For BMRB entry 18156: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 46.046 -2.546 RESID 10 (H): HA 4.590 4.590 4.578 0.012 RESID 10 (H): C 175.500 175.500 176.086 -0.586 RESID 10 (H): CA 56.500 56.500 55.395 1.105 RESID 10 (H): CB 30.200 30.200 30.246 -0.046 RESID 11 (M): N 120.900 120.900 123.411 -2.511 RESID 11 (M): HA 4.290 4.290 4.374 -0.084 RESID 11 (M): C 176.300 176.300 176.246 0.054 RESID 11 (M): CA 55.900 55.900 55.727 0.173 RESID 11 (M): CB 32.700 32.700 32.533 0.167 RESID 11 (M): H 8.210 8.210 8.630 -0.420 RESID 12 (K): N 122.100 122.100 126.907 -4.807 RESID 12 (K): HA 4.130 4.130 4.028 0.102 RESID 12 (K): C 176.700 176.700 176.645 0.055 RESID 12 (K): CA 56.800 56.800 56.137 0.663 RESID 12 (K): CB 32.800 32.800 30.262 2.538 RESID 12 (K): H 8.300 8.300 8.373 -0.073 RESID 13 (R): N 121.500 121.500 122.039 -0.539 RESID 13 (R): HA 4.270 4.270 3.575 0.695 RESID 13 (R): C 176.200 176.200 175.454 0.746 RESID 13 (R): CA 56.200 56.200 58.496 -2.296 RESID 13 (R): CB 30.800 30.800 28.323 2.478 RESID 13 (R): H 8.160 8.160 8.752 -0.592 RESID 14 (S): N 116.700 116.700 111.502 5.198 RESID 14 (S): HA 4.530 4.530 4.567 -0.037 RESID 14 (S): C 173.600 173.600 174.214 -0.614 RESID 14 (S): CA 58.300 58.300 58.834 -0.534 RESID 14 (S): CB 64.100 64.100 64.498 -0.398 RESID 14 (S): H 8.160 8.160 8.188 -0.028 RESID 15 (G): N 109.300 109.300 110.867 -1.567 RESID 15 (G): C 173.000 173.000 172.778 0.222 RESID 15 (G): CA 44.700 44.700 45.672 -0.972 RESID 15 (G): H 8.100 8.100 7.889 0.211 RESID 16 (R): N 122.300 122.300 124.257 -1.957 RESID 16 (R): HA 4.530 4.530 4.635 -0.105 RESID 16 (R): C 173.200 173.200 174.663 -1.463 RESID 16 (R): CA 55.300 55.300 55.008 0.292 RESID 16 (R): CB 32.900 32.900 32.181 0.719 RESID 16 (R): H 8.460 8.460 8.240 0.220 RESID 17 (E): N 126.800 126.800 127.280 -0.480 RESID 17 (E): HA 3.220 3.220 3.515 -0.295 RESID 17 (E): C 177.000 177.000 175.933 1.067 RESID 17 (E): CA 55.000 55.000 55.851 -0.851 RESID 17 (E): CB 30.100 30.100 29.532 0.569 RESID 17 (E): H 8.190 8.190 8.482 -0.292 RESID 18 (I): N 122.600 122.600 122.892 -0.292 RESID 18 (I): HA 4.960 4.960 4.732 0.228 RESID 18 (I): C 174.600 174.600 174.188 0.412 RESID 18 (I): CA 59.200 59.200 59.024 0.176 RESID 18 (I): CB 41.900 41.900 41.200 0.700 RESID 18 (I): H 8.870 8.870 8.451 0.419 RESID 19 (T): N 108.700 108.700 113.651 -4.951 RESID 19 (T): HA 4.760 4.760 4.589 0.171 RESID 19 (T): C 175.400 175.400 175.728 -0.328 RESID 19 (T): CA 59.800 59.800 59.157 0.643 RESID 19 (T): CB 72.100 72.100 70.632 1.468 RESID 19 (T): H 8.140 8.140 8.114 0.026 RESID 20 (W): N 121.900 121.900 127.025 -5.125 RESID 20 (W): HA 3.900 3.900 3.965 -0.065 RESID 20 (W): C 176.600 176.600 177.010 -0.410 RESID 20 (W): CA 60.000 60.000 60.753 -0.753 RESID 20 (W): CB 29.300 29.300 29.524 -0.225 RESID 20 (W): H 9.060 9.060 8.920 0.140 RESID 21 (K): N 116.900 116.900 118.493 -1.593 RESID 21 (K): HA 3.660 3.660 3.767 -0.107 RESID 21 (K): C 178.200 178.200 177.902 0.298 RESID 21 (K): CA 59.700 59.700 60.023 -0.323 RESID 21 (K): CB 32.200 32.200 31.803 0.397 RESID 21 (K): H 8.320 8.320 7.933 0.387 RESID 22 (D): N 119.000 119.000 118.971 0.029 RESID 22 (D): HA 4.270 4.270 4.330 -0.060 RESID 22 (D): C 178.500 178.500 178.182 0.318 RESID 22 (D): CA 57.000 57.000 57.148 -0.148 RESID 22 (D): CB 41.300 41.300 40.555 0.745 RESID 22 (D): H 7.670 7.670 7.656 0.014 RESID 23 (F): N 120.000 120.000 121.167 -1.167 RESID 23 (F): HA 4.250 4.250 4.361 -0.111 RESID 23 (F): C 177.500 177.500 177.111 0.389 RESID 23 (F): CA 60.800 60.800 60.942 -0.142 RESID 23 (F): CB 37.600 37.600 38.773 -1.173 RESID 23 (F): H 8.430 8.430 8.067 0.363 RESID 24 (V): N 120.700 120.700 118.515 2.185 RESID 24 (V): HA 2.730 2.730 2.801 -0.071 RESID 24 (V): C 178.200 178.200 177.929 0.271 RESID 24 (V): CA 66.900 66.900 66.270 0.630 RESID 24 (V): CB 32.100 32.100 30.419 1.681 RESID 24 (V): H 8.250 8.250 7.786 0.464 RESID 25 (N): N 116.700 116.700 118.044 -1.344 RESID 25 (N): HA 4.200 4.200 4.431 -0.231 RESID 25 (N): C 176.200 176.200 177.296 -1.096 RESID 25 (N): CA 56.000 56.000 55.373 0.627 RESID 25 (N): CB 38.700 38.700 38.215 0.485 RESID 25 (N): H 8.260 8.260 7.687 0.573 RESID 26 (N): N 112.300 112.300 115.325 -3.025 RESID 26 (N): HA 4.600 4.600 4.510 0.090 RESID 26 (N): C 174.500 174.500 175.106 -0.606 RESID 26 (N): CA 53.600 53.600 54.367 -0.767 RESID 26 (N): CB 38.800 38.800 38.869 -0.069 RESID 26 (N): H 8.490 8.490 7.919 0.571 RESID 27 (Y): N 113.700 113.700 117.177 -3.477 RESID 27 (Y): HA 4.830 4.830 4.624 0.206 RESID 27 (Y): C 176.500 176.500 176.661 -0.161 RESID 27 (Y): CA 58.200 58.200 59.123 -0.923 RESID 27 (Y): CB 39.300 39.300 38.780 0.520 RESID 27 (Y): H 7.000 7.000 7.460 -0.460 RESID 28 (L): N 122.700 122.700 121.276 1.424 RESID 28 (L): HA 3.830 3.830 3.772 0.058 RESID 28 (L): C 179.700 179.700 178.785 0.915 RESID 28 (L): CA 58.300 58.300 57.653 0.647 RESID 28 (L): CB 41.400 41.400 41.486 -0.086 RESID 28 (L): H 8.180 8.180 7.971 0.209 RESID 29 (S): N 109.300 109.300 114.361 -5.061 RESID 29 (S): HA 4.120 4.120 4.158 -0.038 RESID 29 (S): C 174.000 174.000 175.606 -1.606 RESID 29 (S): CA 60.300 60.300 60.904 -0.604 RESID 29 (S): CB 63.100 63.100 62.879 0.221 RESID 29 (S): H 7.940 7.940 8.182 -0.242 RESID 30 (K): N 117.200 117.200 119.983 -2.783 RESID 30 (K): HA 4.460 4.460 4.334 0.126 RESID 30 (K): C 177.200 177.200 177.160 0.040 RESID 30 (K): CA 54.800 54.800 55.309 -0.509 RESID 30 (K): CB 33.000 33.000 32.063 0.937 RESID 30 (K): H 6.680 6.680 7.284 -0.604 RESID 31 (G): N 107.100 107.100 107.853 -0.753 RESID 31 (G): C 175.700 175.700 175.444 0.256 RESID 31 (G): CA 47.400 47.400 46.208 1.192 RESID 31 (G): H 7.660 7.660 7.751 -0.091 RESID 32 (V): N 107.300 107.300 112.234 -4.934 RESID 32 (V): HA 4.630 4.630 4.313 0.317 RESID 32 (V): C 174.800 174.800 175.506 -0.706 RESID 32 (V): CA 60.800 60.800 62.332 -1.532 RESID 32 (V): CB 32.100 32.100 32.345 -0.245 RESID 32 (V): H 6.910 6.910 7.413 -0.503 RESID 33 (V): N 122.000 122.000 120.245 1.755 RESID 33 (V): HA 4.000 4.000 4.234 -0.234 RESID 33 (V): C 174.500 174.500 175.315 -0.815 RESID 33 (V): CA 63.300 63.300 61.682 1.618 RESID 33 (V): CB 32.100 32.100 32.055 0.045 RESID 33 (V): H 8.180 8.180 7.481 0.699 RESID 34 (D): N 128.200 128.200 126.242 1.958 RESID 34 (D): HA 4.760 4.760 4.587 0.173 RESID 34 (D): C 175.400 175.400 175.390 0.010 RESID 34 (D): CA 55.300 55.300 56.589 -1.289 RESID 34 (D): CB 43.600 43.600 43.020 0.580 RESID 34 (D): H 9.150 9.150 8.828 0.322 RESID 35 (R): N 112.200 112.200 113.444 -1.244 RESID 35 (R): HA 4.620 4.620 4.645 -0.025 RESID 35 (R): C 172.900 172.900 173.851 -0.951 RESID 35 (R): CA 55.300 55.300 54.942 0.358 RESID 35 (R): CB 33.100 33.100 33.105 -0.006 RESID 35 (R): H 7.440 7.440 7.386 0.054 RESID 36 (L): N 120.400 120.400 122.257 -1.857 RESID 36 (L): HA 5.020 5.020 5.115 -0.095 RESID 36 (L): C 174.800 174.800 175.781 -0.981 RESID 36 (L): CA 53.000 53.000 53.717 -0.717 RESID 36 (L): CB 43.900 43.900 43.776 0.124 RESID 36 (L): H 8.410 8.410 8.665 -0.255 RESID 37 (E): N 120.800 120.800 124.639 -3.839 RESID 37 (E): HA 4.930 4.930 4.795 0.135 RESID 37 (E): C 174.400 174.400 176.024 -1.624 RESID 37 (E): CA 53.300 53.300 54.892 -1.592 RESID 37 (E): CB 31.700 31.700 30.695 1.005 RESID 37 (E): H 8.470 8.470 8.464 0.006 RESID 38 (V): N 125.600 125.600 127.961 -2.361 RESID 38 (V): HA 4.010 4.010 3.800 0.210 RESID 38 (V): C 175.500 175.500 174.588 0.912 RESID 38 (V): CA 61.400 61.400 62.111 -0.711 RESID 38 (V): CB 30.800 30.800 30.939 -0.139 RESID 38 (V): H 9.130 9.130 8.693 0.437 RESID 39 (V): N 131.700 131.700 128.729 2.971 RESID 39 (V): HA 4.180 4.180 3.838 0.342 RESID 39 (V): C 175.600 175.600 175.690 -0.090 RESID 39 (V): CA 61.700 61.700 62.178 -0.478 RESID 39 (V): CB 30.800 30.800 30.967 -0.167 RESID 39 (V): H 9.040 9.040 7.388 1.652 RESID 40 (N): N 125.000 125.000 123.580 1.420 RESID 40 (N): HA 4.460 4.460 4.306 0.154 RESID 40 (N): C 173.300 173.300 174.948 -1.648 RESID 40 (N): CA 54.100 54.100 54.514 -0.414 RESID 40 (N): CB 37.000 37.000 37.105 -0.105 RESID 40 (N): H 9.060 9.060 8.259 0.801 RESID 41 (K): N 109.900 109.900 110.162 -0.262 RESID 41 (K): HA 3.240 3.240 3.731 -0.491 RESID 41 (K): C 175.000 175.000 176.113 -1.113 RESID 41 (K): CA 58.300 58.300 58.535 -0.235 RESID 41 (K): CB 30.600 30.600 30.543 0.057 RESID 41 (K): H 9.250 9.250 7.703 1.547 RESID 42 (R): N 115.800 115.800 116.044 -0.244 RESID 42 (R): HA 4.710 4.710 4.246 0.464 RESID 42 (R): C 174.900 174.900 176.724 -1.824 RESID 42 (R): CA 57.200 57.200 58.718 -1.518 RESID 42 (R): CB 34.200 34.200 31.498 2.702 RESID 42 (R): H 8.110 8.110 7.398 0.712 RESID 43 (F): N 115.100 115.100 112.256 2.844 RESID 43 (F): HA 5.160 5.160 5.023 0.137 RESID 43 (F): C 171.200 171.200 172.869 -1.669 RESID 43 (F): CA 55.700 55.700 55.943 -0.243 RESID 43 (F): CB 41.100 41.100 41.411 -0.311 RESID 43 (F): H 7.610 7.610 7.425 0.185 RESID 44 (V): N 121.200 121.200 118.056 3.144 RESID 44 (V): HA 4.590 4.590 4.079 0.511 RESID 44 (V): C 174.600 174.600 174.322 0.278 RESID 44 (V): CA 59.800 59.800 60.531 -0.731 RESID 44 (V): CB 32.900 32.900 34.324 -1.424 RESID 44 (V): H 9.030 9.030 8.533 0.497 RESID 45 (R): N 125.000 125.000 127.333 -2.333 RESID 45 (R): HA 4.960 4.960 4.759 0.201 RESID 45 (R): C 175.400 175.400 175.217 0.183 RESID 45 (R): CA 55.000 55.000 54.789 0.211 RESID 45 (R): CB 33.200 33.200 31.912 1.288 RESID 45 (R): H 9.320 9.320 8.574 0.746 RESID 46 (V): N 127.200 127.200 129.159 -1.959 RESID 46 (V): HA 4.110 4.110 3.932 0.178 RESID 46 (V): C 174.700 174.700 174.815 -0.115 RESID 46 (V): CA 62.200 62.200 62.617 -0.417 RESID 46 (V): CB 33.100 33.100 31.353 1.747 RESID 46 (V): H 8.770 8.770 8.563 0.207 RESID 47 (T): N 120.800 120.800 124.599 -3.799 RESID 47 (T): HA 4.700 4.700 4.483 0.217 RESID 47 (T): C 174.500 174.500 173.867 0.633 RESID 47 (T): CA 61.300 61.300 62.448 -1.148 RESID 47 (T): CB 69.800 69.800 69.514 0.286 RESID 47 (T): H 8.110 8.110 8.159 -0.049 RESID 48 (F): N 125.700 125.700 126.190 -0.490 RESID 48 (F): HA 5.350 5.350 4.864 0.486 RESID 48 (F): C 176.000 176.000 177.062 -1.062 RESID 48 (F): CA 57.300 57.300 57.218 0.082 RESID 48 (F): CB 41.400 41.400 39.943 1.457 RESID 48 (F): H 9.000 9.000 8.161 0.839 RESID 49 (T): N 118.900 118.900 116.303 2.597 RESID 49 (T): HA 4.330 4.330 4.417 -0.087 RESID 49 (T): CA 61.200 61.200 60.755 0.445 RESID 49 (T): CB 69.400 69.400 68.528 0.872 RESID 49 (T): H 8.620 8.620 8.702 -0.082 RESID 50 (P): HA 4.360 4.360 4.119 0.241 RESID 50 (P): C 177.700 177.700 177.132 0.568 RESID 50 (P): CA 64.500 64.500 64.414 0.086 RESID 50 (P): CB 31.800 31.800 30.584 1.216 RESID 51 (G): N 111.300 111.300 112.332 -1.032 RESID 51 (G): C 175.200 175.200 175.100 0.100 RESID 51 (G): CA 45.400 45.400 45.320 0.080 RESID 51 (G): H 8.880 8.880 8.235 0.645 RESID 52 (K): N 118.900 118.900 122.020 -3.120 RESID 52 (K): HA 4.570 4.570 4.285 0.285 RESID 52 (K): C 175.800 175.800 177.158 -1.358 RESID 52 (K): CA 54.800 54.800 57.415 -2.615 RESID 52 (K): CB 32.600 32.600 33.210 -0.610 RESID 52 (K): H 8.110 8.110 8.379 -0.269 RESID 53 (T): N 114.700 114.700 111.611 3.089 RESID 53 (T): HA 4.180 4.180 4.677 -0.497 RESID 53 (T): CA 60.400 60.400 59.362 1.038 RESID 53 (T): CB 69.100 69.100 70.368 -1.268 RESID 53 (T): H 7.700 7.700 7.856 -0.156 RESID 54 (P): HA 4.410 4.410 4.627 -0.217 RESID 54 (P): C 177.500 177.500 177.377 0.123 RESID 54 (P): CA 63.200 63.200 62.336 0.864 RESID 54 (P): CB 32.300 32.300 32.365 -0.065 RESID 55 (V): N 119.300 119.300 118.235 1.065 RESID 55 (V): HA 4.000 4.000 3.565 0.435 RESID 55 (V): C 176.000 176.000 177.810 -1.810 RESID 55 (V): CA 63.300 63.300 65.860 -2.560 RESID 55 (V): CB 32.400 32.400 31.517 0.883 RESID 55 (V): H 8.190 8.190 8.241 -0.051 RESID 56 (D): N 120.300 120.300 118.772 1.528 RESID 56 (D): HA 4.570 4.570 4.233 0.337 RESID 56 (D): C 177.000 177.000 177.300 -0.300 RESID 56 (D): CA 54.300 54.300 55.430 -1.130 RESID 56 (D): CB 40.700 40.700 39.752 0.949 RESID 56 (D): H 8.170 8.170 8.211 -0.041 RESID 57 (G): N 108.300 108.300 106.017 2.283 RESID 57 (G): C 173.700 173.700 174.094 -0.394 RESID 57 (G): CA 45.800 45.800 45.140 0.660 RESID 57 (G): H 8.110 8.110 7.736 0.374 RESID 58 (Q): N 118.900 118.900 116.293 2.607 RESID 58 (Q): HA 4.500 4.500 3.919 0.581 RESID 58 (Q): C 175.700 175.700 175.015 0.685 RESID 58 (Q): CA 56.200 56.200 56.252 -0.052 RESID 58 (Q): CB 30.200 30.200 26.139 4.061 RESID 58 (Q): H 8.070 8.070 7.482 0.588 RESID 59 (Y): N 118.800 118.800 120.594 -1.794 RESID 59 (Y): HA 5.130 5.130 4.684 0.446 RESID 59 (Y): C 177.500 177.500 176.308 1.192 RESID 59 (Y): CA 56.700 56.700 58.816 -2.116 RESID 59 (Y): CB 39.300 39.300 39.045 0.254 RESID 59 (Y): H 8.110 8.110 8.741 -0.631 RESID 60 (V): N 115.600 115.600 113.954 1.646 RESID 60 (V): HA 5.500 5.500 5.252 0.248 RESID 60 (V): C 174.700 174.700 175.078 -0.378 RESID 60 (V): CA 60.000 60.000 59.954 0.046 RESID 60 (V): CB 35.000 35.000 35.358 -0.358 RESID 60 (V): H 8.250 8.250 8.364 -0.114 RESID 61 (W): N 120.800 120.800 118.212 2.588 RESID 61 (W): HA 5.920 5.920 5.468 0.452 RESID 61 (W): C 172.700 172.700 173.539 -0.839 RESID 61 (W): CA 55.000 55.000 55.721 -0.721 RESID 61 (W): CB 32.900 32.900 32.786 0.114 RESID 61 (W): H 8.500 8.500 8.585 -0.085 RESID 62 (F): N 112.100 112.100 114.420 -2.320 RESID 62 (F): HA 5.040 5.040 4.777 0.263 RESID 62 (F): C 174.800 174.800 173.844 0.956 RESID 62 (F): CA 55.400 55.400 56.562 -1.162 RESID 62 (F): CB 41.900 41.900 41.158 0.742 RESID 62 (F): H 8.700 8.700 8.559 0.141 RESID 63 (N): N 120.800 120.800 120.418 0.382 RESID 63 (N): HA 5.160 5.160 5.012 0.148 RESID 63 (N): C 175.800 175.800 175.634 0.166 RESID 63 (N): CA 54.100 54.100 54.217 -0.117 RESID 63 (N): CB 40.600 40.600 39.355 1.245 RESID 63 (N): H 9.340 9.340 8.903 0.437 RESID 64 (I): N 113.400 113.400 118.260 -4.860 RESID 64 (I): HA 4.650 4.650 4.540 0.110 RESID 64 (I): C 175.300 175.300 177.431 -2.131 RESID 64 (I): CA 60.100 60.100 61.173 -1.073 RESID 64 (I): CB 42.100 42.100 39.609 2.491 RESID 64 (I): H 7.820 7.820 7.897 -0.077 RESID 65 (G): N 110.700 110.700 110.524 0.176 RESID 65 (G): C 174.300 174.300 175.010 -0.710 RESID 65 (G): CA 45.800 45.800 46.405 -0.605 RESID 65 (G): H 8.570 8.570 7.954 0.616 RESID 66 (S): N 113.800 113.800 121.070 -7.270 RESID 66 (S): HA 4.730 4.730 4.563 0.167 RESID 66 (S): C 175.500 175.500 175.458 0.042 RESID 66 (S): CA 56.800 56.800 57.533 -0.733 RESID 66 (S): CB 64.500 64.500 62.962 1.538 RESID 66 (S): H 7.680 7.680 8.003 -0.323 RESID 67 (V): N 127.000 127.000 125.489 1.511 RESID 67 (V): HA 3.820 3.820 3.686 0.134 RESID 67 (V): C 176.700 176.700 177.154 -0.454 RESID 67 (V): CA 66.600 66.600 66.432 0.168 RESID 67 (V): CB 31.700 31.700 31.953 -0.253 RESID 67 (V): H 9.150 9.150 7.948 1.202 RESID 68 (D): N 118.800 118.800 118.044 0.756 RESID 68 (D): HA 4.450 4.450 4.399 0.051 RESID 68 (D): C 178.700 178.700 178.064 0.636 RESID 68 (D): CA 57.300 57.300 57.933 -0.633 RESID 68 (D): CB 40.700 40.700 40.124 0.576 RESID 68 (D): H 8.320 8.320 8.601 -0.281 RESID 69 (T): N 114.500 114.500 115.305 -0.805 RESID 69 (T): HA 3.910 3.910 4.011 -0.101 RESID 69 (T): C 175.500 175.500 176.356 -0.856 RESID 69 (T): CA 65.600 65.600 66.129 -0.529 RESID 69 (T): CB 68.900 68.900 68.280 0.620 RESID 69 (T): H 7.710 7.710 8.083 -0.373 RESID 70 (F): N 122.800 122.800 122.137 0.663 RESID 70 (F): HA 4.320 4.320 3.816 0.504 RESID 70 (F): C 176.000 176.000 176.898 -0.898 RESID 70 (F): CA 60.500 60.500 61.304 -0.804 RESID 70 (F): CB 39.100 39.100 38.850 0.250 RESID 70 (F): H 7.680 7.680 7.937 -0.257 RESID 71 (E): N 118.400 118.400 118.635 -0.235 RESID 71 (E): HA 3.370 3.370 3.584 -0.214 RESID 71 (E): C 179.900 179.900 179.015 0.885 RESID 71 (E): CA 60.200 60.200 59.642 0.558 RESID 71 (E): CB 29.200 29.200 29.380 -0.180 RESID 71 (E): H 8.660 8.660 7.936 0.724 RESID 72 (R): N 119.500 119.500 118.730 0.770 RESID 72 (R): HA 4.160 4.160 3.882 0.278 RESID 72 (R): C 179.200 179.200 178.642 0.558 RESID 72 (R): CA 59.100 59.100 59.922 -0.822 RESID 72 (R): CB 30.100 30.100 30.125 -0.025 RESID 72 (R): H 7.960 7.960 8.197 -0.237 RESID 73 (N): N 119.900 119.900 117.411 2.489 RESID 73 (N): HA 4.510 4.510 4.490 0.020 RESID 73 (N): C 178.100 178.100 177.721 0.379 RESID 73 (N): CA 55.500 55.500 55.673 -0.173 RESID 73 (N): CB 37.400 37.400 37.974 -0.574 RESID 73 (N): H 8.610 8.610 7.909 0.701 RESID 74 (L): N 121.900 121.900 121.987 -0.087 RESID 74 (L): HA 4.250 4.250 4.324 -0.074 RESID 74 (L): C 179.100 179.100 178.114 0.986 RESID 74 (L): CA 58.300 58.300 58.443 -0.143 RESID 74 (L): CB 41.800 41.800 41.759 0.041 RESID 74 (L): H 8.720 8.720 8.128 0.592 RESID 75 (E): N 120.700 120.700 117.692 3.008 RESID 75 (E): HA 4.110 4.110 4.057 0.053 RESID 75 (E): C 178.900 178.900 179.256 -0.356 RESID 75 (E): CA 59.900 59.900 59.210 0.690 RESID 75 (E): CB 29.300 29.300 28.791 0.508 RESID 75 (E): H 8.070 8.070 8.435 -0.365 RESID 76 (T): N 115.700 115.700 117.507 -1.807 RESID 76 (T): HA 4.000 4.000 4.029 -0.029 RESID 76 (T): C 176.600 176.600 176.621 -0.021 RESID 76 (T): CA 66.500 66.500 66.234 0.266 RESID 76 (T): CB 69.000 69.000 68.794 0.206 RESID 76 (T): H 8.400 8.400 7.718 0.682 RESID 77 (L): N 122.200 122.200 122.926 -0.726 RESID 77 (L): HA 4.260 4.260 4.350 -0.090 RESID 77 (L): C 179.200 179.200 178.977 0.223 RESID 77 (L): CA 57.300 57.300 57.962 -0.661 RESID 77 (L): CB 41.900 41.900 41.667 0.233 RESID 77 (L): H 8.330 8.330 8.370 -0.040 RESID 78 (Q): N 115.700 115.700 117.264 -1.564 RESID 78 (Q): HA 3.880 3.880 3.890 -0.010 RESID 78 (Q): C 177.600 177.600 178.294 -0.694 RESID 78 (Q): CA 61.300 61.300 59.399 1.901 RESID 78 (Q): CB 29.400 29.400 28.520 0.879 RESID 78 (Q): H 8.200 8.200 8.353 -0.153 RESID 79 (Q): N 118.400 118.400 118.599 -0.199 RESID 79 (Q): HA 4.140 4.140 4.106 0.034 RESID 79 (Q): C 180.000 180.000 178.450 1.550 RESID 79 (Q): CA 59.200 59.200 58.321 0.880 RESID 79 (Q): CB 28.200 28.200 28.381 -0.181 RESID 79 (Q): H 7.980 7.980 7.678 0.302 RESID 80 (E): N 121.700 121.700 121.139 0.561 RESID 80 (E): HA 4.050 4.050 4.110 -0.060 RESID 80 (E): C 178.800 178.800 178.424 0.376 RESID 80 (E): CA 59.300 59.300 58.586 0.714 RESID 80 (E): CB 29.600 29.600 29.775 -0.175 RESID 80 (E): H 8.400 8.400 8.060 0.340 RESID 81 (L): N 117.200 117.200 117.031 0.169 RESID 81 (L): HA 4.300 4.300 4.303 -0.003 RESID 81 (L): C 177.400 177.400 177.494 -0.094 RESID 81 (L): CA 55.100 55.100 54.920 0.180 RESID 81 (L): CB 42.800 42.800 42.075 0.725 RESID 81 (L): H 8.120 8.120 7.832 0.288 RESID 82 (G): N 108.900 108.900 107.169 1.731 RESID 82 (G): C 174.600 174.600 174.923 -0.323 RESID 82 (G): CA 46.300 46.300 45.401 0.899 RESID 82 (G): H 7.840 7.840 7.429 0.411 RESID 83 (I): N 121.900 121.900 122.631 -0.731 RESID 83 (I): HA 4.000 4.000 3.904 0.096 RESID 83 (I): C 175.300 175.300 175.282 0.018 RESID 83 (I): CA 61.500 61.500 62.473 -0.973 RESID 83 (I): CB 37.800 37.800 37.444 0.356 RESID 83 (I): H 8.250 8.250 8.075 0.175 RESID 84 (E): N 126.600 126.600 128.316 -1.716 RESID 84 (E): HA 4.500 4.500 4.552 -0.052 RESID 84 (E): C 177.400 177.400 177.879 -0.479 RESID 84 (E): CA 55.300 55.300 55.394 -0.094 RESID 84 (E): CB 32.600 32.600 31.548 1.052 RESID 84 (E): H 8.760 8.760 8.201 0.559 RESID 85 (G): N 109.400 109.400 108.663 0.737 RESID 85 (G): C 176.600 176.600 175.482 1.118 RESID 85 (G): CA 47.400 47.400 47.435 -0.035 RESID 85 (G): H 8.870 8.870 8.626 0.244 RESID 86 (E): N 123.900 123.900 119.106 4.794 RESID 86 (E): HA 4.250 4.250 4.229 0.021 RESID 86 (E): C 176.200 176.200 177.376 -1.176 RESID 86 (E): CA 57.800 57.800 58.095 -0.295 RESID 86 (E): CB 29.100 29.100 29.506 -0.406 RESID 86 (E): H 9.240 9.240 8.288 0.952 RESID 87 (N): N 115.900 115.900 116.152 -0.252 RESID 87 (N): HA 4.830 4.830 4.746 0.084 RESID 87 (N): C 174.600 174.600 175.703 -1.103 RESID 87 (N): CA 53.200 53.200 53.022 0.178 RESID 87 (N): CB 39.400 39.400 39.022 0.378 RESID 87 (N): H 8.050 8.050 7.839 0.211 RESID 88 (R): N 119.300 119.300 120.149 -0.849 RESID 88 (R): HA 4.050 4.050 4.403 -0.353 RESID 88 (R): C 176.600 176.600 176.219 0.381 RESID 88 (R): CA 56.600 56.600 56.664 -0.064 RESID 88 (R): CB 30.600 30.600 29.964 0.636 RESID 88 (R): H 7.230 7.230 7.520 -0.290 RESID 89 (V): N 124.700 124.700 126.565 -1.865 RESID 89 (V): HA 4.290 4.290 4.311 -0.021 RESID 89 (V): CA 60.000 60.000 59.717 0.283 RESID 89 (V): CB 33.100 33.100 31.838 1.262 RESID 89 (V): H 8.780 8.780 8.461 0.319 RESID 90 (P): HA 4.510 4.510 4.427 0.083 RESID 90 (P): C 175.100 175.100 175.532 -0.432 RESID 90 (P): CA 63.100 63.100 62.812 0.288 RESID 90 (P): CB 32.600 32.600 32.473 0.127 RESID 91 (V): N 121.600 121.600 124.962 -3.362 RESID 91 (V): HA 4.810 4.810 4.541 0.269 RESID 91 (V): C 176.100 176.100 175.922 0.178 RESID 91 (V): CA 61.300 61.300 61.767 -0.467 RESID 91 (V): CB 34.200 34.200 32.175 2.025 RESID 91 (V): H 8.030 8.030 8.364 -0.334 RESID 92 (V): N 124.800 124.800 128.942 -4.142 RESID 92 (V): HA 4.540 4.540 4.173 0.367 RESID 92 (V): C 173.600 173.600 174.807 -1.207 RESID 92 (V): CA 59.700 59.700 61.123 -1.423 RESID 92 (V): CB 34.900 34.900 32.504 2.396 RESID 92 (V): H 8.640 8.640 8.312 0.328 RESID 93 (Y): N 124.700 124.700 127.836 -3.136 RESID 93 (Y): HA 4.930 4.930 4.409 0.521 RESID 93 (Y): C 175.700 175.700 175.904 -0.204 RESID 93 (Y): CA 57.400 57.400 58.803 -1.403 RESID 93 (Y): CB 38.500 38.500 38.349 0.151 RESID 93 (Y): H 8.800 8.800 8.560 0.240 RESID 94 (I): N 123.100 123.100 125.028 -1.928 RESID 94 (I): HA 4.510 4.510 4.373 0.137 RESID 94 (I): C 173.700 173.700 173.979 -0.279 RESID 94 (I): CA 59.200 59.200 60.320 -1.120 RESID 94 (I): CB 41.500 41.500 41.310 0.190 RESID 94 (I): H 9.000 9.000 8.418 0.582 RESID 95 (A): N 128.000 128.000 128.057 -0.057 RESID 95 (A): HA 4.990 4.990 4.568 0.422 RESID 95 (A): C 177.000 177.000 176.089 0.911 RESID 95 (A): CA 50.500 50.500 51.731 -1.231 RESID 95 (A): CB 20.400 20.400 20.232 0.168 RESID 95 (A): H 8.450 8.450 8.360 0.090 RESID 96 (E): N 122.200 122.200 124.443 -2.243 RESID 96 (E): HA 4.520 4.520 4.501 0.019 RESID 96 (E): C 176.000 176.000 177.335 -1.335 RESID 96 (E): CA 55.500 55.500 55.310 0.190 RESID 96 (E): CB 32.800 32.800 30.232 2.568 RESID 96 (E): H 8.850 8.850 8.238 0.612 RESID 97 (S): N 118.600 118.600 120.293 -1.693 RESID 97 (S): HA 4.430 4.430 4.219 0.211 RESID 97 (S): C 174.200 174.200 175.193 -0.993 RESID 97 (S): CA 58.500 58.500 60.659 -2.159 RESID 97 (S): CB 63.800 63.800 63.262 0.538 RESID 97 (S): H 8.650 8.650 8.729 -0.079 RESID 98 (D): N 123.200 123.200 120.832 2.368 RESID 98 (D): HA 4.670 4.670 4.537 0.133 RESID 98 (D): C 175.500 175.500 177.130 -1.630 RESID 98 (D): CA 54.400 54.400 54.764 -0.364 RESID 98 (D): CB 41.400 41.400 40.936 0.464 RESID 98 (D): H 8.500 8.500 8.345 0.155 N HA C CA CB H RESID 10 (H): ----- 0.012 -0.586 1.105 -0.046 ----- RESID 11 (M): -2.511 -0.084 0.054 0.173 0.167 -0.420 RESID 12 (K): -4.807 0.102 0.055 0.663 2.538 -0.073 RESID 13 (R): -0.539 0.695 0.746 -2.296 2.478 -0.592 RESID 14 (S): 5.198 -0.037 -0.614 -0.534 -0.398 -0.028 RESID 15 (G): -1.567 ----- 0.222 -0.972 ----- 0.211 RESID 16 (R): -1.957 -0.105 -1.463 0.292 0.719 0.220 RESID 17 (E): -0.480 -0.295 1.067 -0.851 0.569 -0.292 RESID 18 (I): -0.292 0.228 0.412 0.176 0.700 0.419 RESID 19 (T): -4.951 0.171 -0.328 0.643 1.468 0.026 RESID 20 (W): -5.125 -0.065 -0.410 -0.753 -0.225 0.140 RESID 21 (K): -1.593 -0.107 0.298 -0.323 0.397 0.387 RESID 22 (D): 0.029 -0.060 0.318 -0.148 0.745 0.014 RESID 23 (F): -1.167 -0.111 0.389 -0.142 -1.173 0.363 RESID 24 (V): 2.185 -0.071 0.271 0.630 1.681 0.464 RESID 25 (N): -1.344 -0.231 -1.096 0.627 0.485 0.573 RESID 26 (N): -3.025 0.090 -0.606 -0.767 -0.069 0.571 RESID 27 (Y): -3.477 0.206 -0.161 -0.923 0.520 -0.460 RESID 28 (L): 1.424 0.058 0.915 0.647 -0.086 0.209 RESID 29 (S): -5.061 -0.038 -1.606 -0.604 0.221 -0.242 RESID 30 (K): -2.783 0.126 0.040 -0.509 0.937 -0.604 RESID 31 (G): -0.753 ----- 0.256 1.192 ----- -0.091 RESID 32 (V): -4.934 0.317 -0.706 -1.532 -0.245 -0.503 RESID 33 (V): 1.755 -0.234 -0.815 1.618 0.045 0.699 RESID 34 (D): 1.958 0.173 0.010 -1.289 0.580 0.322 RESID 35 (R): -1.244 -0.025 -0.951 0.358 -0.006 0.054 RESID 36 (L): -1.857 -0.095 -0.981 -0.717 0.124 -0.255 RESID 37 (E): -3.839 0.135 -1.624 -1.592 1.005 0.006 RESID 38 (V): -2.361 0.210 0.912 -0.711 -0.139 0.437 RESID 39 (V): 2.971 0.342 -0.090 -0.478 -0.167 1.652 RESID 40 (N): 1.420 0.154 -1.648 -0.414 -0.105 0.801 RESID 41 (K): -0.262 -0.491 -1.113 -0.235 0.057 1.547 RESID 42 (R): -0.244 0.464 -1.824 -1.518 2.702 0.712 RESID 43 (F): 2.844 0.137 -1.669 -0.243 -0.311 0.185 RESID 44 (V): 3.144 0.511 0.278 -0.731 -1.424 0.497 RESID 45 (R): -2.333 0.201 0.183 0.211 1.288 0.746 RESID 46 (V): -1.959 0.178 -0.115 -0.417 1.747 0.207 RESID 47 (T): -3.799 0.217 0.633 -1.148 0.286 -0.049 RESID 48 (F): -0.490 0.486 -1.062 0.082 1.457 0.839 RESID 49 (T): 2.597 -0.087 ----- 0.445 0.872 -0.082 RESID 50 (P): ----- 0.241 0.568 0.086 1.216 ----- RESID 51 (G): -1.032 ----- 0.100 0.080 ----- 0.645 RESID 52 (K): -3.120 0.285 -1.358 -2.615 -0.610 -0.269 RESID 53 (T): 3.089 -0.497 ----- 1.038 -1.268 -0.156 RESID 54 (P): ----- -0.217 0.123 0.864 -0.065 ----- RESID 55 (V): 1.065 0.435 -1.810 -2.560 0.883 -0.051 RESID 56 (D): 1.528 0.337 -0.300 -1.130 0.949 -0.041 RESID 57 (G): 2.283 ----- -0.394 0.660 ----- 0.374 RESID 58 (Q): 2.607 0.581 0.685 -0.052 4.061 0.588 RESID 59 (Y): -1.794 0.446 1.192 -2.116 0.254 -0.631 RESID 60 (V): 1.646 0.248 -0.378 0.046 -0.358 -0.114 RESID 61 (W): 2.588 0.452 -0.839 -0.721 0.114 -0.085 RESID 62 (F): -2.320 0.263 0.956 -1.162 0.742 0.141 RESID 63 (N): 0.382 0.148 0.166 -0.117 1.245 0.437 RESID 64 (I): -4.860 0.110 -2.131 -1.073 2.491 -0.077 RESID 65 (G): 0.176 ----- -0.710 -0.605 ----- 0.616 RESID 66 (S): -7.270 0.167 0.042 -0.733 1.538 -0.323 RESID 67 (V): 1.511 0.134 -0.454 0.168 -0.253 1.202 RESID 68 (D): 0.756 0.051 0.636 -0.633 0.576 -0.281 RESID 69 (T): -0.805 -0.101 -0.856 -0.529 0.620 -0.373 RESID 70 (F): 0.663 0.504 -0.898 -0.804 0.250 -0.257 RESID 71 (E): -0.235 -0.214 0.885 0.558 -0.180 0.724 RESID 72 (R): 0.770 0.278 0.558 -0.822 -0.025 -0.237 RESID 73 (N): 2.489 0.020 0.379 -0.173 -0.574 0.701 RESID 74 (L): -0.087 -0.074 0.986 -0.143 0.041 0.592 RESID 75 (E): 3.008 0.053 -0.356 0.690 0.508 -0.365 RESID 76 (T): -1.807 -0.029 -0.021 0.266 0.206 0.682 RESID 77 (L): -0.726 -0.090 0.223 -0.661 0.233 -0.040 RESID 78 (Q): -1.564 -0.010 -0.694 1.901 0.879 -0.153 RESID 79 (Q): -0.199 0.034 1.550 0.880 -0.181 0.302 RESID 80 (E): 0.561 -0.060 0.376 0.714 -0.175 0.340 RESID 81 (L): 0.169 -0.003 -0.094 0.180 0.725 0.288 RESID 82 (G): 1.731 ----- -0.323 0.899 ----- 0.411 RESID 83 (I): -0.731 0.096 0.018 -0.973 0.356 0.175 RESID 84 (E): -1.716 -0.052 -0.479 -0.094 1.052 0.559 RESID 85 (G): 0.737 ----- 1.118 -0.035 ----- 0.244 RESID 86 (E): 4.794 0.021 -1.176 -0.295 -0.406 0.952 RESID 87 (N): -0.252 0.084 -1.103 0.178 0.378 0.211 RESID 88 (R): -0.849 -0.353 0.381 -0.064 0.636 -0.290 RESID 89 (V): -1.865 -0.021 ----- 0.283 1.262 0.319 RESID 90 (P): ----- 0.083 -0.432 0.288 0.127 ----- RESID 91 (V): -3.362 0.269 0.178 -0.467 2.025 -0.334 RESID 92 (V): -4.142 0.367 -1.207 -1.423 2.396 0.328 RESID 93 (Y): -3.136 0.521 -0.204 -1.403 0.151 0.240 RESID 94 (I): -1.928 0.137 -0.279 -1.120 0.190 0.582 RESID 95 (A): -0.057 0.422 0.911 -1.231 0.168 0.090 RESID 96 (E): -2.243 0.019 -1.335 0.190 2.568 0.612 RESID 97 (S): -1.693 0.211 -0.993 -2.159 0.538 -0.079 RESID 98 (D): 2.368 0.133 -1.630 -0.364 0.464 0.155 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 85 Average Difference: 0.613 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 82 Average Difference: -0.104 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 86 Average Difference: 0.242 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 90 Average Difference: 0.332 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 82 Average Difference: -0.550 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 85 Average Difference: -0.200 +/- 0.453 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 44.507 -1.007 RESID 10 (H): HA 4.590 4.590 4.575 0.015 RESID 10 (H): C 175.500 175.500 174.500 1.000 RESID 10 (H): CA 56.500 56.500 55.235 1.265 RESID 10 (H): CB 30.200 30.200 29.189 1.011 RESID 11 (M): N 120.900 120.900 118.219 2.681 RESID 11 (M): HA 4.290 4.290 3.878 0.412 RESID 11 (M): C 176.300 176.300 176.030 0.270 RESID 11 (M): CA 55.900 55.900 57.900 -2.000 RESID 11 (M): CB 32.700 32.700 32.106 0.594 RESID 11 (M): H 8.210 8.210 8.348 -0.138 RESID 12 (K): N 122.100 122.100 119.839 2.261 RESID 12 (K): HA 4.130 4.130 4.490 -0.360 RESID 12 (K): C 176.700 176.700 175.415 1.285 RESID 12 (K): CA 56.800 56.800 55.721 1.079 RESID 12 (K): CB 32.800 32.800 34.122 -1.322 RESID 12 (K): H 8.300 8.300 8.231 0.069 RESID 13 (R): N 121.500 121.500 122.063 -0.563 RESID 13 (R): HA 4.270 4.270 4.305 -0.035 RESID 13 (R): C 176.200 176.200 176.294 -0.094 RESID 13 (R): CA 56.200 56.200 57.377 -1.177 RESID 13 (R): CB 30.800 30.800 30.385 0.415 RESID 13 (R): H 8.160 8.160 8.513 -0.353 RESID 14 (S): N 116.700 116.700 113.350 3.350 RESID 14 (S): HA 4.530 4.530 3.870 0.660 RESID 14 (S): C 173.600 173.600 173.723 -0.123 RESID 14 (S): CA 58.300 58.300 60.801 -2.501 RESID 14 (S): CB 64.100 64.100 62.056 2.044 RESID 14 (S): H 8.160 8.160 8.357 -0.197 RESID 15 (G): N 109.300 109.300 106.955 2.345 RESID 15 (G): C 173.000 173.000 172.773 0.227 RESID 15 (G): CA 44.700 44.700 45.295 -0.595 RESID 15 (G): H 8.100 8.100 7.886 0.214 RESID 16 (R): N 122.300 122.300 123.583 -1.283 RESID 16 (R): HA 4.530 4.530 4.803 -0.273 RESID 16 (R): C 173.200 173.200 175.109 -1.909 RESID 16 (R): CA 55.300 55.300 53.723 1.577 RESID 16 (R): CB 32.900 32.900 31.400 1.500 RESID 16 (R): H 8.460 8.460 8.447 0.013 RESID 17 (E): N 126.800 126.800 127.229 -0.429 RESID 17 (E): HA 3.220 3.220 4.183 -0.963 RESID 17 (E): C 177.000 177.000 176.411 0.589 RESID 17 (E): CA 55.000 55.000 55.789 -0.789 RESID 17 (E): CB 30.100 30.100 29.364 0.736 RESID 17 (E): H 8.190 8.190 8.731 -0.541 RESID 18 (I): N 122.600 122.600 123.285 -0.685 RESID 18 (I): HA 4.960 4.960 4.750 0.210 RESID 18 (I): C 174.600 174.600 175.308 -0.708 RESID 18 (I): CA 59.200 59.200 58.953 0.247 RESID 18 (I): CB 41.900 41.900 40.364 1.536 RESID 18 (I): H 8.870 8.870 8.676 0.194 RESID 19 (T): N 108.700 108.700 110.128 -1.428 RESID 19 (T): HA 4.760 4.760 4.630 0.131 RESID 19 (T): C 175.400 175.400 175.716 -0.316 RESID 19 (T): CA 59.800 59.800 60.498 -0.698 RESID 19 (T): CB 72.100 72.100 71.376 0.724 RESID 19 (T): H 8.140 8.140 8.061 0.079 RESID 20 (W): N 121.900 121.900 124.239 -2.339 RESID 20 (W): HA 3.900 3.900 3.899 0.001 RESID 20 (W): C 176.600 176.600 177.174 -0.574 RESID 20 (W): CA 60.000 60.000 60.496 -0.496 RESID 20 (W): CB 29.300 29.300 29.604 -0.304 RESID 20 (W): H 9.060 9.060 8.903 0.157 RESID 21 (K): N 116.900 116.900 119.659 -2.759 RESID 21 (K): HA 3.660 3.660 3.801 -0.141 RESID 21 (K): C 178.200 178.200 178.411 -0.211 RESID 21 (K): CA 59.700 59.700 59.132 0.569 RESID 21 (K): CB 32.200 32.200 31.482 0.718 RESID 21 (K): H 8.320 8.320 8.193 0.127 RESID 22 (D): N 119.000 119.000 118.836 0.164 RESID 22 (D): HA 4.270 4.270 4.386 -0.116 RESID 22 (D): C 178.500 178.500 178.458 0.042 RESID 22 (D): CA 57.000 57.000 57.356 -0.356 RESID 22 (D): CB 41.300 41.300 40.801 0.499 RESID 22 (D): H 7.670 7.670 7.869 -0.199 RESID 23 (F): N 120.000 120.000 121.105 -1.105 RESID 23 (F): HA 4.250 4.250 4.388 -0.138 RESID 23 (F): C 177.500 177.500 177.018 0.482 RESID 23 (F): CA 60.800 60.800 61.438 -0.638 RESID 23 (F): CB 37.600 37.600 38.788 -1.188 RESID 23 (F): H 8.430 8.430 8.101 0.329 RESID 24 (V): N 120.700 120.700 118.768 1.932 RESID 24 (V): HA 2.730 2.730 2.960 -0.230 RESID 24 (V): C 178.200 178.200 177.852 0.348 RESID 24 (V): CA 66.900 66.900 66.758 0.142 RESID 24 (V): CB 32.100 32.100 31.026 1.075 RESID 24 (V): H 8.250 8.250 7.552 0.698 RESID 25 (N): N 116.700 116.700 117.385 -0.685 RESID 25 (N): HA 4.200 4.200 4.363 -0.163 RESID 25 (N): C 176.200 176.200 176.252 -0.052 RESID 25 (N): CA 56.000 56.000 55.999 0.001 RESID 25 (N): CB 38.700 38.700 38.260 0.440 RESID 25 (N): H 8.260 8.260 7.906 0.354 RESID 26 (N): N 112.300 112.300 114.625 -2.325 RESID 26 (N): HA 4.600 4.600 4.569 0.031 RESID 26 (N): C 174.500 174.500 175.462 -0.962 RESID 26 (N): CA 53.600 53.600 54.634 -1.034 RESID 26 (N): CB 38.800 38.800 39.078 -0.278 RESID 26 (N): H 8.490 8.490 7.903 0.587 RESID 27 (Y): N 113.700 113.700 117.217 -3.517 RESID 27 (Y): HA 4.830 4.830 4.652 0.178 RESID 27 (Y): C 176.500 176.500 176.652 -0.152 RESID 27 (Y): CA 58.200 58.200 59.702 -1.502 RESID 27 (Y): CB 39.300 39.300 38.966 0.334 RESID 27 (Y): H 7.000 7.000 7.637 -0.637 RESID 28 (L): N 122.700 122.700 120.755 1.945 RESID 28 (L): HA 3.830 3.830 3.756 0.074 RESID 28 (L): C 179.700 179.700 178.901 0.799 RESID 28 (L): CA 58.300 58.300 57.312 0.988 RESID 28 (L): CB 41.400 41.400 41.546 -0.146 RESID 28 (L): H 8.180 8.180 7.707 0.473 RESID 29 (S): N 109.300 109.300 114.501 -5.201 RESID 29 (S): HA 4.120 4.120 4.113 0.007 RESID 29 (S): C 174.000 174.000 175.751 -1.751 RESID 29 (S): CA 60.300 60.300 61.017 -0.717 RESID 29 (S): CB 63.100 63.100 62.797 0.303 RESID 29 (S): H 7.940 7.940 8.138 -0.198 RESID 30 (K): N 117.200 117.200 119.984 -2.784 RESID 30 (K): HA 4.460 4.460 4.371 0.089 RESID 30 (K): C 177.200 177.200 176.493 0.707 RESID 30 (K): CA 54.800 54.800 55.105 -0.305 RESID 30 (K): CB 33.000 33.000 32.267 0.733 RESID 30 (K): H 6.680 6.680 7.281 -0.601 RESID 31 (G): N 107.100 107.100 107.967 -0.867 RESID 31 (G): C 175.700 175.700 175.641 0.059 RESID 31 (G): CA 47.400 47.400 46.227 1.173 RESID 31 (G): H 7.660 7.660 7.748 -0.088 RESID 32 (V): N 107.300 107.300 112.968 -5.668 RESID 32 (V): HA 4.630 4.630 4.241 0.389 RESID 32 (V): C 174.800 174.800 175.818 -1.018 RESID 32 (V): CA 60.800 60.800 63.143 -2.343 RESID 32 (V): CB 32.100 32.100 31.959 0.141 RESID 32 (V): H 6.910 6.910 7.343 -0.433 RESID 33 (V): N 122.000 122.000 119.499 2.501 RESID 33 (V): HA 4.000 4.000 4.111 -0.111 RESID 33 (V): C 174.500 174.500 175.480 -0.980 RESID 33 (V): CA 63.300 63.300 61.907 1.393 RESID 33 (V): CB 32.100 32.100 32.346 -0.246 RESID 33 (V): H 8.180 8.180 7.444 0.736 RESID 34 (D): N 128.200 128.200 125.329 2.871 RESID 34 (D): HA 4.760 4.760 4.585 0.175 RESID 34 (D): C 175.400 175.400 175.762 -0.362 RESID 34 (D): CA 55.300 55.300 56.746 -1.446 RESID 34 (D): CB 43.600 43.600 42.899 0.701 RESID 34 (D): H 9.150 9.150 8.797 0.353 RESID 35 (R): N 112.200 112.200 113.634 -1.434 RESID 35 (R): HA 4.620 4.620 4.732 -0.112 RESID 35 (R): C 172.900 172.900 173.604 -0.704 RESID 35 (R): CA 55.300 55.300 55.319 -0.019 RESID 35 (R): CB 33.100 33.100 32.879 0.221 RESID 35 (R): H 7.440 7.440 7.543 -0.103 RESID 36 (L): N 120.400 120.400 122.122 -1.722 RESID 36 (L): HA 5.020 5.020 4.749 0.271 RESID 36 (L): C 174.800 174.800 175.641 -0.841 RESID 36 (L): CA 53.000 53.000 53.971 -0.971 RESID 36 (L): CB 43.900 43.900 43.633 0.267 RESID 36 (L): H 8.410 8.410 8.881 -0.471 RESID 37 (E): N 120.800 120.800 125.165 -4.365 RESID 37 (E): HA 4.930 4.930 4.710 0.220 RESID 37 (E): C 174.400 174.400 175.686 -1.286 RESID 37 (E): CA 53.300 53.300 54.950 -1.650 RESID 37 (E): CB 31.700 31.700 30.546 1.154 RESID 37 (E): H 8.470 8.470 8.785 -0.315 RESID 38 (V): N 125.600 125.600 127.236 -1.636 RESID 38 (V): HA 4.010 4.010 4.032 -0.022 RESID 38 (V): C 175.500 175.500 175.493 0.007 RESID 38 (V): CA 61.400 61.400 60.778 0.622 RESID 38 (V): CB 30.800 30.800 30.196 0.604 RESID 38 (V): H 9.130 9.130 8.446 0.684 RESID 39 (V): N 131.700 131.700 130.094 1.606 RESID 39 (V): HA 4.180 4.180 3.613 0.567 RESID 39 (V): C 175.600 175.600 175.627 -0.027 RESID 39 (V): CA 61.700 61.700 62.807 -1.107 RESID 39 (V): CB 30.800 30.800 30.650 0.150 RESID 39 (V): H 9.040 9.040 7.694 1.346 RESID 40 (N): N 125.000 125.000 126.365 -1.365 RESID 40 (N): HA 4.460 4.460 4.290 0.170 RESID 40 (N): C 173.300 173.300 174.410 -1.110 RESID 40 (N): CA 54.100 54.100 54.380 -0.280 RESID 40 (N): CB 37.000 37.000 36.898 0.102 RESID 40 (N): H 9.060 9.060 8.621 0.439 RESID 41 (K): N 109.900 109.900 110.317 -0.417 RESID 41 (K): HA 3.240 3.240 3.723 -0.483 RESID 41 (K): C 175.000 175.000 176.058 -1.058 RESID 41 (K): CA 58.300 58.300 58.307 -0.007 RESID 41 (K): CB 30.600 30.600 30.649 -0.049 RESID 41 (K): H 9.250 9.250 7.715 1.535 RESID 42 (R): N 115.800 115.800 115.348 0.452 RESID 42 (R): HA 4.710 4.710 4.442 0.268 RESID 42 (R): C 174.900 174.900 176.422 -1.522 RESID 42 (R): CA 57.200 57.200 56.333 0.868 RESID 42 (R): CB 34.200 34.200 31.516 2.684 RESID 42 (R): H 8.110 8.110 7.715 0.395 RESID 43 (F): N 115.100 115.100 113.458 1.642 RESID 43 (F): HA 5.160 5.160 4.677 0.483 RESID 43 (F): C 171.200 171.200 172.550 -1.350 RESID 43 (F): CA 55.700 55.700 56.652 -0.952 RESID 43 (F): CB 41.100 41.100 40.619 0.481 RESID 43 (F): H 7.610 7.610 7.179 0.431 RESID 44 (V): N 121.200 121.200 118.572 2.628 RESID 44 (V): HA 4.590 4.590 4.074 0.516 RESID 44 (V): C 174.600 174.600 174.433 0.167 RESID 44 (V): CA 59.800 59.800 61.184 -1.384 RESID 44 (V): CB 32.900 32.900 33.216 -0.316 RESID 44 (V): H 9.030 9.030 8.226 0.804 RESID 45 (R): N 125.000 125.000 126.824 -1.824 RESID 45 (R): HA 4.960 4.960 4.708 0.252 RESID 45 (R): C 175.400 175.400 174.089 1.311 RESID 45 (R): CA 55.000 55.000 53.626 1.374 RESID 45 (R): CB 33.200 33.200 33.605 -0.405 RESID 45 (R): H 9.320 9.320 8.636 0.684 RESID 46 (V): N 127.200 127.200 128.146 -0.946 RESID 46 (V): HA 4.110 4.110 4.213 -0.103 RESID 46 (V): C 174.700 174.700 175.831 -1.131 RESID 46 (V): CA 62.200 62.200 61.827 0.373 RESID 46 (V): CB 33.100 33.100 31.713 1.387 RESID 46 (V): H 8.770 8.770 8.651 0.119 RESID 47 (T): N 120.800 120.800 124.048 -3.248 RESID 47 (T): HA 4.700 4.700 4.604 0.096 RESID 47 (T): C 174.500 174.500 173.789 0.711 RESID 47 (T): CA 61.300 61.300 61.803 -0.503 RESID 47 (T): CB 69.800 69.800 69.729 0.071 RESID 47 (T): H 8.110 8.110 8.507 -0.397 RESID 48 (F): N 125.700 125.700 125.879 -0.179 RESID 48 (F): HA 5.350 5.350 4.864 0.486 RESID 48 (F): C 176.000 176.000 176.757 -0.757 RESID 48 (F): CA 57.300 57.300 58.581 -1.281 RESID 48 (F): CB 41.400 41.400 40.531 0.870 RESID 48 (F): H 9.000 9.000 9.218 -0.218 RESID 49 (T): N 118.900 118.900 118.372 0.528 RESID 49 (T): HA 4.330 4.330 4.768 -0.438 RESID 49 (T): CA 61.200 61.200 60.264 0.936 RESID 49 (T): CB 69.400 69.400 70.230 -0.830 RESID 49 (T): H 8.620 8.620 8.504 0.116 RESID 50 (P): HA 4.360 4.360 4.406 -0.046 RESID 50 (P): C 177.700 177.700 177.540 0.160 RESID 50 (P): CA 64.500 64.500 63.705 0.795 RESID 50 (P): CB 31.800 31.800 31.763 0.037 RESID 51 (G): N 111.300 111.300 113.036 -1.736 RESID 51 (G): C 175.200 175.200 175.321 -0.121 RESID 51 (G): CA 45.400 45.400 45.357 0.043 RESID 51 (G): H 8.880 8.880 8.715 0.165 RESID 52 (K): N 118.900 118.900 120.859 -1.959 RESID 52 (K): HA 4.570 4.570 4.539 0.031 RESID 52 (K): C 175.800 175.800 176.576 -0.776 RESID 52 (K): CA 54.800 54.800 55.081 -0.281 RESID 52 (K): CB 32.600 32.600 32.590 0.010 RESID 52 (K): H 8.110 8.110 8.161 -0.051 RESID 53 (T): N 114.700 114.700 118.476 -3.776 RESID 53 (T): HA 4.180 4.180 4.540 -0.360 RESID 53 (T): CA 60.400 60.400 60.674 -0.274 RESID 53 (T): CB 69.100 69.100 68.580 0.520 RESID 53 (T): H 7.700 7.700 7.731 -0.031 RESID 54 (P): HA 4.410 4.410 4.276 0.134 RESID 54 (P): C 177.500 177.500 177.847 -0.347 RESID 54 (P): CA 63.200 63.200 62.855 0.345 RESID 54 (P): CB 32.300 32.300 32.138 0.162 RESID 55 (V): N 119.300 119.300 123.922 -4.622 RESID 55 (V): HA 4.000 4.000 3.660 0.340 RESID 55 (V): C 176.000 176.000 176.472 -0.472 RESID 55 (V): CA 63.300 63.300 64.651 -1.351 RESID 55 (V): CB 32.400 32.400 32.250 0.150 RESID 55 (V): H 8.190 8.190 8.378 -0.188 RESID 56 (D): N 120.300 120.300 117.714 2.586 RESID 56 (D): HA 4.570 4.570 4.495 0.075 RESID 56 (D): C 177.000 177.000 176.954 0.046 RESID 56 (D): CA 54.300 54.300 55.343 -1.043 RESID 56 (D): CB 40.700 40.700 41.082 -0.382 RESID 56 (D): H 8.170 8.170 8.167 0.003 RESID 57 (G): N 108.300 108.300 107.926 0.374 RESID 57 (G): C 173.700 173.700 173.669 0.031 RESID 57 (G): CA 45.800 45.800 44.487 1.313 RESID 57 (G): H 8.110 8.110 7.811 0.299 RESID 58 (Q): N 118.900 118.900 120.381 -1.481 RESID 58 (Q): HA 4.500 4.500 4.239 0.261 RESID 58 (Q): C 175.700 175.700 175.113 0.587 RESID 58 (Q): CA 56.200 56.200 55.514 0.686 RESID 58 (Q): CB 30.200 30.200 28.239 1.960 RESID 58 (Q): H 8.070 8.070 8.012 0.058 RESID 59 (Y): N 118.800 118.800 122.652 -3.852 RESID 59 (Y): HA 5.130 5.130 4.995 0.135 RESID 59 (Y): C 177.500 177.500 175.801 1.699 RESID 59 (Y): CA 56.700 56.700 58.225 -1.526 RESID 59 (Y): CB 39.300 39.300 39.652 -0.352 RESID 59 (Y): H 8.110 8.110 8.171 -0.061 RESID 60 (V): N 115.600 115.600 113.281 2.319 RESID 60 (V): HA 5.500 5.500 5.464 0.036 RESID 60 (V): C 174.700 174.700 174.997 -0.297 RESID 60 (V): CA 60.000 60.000 59.749 0.251 RESID 60 (V): CB 35.000 35.000 35.994 -0.994 RESID 60 (V): H 8.250 8.250 8.702 -0.452 RESID 61 (W): N 120.800 120.800 117.730 3.070 RESID 61 (W): HA 5.920 5.920 4.907 1.013 RESID 61 (W): C 172.700 172.700 173.157 -0.457 RESID 61 (W): CA 55.000 55.000 56.278 -1.278 RESID 61 (W): CB 32.900 32.900 31.678 1.222 RESID 61 (W): H 8.500 8.500 8.810 -0.310 RESID 62 (F): N 112.100 112.100 115.365 -3.265 RESID 62 (F): HA 5.040 5.040 4.956 0.084 RESID 62 (F): C 174.800 174.800 173.682 1.118 RESID 62 (F): CA 55.400 55.400 56.237 -0.837 RESID 62 (F): CB 41.900 41.900 41.082 0.818 RESID 62 (F): H 8.700 8.700 8.519 0.181 RESID 63 (N): N 120.800 120.800 119.188 1.612 RESID 63 (N): HA 5.160 5.160 4.901 0.259 RESID 63 (N): C 175.800 175.800 175.148 0.652 RESID 63 (N): CA 54.100 54.100 53.294 0.805 RESID 63 (N): CB 40.600 40.600 39.615 0.985 RESID 63 (N): H 9.340 9.340 8.678 0.662 RESID 64 (I): N 113.400 113.400 119.405 -6.005 RESID 64 (I): HA 4.650 4.650 4.530 0.120 RESID 64 (I): C 175.300 175.300 175.466 -0.166 RESID 64 (I): CA 60.100 60.100 60.090 0.010 RESID 64 (I): CB 42.100 42.100 39.894 2.206 RESID 64 (I): H 7.820 7.820 8.259 -0.439 RESID 65 (G): N 110.700 110.700 112.417 -1.717 RESID 65 (G): C 174.300 174.300 174.811 -0.511 RESID 65 (G): CA 45.800 45.800 45.569 0.231 RESID 65 (G): H 8.570 8.570 8.640 -0.070 RESID 66 (S): N 113.800 113.800 115.730 -1.930 RESID 66 (S): HA 4.730 4.730 4.647 0.083 RESID 66 (S): C 175.500 175.500 174.490 1.010 RESID 66 (S): CA 56.800 56.800 57.502 -0.702 RESID 66 (S): CB 64.500 64.500 66.147 -1.647 RESID 66 (S): H 7.680 7.680 7.859 -0.179 RESID 67 (V): N 127.000 127.000 125.523 1.477 RESID 67 (V): HA 3.820 3.820 3.761 0.059 RESID 67 (V): C 176.700 176.700 177.085 -0.385 RESID 67 (V): CA 66.600 66.600 65.694 0.906 RESID 67 (V): CB 31.700 31.700 31.928 -0.228 RESID 67 (V): H 9.150 9.150 8.809 0.341 RESID 68 (D): N 118.800 118.800 118.699 0.101 RESID 68 (D): HA 4.450 4.450 4.511 -0.061 RESID 68 (D): C 178.700 178.700 178.368 0.332 RESID 68 (D): CA 57.300 57.300 57.856 -0.556 RESID 68 (D): CB 40.700 40.700 39.836 0.864 RESID 68 (D): H 8.320 8.320 8.570 -0.250 RESID 69 (T): N 114.500 114.500 116.358 -1.858 RESID 69 (T): HA 3.910 3.910 4.062 -0.152 RESID 69 (T): C 175.500 175.500 176.223 -0.723 RESID 69 (T): CA 65.600 65.600 65.643 -0.043 RESID 69 (T): CB 68.900 68.900 68.423 0.477 RESID 69 (T): H 7.710 7.710 8.114 -0.404 RESID 70 (F): N 122.800 122.800 122.472 0.328 RESID 70 (F): HA 4.320 4.320 3.851 0.469 RESID 70 (F): C 176.000 176.000 176.347 -0.347 RESID 70 (F): CA 60.500 60.500 61.150 -0.650 RESID 70 (F): CB 39.100 39.100 38.858 0.242 RESID 70 (F): H 7.680 7.680 8.173 -0.493 RESID 71 (E): N 118.400 118.400 118.321 0.079 RESID 71 (E): HA 3.370 3.370 3.507 -0.137 RESID 71 (E): C 179.900 179.900 178.847 1.053 RESID 71 (E): CA 60.200 60.200 59.111 1.089 RESID 71 (E): CB 29.200 29.200 29.207 -0.007 RESID 71 (E): H 8.660 8.660 8.050 0.610 RESID 72 (R): N 119.500 119.500 119.301 0.199 RESID 72 (R): HA 4.160 4.160 4.011 0.149 RESID 72 (R): C 179.200 179.200 178.562 0.638 RESID 72 (R): CA 59.100 59.100 58.376 0.724 RESID 72 (R): CB 30.100 30.100 29.587 0.513 RESID 72 (R): H 7.960 7.960 7.754 0.206 RESID 73 (N): N 119.900 119.900 118.500 1.400 RESID 73 (N): HA 4.510 4.510 4.498 0.012 RESID 73 (N): C 178.100 178.100 177.951 0.149 RESID 73 (N): CA 55.500 55.500 55.955 -0.455 RESID 73 (N): CB 37.400 37.400 38.632 -1.232 RESID 73 (N): H 8.610 8.610 7.924 0.686 RESID 74 (L): N 121.900 121.900 121.866 0.034 RESID 74 (L): HA 4.250 4.250 4.229 0.021 RESID 74 (L): C 179.100 179.100 178.049 1.051 RESID 74 (L): CA 58.300 58.300 58.656 -0.355 RESID 74 (L): CB 41.800 41.800 41.681 0.119 RESID 74 (L): H 8.720 8.720 8.384 0.336 RESID 75 (E): N 120.700 120.700 118.276 2.424 RESID 75 (E): HA 4.110 4.110 3.899 0.211 RESID 75 (E): C 178.900 178.900 179.188 -0.288 RESID 75 (E): CA 59.900 59.900 59.840 0.061 RESID 75 (E): CB 29.300 29.300 29.474 -0.174 RESID 75 (E): H 8.070 8.070 7.891 0.179 RESID 76 (T): N 115.700 115.700 117.092 -1.392 RESID 76 (T): HA 4.000 4.000 3.983 0.017 RESID 76 (T): C 176.600 176.600 176.400 0.200 RESID 76 (T): CA 66.500 66.500 66.895 -0.395 RESID 76 (T): CB 69.000 69.000 68.985 0.015 RESID 76 (T): H 8.400 8.400 7.704 0.696 RESID 77 (L): N 122.200 122.200 122.092 0.108 RESID 77 (L): HA 4.260 4.260 3.960 0.300 RESID 77 (L): C 179.200 179.200 178.473 0.727 RESID 77 (L): CA 57.300 57.300 58.158 -0.859 RESID 77 (L): CB 41.900 41.900 41.674 0.226 RESID 77 (L): H 8.330 8.330 8.153 0.177 RESID 78 (Q): N 115.700 115.700 117.693 -1.993 RESID 78 (Q): HA 3.880 3.880 3.858 0.022 RESID 78 (Q): C 177.600 177.600 178.617 -1.017 RESID 78 (Q): CA 61.300 61.300 59.286 2.014 RESID 78 (Q): CB 29.400 29.400 28.563 0.837 RESID 78 (Q): H 8.200 8.200 8.421 -0.221 RESID 79 (Q): N 118.400 118.400 117.315 1.085 RESID 79 (Q): HA 4.140 4.140 4.076 0.064 RESID 79 (Q): C 180.000 180.000 178.803 1.197 RESID 79 (Q): CA 59.200 59.200 58.423 0.777 RESID 79 (Q): CB 28.200 28.200 28.133 0.067 RESID 79 (Q): H 7.980 7.980 7.883 0.097 RESID 80 (E): N 121.700 121.700 119.928 1.772 RESID 80 (E): HA 4.050 4.050 4.134 -0.084 RESID 80 (E): C 178.800 178.800 178.449 0.351 RESID 80 (E): CA 59.300 59.300 58.571 0.729 RESID 80 (E): CB 29.600 29.600 29.451 0.149 RESID 80 (E): H 8.400 8.400 8.019 0.381 RESID 81 (L): N 117.200 117.200 117.657 -0.457 RESID 81 (L): HA 4.300 4.300 4.244 0.056 RESID 81 (L): C 177.400 177.400 178.145 -0.745 RESID 81 (L): CA 55.100 55.100 55.642 -0.542 RESID 81 (L): CB 42.800 42.800 42.371 0.429 RESID 81 (L): H 8.120 8.120 8.015 0.105 RESID 82 (G): N 108.900 108.900 106.332 2.568 RESID 82 (G): C 174.600 174.600 174.768 -0.168 RESID 82 (G): CA 46.300 46.300 45.277 1.023 RESID 82 (G): H 7.840 7.840 7.682 0.158 RESID 83 (I): N 121.900 121.900 123.716 -1.816 RESID 83 (I): HA 4.000 4.000 3.861 0.139 RESID 83 (I): C 175.300 175.300 175.301 -0.001 RESID 83 (I): CA 61.500 61.500 63.180 -1.680 RESID 83 (I): CB 37.800 37.800 36.987 0.813 RESID 83 (I): H 8.250 8.250 7.838 0.412 RESID 84 (E): N 126.600 126.600 126.482 0.118 RESID 84 (E): HA 4.500 4.500 4.570 -0.070 RESID 84 (E): C 177.400 177.400 176.667 0.733 RESID 84 (E): CA 55.300 55.300 54.487 0.813 RESID 84 (E): CB 32.600 32.600 33.662 -1.062 RESID 84 (E): H 8.760 8.760 7.932 0.828 RESID 85 (G): N 109.400 109.400 110.079 -0.679 RESID 85 (G): C 176.600 176.600 174.629 1.971 RESID 85 (G): CA 47.400 47.400 46.427 0.973 RESID 85 (G): H 8.870 8.870 8.523 0.347 RESID 86 (E): N 123.900 123.900 124.190 -0.290 RESID 86 (E): HA 4.250 4.250 4.183 0.067 RESID 86 (E): C 176.200 176.200 177.270 -1.070 RESID 86 (E): CA 57.800 57.800 58.132 -0.332 RESID 86 (E): CB 29.100 29.100 29.700 -0.600 RESID 86 (E): H 9.240 9.240 8.718 0.522 RESID 87 (N): N 115.900 115.900 115.734 0.166 RESID 87 (N): HA 4.830 4.830 4.660 0.170 RESID 87 (N): C 174.600 174.600 175.085 -0.485 RESID 87 (N): CA 53.200 53.200 53.754 -0.554 RESID 87 (N): CB 39.400 39.400 38.901 0.499 RESID 87 (N): H 8.050 8.050 7.712 0.338 RESID 88 (R): N 119.300 119.300 120.563 -1.263 RESID 88 (R): HA 4.050 4.050 4.205 -0.155 RESID 88 (R): C 176.600 176.600 176.094 0.506 RESID 88 (R): CA 56.600 56.600 56.723 -0.123 RESID 88 (R): CB 30.600 30.600 30.606 -0.006 RESID 88 (R): H 7.230 7.230 7.228 0.002 RESID 89 (V): N 124.700 124.700 127.557 -2.857 RESID 89 (V): HA 4.290 4.290 4.439 -0.149 RESID 89 (V): CA 60.000 60.000 59.261 0.739 RESID 89 (V): CB 33.100 33.100 31.053 2.046 RESID 89 (V): H 8.780 8.780 8.478 0.302 RESID 90 (P): HA 4.510 4.510 4.563 -0.053 RESID 90 (P): C 175.100 175.100 175.860 -0.760 RESID 90 (P): CA 63.100 63.100 62.480 0.620 RESID 90 (P): CB 32.600 32.600 32.550 0.050 RESID 91 (V): N 121.600 121.600 121.170 0.430 RESID 91 (V): HA 4.810 4.810 4.565 0.245 RESID 91 (V): C 176.100 176.100 175.872 0.228 RESID 91 (V): CA 61.300 61.300 61.515 -0.215 RESID 91 (V): CB 34.200 34.200 32.723 1.477 RESID 91 (V): H 8.030 8.030 8.211 -0.181 RESID 92 (V): N 124.800 124.800 128.799 -3.999 RESID 92 (V): HA 4.540 4.540 4.205 0.335 RESID 92 (V): C 173.600 173.600 175.038 -1.438 RESID 92 (V): CA 59.700 59.700 61.090 -1.390 RESID 92 (V): CB 34.900 34.900 32.135 2.765 RESID 92 (V): H 8.640 8.640 8.378 0.262 RESID 93 (Y): N 124.700 124.700 127.691 -2.991 RESID 93 (Y): HA 4.930 4.930 4.325 0.605 RESID 93 (Y): C 175.700 175.700 175.873 -0.173 RESID 93 (Y): CA 57.400 57.400 58.683 -1.283 RESID 93 (Y): CB 38.500 38.500 36.643 1.857 RESID 93 (Y): H 8.800 8.800 8.492 0.308 RESID 94 (I): N 123.100 123.100 125.162 -2.062 RESID 94 (I): HA 4.510 4.510 4.136 0.374 RESID 94 (I): C 173.700 173.700 174.803 -1.103 RESID 94 (I): CA 59.200 59.200 61.035 -1.835 RESID 94 (I): CB 41.500 41.500 39.187 2.313 RESID 94 (I): H 9.000 9.000 7.772 1.228 RESID 95 (A): N 128.000 128.000 128.783 -0.783 RESID 95 (A): HA 4.990 4.990 4.477 0.513 RESID 95 (A): C 177.000 177.000 176.353 0.647 RESID 95 (A): CA 50.500 50.500 51.210 -0.710 RESID 95 (A): CB 20.400 20.400 19.332 1.068 RESID 95 (A): H 8.450 8.450 8.445 0.005 RESID 96 (E): N 122.200 122.200 125.162 -2.962 RESID 96 (E): HA 4.520 4.520 4.192 0.328 RESID 96 (E): C 176.000 176.000 175.286 0.714 RESID 96 (E): CA 55.500 55.500 56.327 -0.827 RESID 96 (E): CB 32.800 32.800 28.711 4.089 RESID 96 (E): H 8.850 8.850 8.405 0.445 RESID 97 (S): N 118.600 118.600 118.594 0.006 RESID 97 (S): HA 4.430 4.430 4.626 -0.196 RESID 97 (S): C 174.200 174.200 174.465 -0.265 RESID 97 (S): CA 58.500 58.500 57.775 0.725 RESID 97 (S): CB 63.800 63.800 65.317 -1.518 RESID 97 (S): H 8.650 8.650 7.919 0.731 RESID 98 (D): N 123.200 123.200 124.455 -1.255 RESID 98 (D): HA 4.670 4.670 4.563 0.107 RESID 98 (D): C 175.500 175.500 177.045 -1.545 RESID 98 (D): CA 54.400 54.400 54.509 -0.109 RESID 98 (D): CB 41.400 41.400 41.151 0.249 RESID 98 (D): H 8.500 8.500 8.829 -0.329 N HA C CA CB H RESID 10 (H): ----- 0.015 1.000 1.265 1.011 ----- RESID 11 (M): 2.681 0.412 0.270 -2.000 0.594 -0.138 RESID 12 (K): 2.261 -0.360 1.285 1.079 -1.322 0.069 RESID 13 (R): -0.563 -0.035 -0.094 -1.177 0.415 -0.353 RESID 14 (S): 3.350 0.660 -0.123 -2.501 2.044 -0.197 RESID 15 (G): 2.345 ----- 0.227 -0.595 ----- 0.214 RESID 16 (R): -1.283 -0.273 -1.909 1.577 1.500 0.013 RESID 17 (E): -0.429 -0.963 0.589 -0.789 0.736 -0.541 RESID 18 (I): -0.685 0.210 -0.708 0.247 1.536 0.194 RESID 19 (T): -1.428 0.131 -0.316 -0.698 0.724 0.079 RESID 20 (W): -2.339 0.001 -0.574 -0.496 -0.304 0.157 RESID 21 (K): -2.759 -0.141 -0.211 0.569 0.718 0.127 RESID 22 (D): 0.164 -0.116 0.042 -0.356 0.499 -0.199 RESID 23 (F): -1.105 -0.138 0.482 -0.638 -1.188 0.329 RESID 24 (V): 1.932 -0.230 0.348 0.142 1.075 0.698 RESID 25 (N): -0.685 -0.163 -0.052 0.001 0.440 0.354 RESID 26 (N): -2.325 0.031 -0.962 -1.034 -0.278 0.587 RESID 27 (Y): -3.517 0.178 -0.152 -1.502 0.334 -0.637 RESID 28 (L): 1.945 0.074 0.799 0.988 -0.146 0.473 RESID 29 (S): -5.201 0.007 -1.751 -0.717 0.303 -0.198 RESID 30 (K): -2.784 0.089 0.707 -0.305 0.733 -0.601 RESID 31 (G): -0.867 ----- 0.059 1.173 ----- -0.088 RESID 32 (V): -5.668 0.389 -1.018 -2.343 0.141 -0.433 RESID 33 (V): 2.501 -0.111 -0.980 1.393 -0.246 0.736 RESID 34 (D): 2.871 0.175 -0.362 -1.446 0.701 0.353 RESID 35 (R): -1.434 -0.112 -0.704 -0.019 0.221 -0.103 RESID 36 (L): -1.722 0.271 -0.841 -0.971 0.267 -0.471 RESID 37 (E): -4.365 0.220 -1.286 -1.650 1.154 -0.315 RESID 38 (V): -1.636 -0.022 0.007 0.622 0.604 0.684 RESID 39 (V): 1.606 0.567 -0.027 -1.107 0.150 1.346 RESID 40 (N): -1.365 0.170 -1.110 -0.280 0.102 0.439 RESID 41 (K): -0.417 -0.483 -1.058 -0.007 -0.049 1.535 RESID 42 (R): 0.452 0.268 -1.522 0.868 2.684 0.395 RESID 43 (F): 1.642 0.483 -1.350 -0.952 0.481 0.431 RESID 44 (V): 2.628 0.516 0.167 -1.384 -0.316 0.804 RESID 45 (R): -1.824 0.252 1.311 1.374 -0.405 0.684 RESID 46 (V): -0.946 -0.103 -1.131 0.373 1.387 0.119 RESID 47 (T): -3.248 0.096 0.711 -0.503 0.071 -0.397 RESID 48 (F): -0.179 0.486 -0.757 -1.281 0.870 -0.218 RESID 49 (T): 0.528 -0.438 ----- 0.936 -0.830 0.116 RESID 50 (P): ----- -0.046 0.160 0.795 0.037 ----- RESID 51 (G): -1.736 ----- -0.121 0.043 ----- 0.165 RESID 52 (K): -1.959 0.031 -0.776 -0.281 0.010 -0.051 RESID 53 (T): -3.776 -0.360 ----- -0.274 0.520 -0.031 RESID 54 (P): ----- 0.134 -0.347 0.345 0.162 ----- RESID 55 (V): -4.622 0.340 -0.472 -1.351 0.150 -0.188 RESID 56 (D): 2.586 0.075 0.046 -1.043 -0.382 0.003 RESID 57 (G): 0.374 ----- 0.031 1.313 ----- 0.299 RESID 58 (Q): -1.481 0.261 0.587 0.686 1.960 0.058 RESID 59 (Y): -3.852 0.135 1.699 -1.526 -0.352 -0.061 RESID 60 (V): 2.319 0.036 -0.297 0.251 -0.994 -0.452 RESID 61 (W): 3.070 1.013 -0.457 -1.278 1.222 -0.310 RESID 62 (F): -3.265 0.084 1.118 -0.837 0.818 0.181 RESID 63 (N): 1.612 0.259 0.652 0.805 0.985 0.662 RESID 64 (I): -6.005 0.120 -0.166 0.010 2.206 -0.439 RESID 65 (G): -1.717 ----- -0.511 0.231 ----- -0.070 RESID 66 (S): -1.930 0.083 1.010 -0.702 -1.647 -0.179 RESID 67 (V): 1.477 0.059 -0.385 0.906 -0.228 0.341 RESID 68 (D): 0.101 -0.061 0.332 -0.556 0.864 -0.250 RESID 69 (T): -1.858 -0.152 -0.723 -0.043 0.477 -0.404 RESID 70 (F): 0.328 0.469 -0.347 -0.650 0.242 -0.493 RESID 71 (E): 0.079 -0.137 1.053 1.089 -0.007 0.610 RESID 72 (R): 0.199 0.149 0.638 0.724 0.513 0.206 RESID 73 (N): 1.400 0.012 0.149 -0.455 -1.232 0.686 RESID 74 (L): 0.034 0.021 1.051 -0.355 0.119 0.336 RESID 75 (E): 2.424 0.211 -0.288 0.061 -0.174 0.179 RESID 76 (T): -1.392 0.017 0.200 -0.395 0.015 0.696 RESID 77 (L): 0.108 0.300 0.727 -0.859 0.226 0.177 RESID 78 (Q): -1.993 0.022 -1.017 2.014 0.837 -0.221 RESID 79 (Q): 1.085 0.064 1.197 0.777 0.067 0.097 RESID 80 (E): 1.772 -0.084 0.351 0.729 0.149 0.381 RESID 81 (L): -0.457 0.056 -0.745 -0.542 0.429 0.105 RESID 82 (G): 2.568 ----- -0.168 1.023 ----- 0.158 RESID 83 (I): -1.816 0.139 -0.001 -1.680 0.813 0.412 RESID 84 (E): 0.118 -0.070 0.733 0.813 -1.062 0.828 RESID 85 (G): -0.679 ----- 1.971 0.973 ----- 0.347 RESID 86 (E): -0.290 0.067 -1.070 -0.332 -0.600 0.522 RESID 87 (N): 0.166 0.170 -0.485 -0.554 0.499 0.338 RESID 88 (R): -1.263 -0.155 0.506 -0.123 -0.006 0.002 RESID 89 (V): -2.857 -0.149 ----- 0.739 2.046 0.302 RESID 90 (P): ----- -0.053 -0.760 0.620 0.050 ----- RESID 91 (V): 0.430 0.245 0.228 -0.215 1.477 -0.181 RESID 92 (V): -3.999 0.335 -1.438 -1.390 2.765 0.262 RESID 93 (Y): -2.991 0.605 -0.173 -1.283 1.857 0.308 RESID 94 (I): -2.062 0.374 -1.103 -1.835 2.313 1.228 RESID 95 (A): -0.783 0.513 0.647 -0.710 1.068 0.005 RESID 96 (E): -2.962 0.328 0.714 -0.827 4.089 0.445 RESID 97 (S): 0.006 -0.196 -0.265 0.725 -1.518 0.731 RESID 98 (D): -1.255 0.107 -1.545 -0.109 0.249 -0.329 DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 85 Average Difference: 0.666 +/- 2.172 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 82 Average Difference: -0.090 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 86 Average Difference: 0.103 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 90 Average Difference: 0.196 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 82 Average Difference: -0.457 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 85 Average Difference: -0.158 +/- 0.434 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 45.373 -1.873 RESID 10 (H): HA 4.590 4.590 4.471 0.119 RESID 10 (H): C 175.500 175.500 176.362 -0.862 RESID 10 (H): CA 56.500 56.500 57.417 -0.917 RESID 10 (H): CB 30.200 30.200 30.130 0.070 RESID 11 (M): N 120.900 120.900 116.394 4.506 RESID 11 (M): HA 4.290 4.290 4.131 0.159 RESID 11 (M): C 176.300 176.300 174.706 1.594 RESID 11 (M): CA 55.900 55.900 56.632 -0.731 RESID 11 (M): CB 32.700 32.700 31.888 0.812 RESID 11 (M): H 8.210 8.210 8.485 -0.275 RESID 12 (K): N 122.100 122.100 116.889 5.211 RESID 12 (K): HA 4.130 4.130 3.990 0.140 RESID 12 (K): C 176.700 176.700 177.023 -0.323 RESID 12 (K): CA 56.800 56.800 57.340 -0.540 RESID 12 (K): CB 32.800 32.800 29.739 3.061 RESID 12 (K): H 8.300 8.300 8.402 -0.102 RESID 13 (R): N 121.500 121.500 121.078 0.422 RESID 13 (R): HA 4.270 4.270 4.326 -0.056 RESID 13 (R): C 176.200 176.200 175.551 0.649 RESID 13 (R): CA 56.200 56.200 55.151 1.049 RESID 13 (R): CB 30.800 30.800 29.157 1.643 RESID 13 (R): H 8.160 8.160 8.612 -0.452 RESID 14 (S): N 116.700 116.700 116.724 -0.024 RESID 14 (S): HA 4.530 4.530 4.013 0.517 RESID 14 (S): C 173.600 173.600 175.094 -1.494 RESID 14 (S): CA 58.300 58.300 58.934 -0.634 RESID 14 (S): CB 64.100 64.100 62.721 1.379 RESID 14 (S): H 8.160 8.160 7.558 0.602 RESID 15 (G): N 109.300 109.300 114.851 -5.551 RESID 15 (G): C 173.000 173.000 173.506 -0.506 RESID 15 (G): CA 44.700 44.700 45.087 -0.387 RESID 15 (G): H 8.100 8.100 7.269 0.831 RESID 16 (R): N 122.300 122.300 122.401 -0.101 RESID 16 (R): HA 4.530 4.530 4.458 0.072 RESID 16 (R): C 173.200 173.200 175.473 -2.273 RESID 16 (R): CA 55.300 55.300 55.433 -0.133 RESID 16 (R): CB 32.900 32.900 32.083 0.817 RESID 16 (R): H 8.460 8.460 7.680 0.780 RESID 17 (E): N 126.800 126.800 128.255 -1.455 RESID 17 (E): HA 3.220 3.220 3.774 -0.554 RESID 17 (E): C 177.000 177.000 176.373 0.627 RESID 17 (E): CA 55.000 55.000 56.150 -1.150 RESID 17 (E): CB 30.100 30.100 29.375 0.725 RESID 17 (E): H 8.190 8.190 8.693 -0.503 RESID 18 (I): N 122.600 122.600 123.246 -0.646 RESID 18 (I): HA 4.960 4.960 4.603 0.357 RESID 18 (I): C 174.600 174.600 175.001 -0.401 RESID 18 (I): CA 59.200 59.200 59.333 -0.133 RESID 18 (I): CB 41.900 41.900 40.752 1.148 RESID 18 (I): H 8.870 8.870 8.540 0.330 RESID 19 (T): N 108.700 108.700 110.023 -1.323 RESID 19 (T): HA 4.760 4.760 4.766 -0.006 RESID 19 (T): C 175.400 175.400 175.468 -0.068 RESID 19 (T): CA 59.800 59.800 59.645 0.155 RESID 19 (T): CB 72.100 72.100 72.295 -0.195 RESID 19 (T): H 8.140 8.140 8.493 -0.353 RESID 20 (W): N 121.900 121.900 123.524 -1.624 RESID 20 (W): HA 3.900 3.900 3.799 0.101 RESID 20 (W): C 176.600 176.600 177.119 -0.519 RESID 20 (W): CA 60.000 60.000 60.887 -0.887 RESID 20 (W): CB 29.300 29.300 29.681 -0.381 RESID 20 (W): H 9.060 9.060 9.027 0.033 RESID 21 (K): N 116.900 116.900 116.311 0.589 RESID 21 (K): HA 3.660 3.660 3.796 -0.136 RESID 21 (K): C 178.200 178.200 177.910 0.290 RESID 21 (K): CA 59.700 59.700 59.186 0.514 RESID 21 (K): CB 32.200 32.200 31.401 0.799 RESID 21 (K): H 8.320 8.320 8.416 -0.096 RESID 22 (D): N 119.000 119.000 120.859 -1.859 RESID 22 (D): HA 4.270 4.270 4.286 -0.016 RESID 22 (D): C 178.500 178.500 178.532 -0.032 RESID 22 (D): CA 57.000 57.000 56.731 0.269 RESID 22 (D): CB 41.300 41.300 40.446 0.854 RESID 22 (D): H 7.670 7.670 7.700 -0.030 RESID 23 (F): N 120.000 120.000 121.963 -1.963 RESID 23 (F): HA 4.250 4.250 4.328 -0.078 RESID 23 (F): C 177.500 177.500 176.894 0.606 RESID 23 (F): CA 60.800 60.800 60.842 -0.042 RESID 23 (F): CB 37.600 37.600 38.865 -1.265 RESID 23 (F): H 8.430 8.430 7.855 0.575 RESID 24 (V): N 120.700 120.700 118.799 1.901 RESID 24 (V): HA 2.730 2.730 2.833 -0.103 RESID 24 (V): C 178.200 178.200 177.987 0.213 RESID 24 (V): CA 66.900 66.900 66.263 0.637 RESID 24 (V): CB 32.100 32.100 30.431 1.669 RESID 24 (V): H 8.250 8.250 7.952 0.298 RESID 25 (N): N 116.700 116.700 118.252 -1.552 RESID 25 (N): HA 4.200 4.200 4.268 -0.068 RESID 25 (N): C 176.200 176.200 177.880 -1.680 RESID 25 (N): CA 56.000 56.000 56.319 -0.319 RESID 25 (N): CB 38.700 38.700 37.835 0.865 RESID 25 (N): H 8.260 8.260 8.115 0.145 RESID 26 (N): N 112.300 112.300 117.486 -5.186 RESID 26 (N): HA 4.600 4.600 4.400 0.200 RESID 26 (N): C 174.500 174.500 176.278 -1.778 RESID 26 (N): CA 53.600 53.600 55.437 -1.837 RESID 26 (N): CB 38.800 38.800 38.926 -0.126 RESID 26 (N): H 8.490 8.490 7.586 0.904 RESID 27 (Y): N 113.700 113.700 116.190 -2.490 RESID 27 (Y): HA 4.830 4.830 4.709 0.121 RESID 27 (Y): C 176.500 176.500 176.790 -0.290 RESID 27 (Y): CA 58.200 58.200 58.370 -0.170 RESID 27 (Y): CB 39.300 39.300 39.145 0.155 RESID 27 (Y): H 7.000 7.000 7.564 -0.564 RESID 28 (L): N 122.700 122.700 121.377 1.323 RESID 28 (L): HA 3.830 3.830 3.807 0.023 RESID 28 (L): C 179.700 179.700 179.060 0.640 RESID 28 (L): CA 58.300 58.300 57.780 0.520 RESID 28 (L): CB 41.400 41.400 41.113 0.287 RESID 28 (L): H 8.180 8.180 8.031 0.149 RESID 29 (S): N 109.300 109.300 115.240 -5.940 RESID 29 (S): HA 4.120 4.120 4.172 -0.052 RESID 29 (S): C 174.000 174.000 175.495 -1.495 RESID 29 (S): CA 60.300 60.300 60.927 -0.627 RESID 29 (S): CB 63.100 63.100 62.737 0.363 RESID 29 (S): H 7.940 7.940 8.015 -0.075 RESID 30 (K): N 117.200 117.200 118.322 -1.122 RESID 30 (K): HA 4.460 4.460 4.423 0.037 RESID 30 (K): C 177.200 177.200 176.248 0.952 RESID 30 (K): CA 54.800 54.800 54.923 -0.124 RESID 30 (K): CB 33.000 33.000 32.855 0.145 RESID 30 (K): H 6.680 6.680 7.155 -0.475 RESID 31 (G): N 107.100 107.100 108.648 -1.548 RESID 31 (G): C 175.700 175.700 175.510 0.190 RESID 31 (G): CA 47.400 47.400 46.244 1.156 RESID 31 (G): H 7.660 7.660 7.692 -0.032 RESID 32 (V): N 107.300 107.300 111.980 -4.680 RESID 32 (V): HA 4.630 4.630 4.232 0.398 RESID 32 (V): C 174.800 174.800 175.597 -0.797 RESID 32 (V): CA 60.800 60.800 62.868 -2.068 RESID 32 (V): CB 32.100 32.100 31.992 0.108 RESID 32 (V): H 6.910 6.910 7.593 -0.683 RESID 33 (V): N 122.000 122.000 119.830 2.170 RESID 33 (V): HA 4.000 4.000 4.399 -0.399 RESID 33 (V): C 174.500 174.500 175.469 -0.969 RESID 33 (V): CA 63.300 63.300 61.606 1.694 RESID 33 (V): CB 32.100 32.100 32.189 -0.089 RESID 33 (V): H 8.180 8.180 7.529 0.651 RESID 34 (D): N 128.200 128.200 126.564 1.636 RESID 34 (D): HA 4.760 4.760 4.542 0.218 RESID 34 (D): C 175.400 175.400 175.700 -0.300 RESID 34 (D): CA 55.300 55.300 56.738 -1.438 RESID 34 (D): CB 43.600 43.600 42.487 1.113 RESID 34 (D): H 9.150 9.150 8.819 0.331 RESID 35 (R): N 112.200 112.200 112.608 -0.408 RESID 35 (R): HA 4.620 4.620 4.862 -0.242 RESID 35 (R): C 172.900 172.900 173.841 -0.941 RESID 35 (R): CA 55.300 55.300 54.690 0.610 RESID 35 (R): CB 33.100 33.100 33.061 0.039 RESID 35 (R): H 7.440 7.440 7.485 -0.045 RESID 36 (L): N 120.400 120.400 122.336 -1.936 RESID 36 (L): HA 5.020 5.020 5.057 -0.037 RESID 36 (L): C 174.800 174.800 175.842 -1.042 RESID 36 (L): CA 53.000 53.000 53.631 -0.631 RESID 36 (L): CB 43.900 43.900 43.880 0.020 RESID 36 (L): H 8.410 8.410 8.873 -0.463 RESID 37 (E): N 120.800 120.800 125.480 -4.680 RESID 37 (E): HA 4.930 4.930 4.669 0.261 RESID 37 (E): C 174.400 174.400 175.945 -1.545 RESID 37 (E): CA 53.300 53.300 55.156 -1.856 RESID 37 (E): CB 31.700 31.700 29.851 1.849 RESID 37 (E): H 8.470 8.470 8.732 -0.262 RESID 38 (V): N 125.600 125.600 127.372 -1.772 RESID 38 (V): HA 4.010 4.010 3.893 0.117 RESID 38 (V): C 175.500 175.500 175.018 0.482 RESID 38 (V): CA 61.400 61.400 61.468 -0.068 RESID 38 (V): CB 30.800 30.800 30.115 0.685 RESID 38 (V): H 9.130 9.130 8.297 0.833 RESID 39 (V): N 131.700 131.700 128.890 2.810 RESID 39 (V): HA 4.180 4.180 4.268 -0.088 RESID 39 (V): C 175.600 175.600 176.114 -0.514 RESID 39 (V): CA 61.700 61.700 60.829 0.871 RESID 39 (V): CB 30.800 30.800 30.474 0.326 RESID 39 (V): H 9.040 9.040 7.788 1.252 RESID 40 (N): N 125.000 125.000 125.435 -0.435 RESID 40 (N): HA 4.460 4.460 4.239 0.221 RESID 40 (N): C 173.300 173.300 174.583 -1.283 RESID 40 (N): CA 54.100 54.100 54.735 -0.635 RESID 40 (N): CB 37.000 37.000 37.306 -0.306 RESID 40 (N): H 9.060 9.060 9.307 -0.247 RESID 41 (K): N 109.900 109.900 110.339 -0.439 RESID 41 (K): HA 3.240 3.240 3.772 -0.532 RESID 41 (K): C 175.000 175.000 175.835 -0.835 RESID 41 (K): CA 58.300 58.300 58.061 0.239 RESID 41 (K): CB 30.600 30.600 30.167 0.433 RESID 41 (K): H 9.250 9.250 8.475 0.775 RESID 42 (R): N 115.800 115.800 114.932 0.868 RESID 42 (R): HA 4.710 4.710 4.550 0.160 RESID 42 (R): C 174.900 174.900 175.687 -0.787 RESID 42 (R): CA 57.200 57.200 57.273 -0.073 RESID 42 (R): CB 34.200 34.200 32.842 1.358 RESID 42 (R): H 8.110 8.110 7.372 0.738 RESID 43 (F): N 115.100 115.100 114.660 0.440 RESID 43 (F): HA 5.160 5.160 4.983 0.177 RESID 43 (F): C 171.200 171.200 172.563 -1.363 RESID 43 (F): CA 55.700 55.700 56.247 -0.547 RESID 43 (F): CB 41.100 41.100 41.367 -0.268 RESID 43 (F): H 7.610 7.610 7.339 0.271 RESID 44 (V): N 121.200 121.200 119.127 2.073 RESID 44 (V): HA 4.590 4.590 4.389 0.201 RESID 44 (V): C 174.600 174.600 175.020 -0.420 RESID 44 (V): CA 59.800 59.800 60.460 -0.660 RESID 44 (V): CB 32.900 32.900 34.269 -1.369 RESID 44 (V): H 9.030 9.030 8.555 0.475 RESID 45 (R): N 125.000 125.000 126.646 -1.646 RESID 45 (R): HA 4.960 4.960 4.832 0.128 RESID 45 (R): C 175.400 175.400 175.387 0.013 RESID 45 (R): CA 55.000 55.000 54.769 0.231 RESID 45 (R): CB 33.200 33.200 31.444 1.756 RESID 45 (R): H 9.320 9.320 8.640 0.680 RESID 46 (V): N 127.200 127.200 127.476 -0.276 RESID 46 (V): HA 4.110 4.110 4.040 0.070 RESID 46 (V): C 174.700 174.700 175.052 -0.352 RESID 46 (V): CA 62.200 62.200 62.441 -0.241 RESID 46 (V): CB 33.100 33.100 31.569 1.531 RESID 46 (V): H 8.770 8.770 8.395 0.375 RESID 47 (T): N 120.800 120.800 124.979 -4.179 RESID 47 (T): HA 4.700 4.700 4.402 0.298 RESID 47 (T): C 174.500 174.500 173.863 0.637 RESID 47 (T): CA 61.300 61.300 62.330 -1.030 RESID 47 (T): CB 69.800 69.800 69.479 0.321 RESID 47 (T): H 8.110 8.110 8.310 -0.200 RESID 48 (F): N 125.700 125.700 125.617 0.083 RESID 48 (F): HA 5.350 5.350 4.851 0.499 RESID 48 (F): C 176.000 176.000 177.159 -1.159 RESID 48 (F): CA 57.300 57.300 57.111 0.189 RESID 48 (F): CB 41.400 41.400 39.848 1.552 RESID 48 (F): H 9.000 9.000 8.635 0.365 RESID 49 (T): N 118.900 118.900 118.180 0.720 RESID 49 (T): HA 4.330 4.330 4.599 -0.269 RESID 49 (T): CA 61.200 61.200 60.523 0.677 RESID 49 (T): CB 69.400 69.400 70.110 -0.710 RESID 49 (T): H 8.620 8.620 8.593 0.027 RESID 50 (P): HA 4.360 4.360 4.326 0.034 RESID 50 (P): C 177.700 177.700 177.493 0.207 RESID 50 (P): CA 64.500 64.500 65.045 -0.545 RESID 50 (P): CB 31.800 31.800 31.924 -0.124 RESID 51 (G): N 111.300 111.300 104.955 6.345 RESID 51 (G): C 175.200 175.200 175.714 -0.514 RESID 51 (G): CA 45.400 45.400 45.774 -0.374 RESID 51 (G): H 8.880 8.880 8.486 0.394 RESID 52 (K): N 118.900 118.900 121.387 -2.487 RESID 52 (K): HA 4.570 4.570 4.214 0.356 RESID 52 (K): C 175.800 175.800 177.088 -1.288 RESID 52 (K): CA 54.800 54.800 57.479 -2.679 RESID 52 (K): CB 32.600 32.600 33.304 -0.705 RESID 52 (K): H 8.110 8.110 7.487 0.623 RESID 53 (T): N 114.700 114.700 118.638 -3.938 RESID 53 (T): HA 4.180 4.180 4.444 -0.264 RESID 53 (T): CA 60.400 60.400 62.322 -1.921 RESID 53 (T): CB 69.100 69.100 68.767 0.333 RESID 53 (T): H 7.700 7.700 7.772 -0.072 RESID 54 (P): HA 4.410 4.410 4.729 -0.319 RESID 54 (P): C 177.500 177.500 178.052 -0.552 RESID 54 (P): CA 63.200 63.200 61.899 1.301 RESID 54 (P): CB 32.300 32.300 32.428 -0.128 RESID 55 (V): N 119.300 119.300 114.638 4.662 RESID 55 (V): HA 4.000 4.000 3.872 0.128 RESID 55 (V): C 176.000 176.000 176.300 -0.300 RESID 55 (V): CA 63.300 63.300 64.364 -1.064 RESID 55 (V): CB 32.400 32.400 31.160 1.240 RESID 55 (V): H 8.190 8.190 8.308 -0.118 RESID 56 (D): N 120.300 120.300 120.570 -0.270 RESID 56 (D): HA 4.570 4.570 4.396 0.174 RESID 56 (D): C 177.000 177.000 176.854 0.146 RESID 56 (D): CA 54.300 54.300 55.362 -1.062 RESID 56 (D): CB 40.700 40.700 40.556 0.144 RESID 56 (D): H 8.170 8.170 8.072 0.098 RESID 57 (G): N 108.300 108.300 108.998 -0.698 RESID 57 (G): C 173.700 173.700 173.915 -0.215 RESID 57 (G): CA 45.800 45.800 45.524 0.276 RESID 57 (G): H 8.110 8.110 7.697 0.413 RESID 58 (Q): N 118.900 118.900 123.130 -4.230 RESID 58 (Q): HA 4.500 4.500 4.643 -0.143 RESID 58 (Q): C 175.700 175.700 174.571 1.129 RESID 58 (Q): CA 56.200 56.200 54.852 1.347 RESID 58 (Q): CB 30.200 30.200 29.796 0.404 RESID 58 (Q): H 8.070 8.070 8.390 -0.320 RESID 59 (Y): N 118.800 118.800 122.453 -3.653 RESID 59 (Y): HA 5.130 5.130 5.081 0.049 RESID 59 (Y): C 177.500 177.500 173.479 4.021 RESID 59 (Y): CA 56.700 56.700 55.102 1.598 RESID 59 (Y): CB 39.300 39.300 40.526 -1.226 RESID 59 (Y): H 8.110 8.110 8.142 -0.032 RESID 60 (V): N 115.600 115.600 114.123 1.477 RESID 60 (V): HA 5.500 5.500 4.976 0.524 RESID 60 (V): C 174.700 174.700 174.669 0.031 RESID 60 (V): CA 60.000 60.000 60.077 -0.077 RESID 60 (V): CB 35.000 35.000 36.013 -1.013 RESID 60 (V): H 8.250 8.250 7.976 0.274 RESID 61 (W): N 120.800 120.800 117.130 3.670 RESID 61 (W): HA 5.920 5.920 5.400 0.520 RESID 61 (W): C 172.700 172.700 173.623 -0.923 RESID 61 (W): CA 55.000 55.000 55.886 -0.886 RESID 61 (W): CB 32.900 32.900 32.362 0.538 RESID 61 (W): H 8.500 8.500 8.433 0.067 RESID 62 (F): N 112.100 112.100 114.857 -2.757 RESID 62 (F): HA 5.040 5.040 4.995 0.045 RESID 62 (F): C 174.800 174.800 173.779 1.021 RESID 62 (F): CA 55.400 55.400 55.982 -0.582 RESID 62 (F): CB 41.900 41.900 41.714 0.186 RESID 62 (F): H 8.700 8.700 8.825 -0.125 RESID 63 (N): N 120.800 120.800 119.335 1.465 RESID 63 (N): HA 5.160 5.160 4.907 0.253 RESID 63 (N): C 175.800 175.800 175.097 0.703 RESID 63 (N): CA 54.100 54.100 52.484 1.616 RESID 63 (N): CB 40.600 40.600 39.366 1.234 RESID 63 (N): H 9.340 9.340 8.614 0.726 RESID 64 (I): N 113.400 113.400 116.254 -2.854 RESID 64 (I): HA 4.650 4.650 4.673 -0.023 RESID 64 (I): C 175.300 175.300 175.247 0.053 RESID 64 (I): CA 60.100 60.100 59.658 0.442 RESID 64 (I): CB 42.100 42.100 40.676 1.424 RESID 64 (I): H 7.820 7.820 7.878 -0.058 RESID 65 (G): N 110.700 110.700 111.878 -1.178 RESID 65 (G): C 174.300 174.300 175.087 -0.787 RESID 65 (G): CA 45.800 45.800 45.833 -0.033 RESID 65 (G): H 8.570 8.570 8.659 -0.089 RESID 66 (S): N 113.800 113.800 116.753 -2.953 RESID 66 (S): HA 4.730 4.730 4.739 -0.009 RESID 66 (S): C 175.500 175.500 174.620 0.880 RESID 66 (S): CA 56.800 56.800 57.186 -0.386 RESID 66 (S): CB 64.500 64.500 66.071 -1.571 RESID 66 (S): H 7.680 7.680 7.976 -0.296 RESID 67 (V): N 127.000 127.000 126.949 0.051 RESID 67 (V): HA 3.820 3.820 3.795 0.025 RESID 67 (V): C 176.700 176.700 177.542 -0.842 RESID 67 (V): CA 66.600 66.600 66.133 0.467 RESID 67 (V): CB 31.700 31.700 31.666 0.034 RESID 67 (V): H 9.150 9.150 8.936 0.214 RESID 68 (D): N 118.800 118.800 117.849 0.951 RESID 68 (D): HA 4.450 4.450 4.730 -0.280 RESID 68 (D): C 178.700 178.700 178.164 0.536 RESID 68 (D): CA 57.300 57.300 57.447 -0.147 RESID 68 (D): CB 40.700 40.700 40.476 0.224 RESID 68 (D): H 8.320 8.320 8.676 -0.356 RESID 69 (T): N 114.500 114.500 115.520 -1.020 RESID 69 (T): HA 3.910 3.910 4.054 -0.144 RESID 69 (T): C 175.500 175.500 176.229 -0.729 RESID 69 (T): CA 65.600 65.600 65.897 -0.297 RESID 69 (T): CB 68.900 68.900 68.334 0.566 RESID 69 (T): H 7.710 7.710 7.947 -0.237 RESID 70 (F): N 122.800 122.800 122.551 0.249 RESID 70 (F): HA 4.320 4.320 3.839 0.481 RESID 70 (F): C 176.000 176.000 176.650 -0.650 RESID 70 (F): CA 60.500 60.500 61.312 -0.812 RESID 70 (F): CB 39.100 39.100 38.980 0.120 RESID 70 (F): H 7.680 7.680 8.542 -0.862 RESID 71 (E): N 118.400 118.400 117.787 0.613 RESID 71 (E): HA 3.370 3.370 3.634 -0.264 RESID 71 (E): C 179.900 179.900 178.804 1.096 RESID 71 (E): CA 60.200 60.200 59.346 0.854 RESID 71 (E): CB 29.200 29.200 29.188 0.012 RESID 71 (E): H 8.660 8.660 8.371 0.289 RESID 72 (R): N 119.500 119.500 119.402 0.098 RESID 72 (R): HA 4.160 4.160 3.984 0.176 RESID 72 (R): C 179.200 179.200 178.582 0.618 RESID 72 (R): CA 59.100 59.100 59.695 -0.595 RESID 72 (R): CB 30.100 30.100 30.205 -0.105 RESID 72 (R): H 7.960 7.960 7.765 0.195 RESID 73 (N): N 119.900 119.900 118.621 1.279 RESID 73 (N): HA 4.510 4.510 4.490 0.020 RESID 73 (N): C 178.100 178.100 177.417 0.683 RESID 73 (N): CA 55.500 55.500 55.979 -0.479 RESID 73 (N): CB 37.400 37.400 38.072 -0.672 RESID 73 (N): H 8.610 8.610 8.215 0.395 RESID 74 (L): N 121.900 121.900 122.099 -0.199 RESID 74 (L): HA 4.250 4.250 4.258 -0.008 RESID 74 (L): C 179.100 179.100 178.645 0.455 RESID 74 (L): CA 58.300 58.300 58.627 -0.327 RESID 74 (L): CB 41.800 41.800 41.764 0.036 RESID 74 (L): H 8.720 8.720 8.340 0.380 RESID 75 (E): N 120.700 120.700 117.330 3.370 RESID 75 (E): HA 4.110 4.110 3.997 0.113 RESID 75 (E): C 178.900 178.900 179.365 -0.465 RESID 75 (E): CA 59.900 59.900 59.480 0.420 RESID 75 (E): CB 29.300 29.300 28.997 0.303 RESID 75 (E): H 8.070 8.070 8.145 -0.075 RESID 76 (T): N 115.700 115.700 117.036 -1.336 RESID 76 (T): HA 4.000 4.000 4.060 -0.060 RESID 76 (T): C 176.600 176.600 176.829 -0.229 RESID 76 (T): CA 66.500 66.500 66.177 0.323 RESID 76 (T): CB 69.000 69.000 68.737 0.263 RESID 76 (T): H 8.400 8.400 7.663 0.737 RESID 77 (L): N 122.200 122.200 123.203 -1.003 RESID 77 (L): HA 4.260 4.260 4.204 0.056 RESID 77 (L): C 179.200 179.200 178.852 0.348 RESID 77 (L): CA 57.300 57.300 58.124 -0.824 RESID 77 (L): CB 41.900 41.900 41.562 0.338 RESID 77 (L): H 8.330 8.330 8.405 -0.075 RESID 78 (Q): N 115.700 115.700 117.551 -1.851 RESID 78 (Q): HA 3.880 3.880 3.859 0.021 RESID 78 (Q): C 177.600 177.600 178.632 -1.032 RESID 78 (Q): CA 61.300 61.300 59.252 2.048 RESID 78 (Q): CB 29.400 29.400 28.570 0.830 RESID 78 (Q): H 8.200 8.200 8.294 -0.094 RESID 79 (Q): N 118.400 118.400 117.874 0.526 RESID 79 (Q): HA 4.140 4.140 4.006 0.134 RESID 79 (Q): C 180.000 180.000 178.767 1.233 RESID 79 (Q): CA 59.200 59.200 58.789 0.411 RESID 79 (Q): CB 28.200 28.200 28.729 -0.529 RESID 79 (Q): H 7.980 7.980 7.975 0.005 RESID 80 (E): N 121.700 121.700 119.696 2.004 RESID 80 (E): HA 4.050 4.050 4.118 -0.068 RESID 80 (E): C 178.800 178.800 178.572 0.228 RESID 80 (E): CA 59.300 59.300 58.524 0.776 RESID 80 (E): CB 29.600 29.600 29.705 -0.105 RESID 80 (E): H 8.400 8.400 7.885 0.515 RESID 81 (L): N 117.200 117.200 118.096 -0.896 RESID 81 (L): HA 4.300 4.300 4.175 0.125 RESID 81 (L): C 177.400 177.400 178.263 -0.863 RESID 81 (L): CA 55.100 55.100 55.991 -0.891 RESID 81 (L): CB 42.800 42.800 42.429 0.371 RESID 81 (L): H 8.120 8.120 8.148 -0.028 RESID 82 (G): N 108.900 108.900 106.187 2.713 RESID 82 (G): C 174.600 174.600 174.733 -0.133 RESID 82 (G): CA 46.300 46.300 44.998 1.302 RESID 82 (G): H 7.840 7.840 7.618 0.222 RESID 83 (I): N 121.900 121.900 124.724 -2.824 RESID 83 (I): HA 4.000 4.000 3.982 0.018 RESID 83 (I): C 175.300 175.300 174.440 0.860 RESID 83 (I): CA 61.500 61.500 62.597 -1.097 RESID 83 (I): CB 37.800 37.800 37.980 -0.180 RESID 83 (I): H 8.250 8.250 7.757 0.493 RESID 84 (E): N 126.600 126.600 123.408 3.192 RESID 84 (E): HA 4.500 4.500 4.494 0.006 RESID 84 (E): C 177.400 177.400 176.013 1.387 RESID 84 (E): CA 55.300 55.300 55.317 -0.017 RESID 84 (E): CB 32.600 32.600 32.438 0.162 RESID 84 (E): H 8.760 8.760 8.041 0.719 RESID 85 (G): N 109.400 109.400 111.726 -2.326 RESID 85 (G): C 176.600 176.600 175.532 1.068 RESID 85 (G): CA 47.400 47.400 47.067 0.333 RESID 85 (G): H 8.870 8.870 8.946 -0.076 RESID 86 (E): N 123.900 123.900 123.543 0.357 RESID 86 (E): HA 4.250 4.250 4.203 0.047 RESID 86 (E): C 176.200 176.200 176.780 -0.580 RESID 86 (E): CA 57.800 57.800 57.876 -0.076 RESID 86 (E): CB 29.100 29.100 29.768 -0.668 RESID 86 (E): H 9.240 9.240 8.724 0.516 RESID 87 (N): N 115.900 115.900 115.627 0.273 RESID 87 (N): HA 4.830 4.830 4.649 0.181 RESID 87 (N): C 174.600 174.600 175.137 -0.537 RESID 87 (N): CA 53.200 53.200 53.654 -0.454 RESID 87 (N): CB 39.400 39.400 39.523 -0.123 RESID 87 (N): H 8.050 8.050 7.807 0.243 RESID 88 (R): N 119.300 119.300 121.548 -2.248 RESID 88 (R): HA 4.050 4.050 4.219 -0.169 RESID 88 (R): C 176.600 176.600 176.365 0.235 RESID 88 (R): CA 56.600 56.600 56.823 -0.223 RESID 88 (R): CB 30.600 30.600 30.057 0.543 RESID 88 (R): H 7.230 7.230 7.184 0.046 RESID 89 (V): N 124.700 124.700 128.335 -3.635 RESID 89 (V): HA 4.290 4.290 4.197 0.093 RESID 89 (V): CA 60.000 60.000 61.008 -1.008 RESID 89 (V): CB 33.100 33.100 31.720 1.380 RESID 89 (V): H 8.780 8.780 8.406 0.374 RESID 90 (P): HA 4.510 4.510 4.491 0.019 RESID 90 (P): C 175.100 175.100 175.545 -0.445 RESID 90 (P): CA 63.100 63.100 63.234 -0.134 RESID 90 (P): CB 32.600 32.600 32.309 0.291 RESID 91 (V): N 121.600 121.600 122.787 -1.187 RESID 91 (V): HA 4.810 4.810 4.436 0.374 RESID 91 (V): C 176.100 176.100 175.736 0.364 RESID 91 (V): CA 61.300 61.300 61.723 -0.423 RESID 91 (V): CB 34.200 34.200 32.960 1.240 RESID 91 (V): H 8.030 8.030 8.261 -0.231 RESID 92 (V): N 124.800 124.800 128.995 -4.195 RESID 92 (V): HA 4.540 4.540 4.264 0.276 RESID 92 (V): C 173.600 173.600 175.029 -1.429 RESID 92 (V): CA 59.700 59.700 61.019 -1.319 RESID 92 (V): CB 34.900 34.900 32.284 2.616 RESID 92 (V): H 8.640 8.640 8.443 0.197 RESID 93 (Y): N 124.700 124.700 128.043 -3.343 RESID 93 (Y): HA 4.930 4.930 4.495 0.435 RESID 93 (Y): C 175.700 175.700 176.041 -0.341 RESID 93 (Y): CA 57.400 57.400 59.156 -1.756 RESID 93 (Y): CB 38.500 38.500 37.727 0.773 RESID 93 (Y): H 8.800 8.800 8.580 0.220 RESID 94 (I): N 123.100 123.100 125.921 -2.821 RESID 94 (I): HA 4.510 4.510 4.293 0.217 RESID 94 (I): C 173.700 173.700 174.370 -0.670 RESID 94 (I): CA 59.200 59.200 60.383 -1.183 RESID 94 (I): CB 41.500 41.500 39.903 1.597 RESID 94 (I): H 9.000 9.000 8.072 0.928 RESID 95 (A): N 128.000 128.000 130.548 -2.548 RESID 95 (A): HA 4.990 4.990 4.544 0.446 RESID 95 (A): C 177.000 177.000 176.702 0.298 RESID 95 (A): CA 50.500 50.500 50.807 -0.307 RESID 95 (A): CB 20.400 20.400 19.456 0.944 RESID 95 (A): H 8.450 8.450 8.642 -0.192 RESID 96 (E): N 122.200 122.200 125.799 -3.599 RESID 96 (E): HA 4.520 4.520 4.459 0.061 RESID 96 (E): C 176.000 176.000 175.249 0.751 RESID 96 (E): CA 55.500 55.500 55.428 0.072 RESID 96 (E): CB 32.800 32.800 29.643 3.157 RESID 96 (E): H 8.850 8.850 8.373 0.477 RESID 97 (S): N 118.600 118.600 120.297 -1.697 RESID 97 (S): HA 4.430 4.430 4.683 -0.253 RESID 97 (S): C 174.200 174.200 174.626 -0.426 RESID 97 (S): CA 58.500 58.500 57.869 0.631 RESID 97 (S): CB 63.800 63.800 64.307 -0.507 RESID 97 (S): H 8.650 8.650 8.539 0.111 RESID 98 (D): N 123.200 123.200 125.564 -2.364 RESID 98 (D): HA 4.670 4.670 4.301 0.369 RESID 98 (D): C 175.500 175.500 176.657 -1.157 RESID 98 (D): CA 54.400 54.400 55.536 -1.136 RESID 98 (D): CB 41.400 41.400 40.371 1.029 RESID 98 (D): H 8.500 8.500 8.662 -0.162 N HA C CA CB H RESID 10 (H): ----- 0.119 -0.862 -0.917 0.070 ----- RESID 11 (M): 4.506 0.159 1.594 -0.731 0.812 -0.275 RESID 12 (K): 5.211 0.140 -0.323 -0.540 3.061 -0.102 RESID 13 (R): 0.422 -0.056 0.649 1.049 1.643 -0.452 RESID 14 (S): -0.024 0.517 -1.494 -0.634 1.379 0.602 RESID 15 (G): -5.551 ----- -0.506 -0.387 ----- 0.831 RESID 16 (R): -0.101 0.072 -2.273 -0.133 0.817 0.780 RESID 17 (E): -1.455 -0.554 0.627 -1.150 0.725 -0.503 RESID 18 (I): -0.646 0.357 -0.401 -0.133 1.148 0.330 RESID 19 (T): -1.323 -0.006 -0.068 0.155 -0.195 -0.353 RESID 20 (W): -1.624 0.101 -0.519 -0.887 -0.381 0.033 RESID 21 (K): 0.589 -0.136 0.290 0.514 0.799 -0.096 RESID 22 (D): -1.859 -0.016 -0.032 0.269 0.854 -0.030 RESID 23 (F): -1.963 -0.078 0.606 -0.042 -1.265 0.575 RESID 24 (V): 1.901 -0.103 0.213 0.637 1.669 0.298 RESID 25 (N): -1.552 -0.068 -1.680 -0.319 0.865 0.145 RESID 26 (N): -5.186 0.200 -1.778 -1.837 -0.126 0.904 RESID 27 (Y): -2.490 0.121 -0.290 -0.170 0.155 -0.564 RESID 28 (L): 1.323 0.023 0.640 0.520 0.287 0.149 RESID 29 (S): -5.940 -0.052 -1.495 -0.627 0.363 -0.075 RESID 30 (K): -1.122 0.037 0.952 -0.124 0.145 -0.475 RESID 31 (G): -1.548 ----- 0.190 1.156 ----- -0.032 RESID 32 (V): -4.680 0.398 -0.797 -2.068 0.108 -0.683 RESID 33 (V): 2.170 -0.399 -0.969 1.694 -0.089 0.651 RESID 34 (D): 1.636 0.218 -0.300 -1.438 1.113 0.331 RESID 35 (R): -0.408 -0.242 -0.941 0.610 0.039 -0.045 RESID 36 (L): -1.936 -0.037 -1.042 -0.631 0.020 -0.463 RESID 37 (E): -4.680 0.261 -1.545 -1.856 1.849 -0.262 RESID 38 (V): -1.772 0.117 0.482 -0.068 0.685 0.833 RESID 39 (V): 2.810 -0.088 -0.514 0.871 0.326 1.252 RESID 40 (N): -0.435 0.221 -1.283 -0.635 -0.306 -0.247 RESID 41 (K): -0.439 -0.532 -0.835 0.239 0.433 0.775 RESID 42 (R): 0.868 0.160 -0.787 -0.073 1.358 0.738 RESID 43 (F): 0.440 0.177 -1.363 -0.547 -0.268 0.271 RESID 44 (V): 2.073 0.201 -0.420 -0.660 -1.369 0.475 RESID 45 (R): -1.646 0.128 0.013 0.231 1.756 0.680 RESID 46 (V): -0.276 0.070 -0.352 -0.241 1.531 0.375 RESID 47 (T): -4.179 0.298 0.637 -1.030 0.321 -0.200 RESID 48 (F): 0.083 0.499 -1.159 0.189 1.552 0.365 RESID 49 (T): 0.720 -0.269 ----- 0.677 -0.710 0.027 RESID 50 (P): ----- 0.034 0.207 -0.545 -0.124 ----- RESID 51 (G): 6.345 ----- -0.514 -0.374 ----- 0.394 RESID 52 (K): -2.487 0.356 -1.288 -2.679 -0.705 0.623 RESID 53 (T): -3.938 -0.264 ----- -1.921 0.333 -0.072 RESID 54 (P): ----- -0.319 -0.552 1.301 -0.128 ----- RESID 55 (V): 4.662 0.128 -0.300 -1.064 1.240 -0.118 RESID 56 (D): -0.270 0.174 0.146 -1.062 0.144 0.098 RESID 57 (G): -0.698 ----- -0.215 0.276 ----- 0.413 RESID 58 (Q): -4.230 -0.143 1.129 1.347 0.404 -0.320 RESID 59 (Y): -3.653 0.049 4.021 1.598 -1.226 -0.032 RESID 60 (V): 1.477 0.524 0.031 -0.077 -1.013 0.274 RESID 61 (W): 3.670 0.520 -0.923 -0.886 0.538 0.067 RESID 62 (F): -2.757 0.045 1.021 -0.582 0.186 -0.125 RESID 63 (N): 1.465 0.253 0.703 1.616 1.234 0.726 RESID 64 (I): -2.854 -0.023 0.053 0.442 1.424 -0.058 RESID 65 (G): -1.178 ----- -0.787 -0.033 ----- -0.089 RESID 66 (S): -2.953 -0.009 0.880 -0.386 -1.571 -0.296 RESID 67 (V): 0.051 0.025 -0.842 0.467 0.034 0.214 RESID 68 (D): 0.951 -0.280 0.536 -0.147 0.224 -0.356 RESID 69 (T): -1.020 -0.144 -0.729 -0.297 0.566 -0.237 RESID 70 (F): 0.249 0.481 -0.650 -0.812 0.120 -0.862 RESID 71 (E): 0.613 -0.264 1.096 0.854 0.012 0.289 RESID 72 (R): 0.098 0.176 0.618 -0.595 -0.105 0.195 RESID 73 (N): 1.279 0.020 0.683 -0.479 -0.672 0.395 RESID 74 (L): -0.199 -0.008 0.455 -0.327 0.036 0.380 RESID 75 (E): 3.370 0.113 -0.465 0.420 0.303 -0.075 RESID 76 (T): -1.336 -0.060 -0.229 0.323 0.263 0.737 RESID 77 (L): -1.003 0.056 0.348 -0.824 0.338 -0.075 RESID 78 (Q): -1.851 0.021 -1.032 2.048 0.830 -0.094 RESID 79 (Q): 0.526 0.134 1.233 0.411 -0.529 0.005 RESID 80 (E): 2.004 -0.068 0.228 0.776 -0.105 0.515 RESID 81 (L): -0.896 0.125 -0.863 -0.891 0.371 -0.028 RESID 82 (G): 2.713 ----- -0.133 1.302 ----- 0.222 RESID 83 (I): -2.824 0.018 0.860 -1.097 -0.180 0.493 RESID 84 (E): 3.192 0.006 1.387 -0.017 0.162 0.719 RESID 85 (G): -2.326 ----- 1.068 0.333 ----- -0.076 RESID 86 (E): 0.357 0.047 -0.580 -0.076 -0.668 0.516 RESID 87 (N): 0.273 0.181 -0.537 -0.454 -0.123 0.243 RESID 88 (R): -2.248 -0.169 0.235 -0.223 0.543 0.046 RESID 89 (V): -3.635 0.093 ----- -1.008 1.380 0.374 RESID 90 (P): ----- 0.019 -0.445 -0.134 0.291 ----- RESID 91 (V): -1.187 0.374 0.364 -0.423 1.240 -0.231 RESID 92 (V): -4.195 0.276 -1.429 -1.319 2.616 0.197 RESID 93 (Y): -3.343 0.435 -0.341 -1.756 0.773 0.220 RESID 94 (I): -2.821 0.217 -0.670 -1.183 1.597 0.928 RESID 95 (A): -2.548 0.446 0.298 -0.307 0.944 -0.192 RESID 96 (E): -3.599 0.061 0.751 0.072 3.157 0.477 RESID 97 (S): -1.697 -0.253 -0.426 0.631 -0.507 0.111 RESID 98 (D): -2.364 0.369 -1.157 -1.136 1.029 -0.162 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 85 Average Difference: 0.693 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 82 Average Difference: -0.070 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 86 Average Difference: 0.162 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 90 Average Difference: 0.220 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.999 ppm Count: 82 Average Difference: -0.437 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 85 Average Difference: -0.152 +/- 0.416 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 45.518 -2.018 RESID 10 (H): HA 4.590 4.590 4.874 -0.284 RESID 10 (H): C 175.500 175.500 174.668 0.832 RESID 10 (H): CA 56.500 56.500 55.301 1.199 RESID 10 (H): CB 30.200 30.200 28.670 1.530 RESID 11 (M): N 120.900 120.900 120.616 0.284 RESID 11 (M): HA 4.290 4.290 4.354 -0.064 RESID 11 (M): C 176.300 176.300 176.996 -0.696 RESID 11 (M): CA 55.900 55.900 56.182 -0.282 RESID 11 (M): CB 32.700 32.700 32.778 -0.078 RESID 11 (M): H 8.210 8.210 8.111 0.099 RESID 12 (K): N 122.100 122.100 119.945 2.155 RESID 12 (K): HA 4.130 4.130 4.277 -0.147 RESID 12 (K): C 176.700 176.700 175.939 0.761 RESID 12 (K): CA 56.800 56.800 56.429 0.371 RESID 12 (K): CB 32.800 32.800 31.142 1.658 RESID 12 (K): H 8.300 8.300 8.091 0.209 RESID 13 (R): N 121.500 121.500 124.798 -3.298 RESID 13 (R): HA 4.270 4.270 4.443 -0.173 RESID 13 (R): C 176.200 176.200 174.887 1.313 RESID 13 (R): CA 56.200 56.200 56.162 0.038 RESID 13 (R): CB 30.800 30.800 33.330 -2.530 RESID 13 (R): H 8.160 8.160 8.098 0.062 RESID 14 (S): N 116.700 116.700 123.148 -6.448 RESID 14 (S): HA 4.530 4.530 4.344 0.186 RESID 14 (S): C 173.600 173.600 173.612 -0.012 RESID 14 (S): CA 58.300 58.300 58.688 -0.388 RESID 14 (S): CB 64.100 64.100 62.084 2.016 RESID 14 (S): H 8.160 8.160 8.844 -0.684 RESID 15 (G): N 109.300 109.300 109.728 -0.428 RESID 15 (G): C 173.000 173.000 173.210 -0.210 RESID 15 (G): CA 44.700 44.700 44.316 0.384 RESID 15 (G): H 8.100 8.100 7.861 0.239 RESID 16 (R): N 122.300 122.300 123.447 -1.147 RESID 16 (R): HA 4.530 4.530 4.527 0.003 RESID 16 (R): C 173.200 173.200 175.196 -1.996 RESID 16 (R): CA 55.300 55.300 54.969 0.331 RESID 16 (R): CB 32.900 32.900 32.373 0.527 RESID 16 (R): H 8.460 8.460 8.657 -0.197 RESID 17 (E): N 126.800 126.800 127.538 -0.738 RESID 17 (E): HA 3.220 3.220 3.802 -0.582 RESID 17 (E): C 177.000 177.000 176.101 0.899 RESID 17 (E): CA 55.000 55.000 55.833 -0.833 RESID 17 (E): CB 30.100 30.100 30.081 0.019 RESID 17 (E): H 8.190 8.190 8.498 -0.308 RESID 18 (I): N 122.600 122.600 121.853 0.747 RESID 18 (I): HA 4.960 4.960 4.684 0.276 RESID 18 (I): C 174.600 174.600 174.759 -0.159 RESID 18 (I): CA 59.200 59.200 58.588 0.612 RESID 18 (I): CB 41.900 41.900 41.555 0.345 RESID 18 (I): H 8.870 8.870 8.497 0.373 RESID 19 (T): N 108.700 108.700 110.708 -2.008 RESID 19 (T): HA 4.760 4.760 4.522 0.238 RESID 19 (T): C 175.400 175.400 175.797 -0.397 RESID 19 (T): CA 59.800 59.800 60.936 -1.136 RESID 19 (T): CB 72.100 72.100 71.002 1.098 RESID 19 (T): H 8.140 8.140 8.120 0.020 RESID 20 (W): N 121.900 121.900 124.714 -2.814 RESID 20 (W): HA 3.900 3.900 3.831 0.069 RESID 20 (W): C 176.600 176.600 176.760 -0.160 RESID 20 (W): CA 60.000 60.000 61.405 -1.405 RESID 20 (W): CB 29.300 29.300 29.406 -0.106 RESID 20 (W): H 9.060 9.060 8.884 0.176 RESID 21 (K): N 116.900 116.900 116.514 0.386 RESID 21 (K): HA 3.660 3.660 3.741 -0.081 RESID 21 (K): C 178.200 178.200 178.127 0.073 RESID 21 (K): CA 59.700 59.700 59.152 0.548 RESID 21 (K): CB 32.200 32.200 31.791 0.409 RESID 21 (K): H 8.320 8.320 8.268 0.052 RESID 22 (D): N 119.000 119.000 121.032 -2.032 RESID 22 (D): HA 4.270 4.270 4.340 -0.070 RESID 22 (D): C 178.500 178.500 178.105 0.395 RESID 22 (D): CA 57.000 57.000 57.423 -0.423 RESID 22 (D): CB 41.300 41.300 40.993 0.307 RESID 22 (D): H 7.670 7.670 7.571 0.099 RESID 23 (F): N 120.000 120.000 121.479 -1.479 RESID 23 (F): HA 4.250 4.250 4.376 -0.126 RESID 23 (F): C 177.500 177.500 177.128 0.372 RESID 23 (F): CA 60.800 60.800 60.856 -0.056 RESID 23 (F): CB 37.600 37.600 38.712 -1.112 RESID 23 (F): H 8.430 8.430 7.938 0.492 RESID 24 (V): N 120.700 120.700 118.355 2.345 RESID 24 (V): HA 2.730 2.730 2.852 -0.122 RESID 24 (V): C 178.200 178.200 177.914 0.286 RESID 24 (V): CA 66.900 66.900 66.284 0.616 RESID 24 (V): CB 32.100 32.100 30.502 1.598 RESID 24 (V): H 8.250 8.250 7.512 0.738 RESID 25 (N): N 116.700 116.700 117.683 -0.983 RESID 25 (N): HA 4.200 4.200 4.291 -0.091 RESID 25 (N): C 176.200 176.200 177.777 -1.577 RESID 25 (N): CA 56.000 56.000 56.190 -0.190 RESID 25 (N): CB 38.700 38.700 38.466 0.234 RESID 25 (N): H 8.260 8.260 8.097 0.163 RESID 26 (N): N 112.300 112.300 117.336 -5.036 RESID 26 (N): HA 4.600 4.600 4.406 0.194 RESID 26 (N): C 174.500 174.500 175.897 -1.397 RESID 26 (N): CA 53.600 53.600 55.069 -1.469 RESID 26 (N): CB 38.800 38.800 38.505 0.295 RESID 26 (N): H 8.490 8.490 7.858 0.632 RESID 27 (Y): N 113.700 113.700 116.993 -3.293 RESID 27 (Y): HA 4.830 4.830 4.636 0.194 RESID 27 (Y): C 176.500 176.500 177.061 -0.561 RESID 27 (Y): CA 58.200 58.200 60.104 -1.904 RESID 27 (Y): CB 39.300 39.300 39.278 0.022 RESID 27 (Y): H 7.000 7.000 7.433 -0.433 RESID 28 (L): N 122.700 122.700 120.777 1.923 RESID 28 (L): HA 3.830 3.830 3.849 -0.019 RESID 28 (L): C 179.700 179.700 179.015 0.685 RESID 28 (L): CA 58.300 58.300 57.619 0.681 RESID 28 (L): CB 41.400 41.400 41.218 0.182 RESID 28 (L): H 8.180 8.180 8.094 0.086 RESID 29 (S): N 109.300 109.300 115.184 -5.884 RESID 29 (S): HA 4.120 4.120 4.191 -0.071 RESID 29 (S): C 174.000 174.000 175.482 -1.482 RESID 29 (S): CA 60.300 60.300 61.068 -0.768 RESID 29 (S): CB 63.100 63.100 62.769 0.331 RESID 29 (S): H 7.940 7.940 8.184 -0.244 RESID 30 (K): N 117.200 117.200 118.517 -1.317 RESID 30 (K): HA 4.460 4.460 4.389 0.071 RESID 30 (K): C 177.200 177.200 176.520 0.680 RESID 30 (K): CA 54.800 54.800 55.635 -0.835 RESID 30 (K): CB 33.000 33.000 32.795 0.204 RESID 30 (K): H 6.680 6.680 7.176 -0.496 RESID 31 (G): N 107.100 107.100 108.082 -0.982 RESID 31 (G): C 175.700 175.700 175.310 0.390 RESID 31 (G): CA 47.400 47.400 46.224 1.176 RESID 31 (G): H 7.660 7.660 7.681 -0.021 RESID 32 (V): N 107.300 107.300 111.300 -4.000 RESID 32 (V): HA 4.630 4.630 4.378 0.252 RESID 32 (V): C 174.800 174.800 175.861 -1.061 RESID 32 (V): CA 60.800 60.800 61.981 -1.181 RESID 32 (V): CB 32.100 32.100 32.196 -0.096 RESID 32 (V): H 6.910 6.910 7.510 -0.600 RESID 33 (V): N 122.000 122.000 120.834 1.166 RESID 33 (V): HA 4.000 4.000 4.660 -0.660 RESID 33 (V): C 174.500 174.500 176.232 -1.732 RESID 33 (V): CA 63.300 63.300 61.327 1.973 RESID 33 (V): CB 32.100 32.100 32.981 -0.881 RESID 33 (V): H 8.180 8.180 7.629 0.551 RESID 34 (D): N 128.200 128.200 126.497 1.703 RESID 34 (D): HA 4.760 4.760 4.611 0.149 RESID 34 (D): C 175.400 175.400 175.577 -0.177 RESID 34 (D): CA 55.300 55.300 56.051 -0.751 RESID 34 (D): CB 43.600 43.600 42.957 0.643 RESID 34 (D): H 9.150 9.150 8.903 0.247 RESID 35 (R): N 112.200 112.200 112.794 -0.594 RESID 35 (R): HA 4.620 4.620 4.564 0.056 RESID 35 (R): C 172.900 172.900 173.757 -0.857 RESID 35 (R): CA 55.300 55.300 54.732 0.568 RESID 35 (R): CB 33.100 33.100 32.545 0.555 RESID 35 (R): H 7.440 7.440 7.335 0.105 RESID 36 (L): N 120.400 120.400 121.352 -0.952 RESID 36 (L): HA 5.020 5.020 5.097 -0.077 RESID 36 (L): C 174.800 174.800 175.515 -0.715 RESID 36 (L): CA 53.000 53.000 53.564 -0.564 RESID 36 (L): CB 43.900 43.900 44.285 -0.385 RESID 36 (L): H 8.410 8.410 8.532 -0.122 RESID 37 (E): N 120.800 120.800 124.367 -3.567 RESID 37 (E): HA 4.930 4.930 4.835 0.096 RESID 37 (E): C 174.400 174.400 176.040 -1.640 RESID 37 (E): CA 53.300 53.300 54.643 -1.343 RESID 37 (E): CB 31.700 31.700 30.455 1.245 RESID 37 (E): H 8.470 8.470 8.573 -0.103 RESID 38 (V): N 125.600 125.600 127.751 -2.151 RESID 38 (V): HA 4.010 4.010 3.850 0.160 RESID 38 (V): C 175.500 175.500 174.775 0.725 RESID 38 (V): CA 61.400 61.400 61.756 -0.356 RESID 38 (V): CB 30.800 30.800 31.071 -0.271 RESID 38 (V): H 9.130 9.130 8.493 0.637 RESID 39 (V): N 131.700 131.700 128.570 3.130 RESID 39 (V): HA 4.180 4.180 4.336 -0.156 RESID 39 (V): C 175.600 175.600 176.446 -0.846 RESID 39 (V): CA 61.700 61.700 60.872 0.828 RESID 39 (V): CB 30.800 30.800 30.636 0.164 RESID 39 (V): H 9.040 9.040 7.454 1.586 RESID 40 (N): N 125.000 125.000 124.857 0.143 RESID 40 (N): HA 4.460 4.460 4.243 0.217 RESID 40 (N): C 173.300 173.300 174.549 -1.249 RESID 40 (N): CA 54.100 54.100 55.050 -0.950 RESID 40 (N): CB 37.000 37.000 37.097 -0.097 RESID 40 (N): H 9.060 9.060 9.097 -0.037 RESID 41 (K): N 109.900 109.900 111.043 -1.143 RESID 41 (K): HA 3.240 3.240 3.827 -0.587 RESID 41 (K): C 175.000 175.000 175.763 -0.763 RESID 41 (K): CA 58.300 58.300 58.082 0.218 RESID 41 (K): CB 30.600 30.600 30.637 -0.037 RESID 41 (K): H 9.250 9.250 7.746 1.504 RESID 42 (R): N 115.800 115.800 115.274 0.526 RESID 42 (R): HA 4.710 4.710 4.417 0.293 RESID 42 (R): C 174.900 174.900 176.156 -1.256 RESID 42 (R): CA 57.200 57.200 58.078 -0.878 RESID 42 (R): CB 34.200 34.200 31.925 2.275 RESID 42 (R): H 8.110 8.110 7.645 0.465 RESID 43 (F): N 115.100 115.100 112.839 2.261 RESID 43 (F): HA 5.160 5.160 4.883 0.277 RESID 43 (F): C 171.200 171.200 172.565 -1.365 RESID 43 (F): CA 55.700 55.700 56.123 -0.423 RESID 43 (F): CB 41.100 41.100 40.987 0.113 RESID 43 (F): H 7.610 7.610 7.450 0.160 RESID 44 (V): N 121.200 121.200 118.149 3.051 RESID 44 (V): HA 4.590 4.590 3.918 0.672 RESID 44 (V): C 174.600 174.600 174.206 0.394 RESID 44 (V): CA 59.800 59.800 60.539 -0.739 RESID 44 (V): CB 32.900 32.900 33.770 -0.870 RESID 44 (V): H 9.030 9.030 8.364 0.666 RESID 45 (R): N 125.000 125.000 127.494 -2.494 RESID 45 (R): HA 4.960 4.960 4.507 0.453 RESID 45 (R): C 175.400 175.400 174.841 0.559 RESID 45 (R): CA 55.000 55.000 54.578 0.422 RESID 45 (R): CB 33.200 33.200 31.589 1.611 RESID 45 (R): H 9.320 9.320 8.358 0.962 RESID 46 (V): N 127.200 127.200 129.547 -2.347 RESID 46 (V): HA 4.110 4.110 3.964 0.146 RESID 46 (V): C 174.700 174.700 174.900 -0.200 RESID 46 (V): CA 62.200 62.200 62.241 -0.041 RESID 46 (V): CB 33.100 33.100 31.413 1.687 RESID 46 (V): H 8.770 8.770 8.408 0.362 RESID 47 (T): N 120.800 120.800 124.260 -3.460 RESID 47 (T): HA 4.700 4.700 4.427 0.273 RESID 47 (T): C 174.500 174.500 173.913 0.587 RESID 47 (T): CA 61.300 61.300 62.130 -0.830 RESID 47 (T): CB 69.800 69.800 69.896 -0.096 RESID 47 (T): H 8.110 8.110 8.177 -0.067 RESID 48 (F): N 125.700 125.700 125.564 0.136 RESID 48 (F): HA 5.350 5.350 5.088 0.262 RESID 48 (F): C 176.000 176.000 177.225 -1.225 RESID 48 (F): CA 57.300 57.300 57.334 -0.034 RESID 48 (F): CB 41.400 41.400 40.089 1.311 RESID 48 (F): H 9.000 9.000 8.757 0.243 RESID 49 (T): N 118.900 118.900 119.232 -0.332 RESID 49 (T): HA 4.330 4.330 4.448 -0.118 RESID 49 (T): CA 61.200 61.200 62.159 -0.959 RESID 49 (T): CB 69.400 69.400 68.303 1.097 RESID 49 (T): H 8.620 8.620 8.393 0.227 RESID 50 (P): HA 4.360 4.360 4.258 0.102 RESID 50 (P): C 177.700 177.700 177.760 -0.060 RESID 50 (P): CA 64.500 64.500 64.497 0.003 RESID 50 (P): CB 31.800 31.800 31.531 0.269 RESID 51 (G): N 111.300 111.300 110.837 0.463 RESID 51 (G): C 175.200 175.200 174.910 0.290 RESID 51 (G): CA 45.400 45.400 45.269 0.131 RESID 51 (G): H 8.880 8.880 8.663 0.217 RESID 52 (K): N 118.900 118.900 119.853 -0.953 RESID 52 (K): HA 4.570 4.570 4.502 0.068 RESID 52 (K): C 175.800 175.800 176.737 -0.937 RESID 52 (K): CA 54.800 54.800 55.708 -0.908 RESID 52 (K): CB 32.600 32.600 33.483 -0.883 RESID 52 (K): H 8.110 8.110 8.150 -0.040 RESID 53 (T): N 114.700 114.700 118.270 -3.570 RESID 53 (T): HA 4.180 4.180 4.436 -0.256 RESID 53 (T): CA 60.400 60.400 60.947 -0.547 RESID 53 (T): CB 69.100 69.100 68.586 0.514 RESID 53 (T): H 7.700 7.700 7.746 -0.046 RESID 54 (P): HA 4.410 4.410 4.408 0.002 RESID 54 (P): C 177.500 177.500 177.142 0.358 RESID 54 (P): CA 63.200 63.200 62.583 0.617 RESID 54 (P): CB 32.300 32.300 32.494 -0.194 RESID 55 (V): N 119.300 119.300 122.062 -2.762 RESID 55 (V): HA 4.000 4.000 3.798 0.202 RESID 55 (V): C 176.000 176.000 176.491 -0.491 RESID 55 (V): CA 63.300 63.300 64.223 -0.923 RESID 55 (V): CB 32.400 32.400 32.004 0.396 RESID 55 (V): H 8.190 8.190 8.301 -0.111 RESID 56 (D): N 120.300 120.300 118.384 1.916 RESID 56 (D): HA 4.570 4.570 4.618 -0.048 RESID 56 (D): C 177.000 177.000 177.152 -0.152 RESID 56 (D): CA 54.300 54.300 54.456 -0.156 RESID 56 (D): CB 40.700 40.700 41.524 -0.824 RESID 56 (D): H 8.170 8.170 8.614 -0.444 RESID 57 (G): N 108.300 108.300 108.715 -0.415 RESID 57 (G): C 173.700 173.700 173.402 0.298 RESID 57 (G): CA 45.800 45.800 44.567 1.233 RESID 57 (G): H 8.110 8.110 7.794 0.316 RESID 58 (Q): N 118.900 118.900 118.776 0.124 RESID 58 (Q): HA 4.500 4.500 3.885 0.615 RESID 58 (Q): C 175.700 175.700 175.222 0.478 RESID 58 (Q): CA 56.200 56.200 56.190 0.010 RESID 58 (Q): CB 30.200 30.200 27.959 2.241 RESID 58 (Q): H 8.070 8.070 8.476 -0.406 RESID 59 (Y): N 118.800 118.800 118.273 0.527 RESID 59 (Y): HA 5.130 5.130 4.916 0.214 RESID 59 (Y): C 177.500 177.500 174.596 2.904 RESID 59 (Y): CA 56.700 56.700 57.272 -0.572 RESID 59 (Y): CB 39.300 39.300 39.127 0.173 RESID 59 (Y): H 8.110 8.110 7.690 0.420 RESID 60 (V): N 115.600 115.600 113.772 1.828 RESID 60 (V): HA 5.500 5.500 5.366 0.134 RESID 60 (V): C 174.700 174.700 175.615 -0.915 RESID 60 (V): CA 60.000 60.000 59.913 0.087 RESID 60 (V): CB 35.000 35.000 34.467 0.533 RESID 60 (V): H 8.250 8.250 8.404 -0.154 RESID 61 (W): N 120.800 120.800 119.811 0.989 RESID 61 (W): HA 5.920 5.920 5.281 0.639 RESID 61 (W): C 172.700 172.700 173.324 -0.624 RESID 61 (W): CA 55.000 55.000 55.868 -0.868 RESID 61 (W): CB 32.900 32.900 32.706 0.194 RESID 61 (W): H 8.500 8.500 8.647 -0.147 RESID 62 (F): N 112.100 112.100 115.072 -2.972 RESID 62 (F): HA 5.040 5.040 4.789 0.251 RESID 62 (F): C 174.800 174.800 173.611 1.189 RESID 62 (F): CA 55.400 55.400 56.658 -1.258 RESID 62 (F): CB 41.900 41.900 41.516 0.384 RESID 62 (F): H 8.700 8.700 8.513 0.187 RESID 63 (N): N 120.800 120.800 120.466 0.334 RESID 63 (N): HA 5.160 5.160 4.957 0.203 RESID 63 (N): C 175.800 175.800 175.430 0.370 RESID 63 (N): CA 54.100 54.100 52.972 1.128 RESID 63 (N): CB 40.600 40.600 39.080 1.520 RESID 63 (N): H 9.340 9.340 8.625 0.715 RESID 64 (I): N 113.400 113.400 118.269 -4.869 RESID 64 (I): HA 4.650 4.650 4.454 0.196 RESID 64 (I): C 175.300 175.300 177.186 -1.886 RESID 64 (I): CA 60.100 60.100 61.478 -1.378 RESID 64 (I): CB 42.100 42.100 39.144 2.957 RESID 64 (I): H 7.820 7.820 8.026 -0.206 RESID 65 (G): N 110.700 110.700 109.840 0.860 RESID 65 (G): C 174.300 174.300 175.408 -1.108 RESID 65 (G): CA 45.800 45.800 46.600 -0.800 RESID 65 (G): H 8.570 8.570 8.315 0.255 RESID 66 (S): N 113.800 113.800 121.029 -7.229 RESID 66 (S): HA 4.730 4.730 4.490 0.240 RESID 66 (S): C 175.500 175.500 175.341 0.159 RESID 66 (S): CA 56.800 56.800 58.012 -1.212 RESID 66 (S): CB 64.500 64.500 62.141 2.360 RESID 66 (S): H 7.680 7.680 8.029 -0.349 RESID 67 (V): N 127.000 127.000 125.634 1.366 RESID 67 (V): HA 3.820 3.820 3.812 0.008 RESID 67 (V): C 176.700 176.700 177.258 -0.558 RESID 67 (V): CA 66.600 66.600 66.319 0.281 RESID 67 (V): CB 31.700 31.700 31.740 -0.040 RESID 67 (V): H 9.150 9.150 7.836 1.314 RESID 68 (D): N 118.800 118.800 118.741 0.059 RESID 68 (D): HA 4.450 4.450 4.727 -0.277 RESID 68 (D): C 178.700 178.700 178.564 0.136 RESID 68 (D): CA 57.300 57.300 58.438 -1.138 RESID 68 (D): CB 40.700 40.700 39.911 0.789 RESID 68 (D): H 8.320 8.320 8.677 -0.357 RESID 69 (T): N 114.500 114.500 115.755 -1.255 RESID 69 (T): HA 3.910 3.910 4.070 -0.160 RESID 69 (T): C 175.500 175.500 176.021 -0.521 RESID 69 (T): CA 65.600 65.600 65.999 -0.398 RESID 69 (T): CB 68.900 68.900 68.337 0.563 RESID 69 (T): H 7.710 7.710 8.043 -0.333 RESID 70 (F): N 122.800 122.800 122.773 0.027 RESID 70 (F): HA 4.320 4.320 3.928 0.392 RESID 70 (F): C 176.000 176.000 176.821 -0.821 RESID 70 (F): CA 60.500 60.500 61.319 -0.820 RESID 70 (F): CB 39.100 39.100 38.932 0.168 RESID 70 (F): H 7.680 7.680 8.055 -0.375 RESID 71 (E): N 118.400 118.400 119.129 -0.729 RESID 71 (E): HA 3.370 3.370 3.613 -0.243 RESID 71 (E): C 179.900 179.900 179.020 0.880 RESID 71 (E): CA 60.200 60.200 59.693 0.507 RESID 71 (E): CB 29.200 29.200 29.396 -0.196 RESID 71 (E): H 8.660 8.660 8.261 0.399 RESID 72 (R): N 119.500 119.500 118.353 1.147 RESID 72 (R): HA 4.160 4.160 3.970 0.190 RESID 72 (R): C 179.200 179.200 178.646 0.554 RESID 72 (R): CA 59.100 59.100 58.364 0.736 RESID 72 (R): CB 30.100 30.100 29.526 0.574 RESID 72 (R): H 7.960 7.960 8.043 -0.083 RESID 73 (N): N 119.900 119.900 118.015 1.885 RESID 73 (N): HA 4.510 4.510 4.475 0.035 RESID 73 (N): C 178.100 178.100 177.812 0.288 RESID 73 (N): CA 55.500 55.500 55.529 -0.029 RESID 73 (N): CB 37.400 37.400 37.851 -0.451 RESID 73 (N): H 8.610 8.610 8.028 0.582 RESID 74 (L): N 121.900 121.900 121.979 -0.079 RESID 74 (L): HA 4.250 4.250 4.273 -0.023 RESID 74 (L): C 179.100 179.100 178.051 1.049 RESID 74 (L): CA 58.300 58.300 58.501 -0.201 RESID 74 (L): CB 41.800 41.800 41.701 0.099 RESID 74 (L): H 8.720 8.720 8.198 0.522 RESID 75 (E): N 120.700 120.700 117.668 3.032 RESID 75 (E): HA 4.110 4.110 4.046 0.064 RESID 75 (E): C 178.900 178.900 179.239 -0.339 RESID 75 (E): CA 59.900 59.900 59.129 0.771 RESID 75 (E): CB 29.300 29.300 28.634 0.666 RESID 75 (E): H 8.070 8.070 8.256 -0.186 RESID 76 (T): N 115.700 115.700 117.381 -1.681 RESID 76 (T): HA 4.000 4.000 4.043 -0.043 RESID 76 (T): C 176.600 176.600 176.659 -0.059 RESID 76 (T): CA 66.500 66.500 66.314 0.186 RESID 76 (T): CB 69.000 69.000 68.775 0.225 RESID 76 (T): H 8.400 8.400 7.875 0.525 RESID 77 (L): N 122.200 122.200 123.011 -0.811 RESID 77 (L): HA 4.260 4.260 4.384 -0.124 RESID 77 (L): C 179.200 179.200 178.732 0.468 RESID 77 (L): CA 57.300 57.300 57.669 -0.369 RESID 77 (L): CB 41.900 41.900 41.704 0.196 RESID 77 (L): H 8.330 8.330 8.145 0.185 RESID 78 (Q): N 115.700 115.700 117.938 -2.238 RESID 78 (Q): HA 3.880 3.880 3.903 -0.023 RESID 78 (Q): C 177.600 177.600 178.554 -0.954 RESID 78 (Q): CA 61.300 61.300 59.345 1.955 RESID 78 (Q): CB 29.400 29.400 28.456 0.944 RESID 78 (Q): H 8.200 8.200 8.452 -0.252 RESID 79 (Q): N 118.400 118.400 118.158 0.242 RESID 79 (Q): HA 4.140 4.140 4.018 0.122 RESID 79 (Q): C 180.000 180.000 178.698 1.302 RESID 79 (Q): CA 59.200 59.200 58.800 0.400 RESID 79 (Q): CB 28.200 28.200 28.684 -0.484 RESID 79 (Q): H 7.980 7.980 7.678 0.302 RESID 80 (E): N 121.700 121.700 120.131 1.569 RESID 80 (E): HA 4.050 4.050 4.102 -0.052 RESID 80 (E): C 178.800 178.800 178.570 0.230 RESID 80 (E): CA 59.300 59.300 58.680 0.620 RESID 80 (E): CB 29.600 29.600 29.745 -0.145 RESID 80 (E): H 8.400 8.400 7.845 0.555 RESID 81 (L): N 117.200 117.200 116.298 0.902 RESID 81 (L): HA 4.300 4.300 4.325 -0.025 RESID 81 (L): C 177.400 177.400 177.355 0.045 RESID 81 (L): CA 55.100 55.100 54.716 0.384 RESID 81 (L): CB 42.800 42.800 42.094 0.705 RESID 81 (L): H 8.120 8.120 7.946 0.174 RESID 82 (G): N 108.900 108.900 107.326 1.574 RESID 82 (G): C 174.600 174.600 174.734 -0.134 RESID 82 (G): CA 46.300 46.300 45.408 0.892 RESID 82 (G): H 7.840 7.840 7.354 0.486 RESID 83 (I): N 121.900 121.900 122.423 -0.523 RESID 83 (I): HA 4.000 4.000 4.300 -0.300 RESID 83 (I): C 175.300 175.300 174.506 0.794 RESID 83 (I): CA 61.500 61.500 61.425 0.075 RESID 83 (I): CB 37.800 37.800 37.744 0.056 RESID 83 (I): H 8.250 8.250 7.885 0.365 RESID 84 (E): N 126.600 126.600 126.077 0.523 RESID 84 (E): HA 4.500 4.500 4.467 0.033 RESID 84 (E): C 177.400 177.400 176.314 1.086 RESID 84 (E): CA 55.300 55.300 55.074 0.226 RESID 84 (E): CB 32.600 32.600 32.083 0.517 RESID 84 (E): H 8.760 8.760 7.899 0.861 RESID 85 (G): N 109.400 109.400 110.340 -0.940 RESID 85 (G): C 176.600 176.600 175.683 0.917 RESID 85 (G): CA 47.400 47.400 46.364 1.036 RESID 85 (G): H 8.870 8.870 8.679 0.191 RESID 86 (E): N 123.900 123.900 124.249 -0.349 RESID 86 (E): HA 4.250 4.250 4.174 0.076 RESID 86 (E): C 176.200 176.200 176.040 0.160 RESID 86 (E): CA 57.800 57.800 57.718 0.082 RESID 86 (E): CB 29.100 29.100 28.429 0.671 RESID 86 (E): H 9.240 9.240 8.805 0.435 RESID 87 (N): N 115.900 115.900 117.920 -2.020 RESID 87 (N): HA 4.830 4.830 4.630 0.200 RESID 87 (N): C 174.600 174.600 175.397 -0.797 RESID 87 (N): CA 53.200 53.200 53.368 -0.168 RESID 87 (N): CB 39.400 39.400 39.228 0.172 RESID 87 (N): H 8.050 8.050 7.663 0.387 RESID 88 (R): N 119.300 119.300 120.458 -1.158 RESID 88 (R): HA 4.050 4.050 4.118 -0.068 RESID 88 (R): C 176.600 176.600 176.712 -0.112 RESID 88 (R): CA 56.600 56.600 55.985 0.615 RESID 88 (R): CB 30.600 30.600 29.899 0.701 RESID 88 (R): H 7.230 7.230 7.488 -0.258 RESID 89 (V): N 124.700 124.700 126.088 -1.388 RESID 89 (V): HA 4.290 4.290 4.052 0.238 RESID 89 (V): CA 60.000 60.000 60.706 -0.706 RESID 89 (V): CB 33.100 33.100 31.125 1.975 RESID 89 (V): H 8.780 8.780 8.187 0.593 RESID 90 (P): HA 4.510 4.510 4.533 -0.023 RESID 90 (P): C 175.100 175.100 175.532 -0.432 RESID 90 (P): CA 63.100 63.100 62.804 0.295 RESID 90 (P): CB 32.600 32.600 31.799 0.801 RESID 91 (V): N 121.600 121.600 125.188 -3.588 RESID 91 (V): HA 4.810 4.810 4.835 -0.025 RESID 91 (V): C 176.100 176.100 176.047 0.053 RESID 91 (V): CA 61.300 61.300 61.219 0.081 RESID 91 (V): CB 34.200 34.200 32.915 1.285 RESID 91 (V): H 8.030 8.030 8.296 -0.266 RESID 92 (V): N 124.800 124.800 128.344 -3.544 RESID 92 (V): HA 4.540 4.540 4.399 0.141 RESID 92 (V): C 173.600 173.600 174.570 -0.970 RESID 92 (V): CA 59.700 59.700 61.042 -1.342 RESID 92 (V): CB 34.900 34.900 33.495 1.405 RESID 92 (V): H 8.640 8.640 8.688 -0.048 RESID 93 (Y): N 124.700 124.700 127.654 -2.954 RESID 93 (Y): HA 4.930 4.930 4.698 0.232 RESID 93 (Y): C 175.700 175.700 175.968 -0.268 RESID 93 (Y): CA 57.400 57.400 58.312 -0.912 RESID 93 (Y): CB 38.500 38.500 38.535 -0.035 RESID 93 (Y): H 8.800 8.800 8.808 -0.008 RESID 94 (I): N 123.100 123.100 126.771 -3.671 RESID 94 (I): HA 4.510 4.510 4.337 0.173 RESID 94 (I): C 173.700 173.700 174.329 -0.629 RESID 94 (I): CA 59.200 59.200 60.228 -1.028 RESID 94 (I): CB 41.500 41.500 40.467 1.033 RESID 94 (I): H 9.000 9.000 7.979 1.021 RESID 95 (A): N 128.000 128.000 129.765 -1.765 RESID 95 (A): HA 4.990 4.990 5.009 -0.019 RESID 95 (A): C 177.000 177.000 177.332 -0.332 RESID 95 (A): CA 50.500 50.500 51.059 -0.559 RESID 95 (A): CB 20.400 20.400 20.496 -0.096 RESID 95 (A): H 8.450 8.450 8.348 0.102 RESID 96 (E): N 122.200 122.200 123.650 -1.450 RESID 96 (E): HA 4.520 4.520 4.144 0.376 RESID 96 (E): C 176.000 176.000 176.857 -0.857 RESID 96 (E): CA 55.500 55.500 58.440 -2.940 RESID 96 (E): CB 32.800 32.800 30.377 2.423 RESID 96 (E): H 8.850 8.850 8.815 0.035 RESID 97 (S): N 118.600 118.600 110.101 8.499 RESID 97 (S): HA 4.430 4.430 4.554 -0.124 RESID 97 (S): C 174.200 174.200 172.944 1.256 RESID 97 (S): CA 58.500 58.500 56.747 1.753 RESID 97 (S): CB 63.800 63.800 63.744 0.056 RESID 97 (S): H 8.650 8.650 7.829 0.821 RESID 98 (D): N 123.200 123.200 118.716 4.484 RESID 98 (D): HA 4.670 4.670 4.651 0.019 RESID 98 (D): C 175.500 175.500 176.266 -0.766 RESID 98 (D): CA 54.400 54.400 54.375 0.025 RESID 98 (D): CB 41.400 41.400 41.538 -0.138 RESID 98 (D): H 8.500 8.500 8.407 0.093 N HA C CA CB H RESID 10 (H): ----- -0.284 0.832 1.199 1.530 ----- RESID 11 (M): 0.284 -0.064 -0.696 -0.282 -0.078 0.099 RESID 12 (K): 2.155 -0.147 0.761 0.371 1.658 0.209 RESID 13 (R): -3.298 -0.173 1.313 0.038 -2.530 0.062 RESID 14 (S): -6.448 0.186 -0.012 -0.388 2.016 -0.684 RESID 15 (G): -0.428 ----- -0.210 0.384 ----- 0.239 RESID 16 (R): -1.147 0.003 -1.996 0.331 0.527 -0.197 RESID 17 (E): -0.738 -0.582 0.899 -0.833 0.019 -0.308 RESID 18 (I): 0.747 0.276 -0.159 0.612 0.345 0.373 RESID 19 (T): -2.008 0.238 -0.397 -1.136 1.098 0.020 RESID 20 (W): -2.814 0.069 -0.160 -1.405 -0.106 0.176 RESID 21 (K): 0.386 -0.081 0.073 0.548 0.409 0.052 RESID 22 (D): -2.032 -0.070 0.395 -0.423 0.307 0.099 RESID 23 (F): -1.479 -0.126 0.372 -0.056 -1.112 0.492 RESID 24 (V): 2.345 -0.122 0.286 0.616 1.598 0.738 RESID 25 (N): -0.983 -0.091 -1.577 -0.190 0.234 0.163 RESID 26 (N): -5.036 0.194 -1.397 -1.469 0.295 0.632 RESID 27 (Y): -3.293 0.194 -0.561 -1.904 0.022 -0.433 RESID 28 (L): 1.923 -0.019 0.685 0.681 0.182 0.086 RESID 29 (S): -5.884 -0.071 -1.482 -0.768 0.331 -0.244 RESID 30 (K): -1.317 0.071 0.680 -0.835 0.204 -0.496 RESID 31 (G): -0.982 ----- 0.390 1.176 ----- -0.021 RESID 32 (V): -4.000 0.252 -1.061 -1.181 -0.096 -0.600 RESID 33 (V): 1.166 -0.660 -1.732 1.973 -0.881 0.551 RESID 34 (D): 1.703 0.149 -0.177 -0.751 0.643 0.247 RESID 35 (R): -0.594 0.056 -0.857 0.568 0.555 0.105 RESID 36 (L): -0.952 -0.077 -0.715 -0.564 -0.385 -0.122 RESID 37 (E): -3.567 0.096 -1.640 -1.343 1.245 -0.103 RESID 38 (V): -2.151 0.160 0.725 -0.356 -0.271 0.637 RESID 39 (V): 3.130 -0.156 -0.846 0.828 0.164 1.586 RESID 40 (N): 0.143 0.217 -1.249 -0.950 -0.097 -0.037 RESID 41 (K): -1.143 -0.587 -0.763 0.218 -0.037 1.504 RESID 42 (R): 0.526 0.293 -1.256 -0.878 2.275 0.465 RESID 43 (F): 2.261 0.277 -1.365 -0.423 0.113 0.160 RESID 44 (V): 3.051 0.672 0.394 -0.739 -0.870 0.666 RESID 45 (R): -2.494 0.453 0.559 0.422 1.611 0.962 RESID 46 (V): -2.347 0.146 -0.200 -0.041 1.687 0.362 RESID 47 (T): -3.460 0.273 0.587 -0.830 -0.096 -0.067 RESID 48 (F): 0.136 0.262 -1.225 -0.034 1.311 0.243 RESID 49 (T): -0.332 -0.118 ----- -0.959 1.097 0.227 RESID 50 (P): ----- 0.102 -0.060 0.003 0.269 ----- RESID 51 (G): 0.463 ----- 0.290 0.131 ----- 0.217 RESID 52 (K): -0.953 0.068 -0.937 -0.908 -0.883 -0.040 RESID 53 (T): -3.570 -0.256 ----- -0.547 0.514 -0.046 RESID 54 (P): ----- 0.002 0.358 0.617 -0.194 ----- RESID 55 (V): -2.762 0.202 -0.491 -0.923 0.396 -0.111 RESID 56 (D): 1.916 -0.048 -0.152 -0.156 -0.824 -0.444 RESID 57 (G): -0.415 ----- 0.298 1.233 ----- 0.316 RESID 58 (Q): 0.124 0.615 0.478 0.010 2.241 -0.406 RESID 59 (Y): 0.527 0.214 2.904 -0.572 0.173 0.420 RESID 60 (V): 1.828 0.134 -0.915 0.087 0.533 -0.154 RESID 61 (W): 0.989 0.639 -0.624 -0.868 0.194 -0.147 RESID 62 (F): -2.972 0.251 1.189 -1.258 0.384 0.187 RESID 63 (N): 0.334 0.203 0.370 1.128 1.520 0.715 RESID 64 (I): -4.869 0.196 -1.886 -1.378 2.957 -0.206 RESID 65 (G): 0.860 ----- -1.108 -0.800 ----- 0.255 RESID 66 (S): -7.229 0.240 0.159 -1.212 2.360 -0.349 RESID 67 (V): 1.366 0.008 -0.558 0.281 -0.040 1.314 RESID 68 (D): 0.059 -0.277 0.136 -1.138 0.789 -0.357 RESID 69 (T): -1.255 -0.160 -0.521 -0.398 0.563 -0.333 RESID 70 (F): 0.027 0.392 -0.821 -0.820 0.168 -0.375 RESID 71 (E): -0.729 -0.243 0.880 0.507 -0.196 0.399 RESID 72 (R): 1.147 0.190 0.554 0.736 0.574 -0.083 RESID 73 (N): 1.885 0.035 0.288 -0.029 -0.451 0.582 RESID 74 (L): -0.079 -0.023 1.049 -0.201 0.099 0.522 RESID 75 (E): 3.032 0.064 -0.339 0.771 0.666 -0.186 RESID 76 (T): -1.681 -0.043 -0.059 0.186 0.225 0.525 RESID 77 (L): -0.811 -0.124 0.468 -0.369 0.196 0.185 RESID 78 (Q): -2.238 -0.023 -0.954 1.955 0.944 -0.252 RESID 79 (Q): 0.242 0.122 1.302 0.400 -0.484 0.302 RESID 80 (E): 1.569 -0.052 0.230 0.620 -0.145 0.555 RESID 81 (L): 0.902 -0.025 0.045 0.384 0.705 0.174 RESID 82 (G): 1.574 ----- -0.134 0.892 ----- 0.486 RESID 83 (I): -0.523 -0.300 0.794 0.075 0.056 0.365 RESID 84 (E): 0.523 0.033 1.086 0.226 0.517 0.861 RESID 85 (G): -0.940 ----- 0.917 1.036 ----- 0.191 RESID 86 (E): -0.349 0.076 0.160 0.082 0.671 0.435 RESID 87 (N): -2.020 0.200 -0.797 -0.168 0.172 0.387 RESID 88 (R): -1.158 -0.068 -0.112 0.615 0.701 -0.258 RESID 89 (V): -1.388 0.238 ----- -0.706 1.975 0.593 RESID 90 (P): ----- -0.023 -0.432 0.295 0.801 ----- RESID 91 (V): -3.588 -0.025 0.053 0.081 1.285 -0.266 RESID 92 (V): -3.544 0.141 -0.970 -1.342 1.405 -0.048 RESID 93 (Y): -2.954 0.232 -0.268 -0.912 -0.035 -0.008 RESID 94 (I): -3.671 0.173 -0.629 -1.028 1.033 1.021 RESID 95 (A): -1.765 -0.019 -0.332 -0.559 -0.096 0.102 RESID 96 (E): -1.450 0.376 -0.857 -2.940 2.423 0.035 RESID 97 (S): 8.499 -0.124 1.256 1.753 0.056 0.821 RESID 98 (D): 4.484 0.019 -0.766 0.025 -0.138 0.093 DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 85 Average Difference: 0.700 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 82 Average Difference: -0.054 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 86 Average Difference: 0.142 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 90 Average Difference: 0.177 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 82 Average Difference: -0.476 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 85 Average Difference: -0.186 +/- 0.442 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 44.586 -1.086 RESID 10 (H): HA 4.590 4.590 4.530 0.060 RESID 10 (H): C 175.500 175.500 174.754 0.746 RESID 10 (H): CA 56.500 56.500 54.821 1.679 RESID 10 (H): CB 30.200 30.200 28.984 1.216 RESID 11 (M): N 120.900 120.900 120.673 0.227 RESID 11 (M): HA 4.290 4.290 4.379 -0.089 RESID 11 (M): C 176.300 176.300 177.029 -0.729 RESID 11 (M): CA 55.900 55.900 55.427 0.473 RESID 11 (M): CB 32.700 32.700 33.275 -0.575 RESID 11 (M): H 8.210 8.210 7.509 0.701 RESID 12 (K): N 122.100 122.100 121.412 0.688 RESID 12 (K): HA 4.130 4.130 3.812 0.318 RESID 12 (K): C 176.700 176.700 177.377 -0.677 RESID 12 (K): CA 56.800 56.800 58.225 -1.425 RESID 12 (K): CB 32.800 32.800 32.193 0.607 RESID 12 (K): H 8.300 8.300 8.612 -0.312 RESID 13 (R): N 121.500 121.500 119.695 1.805 RESID 13 (R): HA 4.270 4.270 4.261 0.009 RESID 13 (R): C 176.200 176.200 177.370 -1.170 RESID 13 (R): CA 56.200 56.200 58.053 -1.853 RESID 13 (R): CB 30.800 30.800 30.735 0.065 RESID 13 (R): H 8.160 8.160 7.996 0.164 RESID 14 (S): N 116.700 116.700 114.992 1.708 RESID 14 (S): HA 4.530 4.530 4.286 0.244 RESID 14 (S): C 173.600 173.600 174.538 -0.938 RESID 14 (S): CA 58.300 58.300 59.826 -1.526 RESID 14 (S): CB 64.100 64.100 62.171 1.929 RESID 14 (S): H 8.160 8.160 8.827 -0.667 RESID 15 (G): N 109.300 109.300 109.203 0.097 RESID 15 (G): C 173.000 173.000 172.695 0.305 RESID 15 (G): CA 44.700 44.700 44.490 0.210 RESID 15 (G): H 8.100 8.100 7.502 0.599 RESID 16 (R): N 122.300 122.300 120.011 2.289 RESID 16 (R): HA 4.530 4.530 4.360 0.170 RESID 16 (R): C 173.200 173.200 175.123 -1.923 RESID 16 (R): CA 55.300 55.300 54.357 0.943 RESID 16 (R): CB 32.900 32.900 31.209 1.691 RESID 16 (R): H 8.460 8.460 8.448 0.012 RESID 17 (E): N 126.800 126.800 128.665 -1.865 RESID 17 (E): HA 3.220 3.220 3.966 -0.746 RESID 17 (E): C 177.000 177.000 176.200 0.800 RESID 17 (E): CA 55.000 55.000 55.465 -0.465 RESID 17 (E): CB 30.100 30.100 29.393 0.707 RESID 17 (E): H 8.190 8.190 8.489 -0.299 RESID 18 (I): N 122.600 122.600 122.957 -0.357 RESID 18 (I): HA 4.960 4.960 4.642 0.318 RESID 18 (I): C 174.600 174.600 175.294 -0.694 RESID 18 (I): CA 59.200 59.200 59.007 0.193 RESID 18 (I): CB 41.900 41.900 40.975 0.925 RESID 18 (I): H 8.870 8.870 8.534 0.336 RESID 19 (T): N 108.700 108.700 110.691 -1.991 RESID 19 (T): HA 4.760 4.760 4.678 0.082 RESID 19 (T): C 175.400 175.400 175.580 -0.180 RESID 19 (T): CA 59.800 59.800 59.943 -0.143 RESID 19 (T): CB 72.100 72.100 71.704 0.396 RESID 19 (T): H 8.140 8.140 8.237 -0.097 RESID 20 (W): N 121.900 121.900 123.540 -1.640 RESID 20 (W): HA 3.900 3.900 3.884 0.016 RESID 20 (W): C 176.600 176.600 177.234 -0.634 RESID 20 (W): CA 60.000 60.000 60.704 -0.704 RESID 20 (W): CB 29.300 29.300 29.661 -0.361 RESID 20 (W): H 9.060 9.060 8.803 0.257 RESID 21 (K): N 116.900 116.900 119.067 -2.167 RESID 21 (K): HA 3.660 3.660 3.824 -0.164 RESID 21 (K): C 178.200 178.200 178.241 -0.041 RESID 21 (K): CA 59.700 59.700 59.834 -0.134 RESID 21 (K): CB 32.200 32.200 31.973 0.227 RESID 21 (K): H 8.320 8.320 8.241 0.079 RESID 22 (D): N 119.000 119.000 119.679 -0.679 RESID 22 (D): HA 4.270 4.270 4.520 -0.250 RESID 22 (D): C 178.500 178.500 178.778 -0.278 RESID 22 (D): CA 57.000 57.000 57.413 -0.413 RESID 22 (D): CB 41.300 41.300 40.585 0.715 RESID 22 (D): H 7.670 7.670 8.064 -0.394 RESID 23 (F): N 120.000 120.000 121.714 -1.714 RESID 23 (F): HA 4.250 4.250 4.294 -0.044 RESID 23 (F): C 177.500 177.500 176.954 0.546 RESID 23 (F): CA 60.800 60.800 60.923 -0.123 RESID 23 (F): CB 37.600 37.600 38.698 -1.098 RESID 23 (F): H 8.430 8.430 8.002 0.428 RESID 24 (V): N 120.700 120.700 118.544 2.156 RESID 24 (V): HA 2.730 2.730 2.907 -0.177 RESID 24 (V): C 178.200 178.200 178.029 0.171 RESID 24 (V): CA 66.900 66.900 66.304 0.596 RESID 24 (V): CB 32.100 32.100 30.491 1.609 RESID 24 (V): H 8.250 8.250 7.801 0.449 RESID 25 (N): N 116.700 116.700 118.856 -2.156 RESID 25 (N): HA 4.200 4.200 4.337 -0.137 RESID 25 (N): C 176.200 176.200 177.374 -1.174 RESID 25 (N): CA 56.000 56.000 56.064 -0.064 RESID 25 (N): CB 38.700 38.700 38.352 0.348 RESID 25 (N): H 8.260 8.260 7.783 0.477 RESID 26 (N): N 112.300 112.300 115.307 -3.007 RESID 26 (N): HA 4.600 4.600 4.481 0.119 RESID 26 (N): C 174.500 174.500 175.212 -0.712 RESID 26 (N): CA 53.600 53.600 55.454 -1.854 RESID 26 (N): CB 38.800 38.800 38.653 0.147 RESID 26 (N): H 8.490 8.490 7.912 0.578 RESID 27 (Y): N 113.700 113.700 116.667 -2.967 RESID 27 (Y): HA 4.830 4.830 4.615 0.215 RESID 27 (Y): C 176.500 176.500 176.465 0.035 RESID 27 (Y): CA 58.200 58.200 59.672 -1.472 RESID 27 (Y): CB 39.300 39.300 38.910 0.390 RESID 27 (Y): H 7.000 7.000 7.437 -0.437 RESID 28 (L): N 122.700 122.700 121.152 1.548 RESID 28 (L): HA 3.830 3.830 3.769 0.061 RESID 28 (L): C 179.700 179.700 178.730 0.970 RESID 28 (L): CA 58.300 58.300 57.756 0.544 RESID 28 (L): CB 41.400 41.400 41.222 0.178 RESID 28 (L): H 8.180 8.180 7.997 0.183 RESID 29 (S): N 109.300 109.300 115.453 -6.153 RESID 29 (S): HA 4.120 4.120 4.112 0.008 RESID 29 (S): C 174.000 174.000 175.388 -1.388 RESID 29 (S): CA 60.300 60.300 61.009 -0.709 RESID 29 (S): CB 63.100 63.100 62.937 0.163 RESID 29 (S): H 7.940 7.940 8.105 -0.165 RESID 30 (K): N 117.200 117.200 118.439 -1.239 RESID 30 (K): HA 4.460 4.460 4.378 0.082 RESID 30 (K): C 177.200 177.200 177.135 0.065 RESID 30 (K): CA 54.800 54.800 55.003 -0.203 RESID 30 (K): CB 33.000 33.000 32.484 0.515 RESID 30 (K): H 6.680 6.680 7.173 -0.493 RESID 31 (G): N 107.100 107.100 108.515 -1.415 RESID 31 (G): C 175.700 175.700 175.501 0.199 RESID 31 (G): CA 47.400 47.400 46.355 1.045 RESID 31 (G): H 7.660 7.660 7.873 -0.213 RESID 32 (V): N 107.300 107.300 112.986 -5.686 RESID 32 (V): HA 4.630 4.630 4.230 0.400 RESID 32 (V): C 174.800 174.800 175.509 -0.709 RESID 32 (V): CA 60.800 60.800 62.667 -1.867 RESID 32 (V): CB 32.100 32.100 32.332 -0.232 RESID 32 (V): H 6.910 6.910 7.432 -0.522 RESID 33 (V): N 122.000 122.000 119.660 2.340 RESID 33 (V): HA 4.000 4.000 4.400 -0.400 RESID 33 (V): C 174.500 174.500 175.360 -0.860 RESID 33 (V): CA 63.300 63.300 62.082 1.218 RESID 33 (V): CB 32.100 32.100 32.619 -0.519 RESID 33 (V): H 8.180 8.180 7.443 0.737 RESID 34 (D): N 128.200 128.200 126.392 1.808 RESID 34 (D): HA 4.760 4.760 4.622 0.138 RESID 34 (D): C 175.400 175.400 175.520 -0.120 RESID 34 (D): CA 55.300 55.300 56.405 -1.105 RESID 34 (D): CB 43.600 43.600 42.884 0.716 RESID 34 (D): H 9.150 9.150 8.843 0.307 RESID 35 (R): N 112.200 112.200 113.397 -1.197 RESID 35 (R): HA 4.620 4.620 4.808 -0.188 RESID 35 (R): C 172.900 172.900 173.864 -0.964 RESID 35 (R): CA 55.300 55.300 54.797 0.503 RESID 35 (R): CB 33.100 33.100 33.241 -0.141 RESID 35 (R): H 7.440 7.440 7.354 0.086 RESID 36 (L): N 120.400 120.400 122.670 -2.270 RESID 36 (L): HA 5.020 5.020 5.000 0.020 RESID 36 (L): C 174.800 174.800 175.671 -0.871 RESID 36 (L): CA 53.000 53.000 53.697 -0.696 RESID 36 (L): CB 43.900 43.900 43.750 0.150 RESID 36 (L): H 8.410 8.410 8.933 -0.523 RESID 37 (E): N 120.800 120.800 124.879 -4.079 RESID 37 (E): HA 4.930 4.930 4.696 0.234 RESID 37 (E): C 174.400 174.400 175.967 -1.567 RESID 37 (E): CA 53.300 53.300 54.970 -1.670 RESID 37 (E): CB 31.700 31.700 30.134 1.565 RESID 37 (E): H 8.470 8.470 8.525 -0.055 RESID 38 (V): N 125.600 125.600 127.677 -2.077 RESID 38 (V): HA 4.010 4.010 3.768 0.242 RESID 38 (V): C 175.500 175.500 175.147 0.353 RESID 38 (V): CA 61.400 61.400 61.820 -0.420 RESID 38 (V): CB 30.800 30.800 30.994 -0.194 RESID 38 (V): H 9.130 9.130 8.127 1.003 RESID 39 (V): N 131.700 131.700 128.994 2.706 RESID 39 (V): HA 4.180 4.180 4.138 0.042 RESID 39 (V): C 175.600 175.600 176.341 -0.741 RESID 39 (V): CA 61.700 61.700 61.089 0.611 RESID 39 (V): CB 30.800 30.800 29.484 1.316 RESID 39 (V): H 9.040 9.040 7.737 1.303 RESID 40 (N): N 125.000 125.000 125.657 -0.657 RESID 40 (N): HA 4.460 4.460 4.242 0.218 RESID 40 (N): C 173.300 173.300 174.494 -1.194 RESID 40 (N): CA 54.100 54.100 54.766 -0.666 RESID 40 (N): CB 37.000 37.000 37.271 -0.271 RESID 40 (N): H 9.060 9.060 8.929 0.131 RESID 41 (K): N 109.900 109.900 111.615 -1.715 RESID 41 (K): HA 3.240 3.240 3.759 -0.519 RESID 41 (K): C 175.000 175.000 175.868 -0.868 RESID 41 (K): CA 58.300 58.300 58.449 -0.149 RESID 41 (K): CB 30.600 30.600 31.070 -0.470 RESID 41 (K): H 9.250 9.250 7.670 1.580 RESID 42 (R): N 115.800 115.800 118.461 -2.661 RESID 42 (R): HA 4.710 4.710 4.180 0.530 RESID 42 (R): C 174.900 174.900 176.160 -1.260 RESID 42 (R): CA 57.200 57.200 58.737 -1.537 RESID 42 (R): CB 34.200 34.200 31.794 2.406 RESID 42 (R): H 8.110 8.110 7.541 0.569 RESID 43 (F): N 115.100 115.100 111.211 3.889 RESID 43 (F): HA 5.160 5.160 4.817 0.343 RESID 43 (F): C 171.200 171.200 172.692 -1.492 RESID 43 (F): CA 55.700 55.700 56.036 -0.336 RESID 43 (F): CB 41.100 41.100 40.910 0.190 RESID 43 (F): H 7.610 7.610 7.328 0.282 RESID 44 (V): N 121.200 121.200 117.977 3.223 RESID 44 (V): HA 4.590 4.590 4.255 0.335 RESID 44 (V): C 174.600 174.600 174.148 0.452 RESID 44 (V): CA 59.800 59.800 60.539 -0.739 RESID 44 (V): CB 32.900 32.900 34.695 -1.795 RESID 44 (V): H 9.030 9.030 8.504 0.526 RESID 45 (R): N 125.000 125.000 127.151 -2.151 RESID 45 (R): HA 4.960 4.960 4.742 0.218 RESID 45 (R): C 175.400 175.400 174.983 0.417 RESID 45 (R): CA 55.000 55.000 54.422 0.578 RESID 45 (R): CB 33.200 33.200 32.307 0.893 RESID 45 (R): H 9.320 9.320 8.612 0.708 RESID 46 (V): N 127.200 127.200 129.953 -2.753 RESID 46 (V): HA 4.110 4.110 4.040 0.070 RESID 46 (V): C 174.700 174.700 175.071 -0.371 RESID 46 (V): CA 62.200 62.200 62.698 -0.498 RESID 46 (V): CB 33.100 33.100 31.510 1.590 RESID 46 (V): H 8.770 8.770 8.828 -0.058 RESID 47 (T): N 120.800 120.800 124.168 -3.368 RESID 47 (T): HA 4.700 4.700 4.610 0.090 RESID 47 (T): C 174.500 174.500 174.059 0.441 RESID 47 (T): CA 61.300 61.300 62.586 -1.286 RESID 47 (T): CB 69.800 69.800 69.652 0.148 RESID 47 (T): H 8.110 8.110 8.207 -0.097 RESID 48 (F): N 125.700 125.700 125.635 0.065 RESID 48 (F): HA 5.350 5.350 5.117 0.233 RESID 48 (F): C 176.000 176.000 177.186 -1.186 RESID 48 (F): CA 57.300 57.300 57.884 -0.584 RESID 48 (F): CB 41.400 41.400 40.566 0.835 RESID 48 (F): H 9.000 9.000 9.365 -0.365 RESID 49 (T): N 118.900 118.900 114.616 4.284 RESID 49 (T): HA 4.330 4.330 4.581 -0.251 RESID 49 (T): CA 61.200 61.200 60.496 0.704 RESID 49 (T): CB 69.400 69.400 68.803 0.597 RESID 49 (T): H 8.620 8.620 8.776 -0.156 RESID 50 (P): HA 4.360 4.360 4.126 0.234 RESID 50 (P): C 177.700 177.700 177.134 0.566 RESID 50 (P): CA 64.500 64.500 63.938 0.562 RESID 50 (P): CB 31.800 31.800 30.571 1.229 RESID 51 (G): N 111.300 111.300 114.291 -2.991 RESID 51 (G): C 175.200 175.200 175.234 -0.034 RESID 51 (G): CA 45.400 45.400 45.534 -0.134 RESID 51 (G): H 8.880 8.880 8.466 0.414 RESID 52 (K): N 118.900 118.900 121.022 -2.122 RESID 52 (K): HA 4.570 4.570 4.329 0.241 RESID 52 (K): C 175.800 175.800 177.557 -1.757 RESID 52 (K): CA 54.800 54.800 56.518 -1.718 RESID 52 (K): CB 32.600 32.600 32.586 0.014 RESID 52 (K): H 8.110 8.110 8.151 -0.041 RESID 53 (T): N 114.700 114.700 116.702 -2.002 RESID 53 (T): HA 4.180 4.180 4.383 -0.203 RESID 53 (T): CA 60.400 60.400 60.610 -0.210 RESID 53 (T): CB 69.100 69.100 68.492 0.608 RESID 53 (T): H 7.700 7.700 7.821 -0.121 RESID 54 (P): HA 4.410 4.410 4.695 -0.285 RESID 54 (P): C 177.500 177.500 177.402 0.098 RESID 54 (P): CA 63.200 63.200 61.780 1.420 RESID 54 (P): CB 32.300 32.300 32.825 -0.525 RESID 55 (V): N 119.300 119.300 117.260 2.040 RESID 55 (V): HA 4.000 4.000 3.874 0.126 RESID 55 (V): C 176.000 176.000 176.780 -0.780 RESID 55 (V): CA 63.300 63.300 64.408 -1.108 RESID 55 (V): CB 32.400 32.400 31.416 0.985 RESID 55 (V): H 8.190 8.190 8.156 0.034 RESID 56 (D): N 120.300 120.300 121.181 -0.881 RESID 56 (D): HA 4.570 4.570 4.586 -0.016 RESID 56 (D): C 177.000 177.000 176.310 0.690 RESID 56 (D): CA 54.300 54.300 54.135 0.165 RESID 56 (D): CB 40.700 40.700 38.804 1.896 RESID 56 (D): H 8.170 8.170 8.426 -0.256 RESID 57 (G): N 108.300 108.300 109.378 -1.078 RESID 57 (G): C 173.700 173.700 173.629 0.071 RESID 57 (G): CA 45.800 45.800 44.706 1.095 RESID 57 (G): H 8.110 8.110 7.852 0.258 RESID 58 (Q): N 118.900 118.900 120.299 -1.399 RESID 58 (Q): HA 4.500 4.500 4.354 0.146 RESID 58 (Q): C 175.700 175.700 175.112 0.588 RESID 58 (Q): CA 56.200 56.200 55.244 0.956 RESID 58 (Q): CB 30.200 30.200 30.281 -0.081 RESID 58 (Q): H 8.070 8.070 7.486 0.584 RESID 59 (Y): N 118.800 118.800 120.243 -1.443 RESID 59 (Y): HA 5.130 5.130 5.070 0.060 RESID 59 (Y): C 177.500 177.500 175.542 1.958 RESID 59 (Y): CA 56.700 56.700 57.607 -0.907 RESID 59 (Y): CB 39.300 39.300 40.875 -1.575 RESID 59 (Y): H 8.110 8.110 8.543 -0.433 RESID 60 (V): N 115.600 115.600 115.255 0.345 RESID 60 (V): HA 5.500 5.500 4.995 0.505 RESID 60 (V): C 174.700 174.700 174.818 -0.118 RESID 60 (V): CA 60.000 60.000 60.239 -0.239 RESID 60 (V): CB 35.000 35.000 35.075 -0.075 RESID 60 (V): H 8.250 8.250 8.435 -0.185 RESID 61 (W): N 120.800 120.800 118.182 2.618 RESID 61 (W): HA 5.920 5.920 5.268 0.652 RESID 61 (W): C 172.700 172.700 173.513 -0.813 RESID 61 (W): CA 55.000 55.000 56.020 -1.020 RESID 61 (W): CB 32.900 32.900 32.364 0.536 RESID 61 (W): H 8.500 8.500 8.550 -0.050 RESID 62 (F): N 112.100 112.100 115.181 -3.081 RESID 62 (F): HA 5.040 5.040 5.023 0.017 RESID 62 (F): C 174.800 174.800 173.811 0.989 RESID 62 (F): CA 55.400 55.400 56.262 -0.862 RESID 62 (F): CB 41.900 41.900 41.779 0.121 RESID 62 (F): H 8.700 8.700 8.670 0.030 RESID 63 (N): N 120.800 120.800 120.180 0.620 RESID 63 (N): HA 5.160 5.160 4.885 0.275 RESID 63 (N): C 175.800 175.800 174.749 1.051 RESID 63 (N): CA 54.100 54.100 53.258 0.842 RESID 63 (N): CB 40.600 40.600 39.783 0.817 RESID 63 (N): H 9.340 9.340 8.865 0.475 RESID 64 (I): N 113.400 113.400 116.622 -3.222 RESID 64 (I): HA 4.650 4.650 4.565 0.085 RESID 64 (I): C 175.300 175.300 177.257 -1.957 RESID 64 (I): CA 60.100 60.100 61.200 -1.100 RESID 64 (I): CB 42.100 42.100 39.618 2.482 RESID 64 (I): H 7.820 7.820 7.722 0.098 RESID 65 (G): N 110.700 110.700 110.245 0.455 RESID 65 (G): C 174.300 174.300 175.099 -0.799 RESID 65 (G): CA 45.800 45.800 46.587 -0.787 RESID 65 (G): H 8.570 8.570 7.875 0.695 RESID 66 (S): N 113.800 113.800 120.682 -6.882 RESID 66 (S): HA 4.730 4.730 4.433 0.297 RESID 66 (S): C 175.500 175.500 175.225 0.275 RESID 66 (S): CA 56.800 56.800 58.076 -1.276 RESID 66 (S): CB 64.500 64.500 62.791 1.708 RESID 66 (S): H 7.680 7.680 7.984 -0.304 RESID 67 (V): N 127.000 127.000 126.117 0.883 RESID 67 (V): HA 3.820 3.820 3.776 0.044 RESID 67 (V): C 176.700 176.700 177.282 -0.582 RESID 67 (V): CA 66.600 66.600 65.612 0.987 RESID 67 (V): CB 31.700 31.700 31.658 0.042 RESID 67 (V): H 9.150 9.150 7.781 1.369 RESID 68 (D): N 118.800 118.800 118.830 -0.030 RESID 68 (D): HA 4.450 4.450 4.421 0.029 RESID 68 (D): C 178.700 178.700 178.153 0.547 RESID 68 (D): CA 57.300 57.300 58.544 -1.244 RESID 68 (D): CB 40.700 40.700 39.811 0.889 RESID 68 (D): H 8.320 8.320 8.811 -0.491 RESID 69 (T): N 114.500 114.500 116.872 -2.372 RESID 69 (T): HA 3.910 3.910 4.083 -0.173 RESID 69 (T): C 175.500 175.500 175.915 -0.415 RESID 69 (T): CA 65.600 65.600 65.893 -0.293 RESID 69 (T): CB 68.900 68.900 68.516 0.384 RESID 69 (T): H 7.710 7.710 7.916 -0.206 RESID 70 (F): N 122.800 122.800 122.352 0.448 RESID 70 (F): HA 4.320 4.320 3.780 0.540 RESID 70 (F): C 176.000 176.000 176.726 -0.726 RESID 70 (F): CA 60.500 60.500 61.216 -0.716 RESID 70 (F): CB 39.100 39.100 39.020 0.080 RESID 70 (F): H 7.680 7.680 8.126 -0.446 RESID 71 (E): N 118.400 118.400 118.510 -0.110 RESID 71 (E): HA 3.370 3.370 3.628 -0.258 RESID 71 (E): C 179.900 179.900 179.032 0.868 RESID 71 (E): CA 60.200 60.200 59.572 0.628 RESID 71 (E): CB 29.200 29.200 29.048 0.152 RESID 71 (E): H 8.660 8.660 8.211 0.449 RESID 72 (R): N 119.500 119.500 120.216 -0.716 RESID 72 (R): HA 4.160 4.160 4.263 -0.103 RESID 72 (R): C 179.200 179.200 178.896 0.304 RESID 72 (R): CA 59.100 59.100 58.572 0.528 RESID 72 (R): CB 30.100 30.100 30.057 0.043 RESID 72 (R): H 7.960 7.960 8.024 -0.064 RESID 73 (N): N 119.900 119.900 118.275 1.625 RESID 73 (N): HA 4.510 4.510 4.448 0.062 RESID 73 (N): C 178.100 178.100 177.837 0.263 RESID 73 (N): CA 55.500 55.500 55.982 -0.482 RESID 73 (N): CB 37.400 37.400 38.480 -1.080 RESID 73 (N): H 8.610 8.610 8.055 0.555 RESID 74 (L): N 121.900 121.900 121.823 0.077 RESID 74 (L): HA 4.250 4.250 4.258 -0.008 RESID 74 (L): C 179.100 179.100 178.359 0.741 RESID 74 (L): CA 58.300 58.300 58.335 -0.035 RESID 74 (L): CB 41.800 41.800 41.697 0.103 RESID 74 (L): H 8.720 8.720 8.130 0.590 RESID 75 (E): N 120.700 120.700 118.815 1.885 RESID 75 (E): HA 4.110 4.110 3.878 0.232 RESID 75 (E): C 178.900 178.900 179.163 -0.263 RESID 75 (E): CA 59.900 59.900 59.969 -0.069 RESID 75 (E): CB 29.300 29.300 29.433 -0.133 RESID 75 (E): H 8.070 8.070 8.347 -0.277 RESID 76 (T): N 115.700 115.700 116.494 -0.794 RESID 76 (T): HA 4.000 4.000 4.242 -0.242 RESID 76 (T): C 176.600 176.600 176.929 -0.329 RESID 76 (T): CA 66.500 66.500 66.164 0.336 RESID 76 (T): CB 69.000 69.000 68.900 0.100 RESID 76 (T): H 8.400 8.400 7.682 0.718 RESID 77 (L): N 122.200 122.200 122.593 -0.393 RESID 77 (L): HA 4.260 4.260 3.987 0.273 RESID 77 (L): C 179.200 179.200 178.396 0.804 RESID 77 (L): CA 57.300 57.300 58.405 -1.105 RESID 77 (L): CB 41.900 41.900 41.742 0.158 RESID 77 (L): H 8.330 8.330 8.343 -0.013 RESID 78 (Q): N 115.700 115.700 117.025 -1.325 RESID 78 (Q): HA 3.880 3.880 3.902 -0.022 RESID 78 (Q): C 177.600 177.600 178.663 -1.063 RESID 78 (Q): CA 61.300 61.300 58.986 2.314 RESID 78 (Q): CB 29.400 29.400 28.499 0.901 RESID 78 (Q): H 8.200 8.200 7.997 0.203 RESID 79 (Q): N 118.400 118.400 118.825 -0.425 RESID 79 (Q): HA 4.140 4.140 4.004 0.136 RESID 79 (Q): C 180.000 180.000 178.815 1.185 RESID 79 (Q): CA 59.200 59.200 58.875 0.325 RESID 79 (Q): CB 28.200 28.200 28.532 -0.332 RESID 79 (Q): H 7.980 7.980 7.835 0.145 RESID 80 (E): N 121.700 121.700 119.425 2.275 RESID 80 (E): HA 4.050 4.050 4.131 -0.081 RESID 80 (E): C 178.800 178.800 178.677 0.123 RESID 80 (E): CA 59.300 59.300 58.494 0.806 RESID 80 (E): CB 29.600 29.600 29.443 0.157 RESID 80 (E): H 8.400 8.400 7.739 0.661 RESID 81 (L): N 117.200 117.200 117.595 -0.395 RESID 81 (L): HA 4.300 4.300 4.226 0.074 RESID 81 (L): C 177.400 177.400 178.113 -0.713 RESID 81 (L): CA 55.100 55.100 55.701 -0.601 RESID 81 (L): CB 42.800 42.800 42.320 0.480 RESID 81 (L): H 8.120 8.120 8.234 -0.114 RESID 82 (G): N 108.900 108.900 106.266 2.634 RESID 82 (G): C 174.600 174.600 174.626 -0.026 RESID 82 (G): CA 46.300 46.300 45.325 0.975 RESID 82 (G): H 7.840 7.840 7.623 0.217 RESID 83 (I): N 121.900 121.900 123.298 -1.398 RESID 83 (I): HA 4.000 4.000 3.961 0.039 RESID 83 (I): C 175.300 175.300 174.608 0.692 RESID 83 (I): CA 61.500 61.500 62.040 -0.540 RESID 83 (I): CB 37.800 37.800 36.975 0.825 RESID 83 (I): H 8.250 8.250 7.863 0.387 RESID 84 (E): N 126.600 126.600 124.891 1.709 RESID 84 (E): HA 4.500 4.500 4.574 -0.074 RESID 84 (E): C 177.400 177.400 176.757 0.643 RESID 84 (E): CA 55.300 55.300 54.981 0.319 RESID 84 (E): CB 32.600 32.600 33.675 -1.075 RESID 84 (E): H 8.760 8.760 7.929 0.831 RESID 85 (G): N 109.400 109.400 111.933 -2.533 RESID 85 (G): C 176.600 176.600 175.600 1.000 RESID 85 (G): CA 47.400 47.400 47.245 0.155 RESID 85 (G): H 8.870 8.870 8.880 -0.010 RESID 86 (E): N 123.900 123.900 124.345 -0.445 RESID 86 (E): HA 4.250 4.250 4.193 0.057 RESID 86 (E): C 176.200 176.200 177.144 -0.944 RESID 86 (E): CA 57.800 57.800 57.805 -0.005 RESID 86 (E): CB 29.100 29.100 29.769 -0.669 RESID 86 (E): H 9.240 9.240 8.481 0.759 RESID 87 (N): N 115.900 115.900 115.980 -0.080 RESID 87 (N): HA 4.830 4.830 4.759 0.071 RESID 87 (N): C 174.600 174.600 174.777 -0.177 RESID 87 (N): CA 53.200 53.200 53.623 -0.423 RESID 87 (N): CB 39.400 39.400 39.182 0.218 RESID 87 (N): H 8.050 8.050 7.894 0.156 RESID 88 (R): N 119.300 119.300 122.007 -2.707 RESID 88 (R): HA 4.050 4.050 4.201 -0.151 RESID 88 (R): C 176.600 176.600 176.629 -0.029 RESID 88 (R): CA 56.600 56.600 56.657 -0.057 RESID 88 (R): CB 30.600 30.600 30.023 0.577 RESID 88 (R): H 7.230 7.230 7.251 -0.021 RESID 89 (V): N 124.700 124.700 128.671 -3.971 RESID 89 (V): HA 4.290 4.290 4.096 0.194 RESID 89 (V): CA 60.000 60.000 61.512 -1.512 RESID 89 (V): CB 33.100 33.100 31.580 1.520 RESID 89 (V): H 8.780 8.780 8.539 0.241 RESID 90 (P): HA 4.510 4.510 4.435 0.075 RESID 90 (P): C 175.100 175.100 175.219 -0.119 RESID 90 (P): CA 63.100 63.100 63.242 -0.143 RESID 90 (P): CB 32.600 32.600 32.224 0.376 RESID 91 (V): N 121.600 121.600 122.216 -0.616 RESID 91 (V): HA 4.810 4.810 4.724 0.086 RESID 91 (V): C 176.100 176.100 176.141 -0.041 RESID 91 (V): CA 61.300 61.300 61.616 -0.316 RESID 91 (V): CB 34.200 34.200 33.233 0.967 RESID 91 (V): H 8.030 8.030 8.253 -0.223 RESID 92 (V): N 124.800 124.800 128.354 -3.554 RESID 92 (V): HA 4.540 4.540 4.329 0.211 RESID 92 (V): C 173.600 173.600 174.667 -1.067 RESID 92 (V): CA 59.700 59.700 61.272 -1.572 RESID 92 (V): CB 34.900 34.900 32.909 1.991 RESID 92 (V): H 8.640 8.640 8.566 0.074 RESID 93 (Y): N 124.700 124.700 127.356 -2.656 RESID 93 (Y): HA 4.930 4.930 4.495 0.435 RESID 93 (Y): C 175.700 175.700 175.733 -0.033 RESID 93 (Y): CA 57.400 57.400 58.836 -1.436 RESID 93 (Y): CB 38.500 38.500 37.346 1.153 RESID 93 (Y): H 8.800 8.800 8.621 0.179 RESID 94 (I): N 123.100 123.100 124.890 -1.790 RESID 94 (I): HA 4.510 4.510 4.297 0.213 RESID 94 (I): C 173.700 173.700 175.148 -1.448 RESID 94 (I): CA 59.200 59.200 59.382 -0.181 RESID 94 (I): CB 41.500 41.500 38.020 3.480 RESID 94 (I): H 9.000 9.000 7.982 1.018 RESID 95 (A): N 128.000 128.000 130.861 -2.861 RESID 95 (A): HA 4.990 4.990 4.365 0.625 RESID 95 (A): C 177.000 177.000 178.019 -1.019 RESID 95 (A): CA 50.500 50.500 52.255 -1.755 RESID 95 (A): CB 20.400 20.400 18.380 2.020 RESID 95 (A): H 8.450 8.450 8.862 -0.412 RESID 96 (E): N 122.200 122.200 116.244 5.956 RESID 96 (E): HA 4.520 4.520 3.766 0.754 RESID 96 (E): C 176.000 176.000 176.626 -0.626 RESID 96 (E): CA 55.500 55.500 58.642 -3.142 RESID 96 (E): CB 32.800 32.800 28.523 4.277 RESID 96 (E): H 8.850 8.850 8.537 0.313 RESID 97 (S): N 118.600 118.600 112.720 5.880 RESID 97 (S): HA 4.430 4.430 4.165 0.265 RESID 97 (S): C 174.200 174.200 174.496 -0.296 RESID 97 (S): CA 58.500 58.500 59.384 -0.884 RESID 97 (S): CB 63.800 63.800 61.884 1.916 RESID 97 (S): H 8.650 8.650 8.368 0.282 RESID 98 (D): N 123.200 123.200 120.418 2.782 RESID 98 (D): HA 4.670 4.670 4.427 0.243 RESID 98 (D): C 175.500 175.500 176.678 -1.178 RESID 98 (D): CA 54.400 54.400 55.678 -1.278 RESID 98 (D): CB 41.400 41.400 41.139 0.261 RESID 98 (D): H 8.500 8.500 8.332 0.168 N HA C CA CB H RESID 10 (H): ----- 0.060 0.746 1.679 1.216 ----- RESID 11 (M): 0.227 -0.089 -0.729 0.473 -0.575 0.701 RESID 12 (K): 0.688 0.318 -0.677 -1.425 0.607 -0.312 RESID 13 (R): 1.805 0.009 -1.170 -1.853 0.065 0.164 RESID 14 (S): 1.708 0.244 -0.938 -1.526 1.929 -0.667 RESID 15 (G): 0.097 ----- 0.305 0.210 ----- 0.599 RESID 16 (R): 2.289 0.170 -1.923 0.943 1.691 0.012 RESID 17 (E): -1.865 -0.746 0.800 -0.465 0.707 -0.299 RESID 18 (I): -0.357 0.318 -0.694 0.193 0.925 0.336 RESID 19 (T): -1.991 0.082 -0.180 -0.143 0.396 -0.097 RESID 20 (W): -1.640 0.016 -0.634 -0.704 -0.361 0.257 RESID 21 (K): -2.167 -0.164 -0.041 -0.134 0.227 0.079 RESID 22 (D): -0.679 -0.250 -0.278 -0.413 0.715 -0.394 RESID 23 (F): -1.714 -0.044 0.546 -0.123 -1.098 0.428 RESID 24 (V): 2.156 -0.177 0.171 0.596 1.609 0.449 RESID 25 (N): -2.156 -0.137 -1.174 -0.064 0.348 0.477 RESID 26 (N): -3.007 0.119 -0.712 -1.854 0.147 0.578 RESID 27 (Y): -2.967 0.215 0.035 -1.472 0.390 -0.437 RESID 28 (L): 1.548 0.061 0.970 0.544 0.178 0.183 RESID 29 (S): -6.153 0.008 -1.388 -0.709 0.163 -0.165 RESID 30 (K): -1.239 0.082 0.065 -0.203 0.515 -0.493 RESID 31 (G): -1.415 ----- 0.199 1.045 ----- -0.213 RESID 32 (V): -5.686 0.400 -0.709 -1.867 -0.232 -0.522 RESID 33 (V): 2.340 -0.400 -0.860 1.218 -0.519 0.737 RESID 34 (D): 1.808 0.138 -0.120 -1.105 0.716 0.307 RESID 35 (R): -1.197 -0.188 -0.964 0.503 -0.141 0.086 RESID 36 (L): -2.270 0.020 -0.871 -0.696 0.150 -0.523 RESID 37 (E): -4.079 0.234 -1.567 -1.670 1.565 -0.055 RESID 38 (V): -2.077 0.242 0.353 -0.420 -0.194 1.003 RESID 39 (V): 2.706 0.042 -0.741 0.611 1.316 1.303 RESID 40 (N): -0.657 0.218 -1.194 -0.666 -0.271 0.131 RESID 41 (K): -1.715 -0.519 -0.868 -0.149 -0.470 1.580 RESID 42 (R): -2.661 0.530 -1.260 -1.537 2.406 0.569 RESID 43 (F): 3.889 0.343 -1.492 -0.336 0.190 0.282 RESID 44 (V): 3.223 0.335 0.452 -0.739 -1.795 0.526 RESID 45 (R): -2.151 0.218 0.417 0.578 0.893 0.708 RESID 46 (V): -2.753 0.070 -0.371 -0.498 1.590 -0.058 RESID 47 (T): -3.368 0.090 0.441 -1.286 0.148 -0.097 RESID 48 (F): 0.065 0.233 -1.186 -0.584 0.835 -0.365 RESID 49 (T): 4.284 -0.251 ----- 0.704 0.597 -0.156 RESID 50 (P): ----- 0.234 0.566 0.562 1.229 ----- RESID 51 (G): -2.991 ----- -0.034 -0.134 ----- 0.414 RESID 52 (K): -2.122 0.241 -1.757 -1.718 0.014 -0.041 RESID 53 (T): -2.002 -0.203 ----- -0.210 0.608 -0.121 RESID 54 (P): ----- -0.285 0.098 1.420 -0.525 ----- RESID 55 (V): 2.040 0.126 -0.780 -1.108 0.985 0.034 RESID 56 (D): -0.881 -0.016 0.690 0.165 1.896 -0.256 RESID 57 (G): -1.078 ----- 0.071 1.095 ----- 0.258 RESID 58 (Q): -1.399 0.146 0.588 0.956 -0.081 0.584 RESID 59 (Y): -1.443 0.060 1.958 -0.907 -1.575 -0.433 RESID 60 (V): 0.345 0.505 -0.118 -0.239 -0.075 -0.185 RESID 61 (W): 2.618 0.652 -0.813 -1.020 0.536 -0.050 RESID 62 (F): -3.081 0.017 0.989 -0.862 0.121 0.030 RESID 63 (N): 0.620 0.275 1.051 0.842 0.817 0.475 RESID 64 (I): -3.222 0.085 -1.957 -1.100 2.482 0.098 RESID 65 (G): 0.455 ----- -0.799 -0.787 ----- 0.695 RESID 66 (S): -6.882 0.297 0.275 -1.276 1.708 -0.304 RESID 67 (V): 0.883 0.044 -0.582 0.987 0.042 1.369 RESID 68 (D): -0.030 0.029 0.547 -1.244 0.889 -0.491 RESID 69 (T): -2.372 -0.173 -0.415 -0.293 0.384 -0.206 RESID 70 (F): 0.448 0.540 -0.726 -0.716 0.080 -0.446 RESID 71 (E): -0.110 -0.258 0.868 0.628 0.152 0.449 RESID 72 (R): -0.716 -0.103 0.304 0.528 0.043 -0.064 RESID 73 (N): 1.625 0.062 0.263 -0.482 -1.080 0.555 RESID 74 (L): 0.077 -0.008 0.741 -0.035 0.103 0.590 RESID 75 (E): 1.885 0.232 -0.263 -0.069 -0.133 -0.277 RESID 76 (T): -0.794 -0.242 -0.329 0.336 0.100 0.718 RESID 77 (L): -0.393 0.273 0.804 -1.105 0.158 -0.013 RESID 78 (Q): -1.325 -0.022 -1.063 2.314 0.901 0.203 RESID 79 (Q): -0.425 0.136 1.185 0.325 -0.332 0.145 RESID 80 (E): 2.275 -0.081 0.123 0.806 0.157 0.661 RESID 81 (L): -0.395 0.074 -0.713 -0.601 0.480 -0.114 RESID 82 (G): 2.634 ----- -0.026 0.975 ----- 0.217 RESID 83 (I): -1.398 0.039 0.692 -0.540 0.825 0.387 RESID 84 (E): 1.709 -0.074 0.643 0.319 -1.075 0.831 RESID 85 (G): -2.533 ----- 1.000 0.155 ----- -0.010 RESID 86 (E): -0.445 0.057 -0.944 -0.005 -0.669 0.759 RESID 87 (N): -0.080 0.071 -0.177 -0.423 0.218 0.156 RESID 88 (R): -2.707 -0.151 -0.029 -0.057 0.577 -0.021 RESID 89 (V): -3.971 0.194 ----- -1.512 1.520 0.241 RESID 90 (P): ----- 0.075 -0.119 -0.143 0.376 ----- RESID 91 (V): -0.616 0.086 -0.041 -0.316 0.967 -0.223 RESID 92 (V): -3.554 0.211 -1.067 -1.572 1.991 0.074 RESID 93 (Y): -2.656 0.435 -0.033 -1.436 1.153 0.179 RESID 94 (I): -1.790 0.213 -1.448 -0.181 3.480 1.018 RESID 95 (A): -2.861 0.625 -1.019 -1.755 2.020 -0.412 RESID 96 (E): 5.956 0.754 -0.626 -3.142 4.277 0.313 RESID 97 (S): 5.880 0.265 -0.296 -0.884 1.916 0.282 RESID 98 (D): 2.782 0.243 -1.178 -1.278 0.261 0.168 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 85 Average Difference: 0.578 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 82 Average Difference: -0.092 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 86 Average Difference: 0.246 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 90 Average Difference: 0.324 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 82 Average Difference: -0.543 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 85 Average Difference: -0.175 +/- 0.457 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 45.179 -1.679 RESID 10 (H): HA 4.590 4.590 4.945 -0.355 RESID 10 (H): C 175.500 175.500 173.735 1.765 RESID 10 (H): CA 56.500 56.500 54.873 1.627 RESID 10 (H): CB 30.200 30.200 30.179 0.021 RESID 11 (M): N 120.900 120.900 124.229 -3.329 RESID 11 (M): HA 4.290 4.290 4.411 -0.121 RESID 11 (M): C 176.300 176.300 176.978 -0.678 RESID 11 (M): CA 55.900 55.900 55.174 0.726 RESID 11 (M): CB 32.700 32.700 33.753 -1.053 RESID 11 (M): H 8.210 8.210 8.805 -0.595 RESID 12 (K): N 122.100 122.100 119.363 2.737 RESID 12 (K): HA 4.130 4.130 3.948 0.182 RESID 12 (K): C 176.700 176.700 176.148 0.552 RESID 12 (K): CA 56.800 56.800 58.158 -1.358 RESID 12 (K): CB 32.800 32.800 31.164 1.636 RESID 12 (K): H 8.300 8.300 8.300 0.000 RESID 13 (R): N 121.500 121.500 122.060 -0.560 RESID 13 (R): HA 4.270 4.270 4.389 -0.119 RESID 13 (R): C 176.200 176.200 176.856 -0.656 RESID 13 (R): CA 56.200 56.200 56.175 0.025 RESID 13 (R): CB 30.800 30.800 30.594 0.206 RESID 13 (R): H 8.160 8.160 7.958 0.202 RESID 14 (S): N 116.700 116.700 119.339 -2.639 RESID 14 (S): HA 4.530 4.530 4.561 -0.031 RESID 14 (S): C 173.600 173.600 174.773 -1.173 RESID 14 (S): CA 58.300 58.300 58.595 -0.295 RESID 14 (S): CB 64.100 64.100 63.569 0.531 RESID 14 (S): H 8.160 8.160 8.721 -0.561 RESID 15 (G): N 109.300 109.300 109.639 -0.339 RESID 15 (G): C 173.000 173.000 173.917 -0.917 RESID 15 (G): CA 44.700 44.700 44.826 -0.126 RESID 15 (G): H 8.100 8.100 7.808 0.292 RESID 16 (R): N 122.300 122.300 122.682 -0.382 RESID 16 (R): HA 4.530 4.530 4.288 0.242 RESID 16 (R): C 173.200 173.200 175.476 -2.276 RESID 16 (R): CA 55.300 55.300 55.854 -0.554 RESID 16 (R): CB 32.900 32.900 31.424 1.476 RESID 16 (R): H 8.460 8.460 8.638 -0.178 RESID 17 (E): N 126.800 126.800 126.528 0.272 RESID 17 (E): HA 3.220 3.220 3.945 -0.725 RESID 17 (E): C 177.000 177.000 176.392 0.608 RESID 17 (E): CA 55.000 55.000 55.552 -0.552 RESID 17 (E): CB 30.100 30.100 29.248 0.852 RESID 17 (E): H 8.190 8.190 8.418 -0.228 RESID 18 (I): N 122.600 122.600 123.183 -0.583 RESID 18 (I): HA 4.960 4.960 4.594 0.366 RESID 18 (I): C 174.600 174.600 175.391 -0.791 RESID 18 (I): CA 59.200 59.200 59.389 -0.189 RESID 18 (I): CB 41.900 41.900 40.256 1.644 RESID 18 (I): H 8.870 8.870 8.472 0.398 RESID 19 (T): N 108.700 108.700 110.775 -2.075 RESID 19 (T): HA 4.760 4.760 4.757 0.003 RESID 19 (T): C 175.400 175.400 175.542 -0.142 RESID 19 (T): CA 59.800 59.800 59.746 0.054 RESID 19 (T): CB 72.100 72.100 71.984 0.116 RESID 19 (T): H 8.140 8.140 8.577 -0.437 RESID 20 (W): N 121.900 121.900 123.538 -1.638 RESID 20 (W): HA 3.900 3.900 4.043 -0.143 RESID 20 (W): C 176.600 176.600 177.269 -0.669 RESID 20 (W): CA 60.000 60.000 61.046 -1.046 RESID 20 (W): CB 29.300 29.300 29.706 -0.406 RESID 20 (W): H 9.060 9.060 8.814 0.246 RESID 21 (K): N 116.900 116.900 118.855 -1.955 RESID 21 (K): HA 3.660 3.660 3.931 -0.271 RESID 21 (K): C 178.200 178.200 178.190 0.010 RESID 21 (K): CA 59.700 59.700 59.947 -0.247 RESID 21 (K): CB 32.200 32.200 32.040 0.160 RESID 21 (K): H 8.320 8.320 8.360 -0.040 RESID 22 (D): N 119.000 119.000 119.256 -0.256 RESID 22 (D): HA 4.270 4.270 4.474 -0.204 RESID 22 (D): C 178.500 178.500 178.840 -0.340 RESID 22 (D): CA 57.000 57.000 57.201 -0.201 RESID 22 (D): CB 41.300 41.300 40.611 0.688 RESID 22 (D): H 7.670 7.670 7.584 0.086 RESID 23 (F): N 120.000 120.000 121.864 -1.864 RESID 23 (F): HA 4.250 4.250 4.214 0.036 RESID 23 (F): C 177.500 177.500 176.747 0.753 RESID 23 (F): CA 60.800 60.800 60.878 -0.078 RESID 23 (F): CB 37.600 37.600 38.544 -0.944 RESID 23 (F): H 8.430 8.430 8.073 0.357 RESID 24 (V): N 120.700 120.700 118.173 2.527 RESID 24 (V): HA 2.730 2.730 2.957 -0.227 RESID 24 (V): C 178.200 178.200 177.977 0.223 RESID 24 (V): CA 66.900 66.900 66.174 0.726 RESID 24 (V): CB 32.100 32.100 30.757 1.343 RESID 24 (V): H 8.250 8.250 7.749 0.501 RESID 25 (N): N 116.700 116.700 116.968 -0.268 RESID 25 (N): HA 4.200 4.200 4.370 -0.170 RESID 25 (N): C 176.200 176.200 176.183 0.017 RESID 25 (N): CA 56.000 56.000 56.171 -0.171 RESID 25 (N): CB 38.700 38.700 38.720 -0.020 RESID 25 (N): H 8.260 8.260 7.898 0.362 RESID 26 (N): N 112.300 112.300 115.190 -2.890 RESID 26 (N): HA 4.600 4.600 4.388 0.212 RESID 26 (N): C 174.500 174.500 175.315 -0.815 RESID 26 (N): CA 53.600 53.600 54.934 -1.333 RESID 26 (N): CB 38.800 38.800 38.808 -0.008 RESID 26 (N): H 8.490 8.490 7.879 0.611 RESID 27 (Y): N 113.700 113.700 116.380 -2.680 RESID 27 (Y): HA 4.830 4.830 4.620 0.210 RESID 27 (Y): C 176.500 176.500 176.482 0.018 RESID 27 (Y): CA 58.200 58.200 59.461 -1.261 RESID 27 (Y): CB 39.300 39.300 38.767 0.532 RESID 27 (Y): H 7.000 7.000 7.339 -0.339 RESID 28 (L): N 122.700 122.700 121.200 1.500 RESID 28 (L): HA 3.830 3.830 3.879 -0.049 RESID 28 (L): C 179.700 179.700 178.828 0.872 RESID 28 (L): CA 58.300 58.300 57.496 0.804 RESID 28 (L): CB 41.400 41.400 41.734 -0.334 RESID 28 (L): H 8.180 8.180 8.282 -0.102 RESID 29 (S): N 109.300 109.300 114.068 -4.768 RESID 29 (S): HA 4.120 4.120 4.180 -0.060 RESID 29 (S): C 174.000 174.000 175.683 -1.683 RESID 29 (S): CA 60.300 60.300 60.772 -0.472 RESID 29 (S): CB 63.100 63.100 62.808 0.292 RESID 29 (S): H 7.940 7.940 8.316 -0.376 RESID 30 (K): N 117.200 117.200 120.004 -2.804 RESID 30 (K): HA 4.460 4.460 4.347 0.113 RESID 30 (K): C 177.200 177.200 176.486 0.714 RESID 30 (K): CA 54.800 54.800 55.861 -1.061 RESID 30 (K): CB 33.000 33.000 32.691 0.309 RESID 30 (K): H 6.680 6.680 7.280 -0.600 RESID 31 (G): N 107.100 107.100 108.219 -1.119 RESID 31 (G): C 175.700 175.700 175.292 0.408 RESID 31 (G): CA 47.400 47.400 46.164 1.236 RESID 31 (G): H 7.660 7.660 7.701 -0.041 RESID 32 (V): N 107.300 107.300 110.558 -3.258 RESID 32 (V): HA 4.630 4.630 4.358 0.272 RESID 32 (V): C 174.800 174.800 175.809 -1.009 RESID 32 (V): CA 60.800 60.800 62.162 -1.362 RESID 32 (V): CB 32.100 32.100 32.364 -0.264 RESID 32 (V): H 6.910 6.910 7.328 -0.418 RESID 33 (V): N 122.000 122.000 120.220 1.780 RESID 33 (V): HA 4.000 4.000 4.321 -0.321 RESID 33 (V): C 174.500 174.500 176.310 -1.810 RESID 33 (V): CA 63.300 63.300 61.489 1.811 RESID 33 (V): CB 32.100 32.100 32.019 0.081 RESID 33 (V): H 8.180 8.180 7.493 0.687 RESID 34 (D): N 128.200 128.200 128.288 -0.088 RESID 34 (D): HA 4.760 4.760 4.539 0.221 RESID 34 (D): C 175.400 175.400 175.433 -0.033 RESID 34 (D): CA 55.300 55.300 57.136 -1.836 RESID 34 (D): CB 43.600 43.600 42.606 0.994 RESID 34 (D): H 9.150 9.150 8.968 0.182 RESID 35 (R): N 112.200 112.200 115.510 -3.310 RESID 35 (R): HA 4.620 4.620 4.579 0.041 RESID 35 (R): C 172.900 172.900 173.826 -0.926 RESID 35 (R): CA 55.300 55.300 55.336 -0.036 RESID 35 (R): CB 33.100 33.100 33.949 -0.849 RESID 35 (R): H 7.440 7.440 7.611 -0.171 RESID 36 (L): N 120.400 120.400 124.595 -4.195 RESID 36 (L): HA 5.020 5.020 5.194 -0.174 RESID 36 (L): C 174.800 174.800 175.281 -0.481 RESID 36 (L): CA 53.000 53.000 53.684 -0.684 RESID 36 (L): CB 43.900 43.900 44.145 -0.245 RESID 36 (L): H 8.410 8.410 8.952 -0.542 RESID 37 (E): N 120.800 120.800 124.748 -3.948 RESID 37 (E): HA 4.930 4.930 4.919 0.011 RESID 37 (E): C 174.400 174.400 175.716 -1.316 RESID 37 (E): CA 53.300 53.300 54.490 -1.190 RESID 37 (E): CB 31.700 31.700 31.213 0.487 RESID 37 (E): H 8.470 8.470 8.672 -0.202 RESID 38 (V): N 125.600 125.600 127.337 -1.737 RESID 38 (V): HA 4.010 4.010 3.792 0.218 RESID 38 (V): C 175.500 175.500 174.879 0.621 RESID 38 (V): CA 61.400 61.400 61.780 -0.380 RESID 38 (V): CB 30.800 30.800 30.293 0.507 RESID 38 (V): H 9.130 9.130 8.382 0.748 RESID 39 (V): N 131.700 131.700 128.885 2.815 RESID 39 (V): HA 4.180 4.180 4.441 -0.261 RESID 39 (V): C 175.600 175.600 175.960 -0.360 RESID 39 (V): CA 61.700 61.700 60.632 1.068 RESID 39 (V): CB 30.800 30.800 30.752 0.049 RESID 39 (V): H 9.040 9.040 7.856 1.184 RESID 40 (N): N 125.000 125.000 124.763 0.237 RESID 40 (N): HA 4.460 4.460 4.208 0.252 RESID 40 (N): C 173.300 173.300 174.456 -1.156 RESID 40 (N): CA 54.100 54.100 54.830 -0.730 RESID 40 (N): CB 37.000 37.000 37.371 -0.371 RESID 40 (N): H 9.060 9.060 8.953 0.107 RESID 41 (K): N 109.900 109.900 109.788 0.112 RESID 41 (K): HA 3.240 3.240 3.784 -0.544 RESID 41 (K): C 175.000 175.000 176.033 -1.033 RESID 41 (K): CA 58.300 58.300 58.493 -0.193 RESID 41 (K): CB 30.600 30.600 30.744 -0.144 RESID 41 (K): H 9.250 9.250 8.229 1.021 RESID 42 (R): N 115.800 115.800 115.486 0.314 RESID 42 (R): HA 4.710 4.710 4.452 0.258 RESID 42 (R): C 174.900 174.900 176.637 -1.737 RESID 42 (R): CA 57.200 57.200 58.284 -1.084 RESID 42 (R): CB 34.200 34.200 31.888 2.312 RESID 42 (R): H 8.110 8.110 7.370 0.740 RESID 43 (F): N 115.100 115.100 113.028 2.072 RESID 43 (F): HA 5.160 5.160 5.088 0.072 RESID 43 (F): C 171.200 171.200 172.774 -1.574 RESID 43 (F): CA 55.700 55.700 56.017 -0.317 RESID 43 (F): CB 41.100 41.100 41.474 -0.374 RESID 43 (F): H 7.610 7.610 7.526 0.084 RESID 44 (V): N 121.200 121.200 117.686 3.514 RESID 44 (V): HA 4.590 4.590 4.281 0.309 RESID 44 (V): C 174.600 174.600 174.296 0.304 RESID 44 (V): CA 59.800 59.800 60.446 -0.646 RESID 44 (V): CB 32.900 32.900 34.825 -1.925 RESID 44 (V): H 9.030 9.030 8.380 0.650 RESID 45 (R): N 125.000 125.000 126.614 -1.614 RESID 45 (R): HA 4.960 4.960 4.877 0.083 RESID 45 (R): C 175.400 175.400 175.350 0.050 RESID 45 (R): CA 55.000 55.000 54.429 0.571 RESID 45 (R): CB 33.200 33.200 32.716 0.484 RESID 45 (R): H 9.320 9.320 8.660 0.660 RESID 46 (V): N 127.200 127.200 129.207 -2.007 RESID 46 (V): HA 4.110 4.110 4.112 -0.002 RESID 46 (V): C 174.700 174.700 174.770 -0.070 RESID 46 (V): CA 62.200 62.200 62.725 -0.525 RESID 46 (V): CB 33.100 33.100 31.372 1.728 RESID 46 (V): H 8.770 8.770 8.932 -0.162 RESID 47 (T): N 120.800 120.800 124.834 -4.034 RESID 47 (T): HA 4.700 4.700 4.882 -0.182 RESID 47 (T): C 174.500 174.500 173.691 0.809 RESID 47 (T): CA 61.300 61.300 62.345 -1.045 RESID 47 (T): CB 69.800 69.800 69.741 0.059 RESID 47 (T): H 8.110 8.110 8.519 -0.409 RESID 48 (F): N 125.700 125.700 126.284 -0.584 RESID 48 (F): HA 5.350 5.350 4.984 0.366 RESID 48 (F): C 176.000 176.000 177.062 -1.062 RESID 48 (F): CA 57.300 57.300 57.846 -0.546 RESID 48 (F): CB 41.400 41.400 40.184 1.216 RESID 48 (F): H 9.000 9.000 9.171 -0.171 RESID 49 (T): N 118.900 118.900 118.630 0.270 RESID 49 (T): HA 4.330 4.330 4.474 -0.144 RESID 49 (T): CA 61.200 61.200 61.491 -0.291 RESID 49 (T): CB 69.400 69.400 68.451 0.949 RESID 49 (T): H 8.620 8.620 8.250 0.370 RESID 50 (P): HA 4.360 4.360 4.223 0.137 RESID 50 (P): C 177.700 177.700 178.331 -0.631 RESID 50 (P): CA 64.500 64.500 65.691 -1.191 RESID 50 (P): CB 31.800 31.800 31.749 0.051 RESID 51 (G): N 111.300 111.300 103.556 7.744 RESID 51 (G): C 175.200 175.200 175.493 -0.293 RESID 51 (G): CA 45.400 45.400 45.495 -0.095 RESID 51 (G): H 8.880 8.880 8.229 0.651 RESID 52 (K): N 118.900 118.900 118.517 0.383 RESID 52 (K): HA 4.570 4.570 4.397 0.173 RESID 52 (K): C 175.800 175.800 177.006 -1.206 RESID 52 (K): CA 54.800 54.800 55.738 -0.938 RESID 52 (K): CB 32.600 32.600 32.335 0.265 RESID 52 (K): H 8.110 8.110 7.542 0.568 RESID 53 (T): N 114.700 114.700 119.408 -4.708 RESID 53 (T): HA 4.180 4.180 4.175 0.005 RESID 53 (T): CA 60.400 60.400 61.571 -1.171 RESID 53 (T): CB 69.100 69.100 68.281 0.819 RESID 53 (T): H 7.700 7.700 7.565 0.135 RESID 54 (P): HA 4.410 4.410 4.237 0.173 RESID 54 (P): C 177.500 177.500 178.069 -0.569 RESID 54 (P): CA 63.200 63.200 62.586 0.615 RESID 54 (P): CB 32.300 32.300 32.063 0.237 RESID 55 (V): N 119.300 119.300 122.651 -3.351 RESID 55 (V): HA 4.000 4.000 3.775 0.225 RESID 55 (V): C 176.000 176.000 176.557 -0.557 RESID 55 (V): CA 63.300 63.300 64.860 -1.560 RESID 55 (V): CB 32.400 32.400 31.168 1.232 RESID 55 (V): H 8.190 8.190 8.546 -0.356 RESID 56 (D): N 120.300 120.300 118.633 1.667 RESID 56 (D): HA 4.570 4.570 4.667 -0.097 RESID 56 (D): C 177.000 177.000 176.752 0.248 RESID 56 (D): CA 54.300 54.300 54.000 0.300 RESID 56 (D): CB 40.700 40.700 40.896 -0.196 RESID 56 (D): H 8.170 8.170 8.294 -0.124 RESID 57 (G): N 108.300 108.300 108.493 -0.193 RESID 57 (G): C 173.700 173.700 174.043 -0.343 RESID 57 (G): CA 45.800 45.800 45.230 0.570 RESID 57 (G): H 8.110 8.110 7.714 0.396 RESID 58 (Q): N 118.900 118.900 118.150 0.750 RESID 58 (Q): HA 4.500 4.500 3.922 0.578 RESID 58 (Q): C 175.700 175.700 174.293 1.407 RESID 58 (Q): CA 56.200 56.200 56.359 -0.159 RESID 58 (Q): CB 30.200 30.200 26.151 4.049 RESID 58 (Q): H 8.070 8.070 7.992 0.078 RESID 59 (Y): N 118.800 118.800 117.402 1.398 RESID 59 (Y): HA 5.130 5.130 4.768 0.362 RESID 59 (Y): C 177.500 177.500 176.598 0.902 RESID 59 (Y): CA 56.700 56.700 59.098 -2.398 RESID 59 (Y): CB 39.300 39.300 38.288 1.012 RESID 59 (Y): H 8.110 8.110 8.010 0.100 RESID 60 (V): N 115.600 115.600 116.998 -1.398 RESID 60 (V): HA 5.500 5.500 5.332 0.168 RESID 60 (V): C 174.700 174.700 175.225 -0.525 RESID 60 (V): CA 60.000 60.000 59.796 0.204 RESID 60 (V): CB 35.000 35.000 34.915 0.085 RESID 60 (V): H 8.250 8.250 8.236 0.014 RESID 61 (W): N 120.800 120.800 119.555 1.245 RESID 61 (W): HA 5.920 5.920 5.551 0.369 RESID 61 (W): C 172.700 172.700 173.734 -1.034 RESID 61 (W): CA 55.000 55.000 55.280 -0.280 RESID 61 (W): CB 32.900 32.900 32.783 0.117 RESID 61 (W): H 8.500 8.500 8.481 0.019 RESID 62 (F): N 112.100 112.100 115.401 -3.301 RESID 62 (F): HA 5.040 5.040 5.082 -0.042 RESID 62 (F): C 174.800 174.800 174.084 0.716 RESID 62 (F): CA 55.400 55.400 56.031 -0.631 RESID 62 (F): CB 41.900 41.900 41.407 0.493 RESID 62 (F): H 8.700 8.700 8.641 0.059 RESID 63 (N): N 120.800 120.800 121.222 -0.422 RESID 63 (N): HA 5.160 5.160 5.158 0.002 RESID 63 (N): C 175.800 175.800 175.258 0.542 RESID 63 (N): CA 54.100 54.100 54.241 -0.141 RESID 63 (N): CB 40.600 40.600 39.604 0.996 RESID 63 (N): H 9.340 9.340 8.898 0.442 RESID 64 (I): N 113.400 113.400 119.988 -6.588 RESID 64 (I): HA 4.650 4.650 4.698 -0.048 RESID 64 (I): C 175.300 175.300 175.875 -0.575 RESID 64 (I): CA 60.100 60.100 59.918 0.182 RESID 64 (I): CB 42.100 42.100 40.074 2.026 RESID 64 (I): H 7.820 7.820 8.046 -0.226 RESID 65 (G): N 110.700 110.700 111.437 -0.737 RESID 65 (G): C 174.300 174.300 174.922 -0.622 RESID 65 (G): CA 45.800 45.800 45.919 -0.119 RESID 65 (G): H 8.570 8.570 8.751 -0.181 RESID 66 (S): N 113.800 113.800 115.072 -1.272 RESID 66 (S): HA 4.730 4.730 4.625 0.105 RESID 66 (S): C 175.500 175.500 175.353 0.147 RESID 66 (S): CA 56.800 56.800 56.430 0.370 RESID 66 (S): CB 64.500 64.500 64.619 -0.119 RESID 66 (S): H 7.680 7.680 7.720 -0.040 RESID 67 (V): N 127.000 127.000 127.319 -0.319 RESID 67 (V): HA 3.820 3.820 3.897 -0.077 RESID 67 (V): C 176.700 176.700 177.322 -0.622 RESID 67 (V): CA 66.600 66.600 65.122 1.478 RESID 67 (V): CB 31.700 31.700 31.845 -0.145 RESID 67 (V): H 9.150 9.150 8.902 0.248 RESID 68 (D): N 118.800 118.800 118.672 0.128 RESID 68 (D): HA 4.450 4.450 4.351 0.099 RESID 68 (D): C 178.700 178.700 178.332 0.368 RESID 68 (D): CA 57.300 57.300 58.062 -0.762 RESID 68 (D): CB 40.700 40.700 40.295 0.405 RESID 68 (D): H 8.320 8.320 8.009 0.311 RESID 69 (T): N 114.500 114.500 116.533 -2.033 RESID 69 (T): HA 3.910 3.910 4.011 -0.101 RESID 69 (T): C 175.500 175.500 176.126 -0.626 RESID 69 (T): CA 65.600 65.600 66.172 -0.572 RESID 69 (T): CB 68.900 68.900 68.770 0.130 RESID 69 (T): H 7.710 7.710 7.476 0.234 RESID 70 (F): N 122.800 122.800 122.598 0.202 RESID 70 (F): HA 4.320 4.320 4.071 0.249 RESID 70 (F): C 176.000 176.000 177.124 -1.124 RESID 70 (F): CA 60.500 60.500 61.495 -0.994 RESID 70 (F): CB 39.100 39.100 39.081 0.019 RESID 70 (F): H 7.680 7.680 7.975 -0.295 RESID 71 (E): N 118.400 118.400 118.783 -0.383 RESID 71 (E): HA 3.370 3.370 3.783 -0.413 RESID 71 (E): C 179.900 179.900 179.405 0.495 RESID 71 (E): CA 60.200 60.200 59.646 0.554 RESID 71 (E): CB 29.200 29.200 29.111 0.089 RESID 71 (E): H 8.660 8.660 8.293 0.367 RESID 72 (R): N 119.500 119.500 119.250 0.250 RESID 72 (R): HA 4.160 4.160 4.035 0.125 RESID 72 (R): C 179.200 179.200 178.921 0.279 RESID 72 (R): CA 59.100 59.100 59.376 -0.276 RESID 72 (R): CB 30.100 30.100 30.098 0.002 RESID 72 (R): H 7.960 7.960 8.024 -0.064 RESID 73 (N): N 119.900 119.900 118.956 0.944 RESID 73 (N): HA 4.510 4.510 4.518 -0.008 RESID 73 (N): C 178.100 178.100 177.755 0.345 RESID 73 (N): CA 55.500 55.500 55.944 -0.444 RESID 73 (N): CB 37.400 37.400 37.873 -0.473 RESID 73 (N): H 8.610 8.610 8.209 0.401 RESID 74 (L): N 121.900 121.900 121.631 0.269 RESID 74 (L): HA 4.250 4.250 4.274 -0.024 RESID 74 (L): C 179.100 179.100 178.387 0.713 RESID 74 (L): CA 58.300 58.300 58.007 0.293 RESID 74 (L): CB 41.800 41.800 41.663 0.137 RESID 74 (L): H 8.720 8.720 8.174 0.546 RESID 75 (E): N 120.700 120.700 119.596 1.104 RESID 75 (E): HA 4.110 4.110 3.984 0.126 RESID 75 (E): C 178.900 178.900 179.301 -0.401 RESID 75 (E): CA 59.900 59.900 59.585 0.315 RESID 75 (E): CB 29.300 29.300 29.105 0.195 RESID 75 (E): H 8.070 8.070 8.277 -0.207 RESID 76 (T): N 115.700 115.700 117.129 -1.429 RESID 76 (T): HA 4.000 4.000 4.013 -0.013 RESID 76 (T): C 176.600 176.600 176.600 0.000 RESID 76 (T): CA 66.500 66.500 66.595 -0.095 RESID 76 (T): CB 69.000 69.000 68.955 0.045 RESID 76 (T): H 8.400 8.400 7.815 0.585 RESID 77 (L): N 122.200 122.200 122.079 0.121 RESID 77 (L): HA 4.260 4.260 4.032 0.228 RESID 77 (L): C 179.200 179.200 178.209 0.991 RESID 77 (L): CA 57.300 57.300 58.305 -1.005 RESID 77 (L): CB 41.900 41.900 41.850 0.050 RESID 77 (L): H 8.330 8.330 8.257 0.073 RESID 78 (Q): N 115.700 115.700 116.981 -1.281 RESID 78 (Q): HA 3.880 3.880 3.855 0.025 RESID 78 (Q): C 177.600 177.600 178.386 -0.786 RESID 78 (Q): CA 61.300 61.300 59.119 2.181 RESID 78 (Q): CB 29.400 29.400 28.635 0.765 RESID 78 (Q): H 8.200 8.200 8.026 0.174 RESID 79 (Q): N 118.400 118.400 117.716 0.684 RESID 79 (Q): HA 4.140 4.140 4.030 0.110 RESID 79 (Q): C 180.000 180.000 178.571 1.429 RESID 79 (Q): CA 59.200 59.200 58.562 0.638 RESID 79 (Q): CB 28.200 28.200 28.249 -0.049 RESID 79 (Q): H 7.980 7.980 7.702 0.278 RESID 80 (E): N 121.700 121.700 120.261 1.439 RESID 80 (E): HA 4.050 4.050 4.143 -0.093 RESID 80 (E): C 178.800 178.800 178.584 0.216 RESID 80 (E): CA 59.300 59.300 58.286 1.014 RESID 80 (E): CB 29.600 29.600 29.398 0.202 RESID 80 (E): H 8.400 8.400 7.750 0.650 RESID 81 (L): N 117.200 117.200 117.547 -0.347 RESID 81 (L): HA 4.300 4.300 4.248 0.052 RESID 81 (L): C 177.400 177.400 178.117 -0.717 RESID 81 (L): CA 55.100 55.100 55.582 -0.482 RESID 81 (L): CB 42.800 42.800 42.206 0.594 RESID 81 (L): H 8.120 8.120 8.079 0.041 RESID 82 (G): N 108.900 108.900 106.480 2.420 RESID 82 (G): C 174.600 174.600 174.760 -0.160 RESID 82 (G): CA 46.300 46.300 45.462 0.838 RESID 82 (G): H 7.840 7.840 7.611 0.229 RESID 83 (I): N 121.900 121.900 125.327 -3.427 RESID 83 (I): HA 4.000 4.000 3.915 0.085 RESID 83 (I): C 175.300 175.300 174.798 0.502 RESID 83 (I): CA 61.500 61.500 62.641 -1.141 RESID 83 (I): CB 37.800 37.800 36.964 0.836 RESID 83 (I): H 8.250 8.250 7.678 0.572 RESID 84 (E): N 126.600 126.600 124.910 1.690 RESID 84 (E): HA 4.500 4.500 4.490 0.010 RESID 84 (E): C 177.400 177.400 176.141 1.259 RESID 84 (E): CA 55.300 55.300 54.957 0.343 RESID 84 (E): CB 32.600 32.600 32.493 0.107 RESID 84 (E): H 8.760 8.760 8.051 0.709 RESID 85 (G): N 109.400 109.400 111.428 -2.028 RESID 85 (G): C 176.600 176.600 175.816 0.784 RESID 85 (G): CA 47.400 47.400 46.496 0.904 RESID 85 (G): H 8.870 8.870 8.665 0.205 RESID 86 (E): N 123.900 123.900 124.653 -0.753 RESID 86 (E): HA 4.250 4.250 4.189 0.061 RESID 86 (E): C 176.200 176.200 177.077 -0.877 RESID 86 (E): CA 57.800 57.800 57.955 -0.155 RESID 86 (E): CB 29.100 29.100 29.335 -0.235 RESID 86 (E): H 9.240 9.240 8.869 0.371 RESID 87 (N): N 115.900 115.900 116.321 -0.421 RESID 87 (N): HA 4.830 4.830 4.772 0.058 RESID 87 (N): C 174.600 174.600 175.365 -0.765 RESID 87 (N): CA 53.200 53.200 53.560 -0.360 RESID 87 (N): CB 39.400 39.400 38.582 0.818 RESID 87 (N): H 8.050 8.050 7.722 0.328 RESID 88 (R): N 119.300 119.300 119.024 0.276 RESID 88 (R): HA 4.050 4.050 4.287 -0.237 RESID 88 (R): C 176.600 176.600 176.332 0.268 RESID 88 (R): CA 56.600 56.600 56.421 0.179 RESID 88 (R): CB 30.600 30.600 30.921 -0.321 RESID 88 (R): H 7.230 7.230 7.381 -0.151 RESID 89 (V): N 124.700 124.700 124.891 -0.191 RESID 89 (V): HA 4.290 4.290 4.261 0.029 RESID 89 (V): CA 60.000 60.000 60.475 -0.475 RESID 89 (V): CB 33.100 33.100 31.843 1.257 RESID 89 (V): H 8.780 8.780 8.449 0.331 RESID 90 (P): HA 4.510 4.510 4.471 0.039 RESID 90 (P): C 175.100 175.100 175.322 -0.222 RESID 90 (P): CA 63.100 63.100 63.010 0.090 RESID 90 (P): CB 32.600 32.600 32.409 0.191 RESID 91 (V): N 121.600 121.600 123.991 -2.391 RESID 91 (V): HA 4.810 4.810 4.989 -0.179 RESID 91 (V): C 176.100 176.100 176.073 0.027 RESID 91 (V): CA 61.300 61.300 61.464 -0.164 RESID 91 (V): CB 34.200 34.200 33.219 0.981 RESID 91 (V): H 8.030 8.030 8.333 -0.303 RESID 92 (V): N 124.800 124.800 128.298 -3.498 RESID 92 (V): HA 4.540 4.540 4.335 0.204 RESID 92 (V): C 173.600 173.600 174.570 -0.970 RESID 92 (V): CA 59.700 59.700 60.979 -1.279 RESID 92 (V): CB 34.900 34.900 34.691 0.209 RESID 92 (V): H 8.640 8.640 8.572 0.068 RESID 93 (Y): N 124.700 124.700 126.819 -2.119 RESID 93 (Y): HA 4.930 4.930 4.776 0.154 RESID 93 (Y): C 175.700 175.700 176.050 -0.350 RESID 93 (Y): CA 57.400 57.400 57.910 -0.510 RESID 93 (Y): CB 38.500 38.500 38.463 0.037 RESID 93 (Y): H 8.800 8.800 8.592 0.208 RESID 94 (I): N 123.100 123.100 126.425 -3.325 RESID 94 (I): HA 4.510 4.510 4.298 0.212 RESID 94 (I): C 173.700 173.700 174.742 -1.042 RESID 94 (I): CA 59.200 59.200 59.269 -0.069 RESID 94 (I): CB 41.500 41.500 39.610 1.890 RESID 94 (I): H 9.000 9.000 8.139 0.861 RESID 95 (A): N 128.000 128.000 129.965 -1.965 RESID 95 (A): HA 4.990 4.990 4.701 0.289 RESID 95 (A): C 177.000 177.000 177.138 -0.138 RESID 95 (A): CA 50.500 50.500 50.299 0.201 RESID 95 (A): CB 20.400 20.400 19.120 1.280 RESID 95 (A): H 8.450 8.450 8.518 -0.068 RESID 96 (E): N 122.200 122.200 125.051 -2.851 RESID 96 (E): HA 4.520 4.520 4.112 0.408 RESID 96 (E): C 176.000 176.000 175.586 0.414 RESID 96 (E): CA 55.500 55.500 56.496 -0.996 RESID 96 (E): CB 32.800 32.800 29.359 3.441 RESID 96 (E): H 8.850 8.850 8.315 0.535 RESID 97 (S): N 118.600 118.600 120.306 -1.706 RESID 97 (S): HA 4.430 4.430 4.704 -0.274 RESID 97 (S): C 174.200 174.200 174.023 0.177 RESID 97 (S): CA 58.500 58.500 57.541 0.959 RESID 97 (S): CB 63.800 63.800 64.394 -0.594 RESID 97 (S): H 8.650 8.650 8.311 0.339 RESID 98 (D): N 123.200 123.200 123.692 -0.492 RESID 98 (D): HA 4.670 4.670 4.450 0.220 RESID 98 (D): C 175.500 175.500 176.769 -1.269 RESID 98 (D): CA 54.400 54.400 55.712 -1.312 RESID 98 (D): CB 41.400 41.400 41.538 -0.138 RESID 98 (D): H 8.500 8.500 8.225 0.275 N HA C CA CB H RESID 10 (H): ----- -0.355 1.765 1.627 0.021 ----- RESID 11 (M): -3.329 -0.121 -0.678 0.726 -1.053 -0.595 RESID 12 (K): 2.737 0.182 0.552 -1.358 1.636 0.000 RESID 13 (R): -0.560 -0.119 -0.656 0.025 0.206 0.202 RESID 14 (S): -2.639 -0.031 -1.173 -0.295 0.531 -0.561 RESID 15 (G): -0.339 ----- -0.917 -0.126 ----- 0.292 RESID 16 (R): -0.382 0.242 -2.276 -0.554 1.476 -0.178 RESID 17 (E): 0.272 -0.725 0.608 -0.552 0.852 -0.228 RESID 18 (I): -0.583 0.366 -0.791 -0.189 1.644 0.398 RESID 19 (T): -2.075 0.003 -0.142 0.054 0.116 -0.437 RESID 20 (W): -1.638 -0.143 -0.669 -1.046 -0.406 0.246 RESID 21 (K): -1.955 -0.271 0.010 -0.247 0.160 -0.040 RESID 22 (D): -0.256 -0.204 -0.340 -0.201 0.688 0.086 RESID 23 (F): -1.864 0.036 0.753 -0.078 -0.944 0.357 RESID 24 (V): 2.527 -0.227 0.223 0.726 1.343 0.501 RESID 25 (N): -0.268 -0.170 0.017 -0.171 -0.020 0.362 RESID 26 (N): -2.890 0.212 -0.815 -1.333 -0.008 0.611 RESID 27 (Y): -2.680 0.210 0.018 -1.261 0.532 -0.339 RESID 28 (L): 1.500 -0.049 0.872 0.804 -0.334 -0.102 RESID 29 (S): -4.768 -0.060 -1.683 -0.472 0.292 -0.376 RESID 30 (K): -2.804 0.113 0.714 -1.061 0.309 -0.600 RESID 31 (G): -1.119 ----- 0.408 1.236 ----- -0.041 RESID 32 (V): -3.258 0.272 -1.009 -1.362 -0.264 -0.418 RESID 33 (V): 1.780 -0.321 -1.810 1.811 0.081 0.687 RESID 34 (D): -0.088 0.221 -0.033 -1.836 0.994 0.182 RESID 35 (R): -3.310 0.041 -0.926 -0.036 -0.849 -0.171 RESID 36 (L): -4.195 -0.174 -0.481 -0.684 -0.245 -0.542 RESID 37 (E): -3.948 0.011 -1.316 -1.190 0.487 -0.202 RESID 38 (V): -1.737 0.218 0.621 -0.380 0.507 0.748 RESID 39 (V): 2.815 -0.261 -0.360 1.068 0.049 1.184 RESID 40 (N): 0.237 0.252 -1.156 -0.730 -0.371 0.107 RESID 41 (K): 0.112 -0.544 -1.033 -0.193 -0.144 1.021 RESID 42 (R): 0.314 0.258 -1.737 -1.084 2.312 0.740 RESID 43 (F): 2.072 0.072 -1.574 -0.317 -0.374 0.084 RESID 44 (V): 3.514 0.309 0.304 -0.646 -1.925 0.650 RESID 45 (R): -1.614 0.083 0.050 0.571 0.484 0.660 RESID 46 (V): -2.007 -0.002 -0.070 -0.525 1.728 -0.162 RESID 47 (T): -4.034 -0.182 0.809 -1.045 0.059 -0.409 RESID 48 (F): -0.584 0.366 -1.062 -0.546 1.216 -0.171 RESID 49 (T): 0.270 -0.144 ----- -0.291 0.949 0.370 RESID 50 (P): ----- 0.137 -0.631 -1.191 0.051 ----- RESID 51 (G): 7.744 ----- -0.293 -0.095 ----- 0.651 RESID 52 (K): 0.383 0.173 -1.206 -0.938 0.265 0.568 RESID 53 (T): -4.708 0.005 ----- -1.171 0.819 0.135 RESID 54 (P): ----- 0.173 -0.569 0.615 0.237 ----- RESID 55 (V): -3.351 0.225 -0.557 -1.560 1.232 -0.356 RESID 56 (D): 1.667 -0.097 0.248 0.300 -0.196 -0.124 RESID 57 (G): -0.193 ----- -0.343 0.570 ----- 0.396 RESID 58 (Q): 0.750 0.578 1.407 -0.159 4.049 0.078 RESID 59 (Y): 1.398 0.362 0.902 -2.398 1.012 0.100 RESID 60 (V): -1.398 0.168 -0.525 0.204 0.085 0.014 RESID 61 (W): 1.245 0.369 -1.034 -0.280 0.117 0.019 RESID 62 (F): -3.301 -0.042 0.716 -0.631 0.493 0.059 RESID 63 (N): -0.422 0.002 0.542 -0.141 0.996 0.442 RESID 64 (I): -6.588 -0.048 -0.575 0.182 2.026 -0.226 RESID 65 (G): -0.737 ----- -0.622 -0.119 ----- -0.181 RESID 66 (S): -1.272 0.105 0.147 0.370 -0.119 -0.040 RESID 67 (V): -0.319 -0.077 -0.622 1.478 -0.145 0.248 RESID 68 (D): 0.128 0.099 0.368 -0.762 0.405 0.311 RESID 69 (T): -2.033 -0.101 -0.626 -0.572 0.130 0.234 RESID 70 (F): 0.202 0.249 -1.124 -0.994 0.019 -0.295 RESID 71 (E): -0.383 -0.413 0.495 0.554 0.089 0.367 RESID 72 (R): 0.250 0.125 0.279 -0.276 0.002 -0.064 RESID 73 (N): 0.944 -0.008 0.345 -0.444 -0.473 0.401 RESID 74 (L): 0.269 -0.024 0.713 0.293 0.137 0.546 RESID 75 (E): 1.104 0.126 -0.401 0.315 0.195 -0.207 RESID 76 (T): -1.429 -0.013 0.000 -0.095 0.045 0.585 RESID 77 (L): 0.121 0.228 0.991 -1.005 0.050 0.073 RESID 78 (Q): -1.281 0.025 -0.786 2.181 0.765 0.174 RESID 79 (Q): 0.684 0.110 1.429 0.638 -0.049 0.278 RESID 80 (E): 1.439 -0.093 0.216 1.014 0.202 0.650 RESID 81 (L): -0.347 0.052 -0.717 -0.482 0.594 0.041 RESID 82 (G): 2.420 ----- -0.160 0.838 ----- 0.229 RESID 83 (I): -3.427 0.085 0.502 -1.141 0.836 0.572 RESID 84 (E): 1.690 0.010 1.259 0.343 0.107 0.709 RESID 85 (G): -2.028 ----- 0.784 0.904 ----- 0.205 RESID 86 (E): -0.753 0.061 -0.877 -0.155 -0.235 0.371 RESID 87 (N): -0.421 0.058 -0.765 -0.360 0.818 0.328 RESID 88 (R): 0.276 -0.237 0.268 0.179 -0.321 -0.151 RESID 89 (V): -0.191 0.029 ----- -0.475 1.257 0.331 RESID 90 (P): ----- 0.039 -0.222 0.090 0.191 ----- RESID 91 (V): -2.391 -0.179 0.027 -0.164 0.981 -0.303 RESID 92 (V): -3.498 0.204 -0.970 -1.279 0.209 0.068 RESID 93 (Y): -2.119 0.154 -0.350 -0.510 0.037 0.208 RESID 94 (I): -3.325 0.212 -1.042 -0.069 1.890 0.861 RESID 95 (A): -1.965 0.289 -0.138 0.201 1.280 -0.068 RESID 96 (E): -2.851 0.408 0.414 -0.996 3.441 0.535 RESID 97 (S): -1.706 -0.274 0.177 0.959 -0.594 0.339 RESID 98 (D): -0.492 0.220 -1.269 -1.312 -0.138 0.275 DATA CS_STAT_INFO N RMS: 2.306 ppm Count: 85 Average Difference: 0.788 +/- 2.180 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 82 Average Difference: -0.035 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 86 Average Difference: 0.223 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 90 Average Difference: 0.227 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 82 Average Difference: -0.421 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 85 Average Difference: -0.157 +/- 0.384 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 45.100 -1.600 RESID 10 (H): HA 4.590 4.590 4.737 -0.147 RESID 10 (H): C 175.500 175.500 174.941 0.559 RESID 10 (H): CA 56.500 56.500 55.079 1.421 RESID 10 (H): CB 30.200 30.200 28.992 1.208 RESID 11 (M): N 120.900 120.900 121.967 -1.067 RESID 11 (M): HA 4.290 4.290 4.149 0.141 RESID 11 (M): C 176.300 176.300 176.006 0.294 RESID 11 (M): CA 55.900 55.900 56.227 -0.327 RESID 11 (M): CB 32.700 32.700 31.378 1.322 RESID 11 (M): H 8.210 8.210 8.336 -0.126 RESID 12 (K): N 122.100 122.100 123.672 -1.572 RESID 12 (K): HA 4.130 4.130 4.484 -0.354 RESID 12 (K): C 176.700 176.700 175.624 1.076 RESID 12 (K): CA 56.800 56.800 55.456 1.344 RESID 12 (K): CB 32.800 32.800 33.607 -0.807 RESID 12 (K): H 8.300 8.300 8.107 0.193 RESID 13 (R): N 121.500 121.500 127.477 -5.977 RESID 13 (R): HA 4.270 4.270 4.354 -0.084 RESID 13 (R): C 176.200 176.200 175.847 0.353 RESID 13 (R): CA 56.200 56.200 55.712 0.488 RESID 13 (R): CB 30.800 30.800 29.968 0.832 RESID 13 (R): H 8.160 8.160 8.796 -0.636 RESID 14 (S): N 116.700 116.700 121.752 -5.052 RESID 14 (S): HA 4.530 4.530 4.389 0.141 RESID 14 (S): C 173.600 173.600 174.831 -1.231 RESID 14 (S): CA 58.300 58.300 58.227 0.073 RESID 14 (S): CB 64.100 64.100 62.618 1.482 RESID 14 (S): H 8.160 8.160 8.235 -0.075 RESID 15 (G): N 109.300 109.300 113.699 -4.399 RESID 15 (G): C 173.000 173.000 174.307 -1.307 RESID 15 (G): CA 44.700 44.700 45.917 -1.217 RESID 15 (G): H 8.100 8.100 8.372 -0.272 RESID 16 (R): N 122.300 122.300 121.483 0.817 RESID 16 (R): HA 4.530 4.530 4.741 -0.211 RESID 16 (R): C 173.200 173.200 174.301 -1.101 RESID 16 (R): CA 55.300 55.300 54.644 0.656 RESID 16 (R): CB 32.900 32.900 31.998 0.902 RESID 16 (R): H 8.460 8.460 8.178 0.282 RESID 17 (E): N 126.800 126.800 126.200 0.600 RESID 17 (E): HA 3.220 3.220 4.116 -0.896 RESID 17 (E): C 177.000 177.000 176.168 0.832 RESID 17 (E): CA 55.000 55.000 55.087 -0.087 RESID 17 (E): CB 30.100 30.100 29.931 0.169 RESID 17 (E): H 8.190 8.190 8.477 -0.287 RESID 18 (I): N 122.600 122.600 123.065 -0.465 RESID 18 (I): HA 4.960 4.960 4.706 0.254 RESID 18 (I): C 174.600 174.600 175.211 -0.611 RESID 18 (I): CA 59.200 59.200 58.947 0.253 RESID 18 (I): CB 41.900 41.900 40.116 1.784 RESID 18 (I): H 8.870 8.870 8.682 0.188 RESID 19 (T): N 108.700 108.700 110.140 -1.440 RESID 19 (T): HA 4.760 4.760 4.558 0.202 RESID 19 (T): C 175.400 175.400 175.762 -0.362 RESID 19 (T): CA 59.800 59.800 60.700 -0.900 RESID 19 (T): CB 72.100 72.100 71.190 0.910 RESID 19 (T): H 8.140 8.140 8.114 0.026 RESID 20 (W): N 121.900 121.900 125.921 -4.021 RESID 20 (W): HA 3.900 3.900 4.024 -0.124 RESID 20 (W): C 176.600 176.600 177.302 -0.702 RESID 20 (W): CA 60.000 60.000 60.982 -0.982 RESID 20 (W): CB 29.300 29.300 29.549 -0.249 RESID 20 (W): H 9.060 9.060 8.736 0.324 RESID 21 (K): N 116.900 116.900 118.842 -1.942 RESID 21 (K): HA 3.660 3.660 3.824 -0.164 RESID 21 (K): C 178.200 178.200 178.108 0.092 RESID 21 (K): CA 59.700 59.700 59.906 -0.206 RESID 21 (K): CB 32.200 32.200 31.782 0.418 RESID 21 (K): H 8.320 8.320 8.185 0.135 RESID 22 (D): N 119.000 119.000 118.772 0.228 RESID 22 (D): HA 4.270 4.270 4.367 -0.097 RESID 22 (D): C 178.500 178.500 178.484 0.016 RESID 22 (D): CA 57.000 57.000 57.151 -0.152 RESID 22 (D): CB 41.300 41.300 40.885 0.415 RESID 22 (D): H 7.670 7.670 7.699 -0.029 RESID 23 (F): N 120.000 120.000 121.353 -1.353 RESID 23 (F): HA 4.250 4.250 4.436 -0.186 RESID 23 (F): C 177.500 177.500 176.774 0.726 RESID 23 (F): CA 60.800 60.800 60.857 -0.057 RESID 23 (F): CB 37.600 37.600 38.824 -1.224 RESID 23 (F): H 8.430 8.430 8.059 0.371 RESID 24 (V): N 120.700 120.700 118.824 1.876 RESID 24 (V): HA 2.730 2.730 2.936 -0.206 RESID 24 (V): C 178.200 178.200 178.044 0.156 RESID 24 (V): CA 66.900 66.900 66.375 0.525 RESID 24 (V): CB 32.100 32.100 30.692 1.408 RESID 24 (V): H 8.250 8.250 7.814 0.436 RESID 25 (N): N 116.700 116.700 115.468 1.232 RESID 25 (N): HA 4.200 4.200 4.343 -0.143 RESID 25 (N): C 176.200 176.200 176.086 0.114 RESID 25 (N): CA 56.000 56.000 55.615 0.385 RESID 25 (N): CB 38.700 38.700 38.443 0.258 RESID 25 (N): H 8.260 8.260 7.777 0.483 RESID 26 (N): N 112.300 112.300 115.656 -3.356 RESID 26 (N): HA 4.600 4.600 4.477 0.123 RESID 26 (N): C 174.500 174.500 175.313 -0.813 RESID 26 (N): CA 53.600 53.600 54.319 -0.719 RESID 26 (N): CB 38.800 38.800 39.360 -0.560 RESID 26 (N): H 8.490 8.490 7.700 0.790 RESID 27 (Y): N 113.700 113.700 117.181 -3.481 RESID 27 (Y): HA 4.830 4.830 4.660 0.170 RESID 27 (Y): C 176.500 176.500 176.993 -0.493 RESID 27 (Y): CA 58.200 58.200 59.894 -1.694 RESID 27 (Y): CB 39.300 39.300 39.564 -0.264 RESID 27 (Y): H 7.000 7.000 7.350 -0.350 RESID 28 (L): N 122.700 122.700 120.865 1.835 RESID 28 (L): HA 3.830 3.830 3.843 -0.013 RESID 28 (L): C 179.700 179.700 179.255 0.445 RESID 28 (L): CA 58.300 58.300 58.230 0.070 RESID 28 (L): CB 41.400 41.400 41.940 -0.540 RESID 28 (L): H 8.180 8.180 8.075 0.105 RESID 29 (S): N 109.300 109.300 115.611 -6.311 RESID 29 (S): HA 4.120 4.120 4.179 -0.059 RESID 29 (S): C 174.000 174.000 175.303 -1.303 RESID 29 (S): CA 60.300 60.300 60.953 -0.653 RESID 29 (S): CB 63.100 63.100 63.016 0.084 RESID 29 (S): H 7.940 7.940 8.154 -0.214 RESID 30 (K): N 117.200 117.200 118.821 -1.621 RESID 30 (K): HA 4.460 4.460 4.477 -0.017 RESID 30 (K): C 177.200 177.200 176.764 0.436 RESID 30 (K): CA 54.800 54.800 54.889 -0.089 RESID 30 (K): CB 33.000 33.000 32.501 0.499 RESID 30 (K): H 6.680 6.680 7.140 -0.460 RESID 31 (G): N 107.100 107.100 107.761 -0.661 RESID 31 (G): C 175.700 175.700 174.860 0.840 RESID 31 (G): CA 47.400 47.400 46.361 1.039 RESID 31 (G): H 7.660 7.660 7.901 -0.241 RESID 32 (V): N 107.300 107.300 112.964 -5.664 RESID 32 (V): HA 4.630 4.630 4.390 0.240 RESID 32 (V): C 174.800 174.800 175.604 -0.804 RESID 32 (V): CA 60.800 60.800 61.892 -1.092 RESID 32 (V): CB 32.100 32.100 32.174 -0.074 RESID 32 (V): H 6.910 6.910 7.431 -0.521 RESID 33 (V): N 122.000 122.000 120.336 1.664 RESID 33 (V): HA 4.000 4.000 4.384 -0.384 RESID 33 (V): C 174.500 174.500 175.180 -0.680 RESID 33 (V): CA 63.300 63.300 62.084 1.216 RESID 33 (V): CB 32.100 32.100 32.818 -0.718 RESID 33 (V): H 8.180 8.180 7.462 0.718 RESID 34 (D): N 128.200 128.200 126.837 1.363 RESID 34 (D): HA 4.760 4.760 4.653 0.107 RESID 34 (D): C 175.400 175.400 175.633 -0.233 RESID 34 (D): CA 55.300 55.300 56.468 -1.168 RESID 34 (D): CB 43.600 43.600 42.881 0.719 RESID 34 (D): H 9.150 9.150 9.000 0.150 RESID 35 (R): N 112.200 112.200 113.859 -1.659 RESID 35 (R): HA 4.620 4.620 4.750 -0.130 RESID 35 (R): C 172.900 172.900 173.904 -1.004 RESID 35 (R): CA 55.300 55.300 54.844 0.455 RESID 35 (R): CB 33.100 33.100 33.420 -0.320 RESID 35 (R): H 7.440 7.440 7.517 -0.077 RESID 36 (L): N 120.400 120.400 122.513 -2.113 RESID 36 (L): HA 5.020 5.020 5.067 -0.047 RESID 36 (L): C 174.800 174.800 175.642 -0.842 RESID 36 (L): CA 53.000 53.000 53.650 -0.650 RESID 36 (L): CB 43.900 43.900 43.483 0.417 RESID 36 (L): H 8.410 8.410 8.884 -0.474 RESID 37 (E): N 120.800 120.800 125.295 -4.495 RESID 37 (E): HA 4.930 4.930 4.483 0.447 RESID 37 (E): C 174.400 174.400 175.652 -1.252 RESID 37 (E): CA 53.300 53.300 55.365 -2.065 RESID 37 (E): CB 31.700 31.700 29.870 1.830 RESID 37 (E): H 8.470 8.470 8.546 -0.076 RESID 38 (V): N 125.600 125.600 127.370 -1.770 RESID 38 (V): HA 4.010 4.010 3.834 0.176 RESID 38 (V): C 175.500 175.500 175.035 0.465 RESID 38 (V): CA 61.400 61.400 61.132 0.268 RESID 38 (V): CB 30.800 30.800 29.949 0.851 RESID 38 (V): H 9.130 9.130 8.326 0.804 RESID 39 (V): N 131.700 131.700 127.997 3.703 RESID 39 (V): HA 4.180 4.180 3.876 0.304 RESID 39 (V): C 175.600 175.600 176.175 -0.575 RESID 39 (V): CA 61.700 61.700 61.338 0.362 RESID 39 (V): CB 30.800 30.800 30.285 0.515 RESID 39 (V): H 9.040 9.040 7.552 1.488 RESID 40 (N): N 125.000 125.000 124.829 0.171 RESID 40 (N): HA 4.460 4.460 4.221 0.239 RESID 40 (N): C 173.300 173.300 174.492 -1.192 RESID 40 (N): CA 54.100 54.100 54.290 -0.190 RESID 40 (N): CB 37.000 37.000 38.092 -1.092 RESID 40 (N): H 9.060 9.060 9.022 0.038 RESID 41 (K): N 109.900 109.900 111.635 -1.735 RESID 41 (K): HA 3.240 3.240 3.853 -0.613 RESID 41 (K): C 175.000 175.000 175.421 -0.421 RESID 41 (K): CA 58.300 58.300 58.069 0.231 RESID 41 (K): CB 30.600 30.600 30.512 0.088 RESID 41 (K): H 9.250 9.250 7.815 1.435 RESID 42 (R): N 115.800 115.800 117.820 -2.020 RESID 42 (R): HA 4.710 4.710 4.472 0.238 RESID 42 (R): C 174.900 174.900 175.123 -0.223 RESID 42 (R): CA 57.200 57.200 57.469 -0.269 RESID 42 (R): CB 34.200 34.200 33.006 1.194 RESID 42 (R): H 8.110 8.110 7.514 0.596 RESID 43 (F): N 115.100 115.100 113.616 1.484 RESID 43 (F): HA 5.160 5.160 5.068 0.092 RESID 43 (F): C 171.200 171.200 172.571 -1.371 RESID 43 (F): CA 55.700 55.700 55.889 -0.189 RESID 43 (F): CB 41.100 41.100 41.838 -0.738 RESID 43 (F): H 7.610 7.610 7.619 -0.009 RESID 44 (V): N 121.200 121.200 118.967 2.233 RESID 44 (V): HA 4.590 4.590 3.928 0.662 RESID 44 (V): C 174.600 174.600 174.421 0.179 RESID 44 (V): CA 59.800 59.800 60.450 -0.650 RESID 44 (V): CB 32.900 32.900 33.320 -0.420 RESID 44 (V): H 9.030 9.030 8.530 0.500 RESID 45 (R): N 125.000 125.000 127.618 -2.618 RESID 45 (R): HA 4.960 4.960 4.563 0.397 RESID 45 (R): C 175.400 175.400 174.680 0.720 RESID 45 (R): CA 55.000 55.000 53.528 1.472 RESID 45 (R): CB 33.200 33.200 31.790 1.410 RESID 45 (R): H 9.320 9.320 8.353 0.967 RESID 46 (V): N 127.200 127.200 128.964 -1.764 RESID 46 (V): HA 4.110 4.110 3.970 0.140 RESID 46 (V): C 174.700 174.700 174.744 -0.044 RESID 46 (V): CA 62.200 62.200 62.652 -0.452 RESID 46 (V): CB 33.100 33.100 31.233 1.867 RESID 46 (V): H 8.770 8.770 8.461 0.309 RESID 47 (T): N 120.800 120.800 124.588 -3.788 RESID 47 (T): HA 4.700 4.700 4.580 0.120 RESID 47 (T): C 174.500 174.500 173.581 0.919 RESID 47 (T): CA 61.300 61.300 62.254 -0.954 RESID 47 (T): CB 69.800 69.800 69.524 0.276 RESID 47 (T): H 8.110 8.110 8.333 -0.223 RESID 48 (F): N 125.700 125.700 126.104 -0.404 RESID 48 (F): HA 5.350 5.350 5.032 0.318 RESID 48 (F): C 176.000 176.000 177.212 -1.212 RESID 48 (F): CA 57.300 57.300 56.791 0.509 RESID 48 (F): CB 41.400 41.400 40.124 1.276 RESID 48 (F): H 9.000 9.000 9.057 -0.057 RESID 49 (T): N 118.900 118.900 116.521 2.379 RESID 49 (T): HA 4.330 4.330 4.472 -0.142 RESID 49 (T): CA 61.200 61.200 60.831 0.369 RESID 49 (T): CB 69.400 69.400 68.552 0.848 RESID 49 (T): H 8.620 8.620 8.638 -0.018 RESID 50 (P): HA 4.360 4.360 4.130 0.230 RESID 50 (P): C 177.700 177.700 177.772 -0.072 RESID 50 (P): CA 64.500 64.500 64.319 0.181 RESID 50 (P): CB 31.800 31.800 30.958 0.842 RESID 51 (G): N 111.300 111.300 113.268 -1.968 RESID 51 (G): C 175.200 175.200 174.964 0.236 RESID 51 (G): CA 45.400 45.400 45.200 0.200 RESID 51 (G): H 8.880 8.880 8.694 0.186 RESID 52 (K): N 118.900 118.900 120.466 -1.566 RESID 52 (K): HA 4.570 4.570 4.522 0.048 RESID 52 (K): C 175.800 175.800 175.192 0.608 RESID 52 (K): CA 54.800 54.800 55.489 -0.689 RESID 52 (K): CB 32.600 32.600 33.563 -0.964 RESID 52 (K): H 8.110 8.110 7.991 0.119 RESID 53 (T): N 114.700 114.700 117.765 -3.065 RESID 53 (T): HA 4.180 4.180 4.256 -0.076 RESID 53 (T): CA 60.400 60.400 59.651 0.749 RESID 53 (T): CB 69.100 69.100 68.978 0.122 RESID 53 (T): H 7.700 7.700 7.591 0.109 RESID 54 (P): HA 4.410 4.410 4.393 0.017 RESID 54 (P): C 177.500 177.500 176.929 0.571 RESID 54 (P): CA 63.200 63.200 62.228 0.972 RESID 54 (P): CB 32.300 32.300 32.636 -0.336 RESID 55 (V): N 119.300 119.300 122.704 -3.404 RESID 55 (V): HA 4.000 4.000 3.735 0.265 RESID 55 (V): C 176.000 176.000 176.066 -0.066 RESID 55 (V): CA 63.300 63.300 64.466 -1.166 RESID 55 (V): CB 32.400 32.400 31.996 0.404 RESID 55 (V): H 8.190 8.190 8.524 -0.334 RESID 56 (D): N 120.300 120.300 118.483 1.817 RESID 56 (D): HA 4.570 4.570 4.584 -0.014 RESID 56 (D): C 177.000 177.000 178.598 -1.598 RESID 56 (D): CA 54.300 54.300 56.314 -2.014 RESID 56 (D): CB 40.700 40.700 40.805 -0.105 RESID 56 (D): H 8.170 8.170 8.530 -0.360 RESID 57 (G): N 108.300 108.300 106.549 1.751 RESID 57 (G): C 173.700 173.700 174.520 -0.820 RESID 57 (G): CA 45.800 45.800 45.483 0.317 RESID 57 (G): H 8.110 8.110 8.066 0.044 RESID 58 (Q): N 118.900 118.900 117.012 1.888 RESID 58 (Q): HA 4.500 4.500 3.783 0.717 RESID 58 (Q): C 175.700 175.700 174.340 1.360 RESID 58 (Q): CA 56.200 56.200 58.112 -1.913 RESID 58 (Q): CB 30.200 30.200 27.806 2.393 RESID 58 (Q): H 8.070 8.070 7.856 0.214 RESID 59 (Y): N 118.800 118.800 118.321 0.479 RESID 59 (Y): HA 5.130 5.130 5.050 0.080 RESID 59 (Y): C 177.500 177.500 175.077 2.423 RESID 59 (Y): CA 56.700 56.700 56.832 -0.132 RESID 59 (Y): CB 39.300 39.300 41.277 -1.977 RESID 59 (Y): H 8.110 8.110 8.152 -0.043 RESID 60 (V): N 115.600 115.600 118.223 -2.623 RESID 60 (V): HA 5.500 5.500 5.657 -0.157 RESID 60 (V): C 174.700 174.700 175.108 -0.408 RESID 60 (V): CA 60.000 60.000 59.247 0.753 RESID 60 (V): CB 35.000 35.000 35.146 -0.146 RESID 60 (V): H 8.250 8.250 8.427 -0.177 RESID 61 (W): N 120.800 120.800 119.298 1.502 RESID 61 (W): HA 5.920 5.920 5.209 0.711 RESID 61 (W): C 172.700 172.700 173.471 -0.771 RESID 61 (W): CA 55.000 55.000 55.659 -0.659 RESID 61 (W): CB 32.900 32.900 32.498 0.402 RESID 61 (W): H 8.500 8.500 8.298 0.202 RESID 62 (F): N 112.100 112.100 114.102 -2.002 RESID 62 (F): HA 5.040 5.040 4.818 0.222 RESID 62 (F): C 174.800 174.800 173.248 1.552 RESID 62 (F): CA 55.400 55.400 57.127 -1.727 RESID 62 (F): CB 41.900 41.900 41.146 0.754 RESID 62 (F): H 8.700 8.700 8.699 0.001 RESID 63 (N): N 120.800 120.800 119.539 1.261 RESID 63 (N): HA 5.160 5.160 4.942 0.218 RESID 63 (N): C 175.800 175.800 175.254 0.546 RESID 63 (N): CA 54.100 54.100 52.655 1.445 RESID 63 (N): CB 40.600 40.600 39.586 1.014 RESID 63 (N): H 9.340 9.340 8.551 0.789 RESID 64 (I): N 113.400 113.400 118.189 -4.789 RESID 64 (I): HA 4.650 4.650 4.429 0.221 RESID 64 (I): C 175.300 175.300 177.206 -1.906 RESID 64 (I): CA 60.100 60.100 61.634 -1.534 RESID 64 (I): CB 42.100 42.100 39.107 2.993 RESID 64 (I): H 7.820 7.820 8.393 -0.573 RESID 65 (G): N 110.700 110.700 109.741 0.959 RESID 65 (G): C 174.300 174.300 174.791 -0.491 RESID 65 (G): CA 45.800 45.800 46.056 -0.256 RESID 65 (G): H 8.570 8.570 8.151 0.419 RESID 66 (S): N 113.800 113.800 120.713 -6.913 RESID 66 (S): HA 4.730 4.730 4.450 0.280 RESID 66 (S): C 175.500 175.500 175.931 -0.431 RESID 66 (S): CA 56.800 56.800 56.978 -0.178 RESID 66 (S): CB 64.500 64.500 62.657 1.843 RESID 66 (S): H 7.680 7.680 8.033 -0.353 RESID 67 (V): N 127.000 127.000 128.267 -1.267 RESID 67 (V): HA 3.820 3.820 3.798 0.022 RESID 67 (V): C 176.700 176.700 177.530 -0.830 RESID 67 (V): CA 66.600 66.600 65.890 0.710 RESID 67 (V): CB 31.700 31.700 31.441 0.259 RESID 67 (V): H 9.150 9.150 8.307 0.843 RESID 68 (D): N 118.800 118.800 118.780 0.020 RESID 68 (D): HA 4.450 4.450 4.603 -0.153 RESID 68 (D): C 178.700 178.700 178.854 -0.154 RESID 68 (D): CA 57.300 57.300 57.522 -0.222 RESID 68 (D): CB 40.700 40.700 40.249 0.451 RESID 68 (D): H 8.320 8.320 8.663 -0.343 RESID 69 (T): N 114.500 114.500 116.546 -2.046 RESID 69 (T): HA 3.910 3.910 4.064 -0.154 RESID 69 (T): C 175.500 175.500 175.989 -0.489 RESID 69 (T): CA 65.600 65.600 66.180 -0.580 RESID 69 (T): CB 68.900 68.900 68.575 0.325 RESID 69 (T): H 7.710 7.710 7.504 0.206 RESID 70 (F): N 122.800 122.800 122.547 0.253 RESID 70 (F): HA 4.320 4.320 3.822 0.498 RESID 70 (F): C 176.000 176.000 176.928 -0.928 RESID 70 (F): CA 60.500 60.500 61.306 -0.806 RESID 70 (F): CB 39.100 39.100 38.885 0.215 RESID 70 (F): H 7.680 7.680 7.865 -0.185 RESID 71 (E): N 118.400 118.400 118.979 -0.579 RESID 71 (E): HA 3.370 3.370 3.602 -0.232 RESID 71 (E): C 179.900 179.900 178.983 0.917 RESID 71 (E): CA 60.200 60.200 60.016 0.184 RESID 71 (E): CB 29.200 29.200 29.427 -0.227 RESID 71 (E): H 8.660 8.660 8.250 0.410 RESID 72 (R): N 119.500 119.500 118.767 0.733 RESID 72 (R): HA 4.160 4.160 3.916 0.244 RESID 72 (R): C 179.200 179.200 178.777 0.423 RESID 72 (R): CA 59.100 59.100 60.164 -1.064 RESID 72 (R): CB 30.100 30.100 30.179 -0.079 RESID 72 (R): H 7.960 7.960 8.220 -0.260 RESID 73 (N): N 119.900 119.900 118.288 1.612 RESID 73 (N): HA 4.510 4.510 4.541 -0.031 RESID 73 (N): C 178.100 178.100 177.917 0.183 RESID 73 (N): CA 55.500 55.500 55.820 -0.320 RESID 73 (N): CB 37.400 37.400 38.035 -0.635 RESID 73 (N): H 8.610 8.610 8.027 0.583 RESID 74 (L): N 121.900 121.900 122.296 -0.396 RESID 74 (L): HA 4.250 4.250 4.207 0.043 RESID 74 (L): C 179.100 179.100 178.549 0.551 RESID 74 (L): CA 58.300 58.300 58.523 -0.223 RESID 74 (L): CB 41.800 41.800 41.701 0.099 RESID 74 (L): H 8.720 8.720 8.345 0.375 RESID 75 (E): N 120.700 120.700 118.346 2.354 RESID 75 (E): HA 4.110 4.110 4.013 0.097 RESID 75 (E): C 178.900 178.900 179.437 -0.537 RESID 75 (E): CA 59.900 59.900 59.533 0.367 RESID 75 (E): CB 29.300 29.300 29.225 0.075 RESID 75 (E): H 8.070 8.070 8.296 -0.226 RESID 76 (T): N 115.700 115.700 117.540 -1.840 RESID 76 (T): HA 4.000 4.000 3.993 0.007 RESID 76 (T): C 176.600 176.600 176.912 -0.312 RESID 76 (T): CA 66.500 66.500 66.256 0.244 RESID 76 (T): CB 69.000 69.000 68.870 0.130 RESID 76 (T): H 8.400 8.400 7.959 0.441 RESID 77 (L): N 122.200 122.200 122.674 -0.474 RESID 77 (L): HA 4.260 4.260 4.028 0.232 RESID 77 (L): C 179.200 179.200 178.117 1.083 RESID 77 (L): CA 57.300 57.300 58.355 -1.055 RESID 77 (L): CB 41.900 41.900 41.721 0.179 RESID 77 (L): H 8.330 8.330 8.144 0.186 RESID 78 (Q): N 115.700 115.700 117.528 -1.828 RESID 78 (Q): HA 3.880 3.880 3.883 -0.003 RESID 78 (Q): C 177.600 177.600 178.680 -1.080 RESID 78 (Q): CA 61.300 61.300 59.188 2.112 RESID 78 (Q): CB 29.400 29.400 28.679 0.721 RESID 78 (Q): H 8.200 8.200 8.185 0.015 RESID 79 (Q): N 118.400 118.400 117.915 0.485 RESID 79 (Q): HA 4.140 4.140 3.952 0.188 RESID 79 (Q): C 180.000 180.000 178.473 1.527 RESID 79 (Q): CA 59.200 59.200 58.833 0.367 RESID 79 (Q): CB 28.200 28.200 28.600 -0.400 RESID 79 (Q): H 7.980 7.980 8.207 -0.227 RESID 80 (E): N 121.700 121.700 120.215 1.485 RESID 80 (E): HA 4.050 4.050 4.124 -0.074 RESID 80 (E): C 178.800 178.800 178.209 0.591 RESID 80 (E): CA 59.300 59.300 58.741 0.559 RESID 80 (E): CB 29.600 29.600 29.745 -0.145 RESID 80 (E): H 8.400 8.400 7.654 0.746 RESID 81 (L): N 117.200 117.200 117.796 -0.596 RESID 81 (L): HA 4.300 4.300 4.418 -0.118 RESID 81 (L): C 177.400 177.400 177.282 0.118 RESID 81 (L): CA 55.100 55.100 54.792 0.308 RESID 81 (L): CB 42.800 42.800 42.278 0.522 RESID 81 (L): H 8.120 8.120 7.831 0.289 RESID 82 (G): N 108.900 108.900 107.601 1.299 RESID 82 (G): C 174.600 174.600 174.827 -0.227 RESID 82 (G): CA 46.300 46.300 45.802 0.498 RESID 82 (G): H 7.840 7.840 7.374 0.466 RESID 83 (I): N 121.900 121.900 124.229 -2.329 RESID 83 (I): HA 4.000 4.000 3.956 0.044 RESID 83 (I): C 175.300 175.300 174.559 0.741 RESID 83 (I): CA 61.500 61.500 62.620 -1.120 RESID 83 (I): CB 37.800 37.800 37.884 -0.084 RESID 83 (I): H 8.250 8.250 7.691 0.559 RESID 84 (E): N 126.600 126.600 124.927 1.673 RESID 84 (E): HA 4.500 4.500 4.510 -0.010 RESID 84 (E): C 177.400 177.400 176.507 0.893 RESID 84 (E): CA 55.300 55.300 55.022 0.278 RESID 84 (E): CB 32.600 32.600 32.408 0.191 RESID 84 (E): H 8.760 8.760 7.856 0.904 RESID 85 (G): N 109.400 109.400 113.682 -4.282 RESID 85 (G): C 176.600 176.600 175.214 1.386 RESID 85 (G): CA 47.400 47.400 47.342 0.058 RESID 85 (G): H 8.870 8.870 8.724 0.146 RESID 86 (E): N 123.900 123.900 124.259 -0.359 RESID 86 (E): HA 4.250 4.250 4.229 0.021 RESID 86 (E): C 176.200 176.200 177.288 -1.088 RESID 86 (E): CA 57.800 57.800 58.453 -0.652 RESID 86 (E): CB 29.100 29.100 29.738 -0.638 RESID 86 (E): H 9.240 9.240 8.328 0.912 RESID 87 (N): N 115.900 115.900 115.801 0.099 RESID 87 (N): HA 4.830 4.830 4.800 0.030 RESID 87 (N): C 174.600 174.600 174.580 0.020 RESID 87 (N): CA 53.200 53.200 53.554 -0.354 RESID 87 (N): CB 39.400 39.400 39.604 -0.204 RESID 87 (N): H 8.050 8.050 7.977 0.073 RESID 88 (R): N 119.300 119.300 121.548 -2.248 RESID 88 (R): HA 4.050 4.050 4.178 -0.128 RESID 88 (R): C 176.600 176.600 176.399 0.201 RESID 88 (R): CA 56.600 56.600 56.413 0.187 RESID 88 (R): CB 30.600 30.600 30.752 -0.152 RESID 88 (R): H 7.230 7.230 7.180 0.050 RESID 89 (V): N 124.700 124.700 127.458 -2.758 RESID 89 (V): HA 4.290 4.290 4.197 0.093 RESID 89 (V): CA 60.000 60.000 60.974 -0.974 RESID 89 (V): CB 33.100 33.100 31.305 1.796 RESID 89 (V): H 8.780 8.780 8.245 0.535 RESID 90 (P): HA 4.510 4.510 4.537 -0.027 RESID 90 (P): C 175.100 175.100 175.539 -0.439 RESID 90 (P): CA 63.100 63.100 62.822 0.279 RESID 90 (P): CB 32.600 32.600 32.688 -0.088 RESID 91 (V): N 121.600 121.600 122.683 -1.083 RESID 91 (V): HA 4.810 4.810 4.671 0.139 RESID 91 (V): C 176.100 176.100 175.995 0.105 RESID 91 (V): CA 61.300 61.300 61.670 -0.370 RESID 91 (V): CB 34.200 34.200 32.920 1.280 RESID 91 (V): H 8.030 8.030 8.304 -0.274 RESID 92 (V): N 124.800 124.800 128.659 -3.859 RESID 92 (V): HA 4.540 4.540 4.357 0.183 RESID 92 (V): C 173.600 173.600 174.904 -1.304 RESID 92 (V): CA 59.700 59.700 61.022 -1.322 RESID 92 (V): CB 34.900 34.900 32.709 2.191 RESID 92 (V): H 8.640 8.640 8.625 0.015 RESID 93 (Y): N 124.700 124.700 128.006 -3.306 RESID 93 (Y): HA 4.930 4.930 4.651 0.279 RESID 93 (Y): C 175.700 175.700 176.111 -0.411 RESID 93 (Y): CA 57.400 57.400 59.017 -1.617 RESID 93 (Y): CB 38.500 38.500 37.787 0.713 RESID 93 (Y): H 8.800 8.800 8.675 0.125 RESID 94 (I): N 123.100 123.100 123.272 -0.172 RESID 94 (I): HA 4.510 4.510 4.344 0.166 RESID 94 (I): C 173.700 173.700 176.004 -2.304 RESID 94 (I): CA 59.200 59.200 60.049 -0.849 RESID 94 (I): CB 41.500 41.500 40.915 0.585 RESID 94 (I): H 9.000 9.000 7.865 1.135 RESID 95 (A): N 128.000 128.000 122.811 5.189 RESID 95 (A): HA 4.990 4.990 3.860 1.130 RESID 95 (A): C 177.000 177.000 176.586 0.414 RESID 95 (A): CA 50.500 50.500 53.412 -2.912 RESID 95 (A): CB 20.400 20.400 17.950 2.450 RESID 95 (A): H 8.450 8.450 8.759 -0.309 RESID 96 (E): N 122.200 122.200 116.636 5.564 RESID 96 (E): HA 4.520 4.520 4.466 0.054 RESID 96 (E): C 176.000 176.000 175.479 0.521 RESID 96 (E): CA 55.500 55.500 54.389 1.111 RESID 96 (E): CB 32.800 32.800 31.350 1.450 RESID 96 (E): H 8.850 8.850 8.088 0.762 RESID 97 (S): N 118.600 118.600 114.805 3.795 RESID 97 (S): HA 4.430 4.430 4.685 -0.255 RESID 97 (S): C 174.200 174.200 174.724 -0.524 RESID 97 (S): CA 58.500 58.500 57.528 0.972 RESID 97 (S): CB 63.800 63.800 64.984 -1.184 RESID 97 (S): H 8.650 8.650 8.398 0.252 RESID 98 (D): N 123.200 123.200 123.428 -0.228 RESID 98 (D): HA 4.670 4.670 4.330 0.340 RESID 98 (D): C 175.500 175.500 177.481 -1.981 RESID 98 (D): CA 54.400 54.400 55.497 -1.097 RESID 98 (D): CB 41.400 41.400 41.207 0.193 RESID 98 (D): H 8.500 8.500 8.561 -0.061 N HA C CA CB H RESID 10 (H): ----- -0.147 0.559 1.421 1.208 ----- RESID 11 (M): -1.067 0.141 0.294 -0.327 1.322 -0.126 RESID 12 (K): -1.572 -0.354 1.076 1.344 -0.807 0.193 RESID 13 (R): -5.977 -0.084 0.353 0.488 0.832 -0.636 RESID 14 (S): -5.052 0.141 -1.231 0.073 1.482 -0.075 RESID 15 (G): -4.399 ----- -1.307 -1.217 ----- -0.272 RESID 16 (R): 0.817 -0.211 -1.101 0.656 0.902 0.282 RESID 17 (E): 0.600 -0.896 0.832 -0.087 0.169 -0.287 RESID 18 (I): -0.465 0.254 -0.611 0.253 1.784 0.188 RESID 19 (T): -1.440 0.202 -0.362 -0.900 0.910 0.026 RESID 20 (W): -4.021 -0.124 -0.702 -0.982 -0.249 0.324 RESID 21 (K): -1.942 -0.164 0.092 -0.206 0.418 0.135 RESID 22 (D): 0.228 -0.097 0.016 -0.152 0.415 -0.029 RESID 23 (F): -1.353 -0.186 0.726 -0.057 -1.224 0.371 RESID 24 (V): 1.876 -0.206 0.156 0.525 1.408 0.436 RESID 25 (N): 1.232 -0.143 0.114 0.385 0.258 0.483 RESID 26 (N): -3.356 0.123 -0.813 -0.719 -0.560 0.790 RESID 27 (Y): -3.481 0.170 -0.493 -1.694 -0.264 -0.350 RESID 28 (L): 1.835 -0.013 0.445 0.070 -0.540 0.105 RESID 29 (S): -6.311 -0.059 -1.303 -0.653 0.084 -0.214 RESID 30 (K): -1.621 -0.017 0.436 -0.089 0.499 -0.460 RESID 31 (G): -0.661 ----- 0.840 1.039 ----- -0.241 RESID 32 (V): -5.664 0.240 -0.804 -1.092 -0.074 -0.521 RESID 33 (V): 1.664 -0.384 -0.680 1.216 -0.718 0.718 RESID 34 (D): 1.363 0.107 -0.233 -1.168 0.719 0.150 RESID 35 (R): -1.659 -0.130 -1.004 0.455 -0.320 -0.077 RESID 36 (L): -2.113 -0.047 -0.842 -0.650 0.417 -0.474 RESID 37 (E): -4.495 0.447 -1.252 -2.065 1.830 -0.076 RESID 38 (V): -1.770 0.176 0.465 0.268 0.851 0.804 RESID 39 (V): 3.703 0.304 -0.575 0.362 0.515 1.488 RESID 40 (N): 0.171 0.239 -1.192 -0.190 -1.092 0.038 RESID 41 (K): -1.735 -0.613 -0.421 0.231 0.088 1.435 RESID 42 (R): -2.020 0.238 -0.223 -0.269 1.194 0.596 RESID 43 (F): 1.484 0.092 -1.371 -0.189 -0.738 -0.009 RESID 44 (V): 2.233 0.662 0.179 -0.650 -0.420 0.500 RESID 45 (R): -2.618 0.397 0.720 1.472 1.410 0.967 RESID 46 (V): -1.764 0.140 -0.044 -0.452 1.867 0.309 RESID 47 (T): -3.788 0.120 0.919 -0.954 0.276 -0.223 RESID 48 (F): -0.404 0.318 -1.212 0.509 1.276 -0.057 RESID 49 (T): 2.379 -0.142 ----- 0.369 0.848 -0.018 RESID 50 (P): ----- 0.230 -0.072 0.181 0.842 ----- RESID 51 (G): -1.968 ----- 0.236 0.200 ----- 0.186 RESID 52 (K): -1.566 0.048 0.608 -0.689 -0.964 0.119 RESID 53 (T): -3.065 -0.076 ----- 0.749 0.122 0.109 RESID 54 (P): ----- 0.017 0.571 0.972 -0.336 ----- RESID 55 (V): -3.404 0.265 -0.066 -1.166 0.404 -0.334 RESID 56 (D): 1.817 -0.014 -1.598 -2.014 -0.105 -0.360 RESID 57 (G): 1.751 ----- -0.820 0.317 ----- 0.044 RESID 58 (Q): 1.888 0.717 1.360 -1.913 2.393 0.214 RESID 59 (Y): 0.479 0.080 2.423 -0.132 -1.977 -0.043 RESID 60 (V): -2.623 -0.157 -0.408 0.753 -0.146 -0.177 RESID 61 (W): 1.502 0.711 -0.771 -0.659 0.402 0.202 RESID 62 (F): -2.002 0.222 1.552 -1.727 0.754 0.001 RESID 63 (N): 1.261 0.218 0.546 1.445 1.014 0.789 RESID 64 (I): -4.789 0.221 -1.906 -1.534 2.993 -0.573 RESID 65 (G): 0.959 ----- -0.491 -0.256 ----- 0.419 RESID 66 (S): -6.913 0.280 -0.431 -0.178 1.843 -0.353 RESID 67 (V): -1.267 0.022 -0.830 0.710 0.259 0.843 RESID 68 (D): 0.020 -0.153 -0.154 -0.222 0.451 -0.343 RESID 69 (T): -2.046 -0.154 -0.489 -0.580 0.325 0.206 RESID 70 (F): 0.253 0.498 -0.928 -0.806 0.215 -0.185 RESID 71 (E): -0.579 -0.232 0.917 0.184 -0.227 0.410 RESID 72 (R): 0.733 0.244 0.423 -1.064 -0.079 -0.260 RESID 73 (N): 1.612 -0.031 0.183 -0.320 -0.635 0.583 RESID 74 (L): -0.396 0.043 0.551 -0.223 0.099 0.375 RESID 75 (E): 2.354 0.097 -0.537 0.367 0.075 -0.226 RESID 76 (T): -1.840 0.007 -0.312 0.244 0.130 0.441 RESID 77 (L): -0.474 0.232 1.083 -1.055 0.179 0.186 RESID 78 (Q): -1.828 -0.003 -1.080 2.112 0.721 0.015 RESID 79 (Q): 0.485 0.188 1.527 0.367 -0.400 -0.227 RESID 80 (E): 1.485 -0.074 0.591 0.559 -0.145 0.746 RESID 81 (L): -0.596 -0.118 0.118 0.308 0.522 0.289 RESID 82 (G): 1.299 ----- -0.227 0.498 ----- 0.466 RESID 83 (I): -2.329 0.044 0.741 -1.120 -0.084 0.559 RESID 84 (E): 1.673 -0.010 0.893 0.278 0.191 0.904 RESID 85 (G): -4.282 ----- 1.386 0.058 ----- 0.146 RESID 86 (E): -0.359 0.021 -1.088 -0.652 -0.638 0.912 RESID 87 (N): 0.099 0.030 0.020 -0.354 -0.204 0.073 RESID 88 (R): -2.248 -0.128 0.201 0.187 -0.152 0.050 RESID 89 (V): -2.758 0.093 ----- -0.974 1.796 0.535 RESID 90 (P): ----- -0.027 -0.439 0.279 -0.088 ----- RESID 91 (V): -1.083 0.139 0.105 -0.370 1.280 -0.274 RESID 92 (V): -3.859 0.183 -1.304 -1.322 2.191 0.015 RESID 93 (Y): -3.306 0.279 -0.411 -1.617 0.713 0.125 RESID 94 (I): -0.172 0.166 -2.304 -0.849 0.585 1.135 RESID 95 (A): 5.189 1.130 0.414 -2.912 2.450 -0.309 RESID 96 (E): 5.564 0.054 0.521 1.111 1.450 0.762 RESID 97 (S): 3.795 -0.255 -0.524 0.972 -1.184 0.252 RESID 98 (D): -0.228 0.340 -1.981 -1.097 0.193 -0.061 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 85 Average Difference: 0.858 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 82 Average Difference: -0.072 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 86 Average Difference: 0.137 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 90 Average Difference: 0.202 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 82 Average Difference: -0.405 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 85 Average Difference: -0.172 +/- 0.444 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 44.778 -1.278 RESID 10 (H): HA 4.590 4.590 4.520 0.070 RESID 10 (H): C 175.500 175.500 176.555 -1.055 RESID 10 (H): CA 56.500 56.500 56.174 0.326 RESID 10 (H): CB 30.200 30.200 30.408 -0.208 RESID 11 (M): N 120.900 120.900 119.176 1.724 RESID 11 (M): HA 4.290 4.290 4.489 -0.199 RESID 11 (M): C 176.300 176.300 176.228 0.072 RESID 11 (M): CA 55.900 55.900 54.273 1.627 RESID 11 (M): CB 32.700 32.700 29.708 2.992 RESID 11 (M): H 8.210 8.210 8.580 -0.370 RESID 12 (K): N 122.100 122.100 119.898 2.202 RESID 12 (K): HA 4.130 4.130 4.132 -0.002 RESID 12 (K): C 176.700 176.700 177.894 -1.194 RESID 12 (K): CA 56.800 56.800 57.976 -1.176 RESID 12 (K): CB 32.800 32.800 32.766 0.034 RESID 12 (K): H 8.300 8.300 7.757 0.543 RESID 13 (R): N 121.500 121.500 121.521 -0.021 RESID 13 (R): HA 4.270 4.270 4.275 -0.005 RESID 13 (R): C 176.200 176.200 175.447 0.753 RESID 13 (R): CA 56.200 56.200 55.756 0.444 RESID 13 (R): CB 30.800 30.800 28.614 2.186 RESID 13 (R): H 8.160 8.160 8.120 0.040 RESID 14 (S): N 116.700 116.700 119.607 -2.907 RESID 14 (S): HA 4.530 4.530 4.744 -0.214 RESID 14 (S): C 173.600 173.600 173.492 0.108 RESID 14 (S): CA 58.300 58.300 57.248 1.052 RESID 14 (S): CB 64.100 64.100 65.550 -1.450 RESID 14 (S): H 8.160 8.160 8.059 0.101 RESID 15 (G): N 109.300 109.300 106.392 2.908 RESID 15 (G): C 173.000 173.000 172.902 0.098 RESID 15 (G): CA 44.700 44.700 45.529 -0.829 RESID 15 (G): H 8.100 8.100 8.249 -0.149 RESID 16 (R): N 122.300 122.300 121.332 0.968 RESID 16 (R): HA 4.530 4.530 4.480 0.050 RESID 16 (R): C 173.200 173.200 174.794 -1.594 RESID 16 (R): CA 55.300 55.300 55.301 -0.001 RESID 16 (R): CB 32.900 32.900 31.884 1.016 RESID 16 (R): H 8.460 8.460 8.378 0.082 RESID 17 (E): N 126.800 126.800 128.348 -1.548 RESID 17 (E): HA 3.220 3.220 3.693 -0.473 RESID 17 (E): C 177.000 177.000 176.220 0.780 RESID 17 (E): CA 55.000 55.000 55.772 -0.772 RESID 17 (E): CB 30.100 30.100 29.220 0.880 RESID 17 (E): H 8.190 8.190 8.451 -0.261 RESID 18 (I): N 122.600 122.600 123.193 -0.593 RESID 18 (I): HA 4.960 4.960 4.688 0.272 RESID 18 (I): C 174.600 174.600 175.147 -0.547 RESID 18 (I): CA 59.200 59.200 58.842 0.359 RESID 18 (I): CB 41.900 41.900 40.510 1.390 RESID 18 (I): H 8.870 8.870 8.524 0.346 RESID 19 (T): N 108.700 108.700 109.804 -1.104 RESID 19 (T): HA 4.760 4.760 4.658 0.102 RESID 19 (T): C 175.400 175.400 175.641 -0.241 RESID 19 (T): CA 59.800 59.800 60.219 -0.419 RESID 19 (T): CB 72.100 72.100 71.572 0.528 RESID 19 (T): H 8.140 8.140 7.989 0.151 RESID 20 (W): N 121.900 121.900 123.645 -1.745 RESID 20 (W): HA 3.900 3.900 3.885 0.015 RESID 20 (W): C 176.600 176.600 177.170 -0.570 RESID 20 (W): CA 60.000 60.000 60.785 -0.785 RESID 20 (W): CB 29.300 29.300 29.703 -0.403 RESID 20 (W): H 9.060 9.060 8.833 0.227 RESID 21 (K): N 116.900 116.900 118.879 -1.979 RESID 21 (K): HA 3.660 3.660 3.828 -0.168 RESID 21 (K): C 178.200 178.200 178.215 -0.015 RESID 21 (K): CA 59.700 59.700 59.863 -0.163 RESID 21 (K): CB 32.200 32.200 31.850 0.350 RESID 21 (K): H 8.320 8.320 8.094 0.226 RESID 22 (D): N 119.000 119.000 118.820 0.180 RESID 22 (D): HA 4.270 4.270 4.369 -0.099 RESID 22 (D): C 178.500 178.500 177.977 0.523 RESID 22 (D): CA 57.000 57.000 57.586 -0.585 RESID 22 (D): CB 41.300 41.300 40.847 0.453 RESID 22 (D): H 7.670 7.670 7.877 -0.207 RESID 23 (F): N 120.000 120.000 121.214 -1.214 RESID 23 (F): HA 4.250 4.250 4.325 -0.075 RESID 23 (F): C 177.500 177.500 177.185 0.315 RESID 23 (F): CA 60.800 60.800 61.085 -0.285 RESID 23 (F): CB 37.600 37.600 38.656 -1.056 RESID 23 (F): H 8.430 8.430 8.119 0.311 RESID 24 (V): N 120.700 120.700 118.169 2.531 RESID 24 (V): HA 2.730 2.730 2.943 -0.213 RESID 24 (V): C 178.200 178.200 177.976 0.224 RESID 24 (V): CA 66.900 66.900 66.237 0.663 RESID 24 (V): CB 32.100 32.100 30.469 1.631 RESID 24 (V): H 8.250 8.250 7.844 0.406 RESID 25 (N): N 116.700 116.700 118.485 -1.785 RESID 25 (N): HA 4.200 4.200 4.332 -0.132 RESID 25 (N): C 176.200 176.200 177.197 -0.997 RESID 25 (N): CA 56.000 56.000 56.139 -0.139 RESID 25 (N): CB 38.700 38.700 38.519 0.181 RESID 25 (N): H 8.260 8.260 7.989 0.271 RESID 26 (N): N 112.300 112.300 116.053 -3.753 RESID 26 (N): HA 4.600 4.600 4.524 0.076 RESID 26 (N): C 174.500 174.500 175.889 -1.389 RESID 26 (N): CA 53.600 53.600 55.173 -1.573 RESID 26 (N): CB 38.800 38.800 38.873 -0.073 RESID 26 (N): H 8.490 8.490 8.100 0.390 RESID 27 (Y): N 113.700 113.700 118.148 -4.448 RESID 27 (Y): HA 4.830 4.830 4.550 0.280 RESID 27 (Y): C 176.500 176.500 177.361 -0.861 RESID 27 (Y): CA 58.200 58.200 60.333 -2.133 RESID 27 (Y): CB 39.300 39.300 39.033 0.267 RESID 27 (Y): H 7.000 7.000 7.678 -0.678 RESID 28 (L): N 122.700 122.700 121.217 1.483 RESID 28 (L): HA 3.830 3.830 3.838 -0.008 RESID 28 (L): C 179.700 179.700 178.979 0.721 RESID 28 (L): CA 58.300 58.300 57.305 0.995 RESID 28 (L): CB 41.400 41.400 41.429 -0.029 RESID 28 (L): H 8.180 8.180 7.804 0.376 RESID 29 (S): N 109.300 109.300 114.420 -5.120 RESID 29 (S): HA 4.120 4.120 4.125 -0.005 RESID 29 (S): C 174.000 174.000 175.734 -1.734 RESID 29 (S): CA 60.300 60.300 60.962 -0.662 RESID 29 (S): CB 63.100 63.100 62.815 0.285 RESID 29 (S): H 7.940 7.940 8.130 -0.190 RESID 30 (K): N 117.200 117.200 119.698 -2.498 RESID 30 (K): HA 4.460 4.460 4.474 -0.014 RESID 30 (K): C 177.200 177.200 176.282 0.918 RESID 30 (K): CA 54.800 54.800 55.647 -0.847 RESID 30 (K): CB 33.000 33.000 32.996 0.004 RESID 30 (K): H 6.680 6.680 7.247 -0.567 RESID 31 (G): N 107.100 107.100 108.029 -0.929 RESID 31 (G): C 175.700 175.700 175.351 0.349 RESID 31 (G): CA 47.400 47.400 46.035 1.365 RESID 31 (G): H 7.660 7.660 7.813 -0.153 RESID 32 (V): N 107.300 107.300 112.436 -5.136 RESID 32 (V): HA 4.630 4.630 4.267 0.363 RESID 32 (V): C 174.800 174.800 175.553 -0.753 RESID 32 (V): CA 60.800 60.800 62.571 -1.771 RESID 32 (V): CB 32.100 32.100 32.261 -0.161 RESID 32 (V): H 6.910 6.910 7.500 -0.590 RESID 33 (V): N 122.000 122.000 119.478 2.522 RESID 33 (V): HA 4.000 4.000 4.563 -0.563 RESID 33 (V): C 174.500 174.500 175.045 -0.545 RESID 33 (V): CA 63.300 63.300 61.568 1.732 RESID 33 (V): CB 32.100 32.100 33.177 -1.077 RESID 33 (V): H 8.180 8.180 7.481 0.699 RESID 34 (D): N 128.200 128.200 125.704 2.496 RESID 34 (D): HA 4.760 4.760 4.678 0.082 RESID 34 (D): C 175.400 175.400 175.624 -0.224 RESID 34 (D): CA 55.300 55.300 55.897 -0.597 RESID 34 (D): CB 43.600 43.600 43.016 0.584 RESID 34 (D): H 9.150 9.150 8.802 0.348 RESID 35 (R): N 112.200 112.200 114.278 -2.078 RESID 35 (R): HA 4.620 4.620 4.860 -0.240 RESID 35 (R): C 172.900 172.900 173.984 -1.084 RESID 35 (R): CA 55.300 55.300 54.830 0.470 RESID 35 (R): CB 33.100 33.100 33.073 0.027 RESID 35 (R): H 7.440 7.440 7.364 0.076 RESID 36 (L): N 120.400 120.400 124.189 -3.789 RESID 36 (L): HA 5.020 5.020 5.064 -0.044 RESID 36 (L): C 174.800 174.800 175.961 -1.161 RESID 36 (L): CA 53.000 53.000 53.719 -0.719 RESID 36 (L): CB 43.900 43.900 43.328 0.573 RESID 36 (L): H 8.410 8.410 8.923 -0.513 RESID 37 (E): N 120.800 120.800 125.516 -4.716 RESID 37 (E): HA 4.930 4.930 4.793 0.137 RESID 37 (E): C 174.400 174.400 176.035 -1.635 RESID 37 (E): CA 53.300 53.300 54.946 -1.646 RESID 37 (E): CB 31.700 31.700 30.287 1.413 RESID 37 (E): H 8.470 8.470 8.848 -0.378 RESID 38 (V): N 125.600 125.600 127.688 -2.088 RESID 38 (V): HA 4.010 4.010 3.863 0.147 RESID 38 (V): C 175.500 175.500 174.991 0.509 RESID 38 (V): CA 61.400 61.400 61.570 -0.170 RESID 38 (V): CB 30.800 30.800 30.410 0.390 RESID 38 (V): H 9.130 9.130 8.571 0.559 RESID 39 (V): N 131.700 131.700 129.064 2.636 RESID 39 (V): HA 4.180 4.180 4.122 0.058 RESID 39 (V): C 175.600 175.600 175.897 -0.297 RESID 39 (V): CA 61.700 61.700 61.436 0.264 RESID 39 (V): CB 30.800 30.800 30.605 0.195 RESID 39 (V): H 9.040 9.040 7.747 1.293 RESID 40 (N): N 125.000 125.000 127.261 -2.261 RESID 40 (N): HA 4.460 4.460 4.240 0.220 RESID 40 (N): C 173.300 173.300 174.615 -1.315 RESID 40 (N): CA 54.100 54.100 54.551 -0.451 RESID 40 (N): CB 37.000 37.000 37.537 -0.537 RESID 40 (N): H 9.060 9.060 9.269 -0.209 RESID 41 (K): N 109.900 109.900 110.154 -0.254 RESID 41 (K): HA 3.240 3.240 3.664 -0.424 RESID 41 (K): C 175.000 175.000 175.852 -0.852 RESID 41 (K): CA 58.300 58.300 58.422 -0.122 RESID 41 (K): CB 30.600 30.600 30.448 0.152 RESID 41 (K): H 9.250 9.250 8.341 0.909 RESID 42 (R): N 115.800 115.800 117.763 -1.963 RESID 42 (R): HA 4.710 4.710 4.270 0.440 RESID 42 (R): C 174.900 174.900 175.762 -0.862 RESID 42 (R): CA 57.200 57.200 58.612 -1.412 RESID 42 (R): CB 34.200 34.200 32.340 1.860 RESID 42 (R): H 8.110 8.110 7.527 0.583 RESID 43 (F): N 115.100 115.100 111.079 4.021 RESID 43 (F): HA 5.160 5.160 4.923 0.237 RESID 43 (F): C 171.200 171.200 172.755 -1.555 RESID 43 (F): CA 55.700 55.700 55.999 -0.299 RESID 43 (F): CB 41.100 41.100 41.171 -0.071 RESID 43 (F): H 7.610 7.610 7.298 0.312 RESID 44 (V): N 121.200 121.200 117.976 3.224 RESID 44 (V): HA 4.590 4.590 4.126 0.464 RESID 44 (V): C 174.600 174.600 174.225 0.375 RESID 44 (V): CA 59.800 59.800 60.602 -0.802 RESID 44 (V): CB 32.900 32.900 34.318 -1.418 RESID 44 (V): H 9.030 9.030 8.571 0.459 RESID 45 (R): N 125.000 125.000 127.074 -2.074 RESID 45 (R): HA 4.960 4.960 4.699 0.261 RESID 45 (R): C 175.400 175.400 175.018 0.382 RESID 45 (R): CA 55.000 55.000 54.636 0.364 RESID 45 (R): CB 33.200 33.200 32.502 0.698 RESID 45 (R): H 9.320 9.320 8.619 0.701 RESID 46 (V): N 127.200 127.200 129.242 -2.042 RESID 46 (V): HA 4.110 4.110 4.112 -0.002 RESID 46 (V): C 174.700 174.700 175.230 -0.530 RESID 46 (V): CA 62.200 62.200 62.948 -0.748 RESID 46 (V): CB 33.100 33.100 31.108 1.992 RESID 46 (V): H 8.770 8.770 8.693 0.077 RESID 47 (T): N 120.800 120.800 124.482 -3.682 RESID 47 (T): HA 4.700 4.700 4.422 0.278 RESID 47 (T): C 174.500 174.500 173.487 1.013 RESID 47 (T): CA 61.300 61.300 62.011 -0.711 RESID 47 (T): CB 69.800 69.800 70.138 -0.338 RESID 47 (T): H 8.110 8.110 8.340 -0.230 RESID 48 (F): N 125.700 125.700 123.141 2.559 RESID 48 (F): HA 5.350 5.350 5.323 0.027 RESID 48 (F): C 176.000 176.000 176.970 -0.970 RESID 48 (F): CA 57.300 57.300 55.875 1.425 RESID 48 (F): CB 41.400 41.400 40.592 0.808 RESID 48 (F): H 9.000 9.000 8.317 0.683 RESID 49 (T): N 118.900 118.900 113.139 5.761 RESID 49 (T): HA 4.330 4.330 4.684 -0.354 RESID 49 (T): CA 61.200 61.200 59.776 1.424 RESID 49 (T): CB 69.400 69.400 68.737 0.662 RESID 49 (T): H 8.620 8.620 8.578 0.042 RESID 50 (P): HA 4.360 4.360 4.227 0.133 RESID 50 (P): C 177.700 177.700 176.390 1.310 RESID 50 (P): CA 64.500 64.500 63.651 0.849 RESID 50 (P): CB 31.800 31.800 29.927 1.873 RESID 51 (G): N 111.300 111.300 109.416 1.884 RESID 51 (G): C 175.200 175.200 173.611 1.589 RESID 51 (G): CA 45.400 45.400 45.806 -0.405 RESID 51 (G): H 8.880 8.880 8.385 0.495 RESID 52 (K): N 118.900 118.900 123.728 -4.828 RESID 52 (K): HA 4.570 4.570 4.614 -0.044 RESID 52 (K): C 175.800 175.800 174.519 1.281 RESID 52 (K): CA 54.800 54.800 55.155 -0.355 RESID 52 (K): CB 32.600 32.600 33.060 -0.460 RESID 52 (K): H 8.110 8.110 7.835 0.275 RESID 53 (T): N 114.700 114.700 118.184 -3.484 RESID 53 (T): HA 4.180 4.180 4.434 -0.254 RESID 53 (T): CA 60.400 60.400 59.509 0.891 RESID 53 (T): CB 69.100 69.100 70.897 -1.797 RESID 53 (T): H 7.700 7.700 8.038 -0.338 RESID 54 (P): HA 4.410 4.410 4.358 0.052 RESID 54 (P): C 177.500 177.500 176.157 1.343 RESID 54 (P): CA 63.200 63.200 62.756 0.444 RESID 54 (P): CB 32.300 32.300 31.442 0.858 RESID 55 (V): N 119.300 119.300 123.155 -3.855 RESID 55 (V): HA 4.000 4.000 3.788 0.212 RESID 55 (V): C 176.000 176.000 177.057 -1.057 RESID 55 (V): CA 63.300 63.300 64.316 -1.016 RESID 55 (V): CB 32.400 32.400 32.295 0.105 RESID 55 (V): H 8.190 8.190 8.156 0.034 RESID 56 (D): N 120.300 120.300 119.639 0.661 RESID 56 (D): HA 4.570 4.570 4.572 -0.002 RESID 56 (D): C 177.000 177.000 176.975 0.025 RESID 56 (D): CA 54.300 54.300 54.420 -0.120 RESID 56 (D): CB 40.700 40.700 40.838 -0.138 RESID 56 (D): H 8.170 8.170 8.288 -0.118 RESID 57 (G): N 108.300 108.300 106.736 1.564 RESID 57 (G): C 173.700 173.700 173.232 0.468 RESID 57 (G): CA 45.800 45.800 44.473 1.327 RESID 57 (G): H 8.110 8.110 7.564 0.546 RESID 58 (Q): N 118.900 118.900 117.364 1.536 RESID 58 (Q): HA 4.500 4.500 4.745 -0.245 RESID 58 (Q): C 175.700 175.700 175.106 0.594 RESID 58 (Q): CA 56.200 56.200 54.276 1.924 RESID 58 (Q): CB 30.200 30.200 31.629 -1.429 RESID 58 (Q): H 8.070 8.070 8.143 -0.073 RESID 59 (Y): N 118.800 118.800 120.000 -1.200 RESID 59 (Y): HA 5.130 5.130 4.728 0.402 RESID 59 (Y): C 177.500 177.500 176.180 1.320 RESID 59 (Y): CA 56.700 56.700 60.052 -3.352 RESID 59 (Y): CB 39.300 39.300 38.983 0.316 RESID 59 (Y): H 8.110 8.110 8.987 -0.877 RESID 60 (V): N 115.600 115.600 113.223 2.377 RESID 60 (V): HA 5.500 5.500 5.046 0.454 RESID 60 (V): C 174.700 174.700 174.531 0.169 RESID 60 (V): CA 60.000 60.000 60.038 -0.038 RESID 60 (V): CB 35.000 35.000 35.905 -0.905 RESID 60 (V): H 8.250 8.250 8.037 0.213 RESID 61 (W): N 120.800 120.800 117.776 3.024 RESID 61 (W): HA 5.920 5.920 5.327 0.593 RESID 61 (W): C 172.700 172.700 173.309 -0.609 RESID 61 (W): CA 55.000 55.000 56.212 -1.212 RESID 61 (W): CB 32.900 32.900 32.138 0.762 RESID 61 (W): H 8.500 8.500 8.630 -0.130 RESID 62 (F): N 112.100 112.100 115.412 -3.312 RESID 62 (F): HA 5.040 5.040 4.984 0.056 RESID 62 (F): C 174.800 174.800 174.016 0.784 RESID 62 (F): CA 55.400 55.400 56.113 -0.713 RESID 62 (F): CB 41.900 41.900 41.276 0.624 RESID 62 (F): H 8.700 8.700 8.643 0.057 RESID 63 (N): N 120.800 120.800 120.461 0.339 RESID 63 (N): HA 5.160 5.160 5.013 0.147 RESID 63 (N): C 175.800 175.800 175.249 0.551 RESID 63 (N): CA 54.100 54.100 54.326 -0.226 RESID 63 (N): CB 40.600 40.600 39.910 0.690 RESID 63 (N): H 9.340 9.340 8.901 0.439 RESID 64 (I): N 113.400 113.400 119.295 -5.895 RESID 64 (I): HA 4.650 4.650 4.672 -0.022 RESID 64 (I): C 175.300 175.300 175.347 -0.047 RESID 64 (I): CA 60.100 60.100 59.661 0.439 RESID 64 (I): CB 42.100 42.100 40.375 1.725 RESID 64 (I): H 7.820 7.820 7.960 -0.140 RESID 65 (G): N 110.700 110.700 111.667 -0.967 RESID 65 (G): C 174.300 174.300 175.007 -0.707 RESID 65 (G): CA 45.800 45.800 46.014 -0.214 RESID 65 (G): H 8.570 8.570 8.711 -0.141 RESID 66 (S): N 113.800 113.800 115.696 -1.896 RESID 66 (S): HA 4.730 4.730 4.645 0.085 RESID 66 (S): C 175.500 175.500 175.160 0.340 RESID 66 (S): CA 56.800 56.800 56.225 0.575 RESID 66 (S): CB 64.500 64.500 64.277 0.223 RESID 66 (S): H 7.680 7.680 7.773 -0.093 RESID 67 (V): N 127.000 127.000 128.484 -1.484 RESID 67 (V): HA 3.820 3.820 3.863 -0.043 RESID 67 (V): C 176.700 176.700 177.267 -0.567 RESID 67 (V): CA 66.600 66.600 65.318 1.282 RESID 67 (V): CB 31.700 31.700 31.792 -0.092 RESID 67 (V): H 9.150 9.150 8.905 0.245 RESID 68 (D): N 118.800 118.800 119.345 -0.545 RESID 68 (D): HA 4.450 4.450 4.393 0.057 RESID 68 (D): C 178.700 178.700 178.059 0.641 RESID 68 (D): CA 57.300 57.300 57.588 -0.288 RESID 68 (D): CB 40.700 40.700 40.853 -0.153 RESID 68 (D): H 8.320 8.320 8.042 0.278 RESID 69 (T): N 114.500 114.500 116.536 -2.036 RESID 69 (T): HA 3.910 3.910 3.931 -0.021 RESID 69 (T): C 175.500 175.500 176.517 -1.017 RESID 69 (T): CA 65.600 65.600 66.333 -0.733 RESID 69 (T): CB 68.900 68.900 68.675 0.225 RESID 69 (T): H 7.710 7.710 7.613 0.097 RESID 70 (F): N 122.800 122.800 121.710 1.090 RESID 70 (F): HA 4.320 4.320 3.764 0.556 RESID 70 (F): C 176.000 176.000 176.553 -0.553 RESID 70 (F): CA 60.500 60.500 60.992 -0.492 RESID 70 (F): CB 39.100 39.100 38.816 0.284 RESID 70 (F): H 7.680 7.680 8.116 -0.436 RESID 71 (E): N 118.400 118.400 118.391 0.009 RESID 71 (E): HA 3.370 3.370 3.433 -0.063 RESID 71 (E): C 179.900 179.900 178.828 1.072 RESID 71 (E): CA 60.200 60.200 58.801 1.399 RESID 71 (E): CB 29.200 29.200 29.153 0.047 RESID 71 (E): H 8.660 8.660 7.938 0.722 RESID 72 (R): N 119.500 119.500 119.626 -0.126 RESID 72 (R): HA 4.160 4.160 4.163 -0.003 RESID 72 (R): C 179.200 179.200 178.870 0.330 RESID 72 (R): CA 59.100 59.100 57.935 1.165 RESID 72 (R): CB 30.100 30.100 29.234 0.866 RESID 72 (R): H 7.960 7.960 8.107 -0.147 RESID 73 (N): N 119.900 119.900 118.343 1.557 RESID 73 (N): HA 4.510 4.510 4.480 0.030 RESID 73 (N): C 178.100 178.100 177.416 0.684 RESID 73 (N): CA 55.500 55.500 56.379 -0.879 RESID 73 (N): CB 37.400 37.400 38.294 -0.894 RESID 73 (N): H 8.610 8.610 7.669 0.941 RESID 74 (L): N 121.900 121.900 122.245 -0.345 RESID 74 (L): HA 4.250 4.250 4.313 -0.063 RESID 74 (L): C 179.100 179.100 178.343 0.757 RESID 74 (L): CA 58.300 58.300 58.498 -0.198 RESID 74 (L): CB 41.800 41.800 41.811 -0.011 RESID 74 (L): H 8.720 8.720 7.780 0.940 RESID 75 (E): N 120.700 120.700 117.883 2.817 RESID 75 (E): HA 4.110 4.110 3.961 0.149 RESID 75 (E): C 178.900 178.900 179.337 -0.437 RESID 75 (E): CA 59.900 59.900 59.756 0.144 RESID 75 (E): CB 29.300 29.300 29.464 -0.164 RESID 75 (E): H 8.070 8.070 8.366 -0.296 RESID 76 (T): N 115.700 115.700 116.526 -0.826 RESID 76 (T): HA 4.000 4.000 4.046 -0.046 RESID 76 (T): C 176.600 176.600 176.776 -0.176 RESID 76 (T): CA 66.500 66.500 66.363 0.137 RESID 76 (T): CB 69.000 69.000 68.784 0.216 RESID 76 (T): H 8.400 8.400 7.745 0.655 RESID 77 (L): N 122.200 122.200 122.891 -0.691 RESID 77 (L): HA 4.260 4.260 4.350 -0.090 RESID 77 (L): C 179.200 179.200 178.847 0.353 RESID 77 (L): CA 57.300 57.300 57.744 -0.444 RESID 77 (L): CB 41.900 41.900 41.605 0.295 RESID 77 (L): H 8.330 8.330 8.050 0.280 RESID 78 (Q): N 115.700 115.700 117.764 -2.064 RESID 78 (Q): HA 3.880 3.880 3.919 -0.039 RESID 78 (Q): C 177.600 177.600 178.598 -0.998 RESID 78 (Q): CA 61.300 61.300 59.350 1.950 RESID 78 (Q): CB 29.400 29.400 28.488 0.912 RESID 78 (Q): H 8.200 8.200 8.334 -0.134 RESID 79 (Q): N 118.400 118.400 117.361 1.039 RESID 79 (Q): HA 4.140 4.140 4.067 0.073 RESID 79 (Q): C 180.000 180.000 178.352 1.648 RESID 79 (Q): CA 59.200 59.200 58.557 0.643 RESID 79 (Q): CB 28.200 28.200 28.646 -0.446 RESID 79 (Q): H 7.980 7.980 7.808 0.172 RESID 80 (E): N 121.700 121.700 119.327 2.373 RESID 80 (E): HA 4.050 4.050 4.131 -0.081 RESID 80 (E): C 178.800 178.800 178.893 -0.093 RESID 80 (E): CA 59.300 59.300 58.395 0.905 RESID 80 (E): CB 29.600 29.600 29.864 -0.264 RESID 80 (E): H 8.400 8.400 7.789 0.611 RESID 81 (L): N 117.200 117.200 117.563 -0.363 RESID 81 (L): HA 4.300 4.300 4.124 0.176 RESID 81 (L): C 177.400 177.400 177.972 -0.572 RESID 81 (L): CA 55.100 55.100 55.670 -0.570 RESID 81 (L): CB 42.800 42.800 42.333 0.467 RESID 81 (L): H 8.120 8.120 8.176 -0.056 RESID 82 (G): N 108.900 108.900 107.405 1.495 RESID 82 (G): C 174.600 174.600 175.412 -0.812 RESID 82 (G): CA 46.300 46.300 45.755 0.545 RESID 82 (G): H 7.840 7.840 7.604 0.236 RESID 83 (I): N 121.900 121.900 116.071 5.829 RESID 83 (I): HA 4.000 4.000 4.130 -0.130 RESID 83 (I): C 175.300 175.300 175.674 -0.374 RESID 83 (I): CA 61.500 61.500 60.670 0.830 RESID 83 (I): CB 37.800 37.800 38.842 -1.042 RESID 83 (I): H 8.250 8.250 7.254 0.996 RESID 84 (E): N 126.600 126.600 121.450 5.150 RESID 84 (E): HA 4.500 4.500 4.479 0.021 RESID 84 (E): C 177.400 177.400 177.434 -0.034 RESID 84 (E): CA 55.300 55.300 54.777 0.523 RESID 84 (E): CB 32.600 32.600 32.294 0.306 RESID 84 (E): H 8.760 8.760 8.106 0.654 RESID 85 (G): N 109.400 109.400 109.352 0.048 RESID 85 (G): C 176.600 176.600 175.090 1.510 RESID 85 (G): CA 47.400 47.400 47.364 0.036 RESID 85 (G): H 8.870 8.870 8.684 0.186 RESID 86 (E): N 123.900 123.900 119.444 4.456 RESID 86 (E): HA 4.250 4.250 4.173 0.077 RESID 86 (E): C 176.200 176.200 177.928 -1.728 RESID 86 (E): CA 57.800 57.800 58.747 -0.947 RESID 86 (E): CB 29.100 29.100 29.672 -0.572 RESID 86 (E): H 9.240 9.240 8.350 0.890 RESID 87 (N): N 115.900 115.900 114.314 1.586 RESID 87 (N): HA 4.830 4.830 4.917 -0.087 RESID 87 (N): C 174.600 174.600 174.876 -0.276 RESID 87 (N): CA 53.200 53.200 52.759 0.441 RESID 87 (N): CB 39.400 39.400 39.816 -0.415 RESID 87 (N): H 8.050 8.050 7.830 0.220 RESID 88 (R): N 119.300 119.300 122.262 -2.962 RESID 88 (R): HA 4.050 4.050 4.241 -0.191 RESID 88 (R): C 176.600 176.600 174.828 1.772 RESID 88 (R): CA 56.600 56.600 56.666 -0.066 RESID 88 (R): CB 30.600 30.600 31.076 -0.476 RESID 88 (R): H 7.230 7.230 7.845 -0.615 RESID 89 (V): N 124.700 124.700 125.616 -0.916 RESID 89 (V): HA 4.290 4.290 4.621 -0.331 RESID 89 (V): CA 60.000 60.000 58.654 1.346 RESID 89 (V): CB 33.100 33.100 32.564 0.536 RESID 89 (V): H 8.780 8.780 8.526 0.254 RESID 90 (P): HA 4.510 4.510 4.694 -0.184 RESID 90 (P): C 175.100 175.100 175.410 -0.310 RESID 90 (P): CA 63.100 63.100 62.251 0.849 RESID 90 (P): CB 32.600 32.600 32.889 -0.289 RESID 91 (V): N 121.600 121.600 121.267 0.333 RESID 91 (V): HA 4.810 4.810 4.578 0.232 RESID 91 (V): C 176.100 176.100 176.018 0.082 RESID 91 (V): CA 61.300 61.300 61.711 -0.411 RESID 91 (V): CB 34.200 34.200 33.053 1.147 RESID 91 (V): H 8.030 8.030 8.370 -0.340 RESID 92 (V): N 124.800 124.800 128.488 -3.688 RESID 92 (V): HA 4.540 4.540 4.353 0.187 RESID 92 (V): C 173.600 173.600 174.769 -1.169 RESID 92 (V): CA 59.700 59.700 61.139 -1.439 RESID 92 (V): CB 34.900 34.900 32.993 1.907 RESID 92 (V): H 8.640 8.640 8.439 0.201 RESID 93 (Y): N 124.700 124.700 128.014 -3.314 RESID 93 (Y): HA 4.930 4.930 4.447 0.483 RESID 93 (Y): C 175.700 175.700 175.868 -0.168 RESID 93 (Y): CA 57.400 57.400 58.410 -1.010 RESID 93 (Y): CB 38.500 38.500 37.568 0.932 RESID 93 (Y): H 8.800 8.800 8.896 -0.096 RESID 94 (I): N 123.100 123.100 126.276 -3.176 RESID 94 (I): HA 4.510 4.510 4.377 0.133 RESID 94 (I): C 173.700 173.700 174.517 -0.817 RESID 94 (I): CA 59.200 59.200 60.295 -1.095 RESID 94 (I): CB 41.500 41.500 41.324 0.176 RESID 94 (I): H 9.000 9.000 8.495 0.505 RESID 95 (A): N 128.000 128.000 129.461 -1.461 RESID 95 (A): HA 4.990 4.990 4.535 0.455 RESID 95 (A): C 177.000 177.000 176.177 0.823 RESID 95 (A): CA 50.500 50.500 50.699 -0.199 RESID 95 (A): CB 20.400 20.400 20.005 0.395 RESID 95 (A): H 8.450 8.450 8.387 0.063 RESID 96 (E): N 122.200 122.200 123.390 -1.190 RESID 96 (E): HA 4.520 4.520 4.304 0.216 RESID 96 (E): C 176.000 176.000 176.349 -0.349 RESID 96 (E): CA 55.500 55.500 55.281 0.219 RESID 96 (E): CB 32.800 32.800 31.339 1.461 RESID 96 (E): H 8.850 8.850 8.648 0.202 RESID 97 (S): N 118.600 118.600 121.224 -2.624 RESID 97 (S): HA 4.430 4.430 4.507 -0.077 RESID 97 (S): C 174.200 174.200 175.136 -0.936 RESID 97 (S): CA 58.500 58.500 57.938 0.562 RESID 97 (S): CB 63.800 63.800 62.545 1.255 RESID 97 (S): H 8.650 8.650 8.774 -0.124 RESID 98 (D): N 123.200 123.200 126.499 -3.299 RESID 98 (D): HA 4.670 4.670 4.688 -0.018 RESID 98 (D): C 175.500 175.500 176.619 -1.119 RESID 98 (D): CA 54.400 54.400 55.609 -1.209 RESID 98 (D): CB 41.400 41.400 41.538 -0.138 RESID 98 (D): H 8.500 8.500 8.182 0.318 N HA C CA CB H RESID 10 (H): ----- 0.070 -1.055 0.326 -0.208 ----- RESID 11 (M): 1.724 -0.199 0.072 1.627 2.992 -0.370 RESID 12 (K): 2.202 -0.002 -1.194 -1.176 0.034 0.543 RESID 13 (R): -0.021 -0.005 0.753 0.444 2.186 0.040 RESID 14 (S): -2.907 -0.214 0.108 1.052 -1.450 0.101 RESID 15 (G): 2.908 ----- 0.098 -0.829 ----- -0.149 RESID 16 (R): 0.968 0.050 -1.594 -0.001 1.016 0.082 RESID 17 (E): -1.548 -0.473 0.780 -0.772 0.880 -0.261 RESID 18 (I): -0.593 0.272 -0.547 0.359 1.390 0.346 RESID 19 (T): -1.104 0.102 -0.241 -0.419 0.528 0.151 RESID 20 (W): -1.745 0.015 -0.570 -0.785 -0.403 0.227 RESID 21 (K): -1.979 -0.168 -0.015 -0.163 0.350 0.226 RESID 22 (D): 0.180 -0.099 0.523 -0.585 0.453 -0.207 RESID 23 (F): -1.214 -0.075 0.315 -0.285 -1.056 0.311 RESID 24 (V): 2.531 -0.213 0.224 0.663 1.631 0.406 RESID 25 (N): -1.785 -0.132 -0.997 -0.139 0.181 0.271 RESID 26 (N): -3.753 0.076 -1.389 -1.573 -0.073 0.390 RESID 27 (Y): -4.448 0.280 -0.861 -2.133 0.267 -0.678 RESID 28 (L): 1.483 -0.008 0.721 0.995 -0.029 0.376 RESID 29 (S): -5.120 -0.005 -1.734 -0.662 0.285 -0.190 RESID 30 (K): -2.498 -0.014 0.918 -0.847 0.004 -0.567 RESID 31 (G): -0.929 ----- 0.349 1.365 ----- -0.153 RESID 32 (V): -5.136 0.363 -0.753 -1.771 -0.161 -0.590 RESID 33 (V): 2.522 -0.563 -0.545 1.732 -1.077 0.699 RESID 34 (D): 2.496 0.082 -0.224 -0.597 0.584 0.348 RESID 35 (R): -2.078 -0.240 -1.084 0.470 0.027 0.076 RESID 36 (L): -3.789 -0.044 -1.161 -0.719 0.573 -0.513 RESID 37 (E): -4.716 0.137 -1.635 -1.646 1.413 -0.378 RESID 38 (V): -2.088 0.147 0.509 -0.170 0.390 0.559 RESID 39 (V): 2.636 0.058 -0.297 0.264 0.195 1.293 RESID 40 (N): -2.261 0.220 -1.315 -0.451 -0.537 -0.209 RESID 41 (K): -0.254 -0.424 -0.852 -0.122 0.152 0.909 RESID 42 (R): -1.963 0.440 -0.862 -1.412 1.860 0.583 RESID 43 (F): 4.021 0.237 -1.555 -0.299 -0.071 0.312 RESID 44 (V): 3.224 0.464 0.375 -0.802 -1.418 0.459 RESID 45 (R): -2.074 0.261 0.382 0.364 0.698 0.701 RESID 46 (V): -2.042 -0.002 -0.530 -0.748 1.992 0.077 RESID 47 (T): -3.682 0.278 1.013 -0.711 -0.338 -0.230 RESID 48 (F): 2.559 0.027 -0.970 1.425 0.808 0.683 RESID 49 (T): 5.761 -0.354 ----- 1.424 0.662 0.042 RESID 50 (P): ----- 0.133 1.310 0.849 1.873 ----- RESID 51 (G): 1.884 ----- 1.589 -0.405 ----- 0.495 RESID 52 (K): -4.828 -0.044 1.281 -0.355 -0.460 0.275 RESID 53 (T): -3.484 -0.254 ----- 0.891 -1.797 -0.338 RESID 54 (P): ----- 0.052 1.343 0.444 0.858 ----- RESID 55 (V): -3.855 0.212 -1.057 -1.016 0.105 0.034 RESID 56 (D): 0.661 -0.002 0.025 -0.120 -0.138 -0.118 RESID 57 (G): 1.564 ----- 0.468 1.327 ----- 0.546 RESID 58 (Q): 1.536 -0.245 0.594 1.924 -1.429 -0.073 RESID 59 (Y): -1.200 0.402 1.320 -3.352 0.316 -0.877 RESID 60 (V): 2.377 0.454 0.169 -0.038 -0.905 0.213 RESID 61 (W): 3.024 0.593 -0.609 -1.212 0.762 -0.130 RESID 62 (F): -3.312 0.056 0.784 -0.713 0.624 0.057 RESID 63 (N): 0.339 0.147 0.551 -0.226 0.690 0.439 RESID 64 (I): -5.895 -0.022 -0.047 0.439 1.725 -0.140 RESID 65 (G): -0.967 ----- -0.707 -0.214 ----- -0.141 RESID 66 (S): -1.896 0.085 0.340 0.575 0.223 -0.093 RESID 67 (V): -1.484 -0.043 -0.567 1.282 -0.092 0.245 RESID 68 (D): -0.545 0.057 0.641 -0.288 -0.153 0.278 RESID 69 (T): -2.036 -0.021 -1.017 -0.733 0.225 0.097 RESID 70 (F): 1.090 0.556 -0.553 -0.492 0.284 -0.436 RESID 71 (E): 0.009 -0.063 1.072 1.399 0.047 0.722 RESID 72 (R): -0.126 -0.003 0.330 1.165 0.866 -0.147 RESID 73 (N): 1.557 0.030 0.684 -0.879 -0.894 0.941 RESID 74 (L): -0.345 -0.063 0.757 -0.198 -0.011 0.940 RESID 75 (E): 2.817 0.149 -0.437 0.144 -0.164 -0.296 RESID 76 (T): -0.826 -0.046 -0.176 0.137 0.216 0.655 RESID 77 (L): -0.691 -0.090 0.353 -0.444 0.295 0.280 RESID 78 (Q): -2.064 -0.039 -0.998 1.950 0.912 -0.134 RESID 79 (Q): 1.039 0.073 1.648 0.643 -0.446 0.172 RESID 80 (E): 2.373 -0.081 -0.093 0.905 -0.264 0.611 RESID 81 (L): -0.363 0.176 -0.572 -0.570 0.467 -0.056 RESID 82 (G): 1.495 ----- -0.812 0.545 ----- 0.236 RESID 83 (I): 5.829 -0.130 -0.374 0.830 -1.042 0.996 RESID 84 (E): 5.150 0.021 -0.034 0.523 0.306 0.654 RESID 85 (G): 0.048 ----- 1.510 0.036 ----- 0.186 RESID 86 (E): 4.456 0.077 -1.728 -0.947 -0.572 0.890 RESID 87 (N): 1.586 -0.087 -0.276 0.441 -0.415 0.220 RESID 88 (R): -2.962 -0.191 1.772 -0.066 -0.476 -0.615 RESID 89 (V): -0.916 -0.331 ----- 1.346 0.536 0.254 RESID 90 (P): ----- -0.184 -0.310 0.849 -0.289 ----- RESID 91 (V): 0.333 0.232 0.082 -0.411 1.147 -0.340 RESID 92 (V): -3.688 0.187 -1.169 -1.439 1.907 0.201 RESID 93 (Y): -3.314 0.483 -0.168 -1.010 0.932 -0.096 RESID 94 (I): -3.176 0.133 -0.817 -1.095 0.176 0.505 RESID 95 (A): -1.461 0.455 0.823 -0.199 0.395 0.063 RESID 96 (E): -1.190 0.216 -0.349 0.219 1.461 0.202 RESID 97 (S): -2.624 -0.077 -0.936 0.562 1.255 -0.124 RESID 98 (D): -3.299 -0.018 -1.119 -1.209 -0.138 0.318 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 85 Average Difference: 0.493 +/- 2.655 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 82 Average Difference: -0.040 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 86 Average Difference: 0.120 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 90 Average Difference: 0.075 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 82 Average Difference: -0.288 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 85 Average Difference: -0.156 +/- 0.422 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 44.473 -0.973 RESID 10 (H): HA 4.590 4.590 4.435 0.155 RESID 10 (H): C 175.500 175.500 175.594 -0.094 RESID 10 (H): CA 56.500 56.500 56.607 -0.107 RESID 10 (H): CB 30.200 30.200 30.776 -0.576 RESID 11 (M): N 120.900 120.900 127.011 -6.111 RESID 11 (M): HA 4.290 4.290 4.352 -0.062 RESID 11 (M): C 176.300 176.300 174.826 1.474 RESID 11 (M): CA 55.900 55.900 54.786 1.114 RESID 11 (M): CB 32.700 32.700 30.928 1.772 RESID 11 (M): H 8.210 8.210 8.523 -0.313 RESID 12 (K): N 122.100 122.100 122.304 -0.204 RESID 12 (K): HA 4.130 4.130 4.129 0.001 RESID 12 (K): C 176.700 176.700 175.586 1.114 RESID 12 (K): CA 56.800 56.800 56.346 0.454 RESID 12 (K): CB 32.800 32.800 31.387 1.413 RESID 12 (K): H 8.300 8.300 7.648 0.652 RESID 13 (R): N 121.500 121.500 121.239 0.261 RESID 13 (R): HA 4.270 4.270 4.885 -0.615 RESID 13 (R): C 176.200 176.200 175.651 0.549 RESID 13 (R): CA 56.200 56.200 55.424 0.776 RESID 13 (R): CB 30.800 30.800 32.057 -1.257 RESID 13 (R): H 8.160 8.160 8.055 0.105 RESID 14 (S): N 116.700 116.700 115.693 1.007 RESID 14 (S): HA 4.530 4.530 4.586 -0.056 RESID 14 (S): C 173.600 173.600 175.503 -1.903 RESID 14 (S): CA 58.300 58.300 59.769 -1.469 RESID 14 (S): CB 64.100 64.100 64.402 -0.302 RESID 14 (S): H 8.160 8.160 8.719 -0.559 RESID 15 (G): N 109.300 109.300 111.190 -1.890 RESID 15 (G): C 173.000 173.000 173.500 -0.500 RESID 15 (G): CA 44.700 44.700 46.181 -1.481 RESID 15 (G): H 8.100 8.100 8.353 -0.253 RESID 16 (R): N 122.300 122.300 120.541 1.759 RESID 16 (R): HA 4.530 4.530 4.534 -0.004 RESID 16 (R): C 173.200 173.200 174.495 -1.295 RESID 16 (R): CA 55.300 55.300 54.798 0.502 RESID 16 (R): CB 32.900 32.900 32.840 0.060 RESID 16 (R): H 8.460 8.460 7.861 0.599 RESID 17 (E): N 126.800 126.800 128.536 -1.736 RESID 17 (E): HA 3.220 3.220 3.768 -0.548 RESID 17 (E): C 177.000 177.000 176.269 0.731 RESID 17 (E): CA 55.000 55.000 55.287 -0.287 RESID 17 (E): CB 30.100 30.100 28.571 1.529 RESID 17 (E): H 8.190 8.190 8.399 -0.209 RESID 18 (I): N 122.600 122.600 123.483 -0.883 RESID 18 (I): HA 4.960 4.960 4.612 0.348 RESID 18 (I): C 174.600 174.600 174.867 -0.267 RESID 18 (I): CA 59.200 59.200 59.656 -0.455 RESID 18 (I): CB 41.900 41.900 39.163 2.737 RESID 18 (I): H 8.870 8.870 8.397 0.473 RESID 19 (T): N 108.700 108.700 113.871 -5.171 RESID 19 (T): HA 4.760 4.760 4.475 0.285 RESID 19 (T): C 175.400 175.400 175.936 -0.536 RESID 19 (T): CA 59.800 59.800 59.846 -0.046 RESID 19 (T): CB 72.100 72.100 70.392 1.708 RESID 19 (T): H 8.140 8.140 8.081 0.059 RESID 20 (W): N 121.900 121.900 128.427 -6.527 RESID 20 (W): HA 3.900 3.900 4.117 -0.217 RESID 20 (W): C 176.600 176.600 176.972 -0.372 RESID 20 (W): CA 60.000 60.000 60.736 -0.736 RESID 20 (W): CB 29.300 29.300 29.581 -0.281 RESID 20 (W): H 9.060 9.060 9.031 0.029 RESID 21 (K): N 116.900 116.900 118.419 -1.519 RESID 21 (K): HA 3.660 3.660 3.795 -0.135 RESID 21 (K): C 178.200 178.200 177.928 0.272 RESID 21 (K): CA 59.700 59.700 59.659 0.041 RESID 21 (K): CB 32.200 32.200 32.016 0.184 RESID 21 (K): H 8.320 8.320 7.834 0.486 RESID 22 (D): N 119.000 119.000 119.560 -0.560 RESID 22 (D): HA 4.270 4.270 4.272 -0.002 RESID 22 (D): C 178.500 178.500 178.194 0.306 RESID 22 (D): CA 57.000 57.000 57.029 -0.029 RESID 22 (D): CB 41.300 41.300 40.671 0.629 RESID 22 (D): H 7.670 7.670 7.581 0.089 RESID 23 (F): N 120.000 120.000 120.910 -0.910 RESID 23 (F): HA 4.250 4.250 4.332 -0.082 RESID 23 (F): C 177.500 177.500 176.623 0.877 RESID 23 (F): CA 60.800 60.800 60.952 -0.152 RESID 23 (F): CB 37.600 37.600 38.760 -1.160 RESID 23 (F): H 8.430 8.430 7.867 0.563 RESID 24 (V): N 120.700 120.700 118.483 2.217 RESID 24 (V): HA 2.730 2.730 2.854 -0.124 RESID 24 (V): C 178.200 178.200 177.330 0.870 RESID 24 (V): CA 66.900 66.900 66.832 0.068 RESID 24 (V): CB 32.100 32.100 31.286 0.814 RESID 24 (V): H 8.250 8.250 7.726 0.524 RESID 25 (N): N 116.700 116.700 116.864 -0.164 RESID 25 (N): HA 4.200 4.200 4.300 -0.100 RESID 25 (N): C 176.200 176.200 177.547 -1.347 RESID 25 (N): CA 56.000 56.000 55.676 0.324 RESID 25 (N): CB 38.700 38.700 38.397 0.303 RESID 25 (N): H 8.260 8.260 8.118 0.142 RESID 26 (N): N 112.300 112.300 116.078 -3.778 RESID 26 (N): HA 4.600 4.600 4.403 0.197 RESID 26 (N): C 174.500 174.500 175.355 -0.855 RESID 26 (N): CA 53.600 53.600 54.992 -1.392 RESID 26 (N): CB 38.800 38.800 38.337 0.462 RESID 26 (N): H 8.490 8.490 7.777 0.713 RESID 27 (Y): N 113.700 113.700 116.429 -2.729 RESID 27 (Y): HA 4.830 4.830 4.499 0.331 RESID 27 (Y): C 176.500 176.500 176.787 -0.287 RESID 27 (Y): CA 58.200 58.200 59.501 -1.301 RESID 27 (Y): CB 39.300 39.300 38.764 0.536 RESID 27 (Y): H 7.000 7.000 7.199 -0.199 RESID 28 (L): N 122.700 122.700 121.050 1.650 RESID 28 (L): HA 3.830 3.830 3.846 -0.016 RESID 28 (L): C 179.700 179.700 179.313 0.387 RESID 28 (L): CA 58.300 58.300 57.526 0.774 RESID 28 (L): CB 41.400 41.400 41.659 -0.259 RESID 28 (L): H 8.180 8.180 7.984 0.196 RESID 29 (S): N 109.300 109.300 114.793 -5.493 RESID 29 (S): HA 4.120 4.120 4.286 -0.166 RESID 29 (S): C 174.000 174.000 175.471 -1.471 RESID 29 (S): CA 60.300 60.300 60.815 -0.515 RESID 29 (S): CB 63.100 63.100 63.000 0.100 RESID 29 (S): H 7.940 7.940 8.349 -0.409 RESID 30 (K): N 117.200 117.200 118.596 -1.396 RESID 30 (K): HA 4.460 4.460 4.449 0.011 RESID 30 (K): C 177.200 177.200 176.748 0.452 RESID 30 (K): CA 54.800 54.800 54.821 -0.021 RESID 30 (K): CB 33.000 33.000 32.519 0.481 RESID 30 (K): H 6.680 6.680 7.262 -0.582 RESID 31 (G): N 107.100 107.100 108.681 -1.581 RESID 31 (G): C 175.700 175.700 175.365 0.335 RESID 31 (G): CA 47.400 47.400 46.250 1.150 RESID 31 (G): H 7.660 7.660 7.592 0.068 RESID 32 (V): N 107.300 107.300 110.757 -3.457 RESID 32 (V): HA 4.630 4.630 4.547 0.083 RESID 32 (V): C 174.800 174.800 175.162 -0.362 RESID 32 (V): CA 60.800 60.800 61.611 -0.811 RESID 32 (V): CB 32.100 32.100 32.862 -0.762 RESID 32 (V): H 6.910 6.910 7.435 -0.525 RESID 33 (V): N 122.000 122.000 120.036 1.964 RESID 33 (V): HA 4.000 4.000 4.113 -0.113 RESID 33 (V): C 174.500 174.500 175.163 -0.663 RESID 33 (V): CA 63.300 63.300 61.338 1.962 RESID 33 (V): CB 32.100 32.100 32.109 -0.009 RESID 33 (V): H 8.180 8.180 7.420 0.760 RESID 34 (D): N 128.200 128.200 126.520 1.680 RESID 34 (D): HA 4.760 4.760 4.553 0.207 RESID 34 (D): C 175.400 175.400 175.559 -0.159 RESID 34 (D): CA 55.300 55.300 56.257 -0.957 RESID 34 (D): CB 43.600 43.600 42.801 0.799 RESID 34 (D): H 9.150 9.150 8.781 0.369 RESID 35 (R): N 112.200 112.200 113.783 -1.583 RESID 35 (R): HA 4.620 4.620 4.721 -0.101 RESID 35 (R): C 172.900 172.900 173.804 -0.904 RESID 35 (R): CA 55.300 55.300 54.847 0.452 RESID 35 (R): CB 33.100 33.100 33.314 -0.214 RESID 35 (R): H 7.440 7.440 7.399 0.041 RESID 36 (L): N 120.400 120.400 122.952 -2.552 RESID 36 (L): HA 5.020 5.020 5.030 -0.010 RESID 36 (L): C 174.800 174.800 175.763 -0.963 RESID 36 (L): CA 53.000 53.000 53.785 -0.785 RESID 36 (L): CB 43.900 43.900 43.605 0.295 RESID 36 (L): H 8.410 8.410 8.676 -0.266 RESID 37 (E): N 120.800 120.800 125.273 -4.473 RESID 37 (E): HA 4.930 4.930 4.760 0.170 RESID 37 (E): C 174.400 174.400 175.869 -1.469 RESID 37 (E): CA 53.300 53.300 55.122 -1.822 RESID 37 (E): CB 31.700 31.700 30.397 1.303 RESID 37 (E): H 8.470 8.470 8.652 -0.182 RESID 38 (V): N 125.600 125.600 127.515 -1.915 RESID 38 (V): HA 4.010 4.010 3.926 0.084 RESID 38 (V): C 175.500 175.500 174.975 0.525 RESID 38 (V): CA 61.400 61.400 61.659 -0.259 RESID 38 (V): CB 30.800 30.800 30.540 0.260 RESID 38 (V): H 9.130 9.130 8.338 0.792 RESID 39 (V): N 131.700 131.700 128.954 2.746 RESID 39 (V): HA 4.180 4.180 4.044 0.136 RESID 39 (V): C 175.600 175.600 176.004 -0.404 RESID 39 (V): CA 61.700 61.700 61.072 0.628 RESID 39 (V): CB 30.800 30.800 30.204 0.596 RESID 39 (V): H 9.040 9.040 7.633 1.407 RESID 40 (N): N 125.000 125.000 125.872 -0.872 RESID 40 (N): HA 4.460 4.460 4.240 0.220 RESID 40 (N): C 173.300 173.300 174.554 -1.254 RESID 40 (N): CA 54.100 54.100 54.641 -0.541 RESID 40 (N): CB 37.000 37.000 37.010 -0.010 RESID 40 (N): H 9.060 9.060 8.937 0.123 RESID 41 (K): N 109.900 109.900 109.809 0.091 RESID 41 (K): HA 3.240 3.240 3.748 -0.508 RESID 41 (K): C 175.000 175.000 175.786 -0.786 RESID 41 (K): CA 58.300 58.300 58.445 -0.145 RESID 41 (K): CB 30.600 30.600 30.938 -0.338 RESID 41 (K): H 9.250 9.250 8.230 1.020 RESID 42 (R): N 115.800 115.800 117.575 -1.775 RESID 42 (R): HA 4.710 4.710 4.285 0.425 RESID 42 (R): C 174.900 174.900 175.749 -0.849 RESID 42 (R): CA 57.200 57.200 57.297 -0.097 RESID 42 (R): CB 34.200 34.200 31.625 2.575 RESID 42 (R): H 8.110 8.110 7.527 0.583 RESID 43 (F): N 115.100 115.100 111.149 3.951 RESID 43 (F): HA 5.160 5.160 4.738 0.422 RESID 43 (F): C 171.200 171.200 172.710 -1.510 RESID 43 (F): CA 55.700 55.700 56.206 -0.506 RESID 43 (F): CB 41.100 41.100 40.602 0.498 RESID 43 (F): H 7.610 7.610 7.173 0.436 RESID 44 (V): N 121.200 121.200 118.391 2.809 RESID 44 (V): HA 4.590 4.590 4.390 0.200 RESID 44 (V): C 174.600 174.600 174.241 0.359 RESID 44 (V): CA 59.800 59.800 60.800 -1.000 RESID 44 (V): CB 32.900 32.900 34.606 -1.706 RESID 44 (V): H 9.030 9.030 8.320 0.710 RESID 45 (R): N 125.000 125.000 127.106 -2.106 RESID 45 (R): HA 4.960 4.960 4.843 0.117 RESID 45 (R): C 175.400 175.400 174.758 0.642 RESID 45 (R): CA 55.000 55.000 54.497 0.503 RESID 45 (R): CB 33.200 33.200 32.705 0.495 RESID 45 (R): H 9.320 9.320 8.875 0.445 RESID 46 (V): N 127.200 127.200 129.537 -2.337 RESID 46 (V): HA 4.110 4.110 4.223 -0.113 RESID 46 (V): C 174.700 174.700 175.301 -0.601 RESID 46 (V): CA 62.200 62.200 62.134 0.066 RESID 46 (V): CB 33.100 33.100 31.562 1.538 RESID 46 (V): H 8.770 8.770 8.725 0.045 RESID 47 (T): N 120.800 120.800 124.811 -4.011 RESID 47 (T): HA 4.700 4.700 4.920 -0.220 RESID 47 (T): C 174.500 174.500 173.732 0.768 RESID 47 (T): CA 61.300 61.300 62.566 -1.266 RESID 47 (T): CB 69.800 69.800 70.101 -0.301 RESID 47 (T): H 8.110 8.110 8.276 -0.166 RESID 48 (F): N 125.700 125.700 124.307 1.393 RESID 48 (F): HA 5.350 5.350 4.997 0.353 RESID 48 (F): C 176.000 176.000 176.463 -0.463 RESID 48 (F): CA 57.300 57.300 56.715 0.585 RESID 48 (F): CB 41.400 41.400 41.911 -0.511 RESID 48 (F): H 9.000 9.000 9.009 -0.009 RESID 49 (T): N 118.900 118.900 115.662 3.238 RESID 49 (T): HA 4.330 4.330 4.624 -0.294 RESID 49 (T): CA 61.200 61.200 59.593 1.607 RESID 49 (T): CB 69.400 69.400 68.689 0.711 RESID 49 (T): H 8.620 8.620 8.670 -0.050 RESID 50 (P): HA 4.360 4.360 4.170 0.190 RESID 50 (P): C 177.700 177.700 177.109 0.591 RESID 50 (P): CA 64.500 64.500 63.998 0.502 RESID 50 (P): CB 31.800 31.800 30.499 1.301 RESID 51 (G): N 111.300 111.300 113.014 -1.714 RESID 51 (G): C 175.200 175.200 174.567 0.633 RESID 51 (G): CA 45.400 45.400 45.299 0.101 RESID 51 (G): H 8.880 8.880 8.353 0.527 RESID 52 (K): N 118.900 118.900 121.390 -2.490 RESID 52 (K): HA 4.570 4.570 4.624 -0.054 RESID 52 (K): C 175.800 175.800 176.647 -0.847 RESID 52 (K): CA 54.800 54.800 54.946 -0.145 RESID 52 (K): CB 32.600 32.600 32.873 -0.273 RESID 52 (K): H 8.110 8.110 8.054 0.056 RESID 53 (T): N 114.700 114.700 118.977 -4.277 RESID 53 (T): HA 4.180 4.180 4.321 -0.141 RESID 53 (T): CA 60.400 60.400 61.304 -0.904 RESID 53 (T): CB 69.100 69.100 68.660 0.440 RESID 53 (T): H 7.700 7.700 7.508 0.192 RESID 54 (P): HA 4.410 4.410 4.402 0.008 RESID 54 (P): C 177.500 177.500 177.853 -0.353 RESID 54 (P): CA 63.200 63.200 62.428 0.772 RESID 54 (P): CB 32.300 32.300 32.423 -0.123 RESID 55 (V): N 119.300 119.300 121.414 -2.114 RESID 55 (V): HA 4.000 4.000 3.716 0.284 RESID 55 (V): C 176.000 176.000 176.914 -0.914 RESID 55 (V): CA 63.300 63.300 64.919 -1.619 RESID 55 (V): CB 32.400 32.400 31.970 0.431 RESID 55 (V): H 8.190 8.190 8.253 -0.063 RESID 56 (D): N 120.300 120.300 121.318 -1.018 RESID 56 (D): HA 4.570 4.570 4.671 -0.101 RESID 56 (D): C 177.000 177.000 175.464 1.536 RESID 56 (D): CA 54.300 54.300 53.419 0.881 RESID 56 (D): CB 40.700 40.700 39.742 0.958 RESID 56 (D): H 8.170 8.170 8.150 0.020 RESID 57 (G): N 108.300 108.300 112.563 -4.263 RESID 57 (G): C 173.700 173.700 173.968 -0.268 RESID 57 (G): CA 45.800 45.800 44.753 1.047 RESID 57 (G): H 8.110 8.110 7.826 0.284 RESID 58 (Q): N 118.900 118.900 118.684 0.216 RESID 58 (Q): HA 4.500 4.500 3.831 0.669 RESID 58 (Q): C 175.700 175.700 175.206 0.494 RESID 58 (Q): CA 56.200 56.200 58.112 -1.912 RESID 58 (Q): CB 30.200 30.200 29.810 0.390 RESID 58 (Q): H 8.070 8.070 7.942 0.128 RESID 59 (Y): N 118.800 118.800 115.681 3.119 RESID 59 (Y): HA 5.130 5.130 5.167 -0.037 RESID 59 (Y): C 177.500 177.500 174.756 2.744 RESID 59 (Y): CA 56.700 56.700 56.842 -0.142 RESID 59 (Y): CB 39.300 39.300 41.054 -1.754 RESID 59 (Y): H 8.110 8.110 7.693 0.417 RESID 60 (V): N 115.600 115.600 117.863 -2.263 RESID 60 (V): HA 5.500 5.500 4.867 0.633 RESID 60 (V): C 174.700 174.700 174.407 0.293 RESID 60 (V): CA 60.000 60.000 60.287 -0.287 RESID 60 (V): CB 35.000 35.000 35.422 -0.422 RESID 60 (V): H 8.250 8.250 8.497 -0.247 RESID 61 (W): N 120.800 120.800 117.202 3.598 RESID 61 (W): HA 5.920 5.920 5.473 0.447 RESID 61 (W): C 172.700 172.700 173.513 -0.813 RESID 61 (W): CA 55.000 55.000 55.965 -0.965 RESID 61 (W): CB 32.900 32.900 32.478 0.422 RESID 61 (W): H 8.500 8.500 8.595 -0.095 RESID 62 (F): N 112.100 112.100 114.170 -2.070 RESID 62 (F): HA 5.040 5.040 4.872 0.168 RESID 62 (F): C 174.800 174.800 173.525 1.275 RESID 62 (F): CA 55.400 55.400 56.512 -1.112 RESID 62 (F): CB 41.900 41.900 40.873 1.027 RESID 62 (F): H 8.700 8.700 8.800 -0.100 RESID 63 (N): N 120.800 120.800 120.098 0.702 RESID 63 (N): HA 5.160 5.160 5.035 0.125 RESID 63 (N): C 175.800 175.800 175.729 0.071 RESID 63 (N): CA 54.100 54.100 53.650 0.450 RESID 63 (N): CB 40.600 40.600 39.402 1.198 RESID 63 (N): H 9.340 9.340 8.671 0.669 RESID 64 (I): N 113.400 113.400 115.142 -1.742 RESID 64 (I): HA 4.650 4.650 4.620 0.030 RESID 64 (I): C 175.300 175.300 177.077 -1.777 RESID 64 (I): CA 60.100 60.100 60.789 -0.689 RESID 64 (I): CB 42.100 42.100 40.103 1.997 RESID 64 (I): H 7.820 7.820 8.092 -0.272 RESID 65 (G): N 110.700 110.700 110.541 0.159 RESID 65 (G): C 174.300 174.300 174.025 0.275 RESID 65 (G): CA 45.800 45.800 46.166 -0.366 RESID 65 (G): H 8.570 8.570 8.473 0.097 RESID 66 (S): N 113.800 113.800 118.380 -4.580 RESID 66 (S): HA 4.730 4.730 4.763 -0.033 RESID 66 (S): C 175.500 175.500 175.829 -0.329 RESID 66 (S): CA 56.800 56.800 55.409 1.391 RESID 66 (S): CB 64.500 64.500 64.205 0.295 RESID 66 (S): H 7.680 7.680 7.831 -0.151 RESID 67 (V): N 127.000 127.000 128.228 -1.228 RESID 67 (V): HA 3.820 3.820 3.853 -0.033 RESID 67 (V): C 176.700 176.700 177.343 -0.643 RESID 67 (V): CA 66.600 66.600 65.417 1.183 RESID 67 (V): CB 31.700 31.700 31.721 -0.021 RESID 67 (V): H 9.150 9.150 9.008 0.142 RESID 68 (D): N 118.800 118.800 118.897 -0.097 RESID 68 (D): HA 4.450 4.450 4.737 -0.287 RESID 68 (D): C 178.700 178.700 178.857 -0.157 RESID 68 (D): CA 57.300 57.300 57.584 -0.284 RESID 68 (D): CB 40.700 40.700 40.494 0.206 RESID 68 (D): H 8.320 8.320 7.952 0.368 RESID 69 (T): N 114.500 114.500 117.622 -3.122 RESID 69 (T): HA 3.910 3.910 4.010 -0.100 RESID 69 (T): C 175.500 175.500 176.125 -0.625 RESID 69 (T): CA 65.600 65.600 66.136 -0.536 RESID 69 (T): CB 68.900 68.900 68.689 0.211 RESID 69 (T): H 7.710 7.710 7.368 0.342 RESID 70 (F): N 122.800 122.800 122.683 0.117 RESID 70 (F): HA 4.320 4.320 3.988 0.332 RESID 70 (F): C 176.000 176.000 176.394 -0.394 RESID 70 (F): CA 60.500 60.500 61.196 -0.696 RESID 70 (F): CB 39.100 39.100 38.746 0.354 RESID 70 (F): H 7.680 7.680 8.062 -0.382 RESID 71 (E): N 118.400 118.400 118.334 0.066 RESID 71 (E): HA 3.370 3.370 3.563 -0.193 RESID 71 (E): C 179.900 179.900 178.915 0.985 RESID 71 (E): CA 60.200 60.200 59.525 0.675 RESID 71 (E): CB 29.200 29.200 29.219 -0.019 RESID 71 (E): H 8.660 8.660 8.509 0.151 RESID 72 (R): N 119.500 119.500 119.409 0.091 RESID 72 (R): HA 4.160 4.160 4.020 0.140 RESID 72 (R): C 179.200 179.200 178.966 0.234 RESID 72 (R): CA 59.100 59.100 59.461 -0.361 RESID 72 (R): CB 30.100 30.100 30.263 -0.163 RESID 72 (R): H 7.960 7.960 7.657 0.303 RESID 73 (N): N 119.900 119.900 118.581 1.319 RESID 73 (N): HA 4.510 4.510 4.456 0.054 RESID 73 (N): C 178.100 178.100 177.844 0.256 RESID 73 (N): CA 55.500 55.500 55.994 -0.494 RESID 73 (N): CB 37.400 37.400 38.513 -1.113 RESID 73 (N): H 8.610 8.610 7.930 0.680 RESID 74 (L): N 121.900 121.900 122.185 -0.285 RESID 74 (L): HA 4.250 4.250 4.273 -0.023 RESID 74 (L): C 179.100 179.100 178.177 0.923 RESID 74 (L): CA 58.300 58.300 58.716 -0.416 RESID 74 (L): CB 41.800 41.800 41.866 -0.066 RESID 74 (L): H 8.720 8.720 8.381 0.339 RESID 75 (E): N 120.700 120.700 117.803 2.897 RESID 75 (E): HA 4.110 4.110 4.281 -0.171 RESID 75 (E): C 178.900 178.900 179.519 -0.619 RESID 75 (E): CA 59.900 59.900 59.288 0.612 RESID 75 (E): CB 29.300 29.300 29.592 -0.292 RESID 75 (E): H 8.070 8.070 8.139 -0.069 RESID 76 (T): N 115.700 115.700 117.429 -1.729 RESID 76 (T): HA 4.000 4.000 4.031 -0.031 RESID 76 (T): C 176.600 176.600 176.440 0.160 RESID 76 (T): CA 66.500 66.500 66.580 -0.080 RESID 76 (T): CB 69.000 69.000 68.992 0.008 RESID 76 (T): H 8.400 8.400 7.816 0.584 RESID 77 (L): N 122.200 122.200 122.916 -0.716 RESID 77 (L): HA 4.260 4.260 4.137 0.123 RESID 77 (L): C 179.200 179.200 178.480 0.720 RESID 77 (L): CA 57.300 57.300 57.986 -0.686 RESID 77 (L): CB 41.900 41.900 41.786 0.114 RESID 77 (L): H 8.330 8.330 8.050 0.280 RESID 78 (Q): N 115.700 115.700 117.603 -1.903 RESID 78 (Q): HA 3.880 3.880 3.821 0.059 RESID 78 (Q): C 177.600 177.600 178.345 -0.745 RESID 78 (Q): CA 61.300 61.300 59.236 2.064 RESID 78 (Q): CB 29.400 29.400 28.562 0.838 RESID 78 (Q): H 8.200 8.200 8.478 -0.278 RESID 79 (Q): N 118.400 118.400 118.635 -0.235 RESID 79 (Q): HA 4.140 4.140 4.015 0.125 RESID 79 (Q): C 180.000 180.000 178.448 1.552 RESID 79 (Q): CA 59.200 59.200 58.560 0.640 RESID 79 (Q): CB 28.200 28.200 28.631 -0.431 RESID 79 (Q): H 7.980 7.980 7.845 0.135 RESID 80 (E): N 121.700 121.700 120.053 1.647 RESID 80 (E): HA 4.050 4.050 4.147 -0.097 RESID 80 (E): C 178.800 178.800 178.288 0.512 RESID 80 (E): CA 59.300 59.300 58.744 0.556 RESID 80 (E): CB 29.600 29.600 29.804 -0.204 RESID 80 (E): H 8.400 8.400 7.732 0.668 RESID 81 (L): N 117.200 117.200 117.046 0.154 RESID 81 (L): HA 4.300 4.300 4.306 -0.006 RESID 81 (L): C 177.400 177.400 177.641 -0.241 RESID 81 (L): CA 55.100 55.100 55.162 -0.062 RESID 81 (L): CB 42.800 42.800 42.542 0.258 RESID 81 (L): H 8.120 8.120 8.059 0.061 RESID 82 (G): N 108.900 108.900 106.535 2.365 RESID 82 (G): C 174.600 174.600 174.638 -0.038 RESID 82 (G): CA 46.300 46.300 44.913 1.387 RESID 82 (G): H 7.840 7.840 7.757 0.083 RESID 83 (I): N 121.900 121.900 123.099 -1.199 RESID 83 (I): HA 4.000 4.000 4.294 -0.294 RESID 83 (I): C 175.300 175.300 175.023 0.277 RESID 83 (I): CA 61.500 61.500 61.067 0.433 RESID 83 (I): CB 37.800 37.800 36.951 0.849 RESID 83 (I): H 8.250 8.250 7.626 0.624 RESID 84 (E): N 126.600 126.600 125.696 0.904 RESID 84 (E): HA 4.500 4.500 4.669 -0.169 RESID 84 (E): C 177.400 177.400 176.810 0.590 RESID 84 (E): CA 55.300 55.300 54.033 1.267 RESID 84 (E): CB 32.600 32.600 31.469 1.131 RESID 84 (E): H 8.760 8.760 7.681 1.079 RESID 85 (G): N 109.400 109.400 113.297 -3.897 RESID 85 (G): C 176.600 176.600 175.662 0.938 RESID 85 (G): CA 47.400 47.400 47.187 0.213 RESID 85 (G): H 8.870 8.870 8.822 0.048 RESID 86 (E): N 123.900 123.900 124.679 -0.779 RESID 86 (E): HA 4.250 4.250 4.216 0.034 RESID 86 (E): C 176.200 176.200 176.887 -0.687 RESID 86 (E): CA 57.800 57.800 57.456 0.344 RESID 86 (E): CB 29.100 29.100 29.607 -0.507 RESID 86 (E): H 9.240 9.240 8.493 0.747 RESID 87 (N): N 115.900 115.900 117.457 -1.557 RESID 87 (N): HA 4.830 4.830 4.624 0.206 RESID 87 (N): C 174.600 174.600 175.352 -0.752 RESID 87 (N): CA 53.200 53.200 53.738 -0.538 RESID 87 (N): CB 39.400 39.400 39.145 0.255 RESID 87 (N): H 8.050 8.050 7.845 0.205 RESID 88 (R): N 119.300 119.300 119.889 -0.589 RESID 88 (R): HA 4.050 4.050 4.272 -0.222 RESID 88 (R): C 176.600 176.600 175.466 1.134 RESID 88 (R): CA 56.600 56.600 56.442 0.158 RESID 88 (R): CB 30.600 30.600 31.142 -0.542 RESID 88 (R): H 7.230 7.230 7.270 -0.040 RESID 89 (V): N 124.700 124.700 121.852 2.848 RESID 89 (V): HA 4.290 4.290 4.305 -0.015 RESID 89 (V): CA 60.000 60.000 60.104 -0.104 RESID 89 (V): CB 33.100 33.100 31.777 1.323 RESID 89 (V): H 8.780 8.780 8.316 0.464 RESID 90 (P): HA 4.510 4.510 4.436 0.074 RESID 90 (P): C 175.100 175.100 175.758 -0.658 RESID 90 (P): CA 63.100 63.100 63.044 0.056 RESID 90 (P): CB 32.600 32.600 32.348 0.252 RESID 91 (V): N 121.600 121.600 124.755 -3.155 RESID 91 (V): HA 4.810 4.810 4.384 0.426 RESID 91 (V): C 176.100 176.100 175.831 0.269 RESID 91 (V): CA 61.300 61.300 61.870 -0.570 RESID 91 (V): CB 34.200 34.200 32.108 2.092 RESID 91 (V): H 8.030 8.030 8.354 -0.324 RESID 92 (V): N 124.800 124.800 128.813 -4.013 RESID 92 (V): HA 4.540 4.540 4.226 0.314 RESID 92 (V): C 173.600 173.600 175.163 -1.563 RESID 92 (V): CA 59.700 59.700 60.984 -1.284 RESID 92 (V): CB 34.900 34.900 31.870 3.030 RESID 92 (V): H 8.640 8.640 8.366 0.274 RESID 93 (Y): N 124.700 124.700 128.107 -3.407 RESID 93 (Y): HA 4.930 4.930 4.328 0.602 RESID 93 (Y): C 175.700 175.700 175.932 -0.232 RESID 93 (Y): CA 57.400 57.400 59.204 -1.804 RESID 93 (Y): CB 38.500 38.500 37.202 1.298 RESID 93 (Y): H 8.800 8.800 8.369 0.431 RESID 94 (I): N 123.100 123.100 125.365 -2.265 RESID 94 (I): HA 4.510 4.510 4.365 0.145 RESID 94 (I): C 173.700 173.700 174.705 -1.005 RESID 94 (I): CA 59.200 59.200 60.013 -0.813 RESID 94 (I): CB 41.500 41.500 41.619 -0.119 RESID 94 (I): H 9.000 9.000 8.368 0.632 RESID 95 (A): N 128.000 128.000 128.576 -0.576 RESID 95 (A): HA 4.990 4.990 4.719 0.271 RESID 95 (A): C 177.000 177.000 176.498 0.502 RESID 95 (A): CA 50.500 50.500 50.768 -0.268 RESID 95 (A): CB 20.400 20.400 19.188 1.212 RESID 95 (A): H 8.450 8.450 8.471 -0.021 RESID 96 (E): N 122.200 122.200 125.521 -3.321 RESID 96 (E): HA 4.520 4.520 3.889 0.631 RESID 96 (E): C 176.000 176.000 176.680 -0.680 RESID 96 (E): CA 55.500 55.500 58.587 -3.087 RESID 96 (E): CB 32.800 32.800 30.451 2.349 RESID 96 (E): H 8.850 8.850 8.902 -0.052 RESID 97 (S): N 118.600 118.600 110.134 8.466 RESID 97 (S): HA 4.430 4.430 4.605 -0.175 RESID 97 (S): C 174.200 174.200 174.420 -0.220 RESID 97 (S): CA 58.500 58.500 57.849 0.651 RESID 97 (S): CB 63.800 63.800 64.609 -0.809 RESID 97 (S): H 8.650 8.650 7.752 0.898 RESID 98 (D): N 123.200 123.200 121.957 1.243 RESID 98 (D): HA 4.670 4.670 4.429 0.241 RESID 98 (D): C 175.500 175.500 176.372 -0.872 RESID 98 (D): CA 54.400 54.400 55.604 -1.204 RESID 98 (D): CB 41.400 41.400 41.141 0.259 RESID 98 (D): H 8.500 8.500 8.473 0.027 N HA C CA CB H RESID 10 (H): ----- 0.155 -0.094 -0.107 -0.576 ----- RESID 11 (M): -6.111 -0.062 1.474 1.114 1.772 -0.313 RESID 12 (K): -0.204 0.001 1.114 0.454 1.413 0.652 RESID 13 (R): 0.261 -0.615 0.549 0.776 -1.257 0.105 RESID 14 (S): 1.007 -0.056 -1.903 -1.469 -0.302 -0.559 RESID 15 (G): -1.890 ----- -0.500 -1.481 ----- -0.253 RESID 16 (R): 1.759 -0.004 -1.295 0.502 0.060 0.599 RESID 17 (E): -1.736 -0.548 0.731 -0.287 1.529 -0.209 RESID 18 (I): -0.883 0.348 -0.267 -0.455 2.737 0.473 RESID 19 (T): -5.171 0.285 -0.536 -0.046 1.708 0.059 RESID 20 (W): -6.527 -0.217 -0.372 -0.736 -0.281 0.029 RESID 21 (K): -1.519 -0.135 0.272 0.041 0.184 0.486 RESID 22 (D): -0.560 -0.002 0.306 -0.029 0.629 0.089 RESID 23 (F): -0.910 -0.082 0.877 -0.152 -1.160 0.563 RESID 24 (V): 2.217 -0.124 0.870 0.068 0.814 0.524 RESID 25 (N): -0.164 -0.100 -1.347 0.324 0.303 0.142 RESID 26 (N): -3.778 0.197 -0.855 -1.392 0.462 0.713 RESID 27 (Y): -2.729 0.331 -0.287 -1.301 0.536 -0.199 RESID 28 (L): 1.650 -0.016 0.387 0.774 -0.259 0.196 RESID 29 (S): -5.493 -0.166 -1.471 -0.515 0.100 -0.409 RESID 30 (K): -1.396 0.011 0.452 -0.021 0.481 -0.582 RESID 31 (G): -1.581 ----- 0.335 1.150 ----- 0.068 RESID 32 (V): -3.457 0.083 -0.362 -0.811 -0.762 -0.525 RESID 33 (V): 1.964 -0.113 -0.663 1.962 -0.009 0.760 RESID 34 (D): 1.680 0.207 -0.159 -0.957 0.799 0.369 RESID 35 (R): -1.583 -0.101 -0.904 0.452 -0.214 0.041 RESID 36 (L): -2.552 -0.010 -0.963 -0.785 0.295 -0.266 RESID 37 (E): -4.473 0.170 -1.469 -1.822 1.303 -0.182 RESID 38 (V): -1.915 0.084 0.525 -0.259 0.260 0.792 RESID 39 (V): 2.746 0.136 -0.404 0.628 0.596 1.407 RESID 40 (N): -0.872 0.220 -1.254 -0.541 -0.010 0.123 RESID 41 (K): 0.091 -0.508 -0.786 -0.145 -0.338 1.020 RESID 42 (R): -1.775 0.425 -0.849 -0.097 2.575 0.583 RESID 43 (F): 3.951 0.422 -1.510 -0.506 0.498 0.436 RESID 44 (V): 2.809 0.200 0.359 -1.000 -1.706 0.710 RESID 45 (R): -2.106 0.117 0.642 0.503 0.495 0.445 RESID 46 (V): -2.337 -0.113 -0.601 0.066 1.538 0.045 RESID 47 (T): -4.011 -0.220 0.768 -1.266 -0.301 -0.166 RESID 48 (F): 1.393 0.353 -0.463 0.585 -0.511 -0.009 RESID 49 (T): 3.238 -0.294 ----- 1.607 0.711 -0.050 RESID 50 (P): ----- 0.190 0.591 0.502 1.301 ----- RESID 51 (G): -1.714 ----- 0.633 0.101 ----- 0.527 RESID 52 (K): -2.490 -0.054 -0.847 -0.145 -0.273 0.056 RESID 53 (T): -4.277 -0.141 ----- -0.904 0.440 0.192 RESID 54 (P): ----- 0.008 -0.353 0.772 -0.123 ----- RESID 55 (V): -2.114 0.284 -0.914 -1.619 0.431 -0.063 RESID 56 (D): -1.018 -0.101 1.536 0.881 0.958 0.020 RESID 57 (G): -4.263 ----- -0.268 1.047 ----- 0.284 RESID 58 (Q): 0.216 0.669 0.494 -1.912 0.390 0.128 RESID 59 (Y): 3.119 -0.037 2.744 -0.142 -1.754 0.417 RESID 60 (V): -2.263 0.633 0.293 -0.287 -0.422 -0.247 RESID 61 (W): 3.598 0.447 -0.813 -0.965 0.422 -0.095 RESID 62 (F): -2.070 0.168 1.275 -1.112 1.027 -0.100 RESID 63 (N): 0.702 0.125 0.071 0.450 1.198 0.669 RESID 64 (I): -1.742 0.030 -1.777 -0.689 1.997 -0.272 RESID 65 (G): 0.159 ----- 0.275 -0.366 ----- 0.097 RESID 66 (S): -4.580 -0.033 -0.329 1.391 0.295 -0.151 RESID 67 (V): -1.228 -0.033 -0.643 1.183 -0.021 0.142 RESID 68 (D): -0.097 -0.287 -0.157 -0.284 0.206 0.368 RESID 69 (T): -3.122 -0.100 -0.625 -0.536 0.211 0.342 RESID 70 (F): 0.117 0.332 -0.394 -0.696 0.354 -0.382 RESID 71 (E): 0.066 -0.193 0.985 0.675 -0.019 0.151 RESID 72 (R): 0.091 0.140 0.234 -0.361 -0.163 0.303 RESID 73 (N): 1.319 0.054 0.256 -0.494 -1.113 0.680 RESID 74 (L): -0.285 -0.023 0.923 -0.416 -0.066 0.339 RESID 75 (E): 2.897 -0.171 -0.619 0.612 -0.292 -0.069 RESID 76 (T): -1.729 -0.031 0.160 -0.080 0.008 0.584 RESID 77 (L): -0.716 0.123 0.720 -0.686 0.114 0.280 RESID 78 (Q): -1.903 0.059 -0.745 2.064 0.838 -0.278 RESID 79 (Q): -0.235 0.125 1.552 0.640 -0.431 0.135 RESID 80 (E): 1.647 -0.097 0.512 0.556 -0.204 0.668 RESID 81 (L): 0.154 -0.006 -0.241 -0.062 0.258 0.061 RESID 82 (G): 2.365 ----- -0.038 1.387 ----- 0.083 RESID 83 (I): -1.199 -0.294 0.277 0.433 0.849 0.624 RESID 84 (E): 0.904 -0.169 0.590 1.267 1.131 1.079 RESID 85 (G): -3.897 ----- 0.938 0.213 ----- 0.048 RESID 86 (E): -0.779 0.034 -0.687 0.344 -0.507 0.747 RESID 87 (N): -1.557 0.206 -0.752 -0.538 0.255 0.205 RESID 88 (R): -0.589 -0.222 1.134 0.158 -0.542 -0.040 RESID 89 (V): 2.848 -0.015 ----- -0.104 1.323 0.464 RESID 90 (P): ----- 0.074 -0.658 0.056 0.252 ----- RESID 91 (V): -3.155 0.426 0.269 -0.570 2.092 -0.324 RESID 92 (V): -4.013 0.314 -1.563 -1.284 3.030 0.274 RESID 93 (Y): -3.407 0.602 -0.232 -1.804 1.298 0.431 RESID 94 (I): -2.265 0.145 -1.005 -0.813 -0.119 0.632 RESID 95 (A): -0.576 0.271 0.502 -0.268 1.212 -0.021 RESID 96 (E): -3.321 0.631 -0.680 -3.087 2.349 -0.052 RESID 97 (S): 8.466 -0.175 -0.220 0.651 -0.809 0.898 RESID 98 (D): 1.243 0.241 -0.872 -1.204 0.259 0.027 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 85 Average Difference: 0.843 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 82 Average Difference: -0.054 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 86 Average Difference: 0.094 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 90 Average Difference: 0.136 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 1.008 ppm Count: 82 Average Difference: -0.387 +/- 0.937 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 85 Average Difference: -0.207 +/- 0.396 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 46.572 -3.072 RESID 10 (H): HA 4.590 4.590 4.709 -0.119 RESID 10 (H): C 175.500 175.500 174.949 0.551 RESID 10 (H): CA 56.500 56.500 56.268 0.232 RESID 10 (H): CB 30.200 30.200 30.516 -0.316 RESID 11 (M): N 120.900 120.900 117.794 3.106 RESID 11 (M): HA 4.290 4.290 4.235 0.055 RESID 11 (M): C 176.300 176.300 176.152 0.148 RESID 11 (M): CA 55.900 55.900 55.753 0.147 RESID 11 (M): CB 32.700 32.700 32.344 0.356 RESID 11 (M): H 8.210 8.210 8.617 -0.407 RESID 12 (K): N 122.100 122.100 123.776 -1.676 RESID 12 (K): HA 4.130 4.130 4.342 -0.212 RESID 12 (K): C 176.700 176.700 176.619 0.081 RESID 12 (K): CA 56.800 56.800 56.244 0.556 RESID 12 (K): CB 32.800 32.800 32.658 0.142 RESID 12 (K): H 8.300 8.300 8.500 -0.200 RESID 13 (R): N 121.500 121.500 128.338 -6.838 RESID 13 (R): HA 4.270 4.270 4.457 -0.187 RESID 13 (R): C 176.200 176.200 175.400 0.800 RESID 13 (R): CA 56.200 56.200 56.700 -0.500 RESID 13 (R): CB 30.800 30.800 28.509 2.291 RESID 13 (R): H 8.160 8.160 9.025 -0.865 RESID 14 (S): N 116.700 116.700 118.056 -1.356 RESID 14 (S): HA 4.530 4.530 4.947 -0.417 RESID 14 (S): C 173.600 173.600 174.486 -0.886 RESID 14 (S): CA 58.300 58.300 57.913 0.387 RESID 14 (S): CB 64.100 64.100 64.951 -0.851 RESID 14 (S): H 8.160 8.160 8.024 0.136 RESID 15 (G): N 109.300 109.300 110.543 -1.243 RESID 15 (G): C 173.000 173.000 174.398 -1.398 RESID 15 (G): CA 44.700 44.700 44.722 -0.022 RESID 15 (G): H 8.100 8.100 8.477 -0.377 RESID 16 (R): N 122.300 122.300 124.543 -2.243 RESID 16 (R): HA 4.530 4.530 4.738 -0.208 RESID 16 (R): C 173.200 173.200 175.315 -2.115 RESID 16 (R): CA 55.300 55.300 53.183 2.117 RESID 16 (R): CB 32.900 32.900 31.568 1.332 RESID 16 (R): H 8.460 8.460 8.270 0.190 RESID 17 (E): N 126.800 126.800 125.790 1.010 RESID 17 (E): HA 3.220 3.220 4.403 -1.183 RESID 17 (E): C 177.000 177.000 176.640 0.360 RESID 17 (E): CA 55.000 55.000 56.648 -1.648 RESID 17 (E): CB 30.100 30.100 28.553 1.547 RESID 17 (E): H 8.190 8.190 8.773 -0.583 RESID 18 (I): N 122.600 122.600 121.423 1.177 RESID 18 (I): HA 4.960 4.960 4.622 0.338 RESID 18 (I): C 174.600 174.600 175.321 -0.721 RESID 18 (I): CA 59.200 59.200 59.527 -0.327 RESID 18 (I): CB 41.900 41.900 39.806 2.094 RESID 18 (I): H 8.870 8.870 8.503 0.367 RESID 19 (T): N 108.700 108.700 110.628 -1.928 RESID 19 (T): HA 4.760 4.760 4.724 0.036 RESID 19 (T): C 175.400 175.400 175.440 -0.040 RESID 19 (T): CA 59.800 59.800 59.701 0.099 RESID 19 (T): CB 72.100 72.100 71.941 0.159 RESID 19 (T): H 8.140 8.140 8.568 -0.428 RESID 20 (W): N 121.900 121.900 123.313 -1.413 RESID 20 (W): HA 3.900 3.900 4.002 -0.102 RESID 20 (W): C 176.600 176.600 177.166 -0.566 RESID 20 (W): CA 60.000 60.000 60.881 -0.881 RESID 20 (W): CB 29.300 29.300 29.692 -0.392 RESID 20 (W): H 9.060 9.060 8.703 0.357 RESID 21 (K): N 116.900 116.900 118.630 -1.730 RESID 21 (K): HA 3.660 3.660 3.902 -0.242 RESID 21 (K): C 178.200 178.200 178.248 -0.048 RESID 21 (K): CA 59.700 59.700 59.428 0.272 RESID 21 (K): CB 32.200 32.200 31.807 0.393 RESID 21 (K): H 8.320 8.320 7.986 0.334 RESID 22 (D): N 119.000 119.000 119.834 -0.834 RESID 22 (D): HA 4.270 4.270 4.506 -0.236 RESID 22 (D): C 178.500 178.500 178.784 -0.284 RESID 22 (D): CA 57.000 57.000 57.966 -0.966 RESID 22 (D): CB 41.300 41.300 40.734 0.566 RESID 22 (D): H 7.670 7.670 7.593 0.077 RESID 23 (F): N 120.000 120.000 121.095 -1.095 RESID 23 (F): HA 4.250 4.250 4.326 -0.076 RESID 23 (F): C 177.500 177.500 176.686 0.814 RESID 23 (F): CA 60.800 60.800 61.008 -0.208 RESID 23 (F): CB 37.600 37.600 38.733 -1.133 RESID 23 (F): H 8.430 8.430 7.815 0.615 RESID 24 (V): N 120.700 120.700 118.642 2.058 RESID 24 (V): HA 2.730 2.730 2.939 -0.209 RESID 24 (V): C 178.200 178.200 177.676 0.524 RESID 24 (V): CA 66.900 66.900 67.117 -0.217 RESID 24 (V): CB 32.100 32.100 31.242 0.858 RESID 24 (V): H 8.250 8.250 8.023 0.227 RESID 25 (N): N 116.700 116.700 117.524 -0.824 RESID 25 (N): HA 4.200 4.200 4.407 -0.207 RESID 25 (N): C 176.200 176.200 177.961 -1.761 RESID 25 (N): CA 56.000 56.000 56.159 -0.159 RESID 25 (N): CB 38.700 38.700 38.415 0.285 RESID 25 (N): H 8.260 8.260 7.948 0.312 RESID 26 (N): N 112.300 112.300 117.446 -5.146 RESID 26 (N): HA 4.600 4.600 4.428 0.172 RESID 26 (N): C 174.500 174.500 175.611 -1.111 RESID 26 (N): CA 53.600 53.600 55.343 -1.743 RESID 26 (N): CB 38.800 38.800 38.233 0.567 RESID 26 (N): H 8.490 8.490 8.020 0.470 RESID 27 (Y): N 113.700 113.700 116.979 -3.279 RESID 27 (Y): HA 4.830 4.830 4.612 0.218 RESID 27 (Y): C 176.500 176.500 177.082 -0.582 RESID 27 (Y): CA 58.200 58.200 59.657 -1.457 RESID 27 (Y): CB 39.300 39.300 39.043 0.257 RESID 27 (Y): H 7.000 7.000 7.180 -0.180 RESID 28 (L): N 122.700 122.700 121.425 1.275 RESID 28 (L): HA 3.830 3.830 3.869 -0.039 RESID 28 (L): C 179.700 179.700 178.907 0.793 RESID 28 (L): CA 58.300 58.300 57.084 1.216 RESID 28 (L): CB 41.400 41.400 41.633 -0.233 RESID 28 (L): H 8.180 8.180 8.099 0.081 RESID 29 (S): N 109.300 109.300 113.372 -4.072 RESID 29 (S): HA 4.120 4.120 4.177 -0.057 RESID 29 (S): C 174.000 174.000 175.744 -1.744 RESID 29 (S): CA 60.300 60.300 60.717 -0.417 RESID 29 (S): CB 63.100 63.100 62.871 0.229 RESID 29 (S): H 7.940 7.940 8.411 -0.471 RESID 30 (K): N 117.200 117.200 119.241 -2.041 RESID 30 (K): HA 4.460 4.460 4.427 0.033 RESID 30 (K): C 177.200 177.200 176.396 0.804 RESID 30 (K): CA 54.800 54.800 55.629 -0.829 RESID 30 (K): CB 33.000 33.000 32.800 0.200 RESID 30 (K): H 6.680 6.680 7.244 -0.564 RESID 31 (G): N 107.100 107.100 107.677 -0.577 RESID 31 (G): C 175.700 175.700 175.599 0.101 RESID 31 (G): CA 47.400 47.400 45.803 1.597 RESID 31 (G): H 7.660 7.660 7.678 -0.019 RESID 32 (V): N 107.300 107.300 113.196 -5.896 RESID 32 (V): HA 4.630 4.630 4.217 0.413 RESID 32 (V): C 174.800 174.800 175.641 -0.841 RESID 32 (V): CA 60.800 60.800 63.102 -2.303 RESID 32 (V): CB 32.100 32.100 32.246 -0.146 RESID 32 (V): H 6.910 6.910 7.420 -0.510 RESID 33 (V): N 122.000 122.000 119.183 2.817 RESID 33 (V): HA 4.000 4.000 4.429 -0.429 RESID 33 (V): C 174.500 174.500 175.304 -0.804 RESID 33 (V): CA 63.300 63.300 61.651 1.649 RESID 33 (V): CB 32.100 32.100 33.138 -1.038 RESID 33 (V): H 8.180 8.180 7.275 0.905 RESID 34 (D): N 128.200 128.200 125.939 2.261 RESID 34 (D): HA 4.760 4.760 4.712 0.048 RESID 34 (D): C 175.400 175.400 175.524 -0.124 RESID 34 (D): CA 55.300 55.300 55.642 -0.342 RESID 34 (D): CB 43.600 43.600 43.363 0.237 RESID 34 (D): H 9.150 9.150 8.917 0.233 RESID 35 (R): N 112.200 112.200 114.302 -2.102 RESID 35 (R): HA 4.620 4.620 4.864 -0.244 RESID 35 (R): C 172.900 172.900 173.849 -0.949 RESID 35 (R): CA 55.300 55.300 54.728 0.572 RESID 35 (R): CB 33.100 33.100 33.512 -0.412 RESID 35 (R): H 7.440 7.440 7.330 0.110 RESID 36 (L): N 120.400 120.400 122.064 -1.664 RESID 36 (L): HA 5.020 5.020 5.155 -0.135 RESID 36 (L): C 174.800 174.800 175.658 -0.858 RESID 36 (L): CA 53.000 53.000 53.529 -0.529 RESID 36 (L): CB 43.900 43.900 44.276 -0.376 RESID 36 (L): H 8.410 8.410 8.657 -0.247 RESID 37 (E): N 120.800 120.800 125.274 -4.474 RESID 37 (E): HA 4.930 4.930 4.509 0.421 RESID 37 (E): C 174.400 174.400 175.674 -1.274 RESID 37 (E): CA 53.300 53.300 55.703 -2.404 RESID 37 (E): CB 31.700 31.700 29.913 1.787 RESID 37 (E): H 8.470 8.470 8.514 -0.044 RESID 38 (V): N 125.600 125.600 127.471 -1.871 RESID 38 (V): HA 4.010 4.010 4.124 -0.114 RESID 38 (V): C 175.500 175.500 175.026 0.474 RESID 38 (V): CA 61.400 61.400 60.804 0.596 RESID 38 (V): CB 30.800 30.800 30.521 0.279 RESID 38 (V): H 9.130 9.130 8.793 0.337 RESID 39 (V): N 131.700 131.700 128.931 2.769 RESID 39 (V): HA 4.180 4.180 3.842 0.338 RESID 39 (V): C 175.600 175.600 176.173 -0.573 RESID 39 (V): CA 61.700 61.700 62.082 -0.382 RESID 39 (V): CB 30.800 30.800 30.004 0.796 RESID 39 (V): H 9.040 9.040 7.789 1.251 RESID 40 (N): N 125.000 125.000 125.033 -0.033 RESID 40 (N): HA 4.460 4.460 4.259 0.201 RESID 40 (N): C 173.300 173.300 174.472 -1.172 RESID 40 (N): CA 54.100 54.100 54.718 -0.619 RESID 40 (N): CB 37.000 37.000 36.502 0.498 RESID 40 (N): H 9.060 9.060 8.998 0.062 RESID 41 (K): N 109.900 109.900 111.710 -1.810 RESID 41 (K): HA 3.240 3.240 3.790 -0.550 RESID 41 (K): C 175.000 175.000 175.586 -0.586 RESID 41 (K): CA 58.300 58.300 58.006 0.294 RESID 41 (K): CB 30.600 30.600 30.974 -0.374 RESID 41 (K): H 9.250 9.250 7.838 1.412 RESID 42 (R): N 115.800 115.800 117.436 -1.636 RESID 42 (R): HA 4.710 4.710 4.298 0.412 RESID 42 (R): C 174.900 174.900 175.506 -0.606 RESID 42 (R): CA 57.200 57.200 58.533 -1.333 RESID 42 (R): CB 34.200 34.200 32.497 1.703 RESID 42 (R): H 8.110 8.110 7.666 0.444 RESID 43 (F): N 115.100 115.100 111.741 3.359 RESID 43 (F): HA 5.160 5.160 5.062 0.098 RESID 43 (F): C 171.200 171.200 172.765 -1.565 RESID 43 (F): CA 55.700 55.700 55.937 -0.237 RESID 43 (F): CB 41.100 41.100 41.839 -0.739 RESID 43 (F): H 7.610 7.610 7.337 0.273 RESID 44 (V): N 121.200 121.200 118.780 2.420 RESID 44 (V): HA 4.590 4.590 4.352 0.238 RESID 44 (V): C 174.600 174.600 175.087 -0.487 RESID 44 (V): CA 59.800 59.800 60.235 -0.435 RESID 44 (V): CB 32.900 32.900 34.046 -1.146 RESID 44 (V): H 9.030 9.030 8.653 0.377 RESID 45 (R): N 125.000 125.000 126.314 -1.314 RESID 45 (R): HA 4.960 4.960 4.681 0.279 RESID 45 (R): C 175.400 175.400 175.474 -0.074 RESID 45 (R): CA 55.000 55.000 54.877 0.123 RESID 45 (R): CB 33.200 33.200 31.596 1.604 RESID 45 (R): H 9.320 9.320 8.512 0.808 RESID 46 (V): N 127.200 127.200 127.502 -0.302 RESID 46 (V): HA 4.110 4.110 3.991 0.119 RESID 46 (V): C 174.700 174.700 175.081 -0.381 RESID 46 (V): CA 62.200 62.200 62.656 -0.456 RESID 46 (V): CB 33.100 33.100 31.383 1.717 RESID 46 (V): H 8.770 8.770 8.452 0.318 RESID 47 (T): N 120.800 120.800 124.097 -3.297 RESID 47 (T): HA 4.700 4.700 4.337 0.363 RESID 47 (T): C 174.500 174.500 173.742 0.758 RESID 47 (T): CA 61.300 61.300 62.152 -0.852 RESID 47 (T): CB 69.800 69.800 69.562 0.238 RESID 47 (T): H 8.110 8.110 8.159 -0.049 RESID 48 (F): N 125.700 125.700 126.249 -0.549 RESID 48 (F): HA 5.350 5.350 5.189 0.161 RESID 48 (F): C 176.000 176.000 177.059 -1.059 RESID 48 (F): CA 57.300 57.300 57.501 -0.201 RESID 48 (F): CB 41.400 41.400 40.144 1.256 RESID 48 (F): H 9.000 9.000 8.712 0.288 RESID 49 (T): N 118.900 118.900 118.730 0.170 RESID 49 (T): HA 4.330 4.330 4.614 -0.284 RESID 49 (T): CA 61.200 61.200 59.556 1.644 RESID 49 (T): CB 69.400 69.400 69.882 -0.482 RESID 49 (T): H 8.620 8.620 8.635 -0.015 RESID 50 (P): HA 4.360 4.360 4.277 0.083 RESID 50 (P): C 177.700 177.700 177.469 0.231 RESID 50 (P): CA 64.500 64.500 64.550 -0.050 RESID 50 (P): CB 31.800 31.800 31.657 0.143 RESID 51 (G): N 111.300 111.300 110.967 0.333 RESID 51 (G): C 175.200 175.200 175.032 0.168 RESID 51 (G): CA 45.400 45.400 45.691 -0.291 RESID 51 (G): H 8.880 8.880 8.823 0.057 RESID 52 (K): N 118.900 118.900 120.365 -1.465 RESID 52 (K): HA 4.570 4.570 4.508 0.062 RESID 52 (K): C 175.800 175.800 176.398 -0.598 RESID 52 (K): CA 54.800 54.800 56.043 -1.243 RESID 52 (K): CB 32.600 32.600 33.802 -1.202 RESID 52 (K): H 8.110 8.110 7.833 0.277 RESID 53 (T): N 114.700 114.700 118.218 -3.518 RESID 53 (T): HA 4.180 4.180 4.304 -0.124 RESID 53 (T): CA 60.400 60.400 61.251 -0.850 RESID 53 (T): CB 69.100 69.100 68.873 0.228 RESID 53 (T): H 7.700 7.700 7.552 0.148 RESID 54 (P): HA 4.410 4.410 4.462 -0.052 RESID 54 (P): C 177.500 177.500 177.064 0.436 RESID 54 (P): CA 63.200 63.200 62.588 0.612 RESID 54 (P): CB 32.300 32.300 31.143 1.157 RESID 55 (V): N 119.300 119.300 123.515 -4.215 RESID 55 (V): HA 4.000 4.000 3.805 0.195 RESID 55 (V): C 176.000 176.000 176.046 -0.046 RESID 55 (V): CA 63.300 63.300 63.873 -0.573 RESID 55 (V): CB 32.400 32.400 32.144 0.257 RESID 55 (V): H 8.190 8.190 8.376 -0.186 RESID 56 (D): N 120.300 120.300 117.806 2.494 RESID 56 (D): HA 4.570 4.570 4.508 0.062 RESID 56 (D): C 177.000 177.000 176.887 0.113 RESID 56 (D): CA 54.300 54.300 54.346 -0.046 RESID 56 (D): CB 40.700 40.700 40.805 -0.105 RESID 56 (D): H 8.170 8.170 8.132 0.038 RESID 57 (G): N 108.300 108.300 109.087 -0.787 RESID 57 (G): C 173.700 173.700 173.078 0.622 RESID 57 (G): CA 45.800 45.800 44.896 0.904 RESID 57 (G): H 8.110 8.110 7.780 0.330 RESID 58 (Q): N 118.900 118.900 124.101 -5.201 RESID 58 (Q): HA 4.500 4.500 4.992 -0.492 RESID 58 (Q): C 175.700 175.700 174.407 1.293 RESID 58 (Q): CA 56.200 56.200 54.544 1.656 RESID 58 (Q): CB 30.200 30.200 30.214 -0.014 RESID 58 (Q): H 8.070 8.070 8.056 0.014 RESID 59 (Y): N 118.800 118.800 124.694 -5.894 RESID 59 (Y): HA 5.130 5.130 4.850 0.280 RESID 59 (Y): C 177.500 177.500 175.324 2.176 RESID 59 (Y): CA 56.700 56.700 57.436 -0.736 RESID 59 (Y): CB 39.300 39.300 40.056 -0.756 RESID 59 (Y): H 8.110 8.110 9.021 -0.911 RESID 60 (V): N 115.600 115.600 117.708 -2.108 RESID 60 (V): HA 5.500 5.500 5.325 0.175 RESID 60 (V): C 174.700 174.700 174.915 -0.215 RESID 60 (V): CA 60.000 60.000 60.028 -0.028 RESID 60 (V): CB 35.000 35.000 34.594 0.406 RESID 60 (V): H 8.250 8.250 8.548 -0.298 RESID 61 (W): N 120.800 120.800 121.730 -0.930 RESID 61 (W): HA 5.920 5.920 5.498 0.422 RESID 61 (W): C 172.700 172.700 173.527 -0.827 RESID 61 (W): CA 55.000 55.000 55.563 -0.563 RESID 61 (W): CB 32.900 32.900 32.724 0.176 RESID 61 (W): H 8.500 8.500 8.880 -0.380 RESID 62 (F): N 112.100 112.100 114.295 -2.195 RESID 62 (F): HA 5.040 5.040 4.784 0.256 RESID 62 (F): C 174.800 174.800 173.507 1.293 RESID 62 (F): CA 55.400 55.400 56.577 -1.177 RESID 62 (F): CB 41.900 41.900 41.155 0.745 RESID 62 (F): H 8.700 8.700 8.692 0.008 RESID 63 (N): N 120.800 120.800 120.379 0.421 RESID 63 (N): HA 5.160 5.160 5.246 -0.086 RESID 63 (N): C 175.800 175.800 175.395 0.405 RESID 63 (N): CA 54.100 54.100 53.405 0.695 RESID 63 (N): CB 40.600 40.600 39.837 0.763 RESID 63 (N): H 9.340 9.340 8.888 0.452 RESID 64 (I): N 113.400 113.400 122.373 -8.973 RESID 64 (I): HA 4.650 4.650 4.530 0.120 RESID 64 (I): C 175.300 175.300 175.776 -0.476 RESID 64 (I): CA 60.100 60.100 61.110 -1.010 RESID 64 (I): CB 42.100 42.100 37.505 4.595 RESID 64 (I): H 7.820 7.820 7.806 0.014 RESID 65 (G): N 110.700 110.700 114.367 -3.667 RESID 65 (G): C 174.300 174.300 174.993 -0.693 RESID 65 (G): CA 45.800 45.800 46.071 -0.271 RESID 65 (G): H 8.570 8.570 8.813 -0.243 RESID 66 (S): N 113.800 113.800 115.468 -1.668 RESID 66 (S): HA 4.730 4.730 4.777 -0.047 RESID 66 (S): C 175.500 175.500 174.875 0.625 RESID 66 (S): CA 56.800 56.800 56.547 0.253 RESID 66 (S): CB 64.500 64.500 64.394 0.106 RESID 66 (S): H 7.680 7.680 7.673 0.007 RESID 67 (V): N 127.000 127.000 128.595 -1.595 RESID 67 (V): HA 3.820 3.820 3.785 0.035 RESID 67 (V): C 176.700 176.700 177.087 -0.387 RESID 67 (V): CA 66.600 66.600 65.614 0.986 RESID 67 (V): CB 31.700 31.700 32.041 -0.341 RESID 67 (V): H 9.150 9.150 8.874 0.276 RESID 68 (D): N 118.800 118.800 118.654 0.146 RESID 68 (D): HA 4.450 4.450 4.383 0.067 RESID 68 (D): C 178.700 178.700 178.081 0.619 RESID 68 (D): CA 57.300 57.300 57.468 -0.168 RESID 68 (D): CB 40.700 40.700 40.767 -0.068 RESID 68 (D): H 8.320 8.320 8.159 0.161 RESID 69 (T): N 114.500 114.500 116.864 -2.364 RESID 69 (T): HA 3.910 3.910 3.910 -0.000 RESID 69 (T): C 175.500 175.500 176.245 -0.745 RESID 69 (T): CA 65.600 65.600 65.814 -0.214 RESID 69 (T): CB 68.900 68.900 68.805 0.095 RESID 69 (T): H 7.710 7.710 7.299 0.411 RESID 70 (F): N 122.800 122.800 122.183 0.617 RESID 70 (F): HA 4.320 4.320 3.619 0.701 RESID 70 (F): C 176.000 176.000 176.972 -0.972 RESID 70 (F): CA 60.500 60.500 61.118 -0.618 RESID 70 (F): CB 39.100 39.100 39.001 0.099 RESID 70 (F): H 7.680 7.680 8.026 -0.346 RESID 71 (E): N 118.400 118.400 118.802 -0.402 RESID 71 (E): HA 3.370 3.370 3.639 -0.269 RESID 71 (E): C 179.900 179.900 179.127 0.773 RESID 71 (E): CA 60.200 60.200 59.769 0.431 RESID 71 (E): CB 29.200 29.200 29.552 -0.352 RESID 71 (E): H 8.660 8.660 8.235 0.425 RESID 72 (R): N 119.500 119.500 118.601 0.899 RESID 72 (R): HA 4.160 4.160 4.058 0.102 RESID 72 (R): C 179.200 179.200 179.025 0.175 RESID 72 (R): CA 59.100 59.100 59.367 -0.267 RESID 72 (R): CB 30.100 30.100 30.132 -0.032 RESID 72 (R): H 7.960 7.960 7.884 0.076 RESID 73 (N): N 119.900 119.900 118.742 1.158 RESID 73 (N): HA 4.510 4.510 4.571 -0.061 RESID 73 (N): C 178.100 178.100 177.566 0.534 RESID 73 (N): CA 55.500 55.500 56.434 -0.934 RESID 73 (N): CB 37.400 37.400 38.682 -1.282 RESID 73 (N): H 8.610 8.610 7.898 0.712 RESID 74 (L): N 121.900 121.900 122.603 -0.703 RESID 74 (L): HA 4.250 4.250 4.320 -0.070 RESID 74 (L): C 179.100 179.100 178.560 0.540 RESID 74 (L): CA 58.300 58.300 58.537 -0.237 RESID 74 (L): CB 41.800 41.800 41.795 0.005 RESID 74 (L): H 8.720 8.720 8.103 0.617 RESID 75 (E): N 120.700 120.700 117.668 3.032 RESID 75 (E): HA 4.110 4.110 3.995 0.115 RESID 75 (E): C 178.900 178.900 179.273 -0.373 RESID 75 (E): CA 59.900 59.900 59.438 0.462 RESID 75 (E): CB 29.300 29.300 28.936 0.364 RESID 75 (E): H 8.070 8.070 8.312 -0.242 RESID 76 (T): N 115.700 115.700 117.418 -1.718 RESID 76 (T): HA 4.000 4.000 4.070 -0.070 RESID 76 (T): C 176.600 176.600 176.582 0.018 RESID 76 (T): CA 66.500 66.500 66.488 0.012 RESID 76 (T): CB 69.000 69.000 68.725 0.275 RESID 76 (T): H 8.400 8.400 7.663 0.737 RESID 77 (L): N 122.200 122.200 121.556 0.644 RESID 77 (L): HA 4.260 4.260 3.971 0.289 RESID 77 (L): C 179.200 179.200 179.114 0.086 RESID 77 (L): CA 57.300 57.300 58.283 -0.984 RESID 77 (L): CB 41.900 41.900 40.755 1.145 RESID 77 (L): H 8.330 8.330 8.461 -0.131 RESID 78 (Q): N 115.700 115.700 117.128 -1.428 RESID 78 (Q): HA 3.880 3.880 3.856 0.024 RESID 78 (Q): C 177.600 177.600 178.510 -0.910 RESID 78 (Q): CA 61.300 61.300 59.160 2.140 RESID 78 (Q): CB 29.400 29.400 28.471 0.929 RESID 78 (Q): H 8.200 8.200 8.200 -0.000 RESID 79 (Q): N 118.400 118.400 119.037 -0.637 RESID 79 (Q): HA 4.140 4.140 4.000 0.140 RESID 79 (Q): C 180.000 180.000 178.824 1.176 RESID 79 (Q): CA 59.200 59.200 58.967 0.233 RESID 79 (Q): CB 28.200 28.200 28.660 -0.459 RESID 79 (Q): H 7.980 7.980 7.961 0.019 RESID 80 (E): N 121.700 121.700 119.274 2.426 RESID 80 (E): HA 4.050 4.050 4.130 -0.080 RESID 80 (E): C 178.800 178.800 178.788 0.012 RESID 80 (E): CA 59.300 59.300 58.470 0.830 RESID 80 (E): CB 29.600 29.600 29.439 0.161 RESID 80 (E): H 8.400 8.400 7.863 0.537 RESID 81 (L): N 117.200 117.200 116.901 0.299 RESID 81 (L): HA 4.300 4.300 4.272 0.028 RESID 81 (L): C 177.400 177.400 178.080 -0.680 RESID 81 (L): CA 55.100 55.100 55.337 -0.237 RESID 81 (L): CB 42.800 42.800 42.353 0.447 RESID 81 (L): H 8.120 8.120 8.115 0.005 RESID 82 (G): N 108.900 108.900 106.858 2.042 RESID 82 (G): C 174.600 174.600 174.684 -0.084 RESID 82 (G): CA 46.300 46.300 45.244 1.056 RESID 82 (G): H 7.840 7.840 7.565 0.275 RESID 83 (I): N 121.900 121.900 123.241 -1.341 RESID 83 (I): HA 4.000 4.000 3.853 0.147 RESID 83 (I): C 175.300 175.300 174.927 0.373 RESID 83 (I): CA 61.500 61.500 62.608 -1.108 RESID 83 (I): CB 37.800 37.800 36.670 1.130 RESID 83 (I): H 8.250 8.250 7.735 0.515 RESID 84 (E): N 126.600 126.600 125.135 1.465 RESID 84 (E): HA 4.500 4.500 4.650 -0.150 RESID 84 (E): C 177.400 177.400 176.771 0.629 RESID 84 (E): CA 55.300 55.300 54.649 0.651 RESID 84 (E): CB 32.600 32.600 33.662 -1.062 RESID 84 (E): H 8.760 8.760 7.758 1.002 RESID 85 (G): N 109.400 109.400 112.108 -2.708 RESID 85 (G): C 176.600 176.600 175.278 1.322 RESID 85 (G): CA 47.400 47.400 47.445 -0.045 RESID 85 (G): H 8.870 8.870 8.840 0.030 RESID 86 (E): N 123.900 123.900 123.851 0.049 RESID 86 (E): HA 4.250 4.250 4.281 -0.031 RESID 86 (E): C 176.200 176.200 177.729 -1.529 RESID 86 (E): CA 57.800 57.800 57.695 0.105 RESID 86 (E): CB 29.100 29.100 29.952 -0.852 RESID 86 (E): H 9.240 9.240 8.566 0.674 RESID 87 (N): N 115.900 115.900 116.485 -0.585 RESID 87 (N): HA 4.830 4.830 4.635 0.195 RESID 87 (N): C 174.600 174.600 175.572 -0.972 RESID 87 (N): CA 53.200 53.200 53.335 -0.135 RESID 87 (N): CB 39.400 39.400 38.984 0.416 RESID 87 (N): H 8.050 8.050 7.790 0.260 RESID 88 (R): N 119.300 119.300 119.688 -0.388 RESID 88 (R): HA 4.050 4.050 4.128 -0.078 RESID 88 (R): C 176.600 176.600 175.712 0.888 RESID 88 (R): CA 56.600 56.600 56.866 -0.266 RESID 88 (R): CB 30.600 30.600 30.852 -0.252 RESID 88 (R): H 7.230 7.230 7.331 -0.101 RESID 89 (V): N 124.700 124.700 124.987 -0.287 RESID 89 (V): HA 4.290 4.290 4.658 -0.368 RESID 89 (V): CA 60.000 60.000 59.542 0.458 RESID 89 (V): CB 33.100 33.100 31.770 1.331 RESID 89 (V): H 8.780 8.780 8.590 0.190 RESID 90 (P): HA 4.510 4.510 4.542 -0.032 RESID 90 (P): C 175.100 175.100 175.160 -0.060 RESID 90 (P): CA 63.100 63.100 62.372 0.728 RESID 90 (P): CB 32.600 32.600 33.082 -0.482 RESID 91 (V): N 121.600 121.600 121.996 -0.396 RESID 91 (V): HA 4.810 4.810 4.406 0.404 RESID 91 (V): C 176.100 176.100 176.067 0.033 RESID 91 (V): CA 61.300 61.300 61.912 -0.612 RESID 91 (V): CB 34.200 34.200 32.687 1.513 RESID 91 (V): H 8.030 8.030 8.336 -0.306 RESID 92 (V): N 124.800 124.800 129.198 -4.398 RESID 92 (V): HA 4.540 4.540 4.212 0.328 RESID 92 (V): C 173.600 173.600 174.817 -1.217 RESID 92 (V): CA 59.700 59.700 61.236 -1.536 RESID 92 (V): CB 34.900 34.900 31.765 3.135 RESID 92 (V): H 8.640 8.640 8.726 -0.086 RESID 93 (Y): N 124.700 124.700 127.894 -3.194 RESID 93 (Y): HA 4.930 4.930 4.516 0.414 RESID 93 (Y): C 175.700 175.700 176.069 -0.369 RESID 93 (Y): CA 57.400 57.400 58.512 -1.112 RESID 93 (Y): CB 38.500 38.500 36.810 1.690 RESID 93 (Y): H 8.800 8.800 8.371 0.429 RESID 94 (I): N 123.100 123.100 124.985 -1.885 RESID 94 (I): HA 4.510 4.510 4.154 0.356 RESID 94 (I): C 173.700 173.700 174.860 -1.160 RESID 94 (I): CA 59.200 59.200 61.005 -1.805 RESID 94 (I): CB 41.500 41.500 38.879 2.621 RESID 94 (I): H 9.000 9.000 8.122 0.878 RESID 95 (A): N 128.000 128.000 130.869 -2.869 RESID 95 (A): HA 4.990 4.990 4.896 0.094 RESID 95 (A): C 177.000 177.000 177.986 -0.986 RESID 95 (A): CA 50.500 50.500 50.605 -0.105 RESID 95 (A): CB 20.400 20.400 19.086 1.314 RESID 95 (A): H 8.450 8.450 8.615 -0.165 RESID 96 (E): N 122.200 122.200 124.157 -1.957 RESID 96 (E): HA 4.520 4.520 4.147 0.373 RESID 96 (E): C 176.000 176.000 176.723 -0.723 RESID 96 (E): CA 55.500 55.500 56.939 -1.439 RESID 96 (E): CB 32.800 32.800 30.123 2.677 RESID 96 (E): H 8.850 8.850 8.542 0.308 RESID 97 (S): N 118.600 118.600 115.398 3.202 RESID 97 (S): HA 4.430 4.430 4.296 0.134 RESID 97 (S): C 174.200 174.200 173.924 0.276 RESID 97 (S): CA 58.500 58.500 58.375 0.125 RESID 97 (S): CB 63.800 63.800 63.350 0.450 RESID 97 (S): H 8.650 8.650 7.949 0.701 RESID 98 (D): N 123.200 123.200 123.455 -0.255 RESID 98 (D): HA 4.670 4.670 4.529 0.141 RESID 98 (D): C 175.500 175.500 177.142 -1.642 RESID 98 (D): CA 54.400 54.400 54.893 -0.493 RESID 98 (D): CB 41.400 41.400 41.136 0.264 RESID 98 (D): H 8.500 8.500 8.416 0.084 N HA C CA CB H RESID 10 (H): ----- -0.119 0.551 0.232 -0.316 ----- RESID 11 (M): 3.106 0.055 0.148 0.147 0.356 -0.407 RESID 12 (K): -1.676 -0.212 0.081 0.556 0.142 -0.200 RESID 13 (R): -6.838 -0.187 0.800 -0.500 2.291 -0.865 RESID 14 (S): -1.356 -0.417 -0.886 0.387 -0.851 0.136 RESID 15 (G): -1.243 ----- -1.398 -0.022 ----- -0.377 RESID 16 (R): -2.243 -0.208 -2.115 2.117 1.332 0.190 RESID 17 (E): 1.010 -1.183 0.360 -1.648 1.547 -0.583 RESID 18 (I): 1.177 0.338 -0.721 -0.327 2.094 0.367 RESID 19 (T): -1.928 0.036 -0.040 0.099 0.159 -0.428 RESID 20 (W): -1.413 -0.102 -0.566 -0.881 -0.392 0.357 RESID 21 (K): -1.730 -0.242 -0.048 0.272 0.393 0.334 RESID 22 (D): -0.834 -0.236 -0.284 -0.966 0.566 0.077 RESID 23 (F): -1.095 -0.076 0.814 -0.208 -1.133 0.615 RESID 24 (V): 2.058 -0.209 0.524 -0.217 0.858 0.227 RESID 25 (N): -0.824 -0.207 -1.761 -0.159 0.285 0.312 RESID 26 (N): -5.146 0.172 -1.111 -1.743 0.567 0.470 RESID 27 (Y): -3.279 0.218 -0.582 -1.457 0.257 -0.180 RESID 28 (L): 1.275 -0.039 0.793 1.216 -0.233 0.081 RESID 29 (S): -4.072 -0.057 -1.744 -0.417 0.229 -0.471 RESID 30 (K): -2.041 0.033 0.804 -0.829 0.200 -0.564 RESID 31 (G): -0.577 ----- 0.101 1.597 ----- -0.019 RESID 32 (V): -5.896 0.413 -0.841 -2.303 -0.146 -0.510 RESID 33 (V): 2.817 -0.429 -0.804 1.649 -1.038 0.905 RESID 34 (D): 2.261 0.048 -0.124 -0.342 0.237 0.233 RESID 35 (R): -2.102 -0.244 -0.949 0.572 -0.412 0.110 RESID 36 (L): -1.664 -0.135 -0.858 -0.529 -0.376 -0.247 RESID 37 (E): -4.474 0.421 -1.274 -2.404 1.787 -0.044 RESID 38 (V): -1.871 -0.114 0.474 0.596 0.279 0.337 RESID 39 (V): 2.769 0.338 -0.573 -0.382 0.796 1.251 RESID 40 (N): -0.033 0.201 -1.172 -0.619 0.498 0.062 RESID 41 (K): -1.810 -0.550 -0.586 0.294 -0.374 1.412 RESID 42 (R): -1.636 0.412 -0.606 -1.333 1.703 0.444 RESID 43 (F): 3.359 0.098 -1.565 -0.237 -0.739 0.273 RESID 44 (V): 2.420 0.238 -0.487 -0.435 -1.146 0.377 RESID 45 (R): -1.314 0.279 -0.074 0.123 1.604 0.808 RESID 46 (V): -0.302 0.119 -0.381 -0.456 1.717 0.318 RESID 47 (T): -3.297 0.363 0.758 -0.852 0.238 -0.049 RESID 48 (F): -0.549 0.161 -1.059 -0.201 1.256 0.288 RESID 49 (T): 0.170 -0.284 ----- 1.644 -0.482 -0.015 RESID 50 (P): ----- 0.083 0.231 -0.050 0.143 ----- RESID 51 (G): 0.333 ----- 0.168 -0.291 ----- 0.057 RESID 52 (K): -1.465 0.062 -0.598 -1.243 -1.202 0.277 RESID 53 (T): -3.518 -0.124 ----- -0.850 0.228 0.148 RESID 54 (P): ----- -0.052 0.436 0.612 1.157 ----- RESID 55 (V): -4.215 0.195 -0.046 -0.573 0.257 -0.186 RESID 56 (D): 2.494 0.062 0.113 -0.046 -0.105 0.038 RESID 57 (G): -0.787 ----- 0.622 0.904 ----- 0.330 RESID 58 (Q): -5.201 -0.492 1.293 1.656 -0.014 0.014 RESID 59 (Y): -5.894 0.280 2.176 -0.736 -0.756 -0.911 RESID 60 (V): -2.108 0.175 -0.215 -0.028 0.406 -0.298 RESID 61 (W): -0.930 0.422 -0.827 -0.563 0.176 -0.380 RESID 62 (F): -2.195 0.256 1.293 -1.177 0.745 0.008 RESID 63 (N): 0.421 -0.086 0.405 0.695 0.763 0.452 RESID 64 (I): -8.973 0.120 -0.476 -1.010 4.595 0.014 RESID 65 (G): -3.667 ----- -0.693 -0.271 ----- -0.243 RESID 66 (S): -1.668 -0.047 0.625 0.253 0.106 0.007 RESID 67 (V): -1.595 0.035 -0.387 0.986 -0.341 0.276 RESID 68 (D): 0.146 0.067 0.619 -0.168 -0.068 0.161 RESID 69 (T): -2.364 -0.000 -0.745 -0.214 0.095 0.411 RESID 70 (F): 0.617 0.701 -0.972 -0.618 0.099 -0.346 RESID 71 (E): -0.402 -0.269 0.773 0.431 -0.352 0.425 RESID 72 (R): 0.899 0.102 0.175 -0.267 -0.032 0.076 RESID 73 (N): 1.158 -0.061 0.534 -0.934 -1.282 0.712 RESID 74 (L): -0.703 -0.070 0.540 -0.237 0.005 0.617 RESID 75 (E): 3.032 0.115 -0.373 0.462 0.364 -0.242 RESID 76 (T): -1.718 -0.070 0.018 0.012 0.275 0.737 RESID 77 (L): 0.644 0.289 0.086 -0.984 1.145 -0.131 RESID 78 (Q): -1.428 0.024 -0.910 2.140 0.929 -0.000 RESID 79 (Q): -0.637 0.140 1.176 0.233 -0.459 0.019 RESID 80 (E): 2.426 -0.080 0.012 0.830 0.161 0.537 RESID 81 (L): 0.299 0.028 -0.680 -0.237 0.447 0.005 RESID 82 (G): 2.042 ----- -0.084 1.056 ----- 0.275 RESID 83 (I): -1.341 0.147 0.373 -1.108 1.130 0.515 RESID 84 (E): 1.465 -0.150 0.629 0.651 -1.062 1.002 RESID 85 (G): -2.708 ----- 1.322 -0.045 ----- 0.030 RESID 86 (E): 0.049 -0.031 -1.529 0.105 -0.852 0.674 RESID 87 (N): -0.585 0.195 -0.972 -0.135 0.416 0.260 RESID 88 (R): -0.388 -0.078 0.888 -0.266 -0.252 -0.101 RESID 89 (V): -0.287 -0.368 ----- 0.458 1.331 0.190 RESID 90 (P): ----- -0.032 -0.060 0.728 -0.482 ----- RESID 91 (V): -0.396 0.404 0.033 -0.612 1.513 -0.306 RESID 92 (V): -4.398 0.328 -1.217 -1.536 3.135 -0.086 RESID 93 (Y): -3.194 0.414 -0.369 -1.112 1.690 0.429 RESID 94 (I): -1.885 0.356 -1.160 -1.805 2.621 0.878 RESID 95 (A): -2.869 0.094 -0.986 -0.105 1.314 -0.165 RESID 96 (E): -1.957 0.373 -0.723 -1.439 2.677 0.308 RESID 97 (S): 3.202 0.134 0.276 0.125 0.450 0.701 RESID 98 (D): -0.255 0.141 -1.642 -0.493 0.264 0.084 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 85 Average Difference: 1.051 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 82 Average Difference: -0.030 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 86 Average Difference: 0.201 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 90 Average Difference: 0.198 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 82 Average Difference: -0.428 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 85 Average Difference: -0.145 +/- 0.426 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 44.664 -1.164 RESID 10 (H): HA 4.590 4.590 4.294 0.296 RESID 10 (H): C 175.500 175.500 175.783 -0.283 RESID 10 (H): CA 56.500 56.500 57.087 -0.587 RESID 10 (H): CB 30.200 30.200 30.449 -0.249 RESID 11 (M): N 120.900 120.900 126.641 -5.741 RESID 11 (M): HA 4.290 4.290 4.216 0.074 RESID 11 (M): C 176.300 176.300 176.344 -0.044 RESID 11 (M): CA 55.900 55.900 55.198 0.702 RESID 11 (M): CB 32.700 32.700 32.101 0.599 RESID 11 (M): H 8.210 8.210 8.153 0.057 RESID 12 (K): N 122.100 122.100 127.599 -5.499 RESID 12 (K): HA 4.130 4.130 3.839 0.291 RESID 12 (K): C 176.700 176.700 177.785 -1.085 RESID 12 (K): CA 56.800 56.800 58.545 -1.746 RESID 12 (K): CB 32.800 32.800 32.740 0.060 RESID 12 (K): H 8.300 8.300 8.665 -0.365 RESID 13 (R): N 121.500 121.500 116.753 4.747 RESID 13 (R): HA 4.270 4.270 3.976 0.294 RESID 13 (R): C 176.200 176.200 175.832 0.368 RESID 13 (R): CA 56.200 56.200 58.544 -2.345 RESID 13 (R): CB 30.800 30.800 28.772 2.028 RESID 13 (R): H 8.160 8.160 8.459 -0.299 RESID 14 (S): N 116.700 116.700 113.125 3.575 RESID 14 (S): HA 4.530 4.530 4.011 0.519 RESID 14 (S): C 173.600 173.600 173.249 0.351 RESID 14 (S): CA 58.300 58.300 58.270 0.030 RESID 14 (S): CB 64.100 64.100 63.739 0.361 RESID 14 (S): H 8.160 8.160 8.450 -0.290 RESID 15 (G): N 109.300 109.300 111.257 -1.957 RESID 15 (G): C 173.000 173.000 173.089 -0.089 RESID 15 (G): CA 44.700 44.700 44.764 -0.064 RESID 15 (G): H 8.100 8.100 7.949 0.151 RESID 16 (R): N 122.300 122.300 123.860 -1.560 RESID 16 (R): HA 4.530 4.530 4.614 -0.084 RESID 16 (R): C 173.200 173.200 175.332 -2.132 RESID 16 (R): CA 55.300 55.300 55.481 -0.181 RESID 16 (R): CB 32.900 32.900 31.721 1.179 RESID 16 (R): H 8.460 8.460 8.482 -0.022 RESID 17 (E): N 126.800 126.800 127.625 -0.825 RESID 17 (E): HA 3.220 3.220 4.011 -0.791 RESID 17 (E): C 177.000 177.000 176.210 0.790 RESID 17 (E): CA 55.000 55.000 56.158 -1.158 RESID 17 (E): CB 30.100 30.100 29.838 0.262 RESID 17 (E): H 8.190 8.190 8.636 -0.446 RESID 18 (I): N 122.600 122.600 121.655 0.945 RESID 18 (I): HA 4.960 4.960 4.974 -0.014 RESID 18 (I): C 174.600 174.600 174.899 -0.299 RESID 18 (I): CA 59.200 59.200 58.625 0.575 RESID 18 (I): CB 41.900 41.900 42.054 -0.154 RESID 18 (I): H 8.870 8.870 8.576 0.294 RESID 19 (T): N 108.700 108.700 111.431 -2.731 RESID 19 (T): HA 4.760 4.760 4.698 0.062 RESID 19 (T): C 175.400 175.400 175.595 -0.195 RESID 19 (T): CA 59.800 59.800 60.438 -0.638 RESID 19 (T): CB 72.100 72.100 71.312 0.788 RESID 19 (T): H 8.140 8.140 8.554 -0.414 RESID 20 (W): N 121.900 121.900 125.912 -4.012 RESID 20 (W): HA 3.900 3.900 3.892 0.008 RESID 20 (W): C 176.600 176.600 177.283 -0.683 RESID 20 (W): CA 60.000 60.000 60.944 -0.944 RESID 20 (W): CB 29.300 29.300 29.538 -0.239 RESID 20 (W): H 9.060 9.060 8.811 0.249 RESID 21 (K): N 116.900 116.900 118.916 -2.016 RESID 21 (K): HA 3.660 3.660 3.746 -0.086 RESID 21 (K): C 178.200 178.200 177.959 0.241 RESID 21 (K): CA 59.700 59.700 59.839 -0.139 RESID 21 (K): CB 32.200 32.200 31.907 0.294 RESID 21 (K): H 8.320 8.320 8.187 0.133 RESID 22 (D): N 119.000 119.000 118.329 0.671 RESID 22 (D): HA 4.270 4.270 4.260 0.010 RESID 22 (D): C 178.500 178.500 178.148 0.352 RESID 22 (D): CA 57.000 57.000 56.661 0.339 RESID 22 (D): CB 41.300 41.300 40.322 0.978 RESID 22 (D): H 7.670 7.670 7.703 -0.033 RESID 23 (F): N 120.000 120.000 121.323 -1.323 RESID 23 (F): HA 4.250 4.250 4.234 0.016 RESID 23 (F): C 177.500 177.500 176.784 0.716 RESID 23 (F): CA 60.800 60.800 61.080 -0.280 RESID 23 (F): CB 37.600 37.600 38.998 -1.397 RESID 23 (F): H 8.430 8.430 7.857 0.573 RESID 24 (V): N 120.700 120.700 118.250 2.450 RESID 24 (V): HA 2.730 2.730 2.938 -0.208 RESID 24 (V): C 178.200 178.200 177.530 0.670 RESID 24 (V): CA 66.900 66.900 66.481 0.419 RESID 24 (V): CB 32.100 32.100 30.641 1.459 RESID 24 (V): H 8.250 8.250 7.709 0.541 RESID 25 (N): N 116.700 116.700 117.027 -0.327 RESID 25 (N): HA 4.200 4.200 4.288 -0.088 RESID 25 (N): C 176.200 176.200 177.399 -1.199 RESID 25 (N): CA 56.000 56.000 55.869 0.131 RESID 25 (N): CB 38.700 38.700 38.029 0.671 RESID 25 (N): H 8.260 8.260 7.792 0.468 RESID 26 (N): N 112.300 112.300 118.220 -5.920 RESID 26 (N): HA 4.600 4.600 4.389 0.211 RESID 26 (N): C 174.500 174.500 176.221 -1.721 RESID 26 (N): CA 53.600 53.600 55.444 -1.845 RESID 26 (N): CB 38.800 38.800 38.434 0.366 RESID 26 (N): H 8.490 8.490 7.970 0.520 RESID 27 (Y): N 113.700 113.700 116.608 -2.908 RESID 27 (Y): HA 4.830 4.830 4.671 0.159 RESID 27 (Y): C 176.500 176.500 177.174 -0.674 RESID 27 (Y): CA 58.200 58.200 58.607 -0.407 RESID 27 (Y): CB 39.300 39.300 39.137 0.163 RESID 27 (Y): H 7.000 7.000 7.409 -0.409 RESID 28 (L): N 122.700 122.700 120.982 1.718 RESID 28 (L): HA 3.830 3.830 3.878 -0.048 RESID 28 (L): C 179.700 179.700 179.095 0.605 RESID 28 (L): CA 58.300 58.300 57.684 0.616 RESID 28 (L): CB 41.400 41.400 41.513 -0.113 RESID 28 (L): H 8.180 8.180 7.767 0.413 RESID 29 (S): N 109.300 109.300 114.373 -5.073 RESID 29 (S): HA 4.120 4.120 4.268 -0.148 RESID 29 (S): C 174.000 174.000 175.304 -1.304 RESID 29 (S): CA 60.300 60.300 60.552 -0.252 RESID 29 (S): CB 63.100 63.100 62.990 0.110 RESID 29 (S): H 7.940 7.940 8.230 -0.290 RESID 30 (K): N 117.200 117.200 118.598 -1.398 RESID 30 (K): HA 4.460 4.460 4.447 0.013 RESID 30 (K): C 177.200 177.200 176.621 0.579 RESID 30 (K): CA 54.800 54.800 54.720 0.080 RESID 30 (K): CB 33.000 33.000 32.655 0.345 RESID 30 (K): H 6.680 6.680 7.224 -0.544 RESID 31 (G): N 107.100 107.100 108.607 -1.507 RESID 31 (G): C 175.700 175.700 175.816 -0.116 RESID 31 (G): CA 47.400 47.400 46.538 0.862 RESID 31 (G): H 7.660 7.660 7.678 -0.018 RESID 32 (V): N 107.300 107.300 112.648 -5.348 RESID 32 (V): HA 4.630 4.630 4.228 0.402 RESID 32 (V): C 174.800 174.800 175.487 -0.687 RESID 32 (V): CA 60.800 60.800 62.822 -2.022 RESID 32 (V): CB 32.100 32.100 32.009 0.091 RESID 32 (V): H 6.910 6.910 7.572 -0.662 RESID 33 (V): N 122.000 122.000 119.507 2.493 RESID 33 (V): HA 4.000 4.000 4.215 -0.215 RESID 33 (V): C 174.500 174.500 175.238 -0.738 RESID 33 (V): CA 63.300 63.300 62.079 1.221 RESID 33 (V): CB 32.100 32.100 32.039 0.061 RESID 33 (V): H 8.180 8.180 7.533 0.647 RESID 34 (D): N 128.200 128.200 126.454 1.746 RESID 34 (D): HA 4.760 4.760 4.558 0.202 RESID 34 (D): C 175.400 175.400 175.648 -0.248 RESID 34 (D): CA 55.300 55.300 56.542 -1.242 RESID 34 (D): CB 43.600 43.600 42.742 0.858 RESID 34 (D): H 9.150 9.150 8.806 0.344 RESID 35 (R): N 112.200 112.200 113.659 -1.459 RESID 35 (R): HA 4.620 4.620 4.733 -0.113 RESID 35 (R): C 172.900 172.900 173.736 -0.836 RESID 35 (R): CA 55.300 55.300 54.787 0.513 RESID 35 (R): CB 33.100 33.100 33.377 -0.277 RESID 35 (R): H 7.440 7.440 7.530 -0.090 RESID 36 (L): N 120.400 120.400 122.863 -2.463 RESID 36 (L): HA 5.020 5.020 4.649 0.371 RESID 36 (L): C 174.800 174.800 175.373 -0.573 RESID 36 (L): CA 53.000 53.000 53.958 -0.958 RESID 36 (L): CB 43.900 43.900 43.346 0.554 RESID 36 (L): H 8.410 8.410 8.849 -0.439 RESID 37 (E): N 120.800 120.800 125.095 -4.295 RESID 37 (E): HA 4.930 4.930 4.697 0.233 RESID 37 (E): C 174.400 174.400 175.741 -1.341 RESID 37 (E): CA 53.300 53.300 55.047 -1.747 RESID 37 (E): CB 31.700 31.700 30.297 1.403 RESID 37 (E): H 8.470 8.470 8.354 0.116 RESID 38 (V): N 125.600 125.600 127.625 -2.025 RESID 38 (V): HA 4.010 4.010 3.901 0.109 RESID 38 (V): C 175.500 175.500 175.022 0.478 RESID 38 (V): CA 61.400 61.400 61.963 -0.563 RESID 38 (V): CB 30.800 30.800 31.286 -0.486 RESID 38 (V): H 9.130 9.130 8.206 0.924 RESID 39 (V): N 131.700 131.700 128.000 3.700 RESID 39 (V): HA 4.180 4.180 4.314 -0.134 RESID 39 (V): C 175.600 175.600 176.034 -0.434 RESID 39 (V): CA 61.700 61.700 60.837 0.864 RESID 39 (V): CB 30.800 30.800 31.667 -0.867 RESID 39 (V): H 9.040 9.040 7.613 1.427 RESID 40 (N): N 125.000 125.000 126.636 -1.636 RESID 40 (N): HA 4.460 4.460 4.257 0.203 RESID 40 (N): C 173.300 173.300 174.893 -1.593 RESID 40 (N): CA 54.100 54.100 54.338 -0.238 RESID 40 (N): CB 37.000 37.000 37.701 -0.701 RESID 40 (N): H 9.060 9.060 9.017 0.043 RESID 41 (K): N 109.900 109.900 109.895 0.005 RESID 41 (K): HA 3.240 3.240 3.674 -0.434 RESID 41 (K): C 175.000 175.000 176.073 -1.073 RESID 41 (K): CA 58.300 58.300 58.772 -0.471 RESID 41 (K): CB 30.600 30.600 30.671 -0.071 RESID 41 (K): H 9.250 9.250 8.355 0.894 RESID 42 (R): N 115.800 115.800 115.654 0.146 RESID 42 (R): HA 4.710 4.710 4.379 0.331 RESID 42 (R): C 174.900 174.900 176.079 -1.179 RESID 42 (R): CA 57.200 57.200 58.497 -1.297 RESID 42 (R): CB 34.200 34.200 32.271 1.929 RESID 42 (R): H 8.110 8.110 7.493 0.617 RESID 43 (F): N 115.100 115.100 112.512 2.588 RESID 43 (F): HA 5.160 5.160 4.904 0.256 RESID 43 (F): C 171.200 171.200 172.755 -1.555 RESID 43 (F): CA 55.700 55.700 56.121 -0.421 RESID 43 (F): CB 41.100 41.100 41.397 -0.297 RESID 43 (F): H 7.610 7.610 7.420 0.190 RESID 44 (V): N 121.200 121.200 118.700 2.500 RESID 44 (V): HA 4.590 4.590 4.265 0.325 RESID 44 (V): C 174.600 174.600 174.580 0.020 RESID 44 (V): CA 59.800 59.800 60.714 -0.914 RESID 44 (V): CB 32.900 32.900 33.454 -0.554 RESID 44 (V): H 9.030 9.030 8.328 0.702 RESID 45 (R): N 125.000 125.000 128.079 -3.079 RESID 45 (R): HA 4.960 4.960 4.684 0.276 RESID 45 (R): C 175.400 175.400 174.537 0.863 RESID 45 (R): CA 55.000 55.000 53.518 1.482 RESID 45 (R): CB 33.200 33.200 31.837 1.363 RESID 45 (R): H 9.320 9.320 8.755 0.565 RESID 46 (V): N 127.200 127.200 129.088 -1.888 RESID 46 (V): HA 4.110 4.110 4.069 0.041 RESID 46 (V): C 174.700 174.700 175.357 -0.657 RESID 46 (V): CA 62.200 62.200 62.520 -0.320 RESID 46 (V): CB 33.100 33.100 32.022 1.079 RESID 46 (V): H 8.770 8.770 8.738 0.032 RESID 47 (T): N 120.800 120.800 124.593 -3.793 RESID 47 (T): HA 4.700 4.700 4.426 0.274 RESID 47 (T): C 174.500 174.500 173.851 0.649 RESID 47 (T): CA 61.300 61.300 61.909 -0.609 RESID 47 (T): CB 69.800 69.800 69.696 0.104 RESID 47 (T): H 8.110 8.110 8.191 -0.081 RESID 48 (F): N 125.700 125.700 125.635 0.065 RESID 48 (F): HA 5.350 5.350 4.802 0.548 RESID 48 (F): C 176.000 176.000 176.645 -0.645 RESID 48 (F): CA 57.300 57.300 57.118 0.182 RESID 48 (F): CB 41.400 41.400 41.115 0.285 RESID 48 (F): H 9.000 9.000 9.007 -0.007 RESID 49 (T): N 118.900 118.900 115.465 3.435 RESID 49 (T): HA 4.330 4.330 4.739 -0.409 RESID 49 (T): CA 61.200 61.200 60.016 1.184 RESID 49 (T): CB 69.400 69.400 68.566 0.834 RESID 49 (T): H 8.620 8.620 8.795 -0.175 RESID 50 (P): HA 4.360 4.360 4.153 0.207 RESID 50 (P): C 177.700 177.700 178.155 -0.455 RESID 50 (P): CA 64.500 64.500 63.806 0.694 RESID 50 (P): CB 31.800 31.800 31.805 -0.005 RESID 51 (G): N 111.300 111.300 112.768 -1.468 RESID 51 (G): C 175.200 175.200 175.051 0.149 RESID 51 (G): CA 45.400 45.400 45.436 -0.036 RESID 51 (G): H 8.880 8.880 8.646 0.234 RESID 52 (K): N 118.900 118.900 121.826 -2.926 RESID 52 (K): HA 4.570 4.570 4.206 0.364 RESID 52 (K): C 175.800 175.800 177.190 -1.390 RESID 52 (K): CA 54.800 54.800 58.189 -3.389 RESID 52 (K): CB 32.600 32.600 33.201 -0.601 RESID 52 (K): H 8.110 8.110 7.925 0.185 RESID 53 (T): N 114.700 114.700 114.132 0.568 RESID 53 (T): HA 4.180 4.180 4.717 -0.537 RESID 53 (T): CA 60.400 60.400 59.922 0.478 RESID 53 (T): CB 69.100 69.100 69.682 -0.582 RESID 53 (T): H 7.700 7.700 7.697 0.003 RESID 54 (P): HA 4.410 4.410 4.666 -0.256 RESID 54 (P): C 177.500 177.500 176.196 1.304 RESID 54 (P): CA 63.200 63.200 62.012 1.188 RESID 54 (P): CB 32.300 32.300 32.706 -0.406 RESID 55 (V): N 119.300 119.300 118.613 0.687 RESID 55 (V): HA 4.000 4.000 3.738 0.262 RESID 55 (V): C 176.000 176.000 176.809 -0.809 RESID 55 (V): CA 63.300 63.300 64.959 -1.659 RESID 55 (V): CB 32.400 32.400 31.690 0.710 RESID 55 (V): H 8.190 8.190 8.167 0.023 RESID 56 (D): N 120.300 120.300 119.016 1.284 RESID 56 (D): HA 4.570 4.570 4.554 0.016 RESID 56 (D): C 177.000 177.000 176.490 0.510 RESID 56 (D): CA 54.300 54.300 54.819 -0.519 RESID 56 (D): CB 40.700 40.700 40.852 -0.152 RESID 56 (D): H 8.170 8.170 8.108 0.062 RESID 57 (G): N 108.300 108.300 107.388 0.912 RESID 57 (G): C 173.700 173.700 173.770 -0.070 RESID 57 (G): CA 45.800 45.800 44.795 1.005 RESID 57 (G): H 8.110 8.110 7.582 0.528 RESID 58 (Q): N 118.900 118.900 122.497 -3.597 RESID 58 (Q): HA 4.500 4.500 4.155 0.345 RESID 58 (Q): C 175.700 175.700 175.377 0.323 RESID 58 (Q): CA 56.200 56.200 55.867 0.333 RESID 58 (Q): CB 30.200 30.200 29.419 0.781 RESID 58 (Q): H 8.070 8.070 8.181 -0.111 RESID 59 (Y): N 118.800 118.800 122.926 -4.126 RESID 59 (Y): HA 5.130 5.130 4.760 0.370 RESID 59 (Y): C 177.500 177.500 176.047 1.453 RESID 59 (Y): CA 56.700 56.700 58.292 -1.592 RESID 59 (Y): CB 39.300 39.300 39.724 -0.423 RESID 59 (Y): H 8.110 8.110 8.318 -0.208 RESID 60 (V): N 115.600 115.600 112.644 2.956 RESID 60 (V): HA 5.500 5.500 5.495 0.005 RESID 60 (V): C 174.700 174.700 174.752 -0.052 RESID 60 (V): CA 60.000 60.000 59.958 0.042 RESID 60 (V): CB 35.000 35.000 36.542 -1.542 RESID 60 (V): H 8.250 8.250 8.371 -0.121 RESID 61 (W): N 120.800 120.800 117.615 3.185 RESID 61 (W): HA 5.920 5.920 5.557 0.363 RESID 61 (W): C 172.700 172.700 173.553 -0.853 RESID 61 (W): CA 55.000 55.000 55.770 -0.770 RESID 61 (W): CB 32.900 32.900 32.587 0.313 RESID 61 (W): H 8.500 8.500 8.706 -0.206 RESID 62 (F): N 112.100 112.100 115.638 -3.538 RESID 62 (F): HA 5.040 5.040 4.849 0.191 RESID 62 (F): C 174.800 174.800 173.641 1.159 RESID 62 (F): CA 55.400 55.400 56.622 -1.222 RESID 62 (F): CB 41.900 41.900 41.600 0.300 RESID 62 (F): H 8.700 8.700 8.342 0.358 RESID 63 (N): N 120.800 120.800 120.210 0.590 RESID 63 (N): HA 5.160 5.160 4.871 0.289 RESID 63 (N): C 175.800 175.800 175.578 0.222 RESID 63 (N): CA 54.100 54.100 52.971 1.129 RESID 63 (N): CB 40.600 40.600 39.039 1.561 RESID 63 (N): H 9.340 9.340 8.659 0.681 RESID 64 (I): N 113.400 113.400 116.111 -2.711 RESID 64 (I): HA 4.650 4.650 4.504 0.146 RESID 64 (I): C 175.300 175.300 177.446 -2.146 RESID 64 (I): CA 60.100 60.100 61.312 -1.212 RESID 64 (I): CB 42.100 42.100 39.192 2.908 RESID 64 (I): H 7.820 7.820 8.125 -0.305 RESID 65 (G): N 110.700 110.700 110.609 0.091 RESID 65 (G): C 174.300 174.300 174.160 0.140 RESID 65 (G): CA 45.800 45.800 45.997 -0.197 RESID 65 (G): H 8.570 8.570 8.290 0.280 RESID 66 (S): N 113.800 113.800 119.044 -5.244 RESID 66 (S): HA 4.730 4.730 4.663 0.067 RESID 66 (S): C 175.500 175.500 175.672 -0.172 RESID 66 (S): CA 56.800 56.800 55.516 1.284 RESID 66 (S): CB 64.500 64.500 63.651 0.849 RESID 66 (S): H 7.680 7.680 8.035 -0.355 RESID 67 (V): N 127.000 127.000 129.181 -2.181 RESID 67 (V): HA 3.820 3.820 3.874 -0.054 RESID 67 (V): C 176.700 176.700 177.262 -0.562 RESID 67 (V): CA 66.600 66.600 65.397 1.203 RESID 67 (V): CB 31.700 31.700 31.728 -0.028 RESID 67 (V): H 9.150 9.150 9.100 0.050 RESID 68 (D): N 118.800 118.800 118.919 -0.119 RESID 68 (D): HA 4.450 4.450 4.729 -0.279 RESID 68 (D): C 178.700 178.700 178.492 0.208 RESID 68 (D): CA 57.300 57.300 57.171 0.129 RESID 68 (D): CB 40.700 40.700 40.926 -0.226 RESID 68 (D): H 8.320 8.320 8.067 0.253 RESID 69 (T): N 114.500 114.500 116.634 -2.134 RESID 69 (T): HA 3.910 3.910 4.030 -0.120 RESID 69 (T): C 175.500 175.500 176.285 -0.785 RESID 69 (T): CA 65.600 65.600 66.433 -0.833 RESID 69 (T): CB 68.900 68.900 68.678 0.222 RESID 69 (T): H 7.710 7.710 7.558 0.152 RESID 70 (F): N 122.800 122.800 122.743 0.057 RESID 70 (F): HA 4.320 4.320 4.152 0.168 RESID 70 (F): C 176.000 176.000 177.580 -1.580 RESID 70 (F): CA 60.500 60.500 60.957 -0.457 RESID 70 (F): CB 39.100 39.100 38.848 0.252 RESID 70 (F): H 7.680 7.680 7.885 -0.205 RESID 71 (E): N 118.400 118.400 119.046 -0.646 RESID 71 (E): HA 3.370 3.370 3.726 -0.356 RESID 71 (E): C 179.900 179.900 178.886 1.014 RESID 71 (E): CA 60.200 60.200 59.870 0.331 RESID 71 (E): CB 29.200 29.200 29.457 -0.257 RESID 71 (E): H 8.660 8.660 8.216 0.444 RESID 72 (R): N 119.500 119.500 118.951 0.549 RESID 72 (R): HA 4.160 4.160 3.889 0.271 RESID 72 (R): C 179.200 179.200 178.734 0.466 RESID 72 (R): CA 59.100 59.100 60.220 -1.120 RESID 72 (R): CB 30.100 30.100 30.193 -0.093 RESID 72 (R): H 7.960 7.960 7.885 0.075 RESID 73 (N): N 119.900 119.900 117.036 2.864 RESID 73 (N): HA 4.510 4.510 4.588 -0.078 RESID 73 (N): C 178.100 178.100 177.628 0.472 RESID 73 (N): CA 55.500 55.500 55.536 -0.036 RESID 73 (N): CB 37.400 37.400 37.818 -0.418 RESID 73 (N): H 8.610 8.610 8.025 0.585 RESID 74 (L): N 121.900 121.900 122.502 -0.602 RESID 74 (L): HA 4.250 4.250 4.285 -0.035 RESID 74 (L): C 179.100 179.100 178.543 0.557 RESID 74 (L): CA 58.300 58.300 58.334 -0.034 RESID 74 (L): CB 41.800 41.800 41.712 0.088 RESID 74 (L): H 8.720 8.720 7.699 1.021 RESID 75 (E): N 120.700 120.700 118.613 2.087 RESID 75 (E): HA 4.110 4.110 3.987 0.123 RESID 75 (E): C 178.900 178.900 179.443 -0.543 RESID 75 (E): CA 59.900 59.900 59.473 0.427 RESID 75 (E): CB 29.300 29.300 29.195 0.105 RESID 75 (E): H 8.070 8.070 8.474 -0.404 RESID 76 (T): N 115.700 115.700 117.269 -1.569 RESID 76 (T): HA 4.000 4.000 4.205 -0.205 RESID 76 (T): C 176.600 176.600 176.668 -0.068 RESID 76 (T): CA 66.500 66.500 66.059 0.441 RESID 76 (T): CB 69.000 69.000 68.937 0.063 RESID 76 (T): H 8.400 8.400 7.783 0.617 RESID 77 (L): N 122.200 122.200 122.294 -0.094 RESID 77 (L): HA 4.260 4.260 3.962 0.298 RESID 77 (L): C 179.200 179.200 178.324 0.876 RESID 77 (L): CA 57.300 57.300 58.261 -0.961 RESID 77 (L): CB 41.900 41.900 41.752 0.148 RESID 77 (L): H 8.330 8.330 7.994 0.336 RESID 78 (Q): N 115.700 115.700 116.983 -1.283 RESID 78 (Q): HA 3.880 3.880 3.877 0.003 RESID 78 (Q): C 177.600 177.600 178.341 -0.741 RESID 78 (Q): CA 61.300 61.300 59.210 2.090 RESID 78 (Q): CB 29.400 29.400 28.552 0.848 RESID 78 (Q): H 8.200 8.200 8.381 -0.181 RESID 79 (Q): N 118.400 118.400 118.342 0.058 RESID 79 (Q): HA 4.140 4.140 4.034 0.106 RESID 79 (Q): C 180.000 180.000 178.522 1.478 RESID 79 (Q): CA 59.200 59.200 58.616 0.584 RESID 79 (Q): CB 28.200 28.200 28.342 -0.142 RESID 79 (Q): H 7.980 7.980 7.674 0.306 RESID 80 (E): N 121.700 121.700 120.183 1.517 RESID 80 (E): HA 4.050 4.050 4.155 -0.105 RESID 80 (E): C 178.800 178.800 178.637 0.163 RESID 80 (E): CA 59.300 59.300 58.225 1.075 RESID 80 (E): CB 29.600 29.600 29.568 0.032 RESID 80 (E): H 8.400 8.400 7.927 0.473 RESID 81 (L): N 117.200 117.200 117.655 -0.455 RESID 81 (L): HA 4.300 4.300 4.208 0.092 RESID 81 (L): C 177.400 177.400 177.678 -0.278 RESID 81 (L): CA 55.100 55.100 55.468 -0.368 RESID 81 (L): CB 42.800 42.800 42.212 0.588 RESID 81 (L): H 8.120 8.120 8.222 -0.102 RESID 82 (G): N 108.900 108.900 106.248 2.652 RESID 82 (G): C 174.600 174.600 174.586 0.014 RESID 82 (G): CA 46.300 46.300 45.048 1.252 RESID 82 (G): H 7.840 7.840 7.482 0.358 RESID 83 (I): N 121.900 121.900 124.803 -2.903 RESID 83 (I): HA 4.000 4.000 3.963 0.037 RESID 83 (I): C 175.300 175.300 174.660 0.640 RESID 83 (I): CA 61.500 61.500 62.189 -0.689 RESID 83 (I): CB 37.800 37.800 36.798 1.002 RESID 83 (I): H 8.250 8.250 7.809 0.441 RESID 84 (E): N 126.600 126.600 125.289 1.311 RESID 84 (E): HA 4.500 4.500 4.519 -0.019 RESID 84 (E): C 177.400 177.400 176.707 0.693 RESID 84 (E): CA 55.300 55.300 54.836 0.464 RESID 84 (E): CB 32.600 32.600 32.629 -0.029 RESID 84 (E): H 8.760 8.760 7.987 0.773 RESID 85 (G): N 109.400 109.400 112.524 -3.124 RESID 85 (G): C 176.600 176.600 175.906 0.694 RESID 85 (G): CA 47.400 47.400 46.550 0.850 RESID 85 (G): H 8.870 8.870 8.730 0.140 RESID 86 (E): N 123.900 123.900 125.163 -1.263 RESID 86 (E): HA 4.250 4.250 4.117 0.133 RESID 86 (E): C 176.200 176.200 176.596 -0.396 RESID 86 (E): CA 57.800 57.800 58.408 -0.609 RESID 86 (E): CB 29.100 29.100 28.604 0.496 RESID 86 (E): H 9.240 9.240 8.812 0.428 RESID 87 (N): N 115.900 115.900 117.287 -1.387 RESID 87 (N): HA 4.830 4.830 4.704 0.126 RESID 87 (N): C 174.600 174.600 175.488 -0.888 RESID 87 (N): CA 53.200 53.200 54.021 -0.821 RESID 87 (N): CB 39.400 39.400 39.236 0.164 RESID 87 (N): H 8.050 8.050 7.747 0.303 RESID 88 (R): N 119.300 119.300 121.104 -1.804 RESID 88 (R): HA 4.050 4.050 4.281 -0.231 RESID 88 (R): C 176.600 176.600 176.259 0.341 RESID 88 (R): CA 56.600 56.600 56.410 0.190 RESID 88 (R): CB 30.600 30.600 30.075 0.525 RESID 88 (R): H 7.230 7.230 7.293 -0.063 RESID 89 (V): N 124.700 124.700 126.448 -1.748 RESID 89 (V): HA 4.290 4.290 4.128 0.162 RESID 89 (V): CA 60.000 60.000 61.214 -1.214 RESID 89 (V): CB 33.100 33.100 31.682 1.418 RESID 89 (V): H 8.780 8.780 8.273 0.507 RESID 90 (P): HA 4.510 4.510 4.495 0.015 RESID 90 (P): C 175.100 175.100 175.321 -0.221 RESID 90 (P): CA 63.100 63.100 62.700 0.399 RESID 90 (P): CB 32.600 32.600 32.658 -0.058 RESID 91 (V): N 121.600 121.600 123.048 -1.448 RESID 91 (V): HA 4.810 4.810 4.438 0.372 RESID 91 (V): C 176.100 176.100 175.812 0.288 RESID 91 (V): CA 61.300 61.300 61.640 -0.340 RESID 91 (V): CB 34.200 34.200 33.142 1.058 RESID 91 (V): H 8.030 8.030 8.282 -0.252 RESID 92 (V): N 124.800 124.800 128.884 -4.084 RESID 92 (V): HA 4.540 4.540 4.112 0.428 RESID 92 (V): C 173.600 173.600 174.574 -0.974 RESID 92 (V): CA 59.700 59.700 61.066 -1.366 RESID 92 (V): CB 34.900 34.900 32.199 2.701 RESID 92 (V): H 8.640 8.640 8.470 0.170 RESID 93 (Y): N 124.700 124.700 127.689 -2.989 RESID 93 (Y): HA 4.930 4.930 4.543 0.387 RESID 93 (Y): C 175.700 175.700 175.717 -0.017 RESID 93 (Y): CA 57.400 57.400 58.391 -0.991 RESID 93 (Y): CB 38.500 38.500 37.293 1.207 RESID 93 (Y): H 8.800 8.800 8.470 0.330 RESID 94 (I): N 123.100 123.100 125.452 -2.352 RESID 94 (I): HA 4.510 4.510 4.295 0.215 RESID 94 (I): C 173.700 173.700 174.659 -0.959 RESID 94 (I): CA 59.200 59.200 59.418 -0.218 RESID 94 (I): CB 41.500 41.500 38.379 3.121 RESID 94 (I): H 9.000 9.000 7.969 1.031 RESID 95 (A): N 128.000 128.000 129.453 -1.453 RESID 95 (A): HA 4.990 4.990 4.343 0.647 RESID 95 (A): C 177.000 177.000 176.520 0.480 RESID 95 (A): CA 50.500 50.500 52.060 -1.560 RESID 95 (A): CB 20.400 20.400 19.614 0.786 RESID 95 (A): H 8.450 8.450 8.174 0.276 RESID 96 (E): N 122.200 122.200 122.885 -0.685 RESID 96 (E): HA 4.520 4.520 4.464 0.056 RESID 96 (E): C 176.000 176.000 175.961 0.039 RESID 96 (E): CA 55.500 55.500 55.433 0.067 RESID 96 (E): CB 32.800 32.800 30.127 2.673 RESID 96 (E): H 8.850 8.850 8.632 0.218 RESID 97 (S): N 118.600 118.600 115.487 3.113 RESID 97 (S): HA 4.430 4.430 4.685 -0.255 RESID 97 (S): C 174.200 174.200 173.980 0.220 RESID 97 (S): CA 58.500 58.500 57.492 1.008 RESID 97 (S): CB 63.800 63.800 63.509 0.291 RESID 97 (S): H 8.650 8.650 8.366 0.284 RESID 98 (D): N 123.200 123.200 125.084 -1.884 RESID 98 (D): HA 4.670 4.670 4.573 0.097 RESID 98 (D): C 175.500 175.500 175.922 -0.422 RESID 98 (D): CA 54.400 54.400 55.026 -0.626 RESID 98 (D): CB 41.400 41.400 41.461 -0.061 RESID 98 (D): H 8.500 8.500 8.865 -0.365 N HA C CA CB H RESID 10 (H): ----- 0.296 -0.283 -0.587 -0.249 ----- RESID 11 (M): -5.741 0.074 -0.044 0.702 0.599 0.057 RESID 12 (K): -5.499 0.291 -1.085 -1.746 0.060 -0.365 RESID 13 (R): 4.747 0.294 0.368 -2.345 2.028 -0.299 RESID 14 (S): 3.575 0.519 0.351 0.030 0.361 -0.290 RESID 15 (G): -1.957 ----- -0.089 -0.064 ----- 0.151 RESID 16 (R): -1.560 -0.084 -2.132 -0.181 1.179 -0.022 RESID 17 (E): -0.825 -0.791 0.790 -1.158 0.262 -0.446 RESID 18 (I): 0.945 -0.014 -0.299 0.575 -0.154 0.294 RESID 19 (T): -2.731 0.062 -0.195 -0.638 0.788 -0.414 RESID 20 (W): -4.012 0.008 -0.683 -0.944 -0.239 0.249 RESID 21 (K): -2.016 -0.086 0.241 -0.139 0.294 0.133 RESID 22 (D): 0.671 0.010 0.352 0.339 0.978 -0.033 RESID 23 (F): -1.323 0.016 0.716 -0.280 -1.397 0.573 RESID 24 (V): 2.450 -0.208 0.670 0.419 1.459 0.541 RESID 25 (N): -0.327 -0.088 -1.199 0.131 0.671 0.468 RESID 26 (N): -5.920 0.211 -1.721 -1.845 0.366 0.520 RESID 27 (Y): -2.908 0.159 -0.674 -0.407 0.163 -0.409 RESID 28 (L): 1.718 -0.048 0.605 0.616 -0.113 0.413 RESID 29 (S): -5.073 -0.148 -1.304 -0.252 0.110 -0.290 RESID 30 (K): -1.398 0.013 0.579 0.080 0.345 -0.544 RESID 31 (G): -1.507 ----- -0.116 0.862 ----- -0.018 RESID 32 (V): -5.348 0.402 -0.687 -2.022 0.091 -0.662 RESID 33 (V): 2.493 -0.215 -0.738 1.221 0.061 0.647 RESID 34 (D): 1.746 0.202 -0.248 -1.242 0.858 0.344 RESID 35 (R): -1.459 -0.113 -0.836 0.513 -0.277 -0.090 RESID 36 (L): -2.463 0.371 -0.573 -0.958 0.554 -0.439 RESID 37 (E): -4.295 0.233 -1.341 -1.747 1.403 0.116 RESID 38 (V): -2.025 0.109 0.478 -0.563 -0.486 0.924 RESID 39 (V): 3.700 -0.134 -0.434 0.864 -0.867 1.427 RESID 40 (N): -1.636 0.203 -1.593 -0.238 -0.701 0.043 RESID 41 (K): 0.005 -0.434 -1.073 -0.471 -0.071 0.894 RESID 42 (R): 0.146 0.331 -1.179 -1.297 1.929 0.617 RESID 43 (F): 2.588 0.256 -1.555 -0.421 -0.297 0.190 RESID 44 (V): 2.500 0.325 0.020 -0.914 -0.554 0.702 RESID 45 (R): -3.079 0.276 0.863 1.482 1.363 0.565 RESID 46 (V): -1.888 0.041 -0.657 -0.320 1.079 0.032 RESID 47 (T): -3.793 0.274 0.649 -0.609 0.104 -0.081 RESID 48 (F): 0.065 0.548 -0.645 0.182 0.285 -0.007 RESID 49 (T): 3.435 -0.409 ----- 1.184 0.834 -0.175 RESID 50 (P): ----- 0.207 -0.455 0.694 -0.005 ----- RESID 51 (G): -1.468 ----- 0.149 -0.036 ----- 0.234 RESID 52 (K): -2.926 0.364 -1.390 -3.389 -0.601 0.185 RESID 53 (T): 0.568 -0.537 ----- 0.478 -0.582 0.003 RESID 54 (P): ----- -0.256 1.304 1.188 -0.406 ----- RESID 55 (V): 0.687 0.262 -0.809 -1.659 0.710 0.023 RESID 56 (D): 1.284 0.016 0.510 -0.519 -0.152 0.062 RESID 57 (G): 0.912 ----- -0.070 1.005 ----- 0.528 RESID 58 (Q): -3.597 0.345 0.323 0.333 0.781 -0.111 RESID 59 (Y): -4.126 0.370 1.453 -1.592 -0.423 -0.208 RESID 60 (V): 2.956 0.005 -0.052 0.042 -1.542 -0.121 RESID 61 (W): 3.185 0.363 -0.853 -0.770 0.313 -0.206 RESID 62 (F): -3.538 0.191 1.159 -1.222 0.300 0.358 RESID 63 (N): 0.590 0.289 0.222 1.129 1.561 0.681 RESID 64 (I): -2.711 0.146 -2.146 -1.212 2.908 -0.305 RESID 65 (G): 0.091 ----- 0.140 -0.197 ----- 0.280 RESID 66 (S): -5.244 0.067 -0.172 1.284 0.849 -0.355 RESID 67 (V): -2.181 -0.054 -0.562 1.203 -0.028 0.050 RESID 68 (D): -0.119 -0.279 0.208 0.129 -0.226 0.253 RESID 69 (T): -2.134 -0.120 -0.785 -0.833 0.222 0.152 RESID 70 (F): 0.057 0.168 -1.580 -0.457 0.252 -0.205 RESID 71 (E): -0.646 -0.356 1.014 0.331 -0.257 0.444 RESID 72 (R): 0.549 0.271 0.466 -1.120 -0.093 0.075 RESID 73 (N): 2.864 -0.078 0.472 -0.036 -0.418 0.585 RESID 74 (L): -0.602 -0.035 0.557 -0.034 0.088 1.021 RESID 75 (E): 2.087 0.123 -0.543 0.427 0.105 -0.404 RESID 76 (T): -1.569 -0.205 -0.068 0.441 0.063 0.617 RESID 77 (L): -0.094 0.298 0.876 -0.961 0.148 0.336 RESID 78 (Q): -1.283 0.003 -0.741 2.090 0.848 -0.181 RESID 79 (Q): 0.058 0.106 1.478 0.584 -0.142 0.306 RESID 80 (E): 1.517 -0.105 0.163 1.075 0.032 0.473 RESID 81 (L): -0.455 0.092 -0.278 -0.368 0.588 -0.102 RESID 82 (G): 2.652 ----- 0.014 1.252 ----- 0.358 RESID 83 (I): -2.903 0.037 0.640 -0.689 1.002 0.441 RESID 84 (E): 1.311 -0.019 0.693 0.464 -0.029 0.773 RESID 85 (G): -3.124 ----- 0.694 0.850 ----- 0.140 RESID 86 (E): -1.263 0.133 -0.396 -0.609 0.496 0.428 RESID 87 (N): -1.387 0.126 -0.888 -0.821 0.164 0.303 RESID 88 (R): -1.804 -0.231 0.341 0.190 0.525 -0.063 RESID 89 (V): -1.748 0.162 ----- -1.214 1.418 0.507 RESID 90 (P): ----- 0.015 -0.221 0.399 -0.058 ----- RESID 91 (V): -1.448 0.372 0.288 -0.340 1.058 -0.252 RESID 92 (V): -4.084 0.428 -0.974 -1.366 2.701 0.170 RESID 93 (Y): -2.989 0.387 -0.017 -0.991 1.207 0.330 RESID 94 (I): -2.352 0.215 -0.959 -0.218 3.121 1.031 RESID 95 (A): -1.453 0.647 0.480 -1.560 0.786 0.276 RESID 96 (E): -0.685 0.056 0.039 0.067 2.673 0.218 RESID 97 (S): 3.113 -0.255 0.220 1.008 0.291 0.284 RESID 98 (D): -1.884 0.097 -0.422 -0.626 -0.061 -0.365 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 85 Average Difference: 0.863 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 82 Average Difference: -0.080 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 86 Average Difference: 0.177 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 90 Average Difference: 0.217 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 82 Average Difference: -0.402 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 85 Average Difference: -0.169 +/- 0.402 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 46.628 -3.128 RESID 10 (H): HA 4.590 4.590 4.645 -0.055 RESID 10 (H): C 175.500 175.500 176.162 -0.662 RESID 10 (H): CA 56.500 56.500 56.625 -0.125 RESID 10 (H): CB 30.200 30.200 30.163 0.038 RESID 11 (M): N 120.900 120.900 121.771 -0.871 RESID 11 (M): HA 4.290 4.290 4.437 -0.147 RESID 11 (M): C 176.300 176.300 175.871 0.429 RESID 11 (M): CA 55.900 55.900 54.868 1.032 RESID 11 (M): CB 32.700 32.700 33.433 -0.733 RESID 11 (M): H 8.210 8.210 7.975 0.235 RESID 12 (K): N 122.100 122.100 126.335 -4.235 RESID 12 (K): HA 4.130 4.130 4.100 0.030 RESID 12 (K): C 176.700 176.700 176.247 0.453 RESID 12 (K): CA 56.800 56.800 57.040 -0.240 RESID 12 (K): CB 32.800 32.800 30.648 2.152 RESID 12 (K): H 8.300 8.300 8.629 -0.329 RESID 13 (R): N 121.500 121.500 123.621 -2.121 RESID 13 (R): HA 4.270 4.270 4.044 0.226 RESID 13 (R): C 176.200 176.200 176.352 -0.152 RESID 13 (R): CA 56.200 56.200 56.550 -0.350 RESID 13 (R): CB 30.800 30.800 29.511 1.289 RESID 13 (R): H 8.160 8.160 8.333 -0.173 RESID 14 (S): N 116.700 116.700 116.069 0.631 RESID 14 (S): HA 4.530 4.530 4.281 0.249 RESID 14 (S): C 173.600 173.600 173.897 -0.297 RESID 14 (S): CA 58.300 58.300 60.150 -1.850 RESID 14 (S): CB 64.100 64.100 63.658 0.442 RESID 14 (S): H 8.160 8.160 8.680 -0.520 RESID 15 (G): N 109.300 109.300 104.871 4.429 RESID 15 (G): C 173.000 173.000 172.546 0.454 RESID 15 (G): CA 44.700 44.700 44.663 0.037 RESID 15 (G): H 8.100 8.100 7.366 0.734 RESID 16 (R): N 122.300 122.300 121.384 0.916 RESID 16 (R): HA 4.530 4.530 4.422 0.108 RESID 16 (R): C 173.200 173.200 175.250 -2.050 RESID 16 (R): CA 55.300 55.300 55.281 0.019 RESID 16 (R): CB 32.900 32.900 31.546 1.354 RESID 16 (R): H 8.460 8.460 8.518 -0.058 RESID 17 (E): N 126.800 126.800 127.812 -1.012 RESID 17 (E): HA 3.220 3.220 3.682 -0.462 RESID 17 (E): C 177.000 177.000 176.016 0.984 RESID 17 (E): CA 55.000 55.000 56.082 -1.082 RESID 17 (E): CB 30.100 30.100 29.839 0.261 RESID 17 (E): H 8.190 8.190 8.484 -0.294 RESID 18 (I): N 122.600 122.600 121.920 0.680 RESID 18 (I): HA 4.960 4.960 4.714 0.246 RESID 18 (I): C 174.600 174.600 174.673 -0.073 RESID 18 (I): CA 59.200 59.200 58.726 0.474 RESID 18 (I): CB 41.900 41.900 41.650 0.250 RESID 18 (I): H 8.870 8.870 8.476 0.394 RESID 19 (T): N 108.700 108.700 110.589 -1.889 RESID 19 (T): HA 4.760 4.760 4.693 0.067 RESID 19 (T): C 175.400 175.400 175.665 -0.265 RESID 19 (T): CA 59.800 59.800 60.349 -0.549 RESID 19 (T): CB 72.100 72.100 71.637 0.463 RESID 19 (T): H 8.140 8.140 8.035 0.105 RESID 20 (W): N 121.900 121.900 124.125 -2.225 RESID 20 (W): HA 3.900 3.900 3.949 -0.049 RESID 20 (W): C 176.600 176.600 177.187 -0.587 RESID 20 (W): CA 60.000 60.000 60.763 -0.763 RESID 20 (W): CB 29.300 29.300 29.682 -0.382 RESID 20 (W): H 9.060 9.060 8.787 0.273 RESID 21 (K): N 116.900 116.900 118.579 -1.679 RESID 21 (K): HA 3.660 3.660 3.827 -0.167 RESID 21 (K): C 178.200 178.200 178.153 0.047 RESID 21 (K): CA 59.700 59.700 59.832 -0.132 RESID 21 (K): CB 32.200 32.200 31.785 0.415 RESID 21 (K): H 8.320 8.320 8.139 0.181 RESID 22 (D): N 119.000 119.000 119.093 -0.093 RESID 22 (D): HA 4.270 4.270 4.294 -0.024 RESID 22 (D): C 178.500 178.500 178.315 0.185 RESID 22 (D): CA 57.000 57.000 57.186 -0.186 RESID 22 (D): CB 41.300 41.300 40.763 0.537 RESID 22 (D): H 7.670 7.670 7.600 0.070 RESID 23 (F): N 120.000 120.000 120.916 -0.916 RESID 23 (F): HA 4.250 4.250 4.322 -0.072 RESID 23 (F): C 177.500 177.500 176.844 0.656 RESID 23 (F): CA 60.800 60.800 60.913 -0.112 RESID 23 (F): CB 37.600 37.600 38.668 -1.068 RESID 23 (F): H 8.430 8.430 7.880 0.550 RESID 24 (V): N 120.700 120.700 118.464 2.236 RESID 24 (V): HA 2.730 2.730 2.766 -0.036 RESID 24 (V): C 178.200 178.200 178.129 0.071 RESID 24 (V): CA 66.900 66.900 66.499 0.401 RESID 24 (V): CB 32.100 32.100 31.131 0.969 RESID 24 (V): H 8.250 8.250 7.742 0.508 RESID 25 (N): N 116.700 116.700 116.700 0.000 RESID 25 (N): HA 4.200 4.200 4.361 -0.161 RESID 25 (N): C 176.200 176.200 176.900 -0.700 RESID 25 (N): CA 56.000 56.000 55.660 0.340 RESID 25 (N): CB 38.700 38.700 38.340 0.360 RESID 25 (N): H 8.260 8.260 7.792 0.468 RESID 26 (N): N 112.300 112.300 117.491 -5.191 RESID 26 (N): HA 4.600 4.600 4.421 0.179 RESID 26 (N): C 174.500 174.500 176.432 -1.932 RESID 26 (N): CA 53.600 53.600 55.452 -1.852 RESID 26 (N): CB 38.800 38.800 38.763 0.037 RESID 26 (N): H 8.490 8.490 7.862 0.628 RESID 27 (Y): N 113.700 113.700 118.290 -4.590 RESID 27 (Y): HA 4.830 4.830 4.630 0.200 RESID 27 (Y): C 176.500 176.500 178.180 -1.680 RESID 27 (Y): CA 58.200 58.200 60.234 -2.034 RESID 27 (Y): CB 39.300 39.300 38.848 0.452 RESID 27 (Y): H 7.000 7.000 7.437 -0.437 RESID 28 (L): N 122.700 122.700 122.125 0.575 RESID 28 (L): HA 3.830 3.830 3.770 0.060 RESID 28 (L): C 179.700 179.700 178.424 1.276 RESID 28 (L): CA 58.300 58.300 57.682 0.618 RESID 28 (L): CB 41.400 41.400 41.320 0.080 RESID 28 (L): H 8.180 8.180 8.202 -0.022 RESID 29 (S): N 109.300 109.300 113.748 -4.448 RESID 29 (S): HA 4.120 4.120 4.148 -0.028 RESID 29 (S): C 174.000 174.000 175.708 -1.708 RESID 29 (S): CA 60.300 60.300 60.759 -0.459 RESID 29 (S): CB 63.100 63.100 62.818 0.282 RESID 29 (S): H 7.940 7.940 8.077 -0.137 RESID 30 (K): N 117.200 117.200 120.789 -3.589 RESID 30 (K): HA 4.460 4.460 4.446 0.014 RESID 30 (K): C 177.200 177.200 176.331 0.869 RESID 30 (K): CA 54.800 54.800 54.599 0.201 RESID 30 (K): CB 33.000 33.000 32.581 0.419 RESID 30 (K): H 6.680 6.680 7.401 -0.721 RESID 31 (G): N 107.100 107.100 107.442 -0.342 RESID 31 (G): C 175.700 175.700 174.815 0.885 RESID 31 (G): CA 47.400 47.400 46.163 1.237 RESID 31 (G): H 7.660 7.660 7.781 -0.121 RESID 32 (V): N 107.300 107.300 111.364 -4.064 RESID 32 (V): HA 4.630 4.630 4.491 0.139 RESID 32 (V): C 174.800 174.800 175.229 -0.429 RESID 32 (V): CA 60.800 60.800 61.372 -0.572 RESID 32 (V): CB 32.100 32.100 32.763 -0.663 RESID 32 (V): H 6.910 6.910 7.203 -0.293 RESID 33 (V): N 122.000 122.000 119.821 2.179 RESID 33 (V): HA 4.000 4.000 4.030 -0.030 RESID 33 (V): C 174.500 174.500 174.843 -0.343 RESID 33 (V): CA 63.300 63.300 61.686 1.614 RESID 33 (V): CB 32.100 32.100 33.071 -0.971 RESID 33 (V): H 8.180 8.180 7.311 0.869 RESID 34 (D): N 128.200 128.200 126.133 2.067 RESID 34 (D): HA 4.760 4.760 4.644 0.116 RESID 34 (D): C 175.400 175.400 175.526 -0.126 RESID 34 (D): CA 55.300 55.300 55.933 -0.633 RESID 34 (D): CB 43.600 43.600 43.009 0.591 RESID 34 (D): H 9.150 9.150 8.905 0.245 RESID 35 (R): N 112.200 112.200 114.168 -1.968 RESID 35 (R): HA 4.620 4.620 4.917 -0.297 RESID 35 (R): C 172.900 172.900 174.049 -1.149 RESID 35 (R): CA 55.300 55.300 54.642 0.658 RESID 35 (R): CB 33.100 33.100 33.407 -0.307 RESID 35 (R): H 7.440 7.440 7.398 0.042 RESID 36 (L): N 120.400 120.400 123.544 -3.144 RESID 36 (L): HA 5.020 5.020 5.065 -0.045 RESID 36 (L): C 174.800 174.800 175.956 -1.156 RESID 36 (L): CA 53.000 53.000 53.688 -0.688 RESID 36 (L): CB 43.900 43.900 43.248 0.652 RESID 36 (L): H 8.410 8.410 8.882 -0.472 RESID 37 (E): N 120.800 120.800 125.382 -4.582 RESID 37 (E): HA 4.930 4.930 4.917 0.013 RESID 37 (E): C 174.400 174.400 176.243 -1.843 RESID 37 (E): CA 53.300 53.300 55.055 -1.755 RESID 37 (E): CB 31.700 31.700 30.231 1.469 RESID 37 (E): H 8.470 8.470 8.774 -0.304 RESID 38 (V): N 125.600 125.600 127.935 -2.335 RESID 38 (V): HA 4.010 4.010 3.982 0.028 RESID 38 (V): C 175.500 175.500 174.863 0.637 RESID 38 (V): CA 61.400 61.400 61.797 -0.397 RESID 38 (V): CB 30.800 30.800 30.778 0.022 RESID 38 (V): H 9.130 9.130 8.842 0.288 RESID 39 (V): N 131.700 131.700 128.903 2.797 RESID 39 (V): HA 4.180 4.180 4.406 -0.226 RESID 39 (V): C 175.600 175.600 176.222 -0.622 RESID 39 (V): CA 61.700 61.700 60.561 1.139 RESID 39 (V): CB 30.800 30.800 30.286 0.514 RESID 39 (V): H 9.040 9.040 7.860 1.180 RESID 40 (N): N 125.000 125.000 126.028 -1.028 RESID 40 (N): HA 4.460 4.460 4.214 0.246 RESID 40 (N): C 173.300 173.300 174.518 -1.218 RESID 40 (N): CA 54.100 54.100 54.630 -0.530 RESID 40 (N): CB 37.000 37.000 37.253 -0.253 RESID 40 (N): H 9.060 9.060 9.212 -0.152 RESID 41 (K): N 109.900 109.900 109.006 0.894 RESID 41 (K): HA 3.240 3.240 3.669 -0.429 RESID 41 (K): C 175.000 175.000 176.351 -1.351 RESID 41 (K): CA 58.300 58.300 58.534 -0.234 RESID 41 (K): CB 30.600 30.600 30.691 -0.090 RESID 41 (K): H 9.250 9.250 8.348 0.902 RESID 42 (R): N 115.800 115.800 117.364 -1.564 RESID 42 (R): HA 4.710 4.710 4.226 0.484 RESID 42 (R): C 174.900 174.900 176.827 -1.927 RESID 42 (R): CA 57.200 57.200 59.132 -1.932 RESID 42 (R): CB 34.200 34.200 31.292 2.908 RESID 42 (R): H 8.110 8.110 7.735 0.375 RESID 43 (F): N 115.100 115.100 112.752 2.348 RESID 43 (F): HA 5.160 5.160 4.976 0.183 RESID 43 (F): C 171.200 171.200 172.787 -1.587 RESID 43 (F): CA 55.700 55.700 56.182 -0.482 RESID 43 (F): CB 41.100 41.100 41.252 -0.152 RESID 43 (F): H 7.610 7.610 7.334 0.276 RESID 44 (V): N 121.200 121.200 118.240 2.960 RESID 44 (V): HA 4.590 4.590 4.178 0.412 RESID 44 (V): C 174.600 174.600 174.296 0.304 RESID 44 (V): CA 59.800 59.800 60.760 -0.959 RESID 44 (V): CB 32.900 32.900 34.713 -1.813 RESID 44 (V): H 9.030 9.030 8.638 0.392 RESID 45 (R): N 125.000 125.000 127.335 -2.335 RESID 45 (R): HA 4.960 4.960 4.728 0.232 RESID 45 (R): C 175.400 175.400 175.173 0.227 RESID 45 (R): CA 55.000 55.000 55.033 -0.033 RESID 45 (R): CB 33.200 33.200 31.666 1.534 RESID 45 (R): H 9.320 9.320 8.497 0.823 RESID 46 (V): N 127.200 127.200 130.014 -2.814 RESID 46 (V): HA 4.110 4.110 4.197 -0.087 RESID 46 (V): C 174.700 174.700 175.262 -0.562 RESID 46 (V): CA 62.200 62.200 63.106 -0.906 RESID 46 (V): CB 33.100 33.100 31.193 1.907 RESID 46 (V): H 8.770 8.770 8.698 0.072 RESID 47 (T): N 120.800 120.800 124.560 -3.760 RESID 47 (T): HA 4.700 4.700 4.926 -0.226 RESID 47 (T): C 174.500 174.500 173.488 1.012 RESID 47 (T): CA 61.300 61.300 61.463 -0.163 RESID 47 (T): CB 69.800 69.800 70.790 -0.990 RESID 47 (T): H 8.110 8.110 8.180 -0.070 RESID 48 (F): N 125.700 125.700 123.630 2.070 RESID 48 (F): HA 5.350 5.350 5.136 0.214 RESID 48 (F): C 176.000 176.000 177.339 -1.339 RESID 48 (F): CA 57.300 57.300 56.671 0.629 RESID 48 (F): CB 41.400 41.400 41.140 0.260 RESID 48 (F): H 9.000 9.000 9.363 -0.363 RESID 49 (T): N 118.900 118.900 115.083 3.817 RESID 49 (T): HA 4.330 4.330 4.512 -0.182 RESID 49 (T): CA 61.200 61.200 60.390 0.810 RESID 49 (T): CB 69.400 69.400 68.538 0.862 RESID 49 (T): H 8.620 8.620 8.696 -0.076 RESID 50 (P): HA 4.360 4.360 4.535 -0.175 RESID 50 (P): C 177.700 177.700 176.118 1.582 RESID 50 (P): CA 64.500 64.500 63.293 1.207 RESID 50 (P): CB 31.800 31.800 30.362 1.438 RESID 51 (G): N 111.300 111.300 106.513 4.787 RESID 51 (G): C 175.200 175.200 175.063 0.137 RESID 51 (G): CA 45.400 45.400 45.781 -0.380 RESID 51 (G): H 8.880 8.880 8.252 0.628 RESID 52 (K): N 118.900 118.900 120.819 -1.919 RESID 52 (K): HA 4.570 4.570 4.405 0.165 RESID 52 (K): C 175.800 175.800 177.155 -1.355 RESID 52 (K): CA 54.800 54.800 57.426 -2.626 RESID 52 (K): CB 32.600 32.600 33.706 -1.106 RESID 52 (K): H 8.110 8.110 7.727 0.383 RESID 53 (T): N 114.700 114.700 113.873 0.827 RESID 53 (T): HA 4.180 4.180 4.884 -0.704 RESID 53 (T): CA 60.400 60.400 58.361 2.039 RESID 53 (T): CB 69.100 69.100 68.885 0.215 RESID 53 (T): H 7.700 7.700 7.860 -0.160 RESID 54 (P): HA 4.410 4.410 4.565 -0.155 RESID 54 (P): C 177.500 177.500 178.520 -1.020 RESID 54 (P): CA 63.200 63.200 65.023 -1.823 RESID 54 (P): CB 32.300 32.300 32.079 0.221 RESID 55 (V): N 119.300 119.300 116.595 2.705 RESID 55 (V): HA 4.000 4.000 3.996 0.004 RESID 55 (V): C 176.000 176.000 176.650 -0.650 RESID 55 (V): CA 63.300 63.300 64.656 -1.356 RESID 55 (V): CB 32.400 32.400 31.575 0.825 RESID 55 (V): H 8.190 8.190 7.999 0.191 RESID 56 (D): N 120.300 120.300 118.255 2.045 RESID 56 (D): HA 4.570 4.570 4.438 0.132 RESID 56 (D): C 177.000 177.000 176.729 0.271 RESID 56 (D): CA 54.300 54.300 55.478 -1.178 RESID 56 (D): CB 40.700 40.700 40.560 0.140 RESID 56 (D): H 8.170 8.170 8.225 -0.055 RESID 57 (G): N 108.300 108.300 106.736 1.564 RESID 57 (G): C 173.700 173.700 172.896 0.804 RESID 57 (G): CA 45.800 45.800 44.232 1.568 RESID 57 (G): H 8.110 8.110 7.691 0.419 RESID 58 (Q): N 118.900 118.900 123.854 -4.954 RESID 58 (Q): HA 4.500 4.500 3.710 0.790 RESID 58 (Q): C 175.700 175.700 174.643 1.057 RESID 58 (Q): CA 56.200 56.200 55.030 1.170 RESID 58 (Q): CB 30.200 30.200 27.557 2.643 RESID 58 (Q): H 8.070 8.070 7.294 0.776 RESID 59 (Y): N 118.800 118.800 123.887 -5.087 RESID 59 (Y): HA 5.130 5.130 4.593 0.537 RESID 59 (Y): C 177.500 177.500 176.264 1.236 RESID 59 (Y): CA 56.700 56.700 59.149 -2.449 RESID 59 (Y): CB 39.300 39.300 37.759 1.541 RESID 59 (Y): H 8.110 8.110 7.617 0.493 RESID 60 (V): N 115.600 115.600 116.415 -0.815 RESID 60 (V): HA 5.500 5.500 5.386 0.114 RESID 60 (V): C 174.700 174.700 174.974 -0.274 RESID 60 (V): CA 60.000 60.000 59.336 0.664 RESID 60 (V): CB 35.000 35.000 36.033 -1.033 RESID 60 (V): H 8.250 8.250 8.244 0.006 RESID 61 (W): N 120.800 120.800 118.152 2.648 RESID 61 (W): HA 5.920 5.920 5.457 0.463 RESID 61 (W): C 172.700 172.700 173.415 -0.715 RESID 61 (W): CA 55.000 55.000 55.697 -0.697 RESID 61 (W): CB 32.900 32.900 32.675 0.225 RESID 61 (W): H 8.500 8.500 8.531 -0.031 RESID 62 (F): N 112.100 112.100 115.386 -3.286 RESID 62 (F): HA 5.040 5.040 4.919 0.121 RESID 62 (F): C 174.800 174.800 173.831 0.969 RESID 62 (F): CA 55.400 55.400 56.380 -0.980 RESID 62 (F): CB 41.900 41.900 41.608 0.292 RESID 62 (F): H 8.700 8.700 8.497 0.203 RESID 63 (N): N 120.800 120.800 119.994 0.806 RESID 63 (N): HA 5.160 5.160 4.993 0.167 RESID 63 (N): C 175.800 175.800 175.275 0.525 RESID 63 (N): CA 54.100 54.100 53.239 0.862 RESID 63 (N): CB 40.600 40.600 39.602 0.998 RESID 63 (N): H 9.340 9.340 8.865 0.475 RESID 64 (I): N 113.400 113.400 114.175 -0.775 RESID 64 (I): HA 4.650 4.650 4.656 -0.006 RESID 64 (I): C 175.300 175.300 177.191 -1.891 RESID 64 (I): CA 60.100 60.100 61.062 -0.962 RESID 64 (I): CB 42.100 42.100 39.666 2.434 RESID 64 (I): H 7.820 7.820 8.440 -0.620 RESID 65 (G): N 110.700 110.700 110.602 0.098 RESID 65 (G): C 174.300 174.300 174.562 -0.262 RESID 65 (G): CA 45.800 45.800 46.466 -0.666 RESID 65 (G): H 8.570 8.570 7.988 0.582 RESID 66 (S): N 113.800 113.800 119.658 -5.858 RESID 66 (S): HA 4.730 4.730 4.537 0.193 RESID 66 (S): C 175.500 175.500 175.831 -0.331 RESID 66 (S): CA 56.800 56.800 56.364 0.436 RESID 66 (S): CB 64.500 64.500 63.010 1.490 RESID 66 (S): H 7.680 7.680 7.956 -0.276 RESID 67 (V): N 127.000 127.000 129.247 -2.247 RESID 67 (V): HA 3.820 3.820 3.823 -0.003 RESID 67 (V): C 176.700 176.700 177.209 -0.509 RESID 67 (V): CA 66.600 66.600 65.960 0.640 RESID 67 (V): CB 31.700 31.700 31.920 -0.220 RESID 67 (V): H 9.150 9.150 8.485 0.665 RESID 68 (D): N 118.800 118.800 118.338 0.462 RESID 68 (D): HA 4.450 4.450 4.420 0.030 RESID 68 (D): C 178.700 178.700 178.288 0.412 RESID 68 (D): CA 57.300 57.300 57.405 -0.105 RESID 68 (D): CB 40.700 40.700 40.769 -0.069 RESID 68 (D): H 8.320 8.320 8.537 -0.217 RESID 69 (T): N 114.500 114.500 116.674 -2.174 RESID 69 (T): HA 3.910 3.910 3.991 -0.081 RESID 69 (T): C 175.500 175.500 176.342 -0.842 RESID 69 (T): CA 65.600 65.600 66.502 -0.902 RESID 69 (T): CB 68.900 68.900 68.643 0.257 RESID 69 (T): H 7.710 7.710 7.622 0.088 RESID 70 (F): N 122.800 122.800 122.807 -0.007 RESID 70 (F): HA 4.320 4.320 4.147 0.173 RESID 70 (F): C 176.000 176.000 177.439 -1.439 RESID 70 (F): CA 60.500 60.500 60.901 -0.401 RESID 70 (F): CB 39.100 39.100 38.775 0.325 RESID 70 (F): H 7.680 7.680 7.881 -0.201 RESID 71 (E): N 118.400 118.400 118.416 -0.016 RESID 71 (E): HA 3.370 3.370 3.630 -0.260 RESID 71 (E): C 179.900 179.900 179.081 0.819 RESID 71 (E): CA 60.200 60.200 59.785 0.415 RESID 71 (E): CB 29.200 29.200 29.445 -0.245 RESID 71 (E): H 8.660 8.660 8.227 0.433 RESID 72 (R): N 119.500 119.500 119.147 0.353 RESID 72 (R): HA 4.160 4.160 3.990 0.170 RESID 72 (R): C 179.200 179.200 179.003 0.197 RESID 72 (R): CA 59.100 59.100 59.595 -0.495 RESID 72 (R): CB 30.100 30.100 30.267 -0.167 RESID 72 (R): H 7.960 7.960 7.928 0.032 RESID 73 (N): N 119.900 119.900 117.890 2.010 RESID 73 (N): HA 4.510 4.510 4.545 -0.035 RESID 73 (N): C 178.100 178.100 177.601 0.499 RESID 73 (N): CA 55.500 55.500 55.450 0.049 RESID 73 (N): CB 37.400 37.400 37.607 -0.207 RESID 73 (N): H 8.610 8.610 8.222 0.388 RESID 74 (L): N 121.900 121.900 122.093 -0.193 RESID 74 (L): HA 4.250 4.250 4.290 -0.040 RESID 74 (L): C 179.100 179.100 178.537 0.563 RESID 74 (L): CA 58.300 58.300 58.569 -0.269 RESID 74 (L): CB 41.800 41.800 41.725 0.075 RESID 74 (L): H 8.720 8.720 8.088 0.632 RESID 75 (E): N 120.700 120.700 118.025 2.675 RESID 75 (E): HA 4.110 4.110 4.009 0.101 RESID 75 (E): C 178.900 178.900 179.369 -0.469 RESID 75 (E): CA 59.900 59.900 59.305 0.595 RESID 75 (E): CB 29.300 29.300 28.988 0.312 RESID 75 (E): H 8.070 8.070 8.053 0.017 RESID 76 (T): N 115.700 115.700 117.014 -1.314 RESID 76 (T): HA 4.000 4.000 4.029 -0.029 RESID 76 (T): C 176.600 176.600 176.837 -0.237 RESID 76 (T): CA 66.500 66.500 66.358 0.142 RESID 76 (T): CB 69.000 69.000 68.736 0.264 RESID 76 (T): H 8.400 8.400 7.980 0.420 RESID 77 (L): N 122.200 122.200 122.416 -0.216 RESID 77 (L): HA 4.260 4.260 4.026 0.234 RESID 77 (L): C 179.200 179.200 178.433 0.767 RESID 77 (L): CA 57.300 57.300 58.203 -0.903 RESID 77 (L): CB 41.900 41.900 41.819 0.081 RESID 77 (L): H 8.330 8.330 8.158 0.172 RESID 78 (Q): N 115.700 115.700 117.698 -1.998 RESID 78 (Q): HA 3.880 3.880 3.931 -0.051 RESID 78 (Q): C 177.600 177.600 178.731 -1.131 RESID 78 (Q): CA 61.300 61.300 59.003 2.297 RESID 78 (Q): CB 29.400 29.400 28.554 0.846 RESID 78 (Q): H 8.200 8.200 8.352 -0.152 RESID 79 (Q): N 118.400 118.400 117.433 0.967 RESID 79 (Q): HA 4.140 4.140 4.084 0.056 RESID 79 (Q): C 180.000 180.000 178.567 1.433 RESID 79 (Q): CA 59.200 59.200 58.065 1.135 RESID 79 (Q): CB 28.200 28.200 28.196 0.004 RESID 79 (Q): H 7.980 7.980 7.872 0.108 RESID 80 (E): N 121.700 121.700 120.390 1.310 RESID 80 (E): HA 4.050 4.050 4.139 -0.089 RESID 80 (E): C 178.800 178.800 178.570 0.230 RESID 80 (E): CA 59.300 59.300 58.620 0.680 RESID 80 (E): CB 29.600 29.600 29.796 -0.196 RESID 80 (E): H 8.400 8.400 7.731 0.669 RESID 81 (L): N 117.200 117.200 117.610 -0.410 RESID 81 (L): HA 4.300 4.300 4.230 0.070 RESID 81 (L): C 177.400 177.400 177.956 -0.556 RESID 81 (L): CA 55.100 55.100 55.635 -0.534 RESID 81 (L): CB 42.800 42.800 42.569 0.231 RESID 81 (L): H 8.120 8.120 8.219 -0.099 RESID 82 (G): N 108.900 108.900 106.258 2.642 RESID 82 (G): C 174.600 174.600 174.638 -0.038 RESID 82 (G): CA 46.300 46.300 45.203 1.097 RESID 82 (G): H 7.840 7.840 7.552 0.288 RESID 83 (I): N 121.900 121.900 122.637 -0.737 RESID 83 (I): HA 4.000 4.000 3.850 0.150 RESID 83 (I): C 175.300 175.300 175.162 0.138 RESID 83 (I): CA 61.500 61.500 62.662 -1.162 RESID 83 (I): CB 37.800 37.800 36.864 0.936 RESID 83 (I): H 8.250 8.250 7.634 0.616 RESID 84 (E): N 126.600 126.600 125.631 0.969 RESID 84 (E): HA 4.500 4.500 4.646 -0.146 RESID 84 (E): C 177.400 177.400 176.702 0.698 RESID 84 (E): CA 55.300 55.300 54.632 0.668 RESID 84 (E): CB 32.600 32.600 33.542 -0.942 RESID 84 (E): H 8.760 8.760 7.776 0.984 RESID 85 (G): N 109.400 109.400 113.073 -3.673 RESID 85 (G): C 176.600 176.600 175.618 0.982 RESID 85 (G): CA 47.400 47.400 47.077 0.323 RESID 85 (G): H 8.870 8.870 8.920 -0.050 RESID 86 (E): N 123.900 123.900 124.234 -0.334 RESID 86 (E): HA 4.250 4.250 4.212 0.038 RESID 86 (E): C 176.200 176.200 177.285 -1.085 RESID 86 (E): CA 57.800 57.800 57.863 -0.063 RESID 86 (E): CB 29.100 29.100 29.924 -0.824 RESID 86 (E): H 9.240 9.240 8.551 0.689 RESID 87 (N): N 115.900 115.900 116.552 -0.652 RESID 87 (N): HA 4.830 4.830 4.627 0.203 RESID 87 (N): C 174.600 174.600 175.123 -0.523 RESID 87 (N): CA 53.200 53.200 53.938 -0.738 RESID 87 (N): CB 39.400 39.400 39.046 0.354 RESID 87 (N): H 8.050 8.050 7.699 0.351 RESID 88 (R): N 119.300 119.300 119.623 -0.323 RESID 88 (R): HA 4.050 4.050 4.163 -0.114 RESID 88 (R): C 176.600 176.600 174.968 1.632 RESID 88 (R): CA 56.600 56.600 56.611 -0.011 RESID 88 (R): CB 30.600 30.600 30.951 -0.351 RESID 88 (R): H 7.230 7.230 7.238 -0.008 RESID 89 (V): N 124.700 124.700 123.982 0.718 RESID 89 (V): HA 4.290 4.290 4.475 -0.185 RESID 89 (V): CA 60.000 60.000 59.234 0.766 RESID 89 (V): CB 33.100 33.100 31.428 1.672 RESID 89 (V): H 8.780 8.780 8.393 0.387 RESID 90 (P): HA 4.510 4.510 4.514 -0.004 RESID 90 (P): C 175.100 175.100 175.672 -0.572 RESID 90 (P): CA 63.100 63.100 62.946 0.154 RESID 90 (P): CB 32.600 32.600 32.400 0.200 RESID 91 (V): N 121.600 121.600 123.050 -1.450 RESID 91 (V): HA 4.810 4.810 4.427 0.383 RESID 91 (V): C 176.100 176.100 175.905 0.195 RESID 91 (V): CA 61.300 61.300 62.100 -0.800 RESID 91 (V): CB 34.200 34.200 32.533 1.667 RESID 91 (V): H 8.030 8.030 8.300 -0.270 RESID 92 (V): N 124.800 124.800 128.827 -4.027 RESID 92 (V): HA 4.540 4.540 4.216 0.324 RESID 92 (V): C 173.600 173.600 174.558 -0.958 RESID 92 (V): CA 59.700 59.700 60.946 -1.246 RESID 92 (V): CB 34.900 34.900 33.374 1.526 RESID 92 (V): H 8.640 8.640 8.434 0.206 RESID 93 (Y): N 124.700 124.700 127.057 -2.357 RESID 93 (Y): HA 4.930 4.930 4.713 0.217 RESID 93 (Y): C 175.700 175.700 176.038 -0.338 RESID 93 (Y): CA 57.400 57.400 58.005 -0.605 RESID 93 (Y): CB 38.500 38.500 38.955 -0.455 RESID 93 (Y): H 8.800 8.800 8.528 0.272 RESID 94 (I): N 123.100 123.100 126.472 -3.372 RESID 94 (I): HA 4.510 4.510 4.397 0.113 RESID 94 (I): C 173.700 173.700 174.295 -0.595 RESID 94 (I): CA 59.200 59.200 59.638 -0.438 RESID 94 (I): CB 41.500 41.500 40.232 1.268 RESID 94 (I): H 9.000 9.000 8.814 0.186 RESID 95 (A): N 128.000 128.000 129.574 -1.574 RESID 95 (A): HA 4.990 4.990 5.134 -0.144 RESID 95 (A): C 177.000 177.000 177.128 -0.128 RESID 95 (A): CA 50.500 50.500 50.460 0.040 RESID 95 (A): CB 20.400 20.400 21.538 -1.137 RESID 95 (A): H 8.450 8.450 8.533 -0.083 RESID 96 (E): N 122.200 122.200 121.191 1.009 RESID 96 (E): HA 4.520 4.520 4.554 -0.034 RESID 96 (E): C 176.000 176.000 177.017 -1.017 RESID 96 (E): CA 55.500 55.500 56.548 -1.048 RESID 96 (E): CB 32.800 32.800 30.406 2.394 RESID 96 (E): H 8.850 8.850 8.469 0.381 RESID 97 (S): N 118.600 118.600 114.504 4.096 RESID 97 (S): HA 4.430 4.430 4.408 0.022 RESID 97 (S): C 174.200 174.200 174.336 -0.136 RESID 97 (S): CA 58.500 58.500 59.308 -0.808 RESID 97 (S): CB 63.800 63.800 63.172 0.628 RESID 97 (S): H 8.650 8.650 8.306 0.344 RESID 98 (D): N 123.200 123.200 118.980 4.220 RESID 98 (D): HA 4.670 4.670 4.747 -0.077 RESID 98 (D): C 175.500 175.500 175.386 0.114 RESID 98 (D): CA 54.400 54.400 54.563 -0.163 RESID 98 (D): CB 41.400 41.400 41.960 -0.560 RESID 98 (D): H 8.500 8.500 7.871 0.629 N HA C CA CB H RESID 10 (H): ----- -0.055 -0.662 -0.125 0.038 ----- RESID 11 (M): -0.871 -0.147 0.429 1.032 -0.733 0.235 RESID 12 (K): -4.235 0.030 0.453 -0.240 2.152 -0.329 RESID 13 (R): -2.121 0.226 -0.152 -0.350 1.289 -0.173 RESID 14 (S): 0.631 0.249 -0.297 -1.850 0.442 -0.520 RESID 15 (G): 4.429 ----- 0.454 0.037 ----- 0.734 RESID 16 (R): 0.916 0.108 -2.050 0.019 1.354 -0.058 RESID 17 (E): -1.012 -0.462 0.984 -1.082 0.261 -0.294 RESID 18 (I): 0.680 0.246 -0.073 0.474 0.250 0.394 RESID 19 (T): -1.889 0.067 -0.265 -0.549 0.463 0.105 RESID 20 (W): -2.225 -0.049 -0.587 -0.763 -0.382 0.273 RESID 21 (K): -1.679 -0.167 0.047 -0.132 0.415 0.181 RESID 22 (D): -0.093 -0.024 0.185 -0.186 0.537 0.070 RESID 23 (F): -0.916 -0.072 0.656 -0.112 -1.068 0.550 RESID 24 (V): 2.236 -0.036 0.071 0.401 0.969 0.508 RESID 25 (N): 0.000 -0.161 -0.700 0.340 0.360 0.468 RESID 26 (N): -5.191 0.179 -1.932 -1.852 0.037 0.628 RESID 27 (Y): -4.590 0.200 -1.680 -2.034 0.452 -0.437 RESID 28 (L): 0.575 0.060 1.276 0.618 0.080 -0.022 RESID 29 (S): -4.448 -0.028 -1.708 -0.459 0.282 -0.137 RESID 30 (K): -3.589 0.014 0.869 0.201 0.419 -0.721 RESID 31 (G): -0.342 ----- 0.885 1.237 ----- -0.121 RESID 32 (V): -4.064 0.139 -0.429 -0.572 -0.663 -0.293 RESID 33 (V): 2.179 -0.030 -0.343 1.614 -0.971 0.869 RESID 34 (D): 2.067 0.116 -0.126 -0.633 0.591 0.245 RESID 35 (R): -1.968 -0.297 -1.149 0.658 -0.307 0.042 RESID 36 (L): -3.144 -0.045 -1.156 -0.688 0.652 -0.472 RESID 37 (E): -4.582 0.013 -1.843 -1.755 1.469 -0.304 RESID 38 (V): -2.335 0.028 0.637 -0.397 0.022 0.288 RESID 39 (V): 2.797 -0.226 -0.622 1.139 0.514 1.180 RESID 40 (N): -1.028 0.246 -1.218 -0.530 -0.253 -0.152 RESID 41 (K): 0.894 -0.429 -1.351 -0.234 -0.090 0.902 RESID 42 (R): -1.564 0.484 -1.927 -1.932 2.908 0.375 RESID 43 (F): 2.348 0.183 -1.587 -0.482 -0.152 0.276 RESID 44 (V): 2.960 0.412 0.304 -0.959 -1.813 0.392 RESID 45 (R): -2.335 0.232 0.227 -0.033 1.534 0.823 RESID 46 (V): -2.814 -0.087 -0.562 -0.906 1.907 0.072 RESID 47 (T): -3.760 -0.226 1.012 -0.163 -0.990 -0.070 RESID 48 (F): 2.070 0.214 -1.339 0.629 0.260 -0.363 RESID 49 (T): 3.817 -0.182 ----- 0.810 0.862 -0.076 RESID 50 (P): ----- -0.175 1.582 1.207 1.438 ----- RESID 51 (G): 4.787 ----- 0.137 -0.380 ----- 0.628 RESID 52 (K): -1.919 0.165 -1.355 -2.626 -1.106 0.383 RESID 53 (T): 0.827 -0.704 ----- 2.039 0.215 -0.160 RESID 54 (P): ----- -0.155 -1.020 -1.823 0.221 ----- RESID 55 (V): 2.705 0.004 -0.650 -1.356 0.825 0.191 RESID 56 (D): 2.045 0.132 0.271 -1.178 0.140 -0.055 RESID 57 (G): 1.564 ----- 0.804 1.568 ----- 0.419 RESID 58 (Q): -4.954 0.790 1.057 1.170 2.643 0.776 RESID 59 (Y): -5.087 0.537 1.236 -2.449 1.541 0.493 RESID 60 (V): -0.815 0.114 -0.274 0.664 -1.033 0.006 RESID 61 (W): 2.648 0.463 -0.715 -0.697 0.225 -0.031 RESID 62 (F): -3.286 0.121 0.969 -0.980 0.292 0.203 RESID 63 (N): 0.806 0.167 0.525 0.862 0.998 0.475 RESID 64 (I): -0.775 -0.006 -1.891 -0.962 2.434 -0.620 RESID 65 (G): 0.098 ----- -0.262 -0.666 ----- 0.582 RESID 66 (S): -5.858 0.193 -0.331 0.436 1.490 -0.276 RESID 67 (V): -2.247 -0.003 -0.509 0.640 -0.220 0.665 RESID 68 (D): 0.462 0.030 0.412 -0.105 -0.069 -0.217 RESID 69 (T): -2.174 -0.081 -0.842 -0.902 0.257 0.088 RESID 70 (F): -0.007 0.173 -1.439 -0.401 0.325 -0.201 RESID 71 (E): -0.016 -0.260 0.819 0.415 -0.245 0.433 RESID 72 (R): 0.353 0.170 0.197 -0.495 -0.167 0.032 RESID 73 (N): 2.010 -0.035 0.499 0.049 -0.207 0.388 RESID 74 (L): -0.193 -0.040 0.563 -0.269 0.075 0.632 RESID 75 (E): 2.675 0.101 -0.469 0.595 0.312 0.017 RESID 76 (T): -1.314 -0.029 -0.237 0.142 0.264 0.420 RESID 77 (L): -0.216 0.234 0.767 -0.903 0.081 0.172 RESID 78 (Q): -1.998 -0.051 -1.131 2.297 0.846 -0.152 RESID 79 (Q): 0.967 0.056 1.433 1.135 0.004 0.108 RESID 80 (E): 1.310 -0.089 0.230 0.680 -0.196 0.669 RESID 81 (L): -0.410 0.070 -0.556 -0.534 0.231 -0.099 RESID 82 (G): 2.642 ----- -0.038 1.097 ----- 0.288 RESID 83 (I): -0.737 0.150 0.138 -1.162 0.936 0.616 RESID 84 (E): 0.969 -0.146 0.698 0.668 -0.942 0.984 RESID 85 (G): -3.673 ----- 0.982 0.323 ----- -0.050 RESID 86 (E): -0.334 0.038 -1.085 -0.063 -0.824 0.689 RESID 87 (N): -0.652 0.203 -0.523 -0.738 0.354 0.351 RESID 88 (R): -0.323 -0.114 1.632 -0.011 -0.351 -0.008 RESID 89 (V): 0.718 -0.185 ----- 0.766 1.672 0.387 RESID 90 (P): ----- -0.004 -0.572 0.154 0.200 ----- RESID 91 (V): -1.450 0.383 0.195 -0.800 1.667 -0.270 RESID 92 (V): -4.027 0.324 -0.958 -1.246 1.526 0.206 RESID 93 (Y): -2.357 0.217 -0.338 -0.605 -0.455 0.272 RESID 94 (I): -3.372 0.113 -0.595 -0.438 1.268 0.186 RESID 95 (A): -1.574 -0.144 -0.128 0.040 -1.137 -0.083 RESID 96 (E): 1.009 -0.034 -1.017 -1.048 2.394 0.381 RESID 97 (S): 4.096 0.022 -0.136 -0.808 0.628 0.344 RESID 98 (D): 4.220 -0.077 0.114 -0.163 -0.560 0.629 DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 85 Average Difference: 0.530 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 82 Average Difference: -0.041 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 86 Average Difference: 0.199 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 90 Average Difference: 0.220 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 82 Average Difference: -0.379 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 85 Average Difference: -0.188 +/- 0.390 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 44.398 -0.898 RESID 10 (H): HA 4.590 4.590 4.959 -0.369 RESID 10 (H): C 175.500 175.500 173.505 1.995 RESID 10 (H): CA 56.500 56.500 55.977 0.523 RESID 10 (H): CB 30.200 30.200 30.090 0.110 RESID 11 (M): N 120.900 120.900 121.802 -0.902 RESID 11 (M): HA 4.290 4.290 4.565 -0.275 RESID 11 (M): C 176.300 176.300 176.211 0.089 RESID 11 (M): CA 55.900 55.900 55.732 0.168 RESID 11 (M): CB 32.700 32.700 33.026 -0.326 RESID 11 (M): H 8.210 8.210 8.430 -0.220 RESID 12 (K): N 122.100 122.100 120.379 1.721 RESID 12 (K): HA 4.130 4.130 4.348 -0.218 RESID 12 (K): C 176.700 176.700 176.818 -0.118 RESID 12 (K): CA 56.800 56.800 56.055 0.745 RESID 12 (K): CB 32.800 32.800 32.647 0.153 RESID 12 (K): H 8.300 8.300 7.955 0.345 RESID 13 (R): N 121.500 121.500 121.927 -0.427 RESID 13 (R): HA 4.270 4.270 4.206 0.064 RESID 13 (R): C 176.200 176.200 175.885 0.315 RESID 13 (R): CA 56.200 56.200 56.432 -0.232 RESID 13 (R): CB 30.800 30.800 28.722 2.078 RESID 13 (R): H 8.160 8.160 8.630 -0.470 RESID 14 (S): N 116.700 116.700 118.906 -2.206 RESID 14 (S): HA 4.530 4.530 4.659 -0.129 RESID 14 (S): C 173.600 173.600 173.769 -0.169 RESID 14 (S): CA 58.300 58.300 57.539 0.761 RESID 14 (S): CB 64.100 64.100 64.823 -0.723 RESID 14 (S): H 8.160 8.160 8.118 0.042 RESID 15 (G): N 109.300 109.300 108.671 0.629 RESID 15 (G): C 173.000 173.000 173.245 -0.245 RESID 15 (G): CA 44.700 44.700 45.464 -0.764 RESID 15 (G): H 8.100 8.100 8.377 -0.277 RESID 16 (R): N 122.300 122.300 121.813 0.487 RESID 16 (R): HA 4.530 4.530 4.449 0.081 RESID 16 (R): C 173.200 173.200 174.804 -1.604 RESID 16 (R): CA 55.300 55.300 54.242 1.058 RESID 16 (R): CB 32.900 32.900 31.726 1.174 RESID 16 (R): H 8.460 8.460 8.688 -0.228 RESID 17 (E): N 126.800 126.800 128.285 -1.485 RESID 17 (E): HA 3.220 3.220 3.498 -0.278 RESID 17 (E): C 177.000 177.000 176.081 0.919 RESID 17 (E): CA 55.000 55.000 55.692 -0.692 RESID 17 (E): CB 30.100 30.100 29.118 0.982 RESID 17 (E): H 8.190 8.190 8.485 -0.295 RESID 18 (I): N 122.600 122.600 122.702 -0.102 RESID 18 (I): HA 4.960 4.960 4.597 0.363 RESID 18 (I): C 174.600 174.600 175.192 -0.592 RESID 18 (I): CA 59.200 59.200 59.141 0.059 RESID 18 (I): CB 41.900 41.900 40.949 0.951 RESID 18 (I): H 8.870 8.870 8.430 0.440 RESID 19 (T): N 108.700 108.700 110.187 -1.487 RESID 19 (T): HA 4.760 4.760 4.763 -0.003 RESID 19 (T): C 175.400 175.400 175.538 -0.138 RESID 19 (T): CA 59.800 59.800 59.616 0.184 RESID 19 (T): CB 72.100 72.100 72.254 -0.154 RESID 19 (T): H 8.140 8.140 8.333 -0.193 RESID 20 (W): N 121.900 121.900 123.262 -1.362 RESID 20 (W): HA 3.900 3.900 3.972 -0.072 RESID 20 (W): C 176.600 176.600 177.276 -0.676 RESID 20 (W): CA 60.000 60.000 61.087 -1.087 RESID 20 (W): CB 29.300 29.300 29.643 -0.343 RESID 20 (W): H 9.060 9.060 8.794 0.266 RESID 21 (K): N 116.900 116.900 119.048 -2.148 RESID 21 (K): HA 3.660 3.660 3.918 -0.258 RESID 21 (K): C 178.200 178.200 178.310 -0.110 RESID 21 (K): CA 59.700 59.700 59.934 -0.234 RESID 21 (K): CB 32.200 32.200 32.015 0.185 RESID 21 (K): H 8.320 8.320 8.336 -0.016 RESID 22 (D): N 119.000 119.000 119.290 -0.290 RESID 22 (D): HA 4.270 4.270 4.330 -0.060 RESID 22 (D): C 178.500 178.500 178.740 -0.240 RESID 22 (D): CA 57.000 57.000 57.401 -0.401 RESID 22 (D): CB 41.300 41.300 40.722 0.578 RESID 22 (D): H 7.670 7.670 7.667 0.003 RESID 23 (F): N 120.000 120.000 121.852 -1.852 RESID 23 (F): HA 4.250 4.250 4.252 -0.002 RESID 23 (F): C 177.500 177.500 176.894 0.606 RESID 23 (F): CA 60.800 60.800 60.902 -0.102 RESID 23 (F): CB 37.600 37.600 38.621 -1.021 RESID 23 (F): H 8.430 8.430 8.171 0.259 RESID 24 (V): N 120.700 120.700 117.992 2.708 RESID 24 (V): HA 2.730 2.730 2.813 -0.083 RESID 24 (V): C 178.200 178.200 178.027 0.173 RESID 24 (V): CA 66.900 66.900 66.244 0.656 RESID 24 (V): CB 32.100 32.100 30.646 1.454 RESID 24 (V): H 8.250 8.250 7.781 0.469 RESID 25 (N): N 116.700 116.700 117.585 -0.885 RESID 25 (N): HA 4.200 4.200 4.420 -0.220 RESID 25 (N): C 176.200 176.200 177.199 -0.999 RESID 25 (N): CA 56.000 56.000 55.877 0.123 RESID 25 (N): CB 38.700 38.700 38.378 0.322 RESID 25 (N): H 8.260 8.260 7.759 0.501 RESID 26 (N): N 112.300 112.300 116.414 -4.114 RESID 26 (N): HA 4.600 4.600 4.401 0.199 RESID 26 (N): C 174.500 174.500 175.690 -1.190 RESID 26 (N): CA 53.600 53.600 55.125 -1.525 RESID 26 (N): CB 38.800 38.800 38.584 0.216 RESID 26 (N): H 8.490 8.490 7.813 0.677 RESID 27 (Y): N 113.700 113.700 116.960 -3.260 RESID 27 (Y): HA 4.830 4.830 4.603 0.227 RESID 27 (Y): C 176.500 176.500 177.295 -0.795 RESID 27 (Y): CA 58.200 58.200 59.841 -1.641 RESID 27 (Y): CB 39.300 39.300 38.724 0.576 RESID 27 (Y): H 7.000 7.000 7.333 -0.333 RESID 28 (L): N 122.700 122.700 120.582 2.118 RESID 28 (L): HA 3.830 3.830 3.846 -0.016 RESID 28 (L): C 179.700 179.700 179.181 0.519 RESID 28 (L): CA 58.300 58.300 57.348 0.952 RESID 28 (L): CB 41.400 41.400 41.401 -0.001 RESID 28 (L): H 8.180 8.180 8.275 -0.095 RESID 29 (S): N 109.300 109.300 115.122 -5.822 RESID 29 (S): HA 4.120 4.120 4.136 -0.016 RESID 29 (S): C 174.000 174.000 175.614 -1.614 RESID 29 (S): CA 60.300 60.300 61.086 -0.786 RESID 29 (S): CB 63.100 63.100 62.996 0.103 RESID 29 (S): H 7.940 7.940 8.168 -0.228 RESID 30 (K): N 117.200 117.200 118.768 -1.568 RESID 30 (K): HA 4.460 4.460 4.402 0.058 RESID 30 (K): C 177.200 177.200 176.440 0.760 RESID 30 (K): CA 54.800 54.800 54.864 -0.064 RESID 30 (K): CB 33.000 33.000 32.555 0.445 RESID 30 (K): H 6.680 6.680 7.285 -0.605 RESID 31 (G): N 107.100 107.100 108.264 -1.164 RESID 31 (G): C 175.700 175.700 175.618 0.082 RESID 31 (G): CA 47.400 47.400 46.247 1.153 RESID 31 (G): H 7.660 7.660 7.776 -0.116 RESID 32 (V): N 107.300 107.300 111.295 -3.995 RESID 32 (V): HA 4.630 4.630 4.342 0.288 RESID 32 (V): C 174.800 174.800 175.793 -0.993 RESID 32 (V): CA 60.800 60.800 62.425 -1.625 RESID 32 (V): CB 32.100 32.100 32.464 -0.364 RESID 32 (V): H 6.910 6.910 7.425 -0.515 RESID 33 (V): N 122.000 122.000 120.003 1.997 RESID 33 (V): HA 4.000 4.000 4.193 -0.193 RESID 33 (V): C 174.500 174.500 175.653 -1.153 RESID 33 (V): CA 63.300 63.300 61.837 1.463 RESID 33 (V): CB 32.100 32.100 31.537 0.563 RESID 33 (V): H 8.180 8.180 7.456 0.724 RESID 34 (D): N 128.200 128.200 127.189 1.011 RESID 34 (D): HA 4.760 4.760 4.568 0.192 RESID 34 (D): C 175.400 175.400 175.554 -0.154 RESID 34 (D): CA 55.300 55.300 56.706 -1.406 RESID 34 (D): CB 43.600 43.600 42.847 0.753 RESID 34 (D): H 9.150 9.150 8.928 0.222 RESID 35 (R): N 112.200 112.200 113.548 -1.348 RESID 35 (R): HA 4.620 4.620 4.657 -0.037 RESID 35 (R): C 172.900 172.900 173.833 -0.933 RESID 35 (R): CA 55.300 55.300 54.863 0.437 RESID 35 (R): CB 33.100 33.100 33.204 -0.104 RESID 35 (R): H 7.440 7.440 7.512 -0.072 RESID 36 (L): N 120.400 120.400 122.115 -1.715 RESID 36 (L): HA 5.020 5.020 5.242 -0.222 RESID 36 (L): C 174.800 174.800 175.719 -0.919 RESID 36 (L): CA 53.000 53.000 53.455 -0.455 RESID 36 (L): CB 43.900 43.900 44.094 -0.194 RESID 36 (L): H 8.410 8.410 8.635 -0.225 RESID 37 (E): N 120.800 120.800 125.134 -4.334 RESID 37 (E): HA 4.930 4.930 4.517 0.413 RESID 37 (E): C 174.400 174.400 175.827 -1.427 RESID 37 (E): CA 53.300 53.300 55.098 -1.798 RESID 37 (E): CB 31.700 31.700 30.021 1.679 RESID 37 (E): H 8.470 8.470 8.486 -0.016 RESID 38 (V): N 125.600 125.600 127.591 -1.991 RESID 38 (V): HA 4.010 4.010 3.821 0.189 RESID 38 (V): C 175.500 175.500 175.068 0.432 RESID 38 (V): CA 61.400 61.400 61.454 -0.054 RESID 38 (V): CB 30.800 30.800 30.052 0.748 RESID 38 (V): H 9.130 9.130 8.703 0.427 RESID 39 (V): N 131.700 131.700 129.180 2.520 RESID 39 (V): HA 4.180 4.180 3.678 0.502 RESID 39 (V): C 175.600 175.600 175.774 -0.174 RESID 39 (V): CA 61.700 61.700 62.594 -0.894 RESID 39 (V): CB 30.800 30.800 30.327 0.473 RESID 39 (V): H 9.040 9.040 7.830 1.210 RESID 40 (N): N 125.000 125.000 123.722 1.278 RESID 40 (N): HA 4.460 4.460 4.231 0.229 RESID 40 (N): C 173.300 173.300 174.683 -1.383 RESID 40 (N): CA 54.100 54.100 54.722 -0.622 RESID 40 (N): CB 37.000 37.000 36.813 0.187 RESID 40 (N): H 9.060 9.060 9.033 0.027 RESID 41 (K): N 109.900 109.900 110.340 -0.440 RESID 41 (K): HA 3.240 3.240 3.761 -0.521 RESID 41 (K): C 175.000 175.000 176.001 -1.001 RESID 41 (K): CA 58.300 58.300 58.389 -0.090 RESID 41 (K): CB 30.600 30.600 30.789 -0.189 RESID 41 (K): H 9.250 9.250 7.788 1.462 RESID 42 (R): N 115.800 115.800 115.199 0.601 RESID 42 (R): HA 4.710 4.710 4.409 0.301 RESID 42 (R): C 174.900 174.900 176.656 -1.756 RESID 42 (R): CA 57.200 57.200 56.835 0.365 RESID 42 (R): CB 34.200 34.200 31.364 2.836 RESID 42 (R): H 8.110 8.110 7.745 0.365 RESID 43 (F): N 115.100 115.100 112.532 2.568 RESID 43 (F): HA 5.160 5.160 4.852 0.308 RESID 43 (F): C 171.200 171.200 172.684 -1.484 RESID 43 (F): CA 55.700 55.700 56.235 -0.535 RESID 43 (F): CB 41.100 41.100 41.239 -0.139 RESID 43 (F): H 7.610 7.610 7.339 0.271 RESID 44 (V): N 121.200 121.200 118.193 3.007 RESID 44 (V): HA 4.590 4.590 4.085 0.505 RESID 44 (V): C 174.600 174.600 174.435 0.165 RESID 44 (V): CA 59.800 59.800 60.382 -0.582 RESID 44 (V): CB 32.900 32.900 34.115 -1.216 RESID 44 (V): H 9.030 9.030 8.624 0.406 RESID 45 (R): N 125.000 125.000 127.275 -2.275 RESID 45 (R): HA 4.960 4.960 4.528 0.432 RESID 45 (R): C 175.400 175.400 175.235 0.165 RESID 45 (R): CA 55.000 55.000 54.977 0.023 RESID 45 (R): CB 33.200 33.200 31.638 1.562 RESID 45 (R): H 9.320 9.320 8.445 0.875 RESID 46 (V): N 127.200 127.200 129.010 -1.810 RESID 46 (V): HA 4.110 4.110 4.079 0.031 RESID 46 (V): C 174.700 174.700 175.051 -0.351 RESID 46 (V): CA 62.200 62.200 62.883 -0.683 RESID 46 (V): CB 33.100 33.100 31.075 2.025 RESID 46 (V): H 8.770 8.770 8.717 0.053 RESID 47 (T): N 120.800 120.800 124.656 -3.856 RESID 47 (T): HA 4.700 4.700 4.699 0.001 RESID 47 (T): C 174.500 174.500 173.693 0.807 RESID 47 (T): CA 61.300 61.300 62.079 -0.779 RESID 47 (T): CB 69.800 69.800 69.777 0.023 RESID 47 (T): H 8.110 8.110 8.358 -0.248 RESID 48 (F): N 125.700 125.700 125.167 0.533 RESID 48 (F): HA 5.350 5.350 5.206 0.144 RESID 48 (F): C 176.000 176.000 177.161 -1.161 RESID 48 (F): CA 57.300 57.300 57.438 -0.138 RESID 48 (F): CB 41.400 41.400 40.643 0.757 RESID 48 (F): H 9.000 9.000 9.179 -0.179 RESID 49 (T): N 118.900 118.900 114.319 4.581 RESID 49 (T): HA 4.330 4.330 4.521 -0.191 RESID 49 (T): CA 61.200 61.200 60.417 0.783 RESID 49 (T): CB 69.400 69.400 68.816 0.584 RESID 49 (T): H 8.620 8.620 8.536 0.084 RESID 50 (P): HA 4.360 4.360 4.297 0.063 RESID 50 (P): C 177.700 177.700 178.469 -0.769 RESID 50 (P): CA 64.500 64.500 65.383 -0.883 RESID 50 (P): CB 31.800 31.800 31.602 0.198 RESID 51 (G): N 111.300 111.300 105.992 5.308 RESID 51 (G): C 175.200 175.200 175.026 0.174 RESID 51 (G): CA 45.400 45.400 45.869 -0.469 RESID 51 (G): H 8.880 8.880 8.724 0.156 RESID 52 (K): N 118.900 118.900 119.170 -0.270 RESID 52 (K): HA 4.570 4.570 4.404 0.166 RESID 52 (K): C 175.800 175.800 176.786 -0.986 RESID 52 (K): CA 54.800 54.800 55.740 -0.940 RESID 52 (K): CB 32.600 32.600 33.524 -0.924 RESID 52 (K): H 8.110 8.110 7.950 0.160 RESID 53 (T): N 114.700 114.700 117.972 -3.272 RESID 53 (T): HA 4.180 4.180 4.391 -0.211 RESID 53 (T): CA 60.400 60.400 60.810 -0.410 RESID 53 (T): CB 69.100 69.100 69.081 0.019 RESID 53 (T): H 7.700 7.700 7.556 0.144 RESID 54 (P): HA 4.410 4.410 4.273 0.137 RESID 54 (P): C 177.500 177.500 177.282 0.218 RESID 54 (P): CA 63.200 63.200 62.520 0.680 RESID 54 (P): CB 32.300 32.300 30.673 1.627 RESID 55 (V): N 119.300 119.300 119.980 -0.680 RESID 55 (V): HA 4.000 4.000 3.766 0.234 RESID 55 (V): C 176.000 176.000 176.247 -0.247 RESID 55 (V): CA 63.300 63.300 63.889 -0.589 RESID 55 (V): CB 32.400 32.400 31.255 1.145 RESID 55 (V): H 8.190 8.190 7.745 0.445 RESID 56 (D): N 120.300 120.300 119.993 0.307 RESID 56 (D): HA 4.570 4.570 4.514 0.056 RESID 56 (D): C 177.000 177.000 176.969 0.031 RESID 56 (D): CA 54.300 54.300 55.517 -1.217 RESID 56 (D): CB 40.700 40.700 41.004 -0.304 RESID 56 (D): H 8.170 8.170 7.916 0.254 RESID 57 (G): N 108.300 108.300 105.490 2.810 RESID 57 (G): C 173.700 173.700 173.438 0.262 RESID 57 (G): CA 45.800 45.800 44.975 0.825 RESID 57 (G): H 8.110 8.110 7.630 0.480 RESID 58 (Q): N 118.900 118.900 121.368 -2.468 RESID 58 (Q): HA 4.500 4.500 4.868 -0.368 RESID 58 (Q): C 175.700 175.700 175.991 -0.291 RESID 58 (Q): CA 56.200 56.200 54.992 1.208 RESID 58 (Q): CB 30.200 30.200 27.652 2.548 RESID 58 (Q): H 8.070 8.070 7.986 0.084 RESID 59 (Y): N 118.800 118.800 122.937 -4.137 RESID 59 (Y): HA 5.130 5.130 4.721 0.409 RESID 59 (Y): C 177.500 177.500 176.073 1.427 RESID 59 (Y): CA 56.700 56.700 58.962 -2.262 RESID 59 (Y): CB 39.300 39.300 39.733 -0.433 RESID 59 (Y): H 8.110 8.110 8.144 -0.034 RESID 60 (V): N 115.600 115.600 112.561 3.039 RESID 60 (V): HA 5.500 5.500 5.318 0.182 RESID 60 (V): C 174.700 174.700 175.201 -0.501 RESID 60 (V): CA 60.000 60.000 59.968 0.032 RESID 60 (V): CB 35.000 35.000 34.797 0.203 RESID 60 (V): H 8.250 8.250 8.385 -0.135 RESID 61 (W): N 120.800 120.800 120.468 0.332 RESID 61 (W): HA 5.920 5.920 5.466 0.454 RESID 61 (W): C 172.700 172.700 173.549 -0.849 RESID 61 (W): CA 55.000 55.000 55.494 -0.494 RESID 61 (W): CB 32.900 32.900 32.757 0.144 RESID 61 (W): H 8.500 8.500 8.600 -0.100 RESID 62 (F): N 112.100 112.100 116.240 -4.140 RESID 62 (F): HA 5.040 5.040 5.131 -0.091 RESID 62 (F): C 174.800 174.800 174.108 0.692 RESID 62 (F): CA 55.400 55.400 56.073 -0.673 RESID 62 (F): CB 41.900 41.900 41.888 0.012 RESID 62 (F): H 8.700 8.700 8.755 -0.055 RESID 63 (N): N 120.800 120.800 120.724 0.076 RESID 63 (N): HA 5.160 5.160 4.988 0.172 RESID 63 (N): C 175.800 175.800 175.141 0.659 RESID 63 (N): CA 54.100 54.100 52.662 1.438 RESID 63 (N): CB 40.600 40.600 39.259 1.341 RESID 63 (N): H 9.340 9.340 8.815 0.525 RESID 64 (I): N 113.400 113.400 118.313 -4.913 RESID 64 (I): HA 4.650 4.650 4.702 -0.052 RESID 64 (I): C 175.300 175.300 175.235 0.065 RESID 64 (I): CA 60.100 60.100 59.919 0.181 RESID 64 (I): CB 42.100 42.100 40.233 1.867 RESID 64 (I): H 7.820 7.820 7.670 0.150 RESID 65 (G): N 110.700 110.700 112.480 -1.780 RESID 65 (G): C 174.300 174.300 175.050 -0.750 RESID 65 (G): CA 45.800 45.800 45.634 0.166 RESID 65 (G): H 8.570 8.570 8.715 -0.145 RESID 66 (S): N 113.800 113.800 116.056 -2.256 RESID 66 (S): HA 4.730 4.730 4.684 0.046 RESID 66 (S): C 175.500 175.500 174.558 0.942 RESID 66 (S): CA 56.800 56.800 57.236 -0.436 RESID 66 (S): CB 64.500 64.500 66.351 -1.851 RESID 66 (S): H 7.680 7.680 7.861 -0.181 RESID 67 (V): N 127.000 127.000 126.756 0.244 RESID 67 (V): HA 3.820 3.820 3.809 0.011 RESID 67 (V): C 176.700 176.700 177.376 -0.676 RESID 67 (V): CA 66.600 66.600 65.797 0.803 RESID 67 (V): CB 31.700 31.700 31.552 0.148 RESID 67 (V): H 9.150 9.150 8.982 0.168 RESID 68 (D): N 118.800 118.800 118.718 0.082 RESID 68 (D): HA 4.450 4.450 4.747 -0.297 RESID 68 (D): C 178.700 178.700 178.633 0.067 RESID 68 (D): CA 57.300 57.300 57.850 -0.550 RESID 68 (D): CB 40.700 40.700 40.225 0.475 RESID 68 (D): H 8.320 8.320 8.673 -0.353 RESID 69 (T): N 114.500 114.500 116.460 -1.960 RESID 69 (T): HA 3.910 3.910 4.047 -0.137 RESID 69 (T): C 175.500 175.500 176.280 -0.780 RESID 69 (T): CA 65.600 65.600 65.918 -0.318 RESID 69 (T): CB 68.900 68.900 68.463 0.437 RESID 69 (T): H 7.710 7.710 8.040 -0.330 RESID 70 (F): N 122.800 122.800 122.360 0.440 RESID 70 (F): HA 4.320 4.320 4.008 0.312 RESID 70 (F): C 176.000 176.000 176.992 -0.992 RESID 70 (F): CA 60.500 60.500 61.411 -0.911 RESID 70 (F): CB 39.100 39.100 38.989 0.111 RESID 70 (F): H 7.680 7.680 8.176 -0.496 RESID 71 (E): N 118.400 118.400 119.402 -1.002 RESID 71 (E): HA 3.370 3.370 3.681 -0.311 RESID 71 (E): C 179.900 179.900 179.084 0.816 RESID 71 (E): CA 60.200 60.200 59.781 0.419 RESID 71 (E): CB 29.200 29.200 29.412 -0.212 RESID 71 (E): H 8.660 8.660 8.210 0.450 RESID 72 (R): N 119.500 119.500 118.602 0.898 RESID 72 (R): HA 4.160 4.160 3.911 0.249 RESID 72 (R): C 179.200 179.200 178.670 0.530 RESID 72 (R): CA 59.100 59.100 59.951 -0.851 RESID 72 (R): CB 30.100 30.100 30.148 -0.048 RESID 72 (R): H 7.960 7.960 8.080 -0.120 RESID 73 (N): N 119.900 119.900 118.064 1.836 RESID 73 (N): HA 4.510 4.510 4.436 0.074 RESID 73 (N): C 178.100 178.100 177.861 0.239 RESID 73 (N): CA 55.500 55.500 55.921 -0.421 RESID 73 (N): CB 37.400 37.400 37.827 -0.427 RESID 73 (N): H 8.610 8.610 7.978 0.632 RESID 74 (L): N 121.900 121.900 122.222 -0.322 RESID 74 (L): HA 4.250 4.250 4.347 -0.097 RESID 74 (L): C 179.100 179.100 178.632 0.468 RESID 74 (L): CA 58.300 58.300 58.399 -0.099 RESID 74 (L): CB 41.800 41.800 41.728 0.072 RESID 74 (L): H 8.720 8.720 8.228 0.492 RESID 75 (E): N 120.700 120.700 117.989 2.711 RESID 75 (E): HA 4.110 4.110 4.007 0.103 RESID 75 (E): C 178.900 178.900 179.319 -0.419 RESID 75 (E): CA 59.900 59.900 59.475 0.425 RESID 75 (E): CB 29.300 29.300 28.922 0.378 RESID 75 (E): H 8.070 8.070 8.441 -0.371 RESID 76 (T): N 115.700 115.700 116.868 -1.168 RESID 76 (T): HA 4.000 4.000 4.046 -0.046 RESID 76 (T): C 176.600 176.600 176.542 0.058 RESID 76 (T): CA 66.500 66.500 66.595 -0.095 RESID 76 (T): CB 69.000 69.000 68.735 0.265 RESID 76 (T): H 8.400 8.400 7.836 0.564 RESID 77 (L): N 122.200 122.200 122.275 -0.075 RESID 77 (L): HA 4.260 4.260 3.935 0.325 RESID 77 (L): C 179.200 179.200 178.684 0.516 RESID 77 (L): CA 57.300 57.300 58.428 -1.128 RESID 77 (L): CB 41.900 41.900 41.839 0.061 RESID 77 (L): H 8.330 8.330 8.219 0.111 RESID 78 (Q): N 115.700 115.700 117.087 -1.387 RESID 78 (Q): HA 3.880 3.880 3.932 -0.052 RESID 78 (Q): C 177.600 177.600 178.688 -1.088 RESID 78 (Q): CA 61.300 61.300 59.081 2.220 RESID 78 (Q): CB 29.400 29.400 28.567 0.833 RESID 78 (Q): H 8.200 8.200 8.207 -0.007 RESID 79 (Q): N 118.400 118.400 118.024 0.376 RESID 79 (Q): HA 4.140 4.140 4.042 0.098 RESID 79 (Q): C 180.000 180.000 178.799 1.201 RESID 79 (Q): CA 59.200 59.200 58.265 0.935 RESID 79 (Q): CB 28.200 28.200 28.154 0.046 RESID 79 (Q): H 7.980 7.980 7.949 0.031 RESID 80 (E): N 121.700 121.700 119.286 2.414 RESID 80 (E): HA 4.050 4.050 4.104 -0.054 RESID 80 (E): C 178.800 178.800 178.708 0.092 RESID 80 (E): CA 59.300 59.300 58.574 0.726 RESID 80 (E): CB 29.600 29.600 29.300 0.300 RESID 80 (E): H 8.400 8.400 8.026 0.374 RESID 81 (L): N 117.200 117.200 117.095 0.105 RESID 81 (L): HA 4.300 4.300 4.373 -0.073 RESID 81 (L): C 177.400 177.400 177.525 -0.125 RESID 81 (L): CA 55.100 55.100 54.962 0.138 RESID 81 (L): CB 42.800 42.800 42.331 0.469 RESID 81 (L): H 8.120 8.120 7.685 0.435 RESID 82 (G): N 108.900 108.900 106.992 1.908 RESID 82 (G): C 174.600 174.600 174.660 -0.060 RESID 82 (G): CA 46.300 46.300 45.582 0.718 RESID 82 (G): H 7.840 7.840 7.489 0.351 RESID 83 (I): N 121.900 121.900 124.905 -3.005 RESID 83 (I): HA 4.000 4.000 3.914 0.086 RESID 83 (I): C 175.300 175.300 174.701 0.599 RESID 83 (I): CA 61.500 61.500 62.419 -0.919 RESID 83 (I): CB 37.800 37.800 37.327 0.473 RESID 83 (I): H 8.250 8.250 7.909 0.341 RESID 84 (E): N 126.600 126.600 125.202 1.398 RESID 84 (E): HA 4.500 4.500 4.637 -0.137 RESID 84 (E): C 177.400 177.400 175.886 1.514 RESID 84 (E): CA 55.300 55.300 54.336 0.964 RESID 84 (E): CB 32.600 32.600 31.248 1.351 RESID 84 (E): H 8.760 8.760 7.925 0.835 RESID 85 (G): N 109.400 109.400 108.582 0.818 RESID 85 (G): C 176.600 176.600 174.569 2.031 RESID 85 (G): CA 47.400 47.400 46.830 0.570 RESID 85 (G): H 8.870 8.870 8.598 0.272 RESID 86 (E): N 123.900 123.900 123.062 0.838 RESID 86 (E): HA 4.250 4.250 4.173 0.077 RESID 86 (E): C 176.200 176.200 176.500 -0.300 RESID 86 (E): CA 57.800 57.800 57.175 0.625 RESID 86 (E): CB 29.100 29.100 29.397 -0.297 RESID 86 (E): H 9.240 9.240 8.679 0.561 RESID 87 (N): N 115.900 115.900 118.207 -2.307 RESID 87 (N): HA 4.830 4.830 4.719 0.111 RESID 87 (N): C 174.600 174.600 175.236 -0.636 RESID 87 (N): CA 53.200 53.200 53.663 -0.463 RESID 87 (N): CB 39.400 39.400 39.566 -0.166 RESID 87 (N): H 8.050 8.050 7.819 0.231 RESID 88 (R): N 119.300 119.300 120.264 -0.964 RESID 88 (R): HA 4.050 4.050 4.154 -0.104 RESID 88 (R): C 176.600 176.600 176.736 -0.136 RESID 88 (R): CA 56.600 56.600 56.189 0.411 RESID 88 (R): CB 30.600 30.600 30.441 0.159 RESID 88 (R): H 7.230 7.230 7.289 -0.059 RESID 89 (V): N 124.700 124.700 123.952 0.748 RESID 89 (V): HA 4.290 4.290 4.030 0.260 RESID 89 (V): CA 60.000 60.000 61.637 -1.637 RESID 89 (V): CB 33.100 33.100 31.372 1.728 RESID 89 (V): H 8.780 8.780 8.425 0.355 RESID 90 (P): HA 4.510 4.510 4.401 0.109 RESID 90 (P): C 175.100 175.100 175.630 -0.530 RESID 90 (P): CA 63.100 63.100 63.114 -0.014 RESID 90 (P): CB 32.600 32.600 31.983 0.617 RESID 91 (V): N 121.600 121.600 124.973 -3.373 RESID 91 (V): HA 4.810 4.810 4.549 0.261 RESID 91 (V): C 176.100 176.100 176.089 0.011 RESID 91 (V): CA 61.300 61.300 61.664 -0.364 RESID 91 (V): CB 34.200 34.200 32.671 1.529 RESID 91 (V): H 8.030 8.030 8.173 -0.143 RESID 92 (V): N 124.800 124.800 128.857 -4.057 RESID 92 (V): HA 4.540 4.540 4.209 0.331 RESID 92 (V): C 173.600 173.600 174.720 -1.120 RESID 92 (V): CA 59.700 59.700 61.156 -1.456 RESID 92 (V): CB 34.900 34.900 31.959 2.942 RESID 92 (V): H 8.640 8.640 8.684 -0.044 RESID 93 (Y): N 124.700 124.700 127.402 -2.702 RESID 93 (Y): HA 4.930 4.930 4.339 0.591 RESID 93 (Y): C 175.700 175.700 175.828 -0.128 RESID 93 (Y): CA 57.400 57.400 58.529 -1.129 RESID 93 (Y): CB 38.500 38.500 36.808 1.692 RESID 93 (Y): H 8.800 8.800 8.467 0.333 RESID 94 (I): N 123.100 123.100 124.708 -1.608 RESID 94 (I): HA 4.510 4.510 4.201 0.309 RESID 94 (I): C 173.700 173.700 174.426 -0.726 RESID 94 (I): CA 59.200 59.200 60.446 -1.246 RESID 94 (I): CB 41.500 41.500 39.637 1.863 RESID 94 (I): H 9.000 9.000 8.137 0.863 RESID 95 (A): N 128.000 128.000 128.403 -0.403 RESID 95 (A): HA 4.990 4.990 4.403 0.587 RESID 95 (A): C 177.000 177.000 176.562 0.438 RESID 95 (A): CA 50.500 50.500 50.874 -0.374 RESID 95 (A): CB 20.400 20.400 19.240 1.160 RESID 95 (A): H 8.450 8.450 8.248 0.202 RESID 96 (E): N 122.200 122.200 123.934 -1.734 RESID 96 (E): HA 4.520 4.520 4.510 0.010 RESID 96 (E): C 176.000 176.000 176.754 -0.754 RESID 96 (E): CA 55.500 55.500 55.693 -0.193 RESID 96 (E): CB 32.800 32.800 30.227 2.572 RESID 96 (E): H 8.850 8.850 8.054 0.796 RESID 97 (S): N 118.600 118.600 117.117 1.483 RESID 97 (S): HA 4.430 4.430 4.294 0.136 RESID 97 (S): C 174.200 174.200 175.593 -1.393 RESID 97 (S): CA 58.500 58.500 59.858 -1.358 RESID 97 (S): CB 63.800 63.800 63.691 0.109 RESID 97 (S): H 8.650 8.650 8.666 -0.016 RESID 98 (D): N 123.200 123.200 120.475 2.725 RESID 98 (D): HA 4.670 4.670 4.350 0.320 RESID 98 (D): C 175.500 175.500 176.044 -0.544 RESID 98 (D): CA 54.400 54.400 56.001 -1.601 RESID 98 (D): CB 41.400 41.400 39.422 1.978 RESID 98 (D): H 8.500 8.500 8.358 0.142 N HA C CA CB H RESID 10 (H): ----- -0.369 1.995 0.523 0.110 ----- RESID 11 (M): -0.902 -0.275 0.089 0.168 -0.326 -0.220 RESID 12 (K): 1.721 -0.218 -0.118 0.745 0.153 0.345 RESID 13 (R): -0.427 0.064 0.315 -0.232 2.078 -0.470 RESID 14 (S): -2.206 -0.129 -0.169 0.761 -0.723 0.042 RESID 15 (G): 0.629 ----- -0.245 -0.764 ----- -0.277 RESID 16 (R): 0.487 0.081 -1.604 1.058 1.174 -0.228 RESID 17 (E): -1.485 -0.278 0.919 -0.692 0.982 -0.295 RESID 18 (I): -0.102 0.363 -0.592 0.059 0.951 0.440 RESID 19 (T): -1.487 -0.003 -0.138 0.184 -0.154 -0.193 RESID 20 (W): -1.362 -0.072 -0.676 -1.087 -0.343 0.266 RESID 21 (K): -2.148 -0.258 -0.110 -0.234 0.185 -0.016 RESID 22 (D): -0.290 -0.060 -0.240 -0.401 0.578 0.003 RESID 23 (F): -1.852 -0.002 0.606 -0.102 -1.021 0.259 RESID 24 (V): 2.708 -0.083 0.173 0.656 1.454 0.469 RESID 25 (N): -0.885 -0.220 -0.999 0.123 0.322 0.501 RESID 26 (N): -4.114 0.199 -1.190 -1.525 0.216 0.677 RESID 27 (Y): -3.260 0.227 -0.795 -1.641 0.576 -0.333 RESID 28 (L): 2.118 -0.016 0.519 0.952 -0.001 -0.095 RESID 29 (S): -5.822 -0.016 -1.614 -0.786 0.103 -0.228 RESID 30 (K): -1.568 0.058 0.760 -0.064 0.445 -0.605 RESID 31 (G): -1.164 ----- 0.082 1.153 ----- -0.116 RESID 32 (V): -3.995 0.288 -0.993 -1.625 -0.364 -0.515 RESID 33 (V): 1.997 -0.193 -1.153 1.463 0.563 0.724 RESID 34 (D): 1.011 0.192 -0.154 -1.406 0.753 0.222 RESID 35 (R): -1.348 -0.037 -0.933 0.437 -0.104 -0.072 RESID 36 (L): -1.715 -0.222 -0.919 -0.455 -0.194 -0.225 RESID 37 (E): -4.334 0.413 -1.427 -1.798 1.679 -0.016 RESID 38 (V): -1.991 0.189 0.432 -0.054 0.748 0.427 RESID 39 (V): 2.520 0.502 -0.174 -0.894 0.473 1.210 RESID 40 (N): 1.278 0.229 -1.383 -0.622 0.187 0.027 RESID 41 (K): -0.440 -0.521 -1.001 -0.090 -0.189 1.462 RESID 42 (R): 0.601 0.301 -1.756 0.365 2.836 0.365 RESID 43 (F): 2.568 0.308 -1.484 -0.535 -0.139 0.271 RESID 44 (V): 3.007 0.505 0.165 -0.582 -1.216 0.406 RESID 45 (R): -2.275 0.432 0.165 0.023 1.562 0.875 RESID 46 (V): -1.810 0.031 -0.351 -0.683 2.025 0.053 RESID 47 (T): -3.856 0.001 0.807 -0.779 0.023 -0.248 RESID 48 (F): 0.533 0.144 -1.161 -0.138 0.757 -0.179 RESID 49 (T): 4.581 -0.191 ----- 0.783 0.584 0.084 RESID 50 (P): ----- 0.063 -0.769 -0.883 0.198 ----- RESID 51 (G): 5.308 ----- 0.174 -0.469 ----- 0.156 RESID 52 (K): -0.270 0.166 -0.986 -0.940 -0.924 0.160 RESID 53 (T): -3.272 -0.211 ----- -0.410 0.019 0.144 RESID 54 (P): ----- 0.137 0.218 0.680 1.627 ----- RESID 55 (V): -0.680 0.234 -0.247 -0.589 1.145 0.445 RESID 56 (D): 0.307 0.056 0.031 -1.217 -0.304 0.254 RESID 57 (G): 2.810 ----- 0.262 0.825 ----- 0.480 RESID 58 (Q): -2.468 -0.368 -0.291 1.208 2.548 0.084 RESID 59 (Y): -4.137 0.409 1.427 -2.262 -0.433 -0.034 RESID 60 (V): 3.039 0.182 -0.501 0.032 0.203 -0.135 RESID 61 (W): 0.332 0.454 -0.849 -0.494 0.144 -0.100 RESID 62 (F): -4.140 -0.091 0.692 -0.673 0.012 -0.055 RESID 63 (N): 0.076 0.172 0.659 1.438 1.341 0.525 RESID 64 (I): -4.913 -0.052 0.065 0.181 1.867 0.150 RESID 65 (G): -1.780 ----- -0.750 0.166 ----- -0.145 RESID 66 (S): -2.256 0.046 0.942 -0.436 -1.851 -0.181 RESID 67 (V): 0.244 0.011 -0.676 0.803 0.148 0.168 RESID 68 (D): 0.082 -0.297 0.067 -0.550 0.475 -0.353 RESID 69 (T): -1.960 -0.137 -0.780 -0.318 0.437 -0.330 RESID 70 (F): 0.440 0.312 -0.992 -0.911 0.111 -0.496 RESID 71 (E): -1.002 -0.311 0.816 0.419 -0.212 0.450 RESID 72 (R): 0.898 0.249 0.530 -0.851 -0.048 -0.120 RESID 73 (N): 1.836 0.074 0.239 -0.421 -0.427 0.632 RESID 74 (L): -0.322 -0.097 0.468 -0.099 0.072 0.492 RESID 75 (E): 2.711 0.103 -0.419 0.425 0.378 -0.371 RESID 76 (T): -1.168 -0.046 0.058 -0.095 0.265 0.564 RESID 77 (L): -0.075 0.325 0.516 -1.128 0.061 0.111 RESID 78 (Q): -1.387 -0.052 -1.088 2.220 0.833 -0.007 RESID 79 (Q): 0.376 0.098 1.201 0.935 0.046 0.031 RESID 80 (E): 2.414 -0.054 0.092 0.726 0.300 0.374 RESID 81 (L): 0.105 -0.073 -0.125 0.138 0.469 0.435 RESID 82 (G): 1.908 ----- -0.060 0.718 ----- 0.351 RESID 83 (I): -3.005 0.086 0.599 -0.919 0.473 0.341 RESID 84 (E): 1.398 -0.137 1.514 0.964 1.351 0.835 RESID 85 (G): 0.818 ----- 2.031 0.570 ----- 0.272 RESID 86 (E): 0.838 0.077 -0.300 0.625 -0.297 0.561 RESID 87 (N): -2.307 0.111 -0.636 -0.463 -0.166 0.231 RESID 88 (R): -0.964 -0.104 -0.136 0.411 0.159 -0.059 RESID 89 (V): 0.748 0.260 ----- -1.637 1.728 0.355 RESID 90 (P): ----- 0.109 -0.530 -0.014 0.617 ----- RESID 91 (V): -3.373 0.261 0.011 -0.364 1.529 -0.143 RESID 92 (V): -4.057 0.331 -1.120 -1.456 2.942 -0.044 RESID 93 (Y): -2.702 0.591 -0.128 -1.129 1.692 0.333 RESID 94 (I): -1.608 0.309 -0.726 -1.246 1.863 0.863 RESID 95 (A): -0.403 0.587 0.438 -0.374 1.160 0.202 RESID 96 (E): -1.734 0.010 -0.754 -0.193 2.572 0.796 RESID 97 (S): 1.483 0.136 -1.393 -1.358 0.109 -0.016 RESID 98 (D): 2.725 0.320 -0.544 -1.601 1.978 0.142 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 85 Average Difference: 0.520 +/- 2.249 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 82 Average Difference: -0.068 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.822 ppm Count: 86 Average Difference: 0.187 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 90 Average Difference: 0.207 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 82 Average Difference: -0.524 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 85 Average Difference: -0.155 +/- 0.386 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 44.559 -1.059 RESID 10 (H): HA 4.590 4.590 4.811 -0.221 RESID 10 (H): C 175.500 175.500 174.566 0.934 RESID 10 (H): CA 56.500 56.500 56.253 0.247 RESID 10 (H): CB 30.200 30.200 29.414 0.786 RESID 11 (M): N 120.900 120.900 123.527 -2.627 RESID 11 (M): HA 4.290 4.290 4.659 -0.369 RESID 11 (M): C 176.300 176.300 175.179 1.121 RESID 11 (M): CA 55.900 55.900 56.287 -0.387 RESID 11 (M): CB 32.700 32.700 34.521 -1.821 RESID 11 (M): H 8.210 8.210 8.436 -0.226 RESID 12 (K): N 122.100 122.100 122.530 -0.430 RESID 12 (K): HA 4.130 4.130 4.296 -0.166 RESID 12 (K): C 176.700 176.700 176.192 0.508 RESID 12 (K): CA 56.800 56.800 56.313 0.487 RESID 12 (K): CB 32.800 32.800 31.625 1.175 RESID 12 (K): H 8.300 8.300 8.328 -0.028 RESID 13 (R): N 121.500 121.500 124.935 -3.435 RESID 13 (R): HA 4.270 4.270 4.263 0.007 RESID 13 (R): C 176.200 176.200 175.139 1.061 RESID 13 (R): CA 56.200 56.200 56.786 -0.586 RESID 13 (R): CB 30.800 30.800 29.416 1.384 RESID 13 (R): H 8.160 8.160 8.353 -0.193 RESID 14 (S): N 116.700 116.700 113.135 3.565 RESID 14 (S): HA 4.530 4.530 4.093 0.436 RESID 14 (S): C 173.600 173.600 174.636 -1.036 RESID 14 (S): CA 58.300 58.300 59.312 -1.012 RESID 14 (S): CB 64.100 64.100 61.925 2.175 RESID 14 (S): H 8.160 8.160 8.361 -0.201 RESID 15 (G): N 109.300 109.300 108.795 0.505 RESID 15 (G): C 173.000 173.000 174.047 -1.047 RESID 15 (G): CA 44.700 44.700 44.998 -0.298 RESID 15 (G): H 8.100 8.100 7.650 0.450 RESID 16 (R): N 122.300 122.300 123.489 -1.189 RESID 16 (R): HA 4.530 4.530 4.563 -0.033 RESID 16 (R): C 173.200 173.200 174.661 -1.461 RESID 16 (R): CA 55.300 55.300 53.959 1.341 RESID 16 (R): CB 32.900 32.900 31.582 1.318 RESID 16 (R): H 8.460 8.460 8.184 0.276 RESID 17 (E): N 126.800 126.800 124.709 2.091 RESID 17 (E): HA 3.220 3.220 4.388 -1.168 RESID 17 (E): C 177.000 177.000 176.425 0.575 RESID 17 (E): CA 55.000 55.000 55.215 -0.215 RESID 17 (E): CB 30.100 30.100 29.834 0.266 RESID 17 (E): H 8.190 8.190 8.477 -0.287 RESID 18 (I): N 122.600 122.600 123.121 -0.521 RESID 18 (I): HA 4.960 4.960 4.566 0.394 RESID 18 (I): C 174.600 174.600 175.173 -0.573 RESID 18 (I): CA 59.200 59.200 59.132 0.068 RESID 18 (I): CB 41.900 41.900 40.398 1.502 RESID 18 (I): H 8.870 8.870 8.399 0.471 RESID 19 (T): N 108.700 108.700 110.556 -1.856 RESID 19 (T): HA 4.760 4.760 4.662 0.098 RESID 19 (T): C 175.400 175.400 175.411 -0.011 RESID 19 (T): CA 59.800 59.800 59.724 0.076 RESID 19 (T): CB 72.100 72.100 71.980 0.120 RESID 19 (T): H 8.140 8.140 8.166 -0.026 RESID 20 (W): N 121.900 121.900 123.776 -1.876 RESID 20 (W): HA 3.900 3.900 3.787 0.113 RESID 20 (W): C 176.600 176.600 177.042 -0.442 RESID 20 (W): CA 60.000 60.000 60.445 -0.445 RESID 20 (W): CB 29.300 29.300 29.628 -0.328 RESID 20 (W): H 9.060 9.060 8.643 0.417 RESID 21 (K): N 116.900 116.900 119.051 -2.151 RESID 21 (K): HA 3.660 3.660 3.766 -0.106 RESID 21 (K): C 178.200 178.200 178.146 0.054 RESID 21 (K): CA 59.700 59.700 59.767 -0.067 RESID 21 (K): CB 32.200 32.200 31.926 0.274 RESID 21 (K): H 8.320 8.320 8.145 0.175 RESID 22 (D): N 119.000 119.000 119.280 -0.280 RESID 22 (D): HA 4.270 4.270 4.191 0.079 RESID 22 (D): C 178.500 178.500 178.234 0.266 RESID 22 (D): CA 57.000 57.000 57.619 -0.619 RESID 22 (D): CB 41.300 41.300 40.479 0.821 RESID 22 (D): H 7.670 7.670 7.589 0.081 RESID 23 (F): N 120.000 120.000 120.728 -0.728 RESID 23 (F): HA 4.250 4.250 4.129 0.121 RESID 23 (F): C 177.500 177.500 177.141 0.359 RESID 23 (F): CA 60.800 60.800 60.844 -0.045 RESID 23 (F): CB 37.600 37.600 38.925 -1.325 RESID 23 (F): H 8.430 8.430 7.615 0.815 RESID 24 (V): N 120.700 120.700 118.207 2.493 RESID 24 (V): HA 2.730 2.730 2.981 -0.251 RESID 24 (V): C 178.200 178.200 177.628 0.572 RESID 24 (V): CA 66.900 66.900 66.450 0.450 RESID 24 (V): CB 32.100 32.100 30.585 1.515 RESID 24 (V): H 8.250 8.250 7.786 0.464 RESID 25 (N): N 116.700 116.700 115.897 0.803 RESID 25 (N): HA 4.200 4.200 4.267 -0.067 RESID 25 (N): C 176.200 176.200 175.950 0.250 RESID 25 (N): CA 56.000 56.000 55.552 0.448 RESID 25 (N): CB 38.700 38.700 38.398 0.302 RESID 25 (N): H 8.260 8.260 7.598 0.662 RESID 26 (N): N 112.300 112.300 115.342 -3.042 RESID 26 (N): HA 4.600 4.600 4.522 0.078 RESID 26 (N): C 174.500 174.500 175.384 -0.884 RESID 26 (N): CA 53.600 53.600 54.426 -0.826 RESID 26 (N): CB 38.800 38.800 39.171 -0.371 RESID 26 (N): H 8.490 8.490 7.732 0.758 RESID 27 (Y): N 113.700 113.700 117.379 -3.679 RESID 27 (Y): HA 4.830 4.830 4.701 0.129 RESID 27 (Y): C 176.500 176.500 176.792 -0.292 RESID 27 (Y): CA 58.200 58.200 58.498 -0.298 RESID 27 (Y): CB 39.300 39.300 38.861 0.439 RESID 27 (Y): H 7.000 7.000 7.477 -0.477 RESID 28 (L): N 122.700 122.700 121.254 1.446 RESID 28 (L): HA 3.830 3.830 3.789 0.041 RESID 28 (L): C 179.700 179.700 178.821 0.879 RESID 28 (L): CA 58.300 58.300 57.511 0.789 RESID 28 (L): CB 41.400 41.400 41.473 -0.073 RESID 28 (L): H 8.180 8.180 7.828 0.352 RESID 29 (S): N 109.300 109.300 114.108 -4.808 RESID 29 (S): HA 4.120 4.120 4.153 -0.033 RESID 29 (S): C 174.000 174.000 175.682 -1.682 RESID 29 (S): CA 60.300 60.300 60.906 -0.606 RESID 29 (S): CB 63.100 63.100 62.890 0.210 RESID 29 (S): H 7.940 7.940 8.144 -0.204 RESID 30 (K): N 117.200 117.200 119.371 -2.171 RESID 30 (K): HA 4.460 4.460 4.425 0.035 RESID 30 (K): C 177.200 177.200 176.186 1.014 RESID 30 (K): CA 54.800 54.800 55.408 -0.608 RESID 30 (K): CB 33.000 33.000 32.810 0.190 RESID 30 (K): H 6.680 6.680 7.239 -0.559 RESID 31 (G): N 107.100 107.100 108.534 -1.434 RESID 31 (G): C 175.700 175.700 175.385 0.315 RESID 31 (G): CA 47.400 47.400 46.216 1.184 RESID 31 (G): H 7.660 7.660 7.668 -0.008 RESID 32 (V): N 107.300 107.300 110.908 -3.608 RESID 32 (V): HA 4.630 4.630 4.265 0.365 RESID 32 (V): C 174.800 174.800 175.405 -0.605 RESID 32 (V): CA 60.800 60.800 62.655 -1.855 RESID 32 (V): CB 32.100 32.100 32.300 -0.200 RESID 32 (V): H 6.910 6.910 7.444 -0.534 RESID 33 (V): N 122.000 122.000 118.611 3.389 RESID 33 (V): HA 4.000 4.000 4.007 -0.007 RESID 33 (V): C 174.500 174.500 175.184 -0.684 RESID 33 (V): CA 63.300 63.300 61.617 1.683 RESID 33 (V): CB 32.100 32.100 32.542 -0.442 RESID 33 (V): H 8.180 8.180 7.406 0.774 RESID 34 (D): N 128.200 128.200 125.714 2.486 RESID 34 (D): HA 4.760 4.760 4.627 0.133 RESID 34 (D): C 175.400 175.400 175.629 -0.229 RESID 34 (D): CA 55.300 55.300 56.227 -0.927 RESID 34 (D): CB 43.600 43.600 42.931 0.669 RESID 34 (D): H 9.150 9.150 8.832 0.318 RESID 35 (R): N 112.200 112.200 114.161 -1.961 RESID 35 (R): HA 4.620 4.620 4.837 -0.217 RESID 35 (R): C 172.900 172.900 173.897 -0.997 RESID 35 (R): CA 55.300 55.300 54.731 0.569 RESID 35 (R): CB 33.100 33.100 33.268 -0.168 RESID 35 (R): H 7.440 7.440 7.734 -0.294 RESID 36 (L): N 120.400 120.400 123.940 -3.540 RESID 36 (L): HA 5.020 5.020 5.001 0.019 RESID 36 (L): C 174.800 174.800 175.569 -0.769 RESID 36 (L): CA 53.000 53.000 53.738 -0.738 RESID 36 (L): CB 43.900 43.900 43.773 0.127 RESID 36 (L): H 8.410 8.410 8.978 -0.568 RESID 37 (E): N 120.800 120.800 125.380 -4.580 RESID 37 (E): HA 4.930 4.930 4.675 0.255 RESID 37 (E): C 174.400 174.400 175.543 -1.143 RESID 37 (E): CA 53.300 53.300 54.710 -1.410 RESID 37 (E): CB 31.700 31.700 30.622 1.078 RESID 37 (E): H 8.470 8.470 8.710 -0.240 RESID 38 (V): N 125.600 125.600 127.389 -1.789 RESID 38 (V): HA 4.010 4.010 3.883 0.127 RESID 38 (V): C 175.500 175.500 175.068 0.432 RESID 38 (V): CA 61.400 61.400 61.724 -0.324 RESID 38 (V): CB 30.800 30.800 30.279 0.521 RESID 38 (V): H 9.130 9.130 8.209 0.921 RESID 39 (V): N 131.700 131.700 128.887 2.813 RESID 39 (V): HA 4.180 4.180 4.235 -0.055 RESID 39 (V): C 175.600 175.600 176.220 -0.620 RESID 39 (V): CA 61.700 61.700 60.828 0.872 RESID 39 (V): CB 30.800 30.800 30.457 0.342 RESID 39 (V): H 9.040 9.040 8.010 1.030 RESID 40 (N): N 125.000 125.000 125.354 -0.354 RESID 40 (N): HA 4.460 4.460 4.273 0.187 RESID 40 (N): C 173.300 173.300 174.859 -1.559 RESID 40 (N): CA 54.100 54.100 54.666 -0.566 RESID 40 (N): CB 37.000 37.000 37.144 -0.144 RESID 40 (N): H 9.060 9.060 9.285 -0.225 RESID 41 (K): N 109.900 109.900 110.953 -1.053 RESID 41 (K): HA 3.240 3.240 3.840 -0.600 RESID 41 (K): C 175.000 175.000 175.560 -0.560 RESID 41 (K): CA 58.300 58.300 58.282 0.017 RESID 41 (K): CB 30.600 30.600 31.120 -0.520 RESID 41 (K): H 9.250 9.250 8.395 0.855 RESID 42 (R): N 115.800 115.800 117.457 -1.657 RESID 42 (R): HA 4.710 4.710 4.333 0.377 RESID 42 (R): C 174.900 174.900 175.849 -0.949 RESID 42 (R): CA 57.200 57.200 57.426 -0.226 RESID 42 (R): CB 34.200 34.200 32.247 1.953 RESID 42 (R): H 8.110 8.110 7.672 0.438 RESID 43 (F): N 115.100 115.100 111.287 3.813 RESID 43 (F): HA 5.160 5.160 5.173 -0.014 RESID 43 (F): C 171.200 171.200 172.961 -1.761 RESID 43 (F): CA 55.700 55.700 55.602 0.098 RESID 43 (F): CB 41.100 41.100 41.862 -0.762 RESID 43 (F): H 7.610 7.610 7.461 0.149 RESID 44 (V): N 121.200 121.200 118.954 2.246 RESID 44 (V): HA 4.590 4.590 4.304 0.286 RESID 44 (V): C 174.600 174.600 174.671 -0.071 RESID 44 (V): CA 59.800 59.800 60.588 -0.788 RESID 44 (V): CB 32.900 32.900 33.593 -0.693 RESID 44 (V): H 9.030 9.030 8.646 0.384 RESID 45 (R): N 125.000 125.000 128.634 -3.634 RESID 45 (R): HA 4.960 4.960 4.498 0.462 RESID 45 (R): C 175.400 175.400 175.069 0.331 RESID 45 (R): CA 55.000 55.000 54.547 0.453 RESID 45 (R): CB 33.200 33.200 30.034 3.166 RESID 45 (R): H 9.320 9.320 8.717 0.603 RESID 46 (V): N 127.200 127.200 130.445 -3.245 RESID 46 (V): HA 4.110 4.110 4.032 0.078 RESID 46 (V): C 174.700 174.700 174.870 -0.170 RESID 46 (V): CA 62.200 62.200 62.472 -0.272 RESID 46 (V): CB 33.100 33.100 31.443 1.657 RESID 46 (V): H 8.770 8.770 8.292 0.478 RESID 47 (T): N 120.800 120.800 123.793 -2.993 RESID 47 (T): HA 4.700 4.700 4.813 -0.113 RESID 47 (T): C 174.500 174.500 173.291 1.209 RESID 47 (T): CA 61.300 61.300 61.453 -0.153 RESID 47 (T): CB 69.800 69.800 70.231 -0.431 RESID 47 (T): H 8.110 8.110 8.274 -0.164 RESID 48 (F): N 125.700 125.700 124.941 0.759 RESID 48 (F): HA 5.350 5.350 4.776 0.574 RESID 48 (F): C 176.000 176.000 176.676 -0.676 RESID 48 (F): CA 57.300 57.300 56.938 0.362 RESID 48 (F): CB 41.400 41.400 41.335 0.065 RESID 48 (F): H 9.000 9.000 9.215 -0.215 RESID 49 (T): N 118.900 118.900 114.125 4.775 RESID 49 (T): HA 4.330 4.330 4.841 -0.511 RESID 49 (T): CA 61.200 61.200 59.760 1.440 RESID 49 (T): CB 69.400 69.400 68.846 0.554 RESID 49 (T): H 8.620 8.620 8.393 0.227 RESID 50 (P): HA 4.360 4.360 4.649 -0.289 RESID 50 (P): C 177.700 177.700 178.142 -0.442 RESID 50 (P): CA 64.500 64.500 64.821 -0.321 RESID 50 (P): CB 31.800 31.800 31.880 -0.080 RESID 51 (G): N 111.300 111.300 106.475 4.825 RESID 51 (G): C 175.200 175.200 175.641 -0.441 RESID 51 (G): CA 45.400 45.400 46.315 -0.915 RESID 51 (G): H 8.880 8.880 8.515 0.365 RESID 52 (K): N 118.900 118.900 120.510 -1.610 RESID 52 (K): HA 4.570 4.570 4.401 0.169 RESID 52 (K): C 175.800 175.800 177.383 -1.583 RESID 52 (K): CA 54.800 54.800 56.883 -2.083 RESID 52 (K): CB 32.600 32.600 33.267 -0.667 RESID 52 (K): H 8.110 8.110 7.734 0.376 RESID 53 (T): N 114.700 114.700 115.405 -0.705 RESID 53 (T): HA 4.180 4.180 4.506 -0.326 RESID 53 (T): CA 60.400 60.400 59.898 0.502 RESID 53 (T): CB 69.100 69.100 68.817 0.283 RESID 53 (T): H 7.700 7.700 7.831 -0.131 RESID 54 (P): HA 4.410 4.410 4.513 -0.103 RESID 54 (P): C 177.500 177.500 177.897 -0.397 RESID 54 (P): CA 63.200 63.200 62.148 1.052 RESID 54 (P): CB 32.300 32.300 32.352 -0.052 RESID 55 (V): N 119.300 119.300 114.067 5.233 RESID 55 (V): HA 4.000 4.000 3.936 0.064 RESID 55 (V): C 176.000 176.000 176.123 -0.123 RESID 55 (V): CA 63.300 63.300 64.799 -1.499 RESID 55 (V): CB 32.400 32.400 31.330 1.070 RESID 55 (V): H 8.190 8.190 8.191 -0.001 RESID 56 (D): N 120.300 120.300 116.503 3.797 RESID 56 (D): HA 4.570 4.570 4.959 -0.389 RESID 56 (D): C 177.000 177.000 177.373 -0.373 RESID 56 (D): CA 54.300 54.300 54.492 -0.192 RESID 56 (D): CB 40.700 40.700 42.560 -1.860 RESID 56 (D): H 8.170 8.170 8.116 0.054 RESID 57 (G): N 108.300 108.300 110.463 -2.163 RESID 57 (G): C 173.700 173.700 173.228 0.472 RESID 57 (G): CA 45.800 45.800 46.497 -0.697 RESID 57 (G): H 8.110 8.110 8.382 -0.272 RESID 58 (Q): N 118.900 118.900 119.632 -0.732 RESID 58 (Q): HA 4.500 4.500 4.266 0.234 RESID 58 (Q): C 175.700 175.700 174.142 1.558 RESID 58 (Q): CA 56.200 56.200 54.453 1.747 RESID 58 (Q): CB 30.200 30.200 28.947 1.253 RESID 58 (Q): H 8.070 8.070 7.466 0.604 RESID 59 (Y): N 118.800 118.800 123.597 -4.797 RESID 59 (Y): HA 5.130 5.130 4.876 0.254 RESID 59 (Y): C 177.500 177.500 175.567 1.933 RESID 59 (Y): CA 56.700 56.700 60.063 -3.363 RESID 59 (Y): CB 39.300 39.300 38.105 1.195 RESID 59 (Y): H 8.110 8.110 8.221 -0.111 RESID 60 (V): N 115.600 115.600 117.989 -2.389 RESID 60 (V): HA 5.500 5.500 5.553 -0.053 RESID 60 (V): C 174.700 174.700 175.559 -0.859 RESID 60 (V): CA 60.000 60.000 59.331 0.669 RESID 60 (V): CB 35.000 35.000 35.970 -0.970 RESID 60 (V): H 8.250 8.250 8.581 -0.331 RESID 61 (W): N 120.800 120.800 118.186 2.614 RESID 61 (W): HA 5.920 5.920 5.321 0.599 RESID 61 (W): C 172.700 172.700 173.603 -0.903 RESID 61 (W): CA 55.000 55.000 55.837 -0.837 RESID 61 (W): CB 32.900 32.900 32.318 0.582 RESID 61 (W): H 8.500 8.500 8.636 -0.136 RESID 62 (F): N 112.100 112.100 114.682 -2.582 RESID 62 (F): HA 5.040 5.040 4.903 0.137 RESID 62 (F): C 174.800 174.800 173.540 1.260 RESID 62 (F): CA 55.400 55.400 57.043 -1.643 RESID 62 (F): CB 41.900 41.900 41.478 0.422 RESID 62 (F): H 8.700 8.700 8.158 0.542 RESID 63 (N): N 120.800 120.800 120.544 0.256 RESID 63 (N): HA 5.160 5.160 5.064 0.096 RESID 63 (N): C 175.800 175.800 175.458 0.342 RESID 63 (N): CA 54.100 54.100 52.724 1.377 RESID 63 (N): CB 40.600 40.600 39.267 1.333 RESID 63 (N): H 9.340 9.340 8.708 0.632 RESID 64 (I): N 113.400 113.400 118.510 -5.110 RESID 64 (I): HA 4.650 4.650 4.402 0.248 RESID 64 (I): C 175.300 175.300 177.150 -1.850 RESID 64 (I): CA 60.100 60.100 61.722 -1.622 RESID 64 (I): CB 42.100 42.100 38.651 3.449 RESID 64 (I): H 7.820 7.820 8.278 -0.458 RESID 65 (G): N 110.700 110.700 109.605 1.095 RESID 65 (G): C 174.300 174.300 175.415 -1.115 RESID 65 (G): CA 45.800 45.800 46.525 -0.725 RESID 65 (G): H 8.570 8.570 8.057 0.513 RESID 66 (S): N 113.800 113.800 121.051 -7.251 RESID 66 (S): HA 4.730 4.730 4.694 0.036 RESID 66 (S): C 175.500 175.500 175.339 0.161 RESID 66 (S): CA 56.800 56.800 57.589 -0.789 RESID 66 (S): CB 64.500 64.500 62.766 1.734 RESID 66 (S): H 7.680 7.680 7.980 -0.300 RESID 67 (V): N 127.000 127.000 126.292 0.708 RESID 67 (V): HA 3.820 3.820 3.747 0.073 RESID 67 (V): C 176.700 176.700 177.387 -0.687 RESID 67 (V): CA 66.600 66.600 66.414 0.186 RESID 67 (V): CB 31.700 31.700 31.668 0.032 RESID 67 (V): H 9.150 9.150 7.885 1.265 RESID 68 (D): N 118.800 118.800 118.240 0.560 RESID 68 (D): HA 4.450 4.450 4.393 0.057 RESID 68 (D): C 178.700 178.700 178.217 0.483 RESID 68 (D): CA 57.300 57.300 58.056 -0.756 RESID 68 (D): CB 40.700 40.700 40.343 0.357 RESID 68 (D): H 8.320 8.320 8.658 -0.338 RESID 69 (T): N 114.500 114.500 115.349 -0.849 RESID 69 (T): HA 3.910 3.910 3.980 -0.070 RESID 69 (T): C 175.500 175.500 176.496 -0.996 RESID 69 (T): CA 65.600 65.600 65.982 -0.382 RESID 69 (T): CB 68.900 68.900 68.258 0.642 RESID 69 (T): H 7.710 7.710 8.040 -0.330 RESID 70 (F): N 122.800 122.800 122.276 0.524 RESID 70 (F): HA 4.320 4.320 3.706 0.614 RESID 70 (F): C 176.000 176.000 176.813 -0.813 RESID 70 (F): CA 60.500 60.500 61.289 -0.790 RESID 70 (F): CB 39.100 39.100 38.838 0.262 RESID 70 (F): H 7.680 7.680 8.042 -0.362 RESID 71 (E): N 118.400 118.400 119.218 -0.818 RESID 71 (E): HA 3.370 3.370 3.683 -0.313 RESID 71 (E): C 179.900 179.900 178.961 0.939 RESID 71 (E): CA 60.200 60.200 59.477 0.723 RESID 71 (E): CB 29.200 29.200 29.494 -0.294 RESID 71 (E): H 8.660 8.660 7.997 0.663 RESID 72 (R): N 119.500 119.500 118.133 1.367 RESID 72 (R): HA 4.160 4.160 3.976 0.184 RESID 72 (R): C 179.200 179.200 178.877 0.323 RESID 72 (R): CA 59.100 59.100 58.633 0.467 RESID 72 (R): CB 30.100 30.100 29.483 0.617 RESID 72 (R): H 7.960 7.960 8.410 -0.450 RESID 73 (N): N 119.900 119.900 118.373 1.527 RESID 73 (N): HA 4.510 4.510 4.496 0.014 RESID 73 (N): C 178.100 178.100 177.464 0.636 RESID 73 (N): CA 55.500 55.500 55.762 -0.262 RESID 73 (N): CB 37.400 37.400 37.968 -0.568 RESID 73 (N): H 8.610 8.610 7.918 0.692 RESID 74 (L): N 121.900 121.900 122.194 -0.294 RESID 74 (L): HA 4.250 4.250 4.287 -0.037 RESID 74 (L): C 179.100 179.100 178.637 0.463 RESID 74 (L): CA 58.300 58.300 58.457 -0.157 RESID 74 (L): CB 41.800 41.800 41.649 0.151 RESID 74 (L): H 8.720 8.720 8.110 0.610 RESID 75 (E): N 120.700 120.700 117.781 2.919 RESID 75 (E): HA 4.110 4.110 3.975 0.135 RESID 75 (E): C 178.900 178.900 179.478 -0.578 RESID 75 (E): CA 59.900 59.900 59.364 0.536 RESID 75 (E): CB 29.300 29.300 29.032 0.268 RESID 75 (E): H 8.070 8.070 8.519 -0.449 RESID 76 (T): N 115.700 115.700 117.516 -1.816 RESID 76 (T): HA 4.000 4.000 4.011 -0.011 RESID 76 (T): C 176.600 176.600 176.830 -0.230 RESID 76 (T): CA 66.500 66.500 66.165 0.335 RESID 76 (T): CB 69.000 69.000 68.928 0.072 RESID 76 (T): H 8.400 8.400 7.560 0.840 RESID 77 (L): N 122.200 122.200 122.959 -0.759 RESID 77 (L): HA 4.260 4.260 4.365 -0.105 RESID 77 (L): C 179.200 179.200 178.595 0.605 RESID 77 (L): CA 57.300 57.300 57.933 -0.633 RESID 77 (L): CB 41.900 41.900 41.721 0.179 RESID 77 (L): H 8.330 8.330 8.494 -0.164 RESID 78 (Q): N 115.700 115.700 117.370 -1.670 RESID 78 (Q): HA 3.880 3.880 3.912 -0.032 RESID 78 (Q): C 177.600 177.600 178.586 -0.986 RESID 78 (Q): CA 61.300 61.300 59.181 2.119 RESID 78 (Q): CB 29.400 29.400 28.517 0.882 RESID 78 (Q): H 8.200 8.200 8.129 0.071 RESID 79 (Q): N 118.400 118.400 118.861 -0.461 RESID 79 (Q): HA 4.140 4.140 4.295 -0.155 RESID 79 (Q): C 180.000 180.000 178.814 1.186 RESID 79 (Q): CA 59.200 59.200 58.657 0.543 RESID 79 (Q): CB 28.200 28.200 28.799 -0.599 RESID 79 (Q): H 7.980 7.980 7.695 0.285 RESID 80 (E): N 121.700 121.700 119.836 1.864 RESID 80 (E): HA 4.050 4.050 4.095 -0.045 RESID 80 (E): C 178.800 178.800 178.613 0.187 RESID 80 (E): CA 59.300 59.300 58.678 0.622 RESID 80 (E): CB 29.600 29.600 29.617 -0.017 RESID 80 (E): H 8.400 8.400 7.942 0.458 RESID 81 (L): N 117.200 117.200 117.844 -0.644 RESID 81 (L): HA 4.300 4.300 4.240 0.060 RESID 81 (L): C 177.400 177.400 178.078 -0.678 RESID 81 (L): CA 55.100 55.100 55.804 -0.705 RESID 81 (L): CB 42.800 42.800 42.438 0.362 RESID 81 (L): H 8.120 8.120 8.163 -0.043 RESID 82 (G): N 108.900 108.900 106.296 2.604 RESID 82 (G): C 174.600 174.600 174.697 -0.097 RESID 82 (G): CA 46.300 46.300 45.180 1.120 RESID 82 (G): H 7.840 7.840 7.540 0.300 RESID 83 (I): N 121.900 121.900 123.432 -1.532 RESID 83 (I): HA 4.000 4.000 3.935 0.065 RESID 83 (I): C 175.300 175.300 175.028 0.272 RESID 83 (I): CA 61.500 61.500 62.504 -1.004 RESID 83 (I): CB 37.800 37.800 37.517 0.283 RESID 83 (I): H 8.250 8.250 8.022 0.228 RESID 84 (E): N 126.600 126.600 127.061 -0.461 RESID 84 (E): HA 4.500 4.500 4.690 -0.190 RESID 84 (E): C 177.400 177.400 177.270 0.130 RESID 84 (E): CA 55.300 55.300 54.533 0.767 RESID 84 (E): CB 32.600 32.600 33.286 -0.686 RESID 84 (E): H 8.760 8.760 8.406 0.354 RESID 85 (G): N 109.400 109.400 113.547 -4.147 RESID 85 (G): C 176.600 176.600 176.052 0.548 RESID 85 (G): CA 47.400 47.400 46.751 0.649 RESID 85 (G): H 8.870 8.870 8.792 0.078 RESID 86 (E): N 123.900 123.900 123.568 0.332 RESID 86 (E): HA 4.250 4.250 4.109 0.141 RESID 86 (E): C 176.200 176.200 177.320 -1.120 RESID 86 (E): CA 57.800 57.800 58.095 -0.295 RESID 86 (E): CB 29.100 29.100 29.232 -0.132 RESID 86 (E): H 9.240 9.240 8.818 0.422 RESID 87 (N): N 115.900 115.900 116.575 -0.675 RESID 87 (N): HA 4.830 4.830 4.621 0.209 RESID 87 (N): C 174.600 174.600 175.364 -0.764 RESID 87 (N): CA 53.200 53.200 53.820 -0.620 RESID 87 (N): CB 39.400 39.400 39.450 -0.050 RESID 87 (N): H 8.050 8.050 7.705 0.345 RESID 88 (R): N 119.300 119.300 119.102 0.198 RESID 88 (R): HA 4.050 4.050 4.325 -0.275 RESID 88 (R): C 176.600 176.600 176.265 0.335 RESID 88 (R): CA 56.600 56.600 56.447 0.153 RESID 88 (R): CB 30.600 30.600 30.698 -0.098 RESID 88 (R): H 7.230 7.230 7.377 -0.147 RESID 89 (V): N 124.700 124.700 125.685 -0.985 RESID 89 (V): HA 4.290 4.290 4.192 0.098 RESID 89 (V): CA 60.000 60.000 60.991 -0.991 RESID 89 (V): CB 33.100 33.100 31.660 1.440 RESID 89 (V): H 8.780 8.780 8.269 0.511 RESID 90 (P): HA 4.510 4.510 4.478 0.032 RESID 90 (P): C 175.100 175.100 175.479 -0.379 RESID 90 (P): CA 63.100 63.100 63.210 -0.110 RESID 90 (P): CB 32.600 32.600 32.354 0.246 RESID 91 (V): N 121.600 121.600 123.928 -2.328 RESID 91 (V): HA 4.810 4.810 4.722 0.088 RESID 91 (V): C 176.100 176.100 176.133 -0.033 RESID 91 (V): CA 61.300 61.300 62.050 -0.750 RESID 91 (V): CB 34.200 34.200 32.644 1.556 RESID 91 (V): H 8.030 8.030 8.383 -0.353 RESID 92 (V): N 124.800 124.800 129.393 -4.593 RESID 92 (V): HA 4.540 4.540 4.284 0.256 RESID 92 (V): C 173.600 173.600 174.955 -1.355 RESID 92 (V): CA 59.700 59.700 61.134 -1.434 RESID 92 (V): CB 34.900 34.900 32.255 2.645 RESID 92 (V): H 8.640 8.640 8.505 0.135 RESID 93 (Y): N 124.700 124.700 127.950 -3.250 RESID 93 (Y): HA 4.930 4.930 4.506 0.424 RESID 93 (Y): C 175.700 175.700 176.109 -0.409 RESID 93 (Y): CA 57.400 57.400 59.006 -1.606 RESID 93 (Y): CB 38.500 38.500 37.198 1.302 RESID 93 (Y): H 8.800 8.800 8.638 0.162 RESID 94 (I): N 123.100 123.100 126.090 -2.990 RESID 94 (I): HA 4.510 4.510 4.250 0.260 RESID 94 (I): C 173.700 173.700 174.762 -1.062 RESID 94 (I): CA 59.200 59.200 60.697 -1.497 RESID 94 (I): CB 41.500 41.500 39.599 1.901 RESID 94 (I): H 9.000 9.000 7.937 1.063 RESID 95 (A): N 128.000 128.000 130.665 -2.665 RESID 95 (A): HA 4.990 4.990 4.593 0.397 RESID 95 (A): C 177.000 177.000 176.034 0.966 RESID 95 (A): CA 50.500 50.500 51.051 -0.551 RESID 95 (A): CB 20.400 20.400 19.765 0.635 RESID 95 (A): H 8.450 8.450 8.619 -0.169 RESID 96 (E): N 122.200 122.200 124.281 -2.081 RESID 96 (E): HA 4.520 4.520 4.556 -0.036 RESID 96 (E): C 176.000 176.000 175.395 0.605 RESID 96 (E): CA 55.500 55.500 55.832 -0.332 RESID 96 (E): CB 32.800 32.800 32.142 0.658 RESID 96 (E): H 8.850 8.850 8.619 0.231 RESID 97 (S): N 118.600 118.600 121.000 -2.400 RESID 97 (S): HA 4.430 4.430 4.396 0.034 RESID 97 (S): C 174.200 174.200 173.921 0.279 RESID 97 (S): CA 58.500 58.500 58.475 0.025 RESID 97 (S): CB 63.800 63.800 63.892 -0.093 RESID 97 (S): H 8.650 8.650 8.612 0.038 RESID 98 (D): N 123.200 123.200 123.433 -0.233 RESID 98 (D): HA 4.670 4.670 4.512 0.158 RESID 98 (D): C 175.500 175.500 176.127 -0.627 RESID 98 (D): CA 54.400 54.400 54.660 -0.260 RESID 98 (D): CB 41.400 41.400 39.898 1.502 RESID 98 (D): H 8.500 8.500 8.681 -0.181 N HA C CA CB H RESID 10 (H): ----- -0.221 0.934 0.247 0.786 ----- RESID 11 (M): -2.627 -0.369 1.121 -0.387 -1.821 -0.226 RESID 12 (K): -0.430 -0.166 0.508 0.487 1.175 -0.028 RESID 13 (R): -3.435 0.007 1.061 -0.586 1.384 -0.193 RESID 14 (S): 3.565 0.436 -1.036 -1.012 2.175 -0.201 RESID 15 (G): 0.505 ----- -1.047 -0.298 ----- 0.450 RESID 16 (R): -1.189 -0.033 -1.461 1.341 1.318 0.276 RESID 17 (E): 2.091 -1.168 0.575 -0.215 0.266 -0.287 RESID 18 (I): -0.521 0.394 -0.573 0.068 1.502 0.471 RESID 19 (T): -1.856 0.098 -0.011 0.076 0.120 -0.026 RESID 20 (W): -1.876 0.113 -0.442 -0.445 -0.328 0.417 RESID 21 (K): -2.151 -0.106 0.054 -0.067 0.274 0.175 RESID 22 (D): -0.280 0.079 0.266 -0.619 0.821 0.081 RESID 23 (F): -0.728 0.121 0.359 -0.045 -1.325 0.815 RESID 24 (V): 2.493 -0.251 0.572 0.450 1.515 0.464 RESID 25 (N): 0.803 -0.067 0.250 0.448 0.302 0.662 RESID 26 (N): -3.042 0.078 -0.884 -0.826 -0.371 0.758 RESID 27 (Y): -3.679 0.129 -0.292 -0.298 0.439 -0.477 RESID 28 (L): 1.446 0.041 0.879 0.789 -0.073 0.352 RESID 29 (S): -4.808 -0.033 -1.682 -0.606 0.210 -0.204 RESID 30 (K): -2.171 0.035 1.014 -0.608 0.190 -0.559 RESID 31 (G): -1.434 ----- 0.315 1.184 ----- -0.008 RESID 32 (V): -3.608 0.365 -0.605 -1.855 -0.200 -0.534 RESID 33 (V): 3.389 -0.007 -0.684 1.683 -0.442 0.774 RESID 34 (D): 2.486 0.133 -0.229 -0.927 0.669 0.318 RESID 35 (R): -1.961 -0.217 -0.997 0.569 -0.168 -0.294 RESID 36 (L): -3.540 0.019 -0.769 -0.738 0.127 -0.568 RESID 37 (E): -4.580 0.255 -1.143 -1.410 1.078 -0.240 RESID 38 (V): -1.789 0.127 0.432 -0.324 0.521 0.921 RESID 39 (V): 2.813 -0.055 -0.620 0.872 0.342 1.030 RESID 40 (N): -0.354 0.187 -1.559 -0.566 -0.144 -0.225 RESID 41 (K): -1.053 -0.600 -0.560 0.017 -0.520 0.855 RESID 42 (R): -1.657 0.377 -0.949 -0.226 1.953 0.438 RESID 43 (F): 3.813 -0.014 -1.761 0.098 -0.762 0.149 RESID 44 (V): 2.246 0.286 -0.071 -0.788 -0.693 0.384 RESID 45 (R): -3.634 0.462 0.331 0.453 3.166 0.603 RESID 46 (V): -3.245 0.078 -0.170 -0.272 1.657 0.478 RESID 47 (T): -2.993 -0.113 1.209 -0.153 -0.431 -0.164 RESID 48 (F): 0.759 0.574 -0.676 0.362 0.065 -0.215 RESID 49 (T): 4.775 -0.511 ----- 1.440 0.554 0.227 RESID 50 (P): ----- -0.289 -0.442 -0.321 -0.080 ----- RESID 51 (G): 4.825 ----- -0.441 -0.915 ----- 0.365 RESID 52 (K): -1.610 0.169 -1.583 -2.083 -0.667 0.376 RESID 53 (T): -0.705 -0.326 ----- 0.502 0.283 -0.131 RESID 54 (P): ----- -0.103 -0.397 1.052 -0.052 ----- RESID 55 (V): 5.233 0.064 -0.123 -1.499 1.070 -0.001 RESID 56 (D): 3.797 -0.389 -0.373 -0.192 -1.860 0.054 RESID 57 (G): -2.163 ----- 0.472 -0.697 ----- -0.272 RESID 58 (Q): -0.732 0.234 1.558 1.747 1.253 0.604 RESID 59 (Y): -4.797 0.254 1.933 -3.363 1.195 -0.111 RESID 60 (V): -2.389 -0.053 -0.859 0.669 -0.970 -0.331 RESID 61 (W): 2.614 0.599 -0.903 -0.837 0.582 -0.136 RESID 62 (F): -2.582 0.137 1.260 -1.643 0.422 0.542 RESID 63 (N): 0.256 0.096 0.342 1.377 1.333 0.632 RESID 64 (I): -5.110 0.248 -1.850 -1.622 3.449 -0.458 RESID 65 (G): 1.095 ----- -1.115 -0.725 ----- 0.513 RESID 66 (S): -7.251 0.036 0.161 -0.789 1.734 -0.300 RESID 67 (V): 0.708 0.073 -0.687 0.186 0.032 1.265 RESID 68 (D): 0.560 0.057 0.483 -0.756 0.357 -0.338 RESID 69 (T): -0.849 -0.070 -0.996 -0.382 0.642 -0.330 RESID 70 (F): 0.524 0.614 -0.813 -0.790 0.262 -0.362 RESID 71 (E): -0.818 -0.313 0.939 0.723 -0.294 0.663 RESID 72 (R): 1.367 0.184 0.323 0.467 0.617 -0.450 RESID 73 (N): 1.527 0.014 0.636 -0.262 -0.568 0.692 RESID 74 (L): -0.294 -0.037 0.463 -0.157 0.151 0.610 RESID 75 (E): 2.919 0.135 -0.578 0.536 0.268 -0.449 RESID 76 (T): -1.816 -0.011 -0.230 0.335 0.072 0.840 RESID 77 (L): -0.759 -0.105 0.605 -0.633 0.179 -0.164 RESID 78 (Q): -1.670 -0.032 -0.986 2.119 0.882 0.071 RESID 79 (Q): -0.461 -0.155 1.186 0.543 -0.599 0.285 RESID 80 (E): 1.864 -0.045 0.187 0.622 -0.017 0.458 RESID 81 (L): -0.644 0.060 -0.678 -0.705 0.362 -0.043 RESID 82 (G): 2.604 ----- -0.097 1.120 ----- 0.300 RESID 83 (I): -1.532 0.065 0.272 -1.004 0.283 0.228 RESID 84 (E): -0.461 -0.190 0.130 0.767 -0.686 0.354 RESID 85 (G): -4.147 ----- 0.548 0.649 ----- 0.078 RESID 86 (E): 0.332 0.141 -1.120 -0.295 -0.132 0.422 RESID 87 (N): -0.675 0.209 -0.764 -0.620 -0.050 0.345 RESID 88 (R): 0.198 -0.275 0.335 0.153 -0.098 -0.147 RESID 89 (V): -0.985 0.098 ----- -0.991 1.440 0.511 RESID 90 (P): ----- 0.032 -0.379 -0.110 0.246 ----- RESID 91 (V): -2.328 0.088 -0.033 -0.750 1.556 -0.353 RESID 92 (V): -4.593 0.256 -1.355 -1.434 2.645 0.135 RESID 93 (Y): -3.250 0.424 -0.409 -1.606 1.302 0.162 RESID 94 (I): -2.990 0.260 -1.062 -1.497 1.901 1.063 RESID 95 (A): -2.665 0.397 0.966 -0.551 0.635 -0.169 RESID 96 (E): -2.081 -0.036 0.605 -0.332 0.658 0.231 RESID 97 (S): -2.400 0.034 0.279 0.025 -0.093 0.038 RESID 98 (D): -0.233 0.158 -0.627 -0.260 1.502 -0.181 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 85 Average Difference: 0.706 +/- 2.538 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 82 Average Difference: -0.039 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 86 Average Difference: 0.158 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 90 Average Difference: 0.200 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 82 Average Difference: -0.445 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 85 Average Difference: -0.162 +/- 0.431 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 45.063 -1.563 RESID 10 (H): HA 4.590 4.590 4.762 -0.172 RESID 10 (H): C 175.500 175.500 174.530 0.970 RESID 10 (H): CA 56.500 56.500 54.769 1.731 RESID 10 (H): CB 30.200 30.200 30.869 -0.669 RESID 11 (M): N 120.900 120.900 121.680 -0.780 RESID 11 (M): HA 4.290 4.290 4.392 -0.102 RESID 11 (M): C 176.300 176.300 175.701 0.599 RESID 11 (M): CA 55.900 55.900 56.720 -0.820 RESID 11 (M): CB 32.700 32.700 33.105 -0.405 RESID 11 (M): H 8.210 8.210 8.344 -0.134 RESID 12 (K): N 122.100 122.100 126.238 -4.138 RESID 12 (K): HA 4.130 4.130 4.473 -0.343 RESID 12 (K): C 176.700 176.700 175.001 1.699 RESID 12 (K): CA 56.800 56.800 56.105 0.695 RESID 12 (K): CB 32.800 32.800 32.927 -0.127 RESID 12 (K): H 8.300 8.300 8.513 -0.213 RESID 13 (R): N 121.500 121.500 119.196 2.304 RESID 13 (R): HA 4.270 4.270 4.087 0.183 RESID 13 (R): C 176.200 176.200 175.281 0.919 RESID 13 (R): CA 56.200 56.200 56.489 -0.289 RESID 13 (R): CB 30.800 30.800 28.604 2.196 RESID 13 (R): H 8.160 8.160 8.200 -0.040 RESID 14 (S): N 116.700 116.700 117.276 -0.576 RESID 14 (S): HA 4.530 4.530 4.545 -0.015 RESID 14 (S): C 173.600 173.600 174.461 -0.861 RESID 14 (S): CA 58.300 58.300 58.791 -0.491 RESID 14 (S): CB 64.100 64.100 64.219 -0.118 RESID 14 (S): H 8.160 8.160 8.419 -0.259 RESID 15 (G): N 109.300 109.300 111.714 -2.414 RESID 15 (G): C 173.000 173.000 172.890 0.110 RESID 15 (G): CA 44.700 44.700 44.651 0.049 RESID 15 (G): H 8.100 8.100 8.541 -0.441 RESID 16 (R): N 122.300 122.300 122.440 -0.140 RESID 16 (R): HA 4.530 4.530 4.677 -0.147 RESID 16 (R): C 173.200 173.200 174.227 -1.027 RESID 16 (R): CA 55.300 55.300 55.242 0.058 RESID 16 (R): CB 32.900 32.900 34.106 -1.206 RESID 16 (R): H 8.460 8.460 8.625 -0.165 RESID 17 (E): N 126.800 126.800 126.417 0.383 RESID 17 (E): HA 3.220 3.220 3.973 -0.753 RESID 17 (E): C 177.000 177.000 175.937 1.063 RESID 17 (E): CA 55.000 55.000 55.460 -0.460 RESID 17 (E): CB 30.100 30.100 30.243 -0.143 RESID 17 (E): H 8.190 8.190 8.412 -0.222 RESID 18 (I): N 122.600 122.600 119.849 2.751 RESID 18 (I): HA 4.960 4.960 4.665 0.295 RESID 18 (I): C 174.600 174.600 174.401 0.199 RESID 18 (I): CA 59.200 59.200 58.772 0.428 RESID 18 (I): CB 41.900 41.900 41.992 -0.092 RESID 18 (I): H 8.870 8.870 8.548 0.322 RESID 19 (T): N 108.700 108.700 110.421 -1.721 RESID 19 (T): HA 4.760 4.760 4.767 -0.007 RESID 19 (T): C 175.400 175.400 175.286 0.114 RESID 19 (T): CA 59.800 59.800 59.691 0.109 RESID 19 (T): CB 72.100 72.100 72.154 -0.054 RESID 19 (T): H 8.140 8.140 8.358 -0.218 RESID 20 (W): N 121.900 121.900 123.870 -1.970 RESID 20 (W): HA 3.900 3.900 3.760 0.140 RESID 20 (W): C 176.600 176.600 177.004 -0.404 RESID 20 (W): CA 60.000 60.000 60.673 -0.673 RESID 20 (W): CB 29.300 29.300 29.652 -0.352 RESID 20 (W): H 9.060 9.060 8.752 0.308 RESID 21 (K): N 116.900 116.900 119.014 -2.114 RESID 21 (K): HA 3.660 3.660 3.800 -0.140 RESID 21 (K): C 178.200 178.200 178.091 0.109 RESID 21 (K): CA 59.700 59.700 59.621 0.079 RESID 21 (K): CB 32.200 32.200 32.044 0.156 RESID 21 (K): H 8.320 8.320 8.292 0.028 RESID 22 (D): N 119.000 119.000 119.445 -0.445 RESID 22 (D): HA 4.270 4.270 4.354 -0.084 RESID 22 (D): C 178.500 178.500 178.643 -0.143 RESID 22 (D): CA 57.000 57.000 57.525 -0.525 RESID 22 (D): CB 41.300 41.300 40.698 0.602 RESID 22 (D): H 7.670 7.670 7.721 -0.051 RESID 23 (F): N 120.000 120.000 121.531 -1.531 RESID 23 (F): HA 4.250 4.250 4.282 -0.032 RESID 23 (F): C 177.500 177.500 177.082 0.418 RESID 23 (F): CA 60.800 60.800 60.933 -0.133 RESID 23 (F): CB 37.600 37.600 38.745 -1.145 RESID 23 (F): H 8.430 8.430 7.949 0.481 RESID 24 (V): N 120.700 120.700 118.450 2.250 RESID 24 (V): HA 2.730 2.730 2.887 -0.157 RESID 24 (V): C 178.200 178.200 177.931 0.269 RESID 24 (V): CA 66.900 66.900 66.424 0.476 RESID 24 (V): CB 32.100 32.100 30.523 1.577 RESID 24 (V): H 8.250 8.250 7.967 0.283 RESID 25 (N): N 116.700 116.700 118.466 -1.766 RESID 25 (N): HA 4.200 4.200 4.399 -0.199 RESID 25 (N): C 176.200 176.200 177.363 -1.163 RESID 25 (N): CA 56.000 56.000 55.631 0.369 RESID 25 (N): CB 38.700 38.700 38.147 0.553 RESID 25 (N): H 8.260 8.260 7.741 0.519 RESID 26 (N): N 112.300 112.300 116.392 -4.092 RESID 26 (N): HA 4.600 4.600 4.560 0.040 RESID 26 (N): C 174.500 174.500 175.185 -0.685 RESID 26 (N): CA 53.600 53.600 54.809 -1.208 RESID 26 (N): CB 38.800 38.800 38.986 -0.186 RESID 26 (N): H 8.490 8.490 8.014 0.476 RESID 27 (Y): N 113.700 113.700 118.152 -4.452 RESID 27 (Y): HA 4.830 4.830 4.566 0.264 RESID 27 (Y): C 176.500 176.500 177.132 -0.632 RESID 27 (Y): CA 58.200 58.200 60.149 -1.949 RESID 27 (Y): CB 39.300 39.300 39.109 0.191 RESID 27 (Y): H 7.000 7.000 7.400 -0.400 RESID 28 (L): N 122.700 122.700 121.468 1.232 RESID 28 (L): HA 3.830 3.830 3.828 0.002 RESID 28 (L): C 179.700 179.700 178.853 0.847 RESID 28 (L): CA 58.300 58.300 57.700 0.599 RESID 28 (L): CB 41.400 41.400 41.246 0.154 RESID 28 (L): H 8.180 8.180 8.165 0.015 RESID 29 (S): N 109.300 109.300 115.016 -5.716 RESID 29 (S): HA 4.120 4.120 4.231 -0.111 RESID 29 (S): C 174.000 174.000 175.269 -1.269 RESID 29 (S): CA 60.300 60.300 60.868 -0.568 RESID 29 (S): CB 63.100 63.100 62.803 0.297 RESID 29 (S): H 7.940 7.940 8.147 -0.207 RESID 30 (K): N 117.200 117.200 119.461 -2.261 RESID 30 (K): HA 4.460 4.460 4.433 0.027 RESID 30 (K): C 177.200 177.200 176.488 0.712 RESID 30 (K): CA 54.800 54.800 55.856 -1.056 RESID 30 (K): CB 33.000 33.000 32.803 0.197 RESID 30 (K): H 6.680 6.680 7.286 -0.606 RESID 31 (G): N 107.100 107.100 107.651 -0.551 RESID 31 (G): C 175.700 175.700 175.502 0.198 RESID 31 (G): CA 47.400 47.400 46.142 1.258 RESID 31 (G): H 7.660 7.660 7.817 -0.157 RESID 32 (V): N 107.300 107.300 113.807 -6.507 RESID 32 (V): HA 4.630 4.630 4.519 0.112 RESID 32 (V): C 174.800 174.800 175.271 -0.471 RESID 32 (V): CA 60.800 60.800 61.920 -1.120 RESID 32 (V): CB 32.100 32.100 32.520 -0.420 RESID 32 (V): H 6.910 6.910 7.595 -0.685 RESID 33 (V): N 122.000 122.000 120.379 1.621 RESID 33 (V): HA 4.000 4.000 4.597 -0.597 RESID 33 (V): C 174.500 174.500 175.753 -1.253 RESID 33 (V): CA 63.300 63.300 61.522 1.778 RESID 33 (V): CB 32.100 32.100 32.035 0.065 RESID 33 (V): H 8.180 8.180 7.516 0.664 RESID 34 (D): N 128.200 128.200 126.742 1.458 RESID 34 (D): HA 4.760 4.760 4.611 0.149 RESID 34 (D): C 175.400 175.400 175.506 -0.106 RESID 34 (D): CA 55.300 55.300 56.242 -0.942 RESID 34 (D): CB 43.600 43.600 43.102 0.497 RESID 34 (D): H 9.150 9.150 8.881 0.269 RESID 35 (R): N 112.200 112.200 114.140 -1.940 RESID 35 (R): HA 4.620 4.620 4.721 -0.101 RESID 35 (R): C 172.900 172.900 173.763 -0.863 RESID 35 (R): CA 55.300 55.300 54.822 0.478 RESID 35 (R): CB 33.100 33.100 33.378 -0.278 RESID 35 (R): H 7.440 7.440 7.340 0.100 RESID 36 (L): N 120.400 120.400 122.539 -2.139 RESID 36 (L): HA 5.020 5.020 5.135 -0.115 RESID 36 (L): C 174.800 174.800 175.879 -1.079 RESID 36 (L): CA 53.000 53.000 53.554 -0.554 RESID 36 (L): CB 43.900 43.900 43.585 0.315 RESID 36 (L): H 8.410 8.410 8.784 -0.374 RESID 37 (E): N 120.800 120.800 125.050 -4.250 RESID 37 (E): HA 4.930 4.930 4.581 0.349 RESID 37 (E): C 174.400 174.400 175.919 -1.519 RESID 37 (E): CA 53.300 53.300 55.254 -1.954 RESID 37 (E): CB 31.700 31.700 29.848 1.852 RESID 37 (E): H 8.470 8.470 8.580 -0.110 RESID 38 (V): N 125.600 125.600 127.598 -1.998 RESID 38 (V): HA 4.010 4.010 3.958 0.052 RESID 38 (V): C 175.500 175.500 175.096 0.404 RESID 38 (V): CA 61.400 61.400 61.527 -0.127 RESID 38 (V): CB 30.800 30.800 31.297 -0.496 RESID 38 (V): H 9.130 9.130 8.139 0.991 RESID 39 (V): N 131.700 131.700 127.750 3.950 RESID 39 (V): HA 4.180 4.180 3.987 0.193 RESID 39 (V): C 175.600 175.600 176.196 -0.596 RESID 39 (V): CA 61.700 61.700 61.380 0.320 RESID 39 (V): CB 30.800 30.800 30.660 0.140 RESID 39 (V): H 9.040 9.040 7.455 1.585 RESID 40 (N): N 125.000 125.000 124.243 0.757 RESID 40 (N): HA 4.460 4.460 4.173 0.287 RESID 40 (N): C 173.300 173.300 174.868 -1.568 RESID 40 (N): CA 54.100 54.100 54.836 -0.736 RESID 40 (N): CB 37.000 37.000 38.345 -1.345 RESID 40 (N): H 9.060 9.060 9.036 0.024 RESID 41 (K): N 109.900 109.900 113.353 -3.453 RESID 41 (K): HA 3.240 3.240 3.875 -0.635 RESID 41 (K): C 175.000 175.000 175.528 -0.528 RESID 41 (K): CA 58.300 58.300 58.173 0.127 RESID 41 (K): CB 30.600 30.600 31.009 -0.409 RESID 41 (K): H 9.250 9.250 7.989 1.261 RESID 42 (R): N 115.800 115.800 117.480 -1.680 RESID 42 (R): HA 4.710 4.710 4.389 0.321 RESID 42 (R): C 174.900 174.900 175.248 -0.348 RESID 42 (R): CA 57.200 57.200 58.111 -0.911 RESID 42 (R): CB 34.200 34.200 33.108 1.092 RESID 42 (R): H 8.110 8.110 7.541 0.569 RESID 43 (F): N 115.100 115.100 113.270 1.830 RESID 43 (F): HA 5.160 5.160 5.154 0.006 RESID 43 (F): C 171.200 171.200 172.670 -1.470 RESID 43 (F): CA 55.700 55.700 55.944 -0.244 RESID 43 (F): CB 41.100 41.100 41.636 -0.536 RESID 43 (F): H 7.610 7.610 7.535 0.075 RESID 44 (V): N 121.200 121.200 119.033 2.167 RESID 44 (V): HA 4.590 4.590 3.826 0.764 RESID 44 (V): C 174.600 174.600 174.087 0.513 RESID 44 (V): CA 59.800 59.800 60.504 -0.704 RESID 44 (V): CB 32.900 32.900 33.172 -0.272 RESID 44 (V): H 9.030 9.030 8.529 0.501 RESID 45 (R): N 125.000 125.000 128.087 -3.087 RESID 45 (R): HA 4.960 4.960 4.666 0.294 RESID 45 (R): C 175.400 175.400 175.064 0.336 RESID 45 (R): CA 55.000 55.000 54.599 0.401 RESID 45 (R): CB 33.200 33.200 32.299 0.901 RESID 45 (R): H 9.320 9.320 8.327 0.993 RESID 46 (V): N 127.200 127.200 129.555 -2.355 RESID 46 (V): HA 4.110 4.110 4.065 0.045 RESID 46 (V): C 174.700 174.700 175.057 -0.357 RESID 46 (V): CA 62.200 62.200 62.432 -0.232 RESID 46 (V): CB 33.100 33.100 31.375 1.725 RESID 46 (V): H 8.770 8.770 8.717 0.053 RESID 47 (T): N 120.800 120.800 124.202 -3.402 RESID 47 (T): HA 4.700 4.700 4.666 0.034 RESID 47 (T): C 174.500 174.500 173.955 0.545 RESID 47 (T): CA 61.300 61.300 62.015 -0.715 RESID 47 (T): CB 69.800 69.800 70.055 -0.255 RESID 47 (T): H 8.110 8.110 8.309 -0.199 RESID 48 (F): N 125.700 125.700 124.782 0.918 RESID 48 (F): HA 5.350 5.350 5.357 -0.007 RESID 48 (F): C 176.000 176.000 177.260 -1.260 RESID 48 (F): CA 57.300 57.300 57.333 -0.033 RESID 48 (F): CB 41.400 41.400 40.501 0.899 RESID 48 (F): H 9.000 9.000 9.152 -0.152 RESID 49 (T): N 118.900 118.900 116.241 2.659 RESID 49 (T): HA 4.330 4.330 4.555 -0.225 RESID 49 (T): CA 61.200 61.200 60.336 0.864 RESID 49 (T): CB 69.400 69.400 68.772 0.628 RESID 49 (T): H 8.620 8.620 8.790 -0.170 RESID 50 (P): HA 4.360 4.360 4.012 0.348 RESID 50 (P): C 177.700 177.700 176.826 0.874 RESID 50 (P): CA 64.500 64.500 63.912 0.588 RESID 50 (P): CB 31.800 31.800 30.211 1.589 RESID 51 (G): N 111.300 111.300 113.320 -2.020 RESID 51 (G): C 175.200 175.200 174.953 0.247 RESID 51 (G): CA 45.400 45.400 45.676 -0.276 RESID 51 (G): H 8.880 8.880 8.462 0.418 RESID 52 (K): N 118.900 118.900 121.182 -2.282 RESID 52 (K): HA 4.570 4.570 4.387 0.183 RESID 52 (K): C 175.800 175.800 177.262 -1.462 RESID 52 (K): CA 54.800 54.800 56.274 -1.474 RESID 52 (K): CB 32.600 32.600 32.718 -0.118 RESID 52 (K): H 8.110 8.110 8.055 0.055 RESID 53 (T): N 114.700 114.700 116.296 -1.596 RESID 53 (T): HA 4.180 4.180 4.328 -0.148 RESID 53 (T): CA 60.400 60.400 60.580 -0.180 RESID 53 (T): CB 69.100 69.100 68.294 0.806 RESID 53 (T): H 7.700 7.700 7.765 -0.065 RESID 54 (P): HA 4.410 4.410 4.408 0.002 RESID 54 (P): C 177.500 177.500 178.097 -0.597 RESID 54 (P): CA 63.200 63.200 62.065 1.135 RESID 54 (P): CB 32.300 32.300 32.073 0.227 RESID 55 (V): N 119.300 119.300 117.058 2.242 RESID 55 (V): HA 4.000 4.000 3.762 0.238 RESID 55 (V): C 176.000 176.000 176.504 -0.504 RESID 55 (V): CA 63.300 63.300 64.309 -1.009 RESID 55 (V): CB 32.400 32.400 31.808 0.593 RESID 55 (V): H 8.190 8.190 8.234 -0.044 RESID 56 (D): N 120.300 120.300 120.097 0.203 RESID 56 (D): HA 4.570 4.570 4.451 0.119 RESID 56 (D): C 177.000 177.000 177.125 -0.125 RESID 56 (D): CA 54.300 54.300 55.811 -1.511 RESID 56 (D): CB 40.700 40.700 40.538 0.162 RESID 56 (D): H 8.170 8.170 8.136 0.034 RESID 57 (G): N 108.300 108.300 106.462 1.838 RESID 57 (G): C 173.700 173.700 173.259 0.441 RESID 57 (G): CA 45.800 45.800 45.070 0.730 RESID 57 (G): H 8.110 8.110 7.825 0.285 RESID 58 (Q): N 118.900 118.900 117.529 1.371 RESID 58 (Q): HA 4.500 4.500 4.396 0.104 RESID 58 (Q): C 175.700 175.700 174.357 1.343 RESID 58 (Q): CA 56.200 56.200 55.678 0.522 RESID 58 (Q): CB 30.200 30.200 29.855 0.345 RESID 58 (Q): H 8.070 8.070 7.488 0.582 RESID 59 (Y): N 118.800 118.800 117.585 1.215 RESID 59 (Y): HA 5.130 5.130 5.252 -0.122 RESID 59 (Y): C 177.500 177.500 175.111 2.389 RESID 59 (Y): CA 56.700 56.700 57.150 -0.450 RESID 59 (Y): CB 39.300 39.300 41.980 -2.680 RESID 59 (Y): H 8.110 8.110 8.529 -0.419 RESID 60 (V): N 115.600 115.600 115.748 -0.148 RESID 60 (V): HA 5.500 5.500 5.444 0.056 RESID 60 (V): C 174.700 174.700 175.149 -0.449 RESID 60 (V): CA 60.000 60.000 59.569 0.431 RESID 60 (V): CB 35.000 35.000 35.124 -0.124 RESID 60 (V): H 8.250 8.250 8.456 -0.206 RESID 61 (W): N 120.800 120.800 118.606 2.194 RESID 61 (W): HA 5.920 5.920 5.458 0.462 RESID 61 (W): C 172.700 172.700 173.437 -0.737 RESID 61 (W): CA 55.000 55.000 55.706 -0.706 RESID 61 (W): CB 32.900 32.900 32.644 0.256 RESID 61 (W): H 8.500 8.500 8.626 -0.126 RESID 62 (F): N 112.100 112.100 114.576 -2.476 RESID 62 (F): HA 5.040 5.040 4.879 0.161 RESID 62 (F): C 174.800 174.800 173.687 1.113 RESID 62 (F): CA 55.400 55.400 56.589 -1.189 RESID 62 (F): CB 41.900 41.900 41.623 0.277 RESID 62 (F): H 8.700 8.700 8.595 0.105 RESID 63 (N): N 120.800 120.800 120.745 0.055 RESID 63 (N): HA 5.160 5.160 5.194 -0.034 RESID 63 (N): C 175.800 175.800 175.129 0.671 RESID 63 (N): CA 54.100 54.100 52.977 1.123 RESID 63 (N): CB 40.600 40.600 39.599 1.001 RESID 63 (N): H 9.340 9.340 8.796 0.544 RESID 64 (I): N 113.400 113.400 119.106 -5.706 RESID 64 (I): HA 4.650 4.650 4.692 -0.042 RESID 64 (I): C 175.300 175.300 175.488 -0.188 RESID 64 (I): CA 60.100 60.100 59.946 0.154 RESID 64 (I): CB 42.100 42.100 39.589 2.511 RESID 64 (I): H 7.820 7.820 8.124 -0.304 RESID 65 (G): N 110.700 110.700 112.088 -1.388 RESID 65 (G): C 174.300 174.300 175.003 -0.703 RESID 65 (G): CA 45.800 45.800 46.044 -0.244 RESID 65 (G): H 8.570 8.570 8.776 -0.206 RESID 66 (S): N 113.800 113.800 115.631 -1.831 RESID 66 (S): HA 4.730 4.730 4.744 -0.014 RESID 66 (S): C 175.500 175.500 174.970 0.530 RESID 66 (S): CA 56.800 56.800 56.665 0.135 RESID 66 (S): CB 64.500 64.500 64.567 -0.067 RESID 66 (S): H 7.680 7.680 7.664 0.016 RESID 67 (V): N 127.000 127.000 128.152 -1.152 RESID 67 (V): HA 3.820 3.820 3.901 -0.081 RESID 67 (V): C 176.700 176.700 177.195 -0.495 RESID 67 (V): CA 66.600 66.600 64.756 1.844 RESID 67 (V): CB 31.700 31.700 31.669 0.031 RESID 67 (V): H 9.150 9.150 8.881 0.269 RESID 68 (D): N 118.800 118.800 119.423 -0.623 RESID 68 (D): HA 4.450 4.450 4.316 0.134 RESID 68 (D): C 178.700 178.700 177.790 0.910 RESID 68 (D): CA 57.300 57.300 57.559 -0.260 RESID 68 (D): CB 40.700 40.700 40.817 -0.117 RESID 68 (D): H 8.320 8.320 8.127 0.193 RESID 69 (T): N 114.500 114.500 116.504 -2.004 RESID 69 (T): HA 3.910 3.910 3.982 -0.072 RESID 69 (T): C 175.500 175.500 176.117 -0.617 RESID 69 (T): CA 65.600 65.600 66.907 -1.307 RESID 69 (T): CB 68.900 68.900 68.605 0.296 RESID 69 (T): H 7.710 7.710 7.426 0.284 RESID 70 (F): N 122.800 122.800 121.736 1.064 RESID 70 (F): HA 4.320 4.320 3.790 0.530 RESID 70 (F): C 176.000 176.000 176.827 -0.827 RESID 70 (F): CA 60.500 60.500 61.136 -0.636 RESID 70 (F): CB 39.100 39.100 39.039 0.061 RESID 70 (F): H 7.680 7.680 7.946 -0.266 RESID 71 (E): N 118.400 118.400 118.612 -0.212 RESID 71 (E): HA 3.370 3.370 3.668 -0.298 RESID 71 (E): C 179.900 179.900 179.104 0.796 RESID 71 (E): CA 60.200 60.200 59.652 0.548 RESID 71 (E): CB 29.200 29.200 29.294 -0.094 RESID 71 (E): H 8.660 8.660 8.085 0.575 RESID 72 (R): N 119.500 119.500 117.937 1.563 RESID 72 (R): HA 4.160 4.160 4.291 -0.131 RESID 72 (R): C 179.200 179.200 178.328 0.872 RESID 72 (R): CA 59.100 59.100 58.833 0.267 RESID 72 (R): CB 30.100 30.100 29.839 0.261 RESID 72 (R): H 7.960 7.960 8.243 -0.283 RESID 73 (N): N 119.900 119.900 119.086 0.814 RESID 73 (N): HA 4.510 4.510 4.550 -0.040 RESID 73 (N): C 178.100 178.100 177.931 0.169 RESID 73 (N): CA 55.500 55.500 55.686 -0.186 RESID 73 (N): CB 37.400 37.400 37.966 -0.566 RESID 73 (N): H 8.610 8.610 7.912 0.698 RESID 74 (L): N 121.900 121.900 121.893 0.007 RESID 74 (L): HA 4.250 4.250 4.266 -0.016 RESID 74 (L): C 179.100 179.100 178.138 0.962 RESID 74 (L): CA 58.300 58.300 58.463 -0.163 RESID 74 (L): CB 41.800 41.800 41.713 0.087 RESID 74 (L): H 8.720 8.720 8.227 0.493 RESID 75 (E): N 120.700 120.700 117.252 3.448 RESID 75 (E): HA 4.110 4.110 3.941 0.169 RESID 75 (E): C 178.900 178.900 179.065 -0.165 RESID 75 (E): CA 59.900 59.900 59.352 0.548 RESID 75 (E): CB 29.300 29.300 28.947 0.353 RESID 75 (E): H 8.070 8.070 8.371 -0.301 RESID 76 (T): N 115.700 115.700 117.120 -1.420 RESID 76 (T): HA 4.000 4.000 4.127 -0.127 RESID 76 (T): C 176.600 176.600 176.562 0.038 RESID 76 (T): CA 66.500 66.500 66.210 0.290 RESID 76 (T): CB 69.000 69.000 68.853 0.147 RESID 76 (T): H 8.400 8.400 7.651 0.749 RESID 77 (L): N 122.200 122.200 122.500 -0.300 RESID 77 (L): HA 4.260 4.260 3.974 0.286 RESID 77 (L): C 179.200 179.200 178.666 0.534 RESID 77 (L): CA 57.300 57.300 58.172 -0.872 RESID 77 (L): CB 41.900 41.900 41.780 0.120 RESID 77 (L): H 8.330 8.330 8.264 0.066 RESID 78 (Q): N 115.700 115.700 117.422 -1.722 RESID 78 (Q): HA 3.880 3.880 3.944 -0.064 RESID 78 (Q): C 177.600 177.600 178.712 -1.112 RESID 78 (Q): CA 61.300 61.300 59.135 2.165 RESID 78 (Q): CB 29.400 29.400 28.424 0.976 RESID 78 (Q): H 8.200 8.200 8.238 -0.038 RESID 79 (Q): N 118.400 118.400 117.952 0.448 RESID 79 (Q): HA 4.140 4.140 4.074 0.066 RESID 79 (Q): C 180.000 180.000 178.625 1.375 RESID 79 (Q): CA 59.200 59.200 58.294 0.907 RESID 79 (Q): CB 28.200 28.200 28.240 -0.040 RESID 79 (Q): H 7.980 7.980 7.741 0.239 RESID 80 (E): N 121.700 121.700 119.411 2.289 RESID 80 (E): HA 4.050 4.050 4.118 -0.068 RESID 80 (E): C 178.800 178.800 178.612 0.188 RESID 80 (E): CA 59.300 59.300 58.517 0.784 RESID 80 (E): CB 29.600 29.600 29.257 0.343 RESID 80 (E): H 8.400 8.400 7.935 0.465 RESID 81 (L): N 117.200 117.200 117.806 -0.606 RESID 81 (L): HA 4.300 4.300 4.310 -0.010 RESID 81 (L): C 177.400 177.400 177.503 -0.103 RESID 81 (L): CA 55.100 55.100 55.280 -0.180 RESID 81 (L): CB 42.800 42.800 42.238 0.562 RESID 81 (L): H 8.120 8.120 7.660 0.460 RESID 82 (G): N 108.900 108.900 106.551 2.349 RESID 82 (G): C 174.600 174.600 174.469 0.131 RESID 82 (G): CA 46.300 46.300 45.226 1.074 RESID 82 (G): H 7.840 7.840 7.340 0.500 RESID 83 (I): N 121.900 121.900 123.493 -1.593 RESID 83 (I): HA 4.000 4.000 4.232 -0.232 RESID 83 (I): C 175.300 175.300 174.390 0.910 RESID 83 (I): CA 61.500 61.500 61.549 -0.049 RESID 83 (I): CB 37.800 37.800 38.709 -0.909 RESID 83 (I): H 8.250 8.250 8.009 0.241 RESID 84 (E): N 126.600 126.600 123.548 3.052 RESID 84 (E): HA 4.500 4.500 4.341 0.159 RESID 84 (E): C 177.400 177.400 176.319 1.081 RESID 84 (E): CA 55.300 55.300 55.495 -0.195 RESID 84 (E): CB 32.600 32.600 32.624 -0.024 RESID 84 (E): H 8.760 8.760 8.277 0.483 RESID 85 (G): N 109.400 109.400 111.007 -1.607 RESID 85 (G): C 176.600 176.600 176.125 0.475 RESID 85 (G): CA 47.400 47.400 47.278 0.122 RESID 85 (G): H 8.870 8.870 8.715 0.155 RESID 86 (E): N 123.900 123.900 124.681 -0.781 RESID 86 (E): HA 4.250 4.250 4.194 0.056 RESID 86 (E): C 176.200 176.200 177.490 -1.290 RESID 86 (E): CA 57.800 57.800 58.533 -0.733 RESID 86 (E): CB 29.100 29.100 29.688 -0.588 RESID 86 (E): H 9.240 9.240 8.248 0.992 RESID 87 (N): N 115.900 115.900 115.899 0.001 RESID 87 (N): HA 4.830 4.830 4.776 0.054 RESID 87 (N): C 174.600 174.600 174.813 -0.213 RESID 87 (N): CA 53.200 53.200 53.472 -0.272 RESID 87 (N): CB 39.400 39.400 39.538 -0.138 RESID 87 (N): H 8.050 8.050 7.788 0.262 RESID 88 (R): N 119.300 119.300 121.457 -2.157 RESID 88 (R): HA 4.050 4.050 4.352 -0.302 RESID 88 (R): C 176.600 176.600 176.735 -0.135 RESID 88 (R): CA 56.600 56.600 56.390 0.210 RESID 88 (R): CB 30.600 30.600 30.566 0.034 RESID 88 (R): H 7.230 7.230 7.396 -0.166 RESID 89 (V): N 124.700 124.700 128.703 -4.003 RESID 89 (V): HA 4.290 4.290 4.016 0.274 RESID 89 (V): CA 60.000 60.000 61.517 -1.516 RESID 89 (V): CB 33.100 33.100 31.406 1.694 RESID 89 (V): H 8.780 8.780 8.534 0.246 RESID 90 (P): HA 4.510 4.510 4.364 0.146 RESID 90 (P): C 175.100 175.100 175.835 -0.735 RESID 90 (P): CA 63.100 63.100 63.361 -0.261 RESID 90 (P): CB 32.600 32.600 32.025 0.575 RESID 91 (V): N 121.600 121.600 124.399 -2.799 RESID 91 (V): HA 4.810 4.810 4.530 0.280 RESID 91 (V): C 176.100 176.100 175.828 0.272 RESID 91 (V): CA 61.300 61.300 61.552 -0.252 RESID 91 (V): CB 34.200 34.200 32.835 1.365 RESID 91 (V): H 8.030 8.030 8.159 -0.129 RESID 92 (V): N 124.800 124.800 128.965 -4.165 RESID 92 (V): HA 4.540 4.540 4.227 0.313 RESID 92 (V): C 173.600 173.600 174.892 -1.292 RESID 92 (V): CA 59.700 59.700 60.892 -1.192 RESID 92 (V): CB 34.900 34.900 32.529 2.371 RESID 92 (V): H 8.640 8.640 8.380 0.260 RESID 93 (Y): N 124.700 124.700 127.557 -2.857 RESID 93 (Y): HA 4.930 4.930 4.575 0.355 RESID 93 (Y): C 175.700 175.700 176.270 -0.570 RESID 93 (Y): CA 57.400 57.400 58.963 -1.563 RESID 93 (Y): CB 38.500 38.500 37.834 0.666 RESID 93 (Y): H 8.800 8.800 8.439 0.361 RESID 94 (I): N 123.100 123.100 125.482 -2.382 RESID 94 (I): HA 4.510 4.510 4.340 0.170 RESID 94 (I): C 173.700 173.700 175.179 -1.479 RESID 94 (I): CA 59.200 59.200 60.062 -0.862 RESID 94 (I): CB 41.500 41.500 40.912 0.588 RESID 94 (I): H 9.000 9.000 7.891 1.109 RESID 95 (A): N 128.000 128.000 129.234 -1.234 RESID 95 (A): HA 4.990 4.990 4.453 0.537 RESID 95 (A): C 177.000 177.000 176.347 0.653 RESID 95 (A): CA 50.500 50.500 52.150 -1.650 RESID 95 (A): CB 20.400 20.400 19.459 0.941 RESID 95 (A): H 8.450 8.450 8.320 0.130 RESID 96 (E): N 122.200 122.200 121.838 0.362 RESID 96 (E): HA 4.520 4.520 4.375 0.145 RESID 96 (E): C 176.000 176.000 175.115 0.885 RESID 96 (E): CA 55.500 55.500 55.748 -0.248 RESID 96 (E): CB 32.800 32.800 32.545 0.255 RESID 96 (E): H 8.850 8.850 7.926 0.924 RESID 97 (S): N 118.600 118.600 115.377 3.223 RESID 97 (S): HA 4.430 4.430 4.092 0.338 RESID 97 (S): C 174.200 174.200 173.407 0.793 RESID 97 (S): CA 58.500 58.500 59.306 -0.806 RESID 97 (S): CB 63.800 63.800 62.302 1.498 RESID 97 (S): H 8.650 8.650 8.752 -0.102 RESID 98 (D): N 123.200 123.200 120.604 2.596 RESID 98 (D): HA 4.670 4.670 4.601 0.069 RESID 98 (D): C 175.500 175.500 175.787 -0.287 RESID 98 (D): CA 54.400 54.400 54.454 -0.054 RESID 98 (D): CB 41.400 41.400 40.761 0.639 RESID 98 (D): H 8.500 8.500 8.244 0.256 N HA C CA CB H RESID 10 (H): ----- -0.172 0.970 1.731 -0.669 ----- RESID 11 (M): -0.780 -0.102 0.599 -0.820 -0.405 -0.134 RESID 12 (K): -4.138 -0.343 1.699 0.695 -0.127 -0.213 RESID 13 (R): 2.304 0.183 0.919 -0.289 2.196 -0.040 RESID 14 (S): -0.576 -0.015 -0.861 -0.491 -0.118 -0.259 RESID 15 (G): -2.414 ----- 0.110 0.049 ----- -0.441 RESID 16 (R): -0.140 -0.147 -1.027 0.058 -1.206 -0.165 RESID 17 (E): 0.383 -0.753 1.063 -0.460 -0.143 -0.222 RESID 18 (I): 2.751 0.295 0.199 0.428 -0.092 0.322 RESID 19 (T): -1.721 -0.007 0.114 0.109 -0.054 -0.218 RESID 20 (W): -1.970 0.140 -0.404 -0.673 -0.352 0.308 RESID 21 (K): -2.114 -0.140 0.109 0.079 0.156 0.028 RESID 22 (D): -0.445 -0.084 -0.143 -0.525 0.602 -0.051 RESID 23 (F): -1.531 -0.032 0.418 -0.133 -1.145 0.481 RESID 24 (V): 2.250 -0.157 0.269 0.476 1.577 0.283 RESID 25 (N): -1.766 -0.199 -1.163 0.369 0.553 0.519 RESID 26 (N): -4.092 0.040 -0.685 -1.208 -0.186 0.476 RESID 27 (Y): -4.452 0.264 -0.632 -1.949 0.191 -0.400 RESID 28 (L): 1.232 0.002 0.847 0.599 0.154 0.015 RESID 29 (S): -5.716 -0.111 -1.269 -0.568 0.297 -0.207 RESID 30 (K): -2.261 0.027 0.712 -1.056 0.197 -0.606 RESID 31 (G): -0.551 ----- 0.198 1.258 ----- -0.157 RESID 32 (V): -6.507 0.112 -0.471 -1.120 -0.420 -0.685 RESID 33 (V): 1.621 -0.597 -1.253 1.778 0.065 0.664 RESID 34 (D): 1.458 0.149 -0.106 -0.942 0.497 0.269 RESID 35 (R): -1.940 -0.101 -0.863 0.478 -0.278 0.100 RESID 36 (L): -2.139 -0.115 -1.079 -0.554 0.315 -0.374 RESID 37 (E): -4.250 0.349 -1.519 -1.954 1.852 -0.110 RESID 38 (V): -1.998 0.052 0.404 -0.127 -0.496 0.991 RESID 39 (V): 3.950 0.193 -0.596 0.320 0.140 1.585 RESID 40 (N): 0.757 0.287 -1.568 -0.736 -1.345 0.024 RESID 41 (K): -3.453 -0.635 -0.528 0.127 -0.409 1.261 RESID 42 (R): -1.680 0.321 -0.348 -0.911 1.092 0.569 RESID 43 (F): 1.830 0.006 -1.470 -0.244 -0.536 0.075 RESID 44 (V): 2.167 0.764 0.513 -0.704 -0.272 0.501 RESID 45 (R): -3.087 0.294 0.336 0.401 0.901 0.993 RESID 46 (V): -2.355 0.045 -0.357 -0.232 1.725 0.053 RESID 47 (T): -3.402 0.034 0.545 -0.715 -0.255 -0.199 RESID 48 (F): 0.918 -0.007 -1.260 -0.033 0.899 -0.152 RESID 49 (T): 2.659 -0.225 ----- 0.864 0.628 -0.170 RESID 50 (P): ----- 0.348 0.874 0.588 1.589 ----- RESID 51 (G): -2.020 ----- 0.247 -0.276 ----- 0.418 RESID 52 (K): -2.282 0.183 -1.462 -1.474 -0.118 0.055 RESID 53 (T): -1.596 -0.148 ----- -0.180 0.806 -0.065 RESID 54 (P): ----- 0.002 -0.597 1.135 0.227 ----- RESID 55 (V): 2.242 0.238 -0.504 -1.009 0.593 -0.044 RESID 56 (D): 0.203 0.119 -0.125 -1.511 0.162 0.034 RESID 57 (G): 1.838 ----- 0.441 0.730 ----- 0.285 RESID 58 (Q): 1.371 0.104 1.343 0.522 0.345 0.582 RESID 59 (Y): 1.215 -0.122 2.389 -0.450 -2.680 -0.419 RESID 60 (V): -0.148 0.056 -0.449 0.431 -0.124 -0.206 RESID 61 (W): 2.194 0.462 -0.737 -0.706 0.256 -0.126 RESID 62 (F): -2.476 0.161 1.113 -1.189 0.277 0.105 RESID 63 (N): 0.055 -0.034 0.671 1.123 1.001 0.544 RESID 64 (I): -5.706 -0.042 -0.188 0.154 2.511 -0.304 RESID 65 (G): -1.388 ----- -0.703 -0.244 ----- -0.206 RESID 66 (S): -1.831 -0.014 0.530 0.135 -0.067 0.016 RESID 67 (V): -1.152 -0.081 -0.495 1.844 0.031 0.269 RESID 68 (D): -0.623 0.134 0.910 -0.260 -0.117 0.193 RESID 69 (T): -2.004 -0.072 -0.617 -1.307 0.296 0.284 RESID 70 (F): 1.064 0.530 -0.827 -0.636 0.061 -0.266 RESID 71 (E): -0.212 -0.298 0.796 0.548 -0.094 0.575 RESID 72 (R): 1.563 -0.131 0.872 0.267 0.261 -0.283 RESID 73 (N): 0.814 -0.040 0.169 -0.186 -0.566 0.698 RESID 74 (L): 0.007 -0.016 0.962 -0.163 0.087 0.493 RESID 75 (E): 3.448 0.169 -0.165 0.548 0.353 -0.301 RESID 76 (T): -1.420 -0.127 0.038 0.290 0.147 0.749 RESID 77 (L): -0.300 0.286 0.534 -0.872 0.120 0.066 RESID 78 (Q): -1.722 -0.064 -1.112 2.165 0.976 -0.038 RESID 79 (Q): 0.448 0.066 1.375 0.907 -0.040 0.239 RESID 80 (E): 2.289 -0.068 0.188 0.784 0.343 0.465 RESID 81 (L): -0.606 -0.010 -0.103 -0.180 0.562 0.460 RESID 82 (G): 2.349 ----- 0.131 1.074 ----- 0.500 RESID 83 (I): -1.593 -0.232 0.910 -0.049 -0.909 0.241 RESID 84 (E): 3.052 0.159 1.081 -0.195 -0.024 0.483 RESID 85 (G): -1.607 ----- 0.475 0.122 ----- 0.155 RESID 86 (E): -0.781 0.056 -1.290 -0.733 -0.588 0.992 RESID 87 (N): 0.001 0.054 -0.213 -0.272 -0.138 0.262 RESID 88 (R): -2.157 -0.302 -0.135 0.210 0.034 -0.166 RESID 89 (V): -4.003 0.274 ----- -1.516 1.694 0.246 RESID 90 (P): ----- 0.146 -0.735 -0.261 0.575 ----- RESID 91 (V): -2.799 0.280 0.272 -0.252 1.365 -0.129 RESID 92 (V): -4.165 0.313 -1.292 -1.192 2.371 0.260 RESID 93 (Y): -2.857 0.355 -0.570 -1.563 0.666 0.361 RESID 94 (I): -2.382 0.170 -1.479 -0.862 0.588 1.109 RESID 95 (A): -1.234 0.537 0.653 -1.650 0.941 0.130 RESID 96 (E): 0.362 0.145 0.885 -0.248 0.255 0.924 RESID 97 (S): 3.223 0.338 0.793 -0.806 1.498 -0.102 RESID 98 (D): 2.596 0.069 -0.287 -0.054 0.639 0.256 DATA CS_STAT_INFO N RMS: 2.402 ppm Count: 85 Average Difference: 0.705 +/- 2.310 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 82 Average Difference: -0.044 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 86 Average Difference: 0.035 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 90 Average Difference: 0.166 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 82 Average Difference: -0.265 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 85 Average Difference: -0.171 +/- 0.428 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 44.806 -1.306 RESID 10 (H): HA 4.590 4.590 4.587 0.003 RESID 10 (H): C 175.500 175.500 173.915 1.585 RESID 10 (H): CA 56.500 56.500 55.716 0.784 RESID 10 (H): CB 30.200 30.200 30.755 -0.555 RESID 11 (M): N 120.900 120.900 122.022 -1.122 RESID 11 (M): HA 4.290 4.290 4.380 -0.090 RESID 11 (M): C 176.300 176.300 176.085 0.215 RESID 11 (M): CA 55.900 55.900 55.709 0.191 RESID 11 (M): CB 32.700 32.700 33.672 -0.972 RESID 11 (M): H 8.210 8.210 7.746 0.464 RESID 12 (K): N 122.100 122.100 123.428 -1.328 RESID 12 (K): HA 4.130 4.130 4.160 -0.030 RESID 12 (K): C 176.700 176.700 175.781 0.919 RESID 12 (K): CA 56.800 56.800 57.360 -0.560 RESID 12 (K): CB 32.800 32.800 31.181 1.619 RESID 12 (K): H 8.300 8.300 8.667 -0.367 RESID 13 (R): N 121.500 121.500 124.207 -2.707 RESID 13 (R): HA 4.270 4.270 4.529 -0.259 RESID 13 (R): C 176.200 176.200 175.235 0.965 RESID 13 (R): CA 56.200 56.200 55.602 0.598 RESID 13 (R): CB 30.800 30.800 30.974 -0.174 RESID 13 (R): H 8.160 8.160 8.373 -0.213 RESID 14 (S): N 116.700 116.700 118.772 -2.072 RESID 14 (S): HA 4.530 4.530 4.423 0.107 RESID 14 (S): C 173.600 173.600 174.420 -0.820 RESID 14 (S): CA 58.300 58.300 58.175 0.125 RESID 14 (S): CB 64.100 64.100 62.893 1.207 RESID 14 (S): H 8.160 8.160 8.360 -0.200 RESID 15 (G): N 109.300 109.300 113.531 -4.231 RESID 15 (G): C 173.000 173.000 174.007 -1.007 RESID 15 (G): CA 44.700 44.700 44.687 0.013 RESID 15 (G): H 8.100 8.100 7.822 0.278 RESID 16 (R): N 122.300 122.300 121.745 0.555 RESID 16 (R): HA 4.530 4.530 4.383 0.147 RESID 16 (R): C 173.200 173.200 175.339 -2.139 RESID 16 (R): CA 55.300 55.300 54.523 0.777 RESID 16 (R): CB 32.900 32.900 30.294 2.606 RESID 16 (R): H 8.460 8.460 8.515 -0.055 RESID 17 (E): N 126.800 126.800 127.391 -0.591 RESID 17 (E): HA 3.220 3.220 3.618 -0.398 RESID 17 (E): C 177.000 177.000 176.248 0.752 RESID 17 (E): CA 55.000 55.000 55.857 -0.857 RESID 17 (E): CB 30.100 30.100 29.201 0.899 RESID 17 (E): H 8.190 8.190 8.537 -0.347 RESID 18 (I): N 122.600 122.600 122.769 -0.169 RESID 18 (I): HA 4.960 4.960 4.663 0.297 RESID 18 (I): C 174.600 174.600 175.176 -0.576 RESID 18 (I): CA 59.200 59.200 58.987 0.213 RESID 18 (I): CB 41.900 41.900 41.208 0.692 RESID 18 (I): H 8.870 8.870 8.531 0.339 RESID 19 (T): N 108.700 108.700 110.314 -1.614 RESID 19 (T): HA 4.760 4.760 4.731 0.029 RESID 19 (T): C 175.400 175.400 175.487 -0.087 RESID 19 (T): CA 59.800 59.800 59.812 -0.012 RESID 19 (T): CB 72.100 72.100 71.906 0.194 RESID 19 (T): H 8.140 8.140 8.427 -0.287 RESID 20 (W): N 121.900 121.900 123.476 -1.576 RESID 20 (W): HA 3.900 3.900 3.514 0.386 RESID 20 (W): C 176.600 176.600 177.013 -0.413 RESID 20 (W): CA 60.000 60.000 60.691 -0.691 RESID 20 (W): CB 29.300 29.300 29.496 -0.196 RESID 20 (W): H 9.060 9.060 8.857 0.203 RESID 21 (K): N 116.900 116.900 118.649 -1.749 RESID 21 (K): HA 3.660 3.660 3.745 -0.085 RESID 21 (K): C 178.200 178.200 178.137 0.063 RESID 21 (K): CA 59.700 59.700 59.723 -0.023 RESID 21 (K): CB 32.200 32.200 31.975 0.225 RESID 21 (K): H 8.320 8.320 8.221 0.099 RESID 22 (D): N 119.000 119.000 119.364 -0.364 RESID 22 (D): HA 4.270 4.270 4.551 -0.281 RESID 22 (D): C 178.500 178.500 178.788 -0.288 RESID 22 (D): CA 57.000 57.000 56.994 0.006 RESID 22 (D): CB 41.300 41.300 40.432 0.868 RESID 22 (D): H 7.670 7.670 7.613 0.057 RESID 23 (F): N 120.000 120.000 121.832 -1.832 RESID 23 (F): HA 4.250 4.250 4.457 -0.207 RESID 23 (F): C 177.500 177.500 176.896 0.604 RESID 23 (F): CA 60.800 60.800 60.958 -0.158 RESID 23 (F): CB 37.600 37.600 38.879 -1.279 RESID 23 (F): H 8.430 8.430 7.773 0.657 RESID 24 (V): N 120.700 120.700 118.574 2.126 RESID 24 (V): HA 2.730 2.730 2.885 -0.155 RESID 24 (V): C 178.200 178.200 177.643 0.557 RESID 24 (V): CA 66.900 66.900 66.470 0.430 RESID 24 (V): CB 32.100 32.100 30.627 1.474 RESID 24 (V): H 8.250 8.250 7.758 0.492 RESID 25 (N): N 116.700 116.700 116.787 -0.087 RESID 25 (N): HA 4.200 4.200 4.280 -0.080 RESID 25 (N): C 176.200 176.200 176.676 -0.476 RESID 25 (N): CA 56.000 56.000 55.542 0.458 RESID 25 (N): CB 38.700 38.700 37.765 0.935 RESID 25 (N): H 8.260 8.260 7.792 0.468 RESID 26 (N): N 112.300 112.300 116.564 -4.264 RESID 26 (N): HA 4.600 4.600 4.386 0.214 RESID 26 (N): C 174.500 174.500 175.225 -0.725 RESID 26 (N): CA 53.600 53.600 54.495 -0.895 RESID 26 (N): CB 38.800 38.800 39.191 -0.391 RESID 26 (N): H 8.490 8.490 7.715 0.775 RESID 27 (Y): N 113.700 113.700 117.210 -3.510 RESID 27 (Y): HA 4.830 4.830 4.640 0.190 RESID 27 (Y): C 176.500 176.500 176.594 -0.094 RESID 27 (Y): CA 58.200 58.200 60.048 -1.848 RESID 27 (Y): CB 39.300 39.300 38.947 0.353 RESID 27 (Y): H 7.000 7.000 7.455 -0.455 RESID 28 (L): N 122.700 122.700 121.405 1.295 RESID 28 (L): HA 3.830 3.830 3.830 -0.000 RESID 28 (L): C 179.700 179.700 179.078 0.622 RESID 28 (L): CA 58.300 58.300 57.531 0.769 RESID 28 (L): CB 41.400 41.400 41.302 0.098 RESID 28 (L): H 8.180 8.180 8.074 0.106 RESID 29 (S): N 109.300 109.300 114.959 -5.659 RESID 29 (S): HA 4.120 4.120 4.179 -0.059 RESID 29 (S): C 174.000 174.000 175.605 -1.605 RESID 29 (S): CA 60.300 60.300 60.764 -0.464 RESID 29 (S): CB 63.100 63.100 62.793 0.307 RESID 29 (S): H 7.940 7.940 8.140 -0.200 RESID 30 (K): N 117.200 117.200 119.004 -1.804 RESID 30 (K): HA 4.460 4.460 4.318 0.142 RESID 30 (K): C 177.200 177.200 176.738 0.462 RESID 30 (K): CA 54.800 54.800 56.027 -1.227 RESID 30 (K): CB 33.000 33.000 33.060 -0.060 RESID 30 (K): H 6.680 6.680 7.261 -0.581 RESID 31 (G): N 107.100 107.100 108.434 -1.334 RESID 31 (G): C 175.700 175.700 175.558 0.142 RESID 31 (G): CA 47.400 47.400 45.833 1.567 RESID 31 (G): H 7.660 7.660 7.776 -0.116 RESID 32 (V): N 107.300 107.300 111.812 -4.512 RESID 32 (V): HA 4.630 4.630 4.304 0.326 RESID 32 (V): C 174.800 174.800 175.489 -0.689 RESID 32 (V): CA 60.800 60.800 62.837 -2.037 RESID 32 (V): CB 32.100 32.100 32.205 -0.105 RESID 32 (V): H 6.910 6.910 7.542 -0.632 RESID 33 (V): N 122.000 122.000 118.527 3.473 RESID 33 (V): HA 4.000 4.000 4.030 -0.030 RESID 33 (V): C 174.500 174.500 175.315 -0.815 RESID 33 (V): CA 63.300 63.300 61.445 1.855 RESID 33 (V): CB 32.100 32.100 32.428 -0.328 RESID 33 (V): H 8.180 8.180 7.379 0.801 RESID 34 (D): N 128.200 128.200 126.135 2.065 RESID 34 (D): HA 4.760 4.760 4.587 0.173 RESID 34 (D): C 175.400 175.400 175.667 -0.267 RESID 34 (D): CA 55.300 55.300 56.757 -1.457 RESID 34 (D): CB 43.600 43.600 42.767 0.833 RESID 34 (D): H 9.150 9.150 8.867 0.283 RESID 35 (R): N 112.200 112.200 114.061 -1.861 RESID 35 (R): HA 4.620 4.620 4.681 -0.061 RESID 35 (R): C 172.900 172.900 173.780 -0.880 RESID 35 (R): CA 55.300 55.300 54.779 0.521 RESID 35 (R): CB 33.100 33.100 33.438 -0.338 RESID 35 (R): H 7.440 7.440 7.661 -0.221 RESID 36 (L): N 120.400 120.400 123.046 -2.646 RESID 36 (L): HA 5.020 5.020 4.970 0.050 RESID 36 (L): C 174.800 174.800 175.457 -0.657 RESID 36 (L): CA 53.000 53.000 53.662 -0.662 RESID 36 (L): CB 43.900 43.900 43.388 0.512 RESID 36 (L): H 8.410 8.410 8.838 -0.428 RESID 37 (E): N 120.800 120.800 125.042 -4.242 RESID 37 (E): HA 4.930 4.930 4.644 0.286 RESID 37 (E): C 174.400 174.400 175.896 -1.496 RESID 37 (E): CA 53.300 53.300 55.092 -1.792 RESID 37 (E): CB 31.700 31.700 30.101 1.599 RESID 37 (E): H 8.470 8.470 8.650 -0.180 RESID 38 (V): N 125.600 125.600 127.588 -1.988 RESID 38 (V): HA 4.010 4.010 3.783 0.227 RESID 38 (V): C 175.500 175.500 174.830 0.670 RESID 38 (V): CA 61.400 61.400 61.407 -0.007 RESID 38 (V): CB 30.800 30.800 30.084 0.716 RESID 38 (V): H 9.130 9.130 8.654 0.476 RESID 39 (V): N 131.700 131.700 128.778 2.922 RESID 39 (V): HA 4.180 4.180 3.609 0.571 RESID 39 (V): C 175.600 175.600 176.005 -0.405 RESID 39 (V): CA 61.700 61.700 62.200 -0.500 RESID 39 (V): CB 30.800 30.800 29.835 0.964 RESID 39 (V): H 9.040 9.040 7.522 1.518 RESID 40 (N): N 125.000 125.000 125.491 -0.491 RESID 40 (N): HA 4.460 4.460 4.204 0.256 RESID 40 (N): C 173.300 173.300 174.577 -1.277 RESID 40 (N): CA 54.100 54.100 54.730 -0.630 RESID 40 (N): CB 37.000 37.000 37.881 -0.881 RESID 40 (N): H 9.060 9.060 8.864 0.196 RESID 41 (K): N 109.900 109.900 112.207 -2.307 RESID 41 (K): HA 3.240 3.240 3.848 -0.608 RESID 41 (K): C 175.000 175.000 176.230 -1.230 RESID 41 (K): CA 58.300 58.300 58.277 0.023 RESID 41 (K): CB 30.600 30.600 30.954 -0.354 RESID 41 (K): H 9.250 9.250 7.675 1.575 RESID 42 (R): N 115.800 115.800 114.832 0.968 RESID 42 (R): HA 4.710 4.710 4.415 0.295 RESID 42 (R): C 174.900 174.900 176.701 -1.801 RESID 42 (R): CA 57.200 57.200 56.977 0.223 RESID 42 (R): CB 34.200 34.200 31.425 2.775 RESID 42 (R): H 8.110 8.110 7.570 0.540 RESID 43 (F): N 115.100 115.100 113.430 1.670 RESID 43 (F): HA 5.160 5.160 4.999 0.161 RESID 43 (F): C 171.200 171.200 172.610 -1.410 RESID 43 (F): CA 55.700 55.700 56.382 -0.682 RESID 43 (F): CB 41.100 41.100 41.455 -0.355 RESID 43 (F): H 7.610 7.610 7.470 0.140 RESID 44 (V): N 121.200 121.200 118.222 2.978 RESID 44 (V): HA 4.590 4.590 3.845 0.745 RESID 44 (V): C 174.600 174.600 174.199 0.401 RESID 44 (V): CA 59.800 59.800 60.596 -0.796 RESID 44 (V): CB 32.900 32.900 33.202 -0.302 RESID 44 (V): H 9.030 9.030 8.487 0.543 RESID 45 (R): N 125.000 125.000 127.584 -2.584 RESID 45 (R): HA 4.960 4.960 4.698 0.262 RESID 45 (R): C 175.400 175.400 174.716 0.684 RESID 45 (R): CA 55.000 55.000 54.462 0.538 RESID 45 (R): CB 33.200 33.200 32.591 0.609 RESID 45 (R): H 9.320 9.320 8.472 0.848 RESID 46 (V): N 127.200 127.200 129.389 -2.189 RESID 46 (V): HA 4.110 4.110 3.994 0.116 RESID 46 (V): C 174.700 174.700 174.756 -0.056 RESID 46 (V): CA 62.200 62.200 62.303 -0.103 RESID 46 (V): CB 33.100 33.100 31.585 1.515 RESID 46 (V): H 8.770 8.770 8.783 -0.013 RESID 47 (T): N 120.800 120.800 124.149 -3.349 RESID 47 (T): HA 4.700 4.700 4.285 0.415 RESID 47 (T): C 174.500 174.500 173.420 1.080 RESID 47 (T): CA 61.300 61.300 61.934 -0.634 RESID 47 (T): CB 69.800 69.800 69.480 0.321 RESID 47 (T): H 8.110 8.110 8.194 -0.084 RESID 48 (F): N 125.700 125.700 125.345 0.355 RESID 48 (F): HA 5.350 5.350 4.998 0.352 RESID 48 (F): C 176.000 176.000 176.909 -0.909 RESID 48 (F): CA 57.300 57.300 56.994 0.306 RESID 48 (F): CB 41.400 41.400 41.221 0.179 RESID 48 (F): H 9.000 9.000 9.133 -0.133 RESID 49 (T): N 118.900 118.900 113.045 5.855 RESID 49 (T): HA 4.330 4.330 4.871 -0.541 RESID 49 (T): CA 61.200 61.200 59.152 2.048 RESID 49 (T): CB 69.400 69.400 69.159 0.241 RESID 49 (T): H 8.620 8.620 8.561 0.059 RESID 50 (P): HA 4.360 4.360 4.313 0.047 RESID 50 (P): C 177.700 177.700 178.654 -0.954 RESID 50 (P): CA 64.500 64.500 65.433 -0.933 RESID 50 (P): CB 31.800 31.800 31.622 0.177 RESID 51 (G): N 111.300 111.300 105.211 6.089 RESID 51 (G): C 175.200 175.200 175.320 -0.120 RESID 51 (G): CA 45.400 45.400 45.509 -0.109 RESID 51 (G): H 8.880 8.880 8.570 0.310 RESID 52 (K): N 118.900 118.900 119.397 -0.497 RESID 52 (K): HA 4.570 4.570 4.701 -0.131 RESID 52 (K): C 175.800 175.800 176.144 -0.344 RESID 52 (K): CA 54.800 54.800 54.549 0.251 RESID 52 (K): CB 32.600 32.600 33.400 -0.800 RESID 52 (K): H 8.110 8.110 7.715 0.395 RESID 53 (T): N 114.700 114.700 116.950 -2.250 RESID 53 (T): HA 4.180 4.180 4.135 0.045 RESID 53 (T): CA 60.400 60.400 60.285 0.115 RESID 53 (T): CB 69.100 69.100 68.159 0.941 RESID 53 (T): H 7.700 7.700 7.599 0.101 RESID 54 (P): HA 4.410 4.410 4.373 0.037 RESID 54 (P): C 177.500 177.500 178.073 -0.573 RESID 54 (P): CA 63.200 63.200 62.327 0.873 RESID 54 (P): CB 32.300 32.300 32.269 0.031 RESID 55 (V): N 119.300 119.300 120.980 -1.680 RESID 55 (V): HA 4.000 4.000 3.646 0.354 RESID 55 (V): C 176.000 176.000 176.480 -0.480 RESID 55 (V): CA 63.300 63.300 64.603 -1.303 RESID 55 (V): CB 32.400 32.400 32.069 0.331 RESID 55 (V): H 8.190 8.190 8.435 -0.245 RESID 56 (D): N 120.300 120.300 119.743 0.557 RESID 56 (D): HA 4.570 4.570 4.498 0.072 RESID 56 (D): C 177.000 177.000 176.518 0.482 RESID 56 (D): CA 54.300 54.300 54.906 -0.606 RESID 56 (D): CB 40.700 40.700 40.700 0.000 RESID 56 (D): H 8.170 8.170 8.080 0.090 RESID 57 (G): N 108.300 108.300 106.659 1.641 RESID 57 (G): C 173.700 173.700 174.030 -0.330 RESID 57 (G): CA 45.800 45.800 45.446 0.354 RESID 57 (G): H 8.110 8.110 7.917 0.193 RESID 58 (Q): N 118.900 118.900 117.377 1.523 RESID 58 (Q): HA 4.500 4.500 4.520 -0.020 RESID 58 (Q): C 175.700 175.700 173.983 1.717 RESID 58 (Q): CA 56.200 56.200 53.726 2.474 RESID 58 (Q): CB 30.200 30.200 31.408 -1.208 RESID 58 (Q): H 8.070 8.070 7.773 0.297 RESID 59 (Y): N 118.800 118.800 116.161 2.639 RESID 59 (Y): HA 5.130 5.130 5.005 0.125 RESID 59 (Y): C 177.500 177.500 175.919 1.581 RESID 59 (Y): CA 56.700 56.700 57.210 -0.510 RESID 59 (Y): CB 39.300 39.300 40.427 -1.127 RESID 59 (Y): H 8.110 8.110 8.286 -0.176 RESID 60 (V): N 115.600 115.600 113.924 1.676 RESID 60 (V): HA 5.500 5.500 5.394 0.106 RESID 60 (V): C 174.700 174.700 174.604 0.096 RESID 60 (V): CA 60.000 60.000 59.958 0.042 RESID 60 (V): CB 35.000 35.000 36.202 -1.202 RESID 60 (V): H 8.250 8.250 8.398 -0.148 RESID 61 (W): N 120.800 120.800 117.855 2.945 RESID 61 (W): HA 5.920 5.920 5.354 0.566 RESID 61 (W): C 172.700 172.700 173.427 -0.727 RESID 61 (W): CA 55.000 55.000 56.151 -1.151 RESID 61 (W): CB 32.900 32.900 32.261 0.639 RESID 61 (W): H 8.500 8.500 8.715 -0.215 RESID 62 (F): N 112.100 112.100 115.198 -3.098 RESID 62 (F): HA 5.040 5.040 5.041 -0.001 RESID 62 (F): C 174.800 174.800 173.769 1.031 RESID 62 (F): CA 55.400 55.400 56.423 -1.023 RESID 62 (F): CB 41.900 41.900 41.742 0.158 RESID 62 (F): H 8.700 8.700 8.587 0.113 RESID 63 (N): N 120.800 120.800 120.336 0.464 RESID 63 (N): HA 5.160 5.160 5.039 0.121 RESID 63 (N): C 175.800 175.800 174.966 0.834 RESID 63 (N): CA 54.100 54.100 53.145 0.955 RESID 63 (N): CB 40.600 40.600 39.671 0.929 RESID 63 (N): H 9.340 9.340 8.820 0.520 RESID 64 (I): N 113.400 113.400 118.132 -4.732 RESID 64 (I): HA 4.650 4.650 4.699 -0.049 RESID 64 (I): C 175.300 175.300 175.178 0.122 RESID 64 (I): CA 60.100 60.100 59.950 0.149 RESID 64 (I): CB 42.100 42.100 39.194 2.906 RESID 64 (I): H 7.820 7.820 7.972 -0.152 RESID 65 (G): N 110.700 110.700 113.236 -2.536 RESID 65 (G): C 174.300 174.300 175.075 -0.775 RESID 65 (G): CA 45.800 45.800 45.891 -0.091 RESID 65 (G): H 8.570 8.570 8.770 -0.200 RESID 66 (S): N 113.800 113.800 116.019 -2.219 RESID 66 (S): HA 4.730 4.730 4.644 0.086 RESID 66 (S): C 175.500 175.500 175.266 0.234 RESID 66 (S): CA 56.800 56.800 55.906 0.894 RESID 66 (S): CB 64.500 64.500 64.153 0.347 RESID 66 (S): H 7.680 7.680 7.796 -0.116 RESID 67 (V): N 127.000 127.000 128.559 -1.559 RESID 67 (V): HA 3.820 3.820 3.810 0.010 RESID 67 (V): C 176.700 176.700 177.352 -0.652 RESID 67 (V): CA 66.600 66.600 65.355 1.245 RESID 67 (V): CB 31.700 31.700 31.720 -0.020 RESID 67 (V): H 9.150 9.150 9.086 0.064 RESID 68 (D): N 118.800 118.800 119.197 -0.397 RESID 68 (D): HA 4.450 4.450 4.357 0.093 RESID 68 (D): C 178.700 178.700 178.418 0.282 RESID 68 (D): CA 57.300 57.300 57.601 -0.301 RESID 68 (D): CB 40.700 40.700 40.390 0.310 RESID 68 (D): H 8.320 8.320 8.053 0.267 RESID 69 (T): N 114.500 114.500 116.523 -2.023 RESID 69 (T): HA 3.910 3.910 4.026 -0.116 RESID 69 (T): C 175.500 175.500 176.105 -0.605 RESID 69 (T): CA 65.600 65.600 66.258 -0.658 RESID 69 (T): CB 68.900 68.900 68.666 0.234 RESID 69 (T): H 7.710 7.710 7.569 0.141 RESID 70 (F): N 122.800 122.800 122.193 0.607 RESID 70 (F): HA 4.320 4.320 3.669 0.651 RESID 70 (F): C 176.000 176.000 176.668 -0.668 RESID 70 (F): CA 60.500 60.500 60.981 -0.481 RESID 70 (F): CB 39.100 39.100 38.868 0.232 RESID 70 (F): H 7.680 7.680 7.921 -0.241 RESID 71 (E): N 118.400 118.400 118.250 0.150 RESID 71 (E): HA 3.370 3.370 3.465 -0.095 RESID 71 (E): C 179.900 179.900 178.998 0.902 RESID 71 (E): CA 60.200 60.200 59.313 0.887 RESID 71 (E): CB 29.200 29.200 28.918 0.282 RESID 71 (E): H 8.660 8.660 8.159 0.501 RESID 72 (R): N 119.500 119.500 119.222 0.278 RESID 72 (R): HA 4.160 4.160 3.921 0.239 RESID 72 (R): C 179.200 179.200 178.735 0.465 RESID 72 (R): CA 59.100 59.100 59.823 -0.723 RESID 72 (R): CB 30.100 30.100 30.200 -0.100 RESID 72 (R): H 7.960 7.960 7.862 0.098 RESID 73 (N): N 119.900 119.900 117.823 2.077 RESID 73 (N): HA 4.510 4.510 4.533 -0.023 RESID 73 (N): C 178.100 178.100 177.641 0.459 RESID 73 (N): CA 55.500 55.500 55.677 -0.177 RESID 73 (N): CB 37.400 37.400 38.052 -0.652 RESID 73 (N): H 8.610 8.610 7.727 0.883 RESID 74 (L): N 121.900 121.900 122.015 -0.115 RESID 74 (L): HA 4.250 4.250 4.321 -0.070 RESID 74 (L): C 179.100 179.100 178.010 1.090 RESID 74 (L): CA 58.300 58.300 58.751 -0.451 RESID 74 (L): CB 41.800 41.800 41.789 0.011 RESID 74 (L): H 8.720 8.720 8.127 0.593 RESID 75 (E): N 120.700 120.700 117.415 3.285 RESID 75 (E): HA 4.110 4.110 4.018 0.092 RESID 75 (E): C 178.900 178.900 179.201 -0.301 RESID 75 (E): CA 59.900 59.900 59.219 0.681 RESID 75 (E): CB 29.300 29.300 28.602 0.698 RESID 75 (E): H 8.070 8.070 8.063 0.007 RESID 76 (T): N 115.700 115.700 117.424 -1.724 RESID 76 (T): HA 4.000 4.000 4.018 -0.018 RESID 76 (T): C 176.600 176.600 176.699 -0.099 RESID 76 (T): CA 66.500 66.500 66.215 0.285 RESID 76 (T): CB 69.000 69.000 68.797 0.203 RESID 76 (T): H 8.400 8.400 7.686 0.714 RESID 77 (L): N 122.200 122.200 123.089 -0.889 RESID 77 (L): HA 4.260 4.260 4.313 -0.053 RESID 77 (L): C 179.200 179.200 178.925 0.275 RESID 77 (L): CA 57.300 57.300 58.014 -0.714 RESID 77 (L): CB 41.900 41.900 41.632 0.268 RESID 77 (L): H 8.330 8.330 8.245 0.085 RESID 78 (Q): N 115.700 115.700 117.272 -1.572 RESID 78 (Q): HA 3.880 3.880 3.875 0.005 RESID 78 (Q): C 177.600 177.600 178.587 -0.987 RESID 78 (Q): CA 61.300 61.300 59.248 2.052 RESID 78 (Q): CB 29.400 29.400 28.479 0.921 RESID 78 (Q): H 8.200 8.200 8.344 -0.144 RESID 79 (Q): N 118.400 118.400 118.022 0.378 RESID 79 (Q): HA 4.140 4.140 4.013 0.127 RESID 79 (Q): C 180.000 180.000 178.706 1.294 RESID 79 (Q): CA 59.200 59.200 58.813 0.387 RESID 79 (Q): CB 28.200 28.200 28.711 -0.511 RESID 79 (Q): H 7.980 7.980 7.629 0.351 RESID 80 (E): N 121.700 121.700 119.980 1.720 RESID 80 (E): HA 4.050 4.050 4.105 -0.055 RESID 80 (E): C 178.800 178.800 178.654 0.146 RESID 80 (E): CA 59.300 59.300 58.625 0.675 RESID 80 (E): CB 29.600 29.600 29.707 -0.107 RESID 80 (E): H 8.400 8.400 7.834 0.566 RESID 81 (L): N 117.200 117.200 117.092 0.108 RESID 81 (L): HA 4.300 4.300 4.250 0.050 RESID 81 (L): C 177.400 177.400 177.708 -0.308 RESID 81 (L): CA 55.100 55.100 55.237 -0.138 RESID 81 (L): CB 42.800 42.800 42.226 0.574 RESID 81 (L): H 8.120 8.120 8.085 0.035 RESID 82 (G): N 108.900 108.900 106.436 2.464 RESID 82 (G): C 174.600 174.600 174.606 -0.006 RESID 82 (G): CA 46.300 46.300 45.055 1.245 RESID 82 (G): H 7.840 7.840 7.483 0.357 RESID 83 (I): N 121.900 121.900 124.465 -2.565 RESID 83 (I): HA 4.000 4.000 3.975 0.025 RESID 83 (I): C 175.300 175.300 174.870 0.430 RESID 83 (I): CA 61.500 61.500 62.422 -0.922 RESID 83 (I): CB 37.800 37.800 37.078 0.722 RESID 83 (I): H 8.250 8.250 7.843 0.407 RESID 84 (E): N 126.600 126.600 126.469 0.131 RESID 84 (E): HA 4.500 4.500 4.541 -0.041 RESID 84 (E): C 177.400 177.400 176.730 0.670 RESID 84 (E): CA 55.300 55.300 54.845 0.455 RESID 84 (E): CB 32.600 32.600 32.514 0.086 RESID 84 (E): H 8.760 8.760 8.226 0.534 RESID 85 (G): N 109.400 109.400 111.255 -1.855 RESID 85 (G): C 176.600 176.600 175.972 0.628 RESID 85 (G): CA 47.400 47.400 46.308 1.092 RESID 85 (G): H 8.870 8.870 8.704 0.166 RESID 86 (E): N 123.900 123.900 124.412 -0.512 RESID 86 (E): HA 4.250 4.250 4.046 0.204 RESID 86 (E): C 176.200 176.200 177.121 -0.921 RESID 86 (E): CA 57.800 57.800 58.508 -0.708 RESID 86 (E): CB 29.100 29.100 29.466 -0.366 RESID 86 (E): H 9.240 9.240 8.738 0.502 RESID 87 (N): N 115.900 115.900 115.601 0.299 RESID 87 (N): HA 4.830 4.830 4.617 0.213 RESID 87 (N): C 174.600 174.600 175.424 -0.824 RESID 87 (N): CA 53.200 53.200 53.703 -0.503 RESID 87 (N): CB 39.400 39.400 39.091 0.309 RESID 87 (N): H 8.050 8.050 7.678 0.372 RESID 88 (R): N 119.300 119.300 118.438 0.862 RESID 88 (R): HA 4.050 4.050 4.103 -0.053 RESID 88 (R): C 176.600 176.600 175.829 0.771 RESID 88 (R): CA 56.600 56.600 56.839 -0.239 RESID 88 (R): CB 30.600 30.600 30.754 -0.154 RESID 88 (R): H 7.230 7.230 7.394 -0.164 RESID 89 (V): N 124.700 124.700 123.562 1.138 RESID 89 (V): HA 4.290 4.290 4.470 -0.180 RESID 89 (V): CA 60.000 60.000 59.349 0.651 RESID 89 (V): CB 33.100 33.100 32.363 0.737 RESID 89 (V): H 8.780 8.780 8.435 0.345 RESID 90 (P): HA 4.510 4.510 4.574 -0.064 RESID 90 (P): C 175.100 175.100 175.305 -0.205 RESID 90 (P): CA 63.100 63.100 62.563 0.537 RESID 90 (P): CB 32.600 32.600 32.818 -0.218 RESID 91 (V): N 121.600 121.600 121.758 -0.158 RESID 91 (V): HA 4.810 4.810 4.647 0.163 RESID 91 (V): C 176.100 176.100 175.926 0.174 RESID 91 (V): CA 61.300 61.300 61.726 -0.426 RESID 91 (V): CB 34.200 34.200 32.947 1.253 RESID 91 (V): H 8.030 8.030 8.354 -0.324 RESID 92 (V): N 124.800 124.800 128.652 -3.852 RESID 92 (V): HA 4.540 4.540 4.369 0.171 RESID 92 (V): C 173.600 173.600 174.439 -0.839 RESID 92 (V): CA 59.700 59.700 61.154 -1.454 RESID 92 (V): CB 34.900 34.900 33.576 1.324 RESID 92 (V): H 8.640 8.640 8.725 -0.085 RESID 93 (Y): N 124.700 124.700 127.716 -3.016 RESID 93 (Y): HA 4.930 4.930 4.763 0.167 RESID 93 (Y): C 175.700 175.700 176.152 -0.452 RESID 93 (Y): CA 57.400 57.400 58.119 -0.719 RESID 93 (Y): CB 38.500 38.500 38.762 -0.262 RESID 93 (Y): H 8.800 8.800 8.727 0.073 RESID 94 (I): N 123.100 123.100 124.743 -1.643 RESID 94 (I): HA 4.510 4.510 4.333 0.177 RESID 94 (I): C 173.700 173.700 175.898 -2.198 RESID 94 (I): CA 59.200 59.200 59.494 -0.294 RESID 94 (I): CB 41.500 41.500 40.177 1.323 RESID 94 (I): H 9.000 9.000 8.026 0.974 RESID 95 (A): N 128.000 128.000 128.073 -0.073 RESID 95 (A): HA 4.990 4.990 4.227 0.763 RESID 95 (A): C 177.000 177.000 177.430 -0.430 RESID 95 (A): CA 50.500 50.500 51.886 -1.386 RESID 95 (A): CB 20.400 20.400 18.443 1.957 RESID 95 (A): H 8.450 8.450 8.784 -0.334 RESID 96 (E): N 122.200 122.200 118.530 3.670 RESID 96 (E): HA 4.520 4.520 3.730 0.790 RESID 96 (E): C 176.000 176.000 176.412 -0.412 RESID 96 (E): CA 55.500 55.500 58.662 -3.162 RESID 96 (E): CB 32.800 32.800 28.559 4.241 RESID 96 (E): H 8.850 8.850 8.341 0.509 RESID 97 (S): N 118.600 118.600 112.873 5.727 RESID 97 (S): HA 4.430 4.430 4.431 -0.001 RESID 97 (S): C 174.200 174.200 173.903 0.297 RESID 97 (S): CA 58.500 58.500 58.503 -0.003 RESID 97 (S): CB 63.800 63.800 63.371 0.429 RESID 97 (S): H 8.650 8.650 8.082 0.568 RESID 98 (D): N 123.200 123.200 122.294 0.906 RESID 98 (D): HA 4.670 4.670 4.823 -0.153 RESID 98 (D): C 175.500 175.500 176.194 -0.694 RESID 98 (D): CA 54.400 54.400 53.912 0.488 RESID 98 (D): CB 41.400 41.400 42.218 -0.818 RESID 98 (D): H 8.500 8.500 8.023 0.477 N HA C CA CB H RESID 10 (H): ----- 0.003 1.585 0.784 -0.555 ----- RESID 11 (M): -1.122 -0.090 0.215 0.191 -0.972 0.464 RESID 12 (K): -1.328 -0.030 0.919 -0.560 1.619 -0.367 RESID 13 (R): -2.707 -0.259 0.965 0.598 -0.174 -0.213 RESID 14 (S): -2.072 0.107 -0.820 0.125 1.207 -0.200 RESID 15 (G): -4.231 ----- -1.007 0.013 ----- 0.278 RESID 16 (R): 0.555 0.147 -2.139 0.777 2.606 -0.055 RESID 17 (E): -0.591 -0.398 0.752 -0.857 0.899 -0.347 RESID 18 (I): -0.169 0.297 -0.576 0.213 0.692 0.339 RESID 19 (T): -1.614 0.029 -0.087 -0.012 0.194 -0.287 RESID 20 (W): -1.576 0.386 -0.413 -0.691 -0.196 0.203 RESID 21 (K): -1.749 -0.085 0.063 -0.023 0.225 0.099 RESID 22 (D): -0.364 -0.281 -0.288 0.006 0.868 0.057 RESID 23 (F): -1.832 -0.207 0.604 -0.158 -1.279 0.657 RESID 24 (V): 2.126 -0.155 0.557 0.430 1.474 0.492 RESID 25 (N): -0.087 -0.080 -0.476 0.458 0.935 0.468 RESID 26 (N): -4.264 0.214 -0.725 -0.895 -0.391 0.775 RESID 27 (Y): -3.510 0.190 -0.094 -1.848 0.353 -0.455 RESID 28 (L): 1.295 -0.000 0.622 0.769 0.098 0.106 RESID 29 (S): -5.659 -0.059 -1.605 -0.464 0.307 -0.200 RESID 30 (K): -1.804 0.142 0.462 -1.227 -0.060 -0.581 RESID 31 (G): -1.334 ----- 0.142 1.567 ----- -0.116 RESID 32 (V): -4.512 0.326 -0.689 -2.037 -0.105 -0.632 RESID 33 (V): 3.473 -0.030 -0.815 1.855 -0.328 0.801 RESID 34 (D): 2.065 0.173 -0.267 -1.457 0.833 0.283 RESID 35 (R): -1.861 -0.061 -0.880 0.521 -0.338 -0.221 RESID 36 (L): -2.646 0.050 -0.657 -0.662 0.512 -0.428 RESID 37 (E): -4.242 0.286 -1.496 -1.792 1.599 -0.180 RESID 38 (V): -1.988 0.227 0.670 -0.007 0.716 0.476 RESID 39 (V): 2.922 0.571 -0.405 -0.500 0.964 1.518 RESID 40 (N): -0.491 0.256 -1.277 -0.630 -0.881 0.196 RESID 41 (K): -2.307 -0.608 -1.230 0.023 -0.354 1.575 RESID 42 (R): 0.968 0.295 -1.801 0.223 2.775 0.540 RESID 43 (F): 1.670 0.161 -1.410 -0.682 -0.355 0.140 RESID 44 (V): 2.978 0.745 0.401 -0.796 -0.302 0.543 RESID 45 (R): -2.584 0.262 0.684 0.538 0.609 0.848 RESID 46 (V): -2.189 0.116 -0.056 -0.103 1.515 -0.013 RESID 47 (T): -3.349 0.415 1.080 -0.634 0.321 -0.084 RESID 48 (F): 0.355 0.352 -0.909 0.306 0.179 -0.133 RESID 49 (T): 5.855 -0.541 ----- 2.048 0.241 0.059 RESID 50 (P): ----- 0.047 -0.954 -0.933 0.177 ----- RESID 51 (G): 6.089 ----- -0.120 -0.109 ----- 0.310 RESID 52 (K): -0.497 -0.131 -0.344 0.251 -0.800 0.395 RESID 53 (T): -2.250 0.045 ----- 0.115 0.941 0.101 RESID 54 (P): ----- 0.037 -0.573 0.873 0.031 ----- RESID 55 (V): -1.680 0.354 -0.480 -1.303 0.331 -0.245 RESID 56 (D): 0.557 0.072 0.482 -0.606 0.000 0.090 RESID 57 (G): 1.641 ----- -0.330 0.354 ----- 0.193 RESID 58 (Q): 1.523 -0.020 1.717 2.474 -1.208 0.297 RESID 59 (Y): 2.639 0.125 1.581 -0.510 -1.127 -0.176 RESID 60 (V): 1.676 0.106 0.096 0.042 -1.202 -0.148 RESID 61 (W): 2.945 0.566 -0.727 -1.151 0.639 -0.215 RESID 62 (F): -3.098 -0.001 1.031 -1.023 0.158 0.113 RESID 63 (N): 0.464 0.121 0.834 0.955 0.929 0.520 RESID 64 (I): -4.732 -0.049 0.122 0.149 2.906 -0.152 RESID 65 (G): -2.536 ----- -0.775 -0.091 ----- -0.200 RESID 66 (S): -2.219 0.086 0.234 0.894 0.347 -0.116 RESID 67 (V): -1.559 0.010 -0.652 1.245 -0.020 0.064 RESID 68 (D): -0.397 0.093 0.282 -0.301 0.310 0.267 RESID 69 (T): -2.023 -0.116 -0.605 -0.658 0.234 0.141 RESID 70 (F): 0.607 0.651 -0.668 -0.481 0.232 -0.241 RESID 71 (E): 0.150 -0.095 0.902 0.887 0.282 0.501 RESID 72 (R): 0.278 0.239 0.465 -0.723 -0.100 0.098 RESID 73 (N): 2.077 -0.023 0.459 -0.177 -0.652 0.883 RESID 74 (L): -0.115 -0.070 1.090 -0.451 0.011 0.593 RESID 75 (E): 3.285 0.092 -0.301 0.681 0.698 0.007 RESID 76 (T): -1.724 -0.018 -0.099 0.285 0.203 0.714 RESID 77 (L): -0.889 -0.053 0.275 -0.714 0.268 0.085 RESID 78 (Q): -1.572 0.005 -0.987 2.052 0.921 -0.144 RESID 79 (Q): 0.378 0.127 1.294 0.387 -0.511 0.351 RESID 80 (E): 1.720 -0.055 0.146 0.675 -0.107 0.566 RESID 81 (L): 0.108 0.050 -0.308 -0.138 0.574 0.035 RESID 82 (G): 2.464 ----- -0.006 1.245 ----- 0.357 RESID 83 (I): -2.565 0.025 0.430 -0.922 0.722 0.407 RESID 84 (E): 0.131 -0.041 0.670 0.455 0.086 0.534 RESID 85 (G): -1.855 ----- 0.628 1.092 ----- 0.166 RESID 86 (E): -0.512 0.204 -0.921 -0.708 -0.366 0.502 RESID 87 (N): 0.299 0.213 -0.824 -0.503 0.309 0.372 RESID 88 (R): 0.862 -0.053 0.771 -0.239 -0.154 -0.164 RESID 89 (V): 1.138 -0.180 ----- 0.651 0.737 0.345 RESID 90 (P): ----- -0.064 -0.205 0.537 -0.218 ----- RESID 91 (V): -0.158 0.163 0.174 -0.426 1.253 -0.324 RESID 92 (V): -3.852 0.171 -0.839 -1.454 1.324 -0.085 RESID 93 (Y): -3.016 0.167 -0.452 -0.719 -0.262 0.073 RESID 94 (I): -1.643 0.177 -2.198 -0.294 1.323 0.974 RESID 95 (A): -0.073 0.763 -0.430 -1.386 1.957 -0.334 RESID 96 (E): 3.670 0.790 -0.412 -3.162 4.241 0.509 RESID 97 (S): 5.727 -0.001 0.297 -0.003 0.429 0.568 RESID 98 (D): 0.906 -0.153 -0.694 0.488 -0.818 0.477 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 85 Average Difference: 0.418 +/- 2.423 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 82 Average Difference: -0.088 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 86 Average Difference: 0.132 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 90 Average Difference: 0.092 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 82 Average Difference: -0.372 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 85 Average Difference: -0.182 +/- 0.416 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 44.628 -1.128 RESID 10 (H): HA 4.590 4.590 4.339 0.251 RESID 10 (H): C 175.500 175.500 173.600 1.900 RESID 10 (H): CA 56.500 56.500 54.993 1.507 RESID 10 (H): CB 30.200 30.200 30.735 -0.534 RESID 11 (M): N 120.900 120.900 118.550 2.350 RESID 11 (M): HA 4.290 4.290 4.035 0.255 RESID 11 (M): C 176.300 176.300 174.698 1.602 RESID 11 (M): CA 55.900 55.900 56.229 -0.329 RESID 11 (M): CB 32.700 32.700 33.032 -0.332 RESID 11 (M): H 8.210 8.210 8.290 -0.080 RESID 12 (K): N 122.100 122.100 125.242 -3.142 RESID 12 (K): HA 4.130 4.130 4.405 -0.275 RESID 12 (K): C 176.700 176.700 176.470 0.230 RESID 12 (K): CA 56.800 56.800 56.654 0.146 RESID 12 (K): CB 32.800 32.800 33.260 -0.460 RESID 12 (K): H 8.300 8.300 8.529 -0.229 RESID 13 (R): N 121.500 121.500 119.594 1.906 RESID 13 (R): HA 4.270 4.270 4.598 -0.328 RESID 13 (R): C 176.200 176.200 174.771 1.429 RESID 13 (R): CA 56.200 56.200 55.005 1.195 RESID 13 (R): CB 30.800 30.800 32.919 -2.119 RESID 13 (R): H 8.160 8.160 7.958 0.202 RESID 14 (S): N 116.700 116.700 117.275 -0.575 RESID 14 (S): HA 4.530 4.530 4.452 0.078 RESID 14 (S): C 173.600 173.600 174.543 -0.943 RESID 14 (S): CA 58.300 58.300 58.743 -0.443 RESID 14 (S): CB 64.100 64.100 62.669 1.431 RESID 14 (S): H 8.160 8.160 8.683 -0.523 RESID 15 (G): N 109.300 109.300 112.034 -2.734 RESID 15 (G): C 173.000 173.000 173.329 -0.329 RESID 15 (G): CA 44.700 44.700 45.733 -1.033 RESID 15 (G): H 8.100 8.100 8.281 -0.181 RESID 16 (R): N 122.300 122.300 122.747 -0.447 RESID 16 (R): HA 4.530 4.530 4.535 -0.005 RESID 16 (R): C 173.200 173.200 175.904 -2.704 RESID 16 (R): CA 55.300 55.300 54.736 0.564 RESID 16 (R): CB 32.900 32.900 31.591 1.309 RESID 16 (R): H 8.460 8.460 8.562 -0.102 RESID 17 (E): N 126.800 126.800 126.127 0.673 RESID 17 (E): HA 3.220 3.220 4.259 -1.039 RESID 17 (E): C 177.000 177.000 176.651 0.349 RESID 17 (E): CA 55.000 55.000 56.630 -1.630 RESID 17 (E): CB 30.100 30.100 29.125 0.975 RESID 17 (E): H 8.190 8.190 8.503 -0.313 RESID 18 (I): N 122.600 122.600 122.217 0.383 RESID 18 (I): HA 4.960 4.960 4.653 0.307 RESID 18 (I): C 174.600 174.600 175.544 -0.944 RESID 18 (I): CA 59.200 59.200 59.112 0.088 RESID 18 (I): CB 41.900 41.900 40.474 1.425 RESID 18 (I): H 8.870 8.870 8.489 0.381 RESID 19 (T): N 108.700 108.700 111.154 -2.454 RESID 19 (T): HA 4.760 4.760 4.593 0.167 RESID 19 (T): C 175.400 175.400 175.553 -0.153 RESID 19 (T): CA 59.800 59.800 60.003 -0.203 RESID 19 (T): CB 72.100 72.100 71.640 0.460 RESID 19 (T): H 8.140 8.140 8.027 0.113 RESID 20 (W): N 121.900 121.900 123.551 -1.651 RESID 20 (W): HA 3.900 3.900 3.864 0.036 RESID 20 (W): C 176.600 176.600 177.192 -0.592 RESID 20 (W): CA 60.000 60.000 60.633 -0.632 RESID 20 (W): CB 29.300 29.300 29.540 -0.240 RESID 20 (W): H 9.060 9.060 8.625 0.435 RESID 21 (K): N 116.900 116.900 119.030 -2.130 RESID 21 (K): HA 3.660 3.660 3.940 -0.280 RESID 21 (K): C 178.200 178.200 178.369 -0.169 RESID 21 (K): CA 59.700 59.700 59.490 0.210 RESID 21 (K): CB 32.200 32.200 31.672 0.528 RESID 21 (K): H 8.320 8.320 8.359 -0.039 RESID 22 (D): N 119.000 119.000 119.244 -0.244 RESID 22 (D): HA 4.270 4.270 4.323 -0.053 RESID 22 (D): C 178.500 178.500 178.818 -0.318 RESID 22 (D): CA 57.000 57.000 57.475 -0.475 RESID 22 (D): CB 41.300 41.300 40.750 0.550 RESID 22 (D): H 7.670 7.670 7.687 -0.017 RESID 23 (F): N 120.000 120.000 121.809 -1.809 RESID 23 (F): HA 4.250 4.250 4.418 -0.168 RESID 23 (F): C 177.500 177.500 176.742 0.758 RESID 23 (F): CA 60.800 60.800 61.132 -0.332 RESID 23 (F): CB 37.600 37.600 38.730 -1.130 RESID 23 (F): H 8.430 8.430 7.895 0.535 RESID 24 (V): N 120.700 120.700 118.864 1.836 RESID 24 (V): HA 2.730 2.730 2.881 -0.151 RESID 24 (V): C 178.200 178.200 177.750 0.450 RESID 24 (V): CA 66.900 66.900 66.971 -0.071 RESID 24 (V): CB 32.100 32.100 31.174 0.926 RESID 24 (V): H 8.250 8.250 7.878 0.372 RESID 25 (N): N 116.700 116.700 117.783 -1.083 RESID 25 (N): HA 4.200 4.200 4.372 -0.172 RESID 25 (N): C 176.200 176.200 177.071 -0.871 RESID 25 (N): CA 56.000 56.000 55.755 0.245 RESID 25 (N): CB 38.700 38.700 38.408 0.292 RESID 25 (N): H 8.260 8.260 7.890 0.370 RESID 26 (N): N 112.300 112.300 115.964 -3.664 RESID 26 (N): HA 4.600 4.600 4.487 0.113 RESID 26 (N): C 174.500 174.500 174.592 -0.092 RESID 26 (N): CA 53.600 53.600 54.777 -1.177 RESID 26 (N): CB 38.800 38.800 38.624 0.176 RESID 26 (N): H 8.490 8.490 7.795 0.695 RESID 27 (Y): N 113.700 113.700 116.734 -3.034 RESID 27 (Y): HA 4.830 4.830 4.641 0.189 RESID 27 (Y): C 176.500 176.500 177.145 -0.645 RESID 27 (Y): CA 58.200 58.200 59.324 -1.124 RESID 27 (Y): CB 39.300 39.300 38.935 0.365 RESID 27 (Y): H 7.000 7.000 7.131 -0.131 RESID 28 (L): N 122.700 122.700 121.383 1.317 RESID 28 (L): HA 3.830 3.830 3.845 -0.015 RESID 28 (L): C 179.700 179.700 178.818 0.882 RESID 28 (L): CA 58.300 58.300 57.812 0.488 RESID 28 (L): CB 41.400 41.400 41.385 0.015 RESID 28 (L): H 8.180 8.180 8.182 -0.002 RESID 29 (S): N 109.300 109.300 115.161 -5.861 RESID 29 (S): HA 4.120 4.120 4.170 -0.050 RESID 29 (S): C 174.000 174.000 175.418 -1.418 RESID 29 (S): CA 60.300 60.300 61.052 -0.752 RESID 29 (S): CB 63.100 63.100 63.053 0.047 RESID 29 (S): H 7.940 7.940 8.154 -0.214 RESID 30 (K): N 117.200 117.200 118.523 -1.323 RESID 30 (K): HA 4.460 4.460 4.419 0.041 RESID 30 (K): C 177.200 177.200 176.360 0.840 RESID 30 (K): CA 54.800 54.800 55.526 -0.726 RESID 30 (K): CB 33.000 33.000 32.730 0.270 RESID 30 (K): H 6.680 6.680 7.281 -0.601 RESID 31 (G): N 107.100 107.100 108.785 -1.685 RESID 31 (G): C 175.700 175.700 175.842 -0.142 RESID 31 (G): CA 47.400 47.400 46.315 1.085 RESID 31 (G): H 7.660 7.660 7.673 -0.013 RESID 32 (V): N 107.300 107.300 111.628 -4.328 RESID 32 (V): HA 4.630 4.630 4.285 0.345 RESID 32 (V): C 174.800 174.800 175.621 -0.821 RESID 32 (V): CA 60.800 60.800 62.911 -2.111 RESID 32 (V): CB 32.100 32.100 31.993 0.107 RESID 32 (V): H 6.910 6.910 7.500 -0.590 RESID 33 (V): N 122.000 122.000 119.348 2.652 RESID 33 (V): HA 4.000 4.000 4.029 -0.029 RESID 33 (V): C 174.500 174.500 175.365 -0.865 RESID 33 (V): CA 63.300 63.300 61.866 1.434 RESID 33 (V): CB 32.100 32.100 32.166 -0.066 RESID 33 (V): H 8.180 8.180 7.466 0.714 RESID 34 (D): N 128.200 128.200 125.871 2.329 RESID 34 (D): HA 4.760 4.760 4.602 0.158 RESID 34 (D): C 175.400 175.400 175.494 -0.094 RESID 34 (D): CA 55.300 55.300 56.703 -1.403 RESID 34 (D): CB 43.600 43.600 43.053 0.547 RESID 34 (D): H 9.150 9.150 8.863 0.287 RESID 35 (R): N 112.200 112.200 113.693 -1.493 RESID 35 (R): HA 4.620 4.620 4.786 -0.166 RESID 35 (R): C 172.900 172.900 173.981 -1.081 RESID 35 (R): CA 55.300 55.300 54.703 0.597 RESID 35 (R): CB 33.100 33.100 33.530 -0.430 RESID 35 (R): H 7.440 7.440 7.664 -0.224 RESID 36 (L): N 120.400 120.400 122.648 -2.248 RESID 36 (L): HA 5.020 5.020 5.230 -0.210 RESID 36 (L): C 174.800 174.800 176.024 -1.224 RESID 36 (L): CA 53.000 53.000 53.570 -0.570 RESID 36 (L): CB 43.900 43.900 43.232 0.668 RESID 36 (L): H 8.410 8.410 8.802 -0.392 RESID 37 (E): N 120.800 120.800 125.232 -4.432 RESID 37 (E): HA 4.930 4.930 4.631 0.299 RESID 37 (E): C 174.400 174.400 175.753 -1.353 RESID 37 (E): CA 53.300 53.300 55.112 -1.812 RESID 37 (E): CB 31.700 31.700 30.238 1.462 RESID 37 (E): H 8.470 8.470 8.446 0.024 RESID 38 (V): N 125.600 125.600 127.329 -1.729 RESID 38 (V): HA 4.010 4.010 3.976 0.034 RESID 38 (V): C 175.500 175.500 175.248 0.252 RESID 38 (V): CA 61.400 61.400 61.074 0.326 RESID 38 (V): CB 30.800 30.800 30.657 0.143 RESID 38 (V): H 9.130 9.130 8.353 0.777 RESID 39 (V): N 131.700 131.700 129.610 2.090 RESID 39 (V): HA 4.180 4.180 3.620 0.560 RESID 39 (V): C 175.600 175.600 175.323 0.277 RESID 39 (V): CA 61.700 61.700 62.406 -0.706 RESID 39 (V): CB 30.800 30.800 30.530 0.270 RESID 39 (V): H 9.040 9.040 7.810 1.230 RESID 40 (N): N 125.000 125.000 124.250 0.750 RESID 40 (N): HA 4.460 4.460 4.259 0.201 RESID 40 (N): C 173.300 173.300 174.709 -1.409 RESID 40 (N): CA 54.100 54.100 54.185 -0.085 RESID 40 (N): CB 37.000 37.000 36.396 0.604 RESID 40 (N): H 9.060 9.060 8.515 0.545 RESID 41 (K): N 109.900 109.900 111.392 -1.492 RESID 41 (K): HA 3.240 3.240 3.720 -0.480 RESID 41 (K): C 175.000 175.000 175.870 -0.870 RESID 41 (K): CA 58.300 58.300 58.378 -0.078 RESID 41 (K): CB 30.600 30.600 31.018 -0.418 RESID 41 (K): H 9.250 9.250 7.844 1.406 RESID 42 (R): N 115.800 115.800 118.212 -2.412 RESID 42 (R): HA 4.710 4.710 4.250 0.460 RESID 42 (R): C 174.900 174.900 175.770 -0.870 RESID 42 (R): CA 57.200 57.200 58.649 -1.449 RESID 42 (R): CB 34.200 34.200 32.330 1.870 RESID 42 (R): H 8.110 8.110 7.481 0.629 RESID 43 (F): N 115.100 115.100 112.059 3.041 RESID 43 (F): HA 5.160 5.160 5.038 0.122 RESID 43 (F): C 171.200 171.200 172.656 -1.456 RESID 43 (F): CA 55.700 55.700 56.283 -0.583 RESID 43 (F): CB 41.100 41.100 41.242 -0.142 RESID 43 (F): H 7.610 7.610 7.381 0.229 RESID 44 (V): N 121.200 121.200 118.530 2.670 RESID 44 (V): HA 4.590 4.590 3.941 0.649 RESID 44 (V): C 174.600 174.600 174.509 0.091 RESID 44 (V): CA 59.800 59.800 60.797 -0.997 RESID 44 (V): CB 32.900 32.900 33.364 -0.464 RESID 44 (V): H 9.030 9.030 8.480 0.550 RESID 45 (R): N 125.000 125.000 127.258 -2.258 RESID 45 (R): HA 4.960 4.960 4.605 0.355 RESID 45 (R): C 175.400 175.400 175.052 0.348 RESID 45 (R): CA 55.000 55.000 55.010 -0.010 RESID 45 (R): CB 33.200 33.200 31.982 1.218 RESID 45 (R): H 9.320 9.320 8.379 0.941 RESID 46 (V): N 127.200 127.200 129.346 -2.146 RESID 46 (V): HA 4.110 4.110 4.085 0.025 RESID 46 (V): C 174.700 174.700 174.932 -0.232 RESID 46 (V): CA 62.200 62.200 62.337 -0.137 RESID 46 (V): CB 33.100 33.100 30.416 2.684 RESID 46 (V): H 8.770 8.770 8.662 0.108 RESID 47 (T): N 120.800 120.800 124.473 -3.673 RESID 47 (T): HA 4.700 4.700 4.759 -0.059 RESID 47 (T): C 174.500 174.500 173.783 0.717 RESID 47 (T): CA 61.300 61.300 61.413 -0.114 RESID 47 (T): CB 69.800 69.800 70.579 -0.779 RESID 47 (T): H 8.110 8.110 8.211 -0.101 RESID 48 (F): N 125.700 125.700 124.316 1.384 RESID 48 (F): HA 5.350 5.350 4.854 0.496 RESID 48 (F): C 176.000 176.000 176.891 -0.891 RESID 48 (F): CA 57.300 57.300 57.508 -0.208 RESID 48 (F): CB 41.400 41.400 41.245 0.155 RESID 48 (F): H 9.000 9.000 8.806 0.194 RESID 49 (T): N 118.900 118.900 113.614 5.286 RESID 49 (T): HA 4.330 4.330 4.502 -0.172 RESID 49 (T): CA 61.200 61.200 60.821 0.379 RESID 49 (T): CB 69.400 69.400 68.436 0.964 RESID 49 (T): H 8.620 8.620 8.535 0.085 RESID 50 (P): HA 4.360 4.360 4.197 0.163 RESID 50 (P): C 177.700 177.700 177.761 -0.061 RESID 50 (P): CA 64.500 64.500 64.343 0.157 RESID 50 (P): CB 31.800 31.800 30.586 1.214 RESID 51 (G): N 111.300 111.300 113.711 -2.411 RESID 51 (G): C 175.200 175.200 174.849 0.351 RESID 51 (G): CA 45.400 45.400 45.027 0.373 RESID 51 (G): H 8.880 8.880 8.937 -0.057 RESID 52 (K): N 118.900 118.900 121.363 -2.463 RESID 52 (K): HA 4.570 4.570 4.232 0.338 RESID 52 (K): C 175.800 175.800 176.726 -0.926 RESID 52 (K): CA 54.800 54.800 57.474 -2.674 RESID 52 (K): CB 32.600 32.600 33.223 -0.623 RESID 52 (K): H 8.110 8.110 8.143 -0.033 RESID 53 (T): N 114.700 114.700 115.140 -0.440 RESID 53 (T): HA 4.180 4.180 4.444 -0.264 RESID 53 (T): CA 60.400 60.400 58.745 1.655 RESID 53 (T): CB 69.100 69.100 68.727 0.373 RESID 53 (T): H 7.700 7.700 7.947 -0.247 RESID 54 (P): HA 4.410 4.410 4.620 -0.210 RESID 54 (P): C 177.500 177.500 178.128 -0.628 RESID 54 (P): CA 63.200 63.200 62.012 1.188 RESID 54 (P): CB 32.300 32.300 32.618 -0.318 RESID 55 (V): N 119.300 119.300 119.100 0.200 RESID 55 (V): HA 4.000 4.000 3.785 0.215 RESID 55 (V): C 176.000 176.000 176.659 -0.659 RESID 55 (V): CA 63.300 63.300 64.672 -1.372 RESID 55 (V): CB 32.400 32.400 31.850 0.550 RESID 55 (V): H 8.190 8.190 8.216 -0.026 RESID 56 (D): N 120.300 120.300 118.263 2.037 RESID 56 (D): HA 4.570 4.570 4.371 0.199 RESID 56 (D): C 177.000 177.000 177.450 -0.450 RESID 56 (D): CA 54.300 54.300 55.059 -0.759 RESID 56 (D): CB 40.700 40.700 40.980 -0.280 RESID 56 (D): H 8.170 8.170 8.232 -0.062 RESID 57 (G): N 108.300 108.300 107.089 1.211 RESID 57 (G): C 173.700 173.700 174.603 -0.903 RESID 57 (G): CA 45.800 45.800 45.034 0.766 RESID 57 (G): H 8.110 8.110 7.881 0.229 RESID 58 (Q): N 118.900 118.900 114.621 4.279 RESID 58 (Q): HA 4.500 4.500 3.864 0.636 RESID 58 (Q): C 175.700 175.700 174.465 1.235 RESID 58 (Q): CA 56.200 56.200 56.888 -0.688 RESID 58 (Q): CB 30.200 30.200 26.463 3.737 RESID 58 (Q): H 8.070 8.070 7.902 0.168 RESID 59 (Y): N 118.800 118.800 117.225 1.575 RESID 59 (Y): HA 5.130 5.130 4.704 0.426 RESID 59 (Y): C 177.500 177.500 176.700 0.800 RESID 59 (Y): CA 56.700 56.700 59.423 -2.723 RESID 59 (Y): CB 39.300 39.300 38.512 0.788 RESID 59 (Y): H 8.110 8.110 7.511 0.599 RESID 60 (V): N 115.600 115.600 115.976 -0.376 RESID 60 (V): HA 5.500 5.500 5.360 0.140 RESID 60 (V): C 174.700 174.700 174.850 -0.150 RESID 60 (V): CA 60.000 60.000 59.676 0.324 RESID 60 (V): CB 35.000 35.000 35.859 -0.859 RESID 60 (V): H 8.250 8.250 8.286 -0.036 RESID 61 (W): N 120.800 120.800 119.464 1.336 RESID 61 (W): HA 5.920 5.920 5.422 0.498 RESID 61 (W): C 172.700 172.700 173.526 -0.826 RESID 61 (W): CA 55.000 55.000 55.697 -0.697 RESID 61 (W): CB 32.900 32.900 32.696 0.204 RESID 61 (W): H 8.500 8.500 8.801 -0.301 RESID 62 (F): N 112.100 112.100 114.642 -2.542 RESID 62 (F): HA 5.040 5.040 4.863 0.177 RESID 62 (F): C 174.800 174.800 173.656 1.144 RESID 62 (F): CA 55.400 55.400 56.748 -1.348 RESID 62 (F): CB 41.900 41.900 41.309 0.591 RESID 62 (F): H 8.700 8.700 8.471 0.229 RESID 63 (N): N 120.800 120.800 120.283 0.517 RESID 63 (N): HA 5.160 5.160 5.125 0.035 RESID 63 (N): C 175.800 175.800 174.729 1.071 RESID 63 (N): CA 54.100 54.100 53.258 0.842 RESID 63 (N): CB 40.600 40.600 39.210 1.390 RESID 63 (N): H 9.340 9.340 8.688 0.652 RESID 64 (I): N 113.400 113.400 116.104 -2.704 RESID 64 (I): HA 4.650 4.650 4.770 -0.120 RESID 64 (I): C 175.300 175.300 175.551 -0.251 RESID 64 (I): CA 60.100 60.100 59.672 0.428 RESID 64 (I): CB 42.100 42.100 40.799 1.301 RESID 64 (I): H 7.820 7.820 8.269 -0.449 RESID 65 (G): N 110.700 110.700 107.625 3.075 RESID 65 (G): C 174.300 174.300 174.799 -0.499 RESID 65 (G): CA 45.800 45.800 45.649 0.151 RESID 65 (G): H 8.570 8.570 8.502 0.068 RESID 66 (S): N 113.800 113.800 118.444 -4.644 RESID 66 (S): HA 4.730 4.730 4.866 -0.136 RESID 66 (S): C 175.500 175.500 175.267 0.233 RESID 66 (S): CA 56.800 56.800 56.181 0.619 RESID 66 (S): CB 64.500 64.500 63.360 1.140 RESID 66 (S): H 7.680 7.680 8.013 -0.333 RESID 67 (V): N 127.000 127.000 129.664 -2.664 RESID 67 (V): HA 3.820 3.820 3.791 0.029 RESID 67 (V): C 176.700 176.700 177.160 -0.460 RESID 67 (V): CA 66.600 66.600 65.574 1.026 RESID 67 (V): CB 31.700 31.700 31.910 -0.209 RESID 67 (V): H 9.150 9.150 8.952 0.198 RESID 68 (D): N 118.800 118.800 119.062 -0.262 RESID 68 (D): HA 4.450 4.450 4.355 0.095 RESID 68 (D): C 178.700 178.700 178.388 0.312 RESID 68 (D): CA 57.300 57.300 57.891 -0.591 RESID 68 (D): CB 40.700 40.700 40.559 0.141 RESID 68 (D): H 8.320 8.320 8.565 -0.245 RESID 69 (T): N 114.500 114.500 115.896 -1.396 RESID 69 (T): HA 3.910 3.910 4.018 -0.108 RESID 69 (T): C 175.500 175.500 176.412 -0.912 RESID 69 (T): CA 65.600 65.600 66.308 -0.708 RESID 69 (T): CB 68.900 68.900 68.837 0.063 RESID 69 (T): H 7.710 7.710 7.499 0.211 RESID 70 (F): N 122.800 122.800 122.268 0.532 RESID 70 (F): HA 4.320 4.320 3.955 0.365 RESID 70 (F): C 176.000 176.000 176.990 -0.990 RESID 70 (F): CA 60.500 60.500 61.324 -0.824 RESID 70 (F): CB 39.100 39.100 39.114 -0.014 RESID 70 (F): H 7.680 7.680 8.157 -0.477 RESID 71 (E): N 118.400 118.400 118.641 -0.241 RESID 71 (E): HA 3.370 3.370 3.780 -0.410 RESID 71 (E): C 179.900 179.900 179.222 0.678 RESID 71 (E): CA 60.200 60.200 59.768 0.432 RESID 71 (E): CB 29.200 29.200 29.386 -0.186 RESID 71 (E): H 8.660 8.660 8.320 0.340 RESID 72 (R): N 119.500 119.500 117.648 1.852 RESID 72 (R): HA 4.160 4.160 4.334 -0.174 RESID 72 (R): C 179.200 179.200 178.314 0.886 RESID 72 (R): CA 59.100 59.100 58.882 0.218 RESID 72 (R): CB 30.100 30.100 29.864 0.236 RESID 72 (R): H 7.960 7.960 8.148 -0.188 RESID 73 (N): N 119.900 119.900 119.082 0.818 RESID 73 (N): HA 4.510 4.510 4.565 -0.055 RESID 73 (N): C 178.100 178.100 178.017 0.083 RESID 73 (N): CA 55.500 55.500 55.572 -0.072 RESID 73 (N): CB 37.400 37.400 37.977 -0.577 RESID 73 (N): H 8.610 8.610 7.780 0.830 RESID 74 (L): N 121.900 121.900 122.164 -0.264 RESID 74 (L): HA 4.250 4.250 4.286 -0.036 RESID 74 (L): C 179.100 179.100 178.012 1.088 RESID 74 (L): CA 58.300 58.300 58.546 -0.246 RESID 74 (L): CB 41.800 41.800 41.749 0.051 RESID 74 (L): H 8.720 8.720 8.223 0.497 RESID 75 (E): N 120.700 120.700 117.348 3.352 RESID 75 (E): HA 4.110 4.110 3.949 0.161 RESID 75 (E): C 178.900 178.900 179.062 -0.162 RESID 75 (E): CA 59.900 59.900 59.369 0.531 RESID 75 (E): CB 29.300 29.300 28.924 0.376 RESID 75 (E): H 8.070 8.070 8.396 -0.326 RESID 76 (T): N 115.700 115.700 117.427 -1.727 RESID 76 (T): HA 4.000 4.000 4.277 -0.277 RESID 76 (T): C 176.600 176.600 176.753 -0.153 RESID 76 (T): CA 66.500 66.500 66.107 0.393 RESID 76 (T): CB 69.000 69.000 68.837 0.163 RESID 76 (T): H 8.400 8.400 7.684 0.716 RESID 77 (L): N 122.200 122.200 123.233 -1.033 RESID 77 (L): HA 4.260 4.260 4.301 -0.041 RESID 77 (L): C 179.200 179.200 178.930 0.270 RESID 77 (L): CA 57.300 57.300 58.094 -0.794 RESID 77 (L): CB 41.900 41.900 41.661 0.239 RESID 77 (L): H 8.330 8.330 8.243 0.087 RESID 78 (Q): N 115.700 115.700 117.151 -1.451 RESID 78 (Q): HA 3.880 3.880 3.863 0.017 RESID 78 (Q): C 177.600 177.600 178.346 -0.746 RESID 78 (Q): CA 61.300 61.300 59.326 1.974 RESID 78 (Q): CB 29.400 29.400 28.582 0.818 RESID 78 (Q): H 8.200 8.200 8.362 -0.162 RESID 79 (Q): N 118.400 118.400 118.193 0.207 RESID 79 (Q): HA 4.140 4.140 4.043 0.097 RESID 79 (Q): C 180.000 180.000 178.656 1.344 RESID 79 (Q): CA 59.200 59.200 58.483 0.717 RESID 79 (Q): CB 28.200 28.200 28.305 -0.105 RESID 79 (Q): H 7.980 7.980 7.890 0.090 RESID 80 (E): N 121.700 121.700 120.645 1.055 RESID 80 (E): HA 4.050 4.050 4.117 -0.067 RESID 80 (E): C 178.800 178.800 178.580 0.220 RESID 80 (E): CA 59.300 59.300 58.521 0.779 RESID 80 (E): CB 29.600 29.600 29.664 -0.064 RESID 80 (E): H 8.400 8.400 7.857 0.543 RESID 81 (L): N 117.200 117.200 117.984 -0.784 RESID 81 (L): HA 4.300 4.300 4.203 0.097 RESID 81 (L): C 177.400 177.400 178.150 -0.750 RESID 81 (L): CA 55.100 55.100 55.736 -0.636 RESID 81 (L): CB 42.800 42.800 42.230 0.570 RESID 81 (L): H 8.120 8.120 7.998 0.122 RESID 82 (G): N 108.900 108.900 106.434 2.466 RESID 82 (G): C 174.600 174.600 174.753 -0.153 RESID 82 (G): CA 46.300 46.300 45.284 1.016 RESID 82 (G): H 7.840 7.840 7.547 0.293 RESID 83 (I): N 121.900 121.900 124.534 -2.634 RESID 83 (I): HA 4.000 4.000 3.943 0.057 RESID 83 (I): C 175.300 175.300 174.829 0.471 RESID 83 (I): CA 61.500 61.500 62.190 -0.690 RESID 83 (I): CB 37.800 37.800 36.500 1.300 RESID 83 (I): H 8.250 8.250 7.796 0.454 RESID 84 (E): N 126.600 126.600 124.965 1.635 RESID 84 (E): HA 4.500 4.500 4.667 -0.167 RESID 84 (E): C 177.400 177.400 176.940 0.460 RESID 84 (E): CA 55.300 55.300 54.218 1.082 RESID 84 (E): CB 32.600 32.600 32.600 0.000 RESID 84 (E): H 8.760 8.760 7.742 1.018 RESID 85 (G): N 109.400 109.400 112.565 -3.165 RESID 85 (G): C 176.600 176.600 175.937 0.663 RESID 85 (G): CA 47.400 47.400 46.803 0.597 RESID 85 (G): H 8.870 8.870 8.840 0.030 RESID 86 (E): N 123.900 123.900 124.886 -0.986 RESID 86 (E): HA 4.250 4.250 4.107 0.143 RESID 86 (E): C 176.200 176.200 177.245 -1.045 RESID 86 (E): CA 57.800 57.800 58.309 -0.509 RESID 86 (E): CB 29.100 29.100 29.524 -0.424 RESID 86 (E): H 9.240 9.240 8.778 0.462 RESID 87 (N): N 115.900 115.900 115.646 0.254 RESID 87 (N): HA 4.830 4.830 4.694 0.136 RESID 87 (N): C 174.600 174.600 175.475 -0.875 RESID 87 (N): CA 53.200 53.200 53.845 -0.645 RESID 87 (N): CB 39.400 39.400 38.832 0.568 RESID 87 (N): H 8.050 8.050 7.786 0.264 RESID 88 (R): N 119.300 119.300 120.288 -0.988 RESID 88 (R): HA 4.050 4.050 4.117 -0.067 RESID 88 (R): C 176.600 176.600 176.278 0.322 RESID 88 (R): CA 56.600 56.600 56.254 0.346 RESID 88 (R): CB 30.600 30.600 30.341 0.259 RESID 88 (R): H 7.230 7.230 7.511 -0.281 RESID 89 (V): N 124.700 124.700 125.019 -0.319 RESID 89 (V): HA 4.290 4.290 4.212 0.078 RESID 89 (V): CA 60.000 60.000 59.733 0.266 RESID 89 (V): CB 33.100 33.100 31.280 1.819 RESID 89 (V): H 8.780 8.780 8.305 0.475 RESID 90 (P): HA 4.510 4.510 4.477 0.033 RESID 90 (P): C 175.100 175.100 175.275 -0.175 RESID 90 (P): CA 63.100 63.100 62.847 0.253 RESID 90 (P): CB 32.600 32.600 32.206 0.394 RESID 91 (V): N 121.600 121.600 123.337 -1.737 RESID 91 (V): HA 4.810 4.810 4.727 0.083 RESID 91 (V): C 176.100 176.100 175.651 0.449 RESID 91 (V): CA 61.300 61.300 60.929 0.371 RESID 91 (V): CB 34.200 34.200 32.940 1.260 RESID 91 (V): H 8.030 8.030 8.204 -0.174 RESID 92 (V): N 124.800 124.800 128.704 -3.904 RESID 92 (V): HA 4.540 4.540 4.123 0.417 RESID 92 (V): C 173.600 173.600 175.016 -1.416 RESID 92 (V): CA 59.700 59.700 61.069 -1.369 RESID 92 (V): CB 34.900 34.900 32.041 2.859 RESID 92 (V): H 8.640 8.640 8.337 0.303 RESID 93 (Y): N 124.700 124.700 127.266 -2.566 RESID 93 (Y): HA 4.930 4.930 4.329 0.601 RESID 93 (Y): C 175.700 175.700 175.979 -0.279 RESID 93 (Y): CA 57.400 57.400 57.953 -0.553 RESID 93 (Y): CB 38.500 38.500 37.046 1.454 RESID 93 (Y): H 8.800 8.800 8.241 0.559 RESID 94 (I): N 123.100 123.100 125.831 -2.731 RESID 94 (I): HA 4.510 4.510 4.128 0.382 RESID 94 (I): C 173.700 173.700 175.324 -1.624 RESID 94 (I): CA 59.200 59.200 60.115 -0.915 RESID 94 (I): CB 41.500 41.500 38.232 3.268 RESID 94 (I): H 9.000 9.000 8.226 0.774 RESID 95 (A): N 128.000 128.000 129.739 -1.739 RESID 95 (A): HA 4.990 4.990 4.552 0.438 RESID 95 (A): C 177.000 177.000 176.937 0.063 RESID 95 (A): CA 50.500 50.500 50.840 -0.340 RESID 95 (A): CB 20.400 20.400 20.586 -0.186 RESID 95 (A): H 8.450 8.450 8.304 0.146 RESID 96 (E): N 122.200 122.200 124.878 -2.678 RESID 96 (E): HA 4.520 4.520 4.115 0.405 RESID 96 (E): C 176.000 176.000 177.294 -1.294 RESID 96 (E): CA 55.500 55.500 58.024 -2.524 RESID 96 (E): CB 32.800 32.800 29.903 2.897 RESID 96 (E): H 8.850 8.850 8.545 0.305 RESID 97 (S): N 118.600 118.600 114.187 4.413 RESID 97 (S): HA 4.430 4.430 4.557 -0.127 RESID 97 (S): C 174.200 174.200 174.174 0.026 RESID 97 (S): CA 58.500 58.500 58.758 -0.258 RESID 97 (S): CB 63.800 63.800 63.122 0.678 RESID 97 (S): H 8.650 8.650 8.240 0.410 RESID 98 (D): N 123.200 123.200 121.477 1.723 RESID 98 (D): HA 4.670 4.670 4.562 0.108 RESID 98 (D): C 175.500 175.500 176.534 -1.034 RESID 98 (D): CA 54.400 54.400 54.696 -0.295 RESID 98 (D): CB 41.400 41.400 41.260 0.140 RESID 98 (D): H 8.500 8.500 7.977 0.523 N HA C CA CB H RESID 10 (H): ----- 0.251 1.900 1.507 -0.534 ----- RESID 11 (M): 2.350 0.255 1.602 -0.329 -0.332 -0.080 RESID 12 (K): -3.142 -0.275 0.230 0.146 -0.460 -0.229 RESID 13 (R): 1.906 -0.328 1.429 1.195 -2.119 0.202 RESID 14 (S): -0.575 0.078 -0.943 -0.443 1.431 -0.523 RESID 15 (G): -2.734 ----- -0.329 -1.033 ----- -0.181 RESID 16 (R): -0.447 -0.005 -2.704 0.564 1.309 -0.102 RESID 17 (E): 0.673 -1.039 0.349 -1.630 0.975 -0.313 RESID 18 (I): 0.383 0.307 -0.944 0.088 1.425 0.381 RESID 19 (T): -2.454 0.167 -0.153 -0.203 0.460 0.113 RESID 20 (W): -1.651 0.036 -0.592 -0.632 -0.240 0.435 RESID 21 (K): -2.130 -0.280 -0.169 0.210 0.528 -0.039 RESID 22 (D): -0.244 -0.053 -0.318 -0.475 0.550 -0.017 RESID 23 (F): -1.809 -0.168 0.758 -0.332 -1.130 0.535 RESID 24 (V): 1.836 -0.151 0.450 -0.071 0.926 0.372 RESID 25 (N): -1.083 -0.172 -0.871 0.245 0.292 0.370 RESID 26 (N): -3.664 0.113 -0.092 -1.177 0.176 0.695 RESID 27 (Y): -3.034 0.189 -0.645 -1.124 0.365 -0.131 RESID 28 (L): 1.317 -0.015 0.882 0.488 0.015 -0.002 RESID 29 (S): -5.861 -0.050 -1.418 -0.752 0.047 -0.214 RESID 30 (K): -1.323 0.041 0.840 -0.726 0.270 -0.601 RESID 31 (G): -1.685 ----- -0.142 1.085 ----- -0.013 RESID 32 (V): -4.328 0.345 -0.821 -2.111 0.107 -0.590 RESID 33 (V): 2.652 -0.029 -0.865 1.434 -0.066 0.714 RESID 34 (D): 2.329 0.158 -0.094 -1.403 0.547 0.287 RESID 35 (R): -1.493 -0.166 -1.081 0.597 -0.430 -0.224 RESID 36 (L): -2.248 -0.210 -1.224 -0.570 0.668 -0.392 RESID 37 (E): -4.432 0.299 -1.353 -1.812 1.462 0.024 RESID 38 (V): -1.729 0.034 0.252 0.326 0.143 0.777 RESID 39 (V): 2.090 0.560 0.277 -0.706 0.270 1.230 RESID 40 (N): 0.750 0.201 -1.409 -0.085 0.604 0.545 RESID 41 (K): -1.492 -0.480 -0.870 -0.078 -0.418 1.406 RESID 42 (R): -2.412 0.460 -0.870 -1.449 1.870 0.629 RESID 43 (F): 3.041 0.122 -1.456 -0.583 -0.142 0.229 RESID 44 (V): 2.670 0.649 0.091 -0.997 -0.464 0.550 RESID 45 (R): -2.258 0.355 0.348 -0.010 1.218 0.941 RESID 46 (V): -2.146 0.025 -0.232 -0.137 2.684 0.108 RESID 47 (T): -3.673 -0.059 0.717 -0.114 -0.779 -0.101 RESID 48 (F): 1.384 0.496 -0.891 -0.208 0.155 0.194 RESID 49 (T): 5.286 -0.172 ----- 0.379 0.964 0.085 RESID 50 (P): ----- 0.163 -0.061 0.157 1.214 ----- RESID 51 (G): -2.411 ----- 0.351 0.373 ----- -0.057 RESID 52 (K): -2.463 0.338 -0.926 -2.674 -0.623 -0.033 RESID 53 (T): -0.440 -0.264 ----- 1.655 0.373 -0.247 RESID 54 (P): ----- -0.210 -0.628 1.188 -0.318 ----- RESID 55 (V): 0.200 0.215 -0.659 -1.372 0.550 -0.026 RESID 56 (D): 2.037 0.199 -0.450 -0.759 -0.280 -0.062 RESID 57 (G): 1.211 ----- -0.903 0.766 ----- 0.229 RESID 58 (Q): 4.279 0.636 1.235 -0.688 3.737 0.168 RESID 59 (Y): 1.575 0.426 0.800 -2.723 0.788 0.599 RESID 60 (V): -0.376 0.140 -0.150 0.324 -0.859 -0.036 RESID 61 (W): 1.336 0.498 -0.826 -0.697 0.204 -0.301 RESID 62 (F): -2.542 0.177 1.144 -1.348 0.591 0.229 RESID 63 (N): 0.517 0.035 1.071 0.842 1.390 0.652 RESID 64 (I): -2.704 -0.120 -0.251 0.428 1.301 -0.449 RESID 65 (G): 3.075 ----- -0.499 0.151 ----- 0.068 RESID 66 (S): -4.644 -0.136 0.233 0.619 1.140 -0.333 RESID 67 (V): -2.664 0.029 -0.460 1.026 -0.209 0.198 RESID 68 (D): -0.262 0.095 0.312 -0.591 0.141 -0.245 RESID 69 (T): -1.396 -0.108 -0.912 -0.708 0.063 0.211 RESID 70 (F): 0.532 0.365 -0.990 -0.824 -0.014 -0.477 RESID 71 (E): -0.241 -0.410 0.678 0.432 -0.186 0.340 RESID 72 (R): 1.852 -0.174 0.886 0.218 0.236 -0.188 RESID 73 (N): 0.818 -0.055 0.083 -0.072 -0.577 0.830 RESID 74 (L): -0.264 -0.036 1.088 -0.246 0.051 0.497 RESID 75 (E): 3.352 0.161 -0.162 0.531 0.376 -0.326 RESID 76 (T): -1.727 -0.277 -0.153 0.393 0.163 0.716 RESID 77 (L): -1.033 -0.041 0.270 -0.794 0.239 0.087 RESID 78 (Q): -1.451 0.017 -0.746 1.974 0.818 -0.162 RESID 79 (Q): 0.207 0.097 1.344 0.717 -0.105 0.090 RESID 80 (E): 1.055 -0.067 0.220 0.779 -0.064 0.543 RESID 81 (L): -0.784 0.097 -0.750 -0.636 0.570 0.122 RESID 82 (G): 2.466 ----- -0.153 1.016 ----- 0.293 RESID 83 (I): -2.634 0.057 0.471 -0.690 1.300 0.454 RESID 84 (E): 1.635 -0.167 0.460 1.082 0.000 1.018 RESID 85 (G): -3.165 ----- 0.663 0.597 ----- 0.030 RESID 86 (E): -0.986 0.143 -1.045 -0.509 -0.424 0.462 RESID 87 (N): 0.254 0.136 -0.875 -0.645 0.568 0.264 RESID 88 (R): -0.988 -0.067 0.322 0.346 0.259 -0.281 RESID 89 (V): -0.319 0.078 ----- 0.266 1.819 0.475 RESID 90 (P): ----- 0.033 -0.175 0.253 0.394 ----- RESID 91 (V): -1.737 0.083 0.449 0.371 1.260 -0.174 RESID 92 (V): -3.904 0.417 -1.416 -1.369 2.859 0.303 RESID 93 (Y): -2.566 0.601 -0.279 -0.553 1.454 0.559 RESID 94 (I): -2.731 0.382 -1.624 -0.915 3.268 0.774 RESID 95 (A): -1.739 0.438 0.063 -0.340 -0.186 0.146 RESID 96 (E): -2.678 0.405 -1.294 -2.524 2.897 0.305 RESID 97 (S): 4.413 -0.127 0.026 -0.258 0.678 0.410 RESID 98 (D): 1.723 0.108 -1.034 -0.295 0.140 0.523 DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 85 Average Difference: 0.538 +/- 2.294 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 82 Average Difference: -0.071 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 86 Average Difference: 0.182 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 90 Average Difference: 0.198 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 82 Average Difference: -0.480 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 85 Average Difference: -0.180 +/- 0.411 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 45.498 -1.998 RESID 10 (H): HA 4.590 4.590 4.569 0.021 RESID 10 (H): C 175.500 175.500 174.843 0.657 RESID 10 (H): CA 56.500 56.500 55.835 0.665 RESID 10 (H): CB 30.200 30.200 29.706 0.494 RESID 11 (M): N 120.900 120.900 120.724 0.176 RESID 11 (M): HA 4.290 4.290 3.779 0.511 RESID 11 (M): C 176.300 176.300 174.862 1.438 RESID 11 (M): CA 55.900 55.900 55.377 0.523 RESID 11 (M): CB 32.700 32.700 33.370 -0.670 RESID 11 (M): H 8.210 8.210 7.356 0.854 RESID 12 (K): N 122.100 122.100 126.980 -4.880 RESID 12 (K): HA 4.130 4.130 4.841 -0.711 RESID 12 (K): C 176.700 176.700 176.127 0.573 RESID 12 (K): CA 56.800 56.800 55.335 1.465 RESID 12 (K): CB 32.800 32.800 32.614 0.186 RESID 12 (K): H 8.300 8.300 8.406 -0.106 RESID 13 (R): N 121.500 121.500 122.510 -1.010 RESID 13 (R): HA 4.270 4.270 4.324 -0.054 RESID 13 (R): C 176.200 176.200 176.296 -0.096 RESID 13 (R): CA 56.200 56.200 57.603 -1.403 RESID 13 (R): CB 30.800 30.800 30.993 -0.193 RESID 13 (R): H 8.160 8.160 8.463 -0.303 RESID 14 (S): N 116.700 116.700 113.267 3.433 RESID 14 (S): HA 4.530 4.530 4.358 0.172 RESID 14 (S): C 173.600 173.600 173.145 0.455 RESID 14 (S): CA 58.300 58.300 58.035 0.265 RESID 14 (S): CB 64.100 64.100 63.085 1.015 RESID 14 (S): H 8.160 8.160 7.958 0.202 RESID 15 (G): N 109.300 109.300 111.764 -2.464 RESID 15 (G): C 173.000 173.000 173.289 -0.289 RESID 15 (G): CA 44.700 44.700 44.618 0.082 RESID 15 (G): H 8.100 8.100 7.755 0.345 RESID 16 (R): N 122.300 122.300 123.785 -1.485 RESID 16 (R): HA 4.530 4.530 4.955 -0.425 RESID 16 (R): C 173.200 173.200 174.915 -1.715 RESID 16 (R): CA 55.300 55.300 53.268 2.032 RESID 16 (R): CB 32.900 32.900 31.609 1.291 RESID 16 (R): H 8.460 8.460 8.014 0.446 RESID 17 (E): N 126.800 126.800 126.546 0.254 RESID 17 (E): HA 3.220 3.220 4.013 -0.793 RESID 17 (E): C 177.000 177.000 175.983 1.017 RESID 17 (E): CA 55.000 55.000 55.833 -0.833 RESID 17 (E): CB 30.100 30.100 30.078 0.022 RESID 17 (E): H 8.190 8.190 8.610 -0.420 RESID 18 (I): N 122.600 122.600 121.138 1.462 RESID 18 (I): HA 4.960 4.960 4.673 0.287 RESID 18 (I): C 174.600 174.600 174.514 0.086 RESID 18 (I): CA 59.200 59.200 58.789 0.410 RESID 18 (I): CB 41.900 41.900 41.871 0.029 RESID 18 (I): H 8.870 8.870 8.675 0.195 RESID 19 (T): N 108.700 108.700 110.493 -1.793 RESID 19 (T): HA 4.760 4.760 4.758 0.002 RESID 19 (T): C 175.400 175.400 175.350 0.050 RESID 19 (T): CA 59.800 59.800 59.619 0.181 RESID 19 (T): CB 72.100 72.100 71.994 0.106 RESID 19 (T): H 8.140 8.140 8.488 -0.348 RESID 20 (W): N 121.900 121.900 123.264 -1.364 RESID 20 (W): HA 3.900 3.900 3.593 0.307 RESID 20 (W): C 176.600 176.600 177.093 -0.493 RESID 20 (W): CA 60.000 60.000 60.752 -0.752 RESID 20 (W): CB 29.300 29.300 29.528 -0.228 RESID 20 (W): H 9.060 9.060 8.740 0.320 RESID 21 (K): N 116.900 116.900 118.906 -2.006 RESID 21 (K): HA 3.660 3.660 3.812 -0.152 RESID 21 (K): C 178.200 178.200 178.124 0.076 RESID 21 (K): CA 59.700 59.700 59.649 0.051 RESID 21 (K): CB 32.200 32.200 32.099 0.101 RESID 21 (K): H 8.320 8.320 8.250 0.070 RESID 22 (D): N 119.000 119.000 119.041 -0.041 RESID 22 (D): HA 4.270 4.270 4.383 -0.113 RESID 22 (D): C 178.500 178.500 178.627 -0.127 RESID 22 (D): CA 57.000 57.000 57.543 -0.543 RESID 22 (D): CB 41.300 41.300 40.639 0.661 RESID 22 (D): H 7.670 7.670 7.595 0.075 RESID 23 (F): N 120.000 120.000 121.793 -1.793 RESID 23 (F): HA 4.250 4.250 4.297 -0.047 RESID 23 (F): C 177.500 177.500 176.997 0.503 RESID 23 (F): CA 60.800 60.800 61.043 -0.243 RESID 23 (F): CB 37.600 37.600 38.767 -1.167 RESID 23 (F): H 8.430 8.430 7.904 0.526 RESID 24 (V): N 120.700 120.700 118.371 2.329 RESID 24 (V): HA 2.730 2.730 2.872 -0.142 RESID 24 (V): C 178.200 178.200 178.003 0.197 RESID 24 (V): CA 66.900 66.900 66.397 0.503 RESID 24 (V): CB 32.100 32.100 30.510 1.590 RESID 24 (V): H 8.250 8.250 7.931 0.319 RESID 25 (N): N 116.700 116.700 119.297 -2.597 RESID 25 (N): HA 4.200 4.200 4.396 -0.196 RESID 25 (N): C 176.200 176.200 177.405 -1.205 RESID 25 (N): CA 56.000 56.000 55.801 0.199 RESID 25 (N): CB 38.700 38.700 38.117 0.583 RESID 25 (N): H 8.260 8.260 7.829 0.431 RESID 26 (N): N 112.300 112.300 116.276 -3.976 RESID 26 (N): HA 4.600 4.600 4.531 0.069 RESID 26 (N): C 174.500 174.500 175.218 -0.718 RESID 26 (N): CA 53.600 53.600 55.081 -1.482 RESID 26 (N): CB 38.800 38.800 38.681 0.118 RESID 26 (N): H 8.490 8.490 8.020 0.470 RESID 27 (Y): N 113.700 113.700 117.223 -3.523 RESID 27 (Y): HA 4.830 4.830 4.622 0.208 RESID 27 (Y): C 176.500 176.500 176.944 -0.444 RESID 27 (Y): CA 58.200 58.200 59.973 -1.773 RESID 27 (Y): CB 39.300 39.300 39.106 0.194 RESID 27 (Y): H 7.000 7.000 7.358 -0.358 RESID 28 (L): N 122.700 122.700 121.174 1.526 RESID 28 (L): HA 3.830 3.830 3.836 -0.006 RESID 28 (L): C 179.700 179.700 178.944 0.756 RESID 28 (L): CA 58.300 58.300 57.717 0.583 RESID 28 (L): CB 41.400 41.400 41.217 0.183 RESID 28 (L): H 8.180 8.180 8.154 0.026 RESID 29 (S): N 109.300 109.300 115.145 -5.845 RESID 29 (S): HA 4.120 4.120 4.234 -0.114 RESID 29 (S): C 174.000 174.000 175.225 -1.225 RESID 29 (S): CA 60.300 60.300 60.885 -0.585 RESID 29 (S): CB 63.100 63.100 62.856 0.244 RESID 29 (S): H 7.940 7.940 8.063 -0.123 RESID 30 (K): N 117.200 117.200 118.788 -1.588 RESID 30 (K): HA 4.460 4.460 4.392 0.068 RESID 30 (K): C 177.200 177.200 176.576 0.624 RESID 30 (K): CA 54.800 54.800 55.625 -0.825 RESID 30 (K): CB 33.000 33.000 32.597 0.403 RESID 30 (K): H 6.680 6.680 7.216 -0.536 RESID 31 (G): N 107.100 107.100 107.881 -0.781 RESID 31 (G): C 175.700 175.700 175.350 0.350 RESID 31 (G): CA 47.400 47.400 46.269 1.131 RESID 31 (G): H 7.660 7.660 7.694 -0.034 RESID 32 (V): N 107.300 107.300 110.774 -3.474 RESID 32 (V): HA 4.630 4.630 4.469 0.161 RESID 32 (V): C 174.800 174.800 175.804 -1.004 RESID 32 (V): CA 60.800 60.800 61.827 -1.027 RESID 32 (V): CB 32.100 32.100 32.484 -0.384 RESID 32 (V): H 6.910 6.910 7.502 -0.592 RESID 33 (V): N 122.000 122.000 120.473 1.527 RESID 33 (V): HA 4.000 4.000 4.645 -0.645 RESID 33 (V): C 174.500 174.500 175.442 -0.942 RESID 33 (V): CA 63.300 63.300 61.410 1.890 RESID 33 (V): CB 32.100 32.100 32.198 -0.098 RESID 33 (V): H 8.180 8.180 7.596 0.584 RESID 34 (D): N 128.200 128.200 126.008 2.192 RESID 34 (D): HA 4.760 4.760 4.633 0.127 RESID 34 (D): C 175.400 175.400 175.389 0.011 RESID 34 (D): CA 55.300 55.300 56.207 -0.907 RESID 34 (D): CB 43.600 43.600 43.108 0.491 RESID 34 (D): H 9.150 9.150 8.850 0.300 RESID 35 (R): N 112.200 112.200 113.106 -0.906 RESID 35 (R): HA 4.620 4.620 4.751 -0.131 RESID 35 (R): C 172.900 172.900 173.850 -0.950 RESID 35 (R): CA 55.300 55.300 54.913 0.387 RESID 35 (R): CB 33.100 33.100 32.929 0.171 RESID 35 (R): H 7.440 7.440 7.316 0.124 RESID 36 (L): N 120.400 120.400 122.383 -1.983 RESID 36 (L): HA 5.020 5.020 5.273 -0.253 RESID 36 (L): C 174.800 174.800 175.781 -0.981 RESID 36 (L): CA 53.000 53.000 53.442 -0.442 RESID 36 (L): CB 43.900 43.900 43.884 0.016 RESID 36 (L): H 8.410 8.410 8.772 -0.362 RESID 37 (E): N 120.800 120.800 125.342 -4.542 RESID 37 (E): HA 4.930 4.930 4.265 0.665 RESID 37 (E): C 174.400 174.400 175.767 -1.367 RESID 37 (E): CA 53.300 53.300 55.346 -2.046 RESID 37 (E): CB 31.700 31.700 29.650 2.050 RESID 37 (E): H 8.470 8.470 8.376 0.094 RESID 38 (V): N 125.600 125.600 128.150 -2.550 RESID 38 (V): HA 4.010 4.010 3.945 0.065 RESID 38 (V): C 175.500 175.500 174.866 0.634 RESID 38 (V): CA 61.400 61.400 61.800 -0.400 RESID 38 (V): CB 30.800 30.800 31.095 -0.295 RESID 38 (V): H 9.130 9.130 8.520 0.610 RESID 39 (V): N 131.700 131.700 128.528 3.172 RESID 39 (V): HA 4.180 4.180 3.825 0.355 RESID 39 (V): C 175.600 175.600 175.988 -0.388 RESID 39 (V): CA 61.700 61.700 61.751 -0.051 RESID 39 (V): CB 30.800 30.800 29.924 0.876 RESID 39 (V): H 9.040 9.040 7.666 1.374 RESID 40 (N): N 125.000 125.000 124.980 0.020 RESID 40 (N): HA 4.460 4.460 4.255 0.205 RESID 40 (N): C 173.300 173.300 174.737 -1.437 RESID 40 (N): CA 54.100 54.100 54.715 -0.615 RESID 40 (N): CB 37.000 37.000 36.577 0.423 RESID 40 (N): H 9.060 9.060 9.018 0.042 RESID 41 (K): N 109.900 109.900 111.654 -1.754 RESID 41 (K): HA 3.240 3.240 3.795 -0.555 RESID 41 (K): C 175.000 175.000 175.783 -0.783 RESID 41 (K): CA 58.300 58.300 58.151 0.149 RESID 41 (K): CB 30.600 30.600 31.145 -0.545 RESID 41 (K): H 9.250 9.250 7.747 1.503 RESID 42 (R): N 115.800 115.800 117.862 -2.062 RESID 42 (R): HA 4.710 4.710 4.296 0.414 RESID 42 (R): C 174.900 174.900 176.028 -1.128 RESID 42 (R): CA 57.200 57.200 58.483 -1.283 RESID 42 (R): CB 34.200 34.200 32.431 1.769 RESID 42 (R): H 8.110 8.110 7.616 0.494 RESID 43 (F): N 115.100 115.100 111.989 3.111 RESID 43 (F): HA 5.160 5.160 5.162 -0.002 RESID 43 (F): C 171.200 171.200 172.825 -1.625 RESID 43 (F): CA 55.700 55.700 55.928 -0.228 RESID 43 (F): CB 41.100 41.100 41.652 -0.552 RESID 43 (F): H 7.610 7.610 7.369 0.241 RESID 44 (V): N 121.200 121.200 118.109 3.091 RESID 44 (V): HA 4.590 4.590 4.229 0.361 RESID 44 (V): C 174.600 174.600 174.415 0.185 RESID 44 (V): CA 59.800 59.800 60.382 -0.582 RESID 44 (V): CB 32.900 32.900 34.643 -1.743 RESID 44 (V): H 9.030 9.030 8.465 0.565 RESID 45 (R): N 125.000 125.000 127.655 -2.655 RESID 45 (R): HA 4.960 4.960 4.679 0.281 RESID 45 (R): C 175.400 175.400 175.420 -0.020 RESID 45 (R): CA 55.000 55.000 54.749 0.251 RESID 45 (R): CB 33.200 33.200 31.224 1.976 RESID 45 (R): H 9.320 9.320 8.470 0.850 RESID 46 (V): N 127.200 127.200 129.972 -2.772 RESID 46 (V): HA 4.110 4.110 4.045 0.065 RESID 46 (V): C 174.700 174.700 174.784 -0.084 RESID 46 (V): CA 62.200 62.200 62.630 -0.430 RESID 46 (V): CB 33.100 33.100 31.409 1.691 RESID 46 (V): H 8.770 8.770 8.861 -0.091 RESID 47 (T): N 120.800 120.800 124.600 -3.800 RESID 47 (T): HA 4.700 4.700 4.497 0.203 RESID 47 (T): C 174.500 174.500 173.713 0.787 RESID 47 (T): CA 61.300 61.300 62.062 -0.762 RESID 47 (T): CB 69.800 69.800 70.131 -0.331 RESID 47 (T): H 8.110 8.110 8.240 -0.130 RESID 48 (F): N 125.700 125.700 124.314 1.386 RESID 48 (F): HA 5.350 5.350 5.489 -0.139 RESID 48 (F): C 176.000 176.000 177.059 -1.059 RESID 48 (F): CA 57.300 57.300 56.542 0.758 RESID 48 (F): CB 41.400 41.400 40.150 1.250 RESID 48 (F): H 9.000 9.000 8.680 0.320 RESID 49 (T): N 118.900 118.900 115.376 3.524 RESID 49 (T): HA 4.330 4.330 4.690 -0.360 RESID 49 (T): CA 61.200 61.200 60.855 0.346 RESID 49 (T): CB 69.400 69.400 68.487 0.913 RESID 49 (T): H 8.620 8.620 8.746 -0.126 RESID 50 (P): HA 4.360 4.360 4.255 0.105 RESID 50 (P): C 177.700 177.700 177.089 0.611 RESID 50 (P): CA 64.500 64.500 64.029 0.471 RESID 50 (P): CB 31.800 31.800 30.535 1.264 RESID 51 (G): N 111.300 111.300 112.253 -0.953 RESID 51 (G): C 175.200 175.200 175.029 0.171 RESID 51 (G): CA 45.400 45.400 45.260 0.140 RESID 51 (G): H 8.880 8.880 8.292 0.588 RESID 52 (K): N 118.900 118.900 121.019 -2.119 RESID 52 (K): HA 4.570 4.570 4.598 -0.028 RESID 52 (K): C 175.800 175.800 176.444 -0.644 RESID 52 (K): CA 54.800 54.800 55.505 -0.705 RESID 52 (K): CB 32.600 32.600 33.507 -0.907 RESID 52 (K): H 8.110 8.110 8.110 -0.000 RESID 53 (T): N 114.700 114.700 119.082 -4.382 RESID 53 (T): HA 4.180 4.180 4.293 -0.113 RESID 53 (T): CA 60.400 60.400 61.764 -1.364 RESID 53 (T): CB 69.100 69.100 68.518 0.582 RESID 53 (T): H 7.700 7.700 7.548 0.152 RESID 54 (P): HA 4.410 4.410 4.376 0.034 RESID 54 (P): C 177.500 177.500 176.473 1.027 RESID 54 (P): CA 63.200 63.200 62.236 0.964 RESID 54 (P): CB 32.300 32.300 32.179 0.121 RESID 55 (V): N 119.300 119.300 117.711 1.589 RESID 55 (V): HA 4.000 4.000 3.766 0.234 RESID 55 (V): C 176.000 176.000 176.595 -0.595 RESID 55 (V): CA 63.300 63.300 64.316 -1.016 RESID 55 (V): CB 32.400 32.400 31.625 0.775 RESID 55 (V): H 8.190 8.190 8.151 0.039 RESID 56 (D): N 120.300 120.300 121.727 -1.427 RESID 56 (D): HA 4.570 4.570 4.704 -0.134 RESID 56 (D): C 177.000 177.000 176.396 0.604 RESID 56 (D): CA 54.300 54.300 54.129 0.171 RESID 56 (D): CB 40.700 40.700 39.441 1.260 RESID 56 (D): H 8.170 8.170 8.273 -0.103 RESID 57 (G): N 108.300 108.300 110.838 -2.538 RESID 57 (G): C 173.700 173.700 173.727 -0.027 RESID 57 (G): CA 45.800 45.800 44.853 0.947 RESID 57 (G): H 8.110 8.110 8.357 -0.247 RESID 58 (Q): N 118.900 118.900 121.031 -2.131 RESID 58 (Q): HA 4.500 4.500 4.585 -0.085 RESID 58 (Q): C 175.700 175.700 175.188 0.512 RESID 58 (Q): CA 56.200 56.200 54.401 1.799 RESID 58 (Q): CB 30.200 30.200 31.056 -0.856 RESID 58 (Q): H 8.070 8.070 7.762 0.308 RESID 59 (Y): N 118.800 118.800 121.722 -2.922 RESID 59 (Y): HA 5.130 5.130 4.806 0.324 RESID 59 (Y): C 177.500 177.500 174.825 2.675 RESID 59 (Y): CA 56.700 56.700 57.948 -1.248 RESID 59 (Y): CB 39.300 39.300 39.094 0.206 RESID 59 (Y): H 8.110 8.110 8.718 -0.608 RESID 60 (V): N 115.600 115.600 113.660 1.940 RESID 60 (V): HA 5.500 5.500 5.310 0.190 RESID 60 (V): C 174.700 174.700 175.379 -0.679 RESID 60 (V): CA 60.000 60.000 59.669 0.331 RESID 60 (V): CB 35.000 35.000 34.975 0.025 RESID 60 (V): H 8.250 8.250 7.994 0.256 RESID 61 (W): N 120.800 120.800 118.882 1.918 RESID 61 (W): HA 5.920 5.920 5.515 0.405 RESID 61 (W): C 172.700 172.700 173.444 -0.744 RESID 61 (W): CA 55.000 55.000 55.588 -0.588 RESID 61 (W): CB 32.900 32.900 32.483 0.417 RESID 61 (W): H 8.500 8.500 8.533 -0.033 RESID 62 (F): N 112.100 112.100 114.746 -2.646 RESID 62 (F): HA 5.040 5.040 4.901 0.139 RESID 62 (F): C 174.800 174.800 173.760 1.040 RESID 62 (F): CA 55.400 55.400 56.205 -0.805 RESID 62 (F): CB 41.900 41.900 41.428 0.472 RESID 62 (F): H 8.700 8.700 8.252 0.448 RESID 63 (N): N 120.800 120.800 121.336 -0.536 RESID 63 (N): HA 5.160 5.160 5.060 0.100 RESID 63 (N): C 175.800 175.800 175.276 0.524 RESID 63 (N): CA 54.100 54.100 54.140 -0.040 RESID 63 (N): CB 40.600 40.600 39.392 1.208 RESID 63 (N): H 9.340 9.340 8.941 0.399 RESID 64 (I): N 113.400 113.400 119.205 -5.805 RESID 64 (I): HA 4.650 4.650 4.509 0.141 RESID 64 (I): C 175.300 175.300 177.547 -2.247 RESID 64 (I): CA 60.100 60.100 61.655 -1.555 RESID 64 (I): CB 42.100 42.100 39.120 2.980 RESID 64 (I): H 7.820 7.820 8.103 -0.283 RESID 65 (G): N 110.700 110.700 109.516 1.184 RESID 65 (G): C 174.300 174.300 175.226 -0.926 RESID 65 (G): CA 45.800 45.800 46.589 -0.789 RESID 65 (G): H 8.570 8.570 8.308 0.262 RESID 66 (S): N 113.800 113.800 120.608 -6.808 RESID 66 (S): HA 4.730 4.730 4.619 0.111 RESID 66 (S): C 175.500 175.500 175.053 0.447 RESID 66 (S): CA 56.800 56.800 57.738 -0.938 RESID 66 (S): CB 64.500 64.500 62.214 2.286 RESID 66 (S): H 7.680 7.680 7.982 -0.302 RESID 67 (V): N 127.000 127.000 124.264 2.736 RESID 67 (V): HA 3.820 3.820 3.821 -0.001 RESID 67 (V): C 176.700 176.700 177.002 -0.302 RESID 67 (V): CA 66.600 66.600 66.161 0.439 RESID 67 (V): CB 31.700 31.700 31.287 0.413 RESID 67 (V): H 9.150 9.150 7.947 1.203 RESID 68 (D): N 118.800 118.800 118.203 0.597 RESID 68 (D): HA 4.450 4.450 4.392 0.058 RESID 68 (D): C 178.700 178.700 177.923 0.777 RESID 68 (D): CA 57.300 57.300 57.583 -0.283 RESID 68 (D): CB 40.700 40.700 39.269 1.431 RESID 68 (D): H 8.320 8.320 8.752 -0.432 RESID 69 (T): N 114.500 114.500 115.752 -1.252 RESID 69 (T): HA 3.910 3.910 4.079 -0.169 RESID 69 (T): C 175.500 175.500 176.282 -0.782 RESID 69 (T): CA 65.600 65.600 65.958 -0.358 RESID 69 (T): CB 68.900 68.900 68.254 0.646 RESID 69 (T): H 7.710 7.710 8.014 -0.304 RESID 70 (F): N 122.800 122.800 122.446 0.354 RESID 70 (F): HA 4.320 4.320 3.764 0.556 RESID 70 (F): C 176.000 176.000 176.898 -0.898 RESID 70 (F): CA 60.500 60.500 61.252 -0.752 RESID 70 (F): CB 39.100 39.100 38.791 0.309 RESID 70 (F): H 7.680 7.680 8.106 -0.426 RESID 71 (E): N 118.400 118.400 118.788 -0.388 RESID 71 (E): HA 3.370 3.370 3.450 -0.080 RESID 71 (E): C 179.900 179.900 178.968 0.932 RESID 71 (E): CA 60.200 60.200 59.741 0.459 RESID 71 (E): CB 29.200 29.200 29.416 -0.216 RESID 71 (E): H 8.660 8.660 8.099 0.561 RESID 72 (R): N 119.500 119.500 118.605 0.895 RESID 72 (R): HA 4.160 4.160 3.922 0.238 RESID 72 (R): C 179.200 179.200 178.714 0.486 RESID 72 (R): CA 59.100 59.100 59.952 -0.852 RESID 72 (R): CB 30.100 30.100 30.108 -0.008 RESID 72 (R): H 7.960 7.960 8.134 -0.174 RESID 73 (N): N 119.900 119.900 118.333 1.567 RESID 73 (N): HA 4.510 4.510 4.457 0.053 RESID 73 (N): C 178.100 178.100 177.374 0.726 RESID 73 (N): CA 55.500 55.500 55.870 -0.370 RESID 73 (N): CB 37.400 37.400 37.859 -0.459 RESID 73 (N): H 8.610 8.610 8.041 0.569 RESID 74 (L): N 121.900 121.900 121.981 -0.081 RESID 74 (L): HA 4.250 4.250 4.344 -0.094 RESID 74 (L): C 179.100 179.100 178.682 0.418 RESID 74 (L): CA 58.300 58.300 58.330 -0.030 RESID 74 (L): CB 41.800 41.800 41.819 -0.019 RESID 74 (L): H 8.720 8.720 8.070 0.650 RESID 75 (E): N 120.700 120.700 118.479 2.221 RESID 75 (E): HA 4.110 4.110 3.988 0.122 RESID 75 (E): C 178.900 178.900 179.291 -0.391 RESID 75 (E): CA 59.900 59.900 59.522 0.378 RESID 75 (E): CB 29.300 29.300 29.109 0.191 RESID 75 (E): H 8.070 8.070 8.428 -0.358 RESID 76 (T): N 115.700 115.700 116.809 -1.109 RESID 76 (T): HA 4.000 4.000 4.082 -0.082 RESID 76 (T): C 176.600 176.600 176.859 -0.259 RESID 76 (T): CA 66.500 66.500 66.084 0.416 RESID 76 (T): CB 69.000 69.000 68.725 0.275 RESID 76 (T): H 8.400 8.400 7.725 0.675 RESID 77 (L): N 122.200 122.200 122.829 -0.629 RESID 77 (L): HA 4.260 4.260 4.078 0.182 RESID 77 (L): C 179.200 179.200 178.281 0.919 RESID 77 (L): CA 57.300 57.300 58.132 -0.832 RESID 77 (L): CB 41.900 41.900 41.742 0.158 RESID 77 (L): H 8.330 8.330 8.388 -0.058 RESID 78 (Q): N 115.700 115.700 117.558 -1.858 RESID 78 (Q): HA 3.880 3.880 3.961 -0.081 RESID 78 (Q): C 177.600 177.600 178.683 -1.083 RESID 78 (Q): CA 61.300 61.300 59.038 2.262 RESID 78 (Q): CB 29.400 29.400 28.442 0.958 RESID 78 (Q): H 8.200 8.200 8.314 -0.114 RESID 79 (Q): N 118.400 118.400 118.692 -0.292 RESID 79 (Q): HA 4.140 4.140 4.025 0.115 RESID 79 (Q): C 180.000 180.000 178.346 1.654 RESID 79 (Q): CA 59.200 59.200 58.477 0.723 RESID 79 (Q): CB 28.200 28.200 28.479 -0.279 RESID 79 (Q): H 7.980 7.980 7.906 0.074 RESID 80 (E): N 121.700 121.700 118.756 2.944 RESID 80 (E): HA 4.050 4.050 4.143 -0.093 RESID 80 (E): C 178.800 178.800 178.694 0.106 RESID 80 (E): CA 59.300 59.300 58.535 0.765 RESID 80 (E): CB 29.600 29.600 29.249 0.351 RESID 80 (E): H 8.400 8.400 7.858 0.542 RESID 81 (L): N 117.200 117.200 117.710 -0.510 RESID 81 (L): HA 4.300 4.300 4.263 0.037 RESID 81 (L): C 177.400 177.400 177.427 -0.027 RESID 81 (L): CA 55.100 55.100 55.100 0.000 RESID 81 (L): CB 42.800 42.800 42.259 0.541 RESID 81 (L): H 8.120 8.120 7.894 0.226 RESID 82 (G): N 108.900 108.900 107.045 1.855 RESID 82 (G): C 174.600 174.600 175.029 -0.429 RESID 82 (G): CA 46.300 46.300 45.103 1.197 RESID 82 (G): H 7.840 7.840 7.367 0.473 RESID 83 (I): N 121.900 121.900 122.256 -0.356 RESID 83 (I): HA 4.000 4.000 3.869 0.131 RESID 83 (I): C 175.300 175.300 175.693 -0.393 RESID 83 (I): CA 61.500 61.500 60.797 0.703 RESID 83 (I): CB 37.800 37.800 36.105 1.695 RESID 83 (I): H 8.250 8.250 7.984 0.266 RESID 84 (E): N 126.600 126.600 127.957 -1.357 RESID 84 (E): HA 4.500 4.500 4.265 0.235 RESID 84 (E): C 177.400 177.400 178.131 -0.731 RESID 84 (E): CA 55.300 55.300 56.253 -0.953 RESID 84 (E): CB 32.600 32.600 30.976 1.624 RESID 84 (E): H 8.760 8.760 8.062 0.698 RESID 85 (G): N 109.400 109.400 109.421 -0.021 RESID 85 (G): C 176.600 176.600 175.451 1.149 RESID 85 (G): CA 47.400 47.400 46.724 0.676 RESID 85 (G): H 8.870 8.870 8.554 0.316 RESID 86 (E): N 123.900 123.900 120.028 3.872 RESID 86 (E): HA 4.250 4.250 4.172 0.078 RESID 86 (E): C 176.200 176.200 177.545 -1.345 RESID 86 (E): CA 57.800 57.800 58.329 -0.529 RESID 86 (E): CB 29.100 29.100 29.783 -0.683 RESID 86 (E): H 9.240 9.240 8.351 0.889 RESID 87 (N): N 115.900 115.900 115.865 0.035 RESID 87 (N): HA 4.830 4.830 4.700 0.130 RESID 87 (N): C 174.600 174.600 175.855 -1.255 RESID 87 (N): CA 53.200 53.200 53.962 -0.762 RESID 87 (N): CB 39.400 39.400 39.178 0.222 RESID 87 (N): H 8.050 8.050 7.685 0.365 RESID 88 (R): N 119.300 119.300 120.146 -0.846 RESID 88 (R): HA 4.050 4.050 4.212 -0.162 RESID 88 (R): C 176.600 176.600 176.297 0.303 RESID 88 (R): CA 56.600 56.600 56.610 -0.010 RESID 88 (R): CB 30.600 30.600 30.052 0.548 RESID 88 (R): H 7.230 7.230 7.657 -0.427 RESID 89 (V): N 124.700 124.700 127.691 -2.991 RESID 89 (V): HA 4.290 4.290 4.050 0.240 RESID 89 (V): CA 60.000 60.000 60.748 -0.749 RESID 89 (V): CB 33.100 33.100 31.987 1.113 RESID 89 (V): H 8.780 8.780 7.993 0.787 RESID 90 (P): HA 4.510 4.510 4.431 0.080 RESID 90 (P): C 175.100 175.100 175.831 -0.731 RESID 90 (P): CA 63.100 63.100 63.419 -0.319 RESID 90 (P): CB 32.600 32.600 32.384 0.216 RESID 91 (V): N 121.600 121.600 123.070 -1.470 RESID 91 (V): HA 4.810 4.810 4.323 0.487 RESID 91 (V): C 176.100 176.100 175.773 0.327 RESID 91 (V): CA 61.300 61.300 61.641 -0.341 RESID 91 (V): CB 34.200 34.200 32.614 1.586 RESID 91 (V): H 8.030 8.030 8.229 -0.199 RESID 92 (V): N 124.800 124.800 127.874 -3.074 RESID 92 (V): HA 4.540 4.540 4.288 0.252 RESID 92 (V): C 173.600 173.600 174.657 -1.057 RESID 92 (V): CA 59.700 59.700 60.900 -1.200 RESID 92 (V): CB 34.900 34.900 34.093 0.807 RESID 92 (V): H 8.640 8.640 8.554 0.086 RESID 93 (Y): N 124.700 124.700 123.249 1.451 RESID 93 (Y): HA 4.930 4.930 4.805 0.125 RESID 93 (Y): C 175.700 175.700 175.532 0.168 RESID 93 (Y): CA 57.400 57.400 57.303 0.097 RESID 93 (Y): CB 38.500 38.500 40.511 -2.011 RESID 93 (Y): H 8.800 8.800 8.433 0.367 RESID 94 (I): N 123.100 123.100 125.241 -2.141 RESID 94 (I): HA 4.510 4.510 4.380 0.130 RESID 94 (I): C 173.700 173.700 174.541 -0.841 RESID 94 (I): CA 59.200 59.200 59.574 -0.374 RESID 94 (I): CB 41.500 41.500 41.231 0.269 RESID 94 (I): H 9.000 9.000 8.627 0.373 RESID 95 (A): N 128.000 128.000 129.210 -1.210 RESID 95 (A): HA 4.990 4.990 4.933 0.057 RESID 95 (A): C 177.000 177.000 176.252 0.748 RESID 95 (A): CA 50.500 50.500 50.731 -0.231 RESID 95 (A): CB 20.400 20.400 19.963 0.437 RESID 95 (A): H 8.450 8.450 8.438 0.012 RESID 96 (E): N 122.200 122.200 124.284 -2.084 RESID 96 (E): HA 4.520 4.520 4.633 -0.113 RESID 96 (E): C 176.000 176.000 176.060 -0.060 RESID 96 (E): CA 55.500 55.500 54.141 1.359 RESID 96 (E): CB 32.800 32.800 32.468 0.332 RESID 96 (E): H 8.850 8.850 8.460 0.390 RESID 97 (S): N 118.600 118.600 121.433 -2.833 RESID 97 (S): HA 4.430 4.430 4.316 0.114 RESID 97 (S): C 174.200 174.200 174.501 -0.301 RESID 97 (S): CA 58.500 58.500 59.430 -0.930 RESID 97 (S): CB 63.800 63.800 63.249 0.551 RESID 97 (S): H 8.650 8.650 8.714 -0.064 RESID 98 (D): N 123.200 123.200 119.942 3.258 RESID 98 (D): HA 4.670 4.670 4.410 0.260 RESID 98 (D): C 175.500 175.500 176.339 -0.839 RESID 98 (D): CA 54.400 54.400 54.745 -0.345 RESID 98 (D): CB 41.400 41.400 40.073 1.327 RESID 98 (D): H 8.500 8.500 8.677 -0.177 N HA C CA CB H RESID 10 (H): ----- 0.021 0.657 0.665 0.494 ----- RESID 11 (M): 0.176 0.511 1.438 0.523 -0.670 0.854 RESID 12 (K): -4.880 -0.711 0.573 1.465 0.186 -0.106 RESID 13 (R): -1.010 -0.054 -0.096 -1.403 -0.193 -0.303 RESID 14 (S): 3.433 0.172 0.455 0.265 1.015 0.202 RESID 15 (G): -2.464 ----- -0.289 0.082 ----- 0.345 RESID 16 (R): -1.485 -0.425 -1.715 2.032 1.291 0.446 RESID 17 (E): 0.254 -0.793 1.017 -0.833 0.022 -0.420 RESID 18 (I): 1.462 0.287 0.086 0.410 0.029 0.195 RESID 19 (T): -1.793 0.002 0.050 0.181 0.106 -0.348 RESID 20 (W): -1.364 0.307 -0.493 -0.752 -0.228 0.320 RESID 21 (K): -2.006 -0.152 0.076 0.051 0.101 0.070 RESID 22 (D): -0.041 -0.113 -0.127 -0.543 0.661 0.075 RESID 23 (F): -1.793 -0.047 0.503 -0.243 -1.167 0.526 RESID 24 (V): 2.329 -0.142 0.197 0.503 1.590 0.319 RESID 25 (N): -2.597 -0.196 -1.205 0.199 0.583 0.431 RESID 26 (N): -3.976 0.069 -0.718 -1.482 0.118 0.470 RESID 27 (Y): -3.523 0.208 -0.444 -1.773 0.194 -0.358 RESID 28 (L): 1.526 -0.006 0.756 0.583 0.183 0.026 RESID 29 (S): -5.845 -0.114 -1.225 -0.585 0.244 -0.123 RESID 30 (K): -1.588 0.068 0.624 -0.825 0.403 -0.536 RESID 31 (G): -0.781 ----- 0.350 1.131 ----- -0.034 RESID 32 (V): -3.474 0.161 -1.004 -1.027 -0.384 -0.592 RESID 33 (V): 1.527 -0.645 -0.942 1.890 -0.098 0.584 RESID 34 (D): 2.192 0.127 0.011 -0.907 0.491 0.300 RESID 35 (R): -0.906 -0.131 -0.950 0.387 0.171 0.124 RESID 36 (L): -1.983 -0.253 -0.981 -0.442 0.016 -0.362 RESID 37 (E): -4.542 0.665 -1.367 -2.046 2.050 0.094 RESID 38 (V): -2.550 0.065 0.634 -0.400 -0.295 0.610 RESID 39 (V): 3.172 0.355 -0.388 -0.051 0.876 1.374 RESID 40 (N): 0.020 0.205 -1.437 -0.615 0.423 0.042 RESID 41 (K): -1.754 -0.555 -0.783 0.149 -0.545 1.503 RESID 42 (R): -2.062 0.414 -1.128 -1.283 1.769 0.494 RESID 43 (F): 3.111 -0.002 -1.625 -0.228 -0.552 0.241 RESID 44 (V): 3.091 0.361 0.185 -0.582 -1.743 0.565 RESID 45 (R): -2.655 0.281 -0.020 0.251 1.976 0.850 RESID 46 (V): -2.772 0.065 -0.084 -0.430 1.691 -0.091 RESID 47 (T): -3.800 0.203 0.787 -0.762 -0.331 -0.130 RESID 48 (F): 1.386 -0.139 -1.059 0.758 1.250 0.320 RESID 49 (T): 3.524 -0.360 ----- 0.346 0.913 -0.126 RESID 50 (P): ----- 0.105 0.611 0.471 1.264 ----- RESID 51 (G): -0.953 ----- 0.171 0.140 ----- 0.588 RESID 52 (K): -2.119 -0.028 -0.644 -0.705 -0.907 -0.000 RESID 53 (T): -4.382 -0.113 ----- -1.364 0.582 0.152 RESID 54 (P): ----- 0.034 1.027 0.964 0.121 ----- RESID 55 (V): 1.589 0.234 -0.595 -1.016 0.775 0.039 RESID 56 (D): -1.427 -0.134 0.604 0.171 1.260 -0.103 RESID 57 (G): -2.538 ----- -0.027 0.947 ----- -0.247 RESID 58 (Q): -2.131 -0.085 0.512 1.799 -0.856 0.308 RESID 59 (Y): -2.922 0.324 2.675 -1.248 0.206 -0.608 RESID 60 (V): 1.940 0.190 -0.679 0.331 0.025 0.256 RESID 61 (W): 1.918 0.405 -0.744 -0.588 0.417 -0.033 RESID 62 (F): -2.646 0.139 1.040 -0.805 0.472 0.448 RESID 63 (N): -0.536 0.100 0.524 -0.040 1.208 0.399 RESID 64 (I): -5.805 0.141 -2.247 -1.555 2.980 -0.283 RESID 65 (G): 1.184 ----- -0.926 -0.789 ----- 0.262 RESID 66 (S): -6.808 0.111 0.447 -0.938 2.286 -0.302 RESID 67 (V): 2.736 -0.001 -0.302 0.439 0.413 1.203 RESID 68 (D): 0.597 0.058 0.777 -0.283 1.431 -0.432 RESID 69 (T): -1.252 -0.169 -0.782 -0.358 0.646 -0.304 RESID 70 (F): 0.354 0.556 -0.898 -0.752 0.309 -0.426 RESID 71 (E): -0.388 -0.080 0.932 0.459 -0.216 0.561 RESID 72 (R): 0.895 0.238 0.486 -0.852 -0.008 -0.174 RESID 73 (N): 1.567 0.053 0.726 -0.370 -0.459 0.569 RESID 74 (L): -0.081 -0.094 0.418 -0.030 -0.019 0.650 RESID 75 (E): 2.221 0.122 -0.391 0.378 0.191 -0.358 RESID 76 (T): -1.109 -0.082 -0.259 0.416 0.275 0.675 RESID 77 (L): -0.629 0.182 0.919 -0.832 0.158 -0.058 RESID 78 (Q): -1.858 -0.081 -1.083 2.262 0.958 -0.114 RESID 79 (Q): -0.292 0.115 1.654 0.723 -0.279 0.074 RESID 80 (E): 2.944 -0.093 0.106 0.765 0.351 0.542 RESID 81 (L): -0.510 0.037 -0.027 0.000 0.541 0.226 RESID 82 (G): 1.855 ----- -0.429 1.197 ----- 0.473 RESID 83 (I): -0.356 0.131 -0.393 0.703 1.695 0.266 RESID 84 (E): -1.357 0.235 -0.731 -0.953 1.624 0.698 RESID 85 (G): -0.021 ----- 1.149 0.676 ----- 0.316 RESID 86 (E): 3.872 0.078 -1.345 -0.529 -0.683 0.889 RESID 87 (N): 0.035 0.130 -1.255 -0.762 0.222 0.365 RESID 88 (R): -0.846 -0.162 0.303 -0.010 0.548 -0.427 RESID 89 (V): -2.991 0.240 ----- -0.749 1.113 0.787 RESID 90 (P): ----- 0.080 -0.731 -0.319 0.216 ----- RESID 91 (V): -1.470 0.487 0.327 -0.341 1.586 -0.199 RESID 92 (V): -3.074 0.252 -1.057 -1.200 0.807 0.086 RESID 93 (Y): 1.451 0.125 0.168 0.097 -2.011 0.367 RESID 94 (I): -2.141 0.130 -0.841 -0.374 0.269 0.373 RESID 95 (A): -1.210 0.057 0.748 -0.231 0.437 0.012 RESID 96 (E): -2.084 -0.113 -0.060 1.359 0.332 0.390 RESID 97 (S): -2.833 0.114 -0.301 -0.930 0.551 -0.064 RESID 98 (D): 3.258 0.260 -0.839 -0.345 1.327 -0.177 DATA CS_STAT_INFO N RMS: 2.474 ppm Count: 85 Average Difference: 0.739 +/- 2.375 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 82 Average Difference: -0.048 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 86 Average Difference: 0.127 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 90 Average Difference: 0.137 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 82 Average Difference: -0.424 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 85 Average Difference: -0.183 +/- 0.431 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 45.457 -1.957 RESID 10 (H): HA 4.590 4.590 4.779 -0.189 RESID 10 (H): C 175.500 175.500 175.798 -0.298 RESID 10 (H): CA 56.500 56.500 55.386 1.114 RESID 10 (H): CB 30.200 30.200 30.450 -0.250 RESID 11 (M): N 120.900 120.900 119.142 1.758 RESID 11 (M): HA 4.290 4.290 3.993 0.297 RESID 11 (M): C 176.300 176.300 174.714 1.586 RESID 11 (M): CA 55.900 55.900 58.515 -2.615 RESID 11 (M): CB 32.700 32.700 31.343 1.357 RESID 11 (M): H 8.210 8.210 7.884 0.326 RESID 12 (K): N 122.100 122.100 121.198 0.902 RESID 12 (K): HA 4.130 4.130 4.276 -0.146 RESID 12 (K): C 176.700 176.700 176.190 0.510 RESID 12 (K): CA 56.800 56.800 55.800 1.000 RESID 12 (K): CB 32.800 32.800 31.020 1.780 RESID 12 (K): H 8.300 8.300 7.761 0.539 RESID 13 (R): N 121.500 121.500 127.117 -5.617 RESID 13 (R): HA 4.270 4.270 4.267 0.003 RESID 13 (R): C 176.200 176.200 175.834 0.366 RESID 13 (R): CA 56.200 56.200 56.125 0.075 RESID 13 (R): CB 30.800 30.800 29.498 1.302 RESID 13 (R): H 8.160 8.160 8.135 0.025 RESID 14 (S): N 116.700 116.700 118.169 -1.469 RESID 14 (S): HA 4.530 4.530 3.946 0.584 RESID 14 (S): C 173.600 173.600 173.947 -0.347 RESID 14 (S): CA 58.300 58.300 60.730 -2.430 RESID 14 (S): CB 64.100 64.100 62.170 1.929 RESID 14 (S): H 8.160 8.160 8.430 -0.270 RESID 15 (G): N 109.300 109.300 108.738 0.562 RESID 15 (G): C 173.000 173.000 173.784 -0.784 RESID 15 (G): CA 44.700 44.700 44.675 0.025 RESID 15 (G): H 8.100 8.100 7.916 0.184 RESID 16 (R): N 122.300 122.300 121.432 0.868 RESID 16 (R): HA 4.530 4.530 4.601 -0.071 RESID 16 (R): C 173.200 173.200 175.061 -1.861 RESID 16 (R): CA 55.300 55.300 55.236 0.063 RESID 16 (R): CB 32.900 32.900 31.401 1.500 RESID 16 (R): H 8.460 8.460 8.427 0.033 RESID 17 (E): N 126.800 126.800 127.322 -0.522 RESID 17 (E): HA 3.220 3.220 4.092 -0.872 RESID 17 (E): C 177.000 177.000 176.189 0.811 RESID 17 (E): CA 55.000 55.000 55.764 -0.764 RESID 17 (E): CB 30.100 30.100 30.091 0.009 RESID 17 (E): H 8.190 8.190 8.564 -0.374 RESID 18 (I): N 122.600 122.600 122.244 0.356 RESID 18 (I): HA 4.960 4.960 4.753 0.207 RESID 18 (I): C 174.600 174.600 174.768 -0.168 RESID 18 (I): CA 59.200 59.200 58.761 0.439 RESID 18 (I): CB 41.900 41.900 41.333 0.568 RESID 18 (I): H 8.870 8.870 8.616 0.254 RESID 19 (T): N 108.700 108.700 109.279 -0.579 RESID 19 (T): HA 4.760 4.760 4.727 0.033 RESID 19 (T): C 175.400 175.400 175.485 -0.085 RESID 19 (T): CA 59.800 59.800 60.087 -0.287 RESID 19 (T): CB 72.100 72.100 71.809 0.291 RESID 19 (T): H 8.140 8.140 7.977 0.163 RESID 20 (W): N 121.900 121.900 123.463 -1.563 RESID 20 (W): HA 3.900 3.900 4.124 -0.224 RESID 20 (W): C 176.600 176.600 177.277 -0.677 RESID 20 (W): CA 60.000 60.000 60.953 -0.953 RESID 20 (W): CB 29.300 29.300 29.780 -0.481 RESID 20 (W): H 9.060 9.060 8.817 0.243 RESID 21 (K): N 116.900 116.900 119.089 -2.189 RESID 21 (K): HA 3.660 3.660 3.860 -0.200 RESID 21 (K): C 178.200 178.200 178.367 -0.167 RESID 21 (K): CA 59.700 59.700 59.995 -0.295 RESID 21 (K): CB 32.200 32.200 32.105 0.095 RESID 21 (K): H 8.320 8.320 8.267 0.053 RESID 22 (D): N 119.000 119.000 119.146 -0.146 RESID 22 (D): HA 4.270 4.270 4.329 -0.059 RESID 22 (D): C 178.500 178.500 178.718 -0.218 RESID 22 (D): CA 57.000 57.000 57.863 -0.863 RESID 22 (D): CB 41.300 41.300 40.669 0.631 RESID 22 (D): H 7.670 7.670 7.588 0.082 RESID 23 (F): N 120.000 120.000 121.809 -1.809 RESID 23 (F): HA 4.250 4.250 4.364 -0.114 RESID 23 (F): C 177.500 177.500 176.636 0.864 RESID 23 (F): CA 60.800 60.800 60.950 -0.150 RESID 23 (F): CB 37.600 37.600 38.734 -1.135 RESID 23 (F): H 8.430 8.430 8.121 0.309 RESID 24 (V): N 120.700 120.700 118.425 2.275 RESID 24 (V): HA 2.730 2.730 2.832 -0.102 RESID 24 (V): C 178.200 178.200 177.993 0.207 RESID 24 (V): CA 66.900 66.900 66.345 0.555 RESID 24 (V): CB 32.100 32.100 30.517 1.583 RESID 24 (V): H 8.250 8.250 7.915 0.335 RESID 25 (N): N 116.700 116.700 117.378 -0.678 RESID 25 (N): HA 4.200 4.200 4.414 -0.214 RESID 25 (N): C 176.200 176.200 176.694 -0.494 RESID 25 (N): CA 56.000 56.000 55.439 0.561 RESID 25 (N): CB 38.700 38.700 38.177 0.523 RESID 25 (N): H 8.260 8.260 7.837 0.423 RESID 26 (N): N 112.300 112.300 115.418 -3.118 RESID 26 (N): HA 4.600 4.600 4.484 0.116 RESID 26 (N): C 174.500 174.500 174.870 -0.370 RESID 26 (N): CA 53.600 53.600 54.670 -1.070 RESID 26 (N): CB 38.800 38.800 39.019 -0.219 RESID 26 (N): H 8.490 8.490 7.684 0.806 RESID 27 (Y): N 113.700 113.700 116.977 -3.277 RESID 27 (Y): HA 4.830 4.830 4.628 0.202 RESID 27 (Y): C 176.500 176.500 176.969 -0.469 RESID 27 (Y): CA 58.200 58.200 59.063 -0.863 RESID 27 (Y): CB 39.300 39.300 38.921 0.379 RESID 27 (Y): H 7.000 7.000 7.163 -0.163 RESID 28 (L): N 122.700 122.700 121.894 0.806 RESID 28 (L): HA 3.830 3.830 3.778 0.052 RESID 28 (L): C 179.700 179.700 178.707 0.993 RESID 28 (L): CA 58.300 58.300 58.511 -0.211 RESID 28 (L): CB 41.400 41.400 41.721 -0.321 RESID 28 (L): H 8.180 8.180 7.914 0.266 RESID 29 (S): N 109.300 109.300 114.045 -4.745 RESID 29 (S): HA 4.120 4.120 4.176 -0.056 RESID 29 (S): C 174.000 174.000 175.855 -1.855 RESID 29 (S): CA 60.300 60.300 60.615 -0.315 RESID 29 (S): CB 63.100 63.100 62.904 0.196 RESID 29 (S): H 7.940 7.940 8.251 -0.311 RESID 30 (K): N 117.200 117.200 120.012 -2.812 RESID 30 (K): HA 4.460 4.460 4.368 0.092 RESID 30 (K): C 177.200 177.200 176.411 0.789 RESID 30 (K): CA 54.800 54.800 55.705 -0.905 RESID 30 (K): CB 33.000 33.000 32.437 0.563 RESID 30 (K): H 6.680 6.680 7.155 -0.475 RESID 31 (G): N 107.100 107.100 107.450 -0.350 RESID 31 (G): C 175.700 175.700 175.460 0.240 RESID 31 (G): CA 47.400 47.400 45.850 1.550 RESID 31 (G): H 7.660 7.660 7.655 0.005 RESID 32 (V): N 107.300 107.300 112.441 -5.141 RESID 32 (V): HA 4.630 4.630 4.473 0.157 RESID 32 (V): C 174.800 174.800 175.321 -0.521 RESID 32 (V): CA 60.800 60.800 61.468 -0.668 RESID 32 (V): CB 32.100 32.100 32.409 -0.309 RESID 32 (V): H 6.910 6.910 7.612 -0.702 RESID 33 (V): N 122.000 122.000 121.323 0.677 RESID 33 (V): HA 4.000 4.000 4.716 -0.716 RESID 33 (V): C 174.500 174.500 176.617 -2.117 RESID 33 (V): CA 63.300 63.300 61.676 1.624 RESID 33 (V): CB 32.100 32.100 32.183 -0.083 RESID 33 (V): H 8.180 8.180 7.640 0.540 RESID 34 (D): N 128.200 128.200 129.191 -0.991 RESID 34 (D): HA 4.760 4.760 4.590 0.170 RESID 34 (D): C 175.400 175.400 175.588 -0.188 RESID 34 (D): CA 55.300 55.300 56.827 -1.527 RESID 34 (D): CB 43.600 43.600 42.569 1.031 RESID 34 (D): H 9.150 9.150 9.128 0.022 RESID 35 (R): N 112.200 112.200 115.267 -3.067 RESID 35 (R): HA 4.620 4.620 4.764 -0.144 RESID 35 (R): C 172.900 172.900 173.695 -0.795 RESID 35 (R): CA 55.300 55.300 55.348 -0.048 RESID 35 (R): CB 33.100 33.100 33.831 -0.731 RESID 35 (R): H 7.440 7.440 7.447 -0.007 RESID 36 (L): N 120.400 120.400 122.679 -2.279 RESID 36 (L): HA 5.020 5.020 5.425 -0.405 RESID 36 (L): C 174.800 174.800 175.347 -0.547 RESID 36 (L): CA 53.000 53.000 53.510 -0.510 RESID 36 (L): CB 43.900 43.900 45.957 -2.057 RESID 36 (L): H 8.410 8.410 9.006 -0.596 RESID 37 (E): N 120.800 120.800 122.598 -1.798 RESID 37 (E): HA 4.930 4.930 4.897 0.033 RESID 37 (E): C 174.400 174.400 175.696 -1.296 RESID 37 (E): CA 53.300 53.300 54.684 -1.384 RESID 37 (E): CB 31.700 31.700 31.758 -0.058 RESID 37 (E): H 8.470 8.470 8.615 -0.145 RESID 38 (V): N 125.600 125.600 127.425 -1.825 RESID 38 (V): HA 4.010 4.010 3.802 0.208 RESID 38 (V): C 175.500 175.500 174.540 0.960 RESID 38 (V): CA 61.400 61.400 61.543 -0.143 RESID 38 (V): CB 30.800 30.800 30.708 0.092 RESID 38 (V): H 9.130 9.130 8.514 0.616 RESID 39 (V): N 131.700 131.700 128.375 3.325 RESID 39 (V): HA 4.180 4.180 3.827 0.353 RESID 39 (V): C 175.600 175.600 175.739 -0.139 RESID 39 (V): CA 61.700 61.700 61.408 0.291 RESID 39 (V): CB 30.800 30.800 30.062 0.738 RESID 39 (V): H 9.040 9.040 7.488 1.552 RESID 40 (N): N 125.000 125.000 126.140 -1.140 RESID 40 (N): HA 4.460 4.460 4.247 0.212 RESID 40 (N): C 173.300 173.300 174.529 -1.229 RESID 40 (N): CA 54.100 54.100 54.507 -0.407 RESID 40 (N): CB 37.000 37.000 37.003 -0.003 RESID 40 (N): H 9.060 9.060 8.886 0.174 RESID 41 (K): N 109.900 109.900 111.156 -1.256 RESID 41 (K): HA 3.240 3.240 3.574 -0.334 RESID 41 (K): C 175.000 175.000 176.014 -1.014 RESID 41 (K): CA 58.300 58.300 58.604 -0.304 RESID 41 (K): CB 30.600 30.600 31.194 -0.594 RESID 41 (K): H 9.250 9.250 7.714 1.536 RESID 42 (R): N 115.800 115.800 118.040 -2.240 RESID 42 (R): HA 4.710 4.710 4.256 0.454 RESID 42 (R): C 174.900 174.900 175.868 -0.968 RESID 42 (R): CA 57.200 57.200 58.583 -1.383 RESID 42 (R): CB 34.200 34.200 32.015 2.185 RESID 42 (R): H 8.110 8.110 7.508 0.602 RESID 43 (F): N 115.100 115.100 111.257 3.843 RESID 43 (F): HA 5.160 5.160 5.103 0.057 RESID 43 (F): C 171.200 171.200 172.732 -1.532 RESID 43 (F): CA 55.700 55.700 55.916 -0.216 RESID 43 (F): CB 41.100 41.100 41.578 -0.478 RESID 43 (F): H 7.610 7.610 7.256 0.354 RESID 44 (V): N 121.200 121.200 117.852 3.348 RESID 44 (V): HA 4.590 4.590 4.419 0.171 RESID 44 (V): C 174.600 174.600 174.268 0.332 RESID 44 (V): CA 59.800 59.800 60.330 -0.529 RESID 44 (V): CB 32.900 32.900 35.043 -2.143 RESID 44 (V): H 9.030 9.030 8.573 0.457 RESID 45 (R): N 125.000 125.000 126.848 -1.848 RESID 45 (R): HA 4.960 4.960 4.727 0.233 RESID 45 (R): C 175.400 175.400 175.218 0.182 RESID 45 (R): CA 55.000 55.000 54.439 0.561 RESID 45 (R): CB 33.200 33.200 32.586 0.614 RESID 45 (R): H 9.320 9.320 8.539 0.781 RESID 46 (V): N 127.200 127.200 129.218 -2.018 RESID 46 (V): HA 4.110 4.110 4.181 -0.070 RESID 46 (V): C 174.700 174.700 175.009 -0.309 RESID 46 (V): CA 62.200 62.200 62.469 -0.269 RESID 46 (V): CB 33.100 33.100 31.549 1.551 RESID 46 (V): H 8.770 8.770 8.625 0.145 RESID 47 (T): N 120.800 120.800 125.092 -4.292 RESID 47 (T): HA 4.700 4.700 4.649 0.051 RESID 47 (T): C 174.500 174.500 174.030 0.470 RESID 47 (T): CA 61.300 61.300 62.846 -1.546 RESID 47 (T): CB 69.800 69.800 69.448 0.352 RESID 47 (T): H 8.110 8.110 8.647 -0.537 RESID 48 (F): N 125.700 125.700 126.999 -1.299 RESID 48 (F): HA 5.350 5.350 4.986 0.364 RESID 48 (F): C 176.000 176.000 177.038 -1.038 RESID 48 (F): CA 57.300 57.300 55.359 1.941 RESID 48 (F): CB 41.400 41.400 39.001 2.399 RESID 48 (F): H 9.000 9.000 8.639 0.361 RESID 49 (T): N 118.900 118.900 120.246 -1.346 RESID 49 (T): HA 4.330 4.330 4.665 -0.335 RESID 49 (T): CA 61.200 61.200 60.492 0.709 RESID 49 (T): CB 69.400 69.400 68.541 0.859 RESID 49 (T): H 8.620 8.620 8.486 0.134 RESID 50 (P): HA 4.360 4.360 4.295 0.065 RESID 50 (P): C 177.700 177.700 178.593 -0.893 RESID 50 (P): CA 64.500 64.500 63.757 0.743 RESID 50 (P): CB 31.800 31.800 31.703 0.097 RESID 51 (G): N 111.300 111.300 115.056 -3.756 RESID 51 (G): C 175.200 175.200 175.391 -0.191 RESID 51 (G): CA 45.400 45.400 46.005 -0.605 RESID 51 (G): H 8.880 8.880 8.611 0.269 RESID 52 (K): N 118.900 118.900 122.131 -3.231 RESID 52 (K): HA 4.570 4.570 4.157 0.413 RESID 52 (K): C 175.800 175.800 176.862 -1.062 RESID 52 (K): CA 54.800 54.800 57.885 -3.085 RESID 52 (K): CB 32.600 32.600 33.217 -0.617 RESID 52 (K): H 8.110 8.110 7.989 0.121 RESID 53 (T): N 114.700 114.700 113.731 0.969 RESID 53 (T): HA 4.180 4.180 4.676 -0.496 RESID 53 (T): CA 60.400 60.400 59.271 1.129 RESID 53 (T): CB 69.100 69.100 70.579 -1.479 RESID 53 (T): H 7.700 7.700 7.583 0.117 RESID 54 (P): HA 4.410 4.410 4.417 -0.007 RESID 54 (P): C 177.500 177.500 177.256 0.244 RESID 54 (P): CA 63.200 63.200 62.780 0.420 RESID 54 (P): CB 32.300 32.300 32.171 0.129 RESID 55 (V): N 119.300 119.300 123.922 -4.622 RESID 55 (V): HA 4.000 4.000 3.820 0.180 RESID 55 (V): C 176.000 176.000 177.243 -1.243 RESID 55 (V): CA 63.300 63.300 64.124 -0.823 RESID 55 (V): CB 32.400 32.400 31.713 0.687 RESID 55 (V): H 8.190 8.190 8.490 -0.300 RESID 56 (D): N 120.300 120.300 119.160 1.140 RESID 56 (D): HA 4.570 4.570 4.548 0.022 RESID 56 (D): C 177.000 177.000 176.868 0.132 RESID 56 (D): CA 54.300 54.300 55.343 -1.043 RESID 56 (D): CB 40.700 40.700 40.959 -0.259 RESID 56 (D): H 8.170 8.170 8.245 -0.075 RESID 57 (G): N 108.300 108.300 107.887 0.413 RESID 57 (G): C 173.700 173.700 173.995 -0.295 RESID 57 (G): CA 45.800 45.800 44.875 0.925 RESID 57 (G): H 8.110 8.110 7.474 0.636 RESID 58 (Q): N 118.900 118.900 122.888 -3.988 RESID 58 (Q): HA 4.500 4.500 4.378 0.122 RESID 58 (Q): C 175.700 175.700 175.748 -0.048 RESID 58 (Q): CA 56.200 56.200 56.136 0.064 RESID 58 (Q): CB 30.200 30.200 29.665 0.535 RESID 58 (Q): H 8.070 8.070 8.374 -0.304 RESID 59 (Y): N 118.800 118.800 121.475 -2.675 RESID 59 (Y): HA 5.130 5.130 4.220 0.910 RESID 59 (Y): C 177.500 177.500 176.072 1.428 RESID 59 (Y): CA 56.700 56.700 59.326 -2.626 RESID 59 (Y): CB 39.300 39.300 38.508 0.792 RESID 59 (Y): H 8.110 8.110 8.883 -0.773 RESID 60 (V): N 115.600 115.600 116.148 -0.548 RESID 60 (V): HA 5.500 5.500 5.267 0.233 RESID 60 (V): C 174.700 174.700 175.138 -0.438 RESID 60 (V): CA 60.000 60.000 59.488 0.512 RESID 60 (V): CB 35.000 35.000 35.050 -0.050 RESID 60 (V): H 8.250 8.250 7.872 0.378 RESID 61 (W): N 120.800 120.800 118.702 2.098 RESID 61 (W): HA 5.920 5.920 5.418 0.502 RESID 61 (W): C 172.700 172.700 173.588 -0.888 RESID 61 (W): CA 55.000 55.000 55.465 -0.465 RESID 61 (W): CB 32.900 32.900 32.776 0.124 RESID 61 (W): H 8.500 8.500 8.408 0.092 RESID 62 (F): N 112.100 112.100 115.170 -3.070 RESID 62 (F): HA 5.040 5.040 4.839 0.201 RESID 62 (F): C 174.800 174.800 173.760 1.040 RESID 62 (F): CA 55.400 55.400 56.168 -0.768 RESID 62 (F): CB 41.900 41.900 41.660 0.241 RESID 62 (F): H 8.700 8.700 8.850 -0.150 RESID 63 (N): N 120.800 120.800 120.432 0.368 RESID 63 (N): HA 5.160 5.160 4.868 0.292 RESID 63 (N): C 175.800 175.800 175.070 0.730 RESID 63 (N): CA 54.100 54.100 53.214 0.886 RESID 63 (N): CB 40.600 40.600 39.538 1.062 RESID 63 (N): H 9.340 9.340 8.879 0.461 RESID 64 (I): N 113.400 113.400 116.881 -3.481 RESID 64 (I): HA 4.650 4.650 4.515 0.135 RESID 64 (I): C 175.300 175.300 177.235 -1.935 RESID 64 (I): CA 60.100 60.100 61.435 -1.335 RESID 64 (I): CB 42.100 42.100 39.347 2.753 RESID 64 (I): H 7.820 7.820 8.076 -0.256 RESID 65 (G): N 110.700 110.700 109.790 0.910 RESID 65 (G): C 174.300 174.300 175.434 -1.134 RESID 65 (G): CA 45.800 45.800 46.609 -0.809 RESID 65 (G): H 8.570 8.570 8.074 0.496 RESID 66 (S): N 113.800 113.800 121.419 -7.619 RESID 66 (S): HA 4.730 4.730 4.485 0.245 RESID 66 (S): C 175.500 175.500 175.155 0.345 RESID 66 (S): CA 56.800 56.800 58.312 -1.512 RESID 66 (S): CB 64.500 64.500 62.525 1.975 RESID 66 (S): H 7.680 7.680 8.076 -0.396 RESID 67 (V): N 127.000 127.000 126.472 0.528 RESID 67 (V): HA 3.820 3.820 3.752 0.068 RESID 67 (V): C 176.700 176.700 177.227 -0.527 RESID 67 (V): CA 66.600 66.600 66.097 0.503 RESID 67 (V): CB 31.700 31.700 31.877 -0.177 RESID 67 (V): H 9.150 9.150 7.816 1.334 RESID 68 (D): N 118.800 118.800 118.542 0.258 RESID 68 (D): HA 4.450 4.450 4.391 0.059 RESID 68 (D): C 178.700 178.700 178.467 0.233 RESID 68 (D): CA 57.300 57.300 58.436 -1.136 RESID 68 (D): CB 40.700 40.700 40.072 0.628 RESID 68 (D): H 8.320 8.320 8.789 -0.469 RESID 69 (T): N 114.500 114.500 116.673 -2.173 RESID 69 (T): HA 3.910 3.910 4.026 -0.116 RESID 69 (T): C 175.500 175.500 176.221 -0.721 RESID 69 (T): CA 65.600 65.600 65.977 -0.377 RESID 69 (T): CB 68.900 68.900 68.599 0.301 RESID 69 (T): H 7.710 7.710 7.297 0.413 RESID 70 (F): N 122.800 122.800 122.541 0.259 RESID 70 (F): HA 4.320 4.320 3.882 0.438 RESID 70 (F): C 176.000 176.000 177.078 -1.078 RESID 70 (F): CA 60.500 60.500 61.455 -0.955 RESID 70 (F): CB 39.100 39.100 39.003 0.097 RESID 70 (F): H 7.680 7.680 7.904 -0.224 RESID 71 (E): N 118.400 118.400 118.437 -0.037 RESID 71 (E): HA 3.370 3.370 3.810 -0.440 RESID 71 (E): C 179.900 179.900 179.332 0.568 RESID 71 (E): CA 60.200 60.200 59.948 0.252 RESID 71 (E): CB 29.200 29.200 29.238 -0.038 RESID 71 (E): H 8.660 8.660 8.222 0.438 RESID 72 (R): N 119.500 119.500 118.087 1.413 RESID 72 (R): HA 4.160 4.160 4.017 0.143 RESID 72 (R): C 179.200 179.200 178.890 0.310 RESID 72 (R): CA 59.100 59.100 59.566 -0.466 RESID 72 (R): CB 30.100 30.100 30.126 -0.026 RESID 72 (R): H 7.960 7.960 7.845 0.115 RESID 73 (N): N 119.900 119.900 118.924 0.976 RESID 73 (N): HA 4.510 4.510 4.385 0.125 RESID 73 (N): C 178.100 178.100 177.232 0.868 RESID 73 (N): CA 55.500 55.500 56.501 -1.001 RESID 73 (N): CB 37.400 37.400 38.354 -0.954 RESID 73 (N): H 8.610 8.610 8.045 0.565 RESID 74 (L): N 121.900 121.900 122.049 -0.149 RESID 74 (L): HA 4.250 4.250 4.238 0.012 RESID 74 (L): C 179.100 179.100 178.692 0.408 RESID 74 (L): CA 58.300 58.300 58.548 -0.249 RESID 74 (L): CB 41.800 41.800 41.729 0.071 RESID 74 (L): H 8.720 8.720 8.094 0.626 RESID 75 (E): N 120.700 120.700 117.113 3.587 RESID 75 (E): HA 4.110 4.110 4.033 0.077 RESID 75 (E): C 178.900 178.900 179.364 -0.464 RESID 75 (E): CA 59.900 59.900 59.268 0.632 RESID 75 (E): CB 29.300 29.300 29.066 0.234 RESID 75 (E): H 8.070 8.070 8.267 -0.197 RESID 76 (T): N 115.700 115.700 117.373 -1.673 RESID 76 (T): HA 4.000 4.000 4.064 -0.064 RESID 76 (T): C 176.600 176.600 176.751 -0.151 RESID 76 (T): CA 66.500 66.500 66.123 0.377 RESID 76 (T): CB 69.000 69.000 68.739 0.261 RESID 76 (T): H 8.400 8.400 7.646 0.754 RESID 77 (L): N 122.200 122.200 123.235 -1.035 RESID 77 (L): HA 4.260 4.260 4.162 0.098 RESID 77 (L): C 179.200 179.200 178.781 0.419 RESID 77 (L): CA 57.300 57.300 58.402 -1.102 RESID 77 (L): CB 41.900 41.900 41.647 0.253 RESID 77 (L): H 8.330 8.330 8.528 -0.198 RESID 78 (Q): N 115.700 115.700 117.118 -1.418 RESID 78 (Q): HA 3.880 3.880 3.878 0.002 RESID 78 (Q): C 177.600 177.600 178.595 -0.995 RESID 78 (Q): CA 61.300 61.300 59.263 2.037 RESID 78 (Q): CB 29.400 29.400 28.519 0.881 RESID 78 (Q): H 8.200 8.200 8.011 0.189 RESID 79 (Q): N 118.400 118.400 118.508 -0.108 RESID 79 (Q): HA 4.140 4.140 4.003 0.137 RESID 79 (Q): C 180.000 180.000 178.815 1.185 RESID 79 (Q): CA 59.200 59.200 58.926 0.274 RESID 79 (Q): CB 28.200 28.200 28.714 -0.514 RESID 79 (Q): H 7.980 7.980 7.770 0.210 RESID 80 (E): N 121.700 121.700 119.825 1.875 RESID 80 (E): HA 4.050 4.050 4.092 -0.042 RESID 80 (E): C 178.800 178.800 178.669 0.131 RESID 80 (E): CA 59.300 59.300 58.709 0.591 RESID 80 (E): CB 29.600 29.600 29.661 -0.061 RESID 80 (E): H 8.400 8.400 8.093 0.307 RESID 81 (L): N 117.200 117.200 117.872 -0.672 RESID 81 (L): HA 4.300 4.300 4.279 0.021 RESID 81 (L): C 177.400 177.400 178.045 -0.645 RESID 81 (L): CA 55.100 55.100 55.538 -0.438 RESID 81 (L): CB 42.800 42.800 42.460 0.340 RESID 81 (L): H 8.120 8.120 7.966 0.154 RESID 82 (G): N 108.900 108.900 106.685 2.215 RESID 82 (G): C 174.600 174.600 174.663 -0.063 RESID 82 (G): CA 46.300 46.300 45.209 1.091 RESID 82 (G): H 7.840 7.840 7.585 0.255 RESID 83 (I): N 121.900 121.900 124.210 -2.310 RESID 83 (I): HA 4.000 4.000 3.924 0.076 RESID 83 (I): C 175.300 175.300 174.784 0.516 RESID 83 (I): CA 61.500 61.500 62.602 -1.102 RESID 83 (I): CB 37.800 37.800 37.288 0.513 RESID 83 (I): H 8.250 8.250 7.976 0.274 RESID 84 (E): N 126.600 126.600 125.167 1.433 RESID 84 (E): HA 4.500 4.500 4.635 -0.135 RESID 84 (E): C 177.400 177.400 176.617 0.783 RESID 84 (E): CA 55.300 55.300 54.831 0.469 RESID 84 (E): CB 32.600 32.600 32.904 -0.304 RESID 84 (E): H 8.760 8.760 8.153 0.607 RESID 85 (G): N 109.400 109.400 112.999 -3.599 RESID 85 (G): C 176.600 176.600 175.728 0.872 RESID 85 (G): CA 47.400 47.400 46.648 0.752 RESID 85 (G): H 8.870 8.870 8.839 0.031 RESID 86 (E): N 123.900 123.900 124.407 -0.507 RESID 86 (E): HA 4.250 4.250 4.059 0.191 RESID 86 (E): C 176.200 176.200 176.865 -0.665 RESID 86 (E): CA 57.800 57.800 58.227 -0.427 RESID 86 (E): CB 29.100 29.100 29.141 -0.041 RESID 86 (E): H 9.240 9.240 8.811 0.429 RESID 87 (N): N 115.900 115.900 116.862 -0.962 RESID 87 (N): HA 4.830 4.830 4.635 0.195 RESID 87 (N): C 174.600 174.600 175.642 -1.042 RESID 87 (N): CA 53.200 53.200 53.773 -0.573 RESID 87 (N): CB 39.400 39.400 39.232 0.168 RESID 87 (N): H 8.050 8.050 7.651 0.399 RESID 88 (R): N 119.300 119.300 118.854 0.446 RESID 88 (R): HA 4.050 4.050 4.226 -0.176 RESID 88 (R): C 176.600 176.600 176.135 0.465 RESID 88 (R): CA 56.600 56.600 56.779 -0.179 RESID 88 (R): CB 30.600 30.600 30.979 -0.379 RESID 88 (R): H 7.230 7.230 7.392 -0.162 RESID 89 (V): N 124.700 124.700 124.163 0.537 RESID 89 (V): HA 4.290 4.290 4.324 -0.034 RESID 89 (V): CA 60.000 60.000 60.182 -0.182 RESID 89 (V): CB 33.100 33.100 31.894 1.206 RESID 89 (V): H 8.780 8.780 8.275 0.505 RESID 90 (P): HA 4.510 4.510 4.477 0.033 RESID 90 (P): C 175.100 175.100 175.538 -0.438 RESID 90 (P): CA 63.100 63.100 63.337 -0.237 RESID 90 (P): CB 32.600 32.600 32.122 0.478 RESID 91 (V): N 121.600 121.600 124.851 -3.251 RESID 91 (V): HA 4.810 4.810 4.917 -0.107 RESID 91 (V): C 176.100 176.100 176.166 -0.066 RESID 91 (V): CA 61.300 61.300 61.819 -0.519 RESID 91 (V): CB 34.200 34.200 33.331 0.869 RESID 91 (V): H 8.030 8.030 8.338 -0.308 RESID 92 (V): N 124.800 124.800 129.177 -4.377 RESID 92 (V): HA 4.540 4.540 4.419 0.121 RESID 92 (V): C 173.600 173.600 174.916 -1.316 RESID 92 (V): CA 59.700 59.700 61.164 -1.464 RESID 92 (V): CB 34.900 34.900 32.893 2.007 RESID 92 (V): H 8.640 8.640 8.953 -0.313 RESID 93 (Y): N 124.700 124.700 128.538 -3.838 RESID 93 (Y): HA 4.930 4.930 4.545 0.385 RESID 93 (Y): C 175.700 175.700 176.177 -0.477 RESID 93 (Y): CA 57.400 57.400 59.238 -1.838 RESID 93 (Y): CB 38.500 38.500 38.285 0.215 RESID 93 (Y): H 8.800 8.800 8.880 -0.080 RESID 94 (I): N 123.100 123.100 124.825 -1.725 RESID 94 (I): HA 4.510 4.510 4.368 0.142 RESID 94 (I): C 173.700 173.700 174.358 -0.658 RESID 94 (I): CA 59.200 59.200 60.084 -0.883 RESID 94 (I): CB 41.500 41.500 40.973 0.527 RESID 94 (I): H 9.000 9.000 8.624 0.376 RESID 95 (A): N 128.000 128.000 128.828 -0.828 RESID 95 (A): HA 4.990 4.990 4.462 0.528 RESID 95 (A): C 177.000 177.000 176.968 0.032 RESID 95 (A): CA 50.500 50.500 51.129 -0.629 RESID 95 (A): CB 20.400 20.400 18.997 1.403 RESID 95 (A): H 8.450 8.450 8.421 0.029 RESID 96 (E): N 122.200 122.200 122.944 -0.744 RESID 96 (E): HA 4.520 4.520 4.488 0.032 RESID 96 (E): C 176.000 176.000 175.788 0.212 RESID 96 (E): CA 55.500 55.500 54.602 0.898 RESID 96 (E): CB 32.800 32.800 31.159 1.641 RESID 96 (E): H 8.850 8.850 8.336 0.514 RESID 97 (S): N 118.600 118.600 115.363 3.237 RESID 97 (S): HA 4.430 4.430 4.518 -0.088 RESID 97 (S): C 174.200 174.200 173.186 1.014 RESID 97 (S): CA 58.500 58.500 57.866 0.634 RESID 97 (S): CB 63.800 63.800 63.537 0.263 RESID 97 (S): H 8.650 8.650 8.166 0.484 RESID 98 (D): N 123.200 123.200 124.845 -1.645 RESID 98 (D): HA 4.670 4.670 4.813 -0.143 RESID 98 (D): C 175.500 175.500 175.982 -0.482 RESID 98 (D): CA 54.400 54.400 53.872 0.528 RESID 98 (D): CB 41.400 41.400 40.648 0.752 RESID 98 (D): H 8.500 8.500 8.436 0.064 N HA C CA CB H RESID 10 (H): ----- -0.189 -0.298 1.114 -0.250 ----- RESID 11 (M): 1.758 0.297 1.586 -2.615 1.357 0.326 RESID 12 (K): 0.902 -0.146 0.510 1.000 1.780 0.539 RESID 13 (R): -5.617 0.003 0.366 0.075 1.302 0.025 RESID 14 (S): -1.469 0.584 -0.347 -2.430 1.929 -0.270 RESID 15 (G): 0.562 ----- -0.784 0.025 ----- 0.184 RESID 16 (R): 0.868 -0.071 -1.861 0.063 1.500 0.033 RESID 17 (E): -0.522 -0.872 0.811 -0.764 0.009 -0.374 RESID 18 (I): 0.356 0.207 -0.168 0.439 0.568 0.254 RESID 19 (T): -0.579 0.033 -0.085 -0.287 0.291 0.163 RESID 20 (W): -1.563 -0.224 -0.677 -0.953 -0.481 0.243 RESID 21 (K): -2.189 -0.200 -0.167 -0.295 0.095 0.053 RESID 22 (D): -0.146 -0.059 -0.218 -0.863 0.631 0.082 RESID 23 (F): -1.809 -0.114 0.864 -0.150 -1.135 0.309 RESID 24 (V): 2.275 -0.102 0.207 0.555 1.583 0.335 RESID 25 (N): -0.678 -0.214 -0.494 0.561 0.523 0.423 RESID 26 (N): -3.118 0.116 -0.370 -1.070 -0.219 0.806 RESID 27 (Y): -3.277 0.202 -0.469 -0.863 0.379 -0.163 RESID 28 (L): 0.806 0.052 0.993 -0.211 -0.321 0.266 RESID 29 (S): -4.745 -0.056 -1.855 -0.315 0.196 -0.311 RESID 30 (K): -2.812 0.092 0.789 -0.905 0.563 -0.475 RESID 31 (G): -0.350 ----- 0.240 1.550 ----- 0.005 RESID 32 (V): -5.141 0.157 -0.521 -0.668 -0.309 -0.702 RESID 33 (V): 0.677 -0.716 -2.117 1.624 -0.083 0.540 RESID 34 (D): -0.991 0.170 -0.188 -1.527 1.031 0.022 RESID 35 (R): -3.067 -0.144 -0.795 -0.048 -0.731 -0.007 RESID 36 (L): -2.279 -0.405 -0.547 -0.510 -2.057 -0.596 RESID 37 (E): -1.798 0.033 -1.296 -1.384 -0.058 -0.145 RESID 38 (V): -1.825 0.208 0.960 -0.143 0.092 0.616 RESID 39 (V): 3.325 0.353 -0.139 0.291 0.738 1.552 RESID 40 (N): -1.140 0.212 -1.229 -0.407 -0.003 0.174 RESID 41 (K): -1.256 -0.334 -1.014 -0.304 -0.594 1.536 RESID 42 (R): -2.240 0.454 -0.968 -1.383 2.185 0.602 RESID 43 (F): 3.843 0.057 -1.532 -0.216 -0.478 0.354 RESID 44 (V): 3.348 0.171 0.332 -0.529 -2.143 0.457 RESID 45 (R): -1.848 0.233 0.182 0.561 0.614 0.781 RESID 46 (V): -2.018 -0.070 -0.309 -0.269 1.551 0.145 RESID 47 (T): -4.292 0.051 0.470 -1.546 0.352 -0.537 RESID 48 (F): -1.299 0.364 -1.038 1.941 2.399 0.361 RESID 49 (T): -1.346 -0.335 ----- 0.709 0.859 0.134 RESID 50 (P): ----- 0.065 -0.893 0.743 0.097 ----- RESID 51 (G): -3.756 ----- -0.191 -0.605 ----- 0.269 RESID 52 (K): -3.231 0.413 -1.062 -3.085 -0.617 0.121 RESID 53 (T): 0.969 -0.496 ----- 1.129 -1.479 0.117 RESID 54 (P): ----- -0.007 0.244 0.420 0.129 ----- RESID 55 (V): -4.622 0.180 -1.243 -0.823 0.687 -0.300 RESID 56 (D): 1.140 0.022 0.132 -1.043 -0.259 -0.075 RESID 57 (G): 0.413 ----- -0.295 0.925 ----- 0.636 RESID 58 (Q): -3.988 0.122 -0.048 0.064 0.535 -0.304 RESID 59 (Y): -2.675 0.910 1.428 -2.626 0.792 -0.773 RESID 60 (V): -0.548 0.233 -0.438 0.512 -0.050 0.378 RESID 61 (W): 2.098 0.502 -0.888 -0.465 0.124 0.092 RESID 62 (F): -3.070 0.201 1.040 -0.768 0.241 -0.150 RESID 63 (N): 0.368 0.292 0.730 0.886 1.062 0.461 RESID 64 (I): -3.481 0.135 -1.935 -1.335 2.753 -0.256 RESID 65 (G): 0.910 ----- -1.134 -0.809 ----- 0.496 RESID 66 (S): -7.619 0.245 0.345 -1.512 1.975 -0.396 RESID 67 (V): 0.528 0.068 -0.527 0.503 -0.177 1.334 RESID 68 (D): 0.258 0.059 0.233 -1.136 0.628 -0.469 RESID 69 (T): -2.173 -0.116 -0.721 -0.377 0.301 0.413 RESID 70 (F): 0.259 0.438 -1.078 -0.955 0.097 -0.224 RESID 71 (E): -0.037 -0.440 0.568 0.252 -0.038 0.438 RESID 72 (R): 1.413 0.143 0.310 -0.466 -0.026 0.115 RESID 73 (N): 0.976 0.125 0.868 -1.001 -0.954 0.565 RESID 74 (L): -0.149 0.012 0.408 -0.249 0.071 0.626 RESID 75 (E): 3.587 0.077 -0.464 0.632 0.234 -0.197 RESID 76 (T): -1.673 -0.064 -0.151 0.377 0.261 0.754 RESID 77 (L): -1.035 0.098 0.419 -1.102 0.253 -0.198 RESID 78 (Q): -1.418 0.002 -0.995 2.037 0.881 0.189 RESID 79 (Q): -0.108 0.137 1.185 0.274 -0.514 0.210 RESID 80 (E): 1.875 -0.042 0.131 0.591 -0.061 0.307 RESID 81 (L): -0.672 0.021 -0.645 -0.438 0.340 0.154 RESID 82 (G): 2.215 ----- -0.063 1.091 ----- 0.255 RESID 83 (I): -2.310 0.076 0.516 -1.102 0.513 0.274 RESID 84 (E): 1.433 -0.135 0.783 0.469 -0.304 0.607 RESID 85 (G): -3.599 ----- 0.872 0.752 ----- 0.031 RESID 86 (E): -0.507 0.191 -0.665 -0.427 -0.041 0.429 RESID 87 (N): -0.962 0.195 -1.042 -0.573 0.168 0.399 RESID 88 (R): 0.446 -0.176 0.465 -0.179 -0.379 -0.162 RESID 89 (V): 0.537 -0.034 ----- -0.182 1.206 0.505 RESID 90 (P): ----- 0.033 -0.438 -0.237 0.478 ----- RESID 91 (V): -3.251 -0.107 -0.066 -0.519 0.869 -0.308 RESID 92 (V): -4.377 0.121 -1.316 -1.464 2.007 -0.313 RESID 93 (Y): -3.838 0.385 -0.477 -1.838 0.215 -0.080 RESID 94 (I): -1.725 0.142 -0.658 -0.883 0.527 0.376 RESID 95 (A): -0.828 0.528 0.032 -0.629 1.403 0.029 RESID 96 (E): -0.744 0.032 0.212 0.898 1.641 0.514 RESID 97 (S): 3.237 -0.088 1.014 0.634 0.263 0.484 RESID 98 (D): -1.645 -0.143 -0.482 0.528 0.752 0.064 DATA CS_STAT_INFO N RMS: 2.442 ppm Count: 85 Average Difference: 0.966 +/- 2.256 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 82 Average Difference: -0.051 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 86 Average Difference: 0.199 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 90 Average Difference: 0.280 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 82 Average Difference: -0.369 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 85 Average Difference: -0.179 +/- 0.433 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.500 43.500 45.561 -2.061 RESID 10 (H): HA 4.590 4.590 4.608 -0.018 RESID 10 (H): C 175.500 175.500 175.430 0.070 RESID 10 (H): CA 56.500 56.500 56.182 0.318 RESID 10 (H): CB 30.200 30.200 28.503 1.697 RESID 11 (M): N 120.900 120.900 121.221 -0.321 RESID 11 (M): HA 4.290 4.290 4.320 -0.030 RESID 11 (M): C 176.300 176.300 176.386 -0.086 RESID 11 (M): CA 55.900 55.900 57.603 -1.703 RESID 11 (M): CB 32.700 32.700 33.174 -0.474 RESID 11 (M): H 8.210 8.210 8.385 -0.175 RESID 12 (K): N 122.100 122.100 118.939 3.161 RESID 12 (K): HA 4.130 4.130 4.381 -0.251 RESID 12 (K): C 176.700 176.700 176.608 0.092 RESID 12 (K): CA 56.800 56.800 56.490 0.310 RESID 12 (K): CB 32.800 32.800 32.952 -0.152 RESID 12 (K): H 8.300 8.300 8.263 0.037 RESID 13 (R): N 121.500 121.500 120.891 0.609 RESID 13 (R): HA 4.270 4.270 4.411 -0.141 RESID 13 (R): C 176.200 176.200 175.628 0.572 RESID 13 (R): CA 56.200 56.200 56.022 0.178 RESID 13 (R): CB 30.800 30.800 31.022 -0.222 RESID 13 (R): H 8.160 8.160 8.677 -0.517 RESID 14 (S): N 116.700 116.700 112.873 3.827 RESID 14 (S): HA 4.530 4.530 4.872 -0.342 RESID 14 (S): C 173.600 173.600 173.526 0.074 RESID 14 (S): CA 58.300 58.300 57.278 1.022 RESID 14 (S): CB 64.100 64.100 65.962 -1.862 RESID 14 (S): H 8.160 8.160 7.717 0.443 RESID 15 (G): N 109.300 109.300 108.977 0.323 RESID 15 (G): C 173.000 173.000 173.187 -0.187 RESID 15 (G): CA 44.700 44.700 46.377 -1.677 RESID 15 (G): H 8.100 8.100 8.681 -0.581 RESID 16 (R): N 122.300 122.300 123.332 -1.032 RESID 16 (R): HA 4.530 4.530 4.610 -0.080 RESID 16 (R): C 173.200 173.200 174.041 -0.841 RESID 16 (R): CA 55.300 55.300 54.070 1.230 RESID 16 (R): CB 32.900 32.900 32.981 -0.081 RESID 16 (R): H 8.460 8.460 8.022 0.438 RESID 17 (E): N 126.800 126.800 127.537 -0.737 RESID 17 (E): HA 3.220 3.220 3.942 -0.722 RESID 17 (E): C 177.000 177.000 176.218 0.782 RESID 17 (E): CA 55.000 55.000 55.486 -0.486 RESID 17 (E): CB 30.100 30.100 29.294 0.806 RESID 17 (E): H 8.190 8.190 8.443 -0.253 RESID 18 (I): N 122.600 122.600 122.990 -0.390 RESID 18 (I): HA 4.960 4.960 4.592 0.368 RESID 18 (I): C 174.600 174.600 175.255 -0.655 RESID 18 (I): CA 59.200 59.200 59.380 -0.180 RESID 18 (I): CB 41.900 41.900 40.224 1.676 RESID 18 (I): H 8.870 8.870 8.096 0.774 RESID 19 (T): N 108.700 108.700 110.198 -1.498 RESID 19 (T): HA 4.760 4.760 4.543 0.217 RESID 19 (T): C 175.400 175.400 175.450 -0.050 RESID 19 (T): CA 59.800 59.800 59.686 0.114 RESID 19 (T): CB 72.100 72.100 71.570 0.530 RESID 19 (T): H 8.140 8.140 7.856 0.284 RESID 20 (W): N 121.900 121.900 123.055 -1.155 RESID 20 (W): HA 3.900 3.900 3.890 0.010 RESID 20 (W): C 176.600 176.600 177.289 -0.689 RESID 20 (W): CA 60.000 60.000 60.474 -0.474 RESID 20 (W): CB 29.300 29.300 29.405 -0.105 RESID 20 (W): H 9.060 9.060 8.595 0.465 RESID 21 (K): N 116.900 116.900 117.600 -0.700 RESID 21 (K): HA 3.660 3.660 3.822 -0.162 RESID 21 (K): C 178.200 178.200 178.353 -0.153 RESID 21 (K): CA 59.700 59.700 60.049 -0.349 RESID 21 (K): CB 32.200 32.200 31.970 0.230 RESID 21 (K): H 8.320 8.320 8.191 0.129 RESID 22 (D): N 119.000 119.000 119.601 -0.601 RESID 22 (D): HA 4.270 4.270 4.439 -0.169 RESID 22 (D): C 178.500 178.500 178.730 -0.230 RESID 22 (D): CA 57.000 57.000 57.240 -0.240 RESID 22 (D): CB 41.300 41.300 40.699 0.601 RESID 22 (D): H 7.670 7.670 7.867 -0.197 RESID 23 (F): N 120.000 120.000 122.281 -2.281 RESID 23 (F): HA 4.250 4.250 4.277 -0.027 RESID 23 (F): C 177.500 177.500 177.065 0.435 RESID 23 (F): CA 60.800 60.800 61.041 -0.241 RESID 23 (F): CB 37.600 37.600 38.899 -1.299 RESID 23 (F): H 8.430 8.430 8.276 0.154 RESID 24 (V): N 120.700 120.700 118.531 2.169 RESID 24 (V): HA 2.730 2.730 2.872 -0.142 RESID 24 (V): C 178.200 178.200 178.108 0.092 RESID 24 (V): CA 66.900 66.900 66.322 0.578 RESID 24 (V): CB 32.100 32.100 30.610 1.490 RESID 24 (V): H 8.250 8.250 7.951 0.299 RESID 25 (N): N 116.700 116.700 118.009 -1.309 RESID 25 (N): HA 4.200 4.200 4.412 -0.212 RESID 25 (N): C 176.200 176.200 177.144 -0.944 RESID 25 (N): CA 56.000 56.000 55.957 0.043 RESID 25 (N): CB 38.700 38.700 38.224 0.476 RESID 25 (N): H 8.260 8.260 8.161 0.099 RESID 26 (N): N 112.300 112.300 116.126 -3.826 RESID 26 (N): HA 4.600 4.600 4.518 0.082 RESID 26 (N): C 174.500 174.500 175.347 -0.847 RESID 26 (N): CA 53.600 53.600 54.544 -0.944 RESID 26 (N): CB 38.800 38.800 39.774 -0.974 RESID 26 (N): H 8.490 8.490 7.977 0.513 RESID 27 (Y): N 113.700 113.700 117.503 -3.803 RESID 27 (Y): HA 4.830 4.830 4.650 0.180 RESID 27 (Y): C 176.500 176.500 176.721 -0.221 RESID 27 (Y): CA 58.200 58.200 59.613 -1.413 RESID 27 (Y): CB 39.300 39.300 39.024 0.276 RESID 27 (Y): H 7.000 7.000 7.637 -0.637 RESID 28 (L): N 122.700 122.700 121.232 1.468 RESID 28 (L): HA 3.830 3.830 3.820 0.010 RESID 28 (L): C 179.700 179.700 178.804 0.896 RESID 28 (L): CA 58.300 58.300 57.567 0.733 RESID 28 (L): CB 41.400 41.400 41.331 0.069 RESID 28 (L): H 8.180 8.180 8.213 -0.033 RESID 29 (S): N 109.300 109.300 113.773 -4.473 RESID 29 (S): HA 4.120 4.120 4.179 -0.059 RESID 29 (S): C 174.000 174.000 175.626 -1.626 RESID 29 (S): CA 60.300 60.300 60.530 -0.230 RESID 29 (S): CB 63.100 63.100 62.697 0.403 RESID 29 (S): H 7.940 7.940 8.026 -0.086 RESID 30 (K): N 117.200 117.200 119.228 -2.028 RESID 30 (K): HA 4.460 4.460 4.331 0.129 RESID 30 (K): C 177.200 177.200 176.423 0.777 RESID 30 (K): CA 54.800 54.800 55.966 -1.166 RESID 30 (K): CB 33.000 33.000 32.838 0.162 RESID 30 (K): H 6.680 6.680 7.340 -0.660 RESID 31 (G): N 107.100 107.100 107.164 -0.064 RESID 31 (G): C 175.700 175.700 175.682 0.018 RESID 31 (G): CA 47.400 47.400 46.246 1.154 RESID 31 (G): H 7.660 7.660 7.617 0.043 RESID 32 (V): N 107.300 107.300 112.603 -5.303 RESID 32 (V): HA 4.630 4.630 4.255 0.375 RESID 32 (V): C 174.800 174.800 175.634 -0.834 RESID 32 (V): CA 60.800 60.800 63.063 -2.263 RESID 32 (V): CB 32.100 32.100 32.064 0.036 RESID 32 (V): H 6.910 6.910 7.328 -0.418 RESID 33 (V): N 122.000 122.000 120.068 1.932 RESID 33 (V): HA 4.000 4.000 4.696 -0.696 RESID 33 (V): C 174.500 174.500 175.788 -1.288 RESID 33 (V): CA 63.300 63.300 61.670 1.630 RESID 33 (V): CB 32.100 32.100 31.909 0.191 RESID 33 (V): H 8.180 8.180 7.550 0.630 RESID 34 (D): N 128.200 128.200 125.991 2.209 RESID 34 (D): HA 4.760 4.760 4.554 0.206 RESID 34 (D): C 175.400 175.400 175.364 0.036 RESID 34 (D): CA 55.300 55.300 56.601 -1.301 RESID 34 (D): CB 43.600 43.600 42.770 0.830 RESID 34 (D): H 9.150 9.150 8.657 0.493 RESID 35 (R): N 112.200 112.200 112.749 -0.549 RESID 35 (R): HA 4.620 4.620 4.879 -0.259 RESID 35 (R): C 172.900 172.900 173.828 -0.928 RESID 35 (R): CA 55.300 55.300 54.702 0.598 RESID 35 (R): CB 33.100 33.100 33.160 -0.060 RESID 35 (R): H 7.440 7.440 7.328 0.112 RESID 36 (L): N 120.400 120.400 122.248 -1.848 RESID 36 (L): HA 5.020 5.020 5.085 -0.065 RESID 36 (L): C 174.800 174.800 175.939 -1.139 RESID 36 (L): CA 53.000 53.000 53.614 -0.614 RESID 36 (L): CB 43.900 43.900 43.416 0.484 RESID 36 (L): H 8.410 8.410 8.760 -0.350 RESID 37 (E): N 120.800 120.800 124.790 -3.990 RESID 37 (E): HA 4.930 4.930 4.678 0.252 RESID 37 (E): C 174.400 174.400 175.942 -1.542 RESID 37 (E): CA 53.300 53.300 54.983 -1.683 RESID 37 (E): CB 31.700 31.700 30.286 1.414 RESID 37 (E): H 8.470 8.470 8.665 -0.195 RESID 38 (V): N 125.600 125.600 127.781 -2.181 RESID 38 (V): HA 4.010 4.010 4.173 -0.163 RESID 38 (V): C 175.500 175.500 175.258 0.242 RESID 38 (V): CA 61.400 61.400 61.439 -0.039 RESID 38 (V): CB 30.800 30.800 31.416 -0.616 RESID 38 (V): H 9.130 9.130 8.290 0.840 RESID 39 (V): N 131.700 131.700 129.236 2.464 RESID 39 (V): HA 4.180 4.180 3.674 0.506 RESID 39 (V): C 175.600 175.600 175.782 -0.182 RESID 39 (V): CA 61.700 61.700 62.018 -0.318 RESID 39 (V): CB 30.800 30.800 29.744 1.056 RESID 39 (V): H 9.040 9.040 7.554 1.486 RESID 40 (N): N 125.000 125.000 124.904 0.096 RESID 40 (N): HA 4.460 4.460 4.243 0.217 RESID 40 (N): C 173.300 173.300 174.632 -1.332 RESID 40 (N): CA 54.100 54.100 54.727 -0.627 RESID 40 (N): CB 37.000 37.000 36.094 0.906 RESID 40 (N): H 9.060 9.060 8.903 0.157 RESID 41 (K): N 109.900 109.900 111.267 -1.367 RESID 41 (K): HA 3.240 3.240 3.724 -0.484 RESID 41 (K): C 175.000 175.000 176.658 -1.658 RESID 41 (K): CA 58.300 58.300 58.774 -0.474 RESID 41 (K): CB 30.600 30.600 31.085 -0.485 RESID 41 (K): H 9.250 9.250 7.532 1.718 RESID 42 (R): N 115.800 115.800 116.390 -0.590 RESID 42 (R): HA 4.710 4.710 4.200 0.510 RESID 42 (R): C 174.900 174.900 176.668 -1.768 RESID 42 (R): CA 57.200 57.200 58.001 -0.801 RESID 42 (R): CB 34.200 34.200 31.027 3.173 RESID 42 (R): H 8.110 8.110 7.645 0.465 RESID 43 (F): N 115.100 115.100 112.699 2.401 RESID 43 (F): HA 5.160 5.160 5.014 0.146 RESID 43 (F): C 171.200 171.200 173.229 -2.029 RESID 43 (F): CA 55.700 55.700 55.965 -0.265 RESID 43 (F): CB 41.100 41.100 41.373 -0.273 RESID 43 (F): H 7.610 7.610 7.195 0.415 RESID 44 (V): N 121.200 121.200 120.000 1.200 RESID 44 (V): HA 4.590 4.590 3.950 0.640 RESID 44 (V): C 174.600 174.600 174.513 0.087 RESID 44 (V): CA 59.800 59.800 61.362 -1.562 RESID 44 (V): CB 32.900 32.900 32.329 0.571 RESID 44 (V): H 9.030 9.030 8.446 0.584 RESID 45 (R): N 125.000 125.000 127.752 -2.752 RESID 45 (R): HA 4.960 4.960 4.691 0.269 RESID 45 (R): C 175.400 175.400 175.031 0.369 RESID 45 (R): CA 55.000 55.000 54.554 0.446 RESID 45 (R): CB 33.200 33.200 32.674 0.526 RESID 45 (R): H 9.320 9.320 8.449 0.871 RESID 46 (V): N 127.200 127.200 129.720 -2.520 RESID 46 (V): HA 4.110 4.110 4.049 0.061 RESID 46 (V): C 174.700 174.700 175.054 -0.354 RESID 46 (V): CA 62.200 62.200 62.440 -0.240 RESID 46 (V): CB 33.100 33.100 31.571 1.529 RESID 46 (V): H 8.770 8.770 8.578 0.192 RESID 47 (T): N 120.800 120.800 123.968 -3.168 RESID 47 (T): HA 4.700 4.700 4.416 0.284 RESID 47 (T): C 174.500 174.500 174.081 0.419 RESID 47 (T): CA 61.300 61.300 62.344 -1.044 RESID 47 (T): CB 69.800 69.800 69.674 0.126 RESID 47 (T): H 8.110 8.110 8.132 -0.022 RESID 48 (F): N 125.700 125.700 126.019 -0.319 RESID 48 (F): HA 5.350 5.350 5.203 0.147 RESID 48 (F): C 176.000 176.000 177.023 -1.023 RESID 48 (F): CA 57.300 57.300 57.906 -0.606 RESID 48 (F): CB 41.400 41.400 39.759 1.641 RESID 48 (F): H 9.000 9.000 8.763 0.237 RESID 49 (T): N 118.900 118.900 120.071 -1.171 RESID 49 (T): HA 4.330 4.330 4.733 -0.403 RESID 49 (T): CA 61.200 61.200 60.376 0.824 RESID 49 (T): CB 69.400 69.400 70.193 -0.793 RESID 49 (T): H 8.620 8.620 8.764 -0.144 RESID 50 (P): HA 4.360 4.360 4.370 -0.010 RESID 50 (P): C 177.700 177.700 177.528 0.172 RESID 50 (P): CA 64.500 64.500 64.200 0.300 RESID 50 (P): CB 31.800 31.800 31.260 0.540 RESID 51 (G): N 111.300 111.300 112.355 -1.055 RESID 51 (G): C 175.200 175.200 174.806 0.394 RESID 51 (G): CA 45.400 45.400 45.085 0.315 RESID 51 (G): H 8.880 8.880 8.649 0.231 RESID 52 (K): N 118.900 118.900 119.815 -0.915 RESID 52 (K): HA 4.570 4.570 4.651 -0.081 RESID 52 (K): C 175.800 175.800 175.513 0.287 RESID 52 (K): CA 54.800 54.800 55.322 -0.522 RESID 52 (K): CB 32.600 32.600 33.891 -1.291 RESID 52 (K): H 8.110 8.110 8.341 -0.231 RESID 53 (T): N 114.700 114.700 118.209 -3.509 RESID 53 (T): HA 4.180 4.180 4.660 -0.480 RESID 53 (T): CA 60.400 60.400 60.020 0.380 RESID 53 (T): CB 69.100 69.100 68.881 0.219 RESID 53 (T): H 7.700 7.700 7.837 -0.137 RESID 54 (P): HA 4.410 4.410 4.462 -0.052 RESID 54 (P): C 177.500 177.500 176.683 0.817 RESID 54 (P): CA 63.200 63.200 62.239 0.961 RESID 54 (P): CB 32.300 32.300 32.135 0.165 RESID 55 (V): N 119.300 119.300 119.060 0.240 RESID 55 (V): HA 4.000 4.000 3.818 0.182 RESID 55 (V): C 176.000 176.000 176.237 -0.237 RESID 55 (V): CA 63.300 63.300 63.973 -0.673 RESID 55 (V): CB 32.400 32.400 31.506 0.894 RESID 55 (V): H 8.190 8.190 8.215 -0.025 RESID 56 (D): N 120.300 120.300 120.761 -0.461 RESID 56 (D): HA 4.570 4.570 4.599 -0.029 RESID 56 (D): C 177.000 177.000 176.242 0.758 RESID 56 (D): CA 54.300 54.300 53.236 1.064 RESID 56 (D): CB 40.700 40.700 38.832 1.868 RESID 56 (D): H 8.170 8.170 8.150 0.020 RESID 57 (G): N 108.300 108.300 109.675 -1.375 RESID 57 (G): C 173.700 173.700 173.313 0.387 RESID 57 (G): CA 45.800 45.800 44.611 1.189 RESID 57 (G): H 8.110 8.110 8.226 -0.116 RESID 58 (Q): N 118.900 118.900 123.248 -4.348 RESID 58 (Q): HA 4.500 4.500 4.265 0.235 RESID 58 (Q): C 175.700 175.700 175.265 0.435 RESID 58 (Q): CA 56.200 56.200 54.247 1.953 RESID 58 (Q): CB 30.200 30.200 29.467 0.733 RESID 58 (Q): H 8.070 8.070 7.500 0.570 RESID 59 (Y): N 118.800 118.800 124.455 -5.655 RESID 59 (Y): HA 5.130 5.130 4.893 0.237 RESID 59 (Y): C 177.500 177.500 176.401 1.099 RESID 59 (Y): CA 56.700 56.700 58.718 -2.018 RESID 59 (Y): CB 39.300 39.300 39.050 0.250 RESID 59 (Y): H 8.110 8.110 7.739 0.371 RESID 60 (V): N 115.600 115.600 117.577 -1.977 RESID 60 (V): HA 5.500 5.500 5.418 0.082 RESID 60 (V): C 174.700 174.700 175.255 -0.555 RESID 60 (V): CA 60.000 60.000 60.107 -0.107 RESID 60 (V): CB 35.000 35.000 34.251 0.749 RESID 60 (V): H 8.250 8.250 8.624 -0.374 RESID 61 (W): N 120.800 120.800 121.173 -0.373 RESID 61 (W): HA 5.920 5.920 5.337 0.583 RESID 61 (W): C 172.700 172.700 173.503 -0.803 RESID 61 (W): CA 55.000 55.000 55.620 -0.620 RESID 61 (W): CB 32.900 32.900 32.644 0.256 RESID 61 (W): H 8.500 8.500 8.201 0.299 RESID 62 (F): N 112.100 112.100 114.694 -2.594 RESID 62 (F): HA 5.040 5.040 4.861 0.179 RESID 62 (F): C 174.800 174.800 173.587 1.213 RESID 62 (F): CA 55.400 55.400 56.762 -1.362 RESID 62 (F): CB 41.900 41.900 41.231 0.669 RESID 62 (F): H 8.700 8.700 8.470 0.230 RESID 63 (N): N 120.800 120.800 120.664 0.136 RESID 63 (N): HA 5.160 5.160 5.096 0.064 RESID 63 (N): C 175.800 175.800 175.425 0.375 RESID 63 (N): CA 54.100 54.100 53.068 1.032 RESID 63 (N): CB 40.600 40.600 39.729 0.871 RESID 63 (N): H 9.340 9.340 8.435 0.905 RESID 64 (I): N 113.400 113.400 116.139 -2.739 RESID 64 (I): HA 4.650 4.650 4.588 0.062 RESID 64 (I): C 175.300 175.300 175.079 0.221 RESID 64 (I): CA 60.100 60.100 59.931 0.169 RESID 64 (I): CB 42.100 42.100 41.087 1.013 RESID 64 (I): H 7.820 7.820 7.890 -0.070 RESID 65 (G): N 110.700 110.700 109.483 1.217 RESID 65 (G): C 174.300 174.300 175.101 -0.801 RESID 65 (G): CA 45.800 45.800 45.496 0.304 RESID 65 (G): H 8.570 8.570 8.629 -0.059 RESID 66 (S): N 113.800 113.800 119.443 -5.643 RESID 66 (S): HA 4.730 4.730 4.880 -0.150 RESID 66 (S): C 175.500 175.500 174.454 1.046 RESID 66 (S): CA 56.800 56.800 57.366 -0.566 RESID 66 (S): CB 64.500 64.500 64.192 0.308 RESID 66 (S): H 7.680 7.680 8.146 -0.466 RESID 67 (V): N 127.000 127.000 125.797 1.203 RESID 67 (V): HA 3.820 3.820 3.852 -0.032 RESID 67 (V): C 176.700 176.700 177.153 -0.453 RESID 67 (V): CA 66.600 66.600 65.602 0.998 RESID 67 (V): CB 31.700 31.700 31.955 -0.255 RESID 67 (V): H 9.150 9.150 8.619 0.531 RESID 68 (D): N 118.800 118.800 117.683 1.117 RESID 68 (D): HA 4.450 4.450 4.690 -0.240 RESID 68 (D): C 178.700 178.700 178.180 0.520 RESID 68 (D): CA 57.300 57.300 57.956 -0.656 RESID 68 (D): CB 40.700 40.700 40.405 0.295 RESID 68 (D): H 8.320 8.320 8.625 -0.305 RESID 69 (T): N 114.500 114.500 115.566 -1.066 RESID 69 (T): HA 3.910 3.910 4.042 -0.132 RESID 69 (T): C 175.500 175.500 176.287 -0.787 RESID 69 (T): CA 65.600 65.600 65.801 -0.201 RESID 69 (T): CB 68.900 68.900 68.326 0.574 RESID 69 (T): H 7.710 7.710 8.029 -0.319 RESID 70 (F): N 122.800 122.800 122.804 -0.004 RESID 70 (F): HA 4.320 4.320 4.043 0.277 RESID 70 (F): C 176.000 176.000 176.965 -0.965 RESID 70 (F): CA 60.500 60.500 60.978 -0.478 RESID 70 (F): CB 39.100 39.100 38.789 0.311 RESID 70 (F): H 7.680 7.680 7.969 -0.289 RESID 71 (E): N 118.400 118.400 118.991 -0.591 RESID 71 (E): HA 3.370 3.370 3.563 -0.193 RESID 71 (E): C 179.900 179.900 178.859 1.041 RESID 71 (E): CA 60.200 60.200 59.866 0.334 RESID 71 (E): CB 29.200 29.200 29.531 -0.331 RESID 71 (E): H 8.660 8.660 8.245 0.415 RESID 72 (R): N 119.500 119.500 118.756 0.744 RESID 72 (R): HA 4.160 4.160 4.023 0.137 RESID 72 (R): C 179.200 179.200 178.490 0.710 RESID 72 (R): CA 59.100 59.100 58.460 0.640 RESID 72 (R): CB 30.100 30.100 29.355 0.746 RESID 72 (R): H 7.960 7.960 7.909 0.051 RESID 73 (N): N 119.900 119.900 118.637 1.263 RESID 73 (N): HA 4.510 4.510 4.566 -0.056 RESID 73 (N): C 178.100 178.100 177.430 0.670 RESID 73 (N): CA 55.500 55.500 55.278 0.222 RESID 73 (N): CB 37.400 37.400 37.564 -0.164 RESID 73 (N): H 8.610 8.610 8.223 0.387 RESID 74 (L): N 121.900 121.900 121.961 -0.061 RESID 74 (L): HA 4.250 4.250 4.381 -0.131 RESID 74 (L): C 179.100 179.100 178.515 0.585 RESID 74 (L): CA 58.300 58.300 58.345 -0.045 RESID 74 (L): CB 41.800 41.800 41.725 0.075 RESID 74 (L): H 8.720 8.720 7.734 0.986 RESID 75 (E): N 120.700 120.700 118.811 1.889 RESID 75 (E): HA 4.110 4.110 3.974 0.136 RESID 75 (E): C 178.900 178.900 179.384 -0.484 RESID 75 (E): CA 59.900 59.900 59.610 0.290 RESID 75 (E): CB 29.300 29.300 29.110 0.190 RESID 75 (E): H 8.070 8.070 8.342 -0.272 RESID 76 (T): N 115.700 115.700 117.764 -2.064 RESID 76 (T): HA 4.000 4.000 4.318 -0.318 RESID 76 (T): C 176.600 176.600 176.930 -0.330 RESID 76 (T): CA 66.500 66.500 66.083 0.417 RESID 76 (T): CB 69.000 69.000 68.891 0.109 RESID 76 (T): H 8.400 8.400 7.848 0.552 RESID 77 (L): N 122.200 122.200 122.882 -0.682 RESID 77 (L): HA 4.260 4.260 4.363 -0.103 RESID 77 (L): C 179.200 179.200 178.917 0.283 RESID 77 (L): CA 57.300 57.300 58.361 -1.061 RESID 77 (L): CB 41.900 41.900 41.480 0.420 RESID 77 (L): H 8.330 8.330 8.332 -0.002 RESID 78 (Q): N 115.700 115.700 117.527 -1.827 RESID 78 (Q): HA 3.880 3.880 3.918 -0.038 RESID 78 (Q): C 177.600 177.600 178.586 -0.986 RESID 78 (Q): CA 61.300 61.300 59.151 2.149 RESID 78 (Q): CB 29.400 29.400 28.599 0.801 RESID 78 (Q): H 8.200 8.200 8.079 0.121 RESID 79 (Q): N 118.400 118.400 118.439 -0.039 RESID 79 (Q): HA 4.140 4.140 3.987 0.153 RESID 79 (Q): C 180.000 180.000 178.687 1.313 RESID 79 (Q): CA 59.200 59.200 58.869 0.331 RESID 79 (Q): CB 28.200 28.200 28.615 -0.415 RESID 79 (Q): H 7.980 7.980 7.857 0.123 RESID 80 (E): N 121.700 121.700 120.165 1.535 RESID 80 (E): HA 4.050 4.050 4.076 -0.026 RESID 80 (E): C 178.800 178.800 178.588 0.212 RESID 80 (E): CA 59.300 59.300 58.810 0.490 RESID 80 (E): CB 29.600 29.600 29.687 -0.087 RESID 80 (E): H 8.400 8.400 7.934 0.466 RESID 81 (L): N 117.200 117.200 116.251 0.949 RESID 81 (L): HA 4.300 4.300 4.335 -0.035 RESID 81 (L): C 177.400 177.400 177.846 -0.446 RESID 81 (L): CA 55.100 55.100 54.882 0.218 RESID 81 (L): CB 42.800 42.800 42.282 0.518 RESID 81 (L): H 8.120 8.120 7.846 0.274 RESID 82 (G): N 108.900 108.900 107.576 1.324 RESID 82 (G): C 174.600 174.600 174.682 -0.082 RESID 82 (G): CA 46.300 46.300 45.391 0.909 RESID 82 (G): H 7.840 7.840 7.529 0.311 RESID 83 (I): N 121.900 121.900 123.411 -1.511 RESID 83 (I): HA 4.000 4.000 4.001 -0.001 RESID 83 (I): C 175.300 175.300 174.773 0.527 RESID 83 (I): CA 61.500 61.500 62.619 -1.119 RESID 83 (I): CB 37.800 37.800 37.950 -0.150 RESID 83 (I): H 8.250 8.250 7.790 0.460 RESID 84 (E): N 126.600 126.600 125.307 1.293 RESID 84 (E): HA 4.500 4.500 4.456 0.044 RESID 84 (E): C 177.400 177.400 175.772 1.628 RESID 84 (E): CA 55.300 55.300 55.170 0.130 RESID 84 (E): CB 32.600 32.600 31.539 1.061 RESID 84 (E): H 8.760 8.760 7.875 0.885 RESID 85 (G): N 109.400 109.400 110.095 -0.695 RESID 85 (G): C 176.600 176.600 175.544 1.056 RESID 85 (G): CA 47.400 47.400 46.286 1.114 RESID 85 (G): H 8.870 8.870 8.690 0.180 RESID 86 (E): N 123.900 123.900 124.784 -0.884 RESID 86 (E): HA 4.250 4.250 4.212 0.038 RESID 86 (E): C 176.200 176.200 177.073 -0.873 RESID 86 (E): CA 57.800 57.800 57.974 -0.174 RESID 86 (E): CB 29.100 29.100 29.684 -0.584 RESID 86 (E): H 9.240 9.240 8.709 0.531 RESID 87 (N): N 115.900 115.900 116.279 -0.379 RESID 87 (N): HA 4.830 4.830 4.700 0.130 RESID 87 (N): C 174.600 174.600 174.779 -0.179 RESID 87 (N): CA 53.200 53.200 53.779 -0.579 RESID 87 (N): CB 39.400 39.400 38.589 0.811 RESID 87 (N): H 8.050 8.050 7.821 0.229 RESID 88 (R): N 119.300 119.300 119.507 -0.207 RESID 88 (R): HA 4.050 4.050 4.415 -0.365 RESID 88 (R): C 176.600 176.600 175.049 1.551 RESID 88 (R): CA 56.600 56.600 55.664 0.936 RESID 88 (R): CB 30.600 30.600 31.398 -0.798 RESID 88 (R): H 7.230 7.230 7.125 0.105 RESID 89 (V): N 124.700 124.700 121.270 3.430 RESID 89 (V): HA 4.290 4.290 4.418 -0.128 RESID 89 (V): CA 60.000 60.000 59.656 0.344 RESID 89 (V): CB 33.100 33.100 32.176 0.924 RESID 89 (V): H 8.780 8.780 8.352 0.428 RESID 90 (P): HA 4.510 4.510 4.568 -0.058 RESID 90 (P): C 175.100 175.100 175.226 -0.126 RESID 90 (P): CA 63.100 63.100 62.188 0.912 RESID 90 (P): CB 32.600 32.600 33.371 -0.771 RESID 91 (V): N 121.600 121.600 120.400 1.200 RESID 91 (V): HA 4.810 4.810 4.436 0.374 RESID 91 (V): C 176.100 176.100 175.884 0.216 RESID 91 (V): CA 61.300 61.300 61.592 -0.292 RESID 91 (V): CB 34.200 34.200 33.416 0.784 RESID 91 (V): H 8.030 8.030 8.257 -0.227 RESID 92 (V): N 124.800 124.800 128.224 -3.424 RESID 92 (V): HA 4.540 4.540 4.239 0.301 RESID 92 (V): C 173.600 173.600 174.640 -1.040 RESID 92 (V): CA 59.700 59.700 61.203 -1.503 RESID 92 (V): CB 34.900 34.900 32.282 2.618 RESID 92 (V): H 8.640 8.640 8.411 0.229 RESID 93 (Y): N 124.700 124.700 127.238 -2.538 RESID 93 (Y): HA 4.930 4.930 4.480 0.450 RESID 93 (Y): C 175.700 175.700 175.869 -0.169 RESID 93 (Y): CA 57.400 57.400 58.107 -0.707 RESID 93 (Y): CB 38.500 38.500 36.939 1.561 RESID 93 (Y): H 8.800 8.800 8.436 0.364 RESID 94 (I): N 123.100 123.100 125.746 -2.646 RESID 94 (I): HA 4.510 4.510 4.056 0.454 RESID 94 (I): C 173.700 173.700 175.619 -1.919 RESID 94 (I): CA 59.200 59.200 60.457 -1.257 RESID 94 (I): CB 41.500 41.500 37.217 4.284 RESID 94 (I): H 9.000 9.000 7.877 1.123 RESID 95 (A): N 128.000 128.000 130.854 -2.854 RESID 95 (A): HA 4.990 4.990 4.628 0.362 RESID 95 (A): C 177.000 177.000 176.208 0.792 RESID 95 (A): CA 50.500 50.500 50.869 -0.369 RESID 95 (A): CB 20.400 20.400 19.228 1.172 RESID 95 (A): H 8.450 8.450 8.674 -0.224 RESID 96 (E): N 122.200 122.200 122.598 -0.398 RESID 96 (E): HA 4.520 4.520 4.583 -0.063 RESID 96 (E): C 176.000 176.000 174.287 1.713 RESID 96 (E): CA 55.500 55.500 56.311 -0.811 RESID 96 (E): CB 32.800 32.800 31.286 1.514 RESID 96 (E): H 8.850 8.850 8.448 0.402 RESID 97 (S): N 118.600 118.600 118.579 0.021 RESID 97 (S): HA 4.430 4.430 4.628 -0.198 RESID 97 (S): C 174.200 174.200 174.025 0.175 RESID 97 (S): CA 58.500 58.500 58.004 0.496 RESID 97 (S): CB 63.800 63.800 65.080 -1.280 RESID 97 (S): H 8.650 8.650 8.140 0.510 RESID 98 (D): N 123.200 123.200 123.157 0.043 RESID 98 (D): HA 4.670 4.670 4.944 -0.274 RESID 98 (D): C 175.500 175.500 176.441 -0.941 RESID 98 (D): CA 54.400 54.400 54.388 0.012 RESID 98 (D): CB 41.400 41.400 41.247 0.153 RESID 98 (D): H 8.500 8.500 8.993 -0.493 N HA C CA CB H RESID 10 (H): ----- -0.018 0.070 0.318 1.697 ----- RESID 11 (M): -0.321 -0.030 -0.086 -1.703 -0.474 -0.175 RESID 12 (K): 3.161 -0.251 0.092 0.310 -0.152 0.037 RESID 13 (R): 0.609 -0.141 0.572 0.178 -0.222 -0.517 RESID 14 (S): 3.827 -0.342 0.074 1.022 -1.862 0.443 RESID 15 (G): 0.323 ----- -0.187 -1.677 ----- -0.581 RESID 16 (R): -1.032 -0.080 -0.841 1.230 -0.081 0.438 RESID 17 (E): -0.737 -0.722 0.782 -0.486 0.806 -0.253 RESID 18 (I): -0.390 0.368 -0.655 -0.180 1.676 0.774 RESID 19 (T): -1.498 0.217 -0.050 0.114 0.530 0.284 RESID 20 (W): -1.155 0.010 -0.689 -0.474 -0.105 0.465 RESID 21 (K): -0.700 -0.162 -0.153 -0.349 0.230 0.129 RESID 22 (D): -0.601 -0.169 -0.230 -0.240 0.601 -0.197 RESID 23 (F): -2.281 -0.027 0.435 -0.241 -1.299 0.154 RESID 24 (V): 2.169 -0.142 0.092 0.578 1.490 0.299 RESID 25 (N): -1.309 -0.212 -0.944 0.043 0.476 0.099 RESID 26 (N): -3.826 0.082 -0.847 -0.944 -0.974 0.513 RESID 27 (Y): -3.803 0.180 -0.221 -1.413 0.276 -0.637 RESID 28 (L): 1.468 0.010 0.896 0.733 0.069 -0.033 RESID 29 (S): -4.473 -0.059 -1.626 -0.230 0.403 -0.086 RESID 30 (K): -2.028 0.129 0.777 -1.166 0.162 -0.660 RESID 31 (G): -0.064 ----- 0.018 1.154 ----- 0.043 RESID 32 (V): -5.303 0.375 -0.834 -2.263 0.036 -0.418 RESID 33 (V): 1.932 -0.696 -1.288 1.630 0.191 0.630 RESID 34 (D): 2.209 0.206 0.036 -1.301 0.830 0.493 RESID 35 (R): -0.549 -0.259 -0.928 0.598 -0.060 0.112 RESID 36 (L): -1.848 -0.065 -1.139 -0.614 0.484 -0.350 RESID 37 (E): -3.990 0.252 -1.542 -1.683 1.414 -0.195 RESID 38 (V): -2.181 -0.163 0.242 -0.039 -0.616 0.840 RESID 39 (V): 2.464 0.506 -0.182 -0.318 1.056 1.486 RESID 40 (N): 0.096 0.217 -1.332 -0.627 0.906 0.157 RESID 41 (K): -1.367 -0.484 -1.658 -0.474 -0.485 1.718 RESID 42 (R): -0.590 0.510 -1.768 -0.801 3.173 0.465 RESID 43 (F): 2.401 0.146 -2.029 -0.265 -0.273 0.415 RESID 44 (V): 1.200 0.640 0.087 -1.562 0.571 0.584 RESID 45 (R): -2.752 0.269 0.369 0.446 0.526 0.871 RESID 46 (V): -2.520 0.061 -0.354 -0.240 1.529 0.192 RESID 47 (T): -3.168 0.284 0.419 -1.044 0.126 -0.022 RESID 48 (F): -0.319 0.147 -1.023 -0.606 1.641 0.237 RESID 49 (T): -1.171 -0.403 ----- 0.824 -0.793 -0.144 RESID 50 (P): ----- -0.010 0.172 0.300 0.540 ----- RESID 51 (G): -1.055 ----- 0.394 0.315 ----- 0.231 RESID 52 (K): -0.915 -0.081 0.287 -0.522 -1.291 -0.231 RESID 53 (T): -3.509 -0.480 ----- 0.380 0.219 -0.137 RESID 54 (P): ----- -0.052 0.817 0.961 0.165 ----- RESID 55 (V): 0.240 0.182 -0.237 -0.673 0.894 -0.025 RESID 56 (D): -0.461 -0.029 0.758 1.064 1.868 0.020 RESID 57 (G): -1.375 ----- 0.387 1.189 ----- -0.116 RESID 58 (Q): -4.348 0.235 0.435 1.953 0.733 0.570 RESID 59 (Y): -5.655 0.237 1.099 -2.018 0.250 0.371 RESID 60 (V): -1.977 0.082 -0.555 -0.107 0.749 -0.374 RESID 61 (W): -0.373 0.583 -0.803 -0.620 0.256 0.299 RESID 62 (F): -2.594 0.179 1.213 -1.362 0.669 0.230 RESID 63 (N): 0.136 0.064 0.375 1.032 0.871 0.905 RESID 64 (I): -2.739 0.062 0.221 0.169 1.013 -0.070 RESID 65 (G): 1.217 ----- -0.801 0.304 ----- -0.059 RESID 66 (S): -5.643 -0.150 1.046 -0.566 0.308 -0.466 RESID 67 (V): 1.203 -0.032 -0.453 0.998 -0.255 0.531 RESID 68 (D): 1.117 -0.240 0.520 -0.656 0.295 -0.305 RESID 69 (T): -1.066 -0.132 -0.787 -0.201 0.574 -0.319 RESID 70 (F): -0.004 0.277 -0.965 -0.478 0.311 -0.289 RESID 71 (E): -0.591 -0.193 1.041 0.334 -0.331 0.415 RESID 72 (R): 0.744 0.137 0.710 0.640 0.746 0.051 RESID 73 (N): 1.263 -0.056 0.670 0.222 -0.164 0.387 RESID 74 (L): -0.061 -0.131 0.585 -0.045 0.075 0.986 RESID 75 (E): 1.889 0.136 -0.484 0.290 0.190 -0.272 RESID 76 (T): -2.064 -0.318 -0.330 0.417 0.109 0.552 RESID 77 (L): -0.682 -0.103 0.283 -1.061 0.420 -0.002 RESID 78 (Q): -1.827 -0.038 -0.986 2.149 0.801 0.121 RESID 79 (Q): -0.039 0.153 1.313 0.331 -0.415 0.123 RESID 80 (E): 1.535 -0.026 0.212 0.490 -0.087 0.466 RESID 81 (L): 0.949 -0.035 -0.446 0.218 0.518 0.274 RESID 82 (G): 1.324 ----- -0.082 0.909 ----- 0.311 RESID 83 (I): -1.511 -0.001 0.527 -1.119 -0.150 0.460 RESID 84 (E): 1.293 0.044 1.628 0.130 1.061 0.885 RESID 85 (G): -0.695 ----- 1.056 1.114 ----- 0.180 RESID 86 (E): -0.884 0.038 -0.873 -0.174 -0.584 0.531 RESID 87 (N): -0.379 0.130 -0.179 -0.579 0.811 0.229 RESID 88 (R): -0.207 -0.365 1.551 0.936 -0.798 0.105 RESID 89 (V): 3.430 -0.128 ----- 0.344 0.924 0.428 RESID 90 (P): ----- -0.058 -0.126 0.912 -0.771 ----- RESID 91 (V): 1.200 0.374 0.216 -0.292 0.784 -0.227 RESID 92 (V): -3.424 0.301 -1.040 -1.503 2.618 0.229 RESID 93 (Y): -2.538 0.450 -0.169 -0.707 1.561 0.364 RESID 94 (I): -2.646 0.454 -1.919 -1.257 4.284 1.123 RESID 95 (A): -2.854 0.362 0.792 -0.369 1.172 -0.224 RESID 96 (E): -0.398 -0.063 1.713 -0.811 1.514 0.402 RESID 97 (S): 0.021 -0.198 0.175 0.496 -1.280 0.510 RESID 98 (D): 0.043 -0.274 -0.941 0.012 0.153 -0.493 DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 85 Average Difference: 0.741 +/- 2.035 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 82 Average Difference: -0.018 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 86 Average Difference: 0.089 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 90 Average Difference: 0.115 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 82 Average Difference: -0.425 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 85 Average Difference: -0.192 +/- 0.450 ppm