RESID 14 (S): N 118.000 118.000 115.433 2.567 RESID 14 (S): HA 4.280 4.280 4.444 -0.164 RESID 14 (S): C 169.000 169.000 173.939 -4.939 RESID 14 (S): CA 56.500 56.500 58.160 -1.660 RESID 14 (S): CB 61.000 61.000 64.035 -3.035 RESID 14 (S): H 8.110 8.110 8.027 0.083 RESID 15 (Q): N 116.300 116.300 120.473 -4.173 RESID 15 (Q): HA 5.660 5.660 5.262 0.398 RESID 15 (Q): C 173.500 173.500 176.228 -2.728 RESID 15 (Q): CA 51.700 51.700 54.755 -3.055 RESID 15 (Q): CB 29.000 29.000 31.468 -2.468 RESID 15 (Q): H 8.330 8.330 8.462 -0.132 RESID 16 (K): N 122.500 122.500 124.338 -1.838 RESID 16 (K): HA 4.330 4.330 4.620 -0.290 RESID 16 (K): C 171.300 171.300 174.420 -3.120 RESID 16 (K): CA 51.900 51.900 55.091 -3.191 RESID 16 (K): CB 34.000 34.000 36.011 -2.011 RESID 16 (K): H 8.780 8.780 8.826 -0.046 RESID 17 (T): N 120.000 120.000 118.097 1.903 RESID 17 (T): HA 5.220 5.220 5.000 0.220 RESID 17 (T): C 170.500 170.500 173.437 -2.937 RESID 17 (T): CA 58.700 58.700 60.789 -2.089 RESID 17 (T): CB 67.900 67.900 70.118 -2.218 RESID 17 (T): H 8.160 8.160 8.322 -0.162 RESID 18 (Y): N 125.600 125.600 127.237 -1.637 RESID 18 (Y): HA 4.840 4.840 4.781 0.059 RESID 18 (Y): CA 53.000 53.000 54.827 -1.827 RESID 18 (Y): CB 39.100 39.100 42.629 -3.529 RESID 18 (Y): H 9.020 9.020 9.060 -0.040 RESID 19 (E): C 174.200 174.200 175.631 -1.431 RESID 19 (E): CA 52.900 52.900 55.422 -2.522 RESID 19 (E): CB 27.300 27.300 31.037 -3.737 RESID 20 (V): N 119.000 119.000 118.150 0.850 RESID 20 (V): HA 4.840 4.840 4.557 0.283 RESID 20 (V): C 171.200 171.200 173.982 -2.782 RESID 20 (V): CA 56.600 56.600 59.944 -3.344 RESID 20 (V): CB 32.700 32.700 35.316 -2.616 RESID 20 (V): H 9.160 9.160 8.867 0.293 RESID 21 (C): N 117.500 117.500 119.580 -2.080 RESID 21 (C): HA 4.760 4.760 4.763 -0.003 RESID 21 (C): C 171.400 171.400 174.431 -3.031 RESID 21 (C): CA 54.900 54.900 57.680 -2.780 RESID 21 (C): CB 27.200 27.200 29.989 -2.789 RESID 21 (C): H 8.720 8.720 8.804 -0.084 RESID 22 (E): N 120.900 120.900 122.734 -1.834 RESID 22 (E): HA 3.410 3.410 4.076 -0.666 RESID 22 (E): C 174.300 174.300 176.895 -2.595 RESID 22 (E): CA 55.100 55.100 58.178 -3.079 RESID 22 (E): CB 26.800 26.800 29.538 -2.738 RESID 22 (E): H 8.540 8.540 8.684 -0.144 RESID 23 (G): N 112.400 112.400 115.593 -3.193 RESID 23 (G): C 171.000 171.000 174.253 -3.253 RESID 23 (G): CA 42.400 42.400 44.832 -2.432 RESID 23 (G): H 8.720 8.720 8.868 -0.148 RESID 24 (E): N 119.600 119.600 121.673 -2.073 RESID 24 (E): HA 4.330 4.330 4.472 -0.142 RESID 24 (E): C 174.400 174.400 176.023 -1.623 RESID 24 (E): CA 54.100 54.100 56.168 -2.068 RESID 24 (E): CB 28.100 28.100 30.634 -2.534 RESID 24 (E): H 7.060 7.060 7.720 -0.660 RESID 25 (T): N 113.600 113.600 117.603 -4.003 RESID 25 (T): HA 5.510 5.510 4.776 0.734 RESID 25 (T): C 173.100 173.100 175.313 -2.213 RESID 25 (T): CA 57.000 57.000 61.018 -4.018 RESID 25 (T): CB 68.700 68.700 70.720 -2.020 RESID 25 (T): H 9.080 9.080 8.577 0.503 RESID 26 (I): N 120.300 120.300 123.688 -3.388 RESID 26 (I): HA 3.630 3.630 4.015 -0.385 RESID 26 (I): C 174.700 174.700 177.754 -3.054 RESID 26 (I): CA 63.700 63.700 63.513 0.187 RESID 26 (I): CB 33.000 33.000 36.918 -3.918 RESID 26 (I): H 7.860 7.860 8.359 -0.499 RESID 27 (L): N 117.600 117.600 120.301 -2.701 RESID 27 (L): HA 3.750 3.750 4.179 -0.429 RESID 27 (L): C 174.000 174.000 178.867 -4.867 RESID 27 (L): CA 54.900 54.900 57.181 -2.281 RESID 27 (L): CB 39.300 39.300 40.802 -1.502 RESID 27 (L): H 6.580 6.580 8.576 -1.996 RESID 28 (D): N 120.000 120.000 121.171 -1.171 RESID 28 (D): HA 4.250 4.250 4.421 -0.171 RESID 28 (D): C 177.900 177.900 178.973 -1.073 RESID 28 (D): CA 55.000 55.000 58.752 -3.752 RESID 28 (D): CB 36.900 36.900 40.775 -3.875 RESID 28 (D): H 7.880 7.880 8.141 -0.261 RESID 29 (I): N 122.100 122.100 120.542 1.558 RESID 29 (I): HA 3.740 3.740 3.890 -0.150 RESID 29 (I): C 175.700 175.700 177.955 -2.255 RESID 29 (I): CA 62.100 62.100 65.441 -3.341 RESID 29 (I): CB 36.500 36.500 38.134 -1.634 RESID 29 (I): H 8.340 8.340 8.571 -0.231 RESID 30 (A): N 124.100 124.100 122.593 1.507 RESID 30 (A): HA 3.340 3.340 3.701 -0.361 RESID 30 (A): C 177.600 177.600 179.334 -1.734 RESID 30 (A): CA 52.800 52.800 55.335 -2.535 RESID 30 (A): CB 16.800 16.800 18.350 -1.550 RESID 30 (A): H 8.430 8.430 8.559 -0.129 RESID 31 (Q): N 116.000 116.000 116.026 -0.026 RESID 31 (Q): HA 4.160 4.160 4.252 -0.092 RESID 31 (Q): C 178.100 178.100 178.120 -0.020 RESID 31 (Q): CA 56.700 56.700 57.272 -0.572 RESID 31 (Q): CB 25.200 25.200 29.286 -4.086 RESID 31 (Q): H 8.760 8.760 8.077 0.683 RESID 32 (G): N 108.700 108.700 107.408 1.292 RESID 32 (G): C 171.700 171.700 175.126 -3.426 RESID 32 (G): CA 43.200 43.200 45.954 -2.754 RESID 32 (G): H 8.220 8.220 8.108 0.112 RESID 33 (H): N 115.000 115.000 119.100 -4.100 RESID 33 (H): HA 4.430 4.430 4.617 -0.187 RESID 33 (H): C 169.800 169.800 174.416 -4.616 RESID 33 (H): CA 53.400 53.400 55.533 -2.133 RESID 33 (H): CB 25.500 25.500 30.896 -5.396 RESID 33 (H): H 6.980 6.980 8.028 -1.048 RESID 34 (N): N 113.700 113.700 114.970 -1.270 RESID 34 (N): HA 4.330 4.330 4.358 -0.028 RESID 34 (N): C 172.000 172.000 175.089 -3.089 RESID 34 (N): CA 52.100 52.100 53.888 -1.788 RESID 34 (N): CB 34.000 34.000 36.622 -2.622 RESID 34 (N): H 7.700 7.700 8.219 -0.519 RESID 35 (L): N 115.600 115.600 118.219 -2.619 RESID 35 (L): HA 4.250 4.250 4.203 0.047 RESID 35 (L): C 174.900 174.900 176.816 -1.916 RESID 35 (L): CA 51.300 51.300 55.457 -4.157 RESID 35 (L): CB 39.200 39.200 42.337 -3.137 RESID 35 (L): H 7.980 7.980 7.394 0.586 RESID 36 (D): N 120.100 120.100 125.574 -5.474 RESID 36 (D): HA 4.430 4.430 4.698 -0.268 RESID 36 (D): C 171.100 171.100 174.951 -3.851 RESID 36 (D): CA 51.000 51.000 54.086 -3.086 RESID 36 (D): CB 36.200 36.200 40.104 -3.904 RESID 36 (D): H 8.610 8.610 8.642 -0.032 RESID 37 (M): N 123.900 123.900 118.015 5.885 RESID 37 (M): HA 4.280 4.280 4.867 -0.587 RESID 37 (M): C 171.200 171.200 174.306 -3.106 RESID 37 (M): CA 52.800 52.800 53.977 -1.177 RESID 37 (M): CB 33.000 33.000 35.764 -2.764 RESID 37 (M): H 7.670 7.670 7.542 0.128 RESID 38 (E): N 128.600 128.600 122.804 5.796 RESID 38 (E): HA 4.290 4.290 4.396 -0.106 RESID 38 (E): CA 53.200 53.200 56.164 -2.964 RESID 38 (E): CB 29.400 29.400 29.259 0.141 RESID 38 (E): H 9.060 9.060 8.815 0.245 RESID 51 (H): C 170.700 170.700 174.345 -3.645 RESID 51 (H): CA 52.800 52.800 53.869 -1.069 RESID 51 (H): CB 27.700 27.700 28.569 -0.869 RESID 53 (I): N 122.200 122.200 121.088 1.112 RESID 53 (I): HA 4.010 4.010 4.947 -0.937 RESID 53 (I): C 174.400 174.400 173.443 0.957 RESID 53 (I): CA 58.700 58.700 58.653 0.047 RESID 53 (I): CB 36.300 36.300 41.953 -5.653 RESID 53 (I): H 8.800 8.800 8.136 0.664 RESID 54 (V): N 130.200 130.200 126.378 3.822 RESID 54 (V): HA 3.870 3.870 4.759 -0.889 RESID 54 (V): C 172.500 172.500 174.705 -2.205 RESID 54 (V): CA 60.900 60.900 59.601 1.299 RESID 54 (V): CB 29.600 29.600 35.227 -5.627 RESID 54 (V): H 8.380 8.380 8.833 -0.453 RESID 55 (D): N 129.100 129.100 127.002 2.098 RESID 55 (D): HA 4.590 4.590 4.676 -0.086 RESID 55 (D): CA 50.700 50.700 53.577 -2.877 RESID 55 (D): CB 40.500 40.500 41.886 -1.386 RESID 55 (D): H 8.160 8.160 8.099 0.061 RESID 56 (P): HA 4.170 4.170 4.235 -0.065 RESID 56 (P): C 174.900 174.900 177.441 -2.541 RESID 56 (P): CA 63.000 63.000 64.860 -1.860 RESID 56 (P): CB 29.400 29.400 31.727 -2.326 RESID 57 (D): N 117.100 117.100 117.690 -0.590 RESID 57 (D): HA 4.370 4.370 4.400 -0.030 RESID 57 (D): C 174.100 174.100 177.595 -3.495 RESID 57 (D): CA 53.700 53.700 56.837 -3.136 RESID 57 (D): CB 36.800 36.800 40.936 -4.136 RESID 57 (D): H 9.110 9.110 8.697 0.413 RESID 58 (Y): N 115.800 115.800 117.674 -1.874 RESID 58 (Y): HA 4.360 4.360 4.474 -0.114 RESID 58 (Y): C 173.200 173.200 177.916 -4.716 RESID 58 (Y): CA 56.700 56.700 59.609 -2.909 RESID 58 (Y): CB 38.900 38.900 39.118 -0.218 RESID 58 (Y): H 8.190 8.190 7.831 0.359 RESID 59 (Y): N 120.100 120.100 121.495 -1.395 RESID 59 (Y): HA 3.780 3.780 4.172 -0.392 RESID 59 (Y): CA 60.100 60.100 60.392 -0.292 RESID 59 (Y): CB 36.400 36.400 38.382 -1.982 RESID 59 (Y): H 7.420 7.420 8.037 -0.617 RESID 60 (D): N 115.200 115.200 118.285 -3.085 RESID 60 (D): HA 4.360 4.360 4.567 -0.207 RESID 60 (D): C 173.100 173.100 176.023 -2.923 RESID 60 (D): CA 53.400 53.400 55.316 -1.916 RESID 60 (D): CB 37.500 37.500 40.128 -2.628 RESID 60 (D): H 8.440 8.440 8.184 0.256 RESID 61 (A): N 120.200 120.200 120.656 -0.456 RESID 61 (A): HA 4.180 4.180 4.506 -0.326 RESID 61 (A): C 175.000 175.000 177.378 -2.378 RESID 61 (A): CA 49.300 49.300 51.645 -2.345 RESID 61 (A): CB 16.200 16.200 20.344 -4.144 RESID 61 (A): H 7.300 7.300 7.432 -0.132 RESID 62 (L): N 118.000 118.000 122.312 -4.312 RESID 62 (L): HA 4.290 4.290 4.649 -0.359 RESID 62 (L): CA 50.100 50.100 52.819 -2.719 RESID 62 (L): CB 38.700 38.700 41.774 -3.074 RESID 62 (L): H 6.680 6.680 7.516 -0.836 RESID 63 (P): HA 4.320 4.320 4.587 -0.267 RESID 63 (P): C 173.500 173.500 176.007 -2.507 RESID 63 (P): CA 59.700 59.700 62.045 -2.345 RESID 63 (P): CB 28.500 28.500 32.462 -3.962 RESID 64 (E): N 124.500 124.500 119.156 5.344 RESID 64 (E): HA 4.180 4.180 4.557 -0.377 RESID 64 (E): CA 52.500 52.500 54.501 -2.001 RESID 64 (E): CB 25.800 25.800 30.415 -4.615 RESID 64 (E): H 8.590 8.590 8.446 0.144 RESID 65 (P): HA 4.170 4.170 4.653 -0.483 RESID 65 (P): C 174.900 174.900 176.088 -1.188 RESID 65 (P): CA 63.000 63.000 62.034 0.966 RESID 65 (P): CB 28.500 28.500 33.244 -4.744 RESID 66 (E): N 123.300 123.300 119.901 3.399 RESID 66 (E): HA 4.330 4.330 4.104 0.226 RESID 66 (E): C 174.200 174.200 177.391 -3.191 RESID 66 (E): CA 52.500 52.500 56.839 -4.339 RESID 66 (E): CB 27.400 27.400 30.404 -3.004 RESID 66 (E): H 9.080 9.080 8.556 0.524 RESID 67 (D): N 120.100 120.100 121.645 -1.545 RESID 67 (D): HA 4.240 4.240 4.578 -0.338 RESID 67 (D): C 174.900 174.900 176.458 -1.558 RESID 67 (D): CA 55.400 55.400 56.516 -1.116 RESID 67 (D): CB 37.800 37.800 40.941 -3.141 RESID 67 (D): H 8.690 8.690 8.677 0.013 RESID 68 (D): N 116.800 116.800 117.009 -0.209 RESID 68 (D): HA 4.240 4.240 4.541 -0.301 RESID 68 (D): C 175.500 175.500 177.487 -1.987 RESID 68 (D): CA 54.300 54.300 56.116 -1.816 RESID 68 (D): CB 36.100 36.100 41.222 -5.122 RESID 68 (D): H 8.400 8.400 8.568 -0.168 RESID 69 (E): N 123.600 123.600 119.582 4.018 RESID 69 (E): HA 4.150 4.150 4.141 0.009 RESID 69 (E): C 175.200 175.200 178.525 -3.325 RESID 69 (E): CA 56.200 56.200 58.908 -2.708 RESID 69 (E): CB 26.000 26.000 30.096 -4.096 RESID 69 (E): H 7.530 7.530 8.001 -0.471 RESID 70 (N): N 119.100 119.100 117.780 1.320 RESID 70 (N): HA 4.360 4.360 4.520 -0.160 RESID 70 (N): C 175.200 175.200 176.776 -1.576 RESID 70 (N): CA 53.700 53.700 55.303 -1.603 RESID 70 (N): CB 34.800 34.800 37.819 -3.019 RESID 70 (N): H 7.960 7.960 8.442 -0.482 RESID 71 (D): N 118.400 118.400 119.878 -1.478 RESID 71 (D): HA 4.250 4.250 4.403 -0.153 RESID 71 (D): C 176.000 176.000 177.654 -1.654 RESID 71 (D): CA 54.600 54.600 56.974 -2.373 RESID 71 (D): CB 37.500 37.500 40.879 -3.379 RESID 71 (D): H 8.250 8.250 8.362 -0.112 RESID 72 (M): N 117.300 117.300 116.673 0.627 RESID 72 (M): HA 4.370 4.370 4.193 0.177 RESID 72 (M): C 177.800 177.800 177.781 0.019 RESID 72 (M): CA 53.700 53.700 57.881 -4.181 RESID 72 (M): CB 32.400 32.400 32.270 0.130 RESID 72 (M): H 7.240 7.240 7.605 -0.365 RESID 73 (L): N 123.000 123.000 120.539 2.461 RESID 73 (L): HA 3.760 3.760 4.177 -0.417 RESID 73 (L): C 175.700 175.700 179.411 -3.711 RESID 73 (L): CA 54.900 54.900 57.622 -2.722 RESID 73 (L): CB 38.100 38.100 41.714 -3.614 RESID 73 (L): H 8.600 8.600 7.243 1.357 RESID 74 (D): N 118.500 118.500 118.932 -0.432 RESID 74 (D): HA 4.340 4.340 4.398 -0.058 RESID 74 (D): C 174.700 174.700 177.808 -3.108 RESID 74 (D): CA 54.300 54.300 56.880 -2.580 RESID 74 (D): CB 38.200 38.200 40.759 -2.559 RESID 74 (D): H 7.250 7.250 7.706 -0.456 RESID 75 (L): N 116.300 116.300 118.312 -2.012 RESID 75 (L): HA 4.300 4.300 4.149 0.151 RESID 75 (L): C 174.500 174.500 177.248 -2.748 RESID 75 (L): CA 51.300 51.300 55.504 -4.204 RESID 75 (L): CB 39.600 39.600 41.684 -2.084 RESID 75 (L): H 7.000 7.000 7.361 -0.361 RESID 76 (A): N 124.600 124.600 120.988 3.612 RESID 76 (A): HA 4.100 4.100 4.407 -0.307 RESID 76 (A): C 174.200 174.200 176.525 -2.325 RESID 76 (A): CA 49.500 49.500 51.321 -1.821 RESID 76 (A): CB 15.200 15.200 20.562 -5.362 RESID 76 (A): H 7.590 7.590 7.531 0.059 RESID 77 (Y): N 122.900 122.900 124.851 -1.951 RESID 77 (Y): HA 4.430 4.430 4.279 0.151 RESID 77 (Y): C 174.100 174.100 177.067 -2.967 RESID 77 (Y): CA 54.900 54.900 59.131 -4.231 RESID 77 (Y): CB 35.900 35.900 39.142 -3.242 RESID 77 (Y): H 8.150 8.150 8.678 -0.528 RESID 78 (G): N 112.900 112.900 114.662 -1.762 RESID 78 (G): C 171.800 171.800 173.786 -1.986 RESID 78 (G): CA 43.700 43.700 44.560 -0.860 RESID 78 (G): H 8.320 8.320 8.290 0.030 RESID 79 (L): N 119.300 119.300 119.335 -0.035 RESID 79 (L): HA 3.790 3.790 4.131 -0.341 RESID 79 (L): C 174.000 174.000 176.412 -2.412 RESID 79 (L): CA 54.000 54.000 55.245 -1.245 RESID 79 (L): CB 39.900 39.900 42.800 -2.901 RESID 79 (L): H 7.120 7.120 7.822 -0.702 RESID 80 (T): N 118.500 118.500 117.690 0.810 RESID 80 (T): HA 4.860 4.860 4.425 0.435 RESID 80 (T): C 173.300 173.300 175.682 -2.382 RESID 80 (T): CA 57.600 57.600 61.236 -3.636 RESID 80 (T): CB 71.000 71.000 69.829 1.171 RESID 80 (T): H 9.240 9.240 8.067 1.173 RESID 81 (E): N 118.000 118.000 120.228 -2.228 RESID 81 (E): HA 4.110 4.110 4.083 0.027 RESID 81 (E): C 173.900 173.900 176.002 -2.102 RESID 81 (E): CA 55.400 55.400 58.722 -3.322 RESID 81 (E): CB 26.700 26.700 28.913 -2.213 RESID 81 (E): H 9.020 9.020 8.853 0.167 RESID 82 (T): N 106.400 106.400 105.974 0.426 RESID 82 (T): HA 3.950 3.950 2.552 1.398 RESID 82 (T): C 171.700 171.700 173.340 -1.640 RESID 82 (T): CA 56.800 56.800 59.854 -3.054 RESID 82 (T): CB 63.800 63.800 68.135 -4.335 RESID 82 (T): H 7.630 7.630 7.461 0.169 RESID 83 (S): N 121.500 121.500 118.705 2.795 RESID 83 (S): HA 5.080 5.080 4.631 0.449 RESID 83 (S): C 170.900 170.900 174.301 -3.401 RESID 83 (S): CA 59.000 59.000 59.631 -0.631 RESID 83 (S): CB 61.700 61.700 63.748 -2.048 RESID 83 (S): H 6.930 6.930 7.777 -0.847 RESID 84 (R): N 119.300 119.300 126.601 -7.301 RESID 84 (R): HA 4.870 4.870 4.713 0.157 RESID 84 (R): C 172.400 172.400 173.934 -1.534 RESID 84 (R): CA 49.300 49.300 54.938 -5.638 RESID 84 (R): CB 32.400 32.400 34.551 -2.151 RESID 84 (R): H 9.280 9.280 9.079 0.201 RESID 88 (Q): HA 4.430 4.430 4.563 -0.133 RESID 88 (Q): C 172.500 172.500 175.619 -3.119 RESID 88 (Q): CA 51.000 51.000 55.082 -4.082 RESID 88 (Q): CB 27.000 27.000 30.402 -3.402 RESID 90 (K): N 123.700 123.700 125.001 -1.301 RESID 90 (K): HA 4.450 4.450 4.969 -0.519 RESID 90 (K): C 173.500 173.500 175.513 -2.013 RESID 90 (K): CA 51.500 51.500 53.927 -2.427 RESID 90 (K): CB 31.900 31.900 34.366 -2.466 RESID 90 (K): H 8.330 8.330 8.131 0.199 RESID 91 (M): N 118.200 118.200 119.322 -1.122 RESID 91 (M): HA 4.330 4.330 4.562 -0.232 RESID 91 (M): C 174.300 174.300 175.479 -1.179 RESID 91 (M): CA 51.800 51.800 55.629 -3.829 RESID 91 (M): CB 27.200 27.200 31.582 -4.382 RESID 91 (M): H 8.620 8.620 8.489 0.131 RESID 92 (S): N 117.000 117.000 117.572 -0.572 RESID 92 (S): HA 4.610 4.610 4.822 -0.212 RESID 92 (S): C 171.300 171.300 175.150 -3.850 RESID 92 (S): CA 54.000 54.000 56.581 -2.582 RESID 92 (S): CB 63.700 63.700 66.259 -2.559 RESID 92 (S): H 6.970 6.970 8.233 -1.263 RESID 93 (K): N 121.700 121.700 121.157 0.543 RESID 93 (K): HA 3.970 3.970 4.086 -0.116 RESID 93 (K): C 175.200 175.200 177.624 -2.424 RESID 93 (K): CA 56.700 56.700 58.892 -2.192 RESID 93 (K): CB 29.100 29.100 32.039 -2.939 RESID 93 (K): H 9.260 9.260 8.949 0.311 RESID 94 (D): N 116.700 116.700 119.104 -2.404 RESID 94 (D): HA 4.360 4.360 4.534 -0.174 RESID 94 (D): C 174.300 174.300 177.664 -3.364 RESID 94 (D): CA 53.700 53.700 56.355 -2.655 RESID 94 (D): CB 37.900 37.900 41.328 -3.428 RESID 94 (D): H 8.020 8.020 7.630 0.390 RESID 95 (I): N 109.000 109.000 113.187 -4.187 RESID 95 (I): HA 4.660 4.660 4.527 0.133 RESID 95 (I): C 170.600 170.600 175.117 -4.517 RESID 95 (I): CA 57.300 57.300 60.921 -3.621 RESID 95 (I): CB 35.200 35.200 38.146 -2.946 RESID 95 (I): H 7.240 7.240 7.518 -0.278 RESID 96 (D): N 119.800 119.800 122.123 -2.323 RESID 96 (D): HA 4.180 4.180 4.422 -0.242 RESID 96 (D): C 174.900 174.900 176.786 -1.886 RESID 96 (D): CA 53.700 53.700 53.974 -0.274 RESID 96 (D): CB 39.000 39.000 38.888 0.112 RESID 96 (D): H 6.950 6.950 8.128 -1.178 RESID 97 (G): N 118.500 118.500 110.319 8.181 RESID 97 (G): C 170.500 170.500 173.484 -2.984 RESID 97 (G): CA 42.300 42.300 44.544 -2.244 RESID 97 (G): H 9.210 9.210 8.463 0.747 RESID 98 (I): N 121.300 121.300 121.431 -0.131 RESID 98 (I): HA 4.600 4.600 2.171 2.429 RESID 98 (I): CA 58.600 58.600 61.995 -3.395 RESID 98 (I): CB 34.700 34.700 38.446 -3.746 RESID 98 (I): H 7.660 7.660 8.086 -0.426 RESID 99 (R): HA 5.350 5.350 5.196 0.154 RESID 99 (R): C 172.200 172.200 174.986 -2.786 RESID 99 (R): CA 50.100 50.100 54.402 -4.302 RESID 99 (R): CB 30.500 30.500 33.586 -3.086 RESID 100 (V): N 114.900 114.900 116.524 -1.624 RESID 100 (V): HA 4.820 4.820 5.125 -0.305 RESID 100 (V): C 169.600 169.600 173.337 -3.737 RESID 100 (V): CA 55.200 55.200 59.139 -3.939 RESID 100 (V): CB 32.300 32.300 35.912 -3.612 RESID 100 (V): H 8.440 8.440 8.901 -0.461 RESID 101 (A): N 123.400 123.400 122.836 0.564 RESID 101 (A): HA 5.310 5.310 4.756 0.554 RESID 101 (A): C 174.400 174.400 175.142 -0.742 RESID 101 (A): CA 46.800 46.800 50.385 -3.585 RESID 101 (A): CB 18.800 18.800 21.859 -3.059 RESID 101 (A): H 9.040 9.040 8.942 0.098 RESID 102 (L): N 120.600 120.600 124.127 -3.527 RESID 102 (L): HA 4.570 4.570 5.101 -0.531 RESID 102 (L): CA 52.200 52.200 51.894 0.306 RESID 102 (L): CB 37.900 37.900 44.989 -7.089 RESID 102 (L): H 8.260 8.260 7.981 0.279 RESID 112 (N): HA 4.580 4.580 4.880 -0.300 RESID 112 (N): C 171.900 171.900 174.306 -2.406 RESID 112 (N): CA 50.400 50.400 53.370 -2.970 RESID 112 (N): CB 36.700 36.700 40.953 -4.253 RESID 113 (D): N 120.300 120.300 122.922 -2.622 RESID 113 (D): HA 4.440 4.440 4.437 0.003 RESID 113 (D): C 173.000 173.000 175.789 -2.789 RESID 113 (D): CA 51.600 51.600 55.203 -3.603 RESID 113 (D): CB 38.100 38.100 40.590 -2.490 RESID 113 (D): H 8.040 8.040 8.797 -0.757 RESID 114 (F): N 120.100 120.100 120.396 -0.296 RESID 114 (F): HA 4.610 4.610 4.710 -0.100 RESID 114 (F): C 172.200 172.200 175.782 -3.582 RESID 114 (F): CA 54.900 54.900 58.267 -3.367 RESID 114 (F): CB 36.500 36.500 39.529 -3.030 RESID 114 (F): H 8.110 8.110 8.519 -0.409 N HA C CA CB H RESID 3 (E): 4.218 -0.071 -3.295 -0.719 -3.357 0.662 RESID 4 (L): 0.901 -0.136 -2.815 -3.792 -1.312 0.113 RESID 5 (K): -0.143 0.140 -2.088 -2.550 -3.222 0.444 RESID 6 (I): -5.024 -0.421 -3.710 -4.170 -3.013 -0.737 RESID 7 (T): -2.726 0.183 -3.714 -3.385 -0.764 0.151 RESID 8 (F): -0.231 -0.390 -2.791 -1.560 -1.756 -0.155 RESID 9 (I): 1.205 -0.060 -2.604 -2.732 -4.089 0.794 RESID 10 (L): 1.345 -0.178 -2.002 -2.323 -4.675 0.057 RESID 11 (K): -2.255 -0.047 -3.610 -2.087 -3.559 -0.190 RESID 12 (D): -0.461 -0.029 -2.673 -3.722 -3.842 -0.538 RESID 13 (G): 1.250 ----- -2.886 -3.377 ----- 0.273 RESID 14 (S): 2.567 -0.164 -4.939 -1.660 -3.035 0.083 RESID 15 (Q): -4.173 0.398 -2.728 -3.055 -2.468 -0.132 RESID 16 (K): -1.838 -0.290 -3.120 -3.191 -2.011 -0.046 RESID 17 (T): 1.903 0.220 -2.937 -2.089 -2.218 -0.162 RESID 18 (Y): -1.637 0.059 ----- -1.827 -3.529 -0.040 RESID 19 (E): ----- ----- -1.431 -2.522 -3.737 ----- RESID 20 (V): 0.850 0.283 -2.782 -3.344 -2.616 0.293 RESID 21 (C): -2.080 -0.003 -3.031 -2.780 -2.789 -0.084 RESID 22 (E): -1.834 -0.666 -2.595 -3.079 -2.738 -0.144 RESID 23 (G): -3.193 ----- -3.253 -2.432 ----- -0.148 RESID 24 (E): -2.073 -0.142 -1.623 -2.068 -2.534 -0.660 RESID 25 (T): -4.003 0.734 -2.213 -4.018 -2.020 0.503 RESID 26 (I): -3.388 -0.385 -3.054 0.187 -3.918 -0.499 RESID 27 (L): -2.701 -0.429 -4.867 -2.281 -1.502 -1.996 RESID 28 (D): -1.171 -0.171 -1.073 -3.752 -3.875 -0.261 RESID 29 (I): 1.558 -0.150 -2.255 -3.341 -1.634 -0.231 RESID 30 (A): 1.507 -0.361 -1.734 -2.535 -1.550 -0.129 RESID 31 (Q): -0.026 -0.092 -0.020 -0.572 -4.086 0.683 RESID 32 (G): 1.292 ----- -3.426 -2.754 ----- 0.112 RESID 33 (H): -4.100 -0.187 -4.616 -2.133 -5.396 -1.048 RESID 34 (N): -1.270 -0.028 -3.089 -1.788 -2.622 -0.519 RESID 35 (L): -2.619 0.047 -1.916 -4.157 -3.137 0.586 RESID 36 (D): -5.474 -0.268 -3.851 -3.086 -3.904 -0.032 RESID 37 (M): 5.885 -0.587 -3.106 -1.177 -2.764 0.128 RESID 38 (E): 5.796 -0.106 ----- -2.964 0.141 0.245 RESID 51 (H): ----- ----- -3.645 -1.069 -0.869 ----- RESID 53 (I): 1.112 -0.937 0.957 0.047 -5.653 0.664 RESID 54 (V): 3.822 -0.889 -2.205 1.299 -5.627 -0.453 RESID 55 (D): 2.098 -0.086 ----- -2.877 -1.386 0.061 RESID 56 (P): ----- -0.065 -2.541 -1.860 -2.326 ----- RESID 57 (D): -0.590 -0.030 -3.495 -3.136 -4.136 0.413 RESID 58 (Y): -1.874 -0.114 -4.716 -2.909 -0.218 0.359 RESID 59 (Y): -1.395 -0.392 ----- -0.292 -1.982 -0.617 RESID 60 (D): -3.085 -0.207 -2.923 -1.916 -2.628 0.256 RESID 61 (A): -0.456 -0.326 -2.378 -2.345 -4.144 -0.132 RESID 62 (L): -4.312 -0.359 ----- -2.719 -3.074 -0.836 RESID 63 (P): ----- -0.267 -2.507 -2.345 -3.962 ----- RESID 64 (E): 5.344 -0.377 ----- -2.001 -4.615 0.144 RESID 65 (P): ----- -0.483 -1.188 0.966 -4.744 ----- RESID 66 (E): 3.399 0.226 -3.191 -4.339 -3.004 0.524 RESID 67 (D): -1.545 -0.338 -1.558 -1.116 -3.141 0.013 RESID 68 (D): -0.209 -0.301 -1.987 -1.816 -5.122 -0.168 RESID 69 (E): 4.018 0.009 -3.325 -2.708 -4.096 -0.471 RESID 70 (N): 1.320 -0.160 -1.576 -1.603 -3.019 -0.482 RESID 71 (D): -1.478 -0.153 -1.654 -2.373 -3.379 -0.112 RESID 72 (M): 0.627 0.177 0.019 -4.181 0.130 -0.365 RESID 73 (L): 2.461 -0.417 -3.711 -2.722 -3.614 1.357 RESID 74 (D): -0.432 -0.058 -3.108 -2.580 -2.559 -0.456 RESID 75 (L): -2.012 0.151 -2.748 -4.204 -2.084 -0.361 RESID 76 (A): 3.612 -0.307 -2.325 -1.821 -5.362 0.059 RESID 77 (Y): -1.951 0.151 -2.967 -4.231 -3.242 -0.528 RESID 78 (G): -1.762 ----- -1.986 -0.860 ----- 0.030 RESID 79 (L): -0.035 -0.341 -2.412 -1.245 -2.901 -0.702 RESID 80 (T): 0.810 0.435 -2.382 -3.636 1.171 1.173 RESID 81 (E): -2.228 0.027 -2.102 -3.322 -2.213 0.167 RESID 82 (T): 0.426 1.398 -1.640 -3.054 -4.335 0.169 RESID 83 (S): 2.795 0.449 -3.401 -0.631 -2.048 -0.847 RESID 84 (R): -7.301 0.157 -1.534 -5.638 -2.151 0.201 RESID 88 (Q): ----- -0.133 -3.119 -4.082 -3.402 ----- RESID 90 (K): -1.301 -0.519 -2.013 -2.427 -2.466 0.199 RESID 91 (M): -1.122 -0.232 -1.179 -3.829 -4.382 0.131 RESID 92 (S): -0.572 -0.212 -3.850 -2.582 -2.559 -1.263 RESID 93 (K): 0.543 -0.116 -2.424 -2.192 -2.939 0.311 RESID 94 (D): -2.404 -0.174 -3.364 -2.655 -3.428 0.390 RESID 95 (I): -4.187 0.133 -4.517 -3.621 -2.946 -0.278 RESID 96 (D): -2.323 -0.242 -1.886 -0.274 0.112 -1.178 RESID 97 (G): 8.181 ----- -2.984 -2.244 ----- 0.747 RESID 98 (I): -0.131 2.429 ----- -3.395 -3.746 -0.426 RESID 99 (R): ----- 0.154 -2.786 -4.302 -3.086 ----- RESID 100 (V): -1.624 -0.305 -3.737 -3.939 -3.612 -0.461 RESID 101 (A): 0.564 0.554 -0.742 -3.585 -3.059 0.098 RESID 102 (L): -3.527 -0.531 ----- 0.306 -7.089 0.279 RESID 112 (N): ----- -0.300 -2.406 -2.970 -4.253 ----- RESID 113 (D): -2.622 0.003 -2.789 -3.603 -2.490 -0.757 RESID 114 (F): -0.296 -0.100 -3.582 -3.367 -3.030 -0.409 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 78 Average Difference: 0.407 +/- 2.808 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 88 Average Difference: 0.052 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 2.838 ppm Count: 79 Average Difference: 2.633 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 2.821 ppm Count: 87 Average Difference: 2.512 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 3.296 ppm Count: 82 Average Difference: 2.985 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 78 Average Difference: 0.079 +/- 0.542 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.624 -0.384 RESID 2 (E): C 173.400 173.400 175.346 -1.946 RESID 2 (E): CA 53.400 53.400 55.582 -2.182 RESID 2 (E): CB 27.000 27.000 31.808 -4.808 RESID 3 (E): N 121.200 121.200 120.524 0.676 RESID 3 (E): HA 4.380 4.380 4.579 -0.199 RESID 3 (E): C 173.000 173.000 176.228 -3.228 RESID 3 (E): CA 54.400 54.400 56.732 -2.332 RESID 3 (E): CB 27.400 27.400 30.251 -2.851 RESID 3 (E): H 8.510 8.510 8.520 -0.010 RESID 4 (L): N 122.400 122.400 123.819 -1.419 RESID 4 (L): HA 4.550 4.550 4.845 -0.295 RESID 4 (L): C 172.900 172.900 175.586 -2.686 RESID 4 (L): CA 50.400 50.400 52.883 -2.483 RESID 4 (L): CB 41.700 41.700 46.432 -4.732 RESID 4 (L): H 8.460 8.460 9.041 -0.581 RESID 5 (K): N 119.300 119.300 118.888 0.412 RESID 5 (K): HA 5.420 5.420 5.318 0.102 RESID 5 (K): C 172.400 172.400 174.400 -2.000 RESID 5 (K): CA 52.300 52.300 54.631 -2.331 RESID 5 (K): CB 33.000 33.000 36.554 -3.554 RESID 5 (K): H 8.570 8.570 8.298 0.272 RESID 6 (I): N 116.900 116.900 121.724 -4.824 RESID 6 (I): HA 4.110 4.110 4.532 -0.422 RESID 6 (I): C 169.800 169.800 173.380 -3.580 RESID 6 (I): CA 55.500 55.500 59.253 -3.753 RESID 6 (I): CB 38.000 38.000 40.864 -2.865 RESID 6 (I): H 8.160 8.160 8.868 -0.708 RESID 7 (T): N 123.000 123.000 125.472 -2.472 RESID 7 (T): HA 5.220 5.220 5.170 0.050 RESID 7 (T): C 169.900 169.900 173.443 -3.543 RESID 7 (T): CA 58.400 58.400 61.124 -2.724 RESID 7 (T): CB 68.700 68.700 69.902 -1.202 RESID 7 (T): H 8.520 8.520 8.643 -0.123 RESID 8 (F): N 124.000 124.000 123.996 0.004 RESID 8 (F): HA 5.150 5.150 5.549 -0.399 RESID 8 (F): C 172.300 172.300 175.143 -2.843 RESID 8 (F): CA 53.600 53.600 54.962 -1.362 RESID 8 (F): CB 40.100 40.100 41.898 -1.798 RESID 8 (F): H 9.290 9.290 9.337 -0.047 RESID 9 (I): N 122.700 122.700 122.479 0.221 RESID 9 (I): HA 4.580 4.580 4.630 -0.050 RESID 9 (I): C 173.600 173.600 176.173 -2.573 RESID 9 (I): CA 58.200 58.200 61.071 -2.871 RESID 9 (I): CB 34.500 34.500 37.929 -3.429 RESID 9 (I): H 9.170 9.170 8.654 0.516 RESID 10 (L): N 126.700 126.700 127.051 -0.351 RESID 10 (L): HA 4.320 4.320 4.330 -0.010 RESID 10 (L): C 176.500 176.500 178.678 -2.178 RESID 10 (L): CA 52.200 52.200 55.236 -3.035 RESID 10 (L): CB 37.500 37.500 41.978 -4.478 RESID 10 (L): H 9.100 9.100 8.942 0.158 RESID 11 (K): N 118.900 118.900 120.144 -1.244 RESID 11 (K): HA 3.960 3.960 4.212 -0.252 RESID 11 (K): C 174.100 174.100 177.246 -3.146 RESID 11 (K): CA 57.400 57.400 58.466 -1.066 RESID 11 (K): CB 28.900 28.900 32.211 -3.311 RESID 11 (K): H 8.520 8.520 8.984 -0.464 RESID 12 (D): N 114.400 114.400 118.393 -3.993 RESID 12 (D): HA 4.520 4.520 4.640 -0.120 RESID 12 (D): C 174.500 174.500 176.834 -2.334 RESID 12 (D): CA 50.400 50.400 54.316 -3.916 RESID 12 (D): CB 37.200 37.200 40.189 -2.989 RESID 12 (D): H 7.690 7.690 8.049 -0.359 RESID 13 (G): N 109.200 109.200 108.757 0.443 RESID 13 (G): C 171.600 171.600 174.427 -2.827 RESID 13 (G): CA 42.400 42.400 45.413 -3.013 RESID 13 (G): H 8.100 8.100 7.612 0.488 RESID 14 (S): N 118.000 118.000 115.316 2.684 RESID 14 (S): HA 4.280 4.280 4.361 -0.081 RESID 14 (S): C 169.000 169.000 173.735 -4.735 RESID 14 (S): CA 56.500 56.500 58.520 -2.020 RESID 14 (S): CB 61.000 61.000 63.770 -2.770 RESID 14 (S): H 8.110 8.110 7.834 0.276 RESID 15 (Q): N 116.300 116.300 120.608 -4.308 RESID 15 (Q): HA 5.660 5.660 5.222 0.438 RESID 15 (Q): C 173.500 173.500 176.072 -2.572 RESID 15 (Q): CA 51.700 51.700 54.928 -3.228 RESID 15 (Q): CB 29.000 29.000 30.986 -1.986 RESID 15 (Q): H 8.330 8.330 8.522 -0.192 RESID 16 (K): N 122.500 122.500 125.397 -2.897 RESID 16 (K): HA 4.330 4.330 4.541 -0.211 RESID 16 (K): C 171.300 171.300 174.458 -3.158 RESID 16 (K): CA 51.900 51.900 54.941 -3.042 RESID 16 (K): CB 34.000 34.000 35.968 -1.968 RESID 16 (K): H 8.780 8.780 8.700 0.080 RESID 17 (T): N 120.000 120.000 120.100 -0.100 RESID 17 (T): HA 5.220 5.220 4.848 0.372 RESID 17 (T): C 170.500 170.500 173.256 -2.756 RESID 17 (T): CA 58.700 58.700 61.882 -3.182 RESID 17 (T): CB 67.900 67.900 69.770 -1.870 RESID 17 (T): H 8.160 8.160 8.311 -0.151 RESID 18 (Y): N 125.600 125.600 125.374 0.226 RESID 18 (Y): HA 4.840 4.840 4.725 0.115 RESID 18 (Y): CA 53.000 53.000 54.686 -1.686 RESID 18 (Y): CB 39.100 39.100 41.884 -2.784 RESID 18 (Y): H 9.020 9.020 9.124 -0.104 RESID 19 (E): C 174.200 174.200 176.342 -2.142 RESID 19 (E): CA 52.900 52.900 55.896 -2.996 RESID 19 (E): CB 27.300 27.300 30.918 -3.618 RESID 20 (V): N 119.000 119.000 119.127 -0.127 RESID 20 (V): HA 4.840 4.840 4.689 0.151 RESID 20 (V): C 171.200 171.200 173.648 -2.448 RESID 20 (V): CA 56.600 56.600 59.115 -2.515 RESID 20 (V): CB 32.700 32.700 34.655 -1.955 RESID 20 (V): H 9.160 9.160 9.012 0.148 RESID 21 (C): N 117.500 117.500 119.161 -1.661 RESID 21 (C): HA 4.760 4.760 4.795 -0.035 RESID 21 (C): C 171.400 171.400 174.609 -3.209 RESID 21 (C): CA 54.900 54.900 58.040 -3.140 RESID 21 (C): CB 27.200 27.200 30.711 -3.511 RESID 21 (C): H 8.720 8.720 8.993 -0.273 RESID 22 (E): N 120.900 120.900 122.923 -2.023 RESID 22 (E): HA 3.410 3.410 3.984 -0.574 RESID 22 (E): C 174.300 174.300 177.193 -2.893 RESID 22 (E): CA 55.100 55.100 58.517 -3.417 RESID 22 (E): CB 26.800 26.800 29.896 -3.096 RESID 22 (E): H 8.540 8.540 8.895 -0.355 RESID 23 (G): N 112.400 112.400 115.559 -3.159 RESID 23 (G): C 171.000 171.000 174.340 -3.340 RESID 23 (G): CA 42.400 42.400 45.038 -2.638 RESID 23 (G): H 8.720 8.720 8.851 -0.131 RESID 24 (E): N 119.600 119.600 120.978 -1.378 RESID 24 (E): HA 4.330 4.330 4.375 -0.045 RESID 24 (E): C 174.400 174.400 175.976 -1.576 RESID 24 (E): CA 54.100 54.100 56.072 -1.972 RESID 24 (E): CB 28.100 28.100 30.563 -2.463 RESID 24 (E): H 7.060 7.060 7.744 -0.684 RESID 25 (T): N 113.600 113.600 118.090 -4.490 RESID 25 (T): HA 5.510 5.510 4.830 0.680 RESID 25 (T): C 173.100 173.100 175.387 -2.287 RESID 25 (T): CA 57.000 57.000 61.197 -4.197 RESID 25 (T): CB 68.700 68.700 70.925 -2.225 RESID 25 (T): H 9.080 9.080 8.426 0.654 RESID 26 (I): N 120.300 120.300 124.982 -4.682 RESID 26 (I): HA 3.630 3.630 3.881 -0.251 RESID 26 (I): C 174.700 174.700 177.661 -2.961 RESID 26 (I): CA 63.700 63.700 64.827 -1.127 RESID 26 (I): CB 33.000 33.000 37.603 -4.603 RESID 26 (I): H 7.860 7.860 8.453 -0.593 RESID 27 (L): N 117.600 117.600 121.954 -4.354 RESID 27 (L): HA 3.750 3.750 3.949 -0.199 RESID 27 (L): C 174.000 174.000 178.019 -4.019 RESID 27 (L): CA 54.900 54.900 58.921 -4.021 RESID 27 (L): CB 39.300 39.300 41.451 -2.151 RESID 27 (L): H 6.580 6.580 8.513 -1.933 RESID 28 (D): N 120.000 120.000 118.400 1.600 RESID 28 (D): HA 4.250 4.250 4.438 -0.188 RESID 28 (D): C 177.900 177.900 178.488 -0.588 RESID 28 (D): CA 55.000 55.000 57.687 -2.687 RESID 28 (D): CB 36.900 36.900 40.782 -3.882 RESID 28 (D): H 7.880 7.880 8.373 -0.493 RESID 29 (I): N 122.100 122.100 119.775 2.325 RESID 29 (I): HA 3.740 3.740 4.042 -0.302 RESID 29 (I): C 175.700 175.700 177.818 -2.118 RESID 29 (I): CA 62.100 62.100 64.472 -2.372 RESID 29 (I): CB 36.500 36.500 38.132 -1.632 RESID 29 (I): H 8.340 8.340 8.184 0.156 RESID 30 (A): N 124.100 124.100 123.203 0.897 RESID 30 (A): HA 3.340 3.340 3.704 -0.364 RESID 30 (A): C 177.600 177.600 179.542 -1.942 RESID 30 (A): CA 52.800 52.800 55.587 -2.788 RESID 30 (A): CB 16.800 16.800 18.230 -1.430 RESID 30 (A): H 8.430 8.430 8.544 -0.114 RESID 31 (Q): N 116.000 116.000 115.533 0.467 RESID 31 (Q): HA 4.160 4.160 4.224 -0.064 RESID 31 (Q): C 178.100 178.100 177.853 0.247 RESID 31 (Q): CA 56.700 56.700 57.194 -0.494 RESID 31 (Q): CB 25.200 25.200 29.077 -3.877 RESID 31 (Q): H 8.760 8.760 8.012 0.748 RESID 32 (G): N 108.700 108.700 106.939 1.761 RESID 32 (G): C 171.700 171.700 174.898 -3.198 RESID 32 (G): CA 43.200 43.200 45.805 -2.605 RESID 32 (G): H 8.220 8.220 7.652 0.568 RESID 33 (H): N 115.000 115.000 119.297 -4.297 RESID 33 (H): HA 4.430 4.430 4.589 -0.159 RESID 33 (H): C 169.800 169.800 174.339 -4.539 RESID 33 (H): CA 53.400 53.400 56.391 -2.991 RESID 33 (H): CB 25.500 25.500 30.954 -5.454 RESID 33 (H): H 6.980 6.980 8.017 -1.037 RESID 34 (N): N 113.700 113.700 115.165 -1.465 RESID 34 (N): HA 4.330 4.330 4.337 -0.007 RESID 34 (N): C 172.000 172.000 174.993 -2.993 RESID 34 (N): CA 52.100 52.100 53.657 -1.557 RESID 34 (N): CB 34.000 34.000 36.378 -2.378 RESID 34 (N): H 7.700 7.700 7.671 0.029 RESID 35 (L): N 115.600 115.600 118.472 -2.872 RESID 35 (L): HA 4.250 4.250 4.195 0.055 RESID 35 (L): C 174.900 174.900 177.130 -2.230 RESID 35 (L): CA 51.300 51.300 55.289 -3.989 RESID 35 (L): CB 39.200 39.200 42.358 -3.158 RESID 35 (L): H 7.980 7.980 7.489 0.491 RESID 36 (D): N 120.100 120.100 124.510 -4.410 RESID 36 (D): HA 4.430 4.430 4.624 -0.194 RESID 36 (D): C 171.100 171.100 174.780 -3.680 RESID 36 (D): CA 51.000 51.000 54.299 -3.299 RESID 36 (D): CB 36.200 36.200 39.811 -3.611 RESID 36 (D): H 8.610 8.610 8.629 -0.019 RESID 37 (M): N 123.900 123.900 118.606 5.294 RESID 37 (M): HA 4.280 4.280 4.833 -0.553 RESID 37 (M): C 171.200 171.200 174.429 -3.229 RESID 37 (M): CA 52.800 52.800 55.017 -2.217 RESID 37 (M): CB 33.000 33.000 36.021 -3.021 RESID 37 (M): H 7.670 7.670 7.737 -0.067 RESID 38 (E): N 128.600 128.600 118.977 9.623 RESID 38 (E): HA 4.290 4.290 4.534 -0.244 RESID 38 (E): CA 53.200 53.200 56.697 -3.497 RESID 38 (E): CB 29.400 29.400 30.479 -1.079 RESID 38 (E): H 9.060 9.060 8.646 0.414 RESID 51 (H): C 170.700 170.700 174.828 -4.128 RESID 51 (H): CA 52.800 52.800 56.017 -3.217 RESID 51 (H): CB 27.700 27.700 30.864 -3.164 RESID 53 (I): N 122.200 122.200 119.582 2.618 RESID 53 (I): HA 4.010 4.010 4.713 -0.703 RESID 53 (I): C 174.400 174.400 173.348 1.052 RESID 53 (I): CA 58.700 58.700 58.658 0.042 RESID 53 (I): CB 36.300 36.300 42.369 -6.069 RESID 53 (I): H 8.800 8.800 7.777 1.023 RESID 54 (V): N 130.200 130.200 124.809 5.391 RESID 54 (V): HA 3.870 3.870 4.603 -0.733 RESID 54 (V): C 172.500 172.500 174.821 -2.321 RESID 54 (V): CA 60.900 60.900 59.677 1.223 RESID 54 (V): CB 29.600 29.600 34.720 -5.120 RESID 54 (V): H 8.380 8.380 8.354 0.026 RESID 55 (D): N 129.100 129.100 127.284 1.816 RESID 55 (D): HA 4.590 4.590 4.672 -0.082 RESID 55 (D): CA 50.700 50.700 53.385 -2.684 RESID 55 (D): CB 40.500 40.500 41.931 -1.431 RESID 55 (D): H 8.160 8.160 8.060 0.100 RESID 56 (P): HA 4.170 4.170 4.297 -0.127 RESID 56 (P): C 174.900 174.900 177.331 -2.431 RESID 56 (P): CA 63.000 63.000 64.834 -1.834 RESID 56 (P): CB 29.400 29.400 31.793 -2.393 RESID 57 (D): N 117.100 117.100 117.926 -0.826 RESID 57 (D): HA 4.370 4.370 4.441 -0.071 RESID 57 (D): C 174.100 174.100 178.048 -3.948 RESID 57 (D): CA 53.700 53.700 56.580 -2.880 RESID 57 (D): CB 36.800 36.800 40.694 -3.894 RESID 57 (D): H 9.110 9.110 8.745 0.365 RESID 58 (Y): N 115.800 115.800 118.818 -3.018 RESID 58 (Y): HA 4.360 4.360 4.413 -0.053 RESID 58 (Y): C 173.200 173.200 177.944 -4.744 RESID 58 (Y): CA 56.700 56.700 60.389 -3.689 RESID 58 (Y): CB 38.900 38.900 38.955 -0.055 RESID 58 (Y): H 8.190 8.190 7.778 0.412 RESID 59 (Y): N 120.100 120.100 120.896 -0.796 RESID 59 (Y): HA 3.780 3.780 4.196 -0.416 RESID 59 (Y): CA 60.100 60.100 59.298 0.802 RESID 59 (Y): CB 36.400 36.400 37.867 -1.467 RESID 59 (Y): H 7.420 7.420 8.177 -0.757 RESID 60 (D): N 115.200 115.200 118.846 -3.646 RESID 60 (D): HA 4.360 4.360 4.451 -0.091 RESID 60 (D): C 173.100 173.100 176.382 -3.282 RESID 60 (D): CA 53.400 53.400 55.939 -2.539 RESID 60 (D): CB 37.500 37.500 40.588 -3.088 RESID 60 (D): H 8.440 8.440 7.905 0.535 RESID 61 (A): N 120.200 120.200 119.844 0.356 RESID 61 (A): HA 4.180 4.180 4.433 -0.253 RESID 61 (A): C 175.000 175.000 177.063 -2.063 RESID 61 (A): CA 49.300 49.300 51.712 -2.412 RESID 61 (A): CB 16.200 16.200 20.752 -4.552 RESID 61 (A): H 7.300 7.300 7.311 -0.011 RESID 62 (L): N 118.000 118.000 121.377 -3.377 RESID 62 (L): HA 4.290 4.290 4.595 -0.305 RESID 62 (L): CA 50.100 50.100 52.378 -2.278 RESID 62 (L): CB 38.700 38.700 42.344 -3.644 RESID 62 (L): H 6.680 6.680 7.434 -0.754 RESID 63 (P): HA 4.320 4.320 4.483 -0.163 RESID 63 (P): C 173.500 173.500 176.241 -2.741 RESID 63 (P): CA 59.700 59.700 62.302 -2.602 RESID 63 (P): CB 28.500 28.500 32.046 -3.546 RESID 64 (E): N 124.500 124.500 121.160 3.340 RESID 64 (E): HA 4.180 4.180 4.536 -0.356 RESID 64 (E): CA 52.500 52.500 54.497 -1.997 RESID 64 (E): CB 25.800 25.800 29.901 -4.101 RESID 64 (E): H 8.590 8.590 8.403 0.187 RESID 65 (P): HA 4.170 4.170 4.559 -0.389 RESID 65 (P): C 174.900 174.900 176.481 -1.581 RESID 65 (P): CA 63.000 63.000 62.276 0.724 RESID 65 (P): CB 28.500 28.500 33.169 -4.669 RESID 66 (E): N 123.300 123.300 118.925 4.375 RESID 66 (E): HA 4.330 4.330 4.072 0.258 RESID 66 (E): C 174.200 174.200 177.226 -3.026 RESID 66 (E): CA 52.500 52.500 57.103 -4.603 RESID 66 (E): CB 27.400 27.400 30.380 -2.980 RESID 66 (E): H 9.080 9.080 8.548 0.532 RESID 67 (D): N 120.100 120.100 120.514 -0.414 RESID 67 (D): HA 4.240 4.240 4.428 -0.188 RESID 67 (D): C 174.900 174.900 177.872 -2.972 RESID 67 (D): CA 55.400 55.400 56.779 -1.379 RESID 67 (D): CB 37.800 37.800 40.865 -3.065 RESID 67 (D): H 8.690 8.690 8.778 -0.088 RESID 68 (D): N 116.800 116.800 118.098 -1.298 RESID 68 (D): HA 4.240 4.240 4.507 -0.267 RESID 68 (D): C 175.500 175.500 177.979 -2.479 RESID 68 (D): CA 54.300 54.300 56.017 -1.717 RESID 68 (D): CB 36.100 36.100 40.790 -4.690 RESID 68 (D): H 8.400 8.400 8.516 -0.116 RESID 69 (E): N 123.600 123.600 118.672 4.928 RESID 69 (E): HA 4.150 4.150 4.140 0.010 RESID 69 (E): C 175.200 175.200 178.765 -3.565 RESID 69 (E): CA 56.200 56.200 58.609 -2.409 RESID 69 (E): CB 26.000 26.000 29.858 -3.857 RESID 69 (E): H 7.530 7.530 7.550 -0.020 RESID 70 (N): N 119.100 119.100 118.819 0.281 RESID 70 (N): HA 4.360 4.360 4.515 -0.155 RESID 70 (N): C 175.200 175.200 176.905 -1.705 RESID 70 (N): CA 53.700 53.700 56.478 -2.778 RESID 70 (N): CB 34.800 34.800 38.461 -3.661 RESID 70 (N): H 7.960 7.960 8.625 -0.665 RESID 71 (D): N 118.400 118.400 119.771 -1.371 RESID 71 (D): HA 4.250 4.250 4.464 -0.214 RESID 71 (D): C 176.000 176.000 177.699 -1.699 RESID 71 (D): CA 54.600 54.600 56.453 -1.853 RESID 71 (D): CB 37.500 37.500 40.835 -3.335 RESID 71 (D): H 8.250 8.250 7.723 0.527 RESID 72 (M): N 117.300 117.300 116.351 0.949 RESID 72 (M): HA 4.370 4.370 4.238 0.132 RESID 72 (M): C 177.800 177.800 177.326 0.474 RESID 72 (M): CA 53.700 53.700 57.753 -4.053 RESID 72 (M): CB 32.400 32.400 32.750 -0.350 RESID 72 (M): H 7.240 7.240 7.402 -0.162 RESID 73 (L): N 123.000 123.000 118.728 4.272 RESID 73 (L): HA 3.760 3.760 4.135 -0.375 RESID 73 (L): C 175.700 175.700 178.704 -3.004 RESID 73 (L): CA 54.900 54.900 57.101 -2.201 RESID 73 (L): CB 38.100 38.100 41.818 -3.718 RESID 73 (L): H 8.600 8.600 7.221 1.379 RESID 74 (D): N 118.500 118.500 118.590 -0.090 RESID 74 (D): HA 4.340 4.340 4.302 0.038 RESID 74 (D): C 174.700 174.700 177.932 -3.232 RESID 74 (D): CA 54.300 54.300 56.952 -2.652 RESID 74 (D): CB 38.200 38.200 40.753 -2.553 RESID 74 (D): H 7.250 7.250 7.690 -0.440 RESID 75 (L): N 116.300 116.300 118.164 -1.864 RESID 75 (L): HA 4.300 4.300 4.134 0.166 RESID 75 (L): C 174.500 174.500 176.660 -2.160 RESID 75 (L): CA 51.300 51.300 56.097 -4.797 RESID 75 (L): CB 39.600 39.600 41.838 -2.238 RESID 75 (L): H 7.000 7.000 7.398 -0.398 RESID 76 (A): N 124.600 124.600 119.573 5.027 RESID 76 (A): HA 4.100 4.100 4.325 -0.225 RESID 76 (A): C 174.200 174.200 176.100 -1.900 RESID 76 (A): CA 49.500 49.500 50.797 -1.297 RESID 76 (A): CB 15.200 15.200 20.254 -5.054 RESID 76 (A): H 7.590 7.590 7.533 0.057 RESID 77 (Y): N 122.900 122.900 124.319 -1.419 RESID 77 (Y): HA 4.430 4.430 4.213 0.217 RESID 77 (Y): C 174.100 174.100 177.056 -2.956 RESID 77 (Y): CA 54.900 54.900 59.437 -4.537 RESID 77 (Y): CB 35.900 35.900 39.108 -3.208 RESID 77 (Y): H 8.150 8.150 8.472 -0.322 RESID 78 (G): N 112.900 112.900 113.306 -0.406 RESID 78 (G): C 171.800 171.800 173.470 -1.670 RESID 78 (G): CA 43.700 43.700 44.253 -0.553 RESID 78 (G): H 8.320 8.320 7.741 0.579 RESID 79 (L): N 119.300 119.300 119.318 -0.018 RESID 79 (L): HA 3.790 3.790 4.148 -0.358 RESID 79 (L): C 174.000 174.000 176.815 -2.815 RESID 79 (L): CA 54.000 54.000 55.886 -1.886 RESID 79 (L): CB 39.900 39.900 42.784 -2.884 RESID 79 (L): H 7.120 7.120 7.799 -0.679 RESID 80 (T): N 118.500 118.500 117.210 1.290 RESID 80 (T): HA 4.860 4.860 4.564 0.296 RESID 80 (T): C 173.300 173.300 174.600 -1.300 RESID 80 (T): CA 57.600 57.600 60.797 -3.196 RESID 80 (T): CB 71.000 71.000 70.942 0.058 RESID 80 (T): H 9.240 9.240 8.113 1.127 RESID 81 (E): N 118.000 118.000 120.113 -2.113 RESID 81 (E): HA 4.110 4.110 4.158 -0.048 RESID 81 (E): C 173.900 173.900 176.384 -2.484 RESID 81 (E): CA 55.400 55.400 58.111 -2.711 RESID 81 (E): CB 26.700 26.700 29.869 -3.169 RESID 81 (E): H 9.020 9.020 8.678 0.342 RESID 82 (T): N 106.400 106.400 107.949 -1.549 RESID 82 (T): HA 3.950 3.950 3.580 0.370 RESID 82 (T): C 171.700 171.700 173.338 -1.638 RESID 82 (T): CA 56.800 56.800 58.811 -2.011 RESID 82 (T): CB 63.800 63.800 68.382 -4.582 RESID 82 (T): H 7.630 7.630 7.887 -0.257 RESID 83 (S): N 121.500 121.500 118.762 2.738 RESID 83 (S): HA 5.080 5.080 4.525 0.555 RESID 83 (S): C 170.900 170.900 174.431 -3.531 RESID 83 (S): CA 59.000 59.000 58.643 0.357 RESID 83 (S): CB 61.700 61.700 64.091 -2.391 RESID 83 (S): H 6.930 6.930 7.609 -0.679 RESID 84 (R): N 119.300 119.300 121.582 -2.282 RESID 84 (R): HA 4.870 4.870 4.771 0.099 RESID 84 (R): C 172.400 172.400 174.614 -2.214 RESID 84 (R): CA 49.300 49.300 54.322 -5.022 RESID 84 (R): CB 32.400 32.400 34.454 -2.054 RESID 84 (R): H 9.280 9.280 8.908 0.372 RESID 88 (Q): HA 4.430 4.430 4.451 -0.021 RESID 88 (Q): C 172.500 172.500 174.779 -2.279 RESID 88 (Q): CA 51.000 51.000 55.282 -4.282 RESID 88 (Q): CB 27.000 27.000 29.033 -2.033 RESID 90 (K): N 123.700 123.700 124.764 -1.064 RESID 90 (K): HA 4.450 4.450 5.021 -0.571 RESID 90 (K): C 173.500 173.500 175.182 -1.682 RESID 90 (K): CA 51.500 51.500 53.672 -2.172 RESID 90 (K): CB 31.900 31.900 34.686 -2.786 RESID 90 (K): H 8.330 8.330 8.092 0.238 RESID 91 (M): N 118.200 118.200 120.502 -2.302 RESID 91 (M): HA 4.330 4.330 4.577 -0.247 RESID 91 (M): C 174.300 174.300 176.458 -2.158 RESID 91 (M): CA 51.800 51.800 55.737 -3.937 RESID 91 (M): CB 27.200 27.200 32.357 -5.157 RESID 91 (M): H 8.620 8.620 8.611 0.009 RESID 92 (S): N 117.000 117.000 116.620 0.380 RESID 92 (S): HA 4.610 4.610 4.876 -0.266 RESID 92 (S): C 171.300 171.300 174.564 -3.264 RESID 92 (S): CA 54.000 54.000 56.718 -2.718 RESID 92 (S): CB 63.700 63.700 66.210 -2.510 RESID 92 (S): H 6.970 6.970 8.079 -1.109 RESID 93 (K): N 121.700 121.700 117.094 4.606 RESID 93 (K): HA 3.970 3.970 4.192 -0.222 RESID 93 (K): C 175.200 175.200 177.384 -2.184 RESID 93 (K): CA 56.700 56.700 58.466 -1.766 RESID 93 (K): CB 29.100 29.100 32.086 -2.986 RESID 93 (K): H 9.260 9.260 8.707 0.553 RESID 94 (D): N 116.700 116.700 119.141 -2.441 RESID 94 (D): HA 4.360 4.360 4.569 -0.209 RESID 94 (D): C 174.300 174.300 176.984 -2.684 RESID 94 (D): CA 53.700 53.700 55.592 -1.892 RESID 94 (D): CB 37.900 37.900 40.930 -3.030 RESID 94 (D): H 8.020 8.020 8.451 -0.431 RESID 95 (I): N 109.000 109.000 112.527 -3.527 RESID 95 (I): HA 4.660 4.660 4.755 -0.095 RESID 95 (I): C 170.600 170.600 175.083 -4.483 RESID 95 (I): CA 57.300 57.300 59.686 -2.386 RESID 95 (I): CB 35.200 35.200 38.646 -3.446 RESID 95 (I): H 7.240 7.240 7.203 0.037 RESID 96 (D): N 119.800 119.800 123.683 -3.883 RESID 96 (D): HA 4.180 4.180 4.505 -0.325 RESID 96 (D): C 174.900 174.900 176.658 -1.758 RESID 96 (D): CA 53.700 53.700 54.896 -1.196 RESID 96 (D): CB 39.000 39.000 39.479 -0.479 RESID 96 (D): H 6.950 6.950 8.050 -1.100 RESID 97 (G): N 118.500 118.500 112.222 6.278 RESID 97 (G): C 170.500 170.500 174.097 -3.597 RESID 97 (G): CA 42.300 42.300 44.224 -1.924 RESID 97 (G): H 9.210 9.210 8.305 0.905 RESID 98 (I): N 121.300 121.300 121.804 -0.504 RESID 98 (I): HA 4.600 4.600 2.158 2.442 RESID 98 (I): CA 58.600 58.600 62.365 -3.765 RESID 98 (I): CB 34.700 34.700 38.432 -3.732 RESID 98 (I): H 7.660 7.660 7.768 -0.108 RESID 99 (R): HA 5.350 5.350 5.252 0.098 RESID 99 (R): C 172.200 172.200 175.123 -2.923 RESID 99 (R): CA 50.100 50.100 54.251 -4.151 RESID 99 (R): CB 30.500 30.500 33.709 -3.209 RESID 100 (V): N 114.900 114.900 116.440 -1.540 RESID 100 (V): HA 4.820 4.820 4.963 -0.143 RESID 100 (V): C 169.600 169.600 173.292 -3.692 RESID 100 (V): CA 55.200 55.200 59.225 -4.025 RESID 100 (V): CB 32.300 32.300 35.887 -3.587 RESID 100 (V): H 8.440 8.440 8.729 -0.289 RESID 101 (A): N 123.400 123.400 123.394 0.006 RESID 101 (A): HA 5.310 5.310 4.605 0.705 RESID 101 (A): C 174.400 174.400 175.263 -0.863 RESID 101 (A): CA 46.800 46.800 50.704 -3.904 RESID 101 (A): CB 18.800 18.800 20.841 -2.041 RESID 101 (A): H 9.040 9.040 8.767 0.273 RESID 102 (L): N 120.600 120.600 122.534 -1.934 RESID 102 (L): HA 4.570 4.570 4.851 -0.281 RESID 102 (L): CA 52.200 52.200 52.055 0.145 RESID 102 (L): CB 37.900 37.900 46.049 -8.149 RESID 102 (L): H 8.260 8.260 7.794 0.466 RESID 112 (N): HA 4.580 4.580 4.691 -0.111 RESID 112 (N): C 171.900 171.900 175.283 -3.383 RESID 112 (N): CA 50.400 50.400 53.916 -3.516 RESID 112 (N): CB 36.700 36.700 39.580 -2.880 RESID 113 (D): N 120.300 120.300 122.859 -2.559 RESID 113 (D): HA 4.440 4.440 4.792 -0.352 RESID 113 (D): C 173.000 173.000 174.305 -1.305 RESID 113 (D): CA 51.600 51.600 53.873 -2.273 RESID 113 (D): CB 38.100 38.100 41.003 -2.903 RESID 113 (D): H 8.040 8.040 8.804 -0.764 RESID 114 (F): N 120.100 120.100 118.831 1.269 RESID 114 (F): HA 4.610 4.610 4.732 -0.122 RESID 114 (F): C 172.200 172.200 174.917 -2.717 RESID 114 (F): CA 54.900 54.900 56.953 -2.053 RESID 114 (F): CB 36.500 36.500 41.429 -4.929 RESID 114 (F): H 8.110 8.110 7.947 0.163 N HA C CA CB H RESID 3 (E): 0.676 -0.199 -3.228 -2.332 -2.851 -0.010 RESID 4 (L): -1.419 -0.295 -2.686 -2.483 -4.732 -0.581 RESID 5 (K): 0.412 0.102 -2.000 -2.331 -3.554 0.272 RESID 6 (I): -4.824 -0.422 -3.580 -3.753 -2.865 -0.708 RESID 7 (T): -2.472 0.050 -3.543 -2.724 -1.202 -0.123 RESID 8 (F): 0.004 -0.399 -2.843 -1.362 -1.798 -0.047 RESID 9 (I): 0.221 -0.050 -2.573 -2.871 -3.429 0.516 RESID 10 (L): -0.351 -0.010 -2.178 -3.035 -4.478 0.158 RESID 11 (K): -1.244 -0.252 -3.146 -1.066 -3.311 -0.464 RESID 12 (D): -3.993 -0.120 -2.334 -3.916 -2.989 -0.359 RESID 13 (G): 0.443 ----- -2.827 -3.013 ----- 0.488 RESID 14 (S): 2.684 -0.081 -4.735 -2.020 -2.770 0.276 RESID 15 (Q): -4.308 0.438 -2.572 -3.228 -1.986 -0.192 RESID 16 (K): -2.897 -0.211 -3.158 -3.042 -1.968 0.080 RESID 17 (T): -0.100 0.372 -2.756 -3.182 -1.870 -0.151 RESID 18 (Y): 0.226 0.115 ----- -1.686 -2.784 -0.104 RESID 19 (E): ----- ----- -2.142 -2.996 -3.618 ----- RESID 20 (V): -0.127 0.151 -2.448 -2.515 -1.955 0.148 RESID 21 (C): -1.661 -0.035 -3.209 -3.140 -3.511 -0.273 RESID 22 (E): -2.023 -0.574 -2.893 -3.417 -3.096 -0.355 RESID 23 (G): -3.159 ----- -3.340 -2.638 ----- -0.131 RESID 24 (E): -1.378 -0.045 -1.576 -1.972 -2.463 -0.684 RESID 25 (T): -4.490 0.680 -2.287 -4.197 -2.225 0.654 RESID 26 (I): -4.682 -0.251 -2.961 -1.127 -4.603 -0.593 RESID 27 (L): -4.354 -0.199 -4.019 -4.021 -2.151 -1.933 RESID 28 (D): 1.600 -0.188 -0.588 -2.687 -3.882 -0.493 RESID 29 (I): 2.325 -0.302 -2.118 -2.372 -1.632 0.156 RESID 30 (A): 0.897 -0.364 -1.942 -2.788 -1.430 -0.114 RESID 31 (Q): 0.467 -0.064 0.247 -0.494 -3.877 0.748 RESID 32 (G): 1.761 ----- -3.198 -2.605 ----- 0.568 RESID 33 (H): -4.297 -0.159 -4.539 -2.991 -5.454 -1.037 RESID 34 (N): -1.465 -0.007 -2.993 -1.557 -2.378 0.029 RESID 35 (L): -2.872 0.055 -2.230 -3.989 -3.158 0.491 RESID 36 (D): -4.410 -0.194 -3.680 -3.299 -3.611 -0.019 RESID 37 (M): 5.294 -0.553 -3.229 -2.217 -3.021 -0.067 RESID 38 (E): 9.623 -0.244 ----- -3.497 -1.079 0.414 RESID 51 (H): ----- ----- -4.128 -3.217 -3.164 ----- RESID 53 (I): 2.618 -0.703 1.052 0.042 -6.069 1.023 RESID 54 (V): 5.391 -0.733 -2.321 1.223 -5.120 0.026 RESID 55 (D): 1.816 -0.082 ----- -2.684 -1.431 0.100 RESID 56 (P): ----- -0.127 -2.431 -1.834 -2.393 ----- RESID 57 (D): -0.826 -0.071 -3.948 -2.880 -3.894 0.365 RESID 58 (Y): -3.018 -0.053 -4.744 -3.689 -0.055 0.412 RESID 59 (Y): -0.796 -0.416 ----- 0.802 -1.467 -0.757 RESID 60 (D): -3.646 -0.091 -3.282 -2.539 -3.088 0.535 RESID 61 (A): 0.356 -0.253 -2.063 -2.412 -4.552 -0.011 RESID 62 (L): -3.377 -0.305 ----- -2.278 -3.644 -0.754 RESID 63 (P): ----- -0.163 -2.741 -2.602 -3.546 ----- RESID 64 (E): 3.340 -0.356 ----- -1.997 -4.101 0.187 RESID 65 (P): ----- -0.389 -1.581 0.724 -4.669 ----- RESID 66 (E): 4.375 0.258 -3.026 -4.603 -2.980 0.532 RESID 67 (D): -0.414 -0.188 -2.972 -1.379 -3.065 -0.088 RESID 68 (D): -1.298 -0.267 -2.479 -1.717 -4.690 -0.116 RESID 69 (E): 4.928 0.010 -3.565 -2.409 -3.857 -0.020 RESID 70 (N): 0.281 -0.155 -1.705 -2.778 -3.661 -0.665 RESID 71 (D): -1.371 -0.214 -1.699 -1.853 -3.335 0.527 RESID 72 (M): 0.949 0.132 0.474 -4.053 -0.350 -0.162 RESID 73 (L): 4.272 -0.375 -3.004 -2.201 -3.718 1.379 RESID 74 (D): -0.090 0.038 -3.232 -2.652 -2.553 -0.440 RESID 75 (L): -1.864 0.166 -2.160 -4.797 -2.238 -0.398 RESID 76 (A): 5.027 -0.225 -1.900 -1.297 -5.054 0.057 RESID 77 (Y): -1.419 0.217 -2.956 -4.537 -3.208 -0.322 RESID 78 (G): -0.406 ----- -1.670 -0.553 ----- 0.579 RESID 79 (L): -0.018 -0.358 -2.815 -1.886 -2.884 -0.679 RESID 80 (T): 1.290 0.296 -1.300 -3.196 0.058 1.127 RESID 81 (E): -2.113 -0.048 -2.484 -2.711 -3.169 0.342 RESID 82 (T): -1.549 0.370 -1.638 -2.011 -4.582 -0.257 RESID 83 (S): 2.738 0.555 -3.531 0.357 -2.391 -0.679 RESID 84 (R): -2.282 0.099 -2.214 -5.022 -2.054 0.372 RESID 88 (Q): ----- -0.021 -2.279 -4.282 -2.033 ----- RESID 90 (K): -1.064 -0.571 -1.682 -2.172 -2.786 0.238 RESID 91 (M): -2.302 -0.247 -2.158 -3.937 -5.157 0.009 RESID 92 (S): 0.380 -0.266 -3.264 -2.718 -2.510 -1.109 RESID 93 (K): 4.606 -0.222 -2.184 -1.766 -2.986 0.553 RESID 94 (D): -2.441 -0.209 -2.684 -1.892 -3.030 -0.431 RESID 95 (I): -3.527 -0.095 -4.483 -2.386 -3.446 0.037 RESID 96 (D): -3.883 -0.325 -1.758 -1.196 -0.479 -1.100 RESID 97 (G): 6.278 ----- -3.597 -1.924 ----- 0.905 RESID 98 (I): -0.504 2.442 ----- -3.765 -3.732 -0.108 RESID 99 (R): ----- 0.098 -2.923 -4.151 -3.209 ----- RESID 100 (V): -1.540 -0.143 -3.692 -4.025 -3.587 -0.289 RESID 101 (A): 0.006 0.705 -0.863 -3.904 -2.041 0.273 RESID 102 (L): -1.934 -0.281 ----- 0.145 -8.149 0.466 RESID 112 (N): ----- -0.111 -3.383 -3.516 -2.880 ----- RESID 113 (D): -2.559 -0.352 -1.305 -2.273 -2.903 -0.764 RESID 114 (F): 1.269 -0.122 -2.717 -2.053 -4.929 0.163 DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 78 Average Difference: 0.310 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 88 Average Difference: 0.059 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 2.792 ppm Count: 79 Average Difference: 2.586 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 2.795 ppm Count: 87 Average Difference: 2.497 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 3.392 ppm Count: 82 Average Difference: 3.114 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 78 Average Difference: 0.031 +/- 0.554 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.022 0.218 RESID 2 (E): C 173.400 173.400 175.284 -1.884 RESID 2 (E): CA 53.400 53.400 56.656 -3.256 RESID 2 (E): CB 27.000 27.000 29.013 -2.013 RESID 3 (E): N 121.200 121.200 119.260 1.940 RESID 3 (E): HA 4.380 4.380 4.257 0.123 RESID 3 (E): C 173.000 173.000 176.297 -3.297 RESID 3 (E): CA 54.400 54.400 56.444 -2.044 RESID 3 (E): CB 27.400 27.400 30.550 -3.150 RESID 3 (E): H 8.510 8.510 8.066 0.444 RESID 4 (L): N 122.400 122.400 126.543 -4.143 RESID 4 (L): HA 4.550 4.550 4.726 -0.176 RESID 4 (L): C 172.900 172.900 175.668 -2.768 RESID 4 (L): CA 50.400 50.400 53.245 -2.845 RESID 4 (L): CB 41.700 41.700 45.249 -3.549 RESID 4 (L): H 8.460 8.460 8.746 -0.286 RESID 5 (K): N 119.300 119.300 118.544 0.756 RESID 5 (K): HA 5.420 5.420 5.361 0.059 RESID 5 (K): C 172.400 172.400 174.504 -2.104 RESID 5 (K): CA 52.300 52.300 54.591 -2.291 RESID 5 (K): CB 33.000 33.000 36.710 -3.710 RESID 5 (K): H 8.570 8.570 8.069 0.501 RESID 6 (I): N 116.900 116.900 121.616 -4.716 RESID 6 (I): HA 4.110 4.110 4.471 -0.361 RESID 6 (I): C 169.800 169.800 173.331 -3.531 RESID 6 (I): CA 55.500 55.500 59.493 -3.993 RESID 6 (I): CB 38.000 38.000 41.044 -3.044 RESID 6 (I): H 8.160 8.160 8.691 -0.531 RESID 7 (T): N 123.000 123.000 125.615 -2.615 RESID 7 (T): HA 5.220 5.220 5.082 0.138 RESID 7 (T): C 169.900 169.900 173.615 -3.715 RESID 7 (T): CA 58.400 58.400 61.733 -3.333 RESID 7 (T): CB 68.700 68.700 69.484 -0.784 RESID 7 (T): H 8.520 8.520 8.323 0.197 RESID 8 (F): N 124.000 124.000 124.319 -0.319 RESID 8 (F): HA 5.150 5.150 5.596 -0.446 RESID 8 (F): C 172.300 172.300 174.983 -2.683 RESID 8 (F): CA 53.600 53.600 55.205 -1.605 RESID 8 (F): CB 40.100 40.100 42.168 -2.068 RESID 8 (F): H 9.290 9.290 9.353 -0.063 RESID 9 (I): N 122.700 122.700 121.297 1.403 RESID 9 (I): HA 4.580 4.580 4.858 -0.278 RESID 9 (I): C 173.600 173.600 175.944 -2.344 RESID 9 (I): CA 58.200 58.200 60.602 -2.402 RESID 9 (I): CB 34.500 34.500 38.772 -4.272 RESID 9 (I): H 9.170 9.170 8.405 0.765 RESID 10 (L): N 126.700 126.700 125.331 1.369 RESID 10 (L): HA 4.320 4.320 4.569 -0.249 RESID 10 (L): C 176.500 176.500 178.427 -1.927 RESID 10 (L): CA 52.200 52.200 54.340 -2.140 RESID 10 (L): CB 37.500 37.500 42.685 -5.185 RESID 10 (L): H 9.100 9.100 8.925 0.175 RESID 11 (K): N 118.900 118.900 120.197 -1.297 RESID 11 (K): HA 3.960 3.960 4.239 -0.279 RESID 11 (K): C 174.100 174.100 177.350 -3.250 RESID 11 (K): CA 57.400 57.400 58.362 -0.962 RESID 11 (K): CB 28.900 28.900 32.235 -3.335 RESID 11 (K): H 8.520 8.520 8.820 -0.300 RESID 12 (D): N 114.400 114.400 118.303 -3.903 RESID 12 (D): HA 4.520 4.520 4.762 -0.242 RESID 12 (D): C 174.500 174.500 176.715 -2.215 RESID 12 (D): CA 50.400 50.400 53.101 -2.701 RESID 12 (D): CB 37.200 37.200 40.558 -3.358 RESID 12 (D): H 7.690 7.690 7.972 -0.282 RESID 13 (G): N 109.200 109.200 107.056 2.144 RESID 13 (G): C 171.600 171.600 174.368 -2.768 RESID 13 (G): CA 42.400 42.400 45.727 -3.327 RESID 13 (G): H 8.100 8.100 7.880 0.220 RESID 14 (S): N 118.000 118.000 115.588 2.412 RESID 14 (S): HA 4.280 4.280 4.483 -0.203 RESID 14 (S): C 169.000 169.000 173.830 -4.830 RESID 14 (S): CA 56.500 56.500 58.468 -1.968 RESID 14 (S): CB 61.000 61.000 64.162 -3.162 RESID 14 (S): H 8.110 8.110 8.000 0.110 RESID 15 (Q): N 116.300 116.300 120.122 -3.822 RESID 15 (Q): HA 5.660 5.660 5.280 0.380 RESID 15 (Q): C 173.500 173.500 175.952 -2.452 RESID 15 (Q): CA 51.700 51.700 54.884 -3.184 RESID 15 (Q): CB 29.000 29.000 31.350 -2.350 RESID 15 (Q): H 8.330 8.330 8.512 -0.182 RESID 16 (K): N 122.500 122.500 124.728 -2.228 RESID 16 (K): HA 4.330 4.330 4.611 -0.281 RESID 16 (K): C 171.300 171.300 174.556 -3.256 RESID 16 (K): CA 51.900 51.900 54.831 -2.931 RESID 16 (K): CB 34.000 34.000 35.554 -1.554 RESID 16 (K): H 8.780 8.780 8.797 -0.017 RESID 17 (T): N 120.000 120.000 119.289 0.711 RESID 17 (T): HA 5.220 5.220 5.118 0.102 RESID 17 (T): C 170.500 170.500 173.580 -3.080 RESID 17 (T): CA 58.700 58.700 60.625 -1.925 RESID 17 (T): CB 67.900 67.900 69.793 -1.893 RESID 17 (T): H 8.160 8.160 8.399 -0.239 RESID 18 (Y): N 125.600 125.600 126.801 -1.201 RESID 18 (Y): HA 4.840 4.840 4.744 0.096 RESID 18 (Y): CA 53.000 53.000 55.048 -2.048 RESID 18 (Y): CB 39.100 39.100 42.798 -3.698 RESID 18 (Y): H 9.020 9.020 8.946 0.074 RESID 19 (E): C 174.200 174.200 175.310 -1.110 RESID 19 (E): CA 52.900 52.900 54.705 -1.805 RESID 19 (E): CB 27.300 27.300 30.540 -3.240 RESID 20 (V): N 119.000 119.000 119.726 -0.726 RESID 20 (V): HA 4.840 4.840 4.623 0.217 RESID 20 (V): C 171.200 171.200 174.429 -3.229 RESID 20 (V): CA 56.600 56.600 60.269 -3.669 RESID 20 (V): CB 32.700 32.700 35.204 -2.504 RESID 20 (V): H 9.160 9.160 8.492 0.668 RESID 21 (C): N 117.500 117.500 118.889 -1.389 RESID 21 (C): HA 4.760 4.760 4.762 -0.002 RESID 21 (C): C 171.400 171.400 174.491 -3.091 RESID 21 (C): CA 54.900 54.900 57.291 -2.391 RESID 21 (C): CB 27.200 27.200 30.547 -3.347 RESID 21 (C): H 8.720 8.720 8.494 0.226 RESID 22 (E): N 120.900 120.900 121.833 -0.933 RESID 22 (E): HA 3.410 3.410 3.980 -0.570 RESID 22 (E): C 174.300 174.300 177.150 -2.850 RESID 22 (E): CA 55.100 55.100 58.604 -3.504 RESID 22 (E): CB 26.800 26.800 29.697 -2.897 RESID 22 (E): H 8.540 8.540 8.813 -0.273 RESID 23 (G): N 112.400 112.400 116.102 -3.702 RESID 23 (G): C 171.000 171.000 174.608 -3.608 RESID 23 (G): CA 42.400 42.400 44.877 -2.477 RESID 23 (G): H 8.720 8.720 8.731 -0.011 RESID 24 (E): N 119.600 119.600 121.986 -2.386 RESID 24 (E): HA 4.330 4.330 4.429 -0.099 RESID 24 (E): C 174.400 174.400 175.710 -1.310 RESID 24 (E): CA 54.100 54.100 56.430 -2.330 RESID 24 (E): CB 28.100 28.100 30.302 -2.203 RESID 24 (E): H 7.060 7.060 7.798 -0.738 RESID 25 (T): N 113.600 113.600 116.667 -3.067 RESID 25 (T): HA 5.510 5.510 4.866 0.644 RESID 25 (T): C 173.100 173.100 175.719 -2.619 RESID 25 (T): CA 57.000 57.000 60.957 -3.957 RESID 25 (T): CB 68.700 68.700 70.341 -1.641 RESID 25 (T): H 9.080 9.080 8.524 0.556 RESID 26 (I): N 120.300 120.300 123.305 -3.005 RESID 26 (I): HA 3.630 3.630 3.943 -0.313 RESID 26 (I): C 174.700 174.700 177.455 -2.755 RESID 26 (I): CA 63.700 63.700 63.352 0.348 RESID 26 (I): CB 33.000 33.000 36.866 -3.866 RESID 26 (I): H 7.860 7.860 8.248 -0.388 RESID 27 (L): N 117.600 117.600 120.763 -3.163 RESID 27 (L): HA 3.750 3.750 4.095 -0.345 RESID 27 (L): C 174.000 174.000 178.516 -4.516 RESID 27 (L): CA 54.900 54.900 57.959 -3.059 RESID 27 (L): CB 39.300 39.300 40.932 -1.632 RESID 27 (L): H 6.580 6.580 8.414 -1.834 RESID 28 (D): N 120.000 120.000 120.365 -0.365 RESID 28 (D): HA 4.250 4.250 4.464 -0.214 RESID 28 (D): C 177.900 177.900 179.305 -1.405 RESID 28 (D): CA 55.000 55.000 57.851 -2.851 RESID 28 (D): CB 36.900 36.900 40.864 -3.964 RESID 28 (D): H 7.880 7.880 8.307 -0.427 RESID 29 (I): N 122.100 122.100 121.051 1.049 RESID 29 (I): HA 3.740 3.740 3.926 -0.186 RESID 29 (I): C 175.700 175.700 177.834 -2.134 RESID 29 (I): CA 62.100 62.100 65.145 -3.046 RESID 29 (I): CB 36.500 36.500 37.989 -1.489 RESID 29 (I): H 8.340 8.340 8.517 -0.177 RESID 30 (A): N 124.100 124.100 122.907 1.193 RESID 30 (A): HA 3.340 3.340 3.752 -0.412 RESID 30 (A): C 177.600 177.600 179.677 -2.077 RESID 30 (A): CA 52.800 52.800 55.516 -2.716 RESID 30 (A): CB 16.800 16.800 18.170 -1.370 RESID 30 (A): H 8.430 8.430 8.226 0.204 RESID 31 (Q): N 116.000 116.000 115.974 0.026 RESID 31 (Q): HA 4.160 4.160 4.251 -0.091 RESID 31 (Q): C 178.100 178.100 178.231 -0.131 RESID 31 (Q): CA 56.700 56.700 57.430 -0.730 RESID 31 (Q): CB 25.200 25.200 29.157 -3.958 RESID 31 (Q): H 8.760 8.760 8.423 0.337 RESID 32 (G): N 108.700 108.700 107.547 1.153 RESID 32 (G): C 171.700 171.700 175.266 -3.566 RESID 32 (G): CA 43.200 43.200 45.934 -2.734 RESID 32 (G): H 8.220 8.220 7.842 0.378 RESID 33 (H): N 115.000 115.000 119.091 -4.091 RESID 33 (H): HA 4.430 4.430 4.588 -0.158 RESID 33 (H): C 169.800 169.800 174.093 -4.293 RESID 33 (H): CA 53.400 53.400 56.271 -2.871 RESID 33 (H): CB 25.500 25.500 30.625 -5.125 RESID 33 (H): H 6.980 6.980 8.088 -1.108 RESID 34 (N): N 113.700 113.700 114.490 -0.790 RESID 34 (N): HA 4.330 4.330 4.335 -0.005 RESID 34 (N): C 172.000 172.000 174.969 -2.969 RESID 34 (N): CA 52.100 52.100 53.779 -1.679 RESID 34 (N): CB 34.000 34.000 36.215 -2.216 RESID 34 (N): H 7.700 7.700 7.784 -0.084 RESID 35 (L): N 115.600 115.600 118.908 -3.308 RESID 35 (L): HA 4.250 4.250 4.170 0.080 RESID 35 (L): C 174.900 174.900 177.638 -2.738 RESID 35 (L): CA 51.300 51.300 55.567 -4.267 RESID 35 (L): CB 39.200 39.200 42.430 -3.230 RESID 35 (L): H 7.980 7.980 7.656 0.324 RESID 36 (D): N 120.100 120.100 125.490 -5.390 RESID 36 (D): HA 4.430 4.430 4.648 -0.218 RESID 36 (D): C 171.100 171.100 174.787 -3.687 RESID 36 (D): CA 51.000 51.000 55.017 -4.017 RESID 36 (D): CB 36.200 36.200 39.299 -3.099 RESID 36 (D): H 8.610 8.610 8.745 -0.135 RESID 37 (M): N 123.900 123.900 118.422 5.478 RESID 37 (M): HA 4.280 4.280 4.739 -0.459 RESID 37 (M): C 171.200 171.200 174.689 -3.489 RESID 37 (M): CA 52.800 52.800 54.511 -1.711 RESID 37 (M): CB 33.000 33.000 36.651 -3.651 RESID 37 (M): H 7.670 7.670 7.837 -0.167 RESID 38 (E): N 128.600 128.600 123.429 5.171 RESID 38 (E): HA 4.290 4.290 4.609 -0.319 RESID 38 (E): CA 53.200 53.200 54.824 -1.624 RESID 38 (E): CB 29.400 29.400 29.399 0.001 RESID 38 (E): H 9.060 9.060 8.407 0.653 RESID 51 (H): C 170.700 170.700 174.565 -3.865 RESID 51 (H): CA 52.800 52.800 56.265 -3.465 RESID 51 (H): CB 27.700 27.700 31.113 -3.413 RESID 53 (I): N 122.200 122.200 120.194 2.006 RESID 53 (I): HA 4.010 4.010 4.773 -0.763 RESID 53 (I): C 174.400 174.400 173.406 0.994 RESID 53 (I): CA 58.700 58.700 58.884 -0.184 RESID 53 (I): CB 36.300 36.300 42.087 -5.787 RESID 53 (I): H 8.800 8.800 8.405 0.395 RESID 54 (V): N 130.200 130.200 125.668 4.532 RESID 54 (V): HA 3.870 3.870 4.797 -0.927 RESID 54 (V): C 172.500 172.500 175.068 -2.568 RESID 54 (V): CA 60.900 60.900 59.764 1.136 RESID 54 (V): CB 29.600 29.600 34.801 -5.201 RESID 54 (V): H 8.380 8.380 8.780 -0.400 RESID 55 (D): N 129.100 129.100 127.671 1.429 RESID 55 (D): HA 4.590 4.590 4.666 -0.076 RESID 55 (D): CA 50.700 50.700 53.592 -2.892 RESID 55 (D): CB 40.500 40.500 41.929 -1.429 RESID 55 (D): H 8.160 8.160 8.177 -0.017 RESID 56 (P): HA 4.170 4.170 4.309 -0.139 RESID 56 (P): C 174.900 174.900 177.121 -2.221 RESID 56 (P): CA 63.000 63.000 64.506 -1.506 RESID 56 (P): CB 29.400 29.400 31.642 -2.242 RESID 57 (D): N 117.100 117.100 117.358 -0.258 RESID 57 (D): HA 4.370 4.370 4.379 -0.009 RESID 57 (D): C 174.100 174.100 177.611 -3.511 RESID 57 (D): CA 53.700 53.700 56.924 -3.224 RESID 57 (D): CB 36.800 36.800 41.043 -4.243 RESID 57 (D): H 9.110 9.110 8.857 0.253 RESID 58 (Y): N 115.800 115.800 117.299 -1.499 RESID 58 (Y): HA 4.360 4.360 4.539 -0.179 RESID 58 (Y): C 173.200 173.200 177.758 -4.558 RESID 58 (Y): CA 56.700 56.700 59.010 -2.310 RESID 58 (Y): CB 38.900 38.900 39.033 -0.133 RESID 58 (Y): H 8.190 8.190 7.759 0.431 RESID 59 (Y): N 120.100 120.100 121.544 -1.444 RESID 59 (Y): HA 3.780 3.780 4.163 -0.383 RESID 59 (Y): CA 60.100 60.100 60.461 -0.361 RESID 59 (Y): CB 36.400 36.400 38.445 -2.045 RESID 59 (Y): H 7.420 7.420 8.111 -0.691 RESID 60 (D): N 115.200 115.200 118.376 -3.176 RESID 60 (D): HA 4.360 4.360 4.553 -0.193 RESID 60 (D): C 173.100 173.100 176.085 -2.985 RESID 60 (D): CA 53.400 53.400 55.629 -2.229 RESID 60 (D): CB 37.500 37.500 40.382 -2.882 RESID 60 (D): H 8.440 8.440 8.213 0.227 RESID 61 (A): N 120.200 120.200 120.677 -0.477 RESID 61 (A): HA 4.180 4.180 4.432 -0.252 RESID 61 (A): C 175.000 175.000 177.098 -2.098 RESID 61 (A): CA 49.300 49.300 52.087 -2.787 RESID 61 (A): CB 16.200 16.200 19.910 -3.710 RESID 61 (A): H 7.300 7.300 7.660 -0.360 RESID 62 (L): N 118.000 118.000 122.592 -4.592 RESID 62 (L): HA 4.290 4.290 4.614 -0.324 RESID 62 (L): CA 50.100 50.100 52.502 -2.402 RESID 62 (L): CB 38.700 38.700 42.228 -3.528 RESID 62 (L): H 6.680 6.680 7.669 -0.989 RESID 63 (P): HA 4.320 4.320 4.499 -0.179 RESID 63 (P): C 173.500 173.500 176.483 -2.983 RESID 63 (P): CA 59.700 59.700 62.282 -2.582 RESID 63 (P): CB 28.500 28.500 32.158 -3.658 RESID 64 (E): N 124.500 124.500 123.596 0.904 RESID 64 (E): HA 4.180 4.180 4.352 -0.172 RESID 64 (E): CA 52.500 52.500 55.322 -2.822 RESID 64 (E): CB 25.800 25.800 29.521 -3.721 RESID 64 (E): H 8.590 8.590 8.452 0.138 RESID 65 (P): HA 4.170 4.170 4.377 -0.207 RESID 65 (P): C 174.900 174.900 176.542 -1.642 RESID 65 (P): CA 63.000 63.000 62.728 0.272 RESID 65 (P): CB 28.500 28.500 32.606 -4.106 RESID 66 (E): N 123.300 123.300 119.210 4.090 RESID 66 (E): HA 4.330 4.330 4.063 0.267 RESID 66 (E): C 174.200 174.200 177.308 -3.108 RESID 66 (E): CA 52.500 52.500 57.120 -4.620 RESID 66 (E): CB 27.400 27.400 30.402 -3.002 RESID 66 (E): H 9.080 9.080 8.606 0.474 RESID 67 (D): N 120.100 120.100 121.342 -1.242 RESID 67 (D): HA 4.240 4.240 4.435 -0.195 RESID 67 (D): C 174.900 174.900 177.054 -2.154 RESID 67 (D): CA 55.400 55.400 56.481 -1.081 RESID 67 (D): CB 37.800 37.800 40.922 -3.122 RESID 67 (D): H 8.690 8.690 8.792 -0.102 RESID 68 (D): N 116.800 116.800 116.489 0.311 RESID 68 (D): HA 4.240 4.240 4.619 -0.379 RESID 68 (D): C 175.500 175.500 177.209 -1.709 RESID 68 (D): CA 54.300 54.300 55.276 -0.976 RESID 68 (D): CB 36.100 36.100 40.910 -4.810 RESID 68 (D): H 8.400 8.400 8.411 -0.011 RESID 69 (E): N 123.600 123.600 119.329 4.271 RESID 69 (E): HA 4.150 4.150 4.199 -0.049 RESID 69 (E): C 175.200 175.200 178.802 -3.602 RESID 69 (E): CA 56.200 56.200 58.679 -2.479 RESID 69 (E): CB 26.000 26.000 30.175 -4.175 RESID 69 (E): H 7.530 7.530 7.674 -0.144 RESID 70 (N): N 119.100 119.100 119.148 -0.048 RESID 70 (N): HA 4.360 4.360 4.397 -0.037 RESID 70 (N): C 175.200 175.200 177.190 -1.990 RESID 70 (N): CA 53.700 53.700 56.597 -2.897 RESID 70 (N): CB 34.800 34.800 38.215 -3.415 RESID 70 (N): H 7.960 7.960 8.515 -0.555 RESID 71 (D): N 118.400 118.400 119.329 -0.929 RESID 71 (D): HA 4.250 4.250 4.456 -0.206 RESID 71 (D): C 176.000 176.000 178.036 -2.036 RESID 71 (D): CA 54.600 54.600 56.939 -2.339 RESID 71 (D): CB 37.500 37.500 40.661 -3.161 RESID 71 (D): H 8.250 8.250 7.871 0.379 RESID 72 (M): N 117.300 117.300 116.029 1.271 RESID 72 (M): HA 4.370 4.370 4.125 0.245 RESID 72 (M): C 177.800 177.800 177.420 0.380 RESID 72 (M): CA 53.700 53.700 58.228 -4.528 RESID 72 (M): CB 32.400 32.400 32.725 -0.325 RESID 72 (M): H 7.240 7.240 7.613 -0.373 RESID 73 (L): N 123.000 123.000 117.127 5.873 RESID 73 (L): HA 3.760 3.760 4.393 -0.633 RESID 73 (L): C 175.700 175.700 179.375 -3.675 RESID 73 (L): CA 54.900 54.900 56.513 -1.613 RESID 73 (L): CB 38.100 38.100 42.259 -4.159 RESID 73 (L): H 8.600 8.600 7.245 1.355 RESID 74 (D): N 118.500 118.500 119.404 -0.904 RESID 74 (D): HA 4.340 4.340 4.492 -0.152 RESID 74 (D): C 174.700 174.700 178.021 -3.321 RESID 74 (D): CA 54.300 54.300 56.878 -2.578 RESID 74 (D): CB 38.200 38.200 40.615 -2.416 RESID 74 (D): H 7.250 7.250 7.916 -0.666 RESID 75 (L): N 116.300 116.300 118.443 -2.143 RESID 75 (L): HA 4.300 4.300 4.184 0.116 RESID 75 (L): C 174.500 174.500 177.338 -2.838 RESID 75 (L): CA 51.300 51.300 55.872 -4.572 RESID 75 (L): CB 39.600 39.600 41.854 -2.254 RESID 75 (L): H 7.000 7.000 7.368 -0.368 RESID 76 (A): N 124.600 124.600 120.960 3.640 RESID 76 (A): HA 4.100 4.100 4.362 -0.262 RESID 76 (A): C 174.200 174.200 176.251 -2.051 RESID 76 (A): CA 49.500 49.500 50.982 -1.482 RESID 76 (A): CB 15.200 15.200 20.177 -4.977 RESID 76 (A): H 7.590 7.590 7.509 0.081 RESID 77 (Y): N 122.900 122.900 124.590 -1.690 RESID 77 (Y): HA 4.430 4.430 4.336 0.094 RESID 77 (Y): C 174.100 174.100 177.166 -3.066 RESID 77 (Y): CA 54.900 54.900 59.327 -4.427 RESID 77 (Y): CB 35.900 35.900 39.200 -3.300 RESID 77 (Y): H 8.150 8.150 8.477 -0.327 RESID 78 (G): N 112.900 112.900 114.660 -1.760 RESID 78 (G): C 171.800 171.800 173.462 -1.662 RESID 78 (G): CA 43.700 43.700 44.725 -1.025 RESID 78 (G): H 8.320 8.320 7.983 0.337 RESID 79 (L): N 119.300 119.300 119.384 -0.084 RESID 79 (L): HA 3.790 3.790 4.438 -0.648 RESID 79 (L): C 174.000 174.000 176.318 -2.318 RESID 79 (L): CA 54.000 54.000 55.129 -1.129 RESID 79 (L): CB 39.900 39.900 42.949 -3.049 RESID 79 (L): H 7.120 7.120 7.946 -0.826 RESID 80 (T): N 118.500 118.500 119.713 -1.213 RESID 80 (T): HA 4.860 4.860 4.443 0.417 RESID 80 (T): C 173.300 173.300 175.307 -2.007 RESID 80 (T): CA 57.600 57.600 61.001 -3.401 RESID 80 (T): CB 71.000 71.000 69.878 1.122 RESID 80 (T): H 9.240 9.240 7.983 1.257 RESID 81 (E): N 118.000 118.000 119.660 -1.660 RESID 81 (E): HA 4.110 4.110 4.099 0.011 RESID 81 (E): C 173.900 173.900 175.938 -2.038 RESID 81 (E): CA 55.400 55.400 57.795 -2.395 RESID 81 (E): CB 26.700 26.700 29.403 -2.703 RESID 81 (E): H 9.020 9.020 8.666 0.354 RESID 82 (T): N 106.400 106.400 105.971 0.429 RESID 82 (T): HA 3.950 3.950 2.709 1.241 RESID 82 (T): C 171.700 171.700 173.554 -1.854 RESID 82 (T): CA 56.800 56.800 59.590 -2.790 RESID 82 (T): CB 63.800 63.800 68.230 -4.430 RESID 82 (T): H 7.630 7.630 7.361 0.269 RESID 83 (S): N 121.500 121.500 119.222 2.278 RESID 83 (S): HA 5.080 5.080 4.312 0.768 RESID 83 (S): C 170.900 170.900 174.487 -3.587 RESID 83 (S): CA 59.000 59.000 59.829 -0.829 RESID 83 (S): CB 61.700 61.700 63.627 -1.927 RESID 83 (S): H 6.930 6.930 7.620 -0.690 RESID 84 (R): N 119.300 119.300 124.900 -5.600 RESID 84 (R): HA 4.870 4.870 4.825 0.045 RESID 84 (R): C 172.400 172.400 174.281 -1.881 RESID 84 (R): CA 49.300 49.300 53.418 -4.118 RESID 84 (R): CB 32.400 32.400 34.695 -2.295 RESID 84 (R): H 9.280 9.280 8.888 0.392 RESID 88 (Q): HA 4.430 4.430 4.572 -0.142 RESID 88 (Q): C 172.500 172.500 174.819 -2.319 RESID 88 (Q): CA 51.000 51.000 54.758 -3.758 RESID 88 (Q): CB 27.000 27.000 29.269 -2.269 RESID 90 (K): N 123.700 123.700 125.667 -1.967 RESID 90 (K): HA 4.450 4.450 5.075 -0.625 RESID 90 (K): C 173.500 173.500 175.499 -1.999 RESID 90 (K): CA 51.500 51.500 53.880 -2.380 RESID 90 (K): CB 31.900 31.900 34.410 -2.510 RESID 90 (K): H 8.330 8.330 8.143 0.187 RESID 91 (M): N 118.200 118.200 120.072 -1.872 RESID 91 (M): HA 4.330 4.330 4.591 -0.261 RESID 91 (M): C 174.300 174.300 175.759 -1.459 RESID 91 (M): CA 51.800 51.800 55.132 -3.332 RESID 91 (M): CB 27.200 27.200 31.800 -4.600 RESID 91 (M): H 8.620 8.620 8.543 0.077 RESID 92 (S): N 117.000 117.000 117.950 -0.950 RESID 92 (S): HA 4.610 4.610 4.840 -0.230 RESID 92 (S): C 171.300 171.300 173.988 -2.688 RESID 92 (S): CA 54.000 54.000 56.531 -2.531 RESID 92 (S): CB 63.700 63.700 66.029 -2.329 RESID 92 (S): H 6.970 6.970 8.269 -1.299 RESID 93 (K): N 121.700 121.700 118.731 2.969 RESID 93 (K): HA 3.970 3.970 4.259 -0.289 RESID 93 (K): C 175.200 175.200 178.651 -3.451 RESID 93 (K): CA 56.700 56.700 58.468 -1.768 RESID 93 (K): CB 29.100 29.100 32.597 -3.498 RESID 93 (K): H 9.260 9.260 8.688 0.572 RESID 94 (D): N 116.700 116.700 119.813 -3.113 RESID 94 (D): HA 4.360 4.360 4.501 -0.141 RESID 94 (D): C 174.300 174.300 177.332 -3.032 RESID 94 (D): CA 53.700 53.700 56.384 -2.684 RESID 94 (D): CB 37.900 37.900 41.296 -3.396 RESID 94 (D): H 8.020 8.020 7.884 0.136 RESID 95 (I): N 109.000 109.000 112.336 -3.336 RESID 95 (I): HA 4.660 4.660 4.618 0.042 RESID 95 (I): C 170.600 170.600 174.825 -4.225 RESID 95 (I): CA 57.300 57.300 59.783 -2.483 RESID 95 (I): CB 35.200 35.200 37.789 -2.589 RESID 95 (I): H 7.240 7.240 7.386 -0.146 RESID 96 (D): N 119.800 119.800 122.888 -3.088 RESID 96 (D): HA 4.180 4.180 4.421 -0.241 RESID 96 (D): C 174.900 174.900 176.669 -1.769 RESID 96 (D): CA 53.700 53.700 54.948 -1.248 RESID 96 (D): CB 39.000 39.000 39.798 -0.798 RESID 96 (D): H 6.950 6.950 7.875 -0.925 RESID 97 (G): N 118.500 118.500 114.388 4.112 RESID 97 (G): C 170.500 170.500 174.225 -3.725 RESID 97 (G): CA 42.300 42.300 44.261 -1.960 RESID 97 (G): H 9.210 9.210 8.191 1.019 RESID 98 (I): N 121.300 121.300 121.614 -0.314 RESID 98 (I): HA 4.600 4.600 2.597 2.003 RESID 98 (I): CA 58.600 58.600 61.595 -2.995 RESID 98 (I): CB 34.700 34.700 38.197 -3.497 RESID 98 (I): H 7.660 7.660 7.714 -0.054 RESID 99 (R): HA 5.350 5.350 5.228 0.122 RESID 99 (R): C 172.200 172.200 175.183 -2.983 RESID 99 (R): CA 50.100 50.100 54.363 -4.263 RESID 99 (R): CB 30.500 30.500 33.461 -2.961 RESID 100 (V): N 114.900 114.900 115.942 -1.042 RESID 100 (V): HA 4.820 4.820 5.136 -0.316 RESID 100 (V): C 169.600 169.600 173.496 -3.896 RESID 100 (V): CA 55.200 55.200 59.643 -4.443 RESID 100 (V): CB 32.300 32.300 36.213 -3.913 RESID 100 (V): H 8.440 8.440 8.876 -0.436 RESID 101 (A): N 123.400 123.400 121.046 2.354 RESID 101 (A): HA 5.310 5.310 5.036 0.274 RESID 101 (A): C 174.400 174.400 175.513 -1.113 RESID 101 (A): CA 46.800 46.800 49.939 -3.139 RESID 101 (A): CB 18.800 18.800 22.093 -3.293 RESID 101 (A): H 9.040 9.040 8.716 0.324 RESID 102 (L): N 120.600 120.600 121.535 -0.935 RESID 102 (L): HA 4.570 4.570 5.113 -0.543 RESID 102 (L): CA 52.200 52.200 51.709 0.491 RESID 102 (L): CB 37.900 37.900 45.444 -7.545 RESID 102 (L): H 8.260 8.260 7.880 0.380 RESID 112 (N): HA 4.580 4.580 4.595 -0.015 RESID 112 (N): C 171.900 171.900 172.578 -0.678 RESID 112 (N): CA 50.400 50.400 52.617 -2.217 RESID 112 (N): CB 36.700 36.700 40.372 -3.672 RESID 113 (D): N 120.300 120.300 121.425 -1.125 RESID 113 (D): HA 4.440 4.440 4.690 -0.250 RESID 113 (D): C 173.000 173.000 175.210 -2.210 RESID 113 (D): CA 51.600 51.600 53.206 -1.606 RESID 113 (D): CB 38.100 38.100 41.690 -3.590 RESID 113 (D): H 8.040 8.040 8.163 -0.123 RESID 114 (F): N 120.100 120.100 123.850 -3.750 RESID 114 (F): HA 4.610 4.610 4.753 -0.143 RESID 114 (F): C 172.200 172.200 175.945 -3.745 RESID 114 (F): CA 54.900 54.900 58.292 -3.392 RESID 114 (F): CB 36.500 36.500 39.585 -3.085 RESID 114 (F): H 8.110 8.110 8.715 -0.605 N HA C CA CB H RESID 3 (E): 1.940 0.123 -3.297 -2.044 -3.150 0.444 RESID 4 (L): -4.143 -0.176 -2.768 -2.845 -3.549 -0.286 RESID 5 (K): 0.756 0.059 -2.104 -2.291 -3.710 0.501 RESID 6 (I): -4.716 -0.361 -3.531 -3.993 -3.044 -0.531 RESID 7 (T): -2.615 0.138 -3.715 -3.333 -0.784 0.197 RESID 8 (F): -0.319 -0.446 -2.683 -1.605 -2.068 -0.063 RESID 9 (I): 1.403 -0.278 -2.344 -2.402 -4.272 0.765 RESID 10 (L): 1.369 -0.249 -1.927 -2.140 -5.185 0.175 RESID 11 (K): -1.297 -0.279 -3.250 -0.962 -3.335 -0.300 RESID 12 (D): -3.903 -0.242 -2.215 -2.701 -3.358 -0.282 RESID 13 (G): 2.144 ----- -2.768 -3.327 ----- 0.220 RESID 14 (S): 2.412 -0.203 -4.830 -1.968 -3.162 0.110 RESID 15 (Q): -3.822 0.380 -2.452 -3.184 -2.350 -0.182 RESID 16 (K): -2.228 -0.281 -3.256 -2.931 -1.554 -0.017 RESID 17 (T): 0.711 0.102 -3.080 -1.925 -1.893 -0.239 RESID 18 (Y): -1.201 0.096 ----- -2.048 -3.698 0.074 RESID 19 (E): ----- ----- -1.110 -1.805 -3.240 ----- RESID 20 (V): -0.726 0.217 -3.229 -3.669 -2.504 0.668 RESID 21 (C): -1.389 -0.002 -3.091 -2.391 -3.347 0.226 RESID 22 (E): -0.933 -0.570 -2.850 -3.504 -2.897 -0.273 RESID 23 (G): -3.702 ----- -3.608 -2.477 ----- -0.011 RESID 24 (E): -2.386 -0.099 -1.310 -2.330 -2.203 -0.738 RESID 25 (T): -3.067 0.644 -2.619 -3.957 -1.641 0.556 RESID 26 (I): -3.005 -0.313 -2.755 0.348 -3.866 -0.388 RESID 27 (L): -3.163 -0.345 -4.516 -3.059 -1.632 -1.834 RESID 28 (D): -0.365 -0.214 -1.405 -2.851 -3.964 -0.427 RESID 29 (I): 1.049 -0.186 -2.134 -3.046 -1.489 -0.177 RESID 30 (A): 1.193 -0.412 -2.077 -2.716 -1.370 0.204 RESID 31 (Q): 0.026 -0.091 -0.131 -0.730 -3.958 0.337 RESID 32 (G): 1.153 ----- -3.566 -2.734 ----- 0.378 RESID 33 (H): -4.091 -0.158 -4.293 -2.871 -5.125 -1.108 RESID 34 (N): -0.790 -0.005 -2.969 -1.679 -2.216 -0.084 RESID 35 (L): -3.308 0.080 -2.738 -4.267 -3.230 0.324 RESID 36 (D): -5.390 -0.218 -3.687 -4.017 -3.099 -0.135 RESID 37 (M): 5.478 -0.459 -3.489 -1.711 -3.651 -0.167 RESID 38 (E): 5.171 -0.319 ----- -1.624 0.001 0.653 RESID 51 (H): ----- ----- -3.865 -3.465 -3.413 ----- RESID 53 (I): 2.006 -0.763 0.994 -0.184 -5.787 0.395 RESID 54 (V): 4.532 -0.927 -2.568 1.136 -5.201 -0.400 RESID 55 (D): 1.429 -0.076 ----- -2.892 -1.429 -0.017 RESID 56 (P): ----- -0.139 -2.221 -1.506 -2.242 ----- RESID 57 (D): -0.258 -0.009 -3.511 -3.224 -4.243 0.253 RESID 58 (Y): -1.499 -0.179 -4.558 -2.310 -0.133 0.431 RESID 59 (Y): -1.444 -0.383 ----- -0.361 -2.045 -0.691 RESID 60 (D): -3.176 -0.193 -2.985 -2.229 -2.882 0.227 RESID 61 (A): -0.477 -0.252 -2.098 -2.787 -3.710 -0.360 RESID 62 (L): -4.592 -0.324 ----- -2.402 -3.528 -0.989 RESID 63 (P): ----- -0.179 -2.983 -2.582 -3.658 ----- RESID 64 (E): 0.904 -0.172 ----- -2.822 -3.721 0.138 RESID 65 (P): ----- -0.207 -1.642 0.272 -4.106 ----- RESID 66 (E): 4.090 0.267 -3.108 -4.620 -3.002 0.474 RESID 67 (D): -1.242 -0.195 -2.154 -1.081 -3.122 -0.102 RESID 68 (D): 0.311 -0.379 -1.709 -0.976 -4.810 -0.011 RESID 69 (E): 4.271 -0.049 -3.602 -2.479 -4.175 -0.144 RESID 70 (N): -0.048 -0.037 -1.990 -2.897 -3.415 -0.555 RESID 71 (D): -0.929 -0.206 -2.036 -2.339 -3.161 0.379 RESID 72 (M): 1.271 0.245 0.380 -4.528 -0.325 -0.373 RESID 73 (L): 5.873 -0.633 -3.675 -1.613 -4.159 1.355 RESID 74 (D): -0.904 -0.152 -3.321 -2.578 -2.416 -0.666 RESID 75 (L): -2.143 0.116 -2.838 -4.572 -2.254 -0.368 RESID 76 (A): 3.640 -0.262 -2.051 -1.482 -4.977 0.081 RESID 77 (Y): -1.690 0.094 -3.066 -4.427 -3.300 -0.327 RESID 78 (G): -1.760 ----- -1.662 -1.025 ----- 0.337 RESID 79 (L): -0.084 -0.648 -2.318 -1.129 -3.049 -0.826 RESID 80 (T): -1.213 0.417 -2.007 -3.401 1.122 1.257 RESID 81 (E): -1.660 0.011 -2.038 -2.395 -2.703 0.354 RESID 82 (T): 0.429 1.241 -1.854 -2.790 -4.430 0.269 RESID 83 (S): 2.278 0.768 -3.587 -0.829 -1.927 -0.690 RESID 84 (R): -5.600 0.045 -1.881 -4.118 -2.295 0.392 RESID 88 (Q): ----- -0.142 -2.319 -3.758 -2.269 ----- RESID 90 (K): -1.967 -0.625 -1.999 -2.380 -2.510 0.187 RESID 91 (M): -1.872 -0.261 -1.459 -3.332 -4.600 0.077 RESID 92 (S): -0.950 -0.230 -2.688 -2.531 -2.329 -1.299 RESID 93 (K): 2.969 -0.289 -3.451 -1.768 -3.498 0.572 RESID 94 (D): -3.113 -0.141 -3.032 -2.684 -3.396 0.136 RESID 95 (I): -3.336 0.042 -4.225 -2.483 -2.589 -0.146 RESID 96 (D): -3.088 -0.241 -1.769 -1.248 -0.798 -0.925 RESID 97 (G): 4.112 ----- -3.725 -1.960 ----- 1.019 RESID 98 (I): -0.314 2.003 ----- -2.995 -3.497 -0.054 RESID 99 (R): ----- 0.122 -2.983 -4.263 -2.961 ----- RESID 100 (V): -1.042 -0.316 -3.896 -4.443 -3.913 -0.436 RESID 101 (A): 2.354 0.274 -1.113 -3.139 -3.293 0.324 RESID 102 (L): -0.935 -0.543 ----- 0.491 -7.545 0.380 RESID 112 (N): ----- -0.015 -0.678 -2.217 -3.672 ----- RESID 113 (D): -1.125 -0.250 -2.210 -1.606 -3.590 -0.123 RESID 114 (F): -3.750 -0.143 -3.745 -3.392 -3.085 -0.605 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 78 Average Difference: 0.532 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 88 Average Difference: 0.076 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 2.825 ppm Count: 79 Average Difference: 2.619 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 2.717 ppm Count: 87 Average Difference: 2.441 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 3.312 ppm Count: 82 Average Difference: 3.032 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 78 Average Difference: 0.032 +/- 0.542 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 3.951 0.289 RESID 2 (E): C 173.400 173.400 175.504 -2.104 RESID 2 (E): CA 53.400 53.400 57.378 -3.978 RESID 2 (E): CB 27.000 27.000 30.375 -3.375 RESID 3 (E): N 121.200 121.200 122.359 -1.159 RESID 3 (E): HA 4.380 4.380 4.518 -0.138 RESID 3 (E): C 173.000 173.000 175.743 -2.743 RESID 3 (E): CA 54.400 54.400 55.923 -1.523 RESID 3 (E): CB 27.400 27.400 30.090 -2.691 RESID 3 (E): H 8.510 8.510 8.556 -0.046 RESID 4 (L): N 122.400 122.400 126.342 -3.942 RESID 4 (L): HA 4.550 4.550 4.983 -0.433 RESID 4 (L): C 172.900 172.900 175.392 -2.492 RESID 4 (L): CA 50.400 50.400 53.174 -2.774 RESID 4 (L): CB 41.700 41.700 46.237 -4.537 RESID 4 (L): H 8.460 8.460 8.341 0.119 RESID 5 (K): N 119.300 119.300 118.965 0.335 RESID 5 (K): HA 5.420 5.420 5.258 0.162 RESID 5 (K): C 172.400 172.400 174.303 -1.903 RESID 5 (K): CA 52.300 52.300 54.872 -2.572 RESID 5 (K): CB 33.000 33.000 36.815 -3.815 RESID 5 (K): H 8.570 8.570 8.238 0.332 RESID 6 (I): N 116.900 116.900 121.996 -5.096 RESID 6 (I): HA 4.110 4.110 4.710 -0.600 RESID 6 (I): C 169.800 169.800 173.276 -3.476 RESID 6 (I): CA 55.500 55.500 59.283 -3.783 RESID 6 (I): CB 38.000 38.000 41.224 -3.224 RESID 6 (I): H 8.160 8.160 8.997 -0.837 RESID 7 (T): N 123.000 123.000 125.174 -2.174 RESID 7 (T): HA 5.220 5.220 5.058 0.162 RESID 7 (T): C 169.900 169.900 173.399 -3.499 RESID 7 (T): CA 58.400 58.400 61.038 -2.638 RESID 7 (T): CB 68.700 68.700 69.930 -1.230 RESID 7 (T): H 8.520 8.520 8.661 -0.141 RESID 8 (F): N 124.000 124.000 123.784 0.216 RESID 8 (F): HA 5.150 5.150 5.539 -0.389 RESID 8 (F): C 172.300 172.300 174.656 -2.356 RESID 8 (F): CA 53.600 53.600 55.129 -1.529 RESID 8 (F): CB 40.100 40.100 42.309 -2.209 RESID 8 (F): H 9.290 9.290 9.506 -0.216 RESID 9 (I): N 122.700 122.700 121.580 1.120 RESID 9 (I): HA 4.580 4.580 4.777 -0.197 RESID 9 (I): C 173.600 173.600 175.859 -2.259 RESID 9 (I): CA 58.200 58.200 60.514 -2.314 RESID 9 (I): CB 34.500 34.500 38.623 -4.123 RESID 9 (I): H 9.170 9.170 8.393 0.777 RESID 10 (L): N 126.700 126.700 126.822 -0.122 RESID 10 (L): HA 4.320 4.320 4.363 -0.043 RESID 10 (L): C 176.500 176.500 178.121 -1.621 RESID 10 (L): CA 52.200 52.200 55.162 -2.962 RESID 10 (L): CB 37.500 37.500 42.607 -5.107 RESID 10 (L): H 9.100 9.100 8.931 0.169 RESID 11 (K): N 118.900 118.900 120.547 -1.647 RESID 11 (K): HA 3.960 3.960 4.170 -0.210 RESID 11 (K): C 174.100 174.100 177.800 -3.700 RESID 11 (K): CA 57.400 57.400 58.463 -1.063 RESID 11 (K): CB 28.900 28.900 32.286 -3.386 RESID 11 (K): H 8.520 8.520 8.293 0.227 RESID 12 (D): N 114.400 114.400 117.914 -3.514 RESID 12 (D): HA 4.520 4.520 4.658 -0.138 RESID 12 (D): C 174.500 174.500 176.957 -2.457 RESID 12 (D): CA 50.400 50.400 53.920 -3.521 RESID 12 (D): CB 37.200 37.200 41.030 -3.830 RESID 12 (D): H 7.690 7.690 8.217 -0.527 RESID 13 (G): N 109.200 109.200 105.718 3.482 RESID 13 (G): C 171.600 171.600 174.191 -2.591 RESID 13 (G): CA 42.400 42.400 45.198 -2.798 RESID 13 (G): H 8.100 8.100 7.883 0.217 RESID 14 (S): N 118.000 118.000 116.364 1.636 RESID 14 (S): HA 4.280 4.280 4.356 -0.076 RESID 14 (S): C 169.000 169.000 173.819 -4.819 RESID 14 (S): CA 56.500 56.500 58.497 -1.997 RESID 14 (S): CB 61.000 61.000 63.960 -2.960 RESID 14 (S): H 8.110 8.110 8.032 0.078 RESID 15 (Q): N 116.300 116.300 120.392 -4.092 RESID 15 (Q): HA 5.660 5.660 5.200 0.460 RESID 15 (Q): C 173.500 173.500 176.053 -2.553 RESID 15 (Q): CA 51.700 51.700 55.174 -3.474 RESID 15 (Q): CB 29.000 29.000 31.053 -2.053 RESID 15 (Q): H 8.330 8.330 8.501 -0.171 RESID 16 (K): N 122.500 122.500 123.884 -1.384 RESID 16 (K): HA 4.330 4.330 4.591 -0.261 RESID 16 (K): C 171.300 171.300 174.316 -3.016 RESID 16 (K): CA 51.900 51.900 55.035 -3.135 RESID 16 (K): CB 34.000 34.000 36.001 -2.001 RESID 16 (K): H 8.780 8.780 8.867 -0.087 RESID 17 (T): N 120.000 120.000 118.090 1.910 RESID 17 (T): HA 5.220 5.220 4.961 0.259 RESID 17 (T): C 170.500 170.500 173.372 -2.872 RESID 17 (T): CA 58.700 58.700 60.479 -1.779 RESID 17 (T): CB 67.900 67.900 70.124 -2.224 RESID 17 (T): H 8.160 8.160 8.355 -0.195 RESID 18 (Y): N 125.600 125.600 126.377 -0.777 RESID 18 (Y): HA 4.840 4.840 4.819 0.021 RESID 18 (Y): CA 53.000 53.000 54.875 -1.875 RESID 18 (Y): CB 39.100 39.100 42.070 -2.970 RESID 18 (Y): H 9.020 9.020 9.223 -0.203 RESID 19 (E): C 174.200 174.200 175.663 -1.463 RESID 19 (E): CA 52.900 52.900 55.339 -2.439 RESID 19 (E): CB 27.300 27.300 30.723 -3.423 RESID 20 (V): N 119.000 119.000 117.605 1.395 RESID 20 (V): HA 4.840 4.840 4.670 0.170 RESID 20 (V): C 171.200 171.200 174.358 -3.158 RESID 20 (V): CA 56.600 56.600 59.242 -2.642 RESID 20 (V): CB 32.700 32.700 35.401 -2.701 RESID 20 (V): H 9.160 9.160 8.606 0.554 RESID 21 (C): N 117.500 117.500 118.898 -1.398 RESID 21 (C): HA 4.760 4.760 5.298 -0.538 RESID 21 (C): C 171.400 171.400 175.432 -4.032 RESID 21 (C): CA 54.900 54.900 58.221 -3.321 RESID 21 (C): CB 27.200 27.200 30.277 -3.077 RESID 21 (C): H 8.720 8.720 8.769 -0.049 RESID 22 (E): N 120.900 120.900 121.731 -0.831 RESID 22 (E): HA 3.410 3.410 3.996 -0.586 RESID 22 (E): C 174.300 174.300 177.556 -3.256 RESID 22 (E): CA 55.100 55.100 58.030 -2.930 RESID 22 (E): CB 26.800 26.800 30.240 -3.440 RESID 22 (E): H 8.540 8.540 8.500 0.040 RESID 23 (G): N 112.400 112.400 115.842 -3.442 RESID 23 (G): C 171.000 171.000 174.471 -3.471 RESID 23 (G): CA 42.400 42.400 45.118 -2.718 RESID 23 (G): H 8.720 8.720 8.923 -0.203 RESID 24 (E): N 119.600 119.600 122.249 -2.649 RESID 24 (E): HA 4.330 4.330 4.314 0.016 RESID 24 (E): C 174.400 174.400 175.751 -1.351 RESID 24 (E): CA 54.100 54.100 57.365 -3.265 RESID 24 (E): CB 28.100 28.100 30.212 -2.112 RESID 24 (E): H 7.060 7.060 7.895 -0.835 RESID 25 (T): N 113.600 113.600 116.546 -2.946 RESID 25 (T): HA 5.510 5.510 4.741 0.769 RESID 25 (T): C 173.100 173.100 175.443 -2.343 RESID 25 (T): CA 57.000 57.000 60.387 -3.387 RESID 25 (T): CB 68.700 68.700 71.185 -2.485 RESID 25 (T): H 9.080 9.080 8.297 0.783 RESID 26 (I): N 120.300 120.300 123.981 -3.681 RESID 26 (I): HA 3.630 3.630 3.940 -0.310 RESID 26 (I): C 174.700 174.700 177.523 -2.823 RESID 26 (I): CA 63.700 63.700 64.908 -1.208 RESID 26 (I): CB 33.000 33.000 37.722 -4.723 RESID 26 (I): H 7.860 7.860 8.813 -0.953 RESID 27 (L): N 117.600 117.600 121.172 -3.572 RESID 27 (L): HA 3.750 3.750 3.996 -0.246 RESID 27 (L): C 174.000 174.000 178.320 -4.320 RESID 27 (L): CA 54.900 54.900 58.296 -3.396 RESID 27 (L): CB 39.300 39.300 40.960 -1.660 RESID 27 (L): H 6.580 6.580 8.345 -1.765 RESID 28 (D): N 120.000 120.000 119.754 0.246 RESID 28 (D): HA 4.250 4.250 4.356 -0.106 RESID 28 (D): C 177.900 177.900 178.991 -1.091 RESID 28 (D): CA 55.000 55.000 58.548 -3.548 RESID 28 (D): CB 36.900 36.900 40.554 -3.654 RESID 28 (D): H 7.880 7.880 8.481 -0.601 RESID 29 (I): N 122.100 122.100 120.365 1.735 RESID 29 (I): HA 3.740 3.740 3.915 -0.175 RESID 29 (I): C 175.700 175.700 177.815 -2.115 RESID 29 (I): CA 62.100 62.100 64.891 -2.791 RESID 29 (I): CB 36.500 36.500 37.985 -1.485 RESID 29 (I): H 8.340 8.340 8.455 -0.115 RESID 30 (A): N 124.100 124.100 123.047 1.053 RESID 30 (A): HA 3.340 3.340 3.775 -0.435 RESID 30 (A): C 177.600 177.600 179.756 -2.156 RESID 30 (A): CA 52.800 52.800 55.447 -2.647 RESID 30 (A): CB 16.800 16.800 18.119 -1.319 RESID 30 (A): H 8.430 8.430 8.459 -0.029 RESID 31 (Q): N 116.000 116.000 117.226 -1.226 RESID 31 (Q): HA 4.160 4.160 4.227 -0.067 RESID 31 (Q): C 178.100 178.100 179.549 -1.449 RESID 31 (Q): CA 56.700 56.700 58.346 -1.645 RESID 31 (Q): CB 25.200 25.200 28.794 -3.595 RESID 31 (Q): H 8.760 8.760 8.526 0.234 RESID 32 (G): N 108.700 108.700 107.791 0.909 RESID 32 (G): C 171.700 171.700 175.475 -3.775 RESID 32 (G): CA 43.200 43.200 46.841 -3.641 RESID 32 (G): H 8.220 8.220 8.265 -0.045 RESID 33 (H): N 115.000 115.000 118.684 -3.684 RESID 33 (H): HA 4.430 4.430 4.693 -0.263 RESID 33 (H): C 169.800 169.800 174.477 -4.677 RESID 33 (H): CA 53.400 53.400 56.046 -2.646 RESID 33 (H): CB 25.500 25.500 30.636 -5.136 RESID 33 (H): H 6.980 6.980 7.893 -0.913 RESID 34 (N): N 113.700 113.700 117.062 -3.362 RESID 34 (N): HA 4.330 4.330 4.348 -0.018 RESID 34 (N): C 172.000 172.000 174.983 -2.983 RESID 34 (N): CA 52.100 52.100 54.363 -2.263 RESID 34 (N): CB 34.000 34.000 36.624 -2.624 RESID 34 (N): H 7.700 7.700 8.029 -0.329 RESID 35 (L): N 115.600 115.600 118.754 -3.154 RESID 35 (L): HA 4.250 4.250 4.170 0.080 RESID 35 (L): C 174.900 174.900 176.661 -1.761 RESID 35 (L): CA 51.300 51.300 55.407 -4.106 RESID 35 (L): CB 39.200 39.200 42.313 -3.114 RESID 35 (L): H 7.980 7.980 7.704 0.276 RESID 36 (D): N 120.100 120.100 124.669 -4.569 RESID 36 (D): HA 4.430 4.430 4.596 -0.166 RESID 36 (D): C 171.100 171.100 174.833 -3.733 RESID 36 (D): CA 51.000 51.000 54.863 -3.863 RESID 36 (D): CB 36.200 36.200 40.490 -4.290 RESID 36 (D): H 8.610 8.610 8.566 0.044 RESID 37 (M): N 123.900 123.900 122.018 1.882 RESID 37 (M): HA 4.280 4.280 4.845 -0.565 RESID 37 (M): C 171.200 171.200 173.770 -2.570 RESID 37 (M): CA 52.800 52.800 54.817 -2.017 RESID 37 (M): CB 33.000 33.000 36.699 -3.699 RESID 37 (M): H 7.670 7.670 7.674 -0.004 RESID 38 (E): N 128.600 128.600 122.045 6.555 RESID 38 (E): HA 4.290 4.290 4.694 -0.404 RESID 38 (E): CA 53.200 53.200 55.902 -2.702 RESID 38 (E): CB 29.400 29.400 33.231 -3.831 RESID 38 (E): H 9.060 9.060 8.536 0.524 RESID 51 (H): C 170.700 170.700 174.089 -3.389 RESID 51 (H): CA 52.800 52.800 56.620 -3.820 RESID 51 (H): CB 27.700 27.700 30.161 -2.461 RESID 53 (I): N 122.200 122.200 120.391 1.809 RESID 53 (I): HA 4.010 4.010 4.719 -0.709 RESID 53 (I): C 174.400 174.400 173.346 1.054 RESID 53 (I): CA 58.700 58.700 58.557 0.143 RESID 53 (I): CB 36.300 36.300 41.986 -5.686 RESID 53 (I): H 8.800 8.800 8.409 0.391 RESID 54 (V): N 130.200 130.200 126.326 3.874 RESID 54 (V): HA 3.870 3.870 4.809 -0.939 RESID 54 (V): C 172.500 172.500 174.806 -2.306 RESID 54 (V): CA 60.900 60.900 59.632 1.268 RESID 54 (V): CB 29.600 29.600 34.991 -5.391 RESID 54 (V): H 8.380 8.380 8.779 -0.399 RESID 55 (D): N 129.100 129.100 127.470 1.630 RESID 55 (D): HA 4.590 4.590 4.666 -0.076 RESID 55 (D): CA 50.700 50.700 53.726 -3.026 RESID 55 (D): CB 40.500 40.500 42.026 -1.526 RESID 55 (D): H 8.160 8.160 8.335 -0.175 RESID 56 (P): HA 4.170 4.170 4.324 -0.154 RESID 56 (P): C 174.900 174.900 177.121 -2.221 RESID 56 (P): CA 63.000 63.000 64.517 -1.518 RESID 56 (P): CB 29.400 29.400 31.725 -2.325 RESID 57 (D): N 117.100 117.100 117.337 -0.237 RESID 57 (D): HA 4.370 4.370 4.433 -0.063 RESID 57 (D): C 174.100 174.100 177.252 -3.152 RESID 57 (D): CA 53.700 53.700 56.592 -2.892 RESID 57 (D): CB 36.800 36.800 40.852 -4.053 RESID 57 (D): H 9.110 9.110 8.807 0.303 RESID 58 (Y): N 115.800 115.800 117.715 -1.915 RESID 58 (Y): HA 4.360 4.360 4.427 -0.067 RESID 58 (Y): C 173.200 173.200 177.857 -4.657 RESID 58 (Y): CA 56.700 56.700 59.833 -3.133 RESID 58 (Y): CB 38.900 38.900 39.175 -0.274 RESID 58 (Y): H 8.190 8.190 7.787 0.403 RESID 59 (Y): N 120.100 120.100 121.579 -1.479 RESID 59 (Y): HA 3.780 3.780 4.121 -0.341 RESID 59 (Y): CA 60.100 60.100 60.754 -0.654 RESID 59 (Y): CB 36.400 36.400 38.295 -1.895 RESID 59 (Y): H 7.420 7.420 8.054 -0.634 RESID 60 (D): N 115.200 115.200 118.048 -2.848 RESID 60 (D): HA 4.360 4.360 4.512 -0.152 RESID 60 (D): C 173.100 173.100 176.053 -2.953 RESID 60 (D): CA 53.400 53.400 55.653 -2.252 RESID 60 (D): CB 37.500 37.500 40.298 -2.798 RESID 60 (D): H 8.440 8.440 8.722 -0.282 RESID 61 (A): N 120.200 120.200 120.475 -0.275 RESID 61 (A): HA 4.180 4.180 4.432 -0.252 RESID 61 (A): C 175.000 175.000 177.109 -2.109 RESID 61 (A): CA 49.300 49.300 52.068 -2.768 RESID 61 (A): CB 16.200 16.200 20.036 -3.836 RESID 61 (A): H 7.300 7.300 7.480 -0.180 RESID 62 (L): N 118.000 118.000 122.275 -4.275 RESID 62 (L): HA 4.290 4.290 4.619 -0.329 RESID 62 (L): CA 50.100 50.100 52.636 -2.536 RESID 62 (L): CB 38.700 38.700 41.916 -3.216 RESID 62 (L): H 6.680 6.680 7.803 -1.123 RESID 63 (P): HA 4.320 4.320 4.521 -0.201 RESID 63 (P): C 173.500 173.500 175.878 -2.378 RESID 63 (P): CA 59.700 59.700 62.201 -2.501 RESID 63 (P): CB 28.500 28.500 32.309 -3.809 RESID 64 (E): N 124.500 124.500 121.565 2.935 RESID 64 (E): HA 4.180 4.180 4.463 -0.283 RESID 64 (E): CA 52.500 52.500 54.712 -2.212 RESID 64 (E): CB 25.800 25.800 29.625 -3.825 RESID 64 (E): H 8.590 8.590 8.469 0.121 RESID 65 (P): HA 4.170 4.170 4.509 -0.339 RESID 65 (P): C 174.900 174.900 176.444 -1.544 RESID 65 (P): CA 63.000 63.000 62.459 0.541 RESID 65 (P): CB 28.500 28.500 32.708 -4.208 RESID 66 (E): N 123.300 123.300 119.646 3.654 RESID 66 (E): HA 4.330 4.330 4.097 0.233 RESID 66 (E): C 174.200 174.200 177.389 -3.189 RESID 66 (E): CA 52.500 52.500 56.851 -4.351 RESID 66 (E): CB 27.400 27.400 30.547 -3.147 RESID 66 (E): H 9.080 9.080 8.873 0.207 RESID 67 (D): N 120.100 120.100 121.108 -1.008 RESID 67 (D): HA 4.240 4.240 4.568 -0.328 RESID 67 (D): C 174.900 174.900 177.024 -2.124 RESID 67 (D): CA 55.400 55.400 56.497 -1.097 RESID 67 (D): CB 37.800 37.800 40.850 -3.050 RESID 67 (D): H 8.690 8.690 8.616 0.074 RESID 68 (D): N 116.800 116.800 117.164 -0.364 RESID 68 (D): HA 4.240 4.240 4.460 -0.220 RESID 68 (D): C 175.500 175.500 177.663 -2.163 RESID 68 (D): CA 54.300 54.300 56.303 -2.003 RESID 68 (D): CB 36.100 36.100 40.969 -4.869 RESID 68 (D): H 8.400 8.400 8.333 0.067 RESID 69 (E): N 123.600 123.600 119.578 4.022 RESID 69 (E): HA 4.150 4.150 4.045 0.105 RESID 69 (E): C 175.200 175.200 178.899 -3.699 RESID 69 (E): CA 56.200 56.200 59.108 -2.908 RESID 69 (E): CB 26.000 26.000 29.899 -3.900 RESID 69 (E): H 7.530 7.530 7.846 -0.316 RESID 70 (N): N 119.100 119.100 117.571 1.529 RESID 70 (N): HA 4.360 4.360 4.495 -0.135 RESID 70 (N): C 175.200 175.200 176.601 -1.401 RESID 70 (N): CA 53.700 53.700 55.671 -1.971 RESID 70 (N): CB 34.800 34.800 37.645 -2.845 RESID 70 (N): H 7.960 7.960 8.446 -0.486 RESID 71 (D): N 118.400 118.400 120.374 -1.974 RESID 71 (D): HA 4.250 4.250 4.571 -0.321 RESID 71 (D): C 176.000 176.000 177.609 -1.609 RESID 71 (D): CA 54.600 54.600 56.387 -1.787 RESID 71 (D): CB 37.500 37.500 40.980 -3.480 RESID 71 (D): H 8.250 8.250 8.378 -0.128 RESID 72 (M): N 117.300 117.300 117.272 0.028 RESID 72 (M): HA 4.370 4.370 4.230 0.140 RESID 72 (M): C 177.800 177.800 177.589 0.211 RESID 72 (M): CA 53.700 53.700 58.351 -4.651 RESID 72 (M): CB 32.400 32.400 32.792 -0.392 RESID 72 (M): H 7.240 7.240 7.668 -0.428 RESID 73 (L): N 123.000 123.000 119.835 3.165 RESID 73 (L): HA 3.760 3.760 4.256 -0.496 RESID 73 (L): C 175.700 175.700 179.031 -3.331 RESID 73 (L): CA 54.900 54.900 57.398 -2.498 RESID 73 (L): CB 38.100 38.100 41.662 -3.562 RESID 73 (L): H 8.600 8.600 7.218 1.382 RESID 74 (D): N 118.500 118.500 119.258 -0.758 RESID 74 (D): HA 4.340 4.340 4.310 0.030 RESID 74 (D): C 174.700 174.700 177.826 -3.126 RESID 74 (D): CA 54.300 54.300 56.973 -2.673 RESID 74 (D): CB 38.200 38.200 40.822 -2.622 RESID 74 (D): H 7.250 7.250 7.752 -0.502 RESID 75 (L): N 116.300 116.300 117.310 -1.010 RESID 75 (L): HA 4.300 4.300 4.183 0.117 RESID 75 (L): C 174.500 174.500 177.071 -2.571 RESID 75 (L): CA 51.300 51.300 55.403 -4.103 RESID 75 (L): CB 39.600 39.600 41.655 -2.055 RESID 75 (L): H 7.000 7.000 7.384 -0.384 RESID 76 (A): N 124.600 124.600 121.277 3.323 RESID 76 (A): HA 4.100 4.100 4.382 -0.282 RESID 76 (A): C 174.200 174.200 176.222 -2.022 RESID 76 (A): CA 49.500 49.500 51.157 -1.657 RESID 76 (A): CB 15.200 15.200 20.008 -4.808 RESID 76 (A): H 7.590 7.590 7.568 0.022 RESID 77 (Y): N 122.900 122.900 125.303 -2.403 RESID 77 (Y): HA 4.430 4.430 4.261 0.169 RESID 77 (Y): C 174.100 174.100 177.060 -2.960 RESID 77 (Y): CA 54.900 54.900 59.172 -4.272 RESID 77 (Y): CB 35.900 35.900 39.090 -3.190 RESID 77 (Y): H 8.150 8.150 8.478 -0.328 RESID 78 (G): N 112.900 112.900 114.274 -1.374 RESID 78 (G): C 171.800 171.800 173.960 -2.160 RESID 78 (G): CA 43.700 43.700 44.602 -0.902 RESID 78 (G): H 8.320 8.320 7.936 0.384 RESID 79 (L): N 119.300 119.300 120.316 -1.016 RESID 79 (L): HA 3.790 3.790 4.135 -0.345 RESID 79 (L): C 174.000 174.000 177.059 -3.059 RESID 79 (L): CA 54.000 54.000 55.356 -1.356 RESID 79 (L): CB 39.900 39.900 42.736 -2.836 RESID 79 (L): H 7.120 7.120 7.848 -0.728 RESID 80 (T): N 118.500 118.500 116.986 1.514 RESID 80 (T): HA 4.860 4.860 4.511 0.349 RESID 80 (T): C 173.300 173.300 175.582 -2.282 RESID 80 (T): CA 57.600 57.600 60.625 -3.025 RESID 80 (T): CB 71.000 71.000 70.345 0.655 RESID 80 (T): H 9.240 9.240 8.481 0.759 RESID 81 (E): N 118.000 118.000 121.145 -3.145 RESID 81 (E): HA 4.110 4.110 4.160 -0.050 RESID 81 (E): C 173.900 173.900 176.182 -2.282 RESID 81 (E): CA 55.400 55.400 58.609 -3.209 RESID 81 (E): CB 26.700 26.700 29.106 -2.406 RESID 81 (E): H 9.020 9.020 8.889 0.131 RESID 82 (T): N 106.400 106.400 106.664 -0.264 RESID 82 (T): HA 3.950 3.950 2.784 1.166 RESID 82 (T): C 171.700 171.700 173.386 -1.686 RESID 82 (T): CA 56.800 56.800 59.595 -2.795 RESID 82 (T): CB 63.800 63.800 68.272 -4.473 RESID 82 (T): H 7.630 7.630 7.460 0.170 RESID 83 (S): N 121.500 121.500 118.433 3.067 RESID 83 (S): HA 5.080 5.080 4.289 0.791 RESID 83 (S): C 170.900 170.900 173.776 -2.876 RESID 83 (S): CA 59.000 59.000 60.160 -1.161 RESID 83 (S): CB 61.700 61.700 63.905 -2.205 RESID 83 (S): H 6.930 6.930 7.903 -0.973 RESID 84 (R): N 119.300 119.300 123.386 -4.086 RESID 84 (R): HA 4.870 4.870 4.721 0.149 RESID 84 (R): C 172.400 172.400 173.991 -1.591 RESID 84 (R): CA 49.300 49.300 53.784 -4.484 RESID 84 (R): CB 32.400 32.400 35.008 -2.607 RESID 84 (R): H 9.280 9.280 8.842 0.438 RESID 88 (Q): HA 4.430 4.430 4.228 0.202 RESID 88 (Q): C 172.500 172.500 175.532 -3.032 RESID 88 (Q): CA 51.000 51.000 57.465 -6.465 RESID 88 (Q): CB 27.000 27.000 29.270 -2.270 RESID 90 (K): N 123.700 123.700 124.314 -0.614 RESID 90 (K): HA 4.450 4.450 4.852 -0.402 RESID 90 (K): C 173.500 173.500 175.275 -1.775 RESID 90 (K): CA 51.500 51.500 53.855 -2.355 RESID 90 (K): CB 31.900 31.900 34.759 -2.859 RESID 90 (K): H 8.330 8.330 8.024 0.306 RESID 91 (M): N 118.200 118.200 119.550 -1.350 RESID 91 (M): HA 4.330 4.330 4.664 -0.334 RESID 91 (M): C 174.300 174.300 176.181 -1.881 RESID 91 (M): CA 51.800 51.800 54.835 -3.035 RESID 91 (M): CB 27.200 27.200 31.897 -4.697 RESID 91 (M): H 8.620 8.620 8.557 0.063 RESID 92 (S): N 117.000 117.000 117.247 -0.247 RESID 92 (S): HA 4.610 4.610 4.760 -0.150 RESID 92 (S): C 171.300 171.300 175.057 -3.757 RESID 92 (S): CA 54.000 54.000 56.083 -2.083 RESID 92 (S): CB 63.700 63.700 66.072 -2.372 RESID 92 (S): H 6.970 6.970 8.291 -1.321 RESID 93 (K): N 121.700 121.700 121.185 0.515 RESID 93 (K): HA 3.970 3.970 4.093 -0.123 RESID 93 (K): C 175.200 175.200 177.581 -2.381 RESID 93 (K): CA 56.700 56.700 58.608 -1.908 RESID 93 (K): CB 29.100 29.100 31.726 -2.626 RESID 93 (K): H 9.260 9.260 8.754 0.506 RESID 94 (D): N 116.700 116.700 119.742 -3.042 RESID 94 (D): HA 4.360 4.360 4.606 -0.246 RESID 94 (D): C 174.300 174.300 177.139 -2.839 RESID 94 (D): CA 53.700 53.700 55.665 -1.965 RESID 94 (D): CB 37.900 37.900 41.459 -3.559 RESID 94 (D): H 8.020 8.020 7.745 0.275 RESID 95 (I): N 109.000 109.000 112.045 -3.045 RESID 95 (I): HA 4.660 4.660 4.544 0.116 RESID 95 (I): C 170.600 170.600 174.995 -4.395 RESID 95 (I): CA 57.300 57.300 60.544 -3.244 RESID 95 (I): CB 35.200 35.200 38.756 -3.556 RESID 95 (I): H 7.240 7.240 7.522 -0.282 RESID 96 (D): N 119.800 119.800 122.301 -2.501 RESID 96 (D): HA 4.180 4.180 4.422 -0.242 RESID 96 (D): C 174.900 174.900 176.684 -1.784 RESID 96 (D): CA 53.700 53.700 55.221 -1.521 RESID 96 (D): CB 39.000 39.000 39.292 -0.292 RESID 96 (D): H 6.950 6.950 8.083 -1.133 RESID 97 (G): N 118.500 118.500 112.024 6.476 RESID 97 (G): C 170.500 170.500 174.171 -3.671 RESID 97 (G): CA 42.300 42.300 44.311 -2.011 RESID 97 (G): H 9.210 9.210 8.269 0.941 RESID 98 (I): N 121.300 121.300 121.865 -0.565 RESID 98 (I): HA 4.600 4.600 2.376 2.224 RESID 98 (I): CA 58.600 58.600 61.748 -3.148 RESID 98 (I): CB 34.700 34.700 38.413 -3.712 RESID 98 (I): H 7.660 7.660 8.164 -0.504 RESID 99 (R): HA 5.350 5.350 5.230 0.120 RESID 99 (R): C 172.200 172.200 175.234 -3.034 RESID 99 (R): CA 50.100 50.100 54.562 -4.462 RESID 99 (R): CB 30.500 30.500 33.094 -2.595 RESID 100 (V): N 114.900 114.900 117.254 -2.354 RESID 100 (V): HA 4.820 4.820 5.240 -0.420 RESID 100 (V): C 169.600 169.600 173.371 -3.771 RESID 100 (V): CA 55.200 55.200 58.883 -3.683 RESID 100 (V): CB 32.300 32.300 36.075 -3.775 RESID 100 (V): H 8.440 8.440 8.807 -0.367 RESID 101 (A): N 123.400 123.400 121.848 1.552 RESID 101 (A): HA 5.310 5.310 4.893 0.417 RESID 101 (A): C 174.400 174.400 175.866 -1.466 RESID 101 (A): CA 46.800 46.800 49.933 -3.133 RESID 101 (A): CB 18.800 18.800 22.175 -3.375 RESID 101 (A): H 9.040 9.040 8.716 0.324 RESID 102 (L): N 120.600 120.600 122.136 -1.536 RESID 102 (L): HA 4.570 4.570 4.795 -0.225 RESID 102 (L): CA 52.200 52.200 51.986 0.214 RESID 102 (L): CB 37.900 37.900 42.313 -4.413 RESID 102 (L): H 8.260 8.260 7.809 0.451 RESID 112 (N): HA 4.580 4.580 4.955 -0.375 RESID 112 (N): C 171.900 171.900 174.239 -2.339 RESID 112 (N): CA 50.400 50.400 53.184 -2.784 RESID 112 (N): CB 36.700 36.700 40.796 -4.096 RESID 113 (D): N 120.300 120.300 121.943 -1.643 RESID 113 (D): HA 4.440 4.440 4.735 -0.295 RESID 113 (D): C 173.000 173.000 175.716 -2.716 RESID 113 (D): CA 51.600 51.600 54.644 -3.044 RESID 113 (D): CB 38.100 38.100 42.244 -4.144 RESID 113 (D): H 8.040 8.040 8.964 -0.924 RESID 114 (F): N 120.100 120.100 119.973 0.127 RESID 114 (F): HA 4.610 4.610 4.803 -0.193 RESID 114 (F): C 172.200 172.200 175.335 -3.135 RESID 114 (F): CA 54.900 54.900 58.700 -3.800 RESID 114 (F): CB 36.500 36.500 39.972 -3.472 RESID 114 (F): H 8.110 8.110 8.431 -0.321 N HA C CA CB H RESID 3 (E): -1.159 -0.138 -2.743 -1.523 -2.691 -0.046 RESID 4 (L): -3.942 -0.433 -2.492 -2.774 -4.537 0.119 RESID 5 (K): 0.335 0.162 -1.903 -2.572 -3.815 0.332 RESID 6 (I): -5.096 -0.600 -3.476 -3.783 -3.224 -0.837 RESID 7 (T): -2.174 0.162 -3.499 -2.638 -1.230 -0.141 RESID 8 (F): 0.216 -0.389 -2.356 -1.529 -2.209 -0.216 RESID 9 (I): 1.120 -0.197 -2.259 -2.314 -4.123 0.777 RESID 10 (L): -0.122 -0.043 -1.621 -2.962 -5.107 0.169 RESID 11 (K): -1.647 -0.210 -3.700 -1.063 -3.386 0.227 RESID 12 (D): -3.514 -0.138 -2.457 -3.521 -3.830 -0.527 RESID 13 (G): 3.482 ----- -2.591 -2.798 ----- 0.217 RESID 14 (S): 1.636 -0.076 -4.819 -1.997 -2.960 0.078 RESID 15 (Q): -4.092 0.460 -2.553 -3.474 -2.053 -0.171 RESID 16 (K): -1.384 -0.261 -3.016 -3.135 -2.001 -0.087 RESID 17 (T): 1.910 0.259 -2.872 -1.779 -2.224 -0.195 RESID 18 (Y): -0.777 0.021 ----- -1.875 -2.970 -0.203 RESID 19 (E): ----- ----- -1.463 -2.439 -3.423 ----- RESID 20 (V): 1.395 0.170 -3.158 -2.642 -2.701 0.554 RESID 21 (C): -1.398 -0.538 -4.032 -3.321 -3.077 -0.049 RESID 22 (E): -0.831 -0.586 -3.256 -2.930 -3.440 0.040 RESID 23 (G): -3.442 ----- -3.471 -2.718 ----- -0.203 RESID 24 (E): -2.649 0.016 -1.351 -3.265 -2.112 -0.835 RESID 25 (T): -2.946 0.769 -2.343 -3.387 -2.485 0.783 RESID 26 (I): -3.681 -0.310 -2.823 -1.208 -4.723 -0.953 RESID 27 (L): -3.572 -0.246 -4.320 -3.396 -1.660 -1.765 RESID 28 (D): 0.246 -0.106 -1.091 -3.548 -3.654 -0.601 RESID 29 (I): 1.735 -0.175 -2.115 -2.791 -1.485 -0.115 RESID 30 (A): 1.053 -0.435 -2.156 -2.647 -1.319 -0.029 RESID 31 (Q): -1.226 -0.067 -1.449 -1.645 -3.595 0.234 RESID 32 (G): 0.909 ----- -3.775 -3.641 ----- -0.045 RESID 33 (H): -3.684 -0.263 -4.677 -2.646 -5.136 -0.913 RESID 34 (N): -3.362 -0.018 -2.983 -2.263 -2.624 -0.329 RESID 35 (L): -3.154 0.080 -1.761 -4.106 -3.114 0.276 RESID 36 (D): -4.569 -0.166 -3.733 -3.863 -4.290 0.044 RESID 37 (M): 1.882 -0.565 -2.570 -2.017 -3.699 -0.004 RESID 38 (E): 6.555 -0.404 ----- -2.702 -3.831 0.524 RESID 51 (H): ----- ----- -3.389 -3.820 -2.461 ----- RESID 53 (I): 1.809 -0.709 1.054 0.143 -5.686 0.391 RESID 54 (V): 3.874 -0.939 -2.306 1.268 -5.391 -0.399 RESID 55 (D): 1.630 -0.076 ----- -3.026 -1.526 -0.175 RESID 56 (P): ----- -0.154 -2.221 -1.518 -2.325 ----- RESID 57 (D): -0.237 -0.063 -3.152 -2.892 -4.053 0.303 RESID 58 (Y): -1.915 -0.067 -4.657 -3.133 -0.274 0.403 RESID 59 (Y): -1.479 -0.341 ----- -0.654 -1.895 -0.634 RESID 60 (D): -2.848 -0.152 -2.953 -2.252 -2.798 -0.282 RESID 61 (A): -0.275 -0.252 -2.109 -2.768 -3.836 -0.180 RESID 62 (L): -4.275 -0.329 ----- -2.536 -3.216 -1.123 RESID 63 (P): ----- -0.201 -2.378 -2.501 -3.809 ----- RESID 64 (E): 2.935 -0.283 ----- -2.212 -3.825 0.121 RESID 65 (P): ----- -0.339 -1.544 0.541 -4.208 ----- RESID 66 (E): 3.654 0.233 -3.189 -4.351 -3.147 0.207 RESID 67 (D): -1.008 -0.328 -2.124 -1.097 -3.050 0.074 RESID 68 (D): -0.364 -0.220 -2.163 -2.003 -4.869 0.067 RESID 69 (E): 4.022 0.105 -3.699 -2.908 -3.900 -0.316 RESID 70 (N): 1.529 -0.135 -1.401 -1.971 -2.845 -0.486 RESID 71 (D): -1.974 -0.321 -1.609 -1.787 -3.480 -0.128 RESID 72 (M): 0.028 0.140 0.211 -4.651 -0.392 -0.428 RESID 73 (L): 3.165 -0.496 -3.331 -2.498 -3.562 1.382 RESID 74 (D): -0.758 0.030 -3.126 -2.673 -2.622 -0.502 RESID 75 (L): -1.010 0.117 -2.571 -4.103 -2.055 -0.384 RESID 76 (A): 3.323 -0.282 -2.022 -1.657 -4.808 0.022 RESID 77 (Y): -2.403 0.169 -2.960 -4.272 -3.190 -0.328 RESID 78 (G): -1.374 ----- -2.160 -0.902 ----- 0.384 RESID 79 (L): -1.016 -0.345 -3.059 -1.356 -2.836 -0.728 RESID 80 (T): 1.514 0.349 -2.282 -3.025 0.655 0.759 RESID 81 (E): -3.145 -0.050 -2.282 -3.209 -2.406 0.131 RESID 82 (T): -0.264 1.166 -1.686 -2.795 -4.473 0.170 RESID 83 (S): 3.067 0.791 -2.876 -1.161 -2.205 -0.973 RESID 84 (R): -4.086 0.149 -1.591 -4.484 -2.607 0.438 RESID 88 (Q): ----- 0.202 -3.032 -6.465 -2.270 ----- RESID 90 (K): -0.614 -0.402 -1.775 -2.355 -2.859 0.306 RESID 91 (M): -1.350 -0.334 -1.881 -3.035 -4.697 0.063 RESID 92 (S): -0.247 -0.150 -3.757 -2.083 -2.372 -1.321 RESID 93 (K): 0.515 -0.123 -2.381 -1.908 -2.626 0.506 RESID 94 (D): -3.042 -0.246 -2.839 -1.965 -3.559 0.275 RESID 95 (I): -3.045 0.116 -4.395 -3.244 -3.556 -0.282 RESID 96 (D): -2.501 -0.242 -1.784 -1.521 -0.292 -1.133 RESID 97 (G): 6.476 ----- -3.671 -2.011 ----- 0.941 RESID 98 (I): -0.565 2.224 ----- -3.148 -3.712 -0.504 RESID 99 (R): ----- 0.120 -3.034 -4.462 -2.595 ----- RESID 100 (V): -2.354 -0.420 -3.771 -3.683 -3.775 -0.367 RESID 101 (A): 1.552 0.417 -1.466 -3.133 -3.375 0.324 RESID 102 (L): -1.536 -0.225 ----- 0.214 -4.413 0.451 RESID 112 (N): ----- -0.375 -2.339 -2.784 -4.096 ----- RESID 113 (D): -1.643 -0.295 -2.716 -3.044 -4.144 -0.924 RESID 114 (F): 0.127 -0.193 -3.135 -3.800 -3.472 -0.321 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 78 Average Difference: 0.539 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 88 Average Difference: 0.062 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 2.798 ppm Count: 79 Average Difference: 2.614 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 2.854 ppm Count: 87 Average Difference: 2.593 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 3.327 ppm Count: 82 Average Difference: 3.110 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 78 Average Difference: 0.104 +/- 0.541 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.033 0.207 RESID 2 (E): C 173.400 173.400 175.610 -2.210 RESID 2 (E): CA 53.400 53.400 57.269 -3.869 RESID 2 (E): CB 27.000 27.000 29.423 -2.423 RESID 3 (E): N 121.200 121.200 118.800 2.400 RESID 3 (E): HA 4.380 4.380 4.616 -0.236 RESID 3 (E): C 173.000 173.000 176.785 -3.785 RESID 3 (E): CA 54.400 54.400 57.183 -2.783 RESID 3 (E): CB 27.400 27.400 30.305 -2.905 RESID 3 (E): H 8.510 8.510 8.199 0.311 RESID 4 (L): N 122.400 122.400 122.955 -0.555 RESID 4 (L): HA 4.550 4.550 4.763 -0.213 RESID 4 (L): C 172.900 172.900 175.439 -2.539 RESID 4 (L): CA 50.400 50.400 52.832 -2.432 RESID 4 (L): CB 41.700 41.700 46.544 -4.843 RESID 4 (L): H 8.460 8.460 8.810 -0.350 RESID 5 (K): N 119.300 119.300 119.220 0.080 RESID 5 (K): HA 5.420 5.420 5.334 0.086 RESID 5 (K): C 172.400 172.400 174.515 -2.115 RESID 5 (K): CA 52.300 52.300 54.540 -2.240 RESID 5 (K): CB 33.000 33.000 36.367 -3.367 RESID 5 (K): H 8.570 8.570 8.189 0.381 RESID 6 (I): N 116.900 116.900 121.773 -4.873 RESID 6 (I): HA 4.110 4.110 4.625 -0.515 RESID 6 (I): C 169.800 169.800 173.410 -3.610 RESID 6 (I): CA 55.500 55.500 59.059 -3.559 RESID 6 (I): CB 38.000 38.000 41.050 -3.050 RESID 6 (I): H 8.160 8.160 8.614 -0.454 RESID 7 (T): N 123.000 123.000 124.846 -1.846 RESID 7 (T): HA 5.220 5.220 5.174 0.046 RESID 7 (T): C 169.900 169.900 173.363 -3.463 RESID 7 (T): CA 58.400 58.400 60.660 -2.260 RESID 7 (T): CB 68.700 68.700 70.145 -1.445 RESID 7 (T): H 8.520 8.520 8.280 0.240 RESID 8 (F): N 124.000 124.000 123.876 0.124 RESID 8 (F): HA 5.150 5.150 5.541 -0.391 RESID 8 (F): C 172.300 172.300 175.227 -2.927 RESID 8 (F): CA 53.600 53.600 55.169 -1.569 RESID 8 (F): CB 40.100 40.100 41.763 -1.663 RESID 8 (F): H 9.290 9.290 9.327 -0.037 RESID 9 (I): N 122.700 122.700 122.456 0.244 RESID 9 (I): HA 4.580 4.580 4.684 -0.104 RESID 9 (I): C 173.600 173.600 176.285 -2.685 RESID 9 (I): CA 58.200 58.200 61.052 -2.852 RESID 9 (I): CB 34.500 34.500 38.116 -3.616 RESID 9 (I): H 9.170 9.170 8.671 0.499 RESID 10 (L): N 126.700 126.700 127.236 -0.536 RESID 10 (L): HA 4.320 4.320 4.333 -0.013 RESID 10 (L): C 176.500 176.500 178.492 -1.992 RESID 10 (L): CA 52.200 52.200 55.092 -2.892 RESID 10 (L): CB 37.500 37.500 42.081 -4.581 RESID 10 (L): H 9.100 9.100 9.011 0.089 RESID 11 (K): N 118.900 118.900 120.906 -2.006 RESID 11 (K): HA 3.960 3.960 4.079 -0.119 RESID 11 (K): C 174.100 174.100 177.753 -3.653 RESID 11 (K): CA 57.400 57.400 59.278 -1.878 RESID 11 (K): CB 28.900 28.900 32.344 -3.444 RESID 11 (K): H 8.520 8.520 8.171 0.349 RESID 12 (D): N 114.400 114.400 116.841 -2.441 RESID 12 (D): HA 4.520 4.520 4.665 -0.145 RESID 12 (D): C 174.500 174.500 176.737 -2.237 RESID 12 (D): CA 50.400 50.400 53.094 -2.694 RESID 12 (D): CB 37.200 37.200 41.295 -4.096 RESID 12 (D): H 7.690 7.690 7.960 -0.270 RESID 13 (G): N 109.200 109.200 108.180 1.020 RESID 13 (G): C 171.600 171.600 174.548 -2.948 RESID 13 (G): CA 42.400 42.400 45.874 -3.474 RESID 13 (G): H 8.100 8.100 8.040 0.060 RESID 14 (S): N 118.000 118.000 115.764 2.236 RESID 14 (S): HA 4.280 4.280 4.429 -0.149 RESID 14 (S): C 169.000 169.000 173.701 -4.701 RESID 14 (S): CA 56.500 56.500 58.537 -2.037 RESID 14 (S): CB 61.000 61.000 64.064 -3.064 RESID 14 (S): H 8.110 8.110 7.970 0.140 RESID 15 (Q): N 116.300 116.300 120.698 -4.398 RESID 15 (Q): HA 5.660 5.660 5.247 0.413 RESID 15 (Q): C 173.500 173.500 176.003 -2.503 RESID 15 (Q): CA 51.700 51.700 54.769 -3.068 RESID 15 (Q): CB 29.000 29.000 31.359 -2.359 RESID 15 (Q): H 8.330 8.330 8.523 -0.193 RESID 16 (K): N 122.500 122.500 124.898 -2.398 RESID 16 (K): HA 4.330 4.330 4.558 -0.228 RESID 16 (K): C 171.300 171.300 174.430 -3.130 RESID 16 (K): CA 51.900 51.900 55.212 -3.312 RESID 16 (K): CB 34.000 34.000 35.707 -1.707 RESID 16 (K): H 8.780 8.780 8.496 0.284 RESID 17 (T): N 120.000 120.000 119.712 0.288 RESID 17 (T): HA 5.220 5.220 4.946 0.274 RESID 17 (T): C 170.500 170.500 173.476 -2.976 RESID 17 (T): CA 58.700 58.700 60.907 -2.207 RESID 17 (T): CB 67.900 67.900 69.711 -1.811 RESID 17 (T): H 8.160 8.160 8.457 -0.297 RESID 18 (Y): N 125.600 125.600 126.999 -1.399 RESID 18 (Y): HA 4.840 4.840 4.716 0.124 RESID 18 (Y): CA 53.000 53.000 54.771 -1.771 RESID 18 (Y): CB 39.100 39.100 41.437 -2.337 RESID 18 (Y): H 9.020 9.020 9.282 -0.262 RESID 19 (E): C 174.200 174.200 175.686 -1.486 RESID 19 (E): CA 52.900 52.900 56.180 -3.280 RESID 19 (E): CB 27.300 27.300 30.512 -3.212 RESID 20 (V): N 119.000 119.000 122.205 -3.205 RESID 20 (V): HA 4.840 4.840 4.637 0.203 RESID 20 (V): C 171.200 171.200 173.690 -2.490 RESID 20 (V): CA 56.600 56.600 59.639 -3.039 RESID 20 (V): CB 32.700 32.700 34.928 -2.228 RESID 20 (V): H 9.160 9.160 8.950 0.210 RESID 21 (C): N 117.500 117.500 118.476 -0.976 RESID 21 (C): HA 4.760 4.760 4.878 -0.118 RESID 21 (C): C 171.400 171.400 174.006 -2.606 RESID 21 (C): CA 54.900 54.900 56.395 -1.494 RESID 21 (C): CB 27.200 27.200 30.834 -3.634 RESID 21 (C): H 8.720 8.720 8.466 0.254 RESID 22 (E): N 120.900 120.900 122.185 -1.285 RESID 22 (E): HA 3.410 3.410 3.890 -0.480 RESID 22 (E): C 174.300 174.300 177.087 -2.787 RESID 22 (E): CA 55.100 55.100 58.569 -3.469 RESID 22 (E): CB 26.800 26.800 30.007 -3.207 RESID 22 (E): H 8.540 8.540 8.899 -0.359 RESID 23 (G): N 112.400 112.400 115.022 -2.622 RESID 23 (G): C 171.000 171.000 174.596 -3.596 RESID 23 (G): CA 42.400 42.400 44.980 -2.580 RESID 23 (G): H 8.720 8.720 8.903 -0.183 RESID 24 (E): N 119.600 119.600 122.313 -2.713 RESID 24 (E): HA 4.330 4.330 4.374 -0.044 RESID 24 (E): C 174.400 174.400 176.274 -1.874 RESID 24 (E): CA 54.100 54.100 56.814 -2.714 RESID 24 (E): CB 28.100 28.100 30.169 -2.069 RESID 24 (E): H 7.060 7.060 7.707 -0.647 RESID 25 (T): N 113.600 113.600 117.469 -3.869 RESID 25 (T): HA 5.510 5.510 4.767 0.743 RESID 25 (T): C 173.100 173.100 175.762 -2.662 RESID 25 (T): CA 57.000 57.000 62.080 -5.080 RESID 25 (T): CB 68.700 68.700 70.023 -1.323 RESID 25 (T): H 9.080 9.080 8.374 0.706 RESID 26 (I): N 120.300 120.300 124.069 -3.769 RESID 26 (I): HA 3.630 3.630 3.937 -0.307 RESID 26 (I): C 174.700 174.700 177.462 -2.762 RESID 26 (I): CA 63.700 63.700 64.483 -0.782 RESID 26 (I): CB 33.000 33.000 37.727 -4.727 RESID 26 (I): H 7.860 7.860 8.349 -0.489 RESID 27 (L): N 117.600 117.600 122.120 -4.520 RESID 27 (L): HA 3.750 3.750 3.962 -0.212 RESID 27 (L): C 174.000 174.000 178.178 -4.178 RESID 27 (L): CA 54.900 54.900 58.645 -3.745 RESID 27 (L): CB 39.300 39.300 40.964 -1.664 RESID 27 (L): H 6.580 6.580 8.379 -1.799 RESID 28 (D): N 120.000 120.000 120.183 -0.183 RESID 28 (D): HA 4.250 4.250 4.371 -0.121 RESID 28 (D): C 177.900 177.900 179.186 -1.286 RESID 28 (D): CA 55.000 55.000 58.169 -3.169 RESID 28 (D): CB 36.900 36.900 40.921 -4.021 RESID 28 (D): H 7.880 7.880 8.368 -0.488 RESID 29 (I): N 122.100 122.100 120.486 1.614 RESID 29 (I): HA 3.740 3.740 3.891 -0.151 RESID 29 (I): C 175.700 175.700 177.961 -2.261 RESID 29 (I): CA 62.100 62.100 65.237 -3.137 RESID 29 (I): CB 36.500 36.500 37.965 -1.465 RESID 29 (I): H 8.340 8.340 8.408 -0.068 RESID 30 (A): N 124.100 124.100 123.312 0.788 RESID 30 (A): HA 3.340 3.340 3.603 -0.263 RESID 30 (A): C 177.600 177.600 179.394 -1.794 RESID 30 (A): CA 52.800 52.800 55.513 -2.713 RESID 30 (A): CB 16.800 16.800 18.203 -1.403 RESID 30 (A): H 8.430 8.430 8.489 -0.059 RESID 31 (Q): N 116.000 116.000 116.479 -0.479 RESID 31 (Q): HA 4.160 4.160 4.190 -0.030 RESID 31 (Q): C 178.100 178.100 178.606 -0.506 RESID 31 (Q): CA 56.700 56.700 57.652 -0.952 RESID 31 (Q): CB 25.200 25.200 29.127 -3.927 RESID 31 (Q): H 8.760 8.760 8.461 0.299 RESID 32 (G): N 108.700 108.700 108.226 0.474 RESID 32 (G): C 171.700 171.700 175.400 -3.700 RESID 32 (G): CA 43.200 43.200 46.344 -3.144 RESID 32 (G): H 8.220 8.220 8.147 0.073 RESID 33 (H): N 115.000 115.000 119.268 -4.268 RESID 33 (H): HA 4.430 4.430 4.532 -0.102 RESID 33 (H): C 169.800 169.800 174.573 -4.773 RESID 33 (H): CA 53.400 53.400 56.517 -3.117 RESID 33 (H): CB 25.500 25.500 30.670 -5.170 RESID 33 (H): H 6.980 6.980 8.087 -1.107 RESID 34 (N): N 113.700 113.700 115.781 -2.081 RESID 34 (N): HA 4.330 4.330 4.367 -0.037 RESID 34 (N): C 172.000 172.000 175.102 -3.102 RESID 34 (N): CA 52.100 52.100 53.631 -1.531 RESID 34 (N): CB 34.000 34.000 36.675 -2.675 RESID 34 (N): H 7.700 7.700 7.898 -0.198 RESID 35 (L): N 115.600 115.600 118.481 -2.881 RESID 35 (L): HA 4.250 4.250 4.212 0.038 RESID 35 (L): C 174.900 174.900 176.690 -1.790 RESID 35 (L): CA 51.300 51.300 55.512 -4.212 RESID 35 (L): CB 39.200 39.200 42.445 -3.245 RESID 35 (L): H 7.980 7.980 7.524 0.456 RESID 36 (D): N 120.100 120.100 123.947 -3.847 RESID 36 (D): HA 4.430 4.430 4.680 -0.250 RESID 36 (D): C 171.100 171.100 174.919 -3.819 RESID 36 (D): CA 51.000 51.000 54.166 -3.166 RESID 36 (D): CB 36.200 36.200 39.939 -3.739 RESID 36 (D): H 8.610 8.610 8.591 0.019 RESID 37 (M): N 123.900 123.900 119.440 4.460 RESID 37 (M): HA 4.280 4.280 4.891 -0.611 RESID 37 (M): C 171.200 171.200 174.383 -3.183 RESID 37 (M): CA 52.800 52.800 54.617 -1.817 RESID 37 (M): CB 33.000 33.000 36.002 -3.002 RESID 37 (M): H 7.670 7.670 7.786 -0.116 RESID 38 (E): N 128.600 128.600 121.087 7.513 RESID 38 (E): HA 4.290 4.290 4.423 -0.133 RESID 38 (E): CA 53.200 53.200 56.381 -3.181 RESID 38 (E): CB 29.400 29.400 31.450 -2.050 RESID 38 (E): H 9.060 9.060 8.455 0.605 RESID 51 (H): C 170.700 170.700 173.496 -2.796 RESID 51 (H): CA 52.800 52.800 55.294 -2.494 RESID 51 (H): CB 27.700 27.700 33.479 -5.779 RESID 53 (I): N 122.200 122.200 120.142 2.058 RESID 53 (I): HA 4.010 4.010 4.736 -0.726 RESID 53 (I): C 174.400 174.400 173.314 1.086 RESID 53 (I): CA 58.700 58.700 58.633 0.067 RESID 53 (I): CB 36.300 36.300 41.961 -5.661 RESID 53 (I): H 8.800 8.800 7.913 0.887 RESID 54 (V): N 130.200 130.200 126.320 3.880 RESID 54 (V): HA 3.870 3.870 4.931 -1.061 RESID 54 (V): C 172.500 172.500 175.381 -2.881 RESID 54 (V): CA 60.900 60.900 59.259 1.641 RESID 54 (V): CB 29.600 29.600 35.226 -5.626 RESID 54 (V): H 8.380 8.380 8.667 -0.287 RESID 55 (D): N 129.100 129.100 126.483 2.617 RESID 55 (D): HA 4.590 4.590 4.584 0.006 RESID 55 (D): CA 50.700 50.700 54.815 -4.115 RESID 55 (D): CB 40.500 40.500 39.506 0.994 RESID 55 (D): H 8.160 8.160 8.041 0.119 RESID 56 (P): HA 4.170 4.170 4.356 -0.186 RESID 56 (P): C 174.900 174.900 176.252 -1.352 RESID 56 (P): CA 63.000 63.000 64.541 -1.541 RESID 56 (P): CB 29.400 29.400 31.834 -2.434 RESID 57 (D): N 117.100 117.100 117.634 -0.534 RESID 57 (D): HA 4.370 4.370 4.455 -0.085 RESID 57 (D): C 174.100 174.100 177.351 -3.251 RESID 57 (D): CA 53.700 53.700 56.194 -2.494 RESID 57 (D): CB 36.800 36.800 41.466 -4.666 RESID 57 (D): H 9.110 9.110 8.189 0.921 RESID 58 (Y): N 115.800 115.800 117.174 -1.374 RESID 58 (Y): HA 4.360 4.360 4.502 -0.142 RESID 58 (Y): C 173.200 173.200 177.729 -4.529 RESID 58 (Y): CA 56.700 56.700 58.959 -2.259 RESID 58 (Y): CB 38.900 38.900 39.150 -0.250 RESID 58 (Y): H 8.190 8.190 9.204 -1.014 RESID 59 (Y): N 120.100 120.100 121.985 -1.885 RESID 59 (Y): HA 3.780 3.780 4.095 -0.315 RESID 59 (Y): CA 60.100 60.100 61.172 -1.072 RESID 59 (Y): CB 36.400 36.400 38.065 -1.665 RESID 59 (Y): H 7.420 7.420 7.851 -0.431 RESID 60 (D): N 115.200 115.200 118.263 -3.063 RESID 60 (D): HA 4.360 4.360 4.426 -0.066 RESID 60 (D): C 173.100 173.100 176.287 -3.187 RESID 60 (D): CA 53.400 53.400 56.100 -2.700 RESID 60 (D): CB 37.500 37.500 40.515 -3.015 RESID 60 (D): H 8.440 8.440 8.694 -0.254 RESID 61 (A): N 120.200 120.200 120.547 -0.347 RESID 61 (A): HA 4.180 4.180 4.453 -0.273 RESID 61 (A): C 175.000 175.000 176.796 -1.796 RESID 61 (A): CA 49.300 49.300 52.214 -2.914 RESID 61 (A): CB 16.200 16.200 19.830 -3.630 RESID 61 (A): H 7.300 7.300 7.398 -0.098 RESID 62 (L): N 118.000 118.000 121.201 -3.201 RESID 62 (L): HA 4.290 4.290 4.720 -0.430 RESID 62 (L): CA 50.100 50.100 52.044 -1.944 RESID 62 (L): CB 38.700 38.700 42.694 -3.994 RESID 62 (L): H 6.680 6.680 7.486 -0.806 RESID 63 (P): HA 4.320 4.320 4.475 -0.155 RESID 63 (P): C 173.500 173.500 176.014 -2.514 RESID 63 (P): CA 59.700 59.700 62.107 -2.407 RESID 63 (P): CB 28.500 28.500 32.365 -3.865 RESID 64 (E): N 124.500 124.500 119.347 5.153 RESID 64 (E): HA 4.180 4.180 4.544 -0.364 RESID 64 (E): CA 52.500 52.500 54.041 -1.542 RESID 64 (E): CB 25.800 25.800 30.196 -4.396 RESID 64 (E): H 8.590 8.590 8.327 0.263 RESID 65 (P): HA 4.170 4.170 4.518 -0.348 RESID 65 (P): C 174.900 174.900 176.537 -1.637 RESID 65 (P): CA 63.000 63.000 62.705 0.295 RESID 65 (P): CB 28.500 28.500 32.473 -3.973 RESID 66 (E): N 123.300 123.300 119.230 4.070 RESID 66 (E): HA 4.330 4.330 4.070 0.260 RESID 66 (E): C 174.200 174.200 177.425 -3.225 RESID 66 (E): CA 52.500 52.500 57.824 -5.324 RESID 66 (E): CB 27.400 27.400 30.168 -2.768 RESID 66 (E): H 9.080 9.080 8.637 0.443 RESID 67 (D): N 120.100 120.100 120.653 -0.553 RESID 67 (D): HA 4.240 4.240 4.362 -0.122 RESID 67 (D): C 174.900 174.900 178.088 -3.188 RESID 67 (D): CA 55.400 55.400 57.178 -1.778 RESID 67 (D): CB 37.800 37.800 40.924 -3.124 RESID 67 (D): H 8.690 8.690 8.771 -0.081 RESID 68 (D): N 116.800 116.800 117.367 -0.567 RESID 68 (D): HA 4.240 4.240 4.544 -0.304 RESID 68 (D): C 175.500 175.500 177.197 -1.697 RESID 68 (D): CA 54.300 54.300 55.982 -1.682 RESID 68 (D): CB 36.100 36.100 41.016 -4.916 RESID 68 (D): H 8.400 8.400 8.506 -0.106 RESID 69 (E): N 123.600 123.600 117.881 5.719 RESID 69 (E): HA 4.150 4.150 4.171 -0.021 RESID 69 (E): C 175.200 175.200 178.643 -3.443 RESID 69 (E): CA 56.200 56.200 58.507 -2.307 RESID 69 (E): CB 26.000 26.000 30.435 -4.435 RESID 69 (E): H 7.530 7.530 7.757 -0.227 RESID 70 (N): N 119.100 119.100 118.142 0.958 RESID 70 (N): HA 4.360 4.360 4.508 -0.148 RESID 70 (N): C 175.200 175.200 176.193 -0.993 RESID 70 (N): CA 53.700 53.700 55.871 -2.171 RESID 70 (N): CB 34.800 34.800 37.976 -3.176 RESID 70 (N): H 7.960 7.960 8.926 -0.966 RESID 71 (D): N 118.400 118.400 119.467 -1.067 RESID 71 (D): HA 4.250 4.250 4.628 -0.378 RESID 71 (D): C 176.000 176.000 177.171 -1.171 RESID 71 (D): CA 54.600 54.600 55.395 -0.795 RESID 71 (D): CB 37.500 37.500 40.853 -3.353 RESID 71 (D): H 8.250 8.250 7.915 0.335 RESID 72 (M): N 117.300 117.300 116.789 0.511 RESID 72 (M): HA 4.370 4.370 4.197 0.173 RESID 72 (M): C 177.800 177.800 177.596 0.204 RESID 72 (M): CA 53.700 53.700 58.355 -4.655 RESID 72 (M): CB 32.400 32.400 33.063 -0.663 RESID 72 (M): H 7.240 7.240 7.512 -0.272 RESID 73 (L): N 123.000 123.000 120.467 2.533 RESID 73 (L): HA 3.760 3.760 4.764 -1.004 RESID 73 (L): C 175.700 175.700 179.253 -3.553 RESID 73 (L): CA 54.900 54.900 56.429 -1.529 RESID 73 (L): CB 38.100 38.100 42.237 -4.137 RESID 73 (L): H 8.600 8.600 7.413 1.187 RESID 74 (D): N 118.500 118.500 119.445 -0.945 RESID 74 (D): HA 4.340 4.340 4.266 0.074 RESID 74 (D): C 174.700 174.700 177.434 -2.734 RESID 74 (D): CA 54.300 54.300 56.537 -2.237 RESID 74 (D): CB 38.200 38.200 40.779 -2.579 RESID 74 (D): H 7.250 7.250 7.751 -0.501 RESID 75 (L): N 116.300 116.300 116.604 -0.304 RESID 75 (L): HA 4.300 4.300 4.208 0.092 RESID 75 (L): C 174.500 174.500 176.892 -2.392 RESID 75 (L): CA 51.300 51.300 54.923 -3.623 RESID 75 (L): CB 39.600 39.600 41.586 -1.986 RESID 75 (L): H 7.000 7.000 7.509 -0.509 RESID 76 (A): N 124.600 124.600 120.807 3.793 RESID 76 (A): HA 4.100 4.100 4.233 -0.133 RESID 76 (A): C 174.200 174.200 176.715 -2.515 RESID 76 (A): CA 49.500 49.500 51.440 -1.940 RESID 76 (A): CB 15.200 15.200 20.420 -5.220 RESID 76 (A): H 7.590 7.590 7.425 0.165 RESID 77 (Y): N 122.900 122.900 121.956 0.944 RESID 77 (Y): HA 4.430 4.430 4.317 0.113 RESID 77 (Y): C 174.100 174.100 177.107 -3.007 RESID 77 (Y): CA 54.900 54.900 59.601 -4.701 RESID 77 (Y): CB 35.900 35.900 39.573 -3.673 RESID 77 (Y): H 8.150 8.150 8.396 -0.246 RESID 78 (G): N 112.900 112.900 114.066 -1.166 RESID 78 (G): C 171.800 171.800 173.936 -2.136 RESID 78 (G): CA 43.700 43.700 44.658 -0.958 RESID 78 (G): H 8.320 8.320 7.938 0.382 RESID 79 (L): N 119.300 119.300 120.021 -0.721 RESID 79 (L): HA 3.790 3.790 4.163 -0.373 RESID 79 (L): C 174.000 174.000 176.877 -2.877 RESID 79 (L): CA 54.000 54.000 55.101 -1.101 RESID 79 (L): CB 39.900 39.900 42.545 -2.646 RESID 79 (L): H 7.120 7.120 7.690 -0.570 RESID 80 (T): N 118.500 118.500 118.949 -0.449 RESID 80 (T): HA 4.860 4.860 4.522 0.338 RESID 80 (T): C 173.300 173.300 175.423 -2.123 RESID 80 (T): CA 57.600 57.600 60.511 -2.911 RESID 80 (T): CB 71.000 71.000 70.081 0.919 RESID 80 (T): H 9.240 9.240 7.974 1.266 RESID 81 (E): N 118.000 118.000 120.634 -2.634 RESID 81 (E): HA 4.110 4.110 4.077 0.033 RESID 81 (E): C 173.900 173.900 176.371 -2.471 RESID 81 (E): CA 55.400 55.400 58.869 -3.469 RESID 81 (E): CB 26.700 26.700 29.533 -2.833 RESID 81 (E): H 9.020 9.020 8.857 0.163 RESID 82 (T): N 106.400 106.400 107.437 -1.037 RESID 82 (T): HA 3.950 3.950 2.911 1.039 RESID 82 (T): C 171.700 171.700 173.474 -1.774 RESID 82 (T): CA 56.800 56.800 58.991 -2.191 RESID 82 (T): CB 63.800 63.800 67.895 -4.095 RESID 82 (T): H 7.630 7.630 7.469 0.161 RESID 83 (S): N 121.500 121.500 118.477 3.023 RESID 83 (S): HA 5.080 5.080 4.435 0.645 RESID 83 (S): C 170.900 170.900 173.814 -2.914 RESID 83 (S): CA 59.000 59.000 59.994 -0.994 RESID 83 (S): CB 61.700 61.700 64.067 -2.367 RESID 83 (S): H 6.930 6.930 8.038 -1.108 RESID 84 (R): N 119.300 119.300 121.660 -2.360 RESID 84 (R): HA 4.870 4.870 4.763 0.107 RESID 84 (R): C 172.400 172.400 174.537 -2.137 RESID 84 (R): CA 49.300 49.300 54.310 -5.011 RESID 84 (R): CB 32.400 32.400 34.998 -2.599 RESID 84 (R): H 9.280 9.280 9.058 0.222 RESID 88 (Q): HA 4.430 4.430 4.452 -0.022 RESID 88 (Q): C 172.500 172.500 174.217 -1.717 RESID 88 (Q): CA 51.000 51.000 55.846 -4.846 RESID 88 (Q): CB 27.000 27.000 28.721 -1.721 RESID 90 (K): N 123.700 123.700 124.053 -0.353 RESID 90 (K): HA 4.450 4.450 4.983 -0.533 RESID 90 (K): C 173.500 173.500 175.707 -2.207 RESID 90 (K): CA 51.500 51.500 54.000 -2.500 RESID 90 (K): CB 31.900 31.900 34.398 -2.498 RESID 90 (K): H 8.330 8.330 8.098 0.232 RESID 91 (M): N 118.200 118.200 119.423 -1.223 RESID 91 (M): HA 4.330 4.330 4.523 -0.193 RESID 91 (M): C 174.300 174.300 175.770 -1.470 RESID 91 (M): CA 51.800 51.800 55.415 -3.615 RESID 91 (M): CB 27.200 27.200 31.442 -4.242 RESID 91 (M): H 8.620 8.620 8.470 0.150 RESID 92 (S): N 117.000 117.000 117.699 -0.699 RESID 92 (S): HA 4.610 4.610 4.743 -0.133 RESID 92 (S): C 171.300 171.300 175.288 -3.988 RESID 92 (S): CA 54.000 54.000 57.033 -3.033 RESID 92 (S): CB 63.700 63.700 66.285 -2.586 RESID 92 (S): H 6.970 6.970 8.250 -1.280 RESID 93 (K): N 121.700 121.700 120.405 1.295 RESID 93 (K): HA 3.970 3.970 4.215 -0.245 RESID 93 (K): C 175.200 175.200 177.497 -2.297 RESID 93 (K): CA 56.700 56.700 57.921 -1.221 RESID 93 (K): CB 29.100 29.100 31.731 -2.631 RESID 93 (K): H 9.260 9.260 8.834 0.426 RESID 94 (D): N 116.700 116.700 118.985 -2.285 RESID 94 (D): HA 4.360 4.360 4.615 -0.255 RESID 94 (D): C 174.300 174.300 177.106 -2.806 RESID 94 (D): CA 53.700 53.700 56.179 -2.479 RESID 94 (D): CB 37.900 37.900 41.540 -3.640 RESID 94 (D): H 8.020 8.020 7.694 0.326 RESID 95 (I): N 109.000 109.000 112.306 -3.306 RESID 95 (I): HA 4.660 4.660 4.285 0.375 RESID 95 (I): C 170.600 170.600 174.542 -3.942 RESID 95 (I): CA 57.300 57.300 60.004 -2.704 RESID 95 (I): CB 35.200 35.200 39.039 -3.839 RESID 95 (I): H 7.240 7.240 7.310 -0.070 RESID 96 (D): N 119.800 119.800 121.902 -2.102 RESID 96 (D): HA 4.180 4.180 4.387 -0.207 RESID 96 (D): C 174.900 174.900 176.457 -1.557 RESID 96 (D): CA 53.700 53.700 55.098 -1.398 RESID 96 (D): CB 39.000 39.000 39.700 -0.700 RESID 96 (D): H 6.950 6.950 8.326 -1.376 RESID 97 (G): N 118.500 118.500 113.488 5.012 RESID 97 (G): C 170.500 170.500 174.295 -3.795 RESID 97 (G): CA 42.300 42.300 44.288 -1.988 RESID 97 (G): H 9.210 9.210 8.261 0.949 RESID 98 (I): N 121.300 121.300 121.725 -0.425 RESID 98 (I): HA 4.600 4.600 2.982 1.618 RESID 98 (I): CA 58.600 58.600 62.123 -3.523 RESID 98 (I): CB 34.700 34.700 38.262 -3.562 RESID 98 (I): H 7.660 7.660 7.654 0.006 RESID 99 (R): HA 5.350 5.350 5.203 0.147 RESID 99 (R): C 172.200 172.200 174.743 -2.543 RESID 99 (R): CA 50.100 50.100 53.839 -3.739 RESID 99 (R): CB 30.500 30.500 34.286 -3.786 RESID 100 (V): N 114.900 114.900 115.578 -0.678 RESID 100 (V): HA 4.820 4.820 5.076 -0.256 RESID 100 (V): C 169.600 169.600 173.394 -3.794 RESID 100 (V): CA 55.200 55.200 59.379 -4.179 RESID 100 (V): CB 32.300 32.300 36.328 -4.028 RESID 100 (V): H 8.440 8.440 8.945 -0.505 RESID 101 (A): N 123.400 123.400 123.228 0.172 RESID 101 (A): HA 5.310 5.310 4.695 0.615 RESID 101 (A): C 174.400 174.400 175.215 -0.815 RESID 101 (A): CA 46.800 46.800 50.555 -3.755 RESID 101 (A): CB 18.800 18.800 21.247 -2.447 RESID 101 (A): H 9.040 9.040 8.889 0.151 RESID 102 (L): N 120.600 120.600 124.117 -3.517 RESID 102 (L): HA 4.570 4.570 4.981 -0.411 RESID 102 (L): CA 52.200 52.200 52.039 0.161 RESID 102 (L): CB 37.900 37.900 44.080 -6.180 RESID 102 (L): H 8.260 8.260 8.216 0.045 RESID 112 (N): HA 4.580 4.580 4.839 -0.259 RESID 112 (N): C 171.900 171.900 174.577 -2.677 RESID 112 (N): CA 50.400 50.400 53.170 -2.770 RESID 112 (N): CB 36.700 36.700 39.340 -2.640 RESID 113 (D): N 120.300 120.300 118.156 2.144 RESID 113 (D): HA 4.440 4.440 4.370 0.070 RESID 113 (D): C 173.000 173.000 174.944 -1.944 RESID 113 (D): CA 51.600 51.600 55.731 -4.131 RESID 113 (D): CB 38.100 38.100 39.651 -1.551 RESID 113 (D): H 8.040 8.040 8.830 -0.790 RESID 114 (F): N 120.100 120.100 117.662 2.438 RESID 114 (F): HA 4.610 4.610 4.588 0.022 RESID 114 (F): C 172.200 172.200 174.503 -2.303 RESID 114 (F): CA 54.900 54.900 58.448 -3.548 RESID 114 (F): CB 36.500 36.500 40.646 -4.146 RESID 114 (F): H 8.110 8.110 8.606 -0.496 N HA C CA CB H RESID 3 (E): 2.400 -0.236 -3.785 -2.783 -2.905 0.311 RESID 4 (L): -0.555 -0.213 -2.539 -2.432 -4.843 -0.350 RESID 5 (K): 0.080 0.086 -2.115 -2.240 -3.367 0.381 RESID 6 (I): -4.873 -0.515 -3.610 -3.559 -3.050 -0.454 RESID 7 (T): -1.846 0.046 -3.463 -2.260 -1.445 0.240 RESID 8 (F): 0.124 -0.391 -2.927 -1.569 -1.663 -0.037 RESID 9 (I): 0.244 -0.104 -2.685 -2.852 -3.616 0.499 RESID 10 (L): -0.536 -0.013 -1.992 -2.892 -4.581 0.089 RESID 11 (K): -2.006 -0.119 -3.653 -1.878 -3.444 0.349 RESID 12 (D): -2.441 -0.145 -2.237 -2.694 -4.096 -0.270 RESID 13 (G): 1.020 ----- -2.948 -3.474 ----- 0.060 RESID 14 (S): 2.236 -0.149 -4.701 -2.037 -3.064 0.140 RESID 15 (Q): -4.398 0.413 -2.503 -3.068 -2.359 -0.193 RESID 16 (K): -2.398 -0.228 -3.130 -3.312 -1.707 0.284 RESID 17 (T): 0.288 0.274 -2.976 -2.207 -1.811 -0.297 RESID 18 (Y): -1.399 0.124 ----- -1.771 -2.337 -0.262 RESID 19 (E): ----- ----- -1.486 -3.280 -3.212 ----- RESID 20 (V): -3.205 0.203 -2.490 -3.039 -2.228 0.210 RESID 21 (C): -0.976 -0.118 -2.606 -1.494 -3.634 0.254 RESID 22 (E): -1.285 -0.480 -2.787 -3.469 -3.207 -0.359 RESID 23 (G): -2.622 ----- -3.596 -2.580 ----- -0.183 RESID 24 (E): -2.713 -0.044 -1.874 -2.714 -2.069 -0.647 RESID 25 (T): -3.869 0.743 -2.662 -5.080 -1.323 0.706 RESID 26 (I): -3.769 -0.307 -2.762 -0.782 -4.727 -0.489 RESID 27 (L): -4.520 -0.212 -4.178 -3.745 -1.664 -1.799 RESID 28 (D): -0.183 -0.121 -1.286 -3.169 -4.021 -0.488 RESID 29 (I): 1.614 -0.151 -2.261 -3.137 -1.465 -0.068 RESID 30 (A): 0.788 -0.263 -1.794 -2.713 -1.403 -0.059 RESID 31 (Q): -0.479 -0.030 -0.506 -0.952 -3.927 0.299 RESID 32 (G): 0.474 ----- -3.700 -3.144 ----- 0.073 RESID 33 (H): -4.268 -0.102 -4.773 -3.117 -5.170 -1.107 RESID 34 (N): -2.081 -0.037 -3.102 -1.531 -2.675 -0.198 RESID 35 (L): -2.881 0.038 -1.790 -4.212 -3.245 0.456 RESID 36 (D): -3.847 -0.250 -3.819 -3.166 -3.739 0.019 RESID 37 (M): 4.460 -0.611 -3.183 -1.817 -3.002 -0.116 RESID 38 (E): 7.513 -0.133 ----- -3.181 -2.050 0.605 RESID 51 (H): ----- ----- -2.796 -2.494 -5.779 ----- RESID 53 (I): 2.058 -0.726 1.086 0.067 -5.661 0.887 RESID 54 (V): 3.880 -1.061 -2.881 1.641 -5.626 -0.287 RESID 55 (D): 2.617 0.006 ----- -4.115 0.994 0.119 RESID 56 (P): ----- -0.186 -1.352 -1.541 -2.434 ----- RESID 57 (D): -0.534 -0.085 -3.251 -2.494 -4.666 0.921 RESID 58 (Y): -1.374 -0.142 -4.529 -2.259 -0.250 -1.014 RESID 59 (Y): -1.885 -0.315 ----- -1.072 -1.665 -0.431 RESID 60 (D): -3.063 -0.066 -3.187 -2.700 -3.015 -0.254 RESID 61 (A): -0.347 -0.273 -1.796 -2.914 -3.630 -0.098 RESID 62 (L): -3.201 -0.430 ----- -1.944 -3.994 -0.806 RESID 63 (P): ----- -0.155 -2.514 -2.407 -3.865 ----- RESID 64 (E): 5.153 -0.364 ----- -1.542 -4.396 0.263 RESID 65 (P): ----- -0.348 -1.637 0.295 -3.973 ----- RESID 66 (E): 4.070 0.260 -3.225 -5.324 -2.768 0.443 RESID 67 (D): -0.553 -0.122 -3.188 -1.778 -3.124 -0.081 RESID 68 (D): -0.567 -0.304 -1.697 -1.682 -4.916 -0.106 RESID 69 (E): 5.719 -0.021 -3.443 -2.307 -4.435 -0.227 RESID 70 (N): 0.958 -0.148 -0.993 -2.171 -3.176 -0.966 RESID 71 (D): -1.067 -0.378 -1.171 -0.795 -3.353 0.335 RESID 72 (M): 0.511 0.173 0.204 -4.655 -0.663 -0.272 RESID 73 (L): 2.533 -1.004 -3.553 -1.529 -4.137 1.187 RESID 74 (D): -0.945 0.074 -2.734 -2.237 -2.579 -0.501 RESID 75 (L): -0.304 0.092 -2.392 -3.623 -1.986 -0.509 RESID 76 (A): 3.793 -0.133 -2.515 -1.940 -5.220 0.165 RESID 77 (Y): 0.944 0.113 -3.007 -4.701 -3.673 -0.246 RESID 78 (G): -1.166 ----- -2.136 -0.958 ----- 0.382 RESID 79 (L): -0.721 -0.373 -2.877 -1.101 -2.646 -0.570 RESID 80 (T): -0.449 0.338 -2.123 -2.911 0.919 1.266 RESID 81 (E): -2.634 0.033 -2.471 -3.469 -2.833 0.163 RESID 82 (T): -1.037 1.039 -1.774 -2.191 -4.095 0.161 RESID 83 (S): 3.023 0.645 -2.914 -0.994 -2.367 -1.108 RESID 84 (R): -2.360 0.107 -2.137 -5.011 -2.599 0.222 RESID 88 (Q): ----- -0.022 -1.717 -4.846 -1.721 ----- RESID 90 (K): -0.353 -0.533 -2.207 -2.500 -2.498 0.232 RESID 91 (M): -1.223 -0.193 -1.470 -3.615 -4.242 0.150 RESID 92 (S): -0.699 -0.133 -3.988 -3.033 -2.586 -1.280 RESID 93 (K): 1.295 -0.245 -2.297 -1.221 -2.631 0.426 RESID 94 (D): -2.285 -0.255 -2.806 -2.479 -3.640 0.326 RESID 95 (I): -3.306 0.375 -3.942 -2.704 -3.839 -0.070 RESID 96 (D): -2.102 -0.207 -1.557 -1.398 -0.700 -1.376 RESID 97 (G): 5.012 ----- -3.795 -1.988 ----- 0.949 RESID 98 (I): -0.425 1.618 ----- -3.523 -3.562 0.006 RESID 99 (R): ----- 0.147 -2.543 -3.739 -3.786 ----- RESID 100 (V): -0.678 -0.256 -3.794 -4.179 -4.028 -0.505 RESID 101 (A): 0.172 0.615 -0.815 -3.755 -2.447 0.151 RESID 102 (L): -3.517 -0.411 ----- 0.161 -6.180 0.045 RESID 112 (N): ----- -0.259 -2.677 -2.770 -2.640 ----- RESID 113 (D): 2.144 0.070 -1.944 -4.131 -1.551 -0.790 RESID 114 (F): 2.438 0.022 -2.303 -3.548 -4.146 -0.496 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 78 Average Difference: 0.338 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 88 Average Difference: 0.052 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 2.768 ppm Count: 79 Average Difference: 2.569 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 2.855 ppm Count: 87 Average Difference: 2.567 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 3.361 ppm Count: 82 Average Difference: 3.064 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 78 Average Difference: 0.072 +/- 0.562 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.454 -0.214 RESID 2 (E): C 173.400 173.400 176.350 -2.950 RESID 2 (E): CA 53.400 53.400 56.214 -2.814 RESID 2 (E): CB 27.000 27.000 30.264 -3.264 RESID 3 (E): N 121.200 121.200 122.174 -0.974 RESID 3 (E): HA 4.380 4.380 3.950 0.430 RESID 3 (E): C 173.000 173.000 175.041 -2.041 RESID 3 (E): CA 54.400 54.400 57.331 -2.931 RESID 3 (E): CB 27.400 27.400 29.761 -2.361 RESID 3 (E): H 8.510 8.510 8.663 -0.153 RESID 4 (L): N 122.400 122.400 124.674 -2.274 RESID 4 (L): HA 4.550 4.550 4.760 -0.210 RESID 4 (L): C 172.900 172.900 175.511 -2.611 RESID 4 (L): CA 50.400 50.400 53.157 -2.757 RESID 4 (L): CB 41.700 41.700 45.885 -4.185 RESID 4 (L): H 8.460 8.460 8.720 -0.260 RESID 5 (K): N 119.300 119.300 117.927 1.373 RESID 5 (K): HA 5.420 5.420 5.186 0.234 RESID 5 (K): C 172.400 172.400 174.397 -1.997 RESID 5 (K): CA 52.300 52.300 54.907 -2.607 RESID 5 (K): CB 33.000 33.000 36.684 -3.684 RESID 5 (K): H 8.570 8.570 8.125 0.445 RESID 6 (I): N 116.900 116.900 120.805 -3.905 RESID 6 (I): HA 4.110 4.110 4.619 -0.509 RESID 6 (I): C 169.800 169.800 173.272 -3.472 RESID 6 (I): CA 55.500 55.500 58.902 -3.402 RESID 6 (I): CB 38.000 38.000 41.533 -3.533 RESID 6 (I): H 8.160 8.160 8.887 -0.727 RESID 7 (T): N 123.000 123.000 124.122 -1.122 RESID 7 (T): HA 5.220 5.220 5.205 0.015 RESID 7 (T): C 169.900 169.900 173.379 -3.479 RESID 7 (T): CA 58.400 58.400 60.794 -2.394 RESID 7 (T): CB 68.700 68.700 70.435 -1.735 RESID 7 (T): H 8.520 8.520 8.331 0.189 RESID 8 (F): N 124.000 124.000 123.636 0.364 RESID 8 (F): HA 5.150 5.150 5.526 -0.376 RESID 8 (F): C 172.300 172.300 174.936 -2.636 RESID 8 (F): CA 53.600 53.600 55.273 -1.673 RESID 8 (F): CB 40.100 40.100 42.304 -2.204 RESID 8 (F): H 9.290 9.290 9.355 -0.065 RESID 9 (I): N 122.700 122.700 121.433 1.267 RESID 9 (I): HA 4.580 4.580 4.846 -0.266 RESID 9 (I): C 173.600 173.600 175.995 -2.395 RESID 9 (I): CA 58.200 58.200 60.632 -2.432 RESID 9 (I): CB 34.500 34.500 38.778 -4.278 RESID 9 (I): H 9.170 9.170 8.103 1.067 RESID 10 (L): N 126.700 126.700 125.967 0.733 RESID 10 (L): HA 4.320 4.320 4.508 -0.188 RESID 10 (L): C 176.500 176.500 178.621 -2.121 RESID 10 (L): CA 52.200 52.200 54.045 -1.845 RESID 10 (L): CB 37.500 37.500 42.351 -4.851 RESID 10 (L): H 9.100 9.100 8.927 0.173 RESID 11 (K): N 118.900 118.900 121.796 -2.896 RESID 11 (K): HA 3.960 3.960 3.985 -0.025 RESID 11 (K): C 174.100 174.100 177.433 -3.333 RESID 11 (K): CA 57.400 57.400 59.429 -2.030 RESID 11 (K): CB 28.900 28.900 32.400 -3.500 RESID 11 (K): H 8.520 8.520 8.995 -0.475 RESID 12 (D): N 114.400 114.400 114.340 0.060 RESID 12 (D): HA 4.520 4.520 4.587 -0.067 RESID 12 (D): C 174.500 174.500 176.992 -2.492 RESID 12 (D): CA 50.400 50.400 53.563 -3.163 RESID 12 (D): CB 37.200 37.200 39.535 -2.335 RESID 12 (D): H 7.690 7.690 7.752 -0.062 RESID 13 (G): N 109.200 109.200 107.249 1.951 RESID 13 (G): C 171.600 171.600 174.968 -3.368 RESID 13 (G): CA 42.400 42.400 45.210 -2.810 RESID 13 (G): H 8.100 8.100 7.834 0.266 RESID 14 (S): N 118.000 118.000 116.967 1.033 RESID 14 (S): HA 4.280 4.280 4.483 -0.203 RESID 14 (S): C 169.000 169.000 173.707 -4.707 RESID 14 (S): CA 56.500 56.500 59.147 -2.647 RESID 14 (S): CB 61.000 61.000 63.927 -2.927 RESID 14 (S): H 8.110 8.110 8.407 -0.297 RESID 15 (Q): N 116.300 116.300 120.177 -3.877 RESID 15 (Q): HA 5.660 5.660 5.202 0.458 RESID 15 (Q): C 173.500 173.500 176.221 -2.721 RESID 15 (Q): CA 51.700 51.700 54.942 -3.242 RESID 15 (Q): CB 29.000 29.000 31.033 -2.033 RESID 15 (Q): H 8.330 8.330 8.447 -0.117 RESID 16 (K): N 122.500 122.500 125.619 -3.119 RESID 16 (K): HA 4.330 4.330 4.671 -0.341 RESID 16 (K): C 171.300 171.300 174.564 -3.264 RESID 16 (K): CA 51.900 51.900 55.135 -3.235 RESID 16 (K): CB 34.000 34.000 36.063 -2.063 RESID 16 (K): H 8.780 8.780 8.937 -0.157 RESID 17 (T): N 120.000 120.000 120.507 -0.507 RESID 17 (T): HA 5.220 5.220 4.886 0.334 RESID 17 (T): C 170.500 170.500 173.386 -2.886 RESID 17 (T): CA 58.700 58.700 62.014 -3.314 RESID 17 (T): CB 67.900 67.900 69.794 -1.894 RESID 17 (T): H 8.160 8.160 8.540 -0.380 RESID 18 (Y): N 125.600 125.600 125.632 -0.032 RESID 18 (Y): HA 4.840 4.840 4.743 0.097 RESID 18 (Y): CA 53.000 53.000 54.868 -1.869 RESID 18 (Y): CB 39.100 39.100 41.678 -2.578 RESID 18 (Y): H 9.020 9.020 9.260 -0.240 RESID 19 (E): C 174.200 174.200 175.533 -1.333 RESID 19 (E): CA 52.900 52.900 55.899 -2.999 RESID 19 (E): CB 27.300 27.300 30.212 -2.912 RESID 20 (V): N 119.000 119.000 116.176 2.824 RESID 20 (V): HA 4.840 4.840 4.621 0.219 RESID 20 (V): C 171.200 171.200 174.288 -3.088 RESID 20 (V): CA 56.600 56.600 59.632 -3.032 RESID 20 (V): CB 32.700 32.700 35.097 -2.397 RESID 20 (V): H 9.160 9.160 8.265 0.895 RESID 21 (C): N 117.500 117.500 119.960 -2.460 RESID 21 (C): HA 4.760 4.760 4.754 0.006 RESID 21 (C): C 171.400 171.400 174.880 -3.480 RESID 21 (C): CA 54.900 54.900 56.947 -2.047 RESID 21 (C): CB 27.200 27.200 29.646 -2.446 RESID 21 (C): H 8.720 8.720 8.963 -0.243 RESID 22 (E): N 120.900 120.900 123.426 -2.526 RESID 22 (E): HA 3.410 3.410 3.920 -0.510 RESID 22 (E): C 174.300 174.300 177.434 -3.134 RESID 22 (E): CA 55.100 55.100 58.294 -3.194 RESID 22 (E): CB 26.800 26.800 30.003 -3.203 RESID 22 (E): H 8.540 8.540 8.843 -0.303 RESID 23 (G): N 112.400 112.400 115.191 -2.791 RESID 23 (G): C 171.000 171.000 174.472 -3.472 RESID 23 (G): CA 42.400 42.400 45.089 -2.689 RESID 23 (G): H 8.720 8.720 8.968 -0.248 RESID 24 (E): N 119.600 119.600 121.855 -2.255 RESID 24 (E): HA 4.330 4.330 4.376 -0.046 RESID 24 (E): C 174.400 174.400 176.253 -1.853 RESID 24 (E): CA 54.100 54.100 56.825 -2.724 RESID 24 (E): CB 28.100 28.100 30.096 -1.996 RESID 24 (E): H 7.060 7.060 7.694 -0.634 RESID 25 (T): N 113.600 113.600 118.046 -4.446 RESID 25 (T): HA 5.510 5.510 4.770 0.740 RESID 25 (T): C 173.100 173.100 175.539 -2.439 RESID 25 (T): CA 57.000 57.000 61.553 -4.553 RESID 25 (T): CB 68.700 68.700 70.428 -1.728 RESID 25 (T): H 9.080 9.080 8.480 0.600 RESID 26 (I): N 120.300 120.300 124.585 -4.285 RESID 26 (I): HA 3.630 3.630 3.854 -0.224 RESID 26 (I): C 174.700 174.700 177.736 -3.036 RESID 26 (I): CA 63.700 63.700 65.210 -1.510 RESID 26 (I): CB 33.000 33.000 37.844 -4.844 RESID 26 (I): H 7.860 7.860 8.281 -0.421 RESID 27 (L): N 117.600 117.600 119.181 -1.581 RESID 27 (L): HA 3.750 3.750 4.119 -0.369 RESID 27 (L): C 174.000 174.000 178.676 -4.676 RESID 27 (L): CA 54.900 54.900 57.818 -2.917 RESID 27 (L): CB 39.300 39.300 40.728 -1.428 RESID 27 (L): H 6.580 6.580 8.140 -1.560 RESID 28 (D): N 120.000 120.000 120.218 -0.218 RESID 28 (D): HA 4.250 4.250 4.512 -0.262 RESID 28 (D): C 177.900 177.900 179.024 -1.124 RESID 28 (D): CA 55.000 55.000 57.754 -2.753 RESID 28 (D): CB 36.900 36.900 40.844 -3.944 RESID 28 (D): H 7.880 7.880 8.441 -0.561 RESID 29 (I): N 122.100 122.100 120.892 1.208 RESID 29 (I): HA 3.740 3.740 4.000 -0.260 RESID 29 (I): C 175.700 175.700 177.760 -2.060 RESID 29 (I): CA 62.100 62.100 64.591 -2.491 RESID 29 (I): CB 36.500 36.500 37.973 -1.473 RESID 29 (I): H 8.340 8.340 8.377 -0.037 RESID 30 (A): N 124.100 124.100 123.617 0.483 RESID 30 (A): HA 3.340 3.340 3.748 -0.408 RESID 30 (A): C 177.600 177.600 179.661 -2.061 RESID 30 (A): CA 52.800 52.800 55.562 -2.762 RESID 30 (A): CB 16.800 16.800 18.028 -1.228 RESID 30 (A): H 8.430 8.430 8.277 0.153 RESID 31 (Q): N 116.000 116.000 118.051 -2.051 RESID 31 (Q): HA 4.160 4.160 4.133 0.027 RESID 31 (Q): C 178.100 178.100 179.520 -1.420 RESID 31 (Q): CA 56.700 56.700 58.531 -1.831 RESID 31 (Q): CB 25.200 25.200 28.394 -3.194 RESID 31 (Q): H 8.760 8.760 8.518 0.242 RESID 32 (G): N 108.700 108.700 106.809 1.891 RESID 32 (G): C 171.700 171.700 175.452 -3.752 RESID 32 (G): CA 43.200 43.200 46.575 -3.375 RESID 32 (G): H 8.220 8.220 8.122 0.098 RESID 33 (H): N 115.000 115.000 118.932 -3.932 RESID 33 (H): HA 4.430 4.430 4.657 -0.227 RESID 33 (H): C 169.800 169.800 174.054 -4.254 RESID 33 (H): CA 53.400 53.400 56.083 -2.683 RESID 33 (H): CB 25.500 25.500 30.322 -4.822 RESID 33 (H): H 6.980 6.980 7.883 -0.903 RESID 34 (N): N 113.700 113.700 116.990 -3.290 RESID 34 (N): HA 4.330 4.330 4.409 -0.079 RESID 34 (N): C 172.000 172.000 175.292 -3.292 RESID 34 (N): CA 52.100 52.100 53.941 -1.841 RESID 34 (N): CB 34.000 34.000 36.576 -2.576 RESID 34 (N): H 7.700 7.700 7.997 -0.297 RESID 35 (L): N 115.600 115.600 118.775 -3.175 RESID 35 (L): HA 4.250 4.250 4.173 0.077 RESID 35 (L): C 174.900 174.900 176.693 -1.793 RESID 35 (L): CA 51.300 51.300 55.900 -4.600 RESID 35 (L): CB 39.200 39.200 42.062 -2.862 RESID 35 (L): H 7.980 7.980 7.964 0.016 RESID 36 (D): N 120.100 120.100 126.870 -6.770 RESID 36 (D): HA 4.430 4.430 4.693 -0.263 RESID 36 (D): C 171.100 171.100 175.184 -4.084 RESID 36 (D): CA 51.000 51.000 54.659 -3.659 RESID 36 (D): CB 36.200 36.200 39.682 -3.482 RESID 36 (D): H 8.610 8.610 8.662 -0.052 RESID 37 (M): N 123.900 123.900 118.243 5.657 RESID 37 (M): HA 4.280 4.280 4.771 -0.491 RESID 37 (M): C 171.200 171.200 174.934 -3.734 RESID 37 (M): CA 52.800 52.800 54.688 -1.888 RESID 37 (M): CB 33.000 33.000 35.844 -2.844 RESID 37 (M): H 7.670 7.670 7.788 -0.118 RESID 38 (E): N 128.600 128.600 120.766 7.834 RESID 38 (E): HA 4.290 4.290 4.329 -0.039 RESID 38 (E): CA 53.200 53.200 58.150 -4.950 RESID 38 (E): CB 29.400 29.400 30.188 -0.788 RESID 38 (E): H 9.060 9.060 8.947 0.113 RESID 51 (H): C 170.700 170.700 174.485 -3.785 RESID 51 (H): CA 52.800 52.800 56.103 -3.303 RESID 51 (H): CB 27.700 27.700 30.045 -2.345 RESID 53 (I): N 122.200 122.200 120.663 1.537 RESID 53 (I): HA 4.010 4.010 4.782 -0.772 RESID 53 (I): C 174.400 174.400 173.634 0.766 RESID 53 (I): CA 58.700 58.700 58.899 -0.199 RESID 53 (I): CB 36.300 36.300 41.619 -5.319 RESID 53 (I): H 8.800 8.800 7.846 0.954 RESID 54 (V): N 130.200 130.200 125.959 4.241 RESID 54 (V): HA 3.870 3.870 4.724 -0.854 RESID 54 (V): C 172.500 172.500 174.901 -2.401 RESID 54 (V): CA 60.900 60.900 59.224 1.677 RESID 54 (V): CB 29.600 29.600 35.282 -5.682 RESID 54 (V): H 8.380 8.380 8.646 -0.266 RESID 55 (D): N 129.100 129.100 127.316 1.784 RESID 55 (D): HA 4.590 4.590 4.665 -0.075 RESID 55 (D): CA 50.700 50.700 53.345 -2.645 RESID 55 (D): CB 40.500 40.500 41.718 -1.218 RESID 55 (D): H 8.160 8.160 8.148 0.012 RESID 56 (P): HA 4.170 4.170 4.317 -0.147 RESID 56 (P): C 174.900 174.900 177.246 -2.346 RESID 56 (P): CA 63.000 63.000 64.559 -1.559 RESID 56 (P): CB 29.400 29.400 31.671 -2.271 RESID 57 (D): N 117.100 117.100 117.286 -0.186 RESID 57 (D): HA 4.370 4.370 4.376 -0.006 RESID 57 (D): C 174.100 174.100 177.178 -3.078 RESID 57 (D): CA 53.700 53.700 56.666 -2.966 RESID 57 (D): CB 36.800 36.800 41.083 -4.283 RESID 57 (D): H 9.110 9.110 8.608 0.502 RESID 58 (Y): N 115.800 115.800 117.255 -1.455 RESID 58 (Y): HA 4.360 4.360 4.445 -0.085 RESID 58 (Y): C 173.200 173.200 177.959 -4.759 RESID 58 (Y): CA 56.700 56.700 59.253 -2.553 RESID 58 (Y): CB 38.900 38.900 39.119 -0.219 RESID 58 (Y): H 8.190 8.190 7.806 0.384 RESID 59 (Y): N 120.100 120.100 121.869 -1.769 RESID 59 (Y): HA 3.780 3.780 4.133 -0.353 RESID 59 (Y): CA 60.100 60.100 60.506 -0.406 RESID 59 (Y): CB 36.400 36.400 38.284 -1.884 RESID 59 (Y): H 7.420 7.420 8.262 -0.842 RESID 60 (D): N 115.200 115.200 118.070 -2.870 RESID 60 (D): HA 4.360 4.360 4.488 -0.128 RESID 60 (D): C 173.100 173.100 176.277 -3.177 RESID 60 (D): CA 53.400 53.400 55.856 -2.457 RESID 60 (D): CB 37.500 37.500 40.349 -2.849 RESID 60 (D): H 8.440 8.440 8.710 -0.270 RESID 61 (A): N 120.200 120.200 120.875 -0.675 RESID 61 (A): HA 4.180 4.180 4.307 -0.127 RESID 61 (A): C 175.000 175.000 177.206 -2.206 RESID 61 (A): CA 49.300 49.300 52.298 -2.998 RESID 61 (A): CB 16.200 16.200 20.054 -3.854 RESID 61 (A): H 7.300 7.300 7.649 -0.349 RESID 62 (L): N 118.000 118.000 122.011 -4.011 RESID 62 (L): HA 4.290 4.290 4.636 -0.346 RESID 62 (L): CA 50.100 50.100 52.901 -2.801 RESID 62 (L): CB 38.700 38.700 41.822 -3.122 RESID 62 (L): H 6.680 6.680 7.646 -0.966 RESID 63 (P): HA 4.320 4.320 4.518 -0.198 RESID 63 (P): C 173.500 173.500 175.777 -2.277 RESID 63 (P): CA 59.700 59.700 62.039 -2.339 RESID 63 (P): CB 28.500 28.500 32.473 -3.973 RESID 64 (E): N 124.500 124.500 118.774 5.726 RESID 64 (E): HA 4.180 4.180 4.594 -0.414 RESID 64 (E): CA 52.500 52.500 54.195 -1.695 RESID 64 (E): CB 25.800 25.800 30.611 -4.811 RESID 64 (E): H 8.590 8.590 8.389 0.201 RESID 65 (P): HA 4.170 4.170 4.574 -0.404 RESID 65 (P): C 174.900 174.900 176.384 -1.484 RESID 65 (P): CA 63.000 63.000 62.320 0.680 RESID 65 (P): CB 28.500 28.500 33.265 -4.765 RESID 66 (E): N 123.300 123.300 119.174 4.126 RESID 66 (E): HA 4.330 4.330 4.147 0.183 RESID 66 (E): C 174.200 174.200 177.142 -2.942 RESID 66 (E): CA 52.500 52.500 56.626 -4.125 RESID 66 (E): CB 27.400 27.400 30.692 -3.292 RESID 66 (E): H 9.080 9.080 8.468 0.612 RESID 67 (D): N 120.100 120.100 121.165 -1.065 RESID 67 (D): HA 4.240 4.240 4.604 -0.364 RESID 67 (D): C 174.900 174.900 176.877 -1.977 RESID 67 (D): CA 55.400 55.400 56.217 -0.817 RESID 67 (D): CB 37.800 37.800 40.929 -3.129 RESID 67 (D): H 8.690 8.690 8.589 0.101 RESID 68 (D): N 116.800 116.800 116.611 0.189 RESID 68 (D): HA 4.240 4.240 4.557 -0.317 RESID 68 (D): C 175.500 175.500 177.327 -1.827 RESID 68 (D): CA 54.300 54.300 55.638 -1.338 RESID 68 (D): CB 36.100 36.100 41.004 -4.904 RESID 68 (D): H 8.400 8.400 8.436 -0.036 RESID 69 (E): N 123.600 123.600 119.665 3.935 RESID 69 (E): HA 4.150 4.150 4.135 0.015 RESID 69 (E): C 175.200 175.200 178.592 -3.392 RESID 69 (E): CA 56.200 56.200 58.672 -2.472 RESID 69 (E): CB 26.000 26.000 30.156 -4.156 RESID 69 (E): H 7.530 7.530 7.897 -0.367 RESID 70 (N): N 119.100 119.100 118.289 0.811 RESID 70 (N): HA 4.360 4.360 4.471 -0.111 RESID 70 (N): C 175.200 175.200 176.533 -1.333 RESID 70 (N): CA 53.700 53.700 55.463 -1.763 RESID 70 (N): CB 34.800 34.800 37.449 -2.649 RESID 70 (N): H 7.960 7.960 8.725 -0.765 RESID 71 (D): N 118.400 118.400 120.903 -2.503 RESID 71 (D): HA 4.250 4.250 4.468 -0.218 RESID 71 (D): C 176.000 176.000 177.768 -1.768 RESID 71 (D): CA 54.600 54.600 56.820 -2.220 RESID 71 (D): CB 37.500 37.500 40.910 -3.410 RESID 71 (D): H 8.250 8.250 8.325 -0.075 RESID 72 (M): N 117.300 117.300 116.703 0.597 RESID 72 (M): HA 4.370 4.370 4.149 0.221 RESID 72 (M): C 177.800 177.800 177.687 0.113 RESID 72 (M): CA 53.700 53.700 58.403 -4.703 RESID 72 (M): CB 32.400 32.400 32.535 -0.135 RESID 72 (M): H 7.240 7.240 7.530 -0.290 RESID 73 (L): N 123.000 123.000 120.297 2.703 RESID 73 (L): HA 3.760 3.760 4.354 -0.595 RESID 73 (L): C 175.700 175.700 179.764 -4.064 RESID 73 (L): CA 54.900 54.900 57.181 -2.281 RESID 73 (L): CB 38.100 38.100 41.925 -3.825 RESID 73 (L): H 8.600 8.600 7.305 1.295 RESID 74 (D): N 118.500 118.500 118.958 -0.458 RESID 74 (D): HA 4.340 4.340 4.442 -0.102 RESID 74 (D): C 174.700 174.700 177.722 -3.022 RESID 74 (D): CA 54.300 54.300 57.232 -2.932 RESID 74 (D): CB 38.200 38.200 40.705 -2.505 RESID 74 (D): H 7.250 7.250 7.846 -0.596 RESID 75 (L): N 116.300 116.300 117.361 -1.061 RESID 75 (L): HA 4.300 4.300 4.105 0.195 RESID 75 (L): C 174.500 174.500 176.738 -2.238 RESID 75 (L): CA 51.300 51.300 55.688 -4.388 RESID 75 (L): CB 39.600 39.600 41.394 -1.794 RESID 75 (L): H 7.000 7.000 7.555 -0.555 RESID 76 (A): N 124.600 124.600 119.157 5.443 RESID 76 (A): HA 4.100 4.100 4.460 -0.360 RESID 76 (A): C 174.200 174.200 176.197 -1.997 RESID 76 (A): CA 49.500 49.500 50.536 -1.036 RESID 76 (A): CB 15.200 15.200 20.792 -5.592 RESID 76 (A): H 7.590 7.590 7.407 0.183 RESID 77 (Y): N 122.900 122.900 121.828 1.072 RESID 77 (Y): HA 4.430 4.430 4.139 0.291 RESID 77 (Y): C 174.100 174.100 177.136 -3.036 RESID 77 (Y): CA 54.900 54.900 59.713 -4.813 RESID 77 (Y): CB 35.900 35.900 39.126 -3.226 RESID 77 (Y): H 8.150 8.150 8.623 -0.473 RESID 78 (G): N 112.900 112.900 113.593 -0.693 RESID 78 (G): C 171.800 171.800 173.271 -1.471 RESID 78 (G): CA 43.700 43.700 44.844 -1.144 RESID 78 (G): H 8.320 8.320 7.858 0.462 RESID 79 (L): N 119.300 119.300 118.850 0.450 RESID 79 (L): HA 3.790 3.790 4.609 -0.819 RESID 79 (L): C 174.000 174.000 176.297 -2.297 RESID 79 (L): CA 54.000 54.000 55.286 -1.286 RESID 79 (L): CB 39.900 39.900 42.947 -3.047 RESID 79 (L): H 7.120 7.120 8.025 -0.905 RESID 80 (T): N 118.500 118.500 120.164 -1.664 RESID 80 (T): HA 4.860 4.860 4.521 0.339 RESID 80 (T): C 173.300 173.300 174.827 -1.527 RESID 80 (T): CA 57.600 57.600 60.182 -2.582 RESID 80 (T): CB 71.000 71.000 70.591 0.409 RESID 80 (T): H 9.240 9.240 7.930 1.310 RESID 81 (E): N 118.000 118.000 121.039 -3.039 RESID 81 (E): HA 4.110 4.110 4.149 -0.039 RESID 81 (E): C 173.900 173.900 176.681 -2.781 RESID 81 (E): CA 55.400 55.400 58.457 -3.057 RESID 81 (E): CB 26.700 26.700 29.122 -2.422 RESID 81 (E): H 9.020 9.020 8.765 0.255 RESID 82 (T): N 106.400 106.400 106.097 0.303 RESID 82 (T): HA 3.950 3.950 2.713 1.237 RESID 82 (T): C 171.700 171.700 173.361 -1.661 RESID 82 (T): CA 56.800 56.800 59.320 -2.520 RESID 82 (T): CB 63.800 63.800 68.296 -4.496 RESID 82 (T): H 7.630 7.630 7.419 0.211 RESID 83 (S): N 121.500 121.500 118.781 2.719 RESID 83 (S): HA 5.080 5.080 4.301 0.779 RESID 83 (S): C 170.900 170.900 173.639 -2.739 RESID 83 (S): CA 59.000 59.000 59.812 -0.812 RESID 83 (S): CB 61.700 61.700 63.815 -2.115 RESID 83 (S): H 6.930 6.930 7.598 -0.668 RESID 84 (R): N 119.300 119.300 124.458 -5.158 RESID 84 (R): HA 4.870 4.870 4.826 0.044 RESID 84 (R): C 172.400 172.400 174.248 -1.848 RESID 84 (R): CA 49.300 49.300 53.308 -4.008 RESID 84 (R): CB 32.400 32.400 35.079 -2.679 RESID 84 (R): H 9.280 9.280 8.754 0.526 RESID 88 (Q): HA 4.430 4.430 4.493 -0.063 RESID 88 (Q): C 172.500 172.500 174.386 -1.886 RESID 88 (Q): CA 51.000 51.000 55.717 -4.717 RESID 88 (Q): CB 27.000 27.000 30.174 -3.174 RESID 90 (K): N 123.700 123.700 124.817 -1.117 RESID 90 (K): HA 4.450 4.450 5.048 -0.598 RESID 90 (K): C 173.500 173.500 175.399 -1.899 RESID 90 (K): CA 51.500 51.500 54.033 -2.534 RESID 90 (K): CB 31.900 31.900 34.716 -2.816 RESID 90 (K): H 8.330 8.330 8.069 0.261 RESID 91 (M): N 118.200 118.200 119.581 -1.381 RESID 91 (M): HA 4.330 4.330 4.676 -0.346 RESID 91 (M): C 174.300 174.300 176.124 -1.824 RESID 91 (M): CA 51.800 51.800 54.978 -3.178 RESID 91 (M): CB 27.200 27.200 32.040 -4.840 RESID 91 (M): H 8.620 8.620 8.417 0.203 RESID 92 (S): N 117.000 117.000 117.114 -0.114 RESID 92 (S): HA 4.610 4.610 4.748 -0.138 RESID 92 (S): C 171.300 171.300 175.408 -4.108 RESID 92 (S): CA 54.000 54.000 56.499 -2.499 RESID 92 (S): CB 63.700 63.700 66.119 -2.419 RESID 92 (S): H 6.970 6.970 8.213 -1.243 RESID 93 (K): N 121.700 121.700 120.807 0.893 RESID 93 (K): HA 3.970 3.970 4.109 -0.139 RESID 93 (K): C 175.200 175.200 177.725 -2.525 RESID 93 (K): CA 56.700 56.700 59.107 -2.407 RESID 93 (K): CB 29.100 29.100 32.118 -3.018 RESID 93 (K): H 9.260 9.260 8.876 0.384 RESID 94 (D): N 116.700 116.700 119.164 -2.464 RESID 94 (D): HA 4.360 4.360 4.540 -0.180 RESID 94 (D): C 174.300 174.300 177.328 -3.028 RESID 94 (D): CA 53.700 53.700 56.353 -2.653 RESID 94 (D): CB 37.900 37.900 41.164 -3.264 RESID 94 (D): H 8.020 8.020 7.711 0.309 RESID 95 (I): N 109.000 109.000 111.591 -2.591 RESID 95 (I): HA 4.660 4.660 4.540 0.120 RESID 95 (I): C 170.600 170.600 174.776 -4.176 RESID 95 (I): CA 57.300 57.300 60.117 -2.817 RESID 95 (I): CB 35.200 35.200 39.520 -4.320 RESID 95 (I): H 7.240 7.240 7.545 -0.305 RESID 96 (D): N 119.800 119.800 122.346 -2.546 RESID 96 (D): HA 4.180 4.180 4.445 -0.265 RESID 96 (D): C 174.900 174.900 176.695 -1.795 RESID 96 (D): CA 53.700 53.700 55.408 -1.708 RESID 96 (D): CB 39.000 39.000 39.236 -0.236 RESID 96 (D): H 6.950 6.950 7.880 -0.930 RESID 97 (G): N 118.500 118.500 111.942 6.558 RESID 97 (G): C 170.500 170.500 174.030 -3.530 RESID 97 (G): CA 42.300 42.300 44.316 -2.016 RESID 97 (G): H 9.210 9.210 8.279 0.931 RESID 98 (I): N 121.300 121.300 121.857 -0.557 RESID 98 (I): HA 4.600 4.600 2.384 2.216 RESID 98 (I): CA 58.600 58.600 61.764 -3.163 RESID 98 (I): CB 34.700 34.700 38.337 -3.637 RESID 98 (I): H 7.660 7.660 8.123 -0.463 RESID 99 (R): HA 5.350 5.350 5.194 0.156 RESID 99 (R): C 172.200 172.200 175.119 -2.919 RESID 99 (R): CA 50.100 50.100 54.098 -3.998 RESID 99 (R): CB 30.500 30.500 33.520 -3.020 RESID 100 (V): N 114.900 114.900 115.992 -1.092 RESID 100 (V): HA 4.820 4.820 5.071 -0.251 RESID 100 (V): C 169.600 169.600 173.457 -3.857 RESID 100 (V): CA 55.200 55.200 59.529 -4.329 RESID 100 (V): CB 32.300 32.300 36.318 -4.018 RESID 100 (V): H 8.440 8.440 8.919 -0.479 RESID 101 (A): N 123.400 123.400 122.910 0.490 RESID 101 (A): HA 5.310 5.310 4.736 0.574 RESID 101 (A): C 174.400 174.400 175.394 -0.994 RESID 101 (A): CA 46.800 46.800 50.675 -3.875 RESID 101 (A): CB 18.800 18.800 21.030 -2.230 RESID 101 (A): H 9.040 9.040 8.784 0.256 RESID 102 (L): N 120.600 120.600 123.125 -2.525 RESID 102 (L): HA 4.570 4.570 4.965 -0.395 RESID 102 (L): CA 52.200 52.200 51.940 0.260 RESID 102 (L): CB 37.900 37.900 45.915 -8.015 RESID 102 (L): H 8.260 8.260 7.972 0.288 RESID 112 (N): HA 4.580 4.580 4.372 0.208 RESID 112 (N): C 171.900 171.900 173.983 -2.083 RESID 112 (N): CA 50.400 50.400 54.275 -3.875 RESID 112 (N): CB 36.700 36.700 38.556 -1.856 RESID 113 (D): N 120.300 120.300 117.613 2.687 RESID 113 (D): HA 4.440 4.440 4.540 -0.100 RESID 113 (D): C 173.000 173.000 175.176 -2.176 RESID 113 (D): CA 51.600 51.600 54.927 -3.327 RESID 113 (D): CB 38.100 38.100 40.974 -2.873 RESID 113 (D): H 8.040 8.040 8.012 0.028 RESID 114 (F): N 120.100 120.100 123.129 -3.029 RESID 114 (F): HA 4.610 4.610 4.845 -0.235 RESID 114 (F): C 172.200 172.200 174.363 -2.163 RESID 114 (F): CA 54.900 54.900 58.136 -3.236 RESID 114 (F): CB 36.500 36.500 41.723 -5.223 RESID 114 (F): H 8.110 8.110 8.576 -0.466 N HA C CA CB H RESID 3 (E): -0.974 0.430 -2.041 -2.931 -2.361 -0.153 RESID 4 (L): -2.274 -0.210 -2.611 -2.757 -4.185 -0.260 RESID 5 (K): 1.373 0.234 -1.997 -2.607 -3.684 0.445 RESID 6 (I): -3.905 -0.509 -3.472 -3.402 -3.533 -0.727 RESID 7 (T): -1.122 0.015 -3.479 -2.394 -1.735 0.189 RESID 8 (F): 0.364 -0.376 -2.636 -1.673 -2.204 -0.065 RESID 9 (I): 1.267 -0.266 -2.395 -2.432 -4.278 1.067 RESID 10 (L): 0.733 -0.188 -2.121 -1.845 -4.851 0.173 RESID 11 (K): -2.896 -0.025 -3.333 -2.030 -3.500 -0.475 RESID 12 (D): 0.060 -0.067 -2.492 -3.163 -2.335 -0.062 RESID 13 (G): 1.951 ----- -3.368 -2.810 ----- 0.266 RESID 14 (S): 1.033 -0.203 -4.707 -2.647 -2.927 -0.297 RESID 15 (Q): -3.877 0.458 -2.721 -3.242 -2.033 -0.117 RESID 16 (K): -3.119 -0.341 -3.264 -3.235 -2.063 -0.157 RESID 17 (T): -0.507 0.334 -2.886 -3.314 -1.894 -0.380 RESID 18 (Y): -0.032 0.097 ----- -1.869 -2.578 -0.240 RESID 19 (E): ----- ----- -1.333 -2.999 -2.912 ----- RESID 20 (V): 2.824 0.219 -3.088 -3.032 -2.397 0.895 RESID 21 (C): -2.460 0.006 -3.480 -2.047 -2.446 -0.243 RESID 22 (E): -2.526 -0.510 -3.134 -3.194 -3.203 -0.303 RESID 23 (G): -2.791 ----- -3.472 -2.689 ----- -0.248 RESID 24 (E): -2.255 -0.046 -1.853 -2.724 -1.996 -0.634 RESID 25 (T): -4.446 0.740 -2.439 -4.553 -1.728 0.600 RESID 26 (I): -4.285 -0.224 -3.036 -1.510 -4.844 -0.421 RESID 27 (L): -1.581 -0.369 -4.676 -2.917 -1.428 -1.560 RESID 28 (D): -0.218 -0.262 -1.124 -2.753 -3.944 -0.561 RESID 29 (I): 1.208 -0.260 -2.060 -2.491 -1.473 -0.037 RESID 30 (A): 0.483 -0.408 -2.061 -2.762 -1.228 0.153 RESID 31 (Q): -2.051 0.027 -1.420 -1.831 -3.194 0.242 RESID 32 (G): 1.891 ----- -3.752 -3.375 ----- 0.098 RESID 33 (H): -3.932 -0.227 -4.254 -2.683 -4.822 -0.903 RESID 34 (N): -3.290 -0.079 -3.292 -1.841 -2.576 -0.297 RESID 35 (L): -3.175 0.077 -1.793 -4.600 -2.862 0.016 RESID 36 (D): -6.770 -0.263 -4.084 -3.659 -3.482 -0.052 RESID 37 (M): 5.657 -0.491 -3.734 -1.888 -2.844 -0.118 RESID 38 (E): 7.834 -0.039 ----- -4.950 -0.788 0.113 RESID 51 (H): ----- ----- -3.785 -3.303 -2.345 ----- RESID 53 (I): 1.537 -0.772 0.766 -0.199 -5.319 0.954 RESID 54 (V): 4.241 -0.854 -2.401 1.677 -5.682 -0.266 RESID 55 (D): 1.784 -0.075 ----- -2.645 -1.218 0.012 RESID 56 (P): ----- -0.147 -2.346 -1.559 -2.271 ----- RESID 57 (D): -0.186 -0.006 -3.078 -2.966 -4.283 0.502 RESID 58 (Y): -1.455 -0.085 -4.759 -2.553 -0.219 0.384 RESID 59 (Y): -1.769 -0.353 ----- -0.406 -1.884 -0.842 RESID 60 (D): -2.870 -0.128 -3.177 -2.457 -2.849 -0.270 RESID 61 (A): -0.675 -0.127 -2.206 -2.998 -3.854 -0.349 RESID 62 (L): -4.011 -0.346 ----- -2.801 -3.122 -0.966 RESID 63 (P): ----- -0.198 -2.277 -2.339 -3.973 ----- RESID 64 (E): 5.726 -0.414 ----- -1.695 -4.811 0.201 RESID 65 (P): ----- -0.404 -1.484 0.680 -4.765 ----- RESID 66 (E): 4.126 0.183 -2.942 -4.125 -3.292 0.612 RESID 67 (D): -1.065 -0.364 -1.977 -0.817 -3.129 0.101 RESID 68 (D): 0.189 -0.317 -1.827 -1.338 -4.904 -0.036 RESID 69 (E): 3.935 0.015 -3.392 -2.472 -4.156 -0.367 RESID 70 (N): 0.811 -0.111 -1.333 -1.763 -2.649 -0.765 RESID 71 (D): -2.503 -0.218 -1.768 -2.220 -3.410 -0.075 RESID 72 (M): 0.597 0.221 0.113 -4.703 -0.135 -0.290 RESID 73 (L): 2.703 -0.595 -4.064 -2.281 -3.825 1.295 RESID 74 (D): -0.458 -0.102 -3.022 -2.932 -2.505 -0.596 RESID 75 (L): -1.061 0.195 -2.238 -4.388 -1.794 -0.555 RESID 76 (A): 5.443 -0.360 -1.997 -1.036 -5.592 0.183 RESID 77 (Y): 1.072 0.291 -3.036 -4.813 -3.226 -0.473 RESID 78 (G): -0.693 ----- -1.471 -1.144 ----- 0.462 RESID 79 (L): 0.450 -0.819 -2.297 -1.286 -3.047 -0.905 RESID 80 (T): -1.664 0.339 -1.527 -2.582 0.409 1.310 RESID 81 (E): -3.039 -0.039 -2.781 -3.057 -2.422 0.255 RESID 82 (T): 0.303 1.237 -1.661 -2.520 -4.496 0.211 RESID 83 (S): 2.719 0.779 -2.739 -0.812 -2.115 -0.668 RESID 84 (R): -5.158 0.044 -1.848 -4.008 -2.679 0.526 RESID 88 (Q): ----- -0.063 -1.886 -4.717 -3.174 ----- RESID 90 (K): -1.117 -0.598 -1.899 -2.534 -2.816 0.261 RESID 91 (M): -1.381 -0.346 -1.824 -3.178 -4.840 0.203 RESID 92 (S): -0.114 -0.138 -4.108 -2.499 -2.419 -1.243 RESID 93 (K): 0.893 -0.139 -2.525 -2.407 -3.018 0.384 RESID 94 (D): -2.464 -0.180 -3.028 -2.653 -3.264 0.309 RESID 95 (I): -2.591 0.120 -4.176 -2.817 -4.320 -0.305 RESID 96 (D): -2.546 -0.265 -1.795 -1.708 -0.236 -0.930 RESID 97 (G): 6.558 ----- -3.530 -2.016 ----- 0.931 RESID 98 (I): -0.557 2.216 ----- -3.163 -3.637 -0.463 RESID 99 (R): ----- 0.156 -2.919 -3.998 -3.020 ----- RESID 100 (V): -1.092 -0.251 -3.857 -4.329 -4.018 -0.479 RESID 101 (A): 0.490 0.574 -0.994 -3.875 -2.230 0.256 RESID 102 (L): -2.525 -0.395 ----- 0.260 -8.015 0.288 RESID 112 (N): ----- 0.208 -2.083 -3.875 -1.856 ----- RESID 113 (D): 2.687 -0.100 -2.176 -3.327 -2.873 0.028 RESID 114 (F): -3.029 -0.235 -2.163 -3.236 -5.223 -0.466 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 78 Average Difference: 0.379 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 88 Average Difference: 0.055 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 2.799 ppm Count: 79 Average Difference: 2.609 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 2.852 ppm Count: 87 Average Difference: 2.593 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 3.351 ppm Count: 82 Average Difference: 3.050 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 78 Average Difference: 0.073 +/- 0.548 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.588 -0.348 RESID 2 (E): C 173.400 173.400 175.205 -1.805 RESID 2 (E): CA 53.400 53.400 56.151 -2.751 RESID 2 (E): CB 27.000 27.000 31.757 -4.757 RESID 3 (E): N 121.200 121.200 121.409 -0.209 RESID 3 (E): HA 4.380 4.380 4.829 -0.449 RESID 3 (E): C 173.000 173.000 174.227 -1.227 RESID 3 (E): CA 54.400 54.400 55.601 -1.201 RESID 3 (E): CB 27.400 27.400 31.447 -4.047 RESID 3 (E): H 8.510 8.510 8.515 -0.005 RESID 4 (L): N 122.400 122.400 121.216 1.184 RESID 4 (L): HA 4.550 4.550 4.841 -0.291 RESID 4 (L): C 172.900 172.900 174.633 -1.733 RESID 4 (L): CA 50.400 50.400 54.562 -4.162 RESID 4 (L): CB 41.700 41.700 45.980 -4.280 RESID 4 (L): H 8.460 8.460 8.626 -0.166 RESID 5 (K): N 119.300 119.300 119.681 -0.381 RESID 5 (K): HA 5.420 5.420 5.328 0.092 RESID 5 (K): C 172.400 172.400 174.351 -1.951 RESID 5 (K): CA 52.300 52.300 55.026 -2.726 RESID 5 (K): CB 33.000 33.000 36.328 -3.328 RESID 5 (K): H 8.570 8.570 8.232 0.338 RESID 6 (I): N 116.900 116.900 122.196 -5.296 RESID 6 (I): HA 4.110 4.110 4.624 -0.514 RESID 6 (I): C 169.800 169.800 173.320 -3.520 RESID 6 (I): CA 55.500 55.500 59.245 -3.745 RESID 6 (I): CB 38.000 38.000 41.461 -3.461 RESID 6 (I): H 8.160 8.160 8.964 -0.804 RESID 7 (T): N 123.000 123.000 124.738 -1.738 RESID 7 (T): HA 5.220 5.220 5.147 0.073 RESID 7 (T): C 169.900 169.900 173.459 -3.559 RESID 7 (T): CA 58.400 58.400 60.959 -2.559 RESID 7 (T): CB 68.700 68.700 70.082 -1.382 RESID 7 (T): H 8.520 8.520 8.231 0.289 RESID 8 (F): N 124.000 124.000 122.915 1.085 RESID 8 (F): HA 5.150 5.150 5.566 -0.416 RESID 8 (F): C 172.300 172.300 174.878 -2.578 RESID 8 (F): CA 53.600 53.600 55.383 -1.784 RESID 8 (F): CB 40.100 40.100 42.508 -2.408 RESID 8 (F): H 9.290 9.290 9.319 -0.029 RESID 9 (I): N 122.700 122.700 121.722 0.978 RESID 9 (I): HA 4.580 4.580 4.916 -0.336 RESID 9 (I): C 173.600 173.600 176.130 -2.530 RESID 9 (I): CA 58.200 58.200 60.540 -2.340 RESID 9 (I): CB 34.500 34.500 38.611 -4.111 RESID 9 (I): H 9.170 9.170 8.235 0.935 RESID 10 (L): N 126.700 126.700 126.228 0.472 RESID 10 (L): HA 4.320 4.320 4.431 -0.111 RESID 10 (L): C 176.500 176.500 178.766 -2.266 RESID 10 (L): CA 52.200 52.200 54.787 -2.587 RESID 10 (L): CB 37.500 37.500 42.254 -4.754 RESID 10 (L): H 9.100 9.100 8.939 0.161 RESID 11 (K): N 118.900 118.900 122.059 -3.159 RESID 11 (K): HA 3.960 3.960 3.994 -0.034 RESID 11 (K): C 174.100 174.100 178.057 -3.957 RESID 11 (K): CA 57.400 57.400 59.499 -2.099 RESID 11 (K): CB 28.900 28.900 32.316 -3.416 RESID 11 (K): H 8.520 8.520 8.572 -0.052 RESID 12 (D): N 114.400 114.400 116.003 -1.603 RESID 12 (D): HA 4.520 4.520 4.580 -0.060 RESID 12 (D): C 174.500 174.500 176.840 -2.340 RESID 12 (D): CA 50.400 50.400 53.790 -3.390 RESID 12 (D): CB 37.200 37.200 40.767 -3.567 RESID 12 (D): H 7.690 7.690 8.178 -0.488 RESID 13 (G): N 109.200 109.200 107.816 1.384 RESID 13 (G): C 171.600 171.600 174.326 -2.726 RESID 13 (G): CA 42.400 42.400 46.092 -3.692 RESID 13 (G): H 8.100 8.100 8.010 0.090 RESID 14 (S): N 118.000 118.000 115.983 2.017 RESID 14 (S): HA 4.280 4.280 4.459 -0.179 RESID 14 (S): C 169.000 169.000 173.930 -4.930 RESID 14 (S): CA 56.500 56.500 58.110 -1.610 RESID 14 (S): CB 61.000 61.000 64.036 -3.036 RESID 14 (S): H 8.110 8.110 7.992 0.118 RESID 15 (Q): N 116.300 116.300 120.546 -4.246 RESID 15 (Q): HA 5.660 5.660 5.246 0.414 RESID 15 (Q): C 173.500 173.500 176.163 -2.663 RESID 15 (Q): CA 51.700 51.700 54.996 -3.296 RESID 15 (Q): CB 29.000 29.000 31.138 -2.138 RESID 15 (Q): H 8.330 8.330 8.503 -0.173 RESID 16 (K): N 122.500 122.500 125.202 -2.702 RESID 16 (K): HA 4.330 4.330 4.588 -0.258 RESID 16 (K): C 171.300 171.300 174.445 -3.145 RESID 16 (K): CA 51.900 51.900 55.038 -3.138 RESID 16 (K): CB 34.000 34.000 35.691 -1.691 RESID 16 (K): H 8.780 8.780 8.659 0.121 RESID 17 (T): N 120.000 120.000 118.756 1.244 RESID 17 (T): HA 5.220 5.220 4.967 0.253 RESID 17 (T): C 170.500 170.500 173.413 -2.913 RESID 17 (T): CA 58.700 58.700 60.626 -1.926 RESID 17 (T): CB 67.900 67.900 70.076 -2.176 RESID 17 (T): H 8.160 8.160 8.411 -0.251 RESID 18 (Y): N 125.600 125.600 126.961 -1.361 RESID 18 (Y): HA 4.840 4.840 4.787 0.053 RESID 18 (Y): CA 53.000 53.000 54.981 -1.981 RESID 18 (Y): CB 39.100 39.100 41.860 -2.760 RESID 18 (Y): H 9.020 9.020 9.301 -0.281 RESID 19 (E): C 174.200 174.200 175.853 -1.653 RESID 19 (E): CA 52.900 52.900 56.531 -3.631 RESID 19 (E): CB 27.300 27.300 30.668 -3.368 RESID 20 (V): N 119.000 119.000 118.298 0.702 RESID 20 (V): HA 4.840 4.840 4.736 0.104 RESID 20 (V): C 171.200 171.200 174.034 -2.834 RESID 20 (V): CA 56.600 56.600 59.931 -3.331 RESID 20 (V): CB 32.700 32.700 34.557 -1.857 RESID 20 (V): H 9.160 9.160 8.693 0.467 RESID 21 (C): N 117.500 117.500 117.686 -0.186 RESID 21 (C): HA 4.760 4.760 4.866 -0.106 RESID 21 (C): C 171.400 171.400 174.289 -2.889 RESID 21 (C): CA 54.900 54.900 57.123 -2.223 RESID 21 (C): CB 27.200 27.200 31.328 -4.128 RESID 21 (C): H 8.720 8.720 8.373 0.347 RESID 22 (E): N 120.900 120.900 120.731 0.169 RESID 22 (E): HA 3.410 3.410 3.991 -0.581 RESID 22 (E): C 174.300 174.300 177.430 -3.130 RESID 22 (E): CA 55.100 55.100 58.047 -2.947 RESID 22 (E): CB 26.800 26.800 29.887 -3.087 RESID 22 (E): H 8.540 8.540 8.689 -0.149 RESID 23 (G): N 112.400 112.400 115.180 -2.780 RESID 23 (G): C 171.000 171.000 174.505 -3.505 RESID 23 (G): CA 42.400 42.400 45.071 -2.671 RESID 23 (G): H 8.720 8.720 9.010 -0.290 RESID 24 (E): N 119.600 119.600 121.400 -1.800 RESID 24 (E): HA 4.330 4.330 4.358 -0.028 RESID 24 (E): C 174.400 174.400 176.177 -1.777 RESID 24 (E): CA 54.100 54.100 56.240 -2.140 RESID 24 (E): CB 28.100 28.100 29.907 -1.807 RESID 24 (E): H 7.060 7.060 7.694 -0.634 RESID 25 (T): N 113.600 113.600 118.688 -5.088 RESID 25 (T): HA 5.510 5.510 4.760 0.750 RESID 25 (T): C 173.100 173.100 175.714 -2.614 RESID 25 (T): CA 57.000 57.000 61.394 -4.394 RESID 25 (T): CB 68.700 68.700 70.896 -2.196 RESID 25 (T): H 9.080 9.080 8.548 0.532 RESID 26 (I): N 120.300 120.300 124.183 -3.883 RESID 26 (I): HA 3.630 3.630 3.938 -0.308 RESID 26 (I): C 174.700 174.700 177.920 -3.220 RESID 26 (I): CA 63.700 63.700 62.999 0.701 RESID 26 (I): CB 33.000 33.000 36.573 -3.573 RESID 26 (I): H 7.860 7.860 8.144 -0.284 RESID 27 (L): N 117.600 117.600 121.939 -4.339 RESID 27 (L): HA 3.750 3.750 3.951 -0.201 RESID 27 (L): C 174.000 174.000 178.342 -4.342 RESID 27 (L): CA 54.900 54.900 58.920 -4.020 RESID 27 (L): CB 39.300 39.300 41.572 -2.272 RESID 27 (L): H 6.580 6.580 8.291 -1.711 RESID 28 (D): N 120.000 120.000 118.388 1.612 RESID 28 (D): HA 4.250 4.250 4.484 -0.234 RESID 28 (D): C 177.900 177.900 178.956 -1.056 RESID 28 (D): CA 55.000 55.000 57.599 -2.599 RESID 28 (D): CB 36.900 36.900 40.596 -3.696 RESID 28 (D): H 7.880 7.880 8.472 -0.592 RESID 29 (I): N 122.100 122.100 121.189 0.911 RESID 29 (I): HA 3.740 3.740 3.952 -0.212 RESID 29 (I): C 175.700 175.700 177.756 -2.056 RESID 29 (I): CA 62.100 62.100 64.644 -2.544 RESID 29 (I): CB 36.500 36.500 37.970 -1.470 RESID 29 (I): H 8.340 8.340 8.479 -0.139 RESID 30 (A): N 124.100 124.100 123.327 0.773 RESID 30 (A): HA 3.340 3.340 3.700 -0.360 RESID 30 (A): C 177.600 177.600 179.605 -2.005 RESID 30 (A): CA 52.800 52.800 55.536 -2.736 RESID 30 (A): CB 16.800 16.800 18.092 -1.292 RESID 30 (A): H 8.430 8.430 8.539 -0.109 RESID 31 (Q): N 116.000 116.000 115.599 0.401 RESID 31 (Q): HA 4.160 4.160 4.188 -0.028 RESID 31 (Q): C 178.100 178.100 178.062 0.038 RESID 31 (Q): CA 56.700 56.700 57.634 -0.934 RESID 31 (Q): CB 25.200 25.200 29.040 -3.840 RESID 31 (Q): H 8.760 8.760 8.538 0.222 RESID 32 (G): N 108.700 108.700 106.610 2.090 RESID 32 (G): C 171.700 171.700 175.210 -3.510 RESID 32 (G): CA 43.200 43.200 45.987 -2.787 RESID 32 (G): H 8.220 8.220 7.725 0.495 RESID 33 (H): N 115.000 115.000 119.058 -4.058 RESID 33 (H): HA 4.430 4.430 4.539 -0.109 RESID 33 (H): C 169.800 169.800 174.689 -4.889 RESID 33 (H): CA 53.400 53.400 56.455 -3.055 RESID 33 (H): CB 25.500 25.500 30.680 -5.180 RESID 33 (H): H 6.980 6.980 7.993 -1.013 RESID 34 (N): N 113.700 113.700 115.004 -1.304 RESID 34 (N): HA 4.330 4.330 4.310 0.020 RESID 34 (N): C 172.000 172.000 174.828 -2.828 RESID 34 (N): CA 52.100 52.100 53.737 -1.637 RESID 34 (N): CB 34.000 34.000 36.525 -2.525 RESID 34 (N): H 7.700 7.700 8.174 -0.474 RESID 35 (L): N 115.600 115.600 118.366 -2.766 RESID 35 (L): HA 4.250 4.250 4.183 0.067 RESID 35 (L): C 174.900 174.900 177.244 -2.344 RESID 35 (L): CA 51.300 51.300 55.403 -4.103 RESID 35 (L): CB 39.200 39.200 42.549 -3.349 RESID 35 (L): H 7.980 7.980 7.709 0.271 RESID 36 (D): N 120.100 120.100 123.563 -3.463 RESID 36 (D): HA 4.430 4.430 4.562 -0.132 RESID 36 (D): C 171.100 171.100 174.912 -3.812 RESID 36 (D): CA 51.000 51.000 54.910 -3.910 RESID 36 (D): CB 36.200 36.200 40.251 -4.051 RESID 36 (D): H 8.610 8.610 8.663 -0.053 RESID 37 (M): N 123.900 123.900 119.570 4.330 RESID 37 (M): HA 4.280 4.280 4.856 -0.576 RESID 37 (M): C 171.200 171.200 174.100 -2.900 RESID 37 (M): CA 52.800 52.800 55.151 -2.351 RESID 37 (M): CB 33.000 33.000 36.053 -3.053 RESID 37 (M): H 7.670 7.670 7.713 -0.043 RESID 38 (E): N 128.600 128.600 120.802 7.798 RESID 38 (E): HA 4.290 4.290 4.800 -0.510 RESID 38 (E): CA 53.200 53.200 55.302 -2.102 RESID 38 (E): CB 29.400 29.400 33.527 -4.127 RESID 38 (E): H 9.060 9.060 8.619 0.441 RESID 51 (H): C 170.700 170.700 173.871 -3.171 RESID 51 (H): CA 52.800 52.800 54.294 -1.494 RESID 51 (H): CB 27.700 27.700 28.251 -0.551 RESID 53 (I): N 122.200 122.200 121.221 0.979 RESID 53 (I): HA 4.010 4.010 4.909 -0.899 RESID 53 (I): C 174.400 174.400 173.776 0.624 RESID 53 (I): CA 58.700 58.700 58.353 0.347 RESID 53 (I): CB 36.300 36.300 41.637 -5.337 RESID 53 (I): H 8.800 8.800 8.571 0.229 RESID 54 (V): N 130.200 130.200 126.317 3.883 RESID 54 (V): HA 3.870 3.870 4.709 -0.839 RESID 54 (V): C 172.500 172.500 174.880 -2.380 RESID 54 (V): CA 60.900 60.900 59.395 1.505 RESID 54 (V): CB 29.600 29.600 35.257 -5.657 RESID 54 (V): H 8.380 8.380 8.759 -0.379 RESID 55 (D): N 129.100 129.100 127.677 1.423 RESID 55 (D): HA 4.590 4.590 4.666 -0.076 RESID 55 (D): CA 50.700 50.700 53.385 -2.685 RESID 55 (D): CB 40.500 40.500 41.718 -1.218 RESID 55 (D): H 8.160 8.160 8.127 0.033 RESID 56 (P): HA 4.170 4.170 4.327 -0.157 RESID 56 (P): C 174.900 174.900 177.232 -2.332 RESID 56 (P): CA 63.000 63.000 64.622 -1.622 RESID 56 (P): CB 29.400 29.400 31.694 -2.294 RESID 57 (D): N 117.100 117.100 117.018 0.082 RESID 57 (D): HA 4.370 4.370 4.347 0.023 RESID 57 (D): C 174.100 174.100 177.108 -3.008 RESID 57 (D): CA 53.700 53.700 56.572 -2.872 RESID 57 (D): CB 36.800 36.800 41.018 -4.218 RESID 57 (D): H 9.110 9.110 8.566 0.544 RESID 58 (Y): N 115.800 115.800 117.245 -1.445 RESID 58 (Y): HA 4.360 4.360 4.471 -0.111 RESID 58 (Y): C 173.200 173.200 177.960 -4.760 RESID 58 (Y): CA 56.700 56.700 59.133 -2.433 RESID 58 (Y): CB 38.900 38.900 39.218 -0.318 RESID 58 (Y): H 8.190 8.190 7.762 0.428 RESID 59 (Y): N 120.100 120.100 121.915 -1.815 RESID 59 (Y): HA 3.780 3.780 4.155 -0.375 RESID 59 (Y): CA 60.100 60.100 60.038 0.062 RESID 59 (Y): CB 36.400 36.400 38.234 -1.834 RESID 59 (Y): H 7.420 7.420 8.276 -0.856 RESID 60 (D): N 115.200 115.200 118.848 -3.648 RESID 60 (D): HA 4.360 4.360 4.431 -0.071 RESID 60 (D): C 173.100 173.100 176.433 -3.333 RESID 60 (D): CA 53.400 53.400 55.929 -2.529 RESID 60 (D): CB 37.500 37.500 40.386 -2.886 RESID 60 (D): H 8.440 8.440 8.653 -0.213 RESID 61 (A): N 120.200 120.200 120.707 -0.507 RESID 61 (A): HA 4.180 4.180 4.445 -0.265 RESID 61 (A): C 175.000 175.000 177.437 -2.437 RESID 61 (A): CA 49.300 49.300 52.024 -2.724 RESID 61 (A): CB 16.200 16.200 20.009 -3.809 RESID 61 (A): H 7.300 7.300 7.425 -0.125 RESID 62 (L): N 118.000 118.000 121.059 -3.059 RESID 62 (L): HA 4.290 4.290 4.614 -0.324 RESID 62 (L): CA 50.100 50.100 52.227 -2.127 RESID 62 (L): CB 38.700 38.700 41.989 -3.289 RESID 62 (L): H 6.680 6.680 7.505 -0.825 RESID 63 (P): HA 4.320 4.320 4.477 -0.157 RESID 63 (P): C 173.500 173.500 175.684 -2.184 RESID 63 (P): CA 59.700 59.700 62.043 -2.343 RESID 63 (P): CB 28.500 28.500 32.504 -4.004 RESID 64 (E): N 124.500 124.500 118.318 6.182 RESID 64 (E): HA 4.180 4.180 4.574 -0.394 RESID 64 (E): CA 52.500 52.500 54.351 -1.851 RESID 64 (E): CB 25.800 25.800 30.672 -4.872 RESID 64 (E): H 8.590 8.590 8.385 0.205 RESID 65 (P): HA 4.170 4.170 4.590 -0.420 RESID 65 (P): C 174.900 174.900 176.429 -1.529 RESID 65 (P): CA 63.000 63.000 62.349 0.651 RESID 65 (P): CB 28.500 28.500 33.238 -4.738 RESID 66 (E): N 123.300 123.300 119.479 3.821 RESID 66 (E): HA 4.330 4.330 4.117 0.213 RESID 66 (E): C 174.200 174.200 177.234 -3.034 RESID 66 (E): CA 52.500 52.500 56.922 -4.422 RESID 66 (E): CB 27.400 27.400 30.480 -3.080 RESID 66 (E): H 9.080 9.080 8.490 0.590 RESID 67 (D): N 120.100 120.100 122.136 -2.036 RESID 67 (D): HA 4.240 4.240 4.600 -0.360 RESID 67 (D): C 174.900 174.900 176.939 -2.039 RESID 67 (D): CA 55.400 55.400 56.277 -0.877 RESID 67 (D): CB 37.800 37.800 40.873 -3.072 RESID 67 (D): H 8.690 8.690 8.621 0.069 RESID 68 (D): N 116.800 116.800 116.509 0.291 RESID 68 (D): HA 4.240 4.240 4.519 -0.279 RESID 68 (D): C 175.500 175.500 177.463 -1.963 RESID 68 (D): CA 54.300 54.300 56.064 -1.764 RESID 68 (D): CB 36.100 36.100 41.081 -4.981 RESID 68 (D): H 8.400 8.400 8.295 0.105 RESID 69 (E): N 123.600 123.600 119.087 4.513 RESID 69 (E): HA 4.150 4.150 4.199 -0.049 RESID 69 (E): C 175.200 175.200 178.720 -3.520 RESID 69 (E): CA 56.200 56.200 58.372 -2.172 RESID 69 (E): CB 26.000 26.000 30.248 -4.248 RESID 69 (E): H 7.530 7.530 7.827 -0.297 RESID 70 (N): N 119.100 119.100 118.329 0.771 RESID 70 (N): HA 4.360 4.360 4.473 -0.113 RESID 70 (N): C 175.200 175.200 176.648 -1.448 RESID 70 (N): CA 53.700 53.700 55.778 -2.078 RESID 70 (N): CB 34.800 34.800 37.616 -2.816 RESID 70 (N): H 7.960 7.960 8.629 -0.669 RESID 71 (D): N 118.400 118.400 120.295 -1.895 RESID 71 (D): HA 4.250 4.250 4.506 -0.256 RESID 71 (D): C 176.000 176.000 177.584 -1.584 RESID 71 (D): CA 54.600 54.600 57.167 -2.567 RESID 71 (D): CB 37.500 37.500 40.915 -3.415 RESID 71 (D): H 8.250 8.250 8.448 -0.199 RESID 72 (M): N 117.300 117.300 116.047 1.253 RESID 72 (M): HA 4.370 4.370 4.213 0.157 RESID 72 (M): C 177.800 177.800 177.152 0.648 RESID 72 (M): CA 53.700 53.700 57.944 -4.244 RESID 72 (M): CB 32.400 32.400 32.773 -0.373 RESID 72 (M): H 7.240 7.240 7.508 -0.268 RESID 73 (L): N 123.000 123.000 117.346 5.654 RESID 73 (L): HA 3.760 3.760 4.291 -0.531 RESID 73 (L): C 175.700 175.700 178.920 -3.220 RESID 73 (L): CA 54.900 54.900 56.501 -1.601 RESID 73 (L): CB 38.100 38.100 41.961 -3.861 RESID 73 (L): H 8.600 8.600 7.134 1.466 RESID 74 (D): N 118.500 118.500 119.580 -1.080 RESID 74 (D): HA 4.340 4.340 4.335 0.005 RESID 74 (D): C 174.700 174.700 177.799 -3.099 RESID 74 (D): CA 54.300 54.300 56.816 -2.516 RESID 74 (D): CB 38.200 38.200 40.522 -2.322 RESID 74 (D): H 7.250 7.250 7.860 -0.610 RESID 75 (L): N 116.300 116.300 117.324 -1.024 RESID 75 (L): HA 4.300 4.300 4.175 0.125 RESID 75 (L): C 174.500 174.500 177.062 -2.562 RESID 75 (L): CA 51.300 51.300 55.544 -4.244 RESID 75 (L): CB 39.600 39.600 41.740 -2.140 RESID 75 (L): H 7.000 7.000 7.343 -0.343 RESID 76 (A): N 124.600 124.600 120.107 4.493 RESID 76 (A): HA 4.100 4.100 4.267 -0.167 RESID 76 (A): C 174.200 174.200 175.713 -1.513 RESID 76 (A): CA 49.500 49.500 50.737 -1.237 RESID 76 (A): CB 15.200 15.200 20.308 -5.108 RESID 76 (A): H 7.590 7.590 7.544 0.046 RESID 77 (Y): N 122.900 122.900 125.244 -2.344 RESID 77 (Y): HA 4.430 4.430 4.312 0.118 RESID 77 (Y): C 174.100 174.100 177.205 -3.105 RESID 77 (Y): CA 54.900 54.900 59.794 -4.894 RESID 77 (Y): CB 35.900 35.900 39.595 -3.695 RESID 77 (Y): H 8.150 8.150 8.008 0.142 RESID 78 (G): N 112.900 112.900 112.859 0.041 RESID 78 (G): C 171.800 171.800 173.593 -1.793 RESID 78 (G): CA 43.700 43.700 44.902 -1.202 RESID 78 (G): H 8.320 8.320 7.709 0.611 RESID 79 (L): N 119.300 119.300 119.206 0.094 RESID 79 (L): HA 3.790 3.790 4.355 -0.565 RESID 79 (L): C 174.000 174.000 176.497 -2.497 RESID 79 (L): CA 54.000 54.000 54.798 -0.798 RESID 79 (L): CB 39.900 39.900 42.796 -2.896 RESID 79 (L): H 7.120 7.120 7.783 -0.663 RESID 80 (T): N 118.500 118.500 118.801 -0.301 RESID 80 (T): HA 4.860 4.860 4.499 0.361 RESID 80 (T): C 173.300 173.300 175.291 -1.991 RESID 80 (T): CA 57.600 57.600 60.574 -2.974 RESID 80 (T): CB 71.000 71.000 69.975 1.024 RESID 80 (T): H 9.240 9.240 7.953 1.287 RESID 81 (E): N 118.000 118.000 120.541 -2.541 RESID 81 (E): HA 4.110 4.110 4.087 0.023 RESID 81 (E): C 173.900 173.900 176.970 -3.070 RESID 81 (E): CA 55.400 55.400 58.595 -3.195 RESID 81 (E): CB 26.700 26.700 29.444 -2.744 RESID 81 (E): H 9.020 9.020 8.839 0.181 RESID 82 (T): N 106.400 106.400 105.752 0.648 RESID 82 (T): HA 3.950 3.950 3.050 0.900 RESID 82 (T): C 171.700 171.700 173.836 -2.136 RESID 82 (T): CA 56.800 56.800 59.410 -2.610 RESID 82 (T): CB 63.800 63.800 68.437 -4.637 RESID 82 (T): H 7.630 7.630 7.359 0.271 RESID 83 (S): N 121.500 121.500 119.494 2.006 RESID 83 (S): HA 5.080 5.080 4.374 0.706 RESID 83 (S): C 170.900 170.900 174.224 -3.324 RESID 83 (S): CA 59.000 59.000 59.873 -0.873 RESID 83 (S): CB 61.700 61.700 63.688 -1.988 RESID 83 (S): H 6.930 6.930 7.668 -0.738 RESID 84 (R): N 119.300 119.300 128.103 -8.803 RESID 84 (R): HA 4.870 4.870 4.806 0.064 RESID 84 (R): C 172.400 172.400 174.632 -2.232 RESID 84 (R): CA 49.300 49.300 53.971 -4.671 RESID 84 (R): CB 32.400 32.400 33.749 -1.349 RESID 84 (R): H 9.280 9.280 8.624 0.656 RESID 88 (Q): HA 4.430 4.430 4.573 -0.143 RESID 88 (Q): C 172.500 172.500 174.347 -1.847 RESID 88 (Q): CA 51.000 51.000 55.070 -4.070 RESID 88 (Q): CB 27.000 27.000 29.435 -2.435 RESID 90 (K): N 123.700 123.700 125.578 -1.878 RESID 90 (K): HA 4.450 4.450 5.109 -0.659 RESID 90 (K): C 173.500 173.500 175.600 -2.100 RESID 90 (K): CA 51.500 51.500 53.746 -2.246 RESID 90 (K): CB 31.900 31.900 34.650 -2.750 RESID 90 (K): H 8.330 8.330 8.086 0.244 RESID 91 (M): N 118.200 118.200 119.737 -1.537 RESID 91 (M): HA 4.330 4.330 4.645 -0.315 RESID 91 (M): C 174.300 174.300 176.051 -1.751 RESID 91 (M): CA 51.800 51.800 55.003 -3.203 RESID 91 (M): CB 27.200 27.200 31.600 -4.400 RESID 91 (M): H 8.620 8.620 8.448 0.172 RESID 92 (S): N 117.000 117.000 117.723 -0.723 RESID 92 (S): HA 4.610 4.610 4.795 -0.185 RESID 92 (S): C 171.300 171.300 175.414 -4.114 RESID 92 (S): CA 54.000 54.000 56.637 -2.637 RESID 92 (S): CB 63.700 63.700 66.254 -2.554 RESID 92 (S): H 6.970 6.970 8.320 -1.350 RESID 93 (K): N 121.700 121.700 120.577 1.123 RESID 93 (K): HA 3.970 3.970 4.180 -0.210 RESID 93 (K): C 175.200 175.200 178.030 -2.830 RESID 93 (K): CA 56.700 56.700 58.208 -1.508 RESID 93 (K): CB 29.100 29.100 31.731 -2.631 RESID 93 (K): H 9.260 9.260 8.952 0.308 RESID 94 (D): N 116.700 116.700 119.787 -3.087 RESID 94 (D): HA 4.360 4.360 4.491 -0.131 RESID 94 (D): C 174.300 174.300 177.509 -3.209 RESID 94 (D): CA 53.700 53.700 56.709 -3.009 RESID 94 (D): CB 37.900 37.900 41.016 -3.116 RESID 94 (D): H 8.020 8.020 7.724 0.296 RESID 95 (I): N 109.000 109.000 112.012 -3.012 RESID 95 (I): HA 4.660 4.660 4.453 0.207 RESID 95 (I): C 170.600 170.600 174.896 -4.296 RESID 95 (I): CA 57.300 57.300 60.447 -3.147 RESID 95 (I): CB 35.200 35.200 38.853 -3.653 RESID 95 (I): H 7.240 7.240 7.517 -0.277 RESID 96 (D): N 119.800 119.800 122.570 -2.770 RESID 96 (D): HA 4.180 4.180 4.472 -0.292 RESID 96 (D): C 174.900 174.900 176.512 -1.612 RESID 96 (D): CA 53.700 53.700 54.983 -1.283 RESID 96 (D): CB 39.000 39.000 39.623 -0.623 RESID 96 (D): H 6.950 6.950 7.715 -0.765 RESID 97 (G): N 118.500 118.500 111.883 6.617 RESID 97 (G): C 170.500 170.500 174.033 -3.533 RESID 97 (G): CA 42.300 42.300 44.334 -2.034 RESID 97 (G): H 9.210 9.210 8.355 0.855 RESID 98 (I): N 121.300 121.300 121.568 -0.268 RESID 98 (I): HA 4.600 4.600 2.526 2.074 RESID 98 (I): CA 58.600 58.600 61.817 -3.217 RESID 98 (I): CB 34.700 34.700 38.548 -3.848 RESID 98 (I): H 7.660 7.660 8.128 -0.468 RESID 99 (R): HA 5.350 5.350 5.128 0.222 RESID 99 (R): C 172.200 172.200 175.048 -2.848 RESID 99 (R): CA 50.100 50.100 54.211 -4.111 RESID 99 (R): CB 30.500 30.500 33.531 -3.031 RESID 100 (V): N 114.900 114.900 116.260 -1.360 RESID 100 (V): HA 4.820 4.820 5.166 -0.346 RESID 100 (V): C 169.600 169.600 173.382 -3.782 RESID 100 (V): CA 55.200 55.200 59.398 -4.198 RESID 100 (V): CB 32.300 32.300 36.351 -4.051 RESID 100 (V): H 8.440 8.440 8.812 -0.372 RESID 101 (A): N 123.400 123.400 122.528 0.872 RESID 101 (A): HA 5.310 5.310 4.833 0.477 RESID 101 (A): C 174.400 174.400 175.179 -0.779 RESID 101 (A): CA 46.800 46.800 50.214 -3.414 RESID 101 (A): CB 18.800 18.800 22.358 -3.558 RESID 101 (A): H 9.040 9.040 8.953 0.087 RESID 102 (L): N 120.600 120.600 123.288 -2.688 RESID 102 (L): HA 4.570 4.570 5.146 -0.576 RESID 102 (L): CA 52.200 52.200 51.981 0.219 RESID 102 (L): CB 37.900 37.900 43.777 -5.877 RESID 102 (L): H 8.260 8.260 7.994 0.266 RESID 112 (N): HA 4.580 4.580 4.679 -0.099 RESID 112 (N): C 171.900 171.900 174.996 -3.096 RESID 112 (N): CA 50.400 50.400 52.857 -2.457 RESID 112 (N): CB 36.700 36.700 39.600 -2.900 RESID 113 (D): N 120.300 120.300 121.838 -1.538 RESID 113 (D): HA 4.440 4.440 4.594 -0.154 RESID 113 (D): C 173.000 173.000 176.509 -3.509 RESID 113 (D): CA 51.600 51.600 54.388 -2.788 RESID 113 (D): CB 38.100 38.100 40.337 -2.237 RESID 113 (D): H 8.040 8.040 8.495 -0.455 RESID 114 (F): N 120.100 120.100 125.465 -5.365 RESID 114 (F): HA 4.610 4.610 4.008 0.602 RESID 114 (F): C 172.200 172.200 174.353 -2.153 RESID 114 (F): CA 54.900 54.900 60.470 -5.570 RESID 114 (F): CB 36.500 36.500 38.577 -2.077 RESID 114 (F): H 8.110 8.110 8.207 -0.097 N HA C CA CB H RESID 3 (E): -0.209 -0.449 -1.227 -1.201 -4.047 -0.005 RESID 4 (L): 1.184 -0.291 -1.733 -4.162 -4.280 -0.166 RESID 5 (K): -0.381 0.092 -1.951 -2.726 -3.328 0.338 RESID 6 (I): -5.296 -0.514 -3.520 -3.745 -3.461 -0.804 RESID 7 (T): -1.738 0.073 -3.559 -2.559 -1.382 0.289 RESID 8 (F): 1.085 -0.416 -2.578 -1.784 -2.408 -0.029 RESID 9 (I): 0.978 -0.336 -2.530 -2.340 -4.111 0.935 RESID 10 (L): 0.472 -0.111 -2.266 -2.587 -4.754 0.161 RESID 11 (K): -3.159 -0.034 -3.957 -2.099 -3.416 -0.052 RESID 12 (D): -1.603 -0.060 -2.340 -3.390 -3.567 -0.488 RESID 13 (G): 1.384 ----- -2.726 -3.692 ----- 0.090 RESID 14 (S): 2.017 -0.179 -4.930 -1.610 -3.036 0.118 RESID 15 (Q): -4.246 0.414 -2.663 -3.296 -2.138 -0.173 RESID 16 (K): -2.702 -0.258 -3.145 -3.138 -1.691 0.121 RESID 17 (T): 1.244 0.253 -2.913 -1.926 -2.176 -0.251 RESID 18 (Y): -1.361 0.053 ----- -1.981 -2.760 -0.281 RESID 19 (E): ----- ----- -1.653 -3.631 -3.368 ----- RESID 20 (V): 0.702 0.104 -2.834 -3.331 -1.857 0.467 RESID 21 (C): -0.186 -0.106 -2.889 -2.223 -4.128 0.347 RESID 22 (E): 0.169 -0.581 -3.130 -2.947 -3.087 -0.149 RESID 23 (G): -2.780 ----- -3.505 -2.671 ----- -0.290 RESID 24 (E): -1.800 -0.028 -1.777 -2.140 -1.807 -0.634 RESID 25 (T): -5.088 0.750 -2.614 -4.394 -2.196 0.532 RESID 26 (I): -3.883 -0.308 -3.220 0.701 -3.573 -0.284 RESID 27 (L): -4.339 -0.201 -4.342 -4.020 -2.272 -1.711 RESID 28 (D): 1.612 -0.234 -1.056 -2.599 -3.696 -0.592 RESID 29 (I): 0.911 -0.212 -2.056 -2.544 -1.470 -0.139 RESID 30 (A): 0.773 -0.360 -2.005 -2.736 -1.292 -0.109 RESID 31 (Q): 0.401 -0.028 0.038 -0.934 -3.840 0.222 RESID 32 (G): 2.090 ----- -3.510 -2.787 ----- 0.495 RESID 33 (H): -4.058 -0.109 -4.889 -3.055 -5.180 -1.013 RESID 34 (N): -1.304 0.020 -2.828 -1.637 -2.525 -0.474 RESID 35 (L): -2.766 0.067 -2.344 -4.103 -3.349 0.271 RESID 36 (D): -3.463 -0.132 -3.812 -3.910 -4.051 -0.053 RESID 37 (M): 4.330 -0.576 -2.900 -2.351 -3.053 -0.043 RESID 38 (E): 7.798 -0.510 ----- -2.102 -4.127 0.441 RESID 51 (H): ----- ----- -3.171 -1.494 -0.551 ----- RESID 53 (I): 0.979 -0.899 0.624 0.347 -5.337 0.229 RESID 54 (V): 3.883 -0.839 -2.380 1.505 -5.657 -0.379 RESID 55 (D): 1.423 -0.076 ----- -2.685 -1.218 0.033 RESID 56 (P): ----- -0.157 -2.332 -1.622 -2.294 ----- RESID 57 (D): 0.082 0.023 -3.008 -2.872 -4.218 0.544 RESID 58 (Y): -1.445 -0.111 -4.760 -2.433 -0.318 0.428 RESID 59 (Y): -1.815 -0.375 ----- 0.062 -1.834 -0.856 RESID 60 (D): -3.648 -0.071 -3.333 -2.529 -2.886 -0.213 RESID 61 (A): -0.507 -0.265 -2.437 -2.724 -3.809 -0.125 RESID 62 (L): -3.059 -0.324 ----- -2.127 -3.289 -0.825 RESID 63 (P): ----- -0.157 -2.184 -2.343 -4.004 ----- RESID 64 (E): 6.182 -0.394 ----- -1.851 -4.872 0.205 RESID 65 (P): ----- -0.420 -1.529 0.651 -4.738 ----- RESID 66 (E): 3.821 0.213 -3.034 -4.422 -3.080 0.590 RESID 67 (D): -2.036 -0.360 -2.039 -0.877 -3.072 0.069 RESID 68 (D): 0.291 -0.279 -1.963 -1.764 -4.981 0.105 RESID 69 (E): 4.513 -0.049 -3.520 -2.172 -4.248 -0.297 RESID 70 (N): 0.771 -0.113 -1.448 -2.078 -2.816 -0.669 RESID 71 (D): -1.895 -0.256 -1.584 -2.567 -3.415 -0.199 RESID 72 (M): 1.253 0.157 0.648 -4.244 -0.373 -0.268 RESID 73 (L): 5.654 -0.531 -3.220 -1.601 -3.861 1.466 RESID 74 (D): -1.080 0.005 -3.099 -2.516 -2.322 -0.610 RESID 75 (L): -1.024 0.125 -2.562 -4.244 -2.140 -0.343 RESID 76 (A): 4.493 -0.167 -1.513 -1.237 -5.108 0.046 RESID 77 (Y): -2.344 0.118 -3.105 -4.894 -3.695 0.142 RESID 78 (G): 0.041 ----- -1.793 -1.202 ----- 0.611 RESID 79 (L): 0.094 -0.565 -2.497 -0.798 -2.896 -0.663 RESID 80 (T): -0.301 0.361 -1.991 -2.974 1.024 1.287 RESID 81 (E): -2.541 0.023 -3.070 -3.195 -2.744 0.181 RESID 82 (T): 0.648 0.900 -2.136 -2.610 -4.637 0.271 RESID 83 (S): 2.006 0.706 -3.324 -0.873 -1.988 -0.738 RESID 84 (R): -8.803 0.064 -2.232 -4.671 -1.349 0.656 RESID 88 (Q): ----- -0.143 -1.847 -4.070 -2.435 ----- RESID 90 (K): -1.878 -0.659 -2.100 -2.246 -2.750 0.244 RESID 91 (M): -1.537 -0.315 -1.751 -3.203 -4.400 0.172 RESID 92 (S): -0.723 -0.185 -4.114 -2.637 -2.554 -1.350 RESID 93 (K): 1.123 -0.210 -2.830 -1.508 -2.631 0.308 RESID 94 (D): -3.087 -0.131 -3.209 -3.009 -3.116 0.296 RESID 95 (I): -3.012 0.207 -4.296 -3.147 -3.653 -0.277 RESID 96 (D): -2.770 -0.292 -1.612 -1.283 -0.623 -0.765 RESID 97 (G): 6.617 ----- -3.533 -2.034 ----- 0.855 RESID 98 (I): -0.268 2.074 ----- -3.217 -3.848 -0.468 RESID 99 (R): ----- 0.222 -2.848 -4.111 -3.031 ----- RESID 100 (V): -1.360 -0.346 -3.782 -4.198 -4.051 -0.372 RESID 101 (A): 0.872 0.477 -0.779 -3.414 -3.558 0.087 RESID 102 (L): -2.688 -0.576 ----- 0.219 -5.877 0.266 RESID 112 (N): ----- -0.099 -3.096 -2.457 -2.900 ----- RESID 113 (D): -1.538 -0.154 -3.509 -2.788 -2.237 -0.455 RESID 114 (F): -5.365 0.602 -2.153 -5.570 -2.077 -0.097 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 78 Average Difference: 0.426 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 88 Average Difference: 0.074 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 2.799 ppm Count: 79 Average Difference: 2.590 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 2.801 ppm Count: 87 Average Difference: 2.484 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 3.346 ppm Count: 82 Average Difference: 3.081 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 78 Average Difference: 0.049 +/- 0.534 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.546 -0.306 RESID 2 (E): C 173.400 173.400 175.287 -1.887 RESID 2 (E): CA 53.400 53.400 55.511 -2.111 RESID 2 (E): CB 27.000 27.000 29.696 -2.696 RESID 3 (E): N 121.200 121.200 123.994 -2.794 RESID 3 (E): HA 4.380 4.380 4.555 -0.175 RESID 3 (E): C 173.000 173.000 175.757 -2.757 RESID 3 (E): CA 54.400 54.400 56.188 -1.788 RESID 3 (E): CB 27.400 27.400 29.946 -2.546 RESID 3 (E): H 8.510 8.510 8.666 -0.156 RESID 4 (L): N 122.400 122.400 125.301 -2.901 RESID 4 (L): HA 4.550 4.550 4.976 -0.426 RESID 4 (L): C 172.900 172.900 175.686 -2.786 RESID 4 (L): CA 50.400 50.400 53.251 -2.851 RESID 4 (L): CB 41.700 41.700 45.625 -3.925 RESID 4 (L): H 8.460 8.460 8.381 0.079 RESID 5 (K): N 119.300 119.300 118.588 0.712 RESID 5 (K): HA 5.420 5.420 5.261 0.159 RESID 5 (K): C 172.400 172.400 174.382 -1.982 RESID 5 (K): CA 52.300 52.300 54.745 -2.445 RESID 5 (K): CB 33.000 33.000 36.794 -3.794 RESID 5 (K): H 8.570 8.570 8.263 0.307 RESID 6 (I): N 116.900 116.900 121.201 -4.301 RESID 6 (I): HA 4.110 4.110 4.707 -0.597 RESID 6 (I): C 169.800 169.800 173.318 -3.518 RESID 6 (I): CA 55.500 55.500 59.193 -3.693 RESID 6 (I): CB 38.000 38.000 41.494 -3.494 RESID 6 (I): H 8.160 8.160 8.661 -0.501 RESID 7 (T): N 123.000 123.000 125.116 -2.116 RESID 7 (T): HA 5.220 5.220 5.126 0.094 RESID 7 (T): C 169.900 169.900 173.577 -3.677 RESID 7 (T): CA 58.400 58.400 61.006 -2.606 RESID 7 (T): CB 68.700 68.700 69.618 -0.918 RESID 7 (T): H 8.520 8.520 8.657 -0.137 RESID 8 (F): N 124.000 124.000 124.144 -0.144 RESID 8 (F): HA 5.150 5.150 5.547 -0.397 RESID 8 (F): C 172.300 172.300 174.783 -2.483 RESID 8 (F): CA 53.600 53.600 55.325 -1.725 RESID 8 (F): CB 40.100 40.100 41.984 -1.884 RESID 8 (F): H 9.290 9.290 9.210 0.080 RESID 9 (I): N 122.700 122.700 122.425 0.275 RESID 9 (I): HA 4.580 4.580 4.969 -0.389 RESID 9 (I): C 173.600 173.600 175.963 -2.363 RESID 9 (I): CA 58.200 58.200 59.342 -1.142 RESID 9 (I): CB 34.500 34.500 37.531 -3.031 RESID 9 (I): H 9.170 9.170 8.806 0.364 RESID 10 (L): N 126.700 126.700 127.434 -0.734 RESID 10 (L): HA 4.320 4.320 4.342 -0.022 RESID 10 (L): C 176.500 176.500 177.506 -1.006 RESID 10 (L): CA 52.200 52.200 55.267 -3.067 RESID 10 (L): CB 37.500 37.500 42.298 -4.798 RESID 10 (L): H 9.100 9.100 9.026 0.074 RESID 11 (K): N 118.900 118.900 118.512 0.388 RESID 11 (K): HA 3.960 3.960 4.211 -0.251 RESID 11 (K): C 174.100 174.100 177.525 -3.425 RESID 11 (K): CA 57.400 57.400 57.989 -0.589 RESID 11 (K): CB 28.900 28.900 32.398 -3.498 RESID 11 (K): H 8.520 8.520 8.725 -0.205 RESID 12 (D): N 114.400 114.400 117.834 -3.434 RESID 12 (D): HA 4.520 4.520 4.728 -0.208 RESID 12 (D): C 174.500 174.500 176.631 -2.131 RESID 12 (D): CA 50.400 50.400 54.175 -3.775 RESID 12 (D): CB 37.200 37.200 40.909 -3.709 RESID 12 (D): H 7.690 7.690 8.121 -0.431 RESID 13 (G): N 109.200 109.200 108.369 0.831 RESID 13 (G): C 171.600 171.600 174.439 -2.839 RESID 13 (G): CA 42.400 42.400 45.040 -2.640 RESID 13 (G): H 8.100 8.100 7.565 0.535 RESID 14 (S): N 118.000 118.000 115.885 2.115 RESID 14 (S): HA 4.280 4.280 4.341 -0.061 RESID 14 (S): C 169.000 169.000 173.588 -4.588 RESID 14 (S): CA 56.500 56.500 58.876 -2.376 RESID 14 (S): CB 61.000 61.000 63.706 -2.706 RESID 14 (S): H 8.110 8.110 7.941 0.169 RESID 15 (Q): N 116.300 116.300 120.352 -4.052 RESID 15 (Q): HA 5.660 5.660 5.189 0.471 RESID 15 (Q): C 173.500 173.500 175.876 -2.376 RESID 15 (Q): CA 51.700 51.700 55.086 -3.386 RESID 15 (Q): CB 29.000 29.000 31.468 -2.468 RESID 15 (Q): H 8.330 8.330 8.527 -0.197 RESID 16 (K): N 122.500 122.500 125.099 -2.599 RESID 16 (K): HA 4.330 4.330 4.607 -0.277 RESID 16 (K): C 171.300 171.300 174.440 -3.140 RESID 16 (K): CA 51.900 51.900 55.138 -3.238 RESID 16 (K): CB 34.000 34.000 35.183 -1.183 RESID 16 (K): H 8.780 8.780 8.762 0.018 RESID 17 (T): N 120.000 120.000 119.688 0.312 RESID 17 (T): HA 5.220 5.220 4.976 0.244 RESID 17 (T): C 170.500 170.500 173.520 -3.020 RESID 17 (T): CA 58.700 58.700 60.704 -2.004 RESID 17 (T): CB 67.900 67.900 69.799 -1.899 RESID 17 (T): H 8.160 8.160 8.522 -0.362 RESID 18 (Y): N 125.600 125.600 127.558 -1.958 RESID 18 (Y): HA 4.840 4.840 4.735 0.105 RESID 18 (Y): CA 53.000 53.000 54.980 -1.980 RESID 18 (Y): CB 39.100 39.100 41.567 -2.467 RESID 18 (Y): H 9.020 9.020 9.113 -0.093 RESID 19 (E): C 174.200 174.200 175.919 -1.719 RESID 19 (E): CA 52.900 52.900 56.964 -4.064 RESID 19 (E): CB 27.300 27.300 30.146 -2.846 RESID 20 (V): N 119.000 119.000 120.113 -1.113 RESID 20 (V): HA 4.840 4.840 4.634 0.206 RESID 20 (V): C 171.200 171.200 174.629 -3.429 RESID 20 (V): CA 56.600 56.600 59.627 -3.027 RESID 20 (V): CB 32.700 32.700 35.463 -2.763 RESID 20 (V): H 9.160 9.160 8.519 0.641 RESID 21 (C): N 117.500 117.500 119.019 -1.519 RESID 21 (C): HA 4.760 4.760 4.878 -0.118 RESID 21 (C): C 171.400 171.400 175.259 -3.859 RESID 21 (C): CA 54.900 54.900 57.427 -2.527 RESID 21 (C): CB 27.200 27.200 30.511 -3.311 RESID 21 (C): H 8.720 8.720 8.528 0.192 RESID 22 (E): N 120.900 120.900 121.717 -0.817 RESID 22 (E): HA 3.410 3.410 4.030 -0.620 RESID 22 (E): C 174.300 174.300 177.153 -2.853 RESID 22 (E): CA 55.100 55.100 58.121 -3.021 RESID 22 (E): CB 26.800 26.800 29.941 -3.141 RESID 22 (E): H 8.540 8.540 8.786 -0.246 RESID 23 (G): N 112.400 112.400 115.147 -2.747 RESID 23 (G): C 171.000 171.000 174.466 -3.466 RESID 23 (G): CA 42.400 42.400 44.974 -2.574 RESID 23 (G): H 8.720 8.720 8.970 -0.250 RESID 24 (E): N 119.600 119.600 122.082 -2.482 RESID 24 (E): HA 4.330 4.330 4.409 -0.079 RESID 24 (E): C 174.400 174.400 176.118 -1.718 RESID 24 (E): CA 54.100 54.100 56.496 -2.396 RESID 24 (E): CB 28.100 28.100 30.206 -2.106 RESID 24 (E): H 7.060 7.060 7.760 -0.700 RESID 25 (T): N 113.600 113.600 117.242 -3.642 RESID 25 (T): HA 5.510 5.510 4.869 0.641 RESID 25 (T): C 173.100 173.100 175.693 -2.593 RESID 25 (T): CA 57.000 57.000 61.205 -4.205 RESID 25 (T): CB 68.700 68.700 70.425 -1.725 RESID 25 (T): H 9.080 9.080 8.491 0.589 RESID 26 (I): N 120.300 120.300 123.380 -3.080 RESID 26 (I): HA 3.630 3.630 3.965 -0.335 RESID 26 (I): C 174.700 174.700 177.505 -2.805 RESID 26 (I): CA 63.700 63.700 63.198 0.502 RESID 26 (I): CB 33.000 33.000 36.667 -3.667 RESID 26 (I): H 7.860 7.860 8.279 -0.419 RESID 27 (L): N 117.600 117.600 122.077 -4.477 RESID 27 (L): HA 3.750 3.750 3.970 -0.220 RESID 27 (L): C 174.000 174.000 178.052 -4.052 RESID 27 (L): CA 54.900 54.900 58.936 -4.036 RESID 27 (L): CB 39.300 39.300 41.222 -1.922 RESID 27 (L): H 6.580 6.580 8.373 -1.793 RESID 28 (D): N 120.000 120.000 118.727 1.273 RESID 28 (D): HA 4.250 4.250 4.460 -0.210 RESID 28 (D): C 177.900 177.900 178.549 -0.649 RESID 28 (D): CA 55.000 55.000 57.860 -2.860 RESID 28 (D): CB 36.900 36.900 41.029 -4.128 RESID 28 (D): H 7.880 7.880 8.325 -0.445 RESID 29 (I): N 122.100 122.100 119.945 2.155 RESID 29 (I): HA 3.740 3.740 3.971 -0.231 RESID 29 (I): C 175.700 175.700 177.973 -2.273 RESID 29 (I): CA 62.100 62.100 64.835 -2.735 RESID 29 (I): CB 36.500 36.500 38.092 -1.592 RESID 29 (I): H 8.340 8.340 8.463 -0.123 RESID 30 (A): N 124.100 124.100 123.122 0.978 RESID 30 (A): HA 3.340 3.340 3.670 -0.330 RESID 30 (A): C 177.600 177.600 179.624 -2.024 RESID 30 (A): CA 52.800 52.800 55.513 -2.713 RESID 30 (A): CB 16.800 16.800 18.126 -1.326 RESID 30 (A): H 8.430 8.430 8.113 0.317 RESID 31 (Q): N 116.000 116.000 115.893 0.107 RESID 31 (Q): HA 4.160 4.160 4.241 -0.081 RESID 31 (Q): C 178.100 178.100 178.169 -0.069 RESID 31 (Q): CA 56.700 56.700 57.381 -0.681 RESID 31 (Q): CB 25.200 25.200 29.131 -3.931 RESID 31 (Q): H 8.760 8.760 8.418 0.342 RESID 32 (G): N 108.700 108.700 107.568 1.132 RESID 32 (G): C 171.700 171.700 175.319 -3.619 RESID 32 (G): CA 43.200 43.200 45.906 -2.706 RESID 32 (G): H 8.220 8.220 7.882 0.338 RESID 33 (H): N 115.000 115.000 119.135 -4.135 RESID 33 (H): HA 4.430 4.430 4.562 -0.132 RESID 33 (H): C 169.800 169.800 174.230 -4.430 RESID 33 (H): CA 53.400 53.400 56.761 -3.361 RESID 33 (H): CB 25.500 25.500 30.625 -5.125 RESID 33 (H): H 6.980 6.980 8.030 -1.050 RESID 34 (N): N 113.700 113.700 115.281 -1.581 RESID 34 (N): HA 4.330 4.330 4.377 -0.047 RESID 34 (N): C 172.000 172.000 174.840 -2.840 RESID 34 (N): CA 52.100 52.100 53.743 -1.643 RESID 34 (N): CB 34.000 34.000 36.219 -2.219 RESID 34 (N): H 7.700 7.700 7.796 -0.096 RESID 35 (L): N 115.600 115.600 119.579 -3.979 RESID 35 (L): HA 4.250 4.250 4.209 0.041 RESID 35 (L): C 174.900 174.900 177.580 -2.680 RESID 35 (L): CA 51.300 51.300 55.344 -4.044 RESID 35 (L): CB 39.200 39.200 42.459 -3.259 RESID 35 (L): H 7.980 7.980 7.915 0.065 RESID 36 (D): N 120.100 120.100 125.160 -5.060 RESID 36 (D): HA 4.430 4.430 4.705 -0.275 RESID 36 (D): C 171.100 171.100 175.191 -4.091 RESID 36 (D): CA 51.000 51.000 54.671 -3.671 RESID 36 (D): CB 36.200 36.200 39.737 -3.537 RESID 36 (D): H 8.610 8.610 8.575 0.035 RESID 37 (M): N 123.900 123.900 119.327 4.573 RESID 37 (M): HA 4.280 4.280 4.731 -0.451 RESID 37 (M): C 171.200 171.200 174.589 -3.389 RESID 37 (M): CA 52.800 52.800 54.418 -1.618 RESID 37 (M): CB 33.000 33.000 36.016 -3.016 RESID 37 (M): H 7.670 7.670 7.647 0.023 RESID 38 (E): N 128.600 128.600 123.067 5.533 RESID 38 (E): HA 4.290 4.290 4.256 0.034 RESID 38 (E): CA 53.200 53.200 57.523 -4.322 RESID 38 (E): CB 29.400 29.400 30.480 -1.080 RESID 38 (E): H 9.060 9.060 8.678 0.382 RESID 51 (H): C 170.700 170.700 173.779 -3.079 RESID 51 (H): CA 52.800 52.800 55.792 -2.992 RESID 51 (H): CB 27.700 27.700 30.526 -2.826 RESID 53 (I): N 122.200 122.200 121.705 0.495 RESID 53 (I): HA 4.010 4.010 4.732 -0.722 RESID 53 (I): C 174.400 174.400 173.429 0.971 RESID 53 (I): CA 58.700 58.700 59.193 -0.493 RESID 53 (I): CB 36.300 36.300 41.765 -5.465 RESID 53 (I): H 8.800 8.800 8.050 0.750 RESID 54 (V): N 130.200 130.200 126.006 4.194 RESID 54 (V): HA 3.870 3.870 4.859 -0.989 RESID 54 (V): C 172.500 172.500 175.033 -2.533 RESID 54 (V): CA 60.900 60.900 59.813 1.087 RESID 54 (V): CB 29.600 29.600 34.757 -5.157 RESID 54 (V): H 8.380 8.380 8.870 -0.490 RESID 55 (D): N 129.100 129.100 127.852 1.248 RESID 55 (D): HA 4.590 4.590 4.655 -0.065 RESID 55 (D): CA 50.700 50.700 53.502 -2.802 RESID 55 (D): CB 40.500 40.500 41.886 -1.386 RESID 55 (D): H 8.160 8.160 8.135 0.025 RESID 56 (P): HA 4.170 4.170 4.329 -0.159 RESID 56 (P): C 174.900 174.900 177.203 -2.303 RESID 56 (P): CA 63.000 63.000 64.558 -1.558 RESID 56 (P): CB 29.400 29.400 31.675 -2.275 RESID 57 (D): N 117.100 117.100 117.656 -0.556 RESID 57 (D): HA 4.370 4.370 4.428 -0.058 RESID 57 (D): C 174.100 174.100 176.927 -2.827 RESID 57 (D): CA 53.700 53.700 56.574 -2.874 RESID 57 (D): CB 36.800 36.800 41.084 -4.284 RESID 57 (D): H 9.110 9.110 8.696 0.414 RESID 58 (Y): N 115.800 115.800 117.370 -1.570 RESID 58 (Y): HA 4.360 4.360 4.364 -0.004 RESID 58 (Y): C 173.200 173.200 177.737 -4.537 RESID 58 (Y): CA 56.700 56.700 60.598 -3.898 RESID 58 (Y): CB 38.900 38.900 39.296 -0.396 RESID 58 (Y): H 8.190 8.190 7.731 0.459 RESID 59 (Y): N 120.100 120.100 120.642 -0.542 RESID 59 (Y): HA 3.780 3.780 4.053 -0.273 RESID 59 (Y): CA 60.100 60.100 60.822 -0.722 RESID 59 (Y): CB 36.400 36.400 38.155 -1.755 RESID 59 (Y): H 7.420 7.420 8.245 -0.825 RESID 60 (D): N 115.200 115.200 118.736 -3.536 RESID 60 (D): HA 4.360 4.360 4.455 -0.095 RESID 60 (D): C 173.100 173.100 176.480 -3.380 RESID 60 (D): CA 53.400 53.400 55.831 -2.431 RESID 60 (D): CB 37.500 37.500 40.520 -3.020 RESID 60 (D): H 8.440 8.440 8.639 -0.199 RESID 61 (A): N 120.200 120.200 120.580 -0.380 RESID 61 (A): HA 4.180 4.180 4.428 -0.248 RESID 61 (A): C 175.000 175.000 177.100 -2.100 RESID 61 (A): CA 49.300 49.300 52.012 -2.712 RESID 61 (A): CB 16.200 16.200 20.083 -3.883 RESID 61 (A): H 7.300 7.300 7.436 -0.136 RESID 62 (L): N 118.000 118.000 122.337 -4.337 RESID 62 (L): HA 4.290 4.290 4.660 -0.370 RESID 62 (L): CA 50.100 50.100 52.217 -2.117 RESID 62 (L): CB 38.700 38.700 42.319 -3.619 RESID 62 (L): H 6.680 6.680 7.478 -0.798 RESID 63 (P): HA 4.320 4.320 4.507 -0.187 RESID 63 (P): C 173.500 173.500 176.167 -2.667 RESID 63 (P): CA 59.700 59.700 62.314 -2.614 RESID 63 (P): CB 28.500 28.500 32.198 -3.698 RESID 64 (E): N 124.500 124.500 123.344 1.156 RESID 64 (E): HA 4.180 4.180 4.353 -0.173 RESID 64 (E): CA 52.500 52.500 54.991 -2.491 RESID 64 (E): CB 25.800 25.800 29.702 -3.902 RESID 64 (E): H 8.590 8.590 8.452 0.138 RESID 65 (P): HA 4.170 4.170 4.481 -0.311 RESID 65 (P): C 174.900 174.900 176.246 -1.346 RESID 65 (P): CA 63.000 63.000 62.396 0.604 RESID 65 (P): CB 28.500 28.500 33.178 -4.678 RESID 66 (E): N 123.300 123.300 119.306 3.994 RESID 66 (E): HA 4.330 4.330 4.117 0.213 RESID 66 (E): C 174.200 174.200 177.725 -3.525 RESID 66 (E): CA 52.500 52.500 56.608 -4.107 RESID 66 (E): CB 27.400 27.400 30.512 -3.112 RESID 66 (E): H 9.080 9.080 8.985 0.095 RESID 67 (D): N 120.100 120.100 121.064 -0.964 RESID 67 (D): HA 4.240 4.240 4.381 -0.141 RESID 67 (D): C 174.900 174.900 177.063 -2.163 RESID 67 (D): CA 55.400 55.400 57.159 -1.759 RESID 67 (D): CB 37.800 37.800 40.937 -3.137 RESID 67 (D): H 8.690 8.690 8.872 -0.182 RESID 68 (D): N 116.800 116.800 116.597 0.203 RESID 68 (D): HA 4.240 4.240 4.586 -0.346 RESID 68 (D): C 175.500 175.500 177.494 -1.994 RESID 68 (D): CA 54.300 54.300 55.754 -1.454 RESID 68 (D): CB 36.100 36.100 41.003 -4.903 RESID 68 (D): H 8.400 8.400 8.423 -0.023 RESID 69 (E): N 123.600 123.600 119.441 4.159 RESID 69 (E): HA 4.150 4.150 4.192 -0.042 RESID 69 (E): C 175.200 175.200 178.691 -3.491 RESID 69 (E): CA 56.200 56.200 58.422 -2.222 RESID 69 (E): CB 26.000 26.000 30.259 -4.259 RESID 69 (E): H 7.530 7.530 7.803 -0.273 RESID 70 (N): N 119.100 119.100 118.772 0.328 RESID 70 (N): HA 4.360 4.360 4.404 -0.044 RESID 70 (N): C 175.200 175.200 176.482 -1.282 RESID 70 (N): CA 53.700 53.700 56.011 -2.311 RESID 70 (N): CB 34.800 34.800 37.687 -2.887 RESID 70 (N): H 7.960 7.960 8.642 -0.682 RESID 71 (D): N 118.400 118.400 119.337 -0.937 RESID 71 (D): HA 4.250 4.250 4.451 -0.201 RESID 71 (D): C 176.000 176.000 177.872 -1.872 RESID 71 (D): CA 54.600 54.600 56.958 -2.358 RESID 71 (D): CB 37.500 37.500 40.828 -3.328 RESID 71 (D): H 8.250 8.250 8.297 -0.047 RESID 72 (M): N 117.300 117.300 117.382 -0.082 RESID 72 (M): HA 4.370 4.370 4.110 0.260 RESID 72 (M): C 177.800 177.800 177.856 -0.056 RESID 72 (M): CA 53.700 53.700 59.065 -5.365 RESID 72 (M): CB 32.400 32.400 32.774 -0.374 RESID 72 (M): H 7.240 7.240 7.599 -0.359 RESID 73 (L): N 123.000 123.000 119.762 3.238 RESID 73 (L): HA 3.760 3.760 4.595 -0.835 RESID 73 (L): C 175.700 175.700 179.747 -4.047 RESID 73 (L): CA 54.900 54.900 56.839 -1.939 RESID 73 (L): CB 38.100 38.100 41.944 -3.844 RESID 73 (L): H 8.600 8.600 7.400 1.200 RESID 74 (D): N 118.500 118.500 118.889 -0.389 RESID 74 (D): HA 4.340 4.340 4.518 -0.178 RESID 74 (D): C 174.700 174.700 177.647 -2.947 RESID 74 (D): CA 54.300 54.300 56.447 -2.147 RESID 74 (D): CB 38.200 38.200 40.450 -2.250 RESID 74 (D): H 7.250 7.250 7.777 -0.527 RESID 75 (L): N 116.300 116.300 118.247 -1.947 RESID 75 (L): HA 4.300 4.300 4.292 0.008 RESID 75 (L): C 174.500 174.500 175.937 -1.437 RESID 75 (L): CA 51.300 51.300 55.021 -3.721 RESID 75 (L): CB 39.600 39.600 41.203 -1.603 RESID 75 (L): H 7.000 7.000 7.297 -0.297 RESID 76 (A): N 124.600 124.600 120.101 4.499 RESID 76 (A): HA 4.100 4.100 4.552 -0.452 RESID 76 (A): C 174.200 174.200 175.329 -1.129 RESID 76 (A): CA 49.500 49.500 50.678 -1.179 RESID 76 (A): CB 15.200 15.200 20.838 -5.638 RESID 76 (A): H 7.590 7.590 7.380 0.210 RESID 77 (Y): N 122.900 122.900 121.641 1.259 RESID 77 (Y): HA 4.430 4.430 4.339 0.091 RESID 77 (Y): C 174.100 174.100 176.874 -2.774 RESID 77 (Y): CA 54.900 54.900 60.029 -5.129 RESID 77 (Y): CB 35.900 35.900 39.544 -3.644 RESID 77 (Y): H 8.150 8.150 8.325 -0.175 RESID 78 (G): N 112.900 112.900 112.960 -0.060 RESID 78 (G): C 171.800 171.800 173.999 -2.199 RESID 78 (G): CA 43.700 43.700 44.629 -0.929 RESID 78 (G): H 8.320 8.320 7.601 0.719 RESID 79 (L): N 119.300 119.300 119.438 -0.138 RESID 79 (L): HA 3.790 3.790 4.464 -0.674 RESID 79 (L): C 174.000 174.000 176.991 -2.991 RESID 79 (L): CA 54.000 54.000 55.547 -1.547 RESID 79 (L): CB 39.900 39.900 42.816 -2.916 RESID 79 (L): H 7.120 7.120 7.986 -0.866 RESID 80 (T): N 118.500 118.500 118.734 -0.234 RESID 80 (T): HA 4.860 4.860 4.463 0.397 RESID 80 (T): C 173.300 173.300 174.819 -1.519 RESID 80 (T): CA 57.600 57.600 60.058 -2.458 RESID 80 (T): CB 71.000 71.000 70.546 0.454 RESID 80 (T): H 9.240 9.240 7.678 1.562 RESID 81 (E): N 118.000 118.000 119.976 -1.976 RESID 81 (E): HA 4.110 4.110 4.014 0.096 RESID 81 (E): C 173.900 173.900 176.547 -2.647 RESID 81 (E): CA 55.400 55.400 58.660 -3.260 RESID 81 (E): CB 26.700 26.700 29.520 -2.820 RESID 81 (E): H 9.020 9.020 8.737 0.283 RESID 82 (T): N 106.400 106.400 107.382 -0.982 RESID 82 (T): HA 3.950 3.950 2.919 1.031 RESID 82 (T): C 171.700 171.700 173.529 -1.829 RESID 82 (T): CA 56.800 56.800 59.201 -2.401 RESID 82 (T): CB 63.800 63.800 67.643 -3.843 RESID 82 (T): H 7.630 7.630 7.490 0.140 RESID 83 (S): N 121.500 121.500 119.907 1.593 RESID 83 (S): HA 5.080 5.080 4.276 0.804 RESID 83 (S): C 170.900 170.900 174.609 -3.709 RESID 83 (S): CA 59.000 59.000 59.209 -0.209 RESID 83 (S): CB 61.700 61.700 63.291 -1.591 RESID 83 (S): H 6.930 6.930 7.617 -0.687 RESID 84 (R): N 119.300 119.300 124.328 -5.028 RESID 84 (R): HA 4.870 4.870 4.815 0.055 RESID 84 (R): C 172.400 172.400 174.824 -2.424 RESID 84 (R): CA 49.300 49.300 53.871 -4.571 RESID 84 (R): CB 32.400 32.400 33.996 -1.596 RESID 84 (R): H 9.280 9.280 8.677 0.603 RESID 88 (Q): HA 4.430 4.430 4.241 0.189 RESID 88 (Q): C 172.500 172.500 175.270 -2.770 RESID 88 (Q): CA 51.000 51.000 57.077 -6.077 RESID 88 (Q): CB 27.000 27.000 29.175 -2.175 RESID 90 (K): N 123.700 123.700 126.050 -2.350 RESID 90 (K): HA 4.450 4.450 5.051 -0.601 RESID 90 (K): C 173.500 173.500 175.350 -1.850 RESID 90 (K): CA 51.500 51.500 53.578 -2.078 RESID 90 (K): CB 31.900 31.900 34.956 -3.056 RESID 90 (K): H 8.330 8.330 8.092 0.238 RESID 91 (M): N 118.200 118.200 120.368 -2.168 RESID 91 (M): HA 4.330 4.330 4.566 -0.236 RESID 91 (M): C 174.300 174.300 176.059 -1.759 RESID 91 (M): CA 51.800 51.800 55.528 -3.728 RESID 91 (M): CB 27.200 27.200 32.046 -4.846 RESID 91 (M): H 8.620 8.620 8.534 0.086 RESID 92 (S): N 117.000 117.000 118.170 -1.170 RESID 92 (S): HA 4.610 4.610 4.821 -0.211 RESID 92 (S): C 171.300 171.300 175.187 -3.887 RESID 92 (S): CA 54.000 54.000 56.966 -2.966 RESID 92 (S): CB 63.700 63.700 66.480 -2.780 RESID 92 (S): H 6.970 6.970 8.128 -1.158 RESID 93 (K): N 121.700 121.700 121.371 0.329 RESID 93 (K): HA 3.970 3.970 4.084 -0.114 RESID 93 (K): C 175.200 175.200 178.367 -3.167 RESID 93 (K): CA 56.700 56.700 59.205 -2.505 RESID 93 (K): CB 29.100 29.100 32.227 -3.127 RESID 93 (K): H 9.260 9.260 8.927 0.333 RESID 94 (D): N 116.700 116.700 119.402 -2.702 RESID 94 (D): HA 4.360 4.360 4.541 -0.181 RESID 94 (D): C 174.300 174.300 177.485 -3.185 RESID 94 (D): CA 53.700 53.700 56.151 -2.451 RESID 94 (D): CB 37.900 37.900 40.969 -3.069 RESID 94 (D): H 8.020 8.020 7.736 0.284 RESID 95 (I): N 109.000 109.000 112.084 -3.084 RESID 95 (I): HA 4.660 4.660 4.547 0.113 RESID 95 (I): C 170.600 170.600 174.999 -4.399 RESID 95 (I): CA 57.300 57.300 60.489 -3.188 RESID 95 (I): CB 35.200 35.200 39.231 -4.031 RESID 95 (I): H 7.240 7.240 7.473 -0.233 RESID 96 (D): N 119.800 119.800 122.087 -2.287 RESID 96 (D): HA 4.180 4.180 4.423 -0.243 RESID 96 (D): C 174.900 174.900 176.817 -1.917 RESID 96 (D): CA 53.700 53.700 55.609 -1.909 RESID 96 (D): CB 39.000 39.000 39.427 -0.427 RESID 96 (D): H 6.950 6.950 7.846 -0.896 RESID 97 (G): N 118.500 118.500 113.055 5.445 RESID 97 (G): C 170.500 170.500 174.064 -3.564 RESID 97 (G): CA 42.300 42.300 44.304 -2.005 RESID 97 (G): H 9.210 9.210 8.285 0.925 RESID 98 (I): N 121.300 121.300 121.723 -0.423 RESID 98 (I): HA 4.600 4.600 2.142 2.458 RESID 98 (I): CA 58.600 58.600 61.738 -3.138 RESID 98 (I): CB 34.700 34.700 38.447 -3.747 RESID 98 (I): H 7.660 7.660 8.127 -0.467 RESID 99 (R): HA 5.350 5.350 5.203 0.147 RESID 99 (R): C 172.200 172.200 175.174 -2.974 RESID 99 (R): CA 50.100 50.100 54.484 -4.385 RESID 99 (R): CB 30.500 30.500 33.173 -2.673 RESID 100 (V): N 114.900 114.900 116.783 -1.883 RESID 100 (V): HA 4.820 4.820 5.197 -0.377 RESID 100 (V): C 169.600 169.600 173.347 -3.747 RESID 100 (V): CA 55.200 55.200 58.900 -3.700 RESID 100 (V): CB 32.300 32.300 36.103 -3.803 RESID 100 (V): H 8.440 8.440 8.876 -0.436 RESID 101 (A): N 123.400 123.400 123.307 0.093 RESID 101 (A): HA 5.310 5.310 5.036 0.274 RESID 101 (A): C 174.400 174.400 175.907 -1.507 RESID 101 (A): CA 46.800 46.800 50.293 -3.493 RESID 101 (A): CB 18.800 18.800 20.766 -1.966 RESID 101 (A): H 9.040 9.040 8.742 0.298 RESID 102 (L): N 120.600 120.600 122.198 -1.598 RESID 102 (L): HA 4.570 4.570 5.333 -0.763 RESID 102 (L): CA 52.200 52.200 51.221 0.979 RESID 102 (L): CB 37.900 37.900 44.101 -6.201 RESID 102 (L): H 8.260 8.260 8.324 -0.064 RESID 112 (N): HA 4.580 4.580 4.531 0.049 RESID 112 (N): C 171.900 171.900 173.031 -1.131 RESID 112 (N): CA 50.400 50.400 52.595 -2.195 RESID 112 (N): CB 36.700 36.700 41.005 -4.305 RESID 113 (D): N 120.300 120.300 119.642 0.658 RESID 113 (D): HA 4.440 4.440 4.852 -0.412 RESID 113 (D): C 173.000 173.000 175.041 -2.041 RESID 113 (D): CA 51.600 51.600 53.492 -1.892 RESID 113 (D): CB 38.100 38.100 40.219 -2.119 RESID 113 (D): H 8.040 8.040 8.145 -0.105 RESID 114 (F): N 120.100 120.100 121.149 -1.049 RESID 114 (F): HA 4.610 4.610 4.604 0.006 RESID 114 (F): C 172.200 172.200 176.858 -4.658 RESID 114 (F): CA 54.900 54.900 58.447 -3.547 RESID 114 (F): CB 36.500 36.500 39.414 -2.914 RESID 114 (F): H 8.110 8.110 8.357 -0.247 N HA C CA CB H RESID 3 (E): -2.794 -0.175 -2.757 -1.788 -2.546 -0.156 RESID 4 (L): -2.901 -0.426 -2.786 -2.851 -3.925 0.079 RESID 5 (K): 0.712 0.159 -1.982 -2.445 -3.794 0.307 RESID 6 (I): -4.301 -0.597 -3.518 -3.693 -3.494 -0.501 RESID 7 (T): -2.116 0.094 -3.677 -2.606 -0.918 -0.137 RESID 8 (F): -0.144 -0.397 -2.483 -1.725 -1.884 0.080 RESID 9 (I): 0.275 -0.389 -2.363 -1.142 -3.031 0.364 RESID 10 (L): -0.734 -0.022 -1.006 -3.067 -4.798 0.074 RESID 11 (K): 0.388 -0.251 -3.425 -0.589 -3.498 -0.205 RESID 12 (D): -3.434 -0.208 -2.131 -3.775 -3.709 -0.431 RESID 13 (G): 0.831 ----- -2.839 -2.640 ----- 0.535 RESID 14 (S): 2.115 -0.061 -4.588 -2.376 -2.706 0.169 RESID 15 (Q): -4.052 0.471 -2.376 -3.386 -2.468 -0.197 RESID 16 (K): -2.599 -0.277 -3.140 -3.238 -1.183 0.018 RESID 17 (T): 0.312 0.244 -3.020 -2.004 -1.899 -0.362 RESID 18 (Y): -1.958 0.105 ----- -1.980 -2.467 -0.093 RESID 19 (E): ----- ----- -1.719 -4.064 -2.846 ----- RESID 20 (V): -1.113 0.206 -3.429 -3.027 -2.763 0.641 RESID 21 (C): -1.519 -0.118 -3.859 -2.527 -3.311 0.192 RESID 22 (E): -0.817 -0.620 -2.853 -3.021 -3.141 -0.246 RESID 23 (G): -2.747 ----- -3.466 -2.574 ----- -0.250 RESID 24 (E): -2.482 -0.079 -1.718 -2.396 -2.106 -0.700 RESID 25 (T): -3.642 0.641 -2.593 -4.205 -1.725 0.589 RESID 26 (I): -3.080 -0.335 -2.805 0.502 -3.667 -0.419 RESID 27 (L): -4.477 -0.220 -4.052 -4.036 -1.922 -1.793 RESID 28 (D): 1.273 -0.210 -0.649 -2.860 -4.128 -0.445 RESID 29 (I): 2.155 -0.231 -2.273 -2.735 -1.592 -0.123 RESID 30 (A): 0.978 -0.330 -2.024 -2.713 -1.326 0.317 RESID 31 (Q): 0.107 -0.081 -0.069 -0.681 -3.931 0.342 RESID 32 (G): 1.132 ----- -3.619 -2.706 ----- 0.338 RESID 33 (H): -4.135 -0.132 -4.430 -3.361 -5.125 -1.050 RESID 34 (N): -1.581 -0.047 -2.840 -1.643 -2.219 -0.096 RESID 35 (L): -3.979 0.041 -2.680 -4.044 -3.259 0.065 RESID 36 (D): -5.060 -0.275 -4.091 -3.671 -3.537 0.035 RESID 37 (M): 4.573 -0.451 -3.389 -1.618 -3.016 0.023 RESID 38 (E): 5.533 0.034 ----- -4.322 -1.080 0.382 RESID 51 (H): ----- ----- -3.079 -2.992 -2.826 ----- RESID 53 (I): 0.495 -0.722 0.971 -0.493 -5.465 0.750 RESID 54 (V): 4.194 -0.989 -2.533 1.087 -5.157 -0.490 RESID 55 (D): 1.248 -0.065 ----- -2.802 -1.386 0.025 RESID 56 (P): ----- -0.159 -2.303 -1.558 -2.275 ----- RESID 57 (D): -0.556 -0.058 -2.827 -2.874 -4.284 0.414 RESID 58 (Y): -1.570 -0.004 -4.537 -3.898 -0.396 0.459 RESID 59 (Y): -0.542 -0.273 ----- -0.722 -1.755 -0.825 RESID 60 (D): -3.536 -0.095 -3.380 -2.431 -3.020 -0.199 RESID 61 (A): -0.380 -0.248 -2.100 -2.712 -3.883 -0.136 RESID 62 (L): -4.337 -0.370 ----- -2.117 -3.619 -0.798 RESID 63 (P): ----- -0.187 -2.667 -2.614 -3.698 ----- RESID 64 (E): 1.156 -0.173 ----- -2.491 -3.902 0.138 RESID 65 (P): ----- -0.311 -1.346 0.604 -4.678 ----- RESID 66 (E): 3.994 0.213 -3.525 -4.107 -3.112 0.095 RESID 67 (D): -0.964 -0.141 -2.163 -1.759 -3.137 -0.182 RESID 68 (D): 0.203 -0.346 -1.994 -1.454 -4.903 -0.023 RESID 69 (E): 4.159 -0.042 -3.491 -2.222 -4.259 -0.273 RESID 70 (N): 0.328 -0.044 -1.282 -2.311 -2.887 -0.682 RESID 71 (D): -0.937 -0.201 -1.872 -2.358 -3.328 -0.047 RESID 72 (M): -0.082 0.260 -0.056 -5.365 -0.374 -0.359 RESID 73 (L): 3.238 -0.835 -4.047 -1.939 -3.844 1.200 RESID 74 (D): -0.389 -0.178 -2.947 -2.147 -2.250 -0.527 RESID 75 (L): -1.947 0.008 -1.437 -3.721 -1.603 -0.297 RESID 76 (A): 4.499 -0.452 -1.129 -1.179 -5.638 0.210 RESID 77 (Y): 1.259 0.091 -2.774 -5.129 -3.644 -0.175 RESID 78 (G): -0.060 ----- -2.199 -0.929 ----- 0.719 RESID 79 (L): -0.138 -0.674 -2.991 -1.547 -2.916 -0.866 RESID 80 (T): -0.234 0.397 -1.519 -2.458 0.454 1.562 RESID 81 (E): -1.976 0.096 -2.647 -3.260 -2.820 0.283 RESID 82 (T): -0.982 1.031 -1.829 -2.401 -3.843 0.140 RESID 83 (S): 1.593 0.804 -3.709 -0.209 -1.591 -0.687 RESID 84 (R): -5.028 0.055 -2.424 -4.571 -1.596 0.603 RESID 88 (Q): ----- 0.189 -2.770 -6.077 -2.175 ----- RESID 90 (K): -2.350 -0.601 -1.850 -2.078 -3.056 0.238 RESID 91 (M): -2.168 -0.236 -1.759 -3.728 -4.846 0.086 RESID 92 (S): -1.170 -0.211 -3.887 -2.966 -2.780 -1.158 RESID 93 (K): 0.329 -0.114 -3.167 -2.505 -3.127 0.333 RESID 94 (D): -2.702 -0.181 -3.185 -2.451 -3.069 0.284 RESID 95 (I): -3.084 0.113 -4.399 -3.188 -4.031 -0.233 RESID 96 (D): -2.287 -0.243 -1.917 -1.909 -0.427 -0.896 RESID 97 (G): 5.445 ----- -3.564 -2.005 ----- 0.925 RESID 98 (I): -0.423 2.458 ----- -3.138 -3.747 -0.467 RESID 99 (R): ----- 0.147 -2.974 -4.385 -2.673 ----- RESID 100 (V): -1.883 -0.377 -3.747 -3.700 -3.803 -0.436 RESID 101 (A): 0.093 0.274 -1.507 -3.493 -1.966 0.298 RESID 102 (L): -1.598 -0.763 ----- 0.979 -6.201 -0.064 RESID 112 (N): ----- 0.049 -1.131 -2.195 -4.305 ----- RESID 113 (D): 0.658 -0.412 -2.041 -1.892 -2.119 -0.105 RESID 114 (F): -1.049 0.006 -4.658 -3.547 -2.914 -0.247 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 78 Average Difference: 0.625 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 88 Average Difference: 0.079 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 2.834 ppm Count: 79 Average Difference: 2.619 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 2.850 ppm Count: 87 Average Difference: 2.534 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 3.243 ppm Count: 82 Average Difference: 2.983 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 78 Average Difference: 0.052 +/- 0.527 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.362 -0.122 RESID 2 (E): C 173.400 173.400 176.147 -2.747 RESID 2 (E): CA 53.400 53.400 56.132 -2.732 RESID 2 (E): CB 27.000 27.000 30.278 -3.278 RESID 3 (E): N 121.200 121.200 124.470 -3.270 RESID 3 (E): HA 4.380 4.380 4.549 -0.169 RESID 3 (E): C 173.000 173.000 175.501 -2.501 RESID 3 (E): CA 54.400 54.400 56.146 -1.746 RESID 3 (E): CB 27.400 27.400 29.898 -2.498 RESID 3 (E): H 8.510 8.510 8.741 -0.231 RESID 4 (L): N 122.400 122.400 123.604 -1.204 RESID 4 (L): HA 4.550 4.550 4.807 -0.257 RESID 4 (L): C 172.900 172.900 175.508 -2.608 RESID 4 (L): CA 50.400 50.400 53.087 -2.687 RESID 4 (L): CB 41.700 41.700 44.937 -3.237 RESID 4 (L): H 8.460 8.460 8.144 0.316 RESID 5 (K): N 119.300 119.300 118.273 1.027 RESID 5 (K): HA 5.420 5.420 5.242 0.178 RESID 5 (K): C 172.400 172.400 174.471 -2.071 RESID 5 (K): CA 52.300 52.300 54.890 -2.590 RESID 5 (K): CB 33.000 33.000 36.807 -3.807 RESID 5 (K): H 8.570 8.570 8.175 0.395 RESID 6 (I): N 116.900 116.900 120.894 -3.994 RESID 6 (I): HA 4.110 4.110 4.534 -0.424 RESID 6 (I): C 169.800 169.800 173.212 -3.412 RESID 6 (I): CA 55.500 55.500 59.513 -4.013 RESID 6 (I): CB 38.000 38.000 41.397 -3.397 RESID 6 (I): H 8.160 8.160 8.856 -0.696 RESID 7 (T): N 123.000 123.000 125.357 -2.357 RESID 7 (T): HA 5.220 5.220 5.129 0.091 RESID 7 (T): C 169.900 169.900 173.515 -3.615 RESID 7 (T): CA 58.400 58.400 61.288 -2.888 RESID 7 (T): CB 68.700 68.700 69.638 -0.938 RESID 7 (T): H 8.520 8.520 8.602 -0.082 RESID 8 (F): N 124.000 124.000 124.586 -0.586 RESID 8 (F): HA 5.150 5.150 5.560 -0.410 RESID 8 (F): C 172.300 172.300 175.266 -2.966 RESID 8 (F): CA 53.600 53.600 55.166 -1.566 RESID 8 (F): CB 40.100 40.100 41.584 -1.484 RESID 8 (F): H 9.290 9.290 9.369 -0.079 RESID 9 (I): N 122.700 122.700 121.949 0.751 RESID 9 (I): HA 4.580 4.580 4.703 -0.123 RESID 9 (I): C 173.600 173.600 176.329 -2.729 RESID 9 (I): CA 58.200 58.200 61.234 -3.034 RESID 9 (I): CB 34.500 34.500 38.188 -3.688 RESID 9 (I): H 9.170 9.170 8.696 0.474 RESID 10 (L): N 126.700 126.700 125.863 0.837 RESID 10 (L): HA 4.320 4.320 4.443 -0.123 RESID 10 (L): C 176.500 176.500 178.334 -1.834 RESID 10 (L): CA 52.200 52.200 54.506 -2.306 RESID 10 (L): CB 37.500 37.500 42.090 -4.590 RESID 10 (L): H 9.100 9.100 8.903 0.197 RESID 11 (K): N 118.900 118.900 122.282 -3.382 RESID 11 (K): HA 3.960 3.960 4.056 -0.096 RESID 11 (K): C 174.100 174.100 177.485 -3.385 RESID 11 (K): CA 57.400 57.400 59.174 -1.774 RESID 11 (K): CB 28.900 28.900 32.429 -3.529 RESID 11 (K): H 8.520 8.520 8.950 -0.430 RESID 12 (D): N 114.400 114.400 116.571 -2.171 RESID 12 (D): HA 4.520 4.520 4.629 -0.109 RESID 12 (D): C 174.500 174.500 176.853 -2.353 RESID 12 (D): CA 50.400 50.400 53.691 -3.291 RESID 12 (D): CB 37.200 37.200 40.640 -3.440 RESID 12 (D): H 7.690 7.690 8.016 -0.326 RESID 13 (G): N 109.200 109.200 107.811 1.389 RESID 13 (G): C 171.600 171.600 174.386 -2.786 RESID 13 (G): CA 42.400 42.400 45.574 -3.174 RESID 13 (G): H 8.100 8.100 7.841 0.259 RESID 14 (S): N 118.000 118.000 116.090 1.910 RESID 14 (S): HA 4.280 4.280 4.430 -0.150 RESID 14 (S): C 169.000 169.000 173.706 -4.706 RESID 14 (S): CA 56.500 56.500 58.355 -1.855 RESID 14 (S): CB 61.000 61.000 64.040 -3.040 RESID 14 (S): H 8.110 8.110 8.024 0.086 RESID 15 (Q): N 116.300 116.300 120.761 -4.461 RESID 15 (Q): HA 5.660 5.660 5.210 0.450 RESID 15 (Q): C 173.500 173.500 176.047 -2.547 RESID 15 (Q): CA 51.700 51.700 55.016 -3.316 RESID 15 (Q): CB 29.000 29.000 30.952 -1.952 RESID 15 (Q): H 8.330 8.330 8.520 -0.190 RESID 16 (K): N 122.500 122.500 124.693 -2.193 RESID 16 (K): HA 4.330 4.330 4.529 -0.199 RESID 16 (K): C 171.300 171.300 174.439 -3.139 RESID 16 (K): CA 51.900 51.900 54.765 -2.865 RESID 16 (K): CB 34.000 34.000 35.509 -1.509 RESID 16 (K): H 8.780 8.780 8.672 0.108 RESID 17 (T): N 120.000 120.000 118.996 1.004 RESID 17 (T): HA 5.220 5.220 4.950 0.270 RESID 17 (T): C 170.500 170.500 173.414 -2.914 RESID 17 (T): CA 58.700 58.700 60.767 -2.067 RESID 17 (T): CB 67.900 67.900 69.629 -1.729 RESID 17 (T): H 8.160 8.160 8.312 -0.152 RESID 18 (Y): N 125.600 125.600 127.167 -1.567 RESID 18 (Y): HA 4.840 4.840 4.714 0.126 RESID 18 (Y): CA 53.000 53.000 55.269 -2.268 RESID 18 (Y): CB 39.100 39.100 41.935 -2.836 RESID 18 (Y): H 9.020 9.020 9.116 -0.096 RESID 19 (E): C 174.200 174.200 175.868 -1.668 RESID 19 (E): CA 52.900 52.900 56.180 -3.280 RESID 19 (E): CB 27.300 27.300 30.209 -2.909 RESID 20 (V): N 119.000 119.000 117.408 1.592 RESID 20 (V): HA 4.840 4.840 4.834 0.006 RESID 20 (V): C 171.200 171.200 174.152 -2.952 RESID 20 (V): CA 56.600 56.600 59.102 -2.502 RESID 20 (V): CB 32.700 32.700 35.393 -2.693 RESID 20 (V): H 9.160 9.160 8.571 0.589 RESID 21 (C): N 117.500 117.500 119.558 -2.058 RESID 21 (C): HA 4.760 4.760 4.695 0.065 RESID 21 (C): C 171.400 171.400 175.015 -3.615 RESID 21 (C): CA 54.900 54.900 57.720 -2.820 RESID 21 (C): CB 27.200 27.200 30.057 -2.857 RESID 21 (C): H 8.720 8.720 9.305 -0.585 RESID 22 (E): N 120.900 120.900 121.332 -0.432 RESID 22 (E): HA 3.410 3.410 4.082 -0.672 RESID 22 (E): C 174.300 174.300 177.225 -2.925 RESID 22 (E): CA 55.100 55.100 58.550 -3.450 RESID 22 (E): CB 26.800 26.800 29.738 -2.938 RESID 22 (E): H 8.540 8.540 8.487 0.053 RESID 23 (G): N 112.400 112.400 115.278 -2.878 RESID 23 (G): C 171.000 171.000 174.674 -3.674 RESID 23 (G): CA 42.400 42.400 45.024 -2.624 RESID 23 (G): H 8.720 8.720 8.883 -0.163 RESID 24 (E): N 119.600 119.600 122.629 -3.029 RESID 24 (E): HA 4.330 4.330 4.356 -0.026 RESID 24 (E): C 174.400 174.400 175.810 -1.410 RESID 24 (E): CA 54.100 54.100 56.993 -2.893 RESID 24 (E): CB 28.100 28.100 30.134 -2.034 RESID 24 (E): H 7.060 7.060 7.826 -0.766 RESID 25 (T): N 113.600 113.600 119.255 -5.655 RESID 25 (T): HA 5.510 5.510 4.526 0.984 RESID 25 (T): C 173.100 173.100 175.817 -2.717 RESID 25 (T): CA 57.000 57.000 61.684 -4.684 RESID 25 (T): CB 68.700 68.700 70.306 -1.606 RESID 25 (T): H 9.080 9.080 8.503 0.577 RESID 26 (I): N 120.300 120.300 123.636 -3.336 RESID 26 (I): HA 3.630 3.630 3.931 -0.301 RESID 26 (I): C 174.700 174.700 177.721 -3.021 RESID 26 (I): CA 63.700 63.700 63.231 0.469 RESID 26 (I): CB 33.000 33.000 36.788 -3.788 RESID 26 (I): H 7.860 7.860 8.077 -0.217 RESID 27 (L): N 117.600 117.600 120.822 -3.222 RESID 27 (L): HA 3.750 3.750 3.912 -0.162 RESID 27 (L): C 174.000 174.000 177.993 -3.993 RESID 27 (L): CA 54.900 54.900 58.557 -3.657 RESID 27 (L): CB 39.300 39.300 41.391 -2.091 RESID 27 (L): H 6.580 6.580 8.336 -1.756 RESID 28 (D): N 120.000 120.000 119.690 0.310 RESID 28 (D): HA 4.250 4.250 4.383 -0.133 RESID 28 (D): C 177.900 177.900 178.729 -0.829 RESID 28 (D): CA 55.000 55.000 57.699 -2.699 RESID 28 (D): CB 36.900 36.900 40.308 -3.408 RESID 28 (D): H 7.880 7.880 8.369 -0.489 RESID 29 (I): N 122.100 122.100 120.617 1.483 RESID 29 (I): HA 3.740 3.740 4.044 -0.304 RESID 29 (I): C 175.700 175.700 177.874 -2.174 RESID 29 (I): CA 62.100 62.100 64.622 -2.522 RESID 29 (I): CB 36.500 36.500 38.123 -1.623 RESID 29 (I): H 8.340 8.340 8.475 -0.135 RESID 30 (A): N 124.100 124.100 123.213 0.887 RESID 30 (A): HA 3.340 3.340 3.735 -0.395 RESID 30 (A): C 177.600 177.600 179.659 -2.059 RESID 30 (A): CA 52.800 52.800 55.429 -2.629 RESID 30 (A): CB 16.800 16.800 18.162 -1.362 RESID 30 (A): H 8.430 8.430 8.492 -0.062 RESID 31 (Q): N 116.000 116.000 116.584 -0.584 RESID 31 (Q): HA 4.160 4.160 4.218 -0.058 RESID 31 (Q): C 178.100 178.100 179.430 -1.330 RESID 31 (Q): CA 56.700 56.700 57.855 -1.155 RESID 31 (Q): CB 25.200 25.200 29.054 -3.854 RESID 31 (Q): H 8.760 8.760 8.709 0.051 RESID 32 (G): N 108.700 108.700 108.988 -0.288 RESID 32 (G): C 171.700 171.700 175.280 -3.580 RESID 32 (G): CA 43.200 43.200 46.968 -3.768 RESID 32 (G): H 8.220 8.220 7.957 0.263 RESID 33 (H): N 115.000 115.000 118.656 -3.656 RESID 33 (H): HA 4.430 4.430 4.609 -0.179 RESID 33 (H): C 169.800 169.800 174.221 -4.421 RESID 33 (H): CA 53.400 53.400 55.983 -2.583 RESID 33 (H): CB 25.500 25.500 30.356 -4.856 RESID 33 (H): H 6.980 6.980 7.915 -0.935 RESID 34 (N): N 113.700 113.700 116.810 -3.110 RESID 34 (N): HA 4.330 4.330 4.329 0.001 RESID 34 (N): C 172.000 172.000 175.150 -3.150 RESID 34 (N): CA 52.100 52.100 54.244 -2.144 RESID 34 (N): CB 34.000 34.000 36.415 -2.415 RESID 34 (N): H 7.700 7.700 7.715 -0.015 RESID 35 (L): N 115.600 115.600 119.075 -3.475 RESID 35 (L): HA 4.250 4.250 4.192 0.058 RESID 35 (L): C 174.900 174.900 177.028 -2.128 RESID 35 (L): CA 51.300 51.300 55.528 -4.228 RESID 35 (L): CB 39.200 39.200 42.248 -3.048 RESID 35 (L): H 7.980 7.980 7.681 0.299 RESID 36 (D): N 120.100 120.100 124.836 -4.736 RESID 36 (D): HA 4.430 4.430 4.597 -0.167 RESID 36 (D): C 171.100 171.100 174.753 -3.653 RESID 36 (D): CA 51.000 51.000 54.669 -3.670 RESID 36 (D): CB 36.200 36.200 40.031 -3.831 RESID 36 (D): H 8.610 8.610 8.689 -0.079 RESID 37 (M): N 123.900 123.900 120.626 3.274 RESID 37 (M): HA 4.280 4.280 4.822 -0.542 RESID 37 (M): C 171.200 171.200 174.179 -2.979 RESID 37 (M): CA 52.800 52.800 55.174 -2.374 RESID 37 (M): CB 33.000 33.000 35.549 -2.549 RESID 37 (M): H 7.670 7.670 7.751 -0.081 RESID 38 (E): N 128.600 128.600 122.021 6.579 RESID 38 (E): HA 4.290 4.290 4.695 -0.405 RESID 38 (E): CA 53.200 53.200 55.321 -2.121 RESID 38 (E): CB 29.400 29.400 33.179 -3.779 RESID 38 (E): H 9.060 9.060 8.572 0.488 RESID 51 (H): C 170.700 170.700 174.739 -4.039 RESID 51 (H): CA 52.800 52.800 53.111 -0.311 RESID 51 (H): CB 27.700 27.700 29.522 -1.822 RESID 53 (I): N 122.200 122.200 119.867 2.333 RESID 53 (I): HA 4.010 4.010 4.879 -0.869 RESID 53 (I): C 174.400 174.400 173.432 0.968 RESID 53 (I): CA 58.700 58.700 58.713 -0.013 RESID 53 (I): CB 36.300 36.300 42.279 -5.979 RESID 53 (I): H 8.800 8.800 8.200 0.600 RESID 54 (V): N 130.200 130.200 125.850 4.350 RESID 54 (V): HA 3.870 3.870 4.783 -0.913 RESID 54 (V): C 172.500 172.500 174.770 -2.270 RESID 54 (V): CA 60.900 60.900 59.646 1.254 RESID 54 (V): CB 29.600 29.600 35.144 -5.544 RESID 54 (V): H 8.380 8.380 8.743 -0.363 RESID 55 (D): N 129.100 129.100 127.040 2.060 RESID 55 (D): HA 4.590 4.590 4.686 -0.096 RESID 55 (D): CA 50.700 50.700 53.648 -2.948 RESID 55 (D): CB 40.500 40.500 42.011 -1.511 RESID 55 (D): H 8.160 8.160 8.125 0.035 RESID 56 (P): HA 4.170 4.170 4.317 -0.147 RESID 56 (P): C 174.900 174.900 176.722 -1.822 RESID 56 (P): CA 63.000 63.000 64.531 -1.531 RESID 56 (P): CB 29.400 29.400 31.718 -2.318 RESID 57 (D): N 117.100 117.100 117.339 -0.239 RESID 57 (D): HA 4.370 4.370 4.405 -0.035 RESID 57 (D): C 174.100 174.100 177.437 -3.337 RESID 57 (D): CA 53.700 53.700 56.794 -3.094 RESID 57 (D): CB 36.800 36.800 41.163 -4.363 RESID 57 (D): H 9.110 9.110 8.752 0.358 RESID 58 (Y): N 115.800 115.800 116.621 -0.821 RESID 58 (Y): HA 4.360 4.360 4.548 -0.188 RESID 58 (Y): C 173.200 173.200 176.665 -3.465 RESID 58 (Y): CA 56.700 56.700 58.252 -1.552 RESID 58 (Y): CB 38.900 38.900 38.962 -0.062 RESID 58 (Y): H 8.190 8.190 7.811 0.379 RESID 59 (Y): N 120.100 120.100 120.844 -0.744 RESID 59 (Y): HA 3.780 3.780 4.189 -0.409 RESID 59 (Y): CA 60.100 60.100 60.010 0.090 RESID 59 (Y): CB 36.400 36.400 38.816 -2.416 RESID 59 (Y): H 7.420 7.420 8.009 -0.589 RESID 60 (D): N 115.200 115.200 119.340 -4.140 RESID 60 (D): HA 4.360 4.360 4.480 -0.120 RESID 60 (D): C 173.100 173.100 176.152 -3.052 RESID 60 (D): CA 53.400 53.400 56.108 -2.708 RESID 60 (D): CB 37.500 37.500 40.385 -2.885 RESID 60 (D): H 8.440 8.440 7.719 0.721 RESID 61 (A): N 120.200 120.200 120.653 -0.453 RESID 61 (A): HA 4.180 4.180 4.492 -0.312 RESID 61 (A): C 175.000 175.000 177.234 -2.234 RESID 61 (A): CA 49.300 49.300 51.665 -2.365 RESID 61 (A): CB 16.200 16.200 19.734 -3.534 RESID 61 (A): H 7.300 7.300 7.964 -0.664 RESID 62 (L): N 118.000 118.000 122.465 -4.465 RESID 62 (L): HA 4.290 4.290 4.690 -0.400 RESID 62 (L): CA 50.100 50.100 52.616 -2.516 RESID 62 (L): CB 38.700 38.700 41.904 -3.204 RESID 62 (L): H 6.680 6.680 7.482 -0.802 RESID 63 (P): HA 4.320 4.320 4.509 -0.189 RESID 63 (P): C 173.500 173.500 176.232 -2.732 RESID 63 (P): CA 59.700 59.700 62.186 -2.486 RESID 63 (P): CB 28.500 28.500 32.345 -3.845 RESID 64 (E): N 124.500 124.500 120.035 4.465 RESID 64 (E): HA 4.180 4.180 4.523 -0.343 RESID 64 (E): CA 52.500 52.500 53.938 -1.438 RESID 64 (E): CB 25.800 25.800 30.114 -4.314 RESID 64 (E): H 8.590 8.590 8.399 0.191 RESID 65 (P): HA 4.170 4.170 4.246 -0.076 RESID 65 (P): C 174.900 174.900 176.881 -1.981 RESID 65 (P): CA 63.000 63.000 63.002 -0.002 RESID 65 (P): CB 28.500 28.500 32.436 -3.936 RESID 66 (E): N 123.300 123.300 119.645 3.655 RESID 66 (E): HA 4.330 4.330 4.085 0.245 RESID 66 (E): C 174.200 174.200 177.398 -3.198 RESID 66 (E): CA 52.500 52.500 56.698 -4.198 RESID 66 (E): CB 27.400 27.400 30.462 -3.062 RESID 66 (E): H 9.080 9.080 8.750 0.330 RESID 67 (D): N 120.100 120.100 120.450 -0.350 RESID 67 (D): HA 4.240 4.240 4.610 -0.370 RESID 67 (D): C 174.900 174.900 177.428 -2.528 RESID 67 (D): CA 55.400 55.400 56.662 -1.262 RESID 67 (D): CB 37.800 37.800 40.911 -3.111 RESID 67 (D): H 8.690 8.690 8.771 -0.081 RESID 68 (D): N 116.800 116.800 116.981 -0.181 RESID 68 (D): HA 4.240 4.240 4.572 -0.332 RESID 68 (D): C 175.500 175.500 177.054 -1.554 RESID 68 (D): CA 54.300 54.300 55.487 -1.187 RESID 68 (D): CB 36.100 36.100 40.872 -4.772 RESID 68 (D): H 8.400 8.400 8.597 -0.197 RESID 69 (E): N 123.600 123.600 119.216 4.384 RESID 69 (E): HA 4.150 4.150 4.179 -0.029 RESID 69 (E): C 175.200 175.200 178.484 -3.284 RESID 69 (E): CA 56.200 56.200 58.581 -2.381 RESID 69 (E): CB 26.000 26.000 30.455 -4.455 RESID 69 (E): H 7.530 7.530 7.776 -0.246 RESID 70 (N): N 119.100 119.100 118.342 0.758 RESID 70 (N): HA 4.360 4.360 4.466 -0.106 RESID 70 (N): C 175.200 175.200 176.144 -0.944 RESID 70 (N): CA 53.700 53.700 55.655 -1.955 RESID 70 (N): CB 34.800 34.800 37.631 -2.831 RESID 70 (N): H 7.960 7.960 8.871 -0.911 RESID 71 (D): N 118.400 118.400 118.164 0.236 RESID 71 (D): HA 4.250 4.250 4.566 -0.316 RESID 71 (D): C 176.000 176.000 177.467 -1.467 RESID 71 (D): CA 54.600 54.600 55.685 -1.085 RESID 71 (D): CB 37.500 37.500 40.661 -3.161 RESID 71 (D): H 8.250 8.250 7.969 0.281 RESID 72 (M): N 117.300 117.300 117.028 0.272 RESID 72 (M): HA 4.370 4.370 4.397 -0.028 RESID 72 (M): C 177.800 177.800 177.424 0.376 RESID 72 (M): CA 53.700 53.700 58.045 -4.345 RESID 72 (M): CB 32.400 32.400 32.999 -0.599 RESID 72 (M): H 7.240 7.240 7.787 -0.547 RESID 73 (L): N 123.000 123.000 120.249 2.751 RESID 73 (L): HA 3.760 3.760 4.323 -0.563 RESID 73 (L): C 175.700 175.700 178.786 -3.086 RESID 73 (L): CA 54.900 54.900 57.152 -2.252 RESID 73 (L): CB 38.100 38.100 41.599 -3.499 RESID 73 (L): H 8.600 8.600 7.340 1.260 RESID 74 (D): N 118.500 118.500 119.291 -0.791 RESID 74 (D): HA 4.340 4.340 4.293 0.047 RESID 74 (D): C 174.700 174.700 177.607 -2.907 RESID 74 (D): CA 54.300 54.300 56.945 -2.645 RESID 74 (D): CB 38.200 38.200 40.895 -2.695 RESID 74 (D): H 7.250 7.250 7.757 -0.507 RESID 75 (L): N 116.300 116.300 117.114 -0.814 RESID 75 (L): HA 4.300 4.300 4.189 0.111 RESID 75 (L): C 174.500 174.500 177.147 -2.647 RESID 75 (L): CA 51.300 51.300 55.435 -4.135 RESID 75 (L): CB 39.600 39.600 41.870 -2.271 RESID 75 (L): H 7.000 7.000 7.715 -0.715 RESID 76 (A): N 124.600 124.600 121.180 3.420 RESID 76 (A): HA 4.100 4.100 4.288 -0.188 RESID 76 (A): C 174.200 174.200 176.583 -2.383 RESID 76 (A): CA 49.500 49.500 51.264 -1.764 RESID 76 (A): CB 15.200 15.200 20.045 -4.845 RESID 76 (A): H 7.590 7.590 7.493 0.097 RESID 77 (Y): N 122.900 122.900 122.602 0.298 RESID 77 (Y): HA 4.430 4.430 4.101 0.329 RESID 77 (Y): C 174.100 174.100 177.120 -3.020 RESID 77 (Y): CA 54.900 54.900 59.187 -4.287 RESID 77 (Y): CB 35.900 35.900 39.113 -3.213 RESID 77 (Y): H 8.150 8.150 8.448 -0.298 RESID 78 (G): N 112.900 112.900 114.377 -1.477 RESID 78 (G): C 171.800 171.800 173.547 -1.747 RESID 78 (G): CA 43.700 43.700 44.739 -1.040 RESID 78 (G): H 8.320 8.320 7.950 0.370 RESID 79 (L): N 119.300 119.300 119.328 -0.028 RESID 79 (L): HA 3.790 3.790 4.224 -0.434 RESID 79 (L): C 174.000 174.000 176.992 -2.992 RESID 79 (L): CA 54.000 54.000 54.961 -0.961 RESID 79 (L): CB 39.900 39.900 42.545 -2.645 RESID 79 (L): H 7.120 7.120 7.871 -0.751 RESID 80 (T): N 118.500 118.500 120.389 -1.889 RESID 80 (T): HA 4.860 4.860 4.432 0.428 RESID 80 (T): C 173.300 173.300 175.176 -1.876 RESID 80 (T): CA 57.600 57.600 60.553 -2.953 RESID 80 (T): CB 71.000 71.000 70.118 0.882 RESID 80 (T): H 9.240 9.240 7.869 1.371 RESID 81 (E): N 118.000 118.000 121.030 -3.030 RESID 81 (E): HA 4.110 4.110 4.176 -0.066 RESID 81 (E): C 173.900 173.900 176.186 -2.286 RESID 81 (E): CA 55.400 55.400 58.153 -2.753 RESID 81 (E): CB 26.700 26.700 29.197 -2.497 RESID 81 (E): H 9.020 9.020 8.739 0.281 RESID 82 (T): N 106.400 106.400 107.821 -1.421 RESID 82 (T): HA 3.950 3.950 2.761 1.189 RESID 82 (T): C 171.700 171.700 173.422 -1.722 RESID 82 (T): CA 56.800 56.800 59.698 -2.898 RESID 82 (T): CB 63.800 63.800 68.128 -4.328 RESID 82 (T): H 7.630 7.630 7.484 0.146 RESID 83 (S): N 121.500 121.500 118.483 3.017 RESID 83 (S): HA 5.080 5.080 4.370 0.710 RESID 83 (S): C 170.900 170.900 173.540 -2.640 RESID 83 (S): CA 59.000 59.000 60.257 -1.257 RESID 83 (S): CB 61.700 61.700 63.868 -2.168 RESID 83 (S): H 6.930 6.930 7.777 -0.847 RESID 84 (R): N 119.300 119.300 121.873 -2.573 RESID 84 (R): HA 4.870 4.870 4.820 0.050 RESID 84 (R): C 172.400 172.400 174.784 -2.384 RESID 84 (R): CA 49.300 49.300 54.627 -5.327 RESID 84 (R): CB 32.400 32.400 35.095 -2.695 RESID 84 (R): H 9.280 9.280 8.991 0.289 RESID 88 (Q): HA 4.430 4.430 4.569 -0.139 RESID 88 (Q): C 172.500 172.500 174.845 -2.345 RESID 88 (Q): CA 51.000 51.000 55.235 -4.235 RESID 88 (Q): CB 27.000 27.000 30.045 -3.045 RESID 90 (K): N 123.700 123.700 125.461 -1.761 RESID 90 (K): HA 4.450 4.450 4.935 -0.485 RESID 90 (K): C 173.500 173.500 175.441 -1.941 RESID 90 (K): CA 51.500 51.500 53.318 -1.818 RESID 90 (K): CB 31.900 31.900 34.609 -2.709 RESID 90 (K): H 8.330 8.330 8.064 0.266 RESID 91 (M): N 118.200 118.200 120.082 -1.882 RESID 91 (M): HA 4.330 4.330 4.622 -0.292 RESID 91 (M): C 174.300 174.300 176.025 -1.725 RESID 91 (M): CA 51.800 51.800 54.809 -3.009 RESID 91 (M): CB 27.200 27.200 31.252 -4.052 RESID 91 (M): H 8.620 8.620 8.338 0.282 RESID 92 (S): N 117.000 117.000 118.355 -1.355 RESID 92 (S): HA 4.610 4.610 4.961 -0.351 RESID 92 (S): C 171.300 171.300 174.980 -3.680 RESID 92 (S): CA 54.000 54.000 56.383 -2.383 RESID 92 (S): CB 63.700 63.700 66.099 -2.399 RESID 92 (S): H 6.970 6.970 8.322 -1.352 RESID 93 (K): N 121.700 121.700 118.763 2.937 RESID 93 (K): HA 3.970 3.970 4.113 -0.143 RESID 93 (K): C 175.200 175.200 177.343 -2.143 RESID 93 (K): CA 56.700 56.700 58.855 -2.155 RESID 93 (K): CB 29.100 29.100 31.902 -2.802 RESID 93 (K): H 9.260 9.260 8.792 0.468 RESID 94 (D): N 116.700 116.700 119.381 -2.681 RESID 94 (D): HA 4.360 4.360 4.686 -0.326 RESID 94 (D): C 174.300 174.300 177.357 -3.057 RESID 94 (D): CA 53.700 53.700 54.929 -1.229 RESID 94 (D): CB 37.900 37.900 41.659 -3.759 RESID 94 (D): H 8.020 8.020 7.679 0.341 RESID 95 (I): N 109.000 109.000 113.878 -4.878 RESID 95 (I): HA 4.660 4.660 4.381 0.279 RESID 95 (I): C 170.600 170.600 175.189 -4.589 RESID 95 (I): CA 57.300 57.300 61.218 -3.918 RESID 95 (I): CB 35.200 35.200 37.860 -2.660 RESID 95 (I): H 7.240 7.240 7.477 -0.237 RESID 96 (D): N 119.800 119.800 122.253 -2.453 RESID 96 (D): HA 4.180 4.180 4.401 -0.221 RESID 96 (D): C 174.900 174.900 176.735 -1.835 RESID 96 (D): CA 53.700 53.700 54.610 -0.910 RESID 96 (D): CB 39.000 39.000 39.471 -0.471 RESID 96 (D): H 6.950 6.950 8.080 -1.130 RESID 97 (G): N 118.500 118.500 113.926 4.574 RESID 97 (G): C 170.500 170.500 173.464 -2.964 RESID 97 (G): CA 42.300 42.300 44.475 -2.175 RESID 97 (G): H 9.210 9.210 8.368 0.842 RESID 98 (I): N 121.300 121.300 121.096 0.204 RESID 98 (I): HA 4.600 4.600 2.403 2.197 RESID 98 (I): CA 58.600 58.600 61.542 -2.942 RESID 98 (I): CB 34.700 34.700 38.635 -3.935 RESID 98 (I): H 7.660 7.660 7.818 -0.158 RESID 99 (R): HA 5.350 5.350 5.280 0.070 RESID 99 (R): C 172.200 172.200 174.987 -2.787 RESID 99 (R): CA 50.100 50.100 54.427 -4.327 RESID 99 (R): CB 30.500 30.500 33.649 -3.149 RESID 100 (V): N 114.900 114.900 116.728 -1.828 RESID 100 (V): HA 4.820 4.820 5.138 -0.318 RESID 100 (V): C 169.600 169.600 173.303 -3.703 RESID 100 (V): CA 55.200 55.200 59.140 -3.940 RESID 100 (V): CB 32.300 32.300 35.984 -3.684 RESID 100 (V): H 8.440 8.440 8.922 -0.482 RESID 101 (A): N 123.400 123.400 123.299 0.101 RESID 101 (A): HA 5.310 5.310 4.819 0.491 RESID 101 (A): C 174.400 174.400 175.399 -0.999 RESID 101 (A): CA 46.800 46.800 50.013 -3.213 RESID 101 (A): CB 18.800 18.800 21.792 -2.992 RESID 101 (A): H 9.040 9.040 8.942 0.098 RESID 102 (L): N 120.600 120.600 121.634 -1.034 RESID 102 (L): HA 4.570 4.570 5.124 -0.554 RESID 102 (L): CA 52.200 52.200 51.897 0.303 RESID 102 (L): CB 37.900 37.900 43.217 -5.317 RESID 102 (L): H 8.260 8.260 8.210 0.050 RESID 112 (N): HA 4.580 4.580 4.776 -0.196 RESID 112 (N): C 171.900 171.900 173.295 -1.395 RESID 112 (N): CA 50.400 50.400 52.656 -2.256 RESID 112 (N): CB 36.700 36.700 40.705 -4.005 RESID 113 (D): N 120.300 120.300 120.493 -0.193 RESID 113 (D): HA 4.440 4.440 4.827 -0.387 RESID 113 (D): C 173.000 173.000 175.038 -2.038 RESID 113 (D): CA 51.600 51.600 54.072 -2.472 RESID 113 (D): CB 38.100 38.100 42.658 -4.558 RESID 113 (D): H 8.040 8.040 8.230 -0.190 RESID 114 (F): N 120.100 120.100 121.623 -1.523 RESID 114 (F): HA 4.610 4.610 4.696 -0.086 RESID 114 (F): C 172.200 172.200 176.739 -4.539 RESID 114 (F): CA 54.900 54.900 57.660 -2.760 RESID 114 (F): CB 36.500 36.500 39.792 -3.292 RESID 114 (F): H 8.110 8.110 8.674 -0.564 N HA C CA CB H RESID 3 (E): -3.270 -0.169 -2.501 -1.746 -2.498 -0.231 RESID 4 (L): -1.204 -0.257 -2.608 -2.687 -3.237 0.316 RESID 5 (K): 1.027 0.178 -2.071 -2.590 -3.807 0.395 RESID 6 (I): -3.994 -0.424 -3.412 -4.013 -3.397 -0.696 RESID 7 (T): -2.357 0.091 -3.615 -2.888 -0.938 -0.082 RESID 8 (F): -0.586 -0.410 -2.966 -1.566 -1.484 -0.079 RESID 9 (I): 0.751 -0.123 -2.729 -3.034 -3.688 0.474 RESID 10 (L): 0.837 -0.123 -1.834 -2.306 -4.590 0.197 RESID 11 (K): -3.382 -0.096 -3.385 -1.774 -3.529 -0.430 RESID 12 (D): -2.171 -0.109 -2.353 -3.291 -3.440 -0.326 RESID 13 (G): 1.389 ----- -2.786 -3.174 ----- 0.259 RESID 14 (S): 1.910 -0.150 -4.706 -1.855 -3.040 0.086 RESID 15 (Q): -4.461 0.450 -2.547 -3.316 -1.952 -0.190 RESID 16 (K): -2.193 -0.199 -3.139 -2.865 -1.509 0.108 RESID 17 (T): 1.004 0.270 -2.914 -2.067 -1.729 -0.152 RESID 18 (Y): -1.567 0.126 ----- -2.268 -2.836 -0.096 RESID 19 (E): ----- ----- -1.668 -3.280 -2.909 ----- RESID 20 (V): 1.592 0.006 -2.952 -2.502 -2.693 0.589 RESID 21 (C): -2.058 0.065 -3.615 -2.820 -2.857 -0.585 RESID 22 (E): -0.432 -0.672 -2.925 -3.450 -2.938 0.053 RESID 23 (G): -2.878 ----- -3.674 -2.624 ----- -0.163 RESID 24 (E): -3.029 -0.026 -1.410 -2.893 -2.034 -0.766 RESID 25 (T): -5.655 0.984 -2.717 -4.684 -1.606 0.577 RESID 26 (I): -3.336 -0.301 -3.021 0.469 -3.788 -0.217 RESID 27 (L): -3.222 -0.162 -3.993 -3.657 -2.091 -1.756 RESID 28 (D): 0.310 -0.133 -0.829 -2.699 -3.408 -0.489 RESID 29 (I): 1.483 -0.304 -2.174 -2.522 -1.623 -0.135 RESID 30 (A): 0.887 -0.395 -2.059 -2.629 -1.362 -0.062 RESID 31 (Q): -0.584 -0.058 -1.330 -1.155 -3.854 0.051 RESID 32 (G): -0.288 ----- -3.580 -3.768 ----- 0.263 RESID 33 (H): -3.656 -0.179 -4.421 -2.583 -4.856 -0.935 RESID 34 (N): -3.110 0.001 -3.150 -2.144 -2.415 -0.015 RESID 35 (L): -3.475 0.058 -2.128 -4.228 -3.048 0.299 RESID 36 (D): -4.736 -0.167 -3.653 -3.670 -3.831 -0.079 RESID 37 (M): 3.274 -0.542 -2.979 -2.374 -2.549 -0.081 RESID 38 (E): 6.579 -0.405 ----- -2.121 -3.779 0.488 RESID 51 (H): ----- ----- -4.039 -0.311 -1.822 ----- RESID 53 (I): 2.333 -0.869 0.968 -0.013 -5.979 0.600 RESID 54 (V): 4.350 -0.913 -2.270 1.254 -5.544 -0.363 RESID 55 (D): 2.060 -0.096 ----- -2.948 -1.511 0.035 RESID 56 (P): ----- -0.147 -1.822 -1.531 -2.318 ----- RESID 57 (D): -0.239 -0.035 -3.337 -3.094 -4.363 0.358 RESID 58 (Y): -0.821 -0.188 -3.465 -1.552 -0.062 0.379 RESID 59 (Y): -0.744 -0.409 ----- 0.090 -2.416 -0.589 RESID 60 (D): -4.140 -0.120 -3.052 -2.708 -2.885 0.721 RESID 61 (A): -0.453 -0.312 -2.234 -2.365 -3.534 -0.664 RESID 62 (L): -4.465 -0.400 ----- -2.516 -3.204 -0.802 RESID 63 (P): ----- -0.189 -2.732 -2.486 -3.845 ----- RESID 64 (E): 4.465 -0.343 ----- -1.438 -4.314 0.191 RESID 65 (P): ----- -0.076 -1.981 -0.002 -3.936 ----- RESID 66 (E): 3.655 0.245 -3.198 -4.198 -3.062 0.330 RESID 67 (D): -0.350 -0.370 -2.528 -1.262 -3.111 -0.081 RESID 68 (D): -0.181 -0.332 -1.554 -1.187 -4.772 -0.197 RESID 69 (E): 4.384 -0.029 -3.284 -2.381 -4.455 -0.246 RESID 70 (N): 0.758 -0.106 -0.944 -1.955 -2.831 -0.911 RESID 71 (D): 0.236 -0.316 -1.467 -1.085 -3.161 0.281 RESID 72 (M): 0.272 -0.028 0.376 -4.345 -0.599 -0.547 RESID 73 (L): 2.751 -0.563 -3.086 -2.252 -3.499 1.260 RESID 74 (D): -0.791 0.047 -2.907 -2.645 -2.695 -0.507 RESID 75 (L): -0.814 0.111 -2.647 -4.135 -2.271 -0.715 RESID 76 (A): 3.420 -0.188 -2.383 -1.764 -4.845 0.097 RESID 77 (Y): 0.298 0.329 -3.020 -4.287 -3.213 -0.298 RESID 78 (G): -1.477 ----- -1.747 -1.040 ----- 0.370 RESID 79 (L): -0.028 -0.434 -2.992 -0.961 -2.645 -0.751 RESID 80 (T): -1.889 0.428 -1.876 -2.953 0.882 1.371 RESID 81 (E): -3.030 -0.066 -2.286 -2.753 -2.497 0.281 RESID 82 (T): -1.421 1.189 -1.722 -2.898 -4.328 0.146 RESID 83 (S): 3.017 0.710 -2.640 -1.257 -2.168 -0.847 RESID 84 (R): -2.573 0.050 -2.384 -5.327 -2.695 0.289 RESID 88 (Q): ----- -0.139 -2.345 -4.235 -3.045 ----- RESID 90 (K): -1.761 -0.485 -1.941 -1.818 -2.709 0.266 RESID 91 (M): -1.882 -0.292 -1.725 -3.009 -4.052 0.282 RESID 92 (S): -1.355 -0.351 -3.680 -2.383 -2.399 -1.352 RESID 93 (K): 2.937 -0.143 -2.143 -2.155 -2.802 0.468 RESID 94 (D): -2.681 -0.326 -3.057 -1.229 -3.759 0.341 RESID 95 (I): -4.878 0.279 -4.589 -3.918 -2.660 -0.237 RESID 96 (D): -2.453 -0.221 -1.835 -0.910 -0.471 -1.130 RESID 97 (G): 4.574 ----- -2.964 -2.175 ----- 0.842 RESID 98 (I): 0.204 2.197 ----- -2.942 -3.935 -0.158 RESID 99 (R): ----- 0.070 -2.787 -4.327 -3.149 ----- RESID 100 (V): -1.828 -0.318 -3.703 -3.940 -3.684 -0.482 RESID 101 (A): 0.101 0.491 -0.999 -3.213 -2.992 0.098 RESID 102 (L): -1.034 -0.554 ----- 0.303 -5.317 0.050 RESID 112 (N): ----- -0.196 -1.395 -2.256 -4.005 ----- RESID 113 (D): -0.193 -0.387 -2.038 -2.472 -4.558 -0.190 RESID 114 (F): -1.523 -0.086 -4.539 -2.760 -3.292 -0.564 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 78 Average Difference: 0.561 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 88 Average Difference: 0.064 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 2.775 ppm Count: 79 Average Difference: 2.590 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 2.719 ppm Count: 87 Average Difference: 2.428 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 3.243 ppm Count: 82 Average Difference: 3.014 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 78 Average Difference: 0.077 +/- 0.540 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.185 0.055 RESID 2 (E): C 173.400 173.400 176.017 -2.617 RESID 2 (E): CA 53.400 53.400 55.584 -2.184 RESID 2 (E): CB 27.000 27.000 30.794 -3.794 RESID 3 (E): N 121.200 121.200 123.122 -1.922 RESID 3 (E): HA 4.380 4.380 4.414 -0.034 RESID 3 (E): C 173.000 173.000 176.004 -3.004 RESID 3 (E): CA 54.400 54.400 56.620 -2.220 RESID 3 (E): CB 27.400 27.400 30.107 -2.707 RESID 3 (E): H 8.510 8.510 8.647 -0.137 RESID 4 (L): N 122.400 122.400 125.624 -3.224 RESID 4 (L): HA 4.550 4.550 4.789 -0.239 RESID 4 (L): C 172.900 172.900 175.064 -2.164 RESID 4 (L): CA 50.400 50.400 53.347 -2.947 RESID 4 (L): CB 41.700 41.700 46.616 -4.916 RESID 4 (L): H 8.460 8.460 8.574 -0.114 RESID 5 (K): N 119.300 119.300 119.453 -0.153 RESID 5 (K): HA 5.420 5.420 5.341 0.079 RESID 5 (K): C 172.400 172.400 174.578 -2.178 RESID 5 (K): CA 52.300 52.300 54.648 -2.348 RESID 5 (K): CB 33.000 33.000 36.722 -3.722 RESID 5 (K): H 8.570 8.570 8.261 0.309 RESID 6 (I): N 116.900 116.900 120.720 -3.820 RESID 6 (I): HA 4.110 4.110 4.520 -0.410 RESID 6 (I): C 169.800 169.800 173.437 -3.637 RESID 6 (I): CA 55.500 55.500 59.747 -4.247 RESID 6 (I): CB 38.000 38.000 41.109 -3.109 RESID 6 (I): H 8.160 8.160 8.832 -0.672 RESID 7 (T): N 123.000 123.000 125.698 -2.698 RESID 7 (T): HA 5.220 5.220 4.993 0.227 RESID 7 (T): C 169.900 169.900 173.767 -3.867 RESID 7 (T): CA 58.400 58.400 61.944 -3.544 RESID 7 (T): CB 68.700 68.700 69.340 -0.640 RESID 7 (T): H 8.520 8.520 8.710 -0.190 RESID 8 (F): N 124.000 124.000 124.764 -0.764 RESID 8 (F): HA 5.150 5.150 5.470 -0.320 RESID 8 (F): C 172.300 172.300 174.881 -2.581 RESID 8 (F): CA 53.600 53.600 55.352 -1.752 RESID 8 (F): CB 40.100 40.100 41.836 -1.736 RESID 8 (F): H 9.290 9.290 9.197 0.093 RESID 9 (I): N 122.700 122.700 122.380 0.320 RESID 9 (I): HA 4.580 4.580 4.873 -0.293 RESID 9 (I): C 173.600 173.600 175.868 -2.268 RESID 9 (I): CA 58.200 58.200 59.208 -1.008 RESID 9 (I): CB 34.500 34.500 37.541 -3.041 RESID 9 (I): H 9.170 9.170 8.751 0.419 RESID 10 (L): N 126.700 126.700 127.405 -0.705 RESID 10 (L): HA 4.320 4.320 4.214 0.106 RESID 10 (L): C 176.500 176.500 178.469 -1.969 RESID 10 (L): CA 52.200 52.200 55.559 -3.359 RESID 10 (L): CB 37.500 37.500 41.746 -4.246 RESID 10 (L): H 9.100 9.100 9.107 -0.007 RESID 11 (K): N 118.900 118.900 122.748 -3.848 RESID 11 (K): HA 3.960 3.960 4.054 -0.094 RESID 11 (K): C 174.100 174.100 177.640 -3.540 RESID 11 (K): CA 57.400 57.400 59.303 -1.903 RESID 11 (K): CB 28.900 28.900 32.227 -3.327 RESID 11 (K): H 8.520 8.520 8.976 -0.456 RESID 12 (D): N 114.400 114.400 116.018 -1.618 RESID 12 (D): HA 4.520 4.520 4.600 -0.080 RESID 12 (D): C 174.500 174.500 177.022 -2.522 RESID 12 (D): CA 50.400 50.400 53.894 -3.494 RESID 12 (D): CB 37.200 37.200 40.782 -3.583 RESID 12 (D): H 7.690 7.690 7.891 -0.201 RESID 13 (G): N 109.200 109.200 107.354 1.846 RESID 13 (G): C 171.600 171.600 174.314 -2.714 RESID 13 (G): CA 42.400 42.400 45.193 -2.793 RESID 13 (G): H 8.100 8.100 7.924 0.176 RESID 14 (S): N 118.000 118.000 115.931 2.069 RESID 14 (S): HA 4.280 4.280 4.352 -0.072 RESID 14 (S): C 169.000 169.000 173.823 -4.823 RESID 14 (S): CA 56.500 56.500 58.781 -2.281 RESID 14 (S): CB 61.000 61.000 63.816 -2.816 RESID 14 (S): H 8.110 8.110 7.954 0.156 RESID 15 (Q): N 116.300 116.300 120.740 -4.440 RESID 15 (Q): HA 5.660 5.660 5.288 0.372 RESID 15 (Q): C 173.500 173.500 175.944 -2.444 RESID 15 (Q): CA 51.700 51.700 54.988 -3.288 RESID 15 (Q): CB 29.000 29.000 31.752 -2.752 RESID 15 (Q): H 8.330 8.330 8.511 -0.181 RESID 16 (K): N 122.500 122.500 124.716 -2.216 RESID 16 (K): HA 4.330 4.330 4.647 -0.317 RESID 16 (K): C 171.300 171.300 174.510 -3.210 RESID 16 (K): CA 51.900 51.900 55.404 -3.504 RESID 16 (K): CB 34.000 34.000 35.342 -1.342 RESID 16 (K): H 8.780 8.780 8.809 -0.029 RESID 17 (T): N 120.000 120.000 120.007 -0.007 RESID 17 (T): HA 5.220 5.220 4.941 0.279 RESID 17 (T): C 170.500 170.500 173.731 -3.231 RESID 17 (T): CA 58.700 58.700 61.153 -2.453 RESID 17 (T): CB 67.900 67.900 69.449 -1.549 RESID 17 (T): H 8.160 8.160 8.489 -0.329 RESID 18 (Y): N 125.600 125.600 128.099 -2.499 RESID 18 (Y): HA 4.840 4.840 4.722 0.118 RESID 18 (Y): CA 53.000 53.000 54.969 -1.969 RESID 18 (Y): CB 39.100 39.100 41.700 -2.600 RESID 18 (Y): H 9.020 9.020 9.007 0.013 RESID 19 (E): C 174.200 174.200 176.029 -1.829 RESID 19 (E): CA 52.900 52.900 56.285 -3.385 RESID 19 (E): CB 27.300 27.300 30.068 -2.768 RESID 20 (V): N 119.000 119.000 118.317 0.683 RESID 20 (V): HA 4.840 4.840 4.798 0.042 RESID 20 (V): C 171.200 171.200 174.034 -2.834 RESID 20 (V): CA 56.600 56.600 59.513 -2.913 RESID 20 (V): CB 32.700 32.700 34.736 -2.036 RESID 20 (V): H 9.160 9.160 8.549 0.611 RESID 21 (C): N 117.500 117.500 118.981 -1.481 RESID 21 (C): HA 4.760 4.760 5.342 -0.582 RESID 21 (C): C 171.400 171.400 174.343 -2.943 RESID 21 (C): CA 54.900 54.900 56.130 -1.230 RESID 21 (C): CB 27.200 27.200 30.668 -3.468 RESID 21 (C): H 8.720 8.720 8.449 0.271 RESID 22 (E): N 120.900 120.900 124.276 -3.376 RESID 22 (E): HA 3.410 3.410 3.912 -0.502 RESID 22 (E): C 174.300 174.300 176.775 -2.475 RESID 22 (E): CA 55.100 55.100 59.037 -3.937 RESID 22 (E): CB 26.800 26.800 29.898 -3.098 RESID 22 (E): H 8.540 8.540 8.114 0.426 RESID 23 (G): N 112.400 112.400 114.727 -2.327 RESID 23 (G): C 171.000 171.000 175.045 -4.045 RESID 23 (G): CA 42.400 42.400 44.972 -2.572 RESID 23 (G): H 8.720 8.720 8.695 0.025 RESID 24 (E): N 119.600 119.600 122.293 -2.693 RESID 24 (E): HA 4.330 4.330 4.558 -0.228 RESID 24 (E): C 174.400 174.400 175.691 -1.291 RESID 24 (E): CA 54.100 54.100 56.209 -2.108 RESID 24 (E): CB 28.100 28.100 30.193 -2.093 RESID 24 (E): H 7.060 7.060 7.791 -0.731 RESID 25 (T): N 113.600 113.600 115.666 -2.066 RESID 25 (T): HA 5.510 5.510 4.641 0.869 RESID 25 (T): C 173.100 173.100 175.280 -2.180 RESID 25 (T): CA 57.000 57.000 60.791 -3.791 RESID 25 (T): CB 68.700 68.700 70.970 -2.270 RESID 25 (T): H 9.080 9.080 8.421 0.659 RESID 26 (I): N 120.300 120.300 124.674 -4.374 RESID 26 (I): HA 3.630 3.630 3.959 -0.329 RESID 26 (I): C 174.700 174.700 177.800 -3.100 RESID 26 (I): CA 63.700 63.700 63.529 0.171 RESID 26 (I): CB 33.000 33.000 37.050 -4.050 RESID 26 (I): H 7.860 7.860 9.217 -1.357 RESID 27 (L): N 117.600 117.600 122.187 -4.587 RESID 27 (L): HA 3.750 3.750 3.895 -0.145 RESID 27 (L): C 174.000 174.000 178.376 -4.376 RESID 27 (L): CA 54.900 54.900 58.724 -3.824 RESID 27 (L): CB 39.300 39.300 41.610 -2.310 RESID 27 (L): H 6.580 6.580 8.240 -1.660 RESID 28 (D): N 120.000 120.000 117.871 2.129 RESID 28 (D): HA 4.250 4.250 4.396 -0.146 RESID 28 (D): C 177.900 177.900 178.481 -0.581 RESID 28 (D): CA 55.000 55.000 57.694 -2.694 RESID 28 (D): CB 36.900 36.900 40.877 -3.977 RESID 28 (D): H 7.880 7.880 8.522 -0.642 RESID 29 (I): N 122.100 122.100 119.867 2.233 RESID 29 (I): HA 3.740 3.740 3.986 -0.246 RESID 29 (I): C 175.700 175.700 177.933 -2.233 RESID 29 (I): CA 62.100 62.100 64.676 -2.576 RESID 29 (I): CB 36.500 36.500 38.066 -1.566 RESID 29 (I): H 8.340 8.340 8.301 0.039 RESID 30 (A): N 124.100 124.100 123.623 0.477 RESID 30 (A): HA 3.340 3.340 3.713 -0.373 RESID 30 (A): C 177.600 177.600 179.622 -2.022 RESID 30 (A): CA 52.800 52.800 55.561 -2.761 RESID 30 (A): CB 16.800 16.800 18.155 -1.355 RESID 30 (A): H 8.430 8.430 8.416 0.014 RESID 31 (Q): N 116.000 116.000 116.774 -0.774 RESID 31 (Q): HA 4.160 4.160 4.266 -0.106 RESID 31 (Q): C 178.100 178.100 178.582 -0.482 RESID 31 (Q): CA 56.700 56.700 57.634 -0.934 RESID 31 (Q): CB 25.200 25.200 28.484 -3.284 RESID 31 (Q): H 8.760 8.760 8.298 0.462 RESID 32 (G): N 108.700 108.700 107.405 1.295 RESID 32 (G): C 171.700 171.700 175.149 -3.449 RESID 32 (G): CA 43.200 43.200 46.004 -2.804 RESID 32 (G): H 8.220 8.220 7.684 0.536 RESID 33 (H): N 115.000 115.000 119.259 -4.259 RESID 33 (H): HA 4.430 4.430 4.703 -0.273 RESID 33 (H): C 169.800 169.800 174.291 -4.491 RESID 33 (H): CA 53.400 53.400 56.020 -2.620 RESID 33 (H): CB 25.500 25.500 30.817 -5.317 RESID 33 (H): H 6.980 6.980 8.025 -1.045 RESID 34 (N): N 113.700 113.700 114.906 -1.206 RESID 34 (N): HA 4.330 4.330 4.365 -0.035 RESID 34 (N): C 172.000 172.000 174.969 -2.969 RESID 34 (N): CA 52.100 52.100 53.695 -1.595 RESID 34 (N): CB 34.000 34.000 36.309 -2.309 RESID 34 (N): H 7.700 7.700 7.653 0.047 RESID 35 (L): N 115.600 115.600 118.682 -3.082 RESID 35 (L): HA 4.250 4.250 4.181 0.069 RESID 35 (L): C 174.900 174.900 177.352 -2.452 RESID 35 (L): CA 51.300 51.300 55.328 -4.028 RESID 35 (L): CB 39.200 39.200 42.273 -3.073 RESID 35 (L): H 7.980 7.980 7.735 0.245 RESID 36 (D): N 120.100 120.100 124.662 -4.562 RESID 36 (D): HA 4.430 4.430 4.621 -0.191 RESID 36 (D): C 171.100 171.100 174.781 -3.681 RESID 36 (D): CA 51.000 51.000 54.285 -3.285 RESID 36 (D): CB 36.200 36.200 39.407 -3.207 RESID 36 (D): H 8.610 8.610 8.707 -0.097 RESID 37 (M): N 123.900 123.900 116.781 7.119 RESID 37 (M): HA 4.280 4.280 4.860 -0.580 RESID 37 (M): C 171.200 171.200 174.952 -3.752 RESID 37 (M): CA 52.800 52.800 54.273 -1.473 RESID 37 (M): CB 33.000 33.000 35.574 -2.574 RESID 37 (M): H 7.670 7.670 7.805 -0.135 RESID 38 (E): N 128.600 128.600 122.805 5.795 RESID 38 (E): HA 4.290 4.290 4.552 -0.262 RESID 38 (E): CA 53.200 53.200 56.009 -2.809 RESID 38 (E): CB 29.400 29.400 29.065 0.335 RESID 38 (E): H 9.060 9.060 9.017 0.043 RESID 51 (H): C 170.700 170.700 173.529 -2.829 RESID 51 (H): CA 52.800 52.800 55.491 -2.691 RESID 51 (H): CB 27.700 27.700 28.976 -1.276 RESID 53 (I): N 122.200 122.200 121.357 0.843 RESID 53 (I): HA 4.010 4.010 4.809 -0.799 RESID 53 (I): C 174.400 174.400 173.753 0.647 RESID 53 (I): CA 58.700 58.700 58.230 0.470 RESID 53 (I): CB 36.300 36.300 41.673 -5.373 RESID 53 (I): H 8.800 8.800 8.421 0.379 RESID 54 (V): N 130.200 130.200 125.697 4.503 RESID 54 (V): HA 3.870 3.870 4.595 -0.725 RESID 54 (V): C 172.500 172.500 174.904 -2.404 RESID 54 (V): CA 60.900 60.900 59.479 1.421 RESID 54 (V): CB 29.600 29.600 34.963 -5.363 RESID 54 (V): H 8.380 8.380 8.639 -0.259 RESID 55 (D): N 129.100 129.100 127.777 1.323 RESID 55 (D): HA 4.590 4.590 4.670 -0.080 RESID 55 (D): CA 50.700 50.700 53.476 -2.776 RESID 55 (D): CB 40.500 40.500 41.766 -1.266 RESID 55 (D): H 8.160 8.160 8.086 0.074 RESID 56 (P): HA 4.170 4.170 4.336 -0.166 RESID 56 (P): C 174.900 174.900 177.514 -2.614 RESID 56 (P): CA 63.000 63.000 64.736 -1.736 RESID 56 (P): CB 29.400 29.400 31.770 -2.370 RESID 57 (D): N 117.100 117.100 118.269 -1.169 RESID 57 (D): HA 4.370 4.370 4.391 -0.021 RESID 57 (D): C 174.100 174.100 177.215 -3.115 RESID 57 (D): CA 53.700 53.700 56.622 -2.922 RESID 57 (D): CB 36.800 36.800 40.598 -3.798 RESID 57 (D): H 9.110 9.110 8.852 0.258 RESID 58 (Y): N 115.800 115.800 116.643 -0.843 RESID 58 (Y): HA 4.360 4.360 4.490 -0.130 RESID 58 (Y): C 173.200 173.200 177.874 -4.674 RESID 58 (Y): CA 56.700 56.700 59.665 -2.965 RESID 58 (Y): CB 38.900 38.900 39.239 -0.339 RESID 58 (Y): H 8.190 8.190 7.738 0.452 RESID 59 (Y): N 120.100 120.100 121.034 -0.934 RESID 59 (Y): HA 3.780 3.780 4.220 -0.440 RESID 59 (Y): CA 60.100 60.100 59.358 0.742 RESID 59 (Y): CB 36.400 36.400 38.227 -1.827 RESID 59 (Y): H 7.420 7.420 8.077 -0.657 RESID 60 (D): N 115.200 115.200 117.234 -2.034 RESID 60 (D): HA 4.360 4.360 4.400 -0.040 RESID 60 (D): C 173.100 173.100 176.347 -3.247 RESID 60 (D): CA 53.400 53.400 55.663 -2.263 RESID 60 (D): CB 37.500 37.500 40.738 -3.238 RESID 60 (D): H 8.440 8.440 8.089 0.351 RESID 61 (A): N 120.200 120.200 121.337 -1.137 RESID 61 (A): HA 4.180 4.180 4.489 -0.309 RESID 61 (A): C 175.000 175.000 177.079 -2.079 RESID 61 (A): CA 49.300 49.300 51.715 -2.415 RESID 61 (A): CB 16.200 16.200 19.418 -3.218 RESID 61 (A): H 7.300 7.300 7.414 -0.114 RESID 62 (L): N 118.000 118.000 120.050 -2.050 RESID 62 (L): HA 4.290 4.290 4.733 -0.443 RESID 62 (L): CA 50.100 50.100 51.804 -1.704 RESID 62 (L): CB 38.700 38.700 43.728 -5.028 RESID 62 (L): H 6.680 6.680 7.415 -0.735 RESID 63 (P): HA 4.320 4.320 4.517 -0.197 RESID 63 (P): C 173.500 173.500 175.712 -2.212 RESID 63 (P): CA 59.700 59.700 62.317 -2.617 RESID 63 (P): CB 28.500 28.500 32.502 -4.002 RESID 64 (E): N 124.500 124.500 119.346 5.154 RESID 64 (E): HA 4.180 4.180 4.525 -0.345 RESID 64 (E): CA 52.500 52.500 54.024 -1.524 RESID 64 (E): CB 25.800 25.800 30.215 -4.415 RESID 64 (E): H 8.590 8.590 8.271 0.319 RESID 65 (P): HA 4.170 4.170 4.526 -0.356 RESID 65 (P): C 174.900 174.900 176.386 -1.486 RESID 65 (P): CA 63.000 63.000 62.384 0.616 RESID 65 (P): CB 28.500 28.500 32.802 -4.302 RESID 66 (E): N 123.300 123.300 119.513 3.787 RESID 66 (E): HA 4.330 4.330 4.069 0.261 RESID 66 (E): C 174.200 174.200 177.436 -3.236 RESID 66 (E): CA 52.500 52.500 56.918 -4.418 RESID 66 (E): CB 27.400 27.400 30.317 -2.917 RESID 66 (E): H 9.080 9.080 8.431 0.649 RESID 67 (D): N 120.100 120.100 121.145 -1.045 RESID 67 (D): HA 4.240 4.240 4.532 -0.292 RESID 67 (D): C 174.900 174.900 176.371 -1.471 RESID 67 (D): CA 55.400 55.400 56.608 -1.208 RESID 67 (D): CB 37.800 37.800 40.804 -3.004 RESID 67 (D): H 8.690 8.690 8.655 0.035 RESID 68 (D): N 116.800 116.800 116.529 0.271 RESID 68 (D): HA 4.240 4.240 4.529 -0.289 RESID 68 (D): C 175.500 175.500 177.093 -1.593 RESID 68 (D): CA 54.300 54.300 55.604 -1.304 RESID 68 (D): CB 36.100 36.100 41.261 -5.160 RESID 68 (D): H 8.400 8.400 8.505 -0.105 RESID 69 (E): N 123.600 123.600 118.781 4.819 RESID 69 (E): HA 4.150 4.150 4.150 -0.000 RESID 69 (E): C 175.200 175.200 178.475 -3.275 RESID 69 (E): CA 56.200 56.200 58.622 -2.422 RESID 69 (E): CB 26.000 26.000 30.327 -4.327 RESID 69 (E): H 7.530 7.530 7.856 -0.326 RESID 70 (N): N 119.100 119.100 118.675 0.425 RESID 70 (N): HA 4.360 4.360 4.527 -0.167 RESID 70 (N): C 175.200 175.200 176.288 -1.088 RESID 70 (N): CA 53.700 53.700 55.396 -1.696 RESID 70 (N): CB 34.800 34.800 37.598 -2.798 RESID 70 (N): H 7.960 7.960 8.796 -0.836 RESID 71 (D): N 118.400 118.400 119.543 -1.143 RESID 71 (D): HA 4.250 4.250 4.430 -0.180 RESID 71 (D): C 176.000 176.000 177.549 -1.549 RESID 71 (D): CA 54.600 54.600 56.242 -1.642 RESID 71 (D): CB 37.500 37.500 40.585 -3.085 RESID 71 (D): H 8.250 8.250 8.288 -0.038 RESID 72 (M): N 117.300 117.300 116.381 0.919 RESID 72 (M): HA 4.370 4.370 4.232 0.138 RESID 72 (M): C 177.800 177.800 177.006 0.794 RESID 72 (M): CA 53.700 53.700 57.806 -4.106 RESID 72 (M): CB 32.400 32.400 32.888 -0.488 RESID 72 (M): H 7.240 7.240 7.499 -0.259 RESID 73 (L): N 123.000 123.000 116.104 6.896 RESID 73 (L): HA 3.760 3.760 4.429 -0.669 RESID 73 (L): C 175.700 175.700 178.909 -3.209 RESID 73 (L): CA 54.900 54.900 56.110 -1.210 RESID 73 (L): CB 38.100 38.100 42.452 -4.352 RESID 73 (L): H 8.600 8.600 7.129 1.471 RESID 74 (D): N 118.500 118.500 119.384 -0.884 RESID 74 (D): HA 4.340 4.340 4.425 -0.085 RESID 74 (D): C 174.700 174.700 178.033 -3.333 RESID 74 (D): CA 54.300 54.300 57.020 -2.720 RESID 74 (D): CB 38.200 38.200 40.751 -2.551 RESID 74 (D): H 7.250 7.250 7.798 -0.548 RESID 75 (L): N 116.300 116.300 118.304 -2.004 RESID 75 (L): HA 4.300 4.300 4.248 0.052 RESID 75 (L): C 174.500 174.500 177.141 -2.641 RESID 75 (L): CA 51.300 51.300 55.513 -4.213 RESID 75 (L): CB 39.600 39.600 41.839 -2.239 RESID 75 (L): H 7.000 7.000 7.378 -0.378 RESID 76 (A): N 124.600 124.600 121.282 3.318 RESID 76 (A): HA 4.100 4.100 4.257 -0.157 RESID 76 (A): C 174.200 174.200 176.065 -1.865 RESID 76 (A): CA 49.500 49.500 51.334 -1.834 RESID 76 (A): CB 15.200 15.200 20.072 -4.872 RESID 76 (A): H 7.590 7.590 7.654 -0.064 RESID 77 (Y): N 122.900 122.900 124.487 -1.587 RESID 77 (Y): HA 4.430 4.430 4.352 0.078 RESID 77 (Y): C 174.100 174.100 176.965 -2.865 RESID 77 (Y): CA 54.900 54.900 59.188 -4.288 RESID 77 (Y): CB 35.900 35.900 39.328 -3.428 RESID 77 (Y): H 8.150 8.150 8.384 -0.234 RESID 78 (G): N 112.900 112.900 112.788 0.112 RESID 78 (G): C 171.800 171.800 174.039 -2.239 RESID 78 (G): CA 43.700 43.700 44.970 -1.270 RESID 78 (G): H 8.320 8.320 8.125 0.195 RESID 79 (L): N 119.300 119.300 118.419 0.881 RESID 79 (L): HA 3.790 3.790 4.250 -0.460 RESID 79 (L): C 174.000 174.000 176.070 -2.070 RESID 79 (L): CA 54.000 54.000 55.326 -1.326 RESID 79 (L): CB 39.900 39.900 42.969 -3.069 RESID 79 (L): H 7.120 7.120 7.849 -0.729 RESID 80 (T): N 118.500 118.500 117.970 0.530 RESID 80 (T): HA 4.860 4.860 4.441 0.419 RESID 80 (T): C 173.300 173.300 175.576 -2.276 RESID 80 (T): CA 57.600 57.600 60.810 -3.210 RESID 80 (T): CB 71.000 71.000 69.808 1.192 RESID 80 (T): H 9.240 9.240 7.895 1.345 RESID 81 (E): N 118.000 118.000 120.058 -2.058 RESID 81 (E): HA 4.110 4.110 4.150 -0.040 RESID 81 (E): C 173.900 173.900 176.727 -2.827 RESID 81 (E): CA 55.400 55.400 58.628 -3.228 RESID 81 (E): CB 26.700 26.700 29.479 -2.779 RESID 81 (E): H 9.020 9.020 8.869 0.151 RESID 82 (T): N 106.400 106.400 105.087 1.313 RESID 82 (T): HA 3.950 3.950 4.108 -0.158 RESID 82 (T): C 171.700 171.700 173.194 -1.494 RESID 82 (T): CA 56.800 56.800 60.431 -3.631 RESID 82 (T): CB 63.800 63.800 68.515 -4.715 RESID 82 (T): H 7.630 7.630 7.544 0.086 RESID 83 (S): N 121.500 121.500 118.997 2.503 RESID 83 (S): HA 5.080 5.080 4.482 0.598 RESID 83 (S): C 170.900 170.900 173.389 -2.489 RESID 83 (S): CA 59.000 59.000 59.155 -0.155 RESID 83 (S): CB 61.700 61.700 63.937 -2.237 RESID 83 (S): H 6.930 6.930 7.580 -0.650 RESID 84 (R): N 119.300 119.300 126.043 -6.743 RESID 84 (R): HA 4.870 4.870 4.714 0.156 RESID 84 (R): C 172.400 172.400 174.258 -1.858 RESID 84 (R): CA 49.300 49.300 54.826 -5.526 RESID 84 (R): CB 32.400 32.400 33.004 -0.604 RESID 84 (R): H 9.280 9.280 8.697 0.583 RESID 88 (Q): HA 4.430 4.430 4.245 0.185 RESID 88 (Q): C 172.500 172.500 174.692 -2.192 RESID 88 (Q): CA 51.000 51.000 56.859 -5.859 RESID 88 (Q): CB 27.000 27.000 29.243 -2.243 RESID 90 (K): N 123.700 123.700 126.861 -3.161 RESID 90 (K): HA 4.450 4.450 4.916 -0.466 RESID 90 (K): C 173.500 173.500 175.535 -2.035 RESID 90 (K): CA 51.500 51.500 53.840 -2.340 RESID 90 (K): CB 31.900 31.900 34.292 -2.393 RESID 90 (K): H 8.330 8.330 8.229 0.101 RESID 91 (M): N 118.200 118.200 120.322 -2.122 RESID 91 (M): HA 4.330 4.330 4.654 -0.324 RESID 91 (M): C 174.300 174.300 176.241 -1.941 RESID 91 (M): CA 51.800 51.800 55.065 -3.265 RESID 91 (M): CB 27.200 27.200 31.606 -4.406 RESID 91 (M): H 8.620 8.620 8.659 -0.039 RESID 92 (S): N 117.000 117.000 117.353 -0.353 RESID 92 (S): HA 4.610 4.610 4.849 -0.239 RESID 92 (S): C 171.300 171.300 174.705 -3.405 RESID 92 (S): CA 54.000 54.000 57.148 -3.148 RESID 92 (S): CB 63.700 63.700 66.171 -2.471 RESID 92 (S): H 6.970 6.970 8.003 -1.033 RESID 93 (K): N 121.700 121.700 118.561 3.139 RESID 93 (K): HA 3.970 3.970 4.050 -0.080 RESID 93 (K): C 175.200 175.200 177.268 -2.068 RESID 93 (K): CA 56.700 56.700 58.972 -2.272 RESID 93 (K): CB 29.100 29.100 31.826 -2.726 RESID 93 (K): H 9.260 9.260 8.693 0.567 RESID 94 (D): N 116.700 116.700 119.951 -3.251 RESID 94 (D): HA 4.360 4.360 4.569 -0.209 RESID 94 (D): C 174.300 174.300 177.426 -3.126 RESID 94 (D): CA 53.700 53.700 56.267 -2.567 RESID 94 (D): CB 37.900 37.900 41.243 -3.344 RESID 94 (D): H 8.020 8.020 7.727 0.293 RESID 95 (I): N 109.000 109.000 112.970 -3.970 RESID 95 (I): HA 4.660 4.660 4.482 0.178 RESID 95 (I): C 170.600 170.600 175.188 -4.588 RESID 95 (I): CA 57.300 57.300 60.571 -3.271 RESID 95 (I): CB 35.200 35.200 38.366 -3.166 RESID 95 (I): H 7.240 7.240 7.553 -0.313 RESID 96 (D): N 119.800 119.800 123.190 -3.390 RESID 96 (D): HA 4.180 4.180 4.427 -0.247 RESID 96 (D): C 174.900 174.900 176.670 -1.770 RESID 96 (D): CA 53.700 53.700 54.675 -0.975 RESID 96 (D): CB 39.000 39.000 39.316 -0.316 RESID 96 (D): H 6.950 6.950 7.858 -0.908 RESID 97 (G): N 118.500 118.500 112.839 5.661 RESID 97 (G): C 170.500 170.500 173.770 -3.270 RESID 97 (G): CA 42.300 42.300 44.432 -2.132 RESID 97 (G): H 9.210 9.210 8.310 0.900 RESID 98 (I): N 121.300 121.300 121.223 0.077 RESID 98 (I): HA 4.600 4.600 2.266 2.334 RESID 98 (I): CA 58.600 58.600 61.795 -3.195 RESID 98 (I): CB 34.700 34.700 38.738 -4.038 RESID 98 (I): H 7.660 7.660 7.978 -0.318 RESID 99 (R): HA 5.350 5.350 5.275 0.075 RESID 99 (R): C 172.200 172.200 175.228 -3.028 RESID 99 (R): CA 50.100 50.100 54.417 -4.317 RESID 99 (R): CB 30.500 30.500 33.203 -2.703 RESID 100 (V): N 114.900 114.900 116.995 -2.095 RESID 100 (V): HA 4.820 4.820 5.136 -0.316 RESID 100 (V): C 169.600 169.600 173.309 -3.709 RESID 100 (V): CA 55.200 55.200 59.054 -3.854 RESID 100 (V): CB 32.300 32.300 35.929 -3.629 RESID 100 (V): H 8.440 8.440 8.730 -0.290 RESID 101 (A): N 123.400 123.400 123.074 0.326 RESID 101 (A): HA 5.310 5.310 5.077 0.233 RESID 101 (A): C 174.400 174.400 176.625 -2.225 RESID 101 (A): CA 46.800 46.800 50.063 -3.264 RESID 101 (A): CB 18.800 18.800 22.274 -3.474 RESID 101 (A): H 9.040 9.040 8.803 0.237 RESID 102 (L): N 120.600 120.600 119.362 1.238 RESID 102 (L): HA 4.570 4.570 4.960 -0.390 RESID 102 (L): CA 52.200 52.200 54.704 -2.504 RESID 102 (L): CB 37.900 37.900 41.796 -3.896 RESID 102 (L): H 8.260 8.260 8.616 -0.356 RESID 112 (N): HA 4.580 4.580 4.409 0.171 RESID 112 (N): C 171.900 171.900 174.164 -2.264 RESID 112 (N): CA 50.400 50.400 53.528 -3.128 RESID 112 (N): CB 36.700 36.700 37.557 -0.857 RESID 113 (D): N 120.300 120.300 120.411 -0.111 RESID 113 (D): HA 4.440 4.440 4.395 0.045 RESID 113 (D): C 173.000 173.000 175.612 -2.612 RESID 113 (D): CA 51.600 51.600 54.400 -2.800 RESID 113 (D): CB 38.100 38.100 41.591 -3.491 RESID 113 (D): H 8.040 8.040 8.235 -0.195 RESID 114 (F): N 120.100 120.100 119.743 0.357 RESID 114 (F): HA 4.610 4.610 4.681 -0.071 RESID 114 (F): C 172.200 172.200 176.207 -4.007 RESID 114 (F): CA 54.900 54.900 58.491 -3.591 RESID 114 (F): CB 36.500 36.500 39.636 -3.136 RESID 114 (F): H 8.110 8.110 8.569 -0.459 N HA C CA CB H RESID 3 (E): -1.922 -0.034 -3.004 -2.220 -2.707 -0.137 RESID 4 (L): -3.224 -0.239 -2.164 -2.947 -4.916 -0.114 RESID 5 (K): -0.153 0.079 -2.178 -2.348 -3.722 0.309 RESID 6 (I): -3.820 -0.410 -3.637 -4.247 -3.109 -0.672 RESID 7 (T): -2.698 0.227 -3.867 -3.544 -0.640 -0.190 RESID 8 (F): -0.764 -0.320 -2.581 -1.752 -1.736 0.093 RESID 9 (I): 0.320 -0.293 -2.268 -1.008 -3.041 0.419 RESID 10 (L): -0.705 0.106 -1.969 -3.359 -4.246 -0.007 RESID 11 (K): -3.848 -0.094 -3.540 -1.903 -3.327 -0.456 RESID 12 (D): -1.618 -0.080 -2.522 -3.494 -3.583 -0.201 RESID 13 (G): 1.846 ----- -2.714 -2.793 ----- 0.176 RESID 14 (S): 2.069 -0.072 -4.823 -2.281 -2.816 0.156 RESID 15 (Q): -4.440 0.372 -2.444 -3.288 -2.752 -0.181 RESID 16 (K): -2.216 -0.317 -3.210 -3.504 -1.342 -0.029 RESID 17 (T): -0.007 0.279 -3.231 -2.453 -1.549 -0.329 RESID 18 (Y): -2.499 0.118 ----- -1.969 -2.600 0.013 RESID 19 (E): ----- ----- -1.829 -3.385 -2.768 ----- RESID 20 (V): 0.683 0.042 -2.834 -2.913 -2.036 0.611 RESID 21 (C): -1.481 -0.582 -2.943 -1.230 -3.468 0.271 RESID 22 (E): -3.376 -0.502 -2.475 -3.937 -3.098 0.426 RESID 23 (G): -2.327 ----- -4.045 -2.572 ----- 0.025 RESID 24 (E): -2.693 -0.228 -1.291 -2.108 -2.093 -0.731 RESID 25 (T): -2.066 0.869 -2.180 -3.791 -2.270 0.659 RESID 26 (I): -4.374 -0.329 -3.100 0.171 -4.050 -1.357 RESID 27 (L): -4.587 -0.145 -4.376 -3.824 -2.310 -1.660 RESID 28 (D): 2.129 -0.146 -0.581 -2.694 -3.977 -0.642 RESID 29 (I): 2.233 -0.246 -2.233 -2.576 -1.566 0.039 RESID 30 (A): 0.477 -0.373 -2.022 -2.761 -1.355 0.014 RESID 31 (Q): -0.774 -0.106 -0.482 -0.934 -3.284 0.462 RESID 32 (G): 1.295 ----- -3.449 -2.804 ----- 0.536 RESID 33 (H): -4.259 -0.273 -4.491 -2.620 -5.317 -1.045 RESID 34 (N): -1.206 -0.035 -2.969 -1.595 -2.309 0.047 RESID 35 (L): -3.082 0.069 -2.452 -4.028 -3.073 0.245 RESID 36 (D): -4.562 -0.191 -3.681 -3.285 -3.207 -0.097 RESID 37 (M): 7.119 -0.580 -3.752 -1.473 -2.574 -0.135 RESID 38 (E): 5.795 -0.262 ----- -2.809 0.335 0.043 RESID 51 (H): ----- ----- -2.829 -2.691 -1.276 ----- RESID 53 (I): 0.843 -0.799 0.647 0.470 -5.373 0.379 RESID 54 (V): 4.503 -0.725 -2.404 1.421 -5.363 -0.259 RESID 55 (D): 1.323 -0.080 ----- -2.776 -1.266 0.074 RESID 56 (P): ----- -0.166 -2.614 -1.736 -2.370 ----- RESID 57 (D): -1.169 -0.021 -3.115 -2.922 -3.798 0.258 RESID 58 (Y): -0.843 -0.130 -4.674 -2.965 -0.339 0.452 RESID 59 (Y): -0.934 -0.440 ----- 0.742 -1.827 -0.657 RESID 60 (D): -2.034 -0.040 -3.247 -2.263 -3.238 0.351 RESID 61 (A): -1.137 -0.309 -2.079 -2.415 -3.218 -0.114 RESID 62 (L): -2.050 -0.443 ----- -1.704 -5.028 -0.735 RESID 63 (P): ----- -0.197 -2.212 -2.617 -4.002 ----- RESID 64 (E): 5.154 -0.345 ----- -1.524 -4.415 0.319 RESID 65 (P): ----- -0.356 -1.486 0.616 -4.302 ----- RESID 66 (E): 3.787 0.261 -3.236 -4.418 -2.917 0.649 RESID 67 (D): -1.045 -0.292 -1.471 -1.208 -3.004 0.035 RESID 68 (D): 0.271 -0.289 -1.593 -1.304 -5.160 -0.105 RESID 69 (E): 4.819 -0.000 -3.275 -2.422 -4.327 -0.326 RESID 70 (N): 0.425 -0.167 -1.088 -1.696 -2.798 -0.836 RESID 71 (D): -1.143 -0.180 -1.549 -1.642 -3.085 -0.038 RESID 72 (M): 0.919 0.138 0.794 -4.106 -0.488 -0.259 RESID 73 (L): 6.896 -0.669 -3.209 -1.210 -4.352 1.471 RESID 74 (D): -0.884 -0.085 -3.333 -2.720 -2.551 -0.548 RESID 75 (L): -2.004 0.052 -2.641 -4.213 -2.239 -0.378 RESID 76 (A): 3.318 -0.157 -1.865 -1.834 -4.872 -0.064 RESID 77 (Y): -1.587 0.078 -2.865 -4.288 -3.428 -0.234 RESID 78 (G): 0.112 ----- -2.239 -1.270 ----- 0.195 RESID 79 (L): 0.881 -0.460 -2.070 -1.326 -3.069 -0.729 RESID 80 (T): 0.530 0.419 -2.276 -3.210 1.192 1.345 RESID 81 (E): -2.058 -0.040 -2.827 -3.228 -2.779 0.151 RESID 82 (T): 1.313 -0.158 -1.494 -3.631 -4.715 0.086 RESID 83 (S): 2.503 0.598 -2.489 -0.155 -2.237 -0.650 RESID 84 (R): -6.743 0.156 -1.858 -5.526 -0.604 0.583 RESID 88 (Q): ----- 0.185 -2.192 -5.859 -2.243 ----- RESID 90 (K): -3.161 -0.466 -2.035 -2.340 -2.393 0.101 RESID 91 (M): -2.122 -0.324 -1.941 -3.265 -4.406 -0.039 RESID 92 (S): -0.353 -0.239 -3.405 -3.148 -2.471 -1.033 RESID 93 (K): 3.139 -0.080 -2.068 -2.272 -2.726 0.567 RESID 94 (D): -3.251 -0.209 -3.126 -2.567 -3.344 0.293 RESID 95 (I): -3.970 0.178 -4.588 -3.271 -3.166 -0.313 RESID 96 (D): -3.390 -0.247 -1.770 -0.975 -0.316 -0.908 RESID 97 (G): 5.661 ----- -3.270 -2.132 ----- 0.900 RESID 98 (I): 0.077 2.334 ----- -3.195 -4.038 -0.318 RESID 99 (R): ----- 0.075 -3.028 -4.317 -2.703 ----- RESID 100 (V): -2.095 -0.316 -3.709 -3.854 -3.629 -0.290 RESID 101 (A): 0.326 0.233 -2.225 -3.264 -3.474 0.237 RESID 102 (L): 1.238 -0.390 ----- -2.504 -3.896 -0.356 RESID 112 (N): ----- 0.171 -2.264 -3.128 -0.857 ----- RESID 113 (D): -0.111 0.045 -2.612 -2.800 -3.491 -0.195 RESID 114 (F): 0.357 -0.071 -4.007 -3.591 -3.136 -0.459 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 78 Average Difference: 0.416 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 88 Average Difference: 0.074 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 2.791 ppm Count: 79 Average Difference: 2.592 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 2.824 ppm Count: 87 Average Difference: 2.514 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 3.191 ppm Count: 82 Average Difference: 2.900 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 78 Average Difference: 0.062 +/- 0.533 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.673 -0.433 RESID 2 (E): C 173.400 173.400 176.418 -3.018 RESID 2 (E): CA 53.400 53.400 55.634 -2.234 RESID 2 (E): CB 27.000 27.000 30.547 -3.547 RESID 3 (E): N 121.200 121.200 118.666 2.534 RESID 3 (E): HA 4.380 4.380 4.169 0.211 RESID 3 (E): C 173.000 173.000 177.104 -4.104 RESID 3 (E): CA 54.400 54.400 58.146 -3.746 RESID 3 (E): CB 27.400 27.400 30.419 -3.019 RESID 3 (E): H 8.510 8.510 8.439 0.071 RESID 4 (L): N 122.400 122.400 115.933 6.467 RESID 4 (L): HA 4.550 4.550 4.722 -0.172 RESID 4 (L): C 172.900 172.900 174.378 -1.478 RESID 4 (L): CA 50.400 50.400 53.400 -3.000 RESID 4 (L): CB 41.700 41.700 46.451 -4.751 RESID 4 (L): H 8.460 8.460 7.936 0.524 RESID 5 (K): N 119.300 119.300 119.602 -0.302 RESID 5 (K): HA 5.420 5.420 5.379 0.041 RESID 5 (K): C 172.400 172.400 174.303 -1.903 RESID 5 (K): CA 52.300 52.300 54.657 -2.357 RESID 5 (K): CB 33.000 33.000 36.520 -3.521 RESID 5 (K): H 8.570 8.570 8.311 0.259 RESID 6 (I): N 116.900 116.900 122.244 -5.344 RESID 6 (I): HA 4.110 4.110 4.490 -0.380 RESID 6 (I): C 169.800 169.800 173.308 -3.508 RESID 6 (I): CA 55.500 55.500 59.518 -4.018 RESID 6 (I): CB 38.000 38.000 40.878 -2.878 RESID 6 (I): H 8.160 8.160 8.835 -0.675 RESID 7 (T): N 123.000 123.000 125.640 -2.640 RESID 7 (T): HA 5.220 5.220 4.908 0.312 RESID 7 (T): C 169.900 169.900 173.550 -3.650 RESID 7 (T): CA 58.400 58.400 61.437 -3.037 RESID 7 (T): CB 68.700 68.700 69.535 -0.835 RESID 7 (T): H 8.520 8.520 8.617 -0.097 RESID 8 (F): N 124.000 124.000 124.826 -0.826 RESID 8 (F): HA 5.150 5.150 5.603 -0.453 RESID 8 (F): C 172.300 172.300 174.805 -2.505 RESID 8 (F): CA 53.600 53.600 55.205 -1.605 RESID 8 (F): CB 40.100 40.100 41.943 -1.843 RESID 8 (F): H 9.290 9.290 9.256 0.034 RESID 9 (I): N 122.700 122.700 121.791 0.909 RESID 9 (I): HA 4.580 4.580 4.950 -0.370 RESID 9 (I): C 173.600 173.600 175.687 -2.087 RESID 9 (I): CA 58.200 58.200 59.113 -0.913 RESID 9 (I): CB 34.500 34.500 37.687 -3.187 RESID 9 (I): H 9.170 9.170 8.750 0.420 RESID 10 (L): N 126.700 126.700 127.097 -0.397 RESID 10 (L): HA 4.320 4.320 4.324 -0.004 RESID 10 (L): C 176.500 176.500 178.724 -2.224 RESID 10 (L): CA 52.200 52.200 55.325 -3.125 RESID 10 (L): CB 37.500 37.500 42.331 -4.831 RESID 10 (L): H 9.100 9.100 9.090 0.010 RESID 11 (K): N 118.900 118.900 120.167 -1.267 RESID 11 (K): HA 3.960 3.960 4.184 -0.224 RESID 11 (K): C 174.100 174.100 177.072 -2.972 RESID 11 (K): CA 57.400 57.400 58.388 -0.988 RESID 11 (K): CB 28.900 28.900 32.071 -3.171 RESID 11 (K): H 8.520 8.520 8.787 -0.267 RESID 12 (D): N 114.400 114.400 117.197 -2.797 RESID 12 (D): HA 4.520 4.520 4.723 -0.203 RESID 12 (D): C 174.500 174.500 176.974 -2.474 RESID 12 (D): CA 50.400 50.400 53.441 -3.041 RESID 12 (D): CB 37.200 37.200 41.118 -3.918 RESID 12 (D): H 7.690 7.690 7.957 -0.267 RESID 13 (G): N 109.200 109.200 107.763 1.437 RESID 13 (G): C 171.600 171.600 174.365 -2.765 RESID 13 (G): CA 42.400 42.400 45.056 -2.655 RESID 13 (G): H 8.100 8.100 7.833 0.267 RESID 14 (S): N 118.000 118.000 115.927 2.073 RESID 14 (S): HA 4.280 4.280 4.355 -0.075 RESID 14 (S): C 169.000 169.000 173.438 -4.438 RESID 14 (S): CA 56.500 56.500 58.722 -2.222 RESID 14 (S): CB 61.000 61.000 63.708 -2.708 RESID 14 (S): H 8.110 8.110 7.911 0.199 RESID 15 (Q): N 116.300 116.300 120.652 -4.352 RESID 15 (Q): HA 5.660 5.660 5.331 0.329 RESID 15 (Q): C 173.500 173.500 175.975 -2.475 RESID 15 (Q): CA 51.700 51.700 54.986 -3.286 RESID 15 (Q): CB 29.000 29.000 31.729 -2.729 RESID 15 (Q): H 8.330 8.330 8.502 -0.172 RESID 16 (K): N 122.500 122.500 124.505 -2.005 RESID 16 (K): HA 4.330 4.330 4.607 -0.277 RESID 16 (K): C 171.300 171.300 174.434 -3.134 RESID 16 (K): CA 51.900 51.900 55.204 -3.304 RESID 16 (K): CB 34.000 34.000 35.408 -1.408 RESID 16 (K): H 8.780 8.780 8.792 -0.012 RESID 17 (T): N 120.000 120.000 119.880 0.120 RESID 17 (T): HA 5.220 5.220 4.921 0.299 RESID 17 (T): C 170.500 170.500 173.699 -3.199 RESID 17 (T): CA 58.700 58.700 60.832 -2.132 RESID 17 (T): CB 67.900 67.900 69.332 -1.432 RESID 17 (T): H 8.160 8.160 8.454 -0.294 RESID 18 (Y): N 125.600 125.600 127.133 -1.533 RESID 18 (Y): HA 4.840 4.840 4.775 0.065 RESID 18 (Y): CA 53.000 53.000 54.810 -1.810 RESID 18 (Y): CB 39.100 39.100 41.700 -2.600 RESID 18 (Y): H 9.020 9.020 9.032 -0.012 RESID 19 (E): C 174.200 174.200 175.756 -1.556 RESID 19 (E): CA 52.900 52.900 56.217 -3.317 RESID 19 (E): CB 27.300 27.300 31.247 -3.947 RESID 20 (V): N 119.000 119.000 118.275 0.725 RESID 20 (V): HA 4.840 4.840 4.745 0.095 RESID 20 (V): C 171.200 171.200 174.505 -3.305 RESID 20 (V): CA 56.600 56.600 59.607 -3.007 RESID 20 (V): CB 32.700 32.700 35.728 -3.028 RESID 20 (V): H 9.160 9.160 8.996 0.164 RESID 21 (C): N 117.500 117.500 119.175 -1.675 RESID 21 (C): HA 4.760 4.760 4.747 0.013 RESID 21 (C): C 171.400 171.400 174.633 -3.233 RESID 21 (C): CA 54.900 54.900 59.036 -4.136 RESID 21 (C): CB 27.200 27.200 29.457 -2.257 RESID 21 (C): H 8.720 8.720 8.842 -0.122 RESID 22 (E): N 120.900 120.900 120.899 0.001 RESID 22 (E): HA 3.410 3.410 4.133 -0.723 RESID 22 (E): C 174.300 174.300 176.962 -2.662 RESID 22 (E): CA 55.100 55.100 56.938 -1.838 RESID 22 (E): CB 26.800 26.800 29.508 -2.708 RESID 22 (E): H 8.540 8.540 8.458 0.082 RESID 23 (G): N 112.400 112.400 112.830 -0.430 RESID 23 (G): C 171.000 171.000 174.444 -3.444 RESID 23 (G): CA 42.400 42.400 45.157 -2.757 RESID 23 (G): H 8.720 8.720 8.983 -0.263 RESID 24 (E): N 119.600 119.600 122.543 -2.943 RESID 24 (E): HA 4.330 4.330 4.297 0.033 RESID 24 (E): C 174.400 174.400 176.148 -1.748 RESID 24 (E): CA 54.100 54.100 57.411 -3.311 RESID 24 (E): CB 28.100 28.100 30.142 -2.042 RESID 24 (E): H 7.060 7.060 8.041 -0.981 RESID 25 (T): N 113.600 113.600 116.710 -3.110 RESID 25 (T): HA 5.510 5.510 4.788 0.722 RESID 25 (T): C 173.100 173.100 175.789 -2.689 RESID 25 (T): CA 57.000 57.000 60.637 -3.637 RESID 25 (T): CB 68.700 68.700 70.660 -1.960 RESID 25 (T): H 9.080 9.080 8.405 0.675 RESID 26 (I): N 120.300 120.300 121.957 -1.657 RESID 26 (I): HA 3.630 3.630 4.004 -0.374 RESID 26 (I): C 174.700 174.700 177.670 -2.970 RESID 26 (I): CA 63.700 63.700 63.185 0.515 RESID 26 (I): CB 33.000 33.000 37.106 -4.106 RESID 26 (I): H 7.860 7.860 8.359 -0.499 RESID 27 (L): N 117.600 117.600 119.191 -1.591 RESID 27 (L): HA 3.750 3.750 4.016 -0.266 RESID 27 (L): C 174.000 174.000 178.748 -4.748 RESID 27 (L): CA 54.900 54.900 57.360 -2.460 RESID 27 (L): CB 39.300 39.300 41.158 -1.859 RESID 27 (L): H 6.580 6.580 8.224 -1.644 RESID 28 (D): N 120.000 120.000 121.363 -1.363 RESID 28 (D): HA 4.250 4.250 4.426 -0.176 RESID 28 (D): C 177.900 177.900 178.864 -0.964 RESID 28 (D): CA 55.000 55.000 58.201 -3.201 RESID 28 (D): CB 36.900 36.900 40.903 -4.003 RESID 28 (D): H 7.880 7.880 8.054 -0.174 RESID 29 (I): N 122.100 122.100 120.057 2.043 RESID 29 (I): HA 3.740 3.740 3.914 -0.174 RESID 29 (I): C 175.700 175.700 177.740 -2.040 RESID 29 (I): CA 62.100 62.100 64.817 -2.717 RESID 29 (I): CB 36.500 36.500 37.952 -1.452 RESID 29 (I): H 8.340 8.340 8.258 0.082 RESID 30 (A): N 124.100 124.100 122.848 1.252 RESID 30 (A): HA 3.340 3.340 3.638 -0.298 RESID 30 (A): C 177.600 177.600 179.597 -1.997 RESID 30 (A): CA 52.800 52.800 55.465 -2.665 RESID 30 (A): CB 16.800 16.800 18.023 -1.223 RESID 30 (A): H 8.430 8.430 8.194 0.236 RESID 31 (Q): N 116.000 116.000 116.673 -0.673 RESID 31 (Q): HA 4.160 4.160 4.197 -0.037 RESID 31 (Q): C 178.100 178.100 178.530 -0.430 RESID 31 (Q): CA 56.700 56.700 57.610 -0.910 RESID 31 (Q): CB 25.200 25.200 29.186 -3.986 RESID 31 (Q): H 8.760 8.760 8.152 0.608 RESID 32 (G): N 108.700 108.700 107.297 1.403 RESID 32 (G): C 171.700 171.700 175.180 -3.480 RESID 32 (G): CA 43.200 43.200 46.092 -2.892 RESID 32 (G): H 8.220 8.220 8.300 -0.080 RESID 33 (H): N 115.000 115.000 119.585 -4.585 RESID 33 (H): HA 4.430 4.430 4.602 -0.172 RESID 33 (H): C 169.800 169.800 174.411 -4.611 RESID 33 (H): CA 53.400 53.400 56.250 -2.850 RESID 33 (H): CB 25.500 25.500 31.086 -5.586 RESID 33 (H): H 6.980 6.980 8.085 -1.105 RESID 34 (N): N 113.700 113.700 115.649 -1.949 RESID 34 (N): HA 4.330 4.330 4.398 -0.068 RESID 34 (N): C 172.000 172.000 174.905 -2.905 RESID 34 (N): CA 52.100 52.100 53.709 -1.609 RESID 34 (N): CB 34.000 34.000 36.634 -2.634 RESID 34 (N): H 7.700 7.700 7.839 -0.139 RESID 35 (L): N 115.600 115.600 119.424 -3.824 RESID 35 (L): HA 4.250 4.250 4.182 0.068 RESID 35 (L): C 174.900 174.900 177.757 -2.857 RESID 35 (L): CA 51.300 51.300 55.208 -3.908 RESID 35 (L): CB 39.200 39.200 42.427 -3.227 RESID 35 (L): H 7.980 7.980 7.852 0.128 RESID 36 (D): N 120.100 120.100 124.590 -4.490 RESID 36 (D): HA 4.430 4.430 4.637 -0.207 RESID 36 (D): C 171.100 171.100 174.881 -3.781 RESID 36 (D): CA 51.000 51.000 53.962 -2.962 RESID 36 (D): CB 36.200 36.200 39.815 -3.615 RESID 36 (D): H 8.610 8.610 8.584 0.026 RESID 37 (M): N 123.900 123.900 120.090 3.810 RESID 37 (M): HA 4.280 4.280 4.821 -0.541 RESID 37 (M): C 171.200 171.200 174.112 -2.912 RESID 37 (M): CA 52.800 52.800 54.570 -1.770 RESID 37 (M): CB 33.000 33.000 36.215 -3.215 RESID 37 (M): H 7.670 7.670 7.765 -0.095 RESID 38 (E): N 128.600 128.600 120.079 8.521 RESID 38 (E): HA 4.290 4.290 4.622 -0.332 RESID 38 (E): CA 53.200 53.200 55.042 -1.842 RESID 38 (E): CB 29.400 29.400 30.008 -0.608 RESID 38 (E): H 9.060 9.060 8.335 0.725 RESID 51 (H): C 170.700 170.700 174.487 -3.787 RESID 51 (H): CA 52.800 52.800 55.699 -2.899 RESID 51 (H): CB 27.700 27.700 30.714 -3.014 RESID 53 (I): N 122.200 122.200 120.188 2.012 RESID 53 (I): HA 4.010 4.010 4.769 -0.759 RESID 53 (I): C 174.400 174.400 173.376 1.024 RESID 53 (I): CA 58.700 58.700 58.837 -0.137 RESID 53 (I): CB 36.300 36.300 41.858 -5.558 RESID 53 (I): H 8.800 8.800 8.381 0.419 RESID 54 (V): N 130.200 130.200 126.026 4.174 RESID 54 (V): HA 3.870 3.870 4.808 -0.938 RESID 54 (V): C 172.500 172.500 175.282 -2.782 RESID 54 (V): CA 60.900 60.900 59.902 0.998 RESID 54 (V): CB 29.600 29.600 34.613 -5.013 RESID 54 (V): H 8.380 8.380 8.569 -0.189 RESID 55 (D): N 129.100 129.100 127.420 1.680 RESID 55 (D): HA 4.590 4.590 4.670 -0.080 RESID 55 (D): CA 50.700 50.700 53.678 -2.978 RESID 55 (D): CB 40.500 40.500 42.184 -1.683 RESID 55 (D): H 8.160 8.160 8.136 0.024 RESID 56 (P): HA 4.170 4.170 4.370 -0.200 RESID 56 (P): C 174.900 174.900 176.973 -2.073 RESID 56 (P): CA 63.000 63.000 64.699 -1.699 RESID 56 (P): CB 29.400 29.400 31.772 -2.372 RESID 57 (D): N 117.100 117.100 118.640 -1.540 RESID 57 (D): HA 4.370 4.370 4.394 -0.024 RESID 57 (D): C 174.100 174.100 177.529 -3.429 RESID 57 (D): CA 53.700 53.700 56.979 -3.279 RESID 57 (D): CB 36.800 36.800 40.831 -4.030 RESID 57 (D): H 9.110 9.110 8.895 0.215 RESID 58 (Y): N 115.800 115.800 117.466 -1.666 RESID 58 (Y): HA 4.360 4.360 4.556 -0.196 RESID 58 (Y): C 173.200 173.200 176.707 -3.507 RESID 58 (Y): CA 56.700 56.700 58.528 -1.828 RESID 58 (Y): CB 38.900 38.900 39.016 -0.116 RESID 58 (Y): H 8.190 8.190 7.687 0.503 RESID 59 (Y): N 120.100 120.100 120.519 -0.419 RESID 59 (Y): HA 3.780 3.780 4.191 -0.411 RESID 59 (Y): CA 60.100 60.100 59.482 0.618 RESID 59 (Y): CB 36.400 36.400 38.525 -2.125 RESID 59 (Y): H 7.420 7.420 8.063 -0.643 RESID 60 (D): N 115.200 115.200 118.528 -3.328 RESID 60 (D): HA 4.360 4.360 4.517 -0.157 RESID 60 (D): C 173.100 173.100 175.947 -2.847 RESID 60 (D): CA 53.400 53.400 55.581 -2.181 RESID 60 (D): CB 37.500 37.500 40.249 -2.749 RESID 60 (D): H 8.440 8.440 7.884 0.556 RESID 61 (A): N 120.200 120.200 120.062 0.138 RESID 61 (A): HA 4.180 4.180 4.341 -0.161 RESID 61 (A): C 175.000 175.000 176.928 -1.928 RESID 61 (A): CA 49.300 49.300 52.188 -2.888 RESID 61 (A): CB 16.200 16.200 19.941 -3.740 RESID 61 (A): H 7.300 7.300 7.714 -0.414 RESID 62 (L): N 118.000 118.000 121.887 -3.887 RESID 62 (L): HA 4.290 4.290 4.595 -0.305 RESID 62 (L): CA 50.100 50.100 53.474 -3.374 RESID 62 (L): CB 38.700 38.700 42.078 -3.377 RESID 62 (L): H 6.680 6.680 7.607 -0.927 RESID 63 (P): HA 4.320 4.320 4.596 -0.276 RESID 63 (P): C 173.500 173.500 176.127 -2.627 RESID 63 (P): CA 59.700 59.700 61.987 -2.287 RESID 63 (P): CB 28.500 28.500 32.539 -4.039 RESID 64 (E): N 124.500 124.500 119.793 4.707 RESID 64 (E): HA 4.180 4.180 4.513 -0.333 RESID 64 (E): CA 52.500 52.500 54.687 -2.187 RESID 64 (E): CB 25.800 25.800 30.157 -4.357 RESID 64 (E): H 8.590 8.590 8.389 0.201 RESID 65 (P): HA 4.170 4.170 4.566 -0.396 RESID 65 (P): C 174.900 174.900 176.705 -1.805 RESID 65 (P): CA 63.000 63.000 62.449 0.551 RESID 65 (P): CB 28.500 28.500 32.788 -4.288 RESID 66 (E): N 123.300 123.300 118.944 4.356 RESID 66 (E): HA 4.330 4.330 4.133 0.197 RESID 66 (E): C 174.200 174.200 177.180 -2.980 RESID 66 (E): CA 52.500 52.500 56.792 -4.292 RESID 66 (E): CB 27.400 27.400 30.387 -2.987 RESID 66 (E): H 9.080 9.080 8.598 0.482 RESID 67 (D): N 120.100 120.100 120.660 -0.560 RESID 67 (D): HA 4.240 4.240 4.549 -0.309 RESID 67 (D): C 174.900 174.900 177.327 -2.427 RESID 67 (D): CA 55.400 55.400 56.744 -1.344 RESID 67 (D): CB 37.800 37.800 40.927 -3.127 RESID 67 (D): H 8.690 8.690 8.837 -0.147 RESID 68 (D): N 116.800 116.800 116.514 0.286 RESID 68 (D): HA 4.240 4.240 4.556 -0.316 RESID 68 (D): C 175.500 175.500 177.438 -1.938 RESID 68 (D): CA 54.300 54.300 55.617 -1.317 RESID 68 (D): CB 36.100 36.100 40.811 -4.711 RESID 68 (D): H 8.400 8.400 8.380 0.020 RESID 69 (E): N 123.600 123.600 118.931 4.669 RESID 69 (E): HA 4.150 4.150 4.225 -0.075 RESID 69 (E): C 175.200 175.200 178.619 -3.419 RESID 69 (E): CA 56.200 56.200 57.924 -1.724 RESID 69 (E): CB 26.000 26.000 30.183 -4.183 RESID 69 (E): H 7.530 7.530 7.843 -0.313 RESID 70 (N): N 119.100 119.100 118.902 0.198 RESID 70 (N): HA 4.360 4.360 4.454 -0.094 RESID 70 (N): C 175.200 175.200 176.765 -1.565 RESID 70 (N): CA 53.700 53.700 56.019 -2.319 RESID 70 (N): CB 34.800 34.800 37.747 -2.947 RESID 70 (N): H 7.960 7.960 8.653 -0.693 RESID 71 (D): N 118.400 118.400 119.588 -1.188 RESID 71 (D): HA 4.250 4.250 4.425 -0.175 RESID 71 (D): C 176.000 176.000 177.330 -1.330 RESID 71 (D): CA 54.600 54.600 56.928 -2.328 RESID 71 (D): CB 37.500 37.500 40.822 -3.322 RESID 71 (D): H 8.250 8.250 8.042 0.208 RESID 72 (M): N 117.300 117.300 116.154 1.146 RESID 72 (M): HA 4.370 4.370 4.327 0.043 RESID 72 (M): C 177.800 177.800 177.729 0.071 RESID 72 (M): CA 53.700 53.700 56.494 -2.794 RESID 72 (M): CB 32.400 32.400 32.066 0.334 RESID 72 (M): H 7.240 7.240 7.695 -0.455 RESID 73 (L): N 123.000 123.000 120.963 2.037 RESID 73 (L): HA 3.760 3.760 4.218 -0.458 RESID 73 (L): C 175.700 175.700 179.125 -3.425 RESID 73 (L): CA 54.900 54.900 57.605 -2.705 RESID 73 (L): CB 38.100 38.100 41.685 -3.585 RESID 73 (L): H 8.600 8.600 7.389 1.211 RESID 74 (D): N 118.500 118.500 119.018 -0.518 RESID 74 (D): HA 4.340 4.340 4.347 -0.007 RESID 74 (D): C 174.700 174.700 177.670 -2.970 RESID 74 (D): CA 54.300 54.300 56.737 -2.437 RESID 74 (D): CB 38.200 38.200 40.654 -2.454 RESID 74 (D): H 7.250 7.250 7.753 -0.503 RESID 75 (L): N 116.300 116.300 118.125 -1.825 RESID 75 (L): HA 4.300 4.300 4.200 0.100 RESID 75 (L): C 174.500 174.500 177.294 -2.794 RESID 75 (L): CA 51.300 51.300 55.612 -4.312 RESID 75 (L): CB 39.600 39.600 41.754 -2.154 RESID 75 (L): H 7.000 7.000 7.415 -0.415 RESID 76 (A): N 124.600 124.600 120.935 3.665 RESID 76 (A): HA 4.100 4.100 4.482 -0.382 RESID 76 (A): C 174.200 174.200 175.942 -1.742 RESID 76 (A): CA 49.500 49.500 51.194 -1.694 RESID 76 (A): CB 15.200 15.200 20.677 -5.477 RESID 76 (A): H 7.590 7.590 7.478 0.112 RESID 77 (Y): N 122.900 122.900 121.255 1.645 RESID 77 (Y): HA 4.430 4.430 4.291 0.139 RESID 77 (Y): C 174.100 174.100 177.027 -2.927 RESID 77 (Y): CA 54.900 54.900 58.840 -3.940 RESID 77 (Y): CB 35.900 35.900 39.289 -3.389 RESID 77 (Y): H 8.150 8.150 8.388 -0.238 RESID 78 (G): N 112.900 112.900 113.361 -0.461 RESID 78 (G): C 171.800 171.800 173.559 -1.759 RESID 78 (G): CA 43.700 43.700 44.638 -0.938 RESID 78 (G): H 8.320 8.320 7.753 0.567 RESID 79 (L): N 119.300 119.300 118.828 0.472 RESID 79 (L): HA 3.790 3.790 4.178 -0.388 RESID 79 (L): C 174.000 174.000 176.949 -2.949 RESID 79 (L): CA 54.000 54.000 55.296 -1.296 RESID 79 (L): CB 39.900 39.900 42.598 -2.698 RESID 79 (L): H 7.120 7.120 7.916 -0.796 RESID 80 (T): N 118.500 118.500 121.119 -2.619 RESID 80 (T): HA 4.860 4.860 4.475 0.385 RESID 80 (T): C 173.300 173.300 175.276 -1.976 RESID 80 (T): CA 57.600 57.600 60.891 -3.291 RESID 80 (T): CB 71.000 71.000 69.975 1.025 RESID 80 (T): H 9.240 9.240 7.908 1.332 RESID 81 (E): N 118.000 118.000 119.807 -1.807 RESID 81 (E): HA 4.110 4.110 4.083 0.027 RESID 81 (E): C 173.900 173.900 176.558 -2.658 RESID 81 (E): CA 55.400 55.400 58.077 -2.677 RESID 81 (E): CB 26.700 26.700 29.409 -2.709 RESID 81 (E): H 9.020 9.020 8.760 0.260 RESID 82 (T): N 106.400 106.400 106.184 0.216 RESID 82 (T): HA 3.950 3.950 2.873 1.077 RESID 82 (T): C 171.700 171.700 173.752 -2.052 RESID 82 (T): CA 56.800 56.800 59.869 -3.069 RESID 82 (T): CB 63.800 63.800 68.213 -4.413 RESID 82 (T): H 7.630 7.630 7.459 0.171 RESID 83 (S): N 121.500 121.500 118.235 3.265 RESID 83 (S): HA 5.080 5.080 4.514 0.566 RESID 83 (S): C 170.900 170.900 173.892 -2.992 RESID 83 (S): CA 59.000 59.000 60.154 -1.154 RESID 83 (S): CB 61.700 61.700 63.928 -2.228 RESID 83 (S): H 6.930 6.930 7.564 -0.634 RESID 84 (R): N 119.300 119.300 122.987 -3.687 RESID 84 (R): HA 4.870 4.870 4.830 0.040 RESID 84 (R): C 172.400 172.400 174.514 -2.114 RESID 84 (R): CA 49.300 49.300 54.092 -4.792 RESID 84 (R): CB 32.400 32.400 34.918 -2.518 RESID 84 (R): H 9.280 9.280 9.015 0.265 RESID 88 (Q): HA 4.430 4.430 4.463 -0.033 RESID 88 (Q): C 172.500 172.500 175.384 -2.884 RESID 88 (Q): CA 51.000 51.000 56.363 -5.363 RESID 88 (Q): CB 27.000 27.000 31.319 -4.319 RESID 90 (K): N 123.700 123.700 125.441 -1.741 RESID 90 (K): HA 4.450 4.450 4.975 -0.525 RESID 90 (K): C 173.500 173.500 175.496 -1.996 RESID 90 (K): CA 51.500 51.500 53.546 -2.046 RESID 90 (K): CB 31.900 31.900 35.080 -3.179 RESID 90 (K): H 8.330 8.330 7.849 0.481 RESID 91 (M): N 118.200 118.200 120.436 -2.236 RESID 91 (M): HA 4.330 4.330 4.684 -0.354 RESID 91 (M): C 174.300 174.300 175.607 -1.307 RESID 91 (M): CA 51.800 51.800 54.705 -2.905 RESID 91 (M): CB 27.200 27.200 31.688 -4.488 RESID 91 (M): H 8.620 8.620 8.494 0.126 RESID 92 (S): N 117.000 117.000 118.339 -1.339 RESID 92 (S): HA 4.610 4.610 4.794 -0.184 RESID 92 (S): C 171.300 171.300 174.958 -3.658 RESID 92 (S): CA 54.000 54.000 56.784 -2.784 RESID 92 (S): CB 63.700 63.700 65.758 -2.058 RESID 92 (S): H 6.970 6.970 8.444 -1.474 RESID 93 (K): N 121.700 121.700 120.479 1.221 RESID 93 (K): HA 3.970 3.970 4.048 -0.078 RESID 93 (K): C 175.200 175.200 177.879 -2.679 RESID 93 (K): CA 56.700 56.700 59.397 -2.696 RESID 93 (K): CB 29.100 29.100 32.076 -2.976 RESID 93 (K): H 9.260 9.260 8.722 0.538 RESID 94 (D): N 116.700 116.700 119.213 -2.513 RESID 94 (D): HA 4.360 4.360 4.549 -0.189 RESID 94 (D): C 174.300 174.300 177.652 -3.352 RESID 94 (D): CA 53.700 53.700 56.471 -2.771 RESID 94 (D): CB 37.900 37.900 41.048 -3.148 RESID 94 (D): H 8.020 8.020 8.164 -0.144 RESID 95 (I): N 109.000 109.000 113.103 -4.103 RESID 95 (I): HA 4.660 4.660 4.350 0.310 RESID 95 (I): C 170.600 170.600 174.860 -4.260 RESID 95 (I): CA 57.300 57.300 60.547 -3.247 RESID 95 (I): CB 35.200 35.200 38.330 -3.130 RESID 95 (I): H 7.240 7.240 7.648 -0.408 RESID 96 (D): N 119.800 119.800 122.073 -2.273 RESID 96 (D): HA 4.180 4.180 4.447 -0.267 RESID 96 (D): C 174.900 174.900 176.623 -1.723 RESID 96 (D): CA 53.700 53.700 54.868 -1.168 RESID 96 (D): CB 39.000 39.000 39.721 -0.721 RESID 96 (D): H 6.950 6.950 7.727 -0.777 RESID 97 (G): N 118.500 118.500 113.624 4.876 RESID 97 (G): C 170.500 170.500 173.951 -3.451 RESID 97 (G): CA 42.300 42.300 44.316 -2.015 RESID 97 (G): H 9.210 9.210 8.288 0.922 RESID 98 (I): N 121.300 121.300 121.359 -0.059 RESID 98 (I): HA 4.600 4.600 2.403 2.197 RESID 98 (I): CA 58.600 58.600 61.840 -3.240 RESID 98 (I): CB 34.700 34.700 38.517 -3.817 RESID 98 (I): H 7.660 7.660 8.022 -0.362 RESID 99 (R): HA 5.350 5.350 5.307 0.043 RESID 99 (R): C 172.200 172.200 175.160 -2.960 RESID 99 (R): CA 50.100 50.100 54.227 -4.127 RESID 99 (R): CB 30.500 30.500 33.290 -2.790 RESID 100 (V): N 114.900 114.900 116.292 -1.392 RESID 100 (V): HA 4.820 4.820 5.187 -0.367 RESID 100 (V): C 169.600 169.600 173.219 -3.619 RESID 100 (V): CA 55.200 55.200 59.455 -4.255 RESID 100 (V): CB 32.300 32.300 36.537 -4.237 RESID 100 (V): H 8.440 8.440 8.926 -0.486 RESID 101 (A): N 123.400 123.400 121.729 1.671 RESID 101 (A): HA 5.310 5.310 5.226 0.084 RESID 101 (A): C 174.400 174.400 175.788 -1.388 RESID 101 (A): CA 46.800 46.800 49.613 -2.813 RESID 101 (A): CB 18.800 18.800 22.256 -3.456 RESID 101 (A): H 9.040 9.040 8.718 0.322 RESID 102 (L): N 120.600 120.600 121.280 -0.680 RESID 102 (L): HA 4.570 4.570 4.762 -0.192 RESID 102 (L): CA 52.200 52.200 51.737 0.463 RESID 102 (L): CB 37.900 37.900 43.325 -5.425 RESID 102 (L): H 8.260 8.260 7.814 0.446 RESID 112 (N): HA 4.580 4.580 4.886 -0.306 RESID 112 (N): C 171.900 171.900 173.019 -1.119 RESID 112 (N): CA 50.400 50.400 53.082 -2.682 RESID 112 (N): CB 36.700 36.700 41.561 -4.861 RESID 113 (D): N 120.300 120.300 120.910 -0.610 RESID 113 (D): HA 4.440 4.440 4.849 -0.409 RESID 113 (D): C 173.000 173.000 175.108 -2.108 RESID 113 (D): CA 51.600 51.600 54.472 -2.872 RESID 113 (D): CB 38.100 38.100 42.926 -4.826 RESID 113 (D): H 8.040 8.040 8.426 -0.386 RESID 114 (F): N 120.100 120.100 124.178 -4.078 RESID 114 (F): HA 4.610 4.610 4.692 -0.082 RESID 114 (F): C 172.200 172.200 174.795 -2.595 RESID 114 (F): CA 54.900 54.900 57.935 -3.035 RESID 114 (F): CB 36.500 36.500 39.171 -2.671 RESID 114 (F): H 8.110 8.110 8.534 -0.424 N HA C CA CB H RESID 3 (E): 2.534 0.211 -4.104 -3.746 -3.019 0.071 RESID 4 (L): 6.467 -0.172 -1.478 -3.000 -4.751 0.524 RESID 5 (K): -0.302 0.041 -1.903 -2.357 -3.521 0.259 RESID 6 (I): -5.344 -0.380 -3.508 -4.018 -2.878 -0.675 RESID 7 (T): -2.640 0.312 -3.650 -3.037 -0.835 -0.097 RESID 8 (F): -0.826 -0.453 -2.505 -1.605 -1.843 0.034 RESID 9 (I): 0.909 -0.370 -2.087 -0.913 -3.187 0.420 RESID 10 (L): -0.397 -0.004 -2.224 -3.125 -4.831 0.010 RESID 11 (K): -1.267 -0.224 -2.972 -0.988 -3.171 -0.267 RESID 12 (D): -2.797 -0.203 -2.474 -3.041 -3.918 -0.267 RESID 13 (G): 1.437 ----- -2.765 -2.655 ----- 0.267 RESID 14 (S): 2.073 -0.075 -4.438 -2.222 -2.708 0.199 RESID 15 (Q): -4.352 0.329 -2.475 -3.286 -2.729 -0.172 RESID 16 (K): -2.005 -0.277 -3.134 -3.304 -1.408 -0.012 RESID 17 (T): 0.120 0.299 -3.199 -2.132 -1.432 -0.294 RESID 18 (Y): -1.533 0.065 ----- -1.810 -2.600 -0.012 RESID 19 (E): ----- ----- -1.556 -3.317 -3.947 ----- RESID 20 (V): 0.725 0.095 -3.305 -3.007 -3.028 0.164 RESID 21 (C): -1.675 0.013 -3.233 -4.136 -2.257 -0.122 RESID 22 (E): 0.001 -0.723 -2.662 -1.838 -2.708 0.082 RESID 23 (G): -0.430 ----- -3.444 -2.757 ----- -0.263 RESID 24 (E): -2.943 0.033 -1.748 -3.311 -2.042 -0.981 RESID 25 (T): -3.110 0.722 -2.689 -3.637 -1.960 0.675 RESID 26 (I): -1.657 -0.374 -2.970 0.515 -4.106 -0.499 RESID 27 (L): -1.591 -0.266 -4.748 -2.460 -1.859 -1.644 RESID 28 (D): -1.363 -0.176 -0.964 -3.201 -4.003 -0.174 RESID 29 (I): 2.043 -0.174 -2.040 -2.717 -1.452 0.082 RESID 30 (A): 1.252 -0.298 -1.997 -2.665 -1.223 0.236 RESID 31 (Q): -0.673 -0.037 -0.430 -0.910 -3.986 0.608 RESID 32 (G): 1.403 ----- -3.480 -2.892 ----- -0.080 RESID 33 (H): -4.585 -0.172 -4.611 -2.850 -5.586 -1.105 RESID 34 (N): -1.949 -0.068 -2.905 -1.609 -2.634 -0.139 RESID 35 (L): -3.824 0.068 -2.857 -3.908 -3.227 0.128 RESID 36 (D): -4.490 -0.207 -3.781 -2.962 -3.615 0.026 RESID 37 (M): 3.810 -0.541 -2.912 -1.770 -3.215 -0.095 RESID 38 (E): 8.521 -0.332 ----- -1.842 -0.608 0.725 RESID 51 (H): ----- ----- -3.787 -2.899 -3.014 ----- RESID 53 (I): 2.012 -0.759 1.024 -0.137 -5.558 0.419 RESID 54 (V): 4.174 -0.938 -2.782 0.998 -5.013 -0.189 RESID 55 (D): 1.680 -0.080 ----- -2.978 -1.683 0.024 RESID 56 (P): ----- -0.200 -2.073 -1.699 -2.372 ----- RESID 57 (D): -1.540 -0.024 -3.429 -3.279 -4.030 0.215 RESID 58 (Y): -1.666 -0.196 -3.507 -1.828 -0.116 0.503 RESID 59 (Y): -0.419 -0.411 ----- 0.618 -2.125 -0.643 RESID 60 (D): -3.328 -0.157 -2.847 -2.181 -2.749 0.556 RESID 61 (A): 0.138 -0.161 -1.928 -2.888 -3.740 -0.414 RESID 62 (L): -3.887 -0.305 ----- -3.374 -3.377 -0.927 RESID 63 (P): ----- -0.276 -2.627 -2.287 -4.039 ----- RESID 64 (E): 4.707 -0.333 ----- -2.187 -4.357 0.201 RESID 65 (P): ----- -0.396 -1.805 0.551 -4.288 ----- RESID 66 (E): 4.356 0.197 -2.980 -4.292 -2.987 0.482 RESID 67 (D): -0.560 -0.309 -2.427 -1.344 -3.127 -0.147 RESID 68 (D): 0.286 -0.316 -1.938 -1.317 -4.711 0.020 RESID 69 (E): 4.669 -0.075 -3.419 -1.724 -4.183 -0.313 RESID 70 (N): 0.198 -0.094 -1.565 -2.319 -2.947 -0.693 RESID 71 (D): -1.188 -0.175 -1.330 -2.328 -3.322 0.208 RESID 72 (M): 1.146 0.043 0.071 -2.794 0.334 -0.455 RESID 73 (L): 2.037 -0.458 -3.425 -2.705 -3.585 1.211 RESID 74 (D): -0.518 -0.007 -2.970 -2.437 -2.454 -0.503 RESID 75 (L): -1.825 0.100 -2.794 -4.312 -2.154 -0.415 RESID 76 (A): 3.665 -0.382 -1.742 -1.694 -5.477 0.112 RESID 77 (Y): 1.645 0.139 -2.927 -3.940 -3.389 -0.238 RESID 78 (G): -0.461 ----- -1.759 -0.938 ----- 0.567 RESID 79 (L): 0.472 -0.388 -2.949 -1.296 -2.698 -0.796 RESID 80 (T): -2.619 0.385 -1.976 -3.291 1.025 1.332 RESID 81 (E): -1.807 0.027 -2.658 -2.677 -2.709 0.260 RESID 82 (T): 0.216 1.077 -2.052 -3.069 -4.413 0.171 RESID 83 (S): 3.265 0.566 -2.992 -1.154 -2.228 -0.634 RESID 84 (R): -3.687 0.040 -2.114 -4.792 -2.518 0.265 RESID 88 (Q): ----- -0.033 -2.884 -5.363 -4.319 ----- RESID 90 (K): -1.741 -0.525 -1.996 -2.046 -3.179 0.481 RESID 91 (M): -2.236 -0.354 -1.307 -2.905 -4.488 0.126 RESID 92 (S): -1.339 -0.184 -3.658 -2.784 -2.058 -1.474 RESID 93 (K): 1.221 -0.078 -2.679 -2.696 -2.976 0.538 RESID 94 (D): -2.513 -0.189 -3.352 -2.771 -3.148 -0.144 RESID 95 (I): -4.103 0.310 -4.260 -3.247 -3.130 -0.408 RESID 96 (D): -2.273 -0.267 -1.723 -1.168 -0.721 -0.777 RESID 97 (G): 4.876 ----- -3.451 -2.015 ----- 0.922 RESID 98 (I): -0.059 2.197 ----- -3.240 -3.817 -0.362 RESID 99 (R): ----- 0.043 -2.960 -4.127 -2.790 ----- RESID 100 (V): -1.392 -0.367 -3.619 -4.255 -4.237 -0.486 RESID 101 (A): 1.671 0.084 -1.388 -2.813 -3.456 0.322 RESID 102 (L): -0.680 -0.192 ----- 0.463 -5.425 0.446 RESID 112 (N): ----- -0.306 -1.119 -2.682 -4.861 ----- RESID 113 (D): -0.610 -0.409 -2.108 -2.872 -4.826 -0.386 RESID 114 (F): -4.078 -0.082 -2.595 -3.035 -2.671 -0.424 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 78 Average Difference: 0.263 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 88 Average Difference: 0.073 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 2.781 ppm Count: 79 Average Difference: 2.596 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 2.743 ppm Count: 87 Average Difference: 2.463 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 3.341 ppm Count: 82 Average Difference: 3.072 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 78 Average Difference: 0.049 +/- 0.533 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.259 -0.019 RESID 2 (E): C 173.400 173.400 174.877 -1.477 RESID 2 (E): CA 53.400 53.400 56.170 -2.770 RESID 2 (E): CB 27.000 27.000 30.119 -3.119 RESID 3 (E): N 121.200 121.200 121.961 -0.761 RESID 3 (E): HA 4.380 4.380 4.851 -0.471 RESID 3 (E): C 173.000 173.000 175.897 -2.897 RESID 3 (E): CA 54.400 54.400 56.348 -1.948 RESID 3 (E): CB 27.400 27.400 30.740 -3.340 RESID 3 (E): H 8.510 8.510 8.056 0.454 RESID 4 (L): N 122.400 122.400 124.775 -2.375 RESID 4 (L): HA 4.550 4.550 4.699 -0.149 RESID 4 (L): C 172.900 172.900 175.053 -2.153 RESID 4 (L): CA 50.400 50.400 53.376 -2.976 RESID 4 (L): CB 41.700 41.700 46.569 -4.869 RESID 4 (L): H 8.460 8.460 8.923 -0.463 RESID 5 (K): N 119.300 119.300 119.153 0.147 RESID 5 (K): HA 5.420 5.420 5.378 0.042 RESID 5 (K): C 172.400 172.400 175.663 -3.263 RESID 5 (K): CA 52.300 52.300 54.681 -2.381 RESID 5 (K): CB 33.000 33.000 34.847 -1.847 RESID 5 (K): H 8.570 8.570 8.377 0.193 RESID 6 (I): N 116.900 116.900 120.984 -4.084 RESID 6 (I): HA 4.110 4.110 4.172 -0.062 RESID 6 (I): C 169.800 169.800 173.150 -3.350 RESID 6 (I): CA 55.500 55.500 60.096 -4.596 RESID 6 (I): CB 38.000 38.000 41.551 -3.551 RESID 6 (I): H 8.160 8.160 8.800 -0.640 RESID 7 (T): N 123.000 123.000 125.278 -2.278 RESID 7 (T): HA 5.220 5.220 5.157 0.063 RESID 7 (T): C 169.900 169.900 173.475 -3.575 RESID 7 (T): CA 58.400 58.400 61.207 -2.807 RESID 7 (T): CB 68.700 68.700 69.776 -1.076 RESID 7 (T): H 8.520 8.520 8.262 0.258 RESID 8 (F): N 124.000 124.000 124.428 -0.428 RESID 8 (F): HA 5.150 5.150 5.524 -0.374 RESID 8 (F): C 172.300 172.300 175.236 -2.936 RESID 8 (F): CA 53.600 53.600 55.151 -1.551 RESID 8 (F): CB 40.100 40.100 41.502 -1.402 RESID 8 (F): H 9.290 9.290 9.341 -0.051 RESID 9 (I): N 122.700 122.700 122.600 0.100 RESID 9 (I): HA 4.580 4.580 4.624 -0.044 RESID 9 (I): C 173.600 173.600 176.155 -2.555 RESID 9 (I): CA 58.200 58.200 60.969 -2.769 RESID 9 (I): CB 34.500 34.500 37.917 -3.417 RESID 9 (I): H 9.170 9.170 8.829 0.341 RESID 10 (L): N 126.700 126.700 127.562 -0.862 RESID 10 (L): HA 4.320 4.320 4.354 -0.034 RESID 10 (L): C 176.500 176.500 178.790 -2.290 RESID 10 (L): CA 52.200 52.200 55.045 -2.845 RESID 10 (L): CB 37.500 37.500 42.161 -4.661 RESID 10 (L): H 9.100 9.100 9.066 0.034 RESID 11 (K): N 118.900 118.900 120.245 -1.345 RESID 11 (K): HA 3.960 3.960 4.125 -0.165 RESID 11 (K): C 174.100 174.100 177.697 -3.597 RESID 11 (K): CA 57.400 57.400 58.845 -1.445 RESID 11 (K): CB 28.900 28.900 31.853 -2.953 RESID 11 (K): H 8.520 8.520 8.898 -0.378 RESID 12 (D): N 114.400 114.400 118.524 -4.124 RESID 12 (D): HA 4.520 4.520 4.569 -0.049 RESID 12 (D): C 174.500 174.500 177.008 -2.508 RESID 12 (D): CA 50.400 50.400 53.803 -3.403 RESID 12 (D): CB 37.200 37.200 40.987 -3.787 RESID 12 (D): H 7.690 7.690 7.994 -0.304 RESID 13 (G): N 109.200 109.200 106.505 2.695 RESID 13 (G): C 171.600 171.600 174.332 -2.732 RESID 13 (G): CA 42.400 42.400 45.529 -3.130 RESID 13 (G): H 8.100 8.100 8.145 -0.045 RESID 14 (S): N 118.000 118.000 115.533 2.467 RESID 14 (S): HA 4.280 4.280 4.412 -0.132 RESID 14 (S): C 169.000 169.000 173.777 -4.777 RESID 14 (S): CA 56.500 56.500 58.211 -1.711 RESID 14 (S): CB 61.000 61.000 64.042 -3.042 RESID 14 (S): H 8.110 8.110 7.979 0.131 RESID 15 (Q): N 116.300 116.300 120.887 -4.587 RESID 15 (Q): HA 5.660 5.660 5.311 0.349 RESID 15 (Q): C 173.500 173.500 176.104 -2.604 RESID 15 (Q): CA 51.700 51.700 54.870 -3.170 RESID 15 (Q): CB 29.000 29.000 31.300 -2.300 RESID 15 (Q): H 8.330 8.330 8.520 -0.190 RESID 16 (K): N 122.500 122.500 124.309 -1.809 RESID 16 (K): HA 4.330 4.330 4.615 -0.285 RESID 16 (K): C 171.300 171.300 174.567 -3.267 RESID 16 (K): CA 51.900 51.900 54.975 -3.075 RESID 16 (K): CB 34.000 34.000 35.640 -1.640 RESID 16 (K): H 8.780 8.780 8.713 0.067 RESID 17 (T): N 120.000 120.000 119.930 0.070 RESID 17 (T): HA 5.220 5.220 4.902 0.318 RESID 17 (T): C 170.500 170.500 174.086 -3.586 RESID 17 (T): CA 58.700 58.700 61.128 -2.428 RESID 17 (T): CB 67.900 67.900 69.544 -1.644 RESID 17 (T): H 8.160 8.160 8.553 -0.393 RESID 18 (Y): N 125.600 125.600 127.635 -2.035 RESID 18 (Y): HA 4.840 4.840 4.857 -0.017 RESID 18 (Y): CA 53.000 53.000 54.896 -1.896 RESID 18 (Y): CB 39.100 39.100 41.801 -2.701 RESID 18 (Y): H 9.020 9.020 8.982 0.038 RESID 19 (E): C 174.200 174.200 175.547 -1.347 RESID 19 (E): CA 52.900 52.900 54.892 -1.992 RESID 19 (E): CB 27.300 27.300 31.891 -4.591 RESID 20 (V): N 119.000 119.000 120.611 -1.611 RESID 20 (V): HA 4.840 4.840 4.792 0.048 RESID 20 (V): C 171.200 171.200 173.499 -2.299 RESID 20 (V): CA 56.600 56.600 59.108 -2.508 RESID 20 (V): CB 32.700 32.700 34.484 -1.784 RESID 20 (V): H 9.160 9.160 9.118 0.042 RESID 21 (C): N 117.500 117.500 118.260 -0.760 RESID 21 (C): HA 4.760 4.760 5.278 -0.518 RESID 21 (C): C 171.400 171.400 174.109 -2.709 RESID 21 (C): CA 54.900 54.900 57.574 -2.674 RESID 21 (C): CB 27.200 27.200 32.255 -5.055 RESID 21 (C): H 8.720 8.720 9.010 -0.290 RESID 22 (E): N 120.900 120.900 122.565 -1.665 RESID 22 (E): HA 3.410 3.410 3.938 -0.528 RESID 22 (E): C 174.300 174.300 177.404 -3.104 RESID 22 (E): CA 55.100 55.100 57.649 -2.549 RESID 22 (E): CB 26.800 26.800 29.585 -2.785 RESID 22 (E): H 8.540 8.540 8.407 0.133 RESID 23 (G): N 112.400 112.400 114.836 -2.436 RESID 23 (G): C 171.000 171.000 174.684 -3.684 RESID 23 (G): CA 42.400 42.400 44.840 -2.441 RESID 23 (G): H 8.720 8.720 8.913 -0.193 RESID 24 (E): N 119.600 119.600 122.146 -2.546 RESID 24 (E): HA 4.330 4.330 4.374 -0.044 RESID 24 (E): C 174.400 174.400 175.433 -1.033 RESID 24 (E): CA 54.100 54.100 56.249 -2.149 RESID 24 (E): CB 28.100 28.100 30.460 -2.360 RESID 24 (E): H 7.060 7.060 7.857 -0.797 RESID 25 (T): N 113.600 113.600 114.925 -1.325 RESID 25 (T): HA 5.510 5.510 4.942 0.568 RESID 25 (T): C 173.100 173.100 175.152 -2.052 RESID 25 (T): CA 57.000 57.000 60.791 -3.791 RESID 25 (T): CB 68.700 68.700 70.579 -1.879 RESID 25 (T): H 9.080 9.080 8.526 0.554 RESID 26 (I): N 120.300 120.300 123.205 -2.905 RESID 26 (I): HA 3.630 3.630 3.915 -0.285 RESID 26 (I): C 174.700 174.700 177.298 -2.598 RESID 26 (I): CA 63.700 63.700 65.598 -1.898 RESID 26 (I): CB 33.000 33.000 38.122 -5.122 RESID 26 (I): H 7.860 7.860 8.430 -0.570 RESID 27 (L): N 117.600 117.600 120.474 -2.874 RESID 27 (L): HA 3.750 3.750 4.069 -0.319 RESID 27 (L): C 174.000 174.000 178.536 -4.536 RESID 27 (L): CA 54.900 54.900 57.749 -2.849 RESID 27 (L): CB 39.300 39.300 40.904 -1.604 RESID 27 (L): H 6.580 6.580 7.847 -1.267 RESID 28 (D): N 120.000 120.000 119.645 0.355 RESID 28 (D): HA 4.250 4.250 4.491 -0.241 RESID 28 (D): C 177.900 177.900 178.531 -0.631 RESID 28 (D): CA 55.000 55.000 57.544 -2.543 RESID 28 (D): CB 36.900 36.900 40.812 -3.912 RESID 28 (D): H 7.880 7.880 7.851 0.029 RESID 29 (I): N 122.100 122.100 119.930 2.170 RESID 29 (I): HA 3.740 3.740 4.016 -0.276 RESID 29 (I): C 175.700 175.700 178.053 -2.353 RESID 29 (I): CA 62.100 62.100 64.670 -2.570 RESID 29 (I): CB 36.500 36.500 38.077 -1.577 RESID 29 (I): H 8.340 8.340 8.321 0.019 RESID 30 (A): N 124.100 124.100 124.191 -0.091 RESID 30 (A): HA 3.340 3.340 3.680 -0.340 RESID 30 (A): C 177.600 177.600 179.338 -1.738 RESID 30 (A): CA 52.800 52.800 55.658 -2.858 RESID 30 (A): CB 16.800 16.800 18.229 -1.429 RESID 30 (A): H 8.430 8.430 8.373 0.057 RESID 31 (Q): N 116.000 116.000 116.162 -0.162 RESID 31 (Q): HA 4.160 4.160 4.235 -0.075 RESID 31 (Q): C 178.100 178.100 178.317 -0.217 RESID 31 (Q): CA 56.700 56.700 57.288 -0.588 RESID 31 (Q): CB 25.200 25.200 29.007 -3.807 RESID 31 (Q): H 8.760 8.760 8.581 0.179 RESID 32 (G): N 108.700 108.700 108.334 0.366 RESID 32 (G): C 171.700 171.700 175.277 -3.577 RESID 32 (G): CA 43.200 43.200 46.204 -3.004 RESID 32 (G): H 8.220 8.220 7.825 0.395 RESID 33 (H): N 115.000 115.000 119.360 -4.360 RESID 33 (H): HA 4.430 4.430 4.599 -0.169 RESID 33 (H): C 169.800 169.800 174.413 -4.613 RESID 33 (H): CA 53.400 53.400 56.514 -3.114 RESID 33 (H): CB 25.500 25.500 30.703 -5.203 RESID 33 (H): H 6.980 6.980 8.012 -1.032 RESID 34 (N): N 113.700 113.700 115.528 -1.828 RESID 34 (N): HA 4.330 4.330 4.344 -0.014 RESID 34 (N): C 172.000 172.000 175.045 -3.045 RESID 34 (N): CA 52.100 52.100 53.703 -1.603 RESID 34 (N): CB 34.000 34.000 36.046 -2.046 RESID 34 (N): H 7.700 7.700 7.791 -0.091 RESID 35 (L): N 115.600 115.600 118.610 -3.010 RESID 35 (L): HA 4.250 4.250 4.150 0.100 RESID 35 (L): C 174.900 174.900 177.708 -2.808 RESID 35 (L): CA 51.300 51.300 55.553 -4.253 RESID 35 (L): CB 39.200 39.200 42.564 -3.364 RESID 35 (L): H 7.980 7.980 7.843 0.137 RESID 36 (D): N 120.100 120.100 124.197 -4.097 RESID 36 (D): HA 4.430 4.430 4.577 -0.147 RESID 36 (D): C 171.100 171.100 174.621 -3.521 RESID 36 (D): CA 51.000 51.000 54.474 -3.474 RESID 36 (D): CB 36.200 36.200 39.545 -3.345 RESID 36 (D): H 8.610 8.610 8.737 -0.127 RESID 37 (M): N 123.900 123.900 119.057 4.843 RESID 37 (M): HA 4.280 4.280 4.601 -0.321 RESID 37 (M): C 171.200 171.200 176.109 -4.909 RESID 37 (M): CA 52.800 52.800 54.691 -1.891 RESID 37 (M): CB 33.000 33.000 36.366 -3.366 RESID 37 (M): H 7.670 7.670 7.730 -0.060 RESID 38 (E): N 128.600 128.600 123.096 5.504 RESID 38 (E): HA 4.290 4.290 4.293 -0.003 RESID 38 (E): CA 53.200 53.200 56.208 -3.008 RESID 38 (E): CB 29.400 29.400 28.715 0.685 RESID 38 (E): H 9.060 9.060 9.087 -0.027 RESID 51 (H): C 170.700 170.700 174.453 -3.753 RESID 51 (H): CA 52.800 52.800 56.657 -3.857 RESID 51 (H): CB 27.700 27.700 30.928 -3.228 RESID 53 (I): N 122.200 122.200 120.127 2.073 RESID 53 (I): HA 4.010 4.010 4.839 -0.829 RESID 53 (I): C 174.400 174.400 173.357 1.043 RESID 53 (I): CA 58.700 58.700 58.776 -0.076 RESID 53 (I): CB 36.300 36.300 42.407 -6.106 RESID 53 (I): H 8.800 8.800 8.265 0.535 RESID 54 (V): N 130.200 130.200 125.809 4.391 RESID 54 (V): HA 3.870 3.870 4.693 -0.823 RESID 54 (V): C 172.500 172.500 174.699 -2.199 RESID 54 (V): CA 60.900 60.900 59.737 1.163 RESID 54 (V): CB 29.600 29.600 35.124 -5.524 RESID 54 (V): H 8.380 8.380 8.858 -0.478 RESID 55 (D): N 129.100 129.100 127.554 1.546 RESID 55 (D): HA 4.590 4.590 4.675 -0.085 RESID 55 (D): CA 50.700 50.700 53.507 -2.807 RESID 55 (D): CB 40.500 40.500 41.888 -1.388 RESID 55 (D): H 8.160 8.160 8.112 0.048 RESID 56 (P): HA 4.170 4.170 4.285 -0.115 RESID 56 (P): C 174.900 174.900 177.179 -2.279 RESID 56 (P): CA 63.000 63.000 64.792 -1.792 RESID 56 (P): CB 29.400 29.400 31.730 -2.330 RESID 57 (D): N 117.100 117.100 117.459 -0.359 RESID 57 (D): HA 4.370 4.370 4.483 -0.113 RESID 57 (D): C 174.100 174.100 177.877 -3.777 RESID 57 (D): CA 53.700 53.700 56.757 -3.057 RESID 57 (D): CB 36.800 36.800 41.059 -4.259 RESID 57 (D): H 9.110 9.110 8.293 0.817 RESID 58 (Y): N 115.800 115.800 118.704 -2.904 RESID 58 (Y): HA 4.360 4.360 4.443 -0.083 RESID 58 (Y): C 173.200 173.200 177.824 -4.624 RESID 58 (Y): CA 56.700 56.700 60.062 -3.362 RESID 58 (Y): CB 38.900 38.900 38.935 -0.035 RESID 58 (Y): H 8.190 8.190 7.782 0.408 RESID 59 (Y): N 120.100 120.100 121.593 -1.493 RESID 59 (Y): HA 3.780 3.780 4.123 -0.343 RESID 59 (Y): CA 60.100 60.100 60.500 -0.400 RESID 59 (Y): CB 36.400 36.400 38.155 -1.755 RESID 59 (Y): H 7.420 7.420 8.329 -0.909 RESID 60 (D): N 115.200 115.200 118.751 -3.551 RESID 60 (D): HA 4.360 4.360 4.506 -0.146 RESID 60 (D): C 173.100 173.100 176.371 -3.271 RESID 60 (D): CA 53.400 53.400 55.920 -2.520 RESID 60 (D): CB 37.500 37.500 40.598 -3.098 RESID 60 (D): H 8.440 8.440 8.109 0.331 RESID 61 (A): N 120.200 120.200 120.460 -0.260 RESID 61 (A): HA 4.180 4.180 4.438 -0.258 RESID 61 (A): C 175.000 175.000 177.010 -2.010 RESID 61 (A): CA 49.300 49.300 52.019 -2.719 RESID 61 (A): CB 16.200 16.200 20.019 -3.819 RESID 61 (A): H 7.300 7.300 7.391 -0.091 RESID 62 (L): N 118.000 118.000 122.242 -4.242 RESID 62 (L): HA 4.290 4.290 4.642 -0.352 RESID 62 (L): CA 50.100 50.100 52.705 -2.605 RESID 62 (L): CB 38.700 38.700 42.257 -3.557 RESID 62 (L): H 6.680 6.680 7.479 -0.799 RESID 63 (P): HA 4.320 4.320 4.540 -0.220 RESID 63 (P): C 173.500 173.500 175.994 -2.494 RESID 63 (P): CA 59.700 59.700 61.992 -2.292 RESID 63 (P): CB 28.500 28.500 32.501 -4.001 RESID 64 (E): N 124.500 124.500 119.057 5.443 RESID 64 (E): HA 4.180 4.180 4.546 -0.366 RESID 64 (E): CA 52.500 52.500 54.586 -2.086 RESID 64 (E): CB 25.800 25.800 29.812 -4.012 RESID 64 (E): H 8.590 8.590 8.328 0.262 RESID 65 (P): HA 4.170 4.170 4.665 -0.495 RESID 65 (P): C 174.900 174.900 176.384 -1.484 RESID 65 (P): CA 63.000 63.000 62.341 0.659 RESID 65 (P): CB 28.500 28.500 33.425 -4.925 RESID 66 (E): N 123.300 123.300 119.344 3.956 RESID 66 (E): HA 4.330 4.330 4.187 0.143 RESID 66 (E): C 174.200 174.200 177.418 -3.218 RESID 66 (E): CA 52.500 52.500 56.895 -4.395 RESID 66 (E): CB 27.400 27.400 30.401 -3.001 RESID 66 (E): H 9.080 9.080 8.579 0.501 RESID 67 (D): N 120.100 120.100 121.619 -1.519 RESID 67 (D): HA 4.240 4.240 4.552 -0.312 RESID 67 (D): C 174.900 174.900 176.791 -1.891 RESID 67 (D): CA 55.400 55.400 56.193 -0.792 RESID 67 (D): CB 37.800 37.800 40.904 -3.104 RESID 67 (D): H 8.690 8.690 8.616 0.074 RESID 68 (D): N 116.800 116.800 116.271 0.529 RESID 68 (D): HA 4.240 4.240 4.547 -0.307 RESID 68 (D): C 175.500 175.500 177.589 -2.089 RESID 68 (D): CA 54.300 54.300 55.798 -1.498 RESID 68 (D): CB 36.100 36.100 41.053 -4.953 RESID 68 (D): H 8.400 8.400 8.257 0.143 RESID 69 (E): N 123.600 123.600 119.783 3.817 RESID 69 (E): HA 4.150 4.150 4.158 -0.008 RESID 69 (E): C 175.200 175.200 178.765 -3.565 RESID 69 (E): CA 56.200 56.200 59.174 -2.974 RESID 69 (E): CB 26.000 26.000 29.899 -3.899 RESID 69 (E): H 7.530 7.530 7.808 -0.278 RESID 70 (N): N 119.100 119.100 118.315 0.785 RESID 70 (N): HA 4.360 4.360 4.435 -0.075 RESID 70 (N): C 175.200 175.200 177.150 -1.950 RESID 70 (N): CA 53.700 53.700 55.744 -2.044 RESID 70 (N): CB 34.800 34.800 37.561 -2.761 RESID 70 (N): H 7.960 7.960 8.425 -0.465 RESID 71 (D): N 118.400 118.400 120.766 -2.366 RESID 71 (D): HA 4.250 4.250 4.495 -0.245 RESID 71 (D): C 176.000 176.000 177.688 -1.688 RESID 71 (D): CA 54.600 54.600 56.823 -2.223 RESID 71 (D): CB 37.500 37.500 40.944 -3.444 RESID 71 (D): H 8.250 8.250 8.375 -0.125 RESID 72 (M): N 117.300 117.300 116.897 0.403 RESID 72 (M): HA 4.370 4.370 4.139 0.231 RESID 72 (M): C 177.800 177.800 177.710 0.090 RESID 72 (M): CA 53.700 53.700 58.572 -4.872 RESID 72 (M): CB 32.400 32.400 32.556 -0.156 RESID 72 (M): H 7.240 7.240 7.652 -0.412 RESID 73 (L): N 123.000 123.000 119.922 3.078 RESID 73 (L): HA 3.760 3.760 4.371 -0.611 RESID 73 (L): C 175.700 175.700 179.421 -3.721 RESID 73 (L): CA 54.900 54.900 57.004 -2.104 RESID 73 (L): CB 38.100 38.100 41.916 -3.816 RESID 73 (L): H 8.600 8.600 7.354 1.246 RESID 74 (D): N 118.500 118.500 119.628 -1.128 RESID 74 (D): HA 4.340 4.340 4.417 -0.077 RESID 74 (D): C 174.700 174.700 178.046 -3.346 RESID 74 (D): CA 54.300 54.300 56.996 -2.696 RESID 74 (D): CB 38.200 38.200 40.871 -2.671 RESID 74 (D): H 7.250 7.250 7.774 -0.524 RESID 75 (L): N 116.300 116.300 118.112 -1.812 RESID 75 (L): HA 4.300 4.300 4.181 0.119 RESID 75 (L): C 174.500 174.500 177.587 -3.087 RESID 75 (L): CA 51.300 51.300 55.788 -4.488 RESID 75 (L): CB 39.600 39.600 41.753 -2.153 RESID 75 (L): H 7.000 7.000 7.480 -0.480 RESID 76 (A): N 124.600 124.600 120.237 4.363 RESID 76 (A): HA 4.100 4.100 4.201 -0.101 RESID 76 (A): C 174.200 174.200 175.964 -1.764 RESID 76 (A): CA 49.500 49.500 51.422 -1.922 RESID 76 (A): CB 15.200 15.200 19.826 -4.626 RESID 76 (A): H 7.590 7.590 7.632 -0.042 RESID 77 (Y): N 122.900 122.900 121.512 1.388 RESID 77 (Y): HA 4.430 4.430 4.300 0.130 RESID 77 (Y): C 174.100 174.100 177.031 -2.931 RESID 77 (Y): CA 54.900 54.900 59.609 -4.709 RESID 77 (Y): CB 35.900 35.900 39.491 -3.591 RESID 77 (Y): H 8.150 8.150 8.544 -0.394 RESID 78 (G): N 112.900 112.900 114.544 -1.644 RESID 78 (G): C 171.800 171.800 173.876 -2.076 RESID 78 (G): CA 43.700 43.700 44.656 -0.956 RESID 78 (G): H 8.320 8.320 7.948 0.372 RESID 79 (L): N 119.300 119.300 119.583 -0.283 RESID 79 (L): HA 3.790 3.790 4.349 -0.559 RESID 79 (L): C 174.000 174.000 176.439 -2.439 RESID 79 (L): CA 54.000 54.000 55.395 -1.395 RESID 79 (L): CB 39.900 39.900 42.856 -2.956 RESID 79 (L): H 7.120 7.120 7.896 -0.776 RESID 80 (T): N 118.500 118.500 118.649 -0.149 RESID 80 (T): HA 4.860 4.860 4.509 0.351 RESID 80 (T): C 173.300 173.300 175.292 -1.992 RESID 80 (T): CA 57.600 57.600 60.634 -3.034 RESID 80 (T): CB 71.000 71.000 69.929 1.071 RESID 80 (T): H 9.240 9.240 8.005 1.235 RESID 81 (E): N 118.000 118.000 119.967 -1.967 RESID 81 (E): HA 4.110 4.110 4.101 0.009 RESID 81 (E): C 173.900 173.900 176.387 -2.487 RESID 81 (E): CA 55.400 55.400 58.783 -3.383 RESID 81 (E): CB 26.700 26.700 29.512 -2.812 RESID 81 (E): H 9.020 9.020 8.830 0.190 RESID 82 (T): N 106.400 106.400 105.917 0.483 RESID 82 (T): HA 3.950 3.950 2.814 1.136 RESID 82 (T): C 171.700 171.700 173.716 -2.016 RESID 82 (T): CA 56.800 56.800 59.740 -2.940 RESID 82 (T): CB 63.800 63.800 68.138 -4.338 RESID 82 (T): H 7.630 7.630 7.451 0.179 RESID 83 (S): N 121.500 121.500 119.294 2.206 RESID 83 (S): HA 5.080 5.080 4.280 0.800 RESID 83 (S): C 170.900 170.900 174.099 -3.199 RESID 83 (S): CA 59.000 59.000 59.852 -0.852 RESID 83 (S): CB 61.700 61.700 63.565 -1.865 RESID 83 (S): H 6.930 6.930 7.677 -0.747 RESID 84 (R): N 119.300 119.300 124.737 -5.437 RESID 84 (R): HA 4.870 4.870 4.694 0.176 RESID 84 (R): C 172.400 172.400 174.468 -2.068 RESID 84 (R): CA 49.300 49.300 53.415 -4.115 RESID 84 (R): CB 32.400 32.400 34.432 -2.032 RESID 84 (R): H 9.280 9.280 8.752 0.528 RESID 88 (Q): HA 4.430 4.430 4.436 -0.006 RESID 88 (Q): C 172.500 172.500 173.854 -1.354 RESID 88 (Q): CA 51.000 51.000 55.580 -4.580 RESID 88 (Q): CB 27.000 27.000 29.745 -2.745 RESID 90 (K): N 123.700 123.700 124.940 -1.240 RESID 90 (K): HA 4.450 4.450 5.060 -0.610 RESID 90 (K): C 173.500 173.500 175.808 -2.308 RESID 90 (K): CA 51.500 51.500 53.938 -2.438 RESID 90 (K): CB 31.900 31.900 34.718 -2.818 RESID 90 (K): H 8.330 8.330 8.106 0.224 RESID 91 (M): N 118.200 118.200 120.394 -2.194 RESID 91 (M): HA 4.330 4.330 4.624 -0.294 RESID 91 (M): C 174.300 174.300 175.872 -1.572 RESID 91 (M): CA 51.800 51.800 55.227 -3.427 RESID 91 (M): CB 27.200 27.200 31.437 -4.237 RESID 91 (M): H 8.620 8.620 8.661 -0.041 RESID 92 (S): N 117.000 117.000 117.907 -0.907 RESID 92 (S): HA 4.610 4.610 5.068 -0.458 RESID 92 (S): C 171.300 171.300 175.623 -4.323 RESID 92 (S): CA 54.000 54.000 56.746 -2.746 RESID 92 (S): CB 63.700 63.700 66.324 -2.624 RESID 92 (S): H 6.970 6.970 8.157 -1.187 RESID 93 (K): N 121.700 121.700 119.588 2.112 RESID 93 (K): HA 3.970 3.970 4.109 -0.139 RESID 93 (K): C 175.200 175.200 177.946 -2.746 RESID 93 (K): CA 56.700 56.700 59.022 -2.322 RESID 93 (K): CB 29.100 29.100 31.873 -2.773 RESID 93 (K): H 9.260 9.260 8.962 0.298 RESID 94 (D): N 116.700 116.700 120.197 -3.497 RESID 94 (D): HA 4.360 4.360 4.558 -0.198 RESID 94 (D): C 174.300 174.300 177.480 -3.180 RESID 94 (D): CA 53.700 53.700 56.160 -2.460 RESID 94 (D): CB 37.900 37.900 41.212 -3.312 RESID 94 (D): H 8.020 8.020 7.682 0.338 RESID 95 (I): N 109.000 109.000 112.935 -3.935 RESID 95 (I): HA 4.660 4.660 4.512 0.148 RESID 95 (I): C 170.600 170.600 175.063 -4.463 RESID 95 (I): CA 57.300 57.300 60.336 -3.036 RESID 95 (I): CB 35.200 35.200 38.405 -3.205 RESID 95 (I): H 7.240 7.240 7.677 -0.437 RESID 96 (D): N 119.800 119.800 123.488 -3.688 RESID 96 (D): HA 4.180 4.180 4.459 -0.279 RESID 96 (D): C 174.900 174.900 176.796 -1.896 RESID 96 (D): CA 53.700 53.700 54.714 -1.014 RESID 96 (D): CB 39.000 39.000 39.314 -0.314 RESID 96 (D): H 6.950 6.950 8.032 -1.082 RESID 97 (G): N 118.500 118.500 114.320 4.180 RESID 97 (G): C 170.500 170.500 173.875 -3.375 RESID 97 (G): CA 42.300 42.300 44.438 -2.138 RESID 97 (G): H 9.210 9.210 8.335 0.875 RESID 98 (I): N 121.300 121.300 120.776 0.524 RESID 98 (I): HA 4.600 4.600 2.095 2.505 RESID 98 (I): CA 58.600 58.600 61.932 -3.332 RESID 98 (I): CB 34.700 34.700 38.683 -3.983 RESID 98 (I): H 7.660 7.660 7.868 -0.208 RESID 99 (R): HA 5.350 5.350 5.245 0.105 RESID 99 (R): C 172.200 172.200 175.165 -2.965 RESID 99 (R): CA 50.100 50.100 54.163 -4.063 RESID 99 (R): CB 30.500 30.500 33.461 -2.961 RESID 100 (V): N 114.900 114.900 115.829 -0.929 RESID 100 (V): HA 4.820 4.820 5.121 -0.301 RESID 100 (V): C 169.600 169.600 173.342 -3.742 RESID 100 (V): CA 55.200 55.200 59.423 -4.223 RESID 100 (V): CB 32.300 32.300 36.376 -4.075 RESID 100 (V): H 8.440 8.440 8.915 -0.475 RESID 101 (A): N 123.400 123.400 122.425 0.975 RESID 101 (A): HA 5.310 5.310 5.071 0.239 RESID 101 (A): C 174.400 174.400 175.317 -0.917 RESID 101 (A): CA 46.800 46.800 49.802 -3.002 RESID 101 (A): CB 18.800 18.800 22.438 -3.638 RESID 101 (A): H 9.040 9.040 8.947 0.093 RESID 102 (L): N 120.600 120.600 121.442 -0.842 RESID 102 (L): HA 4.570 4.570 5.016 -0.446 RESID 102 (L): CA 52.200 52.200 53.163 -0.963 RESID 102 (L): CB 37.900 37.900 44.254 -6.354 RESID 102 (L): H 8.260 8.260 8.340 -0.080 RESID 112 (N): HA 4.580 4.580 4.839 -0.259 RESID 112 (N): C 171.900 171.900 172.963 -1.063 RESID 112 (N): CA 50.400 50.400 52.928 -2.528 RESID 112 (N): CB 36.700 36.700 40.640 -3.940 RESID 113 (D): N 120.300 120.300 121.125 -0.825 RESID 113 (D): HA 4.440 4.440 5.034 -0.594 RESID 113 (D): C 173.000 173.000 175.679 -2.679 RESID 113 (D): CA 51.600 51.600 53.108 -1.508 RESID 113 (D): CB 38.100 38.100 43.409 -5.309 RESID 113 (D): H 8.040 8.040 8.365 -0.325 RESID 114 (F): N 120.100 120.100 121.573 -1.473 RESID 114 (F): HA 4.610 4.610 4.279 0.331 RESID 114 (F): C 172.200 172.200 175.090 -2.890 RESID 114 (F): CA 54.900 54.900 60.160 -5.260 RESID 114 (F): CB 36.500 36.500 39.472 -2.972 RESID 114 (F): H 8.110 8.110 8.778 -0.668 N HA C CA CB H RESID 3 (E): -0.761 -0.471 -2.897 -1.948 -3.340 0.454 RESID 4 (L): -2.375 -0.149 -2.153 -2.976 -4.869 -0.463 RESID 5 (K): 0.147 0.042 -3.263 -2.381 -1.847 0.193 RESID 6 (I): -4.084 -0.062 -3.350 -4.596 -3.551 -0.640 RESID 7 (T): -2.278 0.063 -3.575 -2.807 -1.076 0.258 RESID 8 (F): -0.428 -0.374 -2.936 -1.551 -1.402 -0.051 RESID 9 (I): 0.100 -0.044 -2.555 -2.769 -3.417 0.341 RESID 10 (L): -0.862 -0.034 -2.290 -2.845 -4.661 0.034 RESID 11 (K): -1.345 -0.165 -3.597 -1.445 -2.953 -0.378 RESID 12 (D): -4.124 -0.049 -2.508 -3.403 -3.787 -0.304 RESID 13 (G): 2.695 ----- -2.732 -3.130 ----- -0.045 RESID 14 (S): 2.467 -0.132 -4.777 -1.711 -3.042 0.131 RESID 15 (Q): -4.587 0.349 -2.604 -3.170 -2.300 -0.190 RESID 16 (K): -1.809 -0.285 -3.267 -3.075 -1.640 0.067 RESID 17 (T): 0.070 0.318 -3.586 -2.428 -1.644 -0.393 RESID 18 (Y): -2.035 -0.017 ----- -1.896 -2.701 0.038 RESID 19 (E): ----- ----- -1.347 -1.992 -4.591 ----- RESID 20 (V): -1.611 0.048 -2.299 -2.508 -1.784 0.042 RESID 21 (C): -0.760 -0.518 -2.709 -2.674 -5.055 -0.290 RESID 22 (E): -1.665 -0.528 -3.104 -2.549 -2.785 0.133 RESID 23 (G): -2.436 ----- -3.684 -2.441 ----- -0.193 RESID 24 (E): -2.546 -0.044 -1.033 -2.149 -2.360 -0.797 RESID 25 (T): -1.325 0.568 -2.052 -3.791 -1.879 0.554 RESID 26 (I): -2.905 -0.285 -2.598 -1.898 -5.122 -0.570 RESID 27 (L): -2.874 -0.319 -4.536 -2.849 -1.604 -1.267 RESID 28 (D): 0.355 -0.241 -0.631 -2.543 -3.912 0.029 RESID 29 (I): 2.170 -0.276 -2.353 -2.570 -1.577 0.019 RESID 30 (A): -0.091 -0.340 -1.738 -2.858 -1.429 0.057 RESID 31 (Q): -0.162 -0.075 -0.217 -0.588 -3.807 0.179 RESID 32 (G): 0.366 ----- -3.577 -3.004 ----- 0.395 RESID 33 (H): -4.360 -0.169 -4.613 -3.114 -5.203 -1.032 RESID 34 (N): -1.828 -0.014 -3.045 -1.603 -2.046 -0.091 RESID 35 (L): -3.010 0.100 -2.808 -4.253 -3.364 0.137 RESID 36 (D): -4.097 -0.147 -3.521 -3.474 -3.345 -0.127 RESID 37 (M): 4.843 -0.321 -4.909 -1.891 -3.366 -0.060 RESID 38 (E): 5.504 -0.003 ----- -3.008 0.685 -0.027 RESID 51 (H): ----- ----- -3.753 -3.857 -3.228 ----- RESID 53 (I): 2.073 -0.829 1.043 -0.076 -6.106 0.535 RESID 54 (V): 4.391 -0.823 -2.199 1.163 -5.524 -0.478 RESID 55 (D): 1.546 -0.085 ----- -2.807 -1.388 0.048 RESID 56 (P): ----- -0.115 -2.279 -1.792 -2.330 ----- RESID 57 (D): -0.359 -0.113 -3.777 -3.057 -4.259 0.817 RESID 58 (Y): -2.904 -0.083 -4.624 -3.362 -0.035 0.408 RESID 59 (Y): -1.493 -0.343 ----- -0.400 -1.755 -0.909 RESID 60 (D): -3.551 -0.146 -3.271 -2.520 -3.098 0.331 RESID 61 (A): -0.260 -0.258 -2.010 -2.719 -3.819 -0.091 RESID 62 (L): -4.242 -0.352 ----- -2.605 -3.557 -0.799 RESID 63 (P): ----- -0.220 -2.494 -2.292 -4.001 ----- RESID 64 (E): 5.443 -0.366 ----- -2.086 -4.012 0.262 RESID 65 (P): ----- -0.495 -1.484 0.659 -4.925 ----- RESID 66 (E): 3.956 0.143 -3.218 -4.395 -3.001 0.501 RESID 67 (D): -1.519 -0.312 -1.891 -0.792 -3.104 0.074 RESID 68 (D): 0.529 -0.307 -2.089 -1.498 -4.953 0.143 RESID 69 (E): 3.817 -0.008 -3.565 -2.974 -3.899 -0.278 RESID 70 (N): 0.785 -0.075 -1.950 -2.044 -2.761 -0.465 RESID 71 (D): -2.366 -0.245 -1.688 -2.223 -3.444 -0.125 RESID 72 (M): 0.403 0.231 0.090 -4.872 -0.156 -0.412 RESID 73 (L): 3.078 -0.611 -3.721 -2.104 -3.816 1.246 RESID 74 (D): -1.128 -0.077 -3.346 -2.696 -2.671 -0.524 RESID 75 (L): -1.812 0.119 -3.087 -4.488 -2.153 -0.480 RESID 76 (A): 4.363 -0.101 -1.764 -1.922 -4.626 -0.042 RESID 77 (Y): 1.388 0.130 -2.931 -4.709 -3.591 -0.394 RESID 78 (G): -1.644 ----- -2.076 -0.956 ----- 0.372 RESID 79 (L): -0.283 -0.559 -2.439 -1.395 -2.956 -0.776 RESID 80 (T): -0.149 0.351 -1.992 -3.034 1.071 1.235 RESID 81 (E): -1.967 0.009 -2.487 -3.383 -2.812 0.190 RESID 82 (T): 0.483 1.136 -2.016 -2.940 -4.338 0.179 RESID 83 (S): 2.206 0.800 -3.199 -0.852 -1.865 -0.747 RESID 84 (R): -5.437 0.176 -2.068 -4.115 -2.032 0.528 RESID 88 (Q): ----- -0.006 -1.354 -4.580 -2.745 ----- RESID 90 (K): -1.240 -0.610 -2.308 -2.438 -2.818 0.224 RESID 91 (M): -2.194 -0.294 -1.572 -3.427 -4.237 -0.041 RESID 92 (S): -0.907 -0.458 -4.323 -2.746 -2.624 -1.187 RESID 93 (K): 2.112 -0.139 -2.746 -2.322 -2.773 0.298 RESID 94 (D): -3.497 -0.198 -3.180 -2.460 -3.312 0.338 RESID 95 (I): -3.935 0.148 -4.463 -3.036 -3.205 -0.437 RESID 96 (D): -3.688 -0.279 -1.896 -1.014 -0.314 -1.082 RESID 97 (G): 4.180 ----- -3.375 -2.138 ----- 0.875 RESID 98 (I): 0.524 2.505 ----- -3.332 -3.983 -0.208 RESID 99 (R): ----- 0.105 -2.965 -4.063 -2.961 ----- RESID 100 (V): -0.929 -0.301 -3.742 -4.223 -4.075 -0.475 RESID 101 (A): 0.975 0.239 -0.917 -3.002 -3.638 0.093 RESID 102 (L): -0.842 -0.446 ----- -0.963 -6.354 -0.080 RESID 112 (N): ----- -0.259 -1.063 -2.528 -3.940 ----- RESID 113 (D): -0.825 -0.594 -2.679 -1.508 -5.309 -0.325 RESID 114 (F): -1.473 0.331 -2.890 -5.260 -2.972 -0.668 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 78 Average Difference: 0.539 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 88 Average Difference: 0.063 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 2.858 ppm Count: 79 Average Difference: 2.634 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 2.814 ppm Count: 87 Average Difference: 2.561 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 3.390 ppm Count: 82 Average Difference: 3.077 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 78 Average Difference: 0.079 +/- 0.498 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.037 0.203 RESID 2 (E): C 173.400 173.400 175.280 -1.880 RESID 2 (E): CA 53.400 53.400 56.894 -3.494 RESID 2 (E): CB 27.000 27.000 28.579 -1.579 RESID 3 (E): N 121.200 121.200 117.950 3.250 RESID 3 (E): HA 4.380 4.380 5.022 -0.642 RESID 3 (E): C 173.000 173.000 176.051 -3.051 RESID 3 (E): CA 54.400 54.400 55.311 -0.911 RESID 3 (E): CB 27.400 27.400 30.995 -3.595 RESID 3 (E): H 8.510 8.510 8.175 0.335 RESID 4 (L): N 122.400 122.400 123.074 -0.674 RESID 4 (L): HA 4.550 4.550 4.970 -0.420 RESID 4 (L): C 172.900 172.900 175.260 -2.360 RESID 4 (L): CA 50.400 50.400 53.600 -3.200 RESID 4 (L): CB 41.700 41.700 46.590 -4.889 RESID 4 (L): H 8.460 8.460 8.854 -0.394 RESID 5 (K): N 119.300 119.300 119.190 0.110 RESID 5 (K): HA 5.420 5.420 5.400 0.020 RESID 5 (K): C 172.400 172.400 174.500 -2.100 RESID 5 (K): CA 52.300 52.300 54.581 -2.281 RESID 5 (K): CB 33.000 33.000 36.589 -3.589 RESID 5 (K): H 8.570 8.570 8.287 0.283 RESID 6 (I): N 116.900 116.900 121.964 -5.064 RESID 6 (I): HA 4.110 4.110 4.558 -0.448 RESID 6 (I): C 169.800 169.800 173.262 -3.462 RESID 6 (I): CA 55.500 55.500 59.694 -4.194 RESID 6 (I): CB 38.000 38.000 41.042 -3.042 RESID 6 (I): H 8.160 8.160 8.840 -0.680 RESID 7 (T): N 123.000 123.000 125.591 -2.591 RESID 7 (T): HA 5.220 5.220 5.041 0.179 RESID 7 (T): C 169.900 169.900 173.514 -3.614 RESID 7 (T): CA 58.400 58.400 61.172 -2.772 RESID 7 (T): CB 68.700 68.700 69.690 -0.990 RESID 7 (T): H 8.520 8.520 8.629 -0.109 RESID 8 (F): N 124.000 124.000 124.642 -0.642 RESID 8 (F): HA 5.150 5.150 5.602 -0.452 RESID 8 (F): C 172.300 172.300 174.873 -2.573 RESID 8 (F): CA 53.600 53.600 55.160 -1.560 RESID 8 (F): CB 40.100 40.100 41.754 -1.654 RESID 8 (F): H 9.290 9.290 9.230 0.060 RESID 9 (I): N 122.700 122.700 122.057 0.643 RESID 9 (I): HA 4.580 4.580 4.963 -0.383 RESID 9 (I): C 173.600 173.600 175.885 -2.285 RESID 9 (I): CA 58.200 58.200 59.248 -1.048 RESID 9 (I): CB 34.500 34.500 37.721 -3.221 RESID 9 (I): H 9.170 9.170 8.894 0.276 RESID 10 (L): N 126.700 126.700 127.308 -0.608 RESID 10 (L): HA 4.320 4.320 4.443 -0.123 RESID 10 (L): C 176.500 176.500 178.554 -2.054 RESID 10 (L): CA 52.200 52.200 55.057 -2.857 RESID 10 (L): CB 37.500 37.500 42.339 -4.839 RESID 10 (L): H 9.100 9.100 9.051 0.049 RESID 11 (K): N 118.900 118.900 119.290 -0.390 RESID 11 (K): HA 3.960 3.960 4.221 -0.261 RESID 11 (K): C 174.100 174.100 177.738 -3.638 RESID 11 (K): CA 57.400 57.400 58.079 -0.679 RESID 11 (K): CB 28.900 28.900 32.128 -3.228 RESID 11 (K): H 8.520 8.520 9.111 -0.591 RESID 12 (D): N 114.400 114.400 118.349 -3.949 RESID 12 (D): HA 4.520 4.520 4.687 -0.167 RESID 12 (D): C 174.500 174.500 176.732 -2.232 RESID 12 (D): CA 50.400 50.400 53.750 -3.350 RESID 12 (D): CB 37.200 37.200 41.220 -4.020 RESID 12 (D): H 7.690 7.690 8.190 -0.500 RESID 13 (G): N 109.200 109.200 108.902 0.298 RESID 13 (G): C 171.600 171.600 174.471 -2.871 RESID 13 (G): CA 42.400 42.400 45.789 -3.389 RESID 13 (G): H 8.100 8.100 7.899 0.201 RESID 14 (S): N 118.000 118.000 115.827 2.173 RESID 14 (S): HA 4.280 4.280 4.375 -0.095 RESID 14 (S): C 169.000 169.000 173.812 -4.812 RESID 14 (S): CA 56.500 56.500 58.981 -2.481 RESID 14 (S): CB 61.000 61.000 63.828 -2.828 RESID 14 (S): H 8.110 8.110 8.083 0.027 RESID 15 (Q): N 116.300 116.300 120.181 -3.881 RESID 15 (Q): HA 5.660 5.660 5.259 0.401 RESID 15 (Q): C 173.500 173.500 176.070 -2.570 RESID 15 (Q): CA 51.700 51.700 55.024 -3.324 RESID 15 (Q): CB 29.000 29.000 31.658 -2.658 RESID 15 (Q): H 8.330 8.330 8.480 -0.150 RESID 16 (K): N 122.500 122.500 124.587 -2.087 RESID 16 (K): HA 4.330 4.330 4.575 -0.245 RESID 16 (K): C 171.300 171.300 174.493 -3.193 RESID 16 (K): CA 51.900 51.900 55.027 -3.127 RESID 16 (K): CB 34.000 34.000 35.187 -1.187 RESID 16 (K): H 8.780 8.780 8.736 0.044 RESID 17 (T): N 120.000 120.000 119.869 0.131 RESID 17 (T): HA 5.220 5.220 4.925 0.295 RESID 17 (T): C 170.500 170.500 173.697 -3.197 RESID 17 (T): CA 58.700 58.700 60.874 -2.175 RESID 17 (T): CB 67.900 67.900 69.415 -1.515 RESID 17 (T): H 8.160 8.160 8.428 -0.268 RESID 18 (Y): N 125.600 125.600 127.126 -1.526 RESID 18 (Y): HA 4.840 4.840 4.731 0.109 RESID 18 (Y): CA 53.000 53.000 55.043 -2.043 RESID 18 (Y): CB 39.100 39.100 41.830 -2.730 RESID 18 (Y): H 9.020 9.020 9.164 -0.144 RESID 19 (E): C 174.200 174.200 175.629 -1.429 RESID 19 (E): CA 52.900 52.900 55.657 -2.757 RESID 19 (E): CB 27.300 27.300 31.544 -4.244 RESID 20 (V): N 119.000 119.000 118.615 0.385 RESID 20 (V): HA 4.840 4.840 4.769 0.071 RESID 20 (V): C 171.200 171.200 174.028 -2.828 RESID 20 (V): CA 56.600 56.600 60.008 -3.408 RESID 20 (V): CB 32.700 32.700 34.752 -2.052 RESID 20 (V): H 9.160 9.160 8.826 0.334 RESID 21 (C): N 117.500 117.500 119.232 -1.732 RESID 21 (C): HA 4.760 4.760 5.415 -0.655 RESID 21 (C): C 171.400 171.400 174.655 -3.255 RESID 21 (C): CA 54.900 54.900 56.087 -1.187 RESID 21 (C): CB 27.200 27.200 30.383 -3.183 RESID 21 (C): H 8.720 8.720 8.545 0.175 RESID 22 (E): N 120.900 120.900 122.565 -1.665 RESID 22 (E): HA 3.410 3.410 3.807 -0.397 RESID 22 (E): C 174.300 174.300 177.384 -3.084 RESID 22 (E): CA 55.100 55.100 58.412 -3.312 RESID 22 (E): CB 26.800 26.800 30.100 -3.300 RESID 22 (E): H 8.540 8.540 8.091 0.449 RESID 23 (G): N 112.400 112.400 115.032 -2.632 RESID 23 (G): C 171.000 171.000 174.547 -3.547 RESID 23 (G): CA 42.400 42.400 44.981 -2.581 RESID 23 (G): H 8.720 8.720 8.942 -0.222 RESID 24 (E): N 119.600 119.600 123.043 -3.443 RESID 24 (E): HA 4.330 4.330 4.270 0.060 RESID 24 (E): C 174.400 174.400 176.402 -2.002 RESID 24 (E): CA 54.100 54.100 56.566 -2.466 RESID 24 (E): CB 28.100 28.100 29.541 -1.441 RESID 24 (E): H 7.060 7.060 7.751 -0.691 RESID 25 (T): N 113.600 113.600 120.181 -6.581 RESID 25 (T): HA 5.510 5.510 4.561 0.949 RESID 25 (T): C 173.100 173.100 175.623 -2.523 RESID 25 (T): CA 57.000 57.000 62.607 -5.607 RESID 25 (T): CB 68.700 68.700 69.996 -1.296 RESID 25 (T): H 9.080 9.080 8.352 0.728 RESID 26 (I): N 120.300 120.300 125.695 -5.395 RESID 26 (I): HA 3.630 3.630 3.872 -0.242 RESID 26 (I): C 174.700 174.700 177.661 -2.961 RESID 26 (I): CA 63.700 63.700 64.454 -0.754 RESID 26 (I): CB 33.000 33.000 37.686 -4.686 RESID 26 (I): H 7.860 7.860 8.721 -0.861 RESID 27 (L): N 117.600 117.600 121.283 -3.683 RESID 27 (L): HA 3.750 3.750 3.982 -0.232 RESID 27 (L): C 174.000 174.000 178.271 -4.271 RESID 27 (L): CA 54.900 54.900 58.849 -3.949 RESID 27 (L): CB 39.300 39.300 40.854 -1.554 RESID 27 (L): H 6.580 6.580 7.878 -1.298 RESID 28 (D): N 120.000 120.000 119.780 0.220 RESID 28 (D): HA 4.250 4.250 4.366 -0.116 RESID 28 (D): C 177.900 177.900 179.263 -1.363 RESID 28 (D): CA 55.000 55.000 57.748 -2.748 RESID 28 (D): CB 36.900 36.900 40.390 -3.490 RESID 28 (D): H 7.880 7.880 8.477 -0.597 RESID 29 (I): N 122.100 122.100 120.693 1.407 RESID 29 (I): HA 3.740 3.740 3.915 -0.175 RESID 29 (I): C 175.700 175.700 177.876 -2.176 RESID 29 (I): CA 62.100 62.100 65.161 -3.061 RESID 29 (I): CB 36.500 36.500 38.014 -1.514 RESID 29 (I): H 8.340 8.340 8.435 -0.095 RESID 30 (A): N 124.100 124.100 122.910 1.190 RESID 30 (A): HA 3.340 3.340 3.613 -0.273 RESID 30 (A): C 177.600 177.600 179.682 -2.082 RESID 30 (A): CA 52.800 52.800 55.424 -2.624 RESID 30 (A): CB 16.800 16.800 18.047 -1.247 RESID 30 (A): H 8.430 8.430 8.060 0.370 RESID 31 (Q): N 116.000 116.000 115.694 0.306 RESID 31 (Q): HA 4.160 4.160 4.194 -0.034 RESID 31 (Q): C 178.100 178.100 178.189 -0.089 RESID 31 (Q): CA 56.700 56.700 57.545 -0.845 RESID 31 (Q): CB 25.200 25.200 29.099 -3.899 RESID 31 (Q): H 8.760 8.760 8.412 0.348 RESID 32 (G): N 108.700 108.700 107.487 1.213 RESID 32 (G): C 171.700 171.700 175.354 -3.654 RESID 32 (G): CA 43.200 43.200 45.805 -2.605 RESID 32 (G): H 8.220 8.220 7.861 0.359 RESID 33 (H): N 115.000 115.000 119.480 -4.480 RESID 33 (H): HA 4.430 4.430 4.536 -0.106 RESID 33 (H): C 169.800 169.800 174.302 -4.502 RESID 33 (H): CA 53.400 53.400 56.907 -3.507 RESID 33 (H): CB 25.500 25.500 30.438 -4.938 RESID 33 (H): H 6.980 6.980 8.141 -1.161 RESID 34 (N): N 113.700 113.700 114.433 -0.733 RESID 34 (N): HA 4.330 4.330 4.300 0.030 RESID 34 (N): C 172.000 172.000 174.771 -2.771 RESID 34 (N): CA 52.100 52.100 53.646 -1.546 RESID 34 (N): CB 34.000 34.000 36.270 -2.270 RESID 34 (N): H 7.700 7.700 7.819 -0.119 RESID 35 (L): N 115.600 115.600 118.481 -2.881 RESID 35 (L): HA 4.250 4.250 4.173 0.077 RESID 35 (L): C 174.900 174.900 177.286 -2.386 RESID 35 (L): CA 51.300 51.300 55.496 -4.196 RESID 35 (L): CB 39.200 39.200 42.639 -3.438 RESID 35 (L): H 7.980 7.980 7.654 0.326 RESID 36 (D): N 120.100 120.100 123.141 -3.041 RESID 36 (D): HA 4.430 4.430 4.556 -0.126 RESID 36 (D): C 171.100 171.100 174.979 -3.879 RESID 36 (D): CA 51.000 51.000 54.848 -3.848 RESID 36 (D): CB 36.200 36.200 39.940 -3.740 RESID 36 (D): H 8.610 8.610 8.614 -0.004 RESID 37 (M): N 123.900 123.900 119.128 4.772 RESID 37 (M): HA 4.280 4.280 4.885 -0.605 RESID 37 (M): C 171.200 171.200 173.996 -2.796 RESID 37 (M): CA 52.800 52.800 55.042 -2.242 RESID 37 (M): CB 33.000 33.000 35.522 -2.522 RESID 37 (M): H 7.670 7.670 7.552 0.118 RESID 38 (E): N 128.600 128.600 121.106 7.494 RESID 38 (E): HA 4.290 4.290 4.631 -0.341 RESID 38 (E): CA 53.200 53.200 55.871 -2.671 RESID 38 (E): CB 29.400 29.400 31.182 -1.782 RESID 38 (E): H 9.060 9.060 8.677 0.383 RESID 51 (H): C 170.700 170.700 174.220 -3.520 RESID 51 (H): CA 52.800 52.800 53.543 -0.743 RESID 51 (H): CB 27.700 27.700 28.168 -0.468 RESID 53 (I): N 122.200 122.200 121.279 0.921 RESID 53 (I): HA 4.010 4.010 4.904 -0.894 RESID 53 (I): C 174.400 174.400 173.634 0.766 RESID 53 (I): CA 58.700 58.700 58.931 -0.231 RESID 53 (I): CB 36.300 36.300 41.838 -5.538 RESID 53 (I): H 8.800 8.800 8.178 0.622 RESID 54 (V): N 130.200 130.200 126.392 3.808 RESID 54 (V): HA 3.870 3.870 4.714 -0.844 RESID 54 (V): C 172.500 172.500 174.853 -2.353 RESID 54 (V): CA 60.900 60.900 59.345 1.555 RESID 54 (V): CB 29.600 29.600 35.260 -5.660 RESID 54 (V): H 8.380 8.380 8.871 -0.491 RESID 55 (D): N 129.100 129.100 127.644 1.456 RESID 55 (D): HA 4.590 4.590 4.659 -0.069 RESID 55 (D): CA 50.700 50.700 53.507 -2.807 RESID 55 (D): CB 40.500 40.500 41.645 -1.145 RESID 55 (D): H 8.160 8.160 8.113 0.047 RESID 56 (P): HA 4.170 4.170 4.208 -0.038 RESID 56 (P): C 174.900 174.900 177.930 -3.030 RESID 56 (P): CA 63.000 63.000 65.075 -2.075 RESID 56 (P): CB 29.400 29.400 31.747 -2.346 RESID 57 (D): N 117.100 117.100 118.083 -0.983 RESID 57 (D): HA 4.370 4.370 4.327 0.043 RESID 57 (D): C 174.100 174.100 177.502 -3.402 RESID 57 (D): CA 53.700 53.700 56.984 -3.284 RESID 57 (D): CB 36.800 36.800 40.900 -4.100 RESID 57 (D): H 9.110 9.110 8.560 0.550 RESID 58 (Y): N 115.800 115.800 117.995 -2.195 RESID 58 (Y): HA 4.360 4.360 4.386 -0.026 RESID 58 (Y): C 173.200 173.200 178.091 -4.891 RESID 58 (Y): CA 56.700 56.700 60.155 -3.455 RESID 58 (Y): CB 38.900 38.900 39.000 -0.100 RESID 58 (Y): H 8.190 8.190 7.823 0.367 RESID 59 (Y): N 120.100 120.100 121.213 -1.113 RESID 59 (Y): HA 3.780 3.780 4.136 -0.356 RESID 59 (Y): CA 60.100 60.100 60.620 -0.520 RESID 59 (Y): CB 36.400 36.400 38.317 -1.917 RESID 59 (Y): H 7.420 7.420 8.435 -1.015 RESID 60 (D): N 115.200 115.200 118.927 -3.727 RESID 60 (D): HA 4.360 4.360 4.532 -0.172 RESID 60 (D): C 173.100 173.100 176.577 -3.477 RESID 60 (D): CA 53.400 53.400 55.796 -2.396 RESID 60 (D): CB 37.500 37.500 40.533 -3.033 RESID 60 (D): H 8.440 8.440 8.317 0.123 RESID 61 (A): N 120.200 120.200 120.758 -0.558 RESID 61 (A): HA 4.180 4.180 4.414 -0.234 RESID 61 (A): C 175.000 175.000 177.218 -2.218 RESID 61 (A): CA 49.300 49.300 52.064 -2.764 RESID 61 (A): CB 16.200 16.200 19.887 -3.687 RESID 61 (A): H 7.300 7.300 7.434 -0.134 RESID 62 (L): N 118.000 118.000 122.080 -4.080 RESID 62 (L): HA 4.290 4.290 4.644 -0.354 RESID 62 (L): CA 50.100 50.100 52.986 -2.886 RESID 62 (L): CB 38.700 38.700 41.859 -3.159 RESID 62 (L): H 6.680 6.680 7.648 -0.968 RESID 63 (P): HA 4.320 4.320 4.548 -0.228 RESID 63 (P): C 173.500 173.500 175.767 -2.267 RESID 63 (P): CA 59.700 59.700 62.076 -2.376 RESID 63 (P): CB 28.500 28.500 32.523 -4.023 RESID 64 (E): N 124.500 124.500 118.808 5.692 RESID 64 (E): HA 4.180 4.180 4.558 -0.378 RESID 64 (E): CA 52.500 52.500 54.364 -1.864 RESID 64 (E): CB 25.800 25.800 30.600 -4.800 RESID 64 (E): H 8.590 8.590 8.375 0.215 RESID 65 (P): HA 4.170 4.170 4.618 -0.448 RESID 65 (P): C 174.900 174.900 176.078 -1.178 RESID 65 (P): CA 63.000 63.000 61.986 1.014 RESID 65 (P): CB 28.500 28.500 33.224 -4.724 RESID 66 (E): N 123.300 123.300 119.522 3.778 RESID 66 (E): HA 4.330 4.330 4.115 0.215 RESID 66 (E): C 174.200 174.200 177.301 -3.101 RESID 66 (E): CA 52.500 52.500 56.771 -4.271 RESID 66 (E): CB 27.400 27.400 30.554 -3.154 RESID 66 (E): H 9.080 9.080 8.938 0.142 RESID 67 (D): N 120.100 120.100 121.028 -0.928 RESID 67 (D): HA 4.240 4.240 4.589 -0.349 RESID 67 (D): C 174.900 174.900 176.500 -1.600 RESID 67 (D): CA 55.400 55.400 56.636 -1.236 RESID 67 (D): CB 37.800 37.800 40.871 -3.071 RESID 67 (D): H 8.690 8.690 8.661 0.029 RESID 68 (D): N 116.800 116.800 116.752 0.048 RESID 68 (D): HA 4.240 4.240 4.566 -0.326 RESID 68 (D): C 175.500 175.500 177.162 -1.662 RESID 68 (D): CA 54.300 54.300 55.737 -1.437 RESID 68 (D): CB 36.100 36.100 41.116 -5.016 RESID 68 (D): H 8.400 8.400 8.581 -0.181 RESID 69 (E): N 123.600 123.600 118.576 5.024 RESID 69 (E): HA 4.150 4.150 4.231 -0.081 RESID 69 (E): C 175.200 175.200 178.343 -3.143 RESID 69 (E): CA 56.200 56.200 58.522 -2.322 RESID 69 (E): CB 26.000 26.000 30.588 -4.588 RESID 69 (E): H 7.530 7.530 7.778 -0.248 RESID 70 (N): N 119.100 119.100 118.311 0.789 RESID 70 (N): HA 4.360 4.360 4.465 -0.105 RESID 70 (N): C 175.200 175.200 176.966 -1.766 RESID 70 (N): CA 53.700 53.700 55.472 -1.772 RESID 70 (N): CB 34.800 34.800 37.776 -2.976 RESID 70 (N): H 7.960 7.960 8.667 -0.707 RESID 71 (D): N 118.400 118.400 120.083 -1.683 RESID 71 (D): HA 4.250 4.250 4.413 -0.163 RESID 71 (D): C 176.000 176.000 177.832 -1.832 RESID 71 (D): CA 54.600 54.600 56.879 -2.279 RESID 71 (D): CB 37.500 37.500 40.803 -3.303 RESID 71 (D): H 8.250 8.250 8.167 0.083 RESID 72 (M): N 117.300 117.300 116.111 1.189 RESID 72 (M): HA 4.370 4.370 4.195 0.175 RESID 72 (M): C 177.800 177.800 177.145 0.655 RESID 72 (M): CA 53.700 53.700 57.947 -4.247 RESID 72 (M): CB 32.400 32.400 32.733 -0.333 RESID 72 (M): H 7.240 7.240 7.623 -0.383 RESID 73 (L): N 123.000 123.000 117.098 5.902 RESID 73 (L): HA 3.760 3.760 4.248 -0.488 RESID 73 (L): C 175.700 175.700 178.929 -3.229 RESID 73 (L): CA 54.900 54.900 56.416 -1.516 RESID 73 (L): CB 38.100 38.100 42.013 -3.913 RESID 73 (L): H 8.600 8.600 7.156 1.444 RESID 74 (D): N 118.500 118.500 118.646 -0.146 RESID 74 (D): HA 4.340 4.340 4.399 -0.059 RESID 74 (D): C 174.700 174.700 177.894 -3.194 RESID 74 (D): CA 54.300 54.300 57.247 -2.947 RESID 74 (D): CB 38.200 38.200 40.641 -2.441 RESID 74 (D): H 7.250 7.250 7.782 -0.532 RESID 75 (L): N 116.300 116.300 118.185 -1.885 RESID 75 (L): HA 4.300 4.300 4.188 0.112 RESID 75 (L): C 174.500 174.500 176.836 -2.336 RESID 75 (L): CA 51.300 51.300 55.835 -4.535 RESID 75 (L): CB 39.600 39.600 41.554 -1.954 RESID 75 (L): H 7.000 7.000 7.448 -0.448 RESID 76 (A): N 124.600 124.600 120.521 4.079 RESID 76 (A): HA 4.100 4.100 4.424 -0.324 RESID 76 (A): C 174.200 174.200 175.833 -1.633 RESID 76 (A): CA 49.500 49.500 50.576 -1.076 RESID 76 (A): CB 15.200 15.200 20.372 -5.172 RESID 76 (A): H 7.590 7.590 7.792 -0.202 RESID 77 (Y): N 122.900 122.900 121.560 1.340 RESID 77 (Y): HA 4.430 4.430 4.285 0.145 RESID 77 (Y): C 174.100 174.100 176.982 -2.882 RESID 77 (Y): CA 54.900 54.900 59.618 -4.718 RESID 77 (Y): CB 35.900 35.900 39.263 -3.363 RESID 77 (Y): H 8.150 8.150 7.778 0.372 RESID 78 (G): N 112.900 112.900 115.119 -2.219 RESID 78 (G): C 171.800 171.800 173.822 -2.022 RESID 78 (G): CA 43.700 43.700 44.793 -1.093 RESID 78 (G): H 8.320 8.320 8.391 -0.071 RESID 79 (L): N 119.300 119.300 118.937 0.363 RESID 79 (L): HA 3.790 3.790 4.385 -0.595 RESID 79 (L): C 174.000 174.000 176.553 -2.553 RESID 79 (L): CA 54.000 54.000 55.281 -1.281 RESID 79 (L): CB 39.900 39.900 42.674 -2.774 RESID 79 (L): H 7.120 7.120 7.954 -0.834 RESID 80 (T): N 118.500 118.500 118.512 -0.012 RESID 80 (T): HA 4.860 4.860 4.449 0.411 RESID 80 (T): C 173.300 173.300 175.821 -2.521 RESID 80 (T): CA 57.600 57.600 61.334 -3.735 RESID 80 (T): CB 71.000 71.000 69.879 1.121 RESID 80 (T): H 9.240 9.240 8.131 1.109 RESID 81 (E): N 118.000 118.000 120.269 -2.269 RESID 81 (E): HA 4.110 4.110 4.168 -0.058 RESID 81 (E): C 173.900 173.900 176.083 -2.183 RESID 81 (E): CA 55.400 55.400 58.328 -2.928 RESID 81 (E): CB 26.700 26.700 29.610 -2.910 RESID 81 (E): H 9.020 9.020 8.760 0.260 RESID 82 (T): N 106.400 106.400 106.279 0.121 RESID 82 (T): HA 3.950 3.950 2.793 1.157 RESID 82 (T): C 171.700 171.700 173.304 -1.604 RESID 82 (T): CA 56.800 56.800 59.633 -2.833 RESID 82 (T): CB 63.800 63.800 68.786 -4.986 RESID 82 (T): H 7.630 7.630 7.540 0.090 RESID 83 (S): N 121.500 121.500 119.099 2.401 RESID 83 (S): HA 5.080 5.080 4.383 0.697 RESID 83 (S): C 170.900 170.900 173.598 -2.698 RESID 83 (S): CA 59.000 59.000 60.151 -1.151 RESID 83 (S): CB 61.700 61.700 63.866 -2.166 RESID 83 (S): H 6.930 6.930 7.878 -0.948 RESID 84 (R): N 119.300 119.300 125.606 -6.306 RESID 84 (R): HA 4.870 4.870 4.931 -0.061 RESID 84 (R): C 172.400 172.400 174.491 -2.091 RESID 84 (R): CA 49.300 49.300 53.030 -3.730 RESID 84 (R): CB 32.400 32.400 34.447 -2.047 RESID 84 (R): H 9.280 9.280 9.023 0.257 RESID 88 (Q): HA 4.430 4.430 4.505 -0.075 RESID 88 (Q): C 172.500 172.500 174.105 -1.605 RESID 88 (Q): CA 51.000 51.000 55.659 -4.659 RESID 88 (Q): CB 27.000 27.000 30.774 -3.774 RESID 90 (K): N 123.700 123.700 126.289 -2.589 RESID 90 (K): HA 4.450 4.450 5.096 -0.646 RESID 90 (K): C 173.500 173.500 175.086 -1.586 RESID 90 (K): CA 51.500 51.500 53.493 -1.993 RESID 90 (K): CB 31.900 31.900 35.254 -3.354 RESID 90 (K): H 8.330 8.330 8.066 0.264 RESID 91 (M): N 118.200 118.200 119.635 -1.435 RESID 91 (M): HA 4.330 4.330 4.654 -0.324 RESID 91 (M): C 174.300 174.300 176.125 -1.825 RESID 91 (M): CA 51.800 51.800 54.905 -3.105 RESID 91 (M): CB 27.200 27.200 31.493 -4.293 RESID 91 (M): H 8.620 8.620 8.388 0.232 RESID 92 (S): N 117.000 117.000 117.765 -0.765 RESID 92 (S): HA 4.610 4.610 4.739 -0.129 RESID 92 (S): C 171.300 171.300 175.073 -3.773 RESID 92 (S): CA 54.000 54.000 56.882 -2.882 RESID 92 (S): CB 63.700 63.700 65.933 -2.233 RESID 92 (S): H 6.970 6.970 8.350 -1.380 RESID 93 (K): N 121.700 121.700 121.087 0.613 RESID 93 (K): HA 3.970 3.970 4.247 -0.277 RESID 93 (K): C 175.200 175.200 178.352 -3.152 RESID 93 (K): CA 56.700 56.700 58.505 -1.805 RESID 93 (K): CB 29.100 29.100 32.252 -3.152 RESID 93 (K): H 9.260 9.260 8.872 0.388 RESID 94 (D): N 116.700 116.700 118.666 -1.966 RESID 94 (D): HA 4.360 4.360 4.476 -0.116 RESID 94 (D): C 174.300 174.300 177.015 -2.715 RESID 94 (D): CA 53.700 53.700 56.824 -3.124 RESID 94 (D): CB 37.900 37.900 40.962 -3.062 RESID 94 (D): H 8.020 8.020 8.438 -0.418 RESID 95 (I): N 109.000 109.000 110.176 -1.176 RESID 95 (I): HA 4.660 4.660 4.776 -0.116 RESID 95 (I): C 170.600 170.600 174.565 -3.965 RESID 95 (I): CA 57.300 57.300 59.625 -2.325 RESID 95 (I): CB 35.200 35.200 39.512 -4.312 RESID 95 (I): H 7.240 7.240 7.231 0.009 RESID 96 (D): N 119.800 119.800 123.613 -3.813 RESID 96 (D): HA 4.180 4.180 4.464 -0.284 RESID 96 (D): C 174.900 174.900 176.654 -1.754 RESID 96 (D): CA 53.700 53.700 55.429 -1.730 RESID 96 (D): CB 39.000 39.000 39.330 -0.330 RESID 96 (D): H 6.950 6.950 7.858 -0.908 RESID 97 (G): N 118.500 118.500 112.176 6.324 RESID 97 (G): C 170.500 170.500 174.267 -3.767 RESID 97 (G): CA 42.300 42.300 44.282 -1.982 RESID 97 (G): H 9.210 9.210 8.271 0.939 RESID 98 (I): N 121.300 121.300 121.607 -0.307 RESID 98 (I): HA 4.600 4.600 2.265 2.335 RESID 98 (I): CA 58.600 58.600 61.959 -3.360 RESID 98 (I): CB 34.700 34.700 38.591 -3.891 RESID 98 (I): H 7.660 7.660 7.955 -0.295 RESID 99 (R): HA 5.350 5.350 5.268 0.082 RESID 99 (R): C 172.200 172.200 175.167 -2.967 RESID 99 (R): CA 50.100 50.100 54.167 -4.067 RESID 99 (R): CB 30.500 30.500 33.495 -2.995 RESID 100 (V): N 114.900 114.900 116.362 -1.462 RESID 100 (V): HA 4.820 4.820 5.198 -0.378 RESID 100 (V): C 169.600 169.600 173.332 -3.732 RESID 100 (V): CA 55.200 55.200 59.360 -4.160 RESID 100 (V): CB 32.300 32.300 36.550 -4.250 RESID 100 (V): H 8.440 8.440 8.871 -0.431 RESID 101 (A): N 123.400 123.400 122.790 0.610 RESID 101 (A): HA 5.310 5.310 5.042 0.268 RESID 101 (A): C 174.400 174.400 175.153 -0.753 RESID 101 (A): CA 46.800 46.800 49.842 -3.042 RESID 101 (A): CB 18.800 18.800 22.207 -3.407 RESID 101 (A): H 9.040 9.040 8.985 0.055 RESID 102 (L): N 120.600 120.600 124.106 -3.506 RESID 102 (L): HA 4.570 4.570 5.131 -0.561 RESID 102 (L): CA 52.200 52.200 51.622 0.578 RESID 102 (L): CB 37.900 37.900 44.802 -6.902 RESID 102 (L): H 8.260 8.260 8.569 -0.309 RESID 112 (N): HA 4.580 4.580 4.452 0.128 RESID 112 (N): C 171.900 171.900 173.895 -1.995 RESID 112 (N): CA 50.400 50.400 53.955 -3.555 RESID 112 (N): CB 36.700 36.700 38.797 -2.098 RESID 113 (D): N 120.300 120.300 119.176 1.124 RESID 113 (D): HA 4.440 4.440 4.781 -0.341 RESID 113 (D): C 173.000 173.000 175.335 -2.335 RESID 113 (D): CA 51.600 51.600 53.936 -2.336 RESID 113 (D): CB 38.100 38.100 41.781 -3.680 RESID 113 (D): H 8.040 8.040 8.426 -0.386 RESID 114 (F): N 120.100 120.100 119.197 0.903 RESID 114 (F): HA 4.610 4.610 4.914 -0.304 RESID 114 (F): C 172.200 172.200 174.556 -2.356 RESID 114 (F): CA 54.900 54.900 57.711 -2.811 RESID 114 (F): CB 36.500 36.500 41.352 -4.851 RESID 114 (F): H 8.110 8.110 8.507 -0.397 N HA C CA CB H RESID 3 (E): 3.250 -0.642 -3.051 -0.911 -3.595 0.335 RESID 4 (L): -0.674 -0.420 -2.360 -3.200 -4.889 -0.394 RESID 5 (K): 0.110 0.020 -2.100 -2.281 -3.589 0.283 RESID 6 (I): -5.064 -0.448 -3.462 -4.194 -3.042 -0.680 RESID 7 (T): -2.591 0.179 -3.614 -2.772 -0.990 -0.109 RESID 8 (F): -0.642 -0.452 -2.573 -1.560 -1.654 0.060 RESID 9 (I): 0.643 -0.383 -2.285 -1.048 -3.221 0.276 RESID 10 (L): -0.608 -0.123 -2.054 -2.857 -4.839 0.049 RESID 11 (K): -0.390 -0.261 -3.638 -0.679 -3.228 -0.591 RESID 12 (D): -3.949 -0.167 -2.232 -3.350 -4.020 -0.500 RESID 13 (G): 0.298 ----- -2.871 -3.389 ----- 0.201 RESID 14 (S): 2.173 -0.095 -4.812 -2.481 -2.828 0.027 RESID 15 (Q): -3.881 0.401 -2.570 -3.324 -2.658 -0.150 RESID 16 (K): -2.087 -0.245 -3.193 -3.127 -1.187 0.044 RESID 17 (T): 0.131 0.295 -3.197 -2.175 -1.515 -0.268 RESID 18 (Y): -1.526 0.109 ----- -2.043 -2.730 -0.144 RESID 19 (E): ----- ----- -1.429 -2.757 -4.244 ----- RESID 20 (V): 0.385 0.071 -2.828 -3.408 -2.052 0.334 RESID 21 (C): -1.732 -0.655 -3.255 -1.187 -3.183 0.175 RESID 22 (E): -1.665 -0.397 -3.084 -3.312 -3.300 0.449 RESID 23 (G): -2.632 ----- -3.547 -2.581 ----- -0.222 RESID 24 (E): -3.443 0.060 -2.002 -2.466 -1.441 -0.691 RESID 25 (T): -6.581 0.949 -2.523 -5.607 -1.296 0.728 RESID 26 (I): -5.395 -0.242 -2.961 -0.754 -4.686 -0.861 RESID 27 (L): -3.683 -0.232 -4.271 -3.949 -1.554 -1.298 RESID 28 (D): 0.220 -0.116 -1.363 -2.748 -3.490 -0.597 RESID 29 (I): 1.407 -0.175 -2.176 -3.061 -1.514 -0.095 RESID 30 (A): 1.190 -0.273 -2.082 -2.624 -1.247 0.370 RESID 31 (Q): 0.306 -0.034 -0.089 -0.845 -3.899 0.348 RESID 32 (G): 1.213 ----- -3.654 -2.605 ----- 0.359 RESID 33 (H): -4.480 -0.106 -4.502 -3.507 -4.938 -1.161 RESID 34 (N): -0.733 0.030 -2.771 -1.546 -2.270 -0.119 RESID 35 (L): -2.881 0.077 -2.386 -4.196 -3.438 0.326 RESID 36 (D): -3.041 -0.126 -3.879 -3.848 -3.740 -0.004 RESID 37 (M): 4.772 -0.605 -2.796 -2.242 -2.522 0.118 RESID 38 (E): 7.494 -0.341 ----- -2.671 -1.782 0.383 RESID 51 (H): ----- ----- -3.520 -0.743 -0.468 ----- RESID 53 (I): 0.921 -0.894 0.766 -0.231 -5.538 0.622 RESID 54 (V): 3.808 -0.844 -2.353 1.555 -5.660 -0.491 RESID 55 (D): 1.456 -0.069 ----- -2.807 -1.145 0.047 RESID 56 (P): ----- -0.038 -3.030 -2.075 -2.346 ----- RESID 57 (D): -0.983 0.043 -3.402 -3.284 -4.100 0.550 RESID 58 (Y): -2.195 -0.026 -4.891 -3.455 -0.100 0.367 RESID 59 (Y): -1.113 -0.356 ----- -0.520 -1.917 -1.015 RESID 60 (D): -3.727 -0.172 -3.477 -2.396 -3.033 0.123 RESID 61 (A): -0.558 -0.234 -2.218 -2.764 -3.687 -0.134 RESID 62 (L): -4.080 -0.354 ----- -2.886 -3.159 -0.968 RESID 63 (P): ----- -0.228 -2.267 -2.376 -4.023 ----- RESID 64 (E): 5.692 -0.378 ----- -1.864 -4.800 0.215 RESID 65 (P): ----- -0.448 -1.178 1.014 -4.724 ----- RESID 66 (E): 3.778 0.215 -3.101 -4.271 -3.154 0.142 RESID 67 (D): -0.928 -0.349 -1.600 -1.236 -3.071 0.029 RESID 68 (D): 0.048 -0.326 -1.662 -1.437 -5.016 -0.181 RESID 69 (E): 5.024 -0.081 -3.143 -2.322 -4.588 -0.248 RESID 70 (N): 0.789 -0.105 -1.766 -1.772 -2.976 -0.707 RESID 71 (D): -1.683 -0.163 -1.832 -2.279 -3.303 0.083 RESID 72 (M): 1.189 0.175 0.655 -4.247 -0.333 -0.383 RESID 73 (L): 5.902 -0.488 -3.229 -1.516 -3.913 1.444 RESID 74 (D): -0.146 -0.059 -3.194 -2.947 -2.441 -0.532 RESID 75 (L): -1.885 0.112 -2.336 -4.535 -1.954 -0.448 RESID 76 (A): 4.079 -0.324 -1.633 -1.076 -5.172 -0.202 RESID 77 (Y): 1.340 0.145 -2.882 -4.718 -3.363 0.372 RESID 78 (G): -2.219 ----- -2.022 -1.093 ----- -0.071 RESID 79 (L): 0.363 -0.595 -2.553 -1.281 -2.774 -0.834 RESID 80 (T): -0.012 0.411 -2.521 -3.735 1.121 1.109 RESID 81 (E): -2.269 -0.058 -2.183 -2.928 -2.910 0.260 RESID 82 (T): 0.121 1.157 -1.604 -2.833 -4.986 0.090 RESID 83 (S): 2.401 0.697 -2.698 -1.151 -2.166 -0.948 RESID 84 (R): -6.306 -0.061 -2.091 -3.730 -2.047 0.257 RESID 88 (Q): ----- -0.075 -1.605 -4.659 -3.774 ----- RESID 90 (K): -2.589 -0.646 -1.586 -1.993 -3.354 0.264 RESID 91 (M): -1.435 -0.324 -1.825 -3.105 -4.293 0.232 RESID 92 (S): -0.765 -0.129 -3.773 -2.882 -2.233 -1.380 RESID 93 (K): 0.613 -0.277 -3.152 -1.805 -3.152 0.388 RESID 94 (D): -1.966 -0.116 -2.715 -3.124 -3.062 -0.418 RESID 95 (I): -1.176 -0.116 -3.965 -2.325 -4.312 0.009 RESID 96 (D): -3.813 -0.284 -1.754 -1.730 -0.330 -0.908 RESID 97 (G): 6.324 ----- -3.767 -1.982 ----- 0.939 RESID 98 (I): -0.307 2.335 ----- -3.360 -3.891 -0.295 RESID 99 (R): ----- 0.082 -2.967 -4.067 -2.995 ----- RESID 100 (V): -1.462 -0.378 -3.732 -4.160 -4.250 -0.431 RESID 101 (A): 0.610 0.268 -0.753 -3.042 -3.407 0.055 RESID 102 (L): -3.506 -0.561 ----- 0.578 -6.902 -0.309 RESID 112 (N): ----- 0.128 -1.995 -3.555 -2.098 ----- RESID 113 (D): 1.124 -0.341 -2.335 -2.336 -3.680 -0.386 RESID 114 (F): 0.903 -0.304 -2.356 -2.811 -4.851 -0.397 DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 78 Average Difference: 0.420 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 88 Average Difference: 0.090 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 2.765 ppm Count: 79 Average Difference: 2.566 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 2.804 ppm Count: 87 Average Difference: 2.495 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 3.374 ppm Count: 82 Average Difference: 3.055 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 78 Average Difference: 0.091 +/- 0.529 ppm