For BMRB entry 19717: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.525 -0.285 RESID 2 (E): C 173.400 173.400 177.008 -3.608 RESID 2 (E): CA 53.600 53.600 56.071 -2.471 RESID 2 (E): CB 27.000 27.000 30.841 -3.841 RESID 3 (E): N 121.100 121.100 119.817 1.283 RESID 3 (E): HA 4.380 4.380 3.867 0.513 RESID 3 (E): C 173.000 173.000 174.845 -1.845 RESID 3 (E): CA 54.400 54.400 57.272 -2.872 RESID 3 (E): CB 27.100 27.100 29.313 -2.213 RESID 3 (E): H 8.510 8.510 8.573 -0.063 RESID 4 (L): N 122.500 122.500 120.968 1.532 RESID 4 (L): HA 4.550 4.550 4.781 -0.231 RESID 4 (L): C 173.000 173.000 175.480 -2.480 RESID 4 (L): CA 50.500 50.500 53.159 -2.659 RESID 4 (L): CB 41.700 41.700 46.892 -5.192 RESID 4 (L): H 8.470 8.470 8.695 -0.225 RESID 5 (K): N 119.200 119.200 119.344 -0.144 RESID 5 (K): HA 5.420 5.420 5.370 0.050 RESID 5 (K): C 172.300 172.300 174.336 -2.036 RESID 5 (K): CA 52.300 52.300 54.736 -2.436 RESID 5 (K): CB 33.000 33.000 36.662 -3.662 RESID 5 (K): H 8.580 8.580 8.172 0.408 RESID 6 (I): N 116.900 116.900 121.881 -4.981 RESID 6 (I): HA 4.110 4.110 4.617 -0.507 RESID 6 (I): C 169.800 169.800 173.364 -3.564 RESID 6 (I): CA 55.500 55.500 59.356 -3.856 RESID 6 (I): CB 38.000 38.000 41.319 -3.319 RESID 6 (I): H 8.180 8.180 8.980 -0.800 RESID 7 (T): N 122.800 122.800 125.781 -2.981 RESID 7 (T): HA 5.220 5.220 5.069 0.151 RESID 7 (T): C 169.900 169.900 173.624 -3.724 RESID 7 (T): CA 58.400 58.400 61.700 -3.300 RESID 7 (T): CB 68.700 68.700 69.460 -0.761 RESID 7 (T): H 8.580 8.580 8.345 0.235 RESID 8 (F): N 124.100 124.100 124.758 -0.658 RESID 8 (F): HA 5.150 5.150 5.490 -0.340 RESID 8 (F): C 172.300 172.300 175.263 -2.963 RESID 8 (F): CA 53.600 53.600 54.926 -1.326 RESID 8 (F): CB 40.100 40.100 41.121 -1.021 RESID 8 (F): H 9.300 9.300 9.298 0.002 RESID 9 (I): N 122.600 122.600 122.269 0.331 RESID 9 (I): HA 4.580 4.580 4.664 -0.084 RESID 9 (I): C 173.600 173.600 176.421 -2.821 RESID 9 (I): CA 58.200 58.200 61.043 -2.843 RESID 9 (I): CB 34.500 34.500 38.234 -3.734 RESID 9 (I): H 9.150 9.150 8.555 0.595 RESID 10 (L): N 126.500 126.500 127.492 -0.992 RESID 10 (L): HA 4.320 4.320 4.317 0.003 RESID 10 (L): C 176.500 176.500 177.870 -1.370 RESID 10 (L): CA 52.200 52.200 55.034 -2.834 RESID 10 (L): CB 37.500 37.500 42.133 -4.633 RESID 10 (L): H 9.040 9.040 8.941 0.099 RESID 11 (K): N 118.700 118.700 120.427 -1.727 RESID 11 (K): HA 3.960 3.960 4.154 -0.194 RESID 11 (K): C 174.100 174.100 178.009 -3.909 RESID 11 (K): CA 57.400 57.400 58.902 -1.502 RESID 11 (K): CB 28.900 28.900 32.355 -3.455 RESID 11 (K): H 8.610 8.610 8.871 -0.261 RESID 12 (D): N 114.400 114.400 115.460 -1.060 RESID 12 (D): HA 4.520 4.520 4.517 0.003 RESID 12 (D): C 174.500 174.500 176.834 -2.334 RESID 12 (D): CA 50.400 50.400 54.737 -4.337 RESID 12 (D): CB 37.200 37.200 41.558 -4.358 RESID 12 (D): H 7.660 7.660 8.150 -0.490 RESID 13 (G): N 109.100 109.100 106.187 2.913 RESID 13 (G): C 171.600 171.600 174.646 -3.046 RESID 13 (G): CA 42.400 42.400 44.833 -2.433 RESID 13 (G): H 8.130 8.130 7.767 0.363 RESID 14 (S): N 117.900 117.900 116.824 1.076 RESID 14 (S): HA 4.280 4.280 4.354 -0.074 RESID 14 (S): C 169.000 169.000 173.525 -4.525 RESID 14 (S): CA 56.500 56.500 59.003 -2.503 RESID 14 (S): CB 61.000 61.000 63.903 -2.903 RESID 14 (S): H 8.110 8.110 8.155 -0.045 RESID 15 (Q): N 116.200 116.200 120.040 -3.840 RESID 15 (Q): HA 5.660 5.660 5.115 0.545 RESID 15 (Q): C 173.500 173.500 175.912 -2.412 RESID 15 (Q): CA 51.700 51.700 55.155 -3.455 RESID 15 (Q): CB 29.000 29.000 30.996 -1.996 RESID 15 (Q): H 8.310 8.310 8.494 -0.184 RESID 16 (K): N 122.700 122.700 124.357 -1.657 RESID 16 (K): HA 4.330 4.330 4.619 -0.289 RESID 16 (K): C 171.300 171.300 174.398 -3.098 RESID 16 (K): CA 51.900 51.900 55.358 -3.458 RESID 16 (K): CB 34.000 34.000 36.159 -2.159 RESID 16 (K): H 8.780 8.780 9.155 -0.375 RESID 17 (T): N 120.100 120.100 120.776 -0.676 RESID 17 (T): HA 5.220 5.220 4.916 0.304 RESID 17 (T): C 170.500 170.500 173.272 -2.772 RESID 17 (T): CA 58.700 58.700 61.540 -2.840 RESID 17 (T): CB 67.900 67.900 70.010 -2.110 RESID 17 (T): H 8.170 8.170 8.481 -0.311 RESID 18 (Y): N 125.400 125.400 125.743 -0.343 RESID 18 (Y): HA 4.840 4.840 4.764 0.076 RESID 18 (Y): C 173.600 173.600 174.627 -1.027 RESID 18 (Y): CA 53.300 53.300 54.705 -1.405 RESID 18 (Y): CB 39.100 39.100 41.396 -2.296 RESID 18 (Y): H 9.010 9.010 9.166 -0.156 RESID 19 (E): C 174.200 174.200 175.866 -1.666 RESID 19 (E): CA 52.900 52.900 55.901 -3.001 RESID 19 (E): CB 27.300 27.300 31.280 -3.980 RESID 20 (V): N 118.900 118.900 117.574 1.326 RESID 20 (V): HA 4.840 4.840 4.743 0.097 RESID 20 (V): C 171.200 171.200 173.799 -2.599 RESID 20 (V): CA 56.600 56.600 59.899 -3.299 RESID 20 (V): CB 32.700 32.700 35.211 -2.511 RESID 20 (V): H 9.170 9.170 8.694 0.476 RESID 21 (C): N 117.300 117.300 119.986 -2.686 RESID 21 (C): HA 4.760 4.760 4.643 0.117 RESID 21 (C): C 171.400 171.400 174.714 -3.314 RESID 21 (C): CA 54.900 54.900 58.454 -3.554 RESID 21 (C): CB 27.200 27.200 28.217 -1.017 RESID 21 (C): H 8.690 8.690 8.658 0.032 RESID 22 (E): N 120.700 120.700 120.771 -0.071 RESID 22 (E): HA 3.410 3.410 4.117 -0.707 RESID 22 (E): C 174.300 174.300 177.128 -2.828 RESID 22 (E): CA 55.100 55.100 56.713 -1.613 RESID 22 (E): CB 26.800 26.800 29.733 -2.933 RESID 22 (E): H 8.530 8.530 8.325 0.205 RESID 23 (G): N 112.300 112.300 111.621 0.679 RESID 23 (G): C 171.000 171.000 174.145 -3.145 RESID 23 (G): CA 42.400 42.400 45.112 -2.712 RESID 23 (G): H 8.750 8.750 8.993 -0.243 RESID 24 (E): N 119.200 119.200 122.271 -3.071 RESID 24 (E): HA 4.330 4.330 4.465 -0.135 RESID 24 (E): C 174.400 174.400 176.449 -2.049 RESID 24 (E): CA 54.100 54.100 55.672 -1.572 RESID 24 (E): CB 28.100 28.100 30.150 -2.050 RESID 24 (E): H 7.130 7.130 7.802 -0.672 RESID 25 (T): N 113.600 113.600 120.626 -7.026 RESID 25 (T): HA 5.510 5.510 4.257 1.253 RESID 25 (T): C 173.100 173.100 175.480 -2.380 RESID 25 (T): CA 57.000 57.000 63.338 -6.338 RESID 25 (T): CB 68.700 68.700 69.613 -0.913 RESID 25 (T): H 9.100 9.100 8.392 0.708 RESID 26 (I): N 120.200 120.200 124.030 -3.830 RESID 26 (I): HA 3.630 3.630 3.984 -0.354 RESID 26 (I): C 174.700 174.700 177.892 -3.192 RESID 26 (I): CA 63.700 63.700 63.227 0.473 RESID 26 (I): CB 33.000 33.000 36.328 -3.328 RESID 26 (I): H 7.860 7.860 8.456 -0.596 RESID 27 (L): N 117.600 117.600 117.748 -0.148 RESID 27 (L): HA 3.750 3.750 4.077 -0.327 RESID 27 (L): C 174.000 174.000 178.264 -4.264 RESID 27 (L): CA 54.900 54.900 58.834 -3.934 RESID 27 (L): CB 39.300 39.300 40.868 -1.568 RESID 27 (L): H 6.580 6.580 7.600 -1.020 RESID 28 (D): N 120.000 120.000 120.542 -0.542 RESID 28 (D): HA 4.250 4.250 4.511 -0.261 RESID 28 (D): C 177.900 177.900 178.632 -0.732 RESID 28 (D): CA 55.000 55.000 57.565 -2.565 RESID 28 (D): CB 36.900 36.900 40.543 -3.643 RESID 28 (D): H 7.900 7.900 8.240 -0.340 RESID 29 (I): N 122.200 122.200 120.923 1.277 RESID 29 (I): HA 3.740 3.740 4.011 -0.271 RESID 29 (I): C 175.700 175.700 177.894 -2.194 RESID 29 (I): CA 62.100 62.100 64.671 -2.571 RESID 29 (I): CB 36.500 36.500 38.056 -1.556 RESID 29 (I): H 8.380 8.380 8.237 0.143 RESID 30 (A): N 122.600 122.600 123.409 -0.809 RESID 30 (A): HA 3.340 3.340 3.760 -0.420 RESID 30 (A): C 177.400 177.400 179.690 -2.290 RESID 30 (A): CA 52.800 52.800 55.574 -2.774 RESID 30 (A): CB 16.800 16.800 18.170 -1.370 RESID 30 (A): H 8.320 8.320 8.698 -0.378 RESID 31 (Q): N 115.900 115.900 116.219 -0.319 RESID 31 (Q): HA 4.160 4.160 4.263 -0.103 RESID 31 (Q): C 178.100 178.100 178.339 -0.239 RESID 31 (Q): CA 56.700 56.700 57.449 -0.749 RESID 31 (Q): CB 25.200 25.200 28.868 -3.668 RESID 31 (Q): H 8.630 8.630 8.448 0.182 RESID 32 (G): N 108.500 108.500 106.955 1.545 RESID 32 (G): C 171.700 171.700 175.176 -3.476 RESID 32 (G): CA 43.200 43.200 45.643 -2.443 RESID 32 (G): H 8.230 8.230 7.949 0.281 RESID 33 (H): N 115.400 115.400 119.249 -3.849 RESID 33 (H): HA 4.430 4.430 4.567 -0.137 RESID 33 (H): C 170.100 170.100 174.226 -4.126 RESID 33 (H): CA 53.400 53.400 56.221 -2.821 RESID 33 (H): CB 25.500 25.500 30.676 -5.176 RESID 33 (H): H 7.030 7.030 7.916 -0.886 RESID 34 (N): N 114.000 114.000 115.466 -1.466 RESID 34 (N): HA 4.330 4.330 4.366 -0.036 RESID 34 (N): C 172.000 172.000 174.921 -2.921 RESID 34 (N): CA 52.100 52.100 53.765 -1.665 RESID 34 (N): CB 34.000 34.000 36.085 -2.085 RESID 34 (N): H 7.680 7.680 7.710 -0.030 RESID 35 (L): N 115.700 115.700 119.504 -3.804 RESID 35 (L): HA 4.250 4.250 4.195 0.055 RESID 35 (L): C 174.900 174.900 177.456 -2.556 RESID 35 (L): CA 51.300 51.300 55.153 -3.853 RESID 35 (L): CB 39.200 39.200 42.456 -3.256 RESID 35 (L): H 7.970 7.970 7.919 0.051 RESID 36 (D): N 120.200 120.200 124.868 -4.668 RESID 36 (D): HA 4.430 4.430 4.621 -0.191 RESID 36 (D): C 171.100 171.100 174.991 -3.891 RESID 36 (D): CA 51.000 51.000 54.600 -3.600 RESID 36 (D): CB 36.200 36.200 40.563 -4.363 RESID 36 (D): H 8.580 8.580 8.522 0.058 RESID 37 (M): N 123.000 123.000 121.012 1.988 RESID 37 (M): HA 4.280 4.280 4.880 -0.600 RESID 37 (M): C 171.200 171.200 173.894 -2.694 RESID 37 (M): CA 52.800 52.800 55.302 -2.502 RESID 37 (M): CB 33.000 33.000 34.773 -1.772 RESID 37 (M): H 7.690 7.690 7.685 0.005 RESID 38 (E): N 126.800 126.800 122.213 4.587 RESID 38 (E): HA 4.290 4.290 4.564 -0.274 RESID 38 (E): C 174.300 174.300 175.483 -1.183 RESID 38 (E): CA 53.200 53.200 54.963 -1.763 RESID 38 (E): CB 29.400 29.400 32.712 -3.312 RESID 38 (E): H 8.940 8.940 8.353 0.587 RESID 39 (G): N 112.500 112.500 107.976 4.524 RESID 39 (G): C 171.100 171.100 173.008 -1.908 RESID 39 (G): CA 42.400 42.400 45.478 -3.079 RESID 40 (A): N 120.600 120.600 122.018 -1.418 RESID 51 (H): C 170.700 170.700 174.946 -4.246 RESID 51 (H): CA 52.800 52.800 53.855 -1.055 RESID 51 (H): CB 27.700 27.700 29.281 -1.581 RESID 52 (V): N 119.100 119.100 118.268 0.832 RESID 52 (V): HA 4.610 4.610 5.146 -0.536 RESID 52 (V): C 170.100 170.100 173.790 -3.690 RESID 52 (V): CA 56.700 56.700 59.931 -3.231 RESID 52 (V): CB 33.800 33.800 35.897 -2.097 RESID 52 (V): H 9.400 9.400 8.648 0.752 RESID 53 (I): N 121.900 121.900 121.406 0.494 RESID 53 (I): HA 4.010 4.010 4.871 -0.861 RESID 53 (I): C 174.400 174.400 173.490 0.910 RESID 53 (I): CA 58.700 58.700 58.093 0.607 RESID 53 (I): CB 36.300 36.300 41.574 -5.274 RESID 53 (I): H 8.690 8.690 8.865 -0.175 RESID 54 (V): N 129.700 129.700 127.634 2.066 RESID 54 (V): HA 3.870 3.870 4.600 -0.730 RESID 54 (V): C 172.500 172.500 174.706 -2.206 RESID 54 (V): CA 60.900 60.900 59.663 1.238 RESID 54 (V): CB 29.600 29.600 34.946 -5.346 RESID 54 (V): H 8.320 8.320 8.591 -0.271 RESID 55 (D): N 129.000 129.000 127.366 1.634 RESID 55 (D): HA 4.590 4.590 4.707 -0.117 RESID 55 (D): C 173.700 173.700 175.279 -1.579 RESID 55 (D): CA 50.700 50.700 53.571 -2.871 RESID 55 (D): CB 40.500 40.500 41.997 -1.497 RESID 55 (D): H 8.150 8.150 8.074 0.076 RESID 56 (P): HA 4.170 4.170 4.416 -0.246 RESID 56 (P): C 174.900 174.900 177.128 -2.228 RESID 56 (P): CA 63.000 63.000 64.484 -1.484 RESID 56 (P): CB 29.400 29.400 31.749 -2.349 RESID 57 (D): N 117.200 117.200 117.881 -0.681 RESID 57 (D): HA 4.370 4.370 4.435 -0.065 RESID 57 (D): C 174.100 174.100 177.431 -3.331 RESID 57 (D): CA 53.700 53.700 56.668 -2.968 RESID 57 (D): CB 36.800 36.800 40.930 -4.130 RESID 57 (D): H 9.110 9.110 8.592 0.518 RESID 58 (Y): N 115.700 115.700 116.763 -1.063 RESID 58 (Y): HA 4.360 4.360 4.537 -0.177 RESID 58 (Y): C 173.200 173.200 177.615 -4.415 RESID 58 (Y): CA 56.700 56.700 59.024 -2.324 RESID 58 (Y): CB 38.900 38.900 39.174 -0.274 RESID 58 (Y): H 8.200 8.200 7.797 0.403 RESID 59 (Y): N 119.800 119.800 121.314 -1.514 RESID 59 (Y): HA 3.780 3.780 4.225 -0.445 RESID 59 (Y): CA 60.100 60.100 59.207 0.893 RESID 59 (Y): CB 36.400 36.400 38.467 -2.067 RESID 59 (Y): H 7.420 7.420 8.196 -0.776 RESID 60 (D): N 115.300 115.300 118.898 -3.598 RESID 60 (D): HA 4.360 4.360 4.391 -0.031 RESID 60 (D): C 173.100 173.100 176.521 -3.421 RESID 60 (D): CA 53.400 53.400 56.108 -2.708 RESID 60 (D): CB 37.500 37.500 40.450 -2.950 RESID 60 (D): H 8.450 8.450 8.418 0.032 RESID 61 (A): N 120.100 120.100 120.883 -0.783 RESID 61 (A): HA 4.180 4.180 4.355 -0.175 RESID 61 (A): C 175.000 175.000 177.200 -2.200 RESID 61 (A): CA 49.300 49.300 52.511 -3.211 RESID 61 (A): CB 16.200 16.200 19.669 -3.469 RESID 61 (A): H 7.310 7.310 7.944 -0.634 RESID 62 (L): N 118.000 118.000 121.010 -3.010 RESID 62 (L): HA 4.290 4.290 4.717 -0.427 RESID 62 (L): C 171.800 171.800 174.961 -3.161 RESID 62 (L): CA 50.100 50.100 52.600 -2.500 RESID 62 (L): CB 38.700 38.700 42.126 -3.426 RESID 62 (L): H 6.780 6.780 7.623 -0.843 RESID 63 (P): HA 4.320 4.320 4.503 -0.183 RESID 63 (P): C 173.500 173.500 175.683 -2.183 RESID 63 (P): CA 59.700 59.700 62.181 -2.481 RESID 63 (P): CB 28.500 28.500 32.511 -4.011 RESID 64 (E): N 124.200 124.200 117.931 6.269 RESID 64 (E): HA 4.180 4.180 4.667 -0.487 RESID 64 (E): C 172.300 172.300 174.608 -2.308 RESID 64 (E): CA 52.500 52.500 53.892 -1.391 RESID 64 (E): CB 25.800 25.800 31.534 -5.734 RESID 64 (E): H 8.550 8.550 8.352 0.198 RESID 65 (P): HA 4.200 4.200 4.567 -0.367 RESID 65 (P): C 174.600 174.600 176.358 -1.758 RESID 65 (P): CA 60.600 60.600 62.180 -1.580 RESID 65 (P): CB 28.500 28.500 33.469 -4.969 RESID 66 (E): N 123.000 123.000 119.237 3.763 RESID 66 (E): HA 4.330 4.330 4.128 0.202 RESID 66 (E): C 174.200 174.200 177.341 -3.141 RESID 66 (E): CA 52.500 52.500 57.002 -4.502 RESID 66 (E): CB 27.300 27.300 30.379 -3.079 RESID 66 (E): H 8.950 8.950 8.633 0.317 RESID 67 (D): N 120.500 120.500 121.632 -1.132 RESID 67 (D): HA 4.240 4.240 4.590 -0.350 RESID 67 (D): C 174.900 174.900 176.702 -1.802 RESID 67 (D): CA 55.400 55.400 56.621 -1.221 RESID 67 (D): CB 37.500 37.500 40.934 -3.434 RESID 67 (D): H 8.710 8.710 8.680 0.030 RESID 68 (D): N 116.700 116.700 117.402 -0.702 RESID 68 (D): HA 4.240 4.240 4.581 -0.341 RESID 68 (D): C 175.500 175.500 177.398 -1.898 RESID 68 (D): CA 54.300 54.300 56.082 -1.782 RESID 68 (D): CB 36.500 36.500 41.257 -4.757 RESID 68 (D): H 8.430 8.430 8.530 -0.100 RESID 69 (E): N 122.700 122.700 118.351 4.349 RESID 69 (E): HA 4.150 4.150 4.231 -0.081 RESID 69 (E): C 175.200 175.200 178.547 -3.347 RESID 69 (E): CA 56.200 56.200 58.257 -2.057 RESID 69 (E): CB 26.000 26.000 30.424 -4.424 RESID 69 (E): H 7.390 7.390 7.890 -0.500 RESID 70 (N): N 118.600 118.600 118.325 0.275 RESID 70 (N): HA 4.360 4.360 4.502 -0.142 RESID 70 (N): C 175.200 175.200 176.675 -1.475 RESID 70 (N): CA 53.700 53.700 55.694 -1.994 RESID 70 (N): CB 34.800 34.800 37.791 -2.991 RESID 70 (N): H 8.010 8.010 8.770 -0.760 RESID 71 (D): N 119.300 119.300 120.033 -0.733 RESID 71 (D): HA 4.250 4.250 4.407 -0.157 RESID 71 (D): C 176.000 176.000 177.688 -1.688 RESID 71 (D): CA 54.600 54.600 56.858 -2.257 RESID 71 (D): CB 37.200 37.200 40.805 -3.605 RESID 71 (D): H 8.250 8.250 8.336 -0.086 RESID 72 (M): N 117.400 117.400 116.007 1.393 RESID 72 (M): HA 4.370 4.370 4.160 0.210 RESID 72 (M): C 177.800 177.800 176.949 0.851 RESID 72 (M): CA 53.700 53.700 58.201 -4.501 RESID 72 (M): CB 32.400 32.400 32.841 -0.441 RESID 72 (M): H 7.240 7.240 7.588 -0.348 RESID 73 (L): N 122.600 122.600 115.785 6.815 RESID 73 (L): HA 3.760 3.760 4.303 -0.543 RESID 73 (L): C 175.700 175.700 178.961 -3.261 RESID 73 (L): CA 54.900 54.900 56.325 -1.425 RESID 73 (L): CB 38.100 38.100 41.999 -3.899 RESID 73 (L): H 8.680 8.680 7.269 1.411 RESID 74 (D): N 115.500 115.500 119.494 -3.994 RESID 74 (D): HA 4.340 4.340 4.398 -0.058 RESID 74 (D): C 174.700 174.700 177.793 -3.093 RESID 74 (D): CA 54.300 54.300 56.614 -2.314 RESID 74 (D): CB 38.200 38.200 40.629 -2.429 RESID 74 (D): H 7.490 7.490 7.795 -0.305 RESID 75 (L): N 116.300 116.300 117.690 -1.390 RESID 75 (L): HA 4.300 4.300 4.213 0.087 RESID 75 (L): C 174.500 174.500 176.820 -2.320 RESID 75 (L): CA 51.300 51.300 55.059 -3.760 RESID 75 (L): CB 39.600 39.600 41.486 -1.886 RESID 75 (L): H 6.980 6.980 7.365 -0.385 RESID 76 (A): N 123.900 123.900 120.431 3.469 RESID 76 (A): HA 4.100 4.100 4.247 -0.147 RESID 76 (A): C 174.500 174.500 176.773 -2.273 RESID 76 (A): CA 49.500 49.500 51.549 -2.049 RESID 76 (A): CB 15.400 15.400 20.011 -4.611 RESID 76 (A): H 7.690 7.690 7.588 0.102 RESID 77 (Y): N 122.100 122.100 123.140 -1.040 RESID 77 (Y): HA 4.430 4.430 4.357 0.073 RESID 77 (Y): C 174.400 174.400 177.262 -2.862 RESID 77 (Y): CA 54.900 54.900 59.456 -4.556 RESID 77 (Y): CB 35.700 35.700 39.595 -3.895 RESID 77 (Y): H 8.040 8.040 8.631 -0.591 RESID 78 (G): N 114.000 114.000 113.559 0.441 RESID 78 (G): C 171.700 171.700 173.906 -2.206 RESID 78 (G): CA 43.800 43.800 44.816 -1.016 RESID 78 (G): H 8.460 8.460 7.875 0.585 RESID 79 (L): N 119.000 119.000 119.828 -0.828 RESID 79 (L): HA 3.790 3.790 4.231 -0.441 RESID 79 (L): C 173.900 173.900 176.762 -2.862 RESID 79 (L): CA 54.000 54.000 54.943 -0.943 RESID 79 (L): CB 39.900 39.900 42.728 -2.828 RESID 79 (L): H 7.110 7.110 7.786 -0.676 RESID 80 (T): N 118.200 118.200 116.743 1.457 RESID 80 (T): HA 4.860 4.860 4.430 0.430 RESID 80 (T): C 173.300 173.300 175.736 -2.436 RESID 80 (T): CA 57.600 57.600 60.950 -3.350 RESID 80 (T): CB 71.000 71.000 69.891 1.109 RESID 80 (T): H 9.220 9.220 8.000 1.220 RESID 81 (E): N 118.000 118.000 120.867 -2.867 RESID 81 (E): HA 4.110 4.110 4.152 -0.042 RESID 81 (E): C 173.900 173.900 176.603 -2.703 RESID 81 (E): CA 55.400 55.400 58.565 -3.165 RESID 81 (E): CB 26.700 26.700 29.442 -2.742 RESID 81 (E): H 9.040 9.040 8.950 0.090 RESID 82 (T): N 106.500 106.500 106.813 -0.313 RESID 82 (T): HA 3.950 3.950 3.886 0.064 RESID 82 (T): C 171.700 171.700 173.415 -1.715 RESID 82 (T): CA 56.800 56.800 59.932 -3.132 RESID 82 (T): CB 63.800 63.800 68.839 -5.039 RESID 82 (T): H 7.670 7.670 7.539 0.131 RESID 83 (S): N 121.400 121.400 119.138 2.262 RESID 83 (S): HA 5.080 5.080 4.576 0.504 RESID 83 (S): C 170.900 170.900 173.993 -3.093 RESID 83 (S): CA 59.000 59.000 59.048 -0.048 RESID 83 (S): CB 61.700 61.700 63.858 -2.158 RESID 83 (S): H 6.940 6.940 7.704 -0.764 RESID 84 (R): N 119.000 119.000 125.875 -6.875 RESID 84 (R): HA 4.870 4.870 4.761 0.109 RESID 84 (R): C 172.400 172.400 174.168 -1.768 RESID 84 (R): CA 49.300 49.300 54.165 -4.865 RESID 84 (R): CB 32.400 32.400 32.747 -0.347 RESID 84 (R): H 9.300 9.300 8.939 0.361 RESID 85 (L): N 120.600 120.600 119.686 0.914 RESID 85 (L): HA 3.780 3.780 5.302 -1.522 RESID 85 (L): CA 53.700 53.700 53.849 -0.149 RESID 85 (L): CB 40.000 40.000 43.237 -3.237 RESID 85 (L): H 9.430 9.430 8.686 0.744 RESID 88 (Q): HA 4.430 4.430 4.141 0.289 RESID 88 (Q): C 172.500 172.500 175.752 -3.252 RESID 88 (Q): CA 51.000 51.000 58.032 -7.032 RESID 88 (Q): CB 27.000 27.000 29.067 -2.067 RESID 89 (I): N 118.700 118.700 119.072 -0.372 RESID 89 (I): HA 4.200 4.200 4.408 -0.208 RESID 89 (I): C 171.000 171.000 173.477 -2.477 RESID 89 (I): CA 57.000 57.000 60.088 -3.088 RESID 89 (I): CB 36.300 36.300 40.547 -4.247 RESID 89 (I): H 6.960 6.960 8.092 -1.132 RESID 90 (K): N 124.100 124.100 126.806 -2.706 RESID 90 (K): HA 4.450 4.450 4.821 -0.371 RESID 90 (K): C 173.500 173.500 175.901 -2.401 RESID 90 (K): CA 51.500 51.500 53.678 -2.178 RESID 90 (K): CB 31.900 31.900 34.126 -2.225 RESID 90 (K): H 8.320 8.320 8.224 0.096 RESID 91 (M): N 118.300 118.300 120.666 -2.366 RESID 91 (M): HA 4.330 4.330 4.578 -0.248 RESID 91 (M): C 174.300 174.300 175.663 -1.363 RESID 91 (M): CA 51.800 51.800 54.962 -3.162 RESID 91 (M): CB 27.200 27.200 30.605 -3.405 RESID 91 (M): H 8.620 8.620 8.410 0.210 RESID 92 (S): N 116.600 116.600 118.990 -2.390 RESID 92 (S): HA 4.610 4.610 4.855 -0.245 RESID 92 (S): C 171.300 171.300 175.143 -3.843 RESID 92 (S): CA 54.000 54.000 56.675 -2.675 RESID 92 (S): CB 63.700 63.700 65.977 -2.277 RESID 92 (S): H 6.980 6.980 8.393 -1.413 RESID 93 (K): N 121.700 121.700 120.029 1.671 RESID 93 (K): HA 3.970 3.970 4.120 -0.150 RESID 93 (K): C 175.200 175.200 177.925 -2.725 RESID 93 (K): CA 56.700 56.700 58.772 -2.072 RESID 93 (K): CB 29.100 29.100 31.783 -2.683 RESID 93 (K): H 9.270 9.270 8.758 0.512 RESID 94 (D): N 116.600 116.600 118.943 -2.343 RESID 94 (D): HA 4.360 4.360 4.578 -0.218 RESID 94 (D): C 174.300 174.300 177.434 -3.134 RESID 94 (D): CA 53.700 53.700 55.983 -2.283 RESID 94 (D): CB 37.900 37.900 41.337 -3.437 RESID 94 (D): H 8.040 8.040 7.693 0.347 RESID 95 (I): N 108.900 108.900 112.491 -3.591 RESID 95 (I): HA 4.660 4.660 4.590 0.070 RESID 95 (I): C 170.600 170.600 174.876 -4.276 RESID 95 (I): CA 57.300 57.300 60.166 -2.866 RESID 95 (I): CB 35.200 35.200 39.351 -4.151 RESID 95 (I): H 7.280 7.280 7.633 -0.353 RESID 96 (D): N 119.700 119.700 121.983 -2.283 RESID 96 (D): HA 4.180 4.180 4.390 -0.210 RESID 96 (D): C 174.900 174.900 176.772 -1.872 RESID 96 (D): CA 53.700 53.700 56.051 -2.351 RESID 96 (D): CB 39.000 39.000 39.528 -0.528 RESID 96 (D): H 6.960 6.960 8.241 -1.281 RESID 97 (G): N 118.500 118.500 111.497 7.003 RESID 97 (G): C 170.500 170.500 174.286 -3.786 RESID 97 (G): CA 42.300 42.300 44.294 -1.994 RESID 97 (G): H 9.260 9.260 8.205 1.055 RESID 98 (I): N 121.300 121.300 122.162 -0.862 RESID 98 (I): HA 4.600 4.600 2.270 2.330 RESID 98 (I): CA 58.600 58.600 62.221 -3.621 RESID 98 (I): CB 34.700 34.700 38.306 -3.606 RESID 98 (I): H 7.660 7.660 8.183 -0.523 RESID 99 (R): HA 5.350 5.350 5.119 0.231 RESID 99 (R): C 172.200 172.200 175.077 -2.877 RESID 99 (R): CA 50.100 50.100 54.451 -4.351 RESID 99 (R): CB 30.500 30.500 33.469 -2.969 RESID 100 (V): N 115.100 115.100 116.845 -1.745 RESID 100 (V): HA 4.820 4.820 5.171 -0.351 RESID 100 (V): C 169.600 169.600 173.507 -3.907 RESID 100 (V): CA 55.200 55.200 58.993 -3.793 RESID 100 (V): CB 32.100 32.100 35.781 -3.681 RESID 100 (V): H 8.440 8.440 8.768 -0.328 RESID 101 (A): N 123.500 123.500 123.499 0.001 RESID 101 (A): HA 5.310 5.310 4.833 0.476 RESID 101 (A): C 174.400 174.400 175.075 -0.675 RESID 101 (A): CA 47.000 47.000 49.839 -2.839 RESID 101 (A): CB 18.800 18.800 21.653 -2.853 RESID 101 (A): H 9.070 9.070 9.031 0.039 RESID 102 (L): N 120.600 120.600 123.408 -2.808 RESID 102 (L): HA 4.570 4.570 5.190 -0.620 RESID 102 (L): C 171.900 171.900 174.637 -2.737 RESID 102 (L): CA 53.000 53.000 51.378 1.622 RESID 102 (L): CB 37.900 37.900 44.687 -6.787 RESID 102 (L): H 8.230 8.230 8.174 0.056 RESID 103 (P): HA 4.290 4.290 4.508 -0.218 RESID 103 (P): C 173.400 173.400 175.583 -2.183 RESID 103 (P): CA 59.600 59.600 61.969 -2.369 RESID 103 (P): CB 29.200 29.200 32.684 -3.484 RESID 104 (Q): N 122.000 122.000 117.446 4.554 RESID 105 (M): C 172.800 172.800 174.960 -2.160 RESID 105 (M): CA 52.200 52.200 55.064 -2.864 RESID 105 (M): CB 31.300 31.300 35.413 -4.113 RESID 106 (T): N 114.500 114.500 115.825 -1.325 RESID 106 (T): HA 4.370 4.370 4.624 -0.254 RESID 106 (T): C 170.700 170.700 173.453 -2.753 RESID 106 (T): CA 58.500 58.500 62.470 -3.970 RESID 106 (T): CB 67.900 67.900 70.645 -2.745 RESID 106 (T): H 8.220 8.220 8.590 -0.370 RESID 107 (R): N 122.800 122.800 125.529 -2.729 RESID 107 (R): HA 4.240 4.240 4.606 -0.365 RESID 107 (R): C 172.400 172.400 176.637 -4.237 RESID 107 (R): CA 53.000 53.000 55.368 -2.368 RESID 107 (R): CB 27.100 27.100 32.063 -4.963 RESID 107 (R): H 8.220 8.220 8.637 -0.417 RESID 108 (N): N 121.900 121.900 120.523 1.377 RESID 108 (N): HA 4.420 4.420 4.571 -0.151 RESID 108 (N): C 174.200 174.200 175.044 -0.844 RESID 108 (N): CA 51.800 51.800 54.559 -2.760 RESID 108 (N): CB 36.400 36.400 37.993 -1.593 RESID 108 (N): H 8.320 8.320 8.836 -0.516 RESID 109 (V): N 121.200 121.200 115.223 5.977 RESID 109 (V): C 173.000 173.000 174.194 -1.194 RESID 109 (V): CA 60.400 60.400 61.194 -0.794 RESID 109 (V): CB 30.400 30.400 34.571 -4.171 RESID 109 (V): H 8.450 8.450 7.562 0.888 RESID 110 (N): N 121.200 121.200 122.668 -1.468 RESID 110 (N): C 172.100 172.100 174.092 -1.992 RESID 110 (N): CA 50.400 50.400 52.748 -2.348 RESID 110 (N): CB 36.200 36.200 40.494 -4.294 RESID 111 (N): N 119.500 119.500 117.617 1.883 RESID 111 (N): C 172.200 172.200 173.926 -1.726 RESID 111 (N): CA 50.700 50.700 52.863 -2.163 RESID 111 (N): CB 36.200 36.200 39.747 -3.547 RESID 112 (N): N 118.800 118.800 117.199 1.601 RESID 112 (N): HA 4.580 4.580 4.970 -0.390 RESID 112 (N): C 172.000 172.000 173.335 -1.335 RESID 112 (N): CA 50.600 50.600 52.779 -2.179 RESID 112 (N): CB 36.300 36.300 40.078 -3.778 RESID 113 (D): N 120.000 120.000 121.318 -1.318 RESID 113 (D): HA 4.440 4.440 4.954 -0.514 RESID 113 (D): C 173.000 173.000 174.496 -1.496 RESID 113 (D): CA 51.600 51.600 53.893 -2.293 RESID 113 (D): CB 38.100 38.100 42.045 -3.945 RESID 113 (D): H 8.060 8.060 8.470 -0.410 RESID 114 (F): N 120.000 120.000 121.064 -1.064 RESID 114 (F): HA 4.610 4.610 4.834 -0.224 RESID 114 (F): C 172.300 172.300 174.544 -2.244 RESID 114 (F): CA 54.900 54.900 57.406 -2.506 RESID 114 (F): CB 36.500 36.500 41.014 -4.514 RESID 114 (F): H 8.000 8.000 8.168 -0.168 N HA C CA CB H RESID 3 (E): 1.283 0.513 -1.845 -2.872 -2.213 -0.063 RESID 4 (L): 1.532 -0.231 -2.480 -2.659 -5.192 -0.225 RESID 5 (K): -0.144 0.050 -2.036 -2.436 -3.662 0.408 RESID 6 (I): -4.981 -0.507 -3.564 -3.856 -3.319 -0.800 RESID 7 (T): -2.981 0.151 -3.724 -3.300 -0.761 0.235 RESID 8 (F): -0.658 -0.340 -2.963 -1.326 -1.021 0.002 RESID 9 (I): 0.331 -0.084 -2.821 -2.843 -3.734 0.595 RESID 10 (L): -0.992 0.003 -1.370 -2.834 -4.633 0.099 RESID 11 (K): -1.727 -0.194 -3.909 -1.502 -3.455 -0.261 RESID 12 (D): -1.060 0.003 -2.334 -4.337 -4.358 -0.490 RESID 13 (G): 2.913 ----- -3.046 -2.433 ----- 0.363 RESID 14 (S): 1.076 -0.074 -4.525 -2.503 -2.903 -0.045 RESID 15 (Q): -3.840 0.545 -2.412 -3.455 -1.996 -0.184 RESID 16 (K): -1.657 -0.289 -3.098 -3.458 -2.159 -0.375 RESID 17 (T): -0.676 0.304 -2.772 -2.840 -2.110 -0.311 RESID 18 (Y): -0.343 0.076 -1.027 -1.405 -2.296 -0.156 RESID 19 (E): ----- ----- -1.666 -3.001 -3.980 ----- RESID 20 (V): 1.326 0.097 -2.599 -3.299 -2.511 0.476 RESID 21 (C): -2.686 0.117 -3.314 -3.554 -1.017 0.032 RESID 22 (E): -0.071 -0.707 -2.828 -1.613 -2.933 0.205 RESID 23 (G): 0.679 ----- -3.145 -2.712 ----- -0.243 RESID 24 (E): -3.071 -0.135 -2.049 -1.572 -2.050 -0.672 RESID 25 (T): -7.026 1.253 -2.380 -6.338 -0.913 0.708 RESID 26 (I): -3.830 -0.354 -3.192 0.473 -3.328 -0.596 RESID 27 (L): -0.148 -0.327 -4.264 -3.934 -1.568 -1.020 RESID 28 (D): -0.542 -0.261 -0.732 -2.565 -3.643 -0.340 RESID 29 (I): 1.277 -0.271 -2.194 -2.571 -1.556 0.143 RESID 30 (A): -0.809 -0.420 -2.290 -2.774 -1.370 -0.378 RESID 31 (Q): -0.319 -0.103 -0.239 -0.749 -3.668 0.182 RESID 32 (G): 1.545 ----- -3.476 -2.443 ----- 0.281 RESID 33 (H): -3.849 -0.137 -4.126 -2.821 -5.176 -0.886 RESID 34 (N): -1.466 -0.036 -2.921 -1.665 -2.085 -0.030 RESID 35 (L): -3.804 0.055 -2.556 -3.853 -3.256 0.051 RESID 36 (D): -4.668 -0.191 -3.891 -3.600 -4.363 0.058 RESID 37 (M): 1.988 -0.600 -2.694 -2.502 -1.772 0.005 RESID 38 (E): 4.587 -0.274 -1.183 -1.763 -3.312 0.587 RESID 39 (G): 4.524 ----- -1.908 -3.079 ----- ----- RESID 40 (A): -1.418 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -4.246 -1.055 -1.581 ----- RESID 52 (V): 0.832 -0.536 -3.690 -3.231 -2.097 0.752 RESID 53 (I): 0.494 -0.861 0.910 0.607 -5.274 -0.175 RESID 54 (V): 2.066 -0.730 -2.206 1.238 -5.346 -0.271 RESID 55 (D): 1.634 -0.117 -1.579 -2.871 -1.497 0.076 RESID 56 (P): ----- -0.246 -2.228 -1.484 -2.349 ----- RESID 57 (D): -0.681 -0.065 -3.331 -2.968 -4.130 0.518 RESID 58 (Y): -1.063 -0.177 -4.415 -2.324 -0.274 0.403 RESID 59 (Y): -1.514 -0.445 ----- 0.893 -2.067 -0.776 RESID 60 (D): -3.598 -0.031 -3.421 -2.708 -2.950 0.032 RESID 61 (A): -0.783 -0.175 -2.200 -3.211 -3.469 -0.634 RESID 62 (L): -3.010 -0.427 -3.161 -2.500 -3.426 -0.843 RESID 63 (P): ----- -0.183 -2.183 -2.481 -4.011 ----- RESID 64 (E): 6.269 -0.487 -2.308 -1.391 -5.734 0.198 RESID 65 (P): ----- -0.367 -1.758 -1.580 -4.969 ----- RESID 66 (E): 3.763 0.202 -3.141 -4.502 -3.079 0.317 RESID 67 (D): -1.132 -0.350 -1.802 -1.221 -3.434 0.030 RESID 68 (D): -0.702 -0.341 -1.898 -1.782 -4.757 -0.100 RESID 69 (E): 4.349 -0.081 -3.347 -2.057 -4.424 -0.500 RESID 70 (N): 0.275 -0.142 -1.475 -1.994 -2.991 -0.760 RESID 71 (D): -0.733 -0.157 -1.688 -2.257 -3.605 -0.086 RESID 72 (M): 1.393 0.210 0.851 -4.501 -0.441 -0.348 RESID 73 (L): 6.815 -0.543 -3.261 -1.425 -3.899 1.411 RESID 74 (D): -3.994 -0.058 -3.093 -2.314 -2.429 -0.305 RESID 75 (L): -1.390 0.087 -2.320 -3.760 -1.886 -0.385 RESID 76 (A): 3.469 -0.147 -2.273 -2.049 -4.611 0.102 RESID 77 (Y): -1.040 0.073 -2.862 -4.556 -3.895 -0.591 RESID 78 (G): 0.441 ----- -2.206 -1.016 ----- 0.585 RESID 79 (L): -0.828 -0.441 -2.862 -0.943 -2.828 -0.676 RESID 80 (T): 1.457 0.430 -2.436 -3.350 1.109 1.220 RESID 81 (E): -2.867 -0.042 -2.703 -3.165 -2.742 0.090 RESID 82 (T): -0.313 0.064 -1.715 -3.132 -5.039 0.131 RESID 83 (S): 2.262 0.504 -3.093 -0.048 -2.158 -0.764 RESID 84 (R): -6.875 0.109 -1.768 -4.865 -0.347 0.361 RESID 85 (L): 0.914 -1.522 ----- -0.149 -3.237 0.744 RESID 88 (Q): ----- 0.289 -3.252 -7.032 -2.067 ----- RESID 89 (I): -0.372 -0.208 -2.477 -3.088 -4.247 -1.132 RESID 90 (K): -2.706 -0.371 -2.401 -2.178 -2.225 0.096 RESID 91 (M): -2.366 -0.248 -1.363 -3.162 -3.405 0.210 RESID 92 (S): -2.390 -0.245 -3.843 -2.675 -2.277 -1.413 RESID 93 (K): 1.671 -0.150 -2.725 -2.072 -2.683 0.512 RESID 94 (D): -2.343 -0.218 -3.134 -2.283 -3.437 0.347 RESID 95 (I): -3.591 0.070 -4.276 -2.866 -4.151 -0.353 RESID 96 (D): -2.283 -0.210 -1.872 -2.351 -0.528 -1.281 RESID 97 (G): 7.003 ----- -3.786 -1.994 ----- 1.055 RESID 98 (I): -0.862 2.330 ----- -3.621 -3.606 -0.523 RESID 99 (R): ----- 0.231 -2.877 -4.351 -2.969 ----- RESID 100 (V): -1.745 -0.351 -3.907 -3.793 -3.681 -0.328 RESID 101 (A): 0.001 0.476 -0.675 -2.839 -2.853 0.039 RESID 102 (L): -2.808 -0.620 -2.737 1.622 -6.787 0.056 RESID 103 (P): ----- -0.218 -2.183 -2.369 -3.484 ----- RESID 104 (Q): 4.554 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -2.160 -2.864 -4.113 ----- RESID 106 (T): -1.325 -0.254 -2.753 -3.970 -2.745 -0.370 RESID 107 (R): -2.729 -0.365 -4.237 -2.368 -4.963 -0.417 RESID 108 (N): 1.377 -0.151 -0.844 -2.760 -1.593 -0.516 RESID 109 (V): 5.977 ----- -1.194 -0.794 -4.171 0.888 RESID 110 (N): -1.468 ----- -1.992 -2.348 -4.294 ----- RESID 111 (N): 1.883 ----- -1.726 -2.163 -3.547 ----- RESID 112 (N): 1.601 -0.390 -1.335 -2.179 -3.778 ----- RESID 113 (D): -1.318 -0.514 -1.496 -2.293 -3.945 -0.410 RESID 114 (F): -1.064 -0.224 -2.244 -2.506 -4.514 -0.168 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 91 Average Difference: 0.320 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 95 Average Difference: 0.107 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 2.724 ppm Count: 96 Average Difference: 2.516 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 2.832 ppm Count: 99 Average Difference: 2.484 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 3.372 ppm Count: 93 Average Difference: 3.076 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 85 Average Difference: 0.078 +/- 0.538 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.347 -0.107 RESID 2 (E): C 173.400 173.400 176.204 -2.804 RESID 2 (E): CA 53.600 53.600 55.562 -1.962 RESID 2 (E): CB 27.000 27.000 30.494 -3.494 RESID 3 (E): N 121.100 121.100 119.521 1.579 RESID 3 (E): HA 4.380 4.380 4.280 0.100 RESID 3 (E): C 173.000 173.000 176.436 -3.436 RESID 3 (E): CA 54.400 54.400 56.725 -2.325 RESID 3 (E): CB 27.100 27.100 30.207 -3.107 RESID 3 (E): H 8.510 8.510 8.048 0.462 RESID 4 (L): N 122.500 122.500 122.365 0.135 RESID 4 (L): HA 4.550 4.550 4.809 -0.259 RESID 4 (L): C 173.000 173.000 175.737 -2.737 RESID 4 (L): CA 50.500 50.500 53.328 -2.828 RESID 4 (L): CB 41.700 41.700 44.392 -2.692 RESID 4 (L): H 8.470 8.470 8.623 -0.153 RESID 5 (K): N 119.200 119.200 118.592 0.608 RESID 5 (K): HA 5.420 5.420 5.270 0.150 RESID 5 (K): C 172.300 172.300 174.608 -2.308 RESID 5 (K): CA 52.300 52.300 54.794 -2.494 RESID 5 (K): CB 33.000 33.000 36.633 -3.633 RESID 5 (K): H 8.580 8.580 8.117 0.463 RESID 6 (I): N 116.900 116.900 121.030 -4.130 RESID 6 (I): HA 4.110 4.110 4.703 -0.593 RESID 6 (I): C 169.800 169.800 173.229 -3.429 RESID 6 (I): CA 55.500 55.500 59.402 -3.902 RESID 6 (I): CB 38.000 38.000 41.577 -3.577 RESID 6 (I): H 8.180 8.180 8.891 -0.711 RESID 7 (T): N 122.800 122.800 124.442 -1.642 RESID 7 (T): HA 5.220 5.220 5.075 0.145 RESID 7 (T): C 169.900 169.900 173.206 -3.306 RESID 7 (T): CA 58.400 58.400 60.647 -2.247 RESID 7 (T): CB 68.700 68.700 70.117 -1.417 RESID 7 (T): H 8.580 8.580 8.229 0.351 RESID 8 (F): N 124.100 124.100 124.926 -0.826 RESID 8 (F): HA 5.150 5.150 5.600 -0.450 RESID 8 (F): C 172.300 172.300 175.062 -2.762 RESID 8 (F): CA 53.600 53.600 54.836 -1.236 RESID 8 (F): CB 40.100 40.100 41.490 -1.390 RESID 8 (F): H 9.300 9.300 9.451 -0.151 RESID 9 (I): N 122.600 122.600 121.946 0.654 RESID 9 (I): HA 4.580 4.580 4.730 -0.150 RESID 9 (I): C 173.600 173.600 176.085 -2.485 RESID 9 (I): CA 58.200 58.200 60.842 -2.642 RESID 9 (I): CB 34.500 34.500 38.426 -3.926 RESID 9 (I): H 9.150 9.150 8.613 0.537 RESID 10 (L): N 126.500 126.500 126.681 -0.181 RESID 10 (L): HA 4.320 4.320 4.504 -0.184 RESID 10 (L): C 176.500 176.500 178.489 -1.989 RESID 10 (L): CA 52.200 52.200 54.710 -2.510 RESID 10 (L): CB 37.500 37.500 42.497 -4.997 RESID 10 (L): H 9.040 9.040 9.045 -0.005 RESID 11 (K): N 118.700 118.700 120.388 -1.688 RESID 11 (K): HA 3.960 3.960 4.137 -0.177 RESID 11 (K): C 174.100 174.100 177.617 -3.517 RESID 11 (K): CA 57.400 57.400 58.838 -1.438 RESID 11 (K): CB 28.900 28.900 32.042 -3.142 RESID 11 (K): H 8.610 8.610 9.039 -0.429 RESID 12 (D): N 114.400 114.400 117.811 -3.411 RESID 12 (D): HA 4.520 4.520 4.692 -0.172 RESID 12 (D): C 174.500 174.500 176.901 -2.401 RESID 12 (D): CA 50.400 50.400 53.654 -3.254 RESID 12 (D): CB 37.200 37.200 40.199 -2.998 RESID 12 (D): H 7.660 7.660 8.013 -0.353 RESID 13 (G): N 109.100 109.100 107.960 1.140 RESID 13 (G): C 171.600 171.600 174.193 -2.593 RESID 13 (G): CA 42.400 42.400 45.573 -3.173 RESID 13 (G): H 8.130 8.130 8.091 0.039 RESID 14 (S): N 117.900 117.900 115.860 2.040 RESID 14 (S): HA 4.280 4.280 4.398 -0.118 RESID 14 (S): C 169.000 169.000 173.836 -4.836 RESID 14 (S): CA 56.500 56.500 58.521 -2.021 RESID 14 (S): CB 61.000 61.000 64.005 -3.005 RESID 14 (S): H 8.110 8.110 7.962 0.148 RESID 15 (Q): N 116.200 116.200 120.637 -4.437 RESID 15 (Q): HA 5.660 5.660 5.143 0.517 RESID 15 (Q): C 173.500 173.500 175.963 -2.463 RESID 15 (Q): CA 51.700 51.700 54.957 -3.257 RESID 15 (Q): CB 29.000 29.000 31.131 -2.131 RESID 15 (Q): H 8.310 8.310 8.523 -0.213 RESID 16 (K): N 122.700 122.700 126.051 -3.351 RESID 16 (K): HA 4.330 4.330 4.577 -0.247 RESID 16 (K): C 171.300 171.300 174.510 -3.210 RESID 16 (K): CA 51.900 51.900 54.976 -3.076 RESID 16 (K): CB 34.000 34.000 35.442 -1.442 RESID 16 (K): H 8.780 8.780 8.814 -0.034 RESID 17 (T): N 120.100 120.100 119.137 0.963 RESID 17 (T): HA 5.220 5.220 4.956 0.264 RESID 17 (T): C 170.500 170.500 173.700 -3.200 RESID 17 (T): CA 58.700 58.700 60.899 -2.199 RESID 17 (T): CB 67.900 67.900 69.758 -1.858 RESID 17 (T): H 8.170 8.170 8.375 -0.205 RESID 18 (Y): N 125.400 125.400 127.447 -2.047 RESID 18 (Y): HA 4.840 4.840 4.762 0.078 RESID 18 (Y): C 173.600 173.600 174.030 -0.430 RESID 18 (Y): CA 53.300 53.300 55.006 -1.706 RESID 18 (Y): CB 39.100 39.100 42.656 -3.556 RESID 18 (Y): H 9.010 9.010 9.219 -0.209 RESID 19 (E): C 174.200 174.200 175.170 -0.970 RESID 19 (E): CA 52.900 52.900 55.188 -2.288 RESID 19 (E): CB 27.300 27.300 31.358 -4.058 RESID 20 (V): N 118.900 118.900 117.374 1.526 RESID 20 (V): HA 4.840 4.840 4.655 0.185 RESID 20 (V): C 171.200 171.200 174.138 -2.938 RESID 20 (V): CA 56.600 56.600 59.667 -3.067 RESID 20 (V): CB 32.700 32.700 34.541 -1.841 RESID 20 (V): H 9.170 9.170 8.772 0.398 RESID 21 (C): N 117.300 117.300 119.785 -2.485 RESID 21 (C): HA 4.760 4.760 4.607 0.153 RESID 21 (C): C 171.400 171.400 174.819 -3.419 RESID 21 (C): CA 54.900 54.900 57.393 -2.493 RESID 21 (C): CB 27.200 27.200 29.801 -2.601 RESID 21 (C): H 8.690 8.690 8.703 -0.013 RESID 22 (E): N 120.700 120.700 121.375 -0.675 RESID 22 (E): HA 3.410 3.410 4.080 -0.670 RESID 22 (E): C 174.300 174.300 177.099 -2.799 RESID 22 (E): CA 55.100 55.100 58.223 -3.123 RESID 22 (E): CB 26.800 26.800 29.713 -2.913 RESID 22 (E): H 8.530 8.530 8.623 -0.093 RESID 23 (G): N 112.300 112.300 115.000 -2.700 RESID 23 (G): C 171.000 171.000 174.394 -3.394 RESID 23 (G): CA 42.400 42.400 45.081 -2.681 RESID 23 (G): H 8.750 8.750 8.871 -0.121 RESID 24 (E): N 119.200 119.200 121.918 -2.718 RESID 24 (E): HA 4.330 4.330 4.464 -0.134 RESID 24 (E): C 174.400 174.400 176.366 -1.966 RESID 24 (E): CA 54.100 54.100 55.880 -1.780 RESID 24 (E): CB 28.100 28.100 29.969 -1.869 RESID 24 (E): H 7.130 7.130 7.760 -0.630 RESID 25 (T): N 113.600 113.600 118.807 -5.207 RESID 25 (T): HA 5.510 5.510 4.670 0.840 RESID 25 (T): C 173.100 173.100 175.881 -2.781 RESID 25 (T): CA 57.000 57.000 62.022 -5.022 RESID 25 (T): CB 68.700 68.700 70.018 -1.318 RESID 25 (T): H 9.100 9.100 8.623 0.477 RESID 26 (I): N 120.200 120.200 124.414 -4.214 RESID 26 (I): HA 3.630 3.630 3.839 -0.209 RESID 26 (I): C 174.700 174.700 177.986 -3.286 RESID 26 (I): CA 63.700 63.700 63.737 -0.037 RESID 26 (I): CB 33.000 33.000 36.492 -3.492 RESID 26 (I): H 7.860 7.860 8.144 -0.284 RESID 27 (L): N 117.600 117.600 116.400 1.200 RESID 27 (L): HA 3.750 3.750 4.176 -0.426 RESID 27 (L): C 174.000 174.000 178.110 -4.110 RESID 27 (L): CA 54.900 54.900 58.651 -3.751 RESID 27 (L): CB 39.300 39.300 41.253 -1.953 RESID 27 (L): H 6.580 6.580 8.219 -1.639 RESID 28 (D): N 120.000 120.000 120.688 -0.688 RESID 28 (D): HA 4.250 4.250 4.514 -0.264 RESID 28 (D): C 177.900 177.900 178.860 -0.960 RESID 28 (D): CA 55.000 55.000 57.793 -2.793 RESID 28 (D): CB 36.900 36.900 40.758 -3.858 RESID 28 (D): H 7.900 7.900 7.634 0.266 RESID 29 (I): N 122.200 122.200 121.293 0.907 RESID 29 (I): HA 3.740 3.740 3.971 -0.231 RESID 29 (I): C 175.700 175.700 177.769 -2.069 RESID 29 (I): CA 62.100 62.100 64.696 -2.596 RESID 29 (I): CB 36.500 36.500 37.965 -1.465 RESID 29 (I): H 8.380 8.380 8.426 -0.046 RESID 30 (A): N 122.600 122.600 123.236 -0.636 RESID 30 (A): HA 3.340 3.340 3.740 -0.400 RESID 30 (A): C 177.400 177.400 179.703 -2.303 RESID 30 (A): CA 52.800 52.800 55.437 -2.637 RESID 30 (A): CB 16.800 16.800 18.133 -1.333 RESID 30 (A): H 8.320 8.320 8.151 0.169 RESID 31 (Q): N 115.900 115.900 117.208 -1.308 RESID 31 (Q): HA 4.160 4.160 4.164 -0.004 RESID 31 (Q): C 178.100 178.100 179.505 -1.405 RESID 31 (Q): CA 56.700 56.700 57.786 -1.087 RESID 31 (Q): CB 25.200 25.200 28.316 -3.116 RESID 31 (Q): H 8.630 8.630 8.544 0.086 RESID 32 (G): N 108.500 108.500 108.515 -0.015 RESID 32 (G): C 171.700 171.700 175.734 -4.034 RESID 32 (G): CA 43.200 43.200 46.933 -3.733 RESID 32 (G): H 8.230 8.230 8.141 0.089 RESID 33 (H): N 115.400 115.400 119.302 -3.902 RESID 33 (H): HA 4.430 4.430 4.484 -0.054 RESID 33 (H): C 170.100 170.100 174.676 -4.576 RESID 33 (H): CA 53.400 53.400 56.760 -3.360 RESID 33 (H): CB 25.500 25.500 30.149 -4.649 RESID 33 (H): H 7.030 7.030 7.930 -0.900 RESID 34 (N): N 114.000 114.000 117.033 -3.033 RESID 34 (N): HA 4.330 4.330 4.363 -0.033 RESID 34 (N): C 172.000 172.000 175.111 -3.111 RESID 34 (N): CA 52.100 52.100 54.256 -2.156 RESID 34 (N): CB 34.000 34.000 36.547 -2.547 RESID 34 (N): H 7.680 7.680 8.068 -0.388 RESID 35 (L): N 115.700 115.700 119.031 -3.331 RESID 35 (L): HA 4.250 4.250 4.218 0.032 RESID 35 (L): C 174.900 174.900 176.726 -1.826 RESID 35 (L): CA 51.300 51.300 55.334 -4.034 RESID 35 (L): CB 39.200 39.200 42.547 -3.347 RESID 35 (L): H 7.970 7.970 7.525 0.445 RESID 36 (D): N 120.200 120.200 124.959 -4.759 RESID 36 (D): HA 4.430 4.430 4.532 -0.102 RESID 36 (D): C 171.100 171.100 174.671 -3.571 RESID 36 (D): CA 51.000 51.000 54.523 -3.523 RESID 36 (D): CB 36.200 36.200 40.199 -3.998 RESID 36 (D): H 8.580 8.580 8.640 -0.060 RESID 37 (M): N 123.000 123.000 121.329 1.671 RESID 37 (M): HA 4.280 4.280 4.894 -0.614 RESID 37 (M): C 171.200 171.200 174.484 -3.284 RESID 37 (M): CA 52.800 52.800 54.149 -1.349 RESID 37 (M): CB 33.000 33.000 35.559 -2.558 RESID 37 (M): H 7.690 7.690 7.534 0.156 RESID 38 (E): N 126.800 126.800 124.416 2.384 RESID 38 (E): HA 4.290 4.290 4.284 0.006 RESID 38 (E): C 174.300 174.300 176.281 -1.981 RESID 38 (E): CA 53.200 53.200 56.419 -3.219 RESID 38 (E): CB 29.400 29.400 29.636 -0.236 RESID 38 (E): H 8.940 8.940 8.415 0.525 RESID 39 (G): N 112.500 112.500 110.130 2.370 RESID 39 (G): C 171.100 171.100 174.297 -3.197 RESID 39 (G): CA 42.400 42.400 44.714 -2.314 RESID 40 (A): N 120.600 120.600 128.133 -7.533 RESID 51 (H): C 170.700 170.700 174.690 -3.990 RESID 51 (H): CA 52.800 52.800 55.984 -3.184 RESID 51 (H): CB 27.700 27.700 29.712 -2.012 RESID 52 (V): N 119.100 119.100 121.478 -2.378 RESID 52 (V): HA 4.610 4.610 5.114 -0.504 RESID 52 (V): C 170.100 170.100 173.832 -3.732 RESID 52 (V): CA 56.700 56.700 58.989 -2.289 RESID 52 (V): CB 33.800 33.800 35.161 -1.361 RESID 52 (V): H 9.400 9.400 7.976 1.424 RESID 53 (I): N 121.900 121.900 120.377 1.523 RESID 53 (I): HA 4.010 4.010 4.825 -0.815 RESID 53 (I): C 174.400 174.400 173.572 0.828 RESID 53 (I): CA 58.700 58.700 58.498 0.202 RESID 53 (I): CB 36.300 36.300 41.825 -5.525 RESID 53 (I): H 8.690 8.690 8.325 0.365 RESID 54 (V): N 129.700 129.700 125.922 3.778 RESID 54 (V): HA 3.870 3.870 4.796 -0.926 RESID 54 (V): C 172.500 172.500 175.087 -2.587 RESID 54 (V): CA 60.900 60.900 59.611 1.289 RESID 54 (V): CB 29.600 29.600 34.861 -5.261 RESID 54 (V): H 8.320 8.320 8.698 -0.378 RESID 55 (D): N 129.000 129.000 127.455 1.545 RESID 55 (D): HA 4.590 4.590 4.663 -0.073 RESID 55 (D): C 173.700 173.700 175.145 -1.445 RESID 55 (D): CA 50.700 50.700 53.680 -2.980 RESID 55 (D): CB 40.500 40.500 41.948 -1.448 RESID 55 (D): H 8.150 8.150 8.199 -0.049 RESID 56 (P): HA 4.170 4.170 4.347 -0.177 RESID 56 (P): C 174.900 174.900 177.216 -2.316 RESID 56 (P): CA 63.000 63.000 64.546 -1.546 RESID 56 (P): CB 29.400 29.400 31.724 -2.324 RESID 57 (D): N 117.200 117.200 117.285 -0.085 RESID 57 (D): HA 4.370 4.370 4.366 0.004 RESID 57 (D): C 174.100 174.100 177.141 -3.041 RESID 57 (D): CA 53.700 53.700 56.744 -3.044 RESID 57 (D): CB 36.800 36.800 41.164 -4.364 RESID 57 (D): H 9.110 9.110 8.528 0.582 RESID 58 (Y): N 115.700 115.700 117.688 -1.988 RESID 58 (Y): HA 4.360 4.360 4.388 -0.028 RESID 58 (Y): C 173.200 173.200 177.932 -4.732 RESID 58 (Y): CA 56.700 56.700 59.839 -3.139 RESID 58 (Y): CB 38.900 38.900 39.011 -0.111 RESID 58 (Y): H 8.200 8.200 7.776 0.424 RESID 59 (Y): N 119.800 119.800 121.541 -1.741 RESID 59 (Y): HA 3.780 3.780 4.096 -0.316 RESID 59 (Y): CA 60.100 60.100 60.926 -0.827 RESID 59 (Y): CB 36.400 36.400 38.160 -1.760 RESID 59 (Y): H 7.420 7.420 8.203 -0.783 RESID 60 (D): N 115.300 115.300 118.420 -3.120 RESID 60 (D): HA 4.360 4.360 4.449 -0.089 RESID 60 (D): C 173.100 173.100 176.555 -3.455 RESID 60 (D): CA 53.400 53.400 56.299 -2.899 RESID 60 (D): CB 37.500 37.500 40.541 -3.041 RESID 60 (D): H 8.450 8.450 8.738 -0.288 RESID 61 (A): N 120.100 120.100 120.266 -0.166 RESID 61 (A): HA 4.180 4.180 4.448 -0.268 RESID 61 (A): C 175.000 175.000 177.068 -2.068 RESID 61 (A): CA 49.300 49.300 51.886 -2.586 RESID 61 (A): CB 16.200 16.200 19.938 -3.738 RESID 61 (A): H 7.310 7.310 7.383 -0.073 RESID 62 (L): N 118.000 118.000 122.845 -4.845 RESID 62 (L): HA 4.290 4.290 4.614 -0.324 RESID 62 (L): C 171.800 171.800 175.109 -3.309 RESID 62 (L): CA 50.100 50.100 52.478 -2.378 RESID 62 (L): CB 38.700 38.700 42.194 -3.494 RESID 62 (L): H 6.780 6.780 7.675 -0.895 RESID 63 (P): HA 4.320 4.320 4.532 -0.212 RESID 63 (P): C 173.500 173.500 176.312 -2.812 RESID 63 (P): CA 59.700 59.700 62.117 -2.417 RESID 63 (P): CB 28.500 28.500 32.502 -4.002 RESID 64 (E): N 124.200 124.200 120.508 3.692 RESID 64 (E): HA 4.180 4.180 4.741 -0.561 RESID 64 (E): C 172.300 172.300 174.902 -2.602 RESID 64 (E): CA 52.500 52.500 55.122 -2.622 RESID 64 (E): CB 25.800 25.800 29.794 -3.994 RESID 64 (E): H 8.550 8.550 8.710 -0.160 RESID 65 (P): HA 4.200 4.200 4.624 -0.424 RESID 65 (P): C 174.600 174.600 176.043 -1.443 RESID 65 (P): CA 60.600 60.600 62.026 -1.426 RESID 65 (P): CB 28.500 28.500 33.678 -5.178 RESID 66 (E): N 123.000 123.000 120.379 2.621 RESID 66 (E): HA 4.330 4.330 4.114 0.216 RESID 66 (E): C 174.200 174.200 177.664 -3.464 RESID 66 (E): CA 52.500 52.500 57.024 -4.524 RESID 66 (E): CB 27.300 27.300 30.345 -3.045 RESID 66 (E): H 8.950 8.950 8.747 0.203 RESID 67 (D): N 120.500 120.500 121.210 -0.710 RESID 67 (D): HA 4.240 4.240 4.589 -0.349 RESID 67 (D): C 174.900 174.900 176.412 -1.512 RESID 67 (D): CA 55.400 55.400 56.495 -1.095 RESID 67 (D): CB 37.500 37.500 40.923 -3.423 RESID 67 (D): H 8.710 8.710 8.626 0.084 RESID 68 (D): N 116.700 116.700 116.755 -0.055 RESID 68 (D): HA 4.240 4.240 4.567 -0.327 RESID 68 (D): C 175.500 175.500 177.205 -1.705 RESID 68 (D): CA 54.300 54.300 55.639 -1.339 RESID 68 (D): CB 36.500 36.500 41.161 -4.662 RESID 68 (D): H 8.430 8.430 8.559 -0.129 RESID 69 (E): N 122.700 122.700 119.291 3.409 RESID 69 (E): HA 4.150 4.150 4.176 -0.026 RESID 69 (E): C 175.200 175.200 178.572 -3.372 RESID 69 (E): CA 56.200 56.200 58.748 -2.548 RESID 69 (E): CB 26.000 26.000 30.351 -4.351 RESID 69 (E): H 7.390 7.390 7.821 -0.431 RESID 70 (N): N 118.600 118.600 118.461 0.139 RESID 70 (N): HA 4.360 4.360 4.504 -0.144 RESID 70 (N): C 175.200 175.200 176.453 -1.253 RESID 70 (N): CA 53.700 53.700 55.404 -1.704 RESID 70 (N): CB 34.800 34.800 37.621 -2.821 RESID 70 (N): H 8.010 8.010 8.729 -0.719 RESID 71 (D): N 119.300 119.300 119.904 -0.604 RESID 71 (D): HA 4.250 4.250 4.428 -0.178 RESID 71 (D): C 176.000 176.000 177.789 -1.789 RESID 71 (D): CA 54.600 54.600 56.828 -2.228 RESID 71 (D): CB 37.200 37.200 40.804 -3.604 RESID 71 (D): H 8.250 8.250 8.307 -0.057 RESID 72 (M): N 117.400 117.400 116.752 0.648 RESID 72 (M): HA 4.370 4.370 4.106 0.264 RESID 72 (M): C 177.800 177.800 178.186 -0.386 RESID 72 (M): CA 53.700 53.700 58.629 -4.929 RESID 72 (M): CB 32.400 32.400 32.410 -0.010 RESID 72 (M): H 7.240 7.240 7.524 -0.284 RESID 73 (L): N 122.600 122.600 119.237 3.363 RESID 73 (L): HA 3.760 3.760 4.494 -0.734 RESID 73 (L): C 175.700 175.700 179.538 -3.838 RESID 73 (L): CA 54.900 54.900 56.969 -2.069 RESID 73 (L): CB 38.100 38.100 41.959 -3.859 RESID 73 (L): H 8.680 8.680 7.355 1.325 RESID 74 (D): N 115.500 115.500 118.531 -3.031 RESID 74 (D): HA 4.340 4.340 4.400 -0.060 RESID 74 (D): C 174.700 174.700 177.721 -3.021 RESID 74 (D): CA 54.300 54.300 57.109 -2.809 RESID 74 (D): CB 38.200 38.200 40.775 -2.575 RESID 74 (D): H 7.490 7.490 7.834 -0.344 RESID 75 (L): N 116.300 116.300 118.125 -1.825 RESID 75 (L): HA 4.300 4.300 4.112 0.188 RESID 75 (L): C 174.500 174.500 177.581 -3.081 RESID 75 (L): CA 51.300 51.300 55.824 -4.524 RESID 75 (L): CB 39.600 39.600 41.810 -2.210 RESID 75 (L): H 6.980 6.980 7.423 -0.443 RESID 76 (A): N 123.900 123.900 120.854 3.046 RESID 76 (A): HA 4.100 4.100 4.245 -0.145 RESID 76 (A): C 174.500 174.500 176.636 -2.136 RESID 76 (A): CA 49.500 49.500 51.541 -2.041 RESID 76 (A): CB 15.400 15.400 20.145 -4.745 RESID 76 (A): H 7.690 7.690 7.399 0.291 RESID 77 (Y): N 122.100 122.100 123.171 -1.071 RESID 77 (Y): HA 4.430 4.430 4.278 0.152 RESID 77 (Y): C 174.400 174.400 177.058 -2.658 RESID 77 (Y): CA 54.900 54.900 59.245 -4.345 RESID 77 (Y): CB 35.700 35.700 39.355 -3.655 RESID 77 (Y): H 8.040 8.040 8.736 -0.696 RESID 78 (G): N 114.000 114.000 113.909 0.091 RESID 78 (G): C 171.700 171.700 173.707 -2.007 RESID 78 (G): CA 43.800 43.800 44.783 -0.983 RESID 78 (G): H 8.460 8.460 7.813 0.647 RESID 79 (L): N 119.000 119.000 119.615 -0.615 RESID 79 (L): HA 3.790 3.790 4.353 -0.563 RESID 79 (L): C 173.900 173.900 176.354 -2.454 RESID 79 (L): CA 54.000 54.000 55.274 -1.274 RESID 79 (L): CB 39.900 39.900 42.828 -2.928 RESID 79 (L): H 7.110 7.110 7.985 -0.875 RESID 80 (T): N 118.200 118.200 120.380 -2.180 RESID 80 (T): HA 4.860 4.860 4.446 0.414 RESID 80 (T): C 173.300 173.300 175.258 -1.958 RESID 80 (T): CA 57.600 57.600 60.847 -3.247 RESID 80 (T): CB 71.000 71.000 69.775 1.225 RESID 80 (T): H 9.220 9.220 7.984 1.236 RESID 81 (E): N 118.000 118.000 120.142 -2.142 RESID 81 (E): HA 4.110 4.110 4.170 -0.060 RESID 81 (E): C 173.900 173.900 176.244 -2.344 RESID 81 (E): CA 55.400 55.400 57.761 -2.361 RESID 81 (E): CB 26.700 26.700 29.386 -2.686 RESID 81 (E): H 9.040 9.040 8.759 0.281 RESID 82 (T): N 106.500 106.500 106.440 0.060 RESID 82 (T): HA 3.950 3.950 2.762 1.188 RESID 82 (T): C 171.700 171.700 173.477 -1.777 RESID 82 (T): CA 56.800 56.800 59.710 -2.910 RESID 82 (T): CB 63.800 63.800 68.652 -4.852 RESID 82 (T): H 7.670 7.670 7.287 0.383 RESID 83 (S): N 121.400 121.400 119.347 2.053 RESID 83 (S): HA 5.080 5.080 4.492 0.588 RESID 83 (S): C 170.900 170.900 174.189 -3.289 RESID 83 (S): CA 59.000 59.000 59.468 -0.468 RESID 83 (S): CB 61.700 61.700 63.657 -1.957 RESID 83 (S): H 6.940 6.940 7.917 -0.977 RESID 84 (R): N 119.000 119.000 127.101 -8.101 RESID 84 (R): HA 4.870 4.870 4.713 0.157 RESID 84 (R): C 172.400 172.400 174.620 -2.220 RESID 84 (R): CA 49.300 49.300 53.721 -4.421 RESID 84 (R): CB 32.400 32.400 33.895 -1.495 RESID 84 (R): H 9.300 9.300 8.757 0.543 RESID 85 (L): N 120.600 120.600 118.301 2.299 RESID 85 (L): HA 3.780 3.780 5.173 -1.393 RESID 85 (L): CA 53.700 53.700 53.657 0.043 RESID 85 (L): CB 40.000 40.000 42.416 -2.416 RESID 85 (L): H 9.430 9.430 8.475 0.955 RESID 88 (Q): HA 4.430 4.430 4.421 0.009 RESID 88 (Q): C 172.500 172.500 174.798 -2.298 RESID 88 (Q): CA 51.000 51.000 54.946 -3.946 RESID 88 (Q): CB 27.000 27.000 28.157 -1.157 RESID 89 (I): N 118.700 118.700 120.967 -2.267 RESID 89 (I): HA 4.200 4.200 4.423 -0.223 RESID 89 (I): C 171.000 171.000 173.218 -2.218 RESID 89 (I): CA 57.000 57.000 59.441 -2.442 RESID 89 (I): CB 36.300 36.300 39.941 -3.641 RESID 89 (I): H 6.960 6.960 8.293 -1.333 RESID 90 (K): N 124.100 124.100 126.496 -2.396 RESID 90 (K): HA 4.450 4.450 5.116 -0.666 RESID 90 (K): C 173.500 173.500 175.223 -1.723 RESID 90 (K): CA 51.500 51.500 53.446 -1.946 RESID 90 (K): CB 31.900 31.900 34.869 -2.969 RESID 90 (K): H 8.320 8.320 8.143 0.177 RESID 91 (M): N 118.300 118.300 119.258 -0.958 RESID 91 (M): HA 4.330 4.330 4.669 -0.339 RESID 91 (M): C 174.300 174.300 175.692 -1.392 RESID 91 (M): CA 51.800 51.800 54.340 -2.540 RESID 91 (M): CB 27.200 27.200 31.942 -4.742 RESID 91 (M): H 8.620 8.620 8.421 0.199 RESID 92 (S): N 116.600 116.600 117.144 -0.544 RESID 92 (S): HA 4.610 4.610 4.730 -0.120 RESID 92 (S): C 171.300 171.300 175.456 -4.156 RESID 92 (S): CA 54.000 54.000 57.323 -3.323 RESID 92 (S): CB 63.700 63.700 66.872 -3.172 RESID 92 (S): H 6.980 6.980 8.335 -1.355 RESID 93 (K): N 121.700 121.700 122.123 -0.423 RESID 93 (K): HA 3.970 3.970 4.044 -0.074 RESID 93 (K): C 175.200 175.200 177.896 -2.696 RESID 93 (K): CA 56.700 56.700 59.303 -2.603 RESID 93 (K): CB 29.100 29.100 32.095 -2.995 RESID 93 (K): H 9.270 9.270 9.002 0.268 RESID 94 (D): N 116.600 116.600 118.712 -2.112 RESID 94 (D): HA 4.360 4.360 4.548 -0.188 RESID 94 (D): C 174.300 174.300 177.555 -3.255 RESID 94 (D): CA 53.700 53.700 56.234 -2.534 RESID 94 (D): CB 37.900 37.900 40.951 -3.051 RESID 94 (D): H 8.040 8.040 8.220 -0.180 RESID 95 (I): N 108.900 108.900 113.362 -4.462 RESID 95 (I): HA 4.660 4.660 4.336 0.324 RESID 95 (I): C 170.600 170.600 174.895 -4.295 RESID 95 (I): CA 57.300 57.300 60.886 -3.586 RESID 95 (I): CB 35.200 35.200 38.047 -2.847 RESID 95 (I): H 7.280 7.280 7.530 -0.250 RESID 96 (D): N 119.700 119.700 121.367 -1.667 RESID 96 (D): HA 4.180 4.180 4.416 -0.236 RESID 96 (D): C 174.900 174.900 176.682 -1.782 RESID 96 (D): CA 53.700 53.700 54.978 -1.278 RESID 96 (D): CB 39.000 39.000 39.899 -0.899 RESID 96 (D): H 6.960 6.960 7.966 -1.006 RESID 97 (G): N 118.500 118.500 115.347 3.153 RESID 97 (G): C 170.500 170.500 173.926 -3.426 RESID 97 (G): CA 42.300 42.300 44.412 -2.112 RESID 97 (G): H 9.260 9.260 8.308 0.952 RESID 98 (I): N 121.300 121.300 121.061 0.239 RESID 98 (I): HA 4.600 4.600 2.510 2.090 RESID 98 (I): CA 58.600 58.600 61.485 -2.885 RESID 98 (I): CB 34.700 34.700 38.470 -3.770 RESID 98 (I): H 7.660 7.660 7.742 -0.082 RESID 99 (R): HA 5.350 5.350 5.195 0.155 RESID 99 (R): C 172.200 172.200 175.088 -2.888 RESID 99 (R): CA 50.100 50.100 54.472 -4.372 RESID 99 (R): CB 30.500 30.500 33.315 -2.815 RESID 100 (V): N 115.100 115.100 117.118 -2.018 RESID 100 (V): HA 4.820 4.820 5.076 -0.256 RESID 100 (V): C 169.600 169.600 173.342 -3.742 RESID 100 (V): CA 55.200 55.200 59.080 -3.880 RESID 100 (V): CB 32.100 32.100 35.935 -3.835 RESID 100 (V): H 8.440 8.440 8.959 -0.519 RESID 101 (A): N 123.500 123.500 122.865 0.635 RESID 101 (A): HA 5.310 5.310 4.689 0.621 RESID 101 (A): C 174.400 174.400 175.632 -1.232 RESID 101 (A): CA 47.000 47.000 50.420 -3.421 RESID 101 (A): CB 18.800 18.800 20.889 -2.089 RESID 101 (A): H 9.070 9.070 8.910 0.160 RESID 102 (L): N 120.600 120.600 119.270 1.330 RESID 102 (L): HA 4.570 4.570 5.229 -0.659 RESID 102 (L): C 171.900 171.900 174.506 -2.606 RESID 102 (L): CA 53.000 53.000 52.149 0.851 RESID 102 (L): CB 37.900 37.900 41.814 -3.914 RESID 102 (L): H 8.230 8.230 8.410 -0.180 RESID 103 (P): HA 4.290 4.290 4.488 -0.198 RESID 103 (P): C 173.400 173.400 177.093 -3.693 RESID 103 (P): CA 59.600 59.600 62.336 -2.736 RESID 103 (P): CB 29.200 29.200 32.460 -3.260 RESID 104 (Q): N 122.000 122.000 118.655 3.345 RESID 105 (M): C 172.800 172.800 176.191 -3.391 RESID 105 (M): CA 52.200 52.200 54.811 -2.611 RESID 105 (M): CB 31.300 31.300 35.633 -4.333 RESID 106 (T): N 114.500 114.500 112.910 1.590 RESID 106 (T): HA 4.370 4.370 4.310 0.060 RESID 106 (T): C 170.700 170.700 174.564 -3.864 RESID 106 (T): CA 58.500 58.500 61.322 -2.821 RESID 106 (T): CB 67.900 67.900 68.865 -0.965 RESID 106 (T): H 8.220 8.220 8.271 -0.051 RESID 107 (R): N 122.800 122.800 122.340 0.460 RESID 107 (R): HA 4.240 4.240 4.261 -0.021 RESID 107 (R): C 172.400 172.400 175.493 -3.093 RESID 107 (R): CA 53.000 53.000 56.687 -3.687 RESID 107 (R): CB 27.100 27.100 30.656 -3.556 RESID 107 (R): H 8.220 8.220 7.671 0.549 RESID 108 (N): N 121.900 121.900 121.536 0.364 RESID 108 (N): HA 4.420 4.420 4.925 -0.505 RESID 108 (N): C 174.200 174.200 173.885 0.315 RESID 108 (N): CA 51.800 51.800 52.773 -0.973 RESID 108 (N): CB 36.400 36.400 40.437 -4.037 RESID 108 (N): H 8.320 8.320 8.569 -0.249 RESID 109 (V): N 121.200 121.200 123.068 -1.868 RESID 109 (V): C 173.000 173.000 174.566 -1.566 RESID 109 (V): CA 60.400 60.400 62.224 -1.824 RESID 109 (V): CB 30.400 30.400 33.294 -2.894 RESID 109 (V): H 8.450 8.450 8.382 0.068 RESID 110 (N): N 121.200 121.200 124.294 -3.094 RESID 110 (N): C 172.100 172.100 174.691 -2.591 RESID 110 (N): CA 50.400 50.400 52.861 -2.461 RESID 110 (N): CB 36.200 36.200 40.835 -4.635 RESID 111 (N): N 119.500 119.500 118.358 1.142 RESID 111 (N): C 172.200 172.200 174.464 -2.264 RESID 111 (N): CA 50.700 50.700 53.387 -2.687 RESID 111 (N): CB 36.200 36.200 38.087 -1.887 RESID 112 (N): N 118.800 118.800 118.864 -0.064 RESID 112 (N): HA 4.580 4.580 4.681 -0.101 RESID 112 (N): C 172.000 172.000 175.099 -3.099 RESID 112 (N): CA 50.600 50.600 53.124 -2.524 RESID 112 (N): CB 36.300 36.300 39.097 -2.797 RESID 113 (D): N 120.000 120.000 123.225 -3.225 RESID 113 (D): HA 4.440 4.440 4.751 -0.311 RESID 113 (D): C 173.000 173.000 175.161 -2.161 RESID 113 (D): CA 51.600 51.600 54.136 -2.536 RESID 113 (D): CB 38.100 38.100 42.067 -3.967 RESID 113 (D): H 8.060 8.060 8.461 -0.401 RESID 114 (F): N 120.000 120.000 121.650 -1.650 RESID 114 (F): HA 4.610 4.610 4.839 -0.229 RESID 114 (F): C 172.300 172.300 173.663 -1.363 RESID 114 (F): CA 54.900 54.900 57.990 -3.090 RESID 114 (F): CB 36.500 36.500 41.061 -4.561 RESID 114 (F): H 8.000 8.000 8.512 -0.512 N HA C CA CB H RESID 3 (E): 1.579 0.100 -3.436 -2.325 -3.107 0.462 RESID 4 (L): 0.135 -0.259 -2.737 -2.828 -2.692 -0.153 RESID 5 (K): 0.608 0.150 -2.308 -2.494 -3.633 0.463 RESID 6 (I): -4.130 -0.593 -3.429 -3.902 -3.577 -0.711 RESID 7 (T): -1.642 0.145 -3.306 -2.247 -1.417 0.351 RESID 8 (F): -0.826 -0.450 -2.762 -1.236 -1.390 -0.151 RESID 9 (I): 0.654 -0.150 -2.485 -2.642 -3.926 0.537 RESID 10 (L): -0.181 -0.184 -1.989 -2.510 -4.997 -0.005 RESID 11 (K): -1.688 -0.177 -3.517 -1.438 -3.142 -0.429 RESID 12 (D): -3.411 -0.172 -2.401 -3.254 -2.998 -0.353 RESID 13 (G): 1.140 ----- -2.593 -3.173 ----- 0.039 RESID 14 (S): 2.040 -0.118 -4.836 -2.021 -3.005 0.148 RESID 15 (Q): -4.437 0.517 -2.463 -3.257 -2.131 -0.213 RESID 16 (K): -3.351 -0.247 -3.210 -3.076 -1.442 -0.034 RESID 17 (T): 0.963 0.264 -3.200 -2.199 -1.858 -0.205 RESID 18 (Y): -2.047 0.078 -0.430 -1.706 -3.556 -0.209 RESID 19 (E): ----- ----- -0.970 -2.288 -4.058 ----- RESID 20 (V): 1.526 0.185 -2.938 -3.067 -1.841 0.398 RESID 21 (C): -2.485 0.153 -3.419 -2.493 -2.601 -0.013 RESID 22 (E): -0.675 -0.670 -2.799 -3.123 -2.913 -0.093 RESID 23 (G): -2.700 ----- -3.394 -2.681 ----- -0.121 RESID 24 (E): -2.718 -0.134 -1.966 -1.780 -1.869 -0.630 RESID 25 (T): -5.207 0.840 -2.781 -5.022 -1.318 0.477 RESID 26 (I): -4.214 -0.209 -3.286 -0.037 -3.492 -0.284 RESID 27 (L): 1.200 -0.426 -4.110 -3.751 -1.953 -1.639 RESID 28 (D): -0.688 -0.264 -0.960 -2.793 -3.858 0.266 RESID 29 (I): 0.907 -0.231 -2.069 -2.596 -1.465 -0.046 RESID 30 (A): -0.636 -0.400 -2.303 -2.637 -1.333 0.169 RESID 31 (Q): -1.308 -0.004 -1.405 -1.087 -3.116 0.086 RESID 32 (G): -0.015 ----- -4.034 -3.733 ----- 0.089 RESID 33 (H): -3.902 -0.054 -4.576 -3.360 -4.649 -0.900 RESID 34 (N): -3.033 -0.033 -3.111 -2.156 -2.547 -0.388 RESID 35 (L): -3.331 0.032 -1.826 -4.034 -3.347 0.445 RESID 36 (D): -4.759 -0.102 -3.571 -3.523 -3.998 -0.060 RESID 37 (M): 1.671 -0.614 -3.284 -1.349 -2.558 0.156 RESID 38 (E): 2.384 0.006 -1.981 -3.219 -0.236 0.525 RESID 39 (G): 2.370 ----- -3.197 -2.314 ----- ----- RESID 40 (A): -7.533 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -3.990 -3.184 -2.012 ----- RESID 52 (V): -2.378 -0.504 -3.732 -2.289 -1.361 1.424 RESID 53 (I): 1.523 -0.815 0.828 0.202 -5.525 0.365 RESID 54 (V): 3.778 -0.926 -2.587 1.289 -5.261 -0.378 RESID 55 (D): 1.545 -0.073 -1.445 -2.980 -1.448 -0.049 RESID 56 (P): ----- -0.177 -2.316 -1.546 -2.324 ----- RESID 57 (D): -0.085 0.004 -3.041 -3.044 -4.364 0.582 RESID 58 (Y): -1.988 -0.028 -4.732 -3.139 -0.111 0.424 RESID 59 (Y): -1.741 -0.316 ----- -0.827 -1.760 -0.783 RESID 60 (D): -3.120 -0.089 -3.455 -2.899 -3.041 -0.288 RESID 61 (A): -0.166 -0.268 -2.068 -2.586 -3.738 -0.073 RESID 62 (L): -4.845 -0.324 -3.309 -2.378 -3.494 -0.895 RESID 63 (P): ----- -0.212 -2.812 -2.417 -4.002 ----- RESID 64 (E): 3.692 -0.561 -2.602 -2.622 -3.994 -0.160 RESID 65 (P): ----- -0.424 -1.443 -1.426 -5.178 ----- RESID 66 (E): 2.621 0.216 -3.464 -4.524 -3.045 0.203 RESID 67 (D): -0.710 -0.349 -1.512 -1.095 -3.423 0.084 RESID 68 (D): -0.055 -0.327 -1.705 -1.339 -4.662 -0.129 RESID 69 (E): 3.409 -0.026 -3.372 -2.548 -4.351 -0.431 RESID 70 (N): 0.139 -0.144 -1.253 -1.704 -2.821 -0.719 RESID 71 (D): -0.604 -0.178 -1.789 -2.228 -3.604 -0.057 RESID 72 (M): 0.648 0.264 -0.386 -4.929 -0.010 -0.284 RESID 73 (L): 3.363 -0.734 -3.838 -2.069 -3.859 1.325 RESID 74 (D): -3.031 -0.060 -3.021 -2.809 -2.575 -0.344 RESID 75 (L): -1.825 0.188 -3.081 -4.524 -2.210 -0.443 RESID 76 (A): 3.046 -0.145 -2.136 -2.041 -4.745 0.291 RESID 77 (Y): -1.071 0.152 -2.658 -4.345 -3.655 -0.696 RESID 78 (G): 0.091 ----- -2.007 -0.983 ----- 0.647 RESID 79 (L): -0.615 -0.563 -2.454 -1.274 -2.928 -0.875 RESID 80 (T): -2.180 0.414 -1.958 -3.247 1.225 1.236 RESID 81 (E): -2.142 -0.060 -2.344 -2.361 -2.686 0.281 RESID 82 (T): 0.060 1.188 -1.777 -2.910 -4.852 0.383 RESID 83 (S): 2.053 0.588 -3.289 -0.468 -1.957 -0.977 RESID 84 (R): -8.101 0.157 -2.220 -4.421 -1.495 0.543 RESID 85 (L): 2.299 -1.393 ----- 0.043 -2.416 0.955 RESID 88 (Q): ----- 0.009 -2.298 -3.946 -1.157 ----- RESID 89 (I): -2.267 -0.223 -2.218 -2.442 -3.641 -1.333 RESID 90 (K): -2.396 -0.666 -1.723 -1.946 -2.969 0.177 RESID 91 (M): -0.958 -0.339 -1.392 -2.540 -4.742 0.199 RESID 92 (S): -0.544 -0.120 -4.156 -3.323 -3.172 -1.355 RESID 93 (K): -0.423 -0.074 -2.696 -2.603 -2.995 0.268 RESID 94 (D): -2.112 -0.188 -3.255 -2.534 -3.051 -0.180 RESID 95 (I): -4.462 0.324 -4.295 -3.586 -2.847 -0.250 RESID 96 (D): -1.667 -0.236 -1.782 -1.278 -0.899 -1.006 RESID 97 (G): 3.153 ----- -3.426 -2.112 ----- 0.952 RESID 98 (I): 0.239 2.090 ----- -2.885 -3.770 -0.082 RESID 99 (R): ----- 0.155 -2.888 -4.372 -2.815 ----- RESID 100 (V): -2.018 -0.256 -3.742 -3.880 -3.835 -0.519 RESID 101 (A): 0.635 0.621 -1.232 -3.421 -2.089 0.160 RESID 102 (L): 1.330 -0.659 -2.606 0.851 -3.914 -0.180 RESID 103 (P): ----- -0.198 -3.693 -2.736 -3.260 ----- RESID 104 (Q): 3.345 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -3.391 -2.611 -4.333 ----- RESID 106 (T): 1.590 0.060 -3.864 -2.821 -0.965 -0.051 RESID 107 (R): 0.460 -0.021 -3.093 -3.687 -3.556 0.549 RESID 108 (N): 0.364 -0.505 0.315 -0.973 -4.037 -0.249 RESID 109 (V): -1.868 ----- -1.566 -1.824 -2.894 0.068 RESID 110 (N): -3.094 ----- -2.591 -2.461 -4.635 ----- RESID 111 (N): 1.142 ----- -2.264 -2.687 -1.887 ----- RESID 112 (N): -0.064 -0.101 -3.099 -2.524 -2.797 ----- RESID 113 (D): -3.225 -0.311 -2.161 -2.536 -3.967 -0.401 RESID 114 (F): -1.650 -0.229 -1.363 -3.090 -4.561 -0.512 DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 91 Average Difference: 0.754 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 95 Average Difference: 0.085 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 2.813 ppm Count: 96 Average Difference: 2.618 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 2.745 ppm Count: 99 Average Difference: 2.494 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 3.211 ppm Count: 93 Average Difference: 2.946 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 85 Average Difference: 0.054 +/- 0.563 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.570 -0.330 RESID 2 (E): C 173.400 173.400 174.814 -1.414 RESID 2 (E): CA 53.600 53.600 56.049 -2.449 RESID 2 (E): CB 27.000 27.000 33.125 -6.125 RESID 3 (E): N 121.100 121.100 123.675 -2.575 RESID 3 (E): HA 4.380 4.380 4.605 -0.225 RESID 3 (E): C 173.000 173.000 175.313 -2.313 RESID 3 (E): CA 54.400 54.400 56.517 -2.117 RESID 3 (E): CB 27.100 27.100 32.567 -5.467 RESID 3 (E): H 8.510 8.510 8.775 -0.265 RESID 4 (L): N 122.500 122.500 116.922 5.578 RESID 4 (L): HA 4.550 4.550 4.797 -0.247 RESID 4 (L): C 173.000 173.000 174.683 -1.683 RESID 4 (L): CA 50.500 50.500 53.477 -2.977 RESID 4 (L): CB 41.700 41.700 46.685 -4.985 RESID 4 (L): H 8.470 8.470 8.073 0.397 RESID 5 (K): N 119.200 119.200 118.715 0.485 RESID 5 (K): HA 5.420 5.420 5.206 0.214 RESID 5 (K): C 172.300 172.300 174.251 -1.951 RESID 5 (K): CA 52.300 52.300 54.888 -2.588 RESID 5 (K): CB 33.000 33.000 36.743 -3.743 RESID 5 (K): H 8.580 8.580 8.208 0.372 RESID 6 (I): N 116.900 116.900 121.203 -4.303 RESID 6 (I): HA 4.110 4.110 4.802 -0.692 RESID 6 (I): C 169.800 169.800 173.305 -3.505 RESID 6 (I): CA 55.500 55.500 59.017 -3.517 RESID 6 (I): CB 38.000 38.000 41.584 -3.583 RESID 6 (I): H 8.180 8.180 8.902 -0.722 RESID 7 (T): N 122.800 122.800 123.620 -0.820 RESID 7 (T): HA 5.220 5.220 5.145 0.075 RESID 7 (T): C 169.900 169.900 173.244 -3.344 RESID 7 (T): CA 58.400 58.400 60.377 -1.976 RESID 7 (T): CB 68.700 68.700 70.498 -1.798 RESID 7 (T): H 8.580 8.580 8.612 -0.032 RESID 8 (F): N 124.100 124.100 123.641 0.459 RESID 8 (F): HA 5.150 5.150 5.525 -0.375 RESID 8 (F): C 172.300 172.300 175.250 -2.950 RESID 8 (F): CA 53.600 53.600 55.324 -1.724 RESID 8 (F): CB 40.100 40.100 42.129 -2.029 RESID 8 (F): H 9.300 9.300 9.192 0.108 RESID 9 (I): N 122.600 122.600 123.045 -0.445 RESID 9 (I): HA 4.580 4.580 4.568 0.012 RESID 9 (I): C 173.600 173.600 176.306 -2.706 RESID 9 (I): CA 58.200 58.200 61.025 -2.825 RESID 9 (I): CB 34.500 34.500 37.447 -2.947 RESID 9 (I): H 9.150 9.150 8.652 0.498 RESID 10 (L): N 126.500 126.500 128.186 -1.686 RESID 10 (L): HA 4.320 4.320 4.173 0.147 RESID 10 (L): C 176.500 176.500 178.626 -2.126 RESID 10 (L): CA 52.200 52.200 55.703 -3.502 RESID 10 (L): CB 37.500 37.500 41.922 -4.422 RESID 10 (L): H 9.040 9.040 8.892 0.148 RESID 11 (K): N 118.700 118.700 121.843 -3.143 RESID 11 (K): HA 3.960 3.960 4.151 -0.191 RESID 11 (K): C 174.100 174.100 177.476 -3.376 RESID 11 (K): CA 57.400 57.400 58.505 -1.105 RESID 11 (K): CB 28.900 28.900 32.004 -3.104 RESID 11 (K): H 8.610 8.610 8.840 -0.230 RESID 12 (D): N 114.400 114.400 116.416 -2.016 RESID 12 (D): HA 4.520 4.520 4.639 -0.119 RESID 12 (D): C 174.500 174.500 176.752 -2.252 RESID 12 (D): CA 50.400 50.400 53.004 -2.604 RESID 12 (D): CB 37.200 37.200 40.739 -3.539 RESID 12 (D): H 7.660 7.660 7.951 -0.291 RESID 13 (G): N 109.100 109.100 108.394 0.706 RESID 13 (G): C 171.600 171.600 174.587 -2.987 RESID 13 (G): CA 42.400 42.400 45.658 -3.258 RESID 13 (G): H 8.130 8.130 7.597 0.533 RESID 14 (S): N 117.900 117.900 115.919 1.981 RESID 14 (S): HA 4.280 4.280 4.432 -0.152 RESID 14 (S): C 169.000 169.000 174.186 -5.186 RESID 14 (S): CA 56.500 56.500 58.641 -2.141 RESID 14 (S): CB 61.000 61.000 63.893 -2.893 RESID 14 (S): H 8.110 8.110 7.917 0.193 RESID 15 (Q): N 116.200 116.200 120.049 -3.849 RESID 15 (Q): HA 5.660 5.660 5.225 0.435 RESID 15 (Q): C 173.500 173.500 176.190 -2.690 RESID 15 (Q): CA 51.700 51.700 54.940 -3.240 RESID 15 (Q): CB 29.000 29.000 31.131 -2.131 RESID 15 (Q): H 8.310 8.310 8.459 -0.149 RESID 16 (K): N 122.700 122.700 125.264 -2.564 RESID 16 (K): HA 4.330 4.330 4.556 -0.226 RESID 16 (K): C 171.300 171.300 174.526 -3.226 RESID 16 (K): CA 51.900 51.900 55.103 -3.204 RESID 16 (K): CB 34.000 34.000 35.378 -1.378 RESID 16 (K): H 8.780 8.780 8.439 0.341 RESID 17 (T): N 120.100 120.100 119.409 0.691 RESID 17 (T): HA 5.220 5.220 4.884 0.336 RESID 17 (T): C 170.500 170.500 173.748 -3.248 RESID 17 (T): CA 58.700 58.700 61.199 -2.498 RESID 17 (T): CB 67.900 67.900 69.543 -1.643 RESID 17 (T): H 8.170 8.170 8.388 -0.218 RESID 18 (Y): N 125.400 125.400 127.798 -2.398 RESID 18 (Y): HA 4.840 4.840 4.783 0.057 RESID 18 (Y): C 173.600 173.600 174.220 -0.620 RESID 18 (Y): CA 53.300 53.300 54.860 -1.560 RESID 18 (Y): CB 39.100 39.100 42.433 -3.333 RESID 18 (Y): H 9.010 9.010 9.283 -0.273 RESID 19 (E): C 174.200 174.200 175.385 -1.185 RESID 19 (E): CA 52.900 52.900 55.151 -2.251 RESID 19 (E): CB 27.300 27.300 30.636 -3.336 RESID 20 (V): N 118.900 118.900 118.606 0.294 RESID 20 (V): HA 4.840 4.840 4.409 0.431 RESID 20 (V): C 171.200 171.200 173.564 -2.364 RESID 20 (V): CA 56.600 56.600 59.260 -2.660 RESID 20 (V): CB 32.700 32.700 34.077 -1.377 RESID 20 (V): H 9.170 9.170 8.525 0.645 RESID 21 (C): N 117.300 117.300 117.296 0.004 RESID 21 (C): HA 4.760 4.760 4.727 0.033 RESID 21 (C): C 171.400 171.400 174.132 -2.732 RESID 21 (C): CA 54.900 54.900 57.796 -2.896 RESID 21 (C): CB 27.200 27.200 30.817 -3.616 RESID 21 (C): H 8.690 8.690 8.260 0.430 RESID 22 (E): N 120.700 120.700 121.051 -0.351 RESID 22 (E): HA 3.410 3.410 3.967 -0.557 RESID 22 (E): C 174.300 174.300 177.332 -3.032 RESID 22 (E): CA 55.100 55.100 57.984 -2.884 RESID 22 (E): CB 26.800 26.800 29.785 -2.985 RESID 22 (E): H 8.530 8.530 8.577 -0.047 RESID 23 (G): N 112.300 112.300 114.901 -2.601 RESID 23 (G): C 171.000 171.000 174.569 -3.569 RESID 23 (G): CA 42.400 42.400 45.091 -2.691 RESID 23 (G): H 8.750 8.750 8.911 -0.161 RESID 24 (E): N 119.200 119.200 122.342 -3.142 RESID 24 (E): HA 4.330 4.330 4.327 0.003 RESID 24 (E): C 174.400 174.400 176.550 -2.150 RESID 24 (E): CA 54.100 54.100 56.491 -2.391 RESID 24 (E): CB 28.100 28.100 29.719 -1.619 RESID 24 (E): H 7.130 7.130 7.758 -0.628 RESID 25 (T): N 113.600 113.600 119.220 -5.620 RESID 25 (T): HA 5.510 5.510 4.634 0.876 RESID 25 (T): C 173.100 173.100 175.535 -2.435 RESID 25 (T): CA 57.000 57.000 61.595 -4.595 RESID 25 (T): CB 68.700 68.700 70.326 -1.626 RESID 25 (T): H 9.100 9.100 8.569 0.531 RESID 26 (I): N 120.200 120.200 123.146 -2.946 RESID 26 (I): HA 3.630 3.630 3.951 -0.321 RESID 26 (I): C 174.700 174.700 177.834 -3.134 RESID 26 (I): CA 63.700 63.700 62.636 1.063 RESID 26 (I): CB 33.000 33.000 36.444 -3.444 RESID 26 (I): H 7.860 7.860 8.297 -0.437 RESID 27 (L): N 117.600 117.600 120.843 -3.243 RESID 27 (L): HA 3.750 3.750 4.013 -0.263 RESID 27 (L): C 174.000 174.000 179.114 -5.114 RESID 27 (L): CA 54.900 54.900 59.022 -4.122 RESID 27 (L): CB 39.300 39.300 41.698 -2.398 RESID 27 (L): H 6.580 6.580 8.081 -1.501 RESID 28 (D): N 120.000 120.000 118.695 1.305 RESID 28 (D): HA 4.250 4.250 4.497 -0.247 RESID 28 (D): C 177.900 177.900 178.940 -1.040 RESID 28 (D): CA 55.000 55.000 57.580 -2.580 RESID 28 (D): CB 36.900 36.900 40.432 -3.532 RESID 28 (D): H 7.900 7.900 8.320 -0.420 RESID 29 (I): N 122.200 122.200 120.621 1.579 RESID 29 (I): HA 3.740 3.740 3.919 -0.179 RESID 29 (I): C 175.700 175.700 177.855 -2.155 RESID 29 (I): CA 62.100 62.100 64.823 -2.723 RESID 29 (I): CB 36.500 36.500 37.823 -1.323 RESID 29 (I): H 8.380 8.380 8.469 -0.089 RESID 30 (A): N 122.600 122.600 123.389 -0.789 RESID 30 (A): HA 3.340 3.340 3.638 -0.298 RESID 30 (A): C 177.400 177.400 179.460 -2.060 RESID 30 (A): CA 52.800 52.800 55.554 -2.754 RESID 30 (A): CB 16.800 16.800 18.045 -1.245 RESID 30 (A): H 8.320 8.320 7.977 0.343 RESID 31 (Q): N 115.900 115.900 116.251 -0.351 RESID 31 (Q): HA 4.160 4.160 4.225 -0.065 RESID 31 (Q): C 178.100 178.100 179.468 -1.368 RESID 31 (Q): CA 56.700 56.700 57.754 -1.054 RESID 31 (Q): CB 25.200 25.200 29.016 -3.816 RESID 31 (Q): H 8.630 8.630 7.862 0.768 RESID 32 (G): N 108.500 108.500 108.898 -0.398 RESID 32 (G): C 171.700 171.700 175.156 -3.456 RESID 32 (G): CA 43.200 43.200 46.912 -3.712 RESID 32 (G): H 8.230 8.230 8.261 -0.031 RESID 33 (H): N 115.400 115.400 118.735 -3.335 RESID 33 (H): HA 4.430 4.430 4.720 -0.290 RESID 33 (H): C 170.100 170.100 174.353 -4.253 RESID 33 (H): CA 53.400 53.400 56.173 -2.773 RESID 33 (H): CB 25.500 25.500 30.949 -5.449 RESID 33 (H): H 7.030 7.030 7.868 -0.838 RESID 34 (N): N 114.000 114.000 118.073 -4.073 RESID 34 (N): HA 4.330 4.330 4.371 -0.041 RESID 34 (N): C 172.000 172.000 175.317 -3.317 RESID 34 (N): CA 52.100 52.100 54.229 -2.129 RESID 34 (N): CB 34.000 34.000 36.688 -2.688 RESID 34 (N): H 7.680 7.680 7.867 -0.187 RESID 35 (L): N 115.700 115.700 119.143 -3.443 RESID 35 (L): HA 4.250 4.250 4.190 0.060 RESID 35 (L): C 174.900 174.900 176.151 -1.251 RESID 35 (L): CA 51.300 51.300 55.856 -4.556 RESID 35 (L): CB 39.200 39.200 42.147 -2.947 RESID 35 (L): H 7.970 7.970 7.717 0.253 RESID 36 (D): N 120.200 120.200 125.466 -5.266 RESID 36 (D): HA 4.430 4.430 4.687 -0.257 RESID 36 (D): C 171.100 171.100 175.388 -4.288 RESID 36 (D): CA 51.000 51.000 54.625 -3.625 RESID 36 (D): CB 36.200 36.200 39.839 -3.639 RESID 36 (D): H 8.580 8.580 8.525 0.055 RESID 37 (M): N 123.000 123.000 120.830 2.170 RESID 37 (M): HA 4.280 4.280 4.735 -0.455 RESID 37 (M): C 171.200 171.200 174.277 -3.077 RESID 37 (M): CA 52.800 52.800 55.158 -2.358 RESID 37 (M): CB 33.000 33.000 35.519 -2.519 RESID 37 (M): H 7.690 7.690 7.714 -0.024 RESID 38 (E): N 126.800 126.800 122.088 4.712 RESID 38 (E): HA 4.290 4.290 4.571 -0.281 RESID 38 (E): C 174.300 174.300 175.323 -1.023 RESID 38 (E): CA 53.200 53.200 55.463 -2.263 RESID 38 (E): CB 29.400 29.400 32.410 -3.010 RESID 38 (E): H 8.940 8.940 8.442 0.498 RESID 39 (G): N 112.500 112.500 107.389 5.111 RESID 39 (G): C 171.100 171.100 173.183 -2.083 RESID 39 (G): CA 42.400 42.400 45.062 -2.662 RESID 40 (A): N 120.600 120.600 121.896 -1.296 RESID 51 (H): C 170.700 170.700 175.460 -4.760 RESID 51 (H): CA 52.800 52.800 54.929 -2.129 RESID 51 (H): CB 27.700 27.700 30.851 -3.151 RESID 52 (V): N 119.100 119.100 115.490 3.610 RESID 52 (V): HA 4.610 4.610 5.150 -0.540 RESID 52 (V): C 170.100 170.100 174.575 -4.475 RESID 52 (V): CA 56.700 56.700 59.217 -2.517 RESID 52 (V): CB 33.800 33.800 34.788 -0.988 RESID 52 (V): H 9.400 9.400 8.932 0.468 RESID 53 (I): N 121.900 121.900 120.262 1.638 RESID 53 (I): HA 4.010 4.010 4.814 -0.804 RESID 53 (I): C 174.400 174.400 173.670 0.730 RESID 53 (I): CA 58.700 58.700 58.591 0.109 RESID 53 (I): CB 36.300 36.300 41.785 -5.484 RESID 53 (I): H 8.690 8.690 7.842 0.848 RESID 54 (V): N 129.700 129.700 125.740 3.960 RESID 54 (V): HA 3.870 3.870 4.781 -0.911 RESID 54 (V): C 172.500 172.500 174.729 -2.229 RESID 54 (V): CA 60.900 60.900 59.601 1.299 RESID 54 (V): CB 29.600 29.600 35.187 -5.587 RESID 54 (V): H 8.320 8.320 8.739 -0.419 RESID 55 (D): N 129.000 129.000 126.703 2.297 RESID 55 (D): HA 4.590 4.590 4.688 -0.098 RESID 55 (D): C 173.700 173.700 175.223 -1.523 RESID 55 (D): CA 50.700 50.700 53.983 -3.283 RESID 55 (D): CB 40.500 40.500 42.110 -1.610 RESID 55 (D): H 8.150 8.150 8.268 -0.118 RESID 56 (P): HA 4.170 4.170 4.340 -0.170 RESID 56 (P): C 174.900 174.900 177.228 -2.328 RESID 56 (P): CA 63.000 63.000 64.525 -1.525 RESID 56 (P): CB 29.400 29.400 31.742 -2.342 RESID 57 (D): N 117.200 117.200 117.528 -0.328 RESID 57 (D): HA 4.370 4.370 4.297 0.073 RESID 57 (D): C 174.100 174.100 177.017 -2.917 RESID 57 (D): CA 53.700 53.700 56.585 -2.885 RESID 57 (D): CB 36.800 36.800 40.685 -3.885 RESID 57 (D): H 9.110 9.110 8.466 0.644 RESID 58 (Y): N 115.700 115.700 116.879 -1.179 RESID 58 (Y): HA 4.360 4.360 4.456 -0.096 RESID 58 (Y): C 173.200 173.200 177.822 -4.622 RESID 58 (Y): CA 56.700 56.700 58.896 -2.196 RESID 58 (Y): CB 38.900 38.900 38.997 -0.097 RESID 58 (Y): H 8.200 8.200 7.634 0.566 RESID 59 (Y): N 119.800 119.800 122.022 -2.222 RESID 59 (Y): HA 3.780 3.780 4.087 -0.307 RESID 59 (Y): CA 60.100 60.100 61.105 -1.006 RESID 59 (Y): CB 36.400 36.400 38.264 -1.864 RESID 59 (Y): H 7.420 7.420 8.175 -0.755 RESID 60 (D): N 115.300 115.300 118.401 -3.101 RESID 60 (D): HA 4.360 4.360 4.417 -0.057 RESID 60 (D): C 173.100 173.100 176.689 -3.589 RESID 60 (D): CA 53.400 53.400 56.344 -2.944 RESID 60 (D): CB 37.500 37.500 40.526 -3.026 RESID 60 (D): H 8.450 8.450 8.779 -0.329 RESID 61 (A): N 120.100 120.100 120.463 -0.363 RESID 61 (A): HA 4.180 4.180 4.426 -0.246 RESID 61 (A): C 175.000 175.000 177.223 -2.223 RESID 61 (A): CA 49.300 49.300 52.013 -2.713 RESID 61 (A): CB 16.200 16.200 19.968 -3.768 RESID 61 (A): H 7.310 7.310 7.489 -0.179 RESID 62 (L): N 118.000 118.000 122.167 -4.167 RESID 62 (L): HA 4.290 4.290 4.540 -0.250 RESID 62 (L): C 171.800 171.800 175.096 -3.296 RESID 62 (L): CA 50.100 50.100 53.129 -3.029 RESID 62 (L): CB 38.700 38.700 41.873 -3.172 RESID 62 (L): H 6.780 6.780 7.580 -0.800 RESID 63 (P): HA 4.320 4.320 4.602 -0.282 RESID 63 (P): C 173.500 173.500 175.796 -2.296 RESID 63 (P): CA 59.700 59.700 62.162 -2.462 RESID 63 (P): CB 28.500 28.500 32.418 -3.918 RESID 64 (E): N 124.200 124.200 120.756 3.444 RESID 64 (E): HA 4.180 4.180 4.661 -0.481 RESID 64 (E): C 172.300 172.300 175.070 -2.770 RESID 64 (E): CA 52.500 52.500 54.699 -2.199 RESID 64 (E): CB 25.800 25.800 30.343 -4.543 RESID 64 (E): H 8.550 8.550 8.451 0.099 RESID 65 (P): HA 4.200 4.200 4.657 -0.457 RESID 65 (P): C 174.600 174.600 176.207 -1.607 RESID 65 (P): CA 60.600 60.600 62.276 -1.676 RESID 65 (P): CB 28.500 28.500 33.762 -5.262 RESID 66 (E): N 123.000 123.000 119.798 3.202 RESID 66 (E): HA 4.330 4.330 4.124 0.206 RESID 66 (E): C 174.200 174.200 177.772 -3.572 RESID 66 (E): CA 52.500 52.500 57.305 -4.805 RESID 66 (E): CB 27.300 27.300 30.162 -2.862 RESID 66 (E): H 8.950 8.950 8.513 0.437 RESID 67 (D): N 120.500 120.500 120.924 -0.424 RESID 67 (D): HA 4.240 4.240 4.572 -0.332 RESID 67 (D): C 174.900 174.900 177.546 -2.646 RESID 67 (D): CA 55.400 55.400 56.544 -1.144 RESID 67 (D): CB 37.500 37.500 40.976 -3.476 RESID 67 (D): H 8.710 8.710 8.713 -0.003 RESID 68 (D): N 116.700 116.700 116.758 -0.058 RESID 68 (D): HA 4.240 4.240 4.551 -0.311 RESID 68 (D): C 175.500 175.500 177.339 -1.839 RESID 68 (D): CA 54.300 54.300 55.748 -1.448 RESID 68 (D): CB 36.500 36.500 40.954 -4.454 RESID 68 (D): H 8.430 8.430 8.407 0.023 RESID 69 (E): N 122.700 122.700 118.224 4.476 RESID 69 (E): HA 4.150 4.150 4.191 -0.041 RESID 69 (E): C 175.200 175.200 178.651 -3.451 RESID 69 (E): CA 56.200 56.200 58.442 -2.242 RESID 69 (E): CB 26.000 26.000 30.339 -4.339 RESID 69 (E): H 7.390 7.390 7.877 -0.487 RESID 70 (N): N 118.600 118.600 118.527 0.073 RESID 70 (N): HA 4.360 4.360 4.547 -0.187 RESID 70 (N): C 175.200 175.200 176.326 -1.126 RESID 70 (N): CA 53.700 53.700 55.523 -1.823 RESID 70 (N): CB 34.800 34.800 38.023 -3.223 RESID 70 (N): H 8.010 8.010 8.660 -0.650 RESID 71 (D): N 119.300 119.300 119.154 0.146 RESID 71 (D): HA 4.250 4.250 4.697 -0.447 RESID 71 (D): C 176.000 176.000 177.299 -1.299 RESID 71 (D): CA 54.600 54.600 55.382 -0.782 RESID 71 (D): CB 37.200 37.200 40.851 -3.651 RESID 71 (D): H 8.250 8.250 8.006 0.244 RESID 72 (M): N 117.400 117.400 117.476 -0.076 RESID 72 (M): HA 4.370 4.370 4.249 0.121 RESID 72 (M): C 177.800 177.800 177.332 0.468 RESID 72 (M): CA 53.700 53.700 56.492 -2.792 RESID 72 (M): CB 32.400 32.400 32.425 -0.025 RESID 72 (M): H 7.240 7.240 7.546 -0.306 RESID 73 (L): N 122.600 122.600 119.751 2.849 RESID 73 (L): HA 3.760 3.760 4.157 -0.397 RESID 73 (L): C 175.700 175.700 179.002 -3.302 RESID 73 (L): CA 54.900 54.900 56.728 -1.828 RESID 73 (L): CB 38.100 38.100 41.735 -3.635 RESID 73 (L): H 8.680 8.680 7.176 1.504 RESID 74 (D): N 115.500 115.500 119.085 -3.585 RESID 74 (D): HA 4.340 4.340 4.253 0.087 RESID 74 (D): C 174.700 174.700 177.740 -3.040 RESID 74 (D): CA 54.300 54.300 57.021 -2.721 RESID 74 (D): CB 38.200 38.200 40.897 -2.697 RESID 74 (D): H 7.490 7.490 7.742 -0.252 RESID 75 (L): N 116.300 116.300 117.365 -1.065 RESID 75 (L): HA 4.300 4.300 4.167 0.133 RESID 75 (L): C 174.500 174.500 177.072 -2.572 RESID 75 (L): CA 51.300 51.300 55.197 -3.897 RESID 75 (L): CB 39.600 39.600 41.790 -2.190 RESID 75 (L): H 6.980 6.980 7.805 -0.825 RESID 76 (A): N 123.900 123.900 121.984 1.916 RESID 76 (A): HA 4.100 4.100 4.262 -0.162 RESID 76 (A): C 174.500 174.500 176.496 -1.996 RESID 76 (A): CA 49.500 49.500 51.451 -1.951 RESID 76 (A): CB 15.400 15.400 19.080 -3.680 RESID 76 (A): H 7.690 7.690 7.603 0.087 RESID 77 (Y): N 122.100 122.100 125.141 -3.041 RESID 77 (Y): HA 4.430 4.430 4.309 0.121 RESID 77 (Y): C 174.400 174.400 177.135 -2.735 RESID 77 (Y): CA 54.900 54.900 57.868 -2.968 RESID 77 (Y): CB 35.700 35.700 38.584 -2.885 RESID 77 (Y): H 8.040 8.040 8.342 -0.302 RESID 78 (G): N 114.000 114.000 114.211 -0.211 RESID 78 (G): C 171.700 171.700 173.909 -2.209 RESID 78 (G): CA 43.800 43.800 44.935 -1.135 RESID 78 (G): H 8.460 8.460 8.623 -0.163 RESID 79 (L): N 119.000 119.000 119.251 -0.251 RESID 79 (L): HA 3.790 3.790 4.147 -0.357 RESID 79 (L): C 173.900 173.900 176.355 -2.455 RESID 79 (L): CA 54.000 54.000 55.106 -1.106 RESID 79 (L): CB 39.900 39.900 42.797 -2.897 RESID 79 (L): H 7.110 7.110 7.803 -0.693 RESID 80 (T): N 118.200 118.200 118.306 -0.106 RESID 80 (T): HA 4.860 4.860 4.369 0.491 RESID 80 (T): C 173.300 173.300 175.691 -2.391 RESID 80 (T): CA 57.600 57.600 61.128 -3.528 RESID 80 (T): CB 71.000 71.000 69.854 1.146 RESID 80 (T): H 9.220 9.220 7.864 1.356 RESID 81 (E): N 118.000 118.000 120.031 -2.031 RESID 81 (E): HA 4.110 4.110 4.063 0.047 RESID 81 (E): C 173.900 173.900 175.903 -2.003 RESID 81 (E): CA 55.400 55.400 58.571 -3.171 RESID 81 (E): CB 26.700 26.700 29.071 -2.371 RESID 81 (E): H 9.040 9.040 8.851 0.189 RESID 82 (T): N 106.500 106.500 105.405 1.095 RESID 82 (T): HA 3.950 3.950 2.714 1.236 RESID 82 (T): C 171.700 171.700 173.362 -1.662 RESID 82 (T): CA 56.800 56.800 60.075 -3.275 RESID 82 (T): CB 63.800 63.800 68.500 -4.700 RESID 82 (T): H 7.670 7.670 7.399 0.271 RESID 83 (S): N 121.400 121.400 117.784 3.616 RESID 83 (S): HA 5.080 5.080 4.427 0.653 RESID 83 (S): C 170.900 170.900 174.564 -3.664 RESID 83 (S): CA 59.000 59.000 59.366 -0.366 RESID 83 (S): CB 61.700 61.700 63.608 -1.908 RESID 83 (S): H 6.940 6.940 7.548 -0.608 RESID 84 (R): N 119.000 119.000 123.739 -4.739 RESID 84 (R): HA 4.870 4.870 4.863 0.007 RESID 84 (R): C 172.400 172.400 174.430 -2.030 RESID 84 (R): CA 49.300 49.300 54.218 -4.918 RESID 84 (R): CB 32.400 32.400 35.195 -2.795 RESID 84 (R): H 9.300 9.300 9.122 0.178 RESID 85 (L): N 120.600 120.600 120.304 0.296 RESID 85 (L): HA 3.780 3.780 4.911 -1.131 RESID 85 (L): CA 53.700 53.700 54.425 -0.725 RESID 85 (L): CB 40.000 40.000 42.811 -2.811 RESID 85 (L): H 9.430 9.430 8.719 0.711 RESID 88 (Q): HA 4.430 4.430 4.478 -0.048 RESID 88 (Q): C 172.500 172.500 174.326 -1.826 RESID 88 (Q): CA 51.000 51.000 55.561 -4.561 RESID 88 (Q): CB 27.000 27.000 27.111 -0.111 RESID 89 (I): N 118.700 118.700 119.658 -0.958 RESID 89 (I): HA 4.200 4.200 4.377 -0.177 RESID 89 (I): C 171.000 171.000 173.123 -2.123 RESID 89 (I): CA 57.000 57.000 59.613 -2.613 RESID 89 (I): CB 36.300 36.300 41.391 -5.090 RESID 89 (I): H 6.960 6.960 7.084 -0.124 RESID 90 (K): N 124.100 124.100 124.970 -0.870 RESID 90 (K): HA 4.450 4.450 4.981 -0.531 RESID 90 (K): C 173.500 173.500 175.361 -1.861 RESID 90 (K): CA 51.500 51.500 53.762 -2.262 RESID 90 (K): CB 31.900 31.900 34.569 -2.669 RESID 90 (K): H 8.320 8.320 8.060 0.260 RESID 91 (M): N 118.300 118.300 119.618 -1.318 RESID 91 (M): HA 4.330 4.330 4.565 -0.235 RESID 91 (M): C 174.300 174.300 176.371 -2.071 RESID 91 (M): CA 51.800 51.800 55.469 -3.669 RESID 91 (M): CB 27.200 27.200 31.965 -4.765 RESID 91 (M): H 8.620 8.620 8.457 0.163 RESID 92 (S): N 116.600 116.600 117.180 -0.580 RESID 92 (S): HA 4.610 4.610 4.842 -0.232 RESID 92 (S): C 171.300 171.300 174.382 -3.082 RESID 92 (S): CA 54.000 54.000 56.387 -2.387 RESID 92 (S): CB 63.700 63.700 65.938 -2.238 RESID 92 (S): H 6.980 6.980 8.135 -1.155 RESID 93 (K): N 121.700 121.700 120.202 1.498 RESID 93 (K): HA 3.970 3.970 4.303 -0.333 RESID 93 (K): C 175.200 175.200 177.949 -2.749 RESID 93 (K): CA 56.700 56.700 57.485 -0.785 RESID 93 (K): CB 29.100 29.100 32.261 -3.161 RESID 93 (K): H 9.270 9.270 8.887 0.383 RESID 94 (D): N 116.600 116.600 119.655 -3.055 RESID 94 (D): HA 4.360 4.360 4.502 -0.142 RESID 94 (D): C 174.300 174.300 177.521 -3.221 RESID 94 (D): CA 53.700 53.700 56.905 -3.205 RESID 94 (D): CB 37.900 37.900 41.038 -3.138 RESID 94 (D): H 8.040 8.040 7.811 0.229 RESID 95 (I): N 108.900 108.900 112.419 -3.519 RESID 95 (I): HA 4.660 4.660 4.425 0.235 RESID 95 (I): C 170.600 170.600 174.745 -4.145 RESID 95 (I): CA 57.300 57.300 59.859 -2.559 RESID 95 (I): CB 35.200 35.200 38.010 -2.810 RESID 95 (I): H 7.280 7.280 7.426 -0.145 RESID 96 (D): N 119.700 119.700 123.135 -3.435 RESID 96 (D): HA 4.180 4.180 4.375 -0.195 RESID 96 (D): C 174.900 174.900 176.608 -1.708 RESID 96 (D): CA 53.700 53.700 54.715 -1.015 RESID 96 (D): CB 39.000 39.000 39.514 -0.514 RESID 96 (D): H 6.960 6.960 7.884 -0.924 RESID 97 (G): N 118.500 118.500 113.557 4.943 RESID 97 (G): C 170.500 170.500 173.924 -3.424 RESID 97 (G): CA 42.300 42.300 44.399 -2.099 RESID 97 (G): H 9.260 9.260 8.257 1.003 RESID 98 (I): N 121.300 121.300 122.608 -1.308 RESID 98 (I): HA 4.600 4.600 2.844 1.756 RESID 98 (I): CA 58.600 58.600 61.858 -3.258 RESID 98 (I): CB 34.700 34.700 38.124 -3.424 RESID 98 (I): H 7.660 7.660 7.738 -0.078 RESID 99 (R): HA 5.350 5.350 5.144 0.206 RESID 99 (R): C 172.200 172.200 175.438 -3.238 RESID 99 (R): CA 50.100 50.100 54.822 -4.722 RESID 99 (R): CB 30.500 30.500 32.904 -2.405 RESID 100 (V): N 115.100 115.100 116.469 -1.369 RESID 100 (V): HA 4.820 4.820 5.044 -0.224 RESID 100 (V): C 169.600 169.600 173.497 -3.897 RESID 100 (V): CA 55.200 55.200 59.130 -3.930 RESID 100 (V): CB 32.100 32.100 35.936 -3.836 RESID 100 (V): H 8.440 8.440 8.866 -0.426 RESID 101 (A): N 123.500 123.500 123.333 0.167 RESID 101 (A): HA 5.310 5.310 4.605 0.705 RESID 101 (A): C 174.400 174.400 176.448 -2.048 RESID 101 (A): CA 47.000 47.000 50.389 -3.389 RESID 101 (A): CB 18.800 18.800 19.674 -0.874 RESID 101 (A): H 9.070 9.070 8.615 0.455 RESID 102 (L): N 120.600 120.600 125.203 -4.603 RESID 102 (L): HA 4.570 4.570 4.597 -0.027 RESID 102 (L): C 171.900 171.900 175.834 -3.934 RESID 102 (L): CA 53.000 53.000 53.599 -0.599 RESID 102 (L): CB 37.900 37.900 42.620 -4.720 RESID 102 (L): H 8.230 8.230 7.948 0.282 RESID 103 (P): HA 4.290 4.290 4.786 -0.496 RESID 103 (P): C 173.400 173.400 175.875 -2.475 RESID 103 (P): CA 59.600 59.600 62.099 -2.499 RESID 103 (P): CB 29.200 29.200 32.849 -3.649 RESID 104 (Q): N 122.000 122.000 116.899 5.101 RESID 105 (M): C 172.800 172.800 176.111 -3.311 RESID 105 (M): CA 52.200 52.200 56.136 -3.936 RESID 105 (M): CB 31.300 31.300 34.004 -2.704 RESID 106 (T): N 114.500 114.500 114.317 0.183 RESID 106 (T): HA 4.370 4.370 4.783 -0.413 RESID 106 (T): C 170.700 170.700 174.980 -4.280 RESID 106 (T): CA 58.500 58.500 59.354 -0.854 RESID 106 (T): CB 67.900 67.900 70.726 -2.826 RESID 106 (T): H 8.220 8.220 9.094 -0.874 RESID 107 (R): N 122.800 122.800 121.701 1.099 RESID 107 (R): HA 4.240 4.240 4.079 0.161 RESID 107 (R): C 172.400 172.400 175.286 -2.886 RESID 107 (R): CA 53.000 53.000 57.175 -4.175 RESID 107 (R): CB 27.100 27.100 30.602 -3.502 RESID 107 (R): H 8.220 8.220 8.590 -0.370 RESID 108 (N): N 121.900 121.900 118.160 3.740 RESID 108 (N): HA 4.420 4.420 4.698 -0.278 RESID 108 (N): C 174.200 174.200 174.364 -0.164 RESID 108 (N): CA 51.800 51.800 53.347 -1.547 RESID 108 (N): CB 36.400 36.400 39.005 -2.605 RESID 108 (N): H 8.320 8.320 8.474 -0.154 RESID 109 (V): N 121.200 121.200 123.430 -2.230 RESID 109 (V): C 173.000 173.000 175.656 -2.656 RESID 109 (V): CA 60.400 60.400 62.366 -1.966 RESID 109 (V): CB 30.400 30.400 34.417 -4.017 RESID 109 (V): H 8.450 8.450 8.181 0.269 RESID 110 (N): N 121.200 121.200 123.106 -1.906 RESID 110 (N): C 172.100 172.100 174.858 -2.758 RESID 110 (N): CA 50.400 50.400 53.706 -3.306 RESID 110 (N): CB 36.200 36.200 39.784 -3.584 RESID 111 (N): N 119.500 119.500 119.287 0.213 RESID 111 (N): C 172.200 172.200 173.490 -1.290 RESID 111 (N): CA 50.700 50.700 52.563 -1.863 RESID 111 (N): CB 36.200 36.200 38.132 -1.932 RESID 112 (N): N 118.800 118.800 118.925 -0.125 RESID 112 (N): HA 4.580 4.580 4.758 -0.178 RESID 112 (N): C 172.000 172.000 174.317 -2.317 RESID 112 (N): CA 50.600 50.600 52.913 -2.313 RESID 112 (N): CB 36.300 36.300 39.370 -3.070 RESID 113 (D): N 120.000 120.000 119.543 0.457 RESID 113 (D): HA 4.440 4.440 4.299 0.141 RESID 113 (D): C 173.000 173.000 174.677 -1.677 RESID 113 (D): CA 51.600 51.600 53.733 -2.133 RESID 113 (D): CB 38.100 38.100 42.282 -4.182 RESID 113 (D): H 8.060 8.060 7.986 0.074 RESID 114 (F): N 120.000 120.000 121.086 -1.086 RESID 114 (F): HA 4.610 4.610 5.031 -0.421 RESID 114 (F): C 172.300 172.300 176.210 -3.910 RESID 114 (F): CA 54.900 54.900 57.159 -2.259 RESID 114 (F): CB 36.500 36.500 40.251 -3.751 RESID 114 (F): H 8.000 8.000 7.621 0.379 N HA C CA CB H RESID 3 (E): -2.575 -0.225 -2.313 -2.117 -5.467 -0.265 RESID 4 (L): 5.578 -0.247 -1.683 -2.977 -4.985 0.397 RESID 5 (K): 0.485 0.214 -1.951 -2.588 -3.743 0.372 RESID 6 (I): -4.303 -0.692 -3.505 -3.517 -3.583 -0.722 RESID 7 (T): -0.820 0.075 -3.344 -1.976 -1.798 -0.032 RESID 8 (F): 0.459 -0.375 -2.950 -1.724 -2.029 0.108 RESID 9 (I): -0.445 0.012 -2.706 -2.825 -2.947 0.498 RESID 10 (L): -1.686 0.147 -2.126 -3.502 -4.422 0.148 RESID 11 (K): -3.143 -0.191 -3.376 -1.105 -3.104 -0.230 RESID 12 (D): -2.016 -0.119 -2.252 -2.604 -3.539 -0.291 RESID 13 (G): 0.706 ----- -2.987 -3.258 ----- 0.533 RESID 14 (S): 1.981 -0.152 -5.186 -2.141 -2.893 0.193 RESID 15 (Q): -3.849 0.435 -2.690 -3.240 -2.131 -0.149 RESID 16 (K): -2.564 -0.226 -3.226 -3.204 -1.378 0.341 RESID 17 (T): 0.691 0.336 -3.248 -2.498 -1.643 -0.218 RESID 18 (Y): -2.398 0.057 -0.620 -1.560 -3.333 -0.273 RESID 19 (E): ----- ----- -1.185 -2.251 -3.336 ----- RESID 20 (V): 0.294 0.431 -2.364 -2.660 -1.377 0.645 RESID 21 (C): 0.004 0.033 -2.732 -2.896 -3.616 0.430 RESID 22 (E): -0.351 -0.557 -3.032 -2.884 -2.985 -0.047 RESID 23 (G): -2.601 ----- -3.569 -2.691 ----- -0.161 RESID 24 (E): -3.142 0.003 -2.150 -2.391 -1.619 -0.628 RESID 25 (T): -5.620 0.876 -2.435 -4.595 -1.626 0.531 RESID 26 (I): -2.946 -0.321 -3.134 1.063 -3.444 -0.437 RESID 27 (L): -3.243 -0.263 -5.114 -4.122 -2.398 -1.501 RESID 28 (D): 1.305 -0.247 -1.040 -2.580 -3.532 -0.420 RESID 29 (I): 1.579 -0.179 -2.155 -2.723 -1.323 -0.089 RESID 30 (A): -0.789 -0.298 -2.060 -2.754 -1.245 0.343 RESID 31 (Q): -0.351 -0.065 -1.368 -1.054 -3.816 0.768 RESID 32 (G): -0.398 ----- -3.456 -3.712 ----- -0.031 RESID 33 (H): -3.335 -0.290 -4.253 -2.773 -5.449 -0.838 RESID 34 (N): -4.073 -0.041 -3.317 -2.129 -2.688 -0.187 RESID 35 (L): -3.443 0.060 -1.251 -4.556 -2.947 0.253 RESID 36 (D): -5.266 -0.257 -4.288 -3.625 -3.639 0.055 RESID 37 (M): 2.170 -0.455 -3.077 -2.358 -2.519 -0.024 RESID 38 (E): 4.712 -0.281 -1.023 -2.263 -3.010 0.498 RESID 39 (G): 5.111 ----- -2.083 -2.662 ----- ----- RESID 40 (A): -1.296 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -4.760 -2.129 -3.151 ----- RESID 52 (V): 3.610 -0.540 -4.475 -2.517 -0.988 0.468 RESID 53 (I): 1.638 -0.804 0.730 0.109 -5.484 0.848 RESID 54 (V): 3.960 -0.911 -2.229 1.299 -5.587 -0.419 RESID 55 (D): 2.297 -0.098 -1.523 -3.283 -1.610 -0.118 RESID 56 (P): ----- -0.170 -2.328 -1.525 -2.342 ----- RESID 57 (D): -0.328 0.073 -2.917 -2.885 -3.885 0.644 RESID 58 (Y): -1.179 -0.096 -4.622 -2.196 -0.097 0.566 RESID 59 (Y): -2.222 -0.307 ----- -1.006 -1.864 -0.755 RESID 60 (D): -3.101 -0.057 -3.589 -2.944 -3.026 -0.329 RESID 61 (A): -0.363 -0.246 -2.223 -2.713 -3.768 -0.179 RESID 62 (L): -4.167 -0.250 -3.296 -3.029 -3.172 -0.800 RESID 63 (P): ----- -0.282 -2.296 -2.462 -3.918 ----- RESID 64 (E): 3.444 -0.481 -2.770 -2.199 -4.543 0.099 RESID 65 (P): ----- -0.457 -1.607 -1.676 -5.262 ----- RESID 66 (E): 3.202 0.206 -3.572 -4.805 -2.862 0.437 RESID 67 (D): -0.424 -0.332 -2.646 -1.144 -3.476 -0.003 RESID 68 (D): -0.058 -0.311 -1.839 -1.448 -4.454 0.023 RESID 69 (E): 4.476 -0.041 -3.451 -2.242 -4.339 -0.487 RESID 70 (N): 0.073 -0.187 -1.126 -1.823 -3.223 -0.650 RESID 71 (D): 0.146 -0.447 -1.299 -0.782 -3.651 0.244 RESID 72 (M): -0.076 0.121 0.468 -2.792 -0.025 -0.306 RESID 73 (L): 2.849 -0.397 -3.302 -1.828 -3.635 1.504 RESID 74 (D): -3.585 0.087 -3.040 -2.721 -2.697 -0.252 RESID 75 (L): -1.065 0.133 -2.572 -3.897 -2.190 -0.825 RESID 76 (A): 1.916 -0.162 -1.996 -1.951 -3.680 0.087 RESID 77 (Y): -3.041 0.121 -2.735 -2.968 -2.885 -0.302 RESID 78 (G): -0.211 ----- -2.209 -1.135 ----- -0.163 RESID 79 (L): -0.251 -0.357 -2.455 -1.106 -2.897 -0.693 RESID 80 (T): -0.106 0.491 -2.391 -3.528 1.146 1.356 RESID 81 (E): -2.031 0.047 -2.003 -3.171 -2.371 0.189 RESID 82 (T): 1.095 1.236 -1.662 -3.275 -4.700 0.271 RESID 83 (S): 3.616 0.653 -3.664 -0.366 -1.908 -0.608 RESID 84 (R): -4.739 0.007 -2.030 -4.918 -2.795 0.178 RESID 85 (L): 0.296 -1.131 ----- -0.725 -2.811 0.711 RESID 88 (Q): ----- -0.048 -1.826 -4.561 -0.111 ----- RESID 89 (I): -0.958 -0.177 -2.123 -2.613 -5.090 -0.124 RESID 90 (K): -0.870 -0.531 -1.861 -2.262 -2.669 0.260 RESID 91 (M): -1.318 -0.235 -2.071 -3.669 -4.765 0.163 RESID 92 (S): -0.580 -0.232 -3.082 -2.387 -2.238 -1.155 RESID 93 (K): 1.498 -0.333 -2.749 -0.785 -3.161 0.383 RESID 94 (D): -3.055 -0.142 -3.221 -3.205 -3.138 0.229 RESID 95 (I): -3.519 0.235 -4.145 -2.559 -2.810 -0.145 RESID 96 (D): -3.435 -0.195 -1.708 -1.015 -0.514 -0.924 RESID 97 (G): 4.943 ----- -3.424 -2.099 ----- 1.003 RESID 98 (I): -1.308 1.756 ----- -3.258 -3.424 -0.078 RESID 99 (R): ----- 0.206 -3.238 -4.722 -2.405 ----- RESID 100 (V): -1.369 -0.224 -3.897 -3.930 -3.836 -0.426 RESID 101 (A): 0.167 0.705 -2.048 -3.389 -0.874 0.455 RESID 102 (L): -4.603 -0.027 -3.934 -0.599 -4.720 0.282 RESID 103 (P): ----- -0.496 -2.475 -2.499 -3.649 ----- RESID 104 (Q): 5.101 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -3.311 -3.936 -2.704 ----- RESID 106 (T): 0.183 -0.413 -4.280 -0.854 -2.826 -0.874 RESID 107 (R): 1.099 0.161 -2.886 -4.175 -3.502 -0.370 RESID 108 (N): 3.740 -0.278 -0.164 -1.547 -2.605 -0.154 RESID 109 (V): -2.230 ----- -2.656 -1.966 -4.017 0.269 RESID 110 (N): -1.906 ----- -2.758 -3.306 -3.584 ----- RESID 111 (N): 0.213 ----- -1.290 -1.863 -1.932 ----- RESID 112 (N): -0.125 -0.178 -2.317 -2.313 -3.070 ----- RESID 113 (D): 0.457 0.141 -1.677 -2.133 -4.182 0.074 RESID 114 (F): -1.086 -0.421 -3.910 -2.259 -3.751 0.379 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 91 Average Difference: 0.427 +/- 2.610 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 95 Average Difference: 0.085 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 2.815 ppm Count: 96 Average Difference: 2.595 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 2.718 ppm Count: 99 Average Difference: 2.460 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 3.305 ppm Count: 93 Average Difference: 3.026 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 85 Average Difference: 0.005 +/- 0.528 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.504 -0.264 RESID 2 (E): C 173.400 173.400 176.271 -2.871 RESID 2 (E): CA 53.600 53.600 56.547 -2.947 RESID 2 (E): CB 27.000 27.000 30.508 -3.508 RESID 3 (E): N 121.100 121.100 117.646 3.454 RESID 3 (E): HA 4.380 4.380 4.553 -0.173 RESID 3 (E): C 173.000 173.000 175.316 -2.316 RESID 3 (E): CA 54.400 54.400 55.539 -1.139 RESID 3 (E): CB 27.100 27.100 32.513 -5.413 RESID 3 (E): H 8.510 8.510 7.708 0.802 RESID 4 (L): N 122.500 122.500 118.389 4.111 RESID 4 (L): HA 4.550 4.550 5.098 -0.548 RESID 4 (L): C 173.000 173.000 176.079 -3.079 RESID 4 (L): CA 50.500 50.500 53.237 -2.737 RESID 4 (L): CB 41.700 41.700 44.726 -3.026 RESID 4 (L): H 8.470 8.470 8.009 0.461 RESID 5 (K): N 119.200 119.200 118.375 0.825 RESID 5 (K): HA 5.420 5.420 5.278 0.142 RESID 5 (K): C 172.300 172.300 174.554 -2.254 RESID 5 (K): CA 52.300 52.300 54.641 -2.341 RESID 5 (K): CB 33.000 33.000 36.585 -3.585 RESID 5 (K): H 8.580 8.580 8.232 0.348 RESID 6 (I): N 116.900 116.900 120.870 -3.970 RESID 6 (I): HA 4.110 4.110 4.615 -0.505 RESID 6 (I): C 169.800 169.800 173.360 -3.560 RESID 6 (I): CA 55.500 55.500 59.309 -3.809 RESID 6 (I): CB 38.000 38.000 41.407 -3.407 RESID 6 (I): H 8.180 8.180 8.834 -0.654 RESID 7 (T): N 122.800 122.800 124.949 -2.149 RESID 7 (T): HA 5.220 5.220 5.160 0.060 RESID 7 (T): C 169.900 169.900 173.413 -3.513 RESID 7 (T): CA 58.400 58.400 60.861 -2.461 RESID 7 (T): CB 68.700 68.700 70.185 -1.485 RESID 7 (T): H 8.580 8.580 8.381 0.199 RESID 8 (F): N 124.100 124.100 124.061 0.039 RESID 8 (F): HA 5.150 5.150 5.480 -0.330 RESID 8 (F): C 172.300 172.300 175.074 -2.774 RESID 8 (F): CA 53.600 53.600 55.251 -1.651 RESID 8 (F): CB 40.100 40.100 41.455 -1.355 RESID 8 (F): H 9.300 9.300 9.391 -0.091 RESID 9 (I): N 122.600 122.600 122.213 0.387 RESID 9 (I): HA 4.580 4.580 4.814 -0.234 RESID 9 (I): C 173.600 173.600 176.168 -2.568 RESID 9 (I): CA 58.200 58.200 60.953 -2.753 RESID 9 (I): CB 34.500 34.500 38.413 -3.913 RESID 9 (I): H 9.150 9.150 8.703 0.447 RESID 10 (L): N 126.500 126.500 126.353 0.147 RESID 10 (L): HA 4.320 4.320 4.604 -0.284 RESID 10 (L): C 176.500 176.500 178.432 -1.932 RESID 10 (L): CA 52.200 52.200 54.258 -2.058 RESID 10 (L): CB 37.500 37.500 42.699 -5.199 RESID 10 (L): H 9.040 9.040 8.963 0.077 RESID 11 (K): N 118.700 118.700 120.817 -2.117 RESID 11 (K): HA 3.960 3.960 4.141 -0.181 RESID 11 (K): C 174.100 174.100 177.075 -2.975 RESID 11 (K): CA 57.400 57.400 58.564 -1.164 RESID 11 (K): CB 28.900 28.900 32.039 -3.139 RESID 11 (K): H 8.610 8.610 8.961 -0.351 RESID 12 (D): N 114.400 114.400 116.257 -1.857 RESID 12 (D): HA 4.520 4.520 4.612 -0.092 RESID 12 (D): C 174.500 174.500 177.189 -2.689 RESID 12 (D): CA 50.400 50.400 53.213 -2.813 RESID 12 (D): CB 37.200 37.200 39.649 -2.449 RESID 12 (D): H 7.660 7.660 7.911 -0.251 RESID 13 (G): N 109.100 109.100 108.024 1.076 RESID 13 (G): C 171.600 171.600 174.913 -3.313 RESID 13 (G): CA 42.400 42.400 45.252 -2.852 RESID 13 (G): H 8.130 8.130 7.906 0.224 RESID 14 (S): N 117.900 117.900 116.794 1.106 RESID 14 (S): HA 4.280 4.280 4.469 -0.189 RESID 14 (S): C 169.000 169.000 173.657 -4.657 RESID 14 (S): CA 56.500 56.500 59.080 -2.580 RESID 14 (S): CB 61.000 61.000 63.932 -2.932 RESID 14 (S): H 8.110 8.110 8.436 -0.326 RESID 15 (Q): N 116.200 116.200 120.477 -4.277 RESID 15 (Q): HA 5.660 5.660 5.019 0.641 RESID 15 (Q): C 173.500 173.500 175.996 -2.496 RESID 15 (Q): CA 51.700 51.700 55.053 -3.353 RESID 15 (Q): CB 29.000 29.000 30.793 -1.793 RESID 15 (Q): H 8.310 8.310 8.471 -0.161 RESID 16 (K): N 122.700 122.700 126.517 -3.817 RESID 16 (K): HA 4.330 4.330 4.582 -0.252 RESID 16 (K): C 171.300 171.300 174.589 -3.289 RESID 16 (K): CA 51.900 51.900 54.791 -2.891 RESID 16 (K): CB 34.000 34.000 34.966 -0.966 RESID 16 (K): H 8.780 8.780 8.776 0.004 RESID 17 (T): N 120.100 120.100 119.080 1.020 RESID 17 (T): HA 5.220 5.220 4.953 0.267 RESID 17 (T): C 170.500 170.500 173.461 -2.961 RESID 17 (T): CA 58.700 58.700 60.636 -1.935 RESID 17 (T): CB 67.900 67.900 69.980 -2.080 RESID 17 (T): H 8.170 8.170 8.516 -0.346 RESID 18 (Y): N 125.400 125.400 126.932 -1.532 RESID 18 (Y): HA 4.840 4.840 4.768 0.072 RESID 18 (Y): C 173.600 173.600 174.436 -0.836 RESID 18 (Y): CA 53.300 53.300 54.995 -1.695 RESID 18 (Y): CB 39.100 39.100 41.979 -2.879 RESID 18 (Y): H 9.010 9.010 9.144 -0.134 RESID 19 (E): C 174.200 174.200 175.364 -1.164 RESID 19 (E): CA 52.900 52.900 56.085 -3.185 RESID 19 (E): CB 27.300 27.300 29.912 -2.612 RESID 20 (V): N 118.900 118.900 116.701 2.199 RESID 20 (V): HA 4.840 4.840 4.696 0.144 RESID 20 (V): C 171.200 171.200 174.020 -2.820 RESID 20 (V): CA 56.600 56.600 59.346 -2.746 RESID 20 (V): CB 32.700 32.700 34.581 -1.881 RESID 20 (V): H 9.170 9.170 8.058 1.112 RESID 21 (C): N 117.300 117.300 119.218 -1.918 RESID 21 (C): HA 4.760 4.760 4.828 -0.068 RESID 21 (C): C 171.400 171.400 174.343 -2.943 RESID 21 (C): CA 54.900 54.900 56.628 -1.728 RESID 21 (C): CB 27.200 27.200 30.208 -3.008 RESID 21 (C): H 8.690 8.690 8.556 0.134 RESID 22 (E): N 120.700 120.700 121.275 -0.575 RESID 22 (E): HA 3.410 3.410 4.126 -0.716 RESID 22 (E): C 174.300 174.300 176.784 -2.484 RESID 22 (E): CA 55.100 55.100 58.128 -3.028 RESID 22 (E): CB 26.800 26.800 29.607 -2.807 RESID 22 (E): H 8.530 8.530 8.630 -0.100 RESID 23 (G): N 112.300 112.300 112.158 0.142 RESID 23 (G): C 171.000 171.000 174.484 -3.484 RESID 23 (G): CA 42.400 42.400 45.303 -2.902 RESID 23 (G): H 8.750 8.750 8.997 -0.247 RESID 24 (E): N 119.200 119.200 121.085 -1.885 RESID 24 (E): HA 4.330 4.330 4.362 -0.032 RESID 24 (E): C 174.400 174.400 175.958 -1.558 RESID 24 (E): CA 54.100 54.100 56.495 -2.395 RESID 24 (E): CB 28.100 28.100 30.510 -2.410 RESID 24 (E): H 7.130 7.130 7.721 -0.591 RESID 25 (T): N 113.600 113.600 114.991 -1.391 RESID 25 (T): HA 5.510 5.510 4.639 0.871 RESID 25 (T): C 173.100 173.100 175.030 -1.930 RESID 25 (T): CA 57.000 57.000 60.462 -3.462 RESID 25 (T): CB 68.700 68.700 71.227 -2.527 RESID 25 (T): H 9.100 9.100 8.345 0.755 RESID 26 (I): N 120.200 120.200 123.896 -3.696 RESID 26 (I): HA 3.630 3.630 3.948 -0.318 RESID 26 (I): C 174.700 174.700 177.501 -2.801 RESID 26 (I): CA 63.700 63.700 64.609 -0.909 RESID 26 (I): CB 33.000 33.000 37.631 -4.631 RESID 26 (I): H 7.860 7.860 8.817 -0.957 RESID 27 (L): N 117.600 117.600 120.439 -2.839 RESID 27 (L): HA 3.750 3.750 4.049 -0.299 RESID 27 (L): C 174.000 174.000 178.534 -4.534 RESID 27 (L): CA 54.900 54.900 57.700 -2.800 RESID 27 (L): CB 39.300 39.300 40.822 -1.522 RESID 27 (L): H 6.580 6.580 8.120 -1.540 RESID 28 (D): N 120.000 120.000 119.888 0.112 RESID 28 (D): HA 4.250 4.250 4.468 -0.218 RESID 28 (D): C 177.900 177.900 179.121 -1.221 RESID 28 (D): CA 55.000 55.000 57.940 -2.940 RESID 28 (D): CB 36.900 36.900 40.884 -3.984 RESID 28 (D): H 7.900 7.900 8.151 -0.251 RESID 29 (I): N 122.200 122.200 121.037 1.163 RESID 29 (I): HA 3.740 3.740 3.943 -0.203 RESID 29 (I): C 175.700 175.700 177.764 -2.064 RESID 29 (I): CA 62.100 62.100 64.921 -2.821 RESID 29 (I): CB 36.500 36.500 38.030 -1.530 RESID 29 (I): H 8.380 8.380 8.557 -0.177 RESID 30 (A): N 122.600 122.600 122.786 -0.186 RESID 30 (A): HA 3.340 3.340 3.695 -0.355 RESID 30 (A): C 177.400 177.400 179.760 -2.360 RESID 30 (A): CA 52.800 52.800 55.337 -2.537 RESID 30 (A): CB 16.800 16.800 18.093 -1.293 RESID 30 (A): H 8.320 8.320 8.161 0.159 RESID 31 (Q): N 115.900 115.900 116.723 -0.823 RESID 31 (Q): HA 4.160 4.160 4.212 -0.052 RESID 31 (Q): C 178.100 178.100 179.468 -1.368 RESID 31 (Q): CA 56.700 56.700 58.147 -1.447 RESID 31 (Q): CB 25.200 25.200 28.792 -3.592 RESID 31 (Q): H 8.630 8.630 8.539 0.091 RESID 32 (G): N 108.500 108.500 108.895 -0.395 RESID 32 (G): C 171.700 171.700 175.593 -3.893 RESID 32 (G): CA 43.200 43.200 46.943 -3.743 RESID 32 (G): H 8.230 8.230 8.263 -0.033 RESID 33 (H): N 115.400 115.400 118.781 -3.381 RESID 33 (H): HA 4.430 4.430 4.561 -0.131 RESID 33 (H): C 170.100 170.100 174.450 -4.350 RESID 33 (H): CA 53.400 53.400 56.453 -3.053 RESID 33 (H): CB 25.500 25.500 30.232 -4.732 RESID 33 (H): H 7.030 7.030 7.903 -0.873 RESID 34 (N): N 114.000 114.000 116.958 -2.958 RESID 34 (N): HA 4.330 4.330 4.283 0.047 RESID 34 (N): C 172.000 172.000 175.002 -3.002 RESID 34 (N): CA 52.100 52.100 54.256 -2.156 RESID 34 (N): CB 34.000 34.000 36.623 -2.623 RESID 34 (N): H 7.680 7.680 7.790 -0.110 RESID 35 (L): N 115.700 115.700 119.260 -3.560 RESID 35 (L): HA 4.250 4.250 4.216 0.034 RESID 35 (L): C 174.900 174.900 177.503 -2.603 RESID 35 (L): CA 51.300 51.300 55.258 -3.958 RESID 35 (L): CB 39.200 39.200 42.360 -3.160 RESID 35 (L): H 7.970 7.970 7.657 0.313 RESID 36 (D): N 120.200 120.200 124.994 -4.794 RESID 36 (D): HA 4.430 4.430 4.589 -0.159 RESID 36 (D): C 171.100 171.100 174.869 -3.769 RESID 36 (D): CA 51.000 51.000 54.271 -3.271 RESID 36 (D): CB 36.200 36.200 39.936 -3.736 RESID 36 (D): H 8.580 8.580 8.581 -0.001 RESID 37 (M): N 123.000 123.000 120.877 2.123 RESID 37 (M): HA 4.280 4.280 4.936 -0.656 RESID 37 (M): C 171.200 171.200 174.794 -3.594 RESID 37 (M): CA 52.800 52.800 54.556 -1.756 RESID 37 (M): CB 33.000 33.000 35.417 -2.417 RESID 37 (M): H 7.690 7.690 7.694 -0.004 RESID 38 (E): N 126.800 126.800 123.828 2.972 RESID 38 (E): HA 4.290 4.290 4.269 0.021 RESID 38 (E): C 174.300 174.300 177.160 -2.860 RESID 38 (E): CA 53.200 53.200 56.441 -3.241 RESID 38 (E): CB 29.400 29.400 30.642 -1.242 RESID 38 (E): H 8.940 8.940 8.607 0.333 RESID 39 (G): N 112.500 112.500 111.374 1.126 RESID 39 (G): C 171.100 171.100 174.369 -3.269 RESID 39 (G): CA 42.400 42.400 45.222 -2.822 RESID 40 (A): N 120.600 120.600 128.625 -8.025 RESID 51 (H): C 170.700 170.700 174.211 -3.511 RESID 51 (H): CA 52.800 52.800 55.556 -2.756 RESID 51 (H): CB 27.700 27.700 29.366 -1.666 RESID 52 (V): N 119.100 119.100 118.964 0.136 RESID 52 (V): HA 4.610 4.610 5.353 -0.743 RESID 52 (V): C 170.100 170.100 174.008 -3.908 RESID 52 (V): CA 56.700 56.700 59.413 -2.713 RESID 52 (V): CB 33.800 33.800 36.040 -2.240 RESID 52 (V): H 9.400 9.400 7.990 1.410 RESID 53 (I): N 121.900 121.900 121.441 0.459 RESID 53 (I): HA 4.010 4.010 4.808 -0.798 RESID 53 (I): C 174.400 174.400 173.371 1.029 RESID 53 (I): CA 58.700 58.700 58.828 -0.128 RESID 53 (I): CB 36.300 36.300 42.129 -5.829 RESID 53 (I): H 8.690 8.690 8.636 0.054 RESID 54 (V): N 129.700 129.700 125.734 3.966 RESID 54 (V): HA 3.870 3.870 4.848 -0.978 RESID 54 (V): C 172.500 172.500 175.826 -3.326 RESID 54 (V): CA 60.900 60.900 59.954 0.946 RESID 54 (V): CB 29.600 29.600 34.825 -5.225 RESID 54 (V): H 8.320 8.320 8.906 -0.586 RESID 55 (D): N 129.000 129.000 125.196 3.804 RESID 55 (D): HA 4.590 4.590 4.599 -0.009 RESID 55 (D): C 173.700 173.700 175.176 -1.476 RESID 55 (D): CA 50.700 50.700 54.927 -4.227 RESID 55 (D): CB 40.500 40.500 40.304 0.196 RESID 55 (D): H 8.150 8.150 8.148 0.002 RESID 56 (P): HA 4.170 4.170 4.421 -0.251 RESID 56 (P): C 174.900 174.900 176.586 -1.686 RESID 56 (P): CA 63.000 63.000 64.575 -1.575 RESID 56 (P): CB 29.400 29.400 31.902 -2.502 RESID 57 (D): N 117.200 117.200 117.179 0.021 RESID 57 (D): HA 4.370 4.370 4.482 -0.112 RESID 57 (D): C 174.100 174.100 176.917 -2.817 RESID 57 (D): CA 53.700 53.700 55.334 -1.634 RESID 57 (D): CB 36.800 36.800 41.664 -4.864 RESID 57 (D): H 9.110 9.110 8.518 0.592 RESID 58 (Y): N 115.700 115.700 118.158 -2.458 RESID 58 (Y): HA 4.360 4.360 4.305 0.055 RESID 58 (Y): C 173.200 173.200 177.979 -4.779 RESID 58 (Y): CA 56.700 56.700 60.114 -3.414 RESID 58 (Y): CB 38.900 38.900 38.734 0.166 RESID 58 (Y): H 8.200 8.200 8.648 -0.448 RESID 59 (Y): N 119.800 119.800 121.447 -1.647 RESID 59 (Y): HA 3.780 3.780 4.071 -0.291 RESID 59 (Y): CA 60.100 60.100 61.443 -1.343 RESID 59 (Y): CB 36.400 36.400 38.291 -1.891 RESID 59 (Y): H 7.420 7.420 7.962 -0.542 RESID 60 (D): N 115.300 115.300 117.265 -1.965 RESID 60 (D): HA 4.360 4.360 4.506 -0.146 RESID 60 (D): C 173.100 173.100 176.270 -3.170 RESID 60 (D): CA 53.400 53.400 55.866 -2.466 RESID 60 (D): CB 37.500 37.500 40.427 -2.927 RESID 60 (D): H 8.450 8.450 8.669 -0.219 RESID 61 (A): N 120.100 120.100 120.178 -0.078 RESID 61 (A): HA 4.180 4.180 4.500 -0.320 RESID 61 (A): C 175.000 175.000 177.791 -2.791 RESID 61 (A): CA 49.300 49.300 51.541 -2.241 RESID 61 (A): CB 16.200 16.200 20.316 -4.116 RESID 61 (A): H 7.310 7.310 7.381 -0.071 RESID 62 (L): N 118.000 118.000 122.573 -4.573 RESID 62 (L): HA 4.290 4.290 4.302 -0.012 RESID 62 (L): C 171.800 171.800 175.586 -3.786 RESID 62 (L): CA 50.100 50.100 53.781 -3.681 RESID 62 (L): CB 38.700 38.700 41.497 -2.797 RESID 62 (L): H 6.780 6.780 7.439 -0.659 RESID 63 (P): HA 4.320 4.320 4.537 -0.217 RESID 63 (P): C 173.500 173.500 176.387 -2.887 RESID 63 (P): CA 59.700 59.700 62.301 -2.601 RESID 63 (P): CB 28.500 28.500 32.372 -3.872 RESID 64 (E): N 124.200 124.200 120.405 3.795 RESID 64 (E): HA 4.180 4.180 4.602 -0.422 RESID 64 (E): C 172.300 172.300 175.387 -3.087 RESID 64 (E): CA 52.500 52.500 54.859 -2.359 RESID 64 (E): CB 25.800 25.800 29.434 -3.634 RESID 64 (E): H 8.550 8.550 8.496 0.054 RESID 65 (P): HA 4.200 4.200 4.517 -0.317 RESID 65 (P): C 174.600 174.600 176.344 -1.744 RESID 65 (P): CA 60.600 60.600 62.422 -1.821 RESID 65 (P): CB 28.500 28.500 32.856 -4.356 RESID 66 (E): N 123.000 123.000 119.527 3.473 RESID 66 (E): HA 4.330 4.330 4.109 0.221 RESID 66 (E): C 174.200 174.200 177.349 -3.149 RESID 66 (E): CA 52.500 52.500 56.663 -4.163 RESID 66 (E): CB 27.300 27.300 30.465 -3.165 RESID 66 (E): H 8.950 8.950 8.802 0.148 RESID 67 (D): N 120.500 120.500 121.006 -0.506 RESID 67 (D): HA 4.240 4.240 4.550 -0.310 RESID 67 (D): C 174.900 174.900 176.936 -2.036 RESID 67 (D): CA 55.400 55.400 56.389 -0.989 RESID 67 (D): CB 37.500 37.500 40.764 -3.264 RESID 67 (D): H 8.710 8.710 8.574 0.136 RESID 68 (D): N 116.700 116.700 116.862 -0.162 RESID 68 (D): HA 4.240 4.240 4.490 -0.250 RESID 68 (D): C 175.500 175.500 177.602 -2.102 RESID 68 (D): CA 54.300 54.300 56.088 -1.788 RESID 68 (D): CB 36.500 36.500 41.014 -4.514 RESID 68 (D): H 8.430 8.430 8.384 0.046 RESID 69 (E): N 122.700 122.700 119.479 3.221 RESID 69 (E): HA 4.150 4.150 4.105 0.045 RESID 69 (E): C 175.200 175.200 178.375 -3.175 RESID 69 (E): CA 56.200 56.200 58.749 -2.549 RESID 69 (E): CB 26.000 26.000 30.205 -4.205 RESID 69 (E): H 7.390 7.390 7.736 -0.346 RESID 70 (N): N 118.600 118.600 117.721 0.879 RESID 70 (N): HA 4.360 4.360 4.431 -0.071 RESID 70 (N): C 175.200 175.200 177.135 -1.935 RESID 70 (N): CA 53.700 53.700 55.681 -1.981 RESID 70 (N): CB 34.800 34.800 37.884 -3.084 RESID 70 (N): H 8.010 8.010 8.619 -0.609 RESID 71 (D): N 119.300 119.300 119.685 -0.385 RESID 71 (D): HA 4.250 4.250 4.645 -0.395 RESID 71 (D): C 176.000 176.000 177.486 -1.486 RESID 71 (D): CA 54.600 54.600 56.607 -2.007 RESID 71 (D): CB 37.200 37.200 41.151 -3.950 RESID 71 (D): H 8.250 8.250 8.314 -0.064 RESID 72 (M): N 117.400 117.400 118.324 -0.924 RESID 72 (M): HA 4.370 4.370 4.174 0.196 RESID 72 (M): C 177.800 177.800 178.735 -0.935 RESID 72 (M): CA 53.700 53.700 57.624 -3.924 RESID 72 (M): CB 32.400 32.400 31.854 0.546 RESID 72 (M): H 7.240 7.240 7.625 -0.385 RESID 73 (L): N 122.600 122.600 120.215 2.385 RESID 73 (L): HA 3.760 3.760 3.987 -0.227 RESID 73 (L): C 175.700 175.700 179.245 -3.545 RESID 73 (L): CA 54.900 54.900 57.765 -2.865 RESID 73 (L): CB 38.100 38.100 41.330 -3.230 RESID 73 (L): H 8.680 8.680 7.521 1.159 RESID 74 (D): N 115.500 115.500 118.230 -2.730 RESID 74 (D): HA 4.340 4.340 4.366 -0.026 RESID 74 (D): C 174.700 174.700 177.931 -3.231 RESID 74 (D): CA 54.300 54.300 56.607 -2.307 RESID 74 (D): CB 38.200 38.200 40.510 -2.310 RESID 74 (D): H 7.490 7.490 7.840 -0.350 RESID 75 (L): N 116.300 116.300 117.443 -1.143 RESID 75 (L): HA 4.300 4.300 4.176 0.124 RESID 75 (L): C 174.500 174.500 177.014 -2.514 RESID 75 (L): CA 51.300 51.300 55.967 -4.667 RESID 75 (L): CB 39.600 39.600 41.874 -2.275 RESID 75 (L): H 6.980 6.980 7.351 -0.371 RESID 76 (A): N 123.900 123.900 119.513 4.387 RESID 76 (A): HA 4.100 4.100 4.348 -0.248 RESID 76 (A): C 174.500 174.500 176.619 -2.119 RESID 76 (A): CA 49.500 49.500 51.209 -1.709 RESID 76 (A): CB 15.400 15.400 20.802 -5.402 RESID 76 (A): H 7.690 7.690 7.631 0.059 RESID 77 (Y): N 122.100 122.100 121.926 0.174 RESID 77 (Y): HA 4.430 4.430 4.438 -0.008 RESID 77 (Y): C 174.400 174.400 177.210 -2.810 RESID 77 (Y): CA 54.900 54.900 59.193 -4.293 RESID 77 (Y): CB 35.700 35.700 39.916 -4.216 RESID 77 (Y): H 8.040 8.040 7.818 0.222 RESID 78 (G): N 114.000 114.000 113.947 0.053 RESID 78 (G): C 171.700 171.700 173.871 -2.171 RESID 78 (G): CA 43.800 43.800 44.817 -1.017 RESID 78 (G): H 8.460 8.460 7.895 0.565 RESID 79 (L): N 119.000 119.000 120.376 -1.376 RESID 79 (L): HA 3.790 3.790 4.323 -0.533 RESID 79 (L): C 173.900 173.900 177.023 -3.123 RESID 79 (L): CA 54.000 54.000 54.756 -0.756 RESID 79 (L): CB 39.900 39.900 42.793 -2.893 RESID 79 (L): H 7.110 7.110 7.717 -0.607 RESID 80 (T): N 118.200 118.200 115.090 3.110 RESID 80 (T): HA 4.860 4.860 4.415 0.445 RESID 80 (T): C 173.300 173.300 175.836 -2.536 RESID 80 (T): CA 57.600 57.600 60.894 -3.293 RESID 80 (T): CB 71.000 71.000 70.059 0.941 RESID 80 (T): H 9.220 9.220 8.009 1.211 RESID 81 (E): N 118.000 118.000 120.351 -2.351 RESID 81 (E): HA 4.110 4.110 3.994 0.116 RESID 81 (E): C 173.900 173.900 175.946 -2.046 RESID 81 (E): CA 55.400 55.400 58.891 -3.491 RESID 81 (E): CB 26.700 26.700 29.544 -2.844 RESID 81 (E): H 9.040 9.040 8.900 0.140 RESID 82 (T): N 106.500 106.500 104.750 1.750 RESID 82 (T): HA 3.950 3.950 2.754 1.196 RESID 82 (T): C 171.700 171.700 173.291 -1.591 RESID 82 (T): CA 56.800 56.800 59.871 -3.071 RESID 82 (T): CB 63.800 63.800 68.186 -4.386 RESID 82 (T): H 7.670 7.670 7.393 0.277 RESID 83 (S): N 121.400 121.400 118.220 3.180 RESID 83 (S): HA 5.080 5.080 4.320 0.760 RESID 83 (S): C 170.900 170.900 174.372 -3.472 RESID 83 (S): CA 59.000 59.000 59.912 -0.912 RESID 83 (S): CB 61.700 61.700 63.714 -2.014 RESID 83 (S): H 6.940 6.940 7.792 -0.852 RESID 84 (R): N 119.000 119.000 126.556 -7.556 RESID 84 (R): HA 4.870 4.870 4.764 0.106 RESID 84 (R): C 172.400 172.400 173.822 -1.422 RESID 84 (R): CA 49.300 49.300 53.980 -4.681 RESID 84 (R): CB 32.400 32.400 34.623 -2.223 RESID 84 (R): H 9.300 9.300 8.177 1.123 RESID 85 (L): N 120.600 120.600 115.345 5.255 RESID 85 (L): HA 3.780 3.780 5.092 -1.312 RESID 85 (L): CA 53.700 53.700 52.816 0.884 RESID 85 (L): CB 40.000 40.000 45.091 -5.091 RESID 85 (L): H 9.430 9.430 8.551 0.879 RESID 88 (Q): HA 4.430 4.430 4.407 0.023 RESID 88 (Q): C 172.500 172.500 175.930 -3.430 RESID 88 (Q): CA 51.000 51.000 55.878 -4.878 RESID 88 (Q): CB 27.000 27.000 29.295 -2.295 RESID 89 (I): N 118.700 118.700 124.289 -5.589 RESID 89 (I): HA 4.200 4.200 4.202 -0.002 RESID 89 (I): C 171.000 171.000 173.943 -2.943 RESID 89 (I): CA 57.000 57.000 61.043 -4.043 RESID 89 (I): CB 36.300 36.300 38.759 -2.459 RESID 89 (I): H 6.960 6.960 8.078 -1.118 RESID 90 (K): N 124.100 124.100 125.830 -1.730 RESID 90 (K): HA 4.450 4.450 4.795 -0.345 RESID 90 (K): C 173.500 173.500 175.276 -1.776 RESID 90 (K): CA 51.500 51.500 53.939 -2.439 RESID 90 (K): CB 31.900 31.900 34.555 -2.655 RESID 90 (K): H 8.320 8.320 8.072 0.248 RESID 91 (M): N 118.300 118.300 119.474 -1.174 RESID 91 (M): HA 4.330 4.330 4.631 -0.301 RESID 91 (M): C 174.300 174.300 176.343 -2.043 RESID 91 (M): CA 51.800 51.800 54.770 -2.970 RESID 91 (M): CB 27.200 27.200 32.170 -4.970 RESID 91 (M): H 8.620 8.620 8.630 -0.010 RESID 92 (S): N 116.600 116.600 116.281 0.319 RESID 92 (S): HA 4.610 4.610 4.731 -0.121 RESID 92 (S): C 171.300 171.300 174.034 -2.734 RESID 92 (S): CA 54.000 54.000 56.054 -2.054 RESID 92 (S): CB 63.700 63.700 66.166 -2.466 RESID 92 (S): H 6.980 6.980 8.278 -1.298 RESID 93 (K): N 121.700 121.700 119.559 2.141 RESID 93 (K): HA 3.970 3.970 4.227 -0.257 RESID 93 (K): C 175.200 175.200 178.392 -3.192 RESID 93 (K): CA 56.700 56.700 58.478 -1.778 RESID 93 (K): CB 29.100 29.100 32.416 -3.316 RESID 93 (K): H 9.270 9.270 8.753 0.517 RESID 94 (D): N 116.600 116.600 119.992 -3.392 RESID 94 (D): HA 4.360 4.360 4.500 -0.140 RESID 94 (D): C 174.300 174.300 177.371 -3.071 RESID 94 (D): CA 53.700 53.700 56.525 -2.825 RESID 94 (D): CB 37.900 37.900 41.368 -3.468 RESID 94 (D): H 8.040 8.040 7.743 0.297 RESID 95 (I): N 108.900 108.900 112.905 -4.005 RESID 95 (I): HA 4.660 4.660 4.116 0.544 RESID 95 (I): C 170.600 170.600 174.826 -4.226 RESID 95 (I): CA 57.300 57.300 60.168 -2.868 RESID 95 (I): CB 35.200 35.200 37.260 -2.060 RESID 95 (I): H 7.280 7.280 7.385 -0.105 RESID 96 (D): N 119.700 119.700 122.787 -3.087 RESID 96 (D): HA 4.180 4.180 4.412 -0.232 RESID 96 (D): C 174.900 174.900 176.553 -1.653 RESID 96 (D): CA 53.700 53.700 54.449 -0.749 RESID 96 (D): CB 39.000 39.000 39.531 -0.531 RESID 96 (D): H 6.960 6.960 7.651 -0.691 RESID 97 (G): N 118.500 118.500 113.888 4.612 RESID 97 (G): C 170.500 170.500 174.635 -4.135 RESID 97 (G): CA 42.300 42.300 44.282 -1.982 RESID 97 (G): H 9.260 9.260 8.137 1.123 RESID 98 (I): N 121.300 121.300 121.987 -0.687 RESID 98 (I): HA 4.600 4.600 3.247 1.353 RESID 98 (I): CA 58.600 58.600 62.417 -3.817 RESID 98 (I): CB 34.700 34.700 38.265 -3.565 RESID 98 (I): H 7.660 7.660 7.897 -0.237 RESID 99 (R): HA 5.350 5.350 5.211 0.139 RESID 99 (R): C 172.200 172.200 175.116 -2.916 RESID 99 (R): CA 50.100 50.100 54.247 -4.147 RESID 99 (R): CB 30.500 30.500 33.460 -2.960 RESID 100 (V): N 115.100 115.100 116.369 -1.269 RESID 100 (V): HA 4.820 4.820 5.098 -0.278 RESID 100 (V): C 169.600 169.600 173.497 -3.897 RESID 100 (V): CA 55.200 55.200 59.268 -4.068 RESID 100 (V): CB 32.100 32.100 36.258 -4.158 RESID 100 (V): H 8.440 8.440 8.845 -0.405 RESID 101 (A): N 123.500 123.500 122.690 0.810 RESID 101 (A): HA 5.310 5.310 4.857 0.453 RESID 101 (A): C 174.400 174.400 175.101 -0.701 RESID 101 (A): CA 47.000 47.000 49.941 -2.941 RESID 101 (A): CB 18.800 18.800 21.876 -3.076 RESID 101 (A): H 9.070 9.070 8.992 0.077 RESID 102 (L): N 120.600 120.600 123.809 -3.209 RESID 102 (L): HA 4.570 4.570 5.341 -0.771 RESID 102 (L): C 171.900 171.900 174.426 -2.526 RESID 102 (L): CA 53.000 53.000 51.382 1.618 RESID 102 (L): CB 37.900 37.900 43.784 -5.884 RESID 102 (L): H 8.230 8.230 8.306 -0.076 RESID 103 (P): HA 4.290 4.290 4.468 -0.178 RESID 103 (P): C 173.400 173.400 176.284 -2.884 RESID 103 (P): CA 59.600 59.600 62.253 -2.653 RESID 103 (P): CB 29.200 29.200 32.362 -3.162 RESID 104 (Q): N 122.000 122.000 120.296 1.704 RESID 105 (M): C 172.800 172.800 174.823 -2.023 RESID 105 (M): CA 52.200 52.200 54.852 -2.652 RESID 105 (M): CB 31.300 31.300 35.125 -3.825 RESID 106 (T): N 114.500 114.500 120.438 -5.938 RESID 106 (T): HA 4.370 4.370 4.542 -0.172 RESID 106 (T): C 170.700 170.700 173.791 -3.091 RESID 106 (T): CA 58.500 58.500 62.478 -3.978 RESID 106 (T): CB 67.900 67.900 69.703 -1.803 RESID 106 (T): H 8.220 8.220 8.318 -0.098 RESID 107 (R): N 122.800 122.800 124.237 -1.437 RESID 107 (R): HA 4.240 4.240 4.620 -0.380 RESID 107 (R): C 172.400 172.400 174.740 -2.340 RESID 107 (R): CA 53.000 53.000 55.908 -2.908 RESID 107 (R): CB 27.100 27.100 32.451 -5.351 RESID 107 (R): H 8.220 8.220 8.637 -0.417 RESID 108 (N): N 121.900 121.900 122.382 -0.482 RESID 108 (N): HA 4.420 4.420 4.960 -0.540 RESID 108 (N): C 174.200 174.200 174.322 -0.122 RESID 108 (N): CA 51.800 51.800 52.374 -0.574 RESID 108 (N): CB 36.400 36.400 40.077 -3.676 RESID 108 (N): H 8.320 8.320 8.506 -0.186 RESID 109 (V): N 121.200 121.200 118.944 2.256 RESID 109 (V): C 173.000 173.000 175.563 -2.563 RESID 109 (V): CA 60.400 60.400 63.099 -2.699 RESID 109 (V): CB 30.400 30.400 31.300 -0.900 RESID 109 (V): H 8.450 8.450 8.313 0.137 RESID 110 (N): N 121.200 121.200 125.756 -4.556 RESID 110 (N): C 172.100 172.100 175.033 -2.933 RESID 110 (N): CA 50.400 50.400 54.102 -3.702 RESID 110 (N): CB 36.200 36.200 39.493 -3.293 RESID 111 (N): N 119.500 119.500 116.808 2.692 RESID 111 (N): C 172.200 172.200 173.914 -1.714 RESID 111 (N): CA 50.700 50.700 53.961 -3.261 RESID 111 (N): CB 36.200 36.200 38.139 -1.939 RESID 112 (N): N 118.800 118.800 118.693 0.107 RESID 112 (N): HA 4.580 4.580 4.614 -0.034 RESID 112 (N): C 172.000 172.000 173.699 -1.699 RESID 112 (N): CA 50.600 50.600 52.952 -2.352 RESID 112 (N): CB 36.300 36.300 38.828 -2.528 RESID 113 (D): N 120.000 120.000 119.980 0.020 RESID 113 (D): HA 4.440 4.440 4.641 -0.202 RESID 113 (D): C 173.000 173.000 175.467 -2.467 RESID 113 (D): CA 51.600 51.600 54.198 -2.598 RESID 113 (D): CB 38.100 38.100 41.575 -3.475 RESID 113 (D): H 8.060 8.060 8.052 0.008 RESID 114 (F): N 120.000 120.000 119.844 0.156 RESID 114 (F): HA 4.610 4.610 4.895 -0.285 RESID 114 (F): C 172.300 172.300 176.345 -4.045 RESID 114 (F): CA 54.900 54.900 57.575 -2.675 RESID 114 (F): CB 36.500 36.500 40.513 -4.013 RESID 114 (F): H 8.000 8.000 8.727 -0.727 N HA C CA CB H RESID 3 (E): 3.454 -0.173 -2.316 -1.139 -5.413 0.802 RESID 4 (L): 4.111 -0.548 -3.079 -2.737 -3.026 0.461 RESID 5 (K): 0.825 0.142 -2.254 -2.341 -3.585 0.348 RESID 6 (I): -3.970 -0.505 -3.560 -3.809 -3.407 -0.654 RESID 7 (T): -2.149 0.060 -3.513 -2.461 -1.485 0.199 RESID 8 (F): 0.039 -0.330 -2.774 -1.651 -1.355 -0.091 RESID 9 (I): 0.387 -0.234 -2.568 -2.753 -3.913 0.447 RESID 10 (L): 0.147 -0.284 -1.932 -2.058 -5.199 0.077 RESID 11 (K): -2.117 -0.181 -2.975 -1.164 -3.139 -0.351 RESID 12 (D): -1.857 -0.092 -2.689 -2.813 -2.449 -0.251 RESID 13 (G): 1.076 ----- -3.313 -2.852 ----- 0.224 RESID 14 (S): 1.106 -0.189 -4.657 -2.580 -2.932 -0.326 RESID 15 (Q): -4.277 0.641 -2.496 -3.353 -1.793 -0.161 RESID 16 (K): -3.817 -0.252 -3.289 -2.891 -0.966 0.004 RESID 17 (T): 1.020 0.267 -2.961 -1.935 -2.080 -0.346 RESID 18 (Y): -1.532 0.072 -0.836 -1.695 -2.879 -0.134 RESID 19 (E): ----- ----- -1.164 -3.185 -2.612 ----- RESID 20 (V): 2.199 0.144 -2.820 -2.746 -1.881 1.112 RESID 21 (C): -1.918 -0.068 -2.943 -1.728 -3.008 0.134 RESID 22 (E): -0.575 -0.716 -2.484 -3.028 -2.807 -0.100 RESID 23 (G): 0.142 ----- -3.484 -2.902 ----- -0.247 RESID 24 (E): -1.885 -0.032 -1.558 -2.395 -2.410 -0.591 RESID 25 (T): -1.391 0.871 -1.930 -3.462 -2.527 0.755 RESID 26 (I): -3.696 -0.318 -2.801 -0.909 -4.631 -0.957 RESID 27 (L): -2.839 -0.299 -4.534 -2.800 -1.522 -1.540 RESID 28 (D): 0.112 -0.218 -1.221 -2.940 -3.984 -0.251 RESID 29 (I): 1.163 -0.203 -2.064 -2.821 -1.530 -0.177 RESID 30 (A): -0.186 -0.355 -2.360 -2.537 -1.293 0.159 RESID 31 (Q): -0.823 -0.052 -1.368 -1.447 -3.592 0.091 RESID 32 (G): -0.395 ----- -3.893 -3.743 ----- -0.033 RESID 33 (H): -3.381 -0.131 -4.350 -3.053 -4.732 -0.873 RESID 34 (N): -2.958 0.047 -3.002 -2.156 -2.623 -0.110 RESID 35 (L): -3.560 0.034 -2.603 -3.958 -3.160 0.313 RESID 36 (D): -4.794 -0.159 -3.769 -3.271 -3.736 -0.001 RESID 37 (M): 2.123 -0.656 -3.594 -1.756 -2.417 -0.004 RESID 38 (E): 2.972 0.021 -2.860 -3.241 -1.242 0.333 RESID 39 (G): 1.126 ----- -3.269 -2.822 ----- ----- RESID 40 (A): -8.025 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -3.511 -2.756 -1.666 ----- RESID 52 (V): 0.136 -0.743 -3.908 -2.713 -2.240 1.410 RESID 53 (I): 0.459 -0.798 1.029 -0.128 -5.829 0.054 RESID 54 (V): 3.966 -0.978 -3.326 0.946 -5.225 -0.586 RESID 55 (D): 3.804 -0.009 -1.476 -4.227 0.196 0.002 RESID 56 (P): ----- -0.251 -1.686 -1.575 -2.502 ----- RESID 57 (D): 0.021 -0.112 -2.817 -1.634 -4.864 0.592 RESID 58 (Y): -2.458 0.055 -4.779 -3.414 0.166 -0.448 RESID 59 (Y): -1.647 -0.291 ----- -1.343 -1.891 -0.542 RESID 60 (D): -1.965 -0.146 -3.170 -2.466 -2.927 -0.219 RESID 61 (A): -0.078 -0.320 -2.791 -2.241 -4.116 -0.071 RESID 62 (L): -4.573 -0.012 -3.786 -3.681 -2.797 -0.659 RESID 63 (P): ----- -0.217 -2.887 -2.601 -3.872 ----- RESID 64 (E): 3.795 -0.422 -3.087 -2.359 -3.634 0.054 RESID 65 (P): ----- -0.317 -1.744 -1.821 -4.356 ----- RESID 66 (E): 3.473 0.221 -3.149 -4.163 -3.165 0.148 RESID 67 (D): -0.506 -0.310 -2.036 -0.989 -3.264 0.136 RESID 68 (D): -0.162 -0.250 -2.102 -1.788 -4.514 0.046 RESID 69 (E): 3.221 0.045 -3.175 -2.549 -4.205 -0.346 RESID 70 (N): 0.879 -0.071 -1.935 -1.981 -3.084 -0.609 RESID 71 (D): -0.385 -0.395 -1.486 -2.007 -3.950 -0.064 RESID 72 (M): -0.924 0.196 -0.935 -3.924 0.546 -0.385 RESID 73 (L): 2.385 -0.227 -3.545 -2.865 -3.230 1.159 RESID 74 (D): -2.730 -0.026 -3.231 -2.307 -2.310 -0.350 RESID 75 (L): -1.143 0.124 -2.514 -4.667 -2.275 -0.371 RESID 76 (A): 4.387 -0.248 -2.119 -1.709 -5.402 0.059 RESID 77 (Y): 0.174 -0.008 -2.810 -4.293 -4.216 0.222 RESID 78 (G): 0.053 ----- -2.171 -1.017 ----- 0.565 RESID 79 (L): -1.376 -0.533 -3.123 -0.756 -2.893 -0.607 RESID 80 (T): 3.110 0.445 -2.536 -3.293 0.941 1.211 RESID 81 (E): -2.351 0.116 -2.046 -3.491 -2.844 0.140 RESID 82 (T): 1.750 1.196 -1.591 -3.071 -4.386 0.277 RESID 83 (S): 3.180 0.760 -3.472 -0.912 -2.014 -0.852 RESID 84 (R): -7.556 0.106 -1.422 -4.681 -2.223 1.123 RESID 85 (L): 5.255 -1.312 ----- 0.884 -5.091 0.879 RESID 88 (Q): ----- 0.023 -3.430 -4.878 -2.295 ----- RESID 89 (I): -5.589 -0.002 -2.943 -4.043 -2.459 -1.118 RESID 90 (K): -1.730 -0.345 -1.776 -2.439 -2.655 0.248 RESID 91 (M): -1.174 -0.301 -2.043 -2.970 -4.970 -0.010 RESID 92 (S): 0.319 -0.121 -2.734 -2.054 -2.466 -1.298 RESID 93 (K): 2.141 -0.257 -3.192 -1.778 -3.316 0.517 RESID 94 (D): -3.392 -0.140 -3.071 -2.825 -3.468 0.297 RESID 95 (I): -4.005 0.544 -4.226 -2.868 -2.060 -0.105 RESID 96 (D): -3.087 -0.232 -1.653 -0.749 -0.531 -0.691 RESID 97 (G): 4.612 ----- -4.135 -1.982 ----- 1.123 RESID 98 (I): -0.687 1.353 ----- -3.817 -3.565 -0.237 RESID 99 (R): ----- 0.139 -2.916 -4.147 -2.960 ----- RESID 100 (V): -1.269 -0.278 -3.897 -4.068 -4.158 -0.405 RESID 101 (A): 0.810 0.453 -0.701 -2.941 -3.076 0.077 RESID 102 (L): -3.209 -0.771 -2.526 1.618 -5.884 -0.076 RESID 103 (P): ----- -0.178 -2.884 -2.653 -3.162 ----- RESID 104 (Q): 1.704 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -2.023 -2.652 -3.825 ----- RESID 106 (T): -5.938 -0.172 -3.091 -3.978 -1.803 -0.098 RESID 107 (R): -1.437 -0.380 -2.340 -2.908 -5.351 -0.417 RESID 108 (N): -0.482 -0.540 -0.122 -0.574 -3.676 -0.186 RESID 109 (V): 2.256 ----- -2.563 -2.699 -0.900 0.137 RESID 110 (N): -4.556 ----- -2.933 -3.702 -3.293 ----- RESID 111 (N): 2.692 ----- -1.714 -3.261 -1.939 ----- RESID 112 (N): 0.107 -0.034 -1.699 -2.352 -2.528 ----- RESID 113 (D): 0.020 -0.202 -2.467 -2.598 -3.475 0.008 RESID 114 (F): 0.156 -0.285 -4.045 -2.675 -4.013 -0.727 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 91 Average Difference: 0.480 +/- 2.760 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 95 Average Difference: 0.095 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 2.828 ppm Count: 96 Average Difference: 2.652 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 2.779 ppm Count: 99 Average Difference: 2.522 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 3.288 ppm Count: 93 Average Difference: 2.987 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 85 Average Difference: 0.032 +/- 0.555 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.510 -0.270 RESID 2 (E): C 173.400 173.400 176.300 -2.900 RESID 2 (E): CA 53.600 53.600 56.496 -2.896 RESID 2 (E): CB 27.000 27.000 29.847 -2.847 RESID 3 (E): N 121.100 121.100 119.782 1.318 RESID 3 (E): HA 4.380 4.380 4.303 0.077 RESID 3 (E): C 173.000 173.000 177.010 -4.010 RESID 3 (E): CA 54.400 54.400 57.796 -3.396 RESID 3 (E): CB 27.100 27.100 30.484 -3.384 RESID 3 (E): H 8.510 8.510 8.453 0.057 RESID 4 (L): N 122.500 122.500 118.069 4.431 RESID 4 (L): HA 4.550 4.550 4.757 -0.207 RESID 4 (L): C 173.000 173.000 175.002 -2.002 RESID 4 (L): CA 50.500 50.500 53.307 -2.807 RESID 4 (L): CB 41.700 41.700 45.659 -3.959 RESID 4 (L): H 8.470 8.470 7.877 0.593 RESID 5 (K): N 119.200 119.200 119.545 -0.345 RESID 5 (K): HA 5.420 5.420 5.091 0.329 RESID 5 (K): C 172.300 172.300 174.525 -2.225 RESID 5 (K): CA 52.300 52.300 54.864 -2.564 RESID 5 (K): CB 33.000 33.000 36.371 -3.372 RESID 5 (K): H 8.580 8.580 8.180 0.400 RESID 6 (I): N 116.900 116.900 121.368 -4.468 RESID 6 (I): HA 4.110 4.110 4.564 -0.454 RESID 6 (I): C 169.800 169.800 173.160 -3.360 RESID 6 (I): CA 55.500 55.500 59.441 -3.941 RESID 6 (I): CB 38.000 38.000 41.315 -3.315 RESID 6 (I): H 8.180 8.180 8.606 -0.426 RESID 7 (T): N 122.800 122.800 124.749 -1.949 RESID 7 (T): HA 5.220 5.220 5.051 0.169 RESID 7 (T): C 169.900 169.900 173.361 -3.461 RESID 7 (T): CA 58.400 58.400 60.840 -2.440 RESID 7 (T): CB 68.700 68.700 70.153 -1.453 RESID 7 (T): H 8.580 8.580 8.503 0.077 RESID 8 (F): N 124.100 124.100 123.843 0.257 RESID 8 (F): HA 5.150 5.150 5.534 -0.384 RESID 8 (F): C 172.300 172.300 175.134 -2.834 RESID 8 (F): CA 53.600 53.600 55.179 -1.579 RESID 8 (F): CB 40.100 40.100 41.742 -1.642 RESID 8 (F): H 9.300 9.300 9.398 -0.098 RESID 9 (I): N 122.600 122.600 122.632 -0.032 RESID 9 (I): HA 4.580 4.580 4.527 0.053 RESID 9 (I): C 173.600 173.600 176.171 -2.571 RESID 9 (I): CA 58.200 58.200 61.020 -2.820 RESID 9 (I): CB 34.500 34.500 37.821 -3.321 RESID 9 (I): H 9.150 9.150 8.689 0.461 RESID 10 (L): N 126.500 126.500 127.762 -1.262 RESID 10 (L): HA 4.320 4.320 4.315 0.005 RESID 10 (L): C 176.500 176.500 178.696 -2.196 RESID 10 (L): CA 52.200 52.200 55.126 -2.926 RESID 10 (L): CB 37.500 37.500 42.253 -4.753 RESID 10 (L): H 9.040 9.040 8.896 0.144 RESID 11 (K): N 118.700 118.700 119.960 -1.260 RESID 11 (K): HA 3.960 3.960 4.009 -0.049 RESID 11 (K): C 174.100 174.100 177.133 -3.033 RESID 11 (K): CA 57.400 57.400 58.412 -1.012 RESID 11 (K): CB 28.900 28.900 31.990 -3.090 RESID 11 (K): H 8.610 8.610 8.808 -0.198 RESID 12 (D): N 114.400 114.400 117.737 -3.337 RESID 12 (D): HA 4.520 4.520 4.564 -0.044 RESID 12 (D): C 174.500 174.500 176.917 -2.417 RESID 12 (D): CA 50.400 50.400 54.214 -3.814 RESID 12 (D): CB 37.200 37.200 41.493 -4.293 RESID 12 (D): H 7.660 7.660 7.887 -0.227 RESID 13 (G): N 109.100 109.100 106.157 2.943 RESID 13 (G): C 171.600 171.600 174.123 -2.523 RESID 13 (G): CA 42.400 42.400 45.288 -2.888 RESID 13 (G): H 8.130 8.130 8.117 0.013 RESID 14 (S): N 117.900 117.900 115.746 2.154 RESID 14 (S): HA 4.280 4.280 4.419 -0.139 RESID 14 (S): C 169.000 169.000 173.800 -4.800 RESID 14 (S): CA 56.500 56.500 58.225 -1.725 RESID 14 (S): CB 61.000 61.000 64.067 -3.067 RESID 14 (S): H 8.110 8.110 7.930 0.180 RESID 15 (Q): N 116.200 116.200 120.870 -4.670 RESID 15 (Q): HA 5.660 5.660 5.061 0.599 RESID 15 (Q): C 173.500 173.500 176.032 -2.532 RESID 15 (Q): CA 51.700 51.700 55.266 -3.566 RESID 15 (Q): CB 29.000 29.000 30.866 -1.866 RESID 15 (Q): H 8.310 8.310 8.562 -0.252 RESID 16 (K): N 122.700 122.700 125.525 -2.825 RESID 16 (K): HA 4.330 4.330 4.750 -0.420 RESID 16 (K): C 171.300 171.300 174.854 -3.554 RESID 16 (K): CA 51.900 51.900 54.838 -2.938 RESID 16 (K): CB 34.000 34.000 35.552 -1.552 RESID 16 (K): H 8.780 8.780 8.962 -0.182 RESID 17 (T): N 120.100 120.100 120.257 -0.157 RESID 17 (T): HA 5.220 5.220 4.967 0.253 RESID 17 (T): C 170.500 170.500 173.876 -3.376 RESID 17 (T): CA 58.700 58.700 61.079 -2.379 RESID 17 (T): CB 67.900 67.900 69.444 -1.544 RESID 17 (T): H 8.170 8.170 8.606 -0.436 RESID 18 (Y): N 125.400 125.400 128.087 -2.687 RESID 18 (Y): HA 4.840 4.840 4.791 0.049 RESID 18 (Y): C 173.600 173.600 174.863 -1.263 RESID 18 (Y): CA 53.300 53.300 55.514 -2.215 RESID 18 (Y): CB 39.100 39.100 41.866 -2.766 RESID 18 (Y): H 9.010 9.010 9.273 -0.263 RESID 19 (E): C 174.200 174.200 175.676 -1.476 RESID 19 (E): CA 52.900 52.900 55.286 -2.386 RESID 19 (E): CB 27.300 27.300 31.360 -4.061 RESID 20 (V): N 118.900 118.900 117.528 1.372 RESID 20 (V): HA 4.840 4.840 4.751 0.089 RESID 20 (V): C 171.200 171.200 173.660 -2.460 RESID 20 (V): CA 56.600 56.600 59.099 -2.499 RESID 20 (V): CB 32.700 32.700 35.007 -2.307 RESID 20 (V): H 9.170 9.170 8.539 0.631 RESID 21 (C): N 117.300 117.300 118.041 -0.741 RESID 21 (C): HA 4.760 4.760 4.844 -0.084 RESID 21 (C): C 171.400 171.400 173.989 -2.589 RESID 21 (C): CA 54.900 54.900 56.303 -1.403 RESID 21 (C): CB 27.200 27.200 30.900 -3.700 RESID 21 (C): H 8.690 8.690 9.352 -0.662 RESID 22 (E): N 120.700 120.700 120.724 -0.024 RESID 22 (E): HA 3.410 3.410 4.125 -0.715 RESID 22 (E): C 174.300 174.300 176.899 -2.599 RESID 22 (E): CA 55.100 55.100 58.267 -3.167 RESID 22 (E): CB 26.800 26.800 29.516 -2.716 RESID 22 (E): H 8.530 8.530 8.673 -0.143 RESID 23 (G): N 112.300 112.300 115.871 -3.571 RESID 23 (G): C 171.000 171.000 174.344 -3.344 RESID 23 (G): CA 42.400 42.400 44.714 -2.314 RESID 23 (G): H 8.750 8.750 8.912 -0.162 RESID 24 (E): N 119.200 119.200 121.825 -2.625 RESID 24 (E): HA 4.330 4.330 4.428 -0.098 RESID 24 (E): C 174.400 174.400 176.065 -1.665 RESID 24 (E): CA 54.100 54.100 56.555 -2.455 RESID 24 (E): CB 28.100 28.100 30.557 -2.457 RESID 24 (E): H 7.130 7.130 7.719 -0.589 RESID 25 (T): N 113.600 113.600 116.583 -2.983 RESID 25 (T): HA 5.510 5.510 4.874 0.636 RESID 25 (T): C 173.100 173.100 175.269 -2.169 RESID 25 (T): CA 57.000 57.000 61.143 -4.143 RESID 25 (T): CB 68.700 68.700 70.583 -1.883 RESID 25 (T): H 9.100 9.100 8.367 0.733 RESID 26 (I): N 120.200 120.200 124.272 -4.072 RESID 26 (I): HA 3.630 3.630 3.948 -0.318 RESID 26 (I): C 174.700 174.700 177.496 -2.796 RESID 26 (I): CA 63.700 63.700 64.592 -0.892 RESID 26 (I): CB 33.000 33.000 37.899 -4.899 RESID 26 (I): H 7.860 7.860 8.453 -0.593 RESID 27 (L): N 117.600 117.600 118.547 -0.947 RESID 27 (L): HA 3.750 3.750 4.104 -0.354 RESID 27 (L): C 174.000 174.000 178.452 -4.452 RESID 27 (L): CA 54.900 54.900 57.555 -2.655 RESID 27 (L): CB 39.300 39.300 40.931 -1.631 RESID 27 (L): H 6.580 6.580 7.670 -1.090 RESID 28 (D): N 120.000 120.000 120.721 -0.721 RESID 28 (D): HA 4.250 4.250 4.419 -0.169 RESID 28 (D): C 177.900 177.900 178.594 -0.694 RESID 28 (D): CA 55.000 55.000 57.881 -2.881 RESID 28 (D): CB 36.900 36.900 40.691 -3.792 RESID 28 (D): H 7.900 7.900 8.395 -0.495 RESID 29 (I): N 122.200 122.200 120.114 2.086 RESID 29 (I): HA 3.740 3.740 4.000 -0.260 RESID 29 (I): C 175.700 175.700 178.071 -2.371 RESID 29 (I): CA 62.100 62.100 65.093 -2.993 RESID 29 (I): CB 36.500 36.500 38.231 -1.731 RESID 29 (I): H 8.380 8.380 8.302 0.078 RESID 30 (A): N 122.600 122.600 122.667 -0.067 RESID 30 (A): HA 3.340 3.340 3.565 -0.225 RESID 30 (A): C 177.400 177.400 179.619 -2.219 RESID 30 (A): CA 52.800 52.800 55.532 -2.732 RESID 30 (A): CB 16.800 16.800 18.064 -1.264 RESID 30 (A): H 8.320 8.320 8.205 0.115 RESID 31 (Q): N 115.900 115.900 116.334 -0.434 RESID 31 (Q): HA 4.160 4.160 4.260 -0.100 RESID 31 (Q): C 178.100 178.100 179.472 -1.372 RESID 31 (Q): CA 56.700 56.700 58.108 -1.408 RESID 31 (Q): CB 25.200 25.200 28.986 -3.786 RESID 31 (Q): H 8.630 8.630 8.637 -0.007 RESID 32 (G): N 108.500 108.500 108.212 0.288 RESID 32 (G): C 171.700 171.700 175.327 -3.627 RESID 32 (G): CA 43.200 43.200 46.816 -3.616 RESID 32 (G): H 8.230 8.230 7.861 0.369 RESID 33 (H): N 115.400 115.400 118.964 -3.564 RESID 33 (H): HA 4.430 4.430 4.713 -0.283 RESID 33 (H): C 170.100 170.100 174.434 -4.334 RESID 33 (H): CA 53.400 53.400 56.211 -2.811 RESID 33 (H): CB 25.500 25.500 30.763 -5.263 RESID 33 (H): H 7.030 7.030 7.975 -0.945 RESID 34 (N): N 114.000 114.000 117.516 -3.516 RESID 34 (N): HA 4.330 4.330 4.307 0.023 RESID 34 (N): C 172.000 172.000 175.109 -3.109 RESID 34 (N): CA 52.100 52.100 54.221 -2.121 RESID 34 (N): CB 34.000 34.000 36.581 -2.580 RESID 34 (N): H 7.680 7.680 7.812 -0.132 RESID 35 (L): N 115.700 115.700 120.015 -4.315 RESID 35 (L): HA 4.250 4.250 4.206 0.044 RESID 35 (L): C 174.900 174.900 177.985 -3.085 RESID 35 (L): CA 51.300 51.300 55.761 -4.461 RESID 35 (L): CB 39.200 39.200 42.331 -3.131 RESID 35 (L): H 7.970 7.970 7.912 0.058 RESID 36 (D): N 120.200 120.200 125.469 -5.269 RESID 36 (D): HA 4.430 4.430 4.665 -0.235 RESID 36 (D): C 171.100 171.100 174.903 -3.803 RESID 36 (D): CA 51.000 51.000 54.998 -3.998 RESID 36 (D): CB 36.200 36.200 39.681 -3.482 RESID 36 (D): H 8.580 8.580 8.644 -0.064 RESID 37 (M): N 123.000 123.000 119.156 3.844 RESID 37 (M): HA 4.280 4.280 4.587 -0.307 RESID 37 (M): C 171.200 171.200 174.450 -3.250 RESID 37 (M): CA 52.800 52.800 54.211 -1.411 RESID 37 (M): CB 33.000 33.000 36.333 -3.333 RESID 37 (M): H 7.690 7.690 7.758 -0.068 RESID 38 (E): N 126.800 126.800 120.888 5.912 RESID 38 (E): HA 4.290 4.290 4.252 0.038 RESID 38 (E): C 174.300 174.300 177.156 -2.856 RESID 38 (E): CA 53.200 53.200 56.814 -3.614 RESID 38 (E): CB 29.400 29.400 30.247 -0.847 RESID 38 (E): H 8.940 8.940 8.642 0.298 RESID 39 (G): N 112.500 112.500 110.600 1.900 RESID 39 (G): C 171.100 171.100 173.491 -2.391 RESID 39 (G): CA 42.400 42.400 44.791 -2.391 RESID 40 (A): N 120.600 120.600 127.934 -7.334 RESID 51 (H): C 170.700 170.700 174.694 -3.994 RESID 51 (H): CA 52.800 52.800 53.165 -0.365 RESID 51 (H): CB 27.700 27.700 29.319 -1.619 RESID 52 (V): N 119.100 119.100 117.506 1.594 RESID 52 (V): HA 4.610 4.610 5.208 -0.598 RESID 52 (V): C 170.100 170.100 174.014 -3.914 RESID 52 (V): CA 56.700 56.700 59.443 -2.743 RESID 52 (V): CB 33.800 33.800 36.065 -2.265 RESID 52 (V): H 9.400 9.400 8.032 1.368 RESID 53 (I): N 121.900 121.900 120.276 1.624 RESID 53 (I): HA 4.010 4.010 4.894 -0.884 RESID 53 (I): C 174.400 174.400 173.360 1.040 RESID 53 (I): CA 58.700 58.700 58.554 0.146 RESID 53 (I): CB 36.300 36.300 42.333 -6.032 RESID 53 (I): H 8.690 8.690 8.682 0.008 RESID 54 (V): N 129.700 129.700 125.791 3.909 RESID 54 (V): HA 3.870 3.870 4.666 -0.796 RESID 54 (V): C 172.500 172.500 174.676 -2.176 RESID 54 (V): CA 60.900 60.900 59.608 1.292 RESID 54 (V): CB 29.600 29.600 35.174 -5.574 RESID 54 (V): H 8.320 8.320 8.841 -0.521 RESID 55 (D): N 129.000 129.000 127.149 1.851 RESID 55 (D): HA 4.590 4.590 4.700 -0.110 RESID 55 (D): C 173.700 173.700 175.282 -1.582 RESID 55 (D): CA 50.700 50.700 53.859 -3.159 RESID 55 (D): CB 40.500 40.500 42.124 -1.624 RESID 55 (D): H 8.150 8.150 8.150 0.000 RESID 56 (P): HA 4.170 4.170 4.317 -0.147 RESID 56 (P): C 174.900 174.900 177.406 -2.506 RESID 56 (P): CA 63.000 63.000 64.738 -1.738 RESID 56 (P): CB 29.400 29.400 31.809 -2.409 RESID 57 (D): N 117.200 117.200 118.278 -1.078 RESID 57 (D): HA 4.370 4.370 4.389 -0.019 RESID 57 (D): C 174.100 174.100 177.494 -3.394 RESID 57 (D): CA 53.700 53.700 56.557 -2.857 RESID 57 (D): CB 36.800 36.800 40.619 -3.819 RESID 57 (D): H 9.110 9.110 8.941 0.169 RESID 58 (Y): N 115.700 115.700 116.766 -1.066 RESID 58 (Y): HA 4.360 4.360 4.565 -0.205 RESID 58 (Y): C 173.200 173.200 177.515 -4.315 RESID 58 (Y): CA 56.700 56.700 58.979 -2.279 RESID 58 (Y): CB 38.900 38.900 39.221 -0.321 RESID 58 (Y): H 8.200 8.200 7.700 0.500 RESID 59 (Y): N 119.800 119.800 121.714 -1.914 RESID 59 (Y): HA 3.780 3.780 4.171 -0.391 RESID 59 (Y): CA 60.100 60.100 60.022 0.078 RESID 59 (Y): CB 36.400 36.400 38.580 -2.180 RESID 59 (Y): H 7.420 7.420 8.065 -0.645 RESID 60 (D): N 115.300 115.300 118.481 -3.181 RESID 60 (D): HA 4.360 4.360 4.483 -0.123 RESID 60 (D): C 173.100 173.100 176.216 -3.116 RESID 60 (D): CA 53.400 53.400 55.692 -2.292 RESID 60 (D): CB 37.500 37.500 40.305 -2.805 RESID 60 (D): H 8.450 8.450 8.329 0.121 RESID 61 (A): N 120.100 120.100 120.763 -0.663 RESID 61 (A): HA 4.180 4.180 4.467 -0.287 RESID 61 (A): C 175.000 175.000 177.429 -2.429 RESID 61 (A): CA 49.300 49.300 51.969 -2.669 RESID 61 (A): CB 16.200 16.200 20.119 -3.919 RESID 61 (A): H 7.310 7.310 7.622 -0.312 RESID 62 (L): N 118.000 118.000 122.043 -4.043 RESID 62 (L): HA 4.290 4.290 4.719 -0.429 RESID 62 (L): C 171.800 171.800 174.417 -2.617 RESID 62 (L): CA 50.100 50.100 52.443 -2.343 RESID 62 (L): CB 38.700 38.700 42.055 -3.355 RESID 62 (L): H 6.780 6.780 7.537 -0.757 RESID 63 (P): HA 4.320 4.320 4.609 -0.289 RESID 63 (P): C 173.500 173.500 176.049 -2.549 RESID 63 (P): CA 59.700 59.700 61.931 -2.232 RESID 63 (P): CB 28.500 28.500 32.614 -4.114 RESID 64 (E): N 124.200 124.200 119.089 5.111 RESID 64 (E): HA 4.180 4.180 4.584 -0.404 RESID 64 (E): C 172.300 172.300 175.298 -2.998 RESID 64 (E): CA 52.500 52.500 54.382 -1.882 RESID 64 (E): CB 25.800 25.800 30.459 -4.659 RESID 64 (E): H 8.550 8.550 8.454 0.096 RESID 65 (P): HA 4.200 4.200 4.526 -0.326 RESID 65 (P): C 174.600 174.600 176.632 -2.032 RESID 65 (P): CA 60.600 60.600 62.464 -1.864 RESID 65 (P): CB 28.500 28.500 32.740 -4.240 RESID 66 (E): N 123.000 123.000 118.558 4.442 RESID 66 (E): HA 4.330 4.330 4.041 0.289 RESID 66 (E): C 174.200 174.200 177.161 -2.961 RESID 66 (E): CA 52.500 52.500 57.270 -4.770 RESID 66 (E): CB 27.300 27.300 30.180 -2.880 RESID 66 (E): H 8.950 8.950 8.675 0.275 RESID 67 (D): N 120.500 120.500 120.855 -0.355 RESID 67 (D): HA 4.240 4.240 4.443 -0.203 RESID 67 (D): C 174.900 174.900 176.375 -1.475 RESID 67 (D): CA 55.400 55.400 56.151 -0.751 RESID 67 (D): CB 37.500 37.500 40.810 -3.310 RESID 67 (D): H 8.710 8.710 8.803 -0.093 RESID 68 (D): N 116.700 116.700 117.396 -0.696 RESID 68 (D): HA 4.240 4.240 4.642 -0.402 RESID 68 (D): C 175.500 175.500 176.859 -1.359 RESID 68 (D): CA 54.300 54.300 55.893 -1.593 RESID 68 (D): CB 36.500 36.500 41.407 -4.907 RESID 68 (D): H 8.430 8.430 8.531 -0.101 RESID 69 (E): N 122.700 122.700 118.406 4.294 RESID 69 (E): HA 4.150 4.150 4.144 0.006 RESID 69 (E): C 175.200 175.200 178.755 -3.555 RESID 69 (E): CA 56.200 56.200 58.680 -2.480 RESID 69 (E): CB 26.000 26.000 30.162 -4.162 RESID 69 (E): H 7.390 7.390 7.721 -0.331 RESID 70 (N): N 118.600 118.600 118.819 -0.219 RESID 70 (N): HA 4.360 4.360 4.474 -0.114 RESID 70 (N): C 175.200 175.200 176.661 -1.461 RESID 70 (N): CA 53.700 53.700 56.675 -2.974 RESID 70 (N): CB 34.800 34.800 38.377 -3.577 RESID 70 (N): H 8.010 8.010 8.355 -0.345 RESID 71 (D): N 119.300 119.300 118.868 0.432 RESID 71 (D): HA 4.250 4.250 4.634 -0.384 RESID 71 (D): C 176.000 176.000 177.532 -1.532 RESID 71 (D): CA 54.600 54.600 56.145 -1.545 RESID 71 (D): CB 37.200 37.200 40.844 -3.644 RESID 71 (D): H 8.250 8.250 8.340 -0.090 RESID 72 (M): N 117.400 117.400 117.563 -0.163 RESID 72 (M): HA 4.370 4.370 4.305 0.065 RESID 72 (M): C 177.800 177.800 177.649 0.151 RESID 72 (M): CA 53.700 53.700 57.079 -3.379 RESID 72 (M): CB 32.400 32.400 32.262 0.138 RESID 72 (M): H 7.240 7.240 7.585 -0.345 RESID 73 (L): N 122.600 122.600 120.639 1.961 RESID 73 (L): HA 3.760 3.760 4.301 -0.541 RESID 73 (L): C 175.700 175.700 179.604 -3.904 RESID 73 (L): CA 54.900 54.900 57.112 -2.212 RESID 73 (L): CB 38.100 38.100 41.774 -3.674 RESID 73 (L): H 8.680 8.680 7.290 1.390 RESID 74 (D): N 115.500 115.500 119.126 -3.626 RESID 74 (D): HA 4.340 4.340 4.328 0.012 RESID 74 (D): C 174.700 174.700 177.696 -2.996 RESID 74 (D): CA 54.300 54.300 56.898 -2.598 RESID 74 (D): CB 38.200 38.200 40.827 -2.627 RESID 74 (D): H 7.490 7.490 7.746 -0.256 RESID 75 (L): N 116.300 116.300 117.306 -1.006 RESID 75 (L): HA 4.300 4.300 4.192 0.108 RESID 75 (L): C 174.500 174.500 177.440 -2.940 RESID 75 (L): CA 51.300 51.300 55.536 -4.236 RESID 75 (L): CB 39.600 39.600 41.903 -2.303 RESID 75 (L): H 6.980 6.980 7.624 -0.644 RESID 76 (A): N 123.900 123.900 120.671 3.229 RESID 76 (A): HA 4.100 4.100 4.226 -0.126 RESID 76 (A): C 174.500 174.500 176.630 -2.130 RESID 76 (A): CA 49.500 49.500 51.941 -2.441 RESID 76 (A): CB 15.400 15.400 20.095 -4.695 RESID 76 (A): H 7.690 7.690 7.584 0.106 RESID 77 (Y): N 122.100 122.100 122.233 -0.133 RESID 77 (Y): HA 4.430 4.430 4.313 0.117 RESID 77 (Y): C 174.400 174.400 177.060 -2.660 RESID 77 (Y): CA 54.900 54.900 59.480 -4.580 RESID 77 (Y): CB 35.700 35.700 39.572 -3.872 RESID 77 (Y): H 8.040 8.040 7.830 0.210 RESID 78 (G): N 114.000 114.000 114.210 -0.210 RESID 78 (G): C 171.700 171.700 174.293 -2.593 RESID 78 (G): CA 43.800 43.800 44.846 -1.046 RESID 78 (G): H 8.460 8.460 8.111 0.349 RESID 79 (L): N 119.000 119.000 119.966 -0.966 RESID 79 (L): HA 3.790 3.790 4.232 -0.442 RESID 79 (L): C 173.900 173.900 176.544 -2.644 RESID 79 (L): CA 54.000 54.000 55.428 -1.428 RESID 79 (L): CB 39.900 39.900 42.743 -2.843 RESID 79 (L): H 7.110 7.110 7.828 -0.718 RESID 80 (T): N 118.200 118.200 120.018 -1.818 RESID 80 (T): HA 4.860 4.860 4.436 0.424 RESID 80 (T): C 173.300 173.300 175.079 -1.779 RESID 80 (T): CA 57.600 57.600 60.898 -3.298 RESID 80 (T): CB 71.000 71.000 70.068 0.932 RESID 80 (T): H 9.220 9.220 7.932 1.288 RESID 81 (E): N 118.000 118.000 119.896 -1.896 RESID 81 (E): HA 4.110 4.110 4.130 -0.020 RESID 81 (E): C 173.900 173.900 176.047 -2.147 RESID 81 (E): CA 55.400 55.400 57.744 -2.344 RESID 81 (E): CB 26.700 26.700 29.370 -2.670 RESID 81 (E): H 9.040 9.040 8.733 0.307 RESID 82 (T): N 106.500 106.500 107.264 -0.764 RESID 82 (T): HA 3.950 3.950 2.829 1.121 RESID 82 (T): C 171.700 171.700 173.669 -1.969 RESID 82 (T): CA 56.800 56.800 59.718 -2.918 RESID 82 (T): CB 63.800 63.800 68.086 -4.286 RESID 82 (T): H 7.670 7.670 7.398 0.272 RESID 83 (S): N 121.400 121.400 119.185 2.215 RESID 83 (S): HA 5.080 5.080 4.241 0.839 RESID 83 (S): C 170.900 170.900 174.161 -3.261 RESID 83 (S): CA 59.000 59.000 60.539 -1.539 RESID 83 (S): CB 61.700 61.700 63.651 -1.950 RESID 83 (S): H 6.940 6.940 7.981 -1.041 RESID 84 (R): N 119.000 119.000 123.700 -4.700 RESID 84 (R): HA 4.870 4.870 4.844 0.026 RESID 84 (R): C 172.400 172.400 173.971 -1.571 RESID 84 (R): CA 49.300 49.300 53.856 -4.556 RESID 84 (R): CB 32.400 32.400 34.738 -2.338 RESID 84 (R): H 9.300 9.300 8.876 0.424 RESID 85 (L): N 120.600 120.600 121.128 -0.528 RESID 85 (L): HA 3.780 3.780 5.071 -1.291 RESID 85 (L): CA 53.700 53.700 52.744 0.956 RESID 85 (L): CB 40.000 40.000 45.275 -5.275 RESID 85 (L): H 9.430 9.430 8.444 0.986 RESID 88 (Q): HA 4.430 4.430 4.501 -0.071 RESID 88 (Q): C 172.500 172.500 174.443 -1.943 RESID 88 (Q): CA 51.000 51.000 55.281 -4.281 RESID 88 (Q): CB 27.000 27.000 28.537 -1.537 RESID 89 (I): N 118.700 118.700 119.324 -0.624 RESID 89 (I): HA 4.200 4.200 4.349 -0.149 RESID 89 (I): C 171.000 171.000 172.984 -1.984 RESID 89 (I): CA 57.000 57.000 59.644 -2.644 RESID 89 (I): CB 36.300 36.300 41.301 -5.001 RESID 89 (I): H 6.960 6.960 7.355 -0.395 RESID 90 (K): N 124.100 124.100 124.469 -0.369 RESID 90 (K): HA 4.450 4.450 5.012 -0.562 RESID 90 (K): C 173.500 173.500 175.468 -1.968 RESID 90 (K): CA 51.500 51.500 54.026 -2.526 RESID 90 (K): CB 31.900 31.900 34.697 -2.797 RESID 90 (K): H 8.320 8.320 8.052 0.268 RESID 91 (M): N 118.300 118.300 119.843 -1.543 RESID 91 (M): HA 4.330 4.330 4.573 -0.243 RESID 91 (M): C 174.300 174.300 176.243 -1.943 RESID 91 (M): CA 51.800 51.800 55.504 -3.704 RESID 91 (M): CB 27.200 27.200 31.483 -4.283 RESID 91 (M): H 8.620 8.620 8.514 0.106 RESID 92 (S): N 116.600 116.600 118.118 -1.518 RESID 92 (S): HA 4.610 4.610 4.923 -0.313 RESID 92 (S): C 171.300 171.300 175.416 -4.116 RESID 92 (S): CA 54.000 54.000 56.348 -2.348 RESID 92 (S): CB 63.700 63.700 66.495 -2.795 RESID 92 (S): H 6.980 6.980 8.065 -1.085 RESID 93 (K): N 121.700 121.700 121.368 0.332 RESID 93 (K): HA 3.970 3.970 4.145 -0.175 RESID 93 (K): C 175.200 175.200 178.162 -2.962 RESID 93 (K): CA 56.700 56.700 58.561 -1.861 RESID 93 (K): CB 29.100 29.100 32.115 -3.015 RESID 93 (K): H 9.270 9.270 8.996 0.274 RESID 94 (D): N 116.600 116.600 119.124 -2.524 RESID 94 (D): HA 4.360 4.360 4.638 -0.278 RESID 94 (D): C 174.300 174.300 177.095 -2.795 RESID 94 (D): CA 53.700 53.700 56.224 -2.524 RESID 94 (D): CB 37.900 37.900 41.527 -3.627 RESID 94 (D): H 8.040 8.040 7.684 0.356 RESID 95 (I): N 108.900 108.900 113.730 -4.830 RESID 95 (I): HA 4.660 4.660 4.371 0.289 RESID 95 (I): C 170.600 170.600 174.962 -4.362 RESID 95 (I): CA 57.300 57.300 61.053 -3.753 RESID 95 (I): CB 35.200 35.200 38.265 -3.065 RESID 95 (I): H 7.280 7.280 7.467 -0.187 RESID 96 (D): N 119.700 119.700 122.136 -2.436 RESID 96 (D): HA 4.180 4.180 4.394 -0.214 RESID 96 (D): C 174.900 174.900 176.631 -1.731 RESID 96 (D): CA 53.700 53.700 55.036 -1.336 RESID 96 (D): CB 39.000 39.000 39.655 -0.655 RESID 96 (D): H 6.960 6.960 7.996 -1.036 RESID 97 (G): N 118.500 118.500 112.572 5.928 RESID 97 (G): C 170.500 170.500 173.732 -3.232 RESID 97 (G): CA 42.300 42.300 44.468 -2.168 RESID 97 (G): H 9.260 9.260 8.326 0.934 RESID 98 (I): N 121.300 121.300 121.923 -0.623 RESID 98 (I): HA 4.600 4.600 2.349 2.251 RESID 98 (I): CA 58.600 58.600 61.960 -3.360 RESID 98 (I): CB 34.700 34.700 38.485 -3.785 RESID 98 (I): H 7.660 7.660 8.185 -0.525 RESID 99 (R): HA 5.350 5.350 5.224 0.126 RESID 99 (R): C 172.200 172.200 175.236 -3.036 RESID 99 (R): CA 50.100 50.100 54.502 -4.402 RESID 99 (R): CB 30.500 30.500 33.317 -2.817 RESID 100 (V): N 115.100 115.100 116.557 -1.457 RESID 100 (V): HA 4.820 4.820 4.967 -0.147 RESID 100 (V): C 169.600 169.600 173.436 -3.836 RESID 100 (V): CA 55.200 55.200 59.291 -4.091 RESID 100 (V): CB 32.100 32.100 35.834 -3.735 RESID 100 (V): H 8.440 8.440 8.891 -0.451 RESID 101 (A): N 123.500 123.500 124.914 -1.414 RESID 101 (A): HA 5.310 5.310 4.621 0.689 RESID 101 (A): C 174.400 174.400 175.161 -0.761 RESID 101 (A): CA 47.000 47.000 50.575 -3.575 RESID 101 (A): CB 18.800 18.800 20.547 -1.747 RESID 101 (A): H 9.070 9.070 8.951 0.119 RESID 102 (L): N 120.600 120.600 125.163 -4.563 RESID 102 (L): HA 4.570 4.570 5.113 -0.543 RESID 102 (L): C 171.900 171.900 174.317 -2.417 RESID 102 (L): CA 53.000 53.000 51.995 1.005 RESID 102 (L): CB 37.900 37.900 45.345 -7.445 RESID 102 (L): H 8.230 8.230 8.093 0.137 RESID 103 (P): HA 4.290 4.290 4.392 -0.102 RESID 103 (P): C 173.400 173.400 175.228 -1.828 RESID 103 (P): CA 59.600 59.600 62.337 -2.737 RESID 103 (P): CB 29.200 29.200 32.221 -3.021 RESID 104 (Q): N 122.000 122.000 117.525 4.475 RESID 105 (M): C 172.800 172.800 175.746 -2.946 RESID 105 (M): CA 52.200 52.200 53.898 -1.698 RESID 105 (M): CB 31.300 31.300 35.849 -4.549 RESID 106 (T): N 114.500 114.500 115.617 -1.117 RESID 106 (T): HA 4.370 4.370 4.491 -0.121 RESID 106 (T): C 170.700 170.700 175.305 -4.605 RESID 106 (T): CA 58.500 58.500 61.733 -3.233 RESID 106 (T): CB 67.900 67.900 69.661 -1.761 RESID 106 (T): H 8.220 8.220 8.357 -0.137 RESID 107 (R): N 122.800 122.800 119.079 3.721 RESID 107 (R): HA 4.240 4.240 4.162 0.078 RESID 107 (R): C 172.400 172.400 174.521 -2.121 RESID 107 (R): CA 53.000 53.000 56.820 -3.820 RESID 107 (R): CB 27.100 27.100 27.882 -0.782 RESID 107 (R): H 8.220 8.220 8.782 -0.562 RESID 108 (N): N 121.900 121.900 114.244 7.656 RESID 108 (N): HA 4.420 4.420 4.941 -0.521 RESID 108 (N): C 174.200 174.200 174.509 -0.309 RESID 108 (N): CA 51.800 51.800 51.483 0.317 RESID 108 (N): CB 36.400 36.400 41.397 -4.997 RESID 108 (N): H 8.320 8.320 7.860 0.460 RESID 109 (V): N 121.200 121.200 119.988 1.212 RESID 109 (V): C 173.000 173.000 173.965 -0.965 RESID 109 (V): CA 60.400 60.400 61.158 -0.758 RESID 109 (V): CB 30.400 30.400 34.151 -3.751 RESID 109 (V): H 8.450 8.450 8.167 0.283 RESID 110 (N): N 121.200 121.200 122.018 -0.818 RESID 110 (N): C 172.100 172.100 174.216 -2.116 RESID 110 (N): CA 50.400 50.400 51.302 -0.902 RESID 110 (N): CB 36.200 36.200 40.537 -4.337 RESID 111 (N): N 119.500 119.500 121.930 -2.430 RESID 111 (N): C 172.200 172.200 174.814 -2.614 RESID 111 (N): CA 50.700 50.700 53.545 -2.845 RESID 111 (N): CB 36.200 36.200 39.114 -2.914 RESID 112 (N): N 118.800 118.800 119.659 -0.859 RESID 112 (N): HA 4.580 4.580 4.671 -0.091 RESID 112 (N): C 172.000 172.000 174.414 -2.414 RESID 112 (N): CA 50.600 50.600 54.035 -3.435 RESID 112 (N): CB 36.300 36.300 39.191 -2.891 RESID 113 (D): N 120.000 120.000 118.244 1.756 RESID 113 (D): HA 4.440 4.440 4.712 -0.272 RESID 113 (D): C 173.000 173.000 174.694 -1.694 RESID 113 (D): CA 51.600 51.600 53.932 -2.332 RESID 113 (D): CB 38.100 38.100 42.679 -4.579 RESID 113 (D): H 8.060 8.060 7.886 0.174 RESID 114 (F): N 120.000 120.000 123.620 -3.620 RESID 114 (F): HA 4.610 4.610 4.843 -0.233 RESID 114 (F): C 172.300 172.300 175.236 -2.936 RESID 114 (F): CA 54.900 54.900 58.275 -3.374 RESID 114 (F): CB 36.500 36.500 40.433 -3.933 RESID 114 (F): H 8.000 8.000 8.512 -0.512 N HA C CA CB H RESID 3 (E): 1.318 0.077 -4.010 -3.396 -3.384 0.057 RESID 4 (L): 4.431 -0.207 -2.002 -2.807 -3.959 0.593 RESID 5 (K): -0.345 0.329 -2.225 -2.564 -3.372 0.400 RESID 6 (I): -4.468 -0.454 -3.360 -3.941 -3.315 -0.426 RESID 7 (T): -1.949 0.169 -3.461 -2.440 -1.453 0.077 RESID 8 (F): 0.257 -0.384 -2.834 -1.579 -1.642 -0.098 RESID 9 (I): -0.032 0.053 -2.571 -2.820 -3.321 0.461 RESID 10 (L): -1.262 0.005 -2.196 -2.926 -4.753 0.144 RESID 11 (K): -1.260 -0.049 -3.033 -1.012 -3.090 -0.198 RESID 12 (D): -3.337 -0.044 -2.417 -3.814 -4.293 -0.227 RESID 13 (G): 2.943 ----- -2.523 -2.888 ----- 0.013 RESID 14 (S): 2.154 -0.139 -4.800 -1.725 -3.067 0.180 RESID 15 (Q): -4.670 0.599 -2.532 -3.566 -1.866 -0.252 RESID 16 (K): -2.825 -0.420 -3.554 -2.938 -1.552 -0.182 RESID 17 (T): -0.157 0.253 -3.376 -2.379 -1.544 -0.436 RESID 18 (Y): -2.687 0.049 -1.263 -2.215 -2.766 -0.263 RESID 19 (E): ----- ----- -1.476 -2.386 -4.061 ----- RESID 20 (V): 1.372 0.089 -2.460 -2.499 -2.307 0.631 RESID 21 (C): -0.741 -0.084 -2.589 -1.403 -3.700 -0.662 RESID 22 (E): -0.024 -0.715 -2.599 -3.167 -2.716 -0.143 RESID 23 (G): -3.571 ----- -3.344 -2.314 ----- -0.162 RESID 24 (E): -2.625 -0.098 -1.665 -2.455 -2.457 -0.589 RESID 25 (T): -2.983 0.636 -2.169 -4.143 -1.883 0.733 RESID 26 (I): -4.072 -0.318 -2.796 -0.892 -4.899 -0.593 RESID 27 (L): -0.947 -0.354 -4.452 -2.655 -1.631 -1.090 RESID 28 (D): -0.721 -0.169 -0.694 -2.881 -3.792 -0.495 RESID 29 (I): 2.086 -0.260 -2.371 -2.993 -1.731 0.078 RESID 30 (A): -0.067 -0.225 -2.219 -2.732 -1.264 0.115 RESID 31 (Q): -0.434 -0.100 -1.372 -1.408 -3.786 -0.007 RESID 32 (G): 0.288 ----- -3.627 -3.616 ----- 0.369 RESID 33 (H): -3.564 -0.283 -4.334 -2.811 -5.263 -0.945 RESID 34 (N): -3.516 0.023 -3.109 -2.121 -2.580 -0.132 RESID 35 (L): -4.315 0.044 -3.085 -4.461 -3.131 0.058 RESID 36 (D): -5.269 -0.235 -3.803 -3.998 -3.482 -0.064 RESID 37 (M): 3.844 -0.307 -3.250 -1.411 -3.333 -0.068 RESID 38 (E): 5.912 0.038 -2.856 -3.614 -0.847 0.298 RESID 39 (G): 1.900 ----- -2.391 -2.391 ----- ----- RESID 40 (A): -7.334 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -3.994 -0.365 -1.619 ----- RESID 52 (V): 1.594 -0.598 -3.914 -2.743 -2.265 1.368 RESID 53 (I): 1.624 -0.884 1.040 0.146 -6.032 0.008 RESID 54 (V): 3.909 -0.796 -2.176 1.292 -5.574 -0.521 RESID 55 (D): 1.851 -0.110 -1.582 -3.159 -1.624 0.000 RESID 56 (P): ----- -0.147 -2.506 -1.738 -2.409 ----- RESID 57 (D): -1.078 -0.019 -3.394 -2.857 -3.819 0.169 RESID 58 (Y): -1.066 -0.205 -4.315 -2.279 -0.321 0.500 RESID 59 (Y): -1.914 -0.391 ----- 0.078 -2.180 -0.645 RESID 60 (D): -3.181 -0.123 -3.116 -2.292 -2.805 0.121 RESID 61 (A): -0.663 -0.287 -2.429 -2.669 -3.919 -0.312 RESID 62 (L): -4.043 -0.429 -2.617 -2.343 -3.355 -0.757 RESID 63 (P): ----- -0.289 -2.549 -2.232 -4.114 ----- RESID 64 (E): 5.111 -0.404 -2.998 -1.882 -4.659 0.096 RESID 65 (P): ----- -0.326 -2.032 -1.864 -4.240 ----- RESID 66 (E): 4.442 0.289 -2.961 -4.770 -2.880 0.275 RESID 67 (D): -0.355 -0.203 -1.475 -0.751 -3.310 -0.093 RESID 68 (D): -0.696 -0.402 -1.359 -1.593 -4.907 -0.101 RESID 69 (E): 4.294 0.006 -3.555 -2.480 -4.162 -0.331 RESID 70 (N): -0.219 -0.114 -1.461 -2.974 -3.577 -0.345 RESID 71 (D): 0.432 -0.384 -1.532 -1.545 -3.644 -0.090 RESID 72 (M): -0.163 0.065 0.151 -3.379 0.138 -0.345 RESID 73 (L): 1.961 -0.541 -3.904 -2.212 -3.674 1.390 RESID 74 (D): -3.626 0.012 -2.996 -2.598 -2.627 -0.256 RESID 75 (L): -1.006 0.108 -2.940 -4.236 -2.303 -0.644 RESID 76 (A): 3.229 -0.126 -2.130 -2.441 -4.695 0.106 RESID 77 (Y): -0.133 0.117 -2.660 -4.580 -3.872 0.210 RESID 78 (G): -0.210 ----- -2.593 -1.046 ----- 0.349 RESID 79 (L): -0.966 -0.442 -2.644 -1.428 -2.843 -0.718 RESID 80 (T): -1.818 0.424 -1.779 -3.298 0.932 1.288 RESID 81 (E): -1.896 -0.020 -2.147 -2.344 -2.670 0.307 RESID 82 (T): -0.764 1.121 -1.969 -2.918 -4.286 0.272 RESID 83 (S): 2.215 0.839 -3.261 -1.539 -1.950 -1.041 RESID 84 (R): -4.700 0.026 -1.571 -4.556 -2.338 0.424 RESID 85 (L): -0.528 -1.291 ----- 0.956 -5.275 0.986 RESID 88 (Q): ----- -0.071 -1.943 -4.281 -1.537 ----- RESID 89 (I): -0.624 -0.149 -1.984 -2.644 -5.001 -0.395 RESID 90 (K): -0.369 -0.562 -1.968 -2.526 -2.797 0.268 RESID 91 (M): -1.543 -0.243 -1.943 -3.704 -4.283 0.106 RESID 92 (S): -1.518 -0.313 -4.116 -2.348 -2.795 -1.085 RESID 93 (K): 0.332 -0.175 -2.962 -1.861 -3.015 0.274 RESID 94 (D): -2.524 -0.278 -2.795 -2.524 -3.627 0.356 RESID 95 (I): -4.830 0.289 -4.362 -3.753 -3.065 -0.187 RESID 96 (D): -2.436 -0.214 -1.731 -1.336 -0.655 -1.036 RESID 97 (G): 5.928 ----- -3.232 -2.168 ----- 0.934 RESID 98 (I): -0.623 2.251 ----- -3.360 -3.785 -0.525 RESID 99 (R): ----- 0.126 -3.036 -4.402 -2.817 ----- RESID 100 (V): -1.457 -0.147 -3.836 -4.091 -3.735 -0.451 RESID 101 (A): -1.414 0.689 -0.761 -3.575 -1.747 0.119 RESID 102 (L): -4.563 -0.543 -2.417 1.005 -7.445 0.137 RESID 103 (P): ----- -0.102 -1.828 -2.737 -3.021 ----- RESID 104 (Q): 4.475 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -2.946 -1.698 -4.549 ----- RESID 106 (T): -1.117 -0.121 -4.605 -3.233 -1.761 -0.137 RESID 107 (R): 3.721 0.078 -2.121 -3.820 -0.782 -0.562 RESID 108 (N): 7.656 -0.521 -0.309 0.317 -4.997 0.460 RESID 109 (V): 1.212 ----- -0.965 -0.758 -3.751 0.283 RESID 110 (N): -0.818 ----- -2.116 -0.902 -4.337 ----- RESID 111 (N): -2.430 ----- -2.614 -2.845 -2.914 ----- RESID 112 (N): -0.859 -0.091 -2.414 -3.435 -2.891 ----- RESID 113 (D): 1.756 -0.272 -1.694 -2.332 -4.579 0.174 RESID 114 (F): -3.620 -0.233 -2.936 -3.374 -3.933 -0.512 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 91 Average Difference: 0.447 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 95 Average Difference: 0.085 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 2.764 ppm Count: 96 Average Difference: 2.570 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 2.748 ppm Count: 99 Average Difference: 2.457 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 3.404 ppm Count: 93 Average Difference: 3.116 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 85 Average Difference: 0.035 +/- 0.514 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.490 -0.250 RESID 2 (E): C 173.400 173.400 175.717 -2.317 RESID 2 (E): CA 53.600 53.600 56.308 -2.708 RESID 2 (E): CB 27.000 27.000 31.441 -4.441 RESID 3 (E): N 121.100 121.100 123.895 -2.795 RESID 3 (E): HA 4.380 4.380 4.591 -0.211 RESID 3 (E): C 173.000 173.000 175.617 -2.617 RESID 3 (E): CA 54.400 54.400 55.769 -1.369 RESID 3 (E): CB 27.100 27.100 29.878 -2.779 RESID 3 (E): H 8.510 8.510 8.542 -0.032 RESID 4 (L): N 122.500 122.500 124.652 -2.152 RESID 4 (L): HA 4.550 4.550 4.814 -0.264 RESID 4 (L): C 173.000 173.000 174.993 -1.993 RESID 4 (L): CA 50.500 50.500 53.830 -3.330 RESID 4 (L): CB 41.700 41.700 45.525 -3.825 RESID 4 (L): H 8.470 8.470 8.068 0.402 RESID 5 (K): N 119.200 119.200 120.804 -1.604 RESID 5 (K): HA 5.420 5.420 5.422 -0.002 RESID 5 (K): C 172.300 172.300 174.394 -2.094 RESID 5 (K): CA 52.300 52.300 54.599 -2.299 RESID 5 (K): CB 33.000 33.000 36.602 -3.602 RESID 5 (K): H 8.580 8.580 8.281 0.298 RESID 6 (I): N 116.900 116.900 122.164 -5.264 RESID 6 (I): HA 4.110 4.110 4.601 -0.491 RESID 6 (I): C 169.800 169.800 173.376 -3.576 RESID 6 (I): CA 55.500 55.500 59.137 -3.637 RESID 6 (I): CB 38.000 38.000 41.413 -3.413 RESID 6 (I): H 8.180 8.180 8.894 -0.714 RESID 7 (T): N 122.800 122.800 125.198 -2.398 RESID 7 (T): HA 5.220 5.220 5.108 0.112 RESID 7 (T): C 169.900 169.900 173.533 -3.633 RESID 7 (T): CA 58.400 58.400 61.233 -2.833 RESID 7 (T): CB 68.700 68.700 69.652 -0.952 RESID 7 (T): H 8.580 8.580 8.604 -0.024 RESID 8 (F): N 124.100 124.100 123.680 0.420 RESID 8 (F): HA 5.150 5.150 5.661 -0.511 RESID 8 (F): C 172.300 172.300 174.919 -2.619 RESID 8 (F): CA 53.600 53.600 55.055 -1.455 RESID 8 (F): CB 40.100 40.100 42.480 -2.380 RESID 8 (F): H 9.300 9.300 9.312 -0.012 RESID 9 (I): N 122.600 122.600 120.911 1.689 RESID 9 (I): HA 4.580 4.580 4.768 -0.188 RESID 9 (I): C 173.600 173.600 175.903 -2.303 RESID 9 (I): CA 58.200 58.200 60.810 -2.611 RESID 9 (I): CB 34.500 34.500 38.535 -4.035 RESID 9 (I): H 9.150 9.150 8.142 1.008 RESID 10 (L): N 126.500 126.500 125.169 1.331 RESID 10 (L): HA 4.320 4.320 4.480 -0.160 RESID 10 (L): C 176.500 176.500 178.653 -2.153 RESID 10 (L): CA 52.200 52.200 54.294 -2.094 RESID 10 (L): CB 37.500 37.500 42.527 -5.027 RESID 10 (L): H 9.040 9.040 8.818 0.222 RESID 11 (K): N 118.700 118.700 121.770 -3.070 RESID 11 (K): HA 3.960 3.960 4.081 -0.121 RESID 11 (K): C 174.100 174.100 177.830 -3.730 RESID 11 (K): CA 57.400 57.400 59.238 -1.838 RESID 11 (K): CB 28.900 28.900 32.351 -3.451 RESID 11 (K): H 8.610 8.610 8.880 -0.270 RESID 12 (D): N 114.400 114.400 116.811 -2.411 RESID 12 (D): HA 4.520 4.520 4.604 -0.084 RESID 12 (D): C 174.500 174.500 176.896 -2.396 RESID 12 (D): CA 50.400 50.400 54.072 -3.672 RESID 12 (D): CB 37.200 37.200 41.087 -3.888 RESID 12 (D): H 7.660 7.660 8.066 -0.406 RESID 13 (G): N 109.100 109.100 107.359 1.741 RESID 13 (G): C 171.600 171.600 174.348 -2.748 RESID 13 (G): CA 42.400 42.400 45.220 -2.820 RESID 13 (G): H 8.130 8.130 7.641 0.489 RESID 14 (S): N 117.900 117.900 115.274 2.626 RESID 14 (S): HA 4.280 4.280 4.355 -0.075 RESID 14 (S): C 169.000 169.000 173.607 -4.607 RESID 14 (S): CA 56.500 56.500 58.507 -2.007 RESID 14 (S): CB 61.000 61.000 63.745 -2.745 RESID 14 (S): H 8.110 8.110 7.826 0.284 RESID 15 (Q): N 116.200 116.200 120.384 -4.184 RESID 15 (Q): HA 5.660 5.660 5.229 0.431 RESID 15 (Q): C 173.500 173.500 176.061 -2.561 RESID 15 (Q): CA 51.700 51.700 54.961 -3.261 RESID 15 (Q): CB 29.000 29.000 31.039 -2.039 RESID 15 (Q): H 8.310 8.310 8.488 -0.178 RESID 16 (K): N 122.700 122.700 124.041 -1.341 RESID 16 (K): HA 4.330 4.330 4.506 -0.176 RESID 16 (K): C 171.300 171.300 174.333 -3.033 RESID 16 (K): CA 51.900 51.900 55.149 -3.249 RESID 16 (K): CB 34.000 34.000 35.817 -1.817 RESID 16 (K): H 8.780 8.780 8.918 -0.138 RESID 17 (T): N 120.100 120.100 118.867 1.233 RESID 17 (T): HA 5.220 5.220 5.066 0.153 RESID 17 (T): C 170.500 170.500 173.413 -2.913 RESID 17 (T): CA 58.700 58.700 60.231 -1.532 RESID 17 (T): CB 67.900 67.900 70.039 -2.139 RESID 17 (T): H 8.170 8.170 8.286 -0.116 RESID 18 (Y): N 125.400 125.400 125.891 -0.491 RESID 18 (Y): HA 4.840 4.840 4.814 0.026 RESID 18 (Y): C 173.600 173.600 173.912 -0.312 RESID 18 (Y): CA 53.300 53.300 55.338 -2.038 RESID 18 (Y): CB 39.100 39.100 42.873 -3.773 RESID 18 (Y): H 9.010 9.010 9.092 -0.082 RESID 19 (E): C 174.200 174.200 175.424 -1.224 RESID 19 (E): CA 52.900 52.900 55.725 -2.825 RESID 19 (E): CB 27.300 27.300 30.586 -3.286 RESID 20 (V): N 118.900 118.900 122.804 -3.904 RESID 20 (V): HA 4.840 4.840 4.644 0.196 RESID 20 (V): C 171.200 171.200 173.975 -2.775 RESID 20 (V): CA 56.600 56.600 59.904 -3.304 RESID 20 (V): CB 32.700 32.700 35.212 -2.512 RESID 20 (V): H 9.170 9.170 8.967 0.203 RESID 21 (C): N 117.300 117.300 118.286 -0.986 RESID 21 (C): HA 4.760 4.760 4.812 -0.052 RESID 21 (C): C 171.400 171.400 174.603 -3.203 RESID 21 (C): CA 54.900 54.900 56.662 -1.762 RESID 21 (C): CB 27.200 27.200 30.848 -3.648 RESID 21 (C): H 8.690 8.690 8.457 0.233 RESID 22 (E): N 120.700 120.700 121.507 -0.807 RESID 22 (E): HA 3.410 3.410 3.948 -0.538 RESID 22 (E): C 174.300 174.300 176.976 -2.676 RESID 22 (E): CA 55.100 55.100 57.480 -2.380 RESID 22 (E): CB 26.800 26.800 29.299 -2.499 RESID 22 (E): H 8.530 8.530 8.692 -0.162 RESID 23 (G): N 112.300 112.300 112.240 0.060 RESID 23 (G): C 171.000 171.000 174.451 -3.451 RESID 23 (G): CA 42.400 42.400 45.237 -2.837 RESID 23 (G): H 8.750 8.750 9.065 -0.315 RESID 24 (E): N 119.200 119.200 121.424 -2.224 RESID 24 (E): HA 4.330 4.330 4.336 -0.006 RESID 24 (E): C 174.400 174.400 175.776 -1.376 RESID 24 (E): CA 54.100 54.100 57.017 -2.917 RESID 24 (E): CB 28.100 28.100 30.224 -2.124 RESID 24 (E): H 7.130 7.130 7.703 -0.573 RESID 25 (T): N 113.600 113.600 117.322 -3.722 RESID 25 (T): HA 5.510 5.510 4.904 0.606 RESID 25 (T): C 173.100 173.100 175.672 -2.572 RESID 25 (T): CA 57.000 57.000 60.999 -3.999 RESID 25 (T): CB 68.700 68.700 70.969 -2.269 RESID 25 (T): H 9.100 9.100 8.331 0.769 RESID 26 (I): N 120.200 120.200 125.418 -5.218 RESID 26 (I): HA 3.630 3.630 3.869 -0.239 RESID 26 (I): C 174.700 174.700 177.492 -2.792 RESID 26 (I): CA 63.700 63.700 65.557 -1.857 RESID 26 (I): CB 33.000 33.000 37.725 -4.725 RESID 26 (I): H 7.860 7.860 8.725 -0.865 RESID 27 (L): N 117.600 117.600 121.057 -3.457 RESID 27 (L): HA 3.750 3.750 3.945 -0.195 RESID 27 (L): C 174.000 174.000 178.571 -4.571 RESID 27 (L): CA 54.900 54.900 58.757 -3.857 RESID 27 (L): CB 39.300 39.300 40.853 -1.553 RESID 27 (L): H 6.580 6.580 8.354 -1.774 RESID 28 (D): N 120.000 120.000 119.087 0.913 RESID 28 (D): HA 4.250 4.250 4.439 -0.189 RESID 28 (D): C 177.900 177.900 179.166 -1.266 RESID 28 (D): CA 55.000 55.000 58.593 -3.593 RESID 28 (D): CB 36.900 36.900 40.619 -3.719 RESID 28 (D): H 7.900 7.900 8.603 -0.703 RESID 29 (I): N 122.200 122.200 120.593 1.607 RESID 29 (I): HA 3.740 3.740 4.013 -0.273 RESID 29 (I): C 175.700 175.700 177.515 -1.815 RESID 29 (I): CA 62.100 62.100 64.458 -2.358 RESID 29 (I): CB 36.500 36.500 38.043 -1.543 RESID 29 (I): H 8.380 8.380 8.147 0.233 RESID 30 (A): N 122.600 122.600 123.677 -1.077 RESID 30 (A): HA 3.340 3.340 3.712 -0.372 RESID 30 (A): C 177.400 177.400 179.639 -2.239 RESID 30 (A): CA 52.800 52.800 55.572 -2.772 RESID 30 (A): CB 16.800 16.800 18.055 -1.255 RESID 30 (A): H 8.320 8.320 8.601 -0.281 RESID 31 (Q): N 115.900 115.900 117.110 -1.210 RESID 31 (Q): HA 4.160 4.160 4.100 0.060 RESID 31 (Q): C 178.100 178.100 179.554 -1.454 RESID 31 (Q): CA 56.700 56.700 58.657 -1.957 RESID 31 (Q): CB 25.200 25.200 28.532 -3.333 RESID 31 (Q): H 8.630 8.630 8.616 0.014 RESID 32 (G): N 108.500 108.500 108.162 0.338 RESID 32 (G): C 171.700 171.700 175.640 -3.940 RESID 32 (G): CA 43.200 43.200 46.885 -3.685 RESID 32 (G): H 8.230 8.230 8.098 0.132 RESID 33 (H): N 115.400 115.400 119.199 -3.799 RESID 33 (H): HA 4.430 4.430 4.549 -0.119 RESID 33 (H): C 170.100 170.100 174.529 -4.429 RESID 33 (H): CA 53.400 53.400 56.357 -2.957 RESID 33 (H): CB 25.500 25.500 30.201 -4.701 RESID 33 (H): H 7.030 7.030 7.793 -0.763 RESID 34 (N): N 114.000 114.000 116.911 -2.911 RESID 34 (N): HA 4.330 4.330 4.317 0.013 RESID 34 (N): C 172.000 172.000 175.252 -3.252 RESID 34 (N): CA 52.100 52.100 53.745 -1.645 RESID 34 (N): CB 34.000 34.000 36.766 -2.766 RESID 34 (N): H 7.680 7.680 7.941 -0.261 RESID 35 (L): N 115.700 115.700 118.266 -2.566 RESID 35 (L): HA 4.250 4.250 4.186 0.064 RESID 35 (L): C 174.900 174.900 176.735 -1.835 RESID 35 (L): CA 51.300 51.300 55.803 -4.503 RESID 35 (L): CB 39.200 39.200 42.459 -3.259 RESID 35 (L): H 7.970 7.970 7.724 0.246 RESID 36 (D): N 120.200 120.200 125.089 -4.889 RESID 36 (D): HA 4.430 4.430 4.649 -0.219 RESID 36 (D): C 171.100 171.100 175.018 -3.918 RESID 36 (D): CA 51.000 51.000 55.033 -4.033 RESID 36 (D): CB 36.200 36.200 39.561 -3.361 RESID 36 (D): H 8.580 8.580 8.630 -0.050 RESID 37 (M): N 123.000 123.000 118.141 4.859 RESID 37 (M): HA 4.280 4.280 4.862 -0.582 RESID 37 (M): C 171.200 171.200 174.128 -2.928 RESID 37 (M): CA 52.800 52.800 54.859 -2.059 RESID 37 (M): CB 33.000 33.000 36.300 -3.300 RESID 37 (M): H 7.690 7.690 7.928 -0.238 RESID 38 (E): N 126.800 126.800 123.672 3.128 RESID 38 (E): HA 4.290 4.290 4.651 -0.361 RESID 38 (E): C 174.300 174.300 174.995 -0.695 RESID 38 (E): CA 53.200 53.200 55.409 -2.209 RESID 38 (E): CB 29.400 29.400 29.607 -0.207 RESID 38 (E): H 8.940 8.940 8.932 0.008 RESID 39 (G): N 112.500 112.500 110.309 2.191 RESID 39 (G): C 171.100 171.100 172.717 -1.617 RESID 39 (G): CA 42.400 42.400 45.460 -3.060 RESID 40 (A): N 120.600 120.600 127.101 -6.501 RESID 51 (H): C 170.700 170.700 174.791 -4.091 RESID 51 (H): CA 52.800 52.800 55.981 -3.181 RESID 51 (H): CB 27.700 27.700 29.825 -2.125 RESID 52 (V): N 119.100 119.100 121.308 -2.208 RESID 52 (V): HA 4.610 4.610 5.028 -0.418 RESID 52 (V): C 170.100 170.100 174.041 -3.941 RESID 52 (V): CA 56.700 56.700 59.402 -2.702 RESID 52 (V): CB 33.800 33.800 34.808 -1.008 RESID 52 (V): H 9.400 9.400 8.511 0.889 RESID 53 (I): N 121.900 121.900 121.320 0.580 RESID 53 (I): HA 4.010 4.010 4.758 -0.748 RESID 53 (I): C 174.400 174.400 173.728 0.672 RESID 53 (I): CA 58.700 58.700 58.308 0.392 RESID 53 (I): CB 36.300 36.300 41.531 -5.231 RESID 53 (I): H 8.690 8.690 8.746 -0.056 RESID 54 (V): N 129.700 129.700 127.465 2.235 RESID 54 (V): HA 3.870 3.870 4.734 -0.864 RESID 54 (V): C 172.500 172.500 174.741 -2.241 RESID 54 (V): CA 60.900 60.900 59.612 1.288 RESID 54 (V): CB 29.600 29.600 35.070 -5.470 RESID 54 (V): H 8.320 8.320 8.825 -0.505 RESID 55 (D): N 129.000 129.000 127.139 1.861 RESID 55 (D): HA 4.590 4.590 4.695 -0.105 RESID 55 (D): C 173.700 173.700 175.268 -1.568 RESID 55 (D): CA 50.700 50.700 53.882 -3.182 RESID 55 (D): CB 40.500 40.500 42.095 -1.595 RESID 55 (D): H 8.150 8.150 8.202 -0.052 RESID 56 (P): HA 4.170 4.170 4.382 -0.212 RESID 56 (P): C 174.900 174.900 177.138 -2.238 RESID 56 (P): CA 63.000 63.000 64.624 -1.624 RESID 56 (P): CB 29.400 29.400 31.703 -2.303 RESID 57 (D): N 117.200 117.200 116.558 0.642 RESID 57 (D): HA 4.370 4.370 4.444 -0.074 RESID 57 (D): C 174.100 174.100 176.686 -2.586 RESID 57 (D): CA 53.700 53.700 56.365 -2.665 RESID 57 (D): CB 36.800 36.800 41.439 -4.639 RESID 57 (D): H 9.110 9.110 8.812 0.298 RESID 58 (Y): N 115.700 115.700 116.050 -0.350 RESID 58 (Y): HA 4.360 4.360 4.579 -0.219 RESID 58 (Y): C 173.200 173.200 177.040 -3.840 RESID 58 (Y): CA 56.700 56.700 57.989 -1.289 RESID 58 (Y): CB 38.900 38.900 39.797 -0.897 RESID 58 (Y): H 8.200 8.200 7.820 0.380 RESID 59 (Y): N 119.800 119.800 120.876 -1.076 RESID 59 (Y): HA 3.780 3.780 4.317 -0.537 RESID 59 (Y): CA 60.100 60.100 59.456 0.643 RESID 59 (Y): CB 36.400 36.400 38.791 -2.391 RESID 59 (Y): H 7.420 7.420 7.988 -0.568 RESID 60 (D): N 115.300 115.300 119.261 -3.961 RESID 60 (D): HA 4.360 4.360 4.370 -0.010 RESID 60 (D): C 173.100 173.100 176.502 -3.402 RESID 60 (D): CA 53.400 53.400 56.263 -2.863 RESID 60 (D): CB 37.500 37.500 40.495 -2.995 RESID 60 (D): H 8.450 8.450 8.756 -0.306 RESID 61 (A): N 120.100 120.100 120.634 -0.534 RESID 61 (A): HA 4.180 4.180 4.357 -0.177 RESID 61 (A): C 175.000 175.000 177.275 -2.275 RESID 61 (A): CA 49.300 49.300 52.214 -2.914 RESID 61 (A): CB 16.200 16.200 19.496 -3.296 RESID 61 (A): H 7.310 7.310 7.986 -0.676 RESID 62 (L): N 118.000 118.000 122.004 -4.004 RESID 62 (L): HA 4.290 4.290 4.605 -0.315 RESID 62 (L): C 171.800 171.800 175.255 -3.455 RESID 62 (L): CA 50.100 50.100 53.101 -3.001 RESID 62 (L): CB 38.700 38.700 41.807 -3.107 RESID 62 (L): H 6.780 6.780 7.512 -0.732 RESID 63 (P): HA 4.320 4.320 4.554 -0.234 RESID 63 (P): C 173.500 173.500 176.122 -2.622 RESID 63 (P): CA 59.700 59.700 62.133 -2.433 RESID 63 (P): CB 28.500 28.500 32.435 -3.936 RESID 64 (E): N 124.200 124.200 118.701 5.499 RESID 64 (E): HA 4.180 4.180 4.614 -0.434 RESID 64 (E): C 172.300 172.300 174.956 -2.656 RESID 64 (E): CA 52.500 52.500 54.547 -2.047 RESID 64 (E): CB 25.800 25.800 30.369 -4.569 RESID 64 (E): H 8.550 8.550 8.445 0.105 RESID 65 (P): HA 4.200 4.200 4.691 -0.491 RESID 65 (P): C 174.600 174.600 175.966 -1.366 RESID 65 (P): CA 60.600 60.600 61.929 -1.329 RESID 65 (P): CB 28.500 28.500 33.481 -4.981 RESID 66 (E): N 123.000 123.000 120.040 2.960 RESID 66 (E): HA 4.330 4.330 4.162 0.168 RESID 66 (E): C 174.200 174.200 177.633 -3.433 RESID 66 (E): CA 52.500 52.500 56.760 -4.260 RESID 66 (E): CB 27.300 27.300 30.564 -3.264 RESID 66 (E): H 8.950 8.950 8.891 0.059 RESID 67 (D): N 120.500 120.500 121.200 -0.700 RESID 67 (D): HA 4.240 4.240 4.564 -0.324 RESID 67 (D): C 174.900 174.900 178.212 -3.312 RESID 67 (D): CA 55.400 55.400 57.375 -1.975 RESID 67 (D): CB 37.500 37.500 40.902 -3.402 RESID 67 (D): H 8.710 8.710 8.776 -0.066 RESID 68 (D): N 116.700 116.700 116.858 -0.158 RESID 68 (D): HA 4.240 4.240 4.527 -0.287 RESID 68 (D): C 175.500 175.500 177.334 -1.834 RESID 68 (D): CA 54.300 54.300 55.848 -1.548 RESID 68 (D): CB 36.500 36.500 40.892 -4.391 RESID 68 (D): H 8.430 8.430 8.649 -0.219 RESID 69 (E): N 122.700 122.700 119.617 3.083 RESID 69 (E): HA 4.150 4.150 4.133 0.017 RESID 69 (E): C 175.200 175.200 178.466 -3.266 RESID 69 (E): CA 56.200 56.200 58.993 -2.793 RESID 69 (E): CB 26.000 26.000 30.384 -4.384 RESID 69 (E): H 7.390 7.390 7.806 -0.416 RESID 70 (N): N 118.600 118.600 117.548 1.052 RESID 70 (N): HA 4.360 4.360 4.492 -0.132 RESID 70 (N): C 175.200 175.200 176.780 -1.580 RESID 70 (N): CA 53.700 53.700 55.407 -1.707 RESID 70 (N): CB 34.800 34.800 37.986 -3.186 RESID 70 (N): H 8.010 8.010 8.586 -0.576 RESID 71 (D): N 119.300 119.300 118.695 0.605 RESID 71 (D): HA 4.250 4.250 4.669 -0.419 RESID 71 (D): C 176.000 176.000 177.348 -1.348 RESID 71 (D): CA 54.600 54.600 55.092 -0.492 RESID 71 (D): CB 37.200 37.200 40.829 -3.629 RESID 71 (D): H 8.250 8.250 7.581 0.669 RESID 72 (M): N 117.400 117.400 117.748 -0.348 RESID 72 (M): HA 4.370 4.370 4.180 0.190 RESID 72 (M): C 177.800 177.800 177.730 0.070 RESID 72 (M): CA 53.700 53.700 57.200 -3.500 RESID 72 (M): CB 32.400 32.400 32.372 0.028 RESID 72 (M): H 7.240 7.240 7.594 -0.354 RESID 73 (L): N 122.600 122.600 119.313 3.287 RESID 73 (L): HA 3.760 3.760 4.453 -0.693 RESID 73 (L): C 175.700 175.700 179.677 -3.977 RESID 73 (L): CA 54.900 54.900 56.852 -1.952 RESID 73 (L): CB 38.100 38.100 41.684 -3.584 RESID 73 (L): H 8.680 8.680 7.643 1.037 RESID 74 (D): N 115.500 115.500 118.923 -3.423 RESID 74 (D): HA 4.340 4.340 4.352 -0.012 RESID 74 (D): C 174.700 174.700 177.369 -2.669 RESID 74 (D): CA 54.300 54.300 56.967 -2.667 RESID 74 (D): CB 38.200 38.200 40.979 -2.779 RESID 74 (D): H 7.490 7.490 7.771 -0.281 RESID 75 (L): N 116.300 116.300 116.306 -0.006 RESID 75 (L): HA 4.300 4.300 4.348 -0.048 RESID 75 (L): C 174.500 174.500 176.859 -2.359 RESID 75 (L): CA 51.300 51.300 54.635 -3.334 RESID 75 (L): CB 39.600 39.600 42.250 -2.650 RESID 75 (L): H 6.980 6.980 7.435 -0.455 RESID 76 (A): N 123.900 123.900 122.206 1.694 RESID 76 (A): HA 4.100 4.100 4.263 -0.163 RESID 76 (A): C 174.500 174.500 176.677 -2.177 RESID 76 (A): CA 49.500 49.500 51.833 -2.333 RESID 76 (A): CB 15.400 15.400 19.979 -4.579 RESID 76 (A): H 7.690 7.690 7.466 0.224 RESID 77 (Y): N 122.100 122.100 123.341 -1.241 RESID 77 (Y): HA 4.430 4.430 4.315 0.115 RESID 77 (Y): C 174.400 174.400 176.923 -2.523 RESID 77 (Y): CA 54.900 54.900 58.998 -4.098 RESID 77 (Y): CB 35.700 35.700 39.244 -3.544 RESID 77 (Y): H 8.040 8.040 8.252 -0.212 RESID 78 (G): N 114.000 114.000 114.390 -0.390 RESID 78 (G): C 171.700 171.700 173.872 -2.172 RESID 78 (G): CA 43.800 43.800 44.734 -0.934 RESID 78 (G): H 8.460 8.460 7.865 0.595 RESID 79 (L): N 119.000 119.000 120.072 -1.072 RESID 79 (L): HA 3.790 3.790 4.349 -0.559 RESID 79 (L): C 173.900 173.900 176.923 -3.023 RESID 79 (L): CA 54.000 54.000 54.865 -0.865 RESID 79 (L): CB 39.900 39.900 42.833 -2.933 RESID 79 (L): H 7.110 7.110 8.012 -0.902 RESID 80 (T): N 118.200 118.200 119.422 -1.222 RESID 80 (T): HA 4.860 4.860 4.454 0.406 RESID 80 (T): C 173.300 173.300 175.592 -2.292 RESID 80 (T): CA 57.600 57.600 60.585 -2.985 RESID 80 (T): CB 71.000 71.000 69.957 1.043 RESID 80 (T): H 9.220 9.220 8.136 1.084 RESID 81 (E): N 118.000 118.000 119.699 -1.699 RESID 81 (E): HA 4.110 4.110 4.127 -0.017 RESID 81 (E): C 173.900 173.900 176.595 -2.695 RESID 81 (E): CA 55.400 55.400 58.331 -2.931 RESID 81 (E): CB 26.700 26.700 29.488 -2.788 RESID 81 (E): H 9.040 9.040 8.759 0.281 RESID 82 (T): N 106.500 106.500 105.494 1.006 RESID 82 (T): HA 3.950 3.950 3.522 0.428 RESID 82 (T): C 171.700 171.700 173.035 -1.335 RESID 82 (T): CA 56.800 56.800 60.064 -3.264 RESID 82 (T): CB 63.800 63.800 68.696 -4.896 RESID 82 (T): H 7.670 7.670 7.394 0.276 RESID 83 (S): N 121.400 121.400 119.047 2.353 RESID 83 (S): HA 5.080 5.080 4.245 0.835 RESID 83 (S): C 170.900 170.900 174.257 -3.357 RESID 83 (S): CA 59.000 59.000 59.291 -0.291 RESID 83 (S): CB 61.700 61.700 63.524 -1.824 RESID 83 (S): H 6.940 6.940 7.628 -0.688 RESID 84 (R): N 119.000 119.000 128.461 -9.461 RESID 84 (R): HA 4.870 4.870 4.701 0.169 RESID 84 (R): C 172.400 172.400 174.835 -2.435 RESID 84 (R): CA 49.300 49.300 54.138 -4.838 RESID 84 (R): CB 32.400 32.400 33.238 -0.838 RESID 84 (R): H 9.300 9.300 8.554 0.746 RESID 85 (L): N 120.600 120.600 119.637 0.963 RESID 85 (L): HA 3.780 3.780 5.244 -1.464 RESID 85 (L): CA 53.700 53.700 53.888 -0.188 RESID 85 (L): CB 40.000 40.000 42.681 -2.681 RESID 85 (L): H 9.430 9.430 8.476 0.954 RESID 88 (Q): HA 4.430 4.430 4.430 0.000 RESID 88 (Q): C 172.500 172.500 175.018 -2.518 RESID 88 (Q): CA 51.000 51.000 55.664 -4.664 RESID 88 (Q): CB 27.000 27.000 28.353 -1.353 RESID 89 (I): N 118.700 118.700 118.601 0.099 RESID 89 (I): HA 4.200 4.200 4.401 -0.201 RESID 89 (I): C 171.000 171.000 173.081 -2.081 RESID 89 (I): CA 57.000 57.000 59.760 -2.760 RESID 89 (I): CB 36.300 36.300 40.324 -4.024 RESID 89 (I): H 6.960 6.960 7.568 -0.608 RESID 90 (K): N 124.100 124.100 123.448 0.652 RESID 90 (K): HA 4.450 4.450 5.017 -0.567 RESID 90 (K): C 173.500 173.500 175.009 -1.509 RESID 90 (K): CA 51.500 51.500 54.121 -2.621 RESID 90 (K): CB 31.900 31.900 35.281 -3.381 RESID 90 (K): H 8.320 8.320 8.165 0.155 RESID 91 (M): N 118.300 118.300 120.412 -2.112 RESID 91 (M): HA 4.330 4.330 4.639 -0.309 RESID 91 (M): C 174.300 174.300 176.114 -1.814 RESID 91 (M): CA 51.800 51.800 55.497 -3.697 RESID 91 (M): CB 27.200 27.200 32.128 -4.928 RESID 91 (M): H 8.620 8.620 8.902 -0.282 RESID 92 (S): N 116.600 116.600 116.004 0.596 RESID 92 (S): HA 4.610 4.610 4.732 -0.122 RESID 92 (S): C 171.300 171.300 175.111 -3.811 RESID 92 (S): CA 54.000 54.000 57.070 -3.070 RESID 92 (S): CB 63.700 63.700 65.581 -1.881 RESID 92 (S): H 6.980 6.980 8.068 -1.088 RESID 93 (K): N 121.700 121.700 119.952 1.748 RESID 93 (K): HA 3.970 3.970 4.044 -0.074 RESID 93 (K): C 175.200 175.200 177.397 -2.197 RESID 93 (K): CA 56.700 56.700 59.001 -2.301 RESID 93 (K): CB 29.100 29.100 31.770 -2.670 RESID 93 (K): H 9.270 9.270 8.933 0.337 RESID 94 (D): N 116.600 116.600 120.426 -3.826 RESID 94 (D): HA 4.360 4.360 4.530 -0.170 RESID 94 (D): C 174.300 174.300 177.216 -2.916 RESID 94 (D): CA 53.700 53.700 56.734 -3.034 RESID 94 (D): CB 37.900 37.900 41.411 -3.511 RESID 94 (D): H 8.040 8.040 7.653 0.387 RESID 95 (I): N 108.900 108.900 112.380 -3.480 RESID 95 (I): HA 4.660 4.660 4.450 0.210 RESID 95 (I): C 170.600 170.600 174.829 -4.229 RESID 95 (I): CA 57.300 57.300 60.030 -2.730 RESID 95 (I): CB 35.200 35.200 38.380 -3.180 RESID 95 (I): H 7.280 7.280 7.703 -0.423 RESID 96 (D): N 119.700 119.700 122.805 -3.105 RESID 96 (D): HA 4.180 4.180 4.482 -0.302 RESID 96 (D): C 174.900 174.900 176.658 -1.758 RESID 96 (D): CA 53.700 53.700 55.188 -1.488 RESID 96 (D): CB 39.000 39.000 39.855 -0.855 RESID 96 (D): H 6.960 6.960 7.676 -0.716 RESID 97 (G): N 118.500 118.500 114.000 4.500 RESID 97 (G): C 170.500 170.500 173.996 -3.496 RESID 97 (G): CA 42.300 42.300 44.335 -2.035 RESID 97 (G): H 9.260 9.260 8.409 0.851 RESID 98 (I): N 121.300 121.300 120.941 0.359 RESID 98 (I): HA 4.600 4.600 2.235 2.365 RESID 98 (I): CA 58.600 58.600 61.961 -3.361 RESID 98 (I): CB 34.700 34.700 38.593 -3.893 RESID 98 (I): H 7.660 7.660 8.006 -0.346 RESID 99 (R): HA 5.350 5.350 5.193 0.157 RESID 99 (R): C 172.200 172.200 175.151 -2.951 RESID 99 (R): CA 50.100 50.100 54.351 -4.251 RESID 99 (R): CB 30.500 30.500 33.202 -2.702 RESID 100 (V): N 115.100 115.100 116.939 -1.839 RESID 100 (V): HA 4.820 4.820 5.134 -0.314 RESID 100 (V): C 169.600 169.600 173.527 -3.927 RESID 100 (V): CA 55.200 55.200 59.664 -4.464 RESID 100 (V): CB 32.100 32.100 36.100 -4.000 RESID 100 (V): H 8.440 8.440 8.815 -0.375 RESID 101 (A): N 123.500 123.500 122.353 1.147 RESID 101 (A): HA 5.310 5.310 4.929 0.381 RESID 101 (A): C 174.400 174.400 175.942 -1.542 RESID 101 (A): CA 47.000 47.000 49.817 -2.817 RESID 101 (A): CB 18.800 18.800 21.454 -2.654 RESID 101 (A): H 9.070 9.070 8.767 0.303 RESID 102 (L): N 120.600 120.600 119.987 0.613 RESID 102 (L): HA 4.570 4.570 4.994 -0.424 RESID 102 (L): C 171.900 171.900 174.868 -2.968 RESID 102 (L): CA 53.000 53.000 51.452 1.548 RESID 102 (L): CB 37.900 37.900 45.139 -7.239 RESID 102 (L): H 8.230 8.230 8.601 -0.371 RESID 103 (P): HA 4.290 4.290 4.688 -0.398 RESID 103 (P): C 173.400 173.400 177.017 -3.617 RESID 103 (P): CA 59.600 59.600 62.491 -2.891 RESID 103 (P): CB 29.200 29.200 32.787 -3.587 RESID 104 (Q): N 122.000 122.000 120.926 1.074 RESID 105 (M): C 172.800 172.800 175.293 -2.493 RESID 105 (M): CA 52.200 52.200 55.681 -3.481 RESID 105 (M): CB 31.300 31.300 32.929 -1.629 RESID 106 (T): N 114.500 114.500 125.037 -10.537 RESID 106 (T): HA 4.370 4.370 4.348 0.022 RESID 106 (T): C 170.700 170.700 174.157 -3.457 RESID 106 (T): CA 58.500 58.500 62.982 -4.482 RESID 106 (T): CB 67.900 67.900 68.284 -0.384 RESID 106 (T): H 8.220 8.220 8.500 -0.280 RESID 107 (R): N 122.800 122.800 125.913 -3.113 RESID 107 (R): HA 4.240 4.240 4.573 -0.333 RESID 107 (R): C 172.400 172.400 175.114 -2.714 RESID 107 (R): CA 53.000 53.000 55.240 -2.240 RESID 107 (R): CB 27.100 27.100 33.128 -6.028 RESID 107 (R): H 8.220 8.220 7.892 0.328 RESID 108 (N): N 121.900 121.900 118.315 3.585 RESID 108 (N): HA 4.420 4.420 4.766 -0.346 RESID 108 (N): C 174.200 174.200 173.534 0.666 RESID 108 (N): CA 51.800 51.800 53.819 -2.019 RESID 108 (N): CB 36.400 36.400 40.739 -4.339 RESID 108 (N): H 8.320 8.320 8.716 -0.396 RESID 109 (V): N 121.200 121.200 118.486 2.714 RESID 109 (V): C 173.000 173.000 174.351 -1.351 RESID 109 (V): CA 60.400 60.400 63.592 -3.192 RESID 109 (V): CB 30.400 30.400 31.411 -1.011 RESID 109 (V): H 8.450 8.450 7.964 0.486 RESID 110 (N): N 121.200 121.200 121.970 -0.770 RESID 110 (N): C 172.100 172.100 175.455 -3.355 RESID 110 (N): CA 50.400 50.400 52.027 -1.627 RESID 110 (N): CB 36.200 36.200 39.578 -3.377 RESID 111 (N): N 119.500 119.500 115.734 3.766 RESID 111 (N): C 172.200 172.200 174.295 -2.095 RESID 111 (N): CA 50.700 50.700 54.076 -3.376 RESID 111 (N): CB 36.200 36.200 37.802 -1.602 RESID 112 (N): N 118.800 118.800 116.471 2.329 RESID 112 (N): HA 4.580 4.580 4.570 0.010 RESID 112 (N): C 172.000 172.000 174.585 -2.585 RESID 112 (N): CA 50.600 50.600 53.676 -3.076 RESID 112 (N): CB 36.300 36.300 39.209 -2.909 RESID 113 (D): N 120.000 120.000 119.262 0.738 RESID 113 (D): HA 4.440 4.440 4.442 -0.002 RESID 113 (D): C 173.000 173.000 176.304 -3.304 RESID 113 (D): CA 51.600 51.600 53.304 -1.704 RESID 113 (D): CB 38.100 38.100 41.497 -3.397 RESID 113 (D): H 8.060 8.060 7.869 0.191 RESID 114 (F): N 120.000 120.000 116.269 3.731 RESID 114 (F): HA 4.610 4.610 4.150 0.460 RESID 114 (F): C 172.300 172.300 174.984 -2.684 RESID 114 (F): CA 54.900 54.900 58.891 -3.991 RESID 114 (F): CB 36.500 36.500 37.194 -0.694 RESID 114 (F): H 8.000 8.000 8.220 -0.220 N HA C CA CB H RESID 3 (E): -2.795 -0.211 -2.617 -1.369 -2.779 -0.032 RESID 4 (L): -2.152 -0.264 -1.993 -3.330 -3.825 0.402 RESID 5 (K): -1.604 -0.002 -2.094 -2.299 -3.602 0.298 RESID 6 (I): -5.264 -0.491 -3.576 -3.637 -3.413 -0.714 RESID 7 (T): -2.398 0.112 -3.633 -2.833 -0.952 -0.024 RESID 8 (F): 0.420 -0.511 -2.619 -1.455 -2.380 -0.012 RESID 9 (I): 1.689 -0.188 -2.303 -2.611 -4.035 1.008 RESID 10 (L): 1.331 -0.160 -2.153 -2.094 -5.027 0.222 RESID 11 (K): -3.070 -0.121 -3.730 -1.838 -3.451 -0.270 RESID 12 (D): -2.411 -0.084 -2.396 -3.672 -3.888 -0.406 RESID 13 (G): 1.741 ----- -2.748 -2.820 ----- 0.489 RESID 14 (S): 2.626 -0.075 -4.607 -2.007 -2.745 0.284 RESID 15 (Q): -4.184 0.431 -2.561 -3.261 -2.039 -0.178 RESID 16 (K): -1.341 -0.176 -3.033 -3.249 -1.817 -0.138 RESID 17 (T): 1.233 0.153 -2.913 -1.532 -2.139 -0.116 RESID 18 (Y): -0.491 0.026 -0.312 -2.038 -3.773 -0.082 RESID 19 (E): ----- ----- -1.224 -2.825 -3.286 ----- RESID 20 (V): -3.904 0.196 -2.775 -3.304 -2.512 0.203 RESID 21 (C): -0.986 -0.052 -3.203 -1.762 -3.648 0.233 RESID 22 (E): -0.807 -0.538 -2.676 -2.380 -2.499 -0.162 RESID 23 (G): 0.060 ----- -3.451 -2.837 ----- -0.315 RESID 24 (E): -2.224 -0.006 -1.376 -2.917 -2.124 -0.573 RESID 25 (T): -3.722 0.606 -2.572 -3.999 -2.269 0.769 RESID 26 (I): -5.218 -0.239 -2.792 -1.857 -4.725 -0.865 RESID 27 (L): -3.457 -0.195 -4.571 -3.857 -1.553 -1.774 RESID 28 (D): 0.913 -0.189 -1.266 -3.593 -3.719 -0.703 RESID 29 (I): 1.607 -0.273 -1.815 -2.358 -1.543 0.233 RESID 30 (A): -1.077 -0.372 -2.239 -2.772 -1.255 -0.281 RESID 31 (Q): -1.210 0.060 -1.454 -1.957 -3.333 0.014 RESID 32 (G): 0.338 ----- -3.940 -3.685 ----- 0.132 RESID 33 (H): -3.799 -0.119 -4.429 -2.957 -4.701 -0.763 RESID 34 (N): -2.911 0.013 -3.252 -1.645 -2.766 -0.261 RESID 35 (L): -2.566 0.064 -1.835 -4.503 -3.259 0.246 RESID 36 (D): -4.889 -0.219 -3.918 -4.033 -3.361 -0.050 RESID 37 (M): 4.859 -0.582 -2.928 -2.059 -3.300 -0.238 RESID 38 (E): 3.128 -0.361 -0.695 -2.209 -0.207 0.008 RESID 39 (G): 2.191 ----- -1.617 -3.060 ----- ----- RESID 40 (A): -6.501 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -4.091 -3.181 -2.125 ----- RESID 52 (V): -2.208 -0.418 -3.941 -2.702 -1.008 0.889 RESID 53 (I): 0.580 -0.748 0.672 0.392 -5.231 -0.056 RESID 54 (V): 2.235 -0.864 -2.241 1.288 -5.470 -0.505 RESID 55 (D): 1.861 -0.105 -1.568 -3.182 -1.595 -0.052 RESID 56 (P): ----- -0.212 -2.238 -1.624 -2.303 ----- RESID 57 (D): 0.642 -0.074 -2.586 -2.665 -4.639 0.298 RESID 58 (Y): -0.350 -0.219 -3.840 -1.289 -0.897 0.380 RESID 59 (Y): -1.076 -0.537 ----- 0.643 -2.391 -0.568 RESID 60 (D): -3.961 -0.010 -3.402 -2.863 -2.995 -0.306 RESID 61 (A): -0.534 -0.177 -2.275 -2.914 -3.296 -0.676 RESID 62 (L): -4.004 -0.315 -3.455 -3.001 -3.107 -0.732 RESID 63 (P): ----- -0.234 -2.622 -2.433 -3.936 ----- RESID 64 (E): 5.499 -0.434 -2.656 -2.047 -4.569 0.105 RESID 65 (P): ----- -0.491 -1.366 -1.329 -4.981 ----- RESID 66 (E): 2.960 0.168 -3.433 -4.260 -3.264 0.059 RESID 67 (D): -0.700 -0.324 -3.312 -1.975 -3.402 -0.066 RESID 68 (D): -0.158 -0.287 -1.834 -1.548 -4.391 -0.219 RESID 69 (E): 3.083 0.017 -3.266 -2.793 -4.384 -0.416 RESID 70 (N): 1.052 -0.132 -1.580 -1.707 -3.186 -0.576 RESID 71 (D): 0.605 -0.419 -1.348 -0.492 -3.629 0.669 RESID 72 (M): -0.348 0.190 0.070 -3.500 0.028 -0.354 RESID 73 (L): 3.287 -0.693 -3.977 -1.952 -3.584 1.037 RESID 74 (D): -3.423 -0.012 -2.669 -2.667 -2.779 -0.281 RESID 75 (L): -0.006 -0.048 -2.359 -3.334 -2.650 -0.455 RESID 76 (A): 1.694 -0.163 -2.177 -2.333 -4.579 0.224 RESID 77 (Y): -1.241 0.115 -2.523 -4.098 -3.544 -0.212 RESID 78 (G): -0.390 ----- -2.172 -0.934 ----- 0.595 RESID 79 (L): -1.072 -0.559 -3.023 -0.865 -2.933 -0.902 RESID 80 (T): -1.222 0.406 -2.292 -2.985 1.043 1.084 RESID 81 (E): -1.699 -0.017 -2.695 -2.931 -2.788 0.281 RESID 82 (T): 1.006 0.428 -1.335 -3.264 -4.896 0.276 RESID 83 (S): 2.353 0.835 -3.357 -0.291 -1.824 -0.688 RESID 84 (R): -9.461 0.169 -2.435 -4.838 -0.838 0.746 RESID 85 (L): 0.963 -1.464 ----- -0.188 -2.681 0.954 RESID 88 (Q): ----- 0.000 -2.518 -4.664 -1.353 ----- RESID 89 (I): 0.099 -0.201 -2.081 -2.760 -4.024 -0.608 RESID 90 (K): 0.652 -0.567 -1.509 -2.621 -3.381 0.155 RESID 91 (M): -2.112 -0.309 -1.814 -3.697 -4.928 -0.282 RESID 92 (S): 0.596 -0.122 -3.811 -3.070 -1.881 -1.088 RESID 93 (K): 1.748 -0.074 -2.197 -2.301 -2.670 0.337 RESID 94 (D): -3.826 -0.170 -2.916 -3.034 -3.511 0.387 RESID 95 (I): -3.480 0.210 -4.229 -2.730 -3.180 -0.423 RESID 96 (D): -3.105 -0.302 -1.758 -1.488 -0.855 -0.716 RESID 97 (G): 4.500 ----- -3.496 -2.035 ----- 0.851 RESID 98 (I): 0.359 2.365 ----- -3.361 -3.893 -0.346 RESID 99 (R): ----- 0.157 -2.951 -4.251 -2.702 ----- RESID 100 (V): -1.839 -0.314 -3.927 -4.464 -4.000 -0.375 RESID 101 (A): 1.147 0.381 -1.542 -2.817 -2.654 0.303 RESID 102 (L): 0.613 -0.424 -2.968 1.548 -7.239 -0.371 RESID 103 (P): ----- -0.398 -3.617 -2.891 -3.587 ----- RESID 104 (Q): 1.074 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -2.493 -3.481 -1.629 ----- RESID 106 (T): -10.537 0.022 -3.457 -4.482 -0.384 -0.280 RESID 107 (R): -3.113 -0.333 -2.714 -2.240 -6.028 0.328 RESID 108 (N): 3.585 -0.346 0.666 -2.019 -4.339 -0.396 RESID 109 (V): 2.714 ----- -1.351 -3.192 -1.011 0.486 RESID 110 (N): -0.770 ----- -3.355 -1.627 -3.377 ----- RESID 111 (N): 3.766 ----- -2.095 -3.376 -1.602 ----- RESID 112 (N): 2.329 0.010 -2.585 -3.076 -2.909 ----- RESID 113 (D): 0.738 -0.002 -3.304 -1.704 -3.397 0.191 RESID 114 (F): 3.731 0.460 -2.684 -3.991 -0.694 -0.220 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 91 Average Difference: 0.572 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 95 Average Difference: 0.095 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 2.760 ppm Count: 96 Average Difference: 2.559 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 2.805 ppm Count: 99 Average Difference: 2.535 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 3.307 ppm Count: 93 Average Difference: 2.994 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 85 Average Difference: 0.058 +/- 0.521 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.389 -0.149 RESID 2 (E): C 173.400 173.400 176.638 -3.238 RESID 2 (E): CA 53.600 53.600 56.511 -2.911 RESID 2 (E): CB 27.000 27.000 29.898 -2.897 RESID 3 (E): N 121.100 121.100 120.857 0.243 RESID 3 (E): HA 4.380 4.380 4.229 0.151 RESID 3 (E): C 173.000 173.000 177.129 -4.129 RESID 3 (E): CA 54.400 54.400 58.695 -4.295 RESID 3 (E): CB 27.100 27.100 30.427 -3.327 RESID 3 (E): H 8.510 8.510 8.463 0.047 RESID 4 (L): N 122.500 122.500 116.103 6.397 RESID 4 (L): HA 4.550 4.550 4.806 -0.256 RESID 4 (L): C 173.000 173.000 174.795 -1.795 RESID 4 (L): CA 50.500 50.500 53.181 -2.681 RESID 4 (L): CB 41.700 41.700 46.139 -4.439 RESID 4 (L): H 8.470 8.470 7.854 0.616 RESID 5 (K): N 119.200 119.200 118.785 0.415 RESID 5 (K): HA 5.420 5.420 5.345 0.075 RESID 5 (K): C 172.300 172.300 174.420 -2.120 RESID 5 (K): CA 52.300 52.300 54.651 -2.351 RESID 5 (K): CB 33.000 33.000 36.838 -3.838 RESID 5 (K): H 8.580 8.580 8.244 0.336 RESID 6 (I): N 116.900 116.900 120.791 -3.891 RESID 6 (I): HA 4.110 4.110 4.544 -0.434 RESID 6 (I): C 169.800 169.800 173.278 -3.478 RESID 6 (I): CA 55.500 55.500 59.374 -3.874 RESID 6 (I): CB 38.000 38.000 41.407 -3.407 RESID 6 (I): H 8.180 8.180 8.845 -0.665 RESID 7 (T): N 122.800 122.800 125.157 -2.357 RESID 7 (T): HA 5.220 5.220 5.055 0.165 RESID 7 (T): C 169.900 169.900 173.408 -3.508 RESID 7 (T): CA 58.400 58.400 61.144 -2.744 RESID 7 (T): CB 68.700 68.700 69.808 -1.108 RESID 7 (T): H 8.580 8.580 8.521 0.059 RESID 8 (F): N 124.100 124.100 124.379 -0.279 RESID 8 (F): HA 5.150 5.150 5.572 -0.422 RESID 8 (F): C 172.300 172.300 174.965 -2.665 RESID 8 (F): CA 53.600 53.600 55.009 -1.409 RESID 8 (F): CB 40.100 40.100 41.875 -1.775 RESID 8 (F): H 9.300 9.300 9.466 -0.166 RESID 9 (I): N 122.600 122.600 123.008 -0.408 RESID 9 (I): HA 4.580 4.580 4.801 -0.221 RESID 9 (I): C 173.600 173.600 176.077 -2.477 RESID 9 (I): CA 58.200 58.200 60.496 -2.296 RESID 9 (I): CB 34.500 34.500 37.581 -3.081 RESID 9 (I): H 9.150 9.150 8.796 0.354 RESID 10 (L): N 126.500 126.500 128.041 -1.541 RESID 10 (L): HA 4.320 4.320 4.218 0.102 RESID 10 (L): C 176.500 176.500 178.739 -2.239 RESID 10 (L): CA 52.200 52.200 56.008 -3.808 RESID 10 (L): CB 37.500 37.500 42.116 -4.616 RESID 10 (L): H 9.040 9.040 8.952 0.088 RESID 11 (K): N 118.700 118.700 119.862 -1.162 RESID 11 (K): HA 3.960 3.960 4.192 -0.232 RESID 11 (K): C 174.100 174.100 177.615 -3.515 RESID 11 (K): CA 57.400 57.400 58.310 -0.910 RESID 11 (K): CB 28.900 28.900 31.968 -3.068 RESID 11 (K): H 8.610 8.610 8.523 0.087 RESID 12 (D): N 114.400 114.400 118.353 -3.953 RESID 12 (D): HA 4.520 4.520 4.553 -0.033 RESID 12 (D): C 174.500 174.500 177.152 -2.652 RESID 12 (D): CA 50.400 50.400 54.264 -3.864 RESID 12 (D): CB 37.200 37.200 41.308 -4.108 RESID 12 (D): H 7.660 7.660 7.871 -0.211 RESID 13 (G): N 109.100 109.100 107.321 1.779 RESID 13 (G): C 171.600 171.600 174.628 -3.028 RESID 13 (G): CA 42.400 42.400 45.342 -2.942 RESID 13 (G): H 8.130 8.130 8.157 -0.027 RESID 14 (S): N 117.900 117.900 115.918 1.982 RESID 14 (S): HA 4.280 4.280 4.409 -0.129 RESID 14 (S): C 169.000 169.000 173.761 -4.761 RESID 14 (S): CA 56.500 56.500 58.714 -2.214 RESID 14 (S): CB 61.000 61.000 64.015 -3.015 RESID 14 (S): H 8.110 8.110 8.004 0.106 RESID 15 (Q): N 116.200 116.200 120.582 -4.382 RESID 15 (Q): HA 5.660 5.660 5.141 0.519 RESID 15 (Q): C 173.500 173.500 175.978 -2.478 RESID 15 (Q): CA 51.700 51.700 55.099 -3.400 RESID 15 (Q): CB 29.000 29.000 30.626 -1.626 RESID 15 (Q): H 8.310 8.310 8.513 -0.203 RESID 16 (K): N 122.700 122.700 125.547 -2.847 RESID 16 (K): HA 4.330 4.330 4.538 -0.208 RESID 16 (K): C 171.300 171.300 174.356 -3.056 RESID 16 (K): CA 51.900 51.900 54.909 -3.009 RESID 16 (K): CB 34.000 34.000 35.789 -1.789 RESID 16 (K): H 8.780 8.780 8.624 0.156 RESID 17 (T): N 120.100 120.100 118.299 1.801 RESID 17 (T): HA 5.220 5.220 5.031 0.189 RESID 17 (T): C 170.500 170.500 173.442 -2.942 RESID 17 (T): CA 58.700 58.700 60.486 -1.786 RESID 17 (T): CB 67.900 67.900 70.087 -2.187 RESID 17 (T): H 8.170 8.170 8.334 -0.164 RESID 18 (Y): N 125.400 125.400 126.581 -1.181 RESID 18 (Y): HA 4.840 4.840 4.773 0.067 RESID 18 (Y): C 173.600 173.600 174.188 -0.588 RESID 18 (Y): CA 53.300 53.300 55.034 -1.734 RESID 18 (Y): CB 39.100 39.100 41.909 -2.809 RESID 18 (Y): H 9.010 9.010 9.190 -0.180 RESID 19 (E): C 174.200 174.200 175.897 -1.697 RESID 19 (E): CA 52.900 52.900 56.007 -3.107 RESID 19 (E): CB 27.300 27.300 30.683 -3.383 RESID 20 (V): N 118.900 118.900 119.231 -0.331 RESID 20 (V): HA 4.840 4.840 4.669 0.171 RESID 20 (V): C 171.200 171.200 173.879 -2.679 RESID 20 (V): CA 56.600 56.600 59.302 -2.702 RESID 20 (V): CB 32.700 32.700 34.669 -1.969 RESID 20 (V): H 9.170 9.170 8.731 0.439 RESID 21 (C): N 117.300 117.300 118.948 -1.648 RESID 21 (C): HA 4.760 4.760 4.662 0.098 RESID 21 (C): C 171.400 171.400 174.301 -2.901 RESID 21 (C): CA 54.900 54.900 56.473 -1.573 RESID 21 (C): CB 27.200 27.200 29.578 -2.377 RESID 21 (C): H 8.690 8.690 8.392 0.298 RESID 22 (E): N 120.700 120.700 123.038 -2.338 RESID 22 (E): HA 3.410 3.410 4.034 -0.624 RESID 22 (E): C 174.300 174.300 176.917 -2.617 RESID 22 (E): CA 55.100 55.100 58.325 -3.224 RESID 22 (E): CB 26.800 26.800 29.406 -2.606 RESID 22 (E): H 8.530 8.530 8.701 -0.171 RESID 23 (G): N 112.300 112.300 115.826 -3.526 RESID 23 (G): C 171.000 171.000 174.447 -3.447 RESID 23 (G): CA 42.400 42.400 44.842 -2.442 RESID 23 (G): H 8.750 8.750 8.793 -0.043 RESID 24 (E): N 119.200 119.200 121.709 -2.509 RESID 24 (E): HA 4.330 4.330 4.439 -0.109 RESID 24 (E): C 174.400 174.400 176.241 -1.841 RESID 24 (E): CA 54.100 54.100 56.514 -2.414 RESID 24 (E): CB 28.100 28.100 30.154 -2.054 RESID 24 (E): H 7.130 7.130 7.750 -0.620 RESID 25 (T): N 113.600 113.600 117.301 -3.701 RESID 25 (T): HA 5.510 5.510 4.797 0.713 RESID 25 (T): C 173.100 173.100 175.572 -2.472 RESID 25 (T): CA 57.000 57.000 61.475 -4.475 RESID 25 (T): CB 68.700 68.700 70.546 -1.846 RESID 25 (T): H 9.100 9.100 8.383 0.717 RESID 26 (I): N 120.200 120.200 125.564 -5.364 RESID 26 (I): HA 3.630 3.630 3.833 -0.203 RESID 26 (I): C 174.700 174.700 177.503 -2.803 RESID 26 (I): CA 63.700 63.700 65.117 -1.417 RESID 26 (I): CB 33.000 33.000 37.871 -4.871 RESID 26 (I): H 7.860 7.860 8.188 -0.328 RESID 27 (L): N 117.600 117.600 116.823 0.777 RESID 27 (L): HA 3.750 3.750 4.211 -0.461 RESID 27 (L): C 174.000 174.000 178.828 -4.828 RESID 27 (L): CA 54.900 54.900 56.516 -1.616 RESID 27 (L): CB 39.300 39.300 40.065 -0.765 RESID 27 (L): H 6.580 6.580 8.294 -1.714 RESID 28 (D): N 120.000 120.000 121.003 -1.003 RESID 28 (D): HA 4.250 4.250 4.526 -0.276 RESID 28 (D): C 177.900 177.900 178.855 -0.955 RESID 28 (D): CA 55.000 55.000 57.671 -2.671 RESID 28 (D): CB 36.900 36.900 40.871 -3.971 RESID 28 (D): H 7.900 7.900 7.640 0.260 RESID 29 (I): N 122.200 122.200 120.617 1.583 RESID 29 (I): HA 3.740 3.740 3.991 -0.251 RESID 29 (I): C 175.700 175.700 177.509 -1.809 RESID 29 (I): CA 62.100 62.100 64.581 -2.481 RESID 29 (I): CB 36.500 36.500 37.916 -1.416 RESID 29 (I): H 8.380 8.380 8.421 -0.041 RESID 30 (A): N 122.600 122.600 123.292 -0.692 RESID 30 (A): HA 3.340 3.340 3.691 -0.351 RESID 30 (A): C 177.400 177.400 179.640 -2.240 RESID 30 (A): CA 52.800 52.800 55.538 -2.738 RESID 30 (A): CB 16.800 16.800 17.993 -1.193 RESID 30 (A): H 8.320 8.320 8.069 0.251 RESID 31 (Q): N 115.900 115.900 116.897 -0.997 RESID 31 (Q): HA 4.160 4.160 4.189 -0.029 RESID 31 (Q): C 178.100 178.100 179.518 -1.418 RESID 31 (Q): CA 56.700 56.700 58.237 -1.537 RESID 31 (Q): CB 25.200 25.200 28.755 -3.555 RESID 31 (Q): H 8.630 8.630 8.086 0.544 RESID 32 (G): N 108.500 108.500 108.475 0.025 RESID 32 (G): C 171.700 171.700 175.464 -3.764 RESID 32 (G): CA 43.200 43.200 46.888 -3.688 RESID 32 (G): H 8.230 8.230 8.401 -0.171 RESID 33 (H): N 115.400 115.400 118.646 -3.246 RESID 33 (H): HA 4.430 4.430 4.636 -0.206 RESID 33 (H): C 170.100 170.100 174.361 -4.261 RESID 33 (H): CA 53.400 53.400 56.344 -2.944 RESID 33 (H): CB 25.500 25.500 30.765 -5.265 RESID 33 (H): H 7.030 7.030 7.901 -0.871 RESID 34 (N): N 114.000 114.000 117.511 -3.511 RESID 34 (N): HA 4.330 4.330 4.334 -0.004 RESID 34 (N): C 172.000 172.000 175.063 -3.063 RESID 34 (N): CA 52.100 52.100 54.182 -2.082 RESID 34 (N): CB 34.000 34.000 36.530 -2.530 RESID 34 (N): H 7.680 7.680 7.785 -0.105 RESID 35 (L): N 115.700 115.700 119.849 -4.149 RESID 35 (L): HA 4.250 4.250 4.209 0.041 RESID 35 (L): C 174.900 174.900 177.000 -2.100 RESID 35 (L): CA 51.300 51.300 55.189 -3.889 RESID 35 (L): CB 39.200 39.200 42.289 -3.089 RESID 35 (L): H 7.970 7.970 7.972 -0.002 RESID 36 (D): N 120.200 120.200 123.241 -3.041 RESID 36 (D): HA 4.430 4.430 4.552 -0.122 RESID 36 (D): C 171.100 171.100 174.904 -3.804 RESID 36 (D): CA 51.000 51.000 54.519 -3.519 RESID 36 (D): CB 36.200 36.200 40.365 -4.165 RESID 36 (D): H 8.580 8.580 8.453 0.127 RESID 37 (M): N 123.000 123.000 121.524 1.476 RESID 37 (M): HA 4.280 4.280 4.776 -0.496 RESID 37 (M): C 171.200 171.200 174.029 -2.829 RESID 37 (M): CA 52.800 52.800 55.309 -2.509 RESID 37 (M): CB 33.000 33.000 35.822 -2.822 RESID 37 (M): H 7.690 7.690 7.676 0.014 RESID 38 (E): N 126.800 126.800 122.845 3.955 RESID 38 (E): HA 4.290 4.290 4.697 -0.407 RESID 38 (E): C 174.300 174.300 176.278 -1.978 RESID 38 (E): CA 53.200 53.200 55.011 -1.810 RESID 38 (E): CB 29.400 29.400 32.881 -3.481 RESID 38 (E): H 8.940 8.940 8.807 0.133 RESID 39 (G): N 112.500 112.500 107.239 5.261 RESID 39 (G): C 171.100 171.100 173.633 -2.533 RESID 39 (G): CA 42.400 42.400 44.328 -1.927 RESID 40 (A): N 120.600 120.600 127.922 -7.322 RESID 51 (H): C 170.700 170.700 174.900 -4.200 RESID 51 (H): CA 52.800 52.800 53.975 -1.175 RESID 51 (H): CB 27.700 27.700 28.609 -0.909 RESID 52 (V): N 119.100 119.100 119.432 -0.332 RESID 52 (V): HA 4.610 4.610 5.353 -0.743 RESID 52 (V): C 170.100 170.100 174.541 -4.441 RESID 52 (V): CA 56.700 56.700 59.327 -2.627 RESID 52 (V): CB 33.800 33.800 35.224 -1.424 RESID 52 (V): H 9.400 9.400 8.527 0.873 RESID 53 (I): N 121.900 121.900 120.346 1.554 RESID 53 (I): HA 4.010 4.010 4.910 -0.900 RESID 53 (I): C 174.400 174.400 173.486 0.914 RESID 53 (I): CA 58.700 58.700 58.789 -0.090 RESID 53 (I): CB 36.300 36.300 42.060 -5.760 RESID 53 (I): H 8.690 8.690 8.561 0.129 RESID 54 (V): N 129.700 129.700 125.887 3.813 RESID 54 (V): HA 3.870 3.870 4.830 -0.960 RESID 54 (V): C 172.500 172.500 174.978 -2.478 RESID 54 (V): CA 60.900 60.900 59.696 1.204 RESID 54 (V): CB 29.600 29.600 34.946 -5.346 RESID 54 (V): H 8.320 8.320 8.910 -0.590 RESID 55 (D): N 129.000 129.000 127.468 1.532 RESID 55 (D): HA 4.590 4.590 4.682 -0.092 RESID 55 (D): C 173.700 173.700 175.146 -1.446 RESID 55 (D): CA 50.700 50.700 53.559 -2.859 RESID 55 (D): CB 40.500 40.500 41.967 -1.467 RESID 55 (D): H 8.150 8.150 8.182 -0.032 RESID 56 (P): HA 4.170 4.170 4.317 -0.147 RESID 56 (P): C 174.900 174.900 177.280 -2.380 RESID 56 (P): CA 63.000 63.000 64.588 -1.588 RESID 56 (P): CB 29.400 29.400 31.717 -2.317 RESID 57 (D): N 117.200 117.200 118.175 -0.975 RESID 57 (D): HA 4.370 4.370 4.378 -0.008 RESID 57 (D): C 174.100 174.100 177.810 -3.710 RESID 57 (D): CA 53.700 53.700 56.879 -3.179 RESID 57 (D): CB 36.800 36.800 40.880 -4.080 RESID 57 (D): H 9.110 9.110 8.311 0.799 RESID 58 (Y): N 115.700 115.700 118.186 -2.486 RESID 58 (Y): HA 4.360 4.360 4.472 -0.112 RESID 58 (Y): C 173.200 173.200 178.066 -4.866 RESID 58 (Y): CA 56.700 56.700 59.652 -2.952 RESID 58 (Y): CB 38.900 38.900 38.984 -0.084 RESID 58 (Y): H 8.200 8.200 7.729 0.471 RESID 59 (Y): N 119.800 119.800 121.554 -1.754 RESID 59 (Y): HA 3.780 3.780 4.124 -0.344 RESID 59 (Y): CA 60.100 60.100 60.937 -0.837 RESID 59 (Y): CB 36.400 36.400 38.450 -2.050 RESID 59 (Y): H 7.420 7.420 8.324 -0.904 RESID 60 (D): N 115.300 115.300 118.576 -3.276 RESID 60 (D): HA 4.360 4.360 4.556 -0.196 RESID 60 (D): C 173.100 173.100 176.156 -3.056 RESID 60 (D): CA 53.400 53.400 55.517 -2.117 RESID 60 (D): CB 37.500 37.500 40.440 -2.940 RESID 60 (D): H 8.450 8.450 8.295 0.155 RESID 61 (A): N 120.100 120.100 121.056 -0.956 RESID 61 (A): HA 4.180 4.180 4.530 -0.350 RESID 61 (A): C 175.000 175.000 177.098 -2.098 RESID 61 (A): CA 49.300 49.300 51.511 -2.211 RESID 61 (A): CB 16.200 16.200 20.197 -3.997 RESID 61 (A): H 7.310 7.310 7.348 -0.038 RESID 62 (L): N 118.000 118.000 122.173 -4.173 RESID 62 (L): HA 4.290 4.290 4.753 -0.463 RESID 62 (L): C 171.800 171.800 174.873 -3.073 RESID 62 (L): CA 50.100 50.100 52.011 -1.911 RESID 62 (L): CB 38.700 38.700 42.422 -3.722 RESID 62 (L): H 6.780 6.780 7.606 -0.826 RESID 63 (P): HA 4.320 4.320 4.553 -0.233 RESID 63 (P): C 173.500 173.500 176.121 -2.621 RESID 63 (P): CA 59.700 59.700 62.039 -2.339 RESID 63 (P): CB 28.500 28.500 32.547 -4.047 RESID 64 (E): N 124.200 124.200 118.967 5.233 RESID 64 (E): HA 4.180 4.180 4.605 -0.425 RESID 64 (E): C 172.300 172.300 175.298 -2.998 RESID 64 (E): CA 52.500 52.500 54.239 -1.739 RESID 64 (E): CB 25.800 25.800 29.863 -4.063 RESID 64 (E): H 8.550 8.550 8.458 0.092 RESID 65 (P): HA 4.200 4.200 4.515 -0.315 RESID 65 (P): C 174.600 174.600 176.705 -2.105 RESID 65 (P): CA 60.600 60.600 62.281 -1.681 RESID 65 (P): CB 28.500 28.500 33.460 -4.960 RESID 66 (E): N 123.000 123.000 118.904 4.096 RESID 66 (E): HA 4.330 4.330 4.067 0.263 RESID 66 (E): C 174.200 174.200 177.202 -3.002 RESID 66 (E): CA 52.500 52.500 57.037 -4.537 RESID 66 (E): CB 27.300 27.300 30.328 -3.028 RESID 66 (E): H 8.950 8.950 8.595 0.355 RESID 67 (D): N 120.500 120.500 122.156 -1.656 RESID 67 (D): HA 4.240 4.240 4.413 -0.173 RESID 67 (D): C 174.900 174.900 176.464 -1.564 RESID 67 (D): CA 55.400 55.400 56.230 -0.830 RESID 67 (D): CB 37.500 37.500 40.818 -3.318 RESID 67 (D): H 8.710 8.710 8.675 0.035 RESID 68 (D): N 116.700 116.700 117.746 -1.046 RESID 68 (D): HA 4.240 4.240 4.528 -0.288 RESID 68 (D): C 175.500 175.500 177.760 -2.260 RESID 68 (D): CA 54.300 54.300 56.063 -1.763 RESID 68 (D): CB 36.500 36.500 41.279 -4.779 RESID 68 (D): H 8.430 8.430 8.221 0.209 RESID 69 (E): N 122.700 122.700 119.935 2.765 RESID 69 (E): HA 4.150 4.150 4.080 0.070 RESID 69 (E): C 175.200 175.200 179.228 -4.028 RESID 69 (E): CA 56.200 56.200 59.177 -2.977 RESID 69 (E): CB 26.000 26.000 29.736 -3.736 RESID 69 (E): H 7.390 7.390 7.733 -0.343 RESID 70 (N): N 118.600 118.600 117.303 1.297 RESID 70 (N): HA 4.360 4.360 4.467 -0.107 RESID 70 (N): C 175.200 175.200 176.453 -1.253 RESID 70 (N): CA 53.700 53.700 56.726 -3.026 RESID 70 (N): CB 34.800 34.800 38.395 -3.595 RESID 70 (N): H 8.010 8.010 8.611 -0.601 RESID 71 (D): N 119.300 119.300 118.630 0.670 RESID 71 (D): HA 4.250 4.250 4.622 -0.372 RESID 71 (D): C 176.000 176.000 177.421 -1.421 RESID 71 (D): CA 54.600 54.600 55.951 -1.351 RESID 71 (D): CB 37.200 37.200 40.754 -3.554 RESID 71 (D): H 8.250 8.250 7.464 0.786 RESID 72 (M): N 117.400 117.400 116.017 1.383 RESID 72 (M): HA 4.370 4.370 4.386 -0.016 RESID 72 (M): C 177.800 177.800 176.524 1.276 RESID 72 (M): CA 53.700 53.700 57.638 -3.938 RESID 72 (M): CB 32.400 32.400 33.472 -1.072 RESID 72 (M): H 7.240 7.240 7.854 -0.614 RESID 73 (L): N 122.600 122.600 117.840 4.760 RESID 73 (L): HA 3.760 3.760 4.272 -0.512 RESID 73 (L): C 175.700 175.700 178.946 -3.246 RESID 73 (L): CA 54.900 54.900 56.598 -1.698 RESID 73 (L): CB 38.100 38.100 41.939 -3.839 RESID 73 (L): H 8.680 8.680 7.120 1.560 RESID 74 (D): N 115.500 115.500 119.568 -4.068 RESID 74 (D): HA 4.340 4.340 4.321 0.019 RESID 74 (D): C 174.700 174.700 177.142 -2.442 RESID 74 (D): CA 54.300 54.300 56.559 -2.259 RESID 74 (D): CB 38.200 38.200 40.721 -2.521 RESID 74 (D): H 7.490 7.490 7.770 -0.280 RESID 75 (L): N 116.300 116.300 117.134 -0.834 RESID 75 (L): HA 4.300 4.300 4.347 -0.047 RESID 75 (L): C 174.500 174.500 176.454 -1.954 RESID 75 (L): CA 51.300 51.300 55.197 -3.897 RESID 75 (L): CB 39.600 39.600 41.563 -1.963 RESID 75 (L): H 6.980 6.980 7.731 -0.751 RESID 76 (A): N 123.900 123.900 120.496 3.404 RESID 76 (A): HA 4.100 4.100 4.132 -0.032 RESID 76 (A): C 174.500 174.500 175.582 -1.082 RESID 76 (A): CA 49.500 49.500 51.188 -1.688 RESID 76 (A): CB 15.400 15.400 19.649 -4.249 RESID 76 (A): H 7.690 7.690 7.613 0.077 RESID 77 (Y): N 122.100 122.100 121.088 1.012 RESID 77 (Y): HA 4.430 4.430 4.321 0.109 RESID 77 (Y): C 174.400 174.400 177.205 -2.805 RESID 77 (Y): CA 54.900 54.900 59.637 -4.737 RESID 77 (Y): CB 35.700 35.700 39.674 -3.974 RESID 77 (Y): H 8.040 8.040 8.246 -0.206 RESID 78 (G): N 114.000 114.000 113.582 0.418 RESID 78 (G): C 171.700 171.700 173.965 -2.265 RESID 78 (G): CA 43.800 43.800 44.956 -1.156 RESID 78 (G): H 8.460 8.460 7.889 0.571 RESID 79 (L): N 119.000 119.000 120.126 -1.126 RESID 79 (L): HA 3.790 3.790 4.171 -0.381 RESID 79 (L): C 173.900 173.900 176.767 -2.867 RESID 79 (L): CA 54.000 54.000 55.172 -1.173 RESID 79 (L): CB 39.900 39.900 42.745 -2.845 RESID 79 (L): H 7.110 7.110 7.894 -0.784 RESID 80 (T): N 118.200 118.200 115.925 2.275 RESID 80 (T): HA 4.860 4.860 4.459 0.401 RESID 80 (T): C 173.300 173.300 175.688 -2.388 RESID 80 (T): CA 57.600 57.600 60.718 -3.118 RESID 80 (T): CB 71.000 71.000 70.130 0.870 RESID 80 (T): H 9.220 9.220 8.059 1.161 RESID 81 (E): N 118.000 118.000 120.143 -2.143 RESID 81 (E): HA 4.110 4.110 4.027 0.083 RESID 81 (E): C 173.900 173.900 176.022 -2.122 RESID 81 (E): CA 55.400 55.400 58.993 -3.593 RESID 81 (E): CB 26.700 26.700 29.177 -2.477 RESID 81 (E): H 9.040 9.040 8.922 0.118 RESID 82 (T): N 106.500 106.500 105.781 0.719 RESID 82 (T): HA 3.950 3.950 2.792 1.158 RESID 82 (T): C 171.700 171.700 173.679 -1.979 RESID 82 (T): CA 56.800 56.800 60.001 -3.200 RESID 82 (T): CB 63.800 63.800 68.480 -4.680 RESID 82 (T): H 7.670 7.670 7.536 0.134 RESID 83 (S): N 121.400 121.400 118.645 2.755 RESID 83 (S): HA 5.080 5.080 4.461 0.619 RESID 83 (S): C 170.900 170.900 174.281 -3.381 RESID 83 (S): CA 59.000 59.000 60.467 -1.467 RESID 83 (S): CB 61.700 61.700 63.543 -1.843 RESID 83 (S): H 6.940 6.940 7.853 -0.913 RESID 84 (R): N 119.000 119.000 124.195 -5.195 RESID 84 (R): HA 4.870 4.870 4.809 0.061 RESID 84 (R): C 172.400 172.400 174.563 -2.163 RESID 84 (R): CA 49.300 49.300 53.590 -4.290 RESID 84 (R): CB 32.400 32.400 34.763 -2.363 RESID 84 (R): H 9.300 9.300 8.981 0.319 RESID 85 (L): N 120.600 120.600 118.392 2.208 RESID 85 (L): HA 3.780 3.780 5.402 -1.622 RESID 85 (L): CA 53.700 53.700 53.357 0.343 RESID 85 (L): CB 40.000 40.000 44.189 -4.189 RESID 85 (L): H 9.430 9.430 8.604 0.826 RESID 88 (Q): HA 4.430 4.430 4.458 -0.028 RESID 88 (Q): C 172.500 172.500 174.627 -2.127 RESID 88 (Q): CA 51.000 51.000 55.276 -4.276 RESID 88 (Q): CB 27.000 27.000 30.265 -3.265 RESID 89 (I): N 118.700 118.700 121.492 -2.792 RESID 89 (I): HA 4.200 4.200 4.508 -0.308 RESID 89 (I): C 171.000 171.000 172.895 -1.895 RESID 89 (I): CA 57.000 57.000 59.803 -2.803 RESID 89 (I): CB 36.300 36.300 41.531 -5.231 RESID 89 (I): H 6.960 6.960 8.156 -1.196 RESID 90 (K): N 124.100 124.100 125.339 -1.239 RESID 90 (K): HA 4.450 4.450 5.079 -0.629 RESID 90 (K): C 173.500 173.500 175.335 -1.835 RESID 90 (K): CA 51.500 51.500 53.861 -2.361 RESID 90 (K): CB 31.900 31.900 34.589 -2.689 RESID 90 (K): H 8.320 8.320 8.074 0.246 RESID 91 (M): N 118.300 118.300 119.507 -1.207 RESID 91 (M): HA 4.330 4.330 4.652 -0.322 RESID 91 (M): C 174.300 174.300 176.435 -2.135 RESID 91 (M): CA 51.800 51.800 55.175 -3.375 RESID 91 (M): CB 27.200 27.200 31.984 -4.784 RESID 91 (M): H 8.620 8.620 8.387 0.233 RESID 92 (S): N 116.600 116.600 117.514 -0.914 RESID 92 (S): HA 4.610 4.610 4.631 -0.021 RESID 92 (S): C 171.300 171.300 175.402 -4.102 RESID 92 (S): CA 54.000 54.000 56.626 -2.626 RESID 92 (S): CB 63.700 63.700 66.073 -2.373 RESID 92 (S): H 6.980 6.980 8.228 -1.248 RESID 93 (K): N 121.700 121.700 121.300 0.400 RESID 93 (K): HA 3.970 3.970 4.118 -0.148 RESID 93 (K): C 175.200 175.200 178.266 -3.066 RESID 93 (K): CA 56.700 56.700 58.703 -2.003 RESID 93 (K): CB 29.100 29.100 31.915 -2.815 RESID 93 (K): H 9.270 9.270 8.792 0.478 RESID 94 (D): N 116.600 116.600 119.012 -2.412 RESID 94 (D): HA 4.360 4.360 4.509 -0.149 RESID 94 (D): C 174.300 174.300 177.133 -2.833 RESID 94 (D): CA 53.700 53.700 56.503 -2.803 RESID 94 (D): CB 37.900 37.900 41.315 -3.415 RESID 94 (D): H 8.040 8.040 7.867 0.173 RESID 95 (I): N 108.900 108.900 111.209 -2.309 RESID 95 (I): HA 4.660 4.660 4.508 0.152 RESID 95 (I): C 170.600 170.600 174.978 -4.378 RESID 95 (I): CA 57.300 57.300 60.206 -2.906 RESID 95 (I): CB 35.200 35.200 38.939 -3.739 RESID 95 (I): H 7.280 7.280 7.290 -0.010 RESID 96 (D): N 119.700 119.700 123.139 -3.439 RESID 96 (D): HA 4.180 4.180 4.394 -0.214 RESID 96 (D): C 174.900 174.900 176.728 -1.828 RESID 96 (D): CA 53.700 53.700 55.155 -1.455 RESID 96 (D): CB 39.000 39.000 39.596 -0.596 RESID 96 (D): H 6.960 6.960 7.755 -0.795 RESID 97 (G): N 118.500 118.500 113.231 5.269 RESID 97 (G): C 170.500 170.500 173.750 -3.250 RESID 97 (G): CA 42.300 42.300 44.446 -2.146 RESID 97 (G): H 9.260 9.260 8.298 0.962 RESID 98 (I): N 121.300 121.300 122.283 -0.983 RESID 98 (I): HA 4.600 4.600 2.548 2.052 RESID 98 (I): CA 58.600 58.600 61.758 -3.158 RESID 98 (I): CB 34.700 34.700 38.292 -3.592 RESID 98 (I): H 7.660 7.660 8.126 -0.466 RESID 99 (R): HA 5.350 5.350 5.242 0.108 RESID 99 (R): C 172.200 172.200 175.002 -2.802 RESID 99 (R): CA 50.100 50.100 54.391 -4.291 RESID 99 (R): CB 30.500 30.500 33.572 -3.072 RESID 100 (V): N 115.100 115.100 116.675 -1.575 RESID 100 (V): HA 4.820 4.820 5.151 -0.331 RESID 100 (V): C 169.600 169.600 173.405 -3.805 RESID 100 (V): CA 55.200 55.200 59.191 -3.991 RESID 100 (V): CB 32.100 32.100 35.852 -3.752 RESID 100 (V): H 8.440 8.440 8.916 -0.476 RESID 101 (A): N 123.500 123.500 123.386 0.114 RESID 101 (A): HA 5.310 5.310 4.787 0.523 RESID 101 (A): C 174.400 174.400 175.618 -1.218 RESID 101 (A): CA 47.000 47.000 50.217 -3.217 RESID 101 (A): CB 18.800 18.800 21.354 -2.554 RESID 101 (A): H 9.070 9.070 8.980 0.090 RESID 102 (L): N 120.600 120.600 116.328 4.272 RESID 102 (L): HA 4.570 4.570 5.359 -0.789 RESID 102 (L): C 171.900 171.900 174.376 -2.476 RESID 102 (L): CA 53.000 53.000 52.268 0.732 RESID 102 (L): CB 37.900 37.900 42.571 -4.671 RESID 102 (L): H 8.230 8.230 8.723 -0.493 RESID 103 (P): HA 4.290 4.290 4.663 -0.373 RESID 103 (P): C 173.400 173.400 176.486 -3.086 RESID 103 (P): CA 59.600 59.600 62.451 -2.851 RESID 103 (P): CB 29.200 29.200 32.644 -3.444 RESID 104 (Q): N 122.000 122.000 117.407 4.593 RESID 105 (M): C 172.800 172.800 176.617 -3.817 RESID 105 (M): CA 52.200 52.200 54.800 -2.600 RESID 105 (M): CB 31.300 31.300 31.431 -0.131 RESID 106 (T): N 114.500 114.500 117.607 -3.107 RESID 106 (T): HA 4.370 4.370 3.897 0.473 RESID 106 (T): C 170.700 170.700 174.598 -3.898 RESID 106 (T): CA 58.500 58.500 64.743 -6.243 RESID 106 (T): CB 67.900 67.900 68.263 -0.362 RESID 106 (T): H 8.220 8.220 8.682 -0.462 RESID 107 (R): N 122.800 122.800 119.121 3.679 RESID 107 (R): HA 4.240 4.240 4.617 -0.377 RESID 107 (R): C 172.400 172.400 174.454 -2.054 RESID 107 (R): CA 53.000 53.000 54.675 -1.675 RESID 107 (R): CB 27.100 27.100 33.762 -6.662 RESID 107 (R): H 8.220 8.220 8.214 0.006 RESID 108 (N): N 121.900 121.900 118.560 3.340 RESID 108 (N): HA 4.420 4.420 4.897 -0.477 RESID 108 (N): C 174.200 174.200 175.750 -1.550 RESID 108 (N): CA 51.800 51.800 53.018 -1.218 RESID 108 (N): CB 36.400 36.400 39.358 -2.958 RESID 108 (N): H 8.320 8.320 8.435 -0.115 RESID 109 (V): N 121.200 121.200 117.207 3.993 RESID 109 (V): C 173.000 173.000 175.868 -2.868 RESID 109 (V): CA 60.400 60.400 62.151 -1.751 RESID 109 (V): CB 30.400 30.400 32.514 -2.114 RESID 109 (V): H 8.450 8.450 7.833 0.617 RESID 110 (N): N 121.200 121.200 116.942 4.258 RESID 110 (N): C 172.100 172.100 174.471 -2.371 RESID 110 (N): CA 50.400 50.400 53.969 -3.569 RESID 110 (N): CB 36.200 36.200 36.486 -0.286 RESID 111 (N): N 119.500 119.500 118.093 1.407 RESID 111 (N): C 172.200 172.200 175.258 -3.058 RESID 111 (N): CA 50.700 50.700 53.684 -2.984 RESID 111 (N): CB 36.200 36.200 39.408 -3.208 RESID 112 (N): N 118.800 118.800 120.272 -1.472 RESID 112 (N): HA 4.580 4.580 5.002 -0.422 RESID 112 (N): C 172.000 172.000 173.032 -1.032 RESID 112 (N): CA 50.600 50.600 52.621 -2.022 RESID 112 (N): CB 36.300 36.300 42.092 -5.792 RESID 113 (D): N 120.000 120.000 119.750 0.250 RESID 113 (D): HA 4.440 4.440 4.830 -0.390 RESID 113 (D): C 173.000 173.000 176.061 -3.061 RESID 113 (D): CA 51.600 51.600 53.715 -2.115 RESID 113 (D): CB 38.100 38.100 42.646 -4.546 RESID 113 (D): H 8.060 8.060 8.576 -0.516 RESID 114 (F): N 120.000 120.000 121.426 -1.426 RESID 114 (F): HA 4.610 4.610 4.157 0.453 RESID 114 (F): C 172.300 172.300 174.079 -1.779 RESID 114 (F): CA 54.900 54.900 59.101 -4.201 RESID 114 (F): CB 36.500 36.500 38.425 -1.925 RESID 114 (F): H 8.000 8.000 8.797 -0.797 N HA C CA CB H RESID 3 (E): 0.243 0.151 -4.129 -4.295 -3.327 0.047 RESID 4 (L): 6.397 -0.256 -1.795 -2.681 -4.439 0.616 RESID 5 (K): 0.415 0.075 -2.120 -2.351 -3.838 0.336 RESID 6 (I): -3.891 -0.434 -3.478 -3.874 -3.407 -0.665 RESID 7 (T): -2.357 0.165 -3.508 -2.744 -1.108 0.059 RESID 8 (F): -0.279 -0.422 -2.665 -1.409 -1.775 -0.166 RESID 9 (I): -0.408 -0.221 -2.477 -2.296 -3.081 0.354 RESID 10 (L): -1.541 0.102 -2.239 -3.808 -4.616 0.088 RESID 11 (K): -1.162 -0.232 -3.515 -0.910 -3.068 0.087 RESID 12 (D): -3.953 -0.033 -2.652 -3.864 -4.108 -0.211 RESID 13 (G): 1.779 ----- -3.028 -2.942 ----- -0.027 RESID 14 (S): 1.982 -0.129 -4.761 -2.214 -3.015 0.106 RESID 15 (Q): -4.382 0.519 -2.478 -3.400 -1.626 -0.203 RESID 16 (K): -2.847 -0.208 -3.056 -3.009 -1.789 0.156 RESID 17 (T): 1.801 0.189 -2.942 -1.786 -2.187 -0.164 RESID 18 (Y): -1.181 0.067 -0.588 -1.734 -2.809 -0.180 RESID 19 (E): ----- ----- -1.697 -3.107 -3.383 ----- RESID 20 (V): -0.331 0.171 -2.679 -2.702 -1.969 0.439 RESID 21 (C): -1.648 0.098 -2.901 -1.573 -2.377 0.298 RESID 22 (E): -2.338 -0.624 -2.617 -3.224 -2.606 -0.171 RESID 23 (G): -3.526 ----- -3.447 -2.442 ----- -0.043 RESID 24 (E): -2.509 -0.109 -1.841 -2.414 -2.054 -0.620 RESID 25 (T): -3.701 0.713 -2.472 -4.475 -1.846 0.717 RESID 26 (I): -5.364 -0.203 -2.803 -1.417 -4.871 -0.328 RESID 27 (L): 0.777 -0.461 -4.828 -1.616 -0.765 -1.714 RESID 28 (D): -1.003 -0.276 -0.955 -2.671 -3.971 0.260 RESID 29 (I): 1.583 -0.251 -1.809 -2.481 -1.416 -0.041 RESID 30 (A): -0.692 -0.351 -2.240 -2.738 -1.193 0.251 RESID 31 (Q): -0.997 -0.029 -1.418 -1.537 -3.555 0.544 RESID 32 (G): 0.025 ----- -3.764 -3.688 ----- -0.171 RESID 33 (H): -3.246 -0.206 -4.261 -2.944 -5.265 -0.871 RESID 34 (N): -3.511 -0.004 -3.063 -2.082 -2.530 -0.105 RESID 35 (L): -4.149 0.041 -2.100 -3.889 -3.089 -0.002 RESID 36 (D): -3.041 -0.122 -3.804 -3.519 -4.165 0.127 RESID 37 (M): 1.476 -0.496 -2.829 -2.509 -2.822 0.014 RESID 38 (E): 3.955 -0.407 -1.978 -1.810 -3.481 0.133 RESID 39 (G): 5.261 ----- -2.533 -1.927 ----- ----- RESID 40 (A): -7.322 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -4.200 -1.175 -0.909 ----- RESID 52 (V): -0.332 -0.743 -4.441 -2.627 -1.424 0.873 RESID 53 (I): 1.554 -0.900 0.914 -0.090 -5.760 0.129 RESID 54 (V): 3.813 -0.960 -2.478 1.204 -5.346 -0.590 RESID 55 (D): 1.532 -0.092 -1.446 -2.859 -1.467 -0.032 RESID 56 (P): ----- -0.147 -2.380 -1.588 -2.317 ----- RESID 57 (D): -0.975 -0.008 -3.710 -3.179 -4.080 0.799 RESID 58 (Y): -2.486 -0.112 -4.866 -2.952 -0.084 0.471 RESID 59 (Y): -1.754 -0.344 ----- -0.837 -2.050 -0.904 RESID 60 (D): -3.276 -0.196 -3.056 -2.117 -2.940 0.155 RESID 61 (A): -0.956 -0.350 -2.098 -2.211 -3.997 -0.038 RESID 62 (L): -4.173 -0.463 -3.073 -1.911 -3.722 -0.826 RESID 63 (P): ----- -0.233 -2.621 -2.339 -4.047 ----- RESID 64 (E): 5.233 -0.425 -2.998 -1.739 -4.063 0.092 RESID 65 (P): ----- -0.315 -2.105 -1.681 -4.960 ----- RESID 66 (E): 4.096 0.263 -3.002 -4.537 -3.028 0.355 RESID 67 (D): -1.656 -0.173 -1.564 -0.830 -3.318 0.035 RESID 68 (D): -1.046 -0.288 -2.260 -1.763 -4.779 0.209 RESID 69 (E): 2.765 0.070 -4.028 -2.977 -3.736 -0.343 RESID 70 (N): 1.297 -0.107 -1.253 -3.026 -3.595 -0.601 RESID 71 (D): 0.670 -0.372 -1.421 -1.351 -3.554 0.786 RESID 72 (M): 1.383 -0.016 1.276 -3.938 -1.072 -0.614 RESID 73 (L): 4.760 -0.512 -3.246 -1.698 -3.839 1.560 RESID 74 (D): -4.068 0.019 -2.442 -2.259 -2.521 -0.280 RESID 75 (L): -0.834 -0.047 -1.954 -3.897 -1.963 -0.751 RESID 76 (A): 3.404 -0.032 -1.082 -1.688 -4.249 0.077 RESID 77 (Y): 1.012 0.109 -2.805 -4.737 -3.974 -0.206 RESID 78 (G): 0.418 ----- -2.265 -1.156 ----- 0.571 RESID 79 (L): -1.126 -0.381 -2.867 -1.173 -2.845 -0.784 RESID 80 (T): 2.275 0.401 -2.388 -3.118 0.870 1.161 RESID 81 (E): -2.143 0.083 -2.122 -3.593 -2.477 0.118 RESID 82 (T): 0.719 1.158 -1.979 -3.200 -4.680 0.134 RESID 83 (S): 2.755 0.619 -3.381 -1.467 -1.843 -0.913 RESID 84 (R): -5.195 0.061 -2.163 -4.290 -2.363 0.319 RESID 85 (L): 2.208 -1.622 ----- 0.343 -4.189 0.826 RESID 88 (Q): ----- -0.028 -2.127 -4.276 -3.265 ----- RESID 89 (I): -2.792 -0.308 -1.895 -2.803 -5.231 -1.196 RESID 90 (K): -1.239 -0.629 -1.835 -2.361 -2.689 0.246 RESID 91 (M): -1.207 -0.322 -2.135 -3.375 -4.784 0.233 RESID 92 (S): -0.914 -0.021 -4.102 -2.626 -2.373 -1.248 RESID 93 (K): 0.400 -0.148 -3.066 -2.003 -2.815 0.478 RESID 94 (D): -2.412 -0.149 -2.833 -2.803 -3.415 0.173 RESID 95 (I): -2.309 0.152 -4.378 -2.906 -3.739 -0.010 RESID 96 (D): -3.439 -0.214 -1.828 -1.455 -0.596 -0.795 RESID 97 (G): 5.269 ----- -3.250 -2.146 ----- 0.962 RESID 98 (I): -0.983 2.052 ----- -3.158 -3.592 -0.466 RESID 99 (R): ----- 0.108 -2.802 -4.291 -3.072 ----- RESID 100 (V): -1.575 -0.331 -3.805 -3.991 -3.752 -0.476 RESID 101 (A): 0.114 0.523 -1.218 -3.217 -2.554 0.090 RESID 102 (L): 4.272 -0.789 -2.476 0.732 -4.671 -0.493 RESID 103 (P): ----- -0.373 -3.086 -2.851 -3.444 ----- RESID 104 (Q): 4.593 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -3.817 -2.600 -0.131 ----- RESID 106 (T): -3.107 0.473 -3.898 -6.243 -0.362 -0.462 RESID 107 (R): 3.679 -0.377 -2.054 -1.675 -6.662 0.006 RESID 108 (N): 3.340 -0.477 -1.550 -1.218 -2.958 -0.115 RESID 109 (V): 3.993 ----- -2.868 -1.751 -2.114 0.617 RESID 110 (N): 4.258 ----- -2.371 -3.569 -0.286 ----- RESID 111 (N): 1.407 ----- -3.058 -2.984 -3.208 ----- RESID 112 (N): -1.472 -0.422 -1.032 -2.022 -5.792 ----- RESID 113 (D): 0.250 -0.390 -3.061 -2.115 -4.546 -0.516 RESID 114 (F): -1.426 0.453 -1.779 -4.201 -1.925 -0.797 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 91 Average Difference: 0.232 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 95 Average Difference: 0.099 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 2.817 ppm Count: 96 Average Difference: 2.610 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 2.783 ppm Count: 99 Average Difference: 2.519 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 3.332 ppm Count: 93 Average Difference: 3.019 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 85 Average Difference: 0.036 +/- 0.557 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.109 0.131 RESID 2 (E): C 173.400 173.400 175.397 -1.997 RESID 2 (E): CA 53.600 53.600 56.974 -3.374 RESID 2 (E): CB 27.000 27.000 29.552 -2.552 RESID 3 (E): N 121.100 121.100 119.502 1.598 RESID 3 (E): HA 4.380 4.380 4.858 -0.478 RESID 3 (E): C 173.000 173.000 176.233 -3.233 RESID 3 (E): CA 54.400 54.400 56.279 -1.879 RESID 3 (E): CB 27.100 27.100 30.846 -3.746 RESID 3 (E): H 8.510 8.510 8.181 0.329 RESID 4 (L): N 122.500 122.500 125.430 -2.930 RESID 4 (L): HA 4.550 4.550 5.029 -0.479 RESID 4 (L): C 173.000 173.000 175.107 -2.107 RESID 4 (L): CA 50.500 50.500 53.350 -2.850 RESID 4 (L): CB 41.700 41.700 47.128 -5.428 RESID 4 (L): H 8.470 8.470 9.038 -0.568 RESID 5 (K): N 119.200 119.200 119.303 -0.103 RESID 5 (K): HA 5.420 5.420 5.510 -0.090 RESID 5 (K): C 172.300 172.300 174.632 -2.332 RESID 5 (K): CA 52.300 52.300 54.291 -1.992 RESID 5 (K): CB 33.000 33.000 36.610 -3.610 RESID 5 (K): H 8.580 8.580 8.258 0.322 RESID 6 (I): N 116.900 116.900 121.949 -5.049 RESID 6 (I): HA 4.110 4.110 4.620 -0.510 RESID 6 (I): C 169.800 169.800 173.441 -3.641 RESID 6 (I): CA 55.500 55.500 59.539 -4.039 RESID 6 (I): CB 38.000 38.000 40.976 -2.976 RESID 6 (I): H 8.180 8.180 8.556 -0.376 RESID 7 (T): N 122.800 122.800 125.717 -2.917 RESID 7 (T): HA 5.220 5.220 5.059 0.161 RESID 7 (T): C 169.900 169.900 173.432 -3.532 RESID 7 (T): CA 58.400 58.400 61.137 -2.737 RESID 7 (T): CB 68.700 68.700 69.727 -1.027 RESID 7 (T): H 8.580 8.580 8.716 -0.136 RESID 8 (F): N 124.100 124.100 124.949 -0.849 RESID 8 (F): HA 5.150 5.150 5.551 -0.401 RESID 8 (F): C 172.300 172.300 175.276 -2.976 RESID 8 (F): CA 53.600 53.600 54.923 -1.323 RESID 8 (F): CB 40.100 40.100 41.487 -1.387 RESID 8 (F): H 9.300 9.300 9.307 -0.007 RESID 9 (I): N 122.600 122.600 123.236 -0.636 RESID 9 (I): HA 4.580 4.580 4.595 -0.015 RESID 9 (I): C 173.600 173.600 175.957 -2.357 RESID 9 (I): CA 58.200 58.200 61.064 -2.864 RESID 9 (I): CB 34.500 34.500 37.368 -2.868 RESID 9 (I): H 9.150 9.150 8.495 0.655 RESID 10 (L): N 126.500 126.500 127.383 -0.883 RESID 10 (L): HA 4.320 4.320 4.143 0.177 RESID 10 (L): C 176.500 176.500 178.398 -1.898 RESID 10 (L): CA 52.200 52.200 55.588 -3.388 RESID 10 (L): CB 37.500 37.500 42.008 -4.508 RESID 10 (L): H 9.040 9.040 9.038 0.002 RESID 11 (K): N 118.700 118.700 120.576 -1.876 RESID 11 (K): HA 3.960 3.960 4.080 -0.120 RESID 11 (K): C 174.100 174.100 177.717 -3.617 RESID 11 (K): CA 57.400 57.400 58.525 -1.125 RESID 11 (K): CB 28.900 28.900 32.179 -3.279 RESID 11 (K): H 8.610 8.610 8.363 0.247 RESID 12 (D): N 114.400 114.400 117.099 -2.699 RESID 12 (D): HA 4.520 4.520 4.655 -0.135 RESID 12 (D): C 174.500 174.500 176.317 -1.817 RESID 12 (D): CA 50.400 50.400 53.119 -2.719 RESID 12 (D): CB 37.200 37.200 40.990 -3.790 RESID 12 (D): H 7.660 7.660 8.151 -0.491 RESID 13 (G): N 109.100 109.100 108.185 0.915 RESID 13 (G): C 171.600 171.600 174.594 -2.994 RESID 13 (G): CA 42.400 42.400 45.670 -3.270 RESID 13 (G): H 8.130 8.130 7.997 0.133 RESID 14 (S): N 117.900 117.900 115.951 1.949 RESID 14 (S): HA 4.280 4.280 4.219 0.061 RESID 14 (S): C 169.000 169.000 173.606 -4.606 RESID 14 (S): CA 56.500 56.500 58.834 -2.334 RESID 14 (S): CB 61.000 61.000 64.022 -3.022 RESID 14 (S): H 8.110 8.110 7.939 0.171 RESID 15 (Q): N 116.200 116.200 121.188 -4.988 RESID 15 (Q): HA 5.660 5.660 5.051 0.609 RESID 15 (Q): C 173.500 173.500 176.065 -2.565 RESID 15 (Q): CA 51.700 51.700 55.272 -3.572 RESID 15 (Q): CB 29.000 29.000 30.330 -1.330 RESID 15 (Q): H 8.310 8.310 8.543 -0.233 RESID 16 (K): N 122.700 122.700 126.161 -3.461 RESID 16 (K): HA 4.330 4.330 4.554 -0.224 RESID 16 (K): C 171.300 171.300 174.468 -3.168 RESID 16 (K): CA 51.900 51.900 54.701 -2.801 RESID 16 (K): CB 34.000 34.000 35.339 -1.339 RESID 16 (K): H 8.780 8.780 8.557 0.223 RESID 17 (T): N 120.100 120.100 119.259 0.841 RESID 17 (T): HA 5.220 5.220 4.991 0.229 RESID 17 (T): C 170.500 170.500 173.549 -3.049 RESID 17 (T): CA 58.700 58.700 60.703 -2.003 RESID 17 (T): CB 67.900 67.900 69.679 -1.779 RESID 17 (T): H 8.170 8.170 8.370 -0.200 RESID 18 (Y): N 125.400 125.400 126.403 -1.003 RESID 18 (Y): HA 4.840 4.840 4.796 0.044 RESID 18 (Y): C 173.600 173.600 174.582 -0.982 RESID 18 (Y): CA 53.300 53.300 54.939 -1.639 RESID 18 (Y): CB 39.100 39.100 42.068 -2.968 RESID 18 (Y): H 9.010 9.010 9.122 -0.112 RESID 19 (E): C 174.200 174.200 175.569 -1.369 RESID 19 (E): CA 52.900 52.900 55.654 -2.754 RESID 19 (E): CB 27.300 27.300 30.094 -2.794 RESID 20 (V): N 118.900 118.900 119.852 -0.952 RESID 20 (V): HA 4.840 4.840 4.549 0.291 RESID 20 (V): C 171.200 171.200 173.882 -2.682 RESID 20 (V): CA 56.600 56.600 59.810 -3.210 RESID 20 (V): CB 32.700 32.700 35.465 -2.765 RESID 20 (V): H 9.170 9.170 8.914 0.256 RESID 21 (C): N 117.300 117.300 118.842 -1.542 RESID 21 (C): HA 4.760 4.760 5.353 -0.593 RESID 21 (C): C 171.400 171.400 174.569 -3.169 RESID 21 (C): CA 54.900 54.900 55.940 -1.040 RESID 21 (C): CB 27.200 27.200 30.598 -3.398 RESID 21 (C): H 8.690 8.690 8.808 -0.118 RESID 22 (E): N 120.700 120.700 123.239 -2.539 RESID 22 (E): HA 3.410 3.410 3.917 -0.507 RESID 22 (E): C 174.300 174.300 177.300 -3.000 RESID 22 (E): CA 55.100 55.100 58.544 -3.444 RESID 22 (E): CB 26.800 26.800 29.988 -3.188 RESID 22 (E): H 8.530 8.530 8.229 0.301 RESID 23 (G): N 112.300 112.300 114.915 -2.615 RESID 23 (G): C 171.000 171.000 174.724 -3.724 RESID 23 (G): CA 42.400 42.400 44.890 -2.490 RESID 23 (G): H 8.750 8.750 8.740 0.010 RESID 24 (E): N 119.200 119.200 122.053 -2.853 RESID 24 (E): HA 4.330 4.330 4.441 -0.111 RESID 24 (E): C 174.400 174.400 175.636 -1.236 RESID 24 (E): CA 54.100 54.100 56.940 -2.840 RESID 24 (E): CB 28.100 28.100 30.357 -2.257 RESID 24 (E): H 7.130 7.130 7.775 -0.645 RESID 25 (T): N 113.600 113.600 115.319 -1.719 RESID 25 (T): HA 5.510 5.510 4.676 0.834 RESID 25 (T): C 173.100 173.100 174.544 -1.444 RESID 25 (T): CA 57.000 57.000 60.974 -3.974 RESID 25 (T): CB 68.700 68.700 70.894 -2.194 RESID 25 (T): H 9.100 9.100 8.467 0.633 RESID 26 (I): N 120.200 120.200 124.907 -4.707 RESID 26 (I): HA 3.630 3.630 4.042 -0.412 RESID 26 (I): C 174.700 174.700 177.151 -2.451 RESID 26 (I): CA 63.700 63.700 63.596 0.104 RESID 26 (I): CB 33.000 33.000 38.012 -5.012 RESID 26 (I): H 7.860 7.860 8.812 -0.952 RESID 27 (L): N 117.600 117.600 116.646 0.954 RESID 27 (L): HA 3.750 3.750 4.160 -0.410 RESID 27 (L): C 174.000 174.000 178.028 -4.028 RESID 27 (L): CA 54.900 54.900 56.406 -1.506 RESID 27 (L): CB 39.300 39.300 41.162 -1.862 RESID 27 (L): H 6.580 6.580 8.362 -1.782 RESID 28 (D): N 120.000 120.000 120.443 -0.443 RESID 28 (D): HA 4.250 4.250 4.513 -0.263 RESID 28 (D): C 177.900 177.900 177.980 -0.080 RESID 28 (D): CA 55.000 55.000 58.368 -3.368 RESID 28 (D): CB 36.900 36.900 41.120 -4.220 RESID 28 (D): H 7.900 7.900 8.081 -0.181 RESID 29 (I): N 122.200 122.200 119.829 2.371 RESID 29 (I): HA 3.740 3.740 3.935 -0.195 RESID 29 (I): C 175.700 175.700 177.792 -2.092 RESID 29 (I): CA 62.100 62.100 65.185 -3.085 RESID 29 (I): CB 36.500 36.500 37.959 -1.460 RESID 29 (I): H 8.380 8.380 8.819 -0.439 RESID 30 (A): N 122.600 122.600 121.561 1.039 RESID 30 (A): HA 3.340 3.340 3.777 -0.437 RESID 30 (A): C 177.400 177.400 178.848 -1.448 RESID 30 (A): CA 52.800 52.800 55.151 -2.351 RESID 30 (A): CB 16.800 16.800 18.046 -1.246 RESID 30 (A): H 8.320 8.320 7.940 0.380 RESID 31 (Q): N 115.900 115.900 119.440 -3.540 RESID 31 (Q): HA 4.160 4.160 4.176 -0.016 RESID 31 (Q): C 178.100 178.100 178.728 -0.628 RESID 31 (Q): CA 56.700 56.700 58.079 -1.379 RESID 31 (Q): CB 25.200 25.200 28.728 -3.528 RESID 31 (Q): H 8.630 8.630 7.640 0.990 RESID 32 (G): N 108.500 108.500 107.122 1.378 RESID 32 (G): C 171.700 171.700 175.252 -3.552 RESID 32 (G): CA 43.200 43.200 46.208 -3.008 RESID 32 (G): H 8.230 8.230 8.684 -0.454 RESID 33 (H): N 115.400 115.400 119.482 -4.082 RESID 33 (H): HA 4.430 4.430 4.589 -0.159 RESID 33 (H): C 170.100 170.100 174.422 -4.322 RESID 33 (H): CA 53.400 53.400 56.251 -2.851 RESID 33 (H): CB 25.500 25.500 30.301 -4.801 RESID 33 (H): H 7.030 7.030 7.763 -0.733 RESID 34 (N): N 114.000 114.000 115.956 -1.956 RESID 34 (N): HA 4.330 4.330 4.325 0.005 RESID 34 (N): C 172.000 172.000 174.897 -2.897 RESID 34 (N): CA 52.100 52.100 53.887 -1.787 RESID 34 (N): CB 34.000 34.000 36.458 -2.458 RESID 34 (N): H 7.680 7.680 8.058 -0.378 RESID 35 (L): N 115.700 115.700 118.154 -2.454 RESID 35 (L): HA 4.250 4.250 4.160 0.090 RESID 35 (L): C 174.900 174.900 177.281 -2.381 RESID 35 (L): CA 51.300 51.300 55.216 -3.916 RESID 35 (L): CB 39.200 39.200 42.446 -3.246 RESID 35 (L): H 7.970 7.970 7.545 0.425 RESID 36 (D): N 120.200 120.200 123.895 -3.695 RESID 36 (D): HA 4.430 4.430 4.520 -0.090 RESID 36 (D): C 171.100 171.100 174.711 -3.611 RESID 36 (D): CA 51.000 51.000 54.784 -3.784 RESID 36 (D): CB 36.200 36.200 39.961 -3.761 RESID 36 (D): H 8.580 8.580 8.687 -0.107 RESID 37 (M): N 123.000 123.000 119.620 3.380 RESID 37 (M): HA 4.280 4.280 4.790 -0.510 RESID 37 (M): C 171.200 171.200 174.138 -2.938 RESID 37 (M): CA 52.800 52.800 54.993 -2.193 RESID 37 (M): CB 33.000 33.000 35.639 -2.639 RESID 37 (M): H 7.690 7.690 7.655 0.035 RESID 38 (E): N 126.800 126.800 124.086 2.714 RESID 38 (E): HA 4.290 4.290 4.408 -0.118 RESID 38 (E): C 174.300 174.300 177.404 -3.104 RESID 38 (E): CA 53.200 53.200 55.786 -2.586 RESID 38 (E): CB 29.400 29.400 29.597 -0.197 RESID 38 (E): H 8.940 8.940 8.705 0.235 RESID 39 (G): N 112.500 112.500 111.357 1.143 RESID 39 (G): C 171.100 171.100 174.123 -3.023 RESID 39 (G): CA 42.400 42.400 45.082 -2.682 RESID 40 (A): N 120.600 120.600 126.994 -6.394 RESID 51 (H): C 170.700 170.700 174.765 -4.065 RESID 51 (H): CA 52.800 52.800 55.651 -2.851 RESID 51 (H): CB 27.700 27.700 30.225 -2.525 RESID 52 (V): N 119.100 119.100 121.683 -2.583 RESID 52 (V): HA 4.610 4.610 5.160 -0.550 RESID 52 (V): C 170.100 170.100 173.959 -3.859 RESID 52 (V): CA 56.700 56.700 59.049 -2.349 RESID 52 (V): CB 33.800 33.800 35.162 -1.362 RESID 52 (V): H 9.400 9.400 8.533 0.867 RESID 53 (I): N 121.900 121.900 121.345 0.555 RESID 53 (I): HA 4.010 4.010 4.765 -0.755 RESID 53 (I): C 174.400 174.400 173.705 0.695 RESID 53 (I): CA 58.700 58.700 58.382 0.318 RESID 53 (I): CB 36.300 36.300 41.497 -5.197 RESID 53 (I): H 8.690 8.690 8.022 0.668 RESID 54 (V): N 129.700 129.700 126.685 3.015 RESID 54 (V): HA 3.870 3.870 4.771 -0.901 RESID 54 (V): C 172.500 172.500 175.172 -2.672 RESID 54 (V): CA 60.900 60.900 59.746 1.154 RESID 54 (V): CB 29.600 29.600 34.602 -5.002 RESID 54 (V): H 8.320 8.320 8.570 -0.250 RESID 55 (D): N 129.000 129.000 127.586 1.414 RESID 55 (D): HA 4.590 4.590 4.664 -0.074 RESID 55 (D): C 173.700 173.700 175.232 -1.532 RESID 55 (D): CA 50.700 50.700 53.700 -3.000 RESID 55 (D): CB 40.500 40.500 42.042 -1.542 RESID 55 (D): H 8.150 8.150 8.138 0.012 RESID 56 (P): HA 4.170 4.170 4.286 -0.116 RESID 56 (P): C 174.900 174.900 177.794 -2.894 RESID 56 (P): CA 63.000 63.000 65.041 -2.041 RESID 56 (P): CB 29.400 29.400 31.825 -2.425 RESID 57 (D): N 117.200 117.200 117.950 -0.750 RESID 57 (D): HA 4.370 4.370 4.357 0.013 RESID 57 (D): C 174.100 174.100 176.946 -2.846 RESID 57 (D): CA 53.700 53.700 56.677 -2.977 RESID 57 (D): CB 36.800 36.800 40.908 -4.108 RESID 57 (D): H 9.110 9.110 8.690 0.420 RESID 58 (Y): N 115.700 115.700 116.475 -0.775 RESID 58 (Y): HA 4.360 4.360 4.431 -0.071 RESID 58 (Y): C 173.200 173.200 177.862 -4.662 RESID 58 (Y): CA 56.700 56.700 59.888 -3.188 RESID 58 (Y): CB 38.900 38.900 39.131 -0.231 RESID 58 (Y): H 8.200 8.200 7.643 0.557 RESID 59 (Y): N 119.800 119.800 121.186 -1.386 RESID 59 (Y): HA 3.780 3.780 4.203 -0.423 RESID 59 (Y): CA 60.100 60.100 59.754 0.346 RESID 59 (Y): CB 36.400 36.400 38.171 -1.771 RESID 59 (Y): H 7.420 7.420 8.172 -0.752 RESID 60 (D): N 115.300 115.300 118.369 -3.069 RESID 60 (D): HA 4.360 4.360 4.479 -0.119 RESID 60 (D): C 173.100 173.100 176.375 -3.275 RESID 60 (D): CA 53.400 53.400 55.611 -2.211 RESID 60 (D): CB 37.500 37.500 40.602 -3.102 RESID 60 (D): H 8.450 8.450 8.352 0.098 RESID 61 (A): N 120.100 120.100 120.512 -0.412 RESID 61 (A): HA 4.180 4.180 4.506 -0.326 RESID 61 (A): C 175.000 175.000 177.014 -2.014 RESID 61 (A): CA 49.300 49.300 51.865 -2.565 RESID 61 (A): CB 16.200 16.200 20.362 -4.162 RESID 61 (A): H 7.310 7.310 7.395 -0.085 RESID 62 (L): N 118.000 118.000 120.932 -2.932 RESID 62 (L): HA 4.290 4.290 4.722 -0.432 RESID 62 (L): C 171.800 171.800 174.600 -2.800 RESID 62 (L): CA 50.100 50.100 52.038 -1.938 RESID 62 (L): CB 38.700 38.700 43.523 -4.823 RESID 62 (L): H 6.780 6.780 7.399 -0.619 RESID 63 (P): HA 4.320 4.320 4.462 -0.142 RESID 63 (P): C 173.500 173.500 175.933 -2.433 RESID 63 (P): CA 59.700 59.700 62.238 -2.538 RESID 63 (P): CB 28.500 28.500 32.414 -3.914 RESID 64 (E): N 124.200 124.200 118.861 5.339 RESID 64 (E): HA 4.180 4.180 4.550 -0.370 RESID 64 (E): C 172.300 172.300 174.877 -2.577 RESID 64 (E): CA 52.500 52.500 53.840 -1.340 RESID 64 (E): CB 25.800 25.800 30.486 -4.686 RESID 64 (E): H 8.550 8.550 8.297 0.253 RESID 65 (P): HA 4.200 4.200 4.789 -0.589 RESID 65 (P): C 174.600 174.600 176.359 -1.759 RESID 65 (P): CA 60.600 60.600 62.077 -1.477 RESID 65 (P): CB 28.500 28.500 32.649 -4.149 RESID 66 (E): N 123.000 123.000 118.853 4.147 RESID 66 (E): HA 4.330 4.330 4.060 0.270 RESID 66 (E): C 174.200 174.200 177.218 -3.018 RESID 66 (E): CA 52.500 52.500 57.212 -4.712 RESID 66 (E): CB 27.300 27.300 30.403 -3.103 RESID 66 (E): H 8.950 8.950 8.544 0.406 RESID 67 (D): N 120.500 120.500 123.423 -2.923 RESID 67 (D): HA 4.240 4.240 4.589 -0.349 RESID 67 (D): C 174.900 174.900 176.851 -1.951 RESID 67 (D): CA 55.400 55.400 56.349 -0.948 RESID 67 (D): CB 37.500 37.500 40.879 -3.378 RESID 67 (D): H 8.710 8.710 8.650 0.060 RESID 68 (D): N 116.700 116.700 116.253 0.447 RESID 68 (D): HA 4.240 4.240 4.548 -0.308 RESID 68 (D): C 175.500 175.500 177.323 -1.823 RESID 68 (D): CA 54.300 54.300 55.972 -1.672 RESID 68 (D): CB 36.500 36.500 41.141 -4.641 RESID 68 (D): H 8.430 8.430 8.137 0.293 RESID 69 (E): N 122.700 122.700 119.060 3.640 RESID 69 (E): HA 4.150 4.150 4.139 0.011 RESID 69 (E): C 175.200 175.200 178.877 -3.677 RESID 69 (E): CA 56.200 56.200 59.420 -3.220 RESID 69 (E): CB 26.000 26.000 29.967 -3.967 RESID 69 (E): H 7.390 7.390 7.912 -0.522 RESID 70 (N): N 118.600 118.600 117.710 0.890 RESID 70 (N): HA 4.360 4.360 4.546 -0.186 RESID 70 (N): C 175.200 175.200 176.297 -1.097 RESID 70 (N): CA 53.700 53.700 55.047 -1.347 RESID 70 (N): CB 34.800 34.800 37.630 -2.830 RESID 70 (N): H 8.010 8.010 8.440 -0.430 RESID 71 (D): N 119.300 119.300 119.134 0.166 RESID 71 (D): HA 4.250 4.250 4.448 -0.198 RESID 71 (D): C 176.000 176.000 177.397 -1.397 RESID 71 (D): CA 54.600 54.600 56.534 -1.934 RESID 71 (D): CB 37.200 37.200 40.694 -3.494 RESID 71 (D): H 8.250 8.250 8.380 -0.130 RESID 72 (M): N 117.400 117.400 117.426 -0.026 RESID 72 (M): HA 4.370 4.370 4.219 0.151 RESID 72 (M): C 177.800 177.800 177.871 -0.071 RESID 72 (M): CA 53.700 53.700 58.402 -4.702 RESID 72 (M): CB 32.400 32.400 32.782 -0.382 RESID 72 (M): H 7.240 7.240 7.467 -0.227 RESID 73 (L): N 122.600 122.600 120.545 2.055 RESID 73 (L): HA 3.760 3.760 4.592 -0.832 RESID 73 (L): C 175.700 175.700 179.530 -3.830 RESID 73 (L): CA 54.900 54.900 56.735 -1.835 RESID 73 (L): CB 38.100 38.100 41.823 -3.723 RESID 73 (L): H 8.680 8.680 7.388 1.292 RESID 74 (D): N 115.500 115.500 119.385 -3.885 RESID 74 (D): HA 4.340 4.340 4.332 0.008 RESID 74 (D): C 174.700 174.700 177.673 -2.973 RESID 74 (D): CA 54.300 54.300 56.913 -2.613 RESID 74 (D): CB 38.200 38.200 40.788 -2.588 RESID 74 (D): H 7.490 7.490 7.736 -0.246 RESID 75 (L): N 116.300 116.300 117.539 -1.239 RESID 75 (L): HA 4.300 4.300 4.232 0.068 RESID 75 (L): C 174.500 174.500 176.751 -2.251 RESID 75 (L): CA 51.300 51.300 55.434 -4.134 RESID 75 (L): CB 39.600 39.600 41.771 -2.171 RESID 75 (L): H 6.980 6.980 7.626 -0.646 RESID 76 (A): N 123.900 123.900 119.839 4.061 RESID 76 (A): HA 4.100 4.100 4.354 -0.254 RESID 76 (A): C 174.500 174.500 176.082 -1.582 RESID 76 (A): CA 49.500 49.500 51.299 -1.799 RESID 76 (A): CB 15.400 15.400 20.168 -4.768 RESID 76 (A): H 7.690 7.690 7.602 0.088 RESID 77 (Y): N 122.100 122.100 124.707 -2.607 RESID 77 (Y): HA 4.430 4.430 4.289 0.141 RESID 77 (Y): C 174.400 174.400 177.130 -2.730 RESID 77 (Y): CA 54.900 54.900 59.623 -4.723 RESID 77 (Y): CB 35.700 35.700 39.233 -3.533 RESID 77 (Y): H 8.040 8.040 8.795 -0.755 RESID 78 (G): N 114.000 114.000 114.664 -0.664 RESID 78 (G): C 171.700 171.700 173.937 -2.237 RESID 78 (G): CA 43.800 43.800 44.625 -0.825 RESID 78 (G): H 8.460 8.460 7.779 0.681 RESID 79 (L): N 119.000 119.000 120.227 -1.227 RESID 79 (L): HA 3.790 3.790 4.511 -0.721 RESID 79 (L): C 173.900 173.900 176.528 -2.628 RESID 79 (L): CA 54.000 54.000 54.857 -0.857 RESID 79 (L): CB 39.900 39.900 42.874 -2.974 RESID 79 (L): H 7.110 7.110 7.985 -0.875 RESID 80 (T): N 118.200 118.200 119.610 -1.410 RESID 80 (T): HA 4.860 4.860 4.440 0.420 RESID 80 (T): C 173.300 173.300 175.563 -2.263 RESID 80 (T): CA 57.600 57.600 61.050 -3.450 RESID 80 (T): CB 71.000 71.000 69.891 1.109 RESID 80 (T): H 9.220 9.220 7.885 1.335 RESID 81 (E): N 118.000 118.000 119.894 -1.894 RESID 81 (E): HA 4.110 4.110 4.109 0.001 RESID 81 (E): C 173.900 173.900 176.784 -2.884 RESID 81 (E): CA 55.400 55.400 58.599 -3.199 RESID 81 (E): CB 26.700 26.700 29.576 -2.876 RESID 81 (E): H 9.040 9.040 8.817 0.223 RESID 82 (T): N 106.500 106.500 104.991 1.509 RESID 82 (T): HA 3.950 3.950 3.890 0.060 RESID 82 (T): C 171.700 171.700 173.171 -1.471 RESID 82 (T): CA 56.800 56.800 60.417 -3.617 RESID 82 (T): CB 63.800 63.800 68.550 -4.750 RESID 82 (T): H 7.670 7.670 7.566 0.104 RESID 83 (S): N 121.400 121.400 118.299 3.101 RESID 83 (S): HA 5.080 5.080 4.596 0.484 RESID 83 (S): C 170.900 170.900 173.418 -2.518 RESID 83 (S): CA 59.000 59.000 58.892 0.108 RESID 83 (S): CB 61.700 61.700 63.921 -2.221 RESID 83 (S): H 6.940 6.940 7.436 -0.496 RESID 84 (R): N 119.000 119.000 124.349 -5.349 RESID 84 (R): HA 4.870 4.870 4.666 0.204 RESID 84 (R): C 172.400 172.400 173.950 -1.550 RESID 84 (R): CA 49.300 49.300 54.742 -5.442 RESID 84 (R): CB 32.400 32.400 32.943 -0.543 RESID 84 (R): H 9.300 9.300 8.820 0.480 RESID 85 (L): N 120.600 120.600 118.480 2.120 RESID 85 (L): HA 3.780 3.780 5.425 -1.645 RESID 85 (L): CA 53.700 53.700 53.612 0.088 RESID 85 (L): CB 40.000 40.000 44.495 -4.495 RESID 85 (L): H 9.430 9.430 8.426 1.004 RESID 88 (Q): HA 4.430 4.430 4.244 0.186 RESID 88 (Q): C 172.500 172.500 174.687 -2.187 RESID 88 (Q): CA 51.000 51.000 56.582 -5.582 RESID 88 (Q): CB 27.000 27.000 28.522 -1.522 RESID 89 (I): N 118.700 118.700 117.607 1.093 RESID 89 (I): HA 4.200 4.200 4.345 -0.145 RESID 89 (I): C 171.000 171.000 172.765 -1.765 RESID 89 (I): CA 57.000 57.000 59.904 -2.904 RESID 89 (I): CB 36.300 36.300 40.667 -4.367 RESID 89 (I): H 6.960 6.960 7.125 -0.165 RESID 90 (K): N 124.100 124.100 126.825 -2.725 RESID 90 (K): HA 4.450 4.450 4.933 -0.483 RESID 90 (K): C 173.500 173.500 175.758 -2.258 RESID 90 (K): CA 51.500 51.500 53.905 -2.405 RESID 90 (K): CB 31.900 31.900 34.154 -2.254 RESID 90 (K): H 8.320 8.320 8.111 0.209 RESID 91 (M): N 118.300 118.300 119.424 -1.124 RESID 91 (M): HA 4.330 4.330 4.568 -0.238 RESID 91 (M): C 174.300 174.300 176.378 -2.078 RESID 91 (M): CA 51.800 51.800 55.173 -3.373 RESID 91 (M): CB 27.200 27.200 31.677 -4.477 RESID 91 (M): H 8.620 8.620 8.416 0.204 RESID 92 (S): N 116.600 116.600 117.727 -1.127 RESID 92 (S): HA 4.610 4.610 4.915 -0.305 RESID 92 (S): C 171.300 171.300 174.889 -3.589 RESID 92 (S): CA 54.000 54.000 55.973 -1.973 RESID 92 (S): CB 63.700 63.700 66.371 -2.671 RESID 92 (S): H 6.980 6.980 8.238 -1.258 RESID 93 (K): N 121.700 121.700 119.089 2.611 RESID 93 (K): HA 3.970 3.970 4.236 -0.266 RESID 93 (K): C 175.200 175.200 177.999 -2.799 RESID 93 (K): CA 56.700 56.700 58.590 -1.890 RESID 93 (K): CB 29.100 29.100 32.221 -3.121 RESID 93 (K): H 9.270 9.270 8.899 0.371 RESID 94 (D): N 116.600 116.600 119.752 -3.152 RESID 94 (D): HA 4.360 4.360 4.540 -0.180 RESID 94 (D): C 174.300 174.300 176.944 -2.644 RESID 94 (D): CA 53.700 53.700 55.998 -2.299 RESID 94 (D): CB 37.900 37.900 41.094 -3.194 RESID 94 (D): H 8.040 8.040 8.057 -0.017 RESID 95 (I): N 108.900 108.900 111.540 -2.640 RESID 95 (I): HA 4.660 4.660 4.727 -0.067 RESID 95 (I): C 170.600 170.600 174.935 -4.335 RESID 95 (I): CA 57.300 57.300 59.608 -2.308 RESID 95 (I): CB 35.200 35.200 38.624 -3.425 RESID 95 (I): H 7.280 7.280 7.226 0.054 RESID 96 (D): N 119.700 119.700 123.668 -3.968 RESID 96 (D): HA 4.180 4.180 4.464 -0.284 RESID 96 (D): C 174.900 174.900 176.653 -1.753 RESID 96 (D): CA 53.700 53.700 54.820 -1.120 RESID 96 (D): CB 39.000 39.000 39.502 -0.502 RESID 96 (D): H 6.960 6.960 7.676 -0.716 RESID 97 (G): N 118.500 118.500 113.585 4.915 RESID 97 (G): C 170.500 170.500 174.078 -3.578 RESID 97 (G): CA 42.300 42.300 44.203 -1.903 RESID 97 (G): H 9.260 9.260 8.224 1.036 RESID 98 (I): N 121.300 121.300 121.349 -0.049 RESID 98 (I): HA 4.600 4.600 2.494 2.106 RESID 98 (I): CA 58.600 58.600 62.092 -3.492 RESID 98 (I): CB 34.700 34.700 38.453 -3.753 RESID 98 (I): H 7.660 7.660 7.904 -0.244 RESID 99 (R): HA 5.350 5.350 5.227 0.123 RESID 99 (R): C 172.200 172.200 175.168 -2.968 RESID 99 (R): CA 50.100 50.100 54.182 -4.082 RESID 99 (R): CB 30.500 30.500 33.194 -2.693 RESID 100 (V): N 115.100 115.100 116.671 -1.571 RESID 100 (V): HA 4.820 4.820 5.144 -0.324 RESID 100 (V): C 169.600 169.600 173.401 -3.801 RESID 100 (V): CA 55.200 55.200 59.559 -4.359 RESID 100 (V): CB 32.100 32.100 36.392 -4.292 RESID 100 (V): H 8.440 8.440 8.936 -0.496 RESID 101 (A): N 123.500 123.500 123.211 0.289 RESID 101 (A): HA 5.310 5.310 4.775 0.535 RESID 101 (A): C 174.400 174.400 175.400 -1.000 RESID 101 (A): CA 47.000 47.000 50.130 -3.130 RESID 101 (A): CB 18.800 18.800 21.515 -2.715 RESID 101 (A): H 9.070 9.070 8.890 0.180 RESID 102 (L): N 120.600 120.600 121.523 -0.923 RESID 102 (L): HA 4.570 4.570 5.011 -0.441 RESID 102 (L): C 171.900 171.900 174.409 -2.509 RESID 102 (L): CA 53.000 53.000 52.638 0.362 RESID 102 (L): CB 37.900 37.900 45.105 -7.205 RESID 102 (L): H 8.230 8.230 8.172 0.058 RESID 103 (P): HA 4.290 4.290 4.686 -0.396 RESID 103 (P): C 173.400 173.400 177.194 -3.794 RESID 103 (P): CA 59.600 59.600 62.246 -2.646 RESID 103 (P): CB 29.200 29.200 32.775 -3.575 RESID 104 (Q): N 122.000 122.000 118.329 3.671 RESID 105 (M): C 172.800 172.800 175.796 -2.996 RESID 105 (M): CA 52.200 52.200 56.019 -3.819 RESID 105 (M): CB 31.300 31.300 32.490 -1.190 RESID 106 (T): N 114.500 114.500 116.023 -1.523 RESID 106 (T): HA 4.370 4.370 4.783 -0.413 RESID 106 (T): C 170.700 170.700 174.111 -3.411 RESID 106 (T): CA 58.500 58.500 61.114 -2.614 RESID 106 (T): CB 67.900 67.900 70.450 -2.550 RESID 106 (T): H 8.220 8.220 8.360 -0.140 RESID 107 (R): N 122.800 122.800 122.529 0.271 RESID 107 (R): HA 4.240 4.240 4.800 -0.560 RESID 107 (R): C 172.400 172.400 174.975 -2.575 RESID 107 (R): CA 53.000 53.000 54.151 -1.151 RESID 107 (R): CB 27.100 27.100 33.483 -6.383 RESID 107 (R): H 8.220 8.220 8.633 -0.413 RESID 108 (N): N 121.900 121.900 117.906 3.994 RESID 108 (N): HA 4.420 4.420 4.460 -0.040 RESID 108 (N): C 174.200 174.200 175.187 -0.987 RESID 108 (N): CA 51.800 51.800 54.066 -2.267 RESID 108 (N): CB 36.400 36.400 39.067 -2.667 RESID 108 (N): H 8.320 8.320 8.514 -0.194 RESID 109 (V): N 121.200 121.200 114.728 6.472 RESID 109 (V): C 173.000 173.000 175.307 -2.307 RESID 109 (V): CA 60.400 60.400 61.923 -1.523 RESID 109 (V): CB 30.400 30.400 32.528 -2.128 RESID 109 (V): H 8.450 8.450 8.303 0.147 RESID 110 (N): N 121.200 121.200 122.573 -1.373 RESID 110 (N): C 172.100 172.100 174.466 -2.366 RESID 110 (N): CA 50.400 50.400 53.660 -3.260 RESID 110 (N): CB 36.200 36.200 39.027 -2.827 RESID 111 (N): N 119.500 119.500 119.287 0.213 RESID 111 (N): C 172.200 172.200 174.437 -2.237 RESID 111 (N): CA 50.700 50.700 52.440 -1.740 RESID 111 (N): CB 36.200 36.200 40.567 -4.367 RESID 112 (N): N 118.800 118.800 122.978 -4.178 RESID 112 (N): HA 4.580 4.580 4.857 -0.277 RESID 112 (N): C 172.000 172.000 174.232 -2.232 RESID 112 (N): CA 50.600 50.600 53.283 -2.683 RESID 112 (N): CB 36.300 36.300 41.072 -4.772 RESID 113 (D): N 120.000 120.000 124.790 -4.790 RESID 113 (D): HA 4.440 4.440 4.746 -0.306 RESID 113 (D): C 173.000 173.000 175.713 -2.713 RESID 113 (D): CA 51.600 51.600 54.382 -2.782 RESID 113 (D): CB 38.100 38.100 41.797 -3.697 RESID 113 (D): H 8.060 8.060 8.397 -0.337 RESID 114 (F): N 120.000 120.000 122.136 -2.136 RESID 114 (F): HA 4.610 4.610 4.761 -0.151 RESID 114 (F): C 172.300 172.300 174.593 -2.293 RESID 114 (F): CA 54.900 54.900 57.866 -2.966 RESID 114 (F): CB 36.500 36.500 41.108 -4.608 RESID 114 (F): H 8.000 8.000 8.518 -0.518 N HA C CA CB H RESID 3 (E): 1.598 -0.478 -3.233 -1.879 -3.746 0.329 RESID 4 (L): -2.930 -0.479 -2.107 -2.850 -5.428 -0.568 RESID 5 (K): -0.103 -0.090 -2.332 -1.992 -3.610 0.322 RESID 6 (I): -5.049 -0.510 -3.641 -4.039 -2.976 -0.376 RESID 7 (T): -2.917 0.161 -3.532 -2.737 -1.027 -0.136 RESID 8 (F): -0.849 -0.401 -2.976 -1.323 -1.387 -0.007 RESID 9 (I): -0.636 -0.015 -2.357 -2.864 -2.868 0.655 RESID 10 (L): -0.883 0.177 -1.898 -3.388 -4.508 0.002 RESID 11 (K): -1.876 -0.120 -3.617 -1.125 -3.279 0.247 RESID 12 (D): -2.699 -0.135 -1.817 -2.719 -3.790 -0.491 RESID 13 (G): 0.915 ----- -2.994 -3.270 ----- 0.133 RESID 14 (S): 1.949 0.061 -4.606 -2.334 -3.022 0.171 RESID 15 (Q): -4.988 0.609 -2.565 -3.572 -1.330 -0.233 RESID 16 (K): -3.461 -0.224 -3.168 -2.801 -1.339 0.223 RESID 17 (T): 0.841 0.229 -3.049 -2.003 -1.779 -0.200 RESID 18 (Y): -1.003 0.044 -0.982 -1.639 -2.968 -0.112 RESID 19 (E): ----- ----- -1.369 -2.754 -2.794 ----- RESID 20 (V): -0.952 0.291 -2.682 -3.210 -2.765 0.256 RESID 21 (C): -1.542 -0.593 -3.169 -1.040 -3.398 -0.118 RESID 22 (E): -2.539 -0.507 -3.000 -3.444 -3.188 0.301 RESID 23 (G): -2.615 ----- -3.724 -2.490 ----- 0.010 RESID 24 (E): -2.853 -0.111 -1.236 -2.840 -2.257 -0.645 RESID 25 (T): -1.719 0.834 -1.444 -3.974 -2.194 0.633 RESID 26 (I): -4.707 -0.412 -2.451 0.104 -5.012 -0.952 RESID 27 (L): 0.954 -0.410 -4.028 -1.506 -1.862 -1.782 RESID 28 (D): -0.443 -0.263 -0.080 -3.368 -4.220 -0.181 RESID 29 (I): 2.371 -0.195 -2.092 -3.085 -1.460 -0.439 RESID 30 (A): 1.039 -0.437 -1.448 -2.351 -1.246 0.380 RESID 31 (Q): -3.540 -0.016 -0.628 -1.379 -3.528 0.990 RESID 32 (G): 1.378 ----- -3.552 -3.008 ----- -0.454 RESID 33 (H): -4.082 -0.159 -4.322 -2.851 -4.801 -0.733 RESID 34 (N): -1.956 0.005 -2.897 -1.787 -2.458 -0.378 RESID 35 (L): -2.454 0.090 -2.381 -3.916 -3.246 0.425 RESID 36 (D): -3.695 -0.090 -3.611 -3.784 -3.761 -0.107 RESID 37 (M): 3.380 -0.510 -2.938 -2.193 -2.639 0.035 RESID 38 (E): 2.714 -0.118 -3.104 -2.586 -0.197 0.235 RESID 39 (G): 1.143 ----- -3.023 -2.682 ----- ----- RESID 40 (A): -6.394 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -4.065 -2.851 -2.525 ----- RESID 52 (V): -2.583 -0.550 -3.859 -2.349 -1.362 0.867 RESID 53 (I): 0.555 -0.755 0.695 0.318 -5.197 0.668 RESID 54 (V): 3.015 -0.901 -2.672 1.154 -5.002 -0.250 RESID 55 (D): 1.414 -0.074 -1.532 -3.000 -1.542 0.012 RESID 56 (P): ----- -0.116 -2.894 -2.041 -2.425 ----- RESID 57 (D): -0.750 0.013 -2.846 -2.977 -4.108 0.420 RESID 58 (Y): -0.775 -0.071 -4.662 -3.188 -0.231 0.557 RESID 59 (Y): -1.386 -0.423 ----- 0.346 -1.771 -0.752 RESID 60 (D): -3.069 -0.119 -3.275 -2.211 -3.102 0.098 RESID 61 (A): -0.412 -0.326 -2.014 -2.565 -4.162 -0.085 RESID 62 (L): -2.932 -0.432 -2.800 -1.938 -4.823 -0.619 RESID 63 (P): ----- -0.142 -2.433 -2.538 -3.914 ----- RESID 64 (E): 5.339 -0.370 -2.577 -1.340 -4.686 0.253 RESID 65 (P): ----- -0.589 -1.759 -1.477 -4.149 ----- RESID 66 (E): 4.147 0.270 -3.018 -4.712 -3.103 0.406 RESID 67 (D): -2.923 -0.349 -1.951 -0.948 -3.378 0.060 RESID 68 (D): 0.447 -0.308 -1.823 -1.672 -4.641 0.293 RESID 69 (E): 3.640 0.011 -3.677 -3.220 -3.967 -0.522 RESID 70 (N): 0.890 -0.186 -1.097 -1.347 -2.830 -0.430 RESID 71 (D): 0.166 -0.198 -1.397 -1.934 -3.494 -0.130 RESID 72 (M): -0.026 0.151 -0.071 -4.702 -0.382 -0.227 RESID 73 (L): 2.055 -0.832 -3.830 -1.835 -3.723 1.292 RESID 74 (D): -3.885 0.008 -2.973 -2.613 -2.588 -0.246 RESID 75 (L): -1.239 0.068 -2.251 -4.134 -2.171 -0.646 RESID 76 (A): 4.061 -0.254 -1.582 -1.799 -4.768 0.088 RESID 77 (Y): -2.607 0.141 -2.730 -4.723 -3.533 -0.755 RESID 78 (G): -0.664 ----- -2.237 -0.825 ----- 0.681 RESID 79 (L): -1.227 -0.721 -2.628 -0.857 -2.974 -0.875 RESID 80 (T): -1.410 0.420 -2.263 -3.450 1.109 1.335 RESID 81 (E): -1.894 0.001 -2.884 -3.199 -2.876 0.223 RESID 82 (T): 1.509 0.060 -1.471 -3.617 -4.750 0.104 RESID 83 (S): 3.101 0.484 -2.518 0.108 -2.221 -0.496 RESID 84 (R): -5.349 0.204 -1.550 -5.442 -0.543 0.480 RESID 85 (L): 2.120 -1.645 ----- 0.088 -4.495 1.004 RESID 88 (Q): ----- 0.186 -2.187 -5.582 -1.522 ----- RESID 89 (I): 1.093 -0.145 -1.765 -2.904 -4.367 -0.165 RESID 90 (K): -2.725 -0.483 -2.258 -2.405 -2.254 0.209 RESID 91 (M): -1.124 -0.238 -2.078 -3.373 -4.477 0.204 RESID 92 (S): -1.127 -0.305 -3.589 -1.973 -2.671 -1.258 RESID 93 (K): 2.611 -0.266 -2.799 -1.890 -3.121 0.371 RESID 94 (D): -3.152 -0.180 -2.644 -2.299 -3.194 -0.017 RESID 95 (I): -2.640 -0.067 -4.335 -2.308 -3.425 0.054 RESID 96 (D): -3.968 -0.284 -1.753 -1.120 -0.502 -0.716 RESID 97 (G): 4.915 ----- -3.578 -1.903 ----- 1.036 RESID 98 (I): -0.049 2.106 ----- -3.492 -3.753 -0.244 RESID 99 (R): ----- 0.123 -2.968 -4.082 -2.693 ----- RESID 100 (V): -1.571 -0.324 -3.801 -4.359 -4.292 -0.496 RESID 101 (A): 0.289 0.535 -1.000 -3.130 -2.715 0.180 RESID 102 (L): -0.923 -0.441 -2.509 0.362 -7.205 0.058 RESID 103 (P): ----- -0.396 -3.794 -2.646 -3.575 ----- RESID 104 (Q): 3.671 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -2.996 -3.819 -1.190 ----- RESID 106 (T): -1.523 -0.413 -3.411 -2.614 -2.550 -0.140 RESID 107 (R): 0.271 -0.560 -2.575 -1.151 -6.383 -0.413 RESID 108 (N): 3.994 -0.040 -0.987 -2.267 -2.667 -0.194 RESID 109 (V): 6.472 ----- -2.307 -1.523 -2.128 0.147 RESID 110 (N): -1.373 ----- -2.366 -3.260 -2.827 ----- RESID 111 (N): 0.213 ----- -2.237 -1.740 -4.367 ----- RESID 112 (N): -4.178 -0.277 -2.232 -2.683 -4.772 ----- RESID 113 (D): -4.790 -0.306 -2.713 -2.782 -3.697 -0.337 RESID 114 (F): -2.136 -0.151 -2.293 -2.966 -4.608 -0.518 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 91 Average Difference: 0.627 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 95 Average Difference: 0.123 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 2.727 ppm Count: 96 Average Difference: 2.540 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 2.757 ppm Count: 99 Average Difference: 2.459 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 3.384 ppm Count: 93 Average Difference: 3.074 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 85 Average Difference: 0.024 +/- 0.539 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.417 -0.177 RESID 2 (E): C 173.400 173.400 175.493 -2.093 RESID 2 (E): CA 53.600 53.600 56.030 -2.430 RESID 2 (E): CB 27.000 27.000 30.342 -3.342 RESID 3 (E): N 121.100 121.100 120.813 0.287 RESID 3 (E): HA 4.380 4.380 4.591 -0.211 RESID 3 (E): C 173.000 173.000 176.192 -3.192 RESID 3 (E): CA 54.400 54.400 57.363 -2.963 RESID 3 (E): CB 27.100 27.100 30.279 -3.179 RESID 3 (E): H 8.510 8.510 8.071 0.439 RESID 4 (L): N 122.500 122.500 122.899 -0.399 RESID 4 (L): HA 4.550 4.550 4.810 -0.260 RESID 4 (L): C 173.000 173.000 174.742 -1.742 RESID 4 (L): CA 50.500 50.500 53.286 -2.786 RESID 4 (L): CB 41.700 41.700 46.932 -5.232 RESID 4 (L): H 8.470 8.470 8.800 -0.330 RESID 5 (K): N 119.200 119.200 119.389 -0.189 RESID 5 (K): HA 5.420 5.420 5.236 0.184 RESID 5 (K): C 172.300 172.300 174.320 -2.020 RESID 5 (K): CA 52.300 52.300 54.901 -2.602 RESID 5 (K): CB 33.000 33.000 36.621 -3.621 RESID 5 (K): H 8.580 8.580 8.229 0.351 RESID 6 (I): N 116.900 116.900 121.374 -4.474 RESID 6 (I): HA 4.110 4.110 4.626 -0.516 RESID 6 (I): C 169.800 169.800 173.264 -3.464 RESID 6 (I): CA 55.500 55.500 59.217 -3.717 RESID 6 (I): CB 38.000 38.000 41.716 -3.716 RESID 6 (I): H 8.180 8.180 9.038 -0.858 RESID 7 (T): N 122.800 122.800 124.469 -1.669 RESID 7 (T): HA 5.220 5.220 5.099 0.121 RESID 7 (T): C 169.900 169.900 173.457 -3.557 RESID 7 (T): CA 58.400 58.400 60.923 -2.523 RESID 7 (T): CB 68.700 68.700 70.005 -1.305 RESID 7 (T): H 8.580 8.580 8.539 0.041 RESID 8 (F): N 124.100 124.100 123.347 0.753 RESID 8 (F): HA 5.150 5.150 5.479 -0.329 RESID 8 (F): C 172.300 172.300 175.007 -2.707 RESID 8 (F): CA 53.600 53.600 55.599 -1.999 RESID 8 (F): CB 40.100 40.100 42.347 -2.247 RESID 8 (F): H 9.300 9.300 9.288 0.012 RESID 9 (I): N 122.600 122.600 121.378 1.222 RESID 9 (I): HA 4.580 4.580 4.694 -0.114 RESID 9 (I): C 173.600 173.600 176.349 -2.749 RESID 9 (I): CA 58.200 58.200 60.973 -2.773 RESID 9 (I): CB 34.500 34.500 38.891 -4.391 RESID 9 (I): H 9.150 9.150 8.422 0.728 RESID 10 (L): N 126.500 126.500 125.966 0.534 RESID 10 (L): HA 4.320 4.320 4.591 -0.271 RESID 10 (L): C 176.500 176.500 178.646 -2.146 RESID 10 (L): CA 52.200 52.200 53.940 -1.740 RESID 10 (L): CB 37.500 37.500 42.396 -4.896 RESID 10 (L): H 9.040 9.040 8.847 0.193 RESID 11 (K): N 118.700 118.700 121.734 -3.034 RESID 11 (K): HA 3.960 3.960 4.101 -0.141 RESID 11 (K): C 174.100 174.100 177.532 -3.432 RESID 11 (K): CA 57.400 57.400 58.912 -1.512 RESID 11 (K): CB 28.900 28.900 32.302 -3.402 RESID 11 (K): H 8.610 8.610 8.845 -0.235 RESID 12 (D): N 114.400 114.400 116.069 -1.669 RESID 12 (D): HA 4.520 4.520 4.605 -0.085 RESID 12 (D): C 174.500 174.500 176.916 -2.416 RESID 12 (D): CA 50.400 50.400 53.782 -3.382 RESID 12 (D): CB 37.200 37.200 40.896 -3.696 RESID 12 (D): H 7.660 7.660 7.968 -0.308 RESID 13 (G): N 109.100 109.100 107.023 2.077 RESID 13 (G): C 171.600 171.600 174.291 -2.691 RESID 13 (G): CA 42.400 42.400 45.219 -2.819 RESID 13 (G): H 8.130 8.130 7.731 0.399 RESID 14 (S): N 117.900 117.900 115.761 2.139 RESID 14 (S): HA 4.280 4.280 4.416 -0.136 RESID 14 (S): C 169.000 169.000 173.775 -4.775 RESID 14 (S): CA 56.500 56.500 58.303 -1.803 RESID 14 (S): CB 61.000 61.000 63.903 -2.903 RESID 14 (S): H 8.110 8.110 7.848 0.262 RESID 15 (Q): N 116.200 116.200 120.297 -4.097 RESID 15 (Q): HA 5.660 5.660 5.187 0.473 RESID 15 (Q): C 173.500 173.500 176.039 -2.539 RESID 15 (Q): CA 51.700 51.700 55.017 -3.317 RESID 15 (Q): CB 29.000 29.000 31.152 -2.152 RESID 15 (Q): H 8.310 8.310 8.497 -0.187 RESID 16 (K): N 122.700 122.700 124.762 -2.062 RESID 16 (K): HA 4.330 4.330 4.589 -0.259 RESID 16 (K): C 171.300 171.300 174.398 -3.098 RESID 16 (K): CA 51.900 51.900 55.316 -3.416 RESID 16 (K): CB 34.000 34.000 35.578 -1.578 RESID 16 (K): H 8.780 8.780 8.737 0.043 RESID 17 (T): N 120.100 120.100 119.327 0.773 RESID 17 (T): HA 5.220 5.220 4.861 0.359 RESID 17 (T): C 170.500 170.500 173.611 -3.111 RESID 17 (T): CA 58.700 58.700 60.856 -2.156 RESID 17 (T): CB 67.900 67.900 69.770 -1.870 RESID 17 (T): H 8.170 8.170 8.460 -0.290 RESID 18 (Y): N 125.400 125.400 126.985 -1.585 RESID 18 (Y): HA 4.840 4.840 4.751 0.089 RESID 18 (Y): C 173.600 173.600 174.563 -0.963 RESID 18 (Y): CA 53.300 53.300 54.741 -1.441 RESID 18 (Y): CB 39.100 39.100 41.776 -2.676 RESID 18 (Y): H 9.010 9.010 9.237 -0.227 RESID 19 (E): C 174.200 174.200 175.486 -1.286 RESID 19 (E): CA 52.900 52.900 56.407 -3.506 RESID 19 (E): CB 27.300 27.300 30.254 -2.954 RESID 20 (V): N 118.900 118.900 117.583 1.317 RESID 20 (V): HA 4.840 4.840 4.656 0.184 RESID 20 (V): C 171.200 171.200 173.863 -2.663 RESID 20 (V): CA 56.600 56.600 59.993 -3.393 RESID 20 (V): CB 32.700 32.700 34.534 -1.834 RESID 20 (V): H 9.170 9.170 8.697 0.473 RESID 21 (C): N 117.300 117.300 117.869 -0.569 RESID 21 (C): HA 4.760 4.760 5.429 -0.669 RESID 21 (C): C 171.400 171.400 174.995 -3.595 RESID 21 (C): CA 54.900 54.900 57.211 -2.311 RESID 21 (C): CB 27.200 27.200 31.329 -4.129 RESID 21 (C): H 8.690 8.690 8.443 0.247 RESID 22 (E): N 120.700 120.700 120.944 -0.244 RESID 22 (E): HA 3.410 3.410 3.886 -0.476 RESID 22 (E): C 174.300 174.300 177.255 -2.955 RESID 22 (E): CA 55.100 55.100 58.263 -3.163 RESID 22 (E): CB 26.800 26.800 30.070 -3.270 RESID 22 (E): H 8.530 8.530 8.283 0.247 RESID 23 (G): N 112.300 112.300 115.206 -2.906 RESID 23 (G): C 171.000 171.000 174.509 -3.509 RESID 23 (G): CA 42.400 42.400 45.028 -2.628 RESID 23 (G): H 8.750 8.750 8.822 -0.072 RESID 24 (E): N 119.200 119.200 122.056 -2.856 RESID 24 (E): HA 4.330 4.330 4.414 -0.084 RESID 24 (E): C 174.400 174.400 175.940 -1.540 RESID 24 (E): CA 54.100 54.100 56.248 -2.148 RESID 24 (E): CB 28.100 28.100 30.590 -2.490 RESID 24 (E): H 7.130 7.130 7.721 -0.591 RESID 25 (T): N 113.600 113.600 116.822 -3.222 RESID 25 (T): HA 5.510 5.510 4.928 0.582 RESID 25 (T): C 173.100 173.100 175.742 -2.642 RESID 25 (T): CA 57.000 57.000 61.128 -4.128 RESID 25 (T): CB 68.700 68.700 70.916 -2.216 RESID 25 (T): H 9.100 9.100 8.326 0.774 RESID 26 (I): N 120.200 120.200 125.014 -4.814 RESID 26 (I): HA 3.630 3.630 3.832 -0.202 RESID 26 (I): C 174.700 174.700 177.581 -2.881 RESID 26 (I): CA 63.700 63.700 65.960 -2.260 RESID 26 (I): CB 33.000 33.000 37.810 -4.810 RESID 26 (I): H 7.860 7.860 8.440 -0.580 RESID 27 (L): N 117.600 117.600 118.442 -0.842 RESID 27 (L): HA 3.750 3.750 4.229 -0.479 RESID 27 (L): C 174.000 174.000 178.141 -4.141 RESID 27 (L): CA 54.900 54.900 57.275 -2.374 RESID 27 (L): CB 39.300 39.300 41.725 -2.425 RESID 27 (L): H 6.580 6.580 8.304 -1.724 RESID 28 (D): N 120.000 120.000 121.513 -1.513 RESID 28 (D): HA 4.250 4.250 4.530 -0.280 RESID 28 (D): C 177.900 177.900 178.713 -0.813 RESID 28 (D): CA 55.000 55.000 57.984 -2.984 RESID 28 (D): CB 36.900 36.900 40.692 -3.792 RESID 28 (D): H 7.900 7.900 7.831 0.069 RESID 29 (I): N 122.200 122.200 121.072 1.128 RESID 29 (I): HA 3.740 3.740 3.884 -0.144 RESID 29 (I): C 175.700 175.700 177.912 -2.212 RESID 29 (I): CA 62.100 62.100 65.390 -3.290 RESID 29 (I): CB 36.500 36.500 38.018 -1.518 RESID 29 (I): H 8.380 8.380 8.320 0.060 RESID 30 (A): N 122.600 122.600 122.786 -0.186 RESID 30 (A): HA 3.340 3.340 3.667 -0.327 RESID 30 (A): C 177.400 177.400 179.471 -2.071 RESID 30 (A): CA 52.800 52.800 55.286 -2.486 RESID 30 (A): CB 16.800 16.800 18.179 -1.379 RESID 30 (A): H 8.320 8.320 8.334 -0.014 RESID 31 (Q): N 115.900 115.900 117.852 -1.952 RESID 31 (Q): HA 4.160 4.160 4.113 0.047 RESID 31 (Q): C 178.100 178.100 179.437 -1.337 RESID 31 (Q): CA 56.700 56.700 58.556 -1.855 RESID 31 (Q): CB 25.200 25.200 28.680 -3.480 RESID 31 (Q): H 8.630 8.630 7.846 0.784 RESID 32 (G): N 108.500 108.500 107.101 1.399 RESID 32 (G): C 171.700 171.700 175.689 -3.989 RESID 32 (G): CA 43.200 43.200 46.525 -3.325 RESID 32 (G): H 8.230 8.230 8.419 -0.189 RESID 33 (H): N 115.400 115.400 119.439 -4.039 RESID 33 (H): HA 4.430 4.430 4.506 -0.076 RESID 33 (H): C 170.100 170.100 174.351 -4.251 RESID 33 (H): CA 53.400 53.400 56.829 -3.429 RESID 33 (H): CB 25.500 25.500 30.097 -4.597 RESID 33 (H): H 7.030 7.030 7.938 -0.908 RESID 34 (N): N 114.000 114.000 115.704 -1.704 RESID 34 (N): HA 4.330 4.330 4.349 -0.019 RESID 34 (N): C 172.000 172.000 174.973 -2.973 RESID 34 (N): CA 52.100 52.100 53.965 -1.865 RESID 34 (N): CB 34.000 34.000 36.391 -2.391 RESID 34 (N): H 7.680 7.680 8.110 -0.430 RESID 35 (L): N 115.700 115.700 119.161 -3.461 RESID 35 (L): HA 4.250 4.250 4.238 0.012 RESID 35 (L): C 174.900 174.900 177.511 -2.611 RESID 35 (L): CA 51.300 51.300 55.260 -3.960 RESID 35 (L): CB 39.200 39.200 42.313 -3.113 RESID 35 (L): H 7.970 7.970 7.551 0.419 RESID 36 (D): N 120.200 120.200 125.365 -5.165 RESID 36 (D): HA 4.430 4.430 4.714 -0.284 RESID 36 (D): C 171.100 171.100 174.994 -3.894 RESID 36 (D): CA 51.000 51.000 53.971 -2.971 RESID 36 (D): CB 36.200 36.200 39.711 -3.511 RESID 36 (D): H 8.580 8.580 8.596 -0.016 RESID 37 (M): N 123.000 123.000 117.639 5.361 RESID 37 (M): HA 4.280 4.280 4.740 -0.460 RESID 37 (M): C 171.200 171.200 174.769 -3.569 RESID 37 (M): CA 52.800 52.800 55.303 -2.503 RESID 37 (M): CB 33.000 33.000 35.470 -2.470 RESID 37 (M): H 7.690 7.690 7.687 0.003 RESID 38 (E): N 126.800 126.800 122.335 4.465 RESID 38 (E): HA 4.290 4.290 4.185 0.105 RESID 38 (E): C 174.300 174.300 176.688 -2.388 RESID 38 (E): CA 53.200 53.200 57.490 -4.290 RESID 38 (E): CB 29.400 29.400 30.394 -0.994 RESID 38 (E): H 8.940 8.940 8.529 0.411 RESID 39 (G): N 112.500 112.500 109.647 2.853 RESID 39 (G): C 171.100 171.100 173.306 -2.206 RESID 39 (G): CA 42.400 42.400 44.073 -1.673 RESID 40 (A): N 120.600 120.600 126.287 -5.687 RESID 51 (H): C 170.700 170.700 175.042 -4.342 RESID 51 (H): CA 52.800 52.800 55.648 -2.849 RESID 51 (H): CB 27.700 27.700 30.618 -2.918 RESID 52 (V): N 119.100 119.100 122.474 -3.374 RESID 52 (V): HA 4.610 4.610 5.319 -0.709 RESID 52 (V): C 170.100 170.100 174.043 -3.943 RESID 52 (V): CA 56.700 56.700 58.763 -2.063 RESID 52 (V): CB 33.800 33.800 34.823 -1.023 RESID 52 (V): H 9.400 9.400 8.673 0.727 RESID 53 (I): N 121.900 121.900 120.796 1.104 RESID 53 (I): HA 4.010 4.010 4.737 -0.727 RESID 53 (I): C 174.400 174.400 173.922 0.478 RESID 53 (I): CA 58.700 58.700 58.204 0.496 RESID 53 (I): CB 36.300 36.300 41.186 -4.886 RESID 53 (I): H 8.690 8.690 8.685 0.005 RESID 54 (V): N 129.700 129.700 126.119 3.581 RESID 54 (V): HA 3.870 3.870 4.667 -0.797 RESID 54 (V): C 172.500 172.500 175.056 -2.556 RESID 54 (V): CA 60.900 60.900 59.466 1.434 RESID 54 (V): CB 29.600 29.600 35.031 -5.431 RESID 54 (V): H 8.320 8.320 8.270 0.050 RESID 55 (D): N 129.000 129.000 127.371 1.629 RESID 55 (D): HA 4.590 4.590 4.678 -0.088 RESID 55 (D): C 173.700 173.700 175.190 -1.490 RESID 55 (D): CA 50.700 50.700 53.518 -2.818 RESID 55 (D): CB 40.500 40.500 41.909 -1.409 RESID 55 (D): H 8.150 8.150 8.129 0.021 RESID 56 (P): HA 4.170 4.170 4.360 -0.190 RESID 56 (P): C 174.900 174.900 177.260 -2.360 RESID 56 (P): CA 63.000 63.000 64.650 -1.650 RESID 56 (P): CB 29.400 29.400 31.829 -2.429 RESID 57 (D): N 117.200 117.200 117.846 -0.646 RESID 57 (D): HA 4.370 4.370 4.381 -0.011 RESID 57 (D): C 174.100 174.100 176.898 -2.798 RESID 57 (D): CA 53.700 53.700 56.721 -3.021 RESID 57 (D): CB 36.800 36.800 40.924 -4.124 RESID 57 (D): H 9.110 9.110 8.345 0.765 RESID 58 (Y): N 115.700 115.700 116.139 -0.439 RESID 58 (Y): HA 4.360 4.360 4.495 -0.135 RESID 58 (Y): C 173.200 173.200 177.638 -4.438 RESID 58 (Y): CA 56.700 56.700 59.344 -2.644 RESID 58 (Y): CB 38.900 38.900 39.079 -0.179 RESID 58 (Y): H 8.200 8.200 7.644 0.556 RESID 59 (Y): N 119.800 119.800 121.613 -1.813 RESID 59 (Y): HA 3.780 3.780 4.143 -0.363 RESID 59 (Y): CA 60.100 60.100 60.248 -0.149 RESID 59 (Y): CB 36.400 36.400 38.263 -1.863 RESID 59 (Y): H 7.420 7.420 8.025 -0.605 RESID 60 (D): N 115.300 115.300 118.296 -2.996 RESID 60 (D): HA 4.360 4.360 4.472 -0.112 RESID 60 (D): C 173.100 173.100 176.030 -2.930 RESID 60 (D): CA 53.400 53.400 55.649 -2.249 RESID 60 (D): CB 37.500 37.500 40.582 -3.082 RESID 60 (D): H 8.450 8.450 8.673 -0.223 RESID 61 (A): N 120.100 120.100 120.635 -0.535 RESID 61 (A): HA 4.180 4.180 4.561 -0.381 RESID 61 (A): C 175.000 175.000 176.425 -1.425 RESID 61 (A): CA 49.300 49.300 51.410 -2.110 RESID 61 (A): CB 16.200 16.200 20.246 -4.046 RESID 61 (A): H 7.310 7.310 7.402 -0.092 RESID 62 (L): N 118.000 118.000 120.623 -2.623 RESID 62 (L): HA 4.290 4.290 4.745 -0.455 RESID 62 (L): C 171.800 171.800 175.263 -3.463 RESID 62 (L): CA 50.100 50.100 51.992 -1.892 RESID 62 (L): CB 38.700 38.700 43.397 -4.697 RESID 62 (L): H 6.780 6.780 7.514 -0.734 RESID 63 (P): HA 4.320 4.320 4.536 -0.216 RESID 63 (P): C 173.500 173.500 176.176 -2.676 RESID 63 (P): CA 59.700 59.700 62.129 -2.429 RESID 63 (P): CB 28.500 28.500 32.417 -3.917 RESID 64 (E): N 124.200 124.200 119.919 4.281 RESID 64 (E): HA 4.180 4.180 4.442 -0.262 RESID 64 (E): C 172.300 172.300 175.579 -3.279 RESID 64 (E): CA 52.500 52.500 54.693 -2.192 RESID 64 (E): CB 25.800 25.800 29.860 -4.060 RESID 64 (E): H 8.550 8.550 8.423 0.127 RESID 65 (P): HA 4.200 4.200 4.554 -0.354 RESID 65 (P): C 174.600 174.600 177.088 -2.488 RESID 65 (P): CA 60.600 60.600 62.598 -1.998 RESID 65 (P): CB 28.500 28.500 32.493 -3.993 RESID 66 (E): N 123.000 123.000 119.420 3.580 RESID 66 (E): HA 4.330 4.330 4.107 0.223 RESID 66 (E): C 174.200 174.200 176.937 -2.737 RESID 66 (E): CA 52.500 52.500 57.331 -4.831 RESID 66 (E): CB 27.300 27.300 30.157 -2.857 RESID 66 (E): H 8.950 8.950 8.539 0.411 RESID 67 (D): N 120.500 120.500 121.717 -1.217 RESID 67 (D): HA 4.240 4.240 4.438 -0.198 RESID 67 (D): C 174.900 174.900 176.747 -1.847 RESID 67 (D): CA 55.400 55.400 56.236 -0.836 RESID 67 (D): CB 37.500 37.500 40.946 -3.446 RESID 67 (D): H 8.710 8.710 8.703 0.007 RESID 68 (D): N 116.700 116.700 116.624 0.076 RESID 68 (D): HA 4.240 4.240 4.519 -0.279 RESID 68 (D): C 175.500 175.500 177.585 -2.085 RESID 68 (D): CA 54.300 54.300 56.032 -1.732 RESID 68 (D): CB 36.500 36.500 40.993 -4.493 RESID 68 (D): H 8.430 8.430 8.192 0.238 RESID 69 (E): N 122.700 122.700 119.272 3.428 RESID 69 (E): HA 4.150 4.150 4.137 0.013 RESID 69 (E): C 175.200 175.200 178.122 -2.922 RESID 69 (E): CA 56.200 56.200 58.824 -2.624 RESID 69 (E): CB 26.000 26.000 29.731 -3.731 RESID 69 (E): H 7.390 7.390 7.839 -0.449 RESID 70 (N): N 118.600 118.600 117.132 1.468 RESID 70 (N): HA 4.360 4.360 4.477 -0.117 RESID 70 (N): C 175.200 175.200 176.946 -1.746 RESID 70 (N): CA 53.700 53.700 55.577 -1.877 RESID 70 (N): CB 34.800 34.800 38.108 -3.308 RESID 70 (N): H 8.010 8.010 8.348 -0.338 RESID 71 (D): N 119.300 119.300 120.681 -1.381 RESID 71 (D): HA 4.250 4.250 4.504 -0.254 RESID 71 (D): C 176.000 176.000 177.852 -1.852 RESID 71 (D): CA 54.600 54.600 56.703 -2.103 RESID 71 (D): CB 37.200 37.200 40.986 -3.786 RESID 71 (D): H 8.250 8.250 8.173 0.077 RESID 72 (M): N 117.400 117.400 117.446 -0.046 RESID 72 (M): HA 4.370 4.370 4.172 0.198 RESID 72 (M): C 177.800 177.800 178.216 -0.416 RESID 72 (M): CA 53.700 53.700 57.889 -4.189 RESID 72 (M): CB 32.400 32.400 31.848 0.552 RESID 72 (M): H 7.240 7.240 7.661 -0.421 RESID 73 (L): N 122.600 122.600 118.821 3.779 RESID 73 (L): HA 3.760 3.760 4.428 -0.668 RESID 73 (L): C 175.700 175.700 179.872 -4.172 RESID 73 (L): CA 54.900 54.900 56.723 -1.823 RESID 73 (L): CB 38.100 38.100 41.688 -3.588 RESID 73 (L): H 8.680 8.680 7.190 1.490 RESID 74 (D): N 115.500 115.500 119.036 -3.536 RESID 74 (D): HA 4.340 4.340 4.402 -0.062 RESID 74 (D): C 174.700 174.700 177.695 -2.995 RESID 74 (D): CA 54.300 54.300 56.808 -2.508 RESID 74 (D): CB 38.200 38.200 40.791 -2.591 RESID 74 (D): H 7.490 7.490 7.698 -0.208 RESID 75 (L): N 116.300 116.300 117.364 -1.064 RESID 75 (L): HA 4.300 4.300 4.258 0.042 RESID 75 (L): C 174.500 174.500 176.074 -1.574 RESID 75 (L): CA 51.300 51.300 55.221 -3.921 RESID 75 (L): CB 39.600 39.600 41.332 -1.732 RESID 75 (L): H 6.980 6.980 7.420 -0.440 RESID 76 (A): N 123.900 123.900 120.181 3.719 RESID 76 (A): HA 4.100 4.100 4.725 -0.625 RESID 76 (A): C 174.500 174.500 176.114 -1.614 RESID 76 (A): CA 49.500 49.500 50.342 -0.842 RESID 76 (A): CB 15.400 15.400 21.448 -6.048 RESID 76 (A): H 7.690 7.690 7.539 0.151 RESID 77 (Y): N 122.100 122.100 123.354 -1.254 RESID 77 (Y): HA 4.430 4.430 4.288 0.142 RESID 77 (Y): C 174.400 174.400 176.825 -2.425 RESID 77 (Y): CA 54.900 54.900 59.621 -4.721 RESID 77 (Y): CB 35.700 35.700 39.216 -3.516 RESID 77 (Y): H 8.040 8.040 8.701 -0.661 RESID 78 (G): N 114.000 114.000 114.020 -0.020 RESID 78 (G): C 171.700 171.700 173.928 -2.228 RESID 78 (G): CA 43.800 43.800 44.627 -0.827 RESID 78 (G): H 8.460 8.460 7.978 0.482 RESID 79 (L): N 119.000 119.000 121.062 -2.062 RESID 79 (L): HA 3.790 3.790 4.304 -0.514 RESID 79 (L): C 173.900 173.900 176.885 -2.985 RESID 79 (L): CA 54.000 54.000 55.644 -1.644 RESID 79 (L): CB 39.900 39.900 42.600 -2.700 RESID 79 (L): H 7.110 7.110 8.167 -1.057 RESID 80 (T): N 118.200 118.200 120.886 -2.686 RESID 80 (T): HA 4.860 4.860 4.472 0.388 RESID 80 (T): C 173.300 173.300 174.664 -1.364 RESID 80 (T): CA 57.600 57.600 60.953 -3.353 RESID 80 (T): CB 71.000 71.000 69.881 1.119 RESID 80 (T): H 9.220 9.220 8.137 1.083 RESID 81 (E): N 118.000 118.000 119.259 -1.259 RESID 81 (E): HA 4.110 4.110 4.068 0.042 RESID 81 (E): C 173.900 173.900 176.138 -2.238 RESID 81 (E): CA 55.400 55.400 58.724 -3.324 RESID 81 (E): CB 26.700 26.700 29.387 -2.687 RESID 81 (E): H 9.040 9.040 8.618 0.422 RESID 82 (T): N 106.500 106.500 106.679 -0.179 RESID 82 (T): HA 3.950 3.950 3.263 0.687 RESID 82 (T): C 171.700 171.700 173.344 -1.644 RESID 82 (T): CA 56.800 56.800 59.583 -2.783 RESID 82 (T): CB 63.800 63.800 68.470 -4.670 RESID 82 (T): H 7.670 7.670 7.678 -0.008 RESID 83 (S): N 121.400 121.400 119.723 1.677 RESID 83 (S): HA 5.080 5.080 4.551 0.529 RESID 83 (S): C 170.900 170.900 174.229 -3.329 RESID 83 (S): CA 59.000 59.000 59.104 -0.104 RESID 83 (S): CB 61.700 61.700 63.489 -1.788 RESID 83 (S): H 6.940 6.940 7.370 -0.430 RESID 84 (R): N 119.000 119.000 124.885 -5.885 RESID 84 (R): HA 4.870 4.870 4.746 0.124 RESID 84 (R): C 172.400 172.400 174.588 -2.188 RESID 84 (R): CA 49.300 49.300 53.747 -4.447 RESID 84 (R): CB 32.400 32.400 33.585 -1.185 RESID 84 (R): H 9.300 9.300 8.644 0.656 RESID 85 (L): N 120.600 120.600 119.789 0.811 RESID 85 (L): HA 3.780 3.780 4.910 -1.130 RESID 85 (L): CA 53.700 53.700 54.883 -1.183 RESID 85 (L): CB 40.000 40.000 42.841 -2.841 RESID 85 (L): H 9.430 9.430 8.566 0.864 RESID 88 (Q): HA 4.430 4.430 4.513 -0.083 RESID 88 (Q): C 172.500 172.500 174.174 -1.674 RESID 88 (Q): CA 51.000 51.000 55.522 -4.522 RESID 88 (Q): CB 27.000 27.000 29.282 -2.282 RESID 89 (I): N 118.700 118.700 119.570 -0.870 RESID 89 (I): HA 4.200 4.200 4.462 -0.262 RESID 89 (I): C 171.000 171.000 173.009 -2.009 RESID 89 (I): CA 57.000 57.000 60.088 -3.088 RESID 89 (I): CB 36.300 36.300 42.027 -5.727 RESID 89 (I): H 6.960 6.960 7.659 -0.699 RESID 90 (K): N 124.100 124.100 125.157 -1.057 RESID 90 (K): HA 4.450 4.450 5.139 -0.689 RESID 90 (K): C 173.500 173.500 175.692 -2.192 RESID 90 (K): CA 51.500 51.500 53.747 -2.247 RESID 90 (K): CB 31.900 31.900 34.348 -2.448 RESID 90 (K): H 8.320 8.320 8.108 0.212 RESID 91 (M): N 118.300 118.300 120.130 -1.830 RESID 91 (M): HA 4.330 4.330 4.505 -0.175 RESID 91 (M): C 174.300 174.300 176.398 -2.098 RESID 91 (M): CA 51.800 51.800 55.674 -3.874 RESID 91 (M): CB 27.200 27.200 32.137 -4.937 RESID 91 (M): H 8.620 8.620 8.683 -0.063 RESID 92 (S): N 116.600 116.600 119.315 -2.715 RESID 92 (S): HA 4.610 4.610 4.767 -0.157 RESID 92 (S): C 171.300 171.300 175.265 -3.965 RESID 92 (S): CA 54.000 54.000 56.540 -2.540 RESID 92 (S): CB 63.700 63.700 66.538 -2.838 RESID 92 (S): H 6.980 6.980 8.249 -1.269 RESID 93 (K): N 121.700 121.700 120.516 1.184 RESID 93 (K): HA 3.970 3.970 4.159 -0.189 RESID 93 (K): C 175.200 175.200 177.729 -2.529 RESID 93 (K): CA 56.700 56.700 58.407 -1.707 RESID 93 (K): CB 29.100 29.100 31.785 -2.684 RESID 93 (K): H 9.270 9.270 8.919 0.351 RESID 94 (D): N 116.600 116.600 119.382 -2.782 RESID 94 (D): HA 4.360 4.360 4.601 -0.241 RESID 94 (D): C 174.300 174.300 177.374 -3.074 RESID 94 (D): CA 53.700 53.700 56.229 -2.529 RESID 94 (D): CB 37.900 37.900 41.463 -3.563 RESID 94 (D): H 8.040 8.040 7.704 0.336 RESID 95 (I): N 108.900 108.900 113.083 -4.183 RESID 95 (I): HA 4.660 4.660 4.392 0.268 RESID 95 (I): C 170.600 170.600 175.074 -4.474 RESID 95 (I): CA 57.300 57.300 60.582 -3.282 RESID 95 (I): CB 35.200 35.200 38.373 -3.173 RESID 95 (I): H 7.280 7.280 7.368 -0.088 RESID 96 (D): N 119.700 119.700 121.948 -2.248 RESID 96 (D): HA 4.180 4.180 4.420 -0.240 RESID 96 (D): C 174.900 174.900 176.517 -1.617 RESID 96 (D): CA 53.700 53.700 54.863 -1.163 RESID 96 (D): CB 39.000 39.000 39.484 -0.484 RESID 96 (D): H 6.960 6.960 7.945 -0.985 RESID 97 (G): N 118.500 118.500 112.271 6.229 RESID 97 (G): C 170.500 170.500 173.978 -3.478 RESID 97 (G): CA 42.300 42.300 44.284 -1.984 RESID 97 (G): H 9.260 9.260 8.262 0.998 RESID 98 (I): N 121.300 121.300 121.245 0.055 RESID 98 (I): HA 4.600 4.600 2.281 2.319 RESID 98 (I): CA 58.600 58.600 61.593 -2.994 RESID 98 (I): CB 34.700 34.700 38.571 -3.871 RESID 98 (I): H 7.660 7.660 8.060 -0.400 RESID 99 (R): HA 5.350 5.350 5.174 0.176 RESID 99 (R): C 172.200 172.200 175.201 -3.001 RESID 99 (R): CA 50.100 50.100 54.103 -4.003 RESID 99 (R): CB 30.500 30.500 33.407 -2.907 RESID 100 (V): N 115.100 115.100 116.435 -1.335 RESID 100 (V): HA 4.820 4.820 5.179 -0.359 RESID 100 (V): C 169.600 169.600 173.452 -3.852 RESID 100 (V): CA 55.200 55.200 59.545 -4.346 RESID 100 (V): CB 32.100 32.100 36.221 -4.121 RESID 100 (V): H 8.440 8.440 8.809 -0.369 RESID 101 (A): N 123.500 123.500 124.514 -1.014 RESID 101 (A): HA 5.310 5.310 4.901 0.409 RESID 101 (A): C 174.400 174.400 175.715 -1.315 RESID 101 (A): CA 47.000 47.000 49.941 -2.942 RESID 101 (A): CB 18.800 18.800 22.096 -3.296 RESID 101 (A): H 9.070 9.070 8.931 0.139 RESID 102 (L): N 120.600 120.600 121.369 -0.769 RESID 102 (L): HA 4.570 4.570 4.964 -0.394 RESID 102 (L): C 171.900 171.900 174.961 -3.061 RESID 102 (L): CA 53.000 53.000 52.352 0.648 RESID 102 (L): CB 37.900 37.900 44.751 -6.851 RESID 102 (L): H 8.230 8.230 8.589 -0.359 RESID 103 (P): HA 4.290 4.290 4.654 -0.364 RESID 103 (P): C 173.400 173.400 176.799 -3.399 RESID 103 (P): CA 59.600 59.600 61.991 -2.391 RESID 103 (P): CB 29.200 29.200 32.701 -3.501 RESID 104 (Q): N 122.000 122.000 118.708 3.292 RESID 105 (M): C 172.800 172.800 176.522 -3.722 RESID 105 (M): CA 52.200 52.200 56.036 -3.837 RESID 105 (M): CB 31.300 31.300 32.768 -1.468 RESID 106 (T): N 114.500 114.500 115.959 -1.459 RESID 106 (T): HA 4.370 4.370 4.110 0.260 RESID 106 (T): C 170.700 170.700 174.966 -4.266 RESID 106 (T): CA 58.500 58.500 63.817 -5.317 RESID 106 (T): CB 67.900 67.900 69.361 -1.461 RESID 106 (T): H 8.220 8.220 8.374 -0.154 RESID 107 (R): N 122.800 122.800 125.366 -2.566 RESID 107 (R): HA 4.240 4.240 4.208 0.032 RESID 107 (R): C 172.400 172.400 176.218 -3.818 RESID 107 (R): CA 53.000 53.000 56.798 -3.798 RESID 107 (R): CB 27.100 27.100 29.686 -2.586 RESID 107 (R): H 8.220 8.220 8.422 -0.202 RESID 108 (N): N 121.900 121.900 121.804 0.096 RESID 108 (N): HA 4.420 4.420 4.670 -0.249 RESID 108 (N): C 174.200 174.200 175.640 -1.440 RESID 108 (N): CA 51.800 51.800 52.250 -0.450 RESID 108 (N): CB 36.400 36.400 39.740 -3.340 RESID 108 (N): H 8.320 8.320 8.380 -0.060 RESID 109 (V): N 121.200 121.200 117.322 3.878 RESID 109 (V): C 173.000 173.000 175.176 -2.176 RESID 109 (V): CA 60.400 60.400 62.533 -2.133 RESID 109 (V): CB 30.400 30.400 32.240 -1.840 RESID 109 (V): H 8.450 8.450 8.400 0.050 RESID 110 (N): N 121.200 121.200 121.075 0.125 RESID 110 (N): C 172.100 172.100 173.804 -1.704 RESID 110 (N): CA 50.400 50.400 52.884 -2.484 RESID 110 (N): CB 36.200 36.200 40.404 -4.204 RESID 111 (N): N 119.500 119.500 122.661 -3.161 RESID 111 (N): C 172.200 172.200 173.829 -1.629 RESID 111 (N): CA 50.700 50.700 52.307 -1.607 RESID 111 (N): CB 36.200 36.200 40.480 -4.280 RESID 112 (N): N 118.800 118.800 118.452 0.348 RESID 112 (N): HA 4.580 4.580 4.785 -0.205 RESID 112 (N): C 172.000 172.000 173.551 -1.551 RESID 112 (N): CA 50.600 50.600 52.687 -2.087 RESID 112 (N): CB 36.300 36.300 40.116 -3.816 RESID 113 (D): N 120.000 120.000 118.741 1.259 RESID 113 (D): HA 4.440 4.440 4.537 -0.097 RESID 113 (D): C 173.000 173.000 175.552 -2.552 RESID 113 (D): CA 51.600 51.600 53.494 -1.894 RESID 113 (D): CB 38.100 38.100 42.386 -4.286 RESID 113 (D): H 8.060 8.060 7.702 0.358 RESID 114 (F): N 120.000 120.000 120.454 -0.454 RESID 114 (F): HA 4.610 4.610 4.679 -0.069 RESID 114 (F): C 172.300 172.300 176.305 -4.005 RESID 114 (F): CA 54.900 54.900 58.168 -3.268 RESID 114 (F): CB 36.500 36.500 39.021 -2.521 RESID 114 (F): H 8.000 8.000 8.503 -0.503 N HA C CA CB H RESID 3 (E): 0.287 -0.211 -3.192 -2.963 -3.179 0.439 RESID 4 (L): -0.399 -0.260 -1.742 -2.786 -5.232 -0.330 RESID 5 (K): -0.189 0.184 -2.020 -2.602 -3.621 0.351 RESID 6 (I): -4.474 -0.516 -3.464 -3.717 -3.716 -0.858 RESID 7 (T): -1.669 0.121 -3.557 -2.523 -1.305 0.041 RESID 8 (F): 0.753 -0.329 -2.707 -1.999 -2.247 0.012 RESID 9 (I): 1.222 -0.114 -2.749 -2.773 -4.391 0.728 RESID 10 (L): 0.534 -0.271 -2.146 -1.740 -4.896 0.193 RESID 11 (K): -3.034 -0.141 -3.432 -1.512 -3.402 -0.235 RESID 12 (D): -1.669 -0.085 -2.416 -3.382 -3.696 -0.308 RESID 13 (G): 2.077 ----- -2.691 -2.819 ----- 0.399 RESID 14 (S): 2.139 -0.136 -4.775 -1.803 -2.903 0.262 RESID 15 (Q): -4.097 0.473 -2.539 -3.317 -2.152 -0.187 RESID 16 (K): -2.062 -0.259 -3.098 -3.416 -1.578 0.043 RESID 17 (T): 0.773 0.359 -3.111 -2.156 -1.870 -0.290 RESID 18 (Y): -1.585 0.089 -0.963 -1.441 -2.676 -0.227 RESID 19 (E): ----- ----- -1.286 -3.506 -2.954 ----- RESID 20 (V): 1.317 0.184 -2.663 -3.393 -1.834 0.473 RESID 21 (C): -0.569 -0.669 -3.595 -2.311 -4.129 0.247 RESID 22 (E): -0.244 -0.476 -2.955 -3.163 -3.270 0.247 RESID 23 (G): -2.906 ----- -3.509 -2.628 ----- -0.072 RESID 24 (E): -2.856 -0.084 -1.540 -2.148 -2.490 -0.591 RESID 25 (T): -3.222 0.582 -2.642 -4.128 -2.216 0.774 RESID 26 (I): -4.814 -0.202 -2.881 -2.260 -4.810 -0.580 RESID 27 (L): -0.842 -0.479 -4.141 -2.374 -2.425 -1.724 RESID 28 (D): -1.513 -0.280 -0.813 -2.984 -3.792 0.069 RESID 29 (I): 1.128 -0.144 -2.212 -3.290 -1.518 0.060 RESID 30 (A): -0.186 -0.327 -2.071 -2.486 -1.379 -0.014 RESID 31 (Q): -1.952 0.047 -1.337 -1.855 -3.480 0.784 RESID 32 (G): 1.399 ----- -3.989 -3.325 ----- -0.189 RESID 33 (H): -4.039 -0.076 -4.251 -3.429 -4.597 -0.908 RESID 34 (N): -1.704 -0.019 -2.973 -1.865 -2.391 -0.430 RESID 35 (L): -3.461 0.012 -2.611 -3.960 -3.113 0.419 RESID 36 (D): -5.165 -0.284 -3.894 -2.971 -3.511 -0.016 RESID 37 (M): 5.361 -0.460 -3.569 -2.503 -2.470 0.003 RESID 38 (E): 4.465 0.105 -2.388 -4.290 -0.994 0.411 RESID 39 (G): 2.853 ----- -2.206 -1.673 ----- ----- RESID 40 (A): -5.687 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -4.342 -2.849 -2.918 ----- RESID 52 (V): -3.374 -0.709 -3.943 -2.063 -1.023 0.727 RESID 53 (I): 1.104 -0.727 0.478 0.496 -4.886 0.005 RESID 54 (V): 3.581 -0.797 -2.556 1.434 -5.431 0.050 RESID 55 (D): 1.629 -0.088 -1.490 -2.818 -1.409 0.021 RESID 56 (P): ----- -0.190 -2.360 -1.650 -2.429 ----- RESID 57 (D): -0.646 -0.011 -2.798 -3.021 -4.124 0.765 RESID 58 (Y): -0.439 -0.135 -4.438 -2.644 -0.179 0.556 RESID 59 (Y): -1.813 -0.363 ----- -0.149 -1.863 -0.605 RESID 60 (D): -2.996 -0.112 -2.930 -2.249 -3.082 -0.223 RESID 61 (A): -0.535 -0.381 -1.425 -2.110 -4.046 -0.092 RESID 62 (L): -2.623 -0.455 -3.463 -1.892 -4.697 -0.734 RESID 63 (P): ----- -0.216 -2.676 -2.429 -3.917 ----- RESID 64 (E): 4.281 -0.262 -3.279 -2.192 -4.060 0.127 RESID 65 (P): ----- -0.354 -2.488 -1.998 -3.993 ----- RESID 66 (E): 3.580 0.223 -2.737 -4.831 -2.857 0.411 RESID 67 (D): -1.217 -0.198 -1.847 -0.836 -3.446 0.007 RESID 68 (D): 0.076 -0.279 -2.085 -1.732 -4.493 0.238 RESID 69 (E): 3.428 0.013 -2.922 -2.624 -3.731 -0.449 RESID 70 (N): 1.468 -0.117 -1.746 -1.877 -3.308 -0.338 RESID 71 (D): -1.381 -0.254 -1.852 -2.103 -3.786 0.077 RESID 72 (M): -0.046 0.198 -0.416 -4.189 0.552 -0.421 RESID 73 (L): 3.779 -0.668 -4.172 -1.823 -3.588 1.490 RESID 74 (D): -3.536 -0.062 -2.995 -2.508 -2.591 -0.208 RESID 75 (L): -1.064 0.042 -1.574 -3.921 -1.732 -0.440 RESID 76 (A): 3.719 -0.625 -1.614 -0.842 -6.048 0.151 RESID 77 (Y): -1.254 0.142 -2.425 -4.721 -3.516 -0.661 RESID 78 (G): -0.020 ----- -2.228 -0.827 ----- 0.482 RESID 79 (L): -2.062 -0.514 -2.985 -1.644 -2.700 -1.057 RESID 80 (T): -2.686 0.388 -1.364 -3.353 1.119 1.083 RESID 81 (E): -1.259 0.042 -2.238 -3.324 -2.687 0.422 RESID 82 (T): -0.179 0.687 -1.644 -2.783 -4.670 -0.008 RESID 83 (S): 1.677 0.529 -3.329 -0.104 -1.788 -0.430 RESID 84 (R): -5.885 0.124 -2.188 -4.447 -1.185 0.656 RESID 85 (L): 0.811 -1.130 ----- -1.183 -2.841 0.864 RESID 88 (Q): ----- -0.083 -1.674 -4.522 -2.282 ----- RESID 89 (I): -0.870 -0.262 -2.009 -3.088 -5.727 -0.699 RESID 90 (K): -1.057 -0.689 -2.192 -2.247 -2.448 0.212 RESID 91 (M): -1.830 -0.175 -2.098 -3.874 -4.937 -0.063 RESID 92 (S): -2.715 -0.157 -3.965 -2.540 -2.838 -1.269 RESID 93 (K): 1.184 -0.189 -2.529 -1.707 -2.684 0.351 RESID 94 (D): -2.782 -0.241 -3.074 -2.529 -3.563 0.336 RESID 95 (I): -4.183 0.268 -4.474 -3.282 -3.173 -0.088 RESID 96 (D): -2.248 -0.240 -1.617 -1.163 -0.484 -0.985 RESID 97 (G): 6.229 ----- -3.478 -1.984 ----- 0.998 RESID 98 (I): 0.055 2.319 ----- -2.994 -3.871 -0.400 RESID 99 (R): ----- 0.176 -3.001 -4.003 -2.907 ----- RESID 100 (V): -1.335 -0.359 -3.852 -4.346 -4.121 -0.369 RESID 101 (A): -1.014 0.409 -1.315 -2.942 -3.296 0.139 RESID 102 (L): -0.769 -0.394 -3.061 0.648 -6.851 -0.359 RESID 103 (P): ----- -0.364 -3.399 -2.391 -3.501 ----- RESID 104 (Q): 3.292 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -3.722 -3.837 -1.468 ----- RESID 106 (T): -1.459 0.260 -4.266 -5.317 -1.461 -0.154 RESID 107 (R): -2.566 0.032 -3.818 -3.798 -2.586 -0.202 RESID 108 (N): 0.096 -0.249 -1.440 -0.450 -3.340 -0.060 RESID 109 (V): 3.878 ----- -2.176 -2.133 -1.840 0.050 RESID 110 (N): 0.125 ----- -1.704 -2.484 -4.204 ----- RESID 111 (N): -3.161 ----- -1.629 -1.607 -4.280 ----- RESID 112 (N): 0.348 -0.205 -1.551 -2.087 -3.816 ----- RESID 113 (D): 1.259 -0.097 -2.552 -1.894 -4.286 0.358 RESID 114 (F): -0.454 -0.069 -4.005 -3.268 -2.521 -0.503 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 91 Average Difference: 0.526 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 95 Average Difference: 0.093 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 2.815 ppm Count: 96 Average Difference: 2.634 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 2.781 ppm Count: 99 Average Difference: 2.521 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 3.360 ppm Count: 93 Average Difference: 3.069 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 85 Average Difference: 0.015 +/- 0.537 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.313 -0.073 RESID 2 (E): C 173.400 173.400 176.110 -2.710 RESID 2 (E): CA 53.600 53.600 56.175 -2.575 RESID 2 (E): CB 27.000 27.000 30.608 -3.608 RESID 3 (E): N 121.100 121.100 123.558 -2.458 RESID 3 (E): HA 4.380 4.380 4.889 -0.509 RESID 3 (E): C 173.000 173.000 176.335 -3.335 RESID 3 (E): CA 54.400 54.400 56.459 -2.058 RESID 3 (E): CB 27.100 27.100 30.676 -3.576 RESID 3 (E): H 8.510 8.510 8.652 -0.142 RESID 4 (L): N 122.500 122.500 123.018 -0.518 RESID 4 (L): HA 4.550 4.550 4.836 -0.286 RESID 4 (L): C 173.000 173.000 174.970 -1.970 RESID 4 (L): CA 50.500 50.500 53.395 -2.895 RESID 4 (L): CB 41.700 41.700 46.746 -5.046 RESID 4 (L): H 8.470 8.470 8.944 -0.474 RESID 5 (K): N 119.200 119.200 119.065 0.135 RESID 5 (K): HA 5.420 5.420 5.250 0.170 RESID 5 (K): C 172.300 172.300 174.435 -2.135 RESID 5 (K): CA 52.300 52.300 54.994 -2.694 RESID 5 (K): CB 33.000 33.000 36.402 -3.402 RESID 5 (K): H 8.580 8.580 8.191 0.389 RESID 6 (I): N 116.900 116.900 121.902 -5.002 RESID 6 (I): HA 4.110 4.110 4.600 -0.490 RESID 6 (I): C 169.800 169.800 173.428 -3.628 RESID 6 (I): CA 55.500 55.500 59.490 -3.990 RESID 6 (I): CB 38.000 38.000 41.077 -3.077 RESID 6 (I): H 8.180 8.180 8.917 -0.737 RESID 7 (T): N 122.800 122.800 125.290 -2.490 RESID 7 (T): HA 5.220 5.220 5.132 0.088 RESID 7 (T): C 169.900 169.900 173.459 -3.559 RESID 7 (T): CA 58.400 58.400 61.133 -2.733 RESID 7 (T): CB 68.700 68.700 69.911 -1.211 RESID 7 (T): H 8.580 8.580 8.677 -0.097 RESID 8 (F): N 124.100 124.100 124.223 -0.123 RESID 8 (F): HA 5.150 5.150 5.584 -0.434 RESID 8 (F): C 172.300 172.300 175.032 -2.732 RESID 8 (F): CA 53.600 53.600 55.237 -1.637 RESID 8 (F): CB 40.100 40.100 41.965 -1.865 RESID 8 (F): H 9.300 9.300 9.390 -0.090 RESID 9 (I): N 122.600 122.600 121.229 1.371 RESID 9 (I): HA 4.580 4.580 4.840 -0.260 RESID 9 (I): C 173.600 173.600 176.096 -2.496 RESID 9 (I): CA 58.200 58.200 60.787 -2.587 RESID 9 (I): CB 34.500 34.500 38.985 -4.485 RESID 9 (I): H 9.150 9.150 8.337 0.813 RESID 10 (L): N 126.500 126.500 124.979 1.521 RESID 10 (L): HA 4.320 4.320 4.688 -0.368 RESID 10 (L): C 176.500 176.500 177.845 -1.345 RESID 10 (L): CA 52.200 52.200 53.907 -1.707 RESID 10 (L): CB 37.500 37.500 43.110 -5.610 RESID 10 (L): H 9.040 9.040 9.120 -0.080 RESID 11 (K): N 118.700 118.700 119.532 -0.832 RESID 11 (K): HA 3.960 3.960 4.032 -0.072 RESID 11 (K): C 174.100 174.100 177.351 -3.251 RESID 11 (K): CA 57.400 57.400 58.367 -0.967 RESID 11 (K): CB 28.900 28.900 32.017 -3.117 RESID 11 (K): H 8.610 8.610 8.965 -0.355 RESID 12 (D): N 114.400 114.400 117.869 -3.469 RESID 12 (D): HA 4.520 4.520 4.713 -0.193 RESID 12 (D): C 174.500 174.500 176.921 -2.421 RESID 12 (D): CA 50.400 50.400 53.216 -2.816 RESID 12 (D): CB 37.200 37.200 41.556 -4.356 RESID 12 (D): H 7.660 7.660 7.806 -0.146 RESID 13 (G): N 109.100 109.100 108.033 1.067 RESID 13 (G): C 171.600 171.600 174.188 -2.588 RESID 13 (G): CA 42.400 42.400 45.712 -3.312 RESID 13 (G): H 8.130 8.130 8.222 -0.092 RESID 14 (S): N 117.900 117.900 114.796 3.104 RESID 14 (S): HA 4.280 4.280 4.412 -0.132 RESID 14 (S): C 169.000 169.000 173.581 -4.581 RESID 14 (S): CA 56.500 56.500 58.359 -1.859 RESID 14 (S): CB 61.000 61.000 63.996 -2.997 RESID 14 (S): H 8.110 8.110 7.938 0.172 RESID 15 (Q): N 116.200 116.200 120.802 -4.602 RESID 15 (Q): HA 5.660 5.660 5.281 0.379 RESID 15 (Q): C 173.500 173.500 175.825 -2.325 RESID 15 (Q): CA 51.700 51.700 54.815 -3.115 RESID 15 (Q): CB 29.000 29.000 31.889 -2.889 RESID 15 (Q): H 8.310 8.310 8.458 -0.148 RESID 16 (K): N 122.700 122.700 126.285 -3.585 RESID 16 (K): HA 4.330 4.330 4.495 -0.165 RESID 16 (K): C 171.300 171.300 174.593 -3.293 RESID 16 (K): CA 51.900 51.900 55.478 -3.579 RESID 16 (K): CB 34.000 34.000 35.179 -1.179 RESID 16 (K): H 8.780 8.780 8.793 -0.013 RESID 17 (T): N 120.100 120.100 119.783 0.317 RESID 17 (T): HA 5.220 5.220 4.755 0.465 RESID 17 (T): C 170.500 170.500 173.592 -3.092 RESID 17 (T): CA 58.700 58.700 61.055 -2.355 RESID 17 (T): CB 67.900 67.900 69.513 -1.613 RESID 17 (T): H 8.170 8.170 8.362 -0.192 RESID 18 (Y): N 125.400 125.400 126.714 -1.314 RESID 18 (Y): HA 4.840 4.840 4.667 0.173 RESID 18 (Y): C 173.600 173.600 174.023 -0.423 RESID 18 (Y): CA 53.300 53.300 55.260 -1.960 RESID 18 (Y): CB 39.100 39.100 42.323 -3.223 RESID 18 (Y): H 9.010 9.010 8.904 0.106 RESID 19 (E): C 174.200 174.200 175.804 -1.604 RESID 19 (E): CA 52.900 52.900 56.668 -3.768 RESID 19 (E): CB 27.300 27.300 30.851 -3.551 RESID 20 (V): N 118.900 118.900 119.997 -1.097 RESID 20 (V): HA 4.840 4.840 4.684 0.156 RESID 20 (V): C 171.200 171.200 174.021 -2.821 RESID 20 (V): CA 56.600 56.600 59.549 -2.949 RESID 20 (V): CB 32.700 32.700 34.745 -2.045 RESID 20 (V): H 9.170 9.170 8.833 0.337 RESID 21 (C): N 117.300 117.300 119.318 -2.018 RESID 21 (C): HA 4.760 4.760 5.407 -0.647 RESID 21 (C): C 171.400 171.400 174.500 -3.100 RESID 21 (C): CA 54.900 54.900 56.007 -1.107 RESID 21 (C): CB 27.200 27.200 30.385 -3.185 RESID 21 (C): H 8.690 8.690 8.552 0.138 RESID 22 (E): N 120.700 120.700 124.332 -3.632 RESID 22 (E): HA 3.410 3.410 4.091 -0.681 RESID 22 (E): C 174.300 174.300 176.874 -2.574 RESID 22 (E): CA 55.100 55.100 58.605 -3.505 RESID 22 (E): CB 26.800 26.800 29.844 -3.044 RESID 22 (E): H 8.530 8.530 8.143 0.387 RESID 23 (G): N 112.300 112.300 115.335 -3.035 RESID 23 (G): C 171.000 171.000 174.731 -3.731 RESID 23 (G): CA 42.400 42.400 44.931 -2.531 RESID 23 (G): H 8.750 8.750 8.831 -0.081 RESID 24 (E): N 119.200 119.200 121.852 -2.652 RESID 24 (E): HA 4.330 4.330 4.462 -0.132 RESID 24 (E): C 174.400 174.400 176.061 -1.661 RESID 24 (E): CA 54.100 54.100 55.597 -1.497 RESID 24 (E): CB 28.100 28.100 30.550 -2.450 RESID 24 (E): H 7.130 7.130 7.676 -0.546 RESID 25 (T): N 113.600 113.600 118.621 -5.021 RESID 25 (T): HA 5.510 5.510 4.647 0.863 RESID 25 (T): C 173.100 173.100 175.879 -2.779 RESID 25 (T): CA 57.000 57.000 62.551 -5.551 RESID 25 (T): CB 68.700 68.700 69.658 -0.958 RESID 25 (T): H 9.100 9.100 8.698 0.402 RESID 26 (I): N 120.200 120.200 124.795 -4.595 RESID 26 (I): HA 3.630 3.630 3.879 -0.249 RESID 26 (I): C 174.700 174.700 177.532 -2.832 RESID 26 (I): CA 63.700 63.700 64.388 -0.688 RESID 26 (I): CB 33.000 33.000 37.549 -4.549 RESID 26 (I): H 7.860 7.860 8.280 -0.420 RESID 27 (L): N 117.600 117.600 120.844 -3.244 RESID 27 (L): HA 3.750 3.750 4.052 -0.302 RESID 27 (L): C 174.000 174.000 177.746 -3.746 RESID 27 (L): CA 54.900 54.900 58.326 -3.426 RESID 27 (L): CB 39.300 39.300 41.665 -2.365 RESID 27 (L): H 6.580 6.580 8.077 -1.497 RESID 28 (D): N 120.000 120.000 120.105 -0.105 RESID 28 (D): HA 4.250 4.250 4.471 -0.221 RESID 28 (D): C 177.900 177.900 178.926 -1.026 RESID 28 (D): CA 55.000 55.000 57.540 -2.540 RESID 28 (D): CB 36.900 36.900 40.499 -3.599 RESID 28 (D): H 7.900 7.900 8.361 -0.461 RESID 29 (I): N 122.200 122.200 120.884 1.316 RESID 29 (I): HA 3.740 3.740 3.964 -0.224 RESID 29 (I): C 175.700 175.700 177.707 -2.007 RESID 29 (I): CA 62.100 62.100 64.810 -2.710 RESID 29 (I): CB 36.500 36.500 38.011 -1.511 RESID 29 (I): H 8.380 8.380 8.287 0.093 RESID 30 (A): N 122.600 122.600 123.163 -0.563 RESID 30 (A): HA 3.340 3.340 3.596 -0.256 RESID 30 (A): C 177.400 177.400 179.581 -2.181 RESID 30 (A): CA 52.800 52.800 55.477 -2.677 RESID 30 (A): CB 16.800 16.800 17.937 -1.137 RESID 30 (A): H 8.320 8.320 8.267 0.053 RESID 31 (Q): N 115.900 115.900 117.558 -1.658 RESID 31 (Q): HA 4.160 4.160 4.034 0.126 RESID 31 (Q): C 178.100 178.100 179.422 -1.322 RESID 31 (Q): CA 56.700 56.700 58.482 -1.782 RESID 31 (Q): CB 25.200 25.200 28.814 -3.614 RESID 31 (Q): H 8.630 8.630 8.554 0.076 RESID 32 (G): N 108.500 108.500 106.987 1.513 RESID 32 (G): C 171.700 171.700 175.337 -3.637 RESID 32 (G): CA 43.200 43.200 46.553 -3.353 RESID 32 (G): H 8.230 8.230 7.969 0.261 RESID 33 (H): N 115.400 115.400 118.645 -3.245 RESID 33 (H): HA 4.430 4.430 4.611 -0.181 RESID 33 (H): C 170.100 170.100 174.250 -4.150 RESID 33 (H): CA 53.400 53.400 55.908 -2.509 RESID 33 (H): CB 25.500 25.500 30.235 -4.735 RESID 33 (H): H 7.030 7.030 7.904 -0.874 RESID 34 (N): N 114.000 114.000 117.107 -3.107 RESID 34 (N): HA 4.330 4.330 4.279 0.051 RESID 34 (N): C 172.000 172.000 175.083 -3.083 RESID 34 (N): CA 52.100 52.100 54.305 -2.205 RESID 34 (N): CB 34.000 34.000 36.790 -2.790 RESID 34 (N): H 7.680 7.680 7.885 -0.205 RESID 35 (L): N 115.700 115.700 119.556 -3.856 RESID 35 (L): HA 4.250 4.250 4.239 0.011 RESID 35 (L): C 174.900 174.900 177.281 -2.381 RESID 35 (L): CA 51.300 51.300 55.381 -4.081 RESID 35 (L): CB 39.200 39.200 42.172 -2.972 RESID 35 (L): H 7.970 7.970 7.927 0.043 RESID 36 (D): N 120.200 120.200 125.868 -5.668 RESID 36 (D): HA 4.430 4.430 4.615 -0.185 RESID 36 (D): C 171.100 171.100 174.780 -3.680 RESID 36 (D): CA 51.000 51.000 53.956 -2.956 RESID 36 (D): CB 36.200 36.200 39.959 -3.759 RESID 36 (D): H 8.580 8.580 8.640 -0.060 RESID 37 (M): N 123.000 123.000 119.162 3.838 RESID 37 (M): HA 4.280 4.280 4.892 -0.612 RESID 37 (M): C 171.200 171.200 175.077 -3.877 RESID 37 (M): CA 52.800 52.800 54.654 -1.854 RESID 37 (M): CB 33.000 33.000 35.733 -2.732 RESID 37 (M): H 7.690 7.690 7.668 0.022 RESID 38 (E): N 126.800 126.800 125.751 1.049 RESID 38 (E): HA 4.290 4.290 4.345 -0.055 RESID 38 (E): C 174.300 174.300 176.434 -2.134 RESID 38 (E): CA 53.200 53.200 56.601 -3.401 RESID 38 (E): CB 29.400 29.400 29.841 -0.441 RESID 38 (E): H 8.940 8.940 8.767 0.173 RESID 39 (G): N 112.500 112.500 109.864 2.636 RESID 39 (G): C 171.100 171.100 173.415 -2.315 RESID 39 (G): CA 42.400 42.400 45.010 -2.610 RESID 40 (A): N 120.600 120.600 125.968 -5.368 RESID 51 (H): C 170.700 170.700 174.847 -4.147 RESID 51 (H): CA 52.800 52.800 53.535 -0.735 RESID 51 (H): CB 27.700 27.700 30.094 -2.394 RESID 52 (V): N 119.100 119.100 117.314 1.786 RESID 52 (V): HA 4.610 4.610 5.114 -0.504 RESID 52 (V): C 170.100 170.100 174.127 -4.027 RESID 52 (V): CA 56.700 56.700 60.163 -3.463 RESID 52 (V): CB 33.800 33.800 35.960 -2.160 RESID 52 (V): H 9.400 9.400 8.276 1.124 RESID 53 (I): N 121.900 121.900 120.169 1.731 RESID 53 (I): HA 4.010 4.010 4.925 -0.915 RESID 53 (I): C 174.400 174.400 173.315 1.085 RESID 53 (I): CA 58.700 58.700 58.524 0.176 RESID 53 (I): CB 36.300 36.300 42.326 -6.026 RESID 53 (I): H 8.690 8.690 8.727 -0.037 RESID 54 (V): N 129.700 129.700 125.436 4.264 RESID 54 (V): HA 3.870 3.870 4.733 -0.863 RESID 54 (V): C 172.500 172.500 174.697 -2.197 RESID 54 (V): CA 60.900 60.900 59.325 1.575 RESID 54 (V): CB 29.600 29.600 35.290 -5.690 RESID 54 (V): H 8.320 8.320 8.742 -0.422 RESID 55 (D): N 129.000 129.000 126.726 2.274 RESID 55 (D): HA 4.590 4.590 4.704 -0.114 RESID 55 (D): C 173.700 173.700 175.243 -1.543 RESID 55 (D): CA 50.700 50.700 53.596 -2.896 RESID 55 (D): CB 40.500 40.500 42.025 -1.525 RESID 55 (D): H 8.150 8.150 8.150 0.000 RESID 56 (P): HA 4.170 4.170 4.387 -0.217 RESID 56 (P): C 174.900 174.900 177.071 -2.171 RESID 56 (P): CA 63.000 63.000 64.534 -1.534 RESID 56 (P): CB 29.400 29.400 31.764 -2.364 RESID 57 (D): N 117.200 117.200 117.480 -0.280 RESID 57 (D): HA 4.370 4.370 4.449 -0.079 RESID 57 (D): C 174.100 174.100 177.554 -3.454 RESID 57 (D): CA 53.700 53.700 56.674 -2.974 RESID 57 (D): CB 36.800 36.800 41.011 -4.211 RESID 57 (D): H 9.110 9.110 8.513 0.597 RESID 58 (Y): N 115.700 115.700 117.640 -1.940 RESID 58 (Y): HA 4.360 4.360 4.538 -0.178 RESID 58 (Y): C 173.200 173.200 177.640 -4.440 RESID 58 (Y): CA 56.700 56.700 59.276 -2.576 RESID 58 (Y): CB 38.900 38.900 39.045 -0.145 RESID 58 (Y): H 8.200 8.200 7.676 0.524 RESID 59 (Y): N 119.800 119.800 121.644 -1.844 RESID 59 (Y): HA 3.780 3.780 4.193 -0.413 RESID 59 (Y): CA 60.100 60.100 59.668 0.432 RESID 59 (Y): CB 36.400 36.400 38.418 -2.018 RESID 59 (Y): H 7.420 7.420 8.249 -0.829 RESID 60 (D): N 115.300 115.300 118.247 -2.947 RESID 60 (D): HA 4.360 4.360 4.530 -0.170 RESID 60 (D): C 173.100 173.100 176.013 -2.913 RESID 60 (D): CA 53.400 53.400 55.596 -2.196 RESID 60 (D): CB 37.500 37.500 40.292 -2.792 RESID 60 (D): H 8.450 8.450 8.213 0.237 RESID 61 (A): N 120.100 120.100 120.474 -0.374 RESID 61 (A): HA 4.180 4.180 4.437 -0.257 RESID 61 (A): C 175.000 175.000 177.087 -2.087 RESID 61 (A): CA 49.300 49.300 52.346 -3.046 RESID 61 (A): CB 16.200 16.200 20.224 -4.024 RESID 61 (A): H 7.310 7.310 7.696 -0.386 RESID 62 (L): N 118.000 118.000 121.605 -3.605 RESID 62 (L): HA 4.290 4.290 4.694 -0.404 RESID 62 (L): C 171.800 171.800 175.307 -3.507 RESID 62 (L): CA 50.100 50.100 52.522 -2.422 RESID 62 (L): CB 38.700 38.700 42.119 -3.419 RESID 62 (L): H 6.780 6.780 7.620 -0.840 RESID 63 (P): HA 4.320 4.320 4.518 -0.198 RESID 63 (P): C 173.500 173.500 175.942 -2.442 RESID 63 (P): CA 59.700 59.700 62.099 -2.399 RESID 63 (P): CB 28.500 28.500 32.514 -4.014 RESID 64 (E): N 124.200 124.200 117.784 6.416 RESID 64 (E): HA 4.180 4.180 4.615 -0.435 RESID 64 (E): C 172.300 172.300 174.376 -2.076 RESID 64 (E): CA 52.500 52.500 54.192 -1.692 RESID 64 (E): CB 25.800 25.800 30.381 -4.581 RESID 64 (E): H 8.550 8.550 8.356 0.194 RESID 65 (P): HA 4.200 4.200 4.647 -0.447 RESID 65 (P): C 174.600 174.600 175.987 -1.387 RESID 65 (P): CA 60.600 60.600 62.051 -1.451 RESID 65 (P): CB 28.500 28.500 33.300 -4.801 RESID 66 (E): N 123.000 123.000 119.773 3.227 RESID 66 (E): HA 4.330 4.330 4.142 0.188 RESID 66 (E): C 174.200 174.200 177.780 -3.580 RESID 66 (E): CA 52.500 52.500 56.859 -4.359 RESID 66 (E): CB 27.300 27.300 30.492 -3.192 RESID 66 (E): H 8.950 8.950 8.899 0.051 RESID 67 (D): N 120.500 120.500 121.469 -0.969 RESID 67 (D): HA 4.240 4.240 4.541 -0.301 RESID 67 (D): C 174.900 174.900 176.934 -2.034 RESID 67 (D): CA 55.400 55.400 56.467 -1.067 RESID 67 (D): CB 37.500 37.500 40.780 -3.280 RESID 67 (D): H 8.710 8.710 8.567 0.143 RESID 68 (D): N 116.700 116.700 116.366 0.334 RESID 68 (D): HA 4.240 4.240 4.578 -0.338 RESID 68 (D): C 175.500 175.500 176.710 -1.210 RESID 68 (D): CA 54.300 54.300 55.285 -0.985 RESID 68 (D): CB 36.500 36.500 40.992 -4.492 RESID 68 (D): H 8.430 8.430 8.307 0.123 RESID 69 (E): N 122.700 122.700 119.590 3.110 RESID 69 (E): HA 4.150 4.150 4.165 -0.015 RESID 69 (E): C 175.200 175.200 178.294 -3.094 RESID 69 (E): CA 56.200 56.200 58.727 -2.527 RESID 69 (E): CB 26.000 26.000 30.548 -4.548 RESID 69 (E): H 7.390 7.390 7.856 -0.466 RESID 70 (N): N 118.600 118.600 118.678 -0.078 RESID 70 (N): HA 4.360 4.360 4.527 -0.167 RESID 70 (N): C 175.200 175.200 176.651 -1.451 RESID 70 (N): CA 53.700 53.700 55.622 -1.922 RESID 70 (N): CB 34.800 34.800 37.963 -3.163 RESID 70 (N): H 8.010 8.010 8.784 -0.774 RESID 71 (D): N 119.300 119.300 119.745 -0.445 RESID 71 (D): HA 4.250 4.250 4.658 -0.408 RESID 71 (D): C 176.000 176.000 177.307 -1.307 RESID 71 (D): CA 54.600 54.600 55.578 -0.978 RESID 71 (D): CB 37.200 37.200 40.760 -3.560 RESID 71 (D): H 8.250 8.250 8.459 -0.209 RESID 72 (M): N 117.400 117.400 117.636 -0.236 RESID 72 (M): HA 4.370 4.370 4.402 -0.032 RESID 72 (M): C 177.800 177.800 177.762 0.038 RESID 72 (M): CA 53.700 53.700 57.045 -3.345 RESID 72 (M): CB 32.400 32.400 32.696 -0.296 RESID 72 (M): H 7.240 7.240 7.645 -0.405 RESID 73 (L): N 122.600 122.600 120.418 2.182 RESID 73 (L): HA 3.760 3.760 4.314 -0.554 RESID 73 (L): C 175.700 175.700 179.587 -3.887 RESID 73 (L): CA 54.900 54.900 57.095 -2.195 RESID 73 (L): CB 38.100 38.100 41.871 -3.771 RESID 73 (L): H 8.680 8.680 7.266 1.414 RESID 74 (D): N 115.500 115.500 118.075 -2.575 RESID 74 (D): HA 4.340 4.340 4.377 -0.037 RESID 74 (D): C 174.700 174.700 177.344 -2.644 RESID 74 (D): CA 54.300 54.300 57.092 -2.792 RESID 74 (D): CB 38.200 38.200 40.834 -2.634 RESID 74 (D): H 7.490 7.490 7.847 -0.357 RESID 75 (L): N 116.300 116.300 117.902 -1.602 RESID 75 (L): HA 4.300 4.300 4.259 0.041 RESID 75 (L): C 174.500 174.500 176.641 -2.141 RESID 75 (L): CA 51.300 51.300 55.268 -3.968 RESID 75 (L): CB 39.600 39.600 41.879 -2.279 RESID 75 (L): H 6.980 6.980 7.323 -0.343 RESID 76 (A): N 123.900 123.900 119.990 3.910 RESID 76 (A): HA 4.100 4.100 4.573 -0.473 RESID 76 (A): C 174.500 174.500 175.860 -1.360 RESID 76 (A): CA 49.500 49.500 50.945 -1.445 RESID 76 (A): CB 15.400 15.400 20.517 -5.117 RESID 76 (A): H 7.690 7.690 7.776 -0.086 RESID 77 (Y): N 122.100 122.100 121.720 0.380 RESID 77 (Y): HA 4.430 4.430 4.364 0.066 RESID 77 (Y): C 174.400 174.400 176.424 -2.024 RESID 77 (Y): CA 54.900 54.900 59.552 -4.652 RESID 77 (Y): CB 35.700 35.700 39.883 -4.183 RESID 77 (Y): H 8.040 8.040 8.618 -0.578 RESID 78 (G): N 114.000 114.000 113.221 0.779 RESID 78 (G): C 171.700 171.700 173.833 -2.133 RESID 78 (G): CA 43.800 43.800 44.795 -0.995 RESID 78 (G): H 8.460 8.460 7.760 0.700 RESID 79 (L): N 119.000 119.000 119.358 -0.358 RESID 79 (L): HA 3.790 3.790 4.343 -0.553 RESID 79 (L): C 173.900 173.900 176.471 -2.571 RESID 79 (L): CA 54.000 54.000 54.947 -0.947 RESID 79 (L): CB 39.900 39.900 42.945 -3.045 RESID 79 (L): H 7.110 7.110 7.592 -0.482 RESID 80 (T): N 118.200 118.200 117.296 0.904 RESID 80 (T): HA 4.860 4.860 4.565 0.295 RESID 80 (T): C 173.300 173.300 175.070 -1.770 RESID 80 (T): CA 57.600 57.600 60.339 -2.739 RESID 80 (T): CB 71.000 71.000 70.345 0.655 RESID 80 (T): H 9.220 9.220 7.784 1.436 RESID 81 (E): N 118.000 118.000 120.626 -2.626 RESID 81 (E): HA 4.110 4.110 4.077 0.033 RESID 81 (E): C 173.900 173.900 176.452 -2.552 RESID 81 (E): CA 55.400 55.400 59.073 -3.673 RESID 81 (E): CB 26.700 26.700 29.640 -2.941 RESID 81 (E): H 9.040 9.040 8.862 0.178 RESID 82 (T): N 106.500 106.500 107.453 -0.953 RESID 82 (T): HA 3.950 3.950 2.930 1.020 RESID 82 (T): C 171.700 171.700 173.601 -1.901 RESID 82 (T): CA 56.800 56.800 59.364 -2.564 RESID 82 (T): CB 63.800 63.800 67.026 -3.226 RESID 82 (T): H 7.670 7.670 7.537 0.133 RESID 83 (S): N 121.400 121.400 117.954 3.446 RESID 83 (S): HA 5.080 5.080 4.356 0.724 RESID 83 (S): C 170.900 170.900 173.954 -3.054 RESID 83 (S): CA 59.000 59.000 59.705 -0.705 RESID 83 (S): CB 61.700 61.700 63.917 -2.217 RESID 83 (S): H 6.940 6.940 7.603 -0.663 RESID 84 (R): N 119.000 119.000 120.025 -1.025 RESID 84 (R): HA 4.870 4.870 4.905 -0.035 RESID 84 (R): C 172.400 172.400 173.903 -1.503 RESID 84 (R): CA 49.300 49.300 54.232 -4.932 RESID 84 (R): CB 32.400 32.400 35.682 -3.282 RESID 84 (R): H 9.300 9.300 8.994 0.306 RESID 85 (L): N 120.600 120.600 121.145 -0.545 RESID 85 (L): HA 3.780 3.780 5.154 -1.374 RESID 85 (L): CA 53.700 53.700 53.052 0.648 RESID 85 (L): CB 40.000 40.000 45.373 -5.372 RESID 85 (L): H 9.430 9.430 8.585 0.845 RESID 88 (Q): HA 4.430 4.430 4.380 0.050 RESID 88 (Q): C 172.500 172.500 174.963 -2.463 RESID 88 (Q): CA 51.000 51.000 56.466 -5.466 RESID 88 (Q): CB 27.000 27.000 29.984 -2.984 RESID 89 (I): N 118.700 118.700 119.057 -0.357 RESID 89 (I): HA 4.200 4.200 4.443 -0.243 RESID 89 (I): C 171.000 171.000 173.068 -2.068 RESID 89 (I): CA 57.000 57.000 59.626 -2.626 RESID 89 (I): CB 36.300 36.300 41.432 -5.132 RESID 89 (I): H 6.960 6.960 7.387 -0.427 RESID 90 (K): N 124.100 124.100 124.793 -0.693 RESID 90 (K): HA 4.450 4.450 5.044 -0.594 RESID 90 (K): C 173.500 173.500 175.415 -1.915 RESID 90 (K): CA 51.500 51.500 53.826 -2.326 RESID 90 (K): CB 31.900 31.900 34.545 -2.645 RESID 90 (K): H 8.320 8.320 8.096 0.224 RESID 91 (M): N 118.300 118.300 119.739 -1.439 RESID 91 (M): HA 4.330 4.330 4.661 -0.331 RESID 91 (M): C 174.300 174.300 176.130 -1.830 RESID 91 (M): CA 51.800 51.800 54.907 -3.107 RESID 91 (M): CB 27.200 27.200 31.701 -4.501 RESID 91 (M): H 8.620 8.620 8.361 0.259 RESID 92 (S): N 116.600 116.600 117.958 -1.358 RESID 92 (S): HA 4.610 4.610 4.826 -0.216 RESID 92 (S): C 171.300 171.300 175.522 -4.222 RESID 92 (S): CA 54.000 54.000 56.618 -2.619 RESID 92 (S): CB 63.700 63.700 66.394 -2.694 RESID 92 (S): H 6.980 6.980 8.306 -1.326 RESID 93 (K): N 121.700 121.700 121.008 0.692 RESID 93 (K): HA 3.970 3.970 4.133 -0.163 RESID 93 (K): C 175.200 175.200 178.042 -2.842 RESID 93 (K): CA 56.700 56.700 58.726 -2.026 RESID 93 (K): CB 29.100 29.100 31.864 -2.764 RESID 93 (K): H 9.270 9.270 8.955 0.315 RESID 94 (D): N 116.600 116.600 119.150 -2.550 RESID 94 (D): HA 4.360 4.360 4.589 -0.229 RESID 94 (D): C 174.300 174.300 177.228 -2.928 RESID 94 (D): CA 53.700 53.700 55.647 -1.947 RESID 94 (D): CB 37.900 37.900 41.315 -3.415 RESID 94 (D): H 8.040 8.040 7.740 0.300 RESID 95 (I): N 108.900 108.900 112.698 -3.798 RESID 95 (I): HA 4.660 4.660 4.394 0.266 RESID 95 (I): C 170.600 170.600 175.109 -4.509 RESID 95 (I): CA 57.300 57.300 60.651 -3.351 RESID 95 (I): CB 35.200 35.200 38.277 -3.077 RESID 95 (I): H 7.280 7.280 7.421 -0.141 RESID 96 (D): N 119.700 119.700 122.007 -2.307 RESID 96 (D): HA 4.180 4.180 4.389 -0.209 RESID 96 (D): C 174.900 174.900 176.560 -1.660 RESID 96 (D): CA 53.700 53.700 55.454 -1.754 RESID 96 (D): CB 39.000 39.000 39.912 -0.912 RESID 96 (D): H 6.960 6.960 7.728 -0.768 RESID 97 (G): N 118.500 118.500 113.661 4.839 RESID 97 (G): C 170.500 170.500 174.097 -3.597 RESID 97 (G): CA 42.300 42.300 44.378 -2.078 RESID 97 (G): H 9.260 9.260 8.356 0.904 RESID 98 (I): N 121.300 121.300 121.835 -0.535 RESID 98 (I): HA 4.600 4.600 2.387 2.213 RESID 98 (I): CA 58.600 58.600 61.776 -3.176 RESID 98 (I): CB 34.700 34.700 38.370 -3.670 RESID 98 (I): H 7.660 7.660 8.121 -0.461 RESID 99 (R): HA 5.350 5.350 5.079 0.271 RESID 99 (R): C 172.200 172.200 175.263 -3.063 RESID 99 (R): CA 50.100 50.100 54.420 -4.320 RESID 99 (R): CB 30.500 30.500 33.127 -2.627 RESID 100 (V): N 115.100 115.100 116.516 -1.416 RESID 100 (V): HA 4.820 4.820 4.982 -0.162 RESID 100 (V): C 169.600 169.600 173.682 -4.082 RESID 100 (V): CA 55.200 55.200 59.810 -4.610 RESID 100 (V): CB 32.100 32.100 36.053 -3.953 RESID 100 (V): H 8.440 8.440 8.723 -0.283 RESID 101 (A): N 123.500 123.500 122.972 0.528 RESID 101 (A): HA 5.310 5.310 4.712 0.598 RESID 101 (A): C 174.400 174.400 176.471 -2.071 RESID 101 (A): CA 47.000 47.000 50.509 -3.509 RESID 101 (A): CB 18.800 18.800 20.529 -1.729 RESID 101 (A): H 9.070 9.070 8.709 0.361 RESID 102 (L): N 120.600 120.600 124.223 -3.623 RESID 102 (L): HA 4.570 4.570 4.935 -0.365 RESID 102 (L): C 171.900 171.900 175.224 -3.324 RESID 102 (L): CA 53.000 53.000 56.775 -3.775 RESID 102 (L): CB 37.900 37.900 41.861 -3.961 RESID 102 (L): H 8.230 8.230 8.174 0.056 RESID 103 (P): HA 4.290 4.290 4.404 -0.114 RESID 103 (P): C 173.400 173.400 175.896 -2.496 RESID 103 (P): CA 59.600 59.600 62.780 -3.180 RESID 103 (P): CB 29.200 29.200 32.418 -3.218 RESID 104 (Q): N 122.000 122.000 122.297 -0.297 RESID 105 (M): C 172.800 172.800 174.271 -1.471 RESID 105 (M): CA 52.200 52.200 54.378 -2.178 RESID 105 (M): CB 31.300 31.300 35.550 -4.250 RESID 106 (T): N 114.500 114.500 116.523 -2.023 RESID 106 (T): HA 4.370 4.370 4.445 -0.075 RESID 106 (T): C 170.700 170.700 175.023 -4.323 RESID 106 (T): CA 58.500 58.500 62.247 -3.747 RESID 106 (T): CB 67.900 67.900 69.316 -1.415 RESID 106 (T): H 8.220 8.220 8.426 -0.206 RESID 107 (R): N 122.800 122.800 120.395 2.405 RESID 107 (R): HA 4.240 4.240 3.980 0.260 RESID 107 (R): C 172.400 172.400 175.036 -2.636 RESID 107 (R): CA 53.000 53.000 56.730 -3.730 RESID 107 (R): CB 27.100 27.100 28.076 -0.976 RESID 107 (R): H 8.220 8.220 8.626 -0.406 RESID 108 (N): N 121.900 121.900 118.908 2.992 RESID 108 (N): HA 4.420 4.420 4.545 -0.125 RESID 108 (N): C 174.200 174.200 176.323 -2.123 RESID 108 (N): CA 51.800 51.800 53.464 -1.664 RESID 108 (N): CB 36.400 36.400 38.938 -2.538 RESID 108 (N): H 8.320 8.320 8.197 0.123 RESID 109 (V): N 121.200 121.200 121.042 0.158 RESID 109 (V): C 173.000 173.000 176.263 -3.263 RESID 109 (V): CA 60.400 60.400 64.644 -4.244 RESID 109 (V): CB 30.400 30.400 32.135 -1.735 RESID 109 (V): H 8.450 8.450 8.596 -0.146 RESID 110 (N): N 121.200 121.200 118.981 2.219 RESID 110 (N): C 172.100 172.100 173.774 -1.674 RESID 110 (N): CA 50.400 50.400 52.897 -2.497 RESID 110 (N): CB 36.200 36.200 40.273 -4.074 RESID 111 (N): N 119.500 119.500 119.957 -0.457 RESID 111 (N): C 172.200 172.200 174.343 -2.143 RESID 111 (N): CA 50.700 50.700 52.532 -1.831 RESID 111 (N): CB 36.200 36.200 41.058 -4.858 RESID 112 (N): N 118.800 118.800 117.498 1.302 RESID 112 (N): HA 4.580 4.580 4.352 0.228 RESID 112 (N): C 172.000 172.000 174.430 -2.430 RESID 112 (N): CA 50.600 50.600 54.822 -4.222 RESID 112 (N): CB 36.300 36.300 38.519 -2.219 RESID 113 (D): N 120.000 120.000 119.150 0.850 RESID 113 (D): HA 4.440 4.440 4.379 0.061 RESID 113 (D): C 173.000 173.000 175.839 -2.839 RESID 113 (D): CA 51.600 51.600 52.969 -1.369 RESID 113 (D): CB 38.100 38.100 42.353 -4.253 RESID 113 (D): H 8.060 8.060 8.381 -0.321 RESID 114 (F): N 120.000 120.000 117.328 2.672 RESID 114 (F): HA 4.610 4.610 4.749 -0.139 RESID 114 (F): C 172.300 172.300 175.556 -3.256 RESID 114 (F): CA 54.900 54.900 56.872 -1.972 RESID 114 (F): CB 36.500 36.500 38.109 -1.609 RESID 114 (F): H 8.000 8.000 8.128 -0.128 N HA C CA CB H RESID 3 (E): -2.458 -0.509 -3.335 -2.058 -3.576 -0.142 RESID 4 (L): -0.518 -0.286 -1.970 -2.895 -5.046 -0.474 RESID 5 (K): 0.135 0.170 -2.135 -2.694 -3.402 0.389 RESID 6 (I): -5.002 -0.490 -3.628 -3.990 -3.077 -0.737 RESID 7 (T): -2.490 0.088 -3.559 -2.733 -1.211 -0.097 RESID 8 (F): -0.123 -0.434 -2.732 -1.637 -1.865 -0.090 RESID 9 (I): 1.371 -0.260 -2.496 -2.587 -4.485 0.813 RESID 10 (L): 1.521 -0.368 -1.345 -1.707 -5.610 -0.080 RESID 11 (K): -0.832 -0.072 -3.251 -0.967 -3.117 -0.355 RESID 12 (D): -3.469 -0.193 -2.421 -2.816 -4.356 -0.146 RESID 13 (G): 1.067 ----- -2.588 -3.312 ----- -0.092 RESID 14 (S): 3.104 -0.132 -4.581 -1.859 -2.997 0.172 RESID 15 (Q): -4.602 0.379 -2.325 -3.115 -2.889 -0.148 RESID 16 (K): -3.585 -0.165 -3.293 -3.579 -1.179 -0.013 RESID 17 (T): 0.317 0.465 -3.092 -2.355 -1.613 -0.192 RESID 18 (Y): -1.314 0.173 -0.423 -1.960 -3.223 0.106 RESID 19 (E): ----- ----- -1.604 -3.768 -3.551 ----- RESID 20 (V): -1.097 0.156 -2.821 -2.949 -2.045 0.337 RESID 21 (C): -2.018 -0.647 -3.100 -1.107 -3.185 0.138 RESID 22 (E): -3.632 -0.681 -2.574 -3.505 -3.044 0.387 RESID 23 (G): -3.035 ----- -3.731 -2.531 ----- -0.081 RESID 24 (E): -2.652 -0.132 -1.661 -1.497 -2.450 -0.546 RESID 25 (T): -5.021 0.863 -2.779 -5.551 -0.958 0.402 RESID 26 (I): -4.595 -0.249 -2.832 -0.688 -4.549 -0.420 RESID 27 (L): -3.244 -0.302 -3.746 -3.426 -2.365 -1.497 RESID 28 (D): -0.105 -0.221 -1.026 -2.540 -3.599 -0.461 RESID 29 (I): 1.316 -0.224 -2.007 -2.710 -1.511 0.093 RESID 30 (A): -0.563 -0.256 -2.181 -2.677 -1.137 0.053 RESID 31 (Q): -1.658 0.126 -1.322 -1.782 -3.614 0.076 RESID 32 (G): 1.513 ----- -3.637 -3.353 ----- 0.261 RESID 33 (H): -3.245 -0.181 -4.150 -2.509 -4.735 -0.874 RESID 34 (N): -3.107 0.051 -3.083 -2.205 -2.790 -0.205 RESID 35 (L): -3.856 0.011 -2.381 -4.081 -2.972 0.043 RESID 36 (D): -5.668 -0.185 -3.680 -2.956 -3.759 -0.060 RESID 37 (M): 3.838 -0.612 -3.877 -1.854 -2.732 0.022 RESID 38 (E): 1.049 -0.055 -2.134 -3.401 -0.441 0.173 RESID 39 (G): 2.636 ----- -2.315 -2.610 ----- ----- RESID 40 (A): -5.368 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -4.147 -0.735 -2.394 ----- RESID 52 (V): 1.786 -0.504 -4.027 -3.463 -2.160 1.124 RESID 53 (I): 1.731 -0.915 1.085 0.176 -6.026 -0.037 RESID 54 (V): 4.264 -0.863 -2.197 1.575 -5.690 -0.422 RESID 55 (D): 2.274 -0.114 -1.543 -2.896 -1.525 0.000 RESID 56 (P): ----- -0.217 -2.171 -1.534 -2.364 ----- RESID 57 (D): -0.280 -0.079 -3.454 -2.974 -4.211 0.597 RESID 58 (Y): -1.940 -0.178 -4.440 -2.576 -0.145 0.524 RESID 59 (Y): -1.844 -0.413 ----- 0.432 -2.018 -0.829 RESID 60 (D): -2.947 -0.170 -2.913 -2.196 -2.792 0.237 RESID 61 (A): -0.374 -0.257 -2.087 -3.046 -4.024 -0.386 RESID 62 (L): -3.605 -0.404 -3.507 -2.422 -3.419 -0.840 RESID 63 (P): ----- -0.198 -2.442 -2.399 -4.014 ----- RESID 64 (E): 6.416 -0.435 -2.076 -1.692 -4.581 0.194 RESID 65 (P): ----- -0.447 -1.387 -1.451 -4.801 ----- RESID 66 (E): 3.227 0.188 -3.580 -4.359 -3.192 0.051 RESID 67 (D): -0.969 -0.301 -2.034 -1.067 -3.280 0.143 RESID 68 (D): 0.334 -0.338 -1.210 -0.985 -4.492 0.123 RESID 69 (E): 3.110 -0.015 -3.094 -2.527 -4.548 -0.466 RESID 70 (N): -0.078 -0.167 -1.451 -1.922 -3.163 -0.774 RESID 71 (D): -0.445 -0.408 -1.307 -0.978 -3.560 -0.209 RESID 72 (M): -0.236 -0.032 0.038 -3.345 -0.296 -0.405 RESID 73 (L): 2.182 -0.554 -3.887 -2.195 -3.771 1.414 RESID 74 (D): -2.575 -0.037 -2.644 -2.792 -2.634 -0.357 RESID 75 (L): -1.602 0.041 -2.141 -3.968 -2.279 -0.343 RESID 76 (A): 3.910 -0.473 -1.360 -1.445 -5.117 -0.086 RESID 77 (Y): 0.380 0.066 -2.024 -4.652 -4.183 -0.578 RESID 78 (G): 0.779 ----- -2.133 -0.995 ----- 0.700 RESID 79 (L): -0.358 -0.553 -2.571 -0.947 -3.045 -0.482 RESID 80 (T): 0.904 0.295 -1.770 -2.739 0.655 1.436 RESID 81 (E): -2.626 0.033 -2.552 -3.673 -2.941 0.178 RESID 82 (T): -0.953 1.020 -1.901 -2.564 -3.226 0.133 RESID 83 (S): 3.446 0.724 -3.054 -0.705 -2.217 -0.663 RESID 84 (R): -1.025 -0.035 -1.503 -4.932 -3.282 0.306 RESID 85 (L): -0.545 -1.374 ----- 0.648 -5.372 0.845 RESID 88 (Q): ----- 0.050 -2.463 -5.466 -2.984 ----- RESID 89 (I): -0.357 -0.243 -2.068 -2.626 -5.132 -0.427 RESID 90 (K): -0.693 -0.594 -1.915 -2.326 -2.645 0.224 RESID 91 (M): -1.439 -0.331 -1.830 -3.107 -4.501 0.259 RESID 92 (S): -1.358 -0.216 -4.222 -2.619 -2.694 -1.326 RESID 93 (K): 0.692 -0.163 -2.842 -2.026 -2.764 0.315 RESID 94 (D): -2.550 -0.229 -2.928 -1.947 -3.415 0.300 RESID 95 (I): -3.798 0.266 -4.509 -3.351 -3.077 -0.141 RESID 96 (D): -2.307 -0.209 -1.660 -1.754 -0.912 -0.768 RESID 97 (G): 4.839 ----- -3.597 -2.078 ----- 0.904 RESID 98 (I): -0.535 2.213 ----- -3.176 -3.670 -0.461 RESID 99 (R): ----- 0.271 -3.063 -4.320 -2.627 ----- RESID 100 (V): -1.416 -0.162 -4.082 -4.610 -3.953 -0.283 RESID 101 (A): 0.528 0.598 -2.071 -3.509 -1.729 0.361 RESID 102 (L): -3.623 -0.365 -3.324 -3.775 -3.961 0.056 RESID 103 (P): ----- -0.114 -2.496 -3.180 -3.218 ----- RESID 104 (Q): -0.297 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -1.471 -2.178 -4.250 ----- RESID 106 (T): -2.023 -0.075 -4.323 -3.747 -1.415 -0.206 RESID 107 (R): 2.405 0.260 -2.636 -3.730 -0.976 -0.406 RESID 108 (N): 2.992 -0.125 -2.123 -1.664 -2.538 0.123 RESID 109 (V): 0.158 ----- -3.263 -4.244 -1.735 -0.146 RESID 110 (N): 2.219 ----- -1.674 -2.497 -4.074 ----- RESID 111 (N): -0.457 ----- -2.143 -1.831 -4.858 ----- RESID 112 (N): 1.302 0.228 -2.430 -4.222 -2.219 ----- RESID 113 (D): 0.850 0.061 -2.839 -1.369 -4.253 -0.321 RESID 114 (F): 2.672 -0.139 -3.256 -1.972 -1.609 -0.128 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 91 Average Difference: 0.497 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 95 Average Difference: 0.097 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 2.764 ppm Count: 96 Average Difference: 2.575 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 2.807 ppm Count: 99 Average Difference: 2.517 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 3.348 ppm Count: 93 Average Difference: 3.075 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 85 Average Difference: 0.049 +/- 0.510 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.510 -0.270 RESID 2 (E): C 173.400 173.400 176.238 -2.838 RESID 2 (E): CA 53.600 53.600 55.534 -1.934 RESID 2 (E): CB 27.000 27.000 30.982 -3.982 RESID 3 (E): N 121.100 121.100 120.133 0.967 RESID 3 (E): HA 4.380 4.380 4.300 0.080 RESID 3 (E): C 173.000 173.000 175.655 -2.655 RESID 3 (E): CA 54.400 54.400 56.127 -1.727 RESID 3 (E): CB 27.100 27.100 30.438 -3.338 RESID 3 (E): H 8.510 8.510 8.459 0.051 RESID 4 (L): N 122.500 122.500 119.356 3.144 RESID 4 (L): HA 4.550 4.550 4.758 -0.208 RESID 4 (L): C 173.000 173.000 175.598 -2.598 RESID 4 (L): CA 50.500 50.500 53.346 -2.846 RESID 4 (L): CB 41.700 41.700 45.547 -3.848 RESID 4 (L): H 8.470 8.470 8.534 -0.064 RESID 5 (K): N 119.200 119.200 117.906 1.294 RESID 5 (K): HA 5.420 5.420 5.160 0.260 RESID 5 (K): C 172.300 172.300 174.409 -2.109 RESID 5 (K): CA 52.300 52.300 55.018 -2.718 RESID 5 (K): CB 33.000 33.000 36.706 -3.706 RESID 5 (K): H 8.580 8.580 8.145 0.435 RESID 6 (I): N 116.900 116.900 121.296 -4.396 RESID 6 (I): HA 4.110 4.110 4.534 -0.424 RESID 6 (I): C 169.800 169.800 173.327 -3.527 RESID 6 (I): CA 55.500 55.500 59.367 -3.867 RESID 6 (I): CB 38.000 38.000 41.140 -3.140 RESID 6 (I): H 8.180 8.180 8.879 -0.699 RESID 7 (T): N 122.800 122.800 125.359 -2.559 RESID 7 (T): HA 5.220 5.220 5.185 0.035 RESID 7 (T): C 169.900 169.900 173.469 -3.569 RESID 7 (T): CA 58.400 58.400 60.728 -2.328 RESID 7 (T): CB 68.700 68.700 69.814 -1.114 RESID 7 (T): H 8.580 8.580 8.500 0.080 RESID 8 (F): N 124.100 124.100 124.575 -0.475 RESID 8 (F): HA 5.150 5.150 5.550 -0.400 RESID 8 (F): C 172.300 172.300 175.176 -2.876 RESID 8 (F): CA 53.600 53.600 55.016 -1.416 RESID 8 (F): CB 40.100 40.100 41.562 -1.462 RESID 8 (F): H 9.300 9.300 9.378 -0.078 RESID 9 (I): N 122.600 122.600 121.960 0.640 RESID 9 (I): HA 4.580 4.580 4.922 -0.342 RESID 9 (I): C 173.600 173.600 176.253 -2.653 RESID 9 (I): CA 58.200 58.200 60.896 -2.696 RESID 9 (I): CB 34.500 34.500 38.507 -4.007 RESID 9 (I): H 9.150 9.150 8.557 0.593 RESID 10 (L): N 126.500 126.500 126.480 0.020 RESID 10 (L): HA 4.320 4.320 4.536 -0.216 RESID 10 (L): C 176.500 176.500 177.954 -1.454 RESID 10 (L): CA 52.200 52.200 54.200 -2.000 RESID 10 (L): CB 37.500 37.500 42.687 -5.187 RESID 10 (L): H 9.040 9.040 8.903 0.137 RESID 11 (K): N 118.700 118.700 118.747 -0.047 RESID 11 (K): HA 3.960 3.960 4.109 -0.149 RESID 11 (K): C 174.100 174.100 177.646 -3.546 RESID 11 (K): CA 57.400 57.400 58.414 -1.014 RESID 11 (K): CB 28.900 28.900 32.049 -3.149 RESID 11 (K): H 8.610 8.610 8.900 -0.290 RESID 12 (D): N 114.400 114.400 118.046 -3.646 RESID 12 (D): HA 4.520 4.520 4.778 -0.258 RESID 12 (D): C 174.500 174.500 176.273 -1.773 RESID 12 (D): CA 50.400 50.400 53.753 -3.353 RESID 12 (D): CB 37.200 37.200 40.760 -3.560 RESID 12 (D): H 7.660 7.660 8.093 -0.433 RESID 13 (G): N 109.100 109.100 108.873 0.227 RESID 13 (G): C 171.600 171.600 174.630 -3.030 RESID 13 (G): CA 42.400 42.400 45.654 -3.254 RESID 13 (G): H 8.130 8.130 8.030 0.100 RESID 14 (S): N 117.900 117.900 115.545 2.355 RESID 14 (S): HA 4.280 4.280 4.271 0.009 RESID 14 (S): C 169.000 169.000 173.520 -4.520 RESID 14 (S): CA 56.500 56.500 58.635 -2.135 RESID 14 (S): CB 61.000 61.000 64.020 -3.020 RESID 14 (S): H 8.110 8.110 7.916 0.194 RESID 15 (Q): N 116.200 116.200 120.923 -4.723 RESID 15 (Q): HA 5.660 5.660 5.216 0.444 RESID 15 (Q): C 173.500 173.500 176.049 -2.549 RESID 15 (Q): CA 51.700 51.700 54.934 -3.234 RESID 15 (Q): CB 29.000 29.000 30.819 -1.819 RESID 15 (Q): H 8.310 8.310 8.532 -0.222 RESID 16 (K): N 122.700 122.700 125.915 -3.215 RESID 16 (K): HA 4.330 4.330 4.581 -0.251 RESID 16 (K): C 171.300 171.300 174.594 -3.294 RESID 16 (K): CA 51.900 51.900 54.938 -3.038 RESID 16 (K): CB 34.000 34.000 35.712 -1.712 RESID 16 (K): H 8.780 8.780 8.897 -0.117 RESID 17 (T): N 120.100 120.100 120.535 -0.435 RESID 17 (T): HA 5.220 5.220 4.830 0.390 RESID 17 (T): C 170.500 170.500 173.123 -2.623 RESID 17 (T): CA 58.700 58.700 61.612 -2.912 RESID 17 (T): CB 67.900 67.900 69.950 -2.050 RESID 17 (T): H 8.170 8.170 8.457 -0.287 RESID 18 (Y): N 125.400 125.400 125.217 0.183 RESID 18 (Y): HA 4.840 4.840 4.723 0.117 RESID 18 (Y): C 173.600 173.600 174.362 -0.762 RESID 18 (Y): CA 53.300 53.300 55.192 -1.892 RESID 18 (Y): CB 39.100 39.100 42.111 -3.011 RESID 18 (Y): H 9.010 9.010 9.137 -0.127 RESID 19 (E): C 174.200 174.200 175.784 -1.584 RESID 19 (E): CA 52.900 52.900 56.191 -3.291 RESID 19 (E): CB 27.300 27.300 30.197 -2.897 RESID 20 (V): N 118.900 118.900 118.733 0.167 RESID 20 (V): HA 4.840 4.840 4.656 0.184 RESID 20 (V): C 171.200 171.200 173.957 -2.757 RESID 20 (V): CA 56.600 56.600 59.689 -3.089 RESID 20 (V): CB 32.700 32.700 35.367 -2.667 RESID 20 (V): H 9.170 9.170 8.141 1.029 RESID 21 (C): N 117.300 117.300 118.675 -1.375 RESID 21 (C): HA 4.760 4.760 4.817 -0.057 RESID 21 (C): C 171.400 171.400 174.123 -2.723 RESID 21 (C): CA 54.900 54.900 56.838 -1.938 RESID 21 (C): CB 27.200 27.200 31.361 -4.161 RESID 21 (C): H 8.690 8.690 8.554 0.136 RESID 22 (E): N 120.700 120.700 120.674 0.026 RESID 22 (E): HA 3.410 3.410 4.001 -0.591 RESID 22 (E): C 174.300 174.300 177.156 -2.856 RESID 22 (E): CA 55.100 55.100 57.249 -2.150 RESID 22 (E): CB 26.800 26.800 29.150 -2.350 RESID 22 (E): H 8.530 8.530 8.682 -0.152 RESID 23 (G): N 112.300 112.300 110.135 2.165 RESID 23 (G): C 171.000 171.000 174.288 -3.288 RESID 23 (G): CA 42.400 42.400 45.360 -2.960 RESID 23 (G): H 8.750 8.750 8.949 -0.199 RESID 24 (E): N 119.200 119.200 121.569 -2.369 RESID 24 (E): HA 4.330 4.330 4.323 0.007 RESID 24 (E): C 174.400 174.400 175.674 -1.274 RESID 24 (E): CA 54.100 54.100 57.004 -2.904 RESID 24 (E): CB 28.100 28.100 30.173 -2.073 RESID 24 (E): H 7.130 7.130 7.740 -0.610 RESID 25 (T): N 113.600 113.600 118.147 -4.547 RESID 25 (T): HA 5.510 5.510 4.640 0.870 RESID 25 (T): C 173.100 173.100 175.539 -2.439 RESID 25 (T): CA 57.000 57.000 62.166 -5.166 RESID 25 (T): CB 68.700 68.700 70.274 -1.574 RESID 25 (T): H 9.100 9.100 8.569 0.531 RESID 26 (I): N 120.200 120.200 126.195 -5.995 RESID 26 (I): HA 3.630 3.630 3.922 -0.292 RESID 26 (I): C 174.700 174.700 177.365 -2.665 RESID 26 (I): CA 63.700 63.700 65.198 -1.498 RESID 26 (I): CB 33.000 33.000 37.993 -4.993 RESID 26 (I): H 7.860 7.860 8.998 -1.138 RESID 27 (L): N 117.600 117.600 119.368 -1.768 RESID 27 (L): HA 3.750 3.750 4.084 -0.334 RESID 27 (L): C 174.000 174.000 178.694 -4.694 RESID 27 (L): CA 54.900 54.900 57.655 -2.755 RESID 27 (L): CB 39.300 39.300 41.011 -1.711 RESID 27 (L): H 6.580 6.580 7.905 -1.325 RESID 28 (D): N 120.000 120.000 120.670 -0.670 RESID 28 (D): HA 4.250 4.250 4.698 -0.448 RESID 28 (D): C 177.900 177.900 179.149 -1.249 RESID 28 (D): CA 55.000 55.000 58.633 -3.633 RESID 28 (D): CB 36.900 36.900 40.782 -3.882 RESID 28 (D): H 7.900 7.900 8.523 -0.623 RESID 29 (I): N 122.200 122.200 121.031 1.169 RESID 29 (I): HA 3.740 3.740 3.932 -0.192 RESID 29 (I): C 175.700 175.700 177.873 -2.173 RESID 29 (I): CA 62.100 62.100 65.253 -3.153 RESID 29 (I): CB 36.500 36.500 38.042 -1.542 RESID 29 (I): H 8.380 8.380 8.592 -0.212 RESID 30 (A): N 122.600 122.600 123.105 -0.505 RESID 30 (A): HA 3.340 3.340 3.588 -0.248 RESID 30 (A): C 177.400 177.400 179.497 -2.097 RESID 30 (A): CA 52.800 52.800 55.419 -2.619 RESID 30 (A): CB 16.800 16.800 17.984 -1.184 RESID 30 (A): H 8.320 8.320 8.298 0.022 RESID 31 (Q): N 115.900 115.900 116.854 -0.954 RESID 31 (Q): HA 4.160 4.160 3.940 0.220 RESID 31 (Q): C 178.100 178.100 179.443 -1.343 RESID 31 (Q): CA 56.700 56.700 58.654 -1.954 RESID 31 (Q): CB 25.200 25.200 28.388 -3.188 RESID 31 (Q): H 8.630 8.630 8.399 0.231 RESID 32 (G): N 108.500 108.500 107.625 0.875 RESID 32 (G): C 171.700 171.700 175.431 -3.731 RESID 32 (G): CA 43.200 43.200 46.677 -3.477 RESID 32 (G): H 8.230 8.230 8.335 -0.105 RESID 33 (H): N 115.400 115.400 119.374 -3.974 RESID 33 (H): HA 4.430 4.430 4.566 -0.136 RESID 33 (H): C 170.100 170.100 174.318 -4.218 RESID 33 (H): CA 53.400 53.400 56.662 -3.262 RESID 33 (H): CB 25.500 25.500 30.114 -4.614 RESID 33 (H): H 7.030 7.030 7.898 -0.868 RESID 34 (N): N 114.000 114.000 115.557 -1.557 RESID 34 (N): HA 4.330 4.330 4.321 0.009 RESID 34 (N): C 172.000 172.000 175.130 -3.130 RESID 34 (N): CA 52.100 52.100 53.923 -1.823 RESID 34 (N): CB 34.000 34.000 36.376 -2.376 RESID 34 (N): H 7.680 7.680 7.958 -0.278 RESID 35 (L): N 115.700 115.700 118.128 -2.428 RESID 35 (L): HA 4.250 4.250 4.211 0.039 RESID 35 (L): C 174.900 174.900 177.456 -2.556 RESID 35 (L): CA 51.300 51.300 55.407 -4.107 RESID 35 (L): CB 39.200 39.200 42.422 -3.222 RESID 35 (L): H 7.970 7.970 7.591 0.379 RESID 36 (D): N 120.200 120.200 123.686 -3.486 RESID 36 (D): HA 4.430 4.430 4.544 -0.114 RESID 36 (D): C 171.100 171.100 174.695 -3.595 RESID 36 (D): CA 51.000 51.000 54.555 -3.555 RESID 36 (D): CB 36.200 36.200 39.849 -3.649 RESID 36 (D): H 8.580 8.580 8.746 -0.166 RESID 37 (M): N 123.000 123.000 118.260 4.740 RESID 37 (M): HA 4.280 4.280 4.803 -0.523 RESID 37 (M): C 171.200 171.200 174.350 -3.150 RESID 37 (M): CA 52.800 52.800 54.653 -1.853 RESID 37 (M): CB 33.000 33.000 35.733 -2.733 RESID 37 (M): H 7.690 7.690 7.876 -0.186 RESID 38 (E): N 126.800 126.800 124.598 2.202 RESID 38 (E): HA 4.290 4.290 4.360 -0.070 RESID 38 (E): C 174.300 174.300 175.582 -1.282 RESID 38 (E): CA 53.200 53.200 56.407 -3.207 RESID 38 (E): CB 29.400 29.400 28.729 0.671 RESID 38 (E): H 8.940 8.940 8.636 0.304 RESID 39 (G): N 112.500 112.500 110.456 2.044 RESID 39 (G): C 171.100 171.100 173.023 -1.923 RESID 39 (G): CA 42.400 42.400 45.114 -2.714 RESID 40 (A): N 120.600 120.600 126.581 -5.981 RESID 51 (H): C 170.700 170.700 174.840 -4.140 RESID 51 (H): CA 52.800 52.800 56.520 -3.720 RESID 51 (H): CB 27.700 27.700 30.552 -2.852 RESID 52 (V): N 119.100 119.100 122.226 -3.126 RESID 52 (V): HA 4.610 4.610 5.074 -0.464 RESID 52 (V): C 170.100 170.100 173.409 -3.309 RESID 52 (V): CA 56.700 56.700 58.665 -1.965 RESID 52 (V): CB 33.800 33.800 35.486 -1.686 RESID 52 (V): H 9.400 9.400 8.367 1.033 RESID 53 (I): N 121.900 121.900 120.416 1.484 RESID 53 (I): HA 4.010 4.010 4.711 -0.701 RESID 53 (I): C 174.400 174.400 173.719 0.681 RESID 53 (I): CA 58.700 58.700 58.062 0.638 RESID 53 (I): CB 36.300 36.300 41.305 -5.005 RESID 53 (I): H 8.690 8.690 8.299 0.391 RESID 54 (V): N 129.700 129.700 125.884 3.816 RESID 54 (V): HA 3.870 3.870 4.550 -0.680 RESID 54 (V): C 172.500 172.500 174.795 -2.295 RESID 54 (V): CA 60.900 60.900 59.379 1.522 RESID 54 (V): CB 29.600 29.600 35.065 -5.465 RESID 54 (V): H 8.320 8.320 8.443 -0.123 RESID 55 (D): N 129.000 129.000 127.528 1.472 RESID 55 (D): HA 4.590 4.590 4.673 -0.083 RESID 55 (D): C 173.700 173.700 175.204 -1.504 RESID 55 (D): CA 50.700 50.700 53.450 -2.750 RESID 55 (D): CB 40.500 40.500 41.833 -1.333 RESID 55 (D): H 8.150 8.150 8.073 0.077 RESID 56 (P): HA 4.170 4.170 4.374 -0.204 RESID 56 (P): C 174.900 174.900 177.320 -2.420 RESID 56 (P): CA 63.000 63.000 64.669 -1.669 RESID 56 (P): CB 29.400 29.400 31.814 -2.414 RESID 57 (D): N 117.200 117.200 118.390 -1.190 RESID 57 (D): HA 4.370 4.370 4.402 -0.032 RESID 57 (D): C 174.100 174.100 177.902 -3.802 RESID 57 (D): CA 53.700 53.700 56.982 -3.282 RESID 57 (D): CB 36.800 36.800 40.891 -4.091 RESID 57 (D): H 9.110 9.110 8.318 0.792 RESID 58 (Y): N 115.700 115.700 118.108 -2.408 RESID 58 (Y): HA 4.360 4.360 4.497 -0.137 RESID 58 (Y): C 173.200 173.200 177.870 -4.670 RESID 58 (Y): CA 56.700 56.700 59.638 -2.938 RESID 58 (Y): CB 38.900 38.900 38.990 -0.090 RESID 58 (Y): H 8.200 8.200 7.728 0.472 RESID 59 (Y): N 119.800 119.800 121.429 -1.629 RESID 59 (Y): HA 3.780 3.780 4.197 -0.417 RESID 59 (Y): CA 60.100 60.100 59.209 0.891 RESID 59 (Y): CB 36.400 36.400 38.109 -1.709 RESID 59 (Y): H 7.420 7.420 8.198 -0.778 RESID 60 (D): N 115.300 115.300 119.245 -3.945 RESID 60 (D): HA 4.360 4.360 4.384 -0.024 RESID 60 (D): C 173.100 173.100 176.558 -3.458 RESID 60 (D): CA 53.400 53.400 56.131 -2.731 RESID 60 (D): CB 37.500 37.500 40.569 -3.069 RESID 60 (D): H 8.450 8.450 8.098 0.352 RESID 61 (A): N 120.100 120.100 120.709 -0.609 RESID 61 (A): HA 4.180 4.180 4.465 -0.285 RESID 61 (A): C 175.000 175.000 176.988 -1.988 RESID 61 (A): CA 49.300 49.300 51.928 -2.628 RESID 61 (A): CB 16.200 16.200 19.931 -3.731 RESID 61 (A): H 7.310 7.310 7.557 -0.247 RESID 62 (L): N 118.000 118.000 120.278 -2.278 RESID 62 (L): HA 4.290 4.290 4.690 -0.400 RESID 62 (L): C 171.800 171.800 174.675 -2.875 RESID 62 (L): CA 50.100 50.100 52.004 -1.903 RESID 62 (L): CB 38.700 38.700 43.345 -4.645 RESID 62 (L): H 6.780 6.780 7.382 -0.602 RESID 63 (P): HA 4.320 4.320 4.545 -0.225 RESID 63 (P): C 173.500 173.500 176.273 -2.773 RESID 63 (P): CA 59.700 59.700 62.314 -2.614 RESID 63 (P): CB 28.500 28.500 32.171 -3.671 RESID 64 (E): N 124.200 124.200 120.108 4.092 RESID 64 (E): HA 4.180 4.180 4.539 -0.359 RESID 64 (E): C 172.300 172.300 175.225 -2.925 RESID 64 (E): CA 52.500 52.500 54.388 -1.888 RESID 64 (E): CB 25.800 25.800 30.171 -4.371 RESID 64 (E): H 8.550 8.550 8.425 0.125 RESID 65 (P): HA 4.200 4.200 4.512 -0.312 RESID 65 (P): C 174.600 174.600 176.607 -2.007 RESID 65 (P): CA 60.600 60.600 62.248 -1.648 RESID 65 (P): CB 28.500 28.500 33.122 -4.622 RESID 66 (E): N 123.000 123.000 119.139 3.861 RESID 66 (E): HA 4.330 4.330 4.061 0.269 RESID 66 (E): C 174.200 174.200 177.313 -3.113 RESID 66 (E): CA 52.500 52.500 57.304 -4.804 RESID 66 (E): CB 27.300 27.300 30.256 -2.956 RESID 66 (E): H 8.950 8.950 8.614 0.336 RESID 67 (D): N 120.500 120.500 121.487 -0.987 RESID 67 (D): HA 4.240 4.240 4.593 -0.353 RESID 67 (D): C 174.900 174.900 176.660 -1.760 RESID 67 (D): CA 55.400 55.400 56.479 -1.079 RESID 67 (D): CB 37.500 37.500 40.978 -3.478 RESID 67 (D): H 8.710 8.710 8.707 0.003 RESID 68 (D): N 116.700 116.700 117.454 -0.754 RESID 68 (D): HA 4.240 4.240 4.568 -0.328 RESID 68 (D): C 175.500 175.500 177.201 -1.701 RESID 68 (D): CA 54.300 54.300 55.526 -1.226 RESID 68 (D): CB 36.500 36.500 41.195 -4.695 RESID 68 (D): H 8.430 8.430 7.994 0.436 RESID 69 (E): N 122.700 122.700 119.767 2.933 RESID 69 (E): HA 4.150 4.150 4.215 -0.065 RESID 69 (E): C 175.200 175.200 178.607 -3.407 RESID 69 (E): CA 56.200 56.200 58.490 -2.290 RESID 69 (E): CB 26.000 26.000 30.178 -4.178 RESID 69 (E): H 7.390 7.390 7.938 -0.548 RESID 70 (N): N 118.600 118.600 118.592 0.008 RESID 70 (N): HA 4.360 4.360 4.517 -0.157 RESID 70 (N): C 175.200 175.200 176.869 -1.669 RESID 70 (N): CA 53.700 53.700 55.737 -2.037 RESID 70 (N): CB 34.800 34.800 37.849 -3.049 RESID 70 (N): H 8.010 8.010 8.441 -0.431 RESID 71 (D): N 119.300 119.300 118.599 0.701 RESID 71 (D): HA 4.250 4.250 4.660 -0.410 RESID 71 (D): C 176.000 176.000 177.236 -1.236 RESID 71 (D): CA 54.600 54.600 55.446 -0.846 RESID 71 (D): CB 37.200 37.200 40.750 -3.550 RESID 71 (D): H 8.250 8.250 8.340 -0.090 RESID 72 (M): N 117.400 117.400 117.309 0.091 RESID 72 (M): HA 4.370 4.370 4.347 0.023 RESID 72 (M): C 177.800 177.800 177.601 0.199 RESID 72 (M): CA 53.700 53.700 57.199 -3.499 RESID 72 (M): CB 32.400 32.400 32.671 -0.271 RESID 72 (M): H 7.240 7.240 7.772 -0.532 RESID 73 (L): N 122.600 122.600 119.740 2.860 RESID 73 (L): HA 3.760 3.760 4.551 -0.791 RESID 73 (L): C 175.700 175.700 179.713 -4.013 RESID 73 (L): CA 54.900 54.900 56.790 -1.890 RESID 73 (L): CB 38.100 38.100 42.053 -3.953 RESID 73 (L): H 8.680 8.680 7.180 1.500 RESID 74 (D): N 115.500 115.500 118.962 -3.462 RESID 74 (D): HA 4.340 4.340 4.378 -0.038 RESID 74 (D): C 174.700 174.700 177.241 -2.541 RESID 74 (D): CA 54.300 54.300 56.619 -2.319 RESID 74 (D): CB 38.200 38.200 40.854 -2.654 RESID 74 (D): H 7.490 7.490 7.798 -0.308 RESID 75 (L): N 116.300 116.300 117.301 -1.001 RESID 75 (L): HA 4.300 4.300 4.345 -0.045 RESID 75 (L): C 174.500 174.500 176.636 -2.136 RESID 75 (L): CA 51.300 51.300 54.461 -3.161 RESID 75 (L): CB 39.600 39.600 41.724 -2.124 RESID 75 (L): H 6.980 6.980 7.487 -0.507 RESID 76 (A): N 123.900 123.900 121.570 2.330 RESID 76 (A): HA 4.100 4.100 4.419 -0.319 RESID 76 (A): C 174.500 174.500 176.069 -1.569 RESID 76 (A): CA 49.500 49.500 51.071 -1.571 RESID 76 (A): CB 15.400 15.400 20.221 -4.821 RESID 76 (A): H 7.690 7.690 7.591 0.099 RESID 77 (Y): N 122.100 122.100 120.965 1.135 RESID 77 (Y): HA 4.430 4.430 4.279 0.151 RESID 77 (Y): C 174.400 174.400 177.002 -2.602 RESID 77 (Y): CA 54.900 54.900 58.863 -3.963 RESID 77 (Y): CB 35.700 35.700 39.242 -3.542 RESID 77 (Y): H 8.040 8.040 8.420 -0.380 RESID 78 (G): N 114.000 114.000 114.033 -0.033 RESID 78 (G): C 171.700 171.700 173.940 -2.240 RESID 78 (G): CA 43.800 43.800 44.711 -0.910 RESID 78 (G): H 8.460 8.460 7.995 0.465 RESID 79 (L): N 119.000 119.000 120.037 -1.037 RESID 79 (L): HA 3.790 3.790 4.313 -0.523 RESID 79 (L): C 173.900 173.900 176.759 -2.859 RESID 79 (L): CA 54.000 54.000 55.106 -1.106 RESID 79 (L): CB 39.900 39.900 42.503 -2.603 RESID 79 (L): H 7.110 7.110 7.958 -0.848 RESID 80 (T): N 118.200 118.200 121.271 -3.071 RESID 80 (T): HA 4.860 4.860 4.446 0.414 RESID 80 (T): C 173.300 173.300 175.658 -2.358 RESID 80 (T): CA 57.600 57.600 60.880 -3.280 RESID 80 (T): CB 71.000 71.000 69.957 1.043 RESID 80 (T): H 9.220 9.220 8.017 1.203 RESID 81 (E): N 118.000 118.000 120.286 -2.286 RESID 81 (E): HA 4.110 4.110 4.108 0.002 RESID 81 (E): C 173.900 173.900 177.030 -3.130 RESID 81 (E): CA 55.400 55.400 58.914 -3.514 RESID 81 (E): CB 26.700 26.700 29.061 -2.361 RESID 81 (E): H 9.040 9.040 8.847 0.193 RESID 82 (T): N 106.500 106.500 105.933 0.567 RESID 82 (T): HA 3.950 3.950 3.911 0.039 RESID 82 (T): C 171.700 171.700 173.558 -1.858 RESID 82 (T): CA 56.800 56.800 60.092 -3.292 RESID 82 (T): CB 63.800 63.800 68.589 -4.789 RESID 82 (T): H 7.670 7.670 7.546 0.124 RESID 83 (S): N 121.400 121.400 119.554 1.846 RESID 83 (S): HA 5.080 5.080 4.440 0.640 RESID 83 (S): C 170.900 170.900 173.398 -2.498 RESID 83 (S): CA 59.000 59.000 58.983 0.017 RESID 83 (S): CB 61.700 61.700 63.945 -2.245 RESID 83 (S): H 6.940 6.940 7.684 -0.744 RESID 84 (R): N 119.000 119.000 124.198 -5.198 RESID 84 (R): HA 4.870 4.870 4.706 0.164 RESID 84 (R): C 172.400 172.400 174.342 -1.942 RESID 84 (R): CA 49.300 49.300 53.948 -4.648 RESID 84 (R): CB 32.400 32.400 32.141 0.259 RESID 84 (R): H 9.300 9.300 8.743 0.557 RESID 85 (L): N 120.600 120.600 118.348 2.252 RESID 85 (L): HA 3.780 3.780 5.256 -1.476 RESID 85 (L): CA 53.700 53.700 54.389 -0.689 RESID 85 (L): CB 40.000 40.000 43.754 -3.754 RESID 85 (L): H 9.430 9.430 8.526 0.904 RESID 88 (Q): HA 4.430 4.430 4.172 0.258 RESID 88 (Q): C 172.500 172.500 174.649 -2.149 RESID 88 (Q): CA 51.000 51.000 56.906 -5.906 RESID 88 (Q): CB 27.000 27.000 27.929 -0.929 RESID 89 (I): N 118.700 118.700 118.883 -0.183 RESID 89 (I): HA 4.200 4.200 4.331 -0.131 RESID 89 (I): C 171.000 171.000 173.256 -2.256 RESID 89 (I): CA 57.000 57.000 59.472 -2.472 RESID 89 (I): CB 36.300 36.300 41.289 -4.989 RESID 89 (I): H 6.960 6.960 7.165 -0.205 RESID 90 (K): N 124.100 124.100 124.769 -0.669 RESID 90 (K): HA 4.450 4.450 4.941 -0.491 RESID 90 (K): C 173.500 173.500 175.535 -2.035 RESID 90 (K): CA 51.500 51.500 53.814 -2.314 RESID 90 (K): CB 31.900 31.900 34.526 -2.626 RESID 90 (K): H 8.320 8.320 8.077 0.243 RESID 91 (M): N 118.300 118.300 119.452 -1.152 RESID 91 (M): HA 4.330 4.330 4.599 -0.269 RESID 91 (M): C 174.300 174.300 176.288 -1.988 RESID 91 (M): CA 51.800 51.800 55.390 -3.590 RESID 91 (M): CB 27.200 27.200 32.151 -4.951 RESID 91 (M): H 8.620 8.620 8.578 0.042 RESID 92 (S): N 116.600 116.600 116.654 -0.054 RESID 92 (S): HA 4.610 4.610 4.705 -0.095 RESID 92 (S): C 171.300 171.300 174.768 -3.468 RESID 92 (S): CA 54.000 54.000 56.879 -2.879 RESID 92 (S): CB 63.700 63.700 66.020 -2.321 RESID 92 (S): H 6.980 6.980 8.032 -1.052 RESID 93 (K): N 121.700 121.700 120.510 1.190 RESID 93 (K): HA 3.970 3.970 4.062 -0.092 RESID 93 (K): C 175.200 175.200 177.465 -2.265 RESID 93 (K): CA 56.700 56.700 58.930 -2.230 RESID 93 (K): CB 29.100 29.100 32.133 -3.033 RESID 93 (K): H 9.270 9.270 8.756 0.514 RESID 94 (D): N 116.600 116.600 118.850 -2.250 RESID 94 (D): HA 4.360 4.360 4.529 -0.169 RESID 94 (D): C 174.300 174.300 177.648 -3.348 RESID 94 (D): CA 53.700 53.700 56.214 -2.514 RESID 94 (D): CB 37.900 37.900 41.092 -3.192 RESID 94 (D): H 8.040 8.040 7.717 0.323 RESID 95 (I): N 108.900 108.900 112.726 -3.826 RESID 95 (I): HA 4.660 4.660 4.509 0.151 RESID 95 (I): C 170.600 170.600 175.142 -4.542 RESID 95 (I): CA 57.300 57.300 60.278 -2.978 RESID 95 (I): CB 35.200 35.200 38.638 -3.438 RESID 95 (I): H 7.280 7.280 7.591 -0.311 RESID 96 (D): N 119.700 119.700 122.524 -2.824 RESID 96 (D): HA 4.180 4.180 4.466 -0.286 RESID 96 (D): C 174.900 174.900 176.609 -1.709 RESID 96 (D): CA 53.700 53.700 54.781 -1.081 RESID 96 (D): CB 39.000 39.000 39.385 -0.385 RESID 96 (D): H 6.960 6.960 7.909 -0.949 RESID 97 (G): N 118.500 118.500 111.734 6.766 RESID 97 (G): C 170.500 170.500 174.026 -3.526 RESID 97 (G): CA 42.300 42.300 44.343 -2.043 RESID 97 (G): H 9.260 9.260 8.305 0.955 RESID 98 (I): N 121.300 121.300 120.957 0.343 RESID 98 (I): HA 4.600 4.600 2.259 2.341 RESID 98 (I): CA 58.600 58.600 61.854 -3.254 RESID 98 (I): CB 34.700 34.700 38.776 -4.076 RESID 98 (I): H 7.660 7.660 7.960 -0.300 RESID 99 (R): HA 5.350 5.350 5.198 0.152 RESID 99 (R): C 172.200 172.200 175.351 -3.151 RESID 99 (R): CA 50.100 50.100 54.152 -4.052 RESID 99 (R): CB 30.500 30.500 33.222 -2.722 RESID 100 (V): N 115.100 115.100 115.823 -0.723 RESID 100 (V): HA 4.820 4.820 5.074 -0.254 RESID 100 (V): C 169.600 169.600 173.469 -3.869 RESID 100 (V): CA 55.200 55.200 59.358 -4.158 RESID 100 (V): CB 32.100 32.100 36.328 -4.228 RESID 100 (V): H 8.440 8.440 8.868 -0.428 RESID 101 (A): N 123.500 123.500 122.738 0.762 RESID 101 (A): HA 5.310 5.310 4.802 0.508 RESID 101 (A): C 174.400 174.400 175.613 -1.213 RESID 101 (A): CA 47.000 47.000 50.683 -3.683 RESID 101 (A): CB 18.800 18.800 21.373 -2.573 RESID 101 (A): H 9.070 9.070 8.833 0.237 RESID 102 (L): N 120.600 120.600 121.614 -1.014 RESID 102 (L): HA 4.570 4.570 5.096 -0.526 RESID 102 (L): C 171.900 171.900 174.461 -2.561 RESID 102 (L): CA 53.000 53.000 52.514 0.486 RESID 102 (L): CB 37.900 37.900 43.765 -5.865 RESID 102 (L): H 8.230 8.230 8.320 -0.090 RESID 103 (P): HA 4.290 4.290 4.502 -0.212 RESID 103 (P): C 173.400 173.400 176.009 -2.609 RESID 103 (P): CA 59.600 59.600 62.928 -3.328 RESID 103 (P): CB 29.200 29.200 32.256 -3.056 RESID 104 (Q): N 122.000 122.000 120.341 1.659 RESID 105 (M): C 172.800 172.800 176.675 -3.875 RESID 105 (M): CA 52.200 52.200 56.177 -3.977 RESID 105 (M): CB 31.300 31.300 32.885 -1.585 RESID 106 (T): N 114.500 114.500 118.320 -3.820 RESID 106 (T): HA 4.370 4.370 4.400 -0.030 RESID 106 (T): C 170.700 170.700 174.032 -3.332 RESID 106 (T): CA 58.500 58.500 61.778 -3.278 RESID 106 (T): CB 67.900 67.900 67.944 -0.044 RESID 106 (T): H 8.220 8.220 8.522 -0.302 RESID 107 (R): N 122.800 122.800 122.194 0.606 RESID 107 (R): HA 4.240 4.240 4.360 -0.120 RESID 107 (R): C 172.400 172.400 175.835 -3.435 RESID 107 (R): CA 53.000 53.000 56.841 -3.841 RESID 107 (R): CB 27.100 27.100 31.061 -3.961 RESID 107 (R): H 8.220 8.220 7.677 0.543 RESID 108 (N): N 121.900 121.900 119.202 2.698 RESID 108 (N): HA 4.420 4.420 4.755 -0.335 RESID 108 (N): C 174.200 174.200 174.453 -0.253 RESID 108 (N): CA 51.800 51.800 52.534 -0.734 RESID 108 (N): CB 36.400 36.400 38.584 -2.183 RESID 108 (N): H 8.320 8.320 8.548 -0.228 RESID 109 (V): N 121.200 121.200 122.220 -1.020 RESID 109 (V): C 173.000 173.000 174.063 -1.063 RESID 109 (V): CA 60.400 60.400 62.423 -2.023 RESID 109 (V): CB 30.400 30.400 31.058 -0.658 RESID 109 (V): H 8.450 8.450 8.115 0.335 RESID 110 (N): N 121.200 121.200 124.104 -2.904 RESID 110 (N): C 172.100 172.100 174.258 -2.158 RESID 110 (N): CA 50.400 50.400 52.251 -1.851 RESID 110 (N): CB 36.200 36.200 42.061 -5.861 RESID 111 (N): N 119.500 119.500 121.247 -1.747 RESID 111 (N): C 172.200 172.200 175.410 -3.210 RESID 111 (N): CA 50.700 50.700 53.386 -2.686 RESID 111 (N): CB 36.200 36.200 38.889 -2.689 RESID 112 (N): N 118.800 118.800 122.634 -3.834 RESID 112 (N): HA 4.580 4.580 4.727 -0.147 RESID 112 (N): C 172.000 172.000 174.933 -2.933 RESID 112 (N): CA 50.600 50.600 52.814 -2.214 RESID 112 (N): CB 36.300 36.300 37.317 -1.017 RESID 113 (D): N 120.000 120.000 121.129 -1.129 RESID 113 (D): HA 4.440 4.440 4.336 0.104 RESID 113 (D): C 173.000 173.000 173.652 -0.652 RESID 113 (D): CA 51.600 51.600 55.389 -3.789 RESID 113 (D): CB 38.100 38.100 41.111 -3.011 RESID 113 (D): H 8.060 8.060 8.065 -0.005 RESID 114 (F): N 120.000 120.000 120.871 -0.871 RESID 114 (F): HA 4.610 4.610 4.746 -0.136 RESID 114 (F): C 172.300 172.300 174.017 -1.717 RESID 114 (F): CA 54.900 54.900 56.986 -2.086 RESID 114 (F): CB 36.500 36.500 41.987 -5.487 RESID 114 (F): H 8.000 8.000 8.384 -0.384 N HA C CA CB H RESID 3 (E): 0.967 0.080 -2.655 -1.727 -3.338 0.051 RESID 4 (L): 3.144 -0.208 -2.598 -2.846 -3.848 -0.064 RESID 5 (K): 1.294 0.260 -2.109 -2.718 -3.706 0.435 RESID 6 (I): -4.396 -0.424 -3.527 -3.867 -3.140 -0.699 RESID 7 (T): -2.559 0.035 -3.569 -2.328 -1.114 0.080 RESID 8 (F): -0.475 -0.400 -2.876 -1.416 -1.462 -0.078 RESID 9 (I): 0.640 -0.342 -2.653 -2.696 -4.007 0.593 RESID 10 (L): 0.020 -0.216 -1.454 -2.000 -5.187 0.137 RESID 11 (K): -0.047 -0.149 -3.546 -1.014 -3.149 -0.290 RESID 12 (D): -3.646 -0.258 -1.773 -3.353 -3.560 -0.433 RESID 13 (G): 0.227 ----- -3.030 -3.254 ----- 0.100 RESID 14 (S): 2.355 0.009 -4.520 -2.135 -3.020 0.194 RESID 15 (Q): -4.723 0.444 -2.549 -3.234 -1.819 -0.222 RESID 16 (K): -3.215 -0.251 -3.294 -3.038 -1.712 -0.117 RESID 17 (T): -0.435 0.390 -2.623 -2.912 -2.050 -0.287 RESID 18 (Y): 0.183 0.117 -0.762 -1.892 -3.011 -0.127 RESID 19 (E): ----- ----- -1.584 -3.291 -2.897 ----- RESID 20 (V): 0.167 0.184 -2.757 -3.089 -2.667 1.029 RESID 21 (C): -1.375 -0.057 -2.723 -1.938 -4.161 0.136 RESID 22 (E): 0.026 -0.591 -2.856 -2.150 -2.350 -0.152 RESID 23 (G): 2.165 ----- -3.288 -2.960 ----- -0.199 RESID 24 (E): -2.369 0.007 -1.274 -2.904 -2.073 -0.610 RESID 25 (T): -4.547 0.870 -2.439 -5.166 -1.574 0.531 RESID 26 (I): -5.995 -0.292 -2.665 -1.498 -4.993 -1.138 RESID 27 (L): -1.768 -0.334 -4.694 -2.755 -1.711 -1.325 RESID 28 (D): -0.670 -0.448 -1.249 -3.633 -3.882 -0.623 RESID 29 (I): 1.169 -0.192 -2.173 -3.153 -1.542 -0.212 RESID 30 (A): -0.505 -0.248 -2.097 -2.619 -1.184 0.022 RESID 31 (Q): -0.954 0.220 -1.343 -1.954 -3.188 0.231 RESID 32 (G): 0.875 ----- -3.731 -3.477 ----- -0.105 RESID 33 (H): -3.974 -0.136 -4.218 -3.262 -4.614 -0.868 RESID 34 (N): -1.557 0.009 -3.130 -1.823 -2.376 -0.278 RESID 35 (L): -2.428 0.039 -2.556 -4.107 -3.222 0.379 RESID 36 (D): -3.486 -0.114 -3.595 -3.555 -3.649 -0.166 RESID 37 (M): 4.740 -0.523 -3.150 -1.853 -2.733 -0.186 RESID 38 (E): 2.202 -0.070 -1.282 -3.207 0.671 0.304 RESID 39 (G): 2.044 ----- -1.923 -2.714 ----- ----- RESID 40 (A): -5.981 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -4.140 -3.720 -2.852 ----- RESID 52 (V): -3.126 -0.464 -3.309 -1.965 -1.686 1.033 RESID 53 (I): 1.484 -0.701 0.681 0.638 -5.005 0.391 RESID 54 (V): 3.816 -0.680 -2.295 1.522 -5.465 -0.123 RESID 55 (D): 1.472 -0.083 -1.504 -2.750 -1.333 0.077 RESID 56 (P): ----- -0.204 -2.420 -1.669 -2.414 ----- RESID 57 (D): -1.190 -0.032 -3.802 -3.282 -4.091 0.792 RESID 58 (Y): -2.408 -0.137 -4.670 -2.938 -0.090 0.472 RESID 59 (Y): -1.629 -0.417 ----- 0.891 -1.709 -0.778 RESID 60 (D): -3.945 -0.024 -3.458 -2.731 -3.069 0.352 RESID 61 (A): -0.609 -0.285 -1.988 -2.628 -3.731 -0.247 RESID 62 (L): -2.278 -0.400 -2.875 -1.903 -4.645 -0.602 RESID 63 (P): ----- -0.225 -2.773 -2.614 -3.671 ----- RESID 64 (E): 4.092 -0.359 -2.925 -1.888 -4.371 0.125 RESID 65 (P): ----- -0.312 -2.007 -1.648 -4.622 ----- RESID 66 (E): 3.861 0.269 -3.113 -4.804 -2.956 0.336 RESID 67 (D): -0.987 -0.353 -1.760 -1.079 -3.478 0.003 RESID 68 (D): -0.754 -0.328 -1.701 -1.226 -4.695 0.436 RESID 69 (E): 2.933 -0.065 -3.407 -2.290 -4.178 -0.548 RESID 70 (N): 0.008 -0.157 -1.669 -2.037 -3.049 -0.431 RESID 71 (D): 0.701 -0.410 -1.236 -0.846 -3.550 -0.090 RESID 72 (M): 0.091 0.023 0.199 -3.499 -0.271 -0.532 RESID 73 (L): 2.860 -0.791 -4.013 -1.890 -3.953 1.500 RESID 74 (D): -3.462 -0.038 -2.541 -2.319 -2.654 -0.308 RESID 75 (L): -1.001 -0.045 -2.136 -3.161 -2.124 -0.507 RESID 76 (A): 2.330 -0.319 -1.569 -1.571 -4.821 0.099 RESID 77 (Y): 1.135 0.151 -2.602 -3.963 -3.542 -0.380 RESID 78 (G): -0.033 ----- -2.240 -0.910 ----- 0.465 RESID 79 (L): -1.037 -0.523 -2.859 -1.106 -2.603 -0.848 RESID 80 (T): -3.071 0.414 -2.358 -3.280 1.043 1.203 RESID 81 (E): -2.286 0.002 -3.130 -3.514 -2.361 0.193 RESID 82 (T): 0.567 0.039 -1.858 -3.292 -4.789 0.124 RESID 83 (S): 1.846 0.640 -2.498 0.017 -2.245 -0.744 RESID 84 (R): -5.198 0.164 -1.942 -4.648 0.259 0.557 RESID 85 (L): 2.252 -1.476 ----- -0.689 -3.754 0.904 RESID 88 (Q): ----- 0.258 -2.149 -5.906 -0.929 ----- RESID 89 (I): -0.183 -0.131 -2.256 -2.472 -4.989 -0.205 RESID 90 (K): -0.669 -0.491 -2.035 -2.314 -2.626 0.243 RESID 91 (M): -1.152 -0.269 -1.988 -3.590 -4.951 0.042 RESID 92 (S): -0.054 -0.095 -3.468 -2.879 -2.321 -1.052 RESID 93 (K): 1.190 -0.092 -2.265 -2.230 -3.033 0.514 RESID 94 (D): -2.250 -0.169 -3.348 -2.514 -3.192 0.323 RESID 95 (I): -3.826 0.151 -4.542 -2.978 -3.438 -0.311 RESID 96 (D): -2.824 -0.286 -1.709 -1.081 -0.385 -0.949 RESID 97 (G): 6.766 ----- -3.526 -2.043 ----- 0.955 RESID 98 (I): 0.343 2.341 ----- -3.254 -4.076 -0.300 RESID 99 (R): ----- 0.152 -3.151 -4.052 -2.722 ----- RESID 100 (V): -0.723 -0.254 -3.869 -4.158 -4.228 -0.428 RESID 101 (A): 0.762 0.508 -1.213 -3.683 -2.573 0.237 RESID 102 (L): -1.014 -0.526 -2.561 0.486 -5.865 -0.090 RESID 103 (P): ----- -0.212 -2.609 -3.328 -3.056 ----- RESID 104 (Q): 1.659 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -3.875 -3.977 -1.585 ----- RESID 106 (T): -3.820 -0.030 -3.332 -3.278 -0.044 -0.302 RESID 107 (R): 0.606 -0.120 -3.435 -3.841 -3.961 0.543 RESID 108 (N): 2.698 -0.335 -0.253 -0.734 -2.183 -0.228 RESID 109 (V): -1.020 ----- -1.063 -2.023 -0.658 0.335 RESID 110 (N): -2.904 ----- -2.158 -1.851 -5.861 ----- RESID 111 (N): -1.747 ----- -3.210 -2.686 -2.689 ----- RESID 112 (N): -3.834 -0.147 -2.933 -2.214 -1.017 ----- RESID 113 (D): -1.129 0.104 -0.652 -3.789 -3.011 -0.005 RESID 114 (F): -0.871 -0.136 -1.717 -2.086 -5.487 -0.384 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 91 Average Difference: 0.554 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 95 Average Difference: 0.090 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 2.742 ppm Count: 96 Average Difference: 2.545 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 2.799 ppm Count: 99 Average Difference: 2.513 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 3.292 ppm Count: 93 Average Difference: 2.942 +/- 1.485 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 85 Average Difference: 0.025 +/- 0.531 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.183 0.057 RESID 2 (E): C 173.400 173.400 176.043 -2.643 RESID 2 (E): CA 53.600 53.600 57.285 -3.684 RESID 2 (E): CB 27.000 27.000 29.555 -2.555 RESID 3 (E): N 121.100 121.100 120.981 0.119 RESID 3 (E): HA 4.380 4.380 3.901 0.479 RESID 3 (E): C 173.000 173.000 176.230 -3.230 RESID 3 (E): CA 54.400 54.400 57.388 -2.988 RESID 3 (E): CB 27.100 27.100 28.988 -1.888 RESID 3 (E): H 8.510 8.510 8.613 -0.103 RESID 4 (L): N 122.500 122.500 123.494 -0.994 RESID 4 (L): HA 4.550 4.550 4.520 0.030 RESID 4 (L): C 173.000 173.000 176.708 -3.708 RESID 4 (L): CA 50.500 50.500 53.959 -3.459 RESID 4 (L): CB 41.700 41.700 43.653 -1.953 RESID 4 (L): H 8.470 8.470 8.266 0.204 RESID 5 (K): N 119.200 119.200 117.660 1.540 RESID 5 (K): HA 5.420 5.420 5.243 0.177 RESID 5 (K): C 172.300 172.300 174.491 -2.191 RESID 5 (K): CA 52.300 52.300 54.775 -2.475 RESID 5 (K): CB 33.000 33.000 36.823 -3.823 RESID 5 (K): H 8.580 8.580 8.017 0.563 RESID 6 (I): N 116.900 116.900 121.183 -4.283 RESID 6 (I): HA 4.110 4.110 4.698 -0.588 RESID 6 (I): C 169.800 169.800 173.136 -3.336 RESID 6 (I): CA 55.500 55.500 59.202 -3.702 RESID 6 (I): CB 38.000 38.000 41.756 -3.756 RESID 6 (I): H 8.180 8.180 8.985 -0.805 RESID 7 (T): N 122.800 122.800 124.637 -1.837 RESID 7 (T): HA 5.220 5.220 5.078 0.142 RESID 7 (T): C 169.900 169.900 173.356 -3.456 RESID 7 (T): CA 58.400 58.400 60.881 -2.481 RESID 7 (T): CB 68.700 68.700 69.903 -1.203 RESID 7 (T): H 8.580 8.580 8.571 0.009 RESID 8 (F): N 124.100 124.100 123.992 0.108 RESID 8 (F): HA 5.150 5.150 5.452 -0.302 RESID 8 (F): C 172.300 172.300 175.100 -2.800 RESID 8 (F): CA 53.600 53.600 55.366 -1.766 RESID 8 (F): CB 40.100 40.100 42.090 -1.990 RESID 8 (F): H 9.300 9.300 9.245 0.055 RESID 9 (I): N 122.600 122.600 121.798 0.802 RESID 9 (I): HA 4.580 4.580 4.663 -0.083 RESID 9 (I): C 173.600 173.600 176.387 -2.787 RESID 9 (I): CA 58.200 58.200 61.180 -2.980 RESID 9 (I): CB 34.500 34.500 38.240 -3.740 RESID 9 (I): H 9.150 9.150 8.166 0.984 RESID 10 (L): N 126.500 126.500 127.059 -0.559 RESID 10 (L): HA 4.320 4.320 4.346 -0.026 RESID 10 (L): C 176.500 176.500 178.699 -2.199 RESID 10 (L): CA 52.200 52.200 54.914 -2.714 RESID 10 (L): CB 37.500 37.500 42.510 -5.010 RESID 10 (L): H 9.040 9.040 8.976 0.064 RESID 11 (K): N 118.700 118.700 121.204 -2.504 RESID 11 (K): HA 3.960 3.960 4.150 -0.190 RESID 11 (K): C 174.100 174.100 177.551 -3.451 RESID 11 (K): CA 57.400 57.400 58.369 -0.969 RESID 11 (K): CB 28.900 28.900 31.933 -3.033 RESID 11 (K): H 8.610 8.610 8.757 -0.147 RESID 12 (D): N 114.400 114.400 116.760 -2.360 RESID 12 (D): HA 4.520 4.520 4.649 -0.129 RESID 12 (D): C 174.500 174.500 176.991 -2.491 RESID 12 (D): CA 50.400 50.400 53.410 -3.010 RESID 12 (D): CB 37.200 37.200 41.109 -3.909 RESID 12 (D): H 7.660 7.660 7.899 -0.239 RESID 13 (G): N 109.100 109.100 106.714 2.386 RESID 13 (G): C 171.600 171.600 174.215 -2.615 RESID 13 (G): CA 42.400 42.400 45.759 -3.359 RESID 13 (G): H 8.130 8.130 7.994 0.136 RESID 14 (S): N 117.900 117.900 115.800 2.100 RESID 14 (S): HA 4.280 4.280 4.500 -0.220 RESID 14 (S): C 169.000 169.000 173.625 -4.625 RESID 14 (S): CA 56.500 56.500 57.945 -1.445 RESID 14 (S): CB 61.000 61.000 64.213 -3.213 RESID 14 (S): H 8.110 8.110 7.875 0.235 RESID 15 (Q): N 116.200 116.200 120.501 -4.301 RESID 15 (Q): HA 5.660 5.660 5.107 0.553 RESID 15 (Q): C 173.500 173.500 175.829 -2.329 RESID 15 (Q): CA 51.700 51.700 54.969 -3.269 RESID 15 (Q): CB 29.000 29.000 31.129 -2.129 RESID 15 (Q): H 8.310 8.310 8.535 -0.225 RESID 16 (K): N 122.700 122.700 125.872 -3.172 RESID 16 (K): HA 4.330 4.330 4.612 -0.282 RESID 16 (K): C 171.300 171.300 174.484 -3.184 RESID 16 (K): CA 51.900 51.900 55.113 -3.213 RESID 16 (K): CB 34.000 34.000 35.355 -1.355 RESID 16 (K): H 8.780 8.780 8.777 0.003 RESID 17 (T): N 120.100 120.100 119.675 0.425 RESID 17 (T): HA 5.220 5.220 4.916 0.304 RESID 17 (T): C 170.500 170.500 173.618 -3.118 RESID 17 (T): CA 58.700 58.700 60.839 -2.139 RESID 17 (T): CB 67.900 67.900 69.666 -1.766 RESID 17 (T): H 8.170 8.170 8.514 -0.344 RESID 18 (Y): N 125.400 125.400 127.627 -2.227 RESID 18 (Y): HA 4.840 4.840 4.794 0.046 RESID 18 (Y): C 173.600 173.600 174.460 -0.860 RESID 18 (Y): CA 53.300 53.300 54.911 -1.611 RESID 18 (Y): CB 39.100 39.100 41.639 -2.539 RESID 18 (Y): H 9.010 9.010 9.240 -0.230 RESID 19 (E): C 174.200 174.200 175.790 -1.590 RESID 19 (E): CA 52.900 52.900 55.874 -2.974 RESID 19 (E): CB 27.300 27.300 30.895 -3.595 RESID 20 (V): N 118.900 118.900 118.686 0.214 RESID 20 (V): HA 4.840 4.840 4.776 0.064 RESID 20 (V): C 171.200 171.200 174.145 -2.945 RESID 20 (V): CA 56.600 56.600 59.592 -2.991 RESID 20 (V): CB 32.700 32.700 34.833 -2.133 RESID 20 (V): H 9.170 9.170 8.671 0.499 RESID 21 (C): N 117.300 117.300 120.750 -3.450 RESID 21 (C): HA 4.760 4.760 4.719 0.041 RESID 21 (C): C 171.400 171.400 174.691 -3.291 RESID 21 (C): CA 54.900 54.900 56.836 -1.936 RESID 21 (C): CB 27.200 27.200 30.031 -2.831 RESID 21 (C): H 8.690 8.690 8.571 0.119 RESID 22 (E): N 120.700 120.700 123.381 -2.681 RESID 22 (E): HA 3.410 3.410 3.922 -0.512 RESID 22 (E): C 174.300 174.300 177.215 -2.915 RESID 22 (E): CA 55.100 55.100 58.360 -3.260 RESID 22 (E): CB 26.800 26.800 29.830 -3.030 RESID 22 (E): H 8.530 8.530 8.782 -0.252 RESID 23 (G): N 112.300 112.300 115.345 -3.045 RESID 23 (G): C 171.000 171.000 174.445 -3.445 RESID 23 (G): CA 42.400 42.400 44.859 -2.459 RESID 23 (G): H 8.750 8.750 8.941 -0.191 RESID 24 (E): N 119.200 119.200 121.689 -2.489 RESID 24 (E): HA 4.330 4.330 4.445 -0.115 RESID 24 (E): C 174.400 174.400 175.904 -1.504 RESID 24 (E): CA 54.100 54.100 56.324 -2.224 RESID 24 (E): CB 28.100 28.100 30.726 -2.626 RESID 24 (E): H 7.130 7.130 7.595 -0.465 RESID 25 (T): N 113.600 113.600 115.962 -2.362 RESID 25 (T): HA 5.510 5.510 4.846 0.664 RESID 25 (T): C 173.100 173.100 175.478 -2.378 RESID 25 (T): CA 57.000 57.000 61.256 -4.256 RESID 25 (T): CB 68.700 68.700 70.803 -2.103 RESID 25 (T): H 9.100 9.100 8.419 0.681 RESID 26 (I): N 120.200 120.200 124.822 -4.622 RESID 26 (I): HA 3.630 3.630 3.874 -0.244 RESID 26 (I): C 174.700 174.700 177.614 -2.914 RESID 26 (I): CA 63.700 63.700 65.809 -2.109 RESID 26 (I): CB 33.000 33.000 37.963 -4.963 RESID 26 (I): H 7.860 7.860 8.798 -0.938 RESID 27 (L): N 117.600 117.600 119.897 -2.297 RESID 27 (L): HA 3.750 3.750 4.116 -0.366 RESID 27 (L): C 174.000 174.000 178.052 -4.052 RESID 27 (L): CA 54.900 54.900 58.004 -3.104 RESID 27 (L): CB 39.300 39.300 41.827 -2.527 RESID 27 (L): H 6.580 6.580 7.898 -1.318 RESID 28 (D): N 120.000 120.000 119.642 0.358 RESID 28 (D): HA 4.250 4.250 4.390 -0.140 RESID 28 (D): C 177.900 177.900 178.496 -0.596 RESID 28 (D): CA 55.000 55.000 58.750 -3.750 RESID 28 (D): CB 36.900 36.900 40.458 -3.558 RESID 28 (D): H 7.900 7.900 8.275 -0.375 RESID 29 (I): N 122.200 122.200 120.581 1.619 RESID 29 (I): HA 3.740 3.740 3.911 -0.171 RESID 29 (I): C 175.700 175.700 177.676 -1.976 RESID 29 (I): CA 62.100 62.100 64.881 -2.781 RESID 29 (I): CB 36.500 36.500 37.954 -1.454 RESID 29 (I): H 8.380 8.380 8.219 0.161 RESID 30 (A): N 122.600 122.600 123.431 -0.831 RESID 30 (A): HA 3.340 3.340 3.684 -0.344 RESID 30 (A): C 177.400 177.400 179.702 -2.302 RESID 30 (A): CA 52.800 52.800 55.480 -2.680 RESID 30 (A): CB 16.800 16.800 18.018 -1.218 RESID 30 (A): H 8.320 8.320 8.082 0.238 RESID 31 (Q): N 115.900 115.900 116.988 -1.088 RESID 31 (Q): HA 4.160 4.160 4.219 -0.059 RESID 31 (Q): C 178.100 178.100 179.573 -1.473 RESID 31 (Q): CA 56.700 56.700 58.133 -1.433 RESID 31 (Q): CB 25.200 25.200 28.761 -3.561 RESID 31 (Q): H 8.630 8.630 8.396 0.234 RESID 32 (G): N 108.500 108.500 108.277 0.223 RESID 32 (G): C 171.700 171.700 175.486 -3.786 RESID 32 (G): CA 43.200 43.200 46.767 -3.567 RESID 32 (G): H 8.230 8.230 8.226 0.004 RESID 33 (H): N 115.400 115.400 118.693 -3.293 RESID 33 (H): HA 4.430 4.430 4.612 -0.182 RESID 33 (H): C 170.100 170.100 174.369 -4.269 RESID 33 (H): CA 53.400 53.400 56.206 -2.806 RESID 33 (H): CB 25.500 25.500 30.542 -5.042 RESID 33 (H): H 7.030 7.030 7.883 -0.853 RESID 34 (N): N 114.000 114.000 117.864 -3.864 RESID 34 (N): HA 4.330 4.330 4.379 -0.049 RESID 34 (N): C 172.000 172.000 175.301 -3.301 RESID 34 (N): CA 52.100 52.100 54.335 -2.235 RESID 34 (N): CB 34.000 34.000 36.543 -2.543 RESID 34 (N): H 7.680 7.680 7.850 -0.170 RESID 35 (L): N 115.700 115.700 119.290 -3.590 RESID 35 (L): HA 4.250 4.250 4.184 0.066 RESID 35 (L): C 174.900 174.900 177.099 -2.199 RESID 35 (L): CA 51.300 51.300 55.618 -4.318 RESID 35 (L): CB 39.200 39.200 42.493 -3.293 RESID 35 (L): H 7.970 7.970 7.603 0.367 RESID 36 (D): N 120.200 120.200 122.151 -1.951 RESID 36 (D): HA 4.430 4.430 4.588 -0.158 RESID 36 (D): C 171.100 171.100 174.850 -3.750 RESID 36 (D): CA 51.000 51.000 55.113 -4.113 RESID 36 (D): CB 36.200 36.200 40.249 -4.049 RESID 36 (D): H 8.580 8.580 8.708 -0.128 RESID 37 (M): N 123.000 123.000 118.359 4.641 RESID 37 (M): HA 4.280 4.280 4.828 -0.548 RESID 37 (M): C 171.200 171.200 173.969 -2.769 RESID 37 (M): CA 52.800 52.800 55.226 -2.426 RESID 37 (M): CB 33.000 33.000 36.018 -3.018 RESID 37 (M): H 7.690 7.690 7.710 -0.020 RESID 38 (E): N 126.800 126.800 123.931 2.869 RESID 38 (E): HA 4.290 4.290 4.620 -0.330 RESID 38 (E): C 174.300 174.300 175.499 -1.199 RESID 38 (E): CA 53.200 53.200 56.039 -2.839 RESID 38 (E): CB 29.400 29.400 30.035 -0.635 RESID 38 (E): H 8.940 8.940 8.749 0.191 RESID 39 (G): N 112.500 112.500 110.792 1.708 RESID 39 (G): C 171.100 171.100 173.335 -2.235 RESID 39 (G): CA 42.400 42.400 45.082 -2.682 RESID 40 (A): N 120.600 120.600 122.765 -2.165 RESID 51 (H): C 170.700 170.700 174.092 -3.392 RESID 51 (H): CA 52.800 52.800 55.457 -2.657 RESID 51 (H): CB 27.700 27.700 29.187 -1.487 RESID 52 (V): N 119.100 119.100 121.385 -2.285 RESID 52 (V): HA 4.610 4.610 5.312 -0.702 RESID 52 (V): C 170.100 170.100 173.753 -3.653 RESID 52 (V): CA 56.700 56.700 59.184 -2.485 RESID 52 (V): CB 33.800 33.800 35.868 -2.068 RESID 52 (V): H 9.400 9.400 8.124 1.276 RESID 53 (I): N 121.900 121.900 120.848 1.052 RESID 53 (I): HA 4.010 4.010 4.958 -0.948 RESID 53 (I): C 174.400 174.400 173.354 1.046 RESID 53 (I): CA 58.700 58.700 58.644 0.056 RESID 53 (I): CB 36.300 36.300 42.410 -6.110 RESID 53 (I): H 8.690 8.690 8.360 0.330 RESID 54 (V): N 129.700 129.700 126.092 3.608 RESID 54 (V): HA 3.870 3.870 4.855 -0.985 RESID 54 (V): C 172.500 172.500 174.921 -2.421 RESID 54 (V): CA 60.900 60.900 59.582 1.318 RESID 54 (V): CB 29.600 29.600 34.853 -5.253 RESID 54 (V): H 8.320 8.320 8.878 -0.558 RESID 55 (D): N 129.000 129.000 127.332 1.668 RESID 55 (D): HA 4.590 4.590 4.708 -0.118 RESID 55 (D): C 173.700 173.700 175.324 -1.624 RESID 55 (D): CA 50.700 50.700 53.519 -2.819 RESID 55 (D): CB 40.500 40.500 42.032 -1.532 RESID 55 (D): H 8.150 8.150 8.177 -0.027 RESID 56 (P): HA 4.170 4.170 4.339 -0.169 RESID 56 (P): C 174.900 174.900 177.531 -2.631 RESID 56 (P): CA 63.000 63.000 64.890 -1.890 RESID 56 (P): CB 29.400 29.400 31.811 -2.411 RESID 57 (D): N 117.200 117.200 117.401 -0.201 RESID 57 (D): HA 4.370 4.370 4.448 -0.078 RESID 57 (D): C 174.100 174.100 177.186 -3.086 RESID 57 (D): CA 53.700 53.700 56.859 -3.159 RESID 57 (D): CB 36.800 36.800 40.872 -4.072 RESID 57 (D): H 9.110 9.110 8.370 0.740 RESID 58 (Y): N 115.700 115.700 118.641 -2.941 RESID 58 (Y): HA 4.360 4.360 4.394 -0.034 RESID 58 (Y): C 173.200 173.200 177.856 -4.656 RESID 58 (Y): CA 56.700 56.700 60.335 -3.635 RESID 58 (Y): CB 38.900 38.900 39.212 -0.311 RESID 58 (Y): H 8.200 8.200 7.703 0.497 RESID 59 (Y): N 119.800 119.800 121.490 -1.690 RESID 59 (Y): HA 3.780 3.780 4.133 -0.353 RESID 59 (Y): CA 60.100 60.100 60.446 -0.346 RESID 59 (Y): CB 36.400 36.400 38.128 -1.728 RESID 59 (Y): H 7.420 7.420 8.476 -1.056 RESID 60 (D): N 115.300 115.300 119.124 -3.824 RESID 60 (D): HA 4.360 4.360 4.469 -0.109 RESID 60 (D): C 173.100 173.100 176.539 -3.439 RESID 60 (D): CA 53.400 53.400 55.795 -2.395 RESID 60 (D): CB 37.500 37.500 40.480 -2.980 RESID 60 (D): H 8.450 8.450 8.514 -0.064 RESID 61 (A): N 120.100 120.100 120.399 -0.299 RESID 61 (A): HA 4.180 4.180 4.486 -0.306 RESID 61 (A): C 175.000 175.000 177.204 -2.204 RESID 61 (A): CA 49.300 49.300 51.859 -2.559 RESID 61 (A): CB 16.200 16.200 20.231 -4.031 RESID 61 (A): H 7.310 7.310 7.439 -0.129 RESID 62 (L): N 118.000 118.000 120.664 -2.664 RESID 62 (L): HA 4.290 4.290 4.618 -0.328 RESID 62 (L): C 171.800 171.800 174.616 -2.816 RESID 62 (L): CA 50.100 50.100 51.734 -1.635 RESID 62 (L): CB 38.700 38.700 42.338 -3.638 RESID 62 (L): H 6.780 6.780 7.383 -0.603 RESID 63 (P): HA 4.320 4.320 4.459 -0.139 RESID 63 (P): C 173.500 173.500 176.318 -2.818 RESID 63 (P): CA 59.700 59.700 62.253 -2.553 RESID 63 (P): CB 28.500 28.500 32.176 -3.676 RESID 64 (E): N 124.200 124.200 122.065 2.135 RESID 64 (E): HA 4.180 4.180 4.443 -0.263 RESID 64 (E): C 172.300 172.300 175.147 -2.847 RESID 64 (E): CA 52.500 52.500 55.445 -2.945 RESID 64 (E): CB 25.800 25.800 29.822 -4.022 RESID 64 (E): H 8.550 8.550 8.430 0.120 RESID 65 (P): HA 4.200 4.200 4.467 -0.267 RESID 65 (P): C 174.600 174.600 176.226 -1.626 RESID 65 (P): CA 60.600 60.600 62.603 -2.003 RESID 65 (P): CB 28.500 28.500 32.790 -4.290 RESID 66 (E): N 123.000 123.000 120.261 2.739 RESID 66 (E): HA 4.330 4.330 4.168 0.162 RESID 66 (E): C 174.200 174.200 177.249 -3.049 RESID 66 (E): CA 52.500 52.500 56.212 -3.712 RESID 66 (E): CB 27.300 27.300 30.550 -3.250 RESID 66 (E): H 8.950 8.950 8.712 0.238 RESID 67 (D): N 120.500 120.500 119.911 0.589 RESID 67 (D): HA 4.240 4.240 4.545 -0.305 RESID 67 (D): C 174.900 174.900 177.601 -2.701 RESID 67 (D): CA 55.400 55.400 57.043 -1.643 RESID 67 (D): CB 37.500 37.500 40.574 -3.074 RESID 67 (D): H 8.710 8.710 8.797 -0.087 RESID 68 (D): N 116.700 116.700 116.643 0.057 RESID 68 (D): HA 4.240 4.240 4.550 -0.310 RESID 68 (D): C 175.500 175.500 177.104 -1.604 RESID 68 (D): CA 54.300 54.300 55.586 -1.286 RESID 68 (D): CB 36.500 36.500 40.816 -4.316 RESID 68 (D): H 8.430 8.430 8.430 0.000 RESID 69 (E): N 122.700 122.700 119.732 2.968 RESID 69 (E): HA 4.150 4.150 4.143 0.007 RESID 69 (E): C 175.200 175.200 178.508 -3.308 RESID 69 (E): CA 56.200 56.200 59.198 -2.998 RESID 69 (E): CB 26.000 26.000 30.557 -4.557 RESID 69 (E): H 7.390 7.390 8.042 -0.652 RESID 70 (N): N 118.600 118.600 117.561 1.039 RESID 70 (N): HA 4.360 4.360 4.445 -0.085 RESID 70 (N): C 175.200 175.200 176.366 -1.166 RESID 70 (N): CA 53.700 53.700 55.902 -2.202 RESID 70 (N): CB 34.800 34.800 37.795 -2.995 RESID 70 (N): H 8.010 8.010 8.747 -0.737 RESID 71 (D): N 119.300 119.300 119.512 -0.212 RESID 71 (D): HA 4.250 4.250 4.651 -0.401 RESID 71 (D): C 176.000 176.000 177.483 -1.483 RESID 71 (D): CA 54.600 54.600 55.635 -1.034 RESID 71 (D): CB 37.200 37.200 40.905 -3.705 RESID 71 (D): H 8.250 8.250 7.794 0.456 RESID 72 (M): N 117.400 117.400 117.386 0.014 RESID 72 (M): HA 4.370 4.370 4.197 0.173 RESID 72 (M): C 177.800 177.800 177.759 0.041 RESID 72 (M): CA 53.700 53.700 56.900 -3.200 RESID 72 (M): CB 32.400 32.400 32.384 0.016 RESID 72 (M): H 7.240 7.240 8.108 -0.868 RESID 73 (L): N 122.600 122.600 119.449 3.151 RESID 73 (L): HA 3.760 3.760 4.275 -0.515 RESID 73 (L): C 175.700 175.700 179.328 -3.628 RESID 73 (L): CA 54.900 54.900 56.658 -1.758 RESID 73 (L): CB 38.100 38.100 41.671 -3.571 RESID 73 (L): H 8.680 8.680 7.276 1.404 RESID 74 (D): N 115.500 115.500 118.720 -3.220 RESID 74 (D): HA 4.340 4.340 4.296 0.044 RESID 74 (D): C 174.700 174.700 177.361 -2.661 RESID 74 (D): CA 54.300 54.300 57.169 -2.869 RESID 74 (D): CB 38.200 38.200 40.896 -2.696 RESID 74 (D): H 7.490 7.490 7.639 -0.149 RESID 75 (L): N 116.300 116.300 116.524 -0.224 RESID 75 (L): HA 4.300 4.300 4.225 0.075 RESID 75 (L): C 174.500 174.500 175.919 -1.419 RESID 75 (L): CA 51.300 51.300 55.010 -3.710 RESID 75 (L): CB 39.600 39.600 41.541 -1.941 RESID 75 (L): H 6.980 6.980 7.678 -0.698 RESID 76 (A): N 123.900 123.900 119.391 4.509 RESID 76 (A): HA 4.100 4.100 4.596 -0.496 RESID 76 (A): C 174.500 174.500 176.193 -1.693 RESID 76 (A): CA 49.500 49.500 50.524 -1.024 RESID 76 (A): CB 15.400 15.400 21.057 -5.657 RESID 76 (A): H 7.690 7.690 7.556 0.134 RESID 77 (Y): N 122.100 122.100 124.892 -2.792 RESID 77 (Y): HA 4.430 4.430 4.330 0.100 RESID 77 (Y): C 174.400 174.400 176.778 -2.378 RESID 77 (Y): CA 54.900 54.900 59.648 -4.748 RESID 77 (Y): CB 35.700 35.700 39.075 -3.375 RESID 77 (Y): H 8.040 8.040 8.653 -0.613 RESID 78 (G): N 114.000 114.000 114.265 -0.265 RESID 78 (G): C 171.700 171.700 173.639 -1.939 RESID 78 (G): CA 43.800 43.800 44.630 -0.830 RESID 78 (G): H 8.460 8.460 8.105 0.355 RESID 79 (L): N 119.000 119.000 119.293 -0.293 RESID 79 (L): HA 3.790 3.790 4.353 -0.563 RESID 79 (L): C 173.900 173.900 176.717 -2.817 RESID 79 (L): CA 54.000 54.000 55.362 -1.362 RESID 79 (L): CB 39.900 39.900 42.583 -2.683 RESID 79 (L): H 7.110 7.110 7.858 -0.748 RESID 80 (T): N 118.200 118.200 118.052 0.148 RESID 80 (T): HA 4.860 4.860 4.541 0.319 RESID 80 (T): C 173.300 173.300 175.301 -2.001 RESID 80 (T): CA 57.600 57.600 60.903 -3.303 RESID 80 (T): CB 71.000 71.000 70.409 0.591 RESID 80 (T): H 9.220 9.220 8.482 0.738 RESID 81 (E): N 118.000 118.000 120.022 -2.022 RESID 81 (E): HA 4.110 4.110 4.148 -0.038 RESID 81 (E): C 173.900 173.900 175.807 -1.907 RESID 81 (E): CA 55.400 55.400 58.236 -2.836 RESID 81 (E): CB 26.700 26.700 29.470 -2.770 RESID 81 (E): H 9.040 9.040 8.770 0.270 RESID 82 (T): N 106.500 106.500 106.985 -0.485 RESID 82 (T): HA 3.950 3.950 2.896 1.054 RESID 82 (T): C 171.700 171.700 173.598 -1.898 RESID 82 (T): CA 56.800 56.800 59.444 -2.644 RESID 82 (T): CB 63.800 63.800 67.707 -3.907 RESID 82 (T): H 7.670 7.670 7.438 0.232 RESID 83 (S): N 121.400 121.400 119.693 1.707 RESID 83 (S): HA 5.080 5.080 4.309 0.771 RESID 83 (S): C 170.900 170.900 173.644 -2.744 RESID 83 (S): CA 59.000 59.000 60.069 -1.069 RESID 83 (S): CB 61.700 61.700 63.390 -1.690 RESID 83 (S): H 6.940 6.940 7.699 -0.759 RESID 84 (R): N 119.000 119.000 126.610 -7.610 RESID 84 (R): HA 4.870 4.870 4.655 0.215 RESID 84 (R): C 172.400 172.400 173.544 -1.144 RESID 84 (R): CA 49.300 49.300 56.080 -6.780 RESID 84 (R): CB 32.400 32.400 33.188 -0.788 RESID 84 (R): H 9.300 9.300 8.304 0.996 RESID 85 (L): N 120.600 120.600 121.267 -0.667 RESID 85 (L): HA 3.780 3.780 4.578 -0.798 RESID 85 (L): CA 53.700 53.700 53.787 -0.087 RESID 85 (L): CB 40.000 40.000 46.671 -6.671 RESID 85 (L): H 9.430 9.430 8.303 1.127 RESID 88 (Q): HA 4.430 4.430 4.515 -0.085 RESID 88 (Q): C 172.500 172.500 174.437 -1.937 RESID 88 (Q): CA 51.000 51.000 55.244 -4.244 RESID 88 (Q): CB 27.000 27.000 29.811 -2.812 RESID 89 (I): N 118.700 118.700 121.209 -2.509 RESID 89 (I): HA 4.200 4.200 4.364 -0.164 RESID 89 (I): C 171.000 171.000 173.160 -2.160 RESID 89 (I): CA 57.000 57.000 59.784 -2.784 RESID 89 (I): CB 36.300 36.300 41.549 -5.249 RESID 89 (I): H 6.960 6.960 7.734 -0.774 RESID 90 (K): N 124.100 124.100 124.835 -0.735 RESID 90 (K): HA 4.450 4.450 5.055 -0.605 RESID 90 (K): C 173.500 173.500 175.611 -2.111 RESID 90 (K): CA 51.500 51.500 53.587 -2.087 RESID 90 (K): CB 31.900 31.900 34.525 -2.625 RESID 90 (K): H 8.320 8.320 8.079 0.241 RESID 91 (M): N 118.300 118.300 119.891 -1.591 RESID 91 (M): HA 4.330 4.330 4.641 -0.311 RESID 91 (M): C 174.300 174.300 175.951 -1.651 RESID 91 (M): CA 51.800 51.800 55.009 -3.209 RESID 91 (M): CB 27.200 27.200 31.372 -4.172 RESID 91 (M): H 8.620 8.620 8.579 0.041 RESID 92 (S): N 116.600 116.600 117.784 -1.184 RESID 92 (S): HA 4.610 4.610 4.691 -0.081 RESID 92 (S): C 171.300 171.300 175.119 -3.819 RESID 92 (S): CA 54.000 54.000 56.527 -2.527 RESID 92 (S): CB 63.700 63.700 65.818 -2.118 RESID 92 (S): H 6.980 6.980 8.282 -1.302 RESID 93 (K): N 121.700 121.700 121.462 0.238 RESID 93 (K): HA 3.970 3.970 4.079 -0.109 RESID 93 (K): C 175.200 175.200 178.017 -2.817 RESID 93 (K): CA 56.700 56.700 58.943 -2.243 RESID 93 (K): CB 29.100 29.100 32.029 -2.929 RESID 93 (K): H 9.270 9.270 8.925 0.345 RESID 94 (D): N 116.600 116.600 119.194 -2.594 RESID 94 (D): HA 4.360 4.360 4.491 -0.131 RESID 94 (D): C 174.300 174.300 177.585 -3.285 RESID 94 (D): CA 53.700 53.700 56.563 -2.863 RESID 94 (D): CB 37.900 37.900 41.093 -3.193 RESID 94 (D): H 8.040 8.040 7.689 0.351 RESID 95 (I): N 108.900 108.900 112.203 -3.303 RESID 95 (I): HA 4.660 4.660 4.545 0.115 RESID 95 (I): C 170.600 170.600 174.747 -4.147 RESID 95 (I): CA 57.300 57.300 60.112 -2.812 RESID 95 (I): CB 35.200 35.200 39.120 -3.920 RESID 95 (I): H 7.280 7.280 7.582 -0.302 RESID 96 (D): N 119.700 119.700 122.702 -3.002 RESID 96 (D): HA 4.180 4.180 4.409 -0.229 RESID 96 (D): C 174.900 174.900 176.728 -1.828 RESID 96 (D): CA 53.700 53.700 55.347 -1.647 RESID 96 (D): CB 39.000 39.000 39.874 -0.874 RESID 96 (D): H 6.960 6.960 7.810 -0.850 RESID 97 (G): N 118.500 118.500 113.101 5.399 RESID 97 (G): C 170.500 170.500 173.638 -3.138 RESID 97 (G): CA 42.300 42.300 44.408 -2.108 RESID 97 (G): H 9.260 9.260 8.335 0.925 RESID 98 (I): N 121.300 121.300 121.589 -0.289 RESID 98 (I): HA 4.600 4.600 2.303 2.297 RESID 98 (I): CA 58.600 58.600 61.864 -3.264 RESID 98 (I): CB 34.700 34.700 38.526 -3.825 RESID 98 (I): H 7.660 7.660 8.173 -0.513 RESID 99 (R): HA 5.350 5.350 5.156 0.194 RESID 99 (R): C 172.200 172.200 175.191 -2.991 RESID 99 (R): CA 50.100 50.100 54.502 -4.402 RESID 99 (R): CB 30.500 30.500 33.178 -2.678 RESID 100 (V): N 115.100 115.100 117.109 -2.009 RESID 100 (V): HA 4.820 4.820 5.142 -0.322 RESID 100 (V): C 169.600 169.600 173.453 -3.853 RESID 100 (V): CA 55.200 55.200 58.972 -3.772 RESID 100 (V): CB 32.100 32.100 35.802 -3.702 RESID 100 (V): H 8.440 8.440 8.885 -0.445 RESID 101 (A): N 123.500 123.500 123.835 -0.335 RESID 101 (A): HA 5.310 5.310 4.694 0.616 RESID 101 (A): C 174.400 174.400 175.240 -0.840 RESID 101 (A): CA 47.000 47.000 50.446 -3.446 RESID 101 (A): CB 18.800 18.800 21.348 -2.548 RESID 101 (A): H 9.070 9.070 8.932 0.138 RESID 102 (L): N 120.600 120.600 125.218 -4.618 RESID 102 (L): HA 4.570 4.570 5.115 -0.545 RESID 102 (L): C 171.900 171.900 174.557 -2.657 RESID 102 (L): CA 53.000 53.000 51.648 1.352 RESID 102 (L): CB 37.900 37.900 44.196 -6.296 RESID 102 (L): H 8.230 8.230 7.921 0.309 RESID 103 (P): HA 4.290 4.290 4.467 -0.177 RESID 103 (P): C 173.400 173.400 175.781 -2.381 RESID 103 (P): CA 59.600 59.600 62.034 -2.434 RESID 103 (P): CB 29.200 29.200 32.657 -3.457 RESID 104 (Q): N 122.000 122.000 118.898 3.102 RESID 105 (M): C 172.800 172.800 175.447 -2.647 RESID 105 (M): CA 52.200 52.200 56.726 -4.526 RESID 105 (M): CB 31.300 31.300 32.378 -1.078 RESID 106 (T): N 114.500 114.500 117.299 -2.799 RESID 106 (T): HA 4.370 4.370 4.526 -0.156 RESID 106 (T): C 170.700 170.700 174.563 -3.863 RESID 106 (T): CA 58.500 58.500 61.920 -3.420 RESID 106 (T): CB 67.900 67.900 69.705 -1.805 RESID 106 (T): H 8.220 8.220 8.341 -0.121 RESID 107 (R): N 122.800 122.800 120.979 1.821 RESID 107 (R): HA 4.240 4.240 4.525 -0.285 RESID 107 (R): C 172.400 172.400 173.641 -1.241 RESID 107 (R): CA 53.000 53.000 56.640 -3.640 RESID 107 (R): CB 27.100 27.100 33.737 -6.637 RESID 107 (R): H 8.220 8.220 7.899 0.321 RESID 108 (N): N 121.900 121.900 121.965 -0.065 RESID 108 (N): HA 4.420 4.420 4.960 -0.540 RESID 108 (N): C 174.200 174.200 173.321 0.879 RESID 108 (N): CA 51.800 51.800 52.834 -1.034 RESID 108 (N): CB 36.400 36.400 38.133 -1.733 RESID 108 (N): H 8.320 8.320 8.816 -0.496 RESID 109 (V): N 121.200 121.200 122.078 -0.878 RESID 109 (V): C 173.000 173.000 175.295 -2.295 RESID 109 (V): CA 60.400 60.400 61.695 -1.295 RESID 109 (V): CB 30.400 30.400 34.078 -3.678 RESID 109 (V): H 8.450 8.450 7.663 0.787 RESID 110 (N): N 121.200 121.200 122.843 -1.643 RESID 110 (N): C 172.100 172.100 174.690 -2.590 RESID 110 (N): CA 50.400 50.400 54.303 -3.903 RESID 110 (N): CB 36.200 36.200 38.844 -2.644 RESID 111 (N): N 119.500 119.500 113.650 5.850 RESID 111 (N): C 172.200 172.200 174.065 -1.865 RESID 111 (N): CA 50.700 50.700 54.586 -3.886 RESID 111 (N): CB 36.200 36.200 37.847 -1.647 RESID 112 (N): N 118.800 118.800 116.813 1.987 RESID 112 (N): HA 4.580 4.580 4.841 -0.261 RESID 112 (N): C 172.000 172.000 174.023 -2.023 RESID 112 (N): CA 50.600 50.600 52.073 -1.473 RESID 112 (N): CB 36.300 36.300 40.757 -4.457 RESID 113 (D): N 120.000 120.000 120.378 -0.378 RESID 113 (D): HA 4.440 4.440 4.905 -0.465 RESID 113 (D): C 173.000 173.000 175.311 -2.311 RESID 113 (D): CA 51.600 51.600 52.858 -1.258 RESID 113 (D): CB 38.100 38.100 43.682 -5.582 RESID 113 (D): H 8.060 8.060 8.448 -0.388 RESID 114 (F): N 120.000 120.000 116.803 3.197 RESID 114 (F): HA 4.610 4.610 4.937 -0.327 RESID 114 (F): C 172.300 172.300 175.861 -3.561 RESID 114 (F): CA 54.900 54.900 57.085 -2.185 RESID 114 (F): CB 36.500 36.500 39.876 -3.376 RESID 114 (F): H 8.000 8.000 8.037 -0.037 N HA C CA CB H RESID 3 (E): 0.119 0.479 -3.230 -2.988 -1.888 -0.103 RESID 4 (L): -0.994 0.030 -3.708 -3.459 -1.953 0.204 RESID 5 (K): 1.540 0.177 -2.191 -2.475 -3.823 0.563 RESID 6 (I): -4.283 -0.588 -3.336 -3.702 -3.756 -0.805 RESID 7 (T): -1.837 0.142 -3.456 -2.481 -1.203 0.009 RESID 8 (F): 0.108 -0.302 -2.800 -1.766 -1.990 0.055 RESID 9 (I): 0.802 -0.083 -2.787 -2.980 -3.740 0.984 RESID 10 (L): -0.559 -0.026 -2.199 -2.714 -5.010 0.064 RESID 11 (K): -2.504 -0.190 -3.451 -0.969 -3.033 -0.147 RESID 12 (D): -2.360 -0.129 -2.491 -3.010 -3.909 -0.239 RESID 13 (G): 2.386 ----- -2.615 -3.359 ----- 0.136 RESID 14 (S): 2.100 -0.220 -4.625 -1.445 -3.213 0.235 RESID 15 (Q): -4.301 0.553 -2.329 -3.269 -2.129 -0.225 RESID 16 (K): -3.172 -0.282 -3.184 -3.213 -1.355 0.003 RESID 17 (T): 0.425 0.304 -3.118 -2.139 -1.766 -0.344 RESID 18 (Y): -2.227 0.046 -0.860 -1.611 -2.539 -0.230 RESID 19 (E): ----- ----- -1.590 -2.974 -3.595 ----- RESID 20 (V): 0.214 0.064 -2.945 -2.991 -2.133 0.499 RESID 21 (C): -3.450 0.041 -3.291 -1.936 -2.831 0.119 RESID 22 (E): -2.681 -0.512 -2.915 -3.260 -3.030 -0.252 RESID 23 (G): -3.045 ----- -3.445 -2.459 ----- -0.191 RESID 24 (E): -2.489 -0.115 -1.504 -2.224 -2.626 -0.465 RESID 25 (T): -2.362 0.664 -2.378 -4.256 -2.103 0.681 RESID 26 (I): -4.622 -0.244 -2.914 -2.109 -4.963 -0.938 RESID 27 (L): -2.297 -0.366 -4.052 -3.104 -2.527 -1.318 RESID 28 (D): 0.358 -0.140 -0.596 -3.750 -3.558 -0.375 RESID 29 (I): 1.619 -0.171 -1.976 -2.781 -1.454 0.161 RESID 30 (A): -0.831 -0.344 -2.302 -2.680 -1.218 0.238 RESID 31 (Q): -1.088 -0.059 -1.473 -1.433 -3.561 0.234 RESID 32 (G): 0.223 ----- -3.786 -3.567 ----- 0.004 RESID 33 (H): -3.293 -0.182 -4.269 -2.806 -5.042 -0.853 RESID 34 (N): -3.864 -0.049 -3.301 -2.235 -2.543 -0.170 RESID 35 (L): -3.590 0.066 -2.199 -4.318 -3.293 0.367 RESID 36 (D): -1.951 -0.158 -3.750 -4.113 -4.049 -0.128 RESID 37 (M): 4.641 -0.548 -2.769 -2.426 -3.018 -0.020 RESID 38 (E): 2.869 -0.330 -1.199 -2.839 -0.635 0.191 RESID 39 (G): 1.708 ----- -2.235 -2.682 ----- ----- RESID 40 (A): -2.165 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -3.392 -2.657 -1.487 ----- RESID 52 (V): -2.285 -0.702 -3.653 -2.485 -2.068 1.276 RESID 53 (I): 1.052 -0.948 1.046 0.056 -6.110 0.330 RESID 54 (V): 3.608 -0.985 -2.421 1.318 -5.253 -0.558 RESID 55 (D): 1.668 -0.118 -1.624 -2.819 -1.532 -0.027 RESID 56 (P): ----- -0.169 -2.631 -1.890 -2.411 ----- RESID 57 (D): -0.201 -0.078 -3.086 -3.159 -4.072 0.740 RESID 58 (Y): -2.941 -0.034 -4.656 -3.635 -0.311 0.497 RESID 59 (Y): -1.690 -0.353 ----- -0.346 -1.728 -1.056 RESID 60 (D): -3.824 -0.109 -3.439 -2.395 -2.980 -0.064 RESID 61 (A): -0.299 -0.306 -2.204 -2.559 -4.031 -0.129 RESID 62 (L): -2.664 -0.328 -2.816 -1.635 -3.638 -0.603 RESID 63 (P): ----- -0.139 -2.818 -2.553 -3.676 ----- RESID 64 (E): 2.135 -0.263 -2.847 -2.945 -4.022 0.120 RESID 65 (P): ----- -0.267 -1.626 -2.003 -4.290 ----- RESID 66 (E): 2.739 0.162 -3.049 -3.712 -3.250 0.238 RESID 67 (D): 0.589 -0.305 -2.701 -1.643 -3.074 -0.087 RESID 68 (D): 0.057 -0.310 -1.604 -1.286 -4.316 0.000 RESID 69 (E): 2.968 0.007 -3.308 -2.998 -4.557 -0.652 RESID 70 (N): 1.039 -0.085 -1.166 -2.202 -2.995 -0.737 RESID 71 (D): -0.212 -0.401 -1.483 -1.034 -3.705 0.456 RESID 72 (M): 0.014 0.173 0.041 -3.200 0.016 -0.868 RESID 73 (L): 3.151 -0.515 -3.628 -1.758 -3.571 1.404 RESID 74 (D): -3.220 0.044 -2.661 -2.869 -2.696 -0.149 RESID 75 (L): -0.224 0.075 -1.419 -3.710 -1.941 -0.698 RESID 76 (A): 4.509 -0.496 -1.693 -1.024 -5.657 0.134 RESID 77 (Y): -2.792 0.100 -2.378 -4.748 -3.375 -0.613 RESID 78 (G): -0.265 ----- -1.939 -0.830 ----- 0.355 RESID 79 (L): -0.293 -0.563 -2.817 -1.362 -2.683 -0.748 RESID 80 (T): 0.148 0.319 -2.001 -3.303 0.591 0.738 RESID 81 (E): -2.022 -0.038 -1.907 -2.836 -2.770 0.270 RESID 82 (T): -0.485 1.054 -1.898 -2.644 -3.907 0.232 RESID 83 (S): 1.707 0.771 -2.744 -1.069 -1.690 -0.759 RESID 84 (R): -7.610 0.215 -1.144 -6.780 -0.788 0.996 RESID 85 (L): -0.667 -0.798 ----- -0.087 -6.671 1.127 RESID 88 (Q): ----- -0.085 -1.937 -4.244 -2.812 ----- RESID 89 (I): -2.509 -0.164 -2.160 -2.784 -5.249 -0.774 RESID 90 (K): -0.735 -0.605 -2.111 -2.087 -2.625 0.241 RESID 91 (M): -1.591 -0.311 -1.651 -3.209 -4.172 0.041 RESID 92 (S): -1.184 -0.081 -3.819 -2.527 -2.118 -1.302 RESID 93 (K): 0.238 -0.109 -2.817 -2.243 -2.929 0.345 RESID 94 (D): -2.594 -0.131 -3.285 -2.863 -3.193 0.351 RESID 95 (I): -3.303 0.115 -4.147 -2.812 -3.920 -0.302 RESID 96 (D): -3.002 -0.229 -1.828 -1.647 -0.874 -0.850 RESID 97 (G): 5.399 ----- -3.138 -2.108 ----- 0.925 RESID 98 (I): -0.289 2.297 ----- -3.264 -3.825 -0.513 RESID 99 (R): ----- 0.194 -2.991 -4.402 -2.678 ----- RESID 100 (V): -2.009 -0.322 -3.853 -3.772 -3.702 -0.445 RESID 101 (A): -0.335 0.616 -0.840 -3.446 -2.548 0.138 RESID 102 (L): -4.618 -0.545 -2.657 1.352 -6.296 0.309 RESID 103 (P): ----- -0.177 -2.381 -2.434 -3.457 ----- RESID 104 (Q): 3.102 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -2.647 -4.526 -1.078 ----- RESID 106 (T): -2.799 -0.156 -3.863 -3.420 -1.805 -0.121 RESID 107 (R): 1.821 -0.285 -1.241 -3.640 -6.637 0.321 RESID 108 (N): -0.065 -0.540 0.879 -1.034 -1.733 -0.496 RESID 109 (V): -0.878 ----- -2.295 -1.295 -3.678 0.787 RESID 110 (N): -1.643 ----- -2.590 -3.903 -2.644 ----- RESID 111 (N): 5.850 ----- -1.865 -3.886 -1.647 ----- RESID 112 (N): 1.987 -0.261 -2.023 -1.473 -4.457 ----- RESID 113 (D): -0.378 -0.465 -2.311 -1.258 -5.582 -0.388 RESID 114 (F): 3.197 -0.327 -3.561 -2.185 -3.376 -0.037 DATA CS_STAT_INFO N RMS: 2.546 ppm Count: 91 Average Difference: 0.588 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 95 Average Difference: 0.079 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 2.711 ppm Count: 96 Average Difference: 2.507 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 2.838 ppm Count: 99 Average Difference: 2.567 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 3.369 ppm Count: 93 Average Difference: 3.051 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 85 Average Difference: 0.031 +/- 0.562 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 3.825 0.415 RESID 2 (E): C 173.400 173.400 176.568 -3.168 RESID 2 (E): CA 53.600 53.600 57.479 -3.879 RESID 2 (E): CB 27.000 27.000 29.351 -2.351 RESID 3 (E): N 121.100 121.100 117.248 3.852 RESID 3 (E): HA 4.380 4.380 4.202 0.178 RESID 3 (E): C 173.000 173.000 177.184 -4.184 RESID 3 (E): CA 54.400 54.400 58.068 -3.668 RESID 3 (E): CB 27.100 27.100 30.345 -3.245 RESID 3 (E): H 8.510 8.510 8.559 -0.049 RESID 4 (L): N 122.500 122.500 116.384 6.116 RESID 4 (L): HA 4.550 4.550 4.968 -0.418 RESID 4 (L): C 173.000 173.000 175.011 -2.011 RESID 4 (L): CA 50.500 50.500 53.332 -2.832 RESID 4 (L): CB 41.700 41.700 46.144 -4.444 RESID 4 (L): H 8.470 8.470 7.646 0.824 RESID 5 (K): N 119.200 119.200 118.648 0.552 RESID 5 (K): HA 5.420 5.420 5.214 0.206 RESID 5 (K): C 172.300 172.300 174.474 -2.174 RESID 5 (K): CA 52.300 52.300 54.701 -2.401 RESID 5 (K): CB 33.000 33.000 36.558 -3.558 RESID 5 (K): H 8.580 8.580 8.268 0.312 RESID 6 (I): N 116.900 116.900 120.817 -3.917 RESID 6 (I): HA 4.110 4.110 4.555 -0.445 RESID 6 (I): C 169.800 169.800 173.312 -3.512 RESID 6 (I): CA 55.500 55.500 58.947 -3.447 RESID 6 (I): CB 38.000 38.000 41.417 -3.417 RESID 6 (I): H 8.180 8.180 8.930 -0.750 RESID 7 (T): N 122.800 122.800 124.728 -1.928 RESID 7 (T): HA 5.220 5.220 5.177 0.043 RESID 7 (T): C 169.900 169.900 173.392 -3.492 RESID 7 (T): CA 58.400 58.400 60.643 -2.243 RESID 7 (T): CB 68.700 68.700 70.130 -1.430 RESID 7 (T): H 8.580 8.580 8.304 0.276 RESID 8 (F): N 124.100 124.100 124.314 -0.214 RESID 8 (F): HA 5.150 5.150 5.487 -0.337 RESID 8 (F): C 172.300 172.300 175.312 -3.012 RESID 8 (F): CA 53.600 53.600 55.106 -1.506 RESID 8 (F): CB 40.100 40.100 41.223 -1.123 RESID 8 (F): H 9.300 9.300 9.203 0.097 RESID 9 (I): N 122.600 122.600 122.813 -0.213 RESID 9 (I): HA 4.580 4.580 4.639 -0.059 RESID 9 (I): C 173.600 173.600 176.192 -2.592 RESID 9 (I): CA 58.200 58.200 61.238 -3.038 RESID 9 (I): CB 34.500 34.500 37.878 -3.378 RESID 9 (I): H 9.150 9.150 8.835 0.315 RESID 10 (L): N 126.500 126.500 127.200 -0.700 RESID 10 (L): HA 4.320 4.320 4.386 -0.066 RESID 10 (L): C 176.500 176.500 178.621 -2.121 RESID 10 (L): CA 52.200 52.200 55.173 -2.973 RESID 10 (L): CB 37.500 37.500 42.325 -4.825 RESID 10 (L): H 9.040 9.040 8.975 0.065 RESID 11 (K): N 118.700 118.700 118.538 0.162 RESID 11 (K): HA 3.960 3.960 4.194 -0.234 RESID 11 (K): C 174.100 174.100 177.204 -3.104 RESID 11 (K): CA 57.400 57.400 58.154 -0.753 RESID 11 (K): CB 28.900 28.900 32.282 -3.382 RESID 11 (K): H 8.610 8.610 8.770 -0.160 RESID 12 (D): N 114.400 114.400 117.483 -3.083 RESID 12 (D): HA 4.520 4.520 4.809 -0.289 RESID 12 (D): C 174.500 174.500 176.241 -1.741 RESID 12 (D): CA 50.400 50.400 53.685 -3.285 RESID 12 (D): CB 37.200 37.200 41.088 -3.888 RESID 12 (D): H 7.660 7.660 8.156 -0.496 RESID 13 (G): N 109.100 109.100 108.867 0.233 RESID 13 (G): C 171.600 171.600 174.238 -2.638 RESID 13 (G): CA 42.400 42.400 46.082 -3.682 RESID 13 (G): H 8.130 8.130 8.024 0.106 RESID 14 (S): N 117.900 117.900 114.919 2.981 RESID 14 (S): HA 4.280 4.280 4.306 -0.026 RESID 14 (S): C 169.000 169.000 173.678 -4.678 RESID 14 (S): CA 56.500 56.500 58.526 -2.026 RESID 14 (S): CB 61.000 61.000 64.010 -3.010 RESID 14 (S): H 8.110 8.110 7.945 0.165 RESID 15 (Q): N 116.200 116.200 120.315 -4.115 RESID 15 (Q): HA 5.660 5.660 5.102 0.558 RESID 15 (Q): C 173.500 173.500 176.006 -2.506 RESID 15 (Q): CA 51.700 51.700 54.948 -3.248 RESID 15 (Q): CB 29.000 29.000 31.223 -2.223 RESID 15 (Q): H 8.310 8.310 8.502 -0.192 RESID 16 (K): N 122.700 122.700 126.761 -4.061 RESID 16 (K): HA 4.330 4.330 4.692 -0.362 RESID 16 (K): C 171.300 171.300 174.767 -3.467 RESID 16 (K): CA 51.900 51.900 54.757 -2.857 RESID 16 (K): CB 34.000 34.000 35.453 -1.452 RESID 16 (K): H 8.780 8.780 8.821 -0.041 RESID 17 (T): N 120.100 120.100 120.921 -0.821 RESID 17 (T): HA 5.220 5.220 4.794 0.426 RESID 17 (T): C 170.500 170.500 173.473 -2.973 RESID 17 (T): CA 58.700 58.700 61.725 -3.025 RESID 17 (T): CB 67.900 67.900 69.043 -1.143 RESID 17 (T): H 8.170 8.170 8.675 -0.505 RESID 18 (Y): N 125.400 125.400 125.383 0.017 RESID 18 (Y): HA 4.840 4.840 4.743 0.097 RESID 18 (Y): C 173.600 173.600 174.465 -0.865 RESID 18 (Y): CA 53.300 53.300 54.823 -1.523 RESID 18 (Y): CB 39.100 39.100 41.113 -2.013 RESID 18 (Y): H 9.010 9.010 9.215 -0.205 RESID 19 (E): C 174.200 174.200 175.441 -1.241 RESID 19 (E): CA 52.900 52.900 55.915 -3.015 RESID 19 (E): CB 27.300 27.300 30.191 -2.890 RESID 20 (V): N 118.900 118.900 117.402 1.498 RESID 20 (V): HA 4.840 4.840 4.678 0.162 RESID 20 (V): C 171.200 171.200 174.097 -2.897 RESID 20 (V): CA 56.600 56.600 59.371 -2.771 RESID 20 (V): CB 32.700 32.700 35.152 -2.452 RESID 20 (V): H 9.170 9.170 8.427 0.743 RESID 21 (C): N 117.300 117.300 117.631 -0.331 RESID 21 (C): HA 4.760 4.760 4.838 -0.078 RESID 21 (C): C 171.400 171.400 174.514 -3.114 RESID 21 (C): CA 54.900 54.900 57.145 -2.245 RESID 21 (C): CB 27.200 27.200 31.552 -4.352 RESID 21 (C): H 8.690 8.690 8.479 0.211 RESID 22 (E): N 120.700 120.700 120.653 0.047 RESID 22 (E): HA 3.410 3.410 4.033 -0.623 RESID 22 (E): C 174.300 174.300 177.338 -3.038 RESID 22 (E): CA 55.100 55.100 58.539 -3.439 RESID 22 (E): CB 26.800 26.800 29.666 -2.866 RESID 22 (E): H 8.530 8.530 8.626 -0.096 RESID 23 (G): N 112.300 112.300 115.077 -2.777 RESID 23 (G): C 171.000 171.000 174.563 -3.563 RESID 23 (G): CA 42.400 42.400 45.027 -2.627 RESID 23 (G): H 8.750 8.750 8.758 -0.008 RESID 24 (E): N 119.200 119.200 121.668 -2.468 RESID 24 (E): HA 4.330 4.330 4.368 -0.038 RESID 24 (E): C 174.400 174.400 176.237 -1.837 RESID 24 (E): CA 54.100 54.100 57.128 -3.028 RESID 24 (E): CB 28.100 28.100 30.250 -2.150 RESID 24 (E): H 7.130 7.130 7.714 -0.584 RESID 25 (T): N 113.600 113.600 116.882 -3.282 RESID 25 (T): HA 5.510 5.510 4.565 0.945 RESID 25 (T): C 173.100 173.100 175.426 -2.326 RESID 25 (T): CA 57.000 57.000 61.421 -4.421 RESID 25 (T): CB 68.700 68.700 70.493 -1.793 RESID 25 (T): H 9.100 9.100 8.407 0.693 RESID 26 (I): N 120.200 120.200 124.617 -4.417 RESID 26 (I): HA 3.630 3.630 3.894 -0.264 RESID 26 (I): C 174.700 174.700 177.690 -2.990 RESID 26 (I): CA 63.700 63.700 64.756 -1.056 RESID 26 (I): CB 33.000 33.000 37.751 -4.751 RESID 26 (I): H 7.860 7.860 8.653 -0.793 RESID 27 (L): N 117.600 117.600 119.101 -1.501 RESID 27 (L): HA 3.750 3.750 4.079 -0.329 RESID 27 (L): C 174.000 174.000 178.559 -4.559 RESID 27 (L): CA 54.900 54.900 57.537 -2.637 RESID 27 (L): CB 39.300 39.300 41.312 -2.012 RESID 27 (L): H 6.580 6.580 8.238 -1.658 RESID 28 (D): N 120.000 120.000 121.366 -1.366 RESID 28 (D): HA 4.250 4.250 4.624 -0.374 RESID 28 (D): C 177.900 177.900 178.844 -0.944 RESID 28 (D): CA 55.000 55.000 57.849 -2.849 RESID 28 (D): CB 36.900 36.900 40.959 -4.059 RESID 28 (D): H 7.900 7.900 8.160 -0.260 RESID 29 (I): N 122.200 122.200 120.600 1.600 RESID 29 (I): HA 3.740 3.740 3.933 -0.193 RESID 29 (I): C 175.700 175.700 177.769 -2.069 RESID 29 (I): CA 62.100 62.100 65.193 -3.093 RESID 29 (I): CB 36.500 36.500 38.025 -1.525 RESID 29 (I): H 8.380 8.380 8.639 -0.259 RESID 30 (A): N 122.600 122.600 122.298 0.302 RESID 30 (A): HA 3.340 3.340 3.706 -0.366 RESID 30 (A): C 177.400 177.400 179.721 -2.321 RESID 30 (A): CA 52.800 52.800 55.293 -2.493 RESID 30 (A): CB 16.800 16.800 18.045 -1.245 RESID 30 (A): H 8.320 8.320 8.227 0.093 RESID 31 (Q): N 115.900 115.900 117.829 -1.929 RESID 31 (Q): HA 4.160 4.160 4.135 0.025 RESID 31 (Q): C 178.100 178.100 179.270 -1.170 RESID 31 (Q): CA 56.700 56.700 58.353 -1.653 RESID 31 (Q): CB 25.200 25.200 28.800 -3.600 RESID 31 (Q): H 8.630 8.630 8.160 0.470 RESID 32 (G): N 108.500 108.500 106.499 2.001 RESID 32 (G): C 171.700 171.700 175.586 -3.886 RESID 32 (G): CA 43.200 43.200 46.115 -2.915 RESID 32 (G): H 8.230 8.230 8.446 -0.216 RESID 33 (H): N 115.400 115.400 119.713 -4.313 RESID 33 (H): HA 4.430 4.430 4.518 -0.088 RESID 33 (H): C 170.100 170.100 174.471 -4.371 RESID 33 (H): CA 53.400 53.400 57.215 -3.814 RESID 33 (H): CB 25.500 25.500 30.337 -4.837 RESID 33 (H): H 7.030 7.030 7.972 -0.942 RESID 34 (N): N 114.000 114.000 116.096 -2.096 RESID 34 (N): HA 4.330 4.330 4.408 -0.078 RESID 34 (N): C 172.000 172.000 175.127 -3.127 RESID 34 (N): CA 52.100 52.100 53.835 -1.735 RESID 34 (N): CB 34.000 34.000 36.393 -2.393 RESID 34 (N): H 7.680 7.680 8.143 -0.463 RESID 35 (L): N 115.700 115.700 118.605 -2.905 RESID 35 (L): HA 4.250 4.250 4.235 0.015 RESID 35 (L): C 174.900 174.900 177.142 -2.242 RESID 35 (L): CA 51.300 51.300 55.221 -3.921 RESID 35 (L): CB 39.200 39.200 42.690 -3.490 RESID 35 (L): H 7.970 7.970 7.372 0.598 RESID 36 (D): N 120.200 120.200 123.097 -2.897 RESID 36 (D): HA 4.430 4.430 4.541 -0.111 RESID 36 (D): C 171.100 171.100 174.759 -3.659 RESID 36 (D): CA 51.000 51.000 54.726 -3.726 RESID 36 (D): CB 36.200 36.200 39.950 -3.750 RESID 36 (D): H 8.580 8.580 8.725 -0.145 RESID 37 (M): N 123.000 123.000 119.649 3.351 RESID 37 (M): HA 4.280 4.280 4.788 -0.508 RESID 37 (M): C 171.200 171.200 174.504 -3.304 RESID 37 (M): CA 52.800 52.800 55.045 -2.245 RESID 37 (M): CB 33.000 33.000 36.179 -3.179 RESID 37 (M): H 7.690 7.690 7.704 -0.014 RESID 38 (E): N 126.800 126.800 124.537 2.263 RESID 38 (E): HA 4.290 4.290 4.543 -0.253 RESID 38 (E): C 174.300 174.300 175.349 -1.049 RESID 38 (E): CA 53.200 53.200 56.549 -3.349 RESID 38 (E): CB 29.400 29.400 29.731 -0.331 RESID 38 (E): H 8.940 8.940 8.910 0.030 RESID 39 (G): N 112.500 112.500 110.360 2.140 RESID 39 (G): C 171.100 171.100 173.928 -2.828 RESID 39 (G): CA 42.400 42.400 45.348 -2.948 RESID 40 (A): N 120.600 120.600 123.445 -2.845 RESID 51 (H): C 170.700 170.700 173.936 -3.236 RESID 51 (H): CA 52.800 52.800 55.869 -3.069 RESID 51 (H): CB 27.700 27.700 29.752 -2.052 RESID 52 (V): N 119.100 119.100 124.748 -5.648 RESID 52 (V): HA 4.610 4.610 4.912 -0.302 RESID 52 (V): C 170.100 170.100 173.991 -3.891 RESID 52 (V): CA 56.700 56.700 59.783 -3.083 RESID 52 (V): CB 33.800 33.800 34.248 -0.448 RESID 52 (V): H 9.400 9.400 7.745 1.655 RESID 53 (I): N 121.900 121.900 122.730 -0.830 RESID 53 (I): HA 4.010 4.010 4.763 -0.753 RESID 53 (I): C 174.400 174.400 173.792 0.608 RESID 53 (I): CA 58.700 58.700 58.300 0.400 RESID 53 (I): CB 36.300 36.300 41.542 -5.242 RESID 53 (I): H 8.690 8.690 8.263 0.427 RESID 54 (V): N 129.700 129.700 126.225 3.475 RESID 54 (V): HA 3.870 3.870 4.759 -0.889 RESID 54 (V): C 172.500 172.500 175.029 -2.529 RESID 54 (V): CA 60.900 60.900 59.739 1.161 RESID 54 (V): CB 29.600 29.600 34.785 -5.185 RESID 54 (V): H 8.320 8.320 8.793 -0.473 RESID 55 (D): N 129.000 129.000 127.906 1.094 RESID 55 (D): HA 4.590 4.590 4.670 -0.080 RESID 55 (D): C 173.700 173.700 175.223 -1.523 RESID 55 (D): CA 50.700 50.700 54.123 -3.424 RESID 55 (D): CB 40.500 40.500 42.105 -1.605 RESID 55 (D): H 8.150 8.150 8.174 -0.024 RESID 56 (P): HA 4.170 4.170 4.291 -0.121 RESID 56 (P): C 174.900 174.900 177.437 -2.537 RESID 56 (P): CA 63.000 63.000 64.788 -1.788 RESID 56 (P): CB 29.400 29.400 31.756 -2.356 RESID 57 (D): N 117.200 117.200 117.487 -0.287 RESID 57 (D): HA 4.370 4.370 4.338 0.032 RESID 57 (D): C 174.100 174.100 177.176 -3.076 RESID 57 (D): CA 53.700 53.700 56.677 -2.977 RESID 57 (D): CB 36.800 36.800 40.722 -3.922 RESID 57 (D): H 9.110 9.110 9.022 0.088 RESID 58 (Y): N 115.700 115.700 117.045 -1.345 RESID 58 (Y): HA 4.360 4.360 4.507 -0.147 RESID 58 (Y): C 173.200 173.200 177.975 -4.775 RESID 58 (Y): CA 56.700 56.700 59.223 -2.523 RESID 58 (Y): CB 38.900 38.900 39.612 -0.712 RESID 58 (Y): H 8.200 8.200 7.652 0.548 RESID 59 (Y): N 119.800 119.800 122.192 -2.392 RESID 59 (Y): HA 3.780 3.780 4.113 -0.333 RESID 59 (Y): CA 60.100 60.100 60.420 -0.320 RESID 59 (Y): CB 36.400 36.400 38.159 -1.759 RESID 59 (Y): H 7.420 7.420 8.353 -0.933 RESID 60 (D): N 115.300 115.300 118.080 -2.780 RESID 60 (D): HA 4.360 4.360 4.470 -0.110 RESID 60 (D): C 173.100 173.100 176.358 -3.258 RESID 60 (D): CA 53.400 53.400 56.140 -2.740 RESID 60 (D): CB 37.500 37.500 40.516 -3.016 RESID 60 (D): H 8.450 8.450 8.561 -0.111 RESID 61 (A): N 120.100 120.100 121.265 -1.165 RESID 61 (A): HA 4.180 4.180 4.473 -0.293 RESID 61 (A): C 175.000 175.000 176.920 -1.920 RESID 61 (A): CA 49.300 49.300 51.792 -2.492 RESID 61 (A): CB 16.200 16.200 20.051 -3.851 RESID 61 (A): H 7.310 7.310 7.370 -0.060 RESID 62 (L): N 118.000 118.000 121.595 -3.595 RESID 62 (L): HA 4.290 4.290 4.746 -0.456 RESID 62 (L): C 171.800 171.800 174.204 -2.404 RESID 62 (L): CA 50.100 50.100 52.091 -1.991 RESID 62 (L): CB 38.700 38.700 42.467 -3.767 RESID 62 (L): H 6.780 6.780 7.430 -0.650 RESID 63 (P): HA 4.320 4.320 4.547 -0.227 RESID 63 (P): C 173.500 173.500 175.973 -2.473 RESID 63 (P): CA 59.700 59.700 61.817 -2.117 RESID 63 (P): CB 28.500 28.500 32.485 -3.985 RESID 64 (E): N 124.200 124.200 118.921 5.279 RESID 64 (E): HA 4.180 4.180 4.493 -0.313 RESID 64 (E): C 172.300 172.300 175.146 -2.846 RESID 64 (E): CA 52.500 52.500 54.481 -1.981 RESID 64 (E): CB 25.800 25.800 29.872 -4.072 RESID 64 (E): H 8.550 8.550 8.436 0.114 RESID 65 (P): HA 4.200 4.200 4.515 -0.315 RESID 65 (P): C 174.600 174.600 176.261 -1.661 RESID 65 (P): CA 60.600 60.600 62.203 -1.603 RESID 65 (P): CB 28.500 28.500 32.918 -4.418 RESID 66 (E): N 123.000 123.000 119.503 3.497 RESID 66 (E): HA 4.330 4.330 4.106 0.224 RESID 66 (E): C 174.200 174.200 177.377 -3.177 RESID 66 (E): CA 52.500 52.500 57.007 -4.507 RESID 66 (E): CB 27.300 27.300 30.395 -3.095 RESID 66 (E): H 8.950 8.950 8.689 0.261 RESID 67 (D): N 120.500 120.500 121.126 -0.626 RESID 67 (D): HA 4.240 4.240 4.396 -0.156 RESID 67 (D): C 174.900 174.900 177.007 -2.107 RESID 67 (D): CA 55.400 55.400 56.574 -1.174 RESID 67 (D): CB 37.500 37.500 40.815 -3.315 RESID 67 (D): H 8.710 8.710 8.628 0.082 RESID 68 (D): N 116.700 116.700 115.829 0.871 RESID 68 (D): HA 4.240 4.240 4.586 -0.346 RESID 68 (D): C 175.500 175.500 176.966 -1.466 RESID 68 (D): CA 54.300 54.300 55.741 -1.441 RESID 68 (D): CB 36.500 36.500 41.187 -4.687 RESID 68 (D): H 8.430 8.430 8.183 0.247 RESID 69 (E): N 122.700 122.700 118.540 4.160 RESID 69 (E): HA 4.150 4.150 4.160 -0.010 RESID 69 (E): C 175.200 175.200 178.573 -3.373 RESID 69 (E): CA 56.200 56.200 58.779 -2.579 RESID 69 (E): CB 26.000 26.000 30.424 -4.424 RESID 69 (E): H 7.390 7.390 7.759 -0.369 RESID 70 (N): N 118.600 118.600 117.809 0.791 RESID 70 (N): HA 4.360 4.360 4.537 -0.177 RESID 70 (N): C 175.200 175.200 176.330 -1.130 RESID 70 (N): CA 53.700 53.700 55.622 -1.922 RESID 70 (N): CB 34.800 34.800 37.847 -3.047 RESID 70 (N): H 8.010 8.010 8.709 -0.699 RESID 71 (D): N 119.300 119.300 119.635 -0.335 RESID 71 (D): HA 4.250 4.250 4.740 -0.490 RESID 71 (D): C 176.000 176.000 177.307 -1.307 RESID 71 (D): CA 54.600 54.600 55.194 -0.594 RESID 71 (D): CB 37.200 37.200 40.911 -3.711 RESID 71 (D): H 8.250 8.250 8.226 0.024 RESID 72 (M): N 117.400 117.400 117.952 -0.552 RESID 72 (M): HA 4.370 4.370 4.241 0.129 RESID 72 (M): C 177.800 177.800 177.482 0.318 RESID 72 (M): CA 53.700 53.700 57.636 -3.936 RESID 72 (M): CB 32.400 32.400 32.777 -0.377 RESID 72 (M): H 7.240 7.240 7.680 -0.440 RESID 73 (L): N 122.600 122.600 118.984 3.616 RESID 73 (L): HA 3.760 3.760 4.602 -0.842 RESID 73 (L): C 175.700 175.700 179.664 -3.964 RESID 73 (L): CA 54.900 54.900 56.606 -1.706 RESID 73 (L): CB 38.100 38.100 42.221 -4.120 RESID 73 (L): H 8.680 8.680 7.206 1.474 RESID 74 (D): N 115.500 115.500 119.477 -3.977 RESID 74 (D): HA 4.340 4.340 4.336 0.004 RESID 74 (D): C 174.700 174.700 177.531 -2.831 RESID 74 (D): CA 54.300 54.300 56.963 -2.663 RESID 74 (D): CB 38.200 38.200 40.952 -2.752 RESID 74 (D): H 7.490 7.490 7.782 -0.292 RESID 75 (L): N 116.300 116.300 117.767 -1.467 RESID 75 (L): HA 4.300 4.300 4.253 0.047 RESID 75 (L): C 174.500 174.500 177.384 -2.884 RESID 75 (L): CA 51.300 51.300 55.078 -3.778 RESID 75 (L): CB 39.600 39.600 41.728 -2.128 RESID 75 (L): H 6.980 6.980 7.719 -0.739 RESID 76 (A): N 123.900 123.900 121.103 2.797 RESID 76 (A): HA 4.100 4.100 4.204 -0.104 RESID 76 (A): C 174.500 174.500 176.292 -1.792 RESID 76 (A): CA 49.500 49.500 51.540 -2.040 RESID 76 (A): CB 15.400 15.400 19.468 -4.069 RESID 76 (A): H 7.690 7.690 7.595 0.095 RESID 77 (Y): N 122.100 122.100 121.375 0.725 RESID 77 (Y): HA 4.430 4.430 4.303 0.127 RESID 77 (Y): C 174.400 174.400 177.031 -2.631 RESID 77 (Y): CA 54.900 54.900 59.192 -4.292 RESID 77 (Y): CB 35.700 35.700 39.421 -3.721 RESID 77 (Y): H 8.040 8.040 8.270 -0.230 RESID 78 (G): N 114.000 114.000 113.917 0.083 RESID 78 (G): C 171.700 171.700 173.536 -1.836 RESID 78 (G): CA 43.800 43.800 44.649 -0.849 RESID 78 (G): H 8.460 8.460 8.017 0.443 RESID 79 (L): N 119.000 119.000 119.240 -0.240 RESID 79 (L): HA 3.790 3.790 4.293 -0.503 RESID 79 (L): C 173.900 173.900 176.648 -2.748 RESID 79 (L): CA 54.000 54.000 55.127 -1.127 RESID 79 (L): CB 39.900 39.900 42.633 -2.732 RESID 79 (L): H 7.110 7.110 7.999 -0.889 RESID 80 (T): N 118.200 118.200 119.992 -1.792 RESID 80 (T): HA 4.860 4.860 4.450 0.410 RESID 80 (T): C 173.300 173.300 175.720 -2.420 RESID 80 (T): CA 57.600 57.600 60.989 -3.389 RESID 80 (T): CB 71.000 71.000 69.793 1.207 RESID 80 (T): H 9.220 9.220 7.839 1.381 RESID 81 (E): N 118.000 118.000 120.799 -2.799 RESID 81 (E): HA 4.110 4.110 3.977 0.133 RESID 81 (E): C 173.900 173.900 176.249 -2.349 RESID 81 (E): CA 55.400 55.400 58.862 -3.462 RESID 81 (E): CB 26.700 26.700 29.241 -2.541 RESID 81 (E): H 9.040 9.040 8.795 0.245 RESID 82 (T): N 106.500 106.500 105.178 1.322 RESID 82 (T): HA 3.950 3.950 2.844 1.106 RESID 82 (T): C 171.700 171.700 173.736 -2.036 RESID 82 (T): CA 56.800 56.800 59.310 -2.510 RESID 82 (T): CB 63.800 63.800 68.420 -4.620 RESID 82 (T): H 7.670 7.670 7.318 0.352 RESID 83 (S): N 121.400 121.400 119.382 2.018 RESID 83 (S): HA 5.080 5.080 4.265 0.815 RESID 83 (S): C 170.900 170.900 174.151 -3.251 RESID 83 (S): CA 59.000 59.000 59.601 -0.601 RESID 83 (S): CB 61.700 61.700 63.673 -1.973 RESID 83 (S): H 6.940 6.940 7.696 -0.756 RESID 84 (R): N 119.000 119.000 128.186 -9.186 RESID 84 (R): HA 4.870 4.870 4.776 0.094 RESID 84 (R): C 172.400 172.400 174.393 -1.993 RESID 84 (R): CA 49.300 49.300 54.112 -4.812 RESID 84 (R): CB 32.400 32.400 34.234 -1.834 RESID 84 (R): H 9.300 9.300 8.832 0.468 RESID 85 (L): N 120.600 120.600 123.513 -2.913 RESID 85 (L): HA 3.780 3.780 5.022 -1.242 RESID 85 (L): CA 53.700 53.700 54.702 -1.002 RESID 85 (L): CB 40.000 40.000 42.721 -2.721 RESID 85 (L): H 9.430 9.430 8.533 0.897 RESID 88 (Q): HA 4.430 4.430 4.268 0.162 RESID 88 (Q): C 172.500 172.500 175.329 -2.829 RESID 88 (Q): CA 51.000 51.000 56.967 -5.967 RESID 88 (Q): CB 27.000 27.000 28.897 -1.897 RESID 89 (I): N 118.700 118.700 119.998 -1.298 RESID 89 (I): HA 4.200 4.200 4.352 -0.152 RESID 89 (I): C 171.000 171.000 173.314 -2.314 RESID 89 (I): CA 57.000 57.000 59.715 -2.715 RESID 89 (I): CB 36.300 36.300 40.401 -4.101 RESID 89 (I): H 6.960 6.960 7.548 -0.588 RESID 90 (K): N 124.100 124.100 124.088 0.012 RESID 90 (K): HA 4.450 4.450 4.850 -0.400 RESID 90 (K): C 173.500 173.500 175.325 -1.825 RESID 90 (K): CA 51.500 51.500 53.613 -2.113 RESID 90 (K): CB 31.900 31.900 34.519 -2.619 RESID 90 (K): H 8.320 8.320 8.092 0.228 RESID 91 (M): N 118.300 118.300 119.778 -1.478 RESID 91 (M): HA 4.330 4.330 4.594 -0.264 RESID 91 (M): C 174.300 174.300 175.854 -1.554 RESID 91 (M): CA 51.800 51.800 55.141 -3.341 RESID 91 (M): CB 27.200 27.200 31.876 -4.676 RESID 91 (M): H 8.620 8.620 8.524 0.096 RESID 92 (S): N 116.600 116.600 118.601 -2.001 RESID 92 (S): HA 4.610 4.610 4.793 -0.183 RESID 92 (S): C 171.300 171.300 174.991 -3.691 RESID 92 (S): CA 54.000 54.000 56.421 -2.421 RESID 92 (S): CB 63.700 63.700 65.898 -2.198 RESID 92 (S): H 6.980 6.980 8.359 -1.379 RESID 93 (K): N 121.700 121.700 119.776 1.924 RESID 93 (K): HA 3.970 3.970 4.288 -0.318 RESID 93 (K): C 175.200 175.200 177.677 -2.477 RESID 93 (K): CA 56.700 56.700 58.349 -1.649 RESID 93 (K): CB 29.100 29.100 32.445 -3.345 RESID 93 (K): H 9.270 9.270 8.814 0.456 RESID 94 (D): N 116.600 116.600 119.373 -2.773 RESID 94 (D): HA 4.360 4.360 4.568 -0.208 RESID 94 (D): C 174.300 174.300 176.984 -2.684 RESID 94 (D): CA 53.700 53.700 55.904 -2.204 RESID 94 (D): CB 37.900 37.900 41.206 -3.305 RESID 94 (D): H 8.040 8.040 7.964 0.076 RESID 95 (I): N 108.900 108.900 113.671 -4.771 RESID 95 (I): HA 4.660 4.660 4.772 -0.112 RESID 95 (I): C 170.600 170.600 175.097 -4.497 RESID 95 (I): CA 57.300 57.300 60.227 -2.927 RESID 95 (I): CB 35.200 35.200 38.281 -3.081 RESID 95 (I): H 7.280 7.280 7.289 -0.009 RESID 96 (D): N 119.700 119.700 123.294 -3.594 RESID 96 (D): HA 4.180 4.180 4.473 -0.293 RESID 96 (D): C 174.900 174.900 176.509 -1.609 RESID 96 (D): CA 53.700 53.700 54.913 -1.213 RESID 96 (D): CB 39.000 39.000 39.376 -0.376 RESID 96 (D): H 6.960 6.960 8.014 -1.054 RESID 97 (G): N 118.500 118.500 112.610 5.890 RESID 97 (G): C 170.500 170.500 174.153 -3.653 RESID 97 (G): CA 42.300 42.300 44.285 -1.985 RESID 97 (G): H 9.260 9.260 8.235 1.025 RESID 98 (I): N 121.300 121.300 121.949 -0.649 RESID 98 (I): HA 4.600 4.600 2.162 2.438 RESID 98 (I): CA 58.600 58.600 61.649 -3.049 RESID 98 (I): CB 34.700 34.700 37.780 -3.080 RESID 98 (I): H 7.660 7.660 7.952 -0.292 RESID 99 (R): HA 5.350 5.350 5.170 0.180 RESID 99 (R): C 172.200 172.200 175.369 -3.169 RESID 99 (R): CA 50.100 50.100 54.138 -4.038 RESID 99 (R): CB 30.500 30.500 33.168 -2.668 RESID 100 (V): N 115.100 115.100 116.057 -0.957 RESID 100 (V): HA 4.820 4.820 5.081 -0.261 RESID 100 (V): C 169.600 169.600 173.351 -3.751 RESID 100 (V): CA 55.200 55.200 59.391 -4.191 RESID 100 (V): CB 32.100 32.100 36.452 -4.352 RESID 100 (V): H 8.440 8.440 8.899 -0.459 RESID 101 (A): N 123.500 123.500 123.213 0.287 RESID 101 (A): HA 5.310 5.310 4.954 0.356 RESID 101 (A): C 174.400 174.400 175.954 -1.554 RESID 101 (A): CA 47.000 47.000 50.217 -3.217 RESID 101 (A): CB 18.800 18.800 20.811 -2.011 RESID 101 (A): H 9.070 9.070 8.818 0.252 RESID 102 (L): N 120.600 120.600 121.132 -0.532 RESID 102 (L): HA 4.570 4.570 5.348 -0.778 RESID 102 (L): C 171.900 171.900 175.069 -3.169 RESID 102 (L): CA 53.000 53.000 51.199 1.801 RESID 102 (L): CB 37.900 37.900 42.662 -4.762 RESID 102 (L): H 8.230 8.230 8.548 -0.318 RESID 103 (P): HA 4.290 4.290 4.751 -0.461 RESID 103 (P): C 173.400 173.400 176.829 -3.429 RESID 103 (P): CA 59.600 59.600 61.825 -2.224 RESID 103 (P): CB 29.200 29.200 33.815 -4.615 RESID 104 (Q): N 122.000 122.000 117.703 4.297 RESID 105 (M): C 172.800 172.800 174.491 -1.691 RESID 105 (M): CA 52.200 52.200 53.897 -1.697 RESID 105 (M): CB 31.300 31.300 35.069 -3.769 RESID 106 (T): N 114.500 114.500 111.660 2.840 RESID 106 (T): HA 4.370 4.370 4.758 -0.388 RESID 106 (T): C 170.700 170.700 174.044 -3.344 RESID 106 (T): CA 58.500 58.500 60.932 -2.432 RESID 106 (T): CB 67.900 67.900 71.684 -3.784 RESID 106 (T): H 8.220 8.220 8.204 0.016 RESID 107 (R): N 122.800 122.800 121.025 1.775 RESID 107 (R): HA 4.240 4.240 4.726 -0.486 RESID 107 (R): C 172.400 172.400 175.025 -2.625 RESID 107 (R): CA 53.000 53.000 55.598 -2.598 RESID 107 (R): CB 27.100 27.100 32.969 -5.869 RESID 107 (R): H 8.220 8.220 8.824 -0.604 RESID 108 (N): N 121.900 121.900 118.303 3.597 RESID 108 (N): HA 4.420 4.420 4.718 -0.298 RESID 108 (N): C 174.200 174.200 175.467 -1.267 RESID 108 (N): CA 51.800 51.800 52.907 -1.107 RESID 108 (N): CB 36.400 36.400 39.240 -2.840 RESID 108 (N): H 8.320 8.320 8.627 -0.307 RESID 109 (V): N 121.200 121.200 119.846 1.354 RESID 109 (V): C 173.000 173.000 175.043 -2.043 RESID 109 (V): CA 60.400 60.400 63.156 -2.756 RESID 109 (V): CB 30.400 30.400 29.847 0.553 RESID 109 (V): H 8.450 8.450 7.998 0.452 RESID 110 (N): N 121.200 121.200 118.836 2.364 RESID 110 (N): C 172.100 172.100 173.151 -1.051 RESID 110 (N): CA 50.400 50.400 52.410 -2.010 RESID 110 (N): CB 36.200 36.200 40.727 -4.527 RESID 111 (N): N 119.500 119.500 119.244 0.256 RESID 111 (N): C 172.200 172.200 173.085 -0.885 RESID 111 (N): CA 50.700 50.700 53.276 -2.576 RESID 111 (N): CB 36.200 36.200 40.251 -4.051 RESID 112 (N): N 118.800 118.800 121.044 -2.244 RESID 112 (N): HA 4.580 4.580 4.806 -0.226 RESID 112 (N): C 172.000 172.000 172.402 -0.402 RESID 112 (N): CA 50.600 50.600 53.053 -2.453 RESID 112 (N): CB 36.300 36.300 40.266 -3.966 RESID 113 (D): N 120.000 120.000 120.233 -0.233 RESID 113 (D): HA 4.440 4.440 4.820 -0.380 RESID 113 (D): C 173.000 173.000 175.285 -2.285 RESID 113 (D): CA 51.600 51.600 53.445 -1.845 RESID 113 (D): CB 38.100 38.100 42.556 -4.456 RESID 113 (D): H 8.060 8.060 8.400 -0.340 RESID 114 (F): N 120.000 120.000 121.807 -1.807 RESID 114 (F): HA 4.610 4.610 4.825 -0.215 RESID 114 (F): C 172.300 172.300 175.372 -3.072 RESID 114 (F): CA 54.900 54.900 57.395 -2.495 RESID 114 (F): CB 36.500 36.500 39.756 -3.256 RESID 114 (F): H 8.000 8.000 8.235 -0.235 N HA C CA CB H RESID 3 (E): 3.852 0.178 -4.184 -3.668 -3.245 -0.049 RESID 4 (L): 6.116 -0.418 -2.011 -2.832 -4.444 0.824 RESID 5 (K): 0.552 0.206 -2.174 -2.401 -3.558 0.312 RESID 6 (I): -3.917 -0.445 -3.512 -3.447 -3.417 -0.750 RESID 7 (T): -1.928 0.043 -3.492 -2.243 -1.430 0.276 RESID 8 (F): -0.214 -0.337 -3.012 -1.506 -1.123 0.097 RESID 9 (I): -0.213 -0.059 -2.592 -3.038 -3.378 0.315 RESID 10 (L): -0.700 -0.066 -2.121 -2.973 -4.825 0.065 RESID 11 (K): 0.162 -0.234 -3.104 -0.753 -3.382 -0.160 RESID 12 (D): -3.083 -0.289 -1.741 -3.285 -3.888 -0.496 RESID 13 (G): 0.233 ----- -2.638 -3.682 ----- 0.106 RESID 14 (S): 2.981 -0.026 -4.678 -2.026 -3.010 0.165 RESID 15 (Q): -4.115 0.558 -2.506 -3.248 -2.223 -0.192 RESID 16 (K): -4.061 -0.362 -3.467 -2.857 -1.452 -0.041 RESID 17 (T): -0.821 0.426 -2.973 -3.025 -1.143 -0.505 RESID 18 (Y): 0.017 0.097 -0.865 -1.523 -2.013 -0.205 RESID 19 (E): ----- ----- -1.241 -3.015 -2.890 ----- RESID 20 (V): 1.498 0.162 -2.897 -2.771 -2.452 0.743 RESID 21 (C): -0.331 -0.078 -3.114 -2.245 -4.352 0.211 RESID 22 (E): 0.047 -0.623 -3.038 -3.439 -2.866 -0.096 RESID 23 (G): -2.777 ----- -3.563 -2.627 ----- -0.008 RESID 24 (E): -2.468 -0.038 -1.837 -3.028 -2.150 -0.584 RESID 25 (T): -3.282 0.945 -2.326 -4.421 -1.793 0.693 RESID 26 (I): -4.417 -0.264 -2.990 -1.056 -4.751 -0.793 RESID 27 (L): -1.501 -0.329 -4.559 -2.637 -2.012 -1.658 RESID 28 (D): -1.366 -0.374 -0.944 -2.849 -4.059 -0.260 RESID 29 (I): 1.600 -0.193 -2.069 -3.093 -1.525 -0.259 RESID 30 (A): 0.302 -0.366 -2.321 -2.493 -1.245 0.093 RESID 31 (Q): -1.929 0.025 -1.170 -1.653 -3.600 0.470 RESID 32 (G): 2.001 ----- -3.886 -2.915 ----- -0.216 RESID 33 (H): -4.313 -0.088 -4.371 -3.814 -4.837 -0.942 RESID 34 (N): -2.096 -0.078 -3.127 -1.735 -2.393 -0.463 RESID 35 (L): -2.905 0.015 -2.242 -3.921 -3.490 0.598 RESID 36 (D): -2.897 -0.111 -3.659 -3.726 -3.750 -0.145 RESID 37 (M): 3.351 -0.508 -3.304 -2.245 -3.179 -0.014 RESID 38 (E): 2.263 -0.253 -1.049 -3.349 -0.331 0.030 RESID 39 (G): 2.140 ----- -2.828 -2.948 ----- ----- RESID 40 (A): -2.845 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -3.236 -3.069 -2.052 ----- RESID 52 (V): -5.648 -0.302 -3.891 -3.083 -0.448 1.655 RESID 53 (I): -0.830 -0.753 0.608 0.400 -5.242 0.427 RESID 54 (V): 3.475 -0.889 -2.529 1.161 -5.185 -0.473 RESID 55 (D): 1.094 -0.080 -1.523 -3.424 -1.605 -0.024 RESID 56 (P): ----- -0.121 -2.537 -1.788 -2.356 ----- RESID 57 (D): -0.287 0.032 -3.076 -2.977 -3.922 0.088 RESID 58 (Y): -1.345 -0.147 -4.775 -2.523 -0.712 0.548 RESID 59 (Y): -2.392 -0.333 ----- -0.320 -1.759 -0.933 RESID 60 (D): -2.780 -0.110 -3.258 -2.740 -3.016 -0.111 RESID 61 (A): -1.165 -0.293 -1.920 -2.492 -3.851 -0.060 RESID 62 (L): -3.595 -0.456 -2.404 -1.991 -3.767 -0.650 RESID 63 (P): ----- -0.227 -2.473 -2.117 -3.985 ----- RESID 64 (E): 5.279 -0.313 -2.846 -1.981 -4.072 0.114 RESID 65 (P): ----- -0.315 -1.661 -1.603 -4.418 ----- RESID 66 (E): 3.497 0.224 -3.177 -4.507 -3.095 0.261 RESID 67 (D): -0.626 -0.156 -2.107 -1.174 -3.315 0.082 RESID 68 (D): 0.871 -0.346 -1.466 -1.441 -4.687 0.247 RESID 69 (E): 4.160 -0.010 -3.373 -2.579 -4.424 -0.369 RESID 70 (N): 0.791 -0.177 -1.130 -1.922 -3.047 -0.699 RESID 71 (D): -0.335 -0.490 -1.307 -0.594 -3.711 0.024 RESID 72 (M): -0.552 0.129 0.318 -3.936 -0.377 -0.440 RESID 73 (L): 3.616 -0.842 -3.964 -1.706 -4.120 1.474 RESID 74 (D): -3.977 0.004 -2.831 -2.663 -2.752 -0.292 RESID 75 (L): -1.467 0.047 -2.884 -3.778 -2.128 -0.739 RESID 76 (A): 2.797 -0.104 -1.792 -2.040 -4.069 0.095 RESID 77 (Y): 0.725 0.127 -2.631 -4.292 -3.721 -0.230 RESID 78 (G): 0.083 ----- -1.836 -0.849 ----- 0.443 RESID 79 (L): -0.240 -0.503 -2.748 -1.127 -2.732 -0.889 RESID 80 (T): -1.792 0.410 -2.420 -3.389 1.207 1.381 RESID 81 (E): -2.799 0.133 -2.349 -3.462 -2.541 0.245 RESID 82 (T): 1.322 1.106 -2.036 -2.510 -4.620 0.352 RESID 83 (S): 2.018 0.815 -3.251 -0.601 -1.973 -0.756 RESID 84 (R): -9.186 0.094 -1.993 -4.812 -1.834 0.468 RESID 85 (L): -2.913 -1.242 ----- -1.002 -2.721 0.897 RESID 88 (Q): ----- 0.162 -2.829 -5.967 -1.897 ----- RESID 89 (I): -1.298 -0.152 -2.314 -2.715 -4.101 -0.588 RESID 90 (K): 0.012 -0.400 -1.825 -2.113 -2.619 0.228 RESID 91 (M): -1.478 -0.264 -1.554 -3.341 -4.676 0.096 RESID 92 (S): -2.001 -0.183 -3.691 -2.421 -2.198 -1.379 RESID 93 (K): 1.924 -0.318 -2.477 -1.649 -3.345 0.456 RESID 94 (D): -2.773 -0.208 -2.684 -2.204 -3.305 0.076 RESID 95 (I): -4.771 -0.112 -4.497 -2.927 -3.081 -0.009 RESID 96 (D): -3.594 -0.293 -1.609 -1.213 -0.376 -1.054 RESID 97 (G): 5.890 ----- -3.653 -1.985 ----- 1.025 RESID 98 (I): -0.649 2.438 ----- -3.049 -3.080 -0.292 RESID 99 (R): ----- 0.180 -3.169 -4.038 -2.668 ----- RESID 100 (V): -0.957 -0.261 -3.751 -4.191 -4.352 -0.459 RESID 101 (A): 0.287 0.356 -1.554 -3.217 -2.011 0.252 RESID 102 (L): -0.532 -0.778 -3.169 1.801 -4.762 -0.318 RESID 103 (P): ----- -0.461 -3.429 -2.224 -4.615 ----- RESID 104 (Q): 4.297 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -1.691 -1.697 -3.769 ----- RESID 106 (T): 2.840 -0.388 -3.344 -2.432 -3.784 0.016 RESID 107 (R): 1.775 -0.486 -2.625 -2.598 -5.869 -0.604 RESID 108 (N): 3.597 -0.298 -1.267 -1.107 -2.840 -0.307 RESID 109 (V): 1.354 ----- -2.043 -2.756 0.553 0.452 RESID 110 (N): 2.364 ----- -1.051 -2.010 -4.527 ----- RESID 111 (N): 0.256 ----- -0.885 -2.576 -4.051 ----- RESID 112 (N): -2.244 -0.226 -0.402 -2.453 -3.966 ----- RESID 113 (D): -0.233 -0.380 -2.285 -1.845 -4.456 -0.340 RESID 114 (F): -1.807 -0.215 -3.072 -2.495 -3.256 -0.235 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 91 Average Difference: 0.385 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 95 Average Difference: 0.086 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 2.746 ppm Count: 96 Average Difference: 2.543 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 2.759 ppm Count: 99 Average Difference: 2.492 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 3.307 ppm Count: 93 Average Difference: 3.018 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 85 Average Difference: 0.043 +/- 0.577 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.657 -0.417 RESID 2 (E): C 173.400 173.400 175.461 -2.061 RESID 2 (E): CA 53.600 53.600 56.178 -2.578 RESID 2 (E): CB 27.000 27.000 30.543 -3.543 RESID 3 (E): N 121.100 121.100 120.272 0.828 RESID 3 (E): HA 4.380 4.380 4.587 -0.207 RESID 3 (E): C 173.000 173.000 176.016 -3.016 RESID 3 (E): CA 54.400 54.400 56.296 -1.896 RESID 3 (E): CB 27.100 27.100 31.527 -4.427 RESID 3 (E): H 8.510 8.510 8.249 0.261 RESID 4 (L): N 122.500 122.500 117.876 4.624 RESID 4 (L): HA 4.550 4.550 4.806 -0.256 RESID 4 (L): C 173.000 173.000 175.104 -2.104 RESID 4 (L): CA 50.500 50.500 52.953 -2.454 RESID 4 (L): CB 41.700 41.700 46.214 -4.513 RESID 4 (L): H 8.470 8.470 7.909 0.561 RESID 5 (K): N 119.200 119.200 117.961 1.239 RESID 5 (K): HA 5.420 5.420 5.343 0.077 RESID 5 (K): C 172.300 172.300 175.259 -2.959 RESID 5 (K): CA 52.300 52.300 54.628 -2.328 RESID 5 (K): CB 33.000 33.000 36.714 -3.714 RESID 5 (K): H 8.580 8.580 8.266 0.314 RESID 6 (I): N 116.900 116.900 120.776 -3.876 RESID 6 (I): HA 4.110 4.110 4.355 -0.245 RESID 6 (I): C 169.800 169.800 173.201 -3.401 RESID 6 (I): CA 55.500 55.500 60.230 -4.731 RESID 6 (I): CB 38.000 38.000 41.556 -3.556 RESID 6 (I): H 8.180 8.180 8.865 -0.685 RESID 7 (T): N 122.800 122.800 125.539 -2.739 RESID 7 (T): HA 5.220 5.220 5.147 0.073 RESID 7 (T): C 169.900 169.900 173.469 -3.569 RESID 7 (T): CA 58.400 58.400 61.185 -2.785 RESID 7 (T): CB 68.700 68.700 69.754 -1.054 RESID 7 (T): H 8.580 8.580 8.601 -0.021 RESID 8 (F): N 124.100 124.100 125.075 -0.975 RESID 8 (F): HA 5.150 5.150 5.488 -0.338 RESID 8 (F): C 172.300 172.300 175.307 -3.007 RESID 8 (F): CA 53.600 53.600 55.210 -1.610 RESID 8 (F): CB 40.100 40.100 41.360 -1.260 RESID 8 (F): H 9.300 9.300 9.426 -0.126 RESID 9 (I): N 122.600 122.600 121.659 0.941 RESID 9 (I): HA 4.580 4.580 4.691 -0.111 RESID 9 (I): C 173.600 173.600 176.108 -2.508 RESID 9 (I): CA 58.200 58.200 61.295 -3.095 RESID 9 (I): CB 34.500 34.500 38.482 -3.982 RESID 9 (I): H 9.150 9.150 8.414 0.736 RESID 10 (L): N 126.500 126.500 125.239 1.261 RESID 10 (L): HA 4.320 4.320 4.673 -0.353 RESID 10 (L): C 176.500 176.500 178.383 -1.883 RESID 10 (L): CA 52.200 52.200 53.435 -1.235 RESID 10 (L): CB 37.500 37.500 42.976 -5.476 RESID 10 (L): H 9.040 9.040 8.962 0.078 RESID 11 (K): N 118.700 118.700 120.456 -1.756 RESID 11 (K): HA 3.960 3.960 4.152 -0.192 RESID 11 (K): C 174.100 174.100 177.014 -2.914 RESID 11 (K): CA 57.400 57.400 59.118 -1.718 RESID 11 (K): CB 28.900 28.900 32.176 -3.276 RESID 11 (K): H 8.610 8.610 8.993 -0.383 RESID 12 (D): N 114.400 114.400 117.642 -3.242 RESID 12 (D): HA 4.520 4.520 4.622 -0.102 RESID 12 (D): C 174.500 174.500 176.908 -2.408 RESID 12 (D): CA 50.400 50.400 53.474 -3.074 RESID 12 (D): CB 37.200 37.200 41.074 -3.874 RESID 12 (D): H 7.660 7.660 7.760 -0.100 RESID 13 (G): N 109.100 109.100 107.004 2.096 RESID 13 (G): C 171.600 171.600 174.166 -2.566 RESID 13 (G): CA 42.400 42.400 45.648 -3.248 RESID 13 (G): H 8.130 8.130 8.126 0.004 RESID 14 (S): N 117.900 117.900 114.421 3.479 RESID 14 (S): HA 4.280 4.280 4.235 0.045 RESID 14 (S): C 169.000 169.000 173.556 -4.556 RESID 14 (S): CA 56.500 56.500 58.178 -1.679 RESID 14 (S): CB 61.000 61.000 64.100 -3.100 RESID 14 (S): H 8.110 8.110 7.845 0.265 RESID 15 (Q): N 116.200 116.200 120.663 -4.463 RESID 15 (Q): HA 5.660 5.660 5.277 0.383 RESID 15 (Q): C 173.500 173.500 176.011 -2.511 RESID 15 (Q): CA 51.700 51.700 54.718 -3.018 RESID 15 (Q): CB 29.000 29.000 31.326 -2.326 RESID 15 (Q): H 8.310 8.310 8.471 -0.161 RESID 16 (K): N 122.700 122.700 125.399 -2.699 RESID 16 (K): HA 4.330 4.330 4.506 -0.176 RESID 16 (K): C 171.300 171.300 174.510 -3.210 RESID 16 (K): CA 51.900 51.900 54.918 -3.018 RESID 16 (K): CB 34.000 34.000 35.539 -1.539 RESID 16 (K): H 8.780 8.780 8.719 0.061 RESID 17 (T): N 120.100 120.100 119.108 0.992 RESID 17 (T): HA 5.220 5.220 4.968 0.252 RESID 17 (T): C 170.500 170.500 173.815 -3.315 RESID 17 (T): CA 58.700 58.700 60.810 -2.110 RESID 17 (T): CB 67.900 67.900 69.917 -2.017 RESID 17 (T): H 8.170 8.170 8.345 -0.175 RESID 18 (Y): N 125.400 125.400 127.529 -2.129 RESID 18 (Y): HA 4.840 4.840 4.764 0.076 RESID 18 (Y): C 173.600 173.600 173.991 -0.391 RESID 18 (Y): CA 53.300 53.300 55.133 -1.833 RESID 18 (Y): CB 39.100 39.100 42.452 -3.352 RESID 18 (Y): H 9.010 9.010 9.053 -0.043 RESID 19 (E): C 174.200 174.200 175.442 -1.242 RESID 19 (E): CA 52.900 52.900 55.603 -2.703 RESID 19 (E): CB 27.300 27.300 30.963 -3.663 RESID 20 (V): N 118.900 118.900 120.230 -1.330 RESID 20 (V): HA 4.840 4.840 4.632 0.208 RESID 20 (V): C 171.200 171.200 174.380 -3.180 RESID 20 (V): CA 56.600 56.600 59.023 -2.423 RESID 20 (V): CB 32.700 32.700 35.327 -2.627 RESID 20 (V): H 9.170 9.170 8.524 0.646 RESID 21 (C): N 117.300 117.300 118.785 -1.485 RESID 21 (C): HA 4.760 4.760 4.701 0.059 RESID 21 (C): C 171.400 171.400 175.430 -4.030 RESID 21 (C): CA 54.900 54.900 57.737 -2.837 RESID 21 (C): CB 27.200 27.200 29.533 -2.333 RESID 21 (C): H 8.690 8.690 8.705 -0.015 RESID 22 (E): N 120.700 120.700 121.368 -0.668 RESID 22 (E): HA 3.410 3.410 4.170 -0.760 RESID 22 (E): C 174.300 174.300 177.182 -2.882 RESID 22 (E): CA 55.100 55.100 58.358 -3.258 RESID 22 (E): CB 26.800 26.800 29.905 -3.105 RESID 22 (E): H 8.530 8.530 8.502 0.028 RESID 23 (G): N 112.300 112.300 114.479 -2.179 RESID 23 (G): C 171.000 171.000 174.767 -3.767 RESID 23 (G): CA 42.400 42.400 45.361 -2.961 RESID 23 (G): H 8.750 8.750 8.700 0.050 RESID 24 (E): N 119.200 119.200 122.571 -3.371 RESID 24 (E): HA 4.330 4.330 4.324 0.006 RESID 24 (E): C 174.400 174.400 176.155 -1.755 RESID 24 (E): CA 54.100 54.100 56.616 -2.516 RESID 24 (E): CB 28.100 28.100 30.065 -1.965 RESID 24 (E): H 7.130 7.130 7.788 -0.658 RESID 25 (T): N 113.600 113.600 118.293 -4.693 RESID 25 (T): HA 5.510 5.510 4.778 0.732 RESID 25 (T): C 173.100 173.100 175.767 -2.667 RESID 25 (T): CA 57.000 57.000 61.446 -4.446 RESID 25 (T): CB 68.700 68.700 70.099 -1.399 RESID 25 (T): H 9.100 9.100 8.572 0.528 RESID 26 (I): N 120.200 120.200 123.990 -3.790 RESID 26 (I): HA 3.630 3.630 3.879 -0.249 RESID 26 (I): C 174.700 174.700 177.673 -2.973 RESID 26 (I): CA 63.700 63.700 64.031 -0.331 RESID 26 (I): CB 33.000 33.000 36.766 -3.766 RESID 26 (I): H 7.860 7.860 7.962 -0.102 RESID 27 (L): N 117.600 117.600 117.492 0.108 RESID 27 (L): HA 3.750 3.750 4.284 -0.534 RESID 27 (L): C 174.000 174.000 178.299 -4.299 RESID 27 (L): CA 54.900 54.900 58.121 -3.221 RESID 27 (L): CB 39.300 39.300 41.355 -2.055 RESID 27 (L): H 6.580 6.580 8.051 -1.471 RESID 28 (D): N 120.000 120.000 121.732 -1.732 RESID 28 (D): HA 4.250 4.250 4.428 -0.178 RESID 28 (D): C 177.900 177.900 178.897 -0.997 RESID 28 (D): CA 55.000 55.000 58.044 -3.044 RESID 28 (D): CB 36.900 36.900 40.517 -3.617 RESID 28 (D): H 7.900 7.900 8.192 -0.292 RESID 29 (I): N 122.200 122.200 120.211 1.989 RESID 29 (I): HA 3.740 3.740 4.020 -0.280 RESID 29 (I): C 175.700 175.700 177.837 -2.137 RESID 29 (I): CA 62.100 62.100 64.629 -2.529 RESID 29 (I): CB 36.500 36.500 37.934 -1.434 RESID 29 (I): H 8.380 8.380 8.406 -0.026 RESID 30 (A): N 122.600 122.600 123.634 -1.034 RESID 30 (A): HA 3.340 3.340 3.698 -0.358 RESID 30 (A): C 177.400 177.400 179.696 -2.296 RESID 30 (A): CA 52.800 52.800 55.527 -2.727 RESID 30 (A): CB 16.800 16.800 18.029 -1.230 RESID 30 (A): H 8.320 8.320 8.210 0.110 RESID 31 (Q): N 115.900 115.900 116.933 -1.033 RESID 31 (Q): HA 4.160 4.160 4.191 -0.031 RESID 31 (Q): C 178.100 178.100 179.556 -1.456 RESID 31 (Q): CA 56.700 56.700 58.097 -1.397 RESID 31 (Q): CB 25.200 25.200 28.743 -3.543 RESID 31 (Q): H 8.630 8.630 8.656 -0.026 RESID 32 (G): N 108.500 108.500 107.585 0.915 RESID 32 (G): C 171.700 171.700 175.353 -3.653 RESID 32 (G): CA 43.200 43.200 46.654 -3.454 RESID 32 (G): H 8.230 8.230 8.430 -0.200 RESID 33 (H): N 115.400 115.400 118.653 -3.253 RESID 33 (H): HA 4.430 4.430 4.671 -0.241 RESID 33 (H): C 170.100 170.100 174.428 -4.328 RESID 33 (H): CA 53.400 53.400 56.319 -2.919 RESID 33 (H): CB 25.500 25.500 30.985 -5.486 RESID 33 (H): H 7.030 7.030 7.910 -0.880 RESID 34 (N): N 114.000 114.000 117.760 -3.760 RESID 34 (N): HA 4.330 4.330 4.340 -0.010 RESID 34 (N): C 172.000 172.000 175.044 -3.044 RESID 34 (N): CA 52.100 52.100 54.273 -2.173 RESID 34 (N): CB 34.000 34.000 36.595 -2.595 RESID 34 (N): H 7.680 7.680 7.965 -0.285 RESID 35 (L): N 115.700 115.700 119.958 -4.258 RESID 35 (L): HA 4.250 4.250 4.224 0.026 RESID 35 (L): C 174.900 174.900 177.116 -2.216 RESID 35 (L): CA 51.300 51.300 55.353 -4.053 RESID 35 (L): CB 39.200 39.200 42.193 -2.993 RESID 35 (L): H 7.970 7.970 7.871 0.099 RESID 36 (D): N 120.200 120.200 125.112 -4.912 RESID 36 (D): HA 4.430 4.430 4.641 -0.211 RESID 36 (D): C 171.100 171.100 174.906 -3.806 RESID 36 (D): CA 51.000 51.000 53.920 -2.920 RESID 36 (D): CB 36.200 36.200 40.226 -4.026 RESID 36 (D): H 8.580 8.580 8.545 0.035 RESID 37 (M): N 123.000 123.000 120.476 2.524 RESID 37 (M): HA 4.280 4.280 4.831 -0.551 RESID 37 (M): C 171.200 171.200 174.379 -3.179 RESID 37 (M): CA 52.800 52.800 54.472 -1.672 RESID 37 (M): CB 33.000 33.000 35.417 -2.417 RESID 37 (M): H 7.690 7.690 7.520 0.170 RESID 38 (E): N 126.800 126.800 123.647 3.153 RESID 38 (E): HA 4.290 4.290 4.445 -0.155 RESID 38 (E): C 174.300 174.300 175.055 -0.755 RESID 38 (E): CA 53.200 53.200 56.161 -2.961 RESID 38 (E): CB 29.400 29.400 29.352 0.049 RESID 38 (E): H 8.940 8.940 8.863 0.077 RESID 39 (G): N 112.500 112.500 111.288 1.212 RESID 39 (G): C 171.100 171.100 172.875 -1.775 RESID 39 (G): CA 42.400 42.400 45.328 -2.928 RESID 40 (A): N 120.600 120.600 123.438 -2.838 RESID 51 (H): C 170.700 170.700 174.291 -3.591 RESID 51 (H): CA 52.800 52.800 55.107 -2.307 RESID 51 (H): CB 27.700 27.700 29.702 -2.002 RESID 52 (V): N 119.100 119.100 125.607 -6.507 RESID 52 (V): HA 4.610 4.610 4.978 -0.368 RESID 52 (V): C 170.100 170.100 174.266 -4.166 RESID 52 (V): CA 56.700 56.700 58.920 -2.220 RESID 52 (V): CB 33.800 33.800 34.834 -1.034 RESID 52 (V): H 9.400 9.400 8.589 0.811 RESID 53 (I): N 121.900 121.900 120.080 1.820 RESID 53 (I): HA 4.010 4.010 4.661 -0.651 RESID 53 (I): C 174.400 174.400 173.595 0.805 RESID 53 (I): CA 58.700 58.700 58.536 0.164 RESID 53 (I): CB 36.300 36.300 41.943 -5.643 RESID 53 (I): H 8.690 8.690 7.958 0.732 RESID 54 (V): N 129.700 129.700 124.013 5.687 RESID 54 (V): HA 3.870 3.870 4.685 -0.815 RESID 54 (V): C 172.500 172.500 175.076 -2.576 RESID 54 (V): CA 60.900 60.900 59.791 1.109 RESID 54 (V): CB 29.600 29.600 34.577 -4.977 RESID 54 (V): H 8.320 8.320 8.514 -0.194 RESID 55 (D): N 129.000 129.000 127.489 1.511 RESID 55 (D): HA 4.590 4.590 4.670 -0.080 RESID 55 (D): C 173.700 173.700 175.221 -1.521 RESID 55 (D): CA 50.700 50.700 53.481 -2.781 RESID 55 (D): CB 40.500 40.500 42.002 -1.502 RESID 55 (D): H 8.150 8.150 8.101 0.049 RESID 56 (P): HA 4.170 4.170 4.344 -0.174 RESID 56 (P): C 174.900 174.900 177.538 -2.638 RESID 56 (P): CA 63.000 63.000 64.766 -1.766 RESID 56 (P): CB 29.400 29.400 31.792 -2.392 RESID 57 (D): N 117.200 117.200 118.243 -1.043 RESID 57 (D): HA 4.370 4.370 4.380 -0.010 RESID 57 (D): C 174.100 174.100 177.065 -2.965 RESID 57 (D): CA 53.700 53.700 56.618 -2.918 RESID 57 (D): CB 36.800 36.800 40.842 -4.042 RESID 57 (D): H 9.110 9.110 8.488 0.622 RESID 58 (Y): N 115.700 115.700 116.797 -1.097 RESID 58 (Y): HA 4.360 4.360 4.415 -0.055 RESID 58 (Y): C 173.200 173.200 177.959 -4.759 RESID 58 (Y): CA 56.700 56.700 59.952 -3.252 RESID 58 (Y): CB 38.900 38.900 39.171 -0.271 RESID 58 (Y): H 8.200 8.200 7.705 0.495 RESID 59 (Y): N 119.800 119.800 121.194 -1.394 RESID 59 (Y): HA 3.780 3.780 4.187 -0.407 RESID 59 (Y): CA 60.100 60.100 59.691 0.408 RESID 59 (Y): CB 36.400 36.400 38.076 -1.676 RESID 59 (Y): H 7.420 7.420 8.234 -0.814 RESID 60 (D): N 115.300 115.300 119.095 -3.795 RESID 60 (D): HA 4.360 4.360 4.431 -0.071 RESID 60 (D): C 173.100 173.100 176.595 -3.495 RESID 60 (D): CA 53.400 53.400 56.055 -2.655 RESID 60 (D): CB 37.500 37.500 40.602 -3.102 RESID 60 (D): H 8.450 8.450 8.477 -0.027 RESID 61 (A): N 120.100 120.100 120.387 -0.287 RESID 61 (A): HA 4.180 4.180 4.499 -0.319 RESID 61 (A): C 175.000 175.000 176.936 -1.936 RESID 61 (A): CA 49.300 49.300 51.874 -2.574 RESID 61 (A): CB 16.200 16.200 20.102 -3.902 RESID 61 (A): H 7.310 7.310 7.438 -0.128 RESID 62 (L): N 118.000 118.000 120.339 -2.339 RESID 62 (L): HA 4.290 4.290 4.695 -0.405 RESID 62 (L): C 171.800 171.800 174.483 -2.683 RESID 62 (L): CA 50.100 50.100 52.189 -2.089 RESID 62 (L): CB 38.700 38.700 43.084 -4.384 RESID 62 (L): H 6.780 6.780 7.441 -0.661 RESID 63 (P): HA 4.320 4.320 4.560 -0.240 RESID 63 (P): C 173.500 173.500 176.038 -2.538 RESID 63 (P): CA 59.700 59.700 61.969 -2.269 RESID 63 (P): CB 28.500 28.500 32.488 -3.988 RESID 64 (E): N 124.200 124.200 119.261 4.939 RESID 64 (E): HA 4.180 4.180 4.568 -0.388 RESID 64 (E): C 172.300 172.300 175.331 -3.031 RESID 64 (E): CA 52.500 52.500 54.319 -1.819 RESID 64 (E): CB 25.800 25.800 30.416 -4.616 RESID 64 (E): H 8.550 8.550 8.388 0.162 RESID 65 (P): HA 4.200 4.200 4.641 -0.441 RESID 65 (P): C 174.600 174.600 176.247 -1.647 RESID 65 (P): CA 60.600 60.600 62.289 -1.689 RESID 65 (P): CB 28.500 28.500 32.818 -4.317 RESID 66 (E): N 123.000 123.000 119.121 3.879 RESID 66 (E): HA 4.330 4.330 4.126 0.204 RESID 66 (E): C 174.200 174.200 177.227 -3.027 RESID 66 (E): CA 52.500 52.500 56.922 -4.422 RESID 66 (E): CB 27.300 27.300 30.435 -3.135 RESID 66 (E): H 8.950 8.950 8.609 0.341 RESID 67 (D): N 120.500 120.500 120.219 0.281 RESID 67 (D): HA 4.240 4.240 4.647 -0.407 RESID 67 (D): C 174.900 174.900 177.255 -2.355 RESID 67 (D): CA 55.400 55.400 56.394 -0.994 RESID 67 (D): CB 37.500 37.500 40.950 -3.450 RESID 67 (D): H 8.710 8.710 8.765 -0.055 RESID 68 (D): N 116.700 116.700 116.986 -0.286 RESID 68 (D): HA 4.240 4.240 4.617 -0.377 RESID 68 (D): C 175.500 175.500 177.501 -2.001 RESID 68 (D): CA 54.300 54.300 55.929 -1.629 RESID 68 (D): CB 36.500 36.500 40.997 -4.497 RESID 68 (D): H 8.430 8.430 8.300 0.130 RESID 69 (E): N 122.700 122.700 119.214 3.486 RESID 69 (E): HA 4.150 4.150 4.205 -0.055 RESID 69 (E): C 175.200 175.200 178.864 -3.664 RESID 69 (E): CA 56.200 56.200 58.833 -2.633 RESID 69 (E): CB 26.000 26.000 30.049 -4.049 RESID 69 (E): H 7.390 7.390 7.764 -0.374 RESID 70 (N): N 118.600 118.600 118.098 0.502 RESID 70 (N): HA 4.360 4.360 4.485 -0.125 RESID 70 (N): C 175.200 175.200 176.516 -1.316 RESID 70 (N): CA 53.700 53.700 55.598 -1.898 RESID 70 (N): CB 34.800 34.800 37.645 -2.845 RESID 70 (N): H 8.010 8.010 8.691 -0.681 RESID 71 (D): N 119.300 119.300 120.068 -0.768 RESID 71 (D): HA 4.250 4.250 4.500 -0.250 RESID 71 (D): C 176.000 176.000 177.751 -1.751 RESID 71 (D): CA 54.600 54.600 56.727 -2.127 RESID 71 (D): CB 37.200 37.200 40.898 -3.698 RESID 71 (D): H 8.250 8.250 8.198 0.052 RESID 72 (M): N 117.400 117.400 117.559 -0.159 RESID 72 (M): HA 4.370 4.370 4.184 0.186 RESID 72 (M): C 177.800 177.800 178.268 -0.468 RESID 72 (M): CA 53.700 53.700 57.950 -4.250 RESID 72 (M): CB 32.400 32.400 32.084 0.316 RESID 72 (M): H 7.240 7.240 7.703 -0.463 RESID 73 (L): N 122.600 122.600 118.864 3.736 RESID 73 (L): HA 3.760 3.760 4.483 -0.723 RESID 73 (L): C 175.700 175.700 179.599 -3.899 RESID 73 (L): CA 54.900 54.900 56.629 -1.729 RESID 73 (L): CB 38.100 38.100 41.882 -3.782 RESID 73 (L): H 8.680 8.680 7.314 1.366 RESID 74 (D): N 115.500 115.500 119.801 -4.301 RESID 74 (D): HA 4.340 4.340 4.273 0.067 RESID 74 (D): C 174.700 174.700 177.891 -3.191 RESID 74 (D): CA 54.300 54.300 56.971 -2.671 RESID 74 (D): CB 38.200 38.200 40.860 -2.660 RESID 74 (D): H 7.490 7.490 7.703 -0.213 RESID 75 (L): N 116.300 116.300 117.341 -1.041 RESID 75 (L): HA 4.300 4.300 4.196 0.104 RESID 75 (L): C 174.500 174.500 176.862 -2.362 RESID 75 (L): CA 51.300 51.300 55.445 -4.145 RESID 75 (L): CB 39.600 39.600 41.836 -2.236 RESID 75 (L): H 6.980 6.980 7.314 -0.334 RESID 76 (A): N 123.900 123.900 120.637 3.263 RESID 76 (A): HA 4.100 4.100 4.307 -0.207 RESID 76 (A): C 174.500 174.500 176.576 -2.076 RESID 76 (A): CA 49.500 49.500 50.997 -1.497 RESID 76 (A): CB 15.400 15.400 19.978 -4.578 RESID 76 (A): H 7.690 7.690 7.404 0.286 RESID 77 (Y): N 122.100 122.100 120.982 1.118 RESID 77 (Y): HA 4.430 4.430 4.255 0.175 RESID 77 (Y): C 174.400 174.400 176.743 -2.343 RESID 77 (Y): CA 54.900 54.900 59.460 -4.560 RESID 77 (Y): CB 35.700 35.700 39.093 -3.393 RESID 77 (Y): H 8.040 8.040 8.818 -0.778 RESID 78 (G): N 114.000 114.000 114.873 -0.873 RESID 78 (G): C 171.700 171.700 173.997 -2.297 RESID 78 (G): CA 43.800 43.800 44.822 -1.022 RESID 78 (G): H 8.460 8.460 8.259 0.201 RESID 79 (L): N 119.000 119.000 120.805 -1.805 RESID 79 (L): HA 3.790 3.790 4.307 -0.517 RESID 79 (L): C 173.900 173.900 177.178 -3.278 RESID 79 (L): CA 54.000 54.000 55.477 -1.477 RESID 79 (L): CB 39.900 39.900 42.455 -2.554 RESID 79 (L): H 7.110 7.110 7.856 -0.746 RESID 80 (T): N 118.200 118.200 122.089 -3.889 RESID 80 (T): HA 4.860 4.860 4.478 0.382 RESID 80 (T): C 173.300 173.300 175.552 -2.252 RESID 80 (T): CA 57.600 57.600 60.902 -3.302 RESID 80 (T): CB 71.000 71.000 69.980 1.020 RESID 80 (T): H 9.220 9.220 8.483 0.737 RESID 81 (E): N 118.000 118.000 121.143 -3.143 RESID 81 (E): HA 4.110 4.110 4.262 -0.152 RESID 81 (E): C 173.900 173.900 176.484 -2.584 RESID 81 (E): CA 55.400 55.400 58.354 -2.954 RESID 81 (E): CB 26.700 26.700 28.915 -2.215 RESID 81 (E): H 9.040 9.040 8.789 0.251 RESID 82 (T): N 106.500 106.500 109.162 -2.662 RESID 82 (T): HA 3.950 3.950 3.571 0.379 RESID 82 (T): C 171.700 171.700 173.715 -2.015 RESID 82 (T): CA 56.800 56.800 59.762 -2.962 RESID 82 (T): CB 63.800 63.800 68.119 -4.319 RESID 82 (T): H 7.670 7.670 7.531 0.139 RESID 83 (S): N 121.400 121.400 118.723 2.677 RESID 83 (S): HA 5.080 5.080 4.323 0.757 RESID 83 (S): C 170.900 170.900 173.402 -2.502 RESID 83 (S): CA 59.000 59.000 59.671 -0.671 RESID 83 (S): CB 61.700 61.700 63.928 -2.228 RESID 83 (S): H 6.940 6.940 7.839 -0.899 RESID 84 (R): N 119.000 119.000 122.623 -3.623 RESID 84 (R): HA 4.870 4.870 4.798 0.072 RESID 84 (R): C 172.400 172.400 174.046 -1.646 RESID 84 (R): CA 49.300 49.300 54.752 -5.452 RESID 84 (R): CB 32.400 32.400 34.847 -2.447 RESID 84 (R): H 9.300 9.300 8.908 0.392 RESID 85 (L): N 120.600 120.600 116.800 3.800 RESID 85 (L): HA 3.780 3.780 5.722 -1.942 RESID 85 (L): CA 53.700 53.700 52.890 0.810 RESID 85 (L): CB 40.000 40.000 46.407 -6.407 RESID 85 (L): H 9.430 9.430 8.565 0.865 RESID 88 (Q): HA 4.430 4.430 4.270 0.160 RESID 88 (Q): C 172.500 172.500 175.466 -2.966 RESID 88 (Q): CA 51.000 51.000 57.080 -6.080 RESID 88 (Q): CB 27.000 27.000 29.451 -2.451 RESID 89 (I): N 118.700 118.700 121.418 -2.718 RESID 89 (I): HA 4.200 4.200 4.247 -0.047 RESID 89 (I): C 171.000 171.000 174.046 -3.046 RESID 89 (I): CA 57.000 57.000 60.007 -3.007 RESID 89 (I): CB 36.300 36.300 38.980 -2.680 RESID 89 (I): H 6.960 6.960 7.979 -1.019 RESID 90 (K): N 124.100 124.100 126.253 -2.153 RESID 90 (K): HA 4.450 4.450 5.116 -0.666 RESID 90 (K): C 173.500 173.500 175.376 -1.876 RESID 90 (K): CA 51.500 51.500 53.514 -2.014 RESID 90 (K): CB 31.900 31.900 34.733 -2.833 RESID 90 (K): H 8.320 8.320 8.142 0.178 RESID 91 (M): N 118.300 118.300 120.455 -2.155 RESID 91 (M): HA 4.330 4.330 4.742 -0.412 RESID 91 (M): C 174.300 174.300 176.063 -1.763 RESID 91 (M): CA 51.800 51.800 54.178 -2.378 RESID 91 (M): CB 27.200 27.200 32.313 -5.113 RESID 91 (M): H 8.620 8.620 8.441 0.179 RESID 92 (S): N 116.600 116.600 116.970 -0.370 RESID 92 (S): HA 4.610 4.610 4.928 -0.318 RESID 92 (S): C 171.300 171.300 175.318 -4.018 RESID 92 (S): CA 54.000 54.000 56.290 -2.290 RESID 92 (S): CB 63.700 63.700 65.979 -2.279 RESID 92 (S): H 6.980 6.980 8.320 -1.340 RESID 93 (K): N 121.700 121.700 120.074 1.626 RESID 93 (K): HA 3.970 3.970 4.123 -0.153 RESID 93 (K): C 175.200 175.200 177.384 -2.184 RESID 93 (K): CA 56.700 56.700 58.728 -2.028 RESID 93 (K): CB 29.100 29.100 31.812 -2.712 RESID 93 (K): H 9.270 9.270 8.955 0.315 RESID 94 (D): N 116.600 116.600 120.196 -3.596 RESID 94 (D): HA 4.360 4.360 4.575 -0.215 RESID 94 (D): C 174.300 174.300 177.484 -3.184 RESID 94 (D): CA 53.700 53.700 56.294 -2.595 RESID 94 (D): CB 37.900 37.900 41.301 -3.401 RESID 94 (D): H 8.040 8.040 7.689 0.351 RESID 95 (I): N 108.900 108.900 112.965 -4.065 RESID 95 (I): HA 4.660 4.660 4.442 0.218 RESID 95 (I): C 170.600 170.600 175.047 -4.447 RESID 95 (I): CA 57.300 57.300 60.648 -3.348 RESID 95 (I): CB 35.200 35.200 38.649 -3.449 RESID 95 (I): H 7.280 7.280 7.490 -0.210 RESID 96 (D): N 119.700 119.700 122.048 -2.348 RESID 96 (D): HA 4.180 4.180 4.381 -0.201 RESID 96 (D): C 174.900 174.900 176.632 -1.732 RESID 96 (D): CA 53.700 53.700 55.125 -1.425 RESID 96 (D): CB 39.000 39.000 39.832 -0.832 RESID 96 (D): H 6.960 6.960 7.880 -0.920 RESID 97 (G): N 118.500 118.500 114.085 4.415 RESID 97 (G): C 170.500 170.500 173.695 -3.195 RESID 97 (G): CA 42.300 42.300 44.459 -2.159 RESID 97 (G): H 9.260 9.260 8.373 0.887 RESID 98 (I): N 121.300 121.300 121.315 -0.015 RESID 98 (I): HA 4.600 4.600 2.243 2.357 RESID 98 (I): CA 58.600 58.600 61.502 -2.902 RESID 98 (I): CB 34.700 34.700 38.705 -4.005 RESID 98 (I): H 7.660 7.660 7.901 -0.241 RESID 99 (R): HA 5.350 5.350 5.127 0.223 RESID 99 (R): C 172.200 172.200 175.355 -3.155 RESID 99 (R): CA 50.100 50.100 54.387 -4.287 RESID 99 (R): CB 30.500 30.500 32.988 -2.488 RESID 100 (V): N 115.100 115.100 115.741 -0.641 RESID 100 (V): HA 4.820 4.820 4.988 -0.168 RESID 100 (V): C 169.600 169.600 173.446 -3.846 RESID 100 (V): CA 55.200 55.200 59.813 -4.613 RESID 100 (V): CB 32.100 32.100 36.233 -4.133 RESID 100 (V): H 8.440 8.440 8.828 -0.388 RESID 101 (A): N 123.500 123.500 122.750 0.750 RESID 101 (A): HA 5.310 5.310 4.773 0.537 RESID 101 (A): C 174.400 174.400 175.523 -1.123 RESID 101 (A): CA 47.000 47.000 50.217 -3.217 RESID 101 (A): CB 18.800 18.800 20.721 -1.921 RESID 101 (A): H 9.070 9.070 8.624 0.446 RESID 102 (L): N 120.600 120.600 125.569 -4.969 RESID 102 (L): HA 4.570 4.570 4.952 -0.382 RESID 102 (L): C 171.900 171.900 174.954 -3.054 RESID 102 (L): CA 53.000 53.000 51.597 1.403 RESID 102 (L): CB 37.900 37.900 45.139 -7.239 RESID 102 (L): H 8.230 8.230 7.991 0.239 RESID 103 (P): HA 4.290 4.290 4.771 -0.481 RESID 103 (P): C 173.400 173.400 175.723 -2.323 RESID 103 (P): CA 59.600 59.600 62.058 -2.458 RESID 103 (P): CB 29.200 29.200 33.185 -3.985 RESID 104 (Q): N 122.000 122.000 116.439 5.561 RESID 105 (M): C 172.800 172.800 175.446 -2.646 RESID 105 (M): CA 52.200 52.200 53.400 -1.200 RESID 105 (M): CB 31.300 31.300 31.656 -0.356 RESID 106 (T): N 114.500 114.500 118.939 -4.439 RESID 106 (T): HA 4.370 4.370 4.509 -0.139 RESID 106 (T): C 170.700 170.700 175.356 -4.656 RESID 106 (T): CA 58.500 58.500 62.202 -3.702 RESID 106 (T): CB 67.900 67.900 70.005 -2.106 RESID 106 (T): H 8.220 8.220 9.003 -0.783 RESID 107 (R): N 122.800 122.800 127.449 -4.649 RESID 107 (R): HA 4.240 4.240 4.322 -0.082 RESID 107 (R): C 172.400 172.400 175.465 -3.065 RESID 107 (R): CA 53.000 53.000 55.049 -2.049 RESID 107 (R): CB 27.100 27.100 28.969 -1.869 RESID 107 (R): H 8.220 8.220 8.431 -0.211 RESID 108 (N): N 121.900 121.900 118.580 3.320 RESID 108 (N): HA 4.420 4.420 4.590 -0.170 RESID 108 (N): C 174.200 174.200 175.349 -1.149 RESID 108 (N): CA 51.800 51.800 54.280 -2.480 RESID 108 (N): CB 36.400 36.400 39.500 -3.100 RESID 108 (N): H 8.320 8.320 7.927 0.393 RESID 109 (V): N 121.200 121.200 123.260 -2.060 RESID 109 (V): C 173.000 173.000 174.763 -1.763 RESID 109 (V): CA 60.400 60.400 63.147 -2.747 RESID 109 (V): CB 30.400 30.400 32.668 -2.268 RESID 109 (V): H 8.450 8.450 8.414 0.036 RESID 110 (N): N 121.200 121.200 118.464 2.736 RESID 110 (N): C 172.100 172.100 174.171 -2.071 RESID 110 (N): CA 50.400 50.400 52.485 -2.085 RESID 110 (N): CB 36.200 36.200 40.099 -3.899 RESID 111 (N): N 119.500 119.500 118.677 0.823 RESID 111 (N): C 172.200 172.200 174.894 -2.694 RESID 111 (N): CA 50.700 50.700 54.296 -3.596 RESID 111 (N): CB 36.200 36.200 38.756 -2.556 RESID 112 (N): N 118.800 118.800 117.390 1.410 RESID 112 (N): HA 4.580 4.580 4.822 -0.242 RESID 112 (N): C 172.000 172.000 173.231 -1.231 RESID 112 (N): CA 50.600 50.600 52.633 -2.033 RESID 112 (N): CB 36.300 36.300 40.093 -3.793 RESID 113 (D): N 120.000 120.000 121.191 -1.191 RESID 113 (D): HA 4.440 4.440 4.830 -0.390 RESID 113 (D): C 173.000 173.000 175.957 -2.957 RESID 113 (D): CA 51.600 51.600 53.703 -2.103 RESID 113 (D): CB 38.100 38.100 41.934 -3.834 RESID 113 (D): H 8.060 8.060 8.191 -0.131 RESID 114 (F): N 120.000 120.000 120.731 -0.731 RESID 114 (F): HA 4.610 4.610 4.296 0.314 RESID 114 (F): C 172.300 172.300 175.405 -3.105 RESID 114 (F): CA 54.900 54.900 58.271 -3.371 RESID 114 (F): CB 36.500 36.500 39.021 -2.521 RESID 114 (F): H 8.000 8.000 8.239 -0.239 N HA C CA CB H RESID 3 (E): 0.828 -0.207 -3.016 -1.896 -4.427 0.261 RESID 4 (L): 4.624 -0.256 -2.104 -2.454 -4.513 0.561 RESID 5 (K): 1.239 0.077 -2.959 -2.328 -3.714 0.314 RESID 6 (I): -3.876 -0.245 -3.401 -4.731 -3.556 -0.685 RESID 7 (T): -2.739 0.073 -3.569 -2.785 -1.054 -0.021 RESID 8 (F): -0.975 -0.338 -3.007 -1.610 -1.260 -0.126 RESID 9 (I): 0.941 -0.111 -2.508 -3.095 -3.982 0.736 RESID 10 (L): 1.261 -0.353 -1.883 -1.235 -5.476 0.078 RESID 11 (K): -1.756 -0.192 -2.914 -1.718 -3.276 -0.383 RESID 12 (D): -3.242 -0.102 -2.408 -3.074 -3.874 -0.100 RESID 13 (G): 2.096 ----- -2.566 -3.248 ----- 0.004 RESID 14 (S): 3.479 0.045 -4.556 -1.679 -3.100 0.265 RESID 15 (Q): -4.463 0.383 -2.511 -3.018 -2.326 -0.161 RESID 16 (K): -2.699 -0.176 -3.210 -3.018 -1.539 0.061 RESID 17 (T): 0.992 0.252 -3.315 -2.110 -2.017 -0.175 RESID 18 (Y): -2.129 0.076 -0.391 -1.833 -3.352 -0.043 RESID 19 (E): ----- ----- -1.242 -2.703 -3.663 ----- RESID 20 (V): -1.330 0.208 -3.180 -2.423 -2.627 0.646 RESID 21 (C): -1.485 0.059 -4.030 -2.837 -2.333 -0.015 RESID 22 (E): -0.668 -0.760 -2.882 -3.258 -3.105 0.028 RESID 23 (G): -2.179 ----- -3.767 -2.961 ----- 0.050 RESID 24 (E): -3.371 0.006 -1.755 -2.516 -1.965 -0.658 RESID 25 (T): -4.693 0.732 -2.667 -4.446 -1.399 0.528 RESID 26 (I): -3.790 -0.249 -2.973 -0.331 -3.766 -0.102 RESID 27 (L): 0.108 -0.534 -4.299 -3.221 -2.055 -1.471 RESID 28 (D): -1.732 -0.178 -0.997 -3.044 -3.617 -0.292 RESID 29 (I): 1.989 -0.280 -2.137 -2.529 -1.434 -0.026 RESID 30 (A): -1.034 -0.358 -2.296 -2.727 -1.230 0.110 RESID 31 (Q): -1.033 -0.031 -1.456 -1.397 -3.543 -0.026 RESID 32 (G): 0.915 ----- -3.653 -3.454 ----- -0.200 RESID 33 (H): -3.253 -0.241 -4.328 -2.919 -5.486 -0.880 RESID 34 (N): -3.760 -0.010 -3.044 -2.173 -2.595 -0.285 RESID 35 (L): -4.258 0.026 -2.216 -4.053 -2.993 0.099 RESID 36 (D): -4.912 -0.211 -3.806 -2.920 -4.026 0.035 RESID 37 (M): 2.524 -0.551 -3.179 -1.672 -2.417 0.170 RESID 38 (E): 3.153 -0.155 -0.755 -2.961 0.049 0.077 RESID 39 (G): 1.212 ----- -1.775 -2.928 ----- ----- RESID 40 (A): -2.838 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -3.591 -2.307 -2.002 ----- RESID 52 (V): -6.507 -0.368 -4.166 -2.220 -1.034 0.811 RESID 53 (I): 1.820 -0.651 0.805 0.164 -5.643 0.732 RESID 54 (V): 5.687 -0.815 -2.576 1.109 -4.977 -0.194 RESID 55 (D): 1.511 -0.080 -1.521 -2.781 -1.502 0.049 RESID 56 (P): ----- -0.174 -2.638 -1.766 -2.392 ----- RESID 57 (D): -1.043 -0.010 -2.965 -2.918 -4.042 0.622 RESID 58 (Y): -1.097 -0.055 -4.759 -3.252 -0.271 0.495 RESID 59 (Y): -1.394 -0.407 ----- 0.408 -1.676 -0.814 RESID 60 (D): -3.795 -0.071 -3.495 -2.655 -3.102 -0.027 RESID 61 (A): -0.287 -0.319 -1.936 -2.574 -3.902 -0.128 RESID 62 (L): -2.339 -0.405 -2.683 -2.089 -4.384 -0.661 RESID 63 (P): ----- -0.240 -2.538 -2.269 -3.988 ----- RESID 64 (E): 4.939 -0.388 -3.031 -1.819 -4.616 0.162 RESID 65 (P): ----- -0.441 -1.647 -1.689 -4.317 ----- RESID 66 (E): 3.879 0.204 -3.027 -4.422 -3.135 0.341 RESID 67 (D): 0.281 -0.407 -2.355 -0.994 -3.450 -0.055 RESID 68 (D): -0.286 -0.377 -2.001 -1.629 -4.497 0.130 RESID 69 (E): 3.486 -0.055 -3.664 -2.633 -4.049 -0.374 RESID 70 (N): 0.502 -0.125 -1.316 -1.898 -2.845 -0.681 RESID 71 (D): -0.768 -0.250 -1.751 -2.127 -3.698 0.052 RESID 72 (M): -0.159 0.186 -0.468 -4.250 0.316 -0.463 RESID 73 (L): 3.736 -0.723 -3.899 -1.729 -3.782 1.366 RESID 74 (D): -4.301 0.067 -3.191 -2.671 -2.660 -0.213 RESID 75 (L): -1.041 0.104 -2.362 -4.145 -2.236 -0.334 RESID 76 (A): 3.263 -0.207 -2.076 -1.497 -4.578 0.286 RESID 77 (Y): 1.118 0.175 -2.343 -4.560 -3.393 -0.778 RESID 78 (G): -0.873 ----- -2.297 -1.022 ----- 0.201 RESID 79 (L): -1.805 -0.517 -3.278 -1.477 -2.554 -0.746 RESID 80 (T): -3.889 0.382 -2.252 -3.302 1.020 0.737 RESID 81 (E): -3.143 -0.152 -2.584 -2.954 -2.215 0.251 RESID 82 (T): -2.662 0.379 -2.015 -2.962 -4.319 0.139 RESID 83 (S): 2.677 0.757 -2.502 -0.671 -2.228 -0.899 RESID 84 (R): -3.623 0.072 -1.646 -5.452 -2.447 0.392 RESID 85 (L): 3.800 -1.942 ----- 0.810 -6.407 0.865 RESID 88 (Q): ----- 0.160 -2.966 -6.080 -2.451 ----- RESID 89 (I): -2.718 -0.047 -3.046 -3.007 -2.680 -1.019 RESID 90 (K): -2.153 -0.666 -1.876 -2.014 -2.833 0.178 RESID 91 (M): -2.155 -0.412 -1.763 -2.378 -5.113 0.179 RESID 92 (S): -0.370 -0.318 -4.018 -2.290 -2.279 -1.340 RESID 93 (K): 1.626 -0.153 -2.184 -2.028 -2.712 0.315 RESID 94 (D): -3.596 -0.215 -3.184 -2.595 -3.401 0.351 RESID 95 (I): -4.065 0.218 -4.447 -3.348 -3.449 -0.210 RESID 96 (D): -2.348 -0.201 -1.732 -1.425 -0.832 -0.920 RESID 97 (G): 4.415 ----- -3.195 -2.159 ----- 0.887 RESID 98 (I): -0.015 2.357 ----- -2.902 -4.005 -0.241 RESID 99 (R): ----- 0.223 -3.155 -4.287 -2.488 ----- RESID 100 (V): -0.641 -0.168 -3.846 -4.613 -4.133 -0.388 RESID 101 (A): 0.750 0.537 -1.123 -3.217 -1.921 0.446 RESID 102 (L): -4.969 -0.382 -3.054 1.403 -7.239 0.239 RESID 103 (P): ----- -0.481 -2.323 -2.458 -3.985 ----- RESID 104 (Q): 5.561 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -2.646 -1.200 -0.356 ----- RESID 106 (T): -4.439 -0.139 -4.656 -3.702 -2.106 -0.783 RESID 107 (R): -4.649 -0.082 -3.065 -2.049 -1.869 -0.211 RESID 108 (N): 3.320 -0.170 -1.149 -2.480 -3.100 0.393 RESID 109 (V): -2.060 ----- -1.763 -2.747 -2.268 0.036 RESID 110 (N): 2.736 ----- -2.071 -2.085 -3.899 ----- RESID 111 (N): 0.823 ----- -2.694 -3.596 -2.556 ----- RESID 112 (N): 1.410 -0.242 -1.231 -2.033 -3.793 ----- RESID 113 (D): -1.191 -0.390 -2.957 -2.103 -3.834 -0.131 RESID 114 (F): -0.731 0.314 -3.105 -3.371 -2.521 -0.239 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 91 Average Difference: 0.600 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 95 Average Difference: 0.102 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 2.807 ppm Count: 96 Average Difference: 2.623 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 2.764 ppm Count: 99 Average Difference: 2.474 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 3.326 ppm Count: 93 Average Difference: 3.011 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 85 Average Difference: 0.033 +/- 0.510 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.050 0.190 RESID 2 (E): C 173.400 173.400 174.838 -1.438 RESID 2 (E): CA 53.600 53.600 57.081 -3.482 RESID 2 (E): CB 27.000 27.000 29.792 -2.792 RESID 3 (E): N 121.100 121.100 118.307 2.793 RESID 3 (E): HA 4.380 4.380 4.519 -0.139 RESID 3 (E): C 173.000 173.000 175.331 -2.331 RESID 3 (E): CA 54.400 54.400 55.651 -1.251 RESID 3 (E): CB 27.100 27.100 31.539 -4.439 RESID 3 (E): H 8.510 8.510 7.882 0.628 RESID 4 (L): N 122.500 122.500 124.181 -1.681 RESID 4 (L): HA 4.550 4.550 4.762 -0.212 RESID 4 (L): C 173.000 173.000 175.582 -2.582 RESID 4 (L): CA 50.500 50.500 53.600 -3.100 RESID 4 (L): CB 41.700 41.700 45.773 -4.073 RESID 4 (L): H 8.470 8.470 8.576 -0.106 RESID 5 (K): N 119.200 119.200 119.739 -0.539 RESID 5 (K): HA 5.420 5.420 5.393 0.027 RESID 5 (K): C 172.300 172.300 175.433 -3.133 RESID 5 (K): CA 52.300 52.300 54.798 -2.498 RESID 5 (K): CB 33.000 33.000 35.210 -2.210 RESID 5 (K): H 8.580 8.580 8.347 0.233 RESID 6 (I): N 116.900 116.900 120.813 -3.913 RESID 6 (I): HA 4.110 4.110 4.354 -0.244 RESID 6 (I): C 169.800 169.800 173.249 -3.449 RESID 6 (I): CA 55.500 55.500 59.781 -4.281 RESID 6 (I): CB 38.000 38.000 41.640 -3.640 RESID 6 (I): H 8.180 8.180 8.923 -0.743 RESID 7 (T): N 122.800 122.800 125.125 -2.325 RESID 7 (T): HA 5.220 5.220 5.042 0.178 RESID 7 (T): C 169.900 169.900 173.531 -3.631 RESID 7 (T): CA 58.400 58.400 61.231 -2.831 RESID 7 (T): CB 68.700 68.700 69.605 -0.905 RESID 7 (T): H 8.580 8.580 8.530 0.050 RESID 8 (F): N 124.100 124.100 124.070 0.030 RESID 8 (F): HA 5.150 5.150 5.588 -0.438 RESID 8 (F): C 172.300 172.300 175.157 -2.857 RESID 8 (F): CA 53.600 53.600 55.354 -1.754 RESID 8 (F): CB 40.100 40.100 42.354 -2.254 RESID 8 (F): H 9.300 9.300 9.277 0.023 RESID 9 (I): N 122.600 122.600 121.171 1.429 RESID 9 (I): HA 4.580 4.580 4.563 0.017 RESID 9 (I): C 173.600 173.600 176.036 -2.436 RESID 9 (I): CA 58.200 58.200 61.056 -2.856 RESID 9 (I): CB 34.500 34.500 38.265 -3.765 RESID 9 (I): H 9.150 9.150 8.112 1.038 RESID 10 (L): N 126.500 126.500 125.279 1.221 RESID 10 (L): HA 4.320 4.320 4.513 -0.193 RESID 10 (L): C 176.500 176.500 178.877 -2.377 RESID 10 (L): CA 52.200 52.200 54.803 -2.603 RESID 10 (L): CB 37.500 37.500 42.523 -5.023 RESID 10 (L): H 9.040 9.040 8.853 0.187 RESID 11 (K): N 118.700 118.700 122.077 -3.377 RESID 11 (K): HA 3.960 3.960 4.240 -0.280 RESID 11 (K): C 174.100 174.100 177.254 -3.154 RESID 11 (K): CA 57.400 57.400 58.097 -0.697 RESID 11 (K): CB 28.900 28.900 32.098 -3.198 RESID 11 (K): H 8.610 8.610 8.604 0.006 RESID 12 (D): N 114.400 114.400 118.053 -3.653 RESID 12 (D): HA 4.520 4.520 4.694 -0.174 RESID 12 (D): C 174.500 174.500 177.068 -2.568 RESID 12 (D): CA 50.400 50.400 54.691 -4.292 RESID 12 (D): CB 37.200 37.200 41.391 -4.191 RESID 12 (D): H 7.660 7.660 8.301 -0.641 RESID 13 (G): N 109.100 109.100 107.567 1.533 RESID 13 (G): C 171.600 171.600 174.080 -2.480 RESID 13 (G): CA 42.400 42.400 45.074 -2.674 RESID 13 (G): H 8.130 8.130 7.932 0.198 RESID 14 (S): N 117.900 117.900 116.307 1.593 RESID 14 (S): HA 4.280 4.280 4.526 -0.246 RESID 14 (S): C 169.000 169.000 173.917 -4.917 RESID 14 (S): CA 56.500 56.500 58.085 -1.585 RESID 14 (S): CB 61.000 61.000 64.101 -3.101 RESID 14 (S): H 8.110 8.110 8.109 0.001 RESID 15 (Q): N 116.200 116.200 119.735 -3.535 RESID 15 (Q): HA 5.660 5.660 5.230 0.430 RESID 15 (Q): C 173.500 173.500 176.001 -2.501 RESID 15 (Q): CA 51.700 51.700 55.072 -3.372 RESID 15 (Q): CB 29.000 29.000 31.384 -2.384 RESID 15 (Q): H 8.310 8.310 8.468 -0.158 RESID 16 (K): N 122.700 122.700 123.860 -1.160 RESID 16 (K): HA 4.330 4.330 4.589 -0.259 RESID 16 (K): C 171.300 171.300 174.403 -3.103 RESID 16 (K): CA 51.900 51.900 55.138 -3.238 RESID 16 (K): CB 34.000 34.000 35.625 -1.625 RESID 16 (K): H 8.780 8.780 9.038 -0.258 RESID 17 (T): N 120.100 120.100 119.518 0.582 RESID 17 (T): HA 5.220 5.220 4.824 0.396 RESID 17 (T): C 170.500 170.500 173.548 -3.048 RESID 17 (T): CA 58.700 58.700 60.551 -1.851 RESID 17 (T): CB 67.900 67.900 69.700 -1.800 RESID 17 (T): H 8.170 8.170 8.428 -0.258 RESID 18 (Y): N 125.400 125.400 127.445 -2.045 RESID 18 (Y): HA 4.840 4.840 4.760 0.080 RESID 18 (Y): C 173.600 173.600 174.288 -0.688 RESID 18 (Y): CA 53.300 53.300 55.108 -1.808 RESID 18 (Y): CB 39.100 39.100 42.340 -3.240 RESID 18 (Y): H 9.010 9.010 9.014 -0.004 RESID 19 (E): C 174.200 174.200 175.321 -1.121 RESID 19 (E): CA 52.900 52.900 54.727 -1.827 RESID 19 (E): CB 27.300 27.300 32.400 -5.100 RESID 20 (V): N 118.900 118.900 118.379 0.521 RESID 20 (V): HA 4.840 4.840 4.737 0.103 RESID 20 (V): C 171.200 171.200 173.719 -2.519 RESID 20 (V): CA 56.600 56.600 59.899 -3.299 RESID 20 (V): CB 32.700 32.700 34.093 -1.393 RESID 20 (V): H 9.170 9.170 8.969 0.201 RESID 21 (C): N 117.300 117.300 119.531 -2.231 RESID 21 (C): HA 4.760 4.760 4.756 0.004 RESID 21 (C): C 171.400 171.400 174.500 -3.100 RESID 21 (C): CA 54.900 54.900 56.638 -1.738 RESID 21 (C): CB 27.200 27.200 30.086 -2.886 RESID 21 (C): H 8.690 8.690 8.450 0.240 RESID 22 (E): N 120.700 120.700 122.989 -2.289 RESID 22 (E): HA 3.410 3.410 3.974 -0.564 RESID 22 (E): C 174.300 174.300 176.880 -2.580 RESID 22 (E): CA 55.100 55.100 58.166 -3.066 RESID 22 (E): CB 26.800 26.800 29.769 -2.969 RESID 22 (E): H 8.530 8.530 8.749 -0.219 RESID 23 (G): N 112.300 112.300 115.184 -2.884 RESID 23 (G): C 171.000 171.000 174.407 -3.407 RESID 23 (G): CA 42.400 42.400 45.007 -2.607 RESID 23 (G): H 8.750 8.750 8.890 -0.140 RESID 24 (E): N 119.200 119.200 122.053 -2.853 RESID 24 (E): HA 4.330 4.330 4.367 -0.037 RESID 24 (E): C 174.400 174.400 176.358 -1.958 RESID 24 (E): CA 54.100 54.100 56.359 -2.259 RESID 24 (E): CB 28.100 28.100 29.974 -1.874 RESID 24 (E): H 7.130 7.130 7.752 -0.622 RESID 25 (T): N 113.600 113.600 119.678 -6.078 RESID 25 (T): HA 5.510 5.510 4.621 0.889 RESID 25 (T): C 173.100 173.100 176.233 -3.133 RESID 25 (T): CA 57.000 57.000 63.397 -6.397 RESID 25 (T): CB 68.700 68.700 70.092 -1.392 RESID 25 (T): H 9.100 9.100 8.486 0.614 RESID 26 (I): N 120.200 120.200 126.167 -5.967 RESID 26 (I): HA 3.630 3.630 3.818 -0.188 RESID 26 (I): C 174.700 174.700 177.625 -2.925 RESID 26 (I): CA 63.700 63.700 65.123 -1.423 RESID 26 (I): CB 33.000 33.000 37.613 -4.613 RESID 26 (I): H 7.860 7.860 8.877 -1.017 RESID 27 (L): N 117.600 117.600 121.341 -3.741 RESID 27 (L): HA 3.750 3.750 3.980 -0.230 RESID 27 (L): C 174.000 174.000 178.491 -4.491 RESID 27 (L): CA 54.900 54.900 58.913 -4.013 RESID 27 (L): CB 39.300 39.300 40.860 -1.560 RESID 27 (L): H 6.580 6.580 8.488 -1.908 RESID 28 (D): N 120.000 120.000 119.776 0.224 RESID 28 (D): HA 4.250 4.250 4.332 -0.082 RESID 28 (D): C 177.900 177.900 178.693 -0.793 RESID 28 (D): CA 55.000 55.000 58.473 -3.473 RESID 28 (D): CB 36.900 36.900 40.427 -3.527 RESID 28 (D): H 7.900 7.900 8.568 -0.668 RESID 29 (I): N 122.200 122.200 119.604 2.596 RESID 29 (I): HA 3.740 3.740 3.930 -0.190 RESID 29 (I): C 175.700 175.700 178.043 -2.343 RESID 29 (I): CA 62.100 62.100 64.810 -2.710 RESID 29 (I): CB 36.500 36.500 38.151 -1.651 RESID 29 (I): H 8.380 8.380 7.967 0.413 RESID 30 (A): N 122.600 122.600 123.189 -0.589 RESID 30 (A): HA 3.340 3.340 3.662 -0.322 RESID 30 (A): C 177.400 177.400 179.668 -2.268 RESID 30 (A): CA 52.800 52.800 55.559 -2.759 RESID 30 (A): CB 16.800 16.800 18.191 -1.391 RESID 30 (A): H 8.320 8.320 8.780 -0.460 RESID 31 (Q): N 115.900 115.900 115.590 0.310 RESID 31 (Q): HA 4.160 4.160 4.289 -0.129 RESID 31 (Q): C 178.100 178.100 179.453 -1.353 RESID 31 (Q): CA 56.700 56.700 57.499 -0.799 RESID 31 (Q): CB 25.200 25.200 28.591 -3.392 RESID 31 (Q): H 8.630 8.630 8.648 -0.018 RESID 32 (G): N 108.500 108.500 109.283 -0.783 RESID 32 (G): C 171.700 171.700 175.415 -3.715 RESID 32 (G): CA 43.200 43.200 46.993 -3.793 RESID 32 (G): H 8.230 8.230 7.787 0.443 RESID 33 (H): N 115.400 115.400 118.561 -3.161 RESID 33 (H): HA 4.430 4.430 4.659 -0.229 RESID 33 (H): C 170.100 170.100 174.153 -4.053 RESID 33 (H): CA 53.400 53.400 55.685 -2.285 RESID 33 (H): CB 25.500 25.500 30.355 -4.855 RESID 33 (H): H 7.030 7.030 7.990 -0.960 RESID 34 (N): N 114.000 114.000 117.523 -3.523 RESID 34 (N): HA 4.330 4.330 4.326 0.004 RESID 34 (N): C 172.000 172.000 175.291 -3.291 RESID 34 (N): CA 52.100 52.100 54.368 -2.268 RESID 34 (N): CB 34.000 34.000 36.520 -2.521 RESID 34 (N): H 7.680 7.680 7.726 -0.046 RESID 35 (L): N 115.700 115.700 118.949 -3.249 RESID 35 (L): HA 4.250 4.250 4.167 0.083 RESID 35 (L): C 174.900 174.900 176.620 -1.720 RESID 35 (L): CA 51.300 51.300 55.721 -4.421 RESID 35 (L): CB 39.200 39.200 42.135 -2.935 RESID 35 (L): H 7.970 7.970 7.690 0.280 RESID 36 (D): N 120.200 120.200 125.428 -5.228 RESID 36 (D): HA 4.430 4.430 4.609 -0.179 RESID 36 (D): C 171.100 171.100 175.046 -3.946 RESID 36 (D): CA 51.000 51.000 55.392 -4.392 RESID 36 (D): CB 36.200 36.200 39.828 -3.628 RESID 36 (D): H 8.580 8.580 8.629 -0.049 RESID 37 (M): N 123.000 123.000 118.597 4.403 RESID 37 (M): HA 4.280 4.280 4.688 -0.408 RESID 37 (M): C 171.200 171.200 174.385 -3.185 RESID 37 (M): CA 52.800 52.800 54.702 -1.902 RESID 37 (M): CB 33.000 33.000 36.407 -3.407 RESID 37 (M): H 7.690 7.690 7.887 -0.197 RESID 38 (E): N 126.800 126.800 121.771 5.029 RESID 38 (E): HA 4.290 4.290 4.248 0.042 RESID 38 (E): C 174.300 174.300 176.813 -2.513 RESID 38 (E): CA 53.200 53.200 56.924 -3.724 RESID 38 (E): CB 29.400 29.400 29.313 0.087 RESID 38 (E): H 8.940 8.940 8.812 0.128 RESID 39 (G): N 112.500 112.500 111.845 0.655 RESID 39 (G): C 171.100 171.100 173.642 -2.542 RESID 39 (G): CA 42.400 42.400 44.710 -2.310 RESID 40 (A): N 120.600 120.600 127.411 -6.811 RESID 51 (H): C 170.700 170.700 173.112 -2.412 RESID 51 (H): CA 52.800 52.800 54.619 -1.819 RESID 51 (H): CB 27.700 27.700 30.710 -3.010 RESID 52 (V): N 119.100 119.100 117.453 1.647 RESID 52 (V): HA 4.610 4.610 4.959 -0.349 RESID 52 (V): C 170.100 170.100 174.132 -4.032 RESID 52 (V): CA 56.700 56.700 59.729 -3.029 RESID 52 (V): CB 33.800 33.800 34.570 -0.770 RESID 52 (V): H 9.400 9.400 8.066 1.334 RESID 53 (I): N 121.900 121.900 122.834 -0.934 RESID 53 (I): HA 4.010 4.010 4.952 -0.942 RESID 53 (I): C 174.400 174.400 173.646 0.754 RESID 53 (I): CA 58.700 58.700 58.685 0.014 RESID 53 (I): CB 36.300 36.300 41.632 -5.332 RESID 53 (I): H 8.690 8.690 8.684 0.006 RESID 54 (V): N 129.700 129.700 127.895 1.805 RESID 54 (V): HA 3.870 3.870 4.868 -0.998 RESID 54 (V): C 172.500 172.500 175.078 -2.578 RESID 54 (V): CA 60.900 60.900 59.791 1.109 RESID 54 (V): CB 29.600 29.600 34.854 -5.254 RESID 54 (V): H 8.320 8.320 8.797 -0.477 RESID 55 (D): N 129.000 129.000 127.545 1.455 RESID 55 (D): HA 4.590 4.590 4.666 -0.076 RESID 55 (D): C 173.700 173.700 175.152 -1.452 RESID 55 (D): CA 50.700 50.700 53.764 -3.064 RESID 55 (D): CB 40.500 40.500 42.023 -1.523 RESID 55 (D): H 8.150 8.150 8.160 -0.010 RESID 56 (P): HA 4.170 4.170 4.330 -0.160 RESID 56 (P): C 174.900 174.900 177.400 -2.500 RESID 56 (P): CA 63.000 63.000 64.632 -1.632 RESID 56 (P): CB 29.400 29.400 31.800 -2.400 RESID 57 (D): N 117.200 117.200 117.885 -0.685 RESID 57 (D): HA 4.370 4.370 4.394 -0.024 RESID 57 (D): C 174.100 174.100 177.271 -3.171 RESID 57 (D): CA 53.700 53.700 56.676 -2.976 RESID 57 (D): CB 36.800 36.800 40.884 -4.084 RESID 57 (D): H 9.110 9.110 8.670 0.440 RESID 58 (Y): N 115.700 115.700 118.011 -2.311 RESID 58 (Y): HA 4.360 4.360 4.404 -0.044 RESID 58 (Y): C 173.200 173.200 177.805 -4.605 RESID 58 (Y): CA 56.700 56.700 60.059 -3.359 RESID 58 (Y): CB 38.900 38.900 39.079 -0.179 RESID 58 (Y): H 8.200 8.200 7.752 0.448 RESID 59 (Y): N 119.800 119.800 121.584 -1.784 RESID 59 (Y): HA 3.780 3.780 4.109 -0.329 RESID 59 (Y): CA 60.100 60.100 61.057 -0.957 RESID 59 (Y): CB 36.400 36.400 38.244 -1.844 RESID 59 (Y): H 7.420 7.420 8.318 -0.898 RESID 60 (D): N 115.300 115.300 118.343 -3.043 RESID 60 (D): HA 4.360 4.360 4.533 -0.173 RESID 60 (D): C 173.100 173.100 176.114 -3.014 RESID 60 (D): CA 53.400 53.400 55.508 -2.108 RESID 60 (D): CB 37.500 37.500 40.439 -2.939 RESID 60 (D): H 8.450 8.450 8.664 -0.214 RESID 61 (A): N 120.100 120.100 120.471 -0.371 RESID 61 (A): HA 4.180 4.180 4.565 -0.385 RESID 61 (A): C 175.000 175.000 177.062 -2.062 RESID 61 (A): CA 49.300 49.300 51.330 -2.030 RESID 61 (A): CB 16.200 16.200 20.300 -4.100 RESID 61 (A): H 7.310 7.310 7.378 -0.068 RESID 62 (L): N 118.000 118.000 121.648 -3.648 RESID 62 (L): HA 4.290 4.290 4.678 -0.388 RESID 62 (L): C 171.800 171.800 175.656 -3.856 RESID 62 (L): CA 50.100 50.100 52.235 -2.135 RESID 62 (L): CB 38.700 38.700 42.306 -3.606 RESID 62 (L): H 6.780 6.780 7.547 -0.767 RESID 63 (P): HA 4.320 4.320 4.519 -0.199 RESID 63 (P): C 173.500 173.500 176.105 -2.605 RESID 63 (P): CA 59.700 59.700 62.178 -2.478 RESID 63 (P): CB 28.500 28.500 32.138 -3.638 RESID 64 (E): N 124.200 124.200 119.855 4.345 RESID 64 (E): HA 4.180 4.180 4.578 -0.398 RESID 64 (E): C 172.300 172.300 175.215 -2.915 RESID 64 (E): CA 52.500 52.500 54.569 -2.069 RESID 64 (E): CB 25.800 25.800 29.738 -3.938 RESID 64 (E): H 8.550 8.550 8.479 0.071 RESID 65 (P): HA 4.200 4.200 4.527 -0.327 RESID 65 (P): C 174.600 174.600 176.602 -2.002 RESID 65 (P): CA 60.600 60.600 62.588 -1.988 RESID 65 (P): CB 28.500 28.500 32.596 -4.096 RESID 66 (E): N 123.000 123.000 119.577 3.423 RESID 66 (E): HA 4.330 4.330 4.181 0.149 RESID 66 (E): C 174.200 174.200 177.513 -3.313 RESID 66 (E): CA 52.500 52.500 57.258 -4.758 RESID 66 (E): CB 27.300 27.300 30.172 -2.873 RESID 66 (E): H 8.950 8.950 8.587 0.363 RESID 67 (D): N 120.500 120.500 120.020 0.480 RESID 67 (D): HA 4.240 4.240 4.528 -0.288 RESID 67 (D): C 174.900 174.900 177.708 -2.808 RESID 67 (D): CA 55.400 55.400 56.651 -1.251 RESID 67 (D): CB 37.500 37.500 40.971 -3.471 RESID 67 (D): H 8.710 8.710 8.692 0.018 RESID 68 (D): N 116.700 116.700 117.546 -0.846 RESID 68 (D): HA 4.240 4.240 4.477 -0.237 RESID 68 (D): C 175.500 175.500 177.840 -2.340 RESID 68 (D): CA 54.300 54.300 56.363 -2.063 RESID 68 (D): CB 36.500 36.500 40.958 -4.458 RESID 68 (D): H 8.430 8.430 8.509 -0.079 RESID 69 (E): N 122.700 122.700 117.902 4.798 RESID 69 (E): HA 4.150 4.150 4.168 -0.018 RESID 69 (E): C 175.200 175.200 177.714 -2.514 RESID 69 (E): CA 56.200 56.200 58.142 -1.942 RESID 69 (E): CB 26.000 26.000 30.234 -4.234 RESID 69 (E): H 7.390 7.390 7.792 -0.402 RESID 70 (N): N 118.600 118.600 117.535 1.065 RESID 70 (N): HA 4.360 4.360 4.533 -0.173 RESID 70 (N): C 175.200 175.200 176.619 -1.419 RESID 70 (N): CA 53.700 53.700 55.462 -1.762 RESID 70 (N): CB 34.800 34.800 38.053 -3.253 RESID 70 (N): H 8.010 8.010 8.249 -0.239 RESID 71 (D): N 119.300 119.300 118.753 0.547 RESID 71 (D): HA 4.250 4.250 4.595 -0.345 RESID 71 (D): C 176.000 176.000 177.456 -1.456 RESID 71 (D): CA 54.600 54.600 55.762 -1.162 RESID 71 (D): CB 37.200 37.200 40.754 -3.554 RESID 71 (D): H 8.250 8.250 7.751 0.499 RESID 72 (M): N 117.400 117.400 116.861 0.539 RESID 72 (M): HA 4.370 4.370 4.137 0.233 RESID 72 (M): C 177.800 177.800 177.667 0.133 RESID 72 (M): CA 53.700 53.700 58.371 -4.671 RESID 72 (M): CB 32.400 32.400 32.882 -0.482 RESID 72 (M): H 7.240 7.240 7.599 -0.359 RESID 73 (L): N 122.600 122.600 119.634 2.966 RESID 73 (L): HA 3.760 3.760 4.534 -0.774 RESID 73 (L): C 175.700 175.700 179.529 -3.829 RESID 73 (L): CA 54.900 54.900 56.870 -1.970 RESID 73 (L): CB 38.100 38.100 42.046 -3.946 RESID 73 (L): H 8.680 8.680 7.338 1.342 RESID 74 (D): N 115.500 115.500 119.252 -3.752 RESID 74 (D): HA 4.340 4.340 4.399 -0.059 RESID 74 (D): C 174.700 174.700 177.941 -3.241 RESID 74 (D): CA 54.300 54.300 56.839 -2.539 RESID 74 (D): CB 38.200 38.200 40.531 -2.331 RESID 74 (D): H 7.490 7.490 7.718 -0.228 RESID 75 (L): N 116.300 116.300 117.972 -1.672 RESID 75 (L): HA 4.300 4.300 4.219 0.081 RESID 75 (L): C 174.500 174.500 176.871 -2.371 RESID 75 (L): CA 51.300 51.300 55.696 -4.396 RESID 75 (L): CB 39.600 39.600 41.863 -2.263 RESID 75 (L): H 6.980 6.980 7.585 -0.605 RESID 76 (A): N 123.900 123.900 120.729 3.171 RESID 76 (A): HA 4.100 4.100 4.453 -0.353 RESID 76 (A): C 174.500 174.500 176.341 -1.841 RESID 76 (A): CA 49.500 49.500 50.685 -1.185 RESID 76 (A): CB 15.400 15.400 20.054 -4.654 RESID 76 (A): H 7.690 7.690 7.578 0.112 RESID 77 (Y): N 122.100 122.100 126.351 -4.251 RESID 77 (Y): HA 4.430 4.430 4.260 0.170 RESID 77 (Y): C 174.400 174.400 177.262 -2.862 RESID 77 (Y): CA 54.900 54.900 59.273 -4.372 RESID 77 (Y): CB 35.700 35.700 39.122 -3.422 RESID 77 (Y): H 8.040 8.040 8.611 -0.571 RESID 78 (G): N 114.000 114.000 113.698 0.302 RESID 78 (G): C 171.700 171.700 173.791 -2.091 RESID 78 (G): CA 43.800 43.800 44.713 -0.913 RESID 78 (G): H 8.460 8.460 7.844 0.616 RESID 79 (L): N 119.000 119.000 120.138 -1.138 RESID 79 (L): HA 3.790 3.790 4.271 -0.481 RESID 79 (L): C 173.900 173.900 176.215 -2.315 RESID 79 (L): CA 54.000 54.000 55.126 -1.126 RESID 79 (L): CB 39.900 39.900 42.776 -2.876 RESID 79 (L): H 7.110 7.110 7.862 -0.752 RESID 80 (T): N 118.200 118.200 117.782 0.418 RESID 80 (T): HA 4.860 4.860 4.391 0.469 RESID 80 (T): C 173.300 173.300 175.797 -2.497 RESID 80 (T): CA 57.600 57.600 61.308 -3.708 RESID 80 (T): CB 71.000 71.000 69.669 1.331 RESID 80 (T): H 9.220 9.220 8.003 1.217 RESID 81 (E): N 118.000 118.000 120.071 -2.071 RESID 81 (E): HA 4.110 4.110 4.062 0.048 RESID 81 (E): C 173.900 173.900 176.006 -2.106 RESID 81 (E): CA 55.400 55.400 58.979 -3.579 RESID 81 (E): CB 26.700 26.700 29.110 -2.410 RESID 81 (E): H 9.040 9.040 8.838 0.202 RESID 82 (T): N 106.500 106.500 105.738 0.762 RESID 82 (T): HA 3.950 3.950 2.668 1.282 RESID 82 (T): C 171.700 171.700 173.122 -1.422 RESID 82 (T): CA 56.800 56.800 60.257 -3.457 RESID 82 (T): CB 63.800 63.800 68.525 -4.725 RESID 82 (T): H 7.670 7.670 7.417 0.253 RESID 83 (S): N 121.400 121.400 118.508 2.892 RESID 83 (S): HA 5.080 5.080 4.767 0.313 RESID 83 (S): C 170.900 170.900 174.401 -3.501 RESID 83 (S): CA 59.000 59.000 59.185 -0.185 RESID 83 (S): CB 61.700 61.700 63.644 -1.944 RESID 83 (S): H 6.940 6.940 7.852 -0.912 RESID 84 (R): N 119.000 119.000 127.194 -8.194 RESID 84 (R): HA 4.870 4.870 4.804 0.066 RESID 84 (R): C 172.400 172.400 174.988 -2.588 RESID 84 (R): CA 49.300 49.300 53.456 -4.156 RESID 84 (R): CB 32.400 32.400 34.527 -2.127 RESID 84 (R): H 9.300 9.300 9.086 0.214 RESID 85 (L): N 120.600 120.600 120.456 0.144 RESID 85 (L): HA 3.780 3.780 4.379 -0.599 RESID 85 (L): CA 53.700 53.700 55.942 -2.242 RESID 85 (L): CB 40.000 40.000 41.251 -1.251 RESID 85 (L): H 9.430 9.430 8.764 0.666 RESID 88 (Q): HA 4.430 4.430 4.596 -0.166 RESID 88 (Q): C 172.500 172.500 176.194 -3.694 RESID 88 (Q): CA 51.000 51.000 55.364 -4.364 RESID 88 (Q): CB 27.000 27.000 30.167 -3.167 RESID 89 (I): N 118.700 118.700 122.796 -4.096 RESID 89 (I): HA 4.200 4.200 4.153 0.047 RESID 89 (I): C 171.000 171.000 173.901 -2.901 RESID 89 (I): CA 57.000 57.000 60.934 -3.934 RESID 89 (I): CB 36.300 36.300 38.782 -2.482 RESID 89 (I): H 6.960 6.960 7.447 -0.487 RESID 90 (K): N 124.100 124.100 123.322 0.778 RESID 90 (K): HA 4.450 4.450 5.164 -0.714 RESID 90 (K): C 173.500 173.500 175.361 -1.861 RESID 90 (K): CA 51.500 51.500 54.028 -2.528 RESID 90 (K): CB 31.900 31.900 35.354 -3.454 RESID 90 (K): H 8.320 8.320 8.255 0.065 RESID 91 (M): N 118.300 118.300 119.166 -0.866 RESID 91 (M): HA 4.330 4.330 4.672 -0.342 RESID 91 (M): C 174.300 174.300 176.019 -1.719 RESID 91 (M): CA 51.800 51.800 54.799 -2.999 RESID 91 (M): CB 27.200 27.200 32.572 -5.372 RESID 91 (M): H 8.620 8.620 8.560 0.060 RESID 92 (S): N 116.600 116.600 117.134 -0.534 RESID 92 (S): HA 4.610 4.610 4.854 -0.243 RESID 92 (S): C 171.300 171.300 175.295 -3.995 RESID 92 (S): CA 54.000 54.000 56.891 -2.891 RESID 92 (S): CB 63.700 63.700 67.046 -3.345 RESID 92 (S): H 6.980 6.980 8.289 -1.309 RESID 93 (K): N 121.700 121.700 122.299 -0.599 RESID 93 (K): HA 3.970 3.970 4.023 -0.053 RESID 93 (K): C 175.200 175.200 178.007 -2.807 RESID 93 (K): CA 56.700 56.700 58.898 -2.199 RESID 93 (K): CB 29.100 29.100 32.099 -2.999 RESID 93 (K): H 9.270 9.270 8.785 0.485 RESID 94 (D): N 116.600 116.600 117.713 -1.113 RESID 94 (D): HA 4.360 4.360 4.582 -0.222 RESID 94 (D): C 174.300 174.300 177.668 -3.368 RESID 94 (D): CA 53.700 53.700 56.069 -2.369 RESID 94 (D): CB 37.900 37.900 40.458 -2.558 RESID 94 (D): H 8.040 8.040 8.433 -0.393 RESID 95 (I): N 108.900 108.900 113.277 -4.377 RESID 95 (I): HA 4.660 4.660 4.409 0.251 RESID 95 (I): C 170.600 170.600 175.145 -4.545 RESID 95 (I): CA 57.300 57.300 60.634 -3.334 RESID 95 (I): CB 35.200 35.200 38.245 -3.046 RESID 95 (I): H 7.280 7.280 7.523 -0.243 RESID 96 (D): N 119.700 119.700 123.120 -3.420 RESID 96 (D): HA 4.180 4.180 4.442 -0.262 RESID 96 (D): C 174.900 174.900 176.704 -1.804 RESID 96 (D): CA 53.700 53.700 54.938 -1.238 RESID 96 (D): CB 39.000 39.000 39.414 -0.414 RESID 96 (D): H 6.960 6.960 7.919 -0.959 RESID 97 (G): N 118.500 118.500 112.759 5.741 RESID 97 (G): C 170.500 170.500 173.699 -3.199 RESID 97 (G): CA 42.300 42.300 44.418 -2.118 RESID 97 (G): H 9.260 9.260 8.395 0.865 RESID 98 (I): N 121.300 121.300 121.303 -0.003 RESID 98 (I): HA 4.600 4.600 2.332 2.268 RESID 98 (I): CA 58.600 58.600 61.809 -3.209 RESID 98 (I): CB 34.700 34.700 38.721 -4.021 RESID 98 (I): H 7.660 7.660 8.145 -0.485 RESID 99 (R): HA 5.350 5.350 5.138 0.212 RESID 99 (R): C 172.200 172.200 175.103 -2.903 RESID 99 (R): CA 50.100 50.100 54.302 -4.202 RESID 99 (R): CB 30.500 30.500 33.132 -2.632 RESID 100 (V): N 115.100 115.100 117.102 -2.002 RESID 100 (V): HA 4.820 4.820 5.136 -0.316 RESID 100 (V): C 169.600 169.600 173.657 -4.057 RESID 100 (V): CA 55.200 55.200 59.636 -4.436 RESID 100 (V): CB 32.100 32.100 36.019 -3.919 RESID 100 (V): H 8.440 8.440 8.829 -0.389 RESID 101 (A): N 123.500 123.500 123.128 0.372 RESID 101 (A): HA 5.310 5.310 4.849 0.461 RESID 101 (A): C 174.400 174.400 176.102 -1.702 RESID 101 (A): CA 47.000 47.000 50.023 -3.023 RESID 101 (A): CB 18.800 18.800 20.980 -2.179 RESID 101 (A): H 9.070 9.070 8.823 0.247 RESID 102 (L): N 120.600 120.600 120.122 0.478 RESID 102 (L): HA 4.570 4.570 4.810 -0.240 RESID 102 (L): C 171.900 171.900 175.044 -3.144 RESID 102 (L): CA 53.000 53.000 51.644 1.356 RESID 102 (L): CB 37.900 37.900 44.785 -6.885 RESID 102 (L): H 8.230 8.230 8.548 -0.318 RESID 103 (P): HA 4.290 4.290 4.033 0.257 RESID 103 (P): C 173.400 173.400 176.010 -2.610 RESID 103 (P): CA 59.600 59.600 62.669 -3.069 RESID 103 (P): CB 29.200 29.200 31.902 -2.702 RESID 104 (Q): N 122.000 122.000 119.196 2.804 RESID 105 (M): C 172.800 172.800 175.968 -3.168 RESID 105 (M): CA 52.200 52.200 54.671 -2.471 RESID 105 (M): CB 31.300 31.300 35.316 -4.016 RESID 106 (T): N 114.500 114.500 118.025 -3.525 RESID 106 (T): HA 4.370 4.370 4.480 -0.110 RESID 106 (T): C 170.700 170.700 174.291 -3.591 RESID 106 (T): CA 58.500 58.500 61.392 -2.892 RESID 106 (T): CB 67.900 67.900 67.566 0.334 RESID 106 (T): H 8.220 8.220 8.559 -0.339 RESID 107 (R): N 122.800 122.800 122.459 0.341 RESID 107 (R): HA 4.240 4.240 4.032 0.208 RESID 107 (R): C 172.400 172.400 175.538 -3.138 RESID 107 (R): CA 53.000 53.000 56.552 -3.552 RESID 107 (R): CB 27.100 27.100 30.139 -3.038 RESID 107 (R): H 8.220 8.220 8.086 0.134 RESID 108 (N): N 121.900 121.900 117.918 3.982 RESID 108 (N): HA 4.420 4.420 4.635 -0.215 RESID 108 (N): C 174.200 174.200 175.572 -1.372 RESID 108 (N): CA 51.800 51.800 53.452 -1.651 RESID 108 (N): CB 36.400 36.400 38.288 -1.888 RESID 108 (N): H 8.320 8.320 8.309 0.011 RESID 109 (V): N 121.200 121.200 120.464 0.736 RESID 109 (V): C 173.000 173.000 175.831 -2.831 RESID 109 (V): CA 60.400 60.400 62.389 -1.989 RESID 109 (V): CB 30.400 30.400 32.976 -2.576 RESID 109 (V): H 8.450 8.450 7.516 0.934 RESID 110 (N): N 121.200 121.200 123.388 -2.188 RESID 110 (N): C 172.100 172.100 174.575 -2.475 RESID 110 (N): CA 50.400 50.400 53.723 -3.323 RESID 110 (N): CB 36.200 36.200 39.716 -3.516 RESID 111 (N): N 119.500 119.500 118.455 1.045 RESID 111 (N): C 172.200 172.200 173.944 -1.744 RESID 111 (N): CA 50.700 50.700 53.254 -2.554 RESID 111 (N): CB 36.200 36.200 40.370 -4.170 RESID 112 (N): N 118.800 118.800 120.629 -1.829 RESID 112 (N): HA 4.580 4.580 4.845 -0.265 RESID 112 (N): C 172.000 172.000 174.564 -2.564 RESID 112 (N): CA 50.600 50.600 52.620 -2.020 RESID 112 (N): CB 36.300 36.300 39.972 -3.672 RESID 113 (D): N 120.000 120.000 124.541 -4.541 RESID 113 (D): HA 4.440 4.440 4.340 0.100 RESID 113 (D): C 173.000 173.000 176.546 -3.546 RESID 113 (D): CA 51.600 51.600 54.665 -3.065 RESID 113 (D): CB 38.100 38.100 41.467 -3.367 RESID 113 (D): H 8.060 8.060 8.340 -0.280 RESID 114 (F): N 120.000 120.000 120.226 -0.226 RESID 114 (F): HA 4.610 4.610 4.435 0.175 RESID 114 (F): C 172.300 172.300 176.582 -4.282 RESID 114 (F): CA 54.900 54.900 58.670 -3.770 RESID 114 (F): CB 36.500 36.500 39.202 -2.702 RESID 114 (F): H 8.000 8.000 8.064 -0.064 N HA C CA CB H RESID 3 (E): 2.793 -0.139 -2.331 -1.251 -4.439 0.628 RESID 4 (L): -1.681 -0.212 -2.582 -3.100 -4.073 -0.106 RESID 5 (K): -0.539 0.027 -3.133 -2.498 -2.210 0.233 RESID 6 (I): -3.913 -0.244 -3.449 -4.281 -3.640 -0.743 RESID 7 (T): -2.325 0.178 -3.631 -2.831 -0.905 0.050 RESID 8 (F): 0.030 -0.438 -2.857 -1.754 -2.254 0.023 RESID 9 (I): 1.429 0.017 -2.436 -2.856 -3.765 1.038 RESID 10 (L): 1.221 -0.193 -2.377 -2.603 -5.023 0.187 RESID 11 (K): -3.377 -0.280 -3.154 -0.697 -3.198 0.006 RESID 12 (D): -3.653 -0.174 -2.568 -4.292 -4.191 -0.641 RESID 13 (G): 1.533 ----- -2.480 -2.674 ----- 0.198 RESID 14 (S): 1.593 -0.246 -4.917 -1.585 -3.101 0.001 RESID 15 (Q): -3.535 0.430 -2.501 -3.372 -2.384 -0.158 RESID 16 (K): -1.160 -0.259 -3.103 -3.238 -1.625 -0.258 RESID 17 (T): 0.582 0.396 -3.048 -1.851 -1.800 -0.258 RESID 18 (Y): -2.045 0.080 -0.688 -1.808 -3.240 -0.004 RESID 19 (E): ----- ----- -1.121 -1.827 -5.100 ----- RESID 20 (V): 0.521 0.103 -2.519 -3.299 -1.393 0.201 RESID 21 (C): -2.231 0.004 -3.100 -1.738 -2.886 0.240 RESID 22 (E): -2.289 -0.564 -2.580 -3.066 -2.969 -0.219 RESID 23 (G): -2.884 ----- -3.407 -2.607 ----- -0.140 RESID 24 (E): -2.853 -0.037 -1.958 -2.259 -1.874 -0.622 RESID 25 (T): -6.078 0.889 -3.133 -6.397 -1.392 0.614 RESID 26 (I): -5.967 -0.188 -2.925 -1.423 -4.613 -1.017 RESID 27 (L): -3.741 -0.230 -4.491 -4.013 -1.560 -1.908 RESID 28 (D): 0.224 -0.082 -0.793 -3.473 -3.527 -0.668 RESID 29 (I): 2.596 -0.190 -2.343 -2.710 -1.651 0.413 RESID 30 (A): -0.589 -0.322 -2.268 -2.759 -1.391 -0.460 RESID 31 (Q): 0.310 -0.129 -1.353 -0.799 -3.392 -0.018 RESID 32 (G): -0.783 ----- -3.715 -3.793 ----- 0.443 RESID 33 (H): -3.161 -0.229 -4.053 -2.285 -4.855 -0.960 RESID 34 (N): -3.523 0.004 -3.291 -2.268 -2.521 -0.046 RESID 35 (L): -3.249 0.083 -1.720 -4.421 -2.935 0.280 RESID 36 (D): -5.228 -0.179 -3.946 -4.392 -3.628 -0.049 RESID 37 (M): 4.403 -0.408 -3.185 -1.902 -3.407 -0.197 RESID 38 (E): 5.029 0.042 -2.513 -3.724 0.087 0.128 RESID 39 (G): 0.655 ----- -2.542 -2.310 ----- ----- RESID 40 (A): -6.811 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -2.412 -1.819 -3.010 ----- RESID 52 (V): 1.647 -0.349 -4.032 -3.029 -0.770 1.334 RESID 53 (I): -0.934 -0.942 0.754 0.014 -5.332 0.006 RESID 54 (V): 1.805 -0.998 -2.578 1.109 -5.254 -0.477 RESID 55 (D): 1.455 -0.076 -1.452 -3.064 -1.523 -0.010 RESID 56 (P): ----- -0.160 -2.500 -1.632 -2.400 ----- RESID 57 (D): -0.685 -0.024 -3.171 -2.976 -4.084 0.440 RESID 58 (Y): -2.311 -0.044 -4.605 -3.359 -0.179 0.448 RESID 59 (Y): -1.784 -0.329 ----- -0.957 -1.844 -0.898 RESID 60 (D): -3.043 -0.173 -3.014 -2.108 -2.939 -0.214 RESID 61 (A): -0.371 -0.385 -2.062 -2.030 -4.100 -0.068 RESID 62 (L): -3.648 -0.388 -3.856 -2.135 -3.606 -0.767 RESID 63 (P): ----- -0.199 -2.605 -2.478 -3.638 ----- RESID 64 (E): 4.345 -0.398 -2.915 -2.069 -3.938 0.071 RESID 65 (P): ----- -0.327 -2.002 -1.988 -4.096 ----- RESID 66 (E): 3.423 0.149 -3.313 -4.758 -2.873 0.363 RESID 67 (D): 0.480 -0.288 -2.808 -1.251 -3.471 0.018 RESID 68 (D): -0.846 -0.237 -2.340 -2.063 -4.458 -0.079 RESID 69 (E): 4.798 -0.018 -2.514 -1.942 -4.234 -0.402 RESID 70 (N): 1.065 -0.173 -1.419 -1.762 -3.253 -0.239 RESID 71 (D): 0.547 -0.345 -1.456 -1.162 -3.554 0.499 RESID 72 (M): 0.539 0.233 0.133 -4.671 -0.482 -0.359 RESID 73 (L): 2.966 -0.774 -3.829 -1.970 -3.946 1.342 RESID 74 (D): -3.752 -0.059 -3.241 -2.539 -2.331 -0.228 RESID 75 (L): -1.672 0.081 -2.371 -4.396 -2.263 -0.605 RESID 76 (A): 3.171 -0.353 -1.841 -1.185 -4.654 0.112 RESID 77 (Y): -4.251 0.170 -2.862 -4.372 -3.422 -0.571 RESID 78 (G): 0.302 ----- -2.091 -0.913 ----- 0.616 RESID 79 (L): -1.138 -0.481 -2.315 -1.126 -2.876 -0.752 RESID 80 (T): 0.418 0.469 -2.497 -3.708 1.331 1.217 RESID 81 (E): -2.071 0.048 -2.106 -3.579 -2.410 0.202 RESID 82 (T): 0.762 1.282 -1.422 -3.457 -4.725 0.253 RESID 83 (S): 2.892 0.313 -3.501 -0.185 -1.944 -0.912 RESID 84 (R): -8.194 0.066 -2.588 -4.156 -2.127 0.214 RESID 85 (L): 0.144 -0.599 ----- -2.242 -1.251 0.666 RESID 88 (Q): ----- -0.166 -3.694 -4.364 -3.167 ----- RESID 89 (I): -4.096 0.047 -2.901 -3.934 -2.482 -0.487 RESID 90 (K): 0.778 -0.714 -1.861 -2.528 -3.454 0.065 RESID 91 (M): -0.866 -0.342 -1.719 -2.999 -5.372 0.060 RESID 92 (S): -0.534 -0.243 -3.995 -2.891 -3.345 -1.309 RESID 93 (K): -0.599 -0.053 -2.807 -2.199 -2.999 0.485 RESID 94 (D): -1.113 -0.222 -3.368 -2.369 -2.558 -0.393 RESID 95 (I): -4.377 0.251 -4.545 -3.334 -3.046 -0.243 RESID 96 (D): -3.420 -0.262 -1.804 -1.238 -0.414 -0.959 RESID 97 (G): 5.741 ----- -3.199 -2.118 ----- 0.865 RESID 98 (I): -0.003 2.268 ----- -3.209 -4.021 -0.485 RESID 99 (R): ----- 0.212 -2.903 -4.202 -2.632 ----- RESID 100 (V): -2.002 -0.316 -4.057 -4.436 -3.919 -0.389 RESID 101 (A): 0.372 0.461 -1.702 -3.023 -2.179 0.247 RESID 102 (L): 0.478 -0.240 -3.144 1.356 -6.885 -0.318 RESID 103 (P): ----- 0.257 -2.610 -3.069 -2.702 ----- RESID 104 (Q): 2.804 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -3.168 -2.471 -4.016 ----- RESID 106 (T): -3.525 -0.110 -3.591 -2.892 0.334 -0.339 RESID 107 (R): 0.341 0.208 -3.138 -3.552 -3.038 0.134 RESID 108 (N): 3.982 -0.215 -1.372 -1.651 -1.888 0.011 RESID 109 (V): 0.736 ----- -2.831 -1.989 -2.576 0.934 RESID 110 (N): -2.188 ----- -2.475 -3.323 -3.516 ----- RESID 111 (N): 1.045 ----- -1.744 -2.554 -4.170 ----- RESID 112 (N): -1.829 -0.265 -2.564 -2.020 -3.672 ----- RESID 113 (D): -4.541 0.100 -3.546 -3.065 -3.367 -0.280 RESID 114 (F): -0.226 0.175 -4.282 -3.770 -2.702 -0.064 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 91 Average Difference: 0.722 +/- 2.782 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 95 Average Difference: 0.057 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 2.853 ppm Count: 96 Average Difference: 2.682 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 2.881 ppm Count: 99 Average Difference: 2.600 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 3.261 ppm Count: 93 Average Difference: 2.958 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 85 Average Difference: 0.059 +/- 0.565 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.051 0.189 RESID 2 (E): C 173.400 173.400 175.137 -1.737 RESID 2 (E): CA 53.600 53.600 56.901 -3.301 RESID 2 (E): CB 27.000 27.000 29.082 -2.082 RESID 3 (E): N 121.100 121.100 119.574 1.526 RESID 3 (E): HA 4.380 4.380 4.604 -0.224 RESID 3 (E): C 173.000 173.000 176.348 -3.348 RESID 3 (E): CA 54.400 54.400 56.091 -1.691 RESID 3 (E): CB 27.100 27.100 30.765 -3.665 RESID 3 (E): H 8.510 8.510 8.273 0.237 RESID 4 (L): N 122.500 122.500 124.738 -2.238 RESID 4 (L): HA 4.550 4.550 4.750 -0.200 RESID 4 (L): C 173.000 173.000 175.620 -2.620 RESID 4 (L): CA 50.500 50.500 53.174 -2.674 RESID 4 (L): CB 41.700 41.700 45.864 -4.164 RESID 4 (L): H 8.470 8.470 8.671 -0.201 RESID 5 (K): N 119.200 119.200 118.998 0.202 RESID 5 (K): HA 5.420 5.420 5.323 0.097 RESID 5 (K): C 172.300 172.300 174.396 -2.096 RESID 5 (K): CA 52.300 52.300 54.633 -2.333 RESID 5 (K): CB 33.000 33.000 36.568 -3.568 RESID 5 (K): H 8.580 8.580 8.205 0.375 RESID 6 (I): N 116.900 116.900 121.289 -4.389 RESID 6 (I): HA 4.110 4.110 4.526 -0.416 RESID 6 (I): C 169.800 169.800 173.194 -3.394 RESID 6 (I): CA 55.500 55.500 59.410 -3.910 RESID 6 (I): CB 38.000 38.000 41.375 -3.375 RESID 6 (I): H 8.180 8.180 8.982 -0.802 RESID 7 (T): N 122.800 122.800 125.293 -2.493 RESID 7 (T): HA 5.220 5.220 5.069 0.151 RESID 7 (T): C 169.900 169.900 173.509 -3.609 RESID 7 (T): CA 58.400 58.400 61.192 -2.792 RESID 7 (T): CB 68.700 68.700 69.667 -0.967 RESID 7 (T): H 8.580 8.580 8.431 0.149 RESID 8 (F): N 124.100 124.100 124.560 -0.460 RESID 8 (F): HA 5.150 5.150 5.479 -0.329 RESID 8 (F): C 172.300 172.300 175.445 -3.145 RESID 8 (F): CA 53.600 53.600 55.611 -2.011 RESID 8 (F): CB 40.100 40.100 42.313 -2.213 RESID 8 (F): H 9.300 9.300 8.779 0.521 RESID 9 (I): N 122.600 122.600 121.754 0.846 RESID 9 (I): HA 4.580 4.580 4.561 0.019 RESID 9 (I): C 173.600 173.600 176.112 -2.512 RESID 9 (I): CA 58.200 58.200 61.461 -3.261 RESID 9 (I): CB 34.500 34.500 37.855 -3.355 RESID 9 (I): H 9.150 9.150 8.154 0.996 RESID 10 (L): N 126.500 126.500 126.707 -0.207 RESID 10 (L): HA 4.320 4.320 4.495 -0.175 RESID 10 (L): C 176.500 176.500 178.803 -2.303 RESID 10 (L): CA 52.200 52.200 54.760 -2.560 RESID 10 (L): CB 37.500 37.500 42.448 -4.948 RESID 10 (L): H 9.040 9.040 8.849 0.191 RESID 11 (K): N 118.700 118.700 122.152 -3.452 RESID 11 (K): HA 3.960 3.960 4.048 -0.088 RESID 11 (K): C 174.100 174.100 177.714 -3.614 RESID 11 (K): CA 57.400 57.400 59.318 -1.918 RESID 11 (K): CB 28.900 28.900 32.395 -3.495 RESID 11 (K): H 8.610 8.610 8.792 -0.182 RESID 12 (D): N 114.400 114.400 116.055 -1.655 RESID 12 (D): HA 4.520 4.520 4.606 -0.086 RESID 12 (D): C 174.500 174.500 176.671 -2.171 RESID 12 (D): CA 50.400 50.400 53.452 -3.052 RESID 12 (D): CB 37.200 37.200 40.621 -3.421 RESID 12 (D): H 7.660 7.660 8.016 -0.356 RESID 13 (G): N 109.100 109.100 108.531 0.569 RESID 13 (G): C 171.600 171.600 174.564 -2.964 RESID 13 (G): CA 42.400 42.400 45.828 -3.428 RESID 13 (G): H 8.130 8.130 7.921 0.209 RESID 14 (S): N 117.900 117.900 115.945 1.955 RESID 14 (S): HA 4.280 4.280 4.418 -0.138 RESID 14 (S): C 169.000 169.000 173.806 -4.806 RESID 14 (S): CA 56.500 56.500 58.714 -2.214 RESID 14 (S): CB 61.000 61.000 63.924 -2.924 RESID 14 (S): H 8.110 8.110 8.078 0.032 RESID 15 (Q): N 116.200 116.200 120.374 -4.174 RESID 15 (Q): HA 5.660 5.660 5.334 0.326 RESID 15 (Q): C 173.500 173.500 176.209 -2.709 RESID 15 (Q): CA 51.700 51.700 54.995 -3.295 RESID 15 (Q): CB 29.000 29.000 31.202 -2.202 RESID 15 (Q): H 8.310 8.310 8.495 -0.185 RESID 16 (K): N 122.700 122.700 125.654 -2.954 RESID 16 (K): HA 4.330 4.330 4.630 -0.300 RESID 16 (K): C 171.300 171.300 174.943 -3.643 RESID 16 (K): CA 51.900 51.900 54.632 -2.732 RESID 16 (K): CB 34.000 34.000 35.160 -1.160 RESID 16 (K): H 8.780 8.780 8.594 0.186 RESID 17 (T): N 120.100 120.100 119.285 0.815 RESID 17 (T): HA 5.220 5.220 4.729 0.491 RESID 17 (T): C 170.500 170.500 173.824 -3.324 RESID 17 (T): CA 58.700 58.700 61.545 -2.845 RESID 17 (T): CB 67.900 67.900 68.927 -1.027 RESID 17 (T): H 8.170 8.170 8.572 -0.402 RESID 18 (Y): N 125.400 125.400 126.579 -1.179 RESID 18 (Y): HA 4.840 4.840 4.718 0.122 RESID 18 (Y): C 173.600 173.600 174.842 -1.242 RESID 18 (Y): CA 53.300 53.300 55.033 -1.733 RESID 18 (Y): CB 39.100 39.100 40.885 -1.785 RESID 18 (Y): H 9.010 9.010 9.109 -0.099 RESID 19 (E): C 174.200 174.200 175.594 -1.394 RESID 19 (E): CA 52.900 52.900 56.236 -3.336 RESID 19 (E): CB 27.300 27.300 30.996 -3.696 RESID 20 (V): N 118.900 118.900 119.562 -0.662 RESID 20 (V): HA 4.840 4.840 4.664 0.176 RESID 20 (V): C 171.200 171.200 173.772 -2.572 RESID 20 (V): CA 56.600 56.600 59.594 -2.994 RESID 20 (V): CB 32.700 32.700 34.128 -1.428 RESID 20 (V): H 9.170 9.170 8.371 0.799 RESID 21 (C): N 117.300 117.300 118.465 -1.165 RESID 21 (C): HA 4.760 4.760 4.878 -0.118 RESID 21 (C): C 171.400 171.400 174.445 -3.045 RESID 21 (C): CA 54.900 54.900 56.331 -1.431 RESID 21 (C): CB 27.200 27.200 30.220 -3.020 RESID 21 (C): H 8.690 8.690 8.383 0.307 RESID 22 (E): N 120.700 120.700 120.961 -0.261 RESID 22 (E): HA 3.410 3.410 4.002 -0.592 RESID 22 (E): C 174.300 174.300 177.193 -2.893 RESID 22 (E): CA 55.100 55.100 57.693 -2.592 RESID 22 (E): CB 26.800 26.800 30.222 -3.422 RESID 22 (E): H 8.530 8.530 8.656 -0.126 RESID 23 (G): N 112.300 112.300 114.230 -1.930 RESID 23 (G): C 171.000 171.000 174.436 -3.436 RESID 23 (G): CA 42.400 42.400 45.157 -2.757 RESID 23 (G): H 8.750 8.750 8.857 -0.107 RESID 24 (E): N 119.200 119.200 121.113 -1.913 RESID 24 (E): HA 4.330 4.330 4.414 -0.084 RESID 24 (E): C 174.400 174.400 176.173 -1.773 RESID 24 (E): CA 54.100 54.100 56.471 -2.371 RESID 24 (E): CB 28.100 28.100 30.225 -2.125 RESID 24 (E): H 7.130 7.130 7.825 -0.695 RESID 25 (T): N 113.600 113.600 115.113 -1.513 RESID 25 (T): HA 5.510 5.510 4.737 0.773 RESID 25 (T): C 173.100 173.100 175.227 -2.127 RESID 25 (T): CA 57.000 57.000 61.023 -4.023 RESID 25 (T): CB 68.700 68.700 70.698 -1.998 RESID 25 (T): H 9.100 9.100 8.387 0.713 RESID 26 (I): N 120.200 120.200 125.349 -5.149 RESID 26 (I): HA 3.630 3.630 4.082 -0.452 RESID 26 (I): C 174.700 174.700 177.495 -2.795 RESID 26 (I): CA 63.700 63.700 64.397 -0.697 RESID 26 (I): CB 33.000 33.000 37.931 -4.931 RESID 26 (I): H 7.860 7.860 8.327 -0.467 RESID 27 (L): N 117.600 117.600 120.641 -3.041 RESID 27 (L): HA 3.750 3.750 4.126 -0.376 RESID 27 (L): C 174.000 174.000 177.998 -3.998 RESID 27 (L): CA 54.900 54.900 57.625 -2.725 RESID 27 (L): CB 39.300 39.300 41.043 -1.743 RESID 27 (L): H 6.580 6.580 7.893 -1.313 RESID 28 (D): N 120.000 120.000 120.634 -0.634 RESID 28 (D): HA 4.250 4.250 4.405 -0.155 RESID 28 (D): C 177.900 177.900 178.985 -1.085 RESID 28 (D): CA 55.000 55.000 58.199 -3.199 RESID 28 (D): CB 36.900 36.900 40.893 -3.993 RESID 28 (D): H 7.900 7.900 8.523 -0.623 RESID 29 (I): N 122.200 122.200 120.056 2.144 RESID 29 (I): HA 3.740 3.740 3.986 -0.246 RESID 29 (I): C 175.700 175.700 177.564 -1.864 RESID 29 (I): CA 62.100 62.100 64.579 -2.479 RESID 29 (I): CB 36.500 36.500 38.043 -1.543 RESID 29 (I): H 8.380 8.380 8.412 -0.032 RESID 30 (A): N 122.600 122.600 123.134 -0.534 RESID 30 (A): HA 3.340 3.340 3.632 -0.292 RESID 30 (A): C 177.400 177.400 179.622 -2.222 RESID 30 (A): CA 52.800 52.800 55.458 -2.658 RESID 30 (A): CB 16.800 16.800 18.015 -1.214 RESID 30 (A): H 8.320 8.320 8.064 0.256 RESID 31 (Q): N 115.900 115.900 117.583 -1.683 RESID 31 (Q): HA 4.160 4.160 4.298 -0.138 RESID 31 (Q): C 178.100 178.100 179.659 -1.559 RESID 31 (Q): CA 56.700 56.700 58.121 -1.421 RESID 31 (Q): CB 25.200 25.200 29.171 -3.971 RESID 31 (Q): H 8.630 8.630 8.552 0.078 RESID 32 (G): N 108.500 108.500 107.577 0.923 RESID 32 (G): C 171.700 171.700 175.245 -3.545 RESID 32 (G): CA 43.200 43.200 46.787 -3.587 RESID 32 (G): H 8.230 8.230 8.214 0.016 RESID 33 (H): N 115.400 115.400 118.717 -3.317 RESID 33 (H): HA 4.430 4.430 4.684 -0.254 RESID 33 (H): C 170.100 170.100 174.505 -4.405 RESID 33 (H): CA 53.400 53.400 56.344 -2.944 RESID 33 (H): CB 25.500 25.500 31.000 -5.500 RESID 33 (H): H 7.030 7.030 7.853 -0.823 RESID 34 (N): N 114.000 114.000 117.740 -3.740 RESID 34 (N): HA 4.330 4.330 4.359 -0.029 RESID 34 (N): C 172.000 172.000 175.411 -3.411 RESID 34 (N): CA 52.100 52.100 54.303 -2.203 RESID 34 (N): CB 34.000 34.000 36.689 -2.689 RESID 34 (N): H 7.680 7.680 7.888 -0.208 RESID 35 (L): N 115.700 115.700 119.601 -3.901 RESID 35 (L): HA 4.250 4.250 4.272 -0.022 RESID 35 (L): C 174.900 174.900 177.320 -2.420 RESID 35 (L): CA 51.300 51.300 55.531 -4.231 RESID 35 (L): CB 39.200 39.200 42.550 -3.350 RESID 35 (L): H 7.970 7.970 7.818 0.152 RESID 36 (D): N 120.200 120.200 124.365 -4.165 RESID 36 (D): HA 4.430 4.430 4.718 -0.288 RESID 36 (D): C 171.100 171.100 174.721 -3.621 RESID 36 (D): CA 51.000 51.000 54.168 -3.168 RESID 36 (D): CB 36.200 36.200 40.092 -3.892 RESID 36 (D): H 8.580 8.580 8.695 -0.115 RESID 37 (M): N 123.000 123.000 119.744 3.256 RESID 37 (M): HA 4.280 4.280 4.913 -0.633 RESID 37 (M): C 171.200 171.200 174.311 -3.111 RESID 37 (M): CA 52.800 52.800 55.088 -2.288 RESID 37 (M): CB 33.000 33.000 36.720 -3.720 RESID 37 (M): H 7.690 7.690 7.896 -0.206 RESID 38 (E): N 126.800 126.800 123.001 3.799 RESID 38 (E): HA 4.290 4.290 4.411 -0.121 RESID 38 (E): C 174.300 174.300 174.977 -0.677 RESID 38 (E): CA 53.200 53.200 55.681 -2.481 RESID 38 (E): CB 29.400 29.400 31.431 -2.031 RESID 38 (E): H 8.940 8.940 8.758 0.182 RESID 39 (G): N 112.500 112.500 110.083 2.417 RESID 39 (G): C 171.100 171.100 172.866 -1.766 RESID 39 (G): CA 42.400 42.400 45.117 -2.717 RESID 40 (A): N 120.600 120.600 125.644 -5.044 RESID 51 (H): C 170.700 170.700 173.035 -2.335 RESID 51 (H): CA 52.800 52.800 54.656 -1.856 RESID 51 (H): CB 27.700 27.700 31.198 -3.498 RESID 52 (V): N 119.100 119.100 116.882 2.218 RESID 52 (V): HA 4.610 4.610 5.323 -0.713 RESID 52 (V): C 170.100 170.100 174.380 -4.280 RESID 52 (V): CA 56.700 56.700 59.332 -2.632 RESID 52 (V): CB 33.800 33.800 34.686 -0.886 RESID 52 (V): H 9.400 9.400 8.661 0.739 RESID 53 (I): N 121.900 121.900 121.393 0.507 RESID 53 (I): HA 4.010 4.010 4.815 -0.805 RESID 53 (I): C 174.400 174.400 173.499 0.901 RESID 53 (I): CA 58.700 58.700 58.907 -0.207 RESID 53 (I): CB 36.300 36.300 42.095 -5.795 RESID 53 (I): H 8.690 8.690 8.644 0.046 RESID 54 (V): N 129.700 129.700 125.100 4.600 RESID 54 (V): HA 3.870 3.870 4.863 -0.993 RESID 54 (V): C 172.500 172.500 175.200 -2.700 RESID 54 (V): CA 60.900 60.900 59.726 1.174 RESID 54 (V): CB 29.600 29.600 34.784 -5.184 RESID 54 (V): H 8.320 8.320 8.616 -0.296 RESID 55 (D): N 129.000 129.000 126.987 2.013 RESID 55 (D): HA 4.590 4.590 4.648 -0.058 RESID 55 (D): C 173.700 173.700 175.084 -1.384 RESID 55 (D): CA 50.700 50.700 53.583 -2.883 RESID 55 (D): CB 40.500 40.500 42.007 -1.507 RESID 55 (D): H 8.150 8.150 8.123 0.027 RESID 56 (P): HA 4.170 4.170 4.288 -0.118 RESID 56 (P): C 174.900 174.900 177.270 -2.370 RESID 56 (P): CA 63.000 63.000 64.614 -1.614 RESID 56 (P): CB 29.400 29.400 31.744 -2.344 RESID 57 (D): N 117.200 117.200 117.873 -0.673 RESID 57 (D): HA 4.370 4.370 4.241 0.129 RESID 57 (D): C 174.100 174.100 176.829 -2.729 RESID 57 (D): CA 53.700 53.700 56.274 -2.574 RESID 57 (D): CB 36.800 36.800 40.600 -3.800 RESID 57 (D): H 9.110 9.110 8.461 0.649 RESID 58 (Y): N 115.700 115.700 114.574 1.126 RESID 58 (Y): HA 4.360 4.360 4.704 -0.344 RESID 58 (Y): C 173.200 173.200 175.703 -2.503 RESID 58 (Y): CA 56.700 56.700 56.334 0.367 RESID 58 (Y): CB 38.900 38.900 38.656 0.244 RESID 58 (Y): H 8.200 8.200 7.594 0.606 RESID 59 (Y): N 119.800 119.800 122.612 -2.812 RESID 59 (Y): HA 3.780 3.780 4.305 -0.525 RESID 59 (Y): CA 60.100 60.100 60.002 0.098 RESID 59 (Y): CB 36.400 36.400 38.752 -2.352 RESID 59 (Y): H 7.420 7.420 8.057 -0.637 RESID 60 (D): N 115.300 115.300 120.562 -5.262 RESID 60 (D): HA 4.360 4.360 4.360 0.000 RESID 60 (D): C 173.100 173.100 176.883 -3.783 RESID 60 (D): CA 53.400 53.400 56.397 -2.997 RESID 60 (D): CB 37.500 37.500 40.386 -2.886 RESID 60 (D): H 8.450 8.450 8.313 0.137 RESID 61 (A): N 120.100 120.100 120.391 -0.291 RESID 61 (A): HA 4.180 4.180 4.401 -0.221 RESID 61 (A): C 175.000 175.000 177.287 -2.287 RESID 61 (A): CA 49.300 49.300 52.461 -3.161 RESID 61 (A): CB 16.200 16.200 19.246 -3.046 RESID 61 (A): H 7.310 7.310 8.217 -0.907 RESID 62 (L): N 118.000 118.000 121.277 -3.277 RESID 62 (L): HA 4.290 4.290 4.679 -0.389 RESID 62 (L): C 171.800 171.800 173.981 -2.181 RESID 62 (L): CA 50.100 50.100 52.160 -2.061 RESID 62 (L): CB 38.700 38.700 43.326 -4.626 RESID 62 (L): H 6.780 6.780 7.394 -0.614 RESID 63 (P): HA 4.320 4.320 4.440 -0.120 RESID 63 (P): C 173.500 173.500 175.930 -2.430 RESID 63 (P): CA 59.700 59.700 62.087 -2.387 RESID 63 (P): CB 28.500 28.500 32.404 -3.904 RESID 64 (E): N 124.200 124.200 119.117 5.083 RESID 64 (E): HA 4.180 4.180 4.381 -0.201 RESID 64 (E): C 172.300 172.300 175.325 -3.025 RESID 64 (E): CA 52.500 52.500 54.396 -1.896 RESID 64 (E): CB 25.800 25.800 30.143 -4.343 RESID 64 (E): H 8.550 8.550 8.350 0.200 RESID 65 (P): HA 4.200 4.200 4.404 -0.204 RESID 65 (P): C 174.600 174.600 176.896 -2.296 RESID 65 (P): CA 60.600 60.600 63.131 -2.531 RESID 65 (P): CB 28.500 28.500 32.500 -4.000 RESID 66 (E): N 123.000 123.000 119.873 3.127 RESID 66 (E): HA 4.330 4.330 4.057 0.273 RESID 66 (E): C 174.200 174.200 177.487 -3.287 RESID 66 (E): CA 52.500 52.500 56.889 -4.389 RESID 66 (E): CB 27.300 27.300 30.345 -3.045 RESID 66 (E): H 8.950 8.950 8.832 0.118 RESID 67 (D): N 120.500 120.500 121.255 -0.755 RESID 67 (D): HA 4.240 4.240 4.379 -0.139 RESID 67 (D): C 174.900 174.900 177.968 -3.068 RESID 67 (D): CA 55.400 55.400 57.468 -2.068 RESID 67 (D): CB 37.500 37.500 40.864 -3.364 RESID 67 (D): H 8.710 8.710 8.824 -0.114 RESID 68 (D): N 116.700 116.700 115.878 0.822 RESID 68 (D): HA 4.240 4.240 4.562 -0.322 RESID 68 (D): C 175.500 175.500 177.444 -1.944 RESID 68 (D): CA 54.300 54.300 55.381 -1.081 RESID 68 (D): CB 36.500 36.500 40.839 -4.339 RESID 68 (D): H 8.430 8.430 8.427 0.003 RESID 69 (E): N 122.700 122.700 119.581 3.119 RESID 69 (E): HA 4.150 4.150 4.100 0.050 RESID 69 (E): C 175.200 175.200 178.381 -3.181 RESID 69 (E): CA 56.200 56.200 58.984 -2.784 RESID 69 (E): CB 26.000 26.000 30.133 -4.133 RESID 69 (E): H 7.390 7.390 7.683 -0.293 RESID 70 (N): N 118.600 118.600 118.038 0.562 RESID 70 (N): HA 4.360 4.360 4.472 -0.112 RESID 70 (N): C 175.200 175.200 176.669 -1.469 RESID 70 (N): CA 53.700 53.700 55.665 -1.965 RESID 70 (N): CB 34.800 34.800 37.748 -2.947 RESID 70 (N): H 8.010 8.010 8.765 -0.755 RESID 71 (D): N 119.300 119.300 120.147 -0.847 RESID 71 (D): HA 4.250 4.250 4.489 -0.239 RESID 71 (D): C 176.000 176.000 177.835 -1.835 RESID 71 (D): CA 54.600 54.600 56.577 -1.977 RESID 71 (D): CB 37.200 37.200 40.763 -3.563 RESID 71 (D): H 8.250 8.250 7.677 0.573 RESID 72 (M): N 117.400 117.400 117.042 0.358 RESID 72 (M): HA 4.370 4.370 4.300 0.070 RESID 72 (M): C 177.800 177.800 178.543 -0.743 RESID 72 (M): CA 53.700 53.700 57.373 -3.673 RESID 72 (M): CB 32.400 32.400 31.914 0.486 RESID 72 (M): H 7.240 7.240 7.744 -0.504 RESID 73 (L): N 122.600 122.600 119.680 2.920 RESID 73 (L): HA 3.760 3.760 4.288 -0.528 RESID 73 (L): C 175.700 175.700 179.062 -3.362 RESID 73 (L): CA 54.900 54.900 57.046 -2.146 RESID 73 (L): CB 38.100 38.100 41.796 -3.696 RESID 73 (L): H 8.680 8.680 7.449 1.231 RESID 74 (D): N 115.500 115.500 117.907 -2.407 RESID 74 (D): HA 4.340 4.340 4.359 -0.019 RESID 74 (D): C 174.700 174.700 177.250 -2.550 RESID 74 (D): CA 54.300 54.300 56.760 -2.460 RESID 74 (D): CB 38.200 38.200 40.812 -2.612 RESID 74 (D): H 7.490 7.490 7.788 -0.298 RESID 75 (L): N 116.300 116.300 117.564 -1.264 RESID 75 (L): HA 4.300 4.300 4.172 0.128 RESID 75 (L): C 174.500 174.500 177.108 -2.608 RESID 75 (L): CA 51.300 51.300 55.404 -4.104 RESID 75 (L): CB 39.600 39.600 41.814 -2.214 RESID 75 (L): H 6.980 6.980 7.250 -0.270 RESID 76 (A): N 123.900 123.900 121.548 2.352 RESID 76 (A): HA 4.100 4.100 4.071 0.029 RESID 76 (A): C 174.500 174.500 176.869 -2.369 RESID 76 (A): CA 49.500 49.500 51.262 -1.762 RESID 76 (A): CB 15.400 15.400 19.483 -4.082 RESID 76 (A): H 7.690 7.690 7.195 0.495 RESID 77 (Y): N 122.100 122.100 123.115 -1.015 RESID 77 (Y): HA 4.430 4.430 4.201 0.229 RESID 77 (Y): C 174.400 174.400 177.074 -2.674 RESID 77 (Y): CA 54.900 54.900 59.223 -4.323 RESID 77 (Y): CB 35.700 35.700 38.945 -3.245 RESID 77 (Y): H 8.040 8.040 8.493 -0.453 RESID 78 (G): N 114.000 114.000 114.778 -0.778 RESID 78 (G): C 171.700 171.700 174.347 -2.647 RESID 78 (G): CA 43.800 43.800 44.517 -0.717 RESID 78 (G): H 8.460 8.460 8.178 0.282 RESID 79 (L): N 119.000 119.000 118.600 0.400 RESID 79 (L): HA 3.790 3.790 4.214 -0.424 RESID 79 (L): C 173.900 173.900 176.771 -2.871 RESID 79 (L): CA 54.000 54.000 55.668 -1.668 RESID 79 (L): CB 39.900 39.900 42.696 -2.796 RESID 79 (L): H 7.110 7.110 7.776 -0.666 RESID 80 (T): N 118.200 118.200 119.954 -1.754 RESID 80 (T): HA 4.860 4.860 4.401 0.459 RESID 80 (T): C 173.300 173.300 174.294 -0.994 RESID 80 (T): CA 57.600 57.600 60.920 -3.321 RESID 80 (T): CB 71.000 71.000 70.339 0.661 RESID 80 (T): H 9.220 9.220 7.831 1.389 RESID 81 (E): N 118.000 118.000 120.771 -2.771 RESID 81 (E): HA 4.110 4.110 4.200 -0.090 RESID 81 (E): C 173.900 173.900 175.934 -2.034 RESID 81 (E): CA 55.400 55.400 57.840 -2.439 RESID 81 (E): CB 26.700 26.700 29.545 -2.845 RESID 81 (E): H 9.040 9.040 8.638 0.402 RESID 82 (T): N 106.500 106.500 109.872 -3.372 RESID 82 (T): HA 3.950 3.950 3.125 0.825 RESID 82 (T): C 171.700 171.700 173.727 -2.027 RESID 82 (T): CA 56.800 56.800 59.594 -2.794 RESID 82 (T): CB 63.800 63.800 67.903 -4.103 RESID 82 (T): H 7.670 7.670 7.464 0.206 RESID 83 (S): N 121.400 121.400 119.754 1.646 RESID 83 (S): HA 5.080 5.080 4.381 0.699 RESID 83 (S): C 170.900 170.900 173.843 -2.943 RESID 83 (S): CA 59.000 59.000 59.432 -0.432 RESID 83 (S): CB 61.700 61.700 63.808 -2.108 RESID 83 (S): H 6.940 6.940 7.843 -0.903 RESID 84 (R): N 119.000 119.000 124.322 -5.322 RESID 84 (R): HA 4.870 4.870 4.887 -0.017 RESID 84 (R): C 172.400 172.400 176.223 -3.823 RESID 84 (R): CA 49.300 49.300 54.524 -5.224 RESID 84 (R): CB 32.400 32.400 33.881 -1.481 RESID 84 (R): H 9.300 9.300 8.628 0.672 RESID 85 (L): N 120.600 120.600 122.775 -2.175 RESID 85 (L): HA 3.780 3.780 4.581 -0.801 RESID 85 (L): CA 53.700 53.700 54.253 -0.553 RESID 85 (L): CB 40.000 40.000 41.199 -1.199 RESID 85 (L): H 9.430 9.430 8.673 0.757 RESID 88 (Q): HA 4.430 4.430 4.168 0.262 RESID 88 (Q): C 172.500 172.500 177.178 -4.678 RESID 88 (Q): CA 51.000 51.000 56.889 -5.889 RESID 88 (Q): CB 27.000 27.000 29.103 -2.103 RESID 89 (I): N 118.700 118.700 121.068 -2.368 RESID 89 (I): HA 4.200 4.200 4.065 0.135 RESID 89 (I): C 171.000 171.000 174.699 -3.699 RESID 89 (I): CA 57.000 57.000 61.618 -4.618 RESID 89 (I): CB 36.300 36.300 39.079 -2.779 RESID 89 (I): H 6.960 6.960 7.546 -0.586 RESID 90 (K): N 124.100 124.100 124.387 -0.287 RESID 90 (K): HA 4.450 4.450 4.980 -0.530 RESID 90 (K): C 173.500 173.500 176.142 -2.642 RESID 90 (K): CA 51.500 51.500 53.964 -2.464 RESID 90 (K): CB 31.900 31.900 34.300 -2.400 RESID 90 (K): H 8.320 8.320 8.173 0.147 RESID 91 (M): N 118.300 118.300 120.596 -2.296 RESID 91 (M): HA 4.330 4.330 4.647 -0.317 RESID 91 (M): C 174.300 174.300 176.169 -1.869 RESID 91 (M): CA 51.800 51.800 54.867 -3.067 RESID 91 (M): CB 27.200 27.200 31.629 -4.429 RESID 91 (M): H 8.620 8.620 8.489 0.131 RESID 92 (S): N 116.600 116.600 117.094 -0.494 RESID 92 (S): HA 4.610 4.610 4.985 -0.375 RESID 92 (S): C 171.300 171.300 173.966 -2.666 RESID 92 (S): CA 54.000 54.000 55.924 -1.924 RESID 92 (S): CB 63.700 63.700 65.958 -2.258 RESID 92 (S): H 6.980 6.980 8.436 -1.456 RESID 93 (K): N 121.700 121.700 119.229 2.471 RESID 93 (K): HA 3.970 3.970 4.204 -0.234 RESID 93 (K): C 175.200 175.200 178.111 -2.911 RESID 93 (K): CA 56.700 56.700 57.982 -1.282 RESID 93 (K): CB 29.100 29.100 32.641 -3.541 RESID 93 (K): H 9.270 9.270 8.481 0.789 RESID 94 (D): N 116.600 116.600 119.165 -2.565 RESID 94 (D): HA 4.360 4.360 4.509 -0.149 RESID 94 (D): C 174.300 174.300 178.331 -4.031 RESID 94 (D): CA 53.700 53.700 56.637 -2.937 RESID 94 (D): CB 37.900 37.900 41.100 -3.200 RESID 94 (D): H 8.040 8.040 7.981 0.059 RESID 95 (I): N 108.900 108.900 114.041 -5.141 RESID 95 (I): HA 4.660 4.660 4.352 0.308 RESID 95 (I): C 170.600 170.600 174.168 -3.568 RESID 95 (I): CA 57.300 57.300 59.877 -2.577 RESID 95 (I): CB 35.200 35.200 36.418 -1.218 RESID 95 (I): H 7.280 7.280 7.448 -0.168 RESID 96 (D): N 119.700 119.700 122.957 -3.257 RESID 96 (D): HA 4.180 4.180 4.451 -0.271 RESID 96 (D): C 174.900 174.900 176.276 -1.376 RESID 96 (D): CA 53.700 53.700 54.355 -0.654 RESID 96 (D): CB 39.000 39.000 39.606 -0.606 RESID 96 (D): H 6.960 6.960 7.651 -0.691 RESID 97 (G): N 118.500 118.500 112.696 5.804 RESID 97 (G): C 170.500 170.500 174.376 -3.876 RESID 97 (G): CA 42.300 42.300 44.078 -1.778 RESID 97 (G): H 9.260 9.260 8.047 1.213 RESID 98 (I): N 121.300 121.300 121.428 -0.128 RESID 98 (I): HA 4.600 4.600 3.073 1.527 RESID 98 (I): CA 58.600 58.600 62.455 -3.855 RESID 98 (I): CB 34.700 34.700 38.691 -3.991 RESID 98 (I): H 7.660 7.660 7.543 0.117 RESID 99 (R): HA 5.350 5.350 5.303 0.047 RESID 99 (R): C 172.200 172.200 175.112 -2.912 RESID 99 (R): CA 50.100 50.100 54.458 -4.357 RESID 99 (R): CB 30.500 30.500 33.781 -3.281 RESID 100 (V): N 115.100 115.100 117.094 -1.994 RESID 100 (V): HA 4.820 4.820 5.128 -0.308 RESID 100 (V): C 169.600 169.600 173.276 -3.676 RESID 100 (V): CA 55.200 55.200 59.202 -4.002 RESID 100 (V): CB 32.100 32.100 35.959 -3.858 RESID 100 (V): H 8.440 8.440 8.910 -0.470 RESID 101 (A): N 123.500 123.500 122.425 1.075 RESID 101 (A): HA 5.310 5.310 4.928 0.382 RESID 101 (A): C 174.400 174.400 175.709 -1.309 RESID 101 (A): CA 47.000 47.000 50.011 -3.011 RESID 101 (A): CB 18.800 18.800 21.792 -2.992 RESID 101 (A): H 9.070 9.070 8.776 0.294 RESID 102 (L): N 120.600 120.600 120.309 0.291 RESID 102 (L): HA 4.570 4.570 5.089 -0.519 RESID 102 (L): C 171.900 171.900 175.345 -3.445 RESID 102 (L): CA 53.000 53.000 51.971 1.029 RESID 102 (L): CB 37.900 37.900 44.776 -6.876 RESID 102 (L): H 8.230 8.230 8.659 -0.429 RESID 103 (P): HA 4.290 4.290 4.648 -0.358 RESID 103 (P): C 173.400 173.400 175.610 -2.210 RESID 103 (P): CA 59.600 59.600 62.189 -2.589 RESID 103 (P): CB 29.200 29.200 32.628 -3.428 RESID 104 (Q): N 122.000 122.000 119.215 2.785 RESID 105 (M): C 172.800 172.800 174.644 -1.844 RESID 105 (M): CA 52.200 52.200 54.881 -2.681 RESID 105 (M): CB 31.300 31.300 34.953 -3.652 RESID 106 (T): N 114.500 114.500 114.885 -0.385 RESID 106 (T): HA 4.370 4.370 4.721 -0.351 RESID 106 (T): C 170.700 170.700 174.200 -3.500 RESID 106 (T): CA 58.500 58.500 61.284 -2.784 RESID 106 (T): CB 67.900 67.900 70.569 -2.669 RESID 106 (T): H 8.220 8.220 8.291 -0.071 RESID 107 (R): N 122.800 122.800 123.533 -0.733 RESID 107 (R): HA 4.240 4.240 3.806 0.434 RESID 107 (R): C 172.400 172.400 176.030 -3.630 RESID 107 (R): CA 53.000 53.000 56.901 -3.901 RESID 107 (R): CB 27.100 27.100 29.766 -2.666 RESID 107 (R): H 8.220 8.220 8.681 -0.461 RESID 108 (N): N 121.900 121.900 114.972 6.928 RESID 108 (N): HA 4.420 4.420 4.352 0.068 RESID 108 (N): C 174.200 174.200 175.626 -1.426 RESID 108 (N): CA 51.800 51.800 54.184 -2.384 RESID 108 (N): CB 36.400 36.400 37.874 -1.474 RESID 108 (N): H 8.320 8.320 8.617 -0.297 RESID 109 (V): N 121.200 121.200 115.771 5.429 RESID 109 (V): C 173.000 173.000 177.077 -4.077 RESID 109 (V): CA 60.400 60.400 65.010 -4.610 RESID 109 (V): CB 30.400 30.400 31.701 -1.301 RESID 109 (V): H 8.450 8.450 8.007 0.443 RESID 110 (N): N 121.200 121.200 118.462 2.738 RESID 110 (N): C 172.100 172.100 175.119 -3.019 RESID 110 (N): CA 50.400 50.400 53.574 -3.174 RESID 110 (N): CB 36.200 36.200 38.845 -2.645 RESID 111 (N): N 119.500 119.500 119.363 0.137 RESID 111 (N): C 172.200 172.200 174.581 -2.381 RESID 111 (N): CA 50.700 50.700 54.014 -3.313 RESID 111 (N): CB 36.200 36.200 36.890 -0.690 RESID 112 (N): N 118.800 118.800 118.275 0.525 RESID 112 (N): HA 4.580 4.580 4.713 -0.133 RESID 112 (N): C 172.000 172.000 175.842 -3.842 RESID 112 (N): CA 50.600 50.600 54.004 -3.404 RESID 112 (N): CB 36.300 36.300 39.255 -2.955 RESID 113 (D): N 120.000 120.000 125.812 -5.812 RESID 113 (D): HA 4.440 4.440 4.666 -0.226 RESID 113 (D): C 173.000 173.000 176.264 -3.264 RESID 113 (D): CA 51.600 51.600 54.135 -2.535 RESID 113 (D): CB 38.100 38.100 41.082 -2.982 RESID 113 (D): H 8.060 8.060 8.592 -0.532 RESID 114 (F): N 120.000 120.000 116.940 3.060 RESID 114 (F): HA 4.610 4.610 4.005 0.605 RESID 114 (F): C 172.300 172.300 176.630 -4.330 RESID 114 (F): CA 54.900 54.900 59.936 -5.036 RESID 114 (F): CB 36.500 36.500 38.640 -2.140 RESID 114 (F): H 8.000 8.000 8.489 -0.489 N HA C CA CB H RESID 3 (E): 1.526 -0.224 -3.348 -1.691 -3.665 0.237 RESID 4 (L): -2.238 -0.200 -2.620 -2.674 -4.164 -0.201 RESID 5 (K): 0.202 0.097 -2.096 -2.333 -3.568 0.375 RESID 6 (I): -4.389 -0.416 -3.394 -3.910 -3.375 -0.802 RESID 7 (T): -2.493 0.151 -3.609 -2.792 -0.967 0.149 RESID 8 (F): -0.460 -0.329 -3.145 -2.011 -2.213 0.521 RESID 9 (I): 0.846 0.019 -2.512 -3.261 -3.355 0.996 RESID 10 (L): -0.207 -0.175 -2.303 -2.560 -4.948 0.191 RESID 11 (K): -3.452 -0.088 -3.614 -1.918 -3.495 -0.182 RESID 12 (D): -1.655 -0.086 -2.171 -3.052 -3.421 -0.356 RESID 13 (G): 0.569 ----- -2.964 -3.428 ----- 0.209 RESID 14 (S): 1.955 -0.138 -4.806 -2.214 -2.924 0.032 RESID 15 (Q): -4.174 0.326 -2.709 -3.295 -2.202 -0.185 RESID 16 (K): -2.954 -0.300 -3.643 -2.732 -1.160 0.186 RESID 17 (T): 0.815 0.491 -3.324 -2.845 -1.027 -0.402 RESID 18 (Y): -1.179 0.122 -1.242 -1.733 -1.785 -0.099 RESID 19 (E): ----- ----- -1.394 -3.336 -3.696 ----- RESID 20 (V): -0.662 0.176 -2.572 -2.994 -1.428 0.799 RESID 21 (C): -1.165 -0.118 -3.045 -1.431 -3.020 0.307 RESID 22 (E): -0.261 -0.592 -2.893 -2.592 -3.422 -0.126 RESID 23 (G): -1.930 ----- -3.436 -2.757 ----- -0.107 RESID 24 (E): -1.913 -0.084 -1.773 -2.371 -2.125 -0.695 RESID 25 (T): -1.513 0.773 -2.127 -4.023 -1.998 0.713 RESID 26 (I): -5.149 -0.452 -2.795 -0.697 -4.931 -0.467 RESID 27 (L): -3.041 -0.376 -3.998 -2.725 -1.743 -1.313 RESID 28 (D): -0.634 -0.155 -1.085 -3.199 -3.993 -0.623 RESID 29 (I): 2.144 -0.246 -1.864 -2.479 -1.543 -0.032 RESID 30 (A): -0.534 -0.292 -2.222 -2.658 -1.214 0.256 RESID 31 (Q): -1.683 -0.138 -1.559 -1.421 -3.971 0.078 RESID 32 (G): 0.923 ----- -3.545 -3.587 ----- 0.016 RESID 33 (H): -3.317 -0.254 -4.405 -2.944 -5.500 -0.823 RESID 34 (N): -3.740 -0.029 -3.411 -2.203 -2.689 -0.208 RESID 35 (L): -3.901 -0.022 -2.420 -4.231 -3.350 0.152 RESID 36 (D): -4.165 -0.288 -3.621 -3.168 -3.892 -0.115 RESID 37 (M): 3.256 -0.633 -3.111 -2.288 -3.720 -0.206 RESID 38 (E): 3.799 -0.121 -0.677 -2.481 -2.031 0.182 RESID 39 (G): 2.417 ----- -1.766 -2.717 ----- ----- RESID 40 (A): -5.044 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -2.335 -1.856 -3.498 ----- RESID 52 (V): 2.218 -0.713 -4.280 -2.632 -0.886 0.739 RESID 53 (I): 0.507 -0.805 0.901 -0.207 -5.795 0.046 RESID 54 (V): 4.600 -0.993 -2.700 1.174 -5.184 -0.296 RESID 55 (D): 2.013 -0.058 -1.384 -2.883 -1.507 0.027 RESID 56 (P): ----- -0.118 -2.370 -1.614 -2.344 ----- RESID 57 (D): -0.673 0.129 -2.729 -2.574 -3.800 0.649 RESID 58 (Y): 1.126 -0.344 -2.503 0.367 0.244 0.606 RESID 59 (Y): -2.812 -0.525 ----- 0.098 -2.352 -0.637 RESID 60 (D): -5.262 0.000 -3.783 -2.997 -2.886 0.137 RESID 61 (A): -0.291 -0.221 -2.287 -3.161 -3.046 -0.907 RESID 62 (L): -3.277 -0.389 -2.181 -2.061 -4.626 -0.614 RESID 63 (P): ----- -0.120 -2.430 -2.387 -3.904 ----- RESID 64 (E): 5.083 -0.201 -3.025 -1.896 -4.343 0.200 RESID 65 (P): ----- -0.204 -2.296 -2.531 -4.000 ----- RESID 66 (E): 3.127 0.273 -3.287 -4.389 -3.045 0.118 RESID 67 (D): -0.755 -0.139 -3.068 -2.068 -3.364 -0.114 RESID 68 (D): 0.822 -0.322 -1.944 -1.081 -4.339 0.003 RESID 69 (E): 3.119 0.050 -3.181 -2.784 -4.133 -0.293 RESID 70 (N): 0.562 -0.112 -1.469 -1.965 -2.947 -0.755 RESID 71 (D): -0.847 -0.239 -1.835 -1.977 -3.563 0.573 RESID 72 (M): 0.358 0.070 -0.743 -3.673 0.486 -0.504 RESID 73 (L): 2.920 -0.528 -3.362 -2.146 -3.696 1.231 RESID 74 (D): -2.407 -0.019 -2.550 -2.460 -2.612 -0.298 RESID 75 (L): -1.264 0.128 -2.608 -4.104 -2.214 -0.270 RESID 76 (A): 2.352 0.029 -2.369 -1.762 -4.082 0.495 RESID 77 (Y): -1.015 0.229 -2.674 -4.323 -3.245 -0.453 RESID 78 (G): -0.778 ----- -2.647 -0.717 ----- 0.282 RESID 79 (L): 0.400 -0.424 -2.871 -1.668 -2.796 -0.666 RESID 80 (T): -1.754 0.459 -0.994 -3.321 0.661 1.389 RESID 81 (E): -2.771 -0.090 -2.034 -2.439 -2.845 0.402 RESID 82 (T): -3.372 0.825 -2.027 -2.794 -4.103 0.206 RESID 83 (S): 1.646 0.699 -2.943 -0.432 -2.108 -0.903 RESID 84 (R): -5.322 -0.017 -3.823 -5.224 -1.481 0.672 RESID 85 (L): -2.175 -0.801 ----- -0.553 -1.199 0.757 RESID 88 (Q): ----- 0.262 -4.678 -5.889 -2.103 ----- RESID 89 (I): -2.368 0.135 -3.699 -4.618 -2.779 -0.586 RESID 90 (K): -0.287 -0.530 -2.642 -2.464 -2.400 0.147 RESID 91 (M): -2.296 -0.317 -1.869 -3.067 -4.429 0.131 RESID 92 (S): -0.494 -0.375 -2.666 -1.924 -2.258 -1.456 RESID 93 (K): 2.471 -0.234 -2.911 -1.282 -3.541 0.789 RESID 94 (D): -2.565 -0.149 -4.031 -2.937 -3.200 0.059 RESID 95 (I): -5.141 0.308 -3.568 -2.577 -1.218 -0.168 RESID 96 (D): -3.257 -0.271 -1.376 -0.654 -0.606 -0.691 RESID 97 (G): 5.804 ----- -3.876 -1.778 ----- 1.213 RESID 98 (I): -0.128 1.527 ----- -3.855 -3.991 0.117 RESID 99 (R): ----- 0.047 -2.912 -4.357 -3.281 ----- RESID 100 (V): -1.994 -0.308 -3.676 -4.002 -3.858 -0.470 RESID 101 (A): 1.075 0.382 -1.309 -3.011 -2.992 0.294 RESID 102 (L): 0.291 -0.519 -3.445 1.029 -6.876 -0.429 RESID 103 (P): ----- -0.358 -2.210 -2.589 -3.428 ----- RESID 104 (Q): 2.785 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -1.844 -2.681 -3.652 ----- RESID 106 (T): -0.385 -0.351 -3.500 -2.784 -2.669 -0.071 RESID 107 (R): -0.733 0.434 -3.630 -3.901 -2.666 -0.461 RESID 108 (N): 6.928 0.068 -1.426 -2.384 -1.474 -0.297 RESID 109 (V): 5.429 ----- -4.077 -4.610 -1.301 0.443 RESID 110 (N): 2.738 ----- -3.019 -3.174 -2.645 ----- RESID 111 (N): 0.137 ----- -2.381 -3.313 -0.690 ----- RESID 112 (N): 0.525 -0.133 -3.842 -3.404 -2.955 ----- RESID 113 (D): -5.812 -0.226 -3.264 -2.535 -2.982 -0.532 RESID 114 (F): 3.060 0.605 -4.330 -5.036 -2.140 -0.489 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 91 Average Difference: 0.456 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 95 Average Difference: 0.070 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 2.867 ppm Count: 96 Average Difference: 2.698 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 2.853 ppm Count: 99 Average Difference: 2.575 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 3.169 ppm Count: 93 Average Difference: 2.874 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 85 Average Difference: 0.026 +/- 0.548 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.454 -0.214 RESID 2 (E): C 173.400 173.400 175.227 -1.827 RESID 2 (E): CA 53.600 53.600 55.781 -2.181 RESID 2 (E): CB 27.000 27.000 31.171 -4.171 RESID 3 (E): N 121.100 121.100 123.482 -2.382 RESID 3 (E): HA 4.380 4.380 4.504 -0.124 RESID 3 (E): C 173.000 173.000 175.819 -2.819 RESID 3 (E): CA 54.400 54.400 56.743 -2.343 RESID 3 (E): CB 27.100 27.100 32.076 -4.976 RESID 3 (E): H 8.510 8.510 8.477 0.033 RESID 4 (L): N 122.500 122.500 118.773 3.727 RESID 4 (L): HA 4.550 4.550 4.732 -0.182 RESID 4 (L): C 173.000 173.000 174.905 -1.905 RESID 4 (L): CA 50.500 50.500 53.482 -2.982 RESID 4 (L): CB 41.700 41.700 46.659 -4.959 RESID 4 (L): H 8.470 8.470 8.060 0.410 RESID 5 (K): N 119.200 119.200 118.517 0.683 RESID 5 (K): HA 5.420 5.420 5.191 0.229 RESID 5 (K): C 172.300 172.300 174.432 -2.132 RESID 5 (K): CA 52.300 52.300 55.288 -2.988 RESID 5 (K): CB 33.000 33.000 36.342 -3.341 RESID 5 (K): H 8.580 8.580 8.202 0.378 RESID 6 (I): N 116.900 116.900 122.214 -5.314 RESID 6 (I): HA 4.110 4.110 4.492 -0.382 RESID 6 (I): C 169.800 169.800 173.321 -3.521 RESID 6 (I): CA 55.500 55.500 59.397 -3.897 RESID 6 (I): CB 38.000 38.000 41.129 -3.129 RESID 6 (I): H 8.180 8.180 9.034 -0.854 RESID 7 (T): N 122.800 122.800 125.765 -2.965 RESID 7 (T): HA 5.220 5.220 5.059 0.161 RESID 7 (T): C 169.900 169.900 173.564 -3.664 RESID 7 (T): CA 58.400 58.400 61.227 -2.827 RESID 7 (T): CB 68.700 68.700 69.565 -0.865 RESID 7 (T): H 8.580 8.580 8.474 0.106 RESID 8 (F): N 124.100 124.100 124.678 -0.578 RESID 8 (F): HA 5.150 5.150 5.414 -0.264 RESID 8 (F): C 172.300 172.300 175.262 -2.962 RESID 8 (F): CA 53.600 53.600 55.276 -1.676 RESID 8 (F): CB 40.100 40.100 41.071 -0.971 RESID 8 (F): H 9.300 9.300 9.371 -0.071 RESID 9 (I): N 122.600 122.600 122.400 0.200 RESID 9 (I): HA 4.580 4.580 4.647 -0.067 RESID 9 (I): C 173.600 173.600 176.123 -2.523 RESID 9 (I): CA 58.200 58.200 61.045 -2.845 RESID 9 (I): CB 34.500 34.500 38.168 -3.668 RESID 9 (I): H 9.150 9.150 8.810 0.340 RESID 10 (L): N 126.500 126.500 126.894 -0.394 RESID 10 (L): HA 4.320 4.320 4.433 -0.113 RESID 10 (L): C 176.500 176.500 178.425 -1.925 RESID 10 (L): CA 52.200 52.200 54.758 -2.558 RESID 10 (L): CB 37.500 37.500 42.352 -4.852 RESID 10 (L): H 9.040 9.040 9.029 0.011 RESID 11 (K): N 118.700 118.700 120.501 -1.801 RESID 11 (K): HA 3.960 3.960 4.031 -0.071 RESID 11 (K): C 174.100 174.100 177.507 -3.407 RESID 11 (K): CA 57.400 57.400 58.837 -1.437 RESID 11 (K): CB 28.900 28.900 31.811 -2.911 RESID 11 (K): H 8.610 8.610 9.070 -0.460 RESID 12 (D): N 114.400 114.400 116.588 -2.188 RESID 12 (D): HA 4.520 4.520 4.572 -0.052 RESID 12 (D): C 174.500 174.500 177.151 -2.651 RESID 12 (D): CA 50.400 50.400 52.909 -2.509 RESID 12 (D): CB 37.200 37.200 40.112 -2.912 RESID 12 (D): H 7.660 7.660 7.923 -0.263 RESID 13 (G): N 109.100 109.100 107.818 1.282 RESID 13 (G): C 171.600 171.600 174.900 -3.300 RESID 13 (G): CA 42.400 42.400 45.082 -2.682 RESID 13 (G): H 8.130 8.130 7.898 0.232 RESID 14 (S): N 117.900 117.900 116.895 1.005 RESID 14 (S): HA 4.280 4.280 4.479 -0.199 RESID 14 (S): C 169.000 169.000 173.705 -4.705 RESID 14 (S): CA 56.500 56.500 59.046 -2.546 RESID 14 (S): CB 61.000 61.000 63.947 -2.947 RESID 14 (S): H 8.110 8.110 8.346 -0.236 RESID 15 (Q): N 116.200 116.200 120.345 -4.145 RESID 15 (Q): HA 5.660 5.660 5.189 0.471 RESID 15 (Q): C 173.500 173.500 176.183 -2.683 RESID 15 (Q): CA 51.700 51.700 55.066 -3.366 RESID 15 (Q): CB 29.000 29.000 31.299 -2.299 RESID 15 (Q): H 8.310 8.310 8.435 -0.125 RESID 16 (K): N 122.700 122.700 124.557 -1.857 RESID 16 (K): HA 4.330 4.330 4.716 -0.386 RESID 16 (K): C 171.300 171.300 174.722 -3.422 RESID 16 (K): CA 51.900 51.900 55.065 -3.165 RESID 16 (K): CB 34.000 34.000 35.652 -1.652 RESID 16 (K): H 8.780 8.780 8.999 -0.219 RESID 17 (T): N 120.100 120.100 119.454 0.646 RESID 17 (T): HA 5.220 5.220 4.883 0.337 RESID 17 (T): C 170.500 170.500 173.883 -3.383 RESID 17 (T): CA 58.700 58.700 61.052 -2.352 RESID 17 (T): CB 67.900 67.900 69.588 -1.688 RESID 17 (T): H 8.170 8.170 8.558 -0.388 RESID 18 (Y): N 125.400 125.400 128.048 -2.648 RESID 18 (Y): HA 4.840 4.840 4.793 0.047 RESID 18 (Y): C 173.600 173.600 174.320 -0.720 RESID 18 (Y): CA 53.300 53.300 54.319 -1.019 RESID 18 (Y): CB 39.100 39.100 42.168 -3.068 RESID 18 (Y): H 9.010 9.010 9.188 -0.178 RESID 19 (E): C 174.200 174.200 175.167 -0.967 RESID 19 (E): CA 52.900 52.900 55.174 -2.274 RESID 19 (E): CB 27.300 27.300 31.299 -3.999 RESID 20 (V): N 118.900 118.900 117.980 0.920 RESID 20 (V): HA 4.840 4.840 4.546 0.294 RESID 20 (V): C 171.200 171.200 173.924 -2.724 RESID 20 (V): CA 56.600 56.600 59.591 -2.991 RESID 20 (V): CB 32.700 32.700 34.676 -1.976 RESID 20 (V): H 9.170 9.170 8.563 0.607 RESID 21 (C): N 117.300 117.300 118.809 -1.509 RESID 21 (C): HA 4.760 4.760 4.973 -0.213 RESID 21 (C): C 171.400 171.400 173.788 -2.388 RESID 21 (C): CA 54.900 54.900 57.279 -2.379 RESID 21 (C): CB 27.200 27.200 31.288 -4.088 RESID 21 (C): H 8.690 8.690 8.760 -0.070 RESID 22 (E): N 120.700 120.700 121.713 -1.013 RESID 22 (E): HA 3.410 3.410 4.010 -0.600 RESID 22 (E): C 174.300 174.300 177.258 -2.958 RESID 22 (E): CA 55.100 55.100 58.304 -3.204 RESID 22 (E): CB 26.800 26.800 30.037 -3.236 RESID 22 (E): H 8.530 8.530 8.878 -0.348 RESID 23 (G): N 112.300 112.300 115.147 -2.847 RESID 23 (G): C 171.000 171.000 174.409 -3.409 RESID 23 (G): CA 42.400 42.400 45.082 -2.682 RESID 23 (G): H 8.750 8.750 9.019 -0.269 RESID 24 (E): N 119.200 119.200 121.571 -2.371 RESID 24 (E): HA 4.330 4.330 4.382 -0.052 RESID 24 (E): C 174.400 174.400 176.151 -1.751 RESID 24 (E): CA 54.100 54.100 56.666 -2.566 RESID 24 (E): CB 28.100 28.100 30.415 -2.315 RESID 24 (E): H 7.130 7.130 7.692 -0.562 RESID 25 (T): N 113.600 113.600 117.181 -3.581 RESID 25 (T): HA 5.510 5.510 4.901 0.609 RESID 25 (T): C 173.100 173.100 175.565 -2.465 RESID 25 (T): CA 57.000 57.000 60.576 -3.576 RESID 25 (T): CB 68.700 68.700 70.744 -2.044 RESID 25 (T): H 9.100 9.100 8.331 0.769 RESID 26 (I): N 120.200 120.200 122.889 -2.689 RESID 26 (I): HA 3.630 3.630 3.994 -0.364 RESID 26 (I): C 174.700 174.700 177.555 -2.855 RESID 26 (I): CA 63.700 63.700 63.731 -0.031 RESID 26 (I): CB 33.000 33.000 36.778 -3.777 RESID 26 (I): H 7.860 7.860 8.415 -0.555 RESID 27 (L): N 117.600 117.600 120.021 -2.421 RESID 27 (L): HA 3.750 3.750 4.110 -0.360 RESID 27 (L): C 174.000 174.000 178.978 -4.978 RESID 27 (L): CA 54.900 54.900 57.506 -2.606 RESID 27 (L): CB 39.300 39.300 40.690 -1.390 RESID 27 (L): H 6.580 6.580 7.596 -1.016 RESID 28 (D): N 120.000 120.000 120.509 -0.509 RESID 28 (D): HA 4.250 4.250 4.580 -0.330 RESID 28 (D): C 177.900 177.900 178.643 -0.743 RESID 28 (D): CA 55.000 55.000 57.927 -2.927 RESID 28 (D): CB 36.900 36.900 40.848 -3.948 RESID 28 (D): H 7.900 7.900 7.990 -0.090 RESID 29 (I): N 122.200 122.200 119.679 2.521 RESID 29 (I): HA 3.740 3.740 3.917 -0.177 RESID 29 (I): C 175.700 175.700 178.036 -2.336 RESID 29 (I): CA 62.100 62.100 65.120 -3.020 RESID 29 (I): CB 36.500 36.500 38.070 -1.570 RESID 29 (I): H 8.380 8.380 8.521 -0.141 RESID 30 (A): N 122.600 122.600 123.052 -0.452 RESID 30 (A): HA 3.340 3.340 3.666 -0.326 RESID 30 (A): C 177.400 177.400 179.603 -2.203 RESID 30 (A): CA 52.800 52.800 55.504 -2.704 RESID 30 (A): CB 16.800 16.800 18.114 -1.314 RESID 30 (A): H 8.320 8.320 8.085 0.234 RESID 31 (Q): N 115.900 115.900 115.965 -0.065 RESID 31 (Q): HA 4.160 4.160 4.260 -0.100 RESID 31 (Q): C 178.100 178.100 178.353 -0.253 RESID 31 (Q): CA 56.700 56.700 57.441 -0.741 RESID 31 (Q): CB 25.200 25.200 29.114 -3.914 RESID 31 (Q): H 8.630 8.630 8.352 0.278 RESID 32 (G): N 108.500 108.500 107.834 0.666 RESID 32 (G): C 171.700 171.700 175.349 -3.649 RESID 32 (G): CA 43.200 43.200 46.179 -2.979 RESID 32 (G): H 8.230 8.230 7.860 0.370 RESID 33 (H): N 115.400 115.400 119.532 -4.132 RESID 33 (H): HA 4.430 4.430 4.672 -0.242 RESID 33 (H): C 170.100 170.100 174.463 -4.363 RESID 33 (H): CA 53.400 53.400 56.150 -2.750 RESID 33 (H): CB 25.500 25.500 31.127 -5.627 RESID 33 (H): H 7.030 7.030 8.077 -1.047 RESID 34 (N): N 114.000 114.000 115.684 -1.684 RESID 34 (N): HA 4.330 4.330 4.407 -0.077 RESID 34 (N): C 172.000 172.000 175.227 -3.227 RESID 34 (N): CA 52.100 52.100 53.755 -1.655 RESID 34 (N): CB 34.000 34.000 36.538 -2.538 RESID 34 (N): H 7.680 7.680 7.942 -0.262 RESID 35 (L): N 115.700 115.700 118.717 -3.017 RESID 35 (L): HA 4.250 4.250 4.148 0.102 RESID 35 (L): C 174.900 174.900 177.324 -2.424 RESID 35 (L): CA 51.300 51.300 55.510 -4.210 RESID 35 (L): CB 39.200 39.200 42.594 -3.394 RESID 35 (L): H 7.970 7.970 7.708 0.262 RESID 36 (D): N 120.200 120.200 124.161 -3.961 RESID 36 (D): HA 4.430 4.430 4.603 -0.173 RESID 36 (D): C 171.100 171.100 174.596 -3.496 RESID 36 (D): CA 51.000 51.000 54.105 -3.105 RESID 36 (D): CB 36.200 36.200 39.946 -3.746 RESID 36 (D): H 8.580 8.580 8.616 -0.036 RESID 37 (M): N 123.000 123.000 119.442 3.558 RESID 37 (M): HA 4.280 4.280 4.839 -0.559 RESID 37 (M): C 171.200 171.200 174.345 -3.145 RESID 37 (M): CA 52.800 52.800 55.114 -2.314 RESID 37 (M): CB 33.000 33.000 35.373 -2.373 RESID 37 (M): H 7.690 7.690 7.769 -0.079 RESID 38 (E): N 126.800 126.800 126.029 0.771 RESID 38 (E): HA 4.290 4.290 4.653 -0.363 RESID 38 (E): C 174.300 174.300 175.248 -0.948 RESID 38 (E): CA 53.200 53.200 56.007 -2.807 RESID 38 (E): CB 29.400 29.400 29.785 -0.386 RESID 38 (E): H 8.940 8.940 8.830 0.110 RESID 39 (G): N 112.500 112.500 109.934 2.566 RESID 39 (G): C 171.100 171.100 173.286 -2.186 RESID 39 (G): CA 42.400 42.400 45.757 -3.357 RESID 40 (A): N 120.600 120.600 123.901 -3.301 RESID 51 (H): C 170.700 170.700 174.619 -3.919 RESID 51 (H): CA 52.800 52.800 54.147 -1.347 RESID 51 (H): CB 27.700 27.700 29.082 -1.382 RESID 52 (V): N 119.100 119.100 119.212 -0.112 RESID 52 (V): HA 4.610 4.610 5.314 -0.704 RESID 52 (V): C 170.100 170.100 174.223 -4.123 RESID 52 (V): CA 56.700 56.700 59.072 -2.372 RESID 52 (V): CB 33.800 33.800 35.166 -1.366 RESID 52 (V): H 9.400 9.400 7.839 1.561 RESID 53 (I): N 121.900 121.900 120.591 1.309 RESID 53 (I): HA 4.010 4.010 4.866 -0.856 RESID 53 (I): C 174.400 174.400 173.560 0.840 RESID 53 (I): CA 58.700 58.700 58.783 -0.083 RESID 53 (I): CB 36.300 36.300 42.129 -5.829 RESID 53 (I): H 8.690 8.690 8.726 -0.036 RESID 54 (V): N 129.700 129.700 125.036 4.664 RESID 54 (V): HA 3.870 3.870 4.616 -0.746 RESID 54 (V): C 172.500 172.500 174.811 -2.311 RESID 54 (V): CA 60.900 60.900 59.420 1.480 RESID 54 (V): CB 29.600 29.600 35.236 -5.636 RESID 54 (V): H 8.320 8.320 8.721 -0.401 RESID 55 (D): N 129.000 129.000 127.236 1.764 RESID 55 (D): HA 4.590 4.590 4.663 -0.073 RESID 55 (D): C 173.700 173.700 175.238 -1.538 RESID 55 (D): CA 50.700 50.700 53.478 -2.778 RESID 55 (D): CB 40.500 40.500 41.727 -1.227 RESID 55 (D): H 8.150 8.150 8.094 0.056 RESID 56 (P): HA 4.170 4.170 4.342 -0.172 RESID 56 (P): C 174.900 174.900 177.065 -2.165 RESID 56 (P): CA 63.000 63.000 64.774 -1.774 RESID 56 (P): CB 29.400 29.400 31.817 -2.417 RESID 57 (D): N 117.200 117.200 116.996 0.204 RESID 57 (D): HA 4.370 4.370 4.488 -0.118 RESID 57 (D): C 174.100 174.100 177.879 -3.779 RESID 57 (D): CA 53.700 53.700 57.279 -3.579 RESID 57 (D): CB 36.800 36.800 41.056 -4.256 RESID 57 (D): H 9.110 9.110 8.529 0.581 RESID 58 (Y): N 115.700 115.700 118.988 -3.288 RESID 58 (Y): HA 4.360 4.360 4.461 -0.101 RESID 58 (Y): C 173.200 173.200 177.860 -4.660 RESID 58 (Y): CA 56.700 56.700 59.897 -3.197 RESID 58 (Y): CB 38.900 38.900 38.914 -0.014 RESID 58 (Y): H 8.200 8.200 7.768 0.432 RESID 59 (Y): N 119.800 119.800 121.319 -1.519 RESID 59 (Y): HA 3.780 3.780 4.199 -0.419 RESID 59 (Y): CA 60.100 60.100 59.615 0.484 RESID 59 (Y): CB 36.400 36.400 38.313 -1.913 RESID 59 (Y): H 7.420 7.420 8.427 -1.007 RESID 60 (D): N 115.300 115.300 118.748 -3.448 RESID 60 (D): HA 4.360 4.360 4.557 -0.197 RESID 60 (D): C 173.100 173.100 176.247 -3.147 RESID 60 (D): CA 53.400 53.400 55.378 -1.978 RESID 60 (D): CB 37.500 37.500 40.214 -2.714 RESID 60 (D): H 8.450 8.450 7.770 0.680 RESID 61 (A): N 120.100 120.100 120.707 -0.607 RESID 61 (A): HA 4.180 4.180 4.386 -0.206 RESID 61 (A): C 175.000 175.000 177.096 -2.096 RESID 61 (A): CA 49.300 49.300 52.312 -3.012 RESID 61 (A): CB 16.200 16.200 20.230 -4.030 RESID 61 (A): H 7.310 7.310 7.520 -0.210 RESID 62 (L): N 118.000 118.000 121.767 -3.767 RESID 62 (L): HA 4.290 4.290 4.694 -0.404 RESID 62 (L): C 171.800 171.800 174.825 -3.025 RESID 62 (L): CA 50.100 50.100 52.586 -2.486 RESID 62 (L): CB 38.700 38.700 42.198 -3.498 RESID 62 (L): H 6.780 6.780 7.620 -0.840 RESID 63 (P): HA 4.320 4.320 4.497 -0.177 RESID 63 (P): C 173.500 173.500 176.002 -2.502 RESID 63 (P): CA 59.700 59.700 61.977 -2.276 RESID 63 (P): CB 28.500 28.500 32.314 -3.814 RESID 64 (E): N 124.200 124.200 120.031 4.169 RESID 64 (E): HA 4.180 4.180 4.519 -0.339 RESID 64 (E): C 172.300 172.300 175.685 -3.385 RESID 64 (E): CA 52.500 52.500 54.737 -2.237 RESID 64 (E): CB 25.800 25.800 29.853 -4.053 RESID 64 (E): H 8.550 8.550 8.436 0.114 RESID 65 (P): HA 4.200 4.200 4.499 -0.299 RESID 65 (P): C 174.600 174.600 176.566 -1.966 RESID 65 (P): CA 60.600 60.600 62.490 -1.890 RESID 65 (P): CB 28.500 28.500 32.923 -4.423 RESID 66 (E): N 123.000 123.000 119.078 3.922 RESID 66 (E): HA 4.330 4.330 4.016 0.314 RESID 66 (E): C 174.200 174.200 177.558 -3.358 RESID 66 (E): CA 52.500 52.500 57.146 -4.646 RESID 66 (E): CB 27.300 27.300 30.189 -2.889 RESID 66 (E): H 8.950 8.950 8.450 0.500 RESID 67 (D): N 120.500 120.500 121.669 -1.169 RESID 67 (D): HA 4.240 4.240 4.473 -0.233 RESID 67 (D): C 174.900 174.900 177.391 -2.491 RESID 67 (D): CA 55.400 55.400 57.557 -2.158 RESID 67 (D): CB 37.500 37.500 40.864 -3.365 RESID 67 (D): H 8.710 8.710 8.826 -0.116 RESID 68 (D): N 116.700 116.700 115.895 0.805 RESID 68 (D): HA 4.240 4.240 4.606 -0.366 RESID 68 (D): C 175.500 175.500 177.267 -1.767 RESID 68 (D): CA 54.300 54.300 55.774 -1.474 RESID 68 (D): CB 36.500 36.500 41.062 -4.562 RESID 68 (D): H 8.430 8.430 8.692 -0.262 RESID 69 (E): N 122.700 122.700 118.779 3.921 RESID 69 (E): HA 4.150 4.150 4.225 -0.075 RESID 69 (E): C 175.200 175.200 178.282 -3.082 RESID 69 (E): CA 56.200 56.200 58.893 -2.693 RESID 69 (E): CB 26.000 26.000 30.520 -4.520 RESID 69 (E): H 7.390 7.390 7.725 -0.335 RESID 70 (N): N 118.600 118.600 118.122 0.478 RESID 70 (N): HA 4.360 4.360 4.408 -0.048 RESID 70 (N): C 175.200 175.200 177.181 -1.981 RESID 70 (N): CA 53.700 53.700 55.859 -2.159 RESID 70 (N): CB 34.800 34.800 37.968 -3.168 RESID 70 (N): H 8.010 8.010 8.667 -0.657 RESID 71 (D): N 119.300 119.300 120.150 -0.850 RESID 71 (D): HA 4.250 4.250 4.434 -0.184 RESID 71 (D): C 176.000 176.000 177.986 -1.986 RESID 71 (D): CA 54.600 54.600 56.712 -2.112 RESID 71 (D): CB 37.200 37.200 40.867 -3.667 RESID 71 (D): H 8.250 8.250 7.634 0.616 RESID 72 (M): N 117.400 117.400 117.606 -0.206 RESID 72 (M): HA 4.370 4.370 4.152 0.218 RESID 72 (M): C 177.800 177.800 178.235 -0.435 RESID 72 (M): CA 53.700 53.700 58.421 -4.721 RESID 72 (M): CB 32.400 32.400 32.581 -0.181 RESID 72 (M): H 7.240 7.240 7.658 -0.418 RESID 73 (L): N 122.600 122.600 119.830 2.770 RESID 73 (L): HA 3.760 3.760 4.216 -0.456 RESID 73 (L): C 175.700 175.700 179.409 -3.709 RESID 73 (L): CA 54.900 54.900 56.879 -1.979 RESID 73 (L): CB 38.100 38.100 41.766 -3.666 RESID 73 (L): H 8.680 8.680 7.520 1.160 RESID 74 (D): N 115.500 115.500 118.138 -2.638 RESID 74 (D): HA 4.340 4.340 4.421 -0.081 RESID 74 (D): C 174.700 174.700 177.620 -2.920 RESID 74 (D): CA 54.300 54.300 57.153 -2.853 RESID 74 (D): CB 38.200 38.200 40.654 -2.454 RESID 74 (D): H 7.490 7.490 7.708 -0.218 RESID 75 (L): N 116.300 116.300 117.970 -1.670 RESID 75 (L): HA 4.300 4.300 4.114 0.186 RESID 75 (L): C 174.500 174.500 177.176 -2.676 RESID 75 (L): CA 51.300 51.300 55.576 -4.276 RESID 75 (L): CB 39.600 39.600 41.612 -2.012 RESID 75 (L): H 6.980 6.980 7.380 -0.400 RESID 76 (A): N 123.900 123.900 120.318 3.582 RESID 76 (A): HA 4.100 4.100 4.406 -0.306 RESID 76 (A): C 174.500 174.500 176.255 -1.755 RESID 76 (A): CA 49.500 49.500 50.974 -1.474 RESID 76 (A): CB 15.400 15.400 20.664 -5.264 RESID 76 (A): H 7.690 7.690 7.528 0.162 RESID 77 (Y): N 122.100 122.100 126.365 -4.265 RESID 77 (Y): HA 4.430 4.430 4.274 0.156 RESID 77 (Y): C 174.400 174.400 176.896 -2.496 RESID 77 (Y): CA 54.900 54.900 60.087 -5.187 RESID 77 (Y): CB 35.700 35.700 39.345 -3.645 RESID 77 (Y): H 8.040 8.040 7.854 0.186 RESID 78 (G): N 114.000 114.000 114.786 -0.786 RESID 78 (G): C 171.700 171.700 173.781 -2.081 RESID 78 (G): CA 43.800 43.800 44.721 -0.921 RESID 78 (G): H 8.460 8.460 8.230 0.230 RESID 79 (L): N 119.000 119.000 119.985 -0.985 RESID 79 (L): HA 3.790 3.790 4.206 -0.416 RESID 79 (L): C 173.900 173.900 177.061 -3.161 RESID 79 (L): CA 54.000 54.000 55.123 -1.123 RESID 79 (L): CB 39.900 39.900 42.590 -2.690 RESID 79 (L): H 7.110 7.110 7.846 -0.737 RESID 80 (T): N 118.200 118.200 121.146 -2.946 RESID 80 (T): HA 4.860 4.860 4.442 0.418 RESID 80 (T): C 173.300 173.300 175.560 -2.260 RESID 80 (T): CA 57.600 57.600 61.231 -3.631 RESID 80 (T): CB 71.000 71.000 69.670 1.330 RESID 80 (T): H 9.220 9.220 8.348 0.872 RESID 81 (E): N 118.000 118.000 120.494 -2.494 RESID 81 (E): HA 4.110 4.110 4.160 -0.050 RESID 81 (E): C 173.900 173.900 176.221 -2.321 RESID 81 (E): CA 55.400 55.400 58.056 -2.656 RESID 81 (E): CB 26.700 26.700 29.427 -2.727 RESID 81 (E): H 9.040 9.040 8.783 0.257 RESID 82 (T): N 106.500 106.500 106.717 -0.217 RESID 82 (T): HA 3.950 3.950 2.872 1.078 RESID 82 (T): C 171.700 171.700 173.252 -1.552 RESID 82 (T): CA 56.800 56.800 59.518 -2.718 RESID 82 (T): CB 63.800 63.800 68.057 -4.257 RESID 82 (T): H 7.670 7.670 7.444 0.226 RESID 83 (S): N 121.400 121.400 118.141 3.259 RESID 83 (S): HA 5.080 5.080 4.483 0.597 RESID 83 (S): C 170.900 170.900 173.601 -2.701 RESID 83 (S): CA 59.000 59.000 59.074 -0.074 RESID 83 (S): CB 61.700 61.700 63.965 -2.265 RESID 83 (S): H 6.940 6.940 7.712 -0.772 RESID 84 (R): N 119.000 119.000 123.640 -4.640 RESID 84 (R): HA 4.870 4.870 4.843 0.027 RESID 84 (R): C 172.400 172.400 174.573 -2.173 RESID 84 (R): CA 49.300 49.300 54.609 -5.309 RESID 84 (R): CB 32.400 32.400 34.893 -2.493 RESID 84 (R): H 9.300 9.300 8.873 0.427 RESID 85 (L): N 120.600 120.600 119.096 1.504 RESID 85 (L): HA 3.780 3.780 4.936 -1.156 RESID 85 (L): CA 53.700 53.700 53.958 -0.258 RESID 85 (L): CB 40.000 40.000 43.748 -3.748 RESID 85 (L): H 9.430 9.430 8.609 0.821 RESID 88 (Q): HA 4.430 4.430 4.353 0.077 RESID 88 (Q): C 172.500 172.500 174.909 -2.409 RESID 88 (Q): CA 51.000 51.000 56.669 -5.668 RESID 88 (Q): CB 27.000 27.000 29.928 -2.929 RESID 89 (I): N 118.700 118.700 120.668 -1.968 RESID 89 (I): HA 4.200 4.200 4.056 0.144 RESID 89 (I): C 171.000 171.000 174.346 -3.346 RESID 89 (I): CA 57.000 57.000 60.279 -3.280 RESID 89 (I): CB 36.300 36.300 38.675 -2.375 RESID 89 (I): H 6.960 6.960 7.935 -0.975 RESID 90 (K): N 124.100 124.100 126.208 -2.108 RESID 90 (K): HA 4.450 4.450 5.088 -0.638 RESID 90 (K): C 173.500 173.500 175.661 -2.161 RESID 90 (K): CA 51.500 51.500 53.626 -2.126 RESID 90 (K): CB 31.900 31.900 34.610 -2.710 RESID 90 (K): H 8.320 8.320 7.987 0.333 RESID 91 (M): N 118.300 118.300 119.620 -1.320 RESID 91 (M): HA 4.330 4.330 4.609 -0.279 RESID 91 (M): C 174.300 174.300 176.234 -1.934 RESID 91 (M): CA 51.800 51.800 55.234 -3.434 RESID 91 (M): CB 27.200 27.200 31.828 -4.628 RESID 91 (M): H 8.620 8.620 8.527 0.093 RESID 92 (S): N 116.600 116.600 117.339 -0.739 RESID 92 (S): HA 4.610 4.610 4.745 -0.135 RESID 92 (S): C 171.300 171.300 175.290 -3.990 RESID 92 (S): CA 54.000 54.000 56.123 -2.123 RESID 92 (S): CB 63.700 63.700 66.161 -2.461 RESID 92 (S): H 6.980 6.980 8.287 -1.307 RESID 93 (K): N 121.700 121.700 121.381 0.319 RESID 93 (K): HA 3.970 3.970 4.043 -0.073 RESID 93 (K): C 175.200 175.200 178.188 -2.988 RESID 93 (K): CA 56.700 56.700 59.034 -2.334 RESID 93 (K): CB 29.100 29.100 32.181 -3.081 RESID 93 (K): H 9.270 9.270 8.919 0.351 RESID 94 (D): N 116.600 116.600 119.573 -2.973 RESID 94 (D): HA 4.360 4.360 4.501 -0.141 RESID 94 (D): C 174.300 174.300 177.665 -3.365 RESID 94 (D): CA 53.700 53.700 56.176 -2.476 RESID 94 (D): CB 37.900 37.900 41.191 -3.291 RESID 94 (D): H 8.040 8.040 7.755 0.285 RESID 95 (I): N 108.900 108.900 113.010 -4.110 RESID 95 (I): HA 4.660 4.660 4.430 0.230 RESID 95 (I): C 170.600 170.600 175.382 -4.782 RESID 95 (I): CA 57.300 57.300 61.000 -3.700 RESID 95 (I): CB 35.200 35.200 38.041 -2.841 RESID 95 (I): H 7.280 7.280 7.494 -0.214 RESID 96 (D): N 119.700 119.700 122.410 -2.710 RESID 96 (D): HA 4.180 4.180 4.435 -0.255 RESID 96 (D): C 174.900 174.900 176.663 -1.763 RESID 96 (D): CA 53.700 53.700 55.044 -1.344 RESID 96 (D): CB 39.000 39.000 39.728 -0.728 RESID 96 (D): H 6.960 6.960 7.938 -0.978 RESID 97 (G): N 118.500 118.500 112.936 5.564 RESID 97 (G): C 170.500 170.500 174.050 -3.550 RESID 97 (G): CA 42.300 42.300 44.559 -2.259 RESID 97 (G): H 9.260 9.260 8.502 0.758 RESID 98 (I): N 121.300 121.300 122.024 -0.724 RESID 98 (I): HA 4.600 4.600 2.136 2.464 RESID 98 (I): CA 58.600 58.600 62.114 -3.514 RESID 98 (I): CB 34.700 34.700 38.373 -3.673 RESID 98 (I): H 7.660 7.660 8.208 -0.548 RESID 99 (R): HA 5.350 5.350 5.152 0.198 RESID 99 (R): C 172.200 172.200 175.134 -2.934 RESID 99 (R): CA 50.100 50.100 54.447 -4.347 RESID 99 (R): CB 30.500 30.500 33.447 -2.947 RESID 100 (V): N 115.100 115.100 116.699 -1.599 RESID 100 (V): HA 4.820 4.820 5.052 -0.232 RESID 100 (V): C 169.600 169.600 173.387 -3.787 RESID 100 (V): CA 55.200 55.200 58.976 -3.776 RESID 100 (V): CB 32.100 32.100 35.835 -3.735 RESID 100 (V): H 8.440 8.440 8.925 -0.485 RESID 101 (A): N 123.500 123.500 122.683 0.817 RESID 101 (A): HA 5.310 5.310 4.892 0.418 RESID 101 (A): C 174.400 174.400 175.593 -1.193 RESID 101 (A): CA 47.000 47.000 50.309 -3.309 RESID 101 (A): CB 18.800 18.800 21.245 -2.445 RESID 101 (A): H 9.070 9.070 8.946 0.124 RESID 102 (L): N 120.600 120.600 118.430 2.170 RESID 102 (L): HA 4.570 4.570 5.232 -0.662 RESID 102 (L): C 171.900 171.900 174.370 -2.470 RESID 102 (L): CA 53.000 53.000 51.904 1.096 RESID 102 (L): CB 37.900 37.900 41.490 -3.590 RESID 102 (L): H 8.230 8.230 8.595 -0.365 RESID 103 (P): HA 4.290 4.290 4.290 0.000 RESID 103 (P): C 173.400 173.400 177.425 -4.025 RESID 103 (P): CA 59.600 59.600 62.472 -2.872 RESID 103 (P): CB 29.200 29.200 32.281 -3.081 RESID 104 (Q): N 122.000 122.000 117.994 4.006 RESID 105 (M): C 172.800 172.800 174.981 -2.181 RESID 105 (M): CA 52.200 52.200 55.941 -3.741 RESID 105 (M): CB 31.300 31.300 31.889 -0.589 RESID 106 (T): N 114.500 114.500 117.959 -3.459 RESID 106 (T): HA 4.370 4.370 4.035 0.335 RESID 106 (T): C 170.700 170.700 173.279 -2.579 RESID 106 (T): CA 58.500 58.500 63.620 -5.120 RESID 106 (T): CB 67.900 67.900 68.874 -0.974 RESID 106 (T): H 8.220 8.220 8.403 -0.183 RESID 107 (R): N 122.800 122.800 125.314 -2.514 RESID 107 (R): HA 4.240 4.240 4.549 -0.309 RESID 107 (R): C 172.400 172.400 176.102 -3.702 RESID 107 (R): CA 53.000 53.000 55.569 -2.568 RESID 107 (R): CB 27.100 27.100 32.327 -5.227 RESID 107 (R): H 8.220 8.220 8.526 -0.306 RESID 108 (N): N 121.900 121.900 121.753 0.147 RESID 108 (N): HA 4.420 4.420 4.598 -0.178 RESID 108 (N): C 174.200 174.200 175.479 -1.279 RESID 108 (N): CA 51.800 51.800 53.763 -1.963 RESID 108 (N): CB 36.400 36.400 39.277 -2.877 RESID 108 (N): H 8.320 8.320 8.866 -0.546 RESID 109 (V): N 121.200 121.200 119.570 1.630 RESID 109 (V): C 173.000 173.000 175.632 -2.632 RESID 109 (V): CA 60.400 60.400 62.639 -2.239 RESID 109 (V): CB 30.400 30.400 29.860 0.540 RESID 109 (V): H 8.450 8.450 8.334 0.116 RESID 110 (N): N 121.200 121.200 119.231 1.969 RESID 110 (N): C 172.100 172.100 175.862 -3.762 RESID 110 (N): CA 50.400 50.400 53.610 -3.210 RESID 110 (N): CB 36.200 36.200 38.839 -2.639 RESID 111 (N): N 119.500 119.500 115.387 4.113 RESID 111 (N): C 172.200 172.200 174.952 -2.752 RESID 111 (N): CA 50.700 50.700 53.915 -3.215 RESID 111 (N): CB 36.200 36.200 36.878 -0.678 RESID 112 (N): N 118.800 118.800 118.444 0.356 RESID 112 (N): HA 4.580 4.580 4.614 -0.034 RESID 112 (N): C 172.000 172.000 175.120 -3.120 RESID 112 (N): CA 50.600 50.600 53.433 -2.833 RESID 112 (N): CB 36.300 36.300 39.541 -3.241 RESID 113 (D): N 120.000 120.000 118.655 1.345 RESID 113 (D): HA 4.440 4.440 4.214 0.226 RESID 113 (D): C 173.000 173.000 175.779 -2.779 RESID 113 (D): CA 51.600 51.600 54.602 -3.002 RESID 113 (D): CB 38.100 38.100 40.957 -2.857 RESID 113 (D): H 8.060 8.060 8.153 -0.093 RESID 114 (F): N 120.000 120.000 119.718 0.282 RESID 114 (F): HA 4.610 4.610 4.885 -0.275 RESID 114 (F): C 172.300 172.300 175.355 -3.055 RESID 114 (F): CA 54.900 54.900 57.132 -2.232 RESID 114 (F): CB 36.500 36.500 38.671 -2.171 RESID 114 (F): H 8.000 8.000 7.647 0.353 N HA C CA CB H RESID 3 (E): -2.382 -0.124 -2.819 -2.343 -4.976 0.033 RESID 4 (L): 3.727 -0.182 -1.905 -2.982 -4.959 0.410 RESID 5 (K): 0.683 0.229 -2.132 -2.988 -3.341 0.378 RESID 6 (I): -5.314 -0.382 -3.521 -3.897 -3.129 -0.854 RESID 7 (T): -2.965 0.161 -3.664 -2.827 -0.865 0.106 RESID 8 (F): -0.578 -0.264 -2.962 -1.676 -0.971 -0.071 RESID 9 (I): 0.200 -0.067 -2.523 -2.845 -3.668 0.340 RESID 10 (L): -0.394 -0.113 -1.925 -2.558 -4.852 0.011 RESID 11 (K): -1.801 -0.071 -3.407 -1.437 -2.911 -0.460 RESID 12 (D): -2.188 -0.052 -2.651 -2.509 -2.912 -0.263 RESID 13 (G): 1.282 ----- -3.300 -2.682 ----- 0.232 RESID 14 (S): 1.005 -0.199 -4.705 -2.546 -2.947 -0.236 RESID 15 (Q): -4.145 0.471 -2.683 -3.366 -2.299 -0.125 RESID 16 (K): -1.857 -0.386 -3.422 -3.165 -1.652 -0.219 RESID 17 (T): 0.646 0.337 -3.383 -2.352 -1.688 -0.388 RESID 18 (Y): -2.648 0.047 -0.720 -1.019 -3.068 -0.178 RESID 19 (E): ----- ----- -0.967 -2.274 -3.999 ----- RESID 20 (V): 0.920 0.294 -2.724 -2.991 -1.976 0.607 RESID 21 (C): -1.509 -0.213 -2.388 -2.379 -4.088 -0.070 RESID 22 (E): -1.013 -0.600 -2.958 -3.204 -3.236 -0.348 RESID 23 (G): -2.847 ----- -3.409 -2.682 ----- -0.269 RESID 24 (E): -2.371 -0.052 -1.751 -2.566 -2.315 -0.562 RESID 25 (T): -3.581 0.609 -2.465 -3.576 -2.044 0.769 RESID 26 (I): -2.689 -0.364 -2.855 -0.031 -3.777 -0.555 RESID 27 (L): -2.421 -0.360 -4.978 -2.606 -1.390 -1.016 RESID 28 (D): -0.509 -0.330 -0.743 -2.927 -3.948 -0.090 RESID 29 (I): 2.521 -0.177 -2.336 -3.020 -1.570 -0.141 RESID 30 (A): -0.452 -0.326 -2.203 -2.704 -1.314 0.234 RESID 31 (Q): -0.065 -0.100 -0.253 -0.741 -3.914 0.278 RESID 32 (G): 0.666 ----- -3.649 -2.979 ----- 0.370 RESID 33 (H): -4.132 -0.242 -4.363 -2.750 -5.627 -1.047 RESID 34 (N): -1.684 -0.077 -3.227 -1.655 -2.538 -0.262 RESID 35 (L): -3.017 0.102 -2.424 -4.210 -3.394 0.262 RESID 36 (D): -3.961 -0.173 -3.496 -3.105 -3.746 -0.036 RESID 37 (M): 3.558 -0.559 -3.145 -2.314 -2.373 -0.079 RESID 38 (E): 0.771 -0.363 -0.948 -2.807 -0.386 0.110 RESID 39 (G): 2.566 ----- -2.186 -3.357 ----- ----- RESID 40 (A): -3.301 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -3.919 -1.347 -1.382 ----- RESID 52 (V): -0.112 -0.704 -4.123 -2.372 -1.366 1.561 RESID 53 (I): 1.309 -0.856 0.840 -0.083 -5.829 -0.036 RESID 54 (V): 4.664 -0.746 -2.311 1.480 -5.636 -0.401 RESID 55 (D): 1.764 -0.073 -1.538 -2.778 -1.227 0.056 RESID 56 (P): ----- -0.172 -2.165 -1.774 -2.417 ----- RESID 57 (D): 0.204 -0.118 -3.779 -3.579 -4.256 0.581 RESID 58 (Y): -3.288 -0.101 -4.660 -3.197 -0.014 0.432 RESID 59 (Y): -1.519 -0.419 ----- 0.484 -1.913 -1.007 RESID 60 (D): -3.448 -0.197 -3.147 -1.978 -2.714 0.680 RESID 61 (A): -0.607 -0.206 -2.096 -3.012 -4.030 -0.210 RESID 62 (L): -3.767 -0.404 -3.025 -2.486 -3.498 -0.840 RESID 63 (P): ----- -0.177 -2.502 -2.276 -3.814 ----- RESID 64 (E): 4.169 -0.339 -3.385 -2.237 -4.053 0.114 RESID 65 (P): ----- -0.299 -1.966 -1.890 -4.423 ----- RESID 66 (E): 3.922 0.314 -3.358 -4.646 -2.889 0.500 RESID 67 (D): -1.169 -0.233 -2.491 -2.158 -3.365 -0.116 RESID 68 (D): 0.805 -0.366 -1.767 -1.474 -4.562 -0.262 RESID 69 (E): 3.921 -0.075 -3.082 -2.693 -4.520 -0.335 RESID 70 (N): 0.478 -0.048 -1.981 -2.159 -3.168 -0.657 RESID 71 (D): -0.850 -0.184 -1.986 -2.112 -3.667 0.616 RESID 72 (M): -0.206 0.218 -0.435 -4.721 -0.181 -0.418 RESID 73 (L): 2.770 -0.456 -3.709 -1.979 -3.666 1.160 RESID 74 (D): -2.638 -0.081 -2.920 -2.853 -2.454 -0.218 RESID 75 (L): -1.670 0.186 -2.676 -4.276 -2.012 -0.400 RESID 76 (A): 3.582 -0.306 -1.755 -1.474 -5.264 0.162 RESID 77 (Y): -4.265 0.156 -2.496 -5.187 -3.645 0.186 RESID 78 (G): -0.786 ----- -2.081 -0.921 ----- 0.230 RESID 79 (L): -0.985 -0.416 -3.161 -1.123 -2.690 -0.737 RESID 80 (T): -2.946 0.418 -2.260 -3.631 1.330 0.872 RESID 81 (E): -2.494 -0.050 -2.321 -2.656 -2.727 0.257 RESID 82 (T): -0.217 1.078 -1.552 -2.718 -4.257 0.226 RESID 83 (S): 3.259 0.597 -2.701 -0.074 -2.265 -0.772 RESID 84 (R): -4.640 0.027 -2.173 -5.309 -2.493 0.427 RESID 85 (L): 1.504 -1.156 ----- -0.258 -3.748 0.821 RESID 88 (Q): ----- 0.077 -2.409 -5.668 -2.929 ----- RESID 89 (I): -1.968 0.144 -3.346 -3.280 -2.375 -0.975 RESID 90 (K): -2.108 -0.638 -2.161 -2.126 -2.710 0.333 RESID 91 (M): -1.320 -0.279 -1.934 -3.434 -4.628 0.093 RESID 92 (S): -0.739 -0.135 -3.990 -2.123 -2.461 -1.307 RESID 93 (K): 0.319 -0.073 -2.988 -2.334 -3.081 0.351 RESID 94 (D): -2.973 -0.141 -3.365 -2.476 -3.291 0.285 RESID 95 (I): -4.110 0.230 -4.782 -3.700 -2.841 -0.214 RESID 96 (D): -2.710 -0.255 -1.763 -1.344 -0.728 -0.978 RESID 97 (G): 5.564 ----- -3.550 -2.259 ----- 0.758 RESID 98 (I): -0.724 2.464 ----- -3.514 -3.673 -0.548 RESID 99 (R): ----- 0.198 -2.934 -4.347 -2.947 ----- RESID 100 (V): -1.599 -0.232 -3.787 -3.776 -3.735 -0.485 RESID 101 (A): 0.817 0.418 -1.193 -3.309 -2.445 0.124 RESID 102 (L): 2.170 -0.662 -2.470 1.096 -3.590 -0.365 RESID 103 (P): ----- 0.000 -4.025 -2.872 -3.081 ----- RESID 104 (Q): 4.006 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -2.181 -3.741 -0.589 ----- RESID 106 (T): -3.459 0.335 -2.579 -5.120 -0.974 -0.183 RESID 107 (R): -2.514 -0.309 -3.702 -2.568 -5.227 -0.306 RESID 108 (N): 0.147 -0.178 -1.279 -1.963 -2.877 -0.546 RESID 109 (V): 1.630 ----- -2.632 -2.239 0.540 0.116 RESID 110 (N): 1.969 ----- -3.762 -3.210 -2.639 ----- RESID 111 (N): 4.113 ----- -2.752 -3.215 -0.678 ----- RESID 112 (N): 0.356 -0.034 -3.120 -2.833 -3.241 ----- RESID 113 (D): 1.345 0.226 -2.779 -3.002 -2.857 -0.093 RESID 114 (F): 0.282 -0.275 -3.055 -2.232 -2.171 0.353 DATA CS_STAT_INFO N RMS: 2.530 ppm Count: 91 Average Difference: 0.484 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 95 Average Difference: 0.069 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 2.854 ppm Count: 96 Average Difference: 2.669 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 2.843 ppm Count: 99 Average Difference: 2.559 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 3.203 ppm Count: 93 Average Difference: 2.883 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 85 Average Difference: 0.050 +/- 0.525 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.346 -0.106 RESID 2 (E): C 173.400 173.400 176.040 -2.640 RESID 2 (E): CA 53.600 53.600 55.484 -1.884 RESID 2 (E): CB 27.000 27.000 30.857 -3.857 RESID 3 (E): N 121.100 121.100 121.309 -0.209 RESID 3 (E): HA 4.380 4.380 4.356 0.024 RESID 3 (E): C 173.000 173.000 175.831 -2.831 RESID 3 (E): CA 54.400 54.400 56.505 -2.105 RESID 3 (E): CB 27.100 27.100 29.322 -2.221 RESID 3 (E): H 8.510 8.510 8.658 -0.148 RESID 4 (L): N 122.500 122.500 125.076 -2.576 RESID 4 (L): HA 4.550 4.550 4.791 -0.241 RESID 4 (L): C 173.000 173.000 175.737 -2.737 RESID 4 (L): CA 50.500 50.500 52.649 -2.149 RESID 4 (L): CB 41.700 41.700 45.780 -4.080 RESID 4 (L): H 8.470 8.470 8.233 0.237 RESID 5 (K): N 119.200 119.200 119.093 0.107 RESID 5 (K): HA 5.420 5.420 5.242 0.178 RESID 5 (K): C 172.300 172.300 174.701 -2.401 RESID 5 (K): CA 52.300 52.300 54.738 -2.438 RESID 5 (K): CB 33.000 33.000 36.383 -3.383 RESID 5 (K): H 8.580 8.580 8.211 0.369 RESID 6 (I): N 116.900 116.900 121.530 -4.630 RESID 6 (I): HA 4.110 4.110 4.571 -0.461 RESID 6 (I): C 169.800 169.800 173.512 -3.712 RESID 6 (I): CA 55.500 55.500 59.501 -4.001 RESID 6 (I): CB 38.000 38.000 40.955 -2.955 RESID 6 (I): H 8.180 8.180 8.947 -0.767 RESID 7 (T): N 122.800 122.800 125.509 -2.709 RESID 7 (T): HA 5.220 5.220 5.084 0.136 RESID 7 (T): C 169.900 169.900 173.668 -3.768 RESID 7 (T): CA 58.400 58.400 61.211 -2.811 RESID 7 (T): CB 68.700 68.700 69.649 -0.949 RESID 7 (T): H 8.580 8.580 8.654 -0.074 RESID 8 (F): N 124.100 124.100 124.968 -0.868 RESID 8 (F): HA 5.150 5.150 5.445 -0.295 RESID 8 (F): C 172.300 172.300 174.920 -2.620 RESID 8 (F): CA 53.600 53.600 55.318 -1.718 RESID 8 (F): CB 40.100 40.100 41.624 -1.524 RESID 8 (F): H 9.300 9.300 9.362 -0.062 RESID 9 (I): N 122.600 122.600 122.317 0.283 RESID 9 (I): HA 4.580 4.580 5.004 -0.424 RESID 9 (I): C 173.600 173.600 175.593 -1.993 RESID 9 (I): CA 58.200 58.200 60.404 -2.204 RESID 9 (I): CB 34.500 34.500 38.535 -4.035 RESID 9 (I): H 9.150 9.150 8.771 0.379 RESID 10 (L): N 126.500 126.500 126.408 0.092 RESID 10 (L): HA 4.320 4.320 4.524 -0.204 RESID 10 (L): C 176.500 176.500 178.257 -1.757 RESID 10 (L): CA 52.200 52.200 54.117 -1.917 RESID 10 (L): CB 37.500 37.500 42.713 -5.213 RESID 10 (L): H 9.040 9.040 9.043 -0.003 RESID 11 (K): N 118.700 118.700 119.634 -0.934 RESID 11 (K): HA 3.960 3.960 4.204 -0.244 RESID 11 (K): C 174.100 174.100 177.710 -3.610 RESID 11 (K): CA 57.400 57.400 58.543 -1.143 RESID 11 (K): CB 28.900 28.900 32.122 -3.222 RESID 11 (K): H 8.610 8.610 9.028 -0.418 RESID 12 (D): N 114.400 114.400 117.706 -3.306 RESID 12 (D): HA 4.520 4.520 4.695 -0.175 RESID 12 (D): C 174.500 174.500 176.843 -2.343 RESID 12 (D): CA 50.400 50.400 54.053 -3.654 RESID 12 (D): CB 37.200 37.200 40.626 -3.425 RESID 12 (D): H 7.660 7.660 8.158 -0.498 RESID 13 (G): N 109.100 109.100 108.394 0.706 RESID 13 (G): C 171.600 171.600 174.417 -2.817 RESID 13 (G): CA 42.400 42.400 45.625 -3.225 RESID 13 (G): H 8.130 8.130 8.193 -0.063 RESID 14 (S): N 117.900 117.900 116.013 1.887 RESID 14 (S): HA 4.280 4.280 4.335 -0.055 RESID 14 (S): C 169.000 169.000 173.695 -4.695 RESID 14 (S): CA 56.500 56.500 58.711 -2.211 RESID 14 (S): CB 61.000 61.000 63.878 -2.878 RESID 14 (S): H 8.110 8.110 8.012 0.098 RESID 15 (Q): N 116.200 116.200 121.363 -5.163 RESID 15 (Q): HA 5.660 5.660 5.159 0.501 RESID 15 (Q): C 173.500 173.500 176.014 -2.514 RESID 15 (Q): CA 51.700 51.700 55.139 -3.439 RESID 15 (Q): CB 29.000 29.000 30.953 -1.953 RESID 15 (Q): H 8.310 8.310 8.549 -0.239 RESID 16 (K): N 122.700 122.700 125.937 -3.237 RESID 16 (K): HA 4.330 4.330 4.554 -0.224 RESID 16 (K): C 171.300 171.300 174.563 -3.263 RESID 16 (K): CA 51.900 51.900 54.790 -2.890 RESID 16 (K): CB 34.000 34.000 34.923 -0.923 RESID 16 (K): H 8.780 8.780 8.620 0.160 RESID 17 (T): N 120.100 120.100 118.948 1.152 RESID 17 (T): HA 5.220 5.220 4.932 0.288 RESID 17 (T): C 170.500 170.500 173.682 -3.182 RESID 17 (T): CA 58.700 58.700 60.464 -1.764 RESID 17 (T): CB 67.900 67.900 69.744 -1.844 RESID 17 (T): H 8.170 8.170 8.400 -0.230 RESID 18 (Y): N 125.400 125.400 126.539 -1.139 RESID 18 (Y): HA 4.840 4.840 4.765 0.075 RESID 18 (Y): C 173.600 173.600 174.165 -0.565 RESID 18 (Y): CA 53.300 53.300 55.356 -2.056 RESID 18 (Y): CB 39.100 39.100 42.491 -3.391 RESID 18 (Y): H 9.010 9.010 8.982 0.028 RESID 19 (E): C 174.200 174.200 175.920 -1.720 RESID 19 (E): CA 52.900 52.900 56.654 -3.754 RESID 19 (E): CB 27.300 27.300 30.661 -3.361 RESID 20 (V): N 118.900 118.900 119.884 -0.984 RESID 20 (V): HA 4.840 4.840 4.567 0.273 RESID 20 (V): C 171.200 171.200 174.535 -3.335 RESID 20 (V): CA 56.600 56.600 60.138 -3.538 RESID 20 (V): CB 32.700 32.700 35.046 -2.346 RESID 20 (V): H 9.170 9.170 8.356 0.814 RESID 21 (C): N 117.300 117.300 119.393 -2.093 RESID 21 (C): HA 4.760 4.760 5.191 -0.431 RESID 21 (C): C 171.400 171.400 175.606 -4.206 RESID 21 (C): CA 54.900 54.900 57.372 -2.472 RESID 21 (C): CB 27.200 27.200 29.136 -1.936 RESID 21 (C): H 8.690 8.690 8.565 0.125 RESID 22 (E): N 120.700 120.700 119.756 0.944 RESID 22 (E): HA 3.410 3.410 4.161 -0.751 RESID 22 (E): C 174.300 174.300 177.236 -2.936 RESID 22 (E): CA 55.100 55.100 56.421 -1.321 RESID 22 (E): CB 26.800 26.800 29.402 -2.602 RESID 22 (E): H 8.530 8.530 8.473 0.057 RESID 23 (G): N 112.300 112.300 110.355 1.945 RESID 23 (G): C 171.000 171.000 174.657 -3.657 RESID 23 (G): CA 42.400 42.400 45.613 -3.213 RESID 23 (G): H 8.750 8.750 8.807 -0.057 RESID 24 (E): N 119.200 119.200 121.557 -2.357 RESID 24 (E): HA 4.330 4.330 4.386 -0.056 RESID 24 (E): C 174.400 174.400 176.183 -1.783 RESID 24 (E): CA 54.100 54.100 56.403 -2.303 RESID 24 (E): CB 28.100 28.100 29.998 -1.898 RESID 24 (E): H 7.130 7.130 8.081 -0.951 RESID 25 (T): N 113.600 113.600 117.703 -4.103 RESID 25 (T): HA 5.510 5.510 4.839 0.671 RESID 25 (T): C 173.100 173.100 175.798 -2.698 RESID 25 (T): CA 57.000 57.000 61.222 -4.222 RESID 25 (T): CB 68.700 68.700 70.401 -1.701 RESID 25 (T): H 9.100 9.100 8.402 0.698 RESID 26 (I): N 120.200 120.200 125.192 -4.992 RESID 26 (I): HA 3.630 3.630 3.961 -0.331 RESID 26 (I): C 174.700 174.700 177.776 -3.076 RESID 26 (I): CA 63.700 63.700 64.817 -1.117 RESID 26 (I): CB 33.000 33.000 37.887 -4.887 RESID 26 (I): H 7.860 7.860 8.447 -0.587 RESID 27 (L): N 117.600 117.600 121.704 -4.104 RESID 27 (L): HA 3.750 3.750 4.048 -0.298 RESID 27 (L): C 174.000 174.000 177.829 -3.829 RESID 27 (L): CA 54.900 54.900 58.266 -3.366 RESID 27 (L): CB 39.300 39.300 41.189 -1.889 RESID 27 (L): H 6.580 6.580 7.894 -1.314 RESID 28 (D): N 120.000 120.000 120.256 -0.256 RESID 28 (D): HA 4.250 4.250 4.437 -0.187 RESID 28 (D): C 177.900 177.900 179.301 -1.401 RESID 28 (D): CA 55.000 55.000 57.904 -2.904 RESID 28 (D): CB 36.900 36.900 40.723 -3.823 RESID 28 (D): H 7.900 7.900 8.263 -0.363 RESID 29 (I): N 122.200 122.200 120.422 1.778 RESID 29 (I): HA 3.740 3.740 4.053 -0.313 RESID 29 (I): C 175.700 175.700 177.562 -1.862 RESID 29 (I): CA 62.100 62.100 64.420 -2.320 RESID 29 (I): CB 36.500 36.500 38.009 -1.509 RESID 29 (I): H 8.380 8.380 8.308 0.072 RESID 30 (A): N 122.600 122.600 123.928 -1.328 RESID 30 (A): HA 3.340 3.340 3.678 -0.338 RESID 30 (A): C 177.400 177.400 179.421 -2.021 RESID 30 (A): CA 52.800 52.800 55.602 -2.802 RESID 30 (A): CB 16.800 16.800 18.224 -1.424 RESID 30 (A): H 8.320 8.320 8.321 -0.001 RESID 31 (Q): N 115.900 115.900 116.404 -0.504 RESID 31 (Q): HA 4.160 4.160 4.204 -0.044 RESID 31 (Q): C 178.100 178.100 179.432 -1.332 RESID 31 (Q): CA 56.700 56.700 58.105 -1.405 RESID 31 (Q): CB 25.200 25.200 29.003 -3.803 RESID 31 (Q): H 8.630 8.630 8.638 -0.008 RESID 32 (G): N 108.500 108.500 108.247 0.253 RESID 32 (G): C 171.700 171.700 175.225 -3.525 RESID 32 (G): CA 43.200 43.200 46.840 -3.639 RESID 32 (G): H 8.230 8.230 8.168 0.062 RESID 33 (H): N 115.400 115.400 118.423 -3.023 RESID 33 (H): HA 4.430 4.430 4.678 -0.248 RESID 33 (H): C 170.100 170.100 174.289 -4.189 RESID 33 (H): CA 53.400 53.400 56.162 -2.762 RESID 33 (H): CB 25.500 25.500 30.898 -5.398 RESID 33 (H): H 7.030 7.030 7.882 -0.852 RESID 34 (N): N 114.000 114.000 117.466 -3.466 RESID 34 (N): HA 4.330 4.330 4.274 0.056 RESID 34 (N): C 172.000 172.000 175.092 -3.092 RESID 34 (N): CA 52.100 52.100 54.200 -2.100 RESID 34 (N): CB 34.000 34.000 36.506 -2.506 RESID 34 (N): H 7.680 7.680 7.748 -0.068 RESID 35 (L): N 115.700 115.700 118.954 -3.254 RESID 35 (L): HA 4.250 4.250 4.181 0.069 RESID 35 (L): C 174.900 174.900 177.510 -2.610 RESID 35 (L): CA 51.300 51.300 55.546 -4.246 RESID 35 (L): CB 39.200 39.200 42.438 -3.238 RESID 35 (L): H 7.970 7.970 7.737 0.233 RESID 36 (D): N 120.200 120.200 124.128 -3.928 RESID 36 (D): HA 4.430 4.430 4.594 -0.164 RESID 36 (D): C 171.100 171.100 174.927 -3.827 RESID 36 (D): CA 51.000 51.000 54.797 -3.796 RESID 36 (D): CB 36.200 36.200 40.074 -3.874 RESID 36 (D): H 8.580 8.580 8.682 -0.102 RESID 37 (M): N 123.000 123.000 121.256 1.744 RESID 37 (M): HA 4.280 4.280 4.864 -0.584 RESID 37 (M): C 171.200 171.200 174.865 -3.665 RESID 37 (M): CA 52.800 52.800 54.084 -1.284 RESID 37 (M): CB 33.000 33.000 35.089 -2.088 RESID 37 (M): H 7.690 7.690 7.656 0.034 RESID 38 (E): N 126.800 126.800 124.704 2.096 RESID 38 (E): HA 4.290 4.290 4.240 0.050 RESID 38 (E): C 174.300 174.300 176.953 -2.653 RESID 38 (E): CA 53.200 53.200 56.280 -3.080 RESID 38 (E): CB 29.400 29.400 29.719 -0.319 RESID 38 (E): H 8.940 8.940 8.530 0.410 RESID 39 (G): N 112.500 112.500 110.659 1.841 RESID 39 (G): C 171.100 171.100 174.937 -3.837 RESID 39 (G): CA 42.400 42.400 44.913 -2.513 RESID 40 (A): N 120.600 120.600 127.812 -7.212 RESID 51 (H): C 170.700 170.700 174.721 -4.021 RESID 51 (H): CA 52.800 52.800 56.511 -3.712 RESID 51 (H): CB 27.700 27.700 31.191 -3.491 RESID 52 (V): N 119.100 119.100 121.733 -2.633 RESID 52 (V): HA 4.610 4.610 5.170 -0.560 RESID 52 (V): C 170.100 170.100 173.698 -3.598 RESID 52 (V): CA 56.700 56.700 59.497 -2.797 RESID 52 (V): CB 33.800 33.800 35.741 -1.941 RESID 52 (V): H 9.400 9.400 8.383 1.016 RESID 53 (I): N 121.900 121.900 120.115 1.785 RESID 53 (I): HA 4.010 4.010 4.849 -0.839 RESID 53 (I): C 174.400 174.400 173.339 1.061 RESID 53 (I): CA 58.700 58.700 58.604 0.096 RESID 53 (I): CB 36.300 36.300 42.289 -5.989 RESID 53 (I): H 8.690 8.690 8.633 0.057 RESID 54 (V): N 129.700 129.700 126.191 3.509 RESID 54 (V): HA 3.870 3.870 4.743 -0.873 RESID 54 (V): C 172.500 172.500 174.773 -2.273 RESID 54 (V): CA 60.900 60.900 59.544 1.356 RESID 54 (V): CB 29.600 29.600 35.082 -5.482 RESID 54 (V): H 8.320 8.320 8.782 -0.462 RESID 55 (D): N 129.000 129.000 126.957 2.043 RESID 55 (D): HA 4.590 4.590 4.692 -0.102 RESID 55 (D): C 173.700 173.700 175.257 -1.557 RESID 55 (D): CA 50.700 50.700 53.755 -3.055 RESID 55 (D): CB 40.500 40.500 42.036 -1.536 RESID 55 (D): H 8.150 8.150 8.175 -0.025 RESID 56 (P): HA 4.170 4.170 4.346 -0.176 RESID 56 (P): C 174.900 174.900 177.141 -2.241 RESID 56 (P): CA 63.000 63.000 64.577 -1.577 RESID 56 (P): CB 29.400 29.400 31.748 -2.349 RESID 57 (D): N 117.200 117.200 117.646 -0.446 RESID 57 (D): HA 4.370 4.370 4.397 -0.027 RESID 57 (D): C 174.100 174.100 177.968 -3.868 RESID 57 (D): CA 53.700 53.700 57.037 -3.337 RESID 57 (D): CB 36.800 36.800 41.062 -4.262 RESID 57 (D): H 9.110 9.110 8.581 0.529 RESID 58 (Y): N 115.700 115.700 117.805 -2.105 RESID 58 (Y): HA 4.360 4.360 4.489 -0.129 RESID 58 (Y): C 173.200 173.200 177.777 -4.577 RESID 58 (Y): CA 56.700 56.700 59.104 -2.404 RESID 58 (Y): CB 38.900 38.900 38.852 0.048 RESID 58 (Y): H 8.200 8.200 7.764 0.436 RESID 59 (Y): N 119.800 119.800 121.419 -1.619 RESID 59 (Y): HA 3.780 3.780 4.202 -0.422 RESID 59 (Y): CA 60.100 60.100 59.873 0.227 RESID 59 (Y): CB 36.400 36.400 38.456 -2.056 RESID 59 (Y): H 7.420 7.420 8.281 -0.861 RESID 60 (D): N 115.300 115.300 118.937 -3.637 RESID 60 (D): HA 4.360 4.360 4.495 -0.135 RESID 60 (D): C 173.100 173.100 176.552 -3.452 RESID 60 (D): CA 53.400 53.400 55.993 -2.593 RESID 60 (D): CB 37.500 37.500 40.424 -2.924 RESID 60 (D): H 8.450 8.450 8.035 0.415 RESID 61 (A): N 120.100 120.100 120.839 -0.739 RESID 61 (A): HA 4.180 4.180 4.352 -0.172 RESID 61 (A): C 175.000 175.000 177.208 -2.208 RESID 61 (A): CA 49.300 49.300 52.549 -3.249 RESID 61 (A): CB 16.200 16.200 19.755 -3.555 RESID 61 (A): H 7.310 7.310 7.852 -0.542 RESID 62 (L): N 118.000 118.000 121.070 -3.070 RESID 62 (L): HA 4.290 4.290 4.701 -0.411 RESID 62 (L): C 171.800 171.800 174.895 -3.095 RESID 62 (L): CA 50.100 50.100 52.610 -2.510 RESID 62 (L): CB 38.700 38.700 42.120 -3.421 RESID 62 (L): H 6.780 6.780 7.561 -0.781 RESID 63 (P): HA 4.320 4.320 4.516 -0.196 RESID 63 (P): C 173.500 173.500 176.113 -2.613 RESID 63 (P): CA 59.700 59.700 62.076 -2.376 RESID 63 (P): CB 28.500 28.500 32.325 -3.825 RESID 64 (E): N 124.200 124.200 119.507 4.693 RESID 64 (E): HA 4.180 4.180 4.558 -0.378 RESID 64 (E): C 172.300 172.300 175.549 -3.249 RESID 64 (E): CA 52.500 52.500 54.215 -1.715 RESID 64 (E): CB 25.800 25.800 30.289 -4.489 RESID 64 (E): H 8.550 8.550 8.366 0.184 RESID 65 (P): HA 4.200 4.200 4.608 -0.408 RESID 65 (P): C 174.600 174.600 176.442 -1.842 RESID 65 (P): CA 60.600 60.600 62.202 -1.602 RESID 65 (P): CB 28.500 28.500 33.044 -4.544 RESID 66 (E): N 123.000 123.000 118.861 4.139 RESID 66 (E): HA 4.330 4.330 4.041 0.289 RESID 66 (E): C 174.200 174.200 177.332 -3.132 RESID 66 (E): CA 52.500 52.500 57.160 -4.660 RESID 66 (E): CB 27.300 27.300 30.374 -3.074 RESID 66 (E): H 8.950 8.950 8.545 0.405 RESID 67 (D): N 120.500 120.500 121.076 -0.576 RESID 67 (D): HA 4.240 4.240 4.591 -0.351 RESID 67 (D): C 174.900 174.900 176.638 -1.738 RESID 67 (D): CA 55.400 55.400 56.804 -1.404 RESID 67 (D): CB 37.500 37.500 40.818 -3.318 RESID 67 (D): H 8.710 8.710 8.791 -0.081 RESID 68 (D): N 116.700 116.700 116.134 0.566 RESID 68 (D): HA 4.240 4.240 4.595 -0.355 RESID 68 (D): C 175.500 175.500 177.299 -1.799 RESID 68 (D): CA 54.300 54.300 55.799 -1.499 RESID 68 (D): CB 36.500 36.500 41.236 -4.736 RESID 68 (D): H 8.430 8.430 8.628 -0.198 RESID 69 (E): N 122.700 122.700 119.412 3.288 RESID 69 (E): HA 4.150 4.150 4.179 -0.029 RESID 69 (E): C 175.200 175.200 178.445 -3.245 RESID 69 (E): CA 56.200 56.200 58.569 -2.369 RESID 69 (E): CB 26.000 26.000 30.308 -4.308 RESID 69 (E): H 7.390 7.390 7.828 -0.438 RESID 70 (N): N 118.600 118.600 118.427 0.173 RESID 70 (N): HA 4.360 4.360 4.452 -0.092 RESID 70 (N): C 175.200 175.200 176.505 -1.305 RESID 70 (N): CA 53.700 53.700 55.704 -2.004 RESID 70 (N): CB 34.800 34.800 37.791 -2.991 RESID 70 (N): H 8.010 8.010 8.813 -0.803 RESID 71 (D): N 119.300 119.300 118.600 0.700 RESID 71 (D): HA 4.250 4.250 4.462 -0.212 RESID 71 (D): C 176.000 176.000 177.800 -1.800 RESID 71 (D): CA 54.600 54.600 56.767 -2.167 RESID 71 (D): CB 37.200 37.200 40.844 -3.644 RESID 71 (D): H 8.250 8.250 8.010 0.240 RESID 72 (M): N 117.400 117.400 117.359 0.041 RESID 72 (M): HA 4.370 4.370 4.178 0.192 RESID 72 (M): C 177.800 177.800 178.328 -0.528 RESID 72 (M): CA 53.700 53.700 56.994 -3.294 RESID 72 (M): CB 32.400 32.400 31.962 0.438 RESID 72 (M): H 7.240 7.240 7.509 -0.269 RESID 73 (L): N 122.600 122.600 119.823 2.777 RESID 73 (L): HA 3.760 3.760 4.264 -0.504 RESID 73 (L): C 175.700 175.700 179.593 -3.893 RESID 73 (L): CA 54.900 54.900 57.308 -2.408 RESID 73 (L): CB 38.100 38.100 41.328 -3.228 RESID 73 (L): H 8.680 8.680 7.661 1.019 RESID 74 (D): N 115.500 115.500 118.765 -3.265 RESID 74 (D): HA 4.340 4.340 4.365 -0.025 RESID 74 (D): C 174.700 174.700 177.416 -2.716 RESID 74 (D): CA 54.300 54.300 56.919 -2.619 RESID 74 (D): CB 38.200 38.200 40.956 -2.756 RESID 74 (D): H 7.490 7.490 7.736 -0.246 RESID 75 (L): N 116.300 116.300 116.700 -0.400 RESID 75 (L): HA 4.300 4.300 4.212 0.088 RESID 75 (L): C 174.500 174.500 176.954 -2.454 RESID 75 (L): CA 51.300 51.300 55.218 -3.918 RESID 75 (L): CB 39.600 39.600 41.756 -2.156 RESID 75 (L): H 6.980 6.980 7.351 -0.371 RESID 76 (A): N 123.900 123.900 121.088 2.812 RESID 76 (A): HA 4.100 4.100 4.388 -0.288 RESID 76 (A): C 174.500 174.500 176.281 -1.781 RESID 76 (A): CA 49.500 49.500 51.025 -1.525 RESID 76 (A): CB 15.400 15.400 20.622 -5.222 RESID 76 (A): H 7.690 7.690 7.447 0.243 RESID 77 (Y): N 122.100 122.100 123.019 -0.919 RESID 77 (Y): HA 4.430 4.430 4.251 0.179 RESID 77 (Y): C 174.400 174.400 177.088 -2.688 RESID 77 (Y): CA 54.900 54.900 59.537 -4.637 RESID 77 (Y): CB 35.700 35.700 39.123 -3.424 RESID 77 (Y): H 8.040 8.040 8.751 -0.711 RESID 78 (G): N 114.000 114.000 115.070 -1.070 RESID 78 (G): C 171.700 171.700 174.020 -2.320 RESID 78 (G): CA 43.800 43.800 44.621 -0.821 RESID 78 (G): H 8.460 8.460 8.087 0.373 RESID 79 (L): N 119.000 119.000 118.947 0.053 RESID 79 (L): HA 3.790 3.790 4.432 -0.642 RESID 79 (L): C 173.900 173.900 176.627 -2.727 RESID 79 (L): CA 54.000 54.000 55.500 -1.500 RESID 79 (L): CB 39.900 39.900 42.798 -2.898 RESID 79 (L): H 7.110 7.110 7.920 -0.810 RESID 80 (T): N 118.200 118.200 118.407 -0.207 RESID 80 (T): HA 4.860 4.860 4.497 0.363 RESID 80 (T): C 173.300 173.300 175.250 -1.950 RESID 80 (T): CA 57.600 57.600 60.555 -2.955 RESID 80 (T): CB 71.000 71.000 70.258 0.742 RESID 80 (T): H 9.220 9.220 8.010 1.210 RESID 81 (E): N 118.000 118.000 120.918 -2.918 RESID 81 (E): HA 4.110 4.110 4.194 -0.084 RESID 81 (E): C 173.900 173.900 176.274 -2.374 RESID 81 (E): CA 55.400 55.400 58.421 -3.021 RESID 81 (E): CB 26.700 26.700 29.182 -2.482 RESID 81 (E): H 9.040 9.040 8.782 0.258 RESID 82 (T): N 106.500 106.500 106.763 -0.263 RESID 82 (T): HA 3.950 3.950 2.858 1.092 RESID 82 (T): C 171.700 171.700 173.448 -1.748 RESID 82 (T): CA 56.800 56.800 59.444 -2.644 RESID 82 (T): CB 63.800 63.800 68.282 -4.482 RESID 82 (T): H 7.670 7.670 7.451 0.219 RESID 83 (S): N 121.400 121.400 118.904 2.496 RESID 83 (S): HA 5.080 5.080 4.284 0.796 RESID 83 (S): C 170.900 170.900 173.463 -2.563 RESID 83 (S): CA 59.000 59.000 59.780 -0.780 RESID 83 (S): CB 61.700 61.700 63.772 -2.072 RESID 83 (S): H 6.940 6.940 7.951 -1.011 RESID 84 (R): N 119.000 119.000 122.886 -3.886 RESID 84 (R): HA 4.870 4.870 4.744 0.126 RESID 84 (R): C 172.400 172.400 174.342 -1.942 RESID 84 (R): CA 49.300 49.300 54.736 -5.436 RESID 84 (R): CB 32.400 32.400 35.202 -2.802 RESID 84 (R): H 9.300 9.300 8.722 0.578 RESID 85 (L): N 120.600 120.600 119.356 1.244 RESID 85 (L): HA 3.780 3.780 5.054 -1.274 RESID 85 (L): CA 53.700 53.700 53.907 -0.207 RESID 85 (L): CB 40.000 40.000 43.581 -3.580 RESID 85 (L): H 9.430 9.430 8.579 0.851 RESID 88 (Q): HA 4.430 4.430 4.423 0.007 RESID 88 (Q): C 172.500 172.500 174.026 -1.526 RESID 88 (Q): CA 51.000 51.000 55.389 -4.389 RESID 88 (Q): CB 27.000 27.000 29.224 -2.224 RESID 89 (I): N 118.700 118.700 120.401 -1.701 RESID 89 (I): HA 4.200 4.200 4.395 -0.195 RESID 89 (I): C 171.000 171.000 173.373 -2.373 RESID 89 (I): CA 57.000 57.000 59.552 -2.552 RESID 89 (I): CB 36.300 36.300 41.067 -4.767 RESID 89 (I): H 6.960 6.960 7.652 -0.692 RESID 90 (K): N 124.100 124.100 125.386 -1.286 RESID 90 (K): HA 4.450 4.450 5.052 -0.602 RESID 90 (K): C 173.500 173.500 175.346 -1.846 RESID 90 (K): CA 51.500 51.500 53.905 -2.405 RESID 90 (K): CB 31.900 31.900 34.624 -2.724 RESID 90 (K): H 8.320 8.320 8.063 0.257 RESID 91 (M): N 118.300 118.300 120.360 -2.060 RESID 91 (M): HA 4.330 4.330 4.733 -0.403 RESID 91 (M): C 174.300 174.300 176.162 -1.862 RESID 91 (M): CA 51.800 51.800 54.361 -2.561 RESID 91 (M): CB 27.200 27.200 32.533 -5.333 RESID 91 (M): H 8.620 8.620 8.510 0.110 RESID 92 (S): N 116.600 116.600 116.419 0.181 RESID 92 (S): HA 4.610 4.610 4.920 -0.310 RESID 92 (S): C 171.300 171.300 174.815 -3.515 RESID 92 (S): CA 54.000 54.000 56.584 -2.584 RESID 92 (S): CB 63.700 63.700 66.259 -2.559 RESID 92 (S): H 6.980 6.980 8.117 -1.137 RESID 93 (K): N 121.700 121.700 118.801 2.899 RESID 93 (K): HA 3.970 3.970 4.067 -0.097 RESID 93 (K): C 175.200 175.200 177.899 -2.699 RESID 93 (K): CA 56.700 56.700 58.927 -2.227 RESID 93 (K): CB 29.100 29.100 31.978 -2.878 RESID 93 (K): H 9.270 9.270 8.795 0.475 RESID 94 (D): N 116.600 116.600 120.258 -3.658 RESID 94 (D): HA 4.360 4.360 4.533 -0.173 RESID 94 (D): C 174.300 174.300 177.479 -3.179 RESID 94 (D): CA 53.700 53.700 56.886 -3.186 RESID 94 (D): CB 37.900 37.900 41.059 -3.159 RESID 94 (D): H 8.040 8.040 7.759 0.281 RESID 95 (I): N 108.900 108.900 113.502 -4.602 RESID 95 (I): HA 4.660 4.660 4.326 0.334 RESID 95 (I): C 170.600 170.600 175.170 -4.570 RESID 95 (I): CA 57.300 57.300 61.050 -3.750 RESID 95 (I): CB 35.200 35.200 37.798 -2.598 RESID 95 (I): H 7.280 7.280 7.665 -0.385 RESID 96 (D): N 119.700 119.700 122.656 -2.956 RESID 96 (D): HA 4.180 4.180 4.385 -0.205 RESID 96 (D): C 174.900 174.900 176.632 -1.732 RESID 96 (D): CA 53.700 53.700 54.791 -1.091 RESID 96 (D): CB 39.000 39.000 39.507 -0.507 RESID 96 (D): H 6.960 6.960 7.805 -0.845 RESID 97 (G): N 118.500 118.500 113.158 5.342 RESID 97 (G): C 170.500 170.500 174.007 -3.507 RESID 97 (G): CA 42.300 42.300 44.461 -2.161 RESID 97 (G): H 9.260 9.260 8.356 0.904 RESID 98 (I): N 121.300 121.300 122.675 -1.375 RESID 98 (I): HA 4.600 4.600 2.428 2.172 RESID 98 (I): CA 58.600 58.600 61.829 -3.229 RESID 98 (I): CB 34.700 34.700 38.175 -3.475 RESID 98 (I): H 7.660 7.660 8.070 -0.410 RESID 99 (R): HA 5.350 5.350 5.183 0.167 RESID 99 (R): C 172.200 172.200 175.202 -3.002 RESID 99 (R): CA 50.100 50.100 54.507 -4.407 RESID 99 (R): CB 30.500 30.500 33.312 -2.812 RESID 100 (V): N 115.100 115.100 116.966 -1.866 RESID 100 (V): HA 4.820 4.820 5.150 -0.330 RESID 100 (V): C 169.600 169.600 173.452 -3.852 RESID 100 (V): CA 55.200 55.200 58.991 -3.791 RESID 100 (V): CB 32.100 32.100 35.917 -3.817 RESID 100 (V): H 8.440 8.440 8.880 -0.440 RESID 101 (A): N 123.500 123.500 122.781 0.719 RESID 101 (A): HA 5.310 5.310 5.240 0.070 RESID 101 (A): C 174.400 174.400 175.882 -1.482 RESID 101 (A): CA 47.000 47.000 49.885 -2.885 RESID 101 (A): CB 18.800 18.800 22.062 -3.262 RESID 101 (A): H 9.070 9.070 8.890 0.180 RESID 102 (L): N 120.600 120.600 117.273 3.327 RESID 102 (L): HA 4.570 4.570 5.301 -0.731 RESID 102 (L): C 171.900 171.900 174.461 -2.561 RESID 102 (L): CA 53.000 53.000 51.400 1.600 RESID 102 (L): CB 37.900 37.900 41.992 -4.091 RESID 102 (L): H 8.230 8.230 8.541 -0.311 RESID 103 (P): HA 4.290 4.290 4.438 -0.148 RESID 103 (P): C 173.400 173.400 177.989 -4.589 RESID 103 (P): CA 59.600 59.600 63.206 -3.606 RESID 103 (P): CB 29.200 29.200 32.170 -2.970 RESID 104 (Q): N 122.000 122.000 120.635 1.365 RESID 105 (M): C 172.800 172.800 174.236 -1.436 RESID 105 (M): CA 52.200 52.200 54.005 -1.805 RESID 105 (M): CB 31.300 31.300 34.740 -3.441 RESID 106 (T): N 114.500 114.500 114.800 -0.300 RESID 106 (T): HA 4.370 4.370 4.574 -0.204 RESID 106 (T): C 170.700 170.700 174.789 -4.089 RESID 106 (T): CA 58.500 58.500 60.926 -2.426 RESID 106 (T): CB 67.900 67.900 70.048 -2.148 RESID 106 (T): H 8.220 8.220 8.599 -0.379 RESID 107 (R): N 122.800 122.800 125.069 -2.269 RESID 107 (R): HA 4.240 4.240 4.544 -0.304 RESID 107 (R): C 172.400 172.400 176.034 -3.634 RESID 107 (R): CA 53.000 53.000 56.142 -3.142 RESID 107 (R): CB 27.100 27.100 31.289 -4.189 RESID 107 (R): H 8.220 8.220 8.683 -0.463 RESID 108 (N): N 121.900 121.900 117.741 4.159 RESID 108 (N): HA 4.420 4.420 4.863 -0.443 RESID 108 (N): C 174.200 174.200 175.147 -0.947 RESID 108 (N): CA 51.800 51.800 53.784 -1.984 RESID 108 (N): CB 36.400 36.400 41.304 -4.904 RESID 108 (N): H 8.320 8.320 7.997 0.323 RESID 109 (V): N 121.200 121.200 121.402 -0.202 RESID 109 (V): C 173.000 173.000 174.870 -1.870 RESID 109 (V): CA 60.400 60.400 61.655 -1.255 RESID 109 (V): CB 30.400 30.400 31.085 -0.686 RESID 109 (V): H 8.450 8.450 7.580 0.870 RESID 110 (N): N 121.200 121.200 118.893 2.307 RESID 110 (N): C 172.100 172.100 175.596 -3.496 RESID 110 (N): CA 50.400 50.400 52.564 -2.164 RESID 110 (N): CB 36.200 36.200 38.398 -2.198 RESID 111 (N): N 119.500 119.500 118.788 0.712 RESID 111 (N): C 172.200 172.200 175.015 -2.815 RESID 111 (N): CA 50.700 50.700 54.624 -3.924 RESID 111 (N): CB 36.200 36.200 38.968 -2.768 RESID 112 (N): N 118.800 118.800 116.004 2.796 RESID 112 (N): HA 4.580 4.580 4.699 -0.119 RESID 112 (N): C 172.000 172.000 172.901 -0.901 RESID 112 (N): CA 50.600 50.600 52.524 -1.924 RESID 112 (N): CB 36.300 36.300 40.349 -4.049 RESID 113 (D): N 120.000 120.000 121.589 -1.589 RESID 113 (D): HA 4.440 4.440 4.864 -0.424 RESID 113 (D): C 173.000 173.000 174.684 -1.684 RESID 113 (D): CA 51.600 51.600 53.926 -2.326 RESID 113 (D): CB 38.100 38.100 41.078 -2.978 RESID 113 (D): H 8.060 8.060 8.267 -0.207 RESID 114 (F): N 120.000 120.000 121.393 -1.393 RESID 114 (F): HA 4.610 4.610 4.738 -0.128 RESID 114 (F): C 172.300 172.300 175.537 -3.237 RESID 114 (F): CA 54.900 54.900 57.487 -2.587 RESID 114 (F): CB 36.500 36.500 41.210 -4.710 RESID 114 (F): H 8.000 8.000 8.650 -0.650 N HA C CA CB H RESID 3 (E): -0.209 0.024 -2.831 -2.105 -2.221 -0.148 RESID 4 (L): -2.576 -0.241 -2.737 -2.149 -4.080 0.237 RESID 5 (K): 0.107 0.178 -2.401 -2.438 -3.383 0.369 RESID 6 (I): -4.630 -0.461 -3.712 -4.001 -2.955 -0.767 RESID 7 (T): -2.709 0.136 -3.768 -2.811 -0.949 -0.074 RESID 8 (F): -0.868 -0.295 -2.620 -1.718 -1.524 -0.062 RESID 9 (I): 0.283 -0.424 -1.993 -2.204 -4.035 0.379 RESID 10 (L): 0.092 -0.204 -1.757 -1.917 -5.213 -0.003 RESID 11 (K): -0.934 -0.244 -3.610 -1.143 -3.222 -0.418 RESID 12 (D): -3.306 -0.175 -2.343 -3.654 -3.425 -0.498 RESID 13 (G): 0.706 ----- -2.817 -3.225 ----- -0.063 RESID 14 (S): 1.887 -0.055 -4.695 -2.211 -2.878 0.098 RESID 15 (Q): -5.163 0.501 -2.514 -3.439 -1.953 -0.239 RESID 16 (K): -3.237 -0.224 -3.263 -2.890 -0.923 0.160 RESID 17 (T): 1.152 0.288 -3.182 -1.764 -1.844 -0.230 RESID 18 (Y): -1.139 0.075 -0.565 -2.056 -3.391 0.028 RESID 19 (E): ----- ----- -1.720 -3.754 -3.361 ----- RESID 20 (V): -0.984 0.273 -3.335 -3.538 -2.346 0.814 RESID 21 (C): -2.093 -0.431 -4.206 -2.472 -1.936 0.125 RESID 22 (E): 0.944 -0.751 -2.936 -1.321 -2.602 0.057 RESID 23 (G): 1.945 ----- -3.657 -3.213 ----- -0.057 RESID 24 (E): -2.357 -0.056 -1.783 -2.303 -1.898 -0.951 RESID 25 (T): -4.103 0.671 -2.698 -4.222 -1.701 0.698 RESID 26 (I): -4.992 -0.331 -3.076 -1.117 -4.887 -0.587 RESID 27 (L): -4.104 -0.298 -3.829 -3.366 -1.889 -1.314 RESID 28 (D): -0.256 -0.187 -1.401 -2.904 -3.823 -0.363 RESID 29 (I): 1.778 -0.313 -1.862 -2.320 -1.509 0.072 RESID 30 (A): -1.328 -0.338 -2.021 -2.802 -1.424 -0.001 RESID 31 (Q): -0.504 -0.044 -1.332 -1.405 -3.803 -0.008 RESID 32 (G): 0.253 ----- -3.525 -3.639 ----- 0.062 RESID 33 (H): -3.023 -0.248 -4.189 -2.762 -5.398 -0.852 RESID 34 (N): -3.466 0.056 -3.092 -2.100 -2.506 -0.068 RESID 35 (L): -3.254 0.069 -2.610 -4.246 -3.238 0.233 RESID 36 (D): -3.928 -0.164 -3.827 -3.796 -3.874 -0.102 RESID 37 (M): 1.744 -0.584 -3.665 -1.284 -2.088 0.034 RESID 38 (E): 2.096 0.050 -2.653 -3.080 -0.319 0.410 RESID 39 (G): 1.841 ----- -3.837 -2.513 ----- ----- RESID 40 (A): -7.212 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -4.021 -3.712 -3.491 ----- RESID 52 (V): -2.633 -0.560 -3.598 -2.797 -1.941 1.016 RESID 53 (I): 1.785 -0.839 1.061 0.096 -5.989 0.057 RESID 54 (V): 3.509 -0.873 -2.273 1.356 -5.482 -0.462 RESID 55 (D): 2.043 -0.102 -1.557 -3.055 -1.536 -0.025 RESID 56 (P): ----- -0.176 -2.241 -1.577 -2.349 ----- RESID 57 (D): -0.446 -0.027 -3.868 -3.337 -4.262 0.529 RESID 58 (Y): -2.105 -0.129 -4.577 -2.404 0.048 0.436 RESID 59 (Y): -1.619 -0.422 ----- 0.227 -2.056 -0.861 RESID 60 (D): -3.637 -0.135 -3.452 -2.593 -2.924 0.415 RESID 61 (A): -0.739 -0.172 -2.208 -3.249 -3.555 -0.542 RESID 62 (L): -3.070 -0.411 -3.095 -2.510 -3.421 -0.781 RESID 63 (P): ----- -0.196 -2.613 -2.376 -3.825 ----- RESID 64 (E): 4.693 -0.378 -3.249 -1.715 -4.489 0.184 RESID 65 (P): ----- -0.408 -1.842 -1.602 -4.544 ----- RESID 66 (E): 4.139 0.289 -3.132 -4.660 -3.074 0.405 RESID 67 (D): -0.576 -0.351 -1.738 -1.404 -3.318 -0.081 RESID 68 (D): 0.566 -0.355 -1.799 -1.499 -4.736 -0.198 RESID 69 (E): 3.288 -0.029 -3.245 -2.369 -4.308 -0.438 RESID 70 (N): 0.173 -0.092 -1.305 -2.004 -2.991 -0.803 RESID 71 (D): 0.700 -0.212 -1.800 -2.167 -3.644 0.240 RESID 72 (M): 0.041 0.192 -0.528 -3.294 0.438 -0.269 RESID 73 (L): 2.777 -0.504 -3.893 -2.408 -3.228 1.019 RESID 74 (D): -3.265 -0.025 -2.716 -2.619 -2.756 -0.246 RESID 75 (L): -0.400 0.088 -2.454 -3.918 -2.156 -0.371 RESID 76 (A): 2.812 -0.288 -1.781 -1.525 -5.222 0.243 RESID 77 (Y): -0.919 0.179 -2.688 -4.637 -3.424 -0.711 RESID 78 (G): -1.070 ----- -2.320 -0.821 ----- 0.373 RESID 79 (L): 0.053 -0.642 -2.727 -1.500 -2.898 -0.810 RESID 80 (T): -0.207 0.363 -1.950 -2.955 0.742 1.210 RESID 81 (E): -2.918 -0.084 -2.374 -3.021 -2.482 0.258 RESID 82 (T): -0.263 1.092 -1.748 -2.644 -4.482 0.219 RESID 83 (S): 2.496 0.796 -2.563 -0.780 -2.072 -1.011 RESID 84 (R): -3.886 0.126 -1.942 -5.436 -2.802 0.578 RESID 85 (L): 1.244 -1.274 ----- -0.207 -3.580 0.851 RESID 88 (Q): ----- 0.007 -1.526 -4.389 -2.224 ----- RESID 89 (I): -1.701 -0.195 -2.373 -2.552 -4.767 -0.692 RESID 90 (K): -1.286 -0.602 -1.846 -2.405 -2.724 0.257 RESID 91 (M): -2.060 -0.403 -1.862 -2.561 -5.333 0.110 RESID 92 (S): 0.181 -0.310 -3.515 -2.584 -2.559 -1.137 RESID 93 (K): 2.899 -0.097 -2.699 -2.227 -2.878 0.475 RESID 94 (D): -3.658 -0.173 -3.179 -3.186 -3.159 0.281 RESID 95 (I): -4.602 0.334 -4.570 -3.750 -2.598 -0.385 RESID 96 (D): -2.956 -0.205 -1.732 -1.091 -0.507 -0.845 RESID 97 (G): 5.342 ----- -3.507 -2.161 ----- 0.904 RESID 98 (I): -1.375 2.172 ----- -3.229 -3.475 -0.410 RESID 99 (R): ----- 0.167 -3.002 -4.407 -2.812 ----- RESID 100 (V): -1.866 -0.330 -3.852 -3.791 -3.817 -0.440 RESID 101 (A): 0.719 0.070 -1.482 -2.885 -3.262 0.180 RESID 102 (L): 3.327 -0.731 -2.561 1.600 -4.091 -0.311 RESID 103 (P): ----- -0.148 -4.589 -3.606 -2.970 ----- RESID 104 (Q): 1.365 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -1.436 -1.805 -3.441 ----- RESID 106 (T): -0.300 -0.204 -4.089 -2.426 -2.148 -0.379 RESID 107 (R): -2.269 -0.304 -3.634 -3.142 -4.189 -0.463 RESID 108 (N): 4.159 -0.443 -0.947 -1.984 -4.904 0.323 RESID 109 (V): -0.202 ----- -1.870 -1.255 -0.686 0.870 RESID 110 (N): 2.307 ----- -3.496 -2.164 -2.198 ----- RESID 111 (N): 0.712 ----- -2.815 -3.924 -2.768 ----- RESID 112 (N): 2.796 -0.119 -0.901 -1.924 -4.049 ----- RESID 113 (D): -1.589 -0.424 -1.684 -2.326 -2.978 -0.207 RESID 114 (F): -1.393 -0.128 -3.237 -2.587 -4.710 -0.650 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 91 Average Difference: 0.554 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 95 Average Difference: 0.106 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 2.849 ppm Count: 96 Average Difference: 2.660 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 2.747 ppm Count: 99 Average Difference: 2.481 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 3.286 ppm Count: 93 Average Difference: 3.006 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 85 Average Difference: 0.060 +/- 0.529 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 4.128 0.112 RESID 2 (E): C 173.400 173.400 175.619 -2.219 RESID 2 (E): CA 53.600 53.600 56.813 -3.213 RESID 2 (E): CB 27.000 27.000 29.086 -2.086 RESID 3 (E): N 121.100 121.100 114.737 6.363 RESID 3 (E): HA 4.380 4.380 3.901 0.479 RESID 3 (E): C 173.000 173.000 175.575 -2.575 RESID 3 (E): CA 54.400 54.400 57.658 -3.258 RESID 3 (E): CB 27.100 27.100 29.479 -2.379 RESID 3 (E): H 8.510 8.510 7.989 0.521 RESID 4 (L): N 122.500 122.500 118.203 4.297 RESID 4 (L): HA 4.550 4.550 4.596 -0.046 RESID 4 (L): C 173.000 173.000 176.521 -3.521 RESID 4 (L): CA 50.500 50.500 53.952 -3.452 RESID 4 (L): CB 41.700 41.700 43.521 -1.821 RESID 4 (L): H 8.470 8.470 8.187 0.283 RESID 5 (K): N 119.200 119.200 117.507 1.693 RESID 5 (K): HA 5.420 5.420 5.004 0.416 RESID 5 (K): C 172.300 172.300 174.428 -2.128 RESID 5 (K): CA 52.300 52.300 55.066 -2.766 RESID 5 (K): CB 33.000 33.000 36.285 -3.285 RESID 5 (K): H 8.580 8.580 8.027 0.553 RESID 6 (I): N 116.900 116.900 120.629 -3.729 RESID 6 (I): HA 4.110 4.110 4.475 -0.365 RESID 6 (I): C 169.800 169.800 173.250 -3.450 RESID 6 (I): CA 55.500 55.500 59.765 -4.265 RESID 6 (I): CB 38.000 38.000 41.105 -3.105 RESID 6 (I): H 8.180 8.180 8.888 -0.708 RESID 7 (T): N 122.800 122.800 125.221 -2.421 RESID 7 (T): HA 5.220 5.220 5.074 0.146 RESID 7 (T): C 169.900 169.900 173.383 -3.483 RESID 7 (T): CA 58.400 58.400 60.840 -2.440 RESID 7 (T): CB 68.700 68.700 69.784 -1.084 RESID 7 (T): H 8.580 8.580 8.443 0.137 RESID 8 (F): N 124.100 124.100 124.730 -0.630 RESID 8 (F): HA 5.150 5.150 5.558 -0.408 RESID 8 (F): C 172.300 172.300 175.168 -2.868 RESID 8 (F): CA 53.600 53.600 54.848 -1.248 RESID 8 (F): CB 40.100 40.100 41.535 -1.435 RESID 8 (F): H 9.300 9.300 9.398 -0.098 RESID 9 (I): N 122.600 122.600 122.025 0.575 RESID 9 (I): HA 4.580 4.580 4.805 -0.225 RESID 9 (I): C 173.600 173.600 176.054 -2.454 RESID 9 (I): CA 58.200 58.200 60.804 -2.604 RESID 9 (I): CB 34.500 34.500 38.329 -3.829 RESID 9 (I): H 9.150 9.150 8.494 0.656 RESID 10 (L): N 126.500 126.500 127.059 -0.559 RESID 10 (L): HA 4.320 4.320 4.486 -0.166 RESID 10 (L): C 176.500 176.500 178.603 -2.103 RESID 10 (L): CA 52.200 52.200 54.593 -2.393 RESID 10 (L): CB 37.500 37.500 42.480 -4.980 RESID 10 (L): H 9.040 9.040 9.063 -0.023 RESID 11 (K): N 118.700 118.700 121.159 -2.459 RESID 11 (K): HA 3.960 3.960 4.127 -0.167 RESID 11 (K): C 174.100 174.100 177.683 -3.583 RESID 11 (K): CA 57.400 57.400 58.970 -1.570 RESID 11 (K): CB 28.900 28.900 32.116 -3.216 RESID 11 (K): H 8.610 8.610 8.340 0.270 RESID 12 (D): N 114.400 114.400 116.337 -1.937 RESID 12 (D): HA 4.520 4.520 4.676 -0.156 RESID 12 (D): C 174.500 174.500 177.038 -2.538 RESID 12 (D): CA 50.400 50.400 53.137 -2.737 RESID 12 (D): CB 37.200 37.200 40.882 -3.682 RESID 12 (D): H 7.660 7.660 7.906 -0.246 RESID 13 (G): N 109.100 109.100 107.642 1.458 RESID 13 (G): C 171.600 171.600 174.451 -2.851 RESID 13 (G): CA 42.400 42.400 45.650 -3.250 RESID 13 (G): H 8.130 8.130 7.775 0.355 RESID 14 (S): N 117.900 117.900 115.661 2.239 RESID 14 (S): HA 4.280 4.280 4.387 -0.107 RESID 14 (S): C 169.000 169.000 173.920 -4.920 RESID 14 (S): CA 56.500 56.500 58.498 -1.998 RESID 14 (S): CB 61.000 61.000 63.861 -2.861 RESID 14 (S): H 8.110 8.110 7.821 0.289 RESID 15 (Q): N 116.200 116.200 120.670 -4.470 RESID 15 (Q): HA 5.660 5.660 5.197 0.463 RESID 15 (Q): C 173.500 173.500 176.060 -2.560 RESID 15 (Q): CA 51.700 51.700 55.013 -3.313 RESID 15 (Q): CB 29.000 29.000 30.755 -1.755 RESID 15 (Q): H 8.310 8.310 8.525 -0.215 RESID 16 (K): N 122.700 122.700 125.297 -2.597 RESID 16 (K): HA 4.330 4.330 4.596 -0.266 RESID 16 (K): C 171.300 171.300 174.431 -3.131 RESID 16 (K): CA 51.900 51.900 55.083 -3.183 RESID 16 (K): CB 34.000 34.000 35.594 -1.595 RESID 16 (K): H 8.780 8.780 8.742 0.038 RESID 17 (T): N 120.100 120.100 119.203 0.897 RESID 17 (T): HA 5.220 5.220 4.990 0.230 RESID 17 (T): C 170.500 170.500 173.487 -2.987 RESID 17 (T): CA 58.700 58.700 60.657 -1.957 RESID 17 (T): CB 67.900 67.900 69.895 -1.995 RESID 17 (T): H 8.170 8.170 8.431 -0.261 RESID 18 (Y): N 125.400 125.400 127.379 -1.979 RESID 18 (Y): HA 4.840 4.840 4.711 0.129 RESID 18 (Y): C 173.600 173.600 174.317 -0.717 RESID 18 (Y): CA 53.300 53.300 55.138 -1.838 RESID 18 (Y): CB 39.100 39.100 41.973 -2.873 RESID 18 (Y): H 9.010 9.010 9.266 -0.256 RESID 19 (E): C 174.200 174.200 175.722 -1.522 RESID 19 (E): CA 52.900 52.900 56.539 -3.639 RESID 19 (E): CB 27.300 27.300 30.333 -3.033 RESID 20 (V): N 118.900 118.900 117.638 1.262 RESID 20 (V): HA 4.840 4.840 4.680 0.160 RESID 20 (V): C 171.200 171.200 174.137 -2.937 RESID 20 (V): CA 56.600 56.600 59.830 -3.230 RESID 20 (V): CB 32.700 32.700 35.272 -2.572 RESID 20 (V): H 9.170 9.170 8.171 0.999 RESID 21 (C): N 117.300 117.300 119.272 -1.972 RESID 21 (C): HA 4.760 4.760 4.640 0.120 RESID 21 (C): C 171.400 171.400 175.178 -3.778 RESID 21 (C): CA 54.900 54.900 57.315 -2.415 RESID 21 (C): CB 27.200 27.200 29.336 -2.136 RESID 21 (C): H 8.690 8.690 8.592 0.098 RESID 22 (E): N 120.700 120.700 121.470 -0.770 RESID 22 (E): HA 3.410 3.410 4.002 -0.592 RESID 22 (E): C 174.300 174.300 177.124 -2.824 RESID 22 (E): CA 55.100 55.100 58.524 -3.424 RESID 22 (E): CB 26.800 26.800 29.617 -2.817 RESID 22 (E): H 8.530 8.530 8.659 -0.129 RESID 23 (G): N 112.300 112.300 115.227 -2.927 RESID 23 (G): C 171.000 171.000 174.507 -3.507 RESID 23 (G): CA 42.400 42.400 44.895 -2.495 RESID 23 (G): H 8.750 8.750 8.816 -0.066 RESID 24 (E): N 119.200 119.200 122.018 -2.818 RESID 24 (E): HA 4.330 4.330 4.370 -0.040 RESID 24 (E): C 174.400 174.400 176.258 -1.858 RESID 24 (E): CA 54.100 54.100 56.890 -2.790 RESID 24 (E): CB 28.100 28.100 30.297 -2.197 RESID 24 (E): H 7.130 7.130 7.721 -0.591 RESID 25 (T): N 113.600 113.600 117.511 -3.911 RESID 25 (T): HA 5.510 5.510 4.856 0.654 RESID 25 (T): C 173.100 173.100 175.702 -2.602 RESID 25 (T): CA 57.000 57.000 60.804 -3.804 RESID 25 (T): CB 68.700 68.700 70.649 -1.949 RESID 25 (T): H 9.100 9.100 8.466 0.634 RESID 26 (I): N 120.200 120.200 124.383 -4.183 RESID 26 (I): HA 3.630 3.630 3.932 -0.302 RESID 26 (I): C 174.700 174.700 177.802 -3.102 RESID 26 (I): CA 63.700 63.700 64.424 -0.724 RESID 26 (I): CB 33.000 33.000 36.841 -3.841 RESID 26 (I): H 7.860 7.860 8.386 -0.526 RESID 27 (L): N 117.600 117.600 119.858 -2.258 RESID 27 (L): HA 3.750 3.750 4.141 -0.391 RESID 27 (L): C 174.000 174.000 178.683 -4.683 RESID 27 (L): CA 54.900 54.900 57.814 -2.914 RESID 27 (L): CB 39.300 39.300 40.910 -1.610 RESID 27 (L): H 6.580 6.580 7.737 -1.157 RESID 28 (D): N 120.000 120.000 120.525 -0.525 RESID 28 (D): HA 4.250 4.250 4.592 -0.342 RESID 28 (D): C 177.900 177.900 179.146 -1.246 RESID 28 (D): CA 55.000 55.000 57.899 -2.899 RESID 28 (D): CB 36.900 36.900 40.838 -3.938 RESID 28 (D): H 7.900 7.900 8.341 -0.441 RESID 29 (I): N 122.200 122.200 120.156 2.044 RESID 29 (I): HA 3.740 3.740 3.975 -0.235 RESID 29 (I): C 175.700 175.700 177.812 -2.112 RESID 29 (I): CA 62.100 62.100 64.958 -2.858 RESID 29 (I): CB 36.500 36.500 37.972 -1.472 RESID 29 (I): H 8.380 8.380 8.486 -0.106 RESID 30 (A): N 122.600 122.600 123.195 -0.595 RESID 30 (A): HA 3.340 3.340 3.712 -0.372 RESID 30 (A): C 177.400 177.400 179.651 -2.251 RESID 30 (A): CA 52.800 52.800 55.513 -2.712 RESID 30 (A): CB 16.800 16.800 18.070 -1.270 RESID 30 (A): H 8.320 8.320 8.138 0.182 RESID 31 (Q): N 115.900 115.900 116.699 -0.799 RESID 31 (Q): HA 4.160 4.160 4.163 -0.003 RESID 31 (Q): C 178.100 178.100 179.442 -1.342 RESID 31 (Q): CA 56.700 56.700 58.520 -1.820 RESID 31 (Q): CB 25.200 25.200 28.967 -3.767 RESID 31 (Q): H 8.630 8.630 8.436 0.194 RESID 32 (G): N 108.500 108.500 108.173 0.327 RESID 32 (G): C 171.700 171.700 175.413 -3.713 RESID 32 (G): CA 43.200 43.200 46.765 -3.565 RESID 32 (G): H 8.230 8.230 8.021 0.209 RESID 33 (H): N 115.400 115.400 118.861 -3.461 RESID 33 (H): HA 4.430 4.430 4.612 -0.182 RESID 33 (H): C 170.100 170.100 174.126 -4.026 RESID 33 (H): CA 53.400 53.400 56.302 -2.902 RESID 33 (H): CB 25.500 25.500 30.220 -4.720 RESID 33 (H): H 7.030 7.030 7.922 -0.892 RESID 34 (N): N 114.000 114.000 116.851 -2.851 RESID 34 (N): HA 4.330 4.330 4.302 0.028 RESID 34 (N): C 172.000 172.000 175.343 -3.343 RESID 34 (N): CA 52.100 52.100 53.865 -1.765 RESID 34 (N): CB 34.000 34.000 36.638 -2.638 RESID 34 (N): H 7.680 7.680 7.786 -0.106 RESID 35 (L): N 115.700 115.700 119.282 -3.582 RESID 35 (L): HA 4.250 4.250 4.212 0.038 RESID 35 (L): C 174.900 174.900 177.236 -2.336 RESID 35 (L): CA 51.300 51.300 55.118 -3.818 RESID 35 (L): CB 39.200 39.200 42.302 -3.102 RESID 35 (L): H 7.970 7.970 7.786 0.184 RESID 36 (D): N 120.200 120.200 124.424 -4.224 RESID 36 (D): HA 4.430 4.430 4.616 -0.186 RESID 36 (D): C 171.100 171.100 174.936 -3.836 RESID 36 (D): CA 51.000 51.000 54.294 -3.294 RESID 36 (D): CB 36.200 36.200 40.151 -3.951 RESID 36 (D): H 8.580 8.580 8.515 0.065 RESID 37 (M): N 123.000 123.000 121.113 1.887 RESID 37 (M): HA 4.280 4.280 4.835 -0.555 RESID 37 (M): C 171.200 171.200 173.969 -2.769 RESID 37 (M): CA 52.800 52.800 55.132 -2.332 RESID 37 (M): CB 33.000 33.000 35.490 -2.490 RESID 37 (M): H 7.690 7.690 7.612 0.078 RESID 38 (E): N 126.800 126.800 125.247 1.553 RESID 38 (E): HA 4.290 4.290 4.449 -0.159 RESID 38 (E): C 174.300 174.300 175.326 -1.026 RESID 38 (E): CA 53.200 53.200 56.143 -2.943 RESID 38 (E): CB 29.400 29.400 28.564 0.836 RESID 38 (E): H 8.940 8.940 8.719 0.221 RESID 39 (G): N 112.500 112.500 111.261 1.239 RESID 39 (G): C 171.100 171.100 173.281 -2.181 RESID 39 (G): CA 42.400 42.400 45.552 -3.152 RESID 40 (A): N 120.600 120.600 126.210 -5.610 RESID 51 (H): C 170.700 170.700 174.488 -3.788 RESID 51 (H): CA 52.800 52.800 55.767 -2.967 RESID 51 (H): CB 27.700 27.700 29.528 -1.828 RESID 52 (V): N 119.100 119.100 123.552 -4.452 RESID 52 (V): HA 4.610 4.610 5.071 -0.461 RESID 52 (V): C 170.100 170.100 173.812 -3.712 RESID 52 (V): CA 56.700 56.700 58.772 -2.072 RESID 52 (V): CB 33.800 33.800 34.522 -0.722 RESID 52 (V): H 9.400 9.400 8.287 1.113 RESID 53 (I): N 121.900 121.900 119.981 1.919 RESID 53 (I): HA 4.010 4.010 4.711 -0.701 RESID 53 (I): C 174.400 174.400 173.348 1.052 RESID 53 (I): CA 58.700 58.700 58.596 0.104 RESID 53 (I): CB 36.300 36.300 41.871 -5.571 RESID 53 (I): H 8.690 8.690 8.600 0.090 RESID 54 (V): N 129.700 129.700 124.918 4.782 RESID 54 (V): HA 3.870 3.870 4.640 -0.770 RESID 54 (V): C 172.500 172.500 174.868 -2.368 RESID 54 (V): CA 60.900 60.900 59.713 1.187 RESID 54 (V): CB 29.600 29.600 34.816 -5.216 RESID 54 (V): H 8.320 8.320 8.603 -0.283 RESID 55 (D): N 129.000 129.000 127.705 1.295 RESID 55 (D): HA 4.590 4.590 4.668 -0.078 RESID 55 (D): C 173.700 173.700 175.187 -1.487 RESID 55 (D): CA 50.700 50.700 53.696 -2.995 RESID 55 (D): CB 40.500 40.500 41.993 -1.493 RESID 55 (D): H 8.150 8.150 8.122 0.028 RESID 56 (P): HA 4.170 4.170 4.367 -0.197 RESID 56 (P): C 174.900 174.900 177.046 -2.146 RESID 56 (P): CA 63.000 63.000 64.497 -1.497 RESID 56 (P): CB 29.400 29.400 31.718 -2.317 RESID 57 (D): N 117.200 117.200 116.440 0.760 RESID 57 (D): HA 4.370 4.370 4.450 -0.080 RESID 57 (D): C 174.100 174.100 176.865 -2.765 RESID 57 (D): CA 53.700 53.700 56.380 -2.680 RESID 57 (D): CB 36.800 36.800 41.370 -4.570 RESID 57 (D): H 9.110 9.110 8.786 0.324 RESID 58 (Y): N 115.700 115.700 116.472 -0.772 RESID 58 (Y): HA 4.360 4.360 4.513 -0.153 RESID 58 (Y): C 173.200 173.200 177.308 -4.108 RESID 58 (Y): CA 56.700 56.700 58.264 -1.564 RESID 58 (Y): CB 38.900 38.900 39.407 -0.507 RESID 58 (Y): H 8.200 8.200 7.759 0.441 RESID 59 (Y): N 119.800 119.800 121.412 -1.612 RESID 59 (Y): HA 3.780 3.780 4.214 -0.434 RESID 59 (Y): CA 60.100 60.100 59.791 0.309 RESID 59 (Y): CB 36.400 36.400 38.615 -2.216 RESID 59 (Y): H 7.420 7.420 8.090 -0.670 RESID 60 (D): N 115.300 115.300 119.373 -4.073 RESID 60 (D): HA 4.360 4.360 4.413 -0.053 RESID 60 (D): C 173.100 173.100 176.425 -3.325 RESID 60 (D): CA 53.400 53.400 56.109 -2.709 RESID 60 (D): CB 37.500 37.500 40.476 -2.976 RESID 60 (D): H 8.450 8.450 8.708 -0.258 RESID 61 (A): N 120.100 120.100 120.160 -0.060 RESID 61 (A): HA 4.180 4.180 4.460 -0.280 RESID 61 (A): C 175.000 175.000 177.278 -2.278 RESID 61 (A): CA 49.300 49.300 51.910 -2.610 RESID 61 (A): CB 16.200 16.200 19.916 -3.716 RESID 61 (A): H 7.310 7.310 7.882 -0.572 RESID 62 (L): N 118.000 118.000 121.014 -3.014 RESID 62 (L): HA 4.290 4.290 4.632 -0.342 RESID 62 (L): C 171.800 171.800 174.714 -2.914 RESID 62 (L): CA 50.100 50.100 52.247 -2.147 RESID 62 (L): CB 38.700 38.700 42.495 -3.795 RESID 62 (L): H 6.780 6.780 7.430 -0.650 RESID 63 (P): HA 4.320 4.320 4.459 -0.139 RESID 63 (P): C 173.500 173.500 176.176 -2.676 RESID 63 (P): CA 59.700 59.700 62.137 -2.437 RESID 63 (P): CB 28.500 28.500 32.275 -3.775 RESID 64 (E): N 124.200 124.200 119.708 4.492 RESID 64 (E): HA 4.180 4.180 4.496 -0.316 RESID 64 (E): C 172.300 172.300 175.090 -2.790 RESID 64 (E): CA 52.500 52.500 54.361 -1.861 RESID 64 (E): CB 25.800 25.800 30.087 -4.287 RESID 64 (E): H 8.550 8.550 8.322 0.228 RESID 65 (P): HA 4.200 4.200 4.567 -0.367 RESID 65 (P): C 174.600 174.600 176.334 -1.734 RESID 65 (P): CA 60.600 60.600 62.313 -1.713 RESID 65 (P): CB 28.500 28.500 32.833 -4.333 RESID 66 (E): N 123.000 123.000 119.517 3.483 RESID 66 (E): HA 4.330 4.330 4.053 0.277 RESID 66 (E): C 174.200 174.200 177.328 -3.128 RESID 66 (E): CA 52.500 52.500 57.063 -4.563 RESID 66 (E): CB 27.300 27.300 30.347 -3.047 RESID 66 (E): H 8.950 8.950 8.529 0.421 RESID 67 (D): N 120.500 120.500 121.564 -1.064 RESID 67 (D): HA 4.240 4.240 4.563 -0.323 RESID 67 (D): C 174.900 174.900 177.357 -2.457 RESID 67 (D): CA 55.400 55.400 56.590 -1.190 RESID 67 (D): CB 37.500 37.500 40.899 -3.399 RESID 67 (D): H 8.710 8.710 8.809 -0.099 RESID 68 (D): N 116.700 116.700 117.044 -0.344 RESID 68 (D): HA 4.240 4.240 4.557 -0.317 RESID 68 (D): C 175.500 175.500 177.173 -1.673 RESID 68 (D): CA 54.300 54.300 55.744 -1.444 RESID 68 (D): CB 36.500 36.500 40.902 -4.402 RESID 68 (D): H 8.430 8.430 8.518 -0.088 RESID 69 (E): N 122.700 122.700 119.464 3.236 RESID 69 (E): HA 4.150 4.150 4.166 -0.016 RESID 69 (E): C 175.200 175.200 178.400 -3.200 RESID 69 (E): CA 56.200 56.200 58.632 -2.432 RESID 69 (E): CB 26.000 26.000 30.596 -4.596 RESID 69 (E): H 7.390 7.390 7.900 -0.510 RESID 70 (N): N 118.600 118.600 118.651 -0.051 RESID 70 (N): HA 4.360 4.360 4.461 -0.101 RESID 70 (N): C 175.200 175.200 176.645 -1.445 RESID 70 (N): CA 53.700 53.700 56.112 -2.412 RESID 70 (N): CB 34.800 34.800 37.916 -3.116 RESID 70 (N): H 8.010 8.010 8.660 -0.650 RESID 71 (D): N 119.300 119.300 118.569 0.731 RESID 71 (D): HA 4.250 4.250 4.697 -0.447 RESID 71 (D): C 176.000 176.000 177.371 -1.371 RESID 71 (D): CA 54.600 54.600 55.575 -0.975 RESID 71 (D): CB 37.200 37.200 40.833 -3.633 RESID 71 (D): H 8.250 8.250 8.155 0.095 RESID 72 (M): N 117.400 117.400 116.954 0.446 RESID 72 (M): HA 4.370 4.370 4.379 -0.009 RESID 72 (M): C 177.800 177.800 177.392 0.408 RESID 72 (M): CA 53.700 53.700 56.320 -2.620 RESID 72 (M): CB 32.400 32.400 32.748 -0.348 RESID 72 (M): H 7.240 7.240 7.934 -0.694 RESID 73 (L): N 122.600 122.600 120.087 2.513 RESID 73 (L): HA 3.760 3.760 4.363 -0.603 RESID 73 (L): C 175.700 175.700 179.492 -3.792 RESID 73 (L): CA 54.900 54.900 56.722 -1.822 RESID 73 (L): CB 38.100 38.100 42.011 -3.911 RESID 73 (L): H 8.680 8.680 7.372 1.308 RESID 74 (D): N 115.500 115.500 119.472 -3.972 RESID 74 (D): HA 4.340 4.340 4.310 0.030 RESID 74 (D): C 174.700 174.700 177.482 -2.782 RESID 74 (D): CA 54.300 54.300 56.888 -2.588 RESID 74 (D): CB 38.200 38.200 40.959 -2.759 RESID 74 (D): H 7.490 7.490 7.726 -0.236 RESID 75 (L): N 116.300 116.300 116.826 -0.526 RESID 75 (L): HA 4.300 4.300 4.232 0.068 RESID 75 (L): C 174.500 174.500 176.982 -2.482 RESID 75 (L): CA 51.300 51.300 55.226 -3.926 RESID 75 (L): CB 39.600 39.600 41.806 -2.206 RESID 75 (L): H 6.980 6.980 7.568 -0.588 RESID 76 (A): N 123.900 123.900 121.584 2.316 RESID 76 (A): HA 4.100 4.100 4.305 -0.205 RESID 76 (A): C 174.500 174.500 176.465 -1.965 RESID 76 (A): CA 49.500 49.500 51.166 -1.667 RESID 76 (A): CB 15.400 15.400 20.047 -4.647 RESID 76 (A): H 7.690 7.690 7.518 0.172 RESID 77 (Y): N 122.100 122.100 124.587 -2.487 RESID 77 (Y): HA 4.430 4.430 4.292 0.138 RESID 77 (Y): C 174.400 174.400 176.857 -2.457 RESID 77 (Y): CA 54.900 54.900 59.041 -4.141 RESID 77 (Y): CB 35.700 35.700 39.083 -3.383 RESID 77 (Y): H 8.040 8.040 8.445 -0.405 RESID 78 (G): N 114.000 114.000 114.413 -0.413 RESID 78 (G): C 171.700 171.700 173.546 -1.846 RESID 78 (G): CA 43.800 43.800 44.604 -0.804 RESID 78 (G): H 8.460 8.460 8.053 0.407 RESID 79 (L): N 119.000 119.000 119.452 -0.452 RESID 79 (L): HA 3.790 3.790 4.449 -0.659 RESID 79 (L): C 173.900 173.900 176.963 -3.063 RESID 79 (L): CA 54.000 54.000 54.819 -0.819 RESID 79 (L): CB 39.900 39.900 42.873 -2.973 RESID 79 (L): H 7.110 7.110 8.002 -0.892 RESID 80 (T): N 118.200 118.200 120.628 -2.428 RESID 80 (T): HA 4.860 4.860 4.441 0.419 RESID 80 (T): C 173.300 173.300 174.913 -1.613 RESID 80 (T): CA 57.600 57.600 60.678 -3.079 RESID 80 (T): CB 71.000 71.000 70.278 0.721 RESID 80 (T): H 9.220 9.220 7.888 1.332 RESID 81 (E): N 118.000 118.000 119.969 -1.969 RESID 81 (E): HA 4.110 4.110 4.076 0.034 RESID 81 (E): C 173.900 173.900 176.320 -2.420 RESID 81 (E): CA 55.400 55.400 58.038 -2.638 RESID 81 (E): CB 26.700 26.700 29.442 -2.742 RESID 81 (E): H 9.040 9.040 8.710 0.330 RESID 82 (T): N 106.500 106.500 106.600 -0.100 RESID 82 (T): HA 3.950 3.950 2.911 1.039 RESID 82 (T): C 171.700 171.700 173.660 -1.960 RESID 82 (T): CA 56.800 56.800 59.726 -2.926 RESID 82 (T): CB 63.800 63.800 68.070 -4.270 RESID 82 (T): H 7.670 7.670 7.391 0.279 RESID 83 (S): N 121.400 121.400 118.667 2.733 RESID 83 (S): HA 5.080 5.080 4.299 0.781 RESID 83 (S): C 170.900 170.900 174.395 -3.495 RESID 83 (S): CA 59.000 59.000 59.993 -0.993 RESID 83 (S): CB 61.700 61.700 63.796 -2.096 RESID 83 (S): H 6.940 6.940 7.633 -0.693 RESID 84 (R): N 119.000 119.000 122.874 -3.874 RESID 84 (R): HA 4.870 4.870 4.806 0.064 RESID 84 (R): C 172.400 172.400 174.517 -2.117 RESID 84 (R): CA 49.300 49.300 54.693 -5.393 RESID 84 (R): CB 32.400 32.400 35.111 -2.711 RESID 84 (R): H 9.300 9.300 8.936 0.364 RESID 85 (L): N 120.600 120.600 119.713 0.887 RESID 85 (L): HA 3.780 3.780 5.152 -1.372 RESID 85 (L): CA 53.700 53.700 54.527 -0.827 RESID 85 (L): CB 40.000 40.000 43.187 -3.187 RESID 85 (L): H 9.430 9.430 8.681 0.749 RESID 88 (Q): HA 4.430 4.430 4.418 0.012 RESID 88 (Q): C 172.500 172.500 174.953 -2.453 RESID 88 (Q): CA 51.000 51.000 55.714 -4.714 RESID 88 (Q): CB 27.000 27.000 29.700 -2.700 RESID 89 (I): N 118.700 118.700 122.190 -3.490 RESID 89 (I): HA 4.200 4.200 4.074 0.126 RESID 89 (I): C 171.000 171.000 174.098 -3.098 RESID 89 (I): CA 57.000 57.000 60.551 -3.551 RESID 89 (I): CB 36.300 36.300 38.309 -2.009 RESID 89 (I): H 6.960 6.960 7.877 -0.917 RESID 90 (K): N 124.100 124.100 126.149 -2.049 RESID 90 (K): HA 4.450 4.450 5.114 -0.664 RESID 90 (K): C 173.500 173.500 175.287 -1.787 RESID 90 (K): CA 51.500 51.500 53.591 -2.091 RESID 90 (K): CB 31.900 31.900 34.965 -3.065 RESID 90 (K): H 8.320 8.320 7.931 0.389 RESID 91 (M): N 118.300 118.300 120.215 -1.915 RESID 91 (M): HA 4.330 4.330 4.657 -0.327 RESID 91 (M): C 174.300 174.300 176.253 -1.953 RESID 91 (M): CA 51.800 51.800 54.848 -3.048 RESID 91 (M): CB 27.200 27.200 32.097 -4.897 RESID 91 (M): H 8.620 8.620 8.414 0.206 RESID 92 (S): N 116.600 116.600 116.510 0.090 RESID 92 (S): HA 4.610 4.610 4.846 -0.236 RESID 92 (S): C 171.300 171.300 174.750 -3.450 RESID 92 (S): CA 54.000 54.000 56.584 -2.584 RESID 92 (S): CB 63.700 63.700 66.520 -2.820 RESID 92 (S): H 6.980 6.980 8.105 -1.125 RESID 93 (K): N 121.700 121.700 121.610 0.090 RESID 93 (K): HA 3.970 3.970 4.011 -0.041 RESID 93 (K): C 175.200 175.200 177.874 -2.674 RESID 93 (K): CA 56.700 56.700 59.075 -2.375 RESID 93 (K): CB 29.100 29.100 32.260 -3.160 RESID 93 (K): H 9.270 9.270 9.022 0.248 RESID 94 (D): N 116.600 116.600 117.920 -1.320 RESID 94 (D): HA 4.360 4.360 4.479 -0.119 RESID 94 (D): C 174.300 174.300 177.859 -3.559 RESID 94 (D): CA 53.700 53.700 56.254 -2.554 RESID 94 (D): CB 37.900 37.900 40.591 -2.691 RESID 94 (D): H 8.040 8.040 8.332 -0.292 RESID 95 (I): N 108.900 108.900 113.356 -4.456 RESID 95 (I): HA 4.660 4.660 4.472 0.188 RESID 95 (I): C 170.600 170.600 175.162 -4.562 RESID 95 (I): CA 57.300 57.300 60.759 -3.459 RESID 95 (I): CB 35.200 35.200 38.388 -3.188 RESID 95 (I): H 7.280 7.280 7.637 -0.357 RESID 96 (D): N 119.700 119.700 122.240 -2.540 RESID 96 (D): HA 4.180 4.180 4.371 -0.191 RESID 96 (D): C 174.900 174.900 176.718 -1.818 RESID 96 (D): CA 53.700 53.700 55.248 -1.548 RESID 96 (D): CB 39.000 39.000 39.805 -0.805 RESID 96 (D): H 6.960 6.960 7.865 -0.905 RESID 97 (G): N 118.500 118.500 114.048 4.452 RESID 97 (G): C 170.500 170.500 173.781 -3.281 RESID 97 (G): CA 42.300 42.300 44.443 -2.143 RESID 97 (G): H 9.260 9.260 8.402 0.858 RESID 98 (I): N 121.300 121.300 121.127 0.173 RESID 98 (I): HA 4.600 4.600 2.295 2.305 RESID 98 (I): CA 58.600 58.600 61.596 -2.996 RESID 98 (I): CB 34.700 34.700 38.798 -4.098 RESID 98 (I): H 7.660 7.660 8.101 -0.441 RESID 99 (R): HA 5.350 5.350 5.124 0.226 RESID 99 (R): C 172.200 172.200 175.397 -3.197 RESID 99 (R): CA 50.100 50.100 54.333 -4.233 RESID 99 (R): CB 30.500 30.500 33.077 -2.576 RESID 100 (V): N 115.100 115.100 115.429 -0.329 RESID 100 (V): HA 4.820 4.820 4.903 -0.083 RESID 100 (V): C 169.600 169.600 173.513 -3.913 RESID 100 (V): CA 55.200 55.200 59.998 -4.798 RESID 100 (V): CB 32.100 32.100 36.118 -4.018 RESID 100 (V): H 8.440 8.440 8.786 -0.346 RESID 101 (A): N 123.500 123.500 122.384 1.116 RESID 101 (A): HA 5.310 5.310 4.774 0.536 RESID 101 (A): C 174.400 174.400 175.833 -1.433 RESID 101 (A): CA 47.000 47.000 50.375 -3.375 RESID 101 (A): CB 18.800 18.800 21.005 -2.205 RESID 101 (A): H 9.070 9.070 8.776 0.294 RESID 102 (L): N 120.600 120.600 118.931 1.669 RESID 102 (L): HA 4.570 4.570 5.269 -0.699 RESID 102 (L): C 171.900 171.900 174.500 -2.600 RESID 102 (L): CA 53.000 53.000 52.015 0.985 RESID 102 (L): CB 37.900 37.900 41.407 -3.507 RESID 102 (L): H 8.230 8.230 8.212 0.018 RESID 103 (P): HA 4.290 4.290 4.549 -0.259 RESID 103 (P): C 173.400 173.400 175.935 -2.535 RESID 103 (P): CA 59.600 59.600 63.011 -3.411 RESID 103 (P): CB 29.200 29.200 33.162 -3.962 RESID 104 (Q): N 122.000 122.000 119.837 2.163 RESID 105 (M): C 172.800 172.800 174.968 -2.168 RESID 105 (M): CA 52.200 52.200 55.334 -3.134 RESID 105 (M): CB 31.300 31.300 32.513 -1.213 RESID 106 (T): N 114.500 114.500 113.974 0.526 RESID 106 (T): HA 4.370 4.370 4.507 -0.137 RESID 106 (T): C 170.700 170.700 174.582 -3.882 RESID 106 (T): CA 58.500 58.500 61.269 -2.769 RESID 106 (T): CB 67.900 67.900 70.795 -2.895 RESID 106 (T): H 8.220 8.220 9.107 -0.887 RESID 107 (R): N 122.800 122.800 122.042 0.758 RESID 107 (R): HA 4.240 4.240 3.965 0.275 RESID 107 (R): C 172.400 172.400 175.274 -2.874 RESID 107 (R): CA 53.000 53.000 57.091 -4.091 RESID 107 (R): CB 27.100 27.100 28.742 -1.642 RESID 107 (R): H 8.220 8.220 8.688 -0.468 RESID 108 (N): N 121.900 121.900 117.461 4.439 RESID 108 (N): HA 4.420 4.420 4.844 -0.424 RESID 108 (N): C 174.200 174.200 174.632 -0.432 RESID 108 (N): CA 51.800 51.800 52.932 -1.132 RESID 108 (N): CB 36.400 36.400 40.264 -3.864 RESID 108 (N): H 8.320 8.320 8.107 0.213 RESID 109 (V): N 121.200 121.200 122.308 -1.108 RESID 109 (V): C 173.000 173.000 175.087 -2.087 RESID 109 (V): CA 60.400 60.400 61.276 -0.876 RESID 109 (V): CB 30.400 30.400 35.732 -5.332 RESID 109 (V): H 8.450 8.450 8.112 0.338 RESID 110 (N): N 121.200 121.200 123.490 -2.290 RESID 110 (N): C 172.100 172.100 175.140 -3.040 RESID 110 (N): CA 50.400 50.400 54.560 -4.160 RESID 110 (N): CB 36.200 36.200 39.441 -3.241 RESID 111 (N): N 119.500 119.500 115.961 3.539 RESID 111 (N): C 172.200 172.200 174.617 -2.417 RESID 111 (N): CA 50.700 50.700 52.776 -2.076 RESID 111 (N): CB 36.200 36.200 40.914 -4.714 RESID 112 (N): N 118.800 118.800 118.058 0.742 RESID 112 (N): HA 4.580 4.580 4.543 0.037 RESID 112 (N): C 172.000 172.000 174.923 -2.923 RESID 112 (N): CA 50.600 50.600 54.674 -4.074 RESID 112 (N): CB 36.300 36.300 39.079 -2.779 RESID 113 (D): N 120.000 120.000 116.243 3.757 RESID 113 (D): HA 4.440 4.440 4.720 -0.280 RESID 113 (D): C 173.000 173.000 174.850 -1.850 RESID 113 (D): CA 51.600 51.600 53.262 -1.662 RESID 113 (D): CB 38.100 38.100 41.898 -3.798 RESID 113 (D): H 8.060 8.060 8.128 -0.068 RESID 114 (F): N 120.000 120.000 116.603 3.397 RESID 114 (F): HA 4.610 4.610 4.984 -0.374 RESID 114 (F): C 172.300 172.300 174.126 -1.826 RESID 114 (F): CA 54.900 54.900 57.393 -2.493 RESID 114 (F): CB 36.500 36.500 40.587 -4.087 RESID 114 (F): H 8.000 8.000 8.117 -0.117 N HA C CA CB H RESID 3 (E): 6.363 0.479 -2.575 -3.258 -2.379 0.521 RESID 4 (L): 4.297 -0.046 -3.521 -3.452 -1.821 0.283 RESID 5 (K): 1.693 0.416 -2.128 -2.766 -3.285 0.553 RESID 6 (I): -3.729 -0.365 -3.450 -4.265 -3.105 -0.708 RESID 7 (T): -2.421 0.146 -3.483 -2.440 -1.084 0.137 RESID 8 (F): -0.630 -0.408 -2.868 -1.248 -1.435 -0.098 RESID 9 (I): 0.575 -0.225 -2.454 -2.604 -3.829 0.656 RESID 10 (L): -0.559 -0.166 -2.103 -2.393 -4.980 -0.023 RESID 11 (K): -2.459 -0.167 -3.583 -1.570 -3.216 0.270 RESID 12 (D): -1.937 -0.156 -2.538 -2.737 -3.682 -0.246 RESID 13 (G): 1.458 ----- -2.851 -3.250 ----- 0.355 RESID 14 (S): 2.239 -0.107 -4.920 -1.998 -2.861 0.289 RESID 15 (Q): -4.470 0.463 -2.560 -3.313 -1.755 -0.215 RESID 16 (K): -2.597 -0.266 -3.131 -3.183 -1.595 0.038 RESID 17 (T): 0.897 0.230 -2.987 -1.957 -1.995 -0.261 RESID 18 (Y): -1.979 0.129 -0.717 -1.838 -2.873 -0.256 RESID 19 (E): ----- ----- -1.522 -3.639 -3.033 ----- RESID 20 (V): 1.262 0.160 -2.937 -3.230 -2.572 0.999 RESID 21 (C): -1.972 0.120 -3.778 -2.415 -2.136 0.098 RESID 22 (E): -0.770 -0.592 -2.824 -3.424 -2.817 -0.129 RESID 23 (G): -2.927 ----- -3.507 -2.495 ----- -0.066 RESID 24 (E): -2.818 -0.040 -1.858 -2.790 -2.197 -0.591 RESID 25 (T): -3.911 0.654 -2.602 -3.804 -1.949 0.634 RESID 26 (I): -4.183 -0.302 -3.102 -0.724 -3.841 -0.526 RESID 27 (L): -2.258 -0.391 -4.683 -2.914 -1.610 -1.157 RESID 28 (D): -0.525 -0.342 -1.246 -2.899 -3.938 -0.441 RESID 29 (I): 2.044 -0.235 -2.112 -2.858 -1.472 -0.106 RESID 30 (A): -0.595 -0.372 -2.251 -2.712 -1.270 0.182 RESID 31 (Q): -0.799 -0.003 -1.342 -1.820 -3.767 0.194 RESID 32 (G): 0.327 ----- -3.713 -3.565 ----- 0.209 RESID 33 (H): -3.461 -0.182 -4.026 -2.902 -4.720 -0.892 RESID 34 (N): -2.851 0.028 -3.343 -1.765 -2.638 -0.106 RESID 35 (L): -3.582 0.038 -2.336 -3.818 -3.102 0.184 RESID 36 (D): -4.224 -0.186 -3.836 -3.294 -3.951 0.065 RESID 37 (M): 1.887 -0.555 -2.769 -2.332 -2.490 0.078 RESID 38 (E): 1.553 -0.159 -1.026 -2.943 0.836 0.221 RESID 39 (G): 1.239 ----- -2.181 -3.152 ----- ----- RESID 40 (A): -5.610 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -3.788 -2.967 -1.828 ----- RESID 52 (V): -4.452 -0.461 -3.712 -2.072 -0.722 1.113 RESID 53 (I): 1.919 -0.701 1.052 0.104 -5.571 0.090 RESID 54 (V): 4.782 -0.770 -2.368 1.187 -5.216 -0.283 RESID 55 (D): 1.295 -0.078 -1.487 -2.995 -1.493 0.028 RESID 56 (P): ----- -0.197 -2.146 -1.497 -2.317 ----- RESID 57 (D): 0.760 -0.080 -2.765 -2.680 -4.570 0.324 RESID 58 (Y): -0.772 -0.153 -4.108 -1.564 -0.507 0.441 RESID 59 (Y): -1.612 -0.434 ----- 0.309 -2.216 -0.670 RESID 60 (D): -4.073 -0.053 -3.325 -2.709 -2.976 -0.258 RESID 61 (A): -0.060 -0.280 -2.278 -2.610 -3.716 -0.572 RESID 62 (L): -3.014 -0.342 -2.914 -2.147 -3.795 -0.650 RESID 63 (P): ----- -0.139 -2.676 -2.437 -3.775 ----- RESID 64 (E): 4.492 -0.316 -2.790 -1.861 -4.287 0.228 RESID 65 (P): ----- -0.367 -1.734 -1.713 -4.333 ----- RESID 66 (E): 3.483 0.277 -3.128 -4.563 -3.047 0.421 RESID 67 (D): -1.064 -0.323 -2.457 -1.190 -3.399 -0.099 RESID 68 (D): -0.344 -0.317 -1.673 -1.444 -4.402 -0.088 RESID 69 (E): 3.236 -0.016 -3.200 -2.432 -4.596 -0.510 RESID 70 (N): -0.051 -0.101 -1.445 -2.412 -3.116 -0.650 RESID 71 (D): 0.731 -0.447 -1.371 -0.975 -3.633 0.095 RESID 72 (M): 0.446 -0.009 0.408 -2.620 -0.348 -0.694 RESID 73 (L): 2.513 -0.603 -3.792 -1.822 -3.911 1.308 RESID 74 (D): -3.972 0.030 -2.782 -2.588 -2.759 -0.236 RESID 75 (L): -0.526 0.068 -2.482 -3.926 -2.206 -0.588 RESID 76 (A): 2.316 -0.205 -1.965 -1.667 -4.647 0.172 RESID 77 (Y): -2.487 0.138 -2.457 -4.141 -3.383 -0.405 RESID 78 (G): -0.413 ----- -1.846 -0.804 ----- 0.407 RESID 79 (L): -0.452 -0.659 -3.063 -0.819 -2.973 -0.892 RESID 80 (T): -2.428 0.419 -1.613 -3.079 0.721 1.332 RESID 81 (E): -1.969 0.034 -2.420 -2.638 -2.742 0.330 RESID 82 (T): -0.100 1.039 -1.960 -2.926 -4.270 0.279 RESID 83 (S): 2.733 0.781 -3.495 -0.993 -2.096 -0.693 RESID 84 (R): -3.874 0.064 -2.117 -5.393 -2.711 0.364 RESID 85 (L): 0.887 -1.372 ----- -0.827 -3.187 0.749 RESID 88 (Q): ----- 0.012 -2.453 -4.714 -2.700 ----- RESID 89 (I): -3.490 0.126 -3.098 -3.551 -2.009 -0.917 RESID 90 (K): -2.049 -0.664 -1.787 -2.091 -3.065 0.389 RESID 91 (M): -1.915 -0.327 -1.953 -3.048 -4.897 0.206 RESID 92 (S): 0.090 -0.236 -3.450 -2.584 -2.820 -1.125 RESID 93 (K): 0.090 -0.041 -2.674 -2.375 -3.160 0.248 RESID 94 (D): -1.320 -0.119 -3.559 -2.554 -2.691 -0.292 RESID 95 (I): -4.456 0.188 -4.562 -3.459 -3.188 -0.357 RESID 96 (D): -2.540 -0.191 -1.818 -1.548 -0.805 -0.905 RESID 97 (G): 4.452 ----- -3.281 -2.143 ----- 0.858 RESID 98 (I): 0.173 2.305 ----- -2.996 -4.098 -0.441 RESID 99 (R): ----- 0.226 -3.197 -4.233 -2.576 ----- RESID 100 (V): -0.329 -0.083 -3.913 -4.798 -4.018 -0.346 RESID 101 (A): 1.116 0.536 -1.433 -3.375 -2.205 0.294 RESID 102 (L): 1.669 -0.699 -2.600 0.985 -3.507 0.018 RESID 103 (P): ----- -0.259 -2.535 -3.411 -3.962 ----- RESID 104 (Q): 2.163 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -2.168 -3.134 -1.213 ----- RESID 106 (T): 0.526 -0.137 -3.882 -2.769 -2.895 -0.887 RESID 107 (R): 0.758 0.275 -2.874 -4.091 -1.642 -0.468 RESID 108 (N): 4.439 -0.424 -0.432 -1.132 -3.864 0.213 RESID 109 (V): -1.108 ----- -2.087 -0.876 -5.332 0.338 RESID 110 (N): -2.290 ----- -3.040 -4.160 -3.241 ----- RESID 111 (N): 3.539 ----- -2.417 -2.076 -4.714 ----- RESID 112 (N): 0.742 0.037 -2.923 -4.074 -2.779 ----- RESID 113 (D): 3.757 -0.280 -1.850 -1.662 -3.798 -0.068 RESID 114 (F): 3.397 -0.374 -1.826 -2.493 -4.087 -0.117 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 91 Average Difference: 0.331 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 95 Average Difference: 0.067 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 2.773 ppm Count: 96 Average Difference: 2.592 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 2.785 ppm Count: 99 Average Difference: 2.528 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 3.184 ppm Count: 93 Average Difference: 2.924 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 85 Average Difference: 0.033 +/- 0.524 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.240 4.240 3.941 0.299 RESID 2 (E): C 173.400 173.400 175.989 -2.589 RESID 2 (E): CA 53.600 53.600 57.160 -3.560 RESID 2 (E): CB 27.000 27.000 29.786 -2.786 RESID 3 (E): N 121.100 121.100 116.393 4.707 RESID 3 (E): HA 4.380 4.380 3.866 0.514 RESID 3 (E): C 173.000 173.000 176.357 -3.357 RESID 3 (E): CA 54.400 54.400 57.352 -2.952 RESID 3 (E): CB 27.100 27.100 28.100 -1.000 RESID 3 (E): H 8.510 8.510 8.531 -0.021 RESID 4 (L): N 122.500 122.500 119.153 3.347 RESID 4 (L): HA 4.550 4.550 4.460 0.090 RESID 4 (L): C 173.000 173.000 176.433 -3.433 RESID 4 (L): CA 50.500 50.500 54.231 -3.731 RESID 4 (L): CB 41.700 41.700 43.584 -1.884 RESID 4 (L): H 8.470 8.470 7.586 0.884 RESID 5 (K): N 119.200 119.200 118.889 0.311 RESID 5 (K): HA 5.420 5.420 5.260 0.160 RESID 5 (K): C 172.300 172.300 174.408 -2.108 RESID 5 (K): CA 52.300 52.300 54.519 -2.219 RESID 5 (K): CB 33.000 33.000 36.511 -3.511 RESID 5 (K): H 8.580 8.580 8.298 0.282 RESID 6 (I): N 116.900 116.900 122.096 -5.196 RESID 6 (I): HA 4.110 4.110 4.654 -0.544 RESID 6 (I): C 169.800 169.800 173.949 -4.149 RESID 6 (I): CA 55.500 55.500 58.821 -3.321 RESID 6 (I): CB 38.000 38.000 40.665 -2.665 RESID 6 (I): H 8.180 8.180 8.876 -0.696 RESID 7 (T): N 122.800 122.800 126.273 -3.473 RESID 7 (T): HA 5.220 5.220 5.013 0.207 RESID 7 (T): C 169.900 169.900 173.715 -3.815 RESID 7 (T): CA 58.400 58.400 61.736 -3.336 RESID 7 (T): CB 68.700 68.700 69.180 -0.479 RESID 7 (T): H 8.580 8.580 8.767 -0.187 RESID 8 (F): N 124.100 124.100 125.322 -1.222 RESID 8 (F): HA 5.150 5.150 5.327 -0.177 RESID 8 (F): C 172.300 172.300 175.352 -3.052 RESID 8 (F): CA 53.600 53.600 55.195 -1.595 RESID 8 (F): CB 40.100 40.100 40.847 -0.747 RESID 8 (F): H 9.300 9.300 9.412 -0.112 RESID 9 (I): N 122.600 122.600 122.751 -0.151 RESID 9 (I): HA 4.580 4.580 4.644 -0.064 RESID 9 (I): C 173.600 173.600 176.234 -2.634 RESID 9 (I): CA 58.200 58.200 61.238 -3.038 RESID 9 (I): CB 34.500 34.500 37.878 -3.378 RESID 9 (I): H 9.150 9.150 8.629 0.521 RESID 10 (L): N 126.500 126.500 126.606 -0.106 RESID 10 (L): HA 4.320 4.320 4.372 -0.052 RESID 10 (L): C 176.500 176.500 178.335 -1.835 RESID 10 (L): CA 52.200 52.200 54.433 -2.233 RESID 10 (L): CB 37.500 37.500 42.204 -4.704 RESID 10 (L): H 9.040 9.040 9.088 -0.048 RESID 11 (K): N 118.700 118.700 120.666 -1.966 RESID 11 (K): HA 3.960 3.960 4.012 -0.052 RESID 11 (K): C 174.100 174.100 177.627 -3.527 RESID 11 (K): CA 57.400 57.400 59.423 -2.023 RESID 11 (K): CB 28.900 28.900 32.261 -3.361 RESID 11 (K): H 8.610 8.610 8.873 -0.263 RESID 12 (D): N 114.400 114.400 116.044 -1.644 RESID 12 (D): HA 4.520 4.520 4.483 0.037 RESID 12 (D): C 174.500 174.500 177.115 -2.615 RESID 12 (D): CA 50.400 50.400 54.324 -3.924 RESID 12 (D): CB 37.200 37.200 40.933 -3.733 RESID 12 (D): H 7.660 7.660 8.044 -0.384 RESID 13 (G): N 109.100 109.100 107.395 1.705 RESID 13 (G): C 171.600 171.600 174.260 -2.660 RESID 13 (G): CA 42.400 42.400 45.040 -2.640 RESID 13 (G): H 8.130 8.130 7.744 0.386 RESID 14 (S): N 117.900 117.900 115.965 1.935 RESID 14 (S): HA 4.280 4.280 4.323 -0.043 RESID 14 (S): C 169.000 169.000 173.542 -4.542 RESID 14 (S): CA 56.500 56.500 58.694 -2.194 RESID 14 (S): CB 61.000 61.000 63.643 -2.643 RESID 14 (S): H 8.110 8.110 7.888 0.222 RESID 15 (Q): N 116.200 116.200 121.347 -5.147 RESID 15 (Q): HA 5.660 5.660 5.247 0.413 RESID 15 (Q): C 173.500 173.500 176.081 -2.581 RESID 15 (Q): CA 51.700 51.700 55.154 -3.454 RESID 15 (Q): CB 29.000 29.000 31.189 -2.189 RESID 15 (Q): H 8.310 8.310 8.519 -0.209 RESID 16 (K): N 122.700 122.700 125.001 -2.301 RESID 16 (K): HA 4.330 4.330 4.578 -0.248 RESID 16 (K): C 171.300 171.300 174.391 -3.091 RESID 16 (K): CA 51.900 51.900 55.150 -3.250 RESID 16 (K): CB 34.000 34.000 35.486 -1.486 RESID 16 (K): H 8.780 8.780 8.710 0.070 RESID 17 (T): N 120.100 120.100 118.990 1.110 RESID 17 (T): HA 5.220 5.220 5.011 0.209 RESID 17 (T): C 170.500 170.500 173.529 -3.029 RESID 17 (T): CA 58.700 58.700 60.920 -2.220 RESID 17 (T): CB 67.900 67.900 69.823 -1.923 RESID 17 (T): H 8.170 8.170 8.373 -0.203 RESID 18 (Y): N 125.400 125.400 127.213 -1.813 RESID 18 (Y): HA 4.840 4.840 4.735 0.105 RESID 18 (Y): C 173.600 173.600 174.227 -0.627 RESID 18 (Y): CA 53.300 53.300 54.435 -1.135 RESID 18 (Y): CB 39.100 39.100 42.109 -3.009 RESID 18 (Y): H 9.010 9.010 8.875 0.135 RESID 19 (E): C 174.200 174.200 175.812 -1.612 RESID 19 (E): CA 52.900 52.900 55.416 -2.516 RESID 19 (E): CB 27.300 27.300 30.096 -2.796 RESID 20 (V): N 118.900 118.900 119.317 -0.417 RESID 20 (V): HA 4.840 4.840 4.711 0.129 RESID 20 (V): C 171.200 171.200 174.251 -3.051 RESID 20 (V): CA 56.600 56.600 60.126 -3.526 RESID 20 (V): CB 32.700 32.700 34.618 -1.918 RESID 20 (V): H 9.170 9.170 8.774 0.396 RESID 21 (C): N 117.300 117.300 118.375 -1.075 RESID 21 (C): HA 4.760 4.760 4.928 -0.168 RESID 21 (C): C 171.400 171.400 173.763 -2.363 RESID 21 (C): CA 54.900 54.900 57.341 -2.441 RESID 21 (C): CB 27.200 27.200 30.793 -3.593 RESID 21 (C): H 8.690 8.690 8.439 0.251 RESID 22 (E): N 120.700 120.700 120.970 -0.270 RESID 22 (E): HA 3.410 3.410 4.050 -0.640 RESID 22 (E): C 174.300 174.300 177.293 -2.993 RESID 22 (E): CA 55.100 55.100 57.051 -1.951 RESID 22 (E): CB 26.800 26.800 29.498 -2.698 RESID 22 (E): H 8.530 8.530 8.711 -0.181 RESID 23 (G): N 112.300 112.300 110.741 1.559 RESID 23 (G): C 171.000 171.000 174.491 -3.491 RESID 23 (G): CA 42.400 42.400 45.395 -2.995 RESID 23 (G): H 8.750 8.750 8.775 -0.025 RESID 24 (E): N 119.200 119.200 121.857 -2.657 RESID 24 (E): HA 4.330 4.330 4.351 -0.021 RESID 24 (E): C 174.400 174.400 175.614 -1.214 RESID 24 (E): CA 54.100 54.100 56.831 -2.731 RESID 24 (E): CB 28.100 28.100 30.210 -2.110 RESID 24 (E): H 7.130 7.130 7.963 -0.833 RESID 25 (T): N 113.600 113.600 114.078 -0.478 RESID 25 (T): HA 5.510 5.510 4.648 0.862 RESID 25 (T): C 173.100 173.100 175.373 -2.273 RESID 25 (T): CA 57.000 57.000 60.369 -3.369 RESID 25 (T): CB 68.700 68.700 71.013 -2.312 RESID 25 (T): H 9.100 9.100 8.438 0.662 RESID 26 (I): N 120.200 120.200 123.808 -3.608 RESID 26 (I): HA 3.630 3.630 3.898 -0.268 RESID 26 (I): C 174.700 174.700 177.629 -2.929 RESID 26 (I): CA 63.700 63.700 64.322 -0.622 RESID 26 (I): CB 33.000 33.000 37.019 -4.019 RESID 26 (I): H 7.860 7.860 8.969 -1.109 RESID 27 (L): N 117.600 117.600 120.053 -2.453 RESID 27 (L): HA 3.750 3.750 4.098 -0.348 RESID 27 (L): C 174.000 174.000 178.703 -4.703 RESID 27 (L): CA 54.900 54.900 57.703 -2.803 RESID 27 (L): CB 39.300 39.300 40.964 -1.664 RESID 27 (L): H 6.580 6.580 7.735 -1.155 RESID 28 (D): N 120.000 120.000 120.242 -0.242 RESID 28 (D): HA 4.250 4.250 4.438 -0.188 RESID 28 (D): C 177.900 177.900 179.171 -1.271 RESID 28 (D): CA 55.000 55.000 57.889 -2.889 RESID 28 (D): CB 36.900 36.900 40.859 -3.959 RESID 28 (D): H 7.900 7.900 8.065 -0.165 RESID 29 (I): N 122.200 122.200 120.736 1.464 RESID 29 (I): HA 3.740 3.740 3.899 -0.159 RESID 29 (I): C 175.700 175.700 177.885 -2.185 RESID 29 (I): CA 62.100 62.100 65.241 -3.141 RESID 29 (I): CB 36.500 36.500 37.920 -1.421 RESID 29 (I): H 8.380 8.380 8.639 -0.259 RESID 30 (A): N 122.600 122.600 123.043 -0.443 RESID 30 (A): HA 3.340 3.340 3.651 -0.311 RESID 30 (A): C 177.400 177.400 179.606 -2.206 RESID 30 (A): CA 52.800 52.800 55.479 -2.679 RESID 30 (A): CB 16.800 16.800 18.105 -1.305 RESID 30 (A): H 8.320 8.320 8.014 0.306 RESID 31 (Q): N 115.900 115.900 114.854 1.046 RESID 31 (Q): HA 4.160 4.160 4.262 -0.102 RESID 31 (Q): C 178.100 178.100 178.146 -0.046 RESID 31 (Q): CA 56.700 56.700 57.203 -0.503 RESID 31 (Q): CB 25.200 25.200 29.154 -3.954 RESID 31 (Q): H 8.630 8.630 8.375 0.255 RESID 32 (G): N 108.500 108.500 106.990 1.510 RESID 32 (G): C 171.700 171.700 174.936 -3.236 RESID 32 (G): CA 43.200 43.200 45.923 -2.723 RESID 32 (G): H 8.230 8.230 8.022 0.208 RESID 33 (H): N 115.400 115.400 119.083 -3.683 RESID 33 (H): HA 4.430 4.430 4.675 -0.245 RESID 33 (H): C 170.100 170.100 174.240 -4.140 RESID 33 (H): CA 53.400 53.400 55.970 -2.570 RESID 33 (H): CB 25.500 25.500 30.876 -5.376 RESID 33 (H): H 7.030 7.030 8.070 -1.040 RESID 34 (N): N 114.000 114.000 115.194 -1.194 RESID 34 (N): HA 4.330 4.330 4.397 -0.067 RESID 34 (N): C 172.000 172.000 175.135 -3.135 RESID 34 (N): CA 52.100 52.100 53.923 -1.823 RESID 34 (N): CB 34.000 34.000 36.529 -2.530 RESID 34 (N): H 7.680 7.680 8.239 -0.559 RESID 35 (L): N 115.700 115.700 118.687 -2.987 RESID 35 (L): HA 4.250 4.250 4.187 0.063 RESID 35 (L): C 174.900 174.900 176.401 -1.501 RESID 35 (L): CA 51.300 51.300 55.331 -4.031 RESID 35 (L): CB 39.200 39.200 42.215 -3.015 RESID 35 (L): H 7.970 7.970 7.719 0.251 RESID 36 (D): N 120.200 120.200 125.903 -5.703 RESID 36 (D): HA 4.430 4.430 4.603 -0.173 RESID 36 (D): C 171.100 171.100 175.352 -4.252 RESID 36 (D): CA 51.000 51.000 54.252 -3.252 RESID 36 (D): CB 36.200 36.200 39.915 -3.715 RESID 36 (D): H 8.580 8.580 8.529 0.051 RESID 37 (M): N 123.000 123.000 121.054 1.946 RESID 37 (M): HA 4.280 4.280 4.751 -0.471 RESID 37 (M): C 171.200 171.200 175.449 -4.249 RESID 37 (M): CA 52.800 52.800 54.822 -2.022 RESID 37 (M): CB 33.000 33.000 35.390 -2.390 RESID 37 (M): H 7.690 7.690 7.607 0.083 RESID 38 (E): N 126.800 126.800 124.473 2.327 RESID 38 (E): HA 4.290 4.290 4.179 0.111 RESID 38 (E): C 174.300 174.300 176.620 -2.320 RESID 38 (E): CA 53.200 53.200 56.488 -3.288 RESID 38 (E): CB 29.400 29.400 29.814 -0.414 RESID 38 (E): H 8.940 8.940 8.593 0.347 RESID 39 (G): N 112.500 112.500 110.595 1.905 RESID 39 (G): C 171.100 171.100 173.894 -2.794 RESID 39 (G): CA 42.400 42.400 44.803 -2.403 RESID 40 (A): N 120.600 120.600 127.761 -7.161 RESID 51 (H): C 170.700 170.700 174.362 -3.662 RESID 51 (H): CA 52.800 52.800 54.364 -1.564 RESID 51 (H): CB 27.700 27.700 28.902 -1.202 RESID 52 (V): N 119.100 119.100 120.529 -1.429 RESID 52 (V): HA 4.610 4.610 5.129 -0.519 RESID 52 (V): C 170.100 170.100 174.134 -4.034 RESID 52 (V): CA 56.700 56.700 59.930 -3.230 RESID 52 (V): CB 33.800 33.800 35.556 -1.756 RESID 52 (V): H 9.400 9.400 7.968 1.432 RESID 53 (I): N 121.900 121.900 123.096 -1.196 RESID 53 (I): HA 4.010 4.010 4.795 -0.785 RESID 53 (I): C 174.400 174.400 173.501 0.899 RESID 53 (I): CA 58.700 58.700 58.365 0.334 RESID 53 (I): CB 36.300 36.300 41.678 -5.378 RESID 53 (I): H 8.690 8.690 8.737 -0.047 RESID 54 (V): N 129.700 129.700 125.757 3.943 RESID 54 (V): HA 3.870 3.870 4.578 -0.708 RESID 54 (V): C 172.500 172.500 174.801 -2.301 RESID 54 (V): CA 60.900 60.900 59.471 1.429 RESID 54 (V): CB 29.600 29.600 35.039 -5.439 RESID 54 (V): H 8.320 8.320 8.831 -0.511 RESID 55 (D): N 129.000 129.000 127.289 1.711 RESID 55 (D): HA 4.590 4.590 4.662 -0.072 RESID 55 (D): C 173.700 173.700 175.178 -1.478 RESID 55 (D): CA 50.700 50.700 53.626 -2.926 RESID 55 (D): CB 40.500 40.500 41.908 -1.408 RESID 55 (D): H 8.150 8.150 8.085 0.065 RESID 56 (P): HA 4.170 4.170 4.402 -0.232 RESID 56 (P): C 174.900 174.900 177.071 -2.171 RESID 56 (P): CA 63.000 63.000 64.480 -1.480 RESID 56 (P): CB 29.400 29.400 31.741 -2.341 RESID 57 (D): N 117.200 117.200 117.284 -0.084 RESID 57 (D): HA 4.370 4.370 4.453 -0.083 RESID 57 (D): C 174.100 174.100 176.974 -2.874 RESID 57 (D): CA 53.700 53.700 56.741 -3.041 RESID 57 (D): CB 36.800 36.800 41.406 -4.606 RESID 57 (D): H 9.110 9.110 8.502 0.608 RESID 58 (Y): N 115.700 115.700 116.788 -1.088 RESID 58 (Y): HA 4.360 4.360 4.464 -0.104 RESID 58 (Y): C 173.200 173.200 177.944 -4.744 RESID 58 (Y): CA 56.700 56.700 59.817 -3.117 RESID 58 (Y): CB 38.900 38.900 39.452 -0.552 RESID 58 (Y): H 8.200 8.200 7.750 0.450 RESID 59 (Y): N 119.800 119.800 121.138 -1.338 RESID 59 (Y): HA 3.780 3.780 4.211 -0.431 RESID 59 (Y): CA 60.100 60.100 59.336 0.764 RESID 59 (Y): CB 36.400 36.400 38.160 -1.760 RESID 59 (Y): H 7.420 7.420 7.925 -0.505 RESID 60 (D): N 115.300 115.300 119.238 -3.938 RESID 60 (D): HA 4.360 4.360 4.377 -0.017 RESID 60 (D): C 173.100 173.100 176.522 -3.422 RESID 60 (D): CA 53.400 53.400 56.189 -2.789 RESID 60 (D): CB 37.500 37.500 40.578 -3.078 RESID 60 (D): H 8.450 8.450 8.697 -0.247 RESID 61 (A): N 120.100 120.100 120.667 -0.567 RESID 61 (A): HA 4.180 4.180 4.505 -0.325 RESID 61 (A): C 175.000 175.000 176.670 -1.670 RESID 61 (A): CA 49.300 49.300 51.895 -2.595 RESID 61 (A): CB 16.200 16.200 20.041 -3.841 RESID 61 (A): H 7.310 7.310 7.585 -0.275 RESID 62 (L): N 118.000 118.000 119.939 -1.939 RESID 62 (L): HA 4.290 4.290 4.709 -0.419 RESID 62 (L): C 171.800 171.800 174.209 -2.409 RESID 62 (L): CA 50.100 50.100 51.863 -1.763 RESID 62 (L): CB 38.700 38.700 44.252 -5.552 RESID 62 (L): H 6.780 6.780 7.472 -0.692 RESID 63 (P): HA 4.320 4.320 4.423 -0.103 RESID 63 (P): C 173.500 173.500 175.705 -2.205 RESID 63 (P): CA 59.700 59.700 62.183 -2.483 RESID 63 (P): CB 28.500 28.500 32.372 -3.872 RESID 64 (E): N 124.200 124.200 118.879 5.321 RESID 64 (E): HA 4.180 4.180 4.503 -0.323 RESID 64 (E): C 172.300 172.300 174.625 -2.325 RESID 64 (E): CA 52.500 52.500 53.867 -1.367 RESID 64 (E): CB 25.800 25.800 30.397 -4.597 RESID 64 (E): H 8.550 8.550 8.231 0.319 RESID 65 (P): HA 4.200 4.200 4.512 -0.312 RESID 65 (P): C 174.600 174.600 176.504 -1.904 RESID 65 (P): CA 60.600 60.600 62.465 -1.865 RESID 65 (P): CB 28.500 28.500 32.700 -4.200 RESID 66 (E): N 123.000 123.000 119.540 3.460 RESID 66 (E): HA 4.330 4.330 4.058 0.272 RESID 66 (E): C 174.200 174.200 177.421 -3.221 RESID 66 (E): CA 52.500 52.500 57.146 -4.646 RESID 66 (E): CB 27.300 27.300 30.331 -3.031 RESID 66 (E): H 8.950 8.950 8.433 0.517 RESID 67 (D): N 120.500 120.500 121.475 -0.975 RESID 67 (D): HA 4.240 4.240 4.576 -0.336 RESID 67 (D): C 174.900 174.900 177.425 -2.525 RESID 67 (D): CA 55.400 55.400 57.849 -2.449 RESID 67 (D): CB 37.500 37.500 40.888 -3.388 RESID 67 (D): H 8.710 8.710 8.790 -0.080 RESID 68 (D): N 116.700 116.700 116.324 0.376 RESID 68 (D): HA 4.240 4.240 4.495 -0.255 RESID 68 (D): C 175.500 175.500 177.444 -1.944 RESID 68 (D): CA 54.300 54.300 56.483 -2.183 RESID 68 (D): CB 36.500 36.500 40.990 -4.490 RESID 68 (D): H 8.430 8.430 8.806 -0.376 RESID 69 (E): N 122.700 122.700 118.384 4.316 RESID 69 (E): HA 4.150 4.150 4.236 -0.086 RESID 69 (E): C 175.200 175.200 177.946 -2.746 RESID 69 (E): CA 56.200 56.200 58.593 -2.393 RESID 69 (E): CB 26.000 26.000 30.476 -4.476 RESID 69 (E): H 7.390 7.390 7.646 -0.256 RESID 70 (N): N 118.600 118.600 116.866 1.734 RESID 70 (N): HA 4.360 4.360 4.573 -0.213 RESID 70 (N): C 175.200 175.200 176.554 -1.354 RESID 70 (N): CA 53.700 53.700 54.951 -1.251 RESID 70 (N): CB 34.800 34.800 38.214 -3.414 RESID 70 (N): H 8.010 8.010 8.701 -0.691 RESID 71 (D): N 119.300 119.300 120.105 -0.805 RESID 71 (D): HA 4.250 4.250 4.469 -0.219 RESID 71 (D): C 176.000 176.000 177.617 -1.617 RESID 71 (D): CA 54.600 54.600 56.548 -1.948 RESID 71 (D): CB 37.200 37.200 40.934 -3.734 RESID 71 (D): H 8.250 8.250 8.026 0.224 RESID 72 (M): N 117.400 117.400 117.373 0.027 RESID 72 (M): HA 4.370 4.370 4.255 0.115 RESID 72 (M): C 177.800 177.800 178.595 -0.795 RESID 72 (M): CA 53.700 53.700 57.718 -4.018 RESID 72 (M): CB 32.400 32.400 31.618 0.782 RESID 72 (M): H 7.240 7.240 7.621 -0.381 RESID 73 (L): N 122.600 122.600 120.103 2.497 RESID 73 (L): HA 3.760 3.760 4.079 -0.319 RESID 73 (L): C 175.700 175.700 179.625 -3.925 RESID 73 (L): CA 54.900 54.900 57.393 -2.493 RESID 73 (L): CB 38.100 38.100 41.298 -3.198 RESID 73 (L): H 8.680 8.680 7.696 0.984 RESID 74 (D): N 115.500 115.500 117.218 -1.718 RESID 74 (D): HA 4.340 4.340 4.388 -0.048 RESID 74 (D): C 174.700 174.700 177.297 -2.597 RESID 74 (D): CA 54.300 54.300 56.821 -2.521 RESID 74 (D): CB 38.200 38.200 40.926 -2.726 RESID 74 (D): H 7.490 7.490 7.726 -0.236 RESID 75 (L): N 116.300 116.300 117.518 -1.218 RESID 75 (L): HA 4.300 4.300 4.235 0.065 RESID 75 (L): C 174.500 174.500 177.111 -2.611 RESID 75 (L): CA 51.300 51.300 55.335 -4.035 RESID 75 (L): CB 39.600 39.600 41.667 -2.067 RESID 75 (L): H 6.980 6.980 7.163 -0.183 RESID 76 (A): N 123.900 123.900 120.609 3.291 RESID 76 (A): HA 4.100 4.100 4.227 -0.127 RESID 76 (A): C 174.500 174.500 176.483 -1.983 RESID 76 (A): CA 49.500 49.500 51.532 -2.032 RESID 76 (A): CB 15.400 15.400 19.189 -3.789 RESID 76 (A): H 7.690 7.690 7.627 0.063 RESID 77 (Y): N 122.100 122.100 122.641 -0.541 RESID 77 (Y): HA 4.430 4.430 4.294 0.136 RESID 77 (Y): C 174.400 174.400 176.744 -2.344 RESID 77 (Y): CA 54.900 54.900 59.700 -4.800 RESID 77 (Y): CB 35.700 35.700 39.793 -4.093 RESID 77 (Y): H 8.040 8.040 8.687 -0.647 RESID 78 (G): N 114.000 114.000 111.931 2.069 RESID 78 (G): C 171.700 171.700 173.504 -1.804 RESID 78 (G): CA 43.800 43.800 44.960 -1.160 RESID 78 (G): H 8.460 8.460 7.755 0.705 RESID 79 (L): N 119.000 119.000 118.718 0.282 RESID 79 (L): HA 3.790 3.790 4.235 -0.445 RESID 79 (L): C 173.900 173.900 176.279 -2.379 RESID 79 (L): CA 54.000 54.000 55.207 -1.207 RESID 79 (L): CB 39.900 39.900 42.859 -2.959 RESID 79 (L): H 7.110 7.110 7.787 -0.677 RESID 80 (T): N 118.200 118.200 115.993 2.207 RESID 80 (T): HA 4.860 4.860 4.488 0.372 RESID 80 (T): C 173.300 173.300 174.832 -1.532 RESID 80 (T): CA 57.600 57.600 60.838 -3.238 RESID 80 (T): CB 71.000 71.000 70.375 0.625 RESID 80 (T): H 9.220 9.220 8.002 1.218 RESID 81 (E): N 118.000 118.000 121.148 -3.148 RESID 81 (E): HA 4.110 4.110 4.096 0.014 RESID 81 (E): C 173.900 173.900 176.211 -2.311 RESID 81 (E): CA 55.400 55.400 59.257 -3.857 RESID 81 (E): CB 26.700 26.700 29.340 -2.640 RESID 81 (E): H 9.040 9.040 8.950 0.090 RESID 82 (T): N 106.500 106.500 106.134 0.366 RESID 82 (T): HA 3.950 3.950 4.414 -0.464 RESID 82 (T): C 171.700 171.700 173.823 -2.123 RESID 82 (T): CA 56.800 56.800 59.826 -3.026 RESID 82 (T): CB 63.800 63.800 68.405 -4.605 RESID 82 (T): H 7.670 7.670 7.649 0.021 RESID 83 (S): N 121.400 121.400 119.404 1.996 RESID 83 (S): HA 5.080 5.080 4.243 0.837 RESID 83 (S): C 170.900 170.900 173.333 -2.433 RESID 83 (S): CA 59.000 59.000 59.143 -0.143 RESID 83 (S): CB 61.700 61.700 63.475 -1.775 RESID 83 (S): H 6.940 6.940 7.702 -0.762 RESID 84 (R): N 119.000 119.000 125.677 -6.677 RESID 84 (R): HA 4.870 4.870 4.619 0.251 RESID 84 (R): C 172.400 172.400 174.868 -2.468 RESID 84 (R): CA 49.300 49.300 54.623 -5.323 RESID 84 (R): CB 32.400 32.400 32.477 -0.076 RESID 84 (R): H 9.300 9.300 8.049 1.251 RESID 85 (L): N 120.600 120.600 125.477 -4.877 RESID 85 (L): HA 3.780 3.780 4.531 -0.751 RESID 85 (L): CA 53.700 53.700 53.350 0.350 RESID 85 (L): CB 40.000 40.000 44.882 -4.882 RESID 85 (L): H 9.430 9.430 8.536 0.894 RESID 88 (Q): HA 4.430 4.430 4.499 -0.069 RESID 88 (Q): C 172.500 172.500 174.451 -1.951 RESID 88 (Q): CA 51.000 51.000 55.688 -4.688 RESID 88 (Q): CB 27.000 27.000 29.274 -2.274 RESID 89 (I): N 118.700 118.700 118.479 0.221 RESID 89 (I): HA 4.200 4.200 4.382 -0.182 RESID 89 (I): C 171.000 171.000 173.758 -2.758 RESID 89 (I): CA 57.000 57.000 60.211 -3.211 RESID 89 (I): CB 36.300 36.300 41.543 -5.243 RESID 89 (I): H 6.960 6.960 7.610 -0.650 RESID 90 (K): N 124.100 124.100 124.567 -0.467 RESID 90 (K): HA 4.450 4.450 4.874 -0.424 RESID 90 (K): C 173.500 173.500 175.327 -1.827 RESID 90 (K): CA 51.500 51.500 54.277 -2.777 RESID 90 (K): CB 31.900 31.900 34.280 -2.380 RESID 90 (K): H 8.320 8.320 8.337 -0.017 RESID 91 (M): N 118.300 118.300 119.835 -1.535 RESID 91 (M): HA 4.330 4.330 4.949 -0.619 RESID 91 (M): C 174.300 174.300 175.656 -1.356 RESID 91 (M): CA 51.800 51.800 53.328 -1.528 RESID 91 (M): CB 27.200 27.200 33.368 -6.168 RESID 91 (M): H 8.620 8.620 8.421 0.199 RESID 92 (S): N 116.600 116.600 114.813 1.787 RESID 92 (S): HA 4.610 4.610 4.803 -0.193 RESID 92 (S): C 171.300 171.300 174.545 -3.245 RESID 92 (S): CA 54.000 54.000 57.143 -3.143 RESID 92 (S): CB 63.700 63.700 65.648 -1.948 RESID 92 (S): H 6.980 6.980 8.114 -1.134 RESID 93 (K): N 121.700 121.700 118.332 3.368 RESID 93 (K): HA 3.970 3.970 4.055 -0.085 RESID 93 (K): C 175.200 175.200 177.588 -2.388 RESID 93 (K): CA 56.700 56.700 58.910 -2.209 RESID 93 (K): CB 29.100 29.100 31.922 -2.822 RESID 93 (K): H 9.270 9.270 8.799 0.471 RESID 94 (D): N 116.600 116.600 120.197 -3.597 RESID 94 (D): HA 4.360 4.360 4.550 -0.190 RESID 94 (D): C 174.300 174.300 177.519 -3.219 RESID 94 (D): CA 53.700 53.700 56.380 -2.680 RESID 94 (D): CB 37.900 37.900 41.335 -3.435 RESID 94 (D): H 8.040 8.040 7.655 0.385 RESID 95 (I): N 108.900 108.900 113.362 -4.462 RESID 95 (I): HA 4.660 4.660 4.453 0.207 RESID 95 (I): C 170.600 170.600 175.209 -4.609 RESID 95 (I): CA 57.300 57.300 60.677 -3.377 RESID 95 (I): CB 35.200 35.200 37.934 -2.733 RESID 95 (I): H 7.280 7.280 7.623 -0.343 RESID 96 (D): N 119.700 119.700 122.326 -2.626 RESID 96 (D): HA 4.180 4.180 4.476 -0.296 RESID 96 (D): C 174.900 174.900 176.718 -1.818 RESID 96 (D): CA 53.700 53.700 54.807 -1.107 RESID 96 (D): CB 39.000 39.000 38.927 0.073 RESID 96 (D): H 6.960 6.960 8.047 -1.087 RESID 97 (G): N 118.500 118.500 110.677 7.823 RESID 97 (G): C 170.500 170.500 174.152 -3.652 RESID 97 (G): CA 42.300 42.300 44.349 -2.050 RESID 97 (G): H 9.260 9.260 8.345 0.915 RESID 98 (I): N 121.300 121.300 121.637 -0.337 RESID 98 (I): HA 4.600 4.600 2.067 2.533 RESID 98 (I): CA 58.600 58.600 61.908 -3.308 RESID 98 (I): CB 34.700 34.700 38.528 -3.828 RESID 98 (I): H 7.660 7.660 8.066 -0.406 RESID 99 (R): HA 5.350 5.350 5.200 0.150 RESID 99 (R): C 172.200 172.200 175.629 -3.429 RESID 99 (R): CA 50.100 50.100 54.421 -4.321 RESID 99 (R): CB 30.500 30.500 32.650 -2.150 RESID 100 (V): N 115.100 115.100 116.096 -0.996 RESID 100 (V): HA 4.820 4.820 5.135 -0.315 RESID 100 (V): C 169.600 169.600 173.468 -3.868 RESID 100 (V): CA 55.200 55.200 59.198 -3.998 RESID 100 (V): CB 32.100 32.100 36.277 -4.177 RESID 100 (V): H 8.440 8.440 8.896 -0.456 RESID 101 (A): N 123.500 123.500 122.230 1.270 RESID 101 (A): HA 5.310 5.310 4.810 0.500 RESID 101 (A): C 174.400 174.400 175.855 -1.455 RESID 101 (A): CA 47.000 47.000 50.224 -3.224 RESID 101 (A): CB 18.800 18.800 21.844 -3.044 RESID 101 (A): H 9.070 9.070 8.873 0.197 RESID 102 (L): N 120.600 120.600 123.029 -2.429 RESID 102 (L): HA 4.570 4.570 5.132 -0.562 RESID 102 (L): C 171.900 171.900 175.286 -3.386 RESID 102 (L): CA 53.000 53.000 54.784 -1.784 RESID 102 (L): CB 37.900 37.900 42.438 -4.538 RESID 102 (L): H 8.230 8.230 8.750 -0.520 RESID 103 (P): HA 4.290 4.290 4.534 -0.244 RESID 103 (P): C 173.400 173.400 175.655 -2.255 RESID 103 (P): CA 59.600 59.600 62.119 -2.519 RESID 103 (P): CB 29.200 29.200 32.658 -3.458 RESID 104 (Q): N 122.000 122.000 118.632 3.368 RESID 105 (M): C 172.800 172.800 175.823 -3.023 RESID 105 (M): CA 52.200 52.200 55.852 -3.652 RESID 105 (M): CB 31.300 31.300 32.587 -1.287 RESID 106 (T): N 114.500 114.500 115.979 -1.479 RESID 106 (T): HA 4.370 4.370 4.000 0.370 RESID 106 (T): C 170.700 170.700 174.063 -3.363 RESID 106 (T): CA 58.500 58.500 63.066 -4.566 RESID 106 (T): CB 67.900 67.900 67.344 0.556 RESID 106 (T): H 8.220 8.220 8.843 -0.623 RESID 107 (R): N 122.800 122.800 121.558 1.242 RESID 107 (R): HA 4.240 4.240 4.299 -0.059 RESID 107 (R): C 172.400 172.400 175.398 -2.998 RESID 107 (R): CA 53.000 53.000 55.813 -2.813 RESID 107 (R): CB 27.100 27.100 31.115 -4.015 RESID 107 (R): H 8.220 8.220 8.339 -0.119 RESID 108 (N): N 121.900 121.900 118.324 3.576 RESID 108 (N): HA 4.420 4.420 4.628 -0.208 RESID 108 (N): C 174.200 174.200 173.767 0.433 RESID 108 (N): CA 51.800 51.800 52.084 -0.284 RESID 108 (N): CB 36.400 36.400 40.410 -4.010 RESID 108 (N): H 8.320 8.320 8.263 0.057 RESID 109 (V): N 121.200 121.200 120.849 0.351 RESID 109 (V): C 173.000 173.000 176.046 -3.046 RESID 109 (V): CA 60.400 60.400 62.318 -1.918 RESID 109 (V): CB 30.400 30.400 32.550 -2.150 RESID 109 (V): H 8.450 8.450 8.282 0.168 RESID 110 (N): N 121.200 121.200 123.229 -2.029 RESID 110 (N): C 172.100 172.100 174.842 -2.742 RESID 110 (N): CA 50.400 50.400 52.992 -2.591 RESID 110 (N): CB 36.200 36.200 39.401 -3.201 RESID 111 (N): N 119.500 119.500 118.629 0.871 RESID 111 (N): C 172.200 172.200 175.842 -3.642 RESID 111 (N): CA 50.700 50.700 53.802 -3.102 RESID 111 (N): CB 36.200 36.200 40.051 -3.851 RESID 112 (N): N 118.800 118.800 119.370 -0.570 RESID 112 (N): HA 4.580 4.580 4.628 -0.048 RESID 112 (N): C 172.000 172.000 174.420 -2.420 RESID 112 (N): CA 50.600 50.600 54.391 -3.791 RESID 112 (N): CB 36.300 36.300 38.860 -2.560 RESID 113 (D): N 120.000 120.000 118.390 1.610 RESID 113 (D): HA 4.440 4.440 4.309 0.131 RESID 113 (D): C 173.000 173.000 174.475 -1.475 RESID 113 (D): CA 51.600 51.600 53.399 -1.799 RESID 113 (D): CB 38.100 38.100 42.746 -4.646 RESID 113 (D): H 8.060 8.060 7.889 0.171 RESID 114 (F): N 120.000 120.000 116.197 3.803 RESID 114 (F): HA 4.610 4.610 4.880 -0.270 RESID 114 (F): C 172.300 172.300 174.817 -2.517 RESID 114 (F): CA 54.900 54.900 55.967 -1.067 RESID 114 (F): CB 36.500 36.500 39.804 -3.304 RESID 114 (F): H 8.000 8.000 7.460 0.540 N HA C CA CB H RESID 3 (E): 4.707 0.514 -3.357 -2.952 -1.000 -0.021 RESID 4 (L): 3.347 0.090 -3.433 -3.731 -1.884 0.884 RESID 5 (K): 0.311 0.160 -2.108 -2.219 -3.511 0.282 RESID 6 (I): -5.196 -0.544 -4.149 -3.321 -2.665 -0.696 RESID 7 (T): -3.473 0.207 -3.815 -3.336 -0.479 -0.187 RESID 8 (F): -1.222 -0.177 -3.052 -1.595 -0.747 -0.112 RESID 9 (I): -0.151 -0.064 -2.634 -3.038 -3.378 0.521 RESID 10 (L): -0.106 -0.052 -1.835 -2.233 -4.704 -0.048 RESID 11 (K): -1.966 -0.052 -3.527 -2.023 -3.361 -0.263 RESID 12 (D): -1.644 0.037 -2.615 -3.924 -3.733 -0.384 RESID 13 (G): 1.705 ----- -2.660 -2.640 ----- 0.386 RESID 14 (S): 1.935 -0.043 -4.542 -2.194 -2.643 0.222 RESID 15 (Q): -5.147 0.413 -2.581 -3.454 -2.189 -0.209 RESID 16 (K): -2.301 -0.248 -3.091 -3.250 -1.486 0.070 RESID 17 (T): 1.110 0.209 -3.029 -2.220 -1.923 -0.203 RESID 18 (Y): -1.813 0.105 -0.627 -1.135 -3.009 0.135 RESID 19 (E): ----- ----- -1.612 -2.516 -2.796 ----- RESID 20 (V): -0.417 0.129 -3.051 -3.526 -1.918 0.396 RESID 21 (C): -1.075 -0.168 -2.363 -2.441 -3.593 0.251 RESID 22 (E): -0.270 -0.640 -2.993 -1.951 -2.698 -0.181 RESID 23 (G): 1.559 ----- -3.491 -2.995 ----- -0.025 RESID 24 (E): -2.657 -0.021 -1.214 -2.731 -2.110 -0.833 RESID 25 (T): -0.478 0.862 -2.273 -3.369 -2.312 0.662 RESID 26 (I): -3.608 -0.268 -2.929 -0.622 -4.019 -1.109 RESID 27 (L): -2.453 -0.348 -4.703 -2.803 -1.664 -1.155 RESID 28 (D): -0.242 -0.188 -1.271 -2.889 -3.959 -0.165 RESID 29 (I): 1.464 -0.159 -2.185 -3.141 -1.421 -0.259 RESID 30 (A): -0.443 -0.311 -2.206 -2.679 -1.305 0.306 RESID 31 (Q): 1.046 -0.102 -0.046 -0.503 -3.954 0.255 RESID 32 (G): 1.510 ----- -3.236 -2.723 ----- 0.208 RESID 33 (H): -3.683 -0.245 -4.140 -2.570 -5.376 -1.040 RESID 34 (N): -1.194 -0.067 -3.135 -1.823 -2.530 -0.559 RESID 35 (L): -2.987 0.063 -1.501 -4.031 -3.015 0.251 RESID 36 (D): -5.703 -0.173 -4.252 -3.252 -3.715 0.051 RESID 37 (M): 1.946 -0.471 -4.249 -2.022 -2.390 0.083 RESID 38 (E): 2.327 0.111 -2.320 -3.288 -0.414 0.347 RESID 39 (G): 1.905 ----- -2.794 -2.403 ----- ----- RESID 40 (A): -7.161 ----- ----- ----- ----- ----- RESID 51 (H): ----- ----- -3.662 -1.564 -1.202 ----- RESID 52 (V): -1.429 -0.519 -4.034 -3.230 -1.756 1.432 RESID 53 (I): -1.196 -0.785 0.899 0.334 -5.378 -0.047 RESID 54 (V): 3.943 -0.708 -2.301 1.429 -5.439 -0.511 RESID 55 (D): 1.711 -0.072 -1.478 -2.926 -1.408 0.065 RESID 56 (P): ----- -0.232 -2.171 -1.480 -2.341 ----- RESID 57 (D): -0.084 -0.083 -2.874 -3.041 -4.606 0.608 RESID 58 (Y): -1.088 -0.104 -4.744 -3.117 -0.552 0.450 RESID 59 (Y): -1.338 -0.431 ----- 0.764 -1.760 -0.505 RESID 60 (D): -3.938 -0.017 -3.422 -2.789 -3.078 -0.247 RESID 61 (A): -0.567 -0.325 -1.670 -2.595 -3.841 -0.275 RESID 62 (L): -1.939 -0.419 -2.409 -1.763 -5.552 -0.692 RESID 63 (P): ----- -0.103 -2.205 -2.483 -3.872 ----- RESID 64 (E): 5.321 -0.323 -2.325 -1.367 -4.597 0.319 RESID 65 (P): ----- -0.312 -1.904 -1.865 -4.200 ----- RESID 66 (E): 3.460 0.272 -3.221 -4.646 -3.031 0.517 RESID 67 (D): -0.975 -0.336 -2.525 -2.449 -3.388 -0.080 RESID 68 (D): 0.376 -0.255 -1.944 -2.183 -4.490 -0.376 RESID 69 (E): 4.316 -0.086 -2.746 -2.393 -4.476 -0.256 RESID 70 (N): 1.734 -0.213 -1.354 -1.251 -3.414 -0.691 RESID 71 (D): -0.805 -0.219 -1.617 -1.948 -3.734 0.224 RESID 72 (M): 0.027 0.115 -0.795 -4.018 0.782 -0.381 RESID 73 (L): 2.497 -0.319 -3.925 -2.493 -3.198 0.984 RESID 74 (D): -1.718 -0.048 -2.597 -2.521 -2.726 -0.236 RESID 75 (L): -1.218 0.065 -2.611 -4.035 -2.067 -0.183 RESID 76 (A): 3.291 -0.127 -1.983 -2.032 -3.789 0.063 RESID 77 (Y): -0.541 0.136 -2.344 -4.800 -4.093 -0.647 RESID 78 (G): 2.069 ----- -1.804 -1.160 ----- 0.705 RESID 79 (L): 0.282 -0.445 -2.379 -1.207 -2.959 -0.677 RESID 80 (T): 2.207 0.372 -1.532 -3.238 0.625 1.218 RESID 81 (E): -3.148 0.014 -2.311 -3.857 -2.640 0.090 RESID 82 (T): 0.366 -0.464 -2.123 -3.026 -4.605 0.021 RESID 83 (S): 1.996 0.837 -2.433 -0.143 -1.775 -0.762 RESID 84 (R): -6.677 0.251 -2.468 -5.323 -0.076 1.251 RESID 85 (L): -4.877 -0.751 ----- 0.350 -4.882 0.894 RESID 88 (Q): ----- -0.069 -1.951 -4.688 -2.274 ----- RESID 89 (I): 0.221 -0.182 -2.758 -3.211 -5.243 -0.650 RESID 90 (K): -0.467 -0.424 -1.827 -2.777 -2.380 -0.017 RESID 91 (M): -1.535 -0.619 -1.356 -1.528 -6.168 0.199 RESID 92 (S): 1.787 -0.193 -3.245 -3.143 -1.948 -1.134 RESID 93 (K): 3.368 -0.085 -2.388 -2.209 -2.822 0.471 RESID 94 (D): -3.597 -0.190 -3.219 -2.680 -3.435 0.385 RESID 95 (I): -4.462 0.207 -4.609 -3.377 -2.733 -0.343 RESID 96 (D): -2.626 -0.296 -1.818 -1.107 0.073 -1.087 RESID 97 (G): 7.823 ----- -3.652 -2.050 ----- 0.915 RESID 98 (I): -0.337 2.533 ----- -3.308 -3.828 -0.406 RESID 99 (R): ----- 0.150 -3.429 -4.321 -2.150 ----- RESID 100 (V): -0.996 -0.315 -3.868 -3.998 -4.177 -0.456 RESID 101 (A): 1.270 0.500 -1.455 -3.224 -3.044 0.197 RESID 102 (L): -2.429 -0.562 -3.386 -1.784 -4.538 -0.520 RESID 103 (P): ----- -0.244 -2.255 -2.519 -3.458 ----- RESID 104 (Q): 3.368 ----- ----- ----- ----- ----- RESID 105 (M): ----- ----- -3.023 -3.652 -1.287 ----- RESID 106 (T): -1.479 0.370 -3.363 -4.566 0.556 -0.623 RESID 107 (R): 1.242 -0.059 -2.998 -2.813 -4.015 -0.119 RESID 108 (N): 3.576 -0.208 0.433 -0.284 -4.010 0.057 RESID 109 (V): 0.351 ----- -3.046 -1.918 -2.150 0.168 RESID 110 (N): -2.029 ----- -2.742 -2.591 -3.201 ----- RESID 111 (N): 0.871 ----- -3.642 -3.102 -3.851 ----- RESID 112 (N): -0.570 -0.048 -2.420 -3.791 -2.560 ----- RESID 113 (D): 1.610 0.131 -1.475 -1.799 -4.646 0.171 RESID 114 (F): 3.803 -0.270 -2.517 -1.067 -3.304 0.540 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 91 Average Difference: 0.216 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 95 Average Difference: 0.059 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 2.790 ppm Count: 96 Average Difference: 2.590 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 2.803 ppm Count: 99 Average Difference: 2.532 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 3.237 ppm Count: 93 Average Difference: 2.890 +/- 1.466 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 85 Average Difference: 0.025 +/- 0.551 ppm