For BMRB entry 18263: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.637 -0.057 RESID 2 (T): C 174.500 174.500 175.171 -0.671 RESID 2 (T): CA 61.700 61.700 62.746 -1.046 RESID 2 (T): CB 70.400 70.400 69.011 1.389 RESID 3 (S): N 120.600 120.600 125.771 -5.171 RESID 3 (S): HA 4.770 4.770 4.627 0.143 RESID 3 (S): C 175.100 175.100 175.353 -0.253 RESID 3 (S): CA 58.300 58.300 58.605 -0.305 RESID 3 (S): CB 65.000 65.000 62.614 2.386 RESID 3 (S): H 9.110 9.110 8.777 0.333 RESID 4 (T): N 120.500 120.500 121.522 -1.022 RESID 4 (T): HA 4.230 4.230 4.355 -0.125 RESID 4 (T): C 176.200 176.200 175.715 0.485 RESID 4 (T): CA 67.700 67.700 65.719 1.981 RESID 4 (T): CB 67.500 67.500 68.841 -1.341 RESID 4 (T): H 8.900 8.900 8.311 0.589 RESID 5 (F): N 121.100 121.100 122.163 -1.063 RESID 5 (F): HA 3.800 3.800 4.176 -0.376 RESID 5 (F): CA 62.700 62.700 60.872 1.828 RESID 5 (F): CB 38.700 38.700 38.489 0.211 RESID 5 (F): H 9.110 9.110 8.581 0.529 RESID 6 (D): N 119.800 119.800 118.621 1.179 RESID 6 (D): HA 3.840 3.840 3.752 0.088 RESID 6 (D): C 179.200 179.200 178.252 0.948 RESID 6 (D): CA 57.900 57.900 57.806 0.094 RESID 6 (D): CB 40.900 40.900 40.668 0.232 RESID 6 (D): H 8.110 8.110 8.605 -0.495 RESID 7 (R): N 119.100 119.100 118.407 0.693 RESID 7 (R): HA 4.070 4.070 3.974 0.096 RESID 7 (R): C 179.400 179.400 178.991 0.409 RESID 7 (R): CA 59.300 59.300 59.231 0.069 RESID 7 (R): CB 31.100 31.100 30.332 0.768 RESID 7 (R): H 8.020 8.020 7.553 0.467 RESID 8 (V): N 120.600 120.600 119.965 0.635 RESID 8 (V): HA 3.510 3.510 3.767 -0.257 RESID 8 (V): C 176.800 176.800 177.530 -0.730 RESID 8 (V): CA 67.000 67.000 66.381 0.619 RESID 8 (V): CB 31.600 31.600 31.480 0.120 RESID 8 (V): H 8.540 8.540 7.651 0.889 RESID 9 (A): N 122.800 122.800 122.150 0.650 RESID 9 (A): HA 3.670 3.670 3.890 -0.220 RESID 9 (A): C 179.000 179.000 179.525 -0.525 RESID 9 (A): CA 55.800 55.800 55.465 0.334 RESID 9 (A): CB 17.200 17.200 17.789 -0.589 RESID 9 (A): H 8.930 8.930 8.407 0.523 RESID 10 (T): N 114.200 114.200 116.029 -1.829 RESID 10 (T): HA 3.800 3.800 3.997 -0.197 RESID 10 (T): C 175.500 175.500 176.410 -0.910 RESID 10 (T): CA 67.400 67.400 67.293 0.107 RESID 10 (T): CB 68.900 68.900 68.612 0.288 RESID 10 (T): H 7.790 7.790 7.631 0.159 RESID 11 (I): N 122.000 122.000 122.881 -0.881 RESID 11 (I): HA 3.880 3.880 3.927 -0.047 RESID 11 (I): C 179.700 179.700 178.500 1.200 RESID 11 (I): CA 65.500 65.500 65.290 0.210 RESID 11 (I): CB 38.600 38.600 37.816 0.784 RESID 11 (I): H 7.760 7.760 7.689 0.071 RESID 12 (I): N 123.000 123.000 119.255 3.745 RESID 12 (I): HA 3.410 3.410 3.639 -0.229 RESID 12 (I): C 176.800 176.800 177.739 -0.939 RESID 12 (I): CA 67.000 67.000 65.282 1.718 RESID 12 (I): CB 37.900 37.900 37.537 0.363 RESID 12 (I): H 8.760 8.760 8.139 0.621 RESID 13 (A): N 122.500 122.500 122.873 -0.373 RESID 13 (A): HA 4.270 4.270 4.124 0.146 RESID 13 (A): C 180.700 180.700 180.195 0.505 RESID 13 (A): CA 55.900 55.900 55.082 0.818 RESID 13 (A): CB 18.600 18.600 18.209 0.392 RESID 13 (A): H 8.430 8.430 7.999 0.431 RESID 14 (E): N 114.400 114.400 116.973 -2.573 RESID 14 (E): HA 4.190 4.190 4.110 0.080 RESID 14 (E): C 179.100 179.100 178.817 0.283 RESID 14 (E): CA 58.400 58.400 58.772 -0.372 RESID 14 (E): CB 30.000 30.000 29.644 0.356 RESID 14 (E): H 8.290 8.290 8.072 0.218 RESID 15 (T): N 115.300 115.300 115.089 0.211 RESID 15 (T): HA 4.080 4.080 4.191 -0.111 RESID 15 (T): C 176.200 176.200 175.817 0.383 RESID 15 (T): CA 66.500 66.500 65.391 1.109 RESID 15 (T): CB 69.400 69.400 69.398 0.002 RESID 15 (T): H 8.400 8.400 7.807 0.593 RESID 16 (C): N 116.000 116.000 118.714 -2.714 RESID 16 (C): HA 4.570 4.570 4.614 -0.044 RESID 16 (C): C 173.700 173.700 173.611 0.089 RESID 16 (C): CA 59.200 59.200 58.994 0.206 RESID 16 (C): CB 29.600 29.600 28.172 1.428 RESID 16 (C): H 8.150 8.150 8.070 0.080 RESID 17 (D): N 119.800 119.800 119.274 0.526 RESID 17 (D): HA 4.410 4.410 4.360 0.050 RESID 17 (D): C 174.700 174.700 175.014 -0.314 RESID 17 (D): CA 55.200 55.200 55.629 -0.429 RESID 17 (D): CB 38.900 38.900 38.430 0.470 RESID 17 (D): H 7.730 7.730 8.394 -0.664 RESID 18 (I): N 119.100 119.100 113.436 5.664 RESID 18 (I): HA 4.590 4.590 4.748 -0.158 RESID 18 (I): C 174.200 174.200 173.479 0.721 RESID 18 (I): CA 57.800 57.800 57.873 -0.073 RESID 18 (I): CB 42.000 42.000 40.889 1.111 RESID 18 (I): H 7.420 7.420 7.759 -0.339 RESID 19 (P): HA 4.370 4.370 4.485 -0.115 RESID 19 (P): C 179.400 179.400 177.656 1.744 RESID 19 (P): CA 63.100 63.100 62.763 0.337 RESID 19 (P): CB 32.100 32.100 32.182 -0.082 RESID 20 (R): N 129.000 129.000 126.998 2.002 RESID 20 (R): HA 3.860 3.860 3.911 -0.051 RESID 20 (R): C 178.500 178.500 177.951 0.549 RESID 20 (R): CA 58.800 58.800 59.232 -0.432 RESID 20 (R): CB 29.500 29.500 29.966 -0.466 RESID 20 (R): H 9.150 9.150 8.903 0.247 RESID 21 (E): N 117.300 117.300 114.514 2.786 RESID 21 (E): HA 4.300 4.300 4.190 0.110 RESID 21 (E): C 177.200 177.200 177.119 0.081 RESID 21 (E): CA 58.600 58.600 58.533 0.067 RESID 21 (E): CB 28.500 28.500 28.985 -0.485 RESID 21 (E): H 9.830 9.830 8.515 1.315 RESID 22 (T): N 110.100 110.100 110.121 -0.021 RESID 22 (T): HA 4.340 4.340 4.357 -0.017 RESID 22 (T): C 173.000 173.000 175.024 -2.024 RESID 22 (T): CA 62.300 62.300 62.810 -0.510 RESID 22 (T): CB 70.000 70.000 69.299 0.701 RESID 22 (T): H 7.780 7.780 7.629 0.151 RESID 23 (I): N 122.500 122.500 125.720 -3.220 RESID 23 (I): HA 4.000 4.000 4.197 -0.197 RESID 23 (I): C 174.700 174.700 175.417 -0.717 RESID 23 (I): CA 62.600 62.600 60.956 1.643 RESID 23 (I): CB 38.500 38.500 37.230 1.270 RESID 23 (I): H 7.590 7.590 7.415 0.175 RESID 24 (T): N 118.700 118.700 120.391 -1.691 RESID 24 (T): HA 5.290 5.290 4.980 0.310 RESID 24 (T): C 174.300 174.300 174.528 -0.228 RESID 24 (T): CA 59.000 59.000 59.273 -0.273 RESID 24 (T): CB 69.800 69.800 68.904 0.896 RESID 24 (T): H 8.620 8.620 8.345 0.275 RESID 25 (P): HA 3.770 3.770 3.679 0.091 RESID 25 (P): C 176.200 176.200 177.222 -1.022 RESID 25 (P): CA 64.900 64.900 64.849 0.051 RESID 25 (P): CB 31.800 31.800 31.380 0.420 RESID 26 (E): N 110.800 110.800 114.306 -3.506 RESID 26 (E): HA 4.170 4.170 4.398 -0.228 RESID 26 (E): C 176.900 176.900 175.766 1.134 RESID 26 (E): CA 56.300 56.300 55.393 0.907 RESID 26 (E): CB 29.500 29.500 29.423 0.077 RESID 26 (E): H 7.380 7.380 8.380 -1.000 RESID 27 (S): N 118.100 118.100 116.973 1.127 RESID 27 (S): HA 4.300 4.300 4.533 -0.233 RESID 27 (S): C 172.100 172.100 173.446 -1.346 RESID 27 (S): CA 61.000 61.000 59.018 1.982 RESID 27 (S): CB 64.200 64.200 64.003 0.197 RESID 27 (S): H 8.050 8.050 7.514 0.536 RESID 28 (H): N 128.100 128.100 126.419 1.681 RESID 28 (H): HA 4.740 4.740 4.817 -0.077 RESID 28 (H): C 178.200 178.200 175.879 2.321 RESID 28 (H): CA 56.300 56.300 56.316 -0.016 RESID 28 (H): CB 32.600 32.600 31.208 1.392 RESID 28 (H): H 10.680 10.680 9.058 1.622 RESID 29 (A): N 130.100 130.100 131.887 -1.787 RESID 29 (A): HA 3.950 3.950 4.098 -0.148 RESID 29 (A): C 175.700 175.700 178.470 -2.770 RESID 29 (A): CA 55.900 55.900 55.924 -0.024 RESID 29 (A): CB 18.800 18.800 19.102 -0.302 RESID 29 (A): H 9.290 9.290 8.847 0.443 RESID 30 (I): N 113.300 113.300 116.500 -3.200 RESID 30 (I): HA 4.210 4.210 4.417 -0.207 RESID 30 (I): CA 62.900 62.900 63.937 -1.037 RESID 30 (I): CB 39.100 39.100 38.736 0.364 RESID 30 (I): H 8.550 8.550 7.972 0.578 RESID 31 (D): N 120.600 120.600 119.316 1.284 RESID 31 (D): HA 4.180 4.180 4.303 -0.123 RESID 31 (D): C 177.200 177.200 177.665 -0.465 RESID 31 (D): CA 57.500 57.500 57.254 0.246 RESID 31 (D): CB 40.000 40.000 40.870 -0.870 RESID 31 (D): H 8.480 8.480 8.107 0.373 RESID 32 (D): N 114.200 114.200 118.817 -4.617 RESID 32 (D): HA 5.060 5.060 4.649 0.411 RESID 32 (D): C 177.500 177.500 178.299 -0.799 RESID 32 (D): CA 56.000 56.000 55.871 0.129 RESID 32 (D): CB 42.200 42.200 41.930 0.270 RESID 32 (D): H 8.460 8.460 7.908 0.552 RESID 33 (L): N 113.800 113.800 118.885 -5.085 RESID 33 (L): HA 4.470 4.470 4.285 0.185 RESID 33 (L): C 177.400 177.400 178.284 -0.884 RESID 33 (L): CA 54.900 54.900 55.862 -0.962 RESID 33 (L): CB 41.200 41.200 42.647 -1.447 RESID 33 (L): H 7.220 7.220 8.164 -0.944 RESID 34 (G): N 107.000 107.000 106.932 0.068 RESID 34 (G): C 174.500 174.500 174.485 0.015 RESID 34 (G): CA 46.900 46.900 45.537 1.363 RESID 34 (G): H 7.320 7.320 7.767 -0.447 RESID 35 (I): N 121.100 121.100 121.130 -0.030 RESID 35 (I): HA 4.070 4.070 4.217 -0.147 RESID 35 (I): C 175.300 175.300 175.071 0.229 RESID 35 (I): CA 62.000 62.000 60.466 1.534 RESID 35 (I): CB 37.600 37.600 38.726 -1.126 RESID 35 (I): H 7.880 7.880 8.073 -0.193 RESID 36 (D): N 127.300 127.300 128.209 -0.909 RESID 36 (D): HA 4.810 4.810 4.618 0.192 RESID 36 (D): C 177.100 177.100 177.052 0.048 RESID 36 (D): CA 52.600 52.600 54.386 -1.786 RESID 36 (D): CB 42.600 42.600 42.866 -0.266 RESID 36 (D): H 8.790 8.790 8.467 0.323 RESID 37 (S): N 114.200 114.200 119.214 -5.014 RESID 37 (S): HA 4.070 4.070 4.526 -0.456 RESID 37 (S): C 176.900 176.900 176.154 0.746 RESID 37 (S): CA 62.100 62.100 61.295 0.805 RESID 37 (S): CB 62.800 62.800 63.150 -0.350 RESID 37 (S): H 8.370 8.370 8.824 -0.454 RESID 38 (L): N 122.800 122.800 118.741 4.059 RESID 38 (L): HA 4.230 4.230 4.298 -0.068 RESID 38 (L): C 180.100 180.100 178.080 2.020 RESID 38 (L): CA 57.800 57.800 58.139 -0.339 RESID 38 (L): CB 41.000 41.000 41.360 -0.360 RESID 38 (L): H 7.970 7.970 8.122 -0.152 RESID 39 (D): N 121.500 121.500 120.867 0.633 RESID 39 (D): HA 4.450 4.450 4.582 -0.132 RESID 39 (D): C 179.000 179.000 178.695 0.305 RESID 39 (D): CA 57.000 57.000 57.596 -0.596 RESID 39 (D): CB 41.200 41.200 40.661 0.539 RESID 39 (D): H 8.350 8.350 7.675 0.675 RESID 40 (F): N 118.800 118.800 121.281 -2.481 RESID 40 (F): HA 4.070 4.070 4.281 -0.211 RESID 40 (F): C 177.500 177.500 177.138 0.362 RESID 40 (F): CA 61.800 61.800 61.252 0.548 RESID 40 (F): CB 38.400 38.400 39.359 -0.959 RESID 40 (F): H 8.600 8.600 7.819 0.781 RESID 41 (L): N 118.900 118.900 119.795 -0.895 RESID 41 (L): HA 3.980 3.980 3.797 0.183 RESID 41 (L): C 179.300 179.300 178.819 0.481 RESID 41 (L): CA 58.400 58.400 58.236 0.164 RESID 41 (L): CB 41.000 41.000 41.222 -0.223 RESID 41 (L): H 7.610 7.610 7.823 -0.213 RESID 42 (D): N 119.600 119.600 119.987 -0.387 RESID 42 (D): HA 4.590 4.590 4.444 0.146 RESID 42 (D): C 179.800 179.800 179.072 0.728 RESID 42 (D): CA 57.600 57.600 57.720 -0.120 RESID 42 (D): CB 40.300 40.300 40.794 -0.494 RESID 42 (D): H 7.350 7.350 7.512 -0.162 RESID 43 (I): N 122.500 122.500 120.579 1.921 RESID 43 (I): HA 3.520 3.520 3.675 -0.155 RESID 43 (I): C 177.100 177.100 178.023 -0.923 RESID 43 (I): CA 65.200 65.200 65.169 0.031 RESID 43 (I): CB 37.900 37.900 37.708 0.192 RESID 43 (I): H 8.080 8.080 8.222 -0.142 RESID 44 (A): N 122.500 122.500 122.193 0.307 RESID 44 (A): HA 3.860 3.860 3.951 -0.091 RESID 44 (A): C 178.500 178.500 179.556 -1.056 RESID 44 (A): CA 55.700 55.700 54.802 0.898 RESID 44 (A): CB 18.300 18.300 17.976 0.324 RESID 44 (A): H 8.840 8.840 7.763 1.077 RESID 45 (F): N 117.300 117.300 119.703 -2.403 RESID 45 (F): HA 4.500 4.500 4.113 0.387 RESID 45 (F): C 178.300 178.300 176.827 1.473 RESID 45 (F): CA 60.600 60.600 60.070 0.530 RESID 45 (F): CB 38.700 38.700 39.148 -0.448 RESID 45 (F): H 8.100 8.100 8.092 0.008 RESID 46 (A): N 121.500 121.500 123.115 -1.615 RESID 46 (A): HA 4.170 4.170 3.942 0.228 RESID 46 (A): C 181.400 181.400 179.496 1.904 RESID 46 (A): CA 55.000 55.000 54.920 0.080 RESID 46 (A): CB 19.200 19.200 18.089 1.111 RESID 46 (A): H 7.770 7.770 7.917 -0.147 RESID 47 (I): N 122.800 122.800 119.086 3.714 RESID 47 (I): HA 3.780 3.780 3.757 0.023 RESID 47 (I): C 177.000 177.000 177.408 -0.408 RESID 47 (I): CA 66.000 66.000 65.638 0.362 RESID 47 (I): CB 38.000 38.000 37.602 0.398 RESID 47 (I): H 8.970 8.970 8.041 0.929 RESID 48 (D): N 123.700 123.700 120.785 2.915 RESID 48 (D): HA 4.370 4.370 4.440 -0.070 RESID 48 (D): C 180.200 180.200 178.531 1.669 RESID 48 (D): CA 57.700 57.700 57.465 0.235 RESID 48 (D): CB 40.300 40.300 40.808 -0.508 RESID 48 (D): H 8.960 8.960 7.980 0.980 RESID 49 (K): N 117.500 117.500 118.378 -0.878 RESID 49 (K): HA 4.020 4.020 3.974 0.046 RESID 49 (K): C 178.800 178.800 178.419 0.381 RESID 49 (K): CA 58.600 58.600 58.316 0.284 RESID 49 (K): CB 32.600 32.600 32.328 0.272 RESID 49 (K): H 7.600 7.600 7.330 0.270 RESID 50 (A): N 120.900 120.900 121.179 -0.279 RESID 50 (A): HA 4.030 4.030 3.984 0.046 RESID 50 (A): C 179.400 179.400 179.844 -0.444 RESID 50 (A): CA 54.600 54.600 54.479 0.121 RESID 50 (A): CB 19.100 19.100 18.608 0.492 RESID 50 (A): H 8.150 8.150 7.694 0.456 RESID 51 (F): N 111.500 111.500 115.057 -3.557 RESID 51 (F): HA 4.540 4.540 4.364 0.176 RESID 51 (F): C 176.200 176.200 175.729 0.471 RESID 51 (F): CA 58.400 58.400 58.575 -0.175 RESID 51 (F): CB 40.500 40.500 39.311 1.189 RESID 51 (F): H 8.630 8.630 8.165 0.465 RESID 52 (G): N 111.900 111.900 107.206 4.694 RESID 52 (G): C 174.900 174.900 174.226 0.674 RESID 52 (G): CA 47.500 47.500 45.487 2.013 RESID 52 (G): H 8.160 8.160 7.734 0.426 RESID 53 (I): N 110.700 110.700 112.883 -2.183 RESID 53 (I): HA 4.670 4.670 4.567 0.103 RESID 53 (I): C 173.500 173.500 174.194 -0.694 RESID 53 (I): CA 58.600 58.600 58.823 -0.223 RESID 53 (I): CB 42.900 42.900 40.347 2.553 RESID 53 (I): H 7.460 7.460 7.328 0.132 RESID 54 (K): N 119.700 119.700 122.930 -3.230 RESID 54 (K): HA 4.610 4.610 4.845 -0.234 RESID 54 (K): C 175.900 175.900 175.744 0.156 RESID 54 (K): CA 53.300 53.300 53.990 -0.690 RESID 54 (K): CB 33.000 33.000 31.814 1.187 RESID 54 (K): H 7.970 7.970 8.386 -0.416 RESID 55 (L): N 130.500 130.500 125.906 4.594 RESID 55 (L): HA 3.850 3.850 4.260 -0.410 RESID 55 (L): C 177.200 177.200 176.085 1.115 RESID 55 (L): CA 53.300 53.300 52.627 0.673 RESID 55 (L): CB 42.000 42.000 41.543 0.457 RESID 55 (L): H 10.560 10.560 8.185 2.375 RESID 56 (P): HA 4.600 4.600 4.263 0.337 RESID 56 (P): C 174.600 174.600 175.672 -1.072 RESID 56 (P): CA 61.500 61.500 61.860 -0.360 RESID 56 (P): CB 27.400 27.400 29.656 -2.256 RESID 57 (L): N 121.500 121.500 121.750 -0.250 RESID 57 (L): HA 3.410 3.410 3.725 -0.315 RESID 57 (L): C 179.100 179.100 177.601 1.499 RESID 57 (L): CA 58.200 58.200 57.627 0.574 RESID 57 (L): CB 42.100 42.100 41.732 0.368 RESID 57 (L): H 7.470 7.470 7.543 -0.073 RESID 58 (E): N 119.100 119.100 117.170 1.930 RESID 58 (E): HA 3.980 3.980 3.924 0.056 RESID 58 (E): C 178.500 178.500 178.448 0.052 RESID 58 (E): CA 59.900 59.900 59.239 0.661 RESID 58 (E): CB 28.700 28.700 28.681 0.019 RESID 58 (E): H 8.840 8.840 8.782 0.058 RESID 59 (K): N 121.900 121.900 119.765 2.135 RESID 59 (K): HA 4.100 4.100 4.161 -0.061 RESID 59 (K): C 178.700 178.700 178.817 -0.117 RESID 59 (K): CA 58.900 58.900 58.522 0.378 RESID 59 (K): CB 32.200 32.200 32.147 0.053 RESID 59 (K): H 7.420 7.420 7.242 0.178 RESID 60 (W): N 119.900 119.900 120.796 -0.896 RESID 60 (W): HA 4.200 4.200 4.680 -0.480 RESID 60 (W): C 178.300 178.300 179.369 -1.069 RESID 60 (W): CA 57.700 57.700 57.476 0.224 RESID 60 (W): CB 28.600 28.600 28.010 0.590 RESID 60 (W): H 8.120 8.120 7.699 0.421 RESID 61 (T): N 113.100 113.100 115.728 -2.628 RESID 61 (T): HA 3.870 3.870 4.334 -0.464 RESID 61 (T): C 176.300 176.300 176.728 -0.428 RESID 61 (T): CA 67.100 67.100 67.539 -0.439 RESID 61 (T): CB 68.900 68.900 68.392 0.508 RESID 61 (T): H 8.430 8.430 8.507 -0.077 RESID 62 (Q): N 122.300 122.300 121.176 1.124 RESID 62 (Q): HA 4.040 4.040 4.117 -0.077 RESID 62 (Q): C 177.900 177.900 178.208 -0.308 RESID 62 (Q): CA 59.000 59.000 58.740 0.260 RESID 62 (Q): CB 28.100 28.100 28.208 -0.108 RESID 62 (Q): H 7.820 7.820 7.752 0.068 RESID 63 (E): N 119.000 119.000 120.251 -1.251 RESID 63 (E): HA 4.070 4.070 4.124 -0.054 RESID 63 (E): C 180.000 180.000 179.662 0.338 RESID 63 (E): CA 60.200 60.200 59.402 0.798 RESID 63 (E): CB 30.400 30.400 29.727 0.673 RESID 63 (E): H 8.420 8.420 8.234 0.186 RESID 64 (V): N 119.600 119.600 120.800 -1.200 RESID 64 (V): HA 4.120 4.120 3.864 0.256 RESID 64 (V): C 180.600 180.600 178.522 2.078 RESID 64 (V): CA 65.400 65.400 66.383 -0.983 RESID 64 (V): CB 31.900 31.900 31.781 0.119 RESID 64 (V): H 8.160 8.160 8.085 0.075 RESID 65 (N): N 121.600 121.600 117.719 3.881 RESID 65 (N): HA 4.510 4.510 4.601 -0.091 RESID 65 (N): C 177.300 177.300 176.366 0.934 RESID 65 (N): CA 56.300 56.300 55.640 0.660 RESID 65 (N): CB 38.100 38.100 38.314 -0.214 RESID 65 (N): H 8.510 8.510 8.077 0.433 RESID 66 (D): N 117.800 117.800 118.070 -0.270 RESID 66 (D): HA 4.740 4.740 4.794 -0.054 RESID 66 (D): C 177.000 177.000 176.355 0.645 RESID 66 (D): CA 54.800 54.800 53.378 1.422 RESID 66 (D): CB 41.300 41.300 40.914 0.386 RESID 66 (D): H 8.460 8.460 7.891 0.569 RESID 67 (G): N 108.600 108.600 107.370 1.230 RESID 67 (G): C 174.800 174.800 175.879 -1.079 RESID 67 (G): CA 46.000 46.000 46.048 -0.048 RESID 67 (G): H 8.100 8.100 7.584 0.516 RESID 68 (K): N 118.800 118.800 119.018 -0.218 RESID 68 (K): HA 4.310 4.310 4.216 0.094 RESID 68 (K): C 175.100 175.100 176.862 -1.762 RESID 68 (K): CA 56.400 56.400 57.097 -0.697 RESID 68 (K): CB 33.500 33.500 33.056 0.444 RESID 68 (K): H 8.410 8.410 8.128 0.282 RESID 69 (A): N 120.400 120.400 120.487 -0.087 RESID 69 (A): HA 4.610 4.610 4.767 -0.157 RESID 69 (A): C 175.900 175.900 176.218 -0.318 RESID 69 (A): CA 50.500 50.500 50.782 -0.282 RESID 69 (A): CB 24.000 24.000 22.345 1.655 RESID 69 (A): H 7.510 7.510 7.699 -0.189 RESID 70 (T): N 109.800 109.800 111.115 -1.315 RESID 70 (T): HA 4.750 4.750 4.679 0.071 RESID 70 (T): C 175.600 175.600 176.278 -0.678 RESID 70 (T): CA 59.600 59.600 60.529 -0.929 RESID 70 (T): CB 70.700 70.700 70.839 -0.139 RESID 70 (T): H 7.960 7.960 8.262 -0.302 RESID 71 (T): N 111.400 111.400 116.737 -5.337 RESID 71 (T): HA 4.110 4.110 3.884 0.226 RESID 71 (T): C 177.500 177.500 176.361 1.139 RESID 71 (T): CA 65.100 65.100 66.947 -1.847 RESID 71 (T): CB 68.900 68.900 68.535 0.365 RESID 71 (T): H 9.000 9.000 8.436 0.564 RESID 72 (E): N 122.100 122.100 120.769 1.331 RESID 72 (E): HA 3.860 3.860 4.085 -0.225 RESID 72 (E): C 177.500 177.500 178.999 -1.499 RESID 72 (E): CA 59.900 59.900 60.202 -0.301 RESID 72 (E): CB 29.000 29.000 28.723 0.277 RESID 72 (E): H 8.820 8.820 8.843 -0.023 RESID 73 (Q): N 116.800 116.800 116.467 0.333 RESID 73 (Q): HA 3.630 3.630 3.851 -0.221 RESID 73 (Q): C 174.000 174.000 177.485 -3.485 RESID 73 (Q): CA 58.000 58.000 58.151 -0.151 RESID 73 (Q): CB 28.600 28.600 28.595 0.005 RESID 73 (Q): H 7.300 7.300 8.015 -0.715 RESID 74 (Y): N 112.700 112.700 113.782 -1.082 RESID 74 (Y): HA 4.080 4.080 4.420 -0.340 RESID 74 (Y): C 173.900 173.900 176.178 -2.278 RESID 74 (Y): CA 56.800 56.800 57.955 -1.155 RESID 74 (Y): CB 40.300 40.300 40.197 0.103 RESID 74 (Y): H 6.310 6.310 7.509 -1.199 RESID 75 (F): N 107.900 107.900 116.490 -8.590 RESID 75 (F): HA 4.660 4.660 4.387 0.273 RESID 75 (F): C 177.900 177.900 173.932 3.968 RESID 75 (F): CA 57.400 57.400 58.239 -0.839 RESID 75 (F): CB 39.700 39.700 39.295 0.405 RESID 75 (F): H 7.760 7.760 8.093 -0.333 RESID 76 (V): N 120.700 120.700 120.386 0.314 RESID 76 (V): HA 4.770 4.770 4.626 0.144 RESID 76 (V): C 180.000 180.000 176.462 3.538 RESID 76 (V): CA 62.900 62.900 61.254 1.646 RESID 76 (V): CB 31.200 31.200 33.293 -2.093 RESID 76 (V): H 7.010 7.010 7.739 -0.729 RESID 77 (L): N 131.600 131.600 128.589 3.011 RESID 77 (L): HA 4.030 4.030 4.123 -0.093 RESID 77 (L): C 179.000 179.000 179.054 -0.054 RESID 77 (L): CA 59.100 59.100 58.891 0.209 RESID 77 (L): CB 41.000 41.000 40.917 0.083 RESID 77 (L): H 8.880 8.880 8.441 0.439 RESID 78 (K): N 116.600 116.600 118.550 -1.950 RESID 78 (K): HA 4.210 4.210 3.958 0.252 RESID 78 (K): C 178.000 178.000 178.810 -0.810 RESID 78 (K): CA 59.100 59.100 59.192 -0.092 RESID 78 (K): CB 31.100 31.100 31.687 -0.587 RESID 78 (K): H 9.540 9.540 8.556 0.984 RESID 79 (N): N 121.400 121.400 119.657 1.743 RESID 79 (N): HA 4.650 4.650 4.506 0.144 RESID 79 (N): C 176.200 176.200 177.554 -1.354 RESID 79 (N): CA 54.600 54.600 55.316 -0.716 RESID 79 (N): CB 37.200 37.200 38.113 -0.913 RESID 79 (N): H 7.350 7.350 7.666 -0.316 RESID 80 (L): N 124.300 124.300 122.394 1.906 RESID 80 (L): HA 4.030 4.030 4.041 -0.011 RESID 80 (L): C 178.700 178.700 177.955 0.745 RESID 80 (L): CA 58.800 58.800 58.329 0.471 RESID 80 (L): CB 40.800 40.800 41.689 -0.889 RESID 80 (L): H 8.260 8.260 8.573 -0.313 RESID 81 (A): N 118.100 118.100 120.316 -2.216 RESID 81 (A): HA 3.870 3.870 3.852 0.018 RESID 81 (A): C 177.600 177.600 179.068 -1.468 RESID 81 (A): CA 55.200 55.200 54.982 0.218 RESID 81 (A): CB 17.300 17.300 17.996 -0.696 RESID 81 (A): H 8.580 8.580 7.944 0.636 RESID 82 (A): N 119.700 119.700 121.226 -1.526 RESID 82 (A): HA 4.210 4.210 4.035 0.175 RESID 82 (A): C 180.700 180.700 179.718 0.982 RESID 82 (A): CA 55.400 55.400 54.929 0.471 RESID 82 (A): CB 17.900 17.900 18.234 -0.334 RESID 82 (A): H 7.230 7.230 7.628 -0.398 RESID 83 (R): N 118.300 118.300 118.712 -0.412 RESID 83 (R): HA 4.340 4.340 4.338 0.002 RESID 83 (R): C 180.500 180.500 179.384 1.116 RESID 83 (R): CA 58.500 58.500 57.662 0.838 RESID 83 (R): CB 31.900 31.900 29.339 2.561 RESID 83 (R): H 8.520 8.520 8.053 0.467 RESID 84 (I): N 121.300 121.300 120.296 1.004 RESID 84 (I): HA 3.380 3.380 3.591 -0.211 RESID 84 (I): C 177.300 177.300 177.674 -0.374 RESID 84 (I): CA 66.200 66.200 65.470 0.730 RESID 84 (I): CB 37.700 37.700 37.348 0.352 RESID 84 (I): H 8.350 8.350 8.139 0.211 RESID 85 (D): N 120.200 120.200 119.664 0.536 RESID 85 (D): HA 4.410 4.410 4.114 0.296 RESID 85 (D): C 180.200 180.200 178.485 1.715 RESID 85 (D): CA 58.000 58.000 57.339 0.661 RESID 85 (D): CB 39.500 39.500 40.850 -1.350 RESID 85 (D): H 8.330 8.330 7.936 0.394 RESID 86 (E): N 121.100 121.100 120.158 0.942 RESID 86 (E): HA 4.120 4.120 4.011 0.109 RESID 86 (E): C 179.800 179.800 179.254 0.546 RESID 86 (E): CA 59.300 59.300 59.437 -0.137 RESID 86 (E): CB 29.500 29.500 29.734 -0.234 RESID 86 (E): H 8.060 8.060 8.029 0.031 RESID 87 (L): N 122.700 122.700 119.434 3.266 RESID 87 (L): HA 4.200 4.200 4.074 0.126 RESID 87 (L): C 180.500 180.500 179.218 1.282 RESID 87 (L): CA 58.200 58.200 57.532 0.668 RESID 87 (L): CB 42.100 42.100 41.793 0.307 RESID 87 (L): H 8.090 8.090 7.580 0.510 RESID 88 (V): N 122.800 122.800 119.234 3.566 RESID 88 (V): HA 3.540 3.540 3.580 -0.040 RESID 88 (V): C 179.200 179.200 177.990 1.210 RESID 88 (V): CA 66.800 66.800 66.311 0.489 RESID 88 (V): CB 32.300 32.300 31.422 0.878 RESID 88 (V): H 9.030 9.030 8.043 0.987 RESID 89 (A): N 123.000 123.000 122.006 0.994 RESID 89 (A): HA 4.220 4.220 4.221 -0.001 RESID 89 (A): C 180.000 180.000 179.335 0.665 RESID 89 (A): CA 54.700 54.700 54.924 -0.224 RESID 89 (A): CB 18.000 18.000 18.471 -0.471 RESID 89 (A): H 8.180 8.180 7.760 0.420 RESID 90 (A): N 120.100 120.100 120.533 -0.433 RESID 90 (A): HA 4.270 4.270 4.130 0.140 RESID 90 (A): C 179.200 179.200 179.045 0.155 RESID 90 (A): CA 53.900 53.900 54.746 -0.846 RESID 90 (A): CB 18.500 18.500 18.629 -0.129 RESID 90 (A): H 7.850 7.850 8.086 -0.236 RESID 91 (K): N 119.000 119.000 115.897 3.103 RESID 91 (K): HA 4.190 4.190 4.314 -0.124 RESID 91 (K): C 178.400 178.400 178.481 -0.081 RESID 91 (K): CA 58.500 58.500 57.672 0.827 RESID 91 (K): CB 32.400 32.400 32.803 -0.403 RESID 91 (K): H 7.680 7.680 7.698 -0.018 RESID 92 (G): N 107.100 107.100 107.247 -0.147 RESID 92 (G): C 174.700 174.700 174.799 -0.099 RESID 92 (G): CA 46.000 46.000 45.407 0.593 RESID 92 (G): H 8.100 8.100 7.667 0.433 RESID 93 (A): N 123.200 123.200 122.089 1.111 RESID 93 (A): HA 4.300 4.300 4.013 0.287 RESID 93 (A): C 178.300 178.300 177.472 0.828 RESID 93 (A): CA 53.100 53.100 53.985 -0.885 RESID 93 (A): CB 19.000 19.000 17.250 1.750 RESID 93 (A): H 7.900 7.900 7.969 -0.069 RESID 94 (L): N 119.800 119.800 121.255 -1.455 RESID 94 (L): HA 4.270 4.270 4.419 -0.149 RESID 94 (L): C 177.900 177.900 176.926 0.974 RESID 94 (L): CA 55.900 55.900 54.015 1.885 RESID 94 (L): CB 42.300 42.300 42.014 0.286 RESID 94 (L): H 7.940 7.940 7.880 0.060 RESID 95 (E): N 119.900 119.900 119.247 0.653 RESID 95 (E): HA 4.190 4.190 4.050 0.140 RESID 95 (E): C 176.500 176.500 175.831 0.669 RESID 95 (E): CA 56.900 56.900 56.824 0.076 RESID 95 (E): CB 30.200 30.200 29.811 0.389 RESID 95 (E): H 8.100 8.100 8.306 -0.206 RESID 96 (H): N 118.900 118.900 119.114 -0.214 RESID 96 (H): CA 56.300 56.300 55.425 0.875 RESID 96 (H): CB 30.300 30.300 29.594 0.706 RESID 96 (H): H 8.190 8.190 8.327 -0.137 N HA C CA CB H RESID 3 (S): -5.171 0.143 -0.253 -0.305 2.386 0.333 RESID 4 (T): -1.022 -0.125 0.485 1.981 -1.341 0.589 RESID 5 (F): -1.063 -0.376 ----- 1.828 0.211 0.529 RESID 6 (D): 1.179 0.088 0.948 0.094 0.232 -0.495 RESID 7 (R): 0.693 0.096 0.409 0.069 0.768 0.467 RESID 8 (V): 0.635 -0.257 -0.730 0.619 0.120 0.889 RESID 9 (A): 0.650 -0.220 -0.525 0.334 -0.589 0.523 RESID 10 (T): -1.829 -0.197 -0.910 0.107 0.288 0.159 RESID 11 (I): -0.881 -0.047 1.200 0.210 0.784 0.071 RESID 12 (I): 3.745 -0.229 -0.939 1.718 0.363 0.621 RESID 13 (A): -0.373 0.146 0.505 0.818 0.392 0.431 RESID 14 (E): -2.573 0.080 0.283 -0.372 0.356 0.218 RESID 15 (T): 0.211 -0.111 0.383 1.109 0.002 0.593 RESID 16 (C): -2.714 -0.044 0.089 0.206 1.428 0.080 RESID 17 (D): 0.526 0.050 -0.314 -0.429 0.470 -0.664 RESID 18 (I): 5.664 -0.158 0.721 -0.073 1.111 -0.339 RESID 19 (P): ----- -0.115 1.744 0.337 -0.082 ----- RESID 20 (R): 2.002 -0.051 0.549 -0.432 -0.466 0.247 RESID 21 (E): 2.786 0.110 0.081 0.067 -0.485 1.315 RESID 22 (T): -0.021 -0.017 -2.024 -0.510 0.701 0.151 RESID 23 (I): -3.220 -0.197 -0.717 1.643 1.270 0.175 RESID 24 (T): -1.691 0.310 -0.228 -0.273 0.896 0.275 RESID 25 (P): ----- 0.091 -1.022 0.051 0.420 ----- RESID 26 (E): -3.506 -0.228 1.134 0.907 0.077 -1.000 RESID 27 (S): 1.127 -0.233 -1.346 1.982 0.197 0.536 RESID 28 (H): 1.681 -0.077 2.321 -0.016 1.392 1.622 RESID 29 (A): -1.787 -0.148 -2.770 -0.024 -0.302 0.443 RESID 30 (I): -3.200 -0.207 ----- -1.037 0.364 0.578 RESID 31 (D): 1.284 -0.123 -0.465 0.246 -0.870 0.373 RESID 32 (D): -4.617 0.411 -0.799 0.129 0.270 0.552 RESID 33 (L): -5.085 0.185 -0.884 -0.962 -1.447 -0.944 RESID 34 (G): 0.068 ----- 0.015 1.363 ----- -0.447 RESID 35 (I): -0.030 -0.147 0.229 1.534 -1.126 -0.193 RESID 36 (D): -0.909 0.192 0.048 -1.786 -0.266 0.323 RESID 37 (S): -5.014 -0.456 0.746 0.805 -0.350 -0.454 RESID 38 (L): 4.059 -0.068 2.020 -0.339 -0.360 -0.152 RESID 39 (D): 0.633 -0.132 0.305 -0.596 0.539 0.675 RESID 40 (F): -2.481 -0.211 0.362 0.548 -0.959 0.781 RESID 41 (L): -0.895 0.183 0.481 0.164 -0.223 -0.213 RESID 42 (D): -0.387 0.146 0.728 -0.120 -0.494 -0.162 RESID 43 (I): 1.921 -0.155 -0.923 0.031 0.192 -0.142 RESID 44 (A): 0.307 -0.091 -1.056 0.898 0.324 1.077 RESID 45 (F): -2.403 0.387 1.473 0.530 -0.448 0.008 RESID 46 (A): -1.615 0.228 1.904 0.080 1.111 -0.147 RESID 47 (I): 3.714 0.023 -0.408 0.362 0.398 0.929 RESID 48 (D): 2.915 -0.070 1.669 0.235 -0.508 0.980 RESID 49 (K): -0.878 0.046 0.381 0.284 0.272 0.270 RESID 50 (A): -0.279 0.046 -0.444 0.121 0.492 0.456 RESID 51 (F): -3.557 0.176 0.471 -0.175 1.189 0.465 RESID 52 (G): 4.694 ----- 0.674 2.013 ----- 0.426 RESID 53 (I): -2.183 0.103 -0.694 -0.223 2.553 0.132 RESID 54 (K): -3.230 -0.234 0.156 -0.690 1.187 -0.416 RESID 55 (L): 4.594 -0.410 1.115 0.673 0.457 2.375 RESID 56 (P): ----- 0.337 -1.072 -0.360 -2.256 ----- RESID 57 (L): -0.250 -0.315 1.499 0.574 0.368 -0.073 RESID 58 (E): 1.930 0.056 0.052 0.661 0.019 0.058 RESID 59 (K): 2.135 -0.061 -0.117 0.378 0.053 0.178 RESID 60 (W): -0.896 -0.480 -1.069 0.224 0.590 0.421 RESID 61 (T): -2.628 -0.464 -0.428 -0.439 0.508 -0.077 RESID 62 (Q): 1.124 -0.077 -0.308 0.260 -0.108 0.068 RESID 63 (E): -1.251 -0.054 0.338 0.798 0.673 0.186 RESID 64 (V): -1.200 0.256 2.078 -0.983 0.119 0.075 RESID 65 (N): 3.881 -0.091 0.934 0.660 -0.214 0.433 RESID 66 (D): -0.270 -0.054 0.645 1.422 0.386 0.569 RESID 67 (G): 1.230 ----- -1.079 -0.048 ----- 0.516 RESID 68 (K): -0.218 0.094 -1.762 -0.697 0.444 0.282 RESID 69 (A): -0.087 -0.157 -0.318 -0.282 1.655 -0.189 RESID 70 (T): -1.315 0.071 -0.678 -0.929 -0.139 -0.302 RESID 71 (T): -5.337 0.226 1.139 -1.847 0.365 0.564 RESID 72 (E): 1.331 -0.225 -1.499 -0.301 0.277 -0.023 RESID 73 (Q): 0.333 -0.221 -3.485 -0.151 0.005 -0.715 RESID 74 (Y): -1.082 -0.340 -2.278 -1.155 0.103 -1.199 RESID 75 (F): -8.590 0.273 3.968 -0.839 0.405 -0.333 RESID 76 (V): 0.314 0.144 3.538 1.646 -2.093 -0.729 RESID 77 (L): 3.011 -0.093 -0.054 0.209 0.083 0.439 RESID 78 (K): -1.950 0.252 -0.810 -0.092 -0.587 0.984 RESID 79 (N): 1.743 0.144 -1.354 -0.716 -0.913 -0.316 RESID 80 (L): 1.906 -0.011 0.745 0.471 -0.889 -0.313 RESID 81 (A): -2.216 0.018 -1.468 0.218 -0.696 0.636 RESID 82 (A): -1.526 0.175 0.982 0.471 -0.334 -0.398 RESID 83 (R): -0.412 0.002 1.116 0.838 2.561 0.467 RESID 84 (I): 1.004 -0.211 -0.374 0.730 0.352 0.211 RESID 85 (D): 0.536 0.296 1.715 0.661 -1.350 0.394 RESID 86 (E): 0.942 0.109 0.546 -0.137 -0.234 0.031 RESID 87 (L): 3.266 0.126 1.282 0.668 0.307 0.510 RESID 88 (V): 3.566 -0.040 1.210 0.489 0.878 0.987 RESID 89 (A): 0.994 -0.001 0.665 -0.224 -0.471 0.420 RESID 90 (A): -0.433 0.140 0.155 -0.846 -0.129 -0.236 RESID 91 (K): 3.103 -0.124 -0.081 0.827 -0.403 -0.018 RESID 92 (G): -0.147 ----- -0.099 0.593 ----- 0.433 RESID 93 (A): 1.111 0.287 0.828 -0.885 1.750 -0.069 RESID 94 (L): -1.455 -0.149 0.974 1.885 0.286 0.060 RESID 95 (E): 0.653 0.140 0.669 0.076 0.389 -0.206 RESID 96 (H): -0.214 ----- ----- 0.875 0.706 -0.137 DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 91 Average Difference: 0.164 +/- 2.506 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 98 Average Difference: -0.004 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 92 Average Difference: -0.133 +/- 1.206 ppm DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 95 Average Difference: -0.204 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 91 Average Difference: -0.184 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 91 Average Difference: -0.203 +/- 0.550 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.698 -0.118 RESID 2 (T): C 174.500 174.500 174.954 -0.454 RESID 2 (T): CA 61.700 61.700 61.559 0.141 RESID 2 (T): CB 70.400 70.400 68.641 1.760 RESID 3 (S): N 120.600 120.600 122.044 -1.444 RESID 3 (S): HA 4.770 4.770 4.553 0.217 RESID 3 (S): C 175.100 175.100 175.679 -0.579 RESID 3 (S): CA 58.300 58.300 58.483 -0.182 RESID 3 (S): CB 65.000 65.000 64.829 0.171 RESID 3 (S): H 9.110 9.110 8.178 0.932 RESID 4 (T): N 120.500 120.500 117.373 3.127 RESID 4 (T): HA 4.230 4.230 4.401 -0.171 RESID 4 (T): C 176.200 176.200 176.480 -0.280 RESID 4 (T): CA 67.700 67.700 66.808 0.892 RESID 4 (T): CB 67.500 67.500 68.673 -1.173 RESID 4 (T): H 8.900 8.900 8.739 0.161 RESID 5 (F): N 121.100 121.100 121.830 -0.730 RESID 5 (F): HA 3.800 3.800 4.207 -0.407 RESID 5 (F): CA 62.700 62.700 60.749 1.951 RESID 5 (F): CB 38.700 38.700 38.898 -0.198 RESID 5 (F): H 9.110 9.110 8.251 0.859 RESID 6 (D): N 119.800 119.800 119.651 0.149 RESID 6 (D): HA 3.840 3.840 3.922 -0.082 RESID 6 (D): C 179.200 179.200 178.103 1.097 RESID 6 (D): CA 57.900 57.900 57.777 0.123 RESID 6 (D): CB 40.900 40.900 40.944 -0.044 RESID 6 (D): H 8.110 8.110 7.910 0.200 RESID 7 (R): N 119.100 119.100 118.111 0.989 RESID 7 (R): HA 4.070 4.070 4.066 0.004 RESID 7 (R): C 179.400 179.400 179.022 0.378 RESID 7 (R): CA 59.300 59.300 58.238 1.062 RESID 7 (R): CB 31.100 31.100 29.797 1.304 RESID 7 (R): H 8.020 8.020 7.765 0.255 RESID 8 (V): N 120.600 120.600 120.250 0.350 RESID 8 (V): HA 3.510 3.510 3.771 -0.261 RESID 8 (V): C 176.800 176.800 177.683 -0.883 RESID 8 (V): CA 67.000 67.000 66.613 0.387 RESID 8 (V): CB 31.600 31.600 31.342 0.258 RESID 8 (V): H 8.540 8.540 7.906 0.634 RESID 9 (A): N 122.800 122.800 122.125 0.675 RESID 9 (A): HA 3.670 3.670 3.849 -0.179 RESID 9 (A): C 179.000 179.000 179.461 -0.461 RESID 9 (A): CA 55.800 55.800 55.474 0.326 RESID 9 (A): CB 17.200 17.200 17.756 -0.556 RESID 9 (A): H 8.930 8.930 8.293 0.637 RESID 10 (T): N 114.200 114.200 116.294 -2.094 RESID 10 (T): HA 3.800 3.800 3.869 -0.069 RESID 10 (T): C 175.500 175.500 176.521 -1.021 RESID 10 (T): CA 67.400 67.400 67.529 -0.129 RESID 10 (T): CB 68.900 68.900 68.745 0.155 RESID 10 (T): H 7.790 7.790 7.597 0.193 RESID 11 (I): N 122.000 122.000 122.560 -0.560 RESID 11 (I): HA 3.880 3.880 3.678 0.202 RESID 11 (I): C 179.700 179.700 178.394 1.306 RESID 11 (I): CA 65.500 65.500 65.510 -0.010 RESID 11 (I): CB 38.600 38.600 37.877 0.723 RESID 11 (I): H 7.760 7.760 7.790 -0.030 RESID 12 (I): N 123.000 123.000 119.729 3.271 RESID 12 (I): HA 3.410 3.410 3.590 -0.180 RESID 12 (I): C 176.800 176.800 178.012 -1.212 RESID 12 (I): CA 67.000 67.000 65.467 1.533 RESID 12 (I): CB 37.900 37.900 37.496 0.404 RESID 12 (I): H 8.760 8.760 8.075 0.685 RESID 13 (A): N 122.500 122.500 122.935 -0.435 RESID 13 (A): HA 4.270 4.270 4.097 0.173 RESID 13 (A): C 180.700 180.700 180.221 0.479 RESID 13 (A): CA 55.900 55.900 55.100 0.800 RESID 13 (A): CB 18.600 18.600 18.193 0.407 RESID 13 (A): H 8.430 8.430 8.062 0.368 RESID 14 (E): N 114.400 114.400 117.715 -3.315 RESID 14 (E): HA 4.190 4.190 4.041 0.149 RESID 14 (E): C 179.100 179.100 178.992 0.108 RESID 14 (E): CA 58.400 58.400 58.684 -0.284 RESID 14 (E): CB 30.000 30.000 29.676 0.324 RESID 14 (E): H 8.290 8.290 8.116 0.174 RESID 15 (T): N 115.300 115.300 114.106 1.194 RESID 15 (T): HA 4.080 4.080 4.140 -0.060 RESID 15 (T): C 176.200 176.200 175.706 0.494 RESID 15 (T): CA 66.500 66.500 65.723 0.777 RESID 15 (T): CB 69.400 69.400 69.416 -0.016 RESID 15 (T): H 8.400 8.400 7.966 0.434 RESID 16 (C): N 116.000 116.000 119.730 -3.730 RESID 16 (C): HA 4.570 4.570 4.610 -0.040 RESID 16 (C): C 173.700 173.700 174.373 -0.673 RESID 16 (C): CA 59.200 59.200 58.767 0.432 RESID 16 (C): CB 29.600 29.600 28.161 1.439 RESID 16 (C): H 8.150 8.150 8.053 0.097 RESID 17 (D): N 119.800 119.800 121.267 -1.467 RESID 17 (D): HA 4.410 4.410 4.296 0.114 RESID 17 (D): C 174.700 174.700 174.430 0.270 RESID 17 (D): CA 55.200 55.200 55.131 0.069 RESID 17 (D): CB 38.900 38.900 39.389 -0.489 RESID 17 (D): H 7.730 7.730 7.988 -0.258 RESID 18 (I): N 119.100 119.100 114.535 4.565 RESID 18 (I): HA 4.590 4.590 4.764 -0.174 RESID 18 (I): C 174.200 174.200 173.345 0.855 RESID 18 (I): CA 57.800 57.800 57.851 -0.051 RESID 18 (I): CB 42.000 42.000 41.099 0.901 RESID 18 (I): H 7.420 7.420 7.688 -0.268 RESID 19 (P): HA 4.370 4.370 4.701 -0.331 RESID 19 (P): C 179.400 179.400 177.116 2.284 RESID 19 (P): CA 63.100 63.100 62.889 0.211 RESID 19 (P): CB 32.100 32.100 32.414 -0.314 RESID 20 (R): N 129.000 129.000 125.702 3.298 RESID 20 (R): HA 3.860 3.860 4.013 -0.153 RESID 20 (R): C 178.500 178.500 177.818 0.682 RESID 20 (R): CA 58.800 58.800 58.769 0.031 RESID 20 (R): CB 29.500 29.500 29.828 -0.329 RESID 20 (R): H 9.150 9.150 8.730 0.420 RESID 21 (E): N 117.300 117.300 117.652 -0.352 RESID 21 (E): HA 4.300 4.300 4.202 0.098 RESID 21 (E): C 177.200 177.200 177.436 -0.236 RESID 21 (E): CA 58.600 58.600 58.389 0.210 RESID 21 (E): CB 28.500 28.500 28.948 -0.448 RESID 21 (E): H 9.830 9.830 8.488 1.342 RESID 22 (T): N 110.100 110.100 110.680 -0.580 RESID 22 (T): HA 4.340 4.340 4.301 0.039 RESID 22 (T): C 173.000 173.000 174.915 -1.915 RESID 22 (T): CA 62.300 62.300 62.876 -0.576 RESID 22 (T): CB 70.000 70.000 69.425 0.575 RESID 22 (T): H 7.780 7.780 7.658 0.122 RESID 23 (I): N 122.500 122.500 125.292 -2.792 RESID 23 (I): HA 4.000 4.000 4.156 -0.156 RESID 23 (I): C 174.700 174.700 175.682 -0.982 RESID 23 (I): CA 62.600 62.600 61.056 1.544 RESID 23 (I): CB 38.500 38.500 37.568 0.932 RESID 23 (I): H 7.590 7.590 7.423 0.167 RESID 24 (T): N 118.700 118.700 119.596 -0.896 RESID 24 (T): HA 5.290 5.290 4.928 0.362 RESID 24 (T): C 174.300 174.300 174.709 -0.409 RESID 24 (T): CA 59.000 59.000 58.653 0.347 RESID 24 (T): CB 69.800 69.800 69.550 0.250 RESID 24 (T): H 8.620 8.620 8.374 0.246 RESID 25 (P): HA 3.770 3.770 3.878 -0.108 RESID 25 (P): C 176.200 176.200 177.133 -0.933 RESID 25 (P): CA 64.900 64.900 64.580 0.320 RESID 25 (P): CB 31.800 31.800 31.297 0.503 RESID 26 (E): N 110.800 110.800 112.914 -2.114 RESID 26 (E): HA 4.170 4.170 4.256 -0.086 RESID 26 (E): C 176.900 176.900 176.148 0.752 RESID 26 (E): CA 56.300 56.300 55.374 0.926 RESID 26 (E): CB 29.500 29.500 29.223 0.277 RESID 26 (E): H 7.380 7.380 8.412 -1.032 RESID 27 (S): N 118.100 118.100 117.291 0.809 RESID 27 (S): HA 4.300 4.300 4.514 -0.214 RESID 27 (S): C 172.100 172.100 173.522 -1.422 RESID 27 (S): CA 61.000 61.000 58.667 2.333 RESID 27 (S): CB 64.200 64.200 63.910 0.289 RESID 27 (S): H 8.050 8.050 7.625 0.425 RESID 28 (H): N 128.100 128.100 126.512 1.588 RESID 28 (H): HA 4.740 4.740 4.623 0.117 RESID 28 (H): C 178.200 178.200 175.850 2.350 RESID 28 (H): CA 56.300 56.300 56.170 0.130 RESID 28 (H): CB 32.600 32.600 30.736 1.864 RESID 28 (H): H 10.680 10.680 8.509 2.171 RESID 29 (A): N 130.100 130.100 130.856 -0.756 RESID 29 (A): HA 3.950 3.950 4.130 -0.180 RESID 29 (A): C 175.700 175.700 177.722 -2.022 RESID 29 (A): CA 55.900 55.900 54.857 1.043 RESID 29 (A): CB 18.800 18.800 18.792 0.008 RESID 29 (A): H 9.290 9.290 8.248 1.042 RESID 30 (I): N 113.300 113.300 115.807 -2.507 RESID 30 (I): HA 4.210 4.210 4.262 -0.052 RESID 30 (I): CA 62.900 62.900 63.540 -0.640 RESID 30 (I): CB 39.100 39.100 38.985 0.115 RESID 30 (I): H 8.550 8.550 7.679 0.871 RESID 31 (D): N 120.600 120.600 119.854 0.746 RESID 31 (D): HA 4.180 4.180 4.346 -0.166 RESID 31 (D): C 177.200 177.200 178.136 -0.936 RESID 31 (D): CA 57.500 57.500 57.063 0.437 RESID 31 (D): CB 40.000 40.000 40.942 -0.942 RESID 31 (D): H 8.480 8.480 8.353 0.127 RESID 32 (D): N 114.200 114.200 119.468 -5.268 RESID 32 (D): HA 5.060 5.060 4.537 0.523 RESID 32 (D): C 177.500 177.500 178.165 -0.665 RESID 32 (D): CA 56.000 56.000 56.837 -0.837 RESID 32 (D): CB 42.200 42.200 41.371 0.829 RESID 32 (D): H 8.460 8.460 8.011 0.449 RESID 33 (L): N 113.800 113.800 117.910 -4.110 RESID 33 (L): HA 4.470 4.470 4.272 0.198 RESID 33 (L): C 177.400 177.400 177.409 -0.009 RESID 33 (L): CA 54.900 54.900 55.186 -0.286 RESID 33 (L): CB 41.200 41.200 42.069 -0.869 RESID 33 (L): H 7.220 7.220 7.383 -0.163 RESID 34 (G): N 107.000 107.000 106.432 0.568 RESID 34 (G): C 174.500 174.500 174.485 0.015 RESID 34 (G): CA 46.900 46.900 45.330 1.571 RESID 34 (G): H 7.320 7.320 7.649 -0.329 RESID 35 (I): N 121.100 121.100 120.788 0.312 RESID 35 (I): HA 4.070 4.070 4.141 -0.071 RESID 35 (I): C 175.300 175.300 175.335 -0.035 RESID 35 (I): CA 62.000 62.000 60.541 1.459 RESID 35 (I): CB 37.600 37.600 38.760 -1.160 RESID 35 (I): H 7.880 7.880 7.505 0.375 RESID 36 (D): N 127.300 127.300 129.163 -1.863 RESID 36 (D): HA 4.810 4.810 4.625 0.185 RESID 36 (D): C 177.100 177.100 177.018 0.082 RESID 36 (D): CA 52.600 52.600 55.279 -2.679 RESID 36 (D): CB 42.600 42.600 41.533 1.067 RESID 36 (D): H 8.790 8.790 8.606 0.184 RESID 37 (S): N 114.200 114.200 116.505 -2.305 RESID 37 (S): HA 4.070 4.070 4.386 -0.316 RESID 37 (S): C 176.900 176.900 176.381 0.519 RESID 37 (S): CA 62.100 62.100 61.530 0.570 RESID 37 (S): CB 62.800 62.800 63.173 -0.373 RESID 37 (S): H 8.370 8.370 8.622 -0.252 RESID 38 (L): N 122.800 122.800 121.907 0.893 RESID 38 (L): HA 4.230 4.230 4.131 0.099 RESID 38 (L): C 180.100 180.100 178.304 1.796 RESID 38 (L): CA 57.800 57.800 57.990 -0.190 RESID 38 (L): CB 41.000 41.000 41.170 -0.170 RESID 38 (L): H 7.970 7.970 8.043 -0.073 RESID 39 (D): N 121.500 121.500 118.997 2.503 RESID 39 (D): HA 4.450 4.450 4.471 -0.021 RESID 39 (D): C 179.000 179.000 178.609 0.391 RESID 39 (D): CA 57.000 57.000 57.716 -0.716 RESID 39 (D): CB 41.200 41.200 40.372 0.828 RESID 39 (D): H 8.350 8.350 8.390 -0.040 RESID 40 (F): N 118.800 118.800 120.939 -2.139 RESID 40 (F): HA 4.070 4.070 4.472 -0.402 RESID 40 (F): C 177.500 177.500 176.796 0.704 RESID 40 (F): CA 61.800 61.800 60.536 1.264 RESID 40 (F): CB 38.400 38.400 39.425 -1.024 RESID 40 (F): H 8.600 8.600 8.175 0.425 RESID 41 (L): N 118.900 118.900 120.265 -1.365 RESID 41 (L): HA 3.980 3.980 3.809 0.171 RESID 41 (L): C 179.300 179.300 178.571 0.729 RESID 41 (L): CA 58.400 58.400 58.197 0.203 RESID 41 (L): CB 41.000 41.000 41.422 -0.422 RESID 41 (L): H 7.610 7.610 8.052 -0.442 RESID 42 (D): N 119.600 119.600 119.541 0.059 RESID 42 (D): HA 4.590 4.590 4.443 0.147 RESID 42 (D): C 179.800 179.800 178.710 1.090 RESID 42 (D): CA 57.600 57.600 57.331 0.269 RESID 42 (D): CB 40.300 40.300 41.011 -0.711 RESID 42 (D): H 7.350 7.350 7.557 -0.207 RESID 43 (I): N 122.500 122.500 120.441 2.059 RESID 43 (I): HA 3.520 3.520 3.721 -0.201 RESID 43 (I): C 177.100 177.100 177.911 -0.811 RESID 43 (I): CA 65.200 65.200 65.202 -0.002 RESID 43 (I): CB 37.900 37.900 38.032 -0.132 RESID 43 (I): H 8.080 8.080 8.051 0.029 RESID 44 (A): N 122.500 122.500 121.619 0.881 RESID 44 (A): HA 3.860 3.860 3.992 -0.132 RESID 44 (A): C 178.500 178.500 179.519 -1.019 RESID 44 (A): CA 55.700 55.700 54.621 1.079 RESID 44 (A): CB 18.300 18.300 17.842 0.458 RESID 44 (A): H 8.840 8.840 7.692 1.148 RESID 45 (F): N 117.300 117.300 120.524 -3.224 RESID 45 (F): HA 4.500 4.500 3.995 0.505 RESID 45 (F): C 178.300 178.300 176.717 1.583 RESID 45 (F): CA 60.600 60.600 61.906 -1.306 RESID 45 (F): CB 38.700 38.700 39.184 -0.484 RESID 45 (F): H 8.100 8.100 8.174 -0.074 RESID 46 (A): N 121.500 121.500 122.253 -0.753 RESID 46 (A): HA 4.170 4.170 4.082 0.088 RESID 46 (A): C 181.400 181.400 179.816 1.584 RESID 46 (A): CA 55.000 55.000 55.022 -0.022 RESID 46 (A): CB 19.200 19.200 18.206 0.994 RESID 46 (A): H 7.770 7.770 7.878 -0.108 RESID 47 (I): N 122.800 122.800 118.952 3.848 RESID 47 (I): HA 3.780 3.780 3.754 0.026 RESID 47 (I): C 177.000 177.000 177.409 -0.409 RESID 47 (I): CA 66.000 66.000 65.702 0.298 RESID 47 (I): CB 38.000 38.000 37.631 0.369 RESID 47 (I): H 8.970 8.970 8.129 0.841 RESID 48 (D): N 123.700 123.700 120.828 2.872 RESID 48 (D): HA 4.370 4.370 4.195 0.175 RESID 48 (D): C 180.200 180.200 178.486 1.714 RESID 48 (D): CA 57.700 57.700 58.086 -0.386 RESID 48 (D): CB 40.300 40.300 40.700 -0.400 RESID 48 (D): H 8.960 8.960 8.136 0.824 RESID 49 (K): N 117.500 117.500 118.069 -0.569 RESID 49 (K): HA 4.020 4.020 4.042 -0.022 RESID 49 (K): C 178.800 178.800 178.895 -0.095 RESID 49 (K): CA 58.600 58.600 58.009 0.591 RESID 49 (K): CB 32.600 32.600 31.962 0.638 RESID 49 (K): H 7.600 7.600 7.450 0.150 RESID 50 (A): N 120.900 120.900 121.957 -1.057 RESID 50 (A): HA 4.030 4.030 4.059 -0.029 RESID 50 (A): C 179.400 179.400 179.422 -0.022 RESID 50 (A): CA 54.600 54.600 54.556 0.044 RESID 50 (A): CB 19.100 19.100 18.463 0.637 RESID 50 (A): H 8.150 8.150 7.611 0.539 RESID 51 (F): N 111.500 111.500 115.044 -3.544 RESID 51 (F): HA 4.540 4.540 4.483 0.057 RESID 51 (F): C 176.200 176.200 175.759 0.441 RESID 51 (F): CA 58.400 58.400 58.853 -0.453 RESID 51 (F): CB 40.500 40.500 39.226 1.274 RESID 51 (F): H 8.630 8.630 8.101 0.529 RESID 52 (G): N 111.900 111.900 107.178 4.722 RESID 52 (G): C 174.900 174.900 174.311 0.589 RESID 52 (G): CA 47.500 47.500 45.404 2.096 RESID 52 (G): H 8.160 8.160 7.673 0.487 RESID 53 (I): N 110.700 110.700 113.745 -3.045 RESID 53 (I): HA 4.670 4.670 4.518 0.152 RESID 53 (I): C 173.500 173.500 174.475 -0.975 RESID 53 (I): CA 58.600 58.600 58.792 -0.192 RESID 53 (I): CB 42.900 42.900 39.867 3.033 RESID 53 (I): H 7.460 7.460 7.839 -0.379 RESID 54 (K): N 119.700 119.700 121.211 -1.511 RESID 54 (K): HA 4.610 4.610 4.738 -0.128 RESID 54 (K): C 175.900 175.900 175.425 0.475 RESID 54 (K): CA 53.300 53.300 54.275 -0.975 RESID 54 (K): CB 33.000 33.000 32.155 0.845 RESID 54 (K): H 7.970 7.970 8.268 -0.298 RESID 55 (L): N 130.500 130.500 126.120 4.380 RESID 55 (L): HA 3.850 3.850 4.326 -0.476 RESID 55 (L): C 177.200 177.200 176.409 0.791 RESID 55 (L): CA 53.300 53.300 52.579 0.721 RESID 55 (L): CB 42.000 42.000 41.680 0.320 RESID 55 (L): H 10.560 10.560 8.338 2.222 RESID 56 (P): HA 4.600 4.600 4.267 0.333 RESID 56 (P): C 174.600 174.600 175.935 -1.335 RESID 56 (P): CA 61.500 61.500 61.674 -0.174 RESID 56 (P): CB 27.400 27.400 30.013 -2.613 RESID 57 (L): N 121.500 121.500 122.196 -0.696 RESID 57 (L): HA 3.410 3.410 3.673 -0.263 RESID 57 (L): C 179.100 179.100 177.580 1.520 RESID 57 (L): CA 58.200 58.200 58.023 0.178 RESID 57 (L): CB 42.100 42.100 41.767 0.333 RESID 57 (L): H 7.470 7.470 7.302 0.168 RESID 58 (E): N 119.100 119.100 117.197 1.903 RESID 58 (E): HA 3.980 3.980 3.958 0.022 RESID 58 (E): C 178.500 178.500 178.573 -0.073 RESID 58 (E): CA 59.900 59.900 59.348 0.552 RESID 58 (E): CB 28.700 28.700 28.565 0.135 RESID 58 (E): H 8.840 8.840 8.642 0.198 RESID 59 (K): N 121.900 121.900 120.970 0.930 RESID 59 (K): HA 4.100 4.100 4.059 0.041 RESID 59 (K): C 178.700 178.700 178.897 -0.197 RESID 59 (K): CA 58.900 58.900 59.202 -0.302 RESID 59 (K): CB 32.200 32.200 31.793 0.407 RESID 59 (K): H 7.420 7.420 7.151 0.269 RESID 60 (W): N 119.900 119.900 119.321 0.579 RESID 60 (W): HA 4.200 4.200 4.862 -0.662 RESID 60 (W): C 178.300 178.300 179.473 -1.173 RESID 60 (W): CA 57.700 57.700 57.677 0.023 RESID 60 (W): CB 28.600 28.600 28.269 0.331 RESID 60 (W): H 8.120 8.120 8.013 0.107 RESID 61 (T): N 113.100 113.100 115.249 -2.149 RESID 61 (T): HA 3.870 3.870 4.294 -0.424 RESID 61 (T): C 176.300 176.300 176.863 -0.563 RESID 61 (T): CA 67.100 67.100 66.885 0.215 RESID 61 (T): CB 68.900 68.900 68.245 0.656 RESID 61 (T): H 8.430 8.430 8.421 0.009 RESID 62 (Q): N 122.300 122.300 120.355 1.945 RESID 62 (Q): HA 4.040 4.040 4.239 -0.199 RESID 62 (Q): C 177.900 177.900 178.635 -0.735 RESID 62 (Q): CA 59.000 59.000 58.380 0.620 RESID 62 (Q): CB 28.100 28.100 27.981 0.119 RESID 62 (Q): H 7.820 7.820 7.885 -0.065 RESID 63 (E): N 119.000 119.000 120.795 -1.795 RESID 63 (E): HA 4.070 4.070 4.125 -0.055 RESID 63 (E): C 180.000 180.000 179.149 0.851 RESID 63 (E): CA 60.200 60.200 59.488 0.712 RESID 63 (E): CB 30.400 30.400 29.696 0.704 RESID 63 (E): H 8.420 8.420 8.207 0.213 RESID 64 (V): N 119.600 119.600 118.947 0.653 RESID 64 (V): HA 4.120 4.120 4.062 0.058 RESID 64 (V): C 180.600 180.600 178.892 1.708 RESID 64 (V): CA 65.400 65.400 65.793 -0.393 RESID 64 (V): CB 31.900 31.900 31.121 0.779 RESID 64 (V): H 8.160 8.160 7.970 0.190 RESID 65 (N): N 121.600 121.600 119.808 1.792 RESID 65 (N): HA 4.510 4.510 4.515 -0.005 RESID 65 (N): C 177.300 177.300 176.601 0.699 RESID 65 (N): CA 56.300 56.300 55.911 0.389 RESID 65 (N): CB 38.100 38.100 38.127 -0.027 RESID 65 (N): H 8.510 8.510 8.236 0.274 RESID 66 (D): N 117.800 117.800 117.544 0.256 RESID 66 (D): HA 4.740 4.740 4.760 -0.020 RESID 66 (D): C 177.000 177.000 176.816 0.184 RESID 66 (D): CA 54.800 54.800 53.725 1.075 RESID 66 (D): CB 41.300 41.300 41.322 -0.022 RESID 66 (D): H 8.460 8.460 7.894 0.566 RESID 67 (G): N 108.600 108.600 107.128 1.472 RESID 67 (G): C 174.800 174.800 175.563 -0.763 RESID 67 (G): CA 46.000 46.000 45.795 0.205 RESID 67 (G): H 8.100 8.100 7.534 0.566 RESID 68 (K): N 118.800 118.800 119.388 -0.588 RESID 68 (K): HA 4.310 4.310 4.291 0.019 RESID 68 (K): C 175.100 175.100 176.336 -1.236 RESID 68 (K): CA 56.400 56.400 57.106 -0.706 RESID 68 (K): CB 33.500 33.500 33.481 0.019 RESID 68 (K): H 8.410 8.410 8.372 0.038 RESID 69 (A): N 120.400 120.400 120.591 -0.191 RESID 69 (A): HA 4.610 4.610 5.181 -0.571 RESID 69 (A): C 175.900 175.900 176.058 -0.158 RESID 69 (A): CA 50.500 50.500 50.891 -0.391 RESID 69 (A): CB 24.000 24.000 22.869 1.131 RESID 69 (A): H 7.510 7.510 7.614 -0.104 RESID 70 (T): N 109.800 109.800 114.690 -4.890 RESID 70 (T): HA 4.750 4.750 4.757 -0.007 RESID 70 (T): C 175.600 175.600 173.708 1.892 RESID 70 (T): CA 59.600 59.600 60.647 -1.047 RESID 70 (T): CB 70.700 70.700 71.703 -1.003 RESID 70 (T): H 7.960 7.960 8.571 -0.611 RESID 71 (T): N 111.400 111.400 116.095 -4.695 RESID 71 (T): HA 4.110 4.110 3.967 0.143 RESID 71 (T): C 177.500 177.500 174.555 2.945 RESID 71 (T): CA 65.100 65.100 63.568 1.532 RESID 71 (T): CB 68.900 68.900 68.576 0.324 RESID 71 (T): H 9.000 9.000 8.616 0.384 RESID 72 (E): N 122.100 122.100 127.934 -5.834 RESID 72 (E): HA 3.860 3.860 4.350 -0.490 RESID 72 (E): C 177.500 177.500 176.531 0.969 RESID 72 (E): CA 59.900 59.900 58.297 1.603 RESID 72 (E): CB 29.000 29.000 29.752 -0.752 RESID 72 (E): H 8.820 8.820 8.736 0.084 RESID 73 (Q): N 116.800 116.800 119.098 -2.298 RESID 73 (Q): HA 3.630 3.630 3.738 -0.108 RESID 73 (Q): C 174.000 174.000 176.887 -2.887 RESID 73 (Q): CA 58.000 58.000 58.946 -0.946 RESID 73 (Q): CB 28.600 28.600 28.908 -0.308 RESID 73 (Q): H 7.300 7.300 7.917 -0.617 RESID 74 (Y): N 112.700 112.700 110.614 2.086 RESID 74 (Y): HA 4.080 4.080 4.251 -0.171 RESID 74 (Y): C 173.900 173.900 174.885 -0.985 RESID 74 (Y): CA 56.800 56.800 57.104 -0.304 RESID 74 (Y): CB 40.300 40.300 39.160 1.140 RESID 74 (Y): H 6.310 6.310 7.922 -1.612 RESID 75 (F): N 107.900 107.900 117.017 -9.117 RESID 75 (F): HA 4.660 4.660 4.660 -0.000 RESID 75 (F): C 177.900 177.900 174.160 3.740 RESID 75 (F): CA 57.400 57.400 58.358 -0.958 RESID 75 (F): CB 39.700 39.700 40.580 -0.880 RESID 75 (F): H 7.760 7.760 7.589 0.171 RESID 76 (V): N 120.700 120.700 119.655 1.045 RESID 76 (V): HA 4.770 4.770 4.262 0.508 RESID 76 (V): C 180.000 180.000 176.356 3.644 RESID 76 (V): CA 62.900 62.900 61.368 1.532 RESID 76 (V): CB 31.200 31.200 33.501 -2.301 RESID 76 (V): H 7.010 7.010 7.582 -0.572 RESID 77 (L): N 131.600 131.600 127.738 3.862 RESID 77 (L): HA 4.030 4.030 4.084 -0.054 RESID 77 (L): C 179.000 179.000 178.960 0.040 RESID 77 (L): CA 59.100 59.100 59.039 0.061 RESID 77 (L): CB 41.000 41.000 40.852 0.148 RESID 77 (L): H 8.880 8.880 8.710 0.170 RESID 78 (K): N 116.600 116.600 119.303 -2.703 RESID 78 (K): HA 4.210 4.210 3.912 0.298 RESID 78 (K): C 178.000 178.000 178.675 -0.675 RESID 78 (K): CA 59.100 59.100 59.370 -0.270 RESID 78 (K): CB 31.100 31.100 31.517 -0.417 RESID 78 (K): H 9.540 9.540 8.403 1.137 RESID 79 (N): N 121.400 121.400 119.422 1.978 RESID 79 (N): HA 4.650 4.650 4.388 0.262 RESID 79 (N): C 176.200 176.200 177.600 -1.400 RESID 79 (N): CA 54.600 54.600 56.175 -1.575 RESID 79 (N): CB 37.200 37.200 37.799 -0.599 RESID 79 (N): H 7.350 7.350 7.953 -0.603 RESID 80 (L): N 124.300 124.300 121.692 2.608 RESID 80 (L): HA 4.030 4.030 4.050 -0.020 RESID 80 (L): C 178.700 178.700 177.949 0.751 RESID 80 (L): CA 58.800 58.800 58.100 0.700 RESID 80 (L): CB 40.800 40.800 41.722 -0.922 RESID 80 (L): H 8.260 8.260 8.458 -0.198 RESID 81 (A): N 118.100 118.100 120.196 -2.096 RESID 81 (A): HA 3.870 3.870 3.875 -0.005 RESID 81 (A): C 177.600 177.600 179.077 -1.477 RESID 81 (A): CA 55.200 55.200 54.854 0.346 RESID 81 (A): CB 17.300 17.300 18.036 -0.736 RESID 81 (A): H 8.580 8.580 8.130 0.450 RESID 82 (A): N 119.700 119.700 121.417 -1.717 RESID 82 (A): HA 4.210 4.210 4.050 0.160 RESID 82 (A): C 180.700 180.700 179.665 1.035 RESID 82 (A): CA 55.400 55.400 54.874 0.526 RESID 82 (A): CB 17.900 17.900 18.258 -0.358 RESID 82 (A): H 7.230 7.230 7.640 -0.410 RESID 83 (R): N 118.300 118.300 118.822 -0.522 RESID 83 (R): HA 4.340 4.340 4.255 0.085 RESID 83 (R): C 180.500 180.500 179.243 1.257 RESID 83 (R): CA 58.500 58.500 57.477 1.023 RESID 83 (R): CB 31.900 31.900 29.288 2.612 RESID 83 (R): H 8.520 8.520 7.795 0.725 RESID 84 (I): N 121.300 121.300 120.134 1.166 RESID 84 (I): HA 3.380 3.380 3.523 -0.143 RESID 84 (I): C 177.300 177.300 177.592 -0.292 RESID 84 (I): CA 66.200 66.200 65.450 0.750 RESID 84 (I): CB 37.700 37.700 37.196 0.504 RESID 84 (I): H 8.350 8.350 8.096 0.254 RESID 85 (D): N 120.200 120.200 120.140 0.060 RESID 85 (D): HA 4.410 4.410 4.221 0.189 RESID 85 (D): C 180.200 180.200 178.379 1.821 RESID 85 (D): CA 58.000 58.000 57.635 0.365 RESID 85 (D): CB 39.500 39.500 40.779 -1.279 RESID 85 (D): H 8.330 8.330 7.838 0.492 RESID 86 (E): N 121.100 121.100 119.519 1.581 RESID 86 (E): HA 4.120 4.120 4.042 0.078 RESID 86 (E): C 179.800 179.800 179.463 0.337 RESID 86 (E): CA 59.300 59.300 59.160 0.140 RESID 86 (E): CB 29.500 29.500 29.708 -0.208 RESID 86 (E): H 8.060 8.060 7.871 0.189 RESID 87 (L): N 122.700 122.700 119.673 3.027 RESID 87 (L): HA 4.200 4.200 4.097 0.103 RESID 87 (L): C 180.500 180.500 179.101 1.399 RESID 87 (L): CA 58.200 58.200 57.596 0.604 RESID 87 (L): CB 42.100 42.100 41.817 0.283 RESID 87 (L): H 8.090 8.090 8.003 0.087 RESID 88 (V): N 122.800 122.800 120.076 2.724 RESID 88 (V): HA 3.540 3.540 3.643 -0.103 RESID 88 (V): C 179.200 179.200 177.937 1.263 RESID 88 (V): CA 66.800 66.800 66.662 0.138 RESID 88 (V): CB 32.300 32.300 31.168 1.132 RESID 88 (V): H 9.030 9.030 8.070 0.960 RESID 89 (A): N 123.000 123.000 121.820 1.180 RESID 89 (A): HA 4.220 4.220 3.956 0.264 RESID 89 (A): C 180.000 180.000 178.783 1.217 RESID 89 (A): CA 54.700 54.700 54.910 -0.210 RESID 89 (A): CB 18.000 18.000 18.375 -0.376 RESID 89 (A): H 8.180 8.180 7.873 0.307 RESID 90 (A): N 120.100 120.100 120.088 0.012 RESID 90 (A): HA 4.270 4.270 4.156 0.114 RESID 90 (A): C 179.200 179.200 180.034 -0.834 RESID 90 (A): CA 53.900 53.900 54.528 -0.628 RESID 90 (A): CB 18.500 18.500 18.849 -0.349 RESID 90 (A): H 7.850 7.850 7.891 -0.041 RESID 91 (K): N 119.000 119.000 117.794 1.206 RESID 91 (K): HA 4.190 4.190 4.246 -0.056 RESID 91 (K): C 178.400 178.400 178.347 0.053 RESID 91 (K): CA 58.500 58.500 58.202 0.298 RESID 91 (K): CB 32.400 32.400 32.457 -0.057 RESID 91 (K): H 7.680 7.680 8.009 -0.329 RESID 92 (G): N 107.100 107.100 106.400 0.700 RESID 92 (G): C 174.700 174.700 174.084 0.616 RESID 92 (G): CA 46.000 46.000 45.160 0.840 RESID 92 (G): H 8.100 8.100 7.808 0.292 RESID 93 (A): N 123.200 123.200 121.953 1.247 RESID 93 (A): HA 4.300 4.300 4.613 -0.313 RESID 93 (A): C 178.300 178.300 176.834 1.466 RESID 93 (A): CA 53.100 53.100 51.801 1.299 RESID 93 (A): CB 19.000 19.000 18.914 0.086 RESID 93 (A): H 7.900 7.900 7.121 0.779 RESID 94 (L): N 119.800 119.800 118.927 0.873 RESID 94 (L): HA 4.270 4.270 4.274 -0.004 RESID 94 (L): C 177.900 177.900 178.225 -0.325 RESID 94 (L): CA 55.900 55.900 54.474 1.426 RESID 94 (L): CB 42.300 42.300 42.643 -0.343 RESID 94 (L): H 7.940 7.940 7.592 0.348 RESID 95 (E): N 119.900 119.900 118.902 0.998 RESID 95 (E): HA 4.190 4.190 3.732 0.458 RESID 95 (E): C 176.500 176.500 177.274 -0.774 RESID 95 (E): CA 56.900 56.900 58.232 -1.332 RESID 95 (E): CB 30.200 30.200 29.487 0.713 RESID 95 (E): H 8.100 8.100 8.440 -0.340 RESID 96 (H): N 118.900 118.900 118.496 0.404 RESID 96 (H): CA 56.300 56.300 56.322 -0.022 RESID 96 (H): CB 30.300 30.300 28.258 2.042 RESID 96 (H): H 8.190 8.190 7.984 0.206 N HA C CA CB H RESID 3 (S): -1.444 0.217 -0.579 -0.182 0.171 0.932 RESID 4 (T): 3.127 -0.171 -0.280 0.892 -1.173 0.161 RESID 5 (F): -0.730 -0.407 ----- 1.951 -0.198 0.859 RESID 6 (D): 0.149 -0.082 1.097 0.123 -0.044 0.200 RESID 7 (R): 0.989 0.004 0.378 1.062 1.304 0.255 RESID 8 (V): 0.350 -0.261 -0.883 0.387 0.258 0.634 RESID 9 (A): 0.675 -0.179 -0.461 0.326 -0.556 0.637 RESID 10 (T): -2.094 -0.069 -1.021 -0.129 0.155 0.193 RESID 11 (I): -0.560 0.202 1.306 -0.010 0.723 -0.030 RESID 12 (I): 3.271 -0.180 -1.212 1.533 0.404 0.685 RESID 13 (A): -0.435 0.173 0.479 0.800 0.407 0.368 RESID 14 (E): -3.315 0.149 0.108 -0.284 0.324 0.174 RESID 15 (T): 1.194 -0.060 0.494 0.777 -0.016 0.434 RESID 16 (C): -3.730 -0.040 -0.673 0.432 1.439 0.097 RESID 17 (D): -1.467 0.114 0.270 0.069 -0.489 -0.258 RESID 18 (I): 4.565 -0.174 0.855 -0.051 0.901 -0.268 RESID 19 (P): ----- -0.331 2.284 0.211 -0.314 ----- RESID 20 (R): 3.298 -0.153 0.682 0.031 -0.329 0.420 RESID 21 (E): -0.352 0.098 -0.236 0.210 -0.448 1.342 RESID 22 (T): -0.580 0.039 -1.915 -0.576 0.575 0.122 RESID 23 (I): -2.792 -0.156 -0.982 1.544 0.932 0.167 RESID 24 (T): -0.896 0.362 -0.409 0.347 0.250 0.246 RESID 25 (P): ----- -0.108 -0.933 0.320 0.503 ----- RESID 26 (E): -2.114 -0.086 0.752 0.926 0.277 -1.032 RESID 27 (S): 0.809 -0.214 -1.422 2.333 0.289 0.425 RESID 28 (H): 1.588 0.117 2.350 0.130 1.864 2.171 RESID 29 (A): -0.756 -0.180 -2.022 1.043 0.008 1.042 RESID 30 (I): -2.507 -0.052 ----- -0.640 0.115 0.871 RESID 31 (D): 0.746 -0.166 -0.936 0.437 -0.942 0.127 RESID 32 (D): -5.268 0.523 -0.665 -0.837 0.829 0.449 RESID 33 (L): -4.110 0.198 -0.009 -0.286 -0.869 -0.163 RESID 34 (G): 0.568 ----- 0.015 1.571 ----- -0.329 RESID 35 (I): 0.312 -0.071 -0.035 1.459 -1.160 0.375 RESID 36 (D): -1.863 0.185 0.082 -2.679 1.067 0.184 RESID 37 (S): -2.305 -0.316 0.519 0.570 -0.373 -0.252 RESID 38 (L): 0.893 0.099 1.796 -0.190 -0.170 -0.073 RESID 39 (D): 2.503 -0.021 0.391 -0.716 0.828 -0.040 RESID 40 (F): -2.139 -0.402 0.704 1.264 -1.024 0.425 RESID 41 (L): -1.365 0.171 0.729 0.203 -0.422 -0.442 RESID 42 (D): 0.059 0.147 1.090 0.269 -0.711 -0.207 RESID 43 (I): 2.059 -0.201 -0.811 -0.002 -0.132 0.029 RESID 44 (A): 0.881 -0.132 -1.019 1.079 0.458 1.148 RESID 45 (F): -3.224 0.505 1.583 -1.306 -0.484 -0.074 RESID 46 (A): -0.753 0.088 1.584 -0.022 0.994 -0.108 RESID 47 (I): 3.848 0.026 -0.409 0.298 0.369 0.841 RESID 48 (D): 2.872 0.175 1.714 -0.386 -0.400 0.824 RESID 49 (K): -0.569 -0.022 -0.095 0.591 0.638 0.150 RESID 50 (A): -1.057 -0.029 -0.022 0.044 0.637 0.539 RESID 51 (F): -3.544 0.057 0.441 -0.453 1.274 0.529 RESID 52 (G): 4.722 ----- 0.589 2.096 ----- 0.487 RESID 53 (I): -3.045 0.152 -0.975 -0.192 3.033 -0.379 RESID 54 (K): -1.511 -0.128 0.475 -0.975 0.845 -0.298 RESID 55 (L): 4.380 -0.476 0.791 0.721 0.320 2.222 RESID 56 (P): ----- 0.333 -1.335 -0.174 -2.613 ----- RESID 57 (L): -0.696 -0.263 1.520 0.178 0.333 0.168 RESID 58 (E): 1.903 0.022 -0.073 0.552 0.135 0.198 RESID 59 (K): 0.930 0.041 -0.197 -0.302 0.407 0.269 RESID 60 (W): 0.579 -0.662 -1.173 0.023 0.331 0.107 RESID 61 (T): -2.149 -0.424 -0.563 0.215 0.656 0.009 RESID 62 (Q): 1.945 -0.199 -0.735 0.620 0.119 -0.065 RESID 63 (E): -1.795 -0.055 0.851 0.712 0.704 0.213 RESID 64 (V): 0.653 0.058 1.708 -0.393 0.779 0.190 RESID 65 (N): 1.792 -0.005 0.699 0.389 -0.027 0.274 RESID 66 (D): 0.256 -0.020 0.184 1.075 -0.022 0.566 RESID 67 (G): 1.472 ----- -0.763 0.205 ----- 0.566 RESID 68 (K): -0.588 0.019 -1.236 -0.706 0.019 0.038 RESID 69 (A): -0.191 -0.571 -0.158 -0.391 1.131 -0.104 RESID 70 (T): -4.890 -0.007 1.892 -1.047 -1.003 -0.611 RESID 71 (T): -4.695 0.143 2.945 1.532 0.324 0.384 RESID 72 (E): -5.834 -0.490 0.969 1.603 -0.752 0.084 RESID 73 (Q): -2.298 -0.108 -2.887 -0.946 -0.308 -0.617 RESID 74 (Y): 2.086 -0.171 -0.985 -0.304 1.140 -1.612 RESID 75 (F): -9.117 -0.000 3.740 -0.958 -0.880 0.171 RESID 76 (V): 1.045 0.508 3.644 1.532 -2.301 -0.572 RESID 77 (L): 3.862 -0.054 0.040 0.061 0.148 0.170 RESID 78 (K): -2.703 0.298 -0.675 -0.270 -0.417 1.137 RESID 79 (N): 1.978 0.262 -1.400 -1.575 -0.599 -0.603 RESID 80 (L): 2.608 -0.020 0.751 0.700 -0.922 -0.198 RESID 81 (A): -2.096 -0.005 -1.477 0.346 -0.736 0.450 RESID 82 (A): -1.717 0.160 1.035 0.526 -0.358 -0.410 RESID 83 (R): -0.522 0.085 1.257 1.023 2.612 0.725 RESID 84 (I): 1.166 -0.143 -0.292 0.750 0.504 0.254 RESID 85 (D): 0.060 0.189 1.821 0.365 -1.279 0.492 RESID 86 (E): 1.581 0.078 0.337 0.140 -0.208 0.189 RESID 87 (L): 3.027 0.103 1.399 0.604 0.283 0.087 RESID 88 (V): 2.724 -0.103 1.263 0.138 1.132 0.960 RESID 89 (A): 1.180 0.264 1.217 -0.210 -0.376 0.307 RESID 90 (A): 0.012 0.114 -0.834 -0.628 -0.349 -0.041 RESID 91 (K): 1.206 -0.056 0.053 0.298 -0.057 -0.329 RESID 92 (G): 0.700 ----- 0.616 0.840 ----- 0.292 RESID 93 (A): 1.247 -0.313 1.466 1.299 0.086 0.779 RESID 94 (L): 0.873 -0.004 -0.325 1.426 -0.343 0.348 RESID 95 (E): 0.998 0.458 -0.774 -1.332 0.713 -0.340 RESID 96 (H): 0.404 ----- ----- -0.022 2.042 0.206 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 91 Average Difference: 0.150 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 98 Average Difference: -0.005 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.210 ppm Count: 92 Average Difference: -0.202 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 95 Average Difference: -0.254 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 91 Average Difference: -0.151 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 91 Average Difference: -0.230 +/- 0.560 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.301 0.279 RESID 2 (T): C 174.500 174.500 174.241 0.259 RESID 2 (T): CA 61.700 61.700 62.672 -0.972 RESID 2 (T): CB 70.400 70.400 68.677 1.723 RESID 3 (S): N 120.600 120.600 122.598 -1.998 RESID 3 (S): HA 4.770 4.770 4.600 0.170 RESID 3 (S): C 175.100 175.100 176.007 -0.907 RESID 3 (S): CA 58.300 58.300 58.377 -0.077 RESID 3 (S): CB 65.000 65.000 64.788 0.212 RESID 3 (S): H 9.110 9.110 7.929 1.181 RESID 4 (T): N 120.500 120.500 119.202 1.298 RESID 4 (T): HA 4.230 4.230 4.204 0.026 RESID 4 (T): C 176.200 176.200 176.727 -0.527 RESID 4 (T): CA 67.700 67.700 67.654 0.046 RESID 4 (T): CB 67.500 67.500 68.946 -1.446 RESID 4 (T): H 8.900 8.900 8.870 0.030 RESID 5 (F): N 121.100 121.100 120.961 0.139 RESID 5 (F): HA 3.800 3.800 4.167 -0.367 RESID 5 (F): CA 62.700 62.700 61.568 1.132 RESID 5 (F): CB 38.700 38.700 38.897 -0.197 RESID 5 (F): H 9.110 9.110 8.060 1.050 RESID 6 (D): N 119.800 119.800 118.417 1.383 RESID 6 (D): HA 3.840 3.840 3.947 -0.107 RESID 6 (D): C 179.200 179.200 178.292 0.908 RESID 6 (D): CA 57.900 57.900 57.704 0.196 RESID 6 (D): CB 40.900 40.900 40.868 0.032 RESID 6 (D): H 8.110 8.110 8.503 -0.393 RESID 7 (R): N 119.100 119.100 119.173 -0.073 RESID 7 (R): HA 4.070 4.070 3.979 0.091 RESID 7 (R): C 179.400 179.400 178.822 0.578 RESID 7 (R): CA 59.300 59.300 58.637 0.663 RESID 7 (R): CB 31.100 31.100 29.757 1.343 RESID 7 (R): H 8.020 8.020 8.025 -0.005 RESID 8 (V): N 120.600 120.600 119.777 0.823 RESID 8 (V): HA 3.510 3.510 3.790 -0.280 RESID 8 (V): C 176.800 176.800 177.785 -0.985 RESID 8 (V): CA 67.000 67.000 66.620 0.380 RESID 8 (V): CB 31.600 31.600 31.565 0.035 RESID 8 (V): H 8.540 8.540 8.029 0.511 RESID 9 (A): N 122.800 122.800 121.886 0.914 RESID 9 (A): HA 3.670 3.670 3.879 -0.209 RESID 9 (A): C 179.000 179.000 179.374 -0.374 RESID 9 (A): CA 55.800 55.800 55.267 0.533 RESID 9 (A): CB 17.200 17.200 17.755 -0.555 RESID 9 (A): H 8.930 8.930 8.346 0.584 RESID 10 (T): N 114.200 114.200 116.253 -2.053 RESID 10 (T): HA 3.800 3.800 3.985 -0.185 RESID 10 (T): C 175.500 175.500 176.415 -0.915 RESID 10 (T): CA 67.400 67.400 67.960 -0.560 RESID 10 (T): CB 68.900 68.900 68.527 0.373 RESID 10 (T): H 7.790 7.790 7.753 0.037 RESID 11 (I): N 122.000 122.000 121.768 0.232 RESID 11 (I): HA 3.880 3.880 3.612 0.268 RESID 11 (I): C 179.700 179.700 177.983 1.717 RESID 11 (I): CA 65.500 65.500 65.603 -0.103 RESID 11 (I): CB 38.600 38.600 37.694 0.906 RESID 11 (I): H 7.760 7.760 7.611 0.149 RESID 12 (I): N 123.000 123.000 120.014 2.986 RESID 12 (I): HA 3.410 3.410 3.691 -0.281 RESID 12 (I): C 176.800 176.800 177.777 -0.977 RESID 12 (I): CA 67.000 67.000 65.360 1.640 RESID 12 (I): CB 37.900 37.900 37.449 0.452 RESID 12 (I): H 8.760 8.760 8.154 0.606 RESID 13 (A): N 122.500 122.500 122.780 -0.280 RESID 13 (A): HA 4.270 4.270 4.019 0.251 RESID 13 (A): C 180.700 180.700 180.184 0.516 RESID 13 (A): CA 55.900 55.900 55.447 0.453 RESID 13 (A): CB 18.600 18.600 18.119 0.481 RESID 13 (A): H 8.430 8.430 8.023 0.407 RESID 14 (E): N 114.400 114.400 117.172 -2.772 RESID 14 (E): HA 4.190 4.190 4.125 0.065 RESID 14 (E): C 179.100 179.100 178.868 0.232 RESID 14 (E): CA 58.400 58.400 58.364 0.036 RESID 14 (E): CB 30.000 30.000 29.208 0.792 RESID 14 (E): H 8.290 8.290 8.261 0.029 RESID 15 (T): N 115.300 115.300 115.021 0.279 RESID 15 (T): HA 4.080 4.080 4.168 -0.088 RESID 15 (T): C 176.200 176.200 176.103 0.097 RESID 15 (T): CA 66.500 66.500 65.624 0.876 RESID 15 (T): CB 69.400 69.400 69.428 -0.028 RESID 15 (T): H 8.400 8.400 7.775 0.625 RESID 16 (C): N 116.000 116.000 118.885 -2.885 RESID 16 (C): HA 4.570 4.570 4.539 0.031 RESID 16 (C): C 173.700 173.700 174.100 -0.400 RESID 16 (C): CA 59.200 59.200 59.489 -0.289 RESID 16 (C): CB 29.600 29.600 28.380 1.220 RESID 16 (C): H 8.150 8.150 8.121 0.029 RESID 17 (D): N 119.800 119.800 120.635 -0.835 RESID 17 (D): HA 4.410 4.410 4.345 0.065 RESID 17 (D): C 174.700 174.700 174.748 -0.048 RESID 17 (D): CA 55.200 55.200 55.341 -0.141 RESID 17 (D): CB 38.900 38.900 39.429 -0.529 RESID 17 (D): H 7.730 7.730 8.069 -0.339 RESID 18 (I): N 119.100 119.100 116.506 2.594 RESID 18 (I): HA 4.590 4.590 4.698 -0.108 RESID 18 (I): C 174.200 174.200 173.414 0.786 RESID 18 (I): CA 57.800 57.800 57.836 -0.035 RESID 18 (I): CB 42.000 42.000 41.346 0.654 RESID 18 (I): H 7.420 7.420 7.695 -0.275 RESID 19 (P): HA 4.370 4.370 4.662 -0.292 RESID 19 (P): C 179.400 179.400 177.476 1.924 RESID 19 (P): CA 63.100 63.100 62.843 0.257 RESID 19 (P): CB 32.100 32.100 32.406 -0.306 RESID 20 (R): N 129.000 129.000 125.504 3.496 RESID 20 (R): HA 3.860 3.860 4.010 -0.150 RESID 20 (R): C 178.500 178.500 177.152 1.348 RESID 20 (R): CA 58.800 58.800 58.314 0.486 RESID 20 (R): CB 29.500 29.500 29.440 0.060 RESID 20 (R): H 9.150 9.150 8.688 0.462 RESID 21 (E): N 117.300 117.300 116.481 0.819 RESID 21 (E): HA 4.300 4.300 4.338 -0.038 RESID 21 (E): C 177.200 177.200 177.101 0.099 RESID 21 (E): CA 58.600 58.600 57.453 1.147 RESID 21 (E): CB 28.500 28.500 28.790 -0.290 RESID 21 (E): H 9.830 9.830 8.485 1.345 RESID 22 (T): N 110.100 110.100 111.376 -1.276 RESID 22 (T): HA 4.340 4.340 4.371 -0.031 RESID 22 (T): C 173.000 173.000 175.127 -2.127 RESID 22 (T): CA 62.300 62.300 62.499 -0.199 RESID 22 (T): CB 70.000 70.000 69.608 0.392 RESID 22 (T): H 7.780 7.780 7.667 0.114 RESID 23 (I): N 122.500 122.500 125.378 -2.878 RESID 23 (I): HA 4.000 4.000 4.149 -0.149 RESID 23 (I): C 174.700 174.700 176.129 -1.429 RESID 23 (I): CA 62.600 62.600 60.664 1.936 RESID 23 (I): CB 38.500 38.500 37.120 1.380 RESID 23 (I): H 7.590 7.590 7.176 0.414 RESID 24 (T): N 118.700 118.700 120.632 -1.932 RESID 24 (T): HA 5.290 5.290 4.712 0.578 RESID 24 (T): C 174.300 174.300 175.083 -0.783 RESID 24 (T): CA 59.000 59.000 59.848 -0.848 RESID 24 (T): CB 69.800 69.800 68.929 0.871 RESID 24 (T): H 8.620 8.620 8.357 0.263 RESID 25 (P): HA 3.770 3.770 3.985 -0.215 RESID 25 (P): C 176.200 176.200 177.188 -0.988 RESID 25 (P): CA 64.900 64.900 64.655 0.245 RESID 25 (P): CB 31.800 31.800 31.384 0.416 RESID 26 (E): N 110.800 110.800 114.026 -3.226 RESID 26 (E): HA 4.170 4.170 4.319 -0.149 RESID 26 (E): C 176.900 176.900 176.117 0.783 RESID 26 (E): CA 56.300 56.300 55.254 1.046 RESID 26 (E): CB 29.500 29.500 28.773 0.727 RESID 26 (E): H 7.380 7.380 8.481 -1.101 RESID 27 (S): N 118.100 118.100 118.006 0.094 RESID 27 (S): HA 4.300 4.300 4.437 -0.137 RESID 27 (S): C 172.100 172.100 173.740 -1.640 RESID 27 (S): CA 61.000 61.000 59.558 1.442 RESID 27 (S): CB 64.200 64.200 63.809 0.391 RESID 27 (S): H 8.050 8.050 7.572 0.478 RESID 28 (H): N 128.100 128.100 127.071 1.029 RESID 28 (H): HA 4.740 4.740 4.841 -0.101 RESID 28 (H): C 178.200 178.200 175.874 2.326 RESID 28 (H): CA 56.300 56.300 56.256 0.044 RESID 28 (H): CB 32.600 32.600 30.911 1.689 RESID 28 (H): H 10.680 10.680 9.019 1.661 RESID 29 (A): N 130.100 130.100 131.888 -1.788 RESID 29 (A): HA 3.950 3.950 4.005 -0.055 RESID 29 (A): C 175.700 175.700 178.485 -2.785 RESID 29 (A): CA 55.900 55.900 55.755 0.145 RESID 29 (A): CB 18.800 18.800 18.694 0.106 RESID 29 (A): H 9.290 9.290 8.693 0.597 RESID 30 (I): N 113.300 113.300 115.731 -2.431 RESID 30 (I): HA 4.210 4.210 4.409 -0.199 RESID 30 (I): CA 62.900 62.900 63.728 -0.828 RESID 30 (I): CB 39.100 39.100 38.781 0.319 RESID 30 (I): H 8.550 8.550 8.035 0.515 RESID 31 (D): N 120.600 120.600 119.028 1.572 RESID 31 (D): HA 4.180 4.180 4.375 -0.195 RESID 31 (D): C 177.200 177.200 177.503 -0.303 RESID 31 (D): CA 57.500 57.500 56.919 0.581 RESID 31 (D): CB 40.000 40.000 41.011 -1.010 RESID 31 (D): H 8.480 8.480 8.133 0.347 RESID 32 (D): N 114.200 114.200 119.227 -5.027 RESID 32 (D): HA 5.060 5.060 4.642 0.418 RESID 32 (D): C 177.500 177.500 178.214 -0.714 RESID 32 (D): CA 56.000 56.000 55.907 0.093 RESID 32 (D): CB 42.200 42.200 42.004 0.196 RESID 32 (D): H 8.460 8.460 7.913 0.547 RESID 33 (L): N 113.800 113.800 118.986 -5.186 RESID 33 (L): HA 4.470 4.470 4.299 0.171 RESID 33 (L): C 177.400 177.400 177.392 0.008 RESID 33 (L): CA 54.900 54.900 55.530 -0.630 RESID 33 (L): CB 41.200 41.200 42.507 -1.307 RESID 33 (L): H 7.220 7.220 8.174 -0.954 RESID 34 (G): N 107.000 107.000 106.797 0.203 RESID 34 (G): C 174.500 174.500 174.631 -0.131 RESID 34 (G): CA 46.900 46.900 45.540 1.360 RESID 34 (G): H 7.320 7.320 7.740 -0.420 RESID 35 (I): N 121.100 121.100 121.444 -0.344 RESID 35 (I): HA 4.070 4.070 4.103 -0.033 RESID 35 (I): C 175.300 175.300 175.624 -0.324 RESID 35 (I): CA 62.000 62.000 60.954 1.046 RESID 35 (I): CB 37.600 37.600 38.566 -0.966 RESID 35 (I): H 7.880 7.880 7.729 0.151 RESID 36 (D): N 127.300 127.300 129.435 -2.135 RESID 36 (D): HA 4.810 4.810 4.530 0.280 RESID 36 (D): C 177.100 177.100 176.424 0.676 RESID 36 (D): CA 52.600 52.600 55.672 -3.072 RESID 36 (D): CB 42.600 42.600 41.385 1.216 RESID 36 (D): H 8.790 8.790 8.710 0.080 RESID 37 (S): N 114.200 114.200 116.982 -2.782 RESID 37 (S): HA 4.070 4.070 4.184 -0.114 RESID 37 (S): C 176.900 176.900 175.826 1.074 RESID 37 (S): CA 62.100 62.100 62.127 -0.027 RESID 37 (S): CB 62.800 62.800 63.176 -0.376 RESID 37 (S): H 8.370 8.370 8.592 -0.222 RESID 38 (L): N 122.800 122.800 117.194 5.606 RESID 38 (L): HA 4.230 4.230 4.427 -0.197 RESID 38 (L): C 180.100 180.100 178.136 1.964 RESID 38 (L): CA 57.800 57.800 57.548 0.252 RESID 38 (L): CB 41.000 41.000 41.023 -0.023 RESID 38 (L): H 7.970 7.970 7.834 0.136 RESID 39 (D): N 121.500 121.500 119.237 2.263 RESID 39 (D): HA 4.450 4.450 4.434 0.016 RESID 39 (D): C 179.000 179.000 178.312 0.688 RESID 39 (D): CA 57.000 57.000 57.200 -0.200 RESID 39 (D): CB 41.200 41.200 40.875 0.325 RESID 39 (D): H 8.350 8.350 8.184 0.166 RESID 40 (F): N 118.800 118.800 120.944 -2.144 RESID 40 (F): HA 4.070 4.070 4.296 -0.226 RESID 40 (F): C 177.500 177.500 177.053 0.447 RESID 40 (F): CA 61.800 61.800 60.139 1.661 RESID 40 (F): CB 38.400 38.400 39.229 -0.829 RESID 40 (F): H 8.600 8.600 8.210 0.390 RESID 41 (L): N 118.900 118.900 119.292 -0.392 RESID 41 (L): HA 3.980 3.980 3.778 0.202 RESID 41 (L): C 179.300 179.300 178.618 0.682 RESID 41 (L): CA 58.400 58.400 58.186 0.214 RESID 41 (L): CB 41.000 41.000 41.107 -0.107 RESID 41 (L): H 7.610 7.610 7.809 -0.199 RESID 42 (D): N 119.600 119.600 118.791 0.809 RESID 42 (D): HA 4.590 4.590 4.362 0.228 RESID 42 (D): C 179.800 179.800 178.635 1.165 RESID 42 (D): CA 57.600 57.600 57.223 0.377 RESID 42 (D): CB 40.300 40.300 40.948 -0.648 RESID 42 (D): H 7.350 7.350 7.611 -0.261 RESID 43 (I): N 122.500 122.500 120.868 1.632 RESID 43 (I): HA 3.520 3.520 3.790 -0.270 RESID 43 (I): C 177.100 177.100 177.951 -0.851 RESID 43 (I): CA 65.200 65.200 64.920 0.280 RESID 43 (I): CB 37.900 37.900 37.815 0.085 RESID 43 (I): H 8.080 8.080 7.431 0.649 RESID 44 (A): N 122.500 122.500 121.949 0.551 RESID 44 (A): HA 3.860 3.860 3.972 -0.112 RESID 44 (A): C 178.500 178.500 179.375 -0.875 RESID 44 (A): CA 55.700 55.700 54.733 0.967 RESID 44 (A): CB 18.300 18.300 17.831 0.469 RESID 44 (A): H 8.840 8.840 7.835 1.005 RESID 45 (F): N 117.300 117.300 121.031 -3.731 RESID 45 (F): HA 4.500 4.500 4.405 0.095 RESID 45 (F): C 178.300 178.300 177.260 1.040 RESID 45 (F): CA 60.600 60.600 61.287 -0.687 RESID 45 (F): CB 38.700 38.700 39.093 -0.393 RESID 45 (F): H 8.100 8.100 8.061 0.039 RESID 46 (A): N 121.500 121.500 121.915 -0.415 RESID 46 (A): HA 4.170 4.170 4.015 0.155 RESID 46 (A): C 181.400 181.400 179.830 1.570 RESID 46 (A): CA 55.000 55.000 54.885 0.115 RESID 46 (A): CB 19.200 19.200 18.231 0.969 RESID 46 (A): H 7.770 7.770 7.885 -0.115 RESID 47 (I): N 122.800 122.800 119.210 3.590 RESID 47 (I): HA 3.780 3.780 3.720 0.060 RESID 47 (I): C 177.000 177.000 177.390 -0.390 RESID 47 (I): CA 66.000 66.000 65.612 0.388 RESID 47 (I): CB 38.000 38.000 37.931 0.069 RESID 47 (I): H 8.970 8.970 8.059 0.911 RESID 48 (D): N 123.700 123.700 119.809 3.891 RESID 48 (D): HA 4.370 4.370 4.338 0.032 RESID 48 (D): C 180.200 180.200 178.393 1.807 RESID 48 (D): CA 57.700 57.700 57.542 0.158 RESID 48 (D): CB 40.300 40.300 40.221 0.079 RESID 48 (D): H 8.960 8.960 8.435 0.525 RESID 49 (K): N 117.500 117.500 118.569 -1.069 RESID 49 (K): HA 4.020 4.020 4.123 -0.103 RESID 49 (K): C 178.800 178.800 178.288 0.512 RESID 49 (K): CA 58.600 58.600 58.123 0.477 RESID 49 (K): CB 32.600 32.600 32.322 0.278 RESID 49 (K): H 7.600 7.600 7.385 0.215 RESID 50 (A): N 120.900 120.900 122.161 -1.261 RESID 50 (A): HA 4.030 4.030 4.091 -0.061 RESID 50 (A): C 179.400 179.400 179.100 0.300 RESID 50 (A): CA 54.600 54.600 54.361 0.239 RESID 50 (A): CB 19.100 19.100 18.645 0.455 RESID 50 (A): H 8.150 8.150 7.495 0.655 RESID 51 (F): N 111.500 111.500 115.003 -3.503 RESID 51 (F): HA 4.540 4.540 4.418 0.122 RESID 51 (F): C 176.200 176.200 175.819 0.381 RESID 51 (F): CA 58.400 58.400 59.061 -0.661 RESID 51 (F): CB 40.500 40.500 39.821 0.679 RESID 51 (F): H 8.630 8.630 8.093 0.537 RESID 52 (G): N 111.900 111.900 107.219 4.681 RESID 52 (G): C 174.900 174.900 174.369 0.531 RESID 52 (G): CA 47.500 47.500 45.432 2.068 RESID 52 (G): H 8.160 8.160 7.658 0.502 RESID 53 (I): N 110.700 110.700 113.926 -3.226 RESID 53 (I): HA 4.670 4.670 4.581 0.089 RESID 53 (I): C 173.500 173.500 174.297 -0.797 RESID 53 (I): CA 58.600 58.600 58.644 -0.044 RESID 53 (I): CB 42.900 42.900 40.318 2.582 RESID 53 (I): H 7.460 7.460 8.026 -0.566 RESID 54 (K): N 119.700 119.700 121.616 -1.916 RESID 54 (K): HA 4.610 4.610 4.465 0.145 RESID 54 (K): C 175.900 175.900 175.245 0.655 RESID 54 (K): CA 53.300 53.300 54.830 -1.530 RESID 54 (K): CB 33.000 33.000 32.498 0.502 RESID 54 (K): H 7.970 7.970 8.372 -0.402 RESID 55 (L): N 130.500 130.500 125.570 4.930 RESID 55 (L): HA 3.850 3.850 4.320 -0.470 RESID 55 (L): C 177.200 177.200 176.405 0.795 RESID 55 (L): CA 53.300 53.300 52.372 0.928 RESID 55 (L): CB 42.000 42.000 41.699 0.301 RESID 55 (L): H 10.560 10.560 8.570 1.990 RESID 56 (P): HA 4.600 4.600 4.267 0.333 RESID 56 (P): C 174.600 174.600 175.966 -1.366 RESID 56 (P): CA 61.500 61.500 61.880 -0.381 RESID 56 (P): CB 27.400 27.400 30.123 -2.723 RESID 57 (L): N 121.500 121.500 122.281 -0.781 RESID 57 (L): HA 3.410 3.410 3.664 -0.254 RESID 57 (L): C 179.100 179.100 177.676 1.424 RESID 57 (L): CA 58.200 58.200 57.953 0.247 RESID 57 (L): CB 42.100 42.100 41.805 0.295 RESID 57 (L): H 7.470 7.470 7.501 -0.031 RESID 58 (E): N 119.100 119.100 117.789 1.311 RESID 58 (E): HA 3.980 3.980 3.978 0.002 RESID 58 (E): C 178.500 178.500 178.261 0.239 RESID 58 (E): CA 59.900 59.900 59.457 0.443 RESID 58 (E): CB 28.700 28.700 28.590 0.110 RESID 58 (E): H 8.840 8.840 8.548 0.292 RESID 59 (K): N 121.900 121.900 120.696 1.204 RESID 59 (K): HA 4.100 4.100 4.121 -0.021 RESID 59 (K): C 178.700 178.700 178.545 0.155 RESID 59 (K): CA 58.900 58.900 58.304 0.596 RESID 59 (K): CB 32.200 32.200 31.606 0.594 RESID 59 (K): H 7.420 7.420 7.894 -0.474 RESID 60 (W): N 119.900 119.900 118.940 0.960 RESID 60 (W): HA 4.200 4.200 4.201 -0.001 RESID 60 (W): C 178.300 178.300 178.927 -0.627 RESID 60 (W): CA 57.700 57.700 58.721 -1.020 RESID 60 (W): CB 28.600 28.600 27.983 0.617 RESID 60 (W): H 8.120 8.120 8.066 0.054 RESID 61 (T): N 113.100 113.100 115.800 -2.700 RESID 61 (T): HA 3.870 3.870 4.227 -0.357 RESID 61 (T): C 176.300 176.300 176.834 -0.534 RESID 61 (T): CA 67.100 67.100 67.600 -0.500 RESID 61 (T): CB 68.900 68.900 68.616 0.284 RESID 61 (T): H 8.430 8.430 8.375 0.055 RESID 62 (Q): N 122.300 122.300 121.622 0.678 RESID 62 (Q): HA 4.040 4.040 4.018 0.022 RESID 62 (Q): C 177.900 177.900 178.105 -0.205 RESID 62 (Q): CA 59.000 59.000 59.343 -0.343 RESID 62 (Q): CB 28.100 28.100 28.688 -0.588 RESID 62 (Q): H 7.820 7.820 8.004 -0.184 RESID 63 (E): N 119.000 119.000 119.801 -0.801 RESID 63 (E): HA 4.070 4.070 4.109 -0.039 RESID 63 (E): C 180.000 180.000 179.639 0.361 RESID 63 (E): CA 60.200 60.200 59.138 1.062 RESID 63 (E): CB 30.400 30.400 29.701 0.699 RESID 63 (E): H 8.420 8.420 7.901 0.519 RESID 64 (V): N 119.600 119.600 120.490 -0.890 RESID 64 (V): HA 4.120 4.120 3.997 0.123 RESID 64 (V): C 180.600 180.600 178.416 2.184 RESID 64 (V): CA 65.400 65.400 66.414 -1.014 RESID 64 (V): CB 31.900 31.900 31.646 0.254 RESID 64 (V): H 8.160 8.160 8.445 -0.285 RESID 65 (N): N 121.600 121.600 118.239 3.361 RESID 65 (N): HA 4.510 4.510 4.623 -0.113 RESID 65 (N): C 177.300 177.300 176.187 1.113 RESID 65 (N): CA 56.300 56.300 55.573 0.727 RESID 65 (N): CB 38.100 38.100 38.468 -0.368 RESID 65 (N): H 8.510 8.510 8.051 0.459 RESID 66 (D): N 117.800 117.800 118.760 -0.960 RESID 66 (D): HA 4.740 4.740 4.761 -0.021 RESID 66 (D): C 177.000 177.000 176.694 0.306 RESID 66 (D): CA 54.800 54.800 53.389 1.411 RESID 66 (D): CB 41.300 41.300 41.303 -0.003 RESID 66 (D): H 8.460 8.460 7.754 0.706 RESID 67 (G): N 108.600 108.600 107.588 1.012 RESID 67 (G): C 174.800 174.800 175.530 -0.730 RESID 67 (G): CA 46.000 46.000 46.265 -0.265 RESID 67 (G): H 8.100 8.100 7.715 0.385 RESID 68 (K): N 118.800 118.800 119.874 -1.074 RESID 68 (K): HA 4.310 4.310 4.228 0.082 RESID 68 (K): C 175.100 175.100 176.532 -1.432 RESID 68 (K): CA 56.400 56.400 57.459 -1.059 RESID 68 (K): CB 33.500 33.500 33.354 0.146 RESID 68 (K): H 8.410 8.410 8.188 0.222 RESID 69 (A): N 120.400 120.400 119.998 0.402 RESID 69 (A): HA 4.610 4.610 4.748 -0.138 RESID 69 (A): C 175.900 175.900 175.748 0.152 RESID 69 (A): CA 50.500 50.500 50.622 -0.122 RESID 69 (A): CB 24.000 24.000 21.720 2.280 RESID 69 (A): H 7.510 7.510 7.764 -0.254 RESID 70 (T): N 109.800 109.800 111.566 -1.766 RESID 70 (T): HA 4.750 4.750 4.773 -0.023 RESID 70 (T): C 175.600 175.600 176.071 -0.471 RESID 70 (T): CA 59.600 59.600 60.069 -0.469 RESID 70 (T): CB 70.700 70.700 71.141 -0.441 RESID 70 (T): H 7.960 7.960 8.353 -0.393 RESID 71 (T): N 111.400 111.400 113.840 -2.440 RESID 71 (T): HA 4.110 4.110 4.324 -0.214 RESID 71 (T): C 177.500 177.500 176.695 0.805 RESID 71 (T): CA 65.100 65.100 66.045 -0.945 RESID 71 (T): CB 68.900 68.900 68.810 0.090 RESID 71 (T): H 9.000 9.000 8.587 0.413 RESID 72 (E): N 122.100 122.100 121.683 0.417 RESID 72 (E): HA 3.860 3.860 4.034 -0.174 RESID 72 (E): C 177.500 177.500 178.761 -1.261 RESID 72 (E): CA 59.900 59.900 59.460 0.440 RESID 72 (E): CB 29.000 29.000 28.114 0.886 RESID 72 (E): H 8.820 8.820 9.126 -0.306 RESID 73 (Q): N 116.800 116.800 117.715 -0.915 RESID 73 (Q): HA 3.630 3.630 3.784 -0.154 RESID 73 (Q): C 174.000 174.000 176.852 -2.852 RESID 73 (Q): CA 58.000 58.000 58.102 -0.102 RESID 73 (Q): CB 28.600 28.600 28.609 -0.009 RESID 73 (Q): H 7.300 7.300 7.744 -0.444 RESID 74 (Y): N 112.700 112.700 112.670 0.030 RESID 74 (Y): HA 4.080 4.080 4.122 -0.042 RESID 74 (Y): C 173.900 173.900 175.502 -1.602 RESID 74 (Y): CA 56.800 56.800 58.115 -1.315 RESID 74 (Y): CB 40.300 40.300 39.930 0.370 RESID 74 (Y): H 6.310 6.310 7.460 -1.150 RESID 75 (F): N 107.900 107.900 117.343 -9.443 RESID 75 (F): HA 4.660 4.660 4.501 0.159 RESID 75 (F): C 177.900 177.900 174.074 3.826 RESID 75 (F): CA 57.400 57.400 57.817 -0.417 RESID 75 (F): CB 39.700 39.700 38.950 0.750 RESID 75 (F): H 7.760 7.760 7.717 0.043 RESID 76 (V): N 120.700 120.700 119.654 1.046 RESID 76 (V): HA 4.770 4.770 4.610 0.160 RESID 76 (V): C 180.000 180.000 176.394 3.606 RESID 76 (V): CA 62.900 62.900 60.410 2.490 RESID 76 (V): CB 31.200 31.200 34.410 -3.210 RESID 76 (V): H 7.010 7.010 7.530 -0.520 RESID 77 (L): N 131.600 131.600 127.933 3.667 RESID 77 (L): HA 4.030 4.030 4.110 -0.080 RESID 77 (L): C 179.000 179.000 178.975 0.025 RESID 77 (L): CA 59.100 59.100 58.836 0.264 RESID 77 (L): CB 41.000 41.000 41.005 -0.005 RESID 77 (L): H 8.880 8.880 8.798 0.082 RESID 78 (K): N 116.600 116.600 118.511 -1.911 RESID 78 (K): HA 4.210 4.210 3.943 0.267 RESID 78 (K): C 178.000 178.000 178.867 -0.867 RESID 78 (K): CA 59.100 59.100 59.253 -0.153 RESID 78 (K): CB 31.100 31.100 31.673 -0.573 RESID 78 (K): H 9.540 9.540 8.394 1.146 RESID 79 (N): N 121.400 121.400 119.135 2.265 RESID 79 (N): HA 4.650 4.650 4.513 0.137 RESID 79 (N): C 176.200 176.200 177.185 -0.985 RESID 79 (N): CA 54.600 54.600 54.950 -0.350 RESID 79 (N): CB 37.200 37.200 38.169 -0.969 RESID 79 (N): H 7.350 7.350 7.674 -0.324 RESID 80 (L): N 124.300 124.300 123.068 1.232 RESID 80 (L): HA 4.030 4.030 4.003 0.027 RESID 80 (L): C 178.700 178.700 177.974 0.726 RESID 80 (L): CA 58.800 58.800 58.058 0.742 RESID 80 (L): CB 40.800 40.800 41.784 -0.984 RESID 80 (L): H 8.260 8.260 8.548 -0.288 RESID 81 (A): N 118.100 118.100 119.762 -1.662 RESID 81 (A): HA 3.870 3.870 3.954 -0.084 RESID 81 (A): C 177.600 177.600 179.025 -1.425 RESID 81 (A): CA 55.200 55.200 54.576 0.624 RESID 81 (A): CB 17.300 17.300 18.027 -0.727 RESID 81 (A): H 8.580 8.580 8.099 0.481 RESID 82 (A): N 119.700 119.700 122.326 -2.626 RESID 82 (A): HA 4.210 4.210 4.011 0.199 RESID 82 (A): C 180.700 180.700 179.636 1.064 RESID 82 (A): CA 55.400 55.400 54.999 0.401 RESID 82 (A): CB 17.900 17.900 18.172 -0.272 RESID 82 (A): H 7.230 7.230 7.547 -0.317 RESID 83 (R): N 118.300 118.300 118.359 -0.059 RESID 83 (R): HA 4.340 4.340 4.295 0.045 RESID 83 (R): C 180.500 180.500 179.299 1.201 RESID 83 (R): CA 58.500 58.500 57.666 0.834 RESID 83 (R): CB 31.900 31.900 29.432 2.468 RESID 83 (R): H 8.520 8.520 7.748 0.772 RESID 84 (I): N 121.300 121.300 120.387 0.913 RESID 84 (I): HA 3.380 3.380 3.590 -0.210 RESID 84 (I): C 177.300 177.300 177.560 -0.260 RESID 84 (I): CA 66.200 66.200 65.540 0.660 RESID 84 (I): CB 37.700 37.700 37.362 0.338 RESID 84 (I): H 8.350 8.350 8.228 0.122 RESID 85 (D): N 120.200 120.200 119.775 0.425 RESID 85 (D): HA 4.410 4.410 4.266 0.144 RESID 85 (D): C 180.200 180.200 178.397 1.803 RESID 85 (D): CA 58.000 58.000 57.561 0.439 RESID 85 (D): CB 39.500 39.500 40.789 -1.290 RESID 85 (D): H 8.330 8.330 7.880 0.450 RESID 86 (E): N 121.100 121.100 119.953 1.147 RESID 86 (E): HA 4.120 4.120 4.003 0.117 RESID 86 (E): C 179.800 179.800 179.388 0.412 RESID 86 (E): CA 59.300 59.300 59.389 -0.089 RESID 86 (E): CB 29.500 29.500 29.697 -0.197 RESID 86 (E): H 8.060 8.060 7.979 0.081 RESID 87 (L): N 122.700 122.700 119.515 3.185 RESID 87 (L): HA 4.200 4.200 4.043 0.157 RESID 87 (L): C 180.500 180.500 178.993 1.507 RESID 87 (L): CA 58.200 58.200 57.718 0.482 RESID 87 (L): CB 42.100 42.100 41.844 0.256 RESID 87 (L): H 8.090 8.090 7.646 0.444 RESID 88 (V): N 122.800 122.800 119.744 3.056 RESID 88 (V): HA 3.540 3.540 3.661 -0.121 RESID 88 (V): C 179.200 179.200 178.215 0.985 RESID 88 (V): CA 66.800 66.800 66.761 0.039 RESID 88 (V): CB 32.300 32.300 31.084 1.216 RESID 88 (V): H 9.030 9.030 8.074 0.956 RESID 89 (A): N 123.000 123.000 121.380 1.620 RESID 89 (A): HA 4.220 4.220 4.015 0.205 RESID 89 (A): C 180.000 180.000 179.487 0.513 RESID 89 (A): CA 54.700 54.700 55.249 -0.549 RESID 89 (A): CB 18.000 18.000 18.010 -0.010 RESID 89 (A): H 8.180 8.180 8.092 0.088 RESID 90 (A): N 120.100 120.100 120.478 -0.378 RESID 90 (A): HA 4.270 4.270 4.112 0.158 RESID 90 (A): C 179.200 179.200 179.652 -0.452 RESID 90 (A): CA 53.900 53.900 54.953 -1.053 RESID 90 (A): CB 18.500 18.500 18.729 -0.229 RESID 90 (A): H 7.850 7.850 7.700 0.150 RESID 91 (K): N 119.000 119.000 117.771 1.229 RESID 91 (K): HA 4.190 4.190 4.264 -0.074 RESID 91 (K): C 178.400 178.400 179.041 -0.641 RESID 91 (K): CA 58.500 58.500 58.193 0.307 RESID 91 (K): CB 32.400 32.400 32.149 0.251 RESID 91 (K): H 7.680 7.680 8.190 -0.510 RESID 92 (G): N 107.100 107.100 107.453 -0.353 RESID 92 (G): C 174.700 174.700 175.759 -1.059 RESID 92 (G): CA 46.000 46.000 46.614 -0.614 RESID 92 (G): H 8.100 8.100 8.427 -0.327 RESID 93 (A): N 123.200 123.200 124.383 -1.183 RESID 93 (A): HA 4.300 4.300 4.163 0.137 RESID 93 (A): C 178.300 178.300 178.986 -0.686 RESID 93 (A): CA 53.100 53.100 54.511 -1.411 RESID 93 (A): CB 19.000 19.000 18.610 0.390 RESID 93 (A): H 7.900 7.900 7.523 0.377 RESID 94 (L): N 119.800 119.800 117.573 2.227 RESID 94 (L): HA 4.270 4.270 4.188 0.082 RESID 94 (L): C 177.900 177.900 178.675 -0.775 RESID 94 (L): CA 55.900 55.900 57.159 -1.259 RESID 94 (L): CB 42.300 42.300 41.883 0.417 RESID 94 (L): H 7.940 7.940 7.383 0.557 RESID 95 (E): N 119.900 119.900 116.630 3.270 RESID 95 (E): HA 4.190 4.190 4.179 0.011 RESID 95 (E): C 176.500 176.500 177.744 -1.244 RESID 95 (E): CA 56.900 56.900 58.509 -1.609 RESID 95 (E): CB 30.200 30.200 30.350 -0.150 RESID 95 (E): H 8.100 8.100 8.127 -0.027 RESID 96 (H): N 118.900 118.900 116.438 2.462 RESID 96 (H): CA 56.300 56.300 58.290 -1.990 RESID 96 (H): CB 30.300 30.300 28.696 1.604 RESID 96 (H): H 8.190 8.190 7.942 0.248 N HA C CA CB H RESID 3 (S): -1.998 0.170 -0.907 -0.077 0.212 1.181 RESID 4 (T): 1.298 0.026 -0.527 0.046 -1.446 0.030 RESID 5 (F): 0.139 -0.367 ----- 1.132 -0.197 1.050 RESID 6 (D): 1.383 -0.107 0.908 0.196 0.032 -0.393 RESID 7 (R): -0.073 0.091 0.578 0.663 1.343 -0.005 RESID 8 (V): 0.823 -0.280 -0.985 0.380 0.035 0.511 RESID 9 (A): 0.914 -0.209 -0.374 0.533 -0.555 0.584 RESID 10 (T): -2.053 -0.185 -0.915 -0.560 0.373 0.037 RESID 11 (I): 0.232 0.268 1.717 -0.103 0.906 0.149 RESID 12 (I): 2.986 -0.281 -0.977 1.640 0.452 0.606 RESID 13 (A): -0.280 0.251 0.516 0.453 0.481 0.407 RESID 14 (E): -2.772 0.065 0.232 0.036 0.792 0.029 RESID 15 (T): 0.279 -0.088 0.097 0.876 -0.028 0.625 RESID 16 (C): -2.885 0.031 -0.400 -0.289 1.220 0.029 RESID 17 (D): -0.835 0.065 -0.048 -0.141 -0.529 -0.339 RESID 18 (I): 2.594 -0.108 0.786 -0.035 0.654 -0.275 RESID 19 (P): ----- -0.292 1.924 0.257 -0.306 ----- RESID 20 (R): 3.496 -0.150 1.348 0.486 0.060 0.462 RESID 21 (E): 0.819 -0.038 0.099 1.147 -0.290 1.345 RESID 22 (T): -1.276 -0.031 -2.127 -0.199 0.392 0.114 RESID 23 (I): -2.878 -0.149 -1.429 1.936 1.380 0.414 RESID 24 (T): -1.932 0.578 -0.783 -0.848 0.871 0.263 RESID 25 (P): ----- -0.215 -0.988 0.245 0.416 ----- RESID 26 (E): -3.226 -0.149 0.783 1.046 0.727 -1.101 RESID 27 (S): 0.094 -0.137 -1.640 1.442 0.391 0.478 RESID 28 (H): 1.029 -0.101 2.326 0.044 1.689 1.661 RESID 29 (A): -1.788 -0.055 -2.785 0.145 0.106 0.597 RESID 30 (I): -2.431 -0.199 ----- -0.828 0.319 0.515 RESID 31 (D): 1.572 -0.195 -0.303 0.581 -1.010 0.347 RESID 32 (D): -5.027 0.418 -0.714 0.093 0.196 0.547 RESID 33 (L): -5.186 0.171 0.008 -0.630 -1.307 -0.954 RESID 34 (G): 0.203 ----- -0.131 1.360 ----- -0.420 RESID 35 (I): -0.344 -0.033 -0.324 1.046 -0.966 0.151 RESID 36 (D): -2.135 0.280 0.676 -3.072 1.216 0.080 RESID 37 (S): -2.782 -0.114 1.074 -0.027 -0.376 -0.222 RESID 38 (L): 5.606 -0.197 1.964 0.252 -0.023 0.136 RESID 39 (D): 2.263 0.016 0.688 -0.200 0.325 0.166 RESID 40 (F): -2.144 -0.226 0.447 1.661 -0.829 0.390 RESID 41 (L): -0.392 0.202 0.682 0.214 -0.107 -0.199 RESID 42 (D): 0.809 0.228 1.165 0.377 -0.648 -0.261 RESID 43 (I): 1.632 -0.270 -0.851 0.280 0.085 0.649 RESID 44 (A): 0.551 -0.112 -0.875 0.967 0.469 1.005 RESID 45 (F): -3.731 0.095 1.040 -0.687 -0.393 0.039 RESID 46 (A): -0.415 0.155 1.570 0.115 0.969 -0.115 RESID 47 (I): 3.590 0.060 -0.390 0.388 0.069 0.911 RESID 48 (D): 3.891 0.032 1.807 0.158 0.079 0.525 RESID 49 (K): -1.069 -0.103 0.512 0.477 0.278 0.215 RESID 50 (A): -1.261 -0.061 0.300 0.239 0.455 0.655 RESID 51 (F): -3.503 0.122 0.381 -0.661 0.679 0.537 RESID 52 (G): 4.681 ----- 0.531 2.068 ----- 0.502 RESID 53 (I): -3.226 0.089 -0.797 -0.044 2.582 -0.566 RESID 54 (K): -1.916 0.145 0.655 -1.530 0.502 -0.402 RESID 55 (L): 4.930 -0.470 0.795 0.928 0.301 1.990 RESID 56 (P): ----- 0.333 -1.366 -0.381 -2.723 ----- RESID 57 (L): -0.781 -0.254 1.424 0.247 0.295 -0.031 RESID 58 (E): 1.311 0.002 0.239 0.443 0.110 0.292 RESID 59 (K): 1.204 -0.021 0.155 0.596 0.594 -0.474 RESID 60 (W): 0.960 -0.001 -0.627 -1.020 0.617 0.054 RESID 61 (T): -2.700 -0.357 -0.534 -0.500 0.284 0.055 RESID 62 (Q): 0.678 0.022 -0.205 -0.343 -0.588 -0.184 RESID 63 (E): -0.801 -0.039 0.361 1.062 0.699 0.519 RESID 64 (V): -0.890 0.123 2.184 -1.014 0.254 -0.285 RESID 65 (N): 3.361 -0.113 1.113 0.727 -0.368 0.459 RESID 66 (D): -0.960 -0.021 0.306 1.411 -0.003 0.706 RESID 67 (G): 1.012 ----- -0.730 -0.265 ----- 0.385 RESID 68 (K): -1.074 0.082 -1.432 -1.059 0.146 0.222 RESID 69 (A): 0.402 -0.138 0.152 -0.122 2.280 -0.254 RESID 70 (T): -1.766 -0.023 -0.471 -0.469 -0.441 -0.393 RESID 71 (T): -2.440 -0.214 0.805 -0.945 0.090 0.413 RESID 72 (E): 0.417 -0.174 -1.261 0.440 0.886 -0.306 RESID 73 (Q): -0.915 -0.154 -2.852 -0.102 -0.009 -0.444 RESID 74 (Y): 0.030 -0.042 -1.602 -1.315 0.370 -1.150 RESID 75 (F): -9.443 0.159 3.826 -0.417 0.750 0.043 RESID 76 (V): 1.046 0.160 3.606 2.490 -3.210 -0.520 RESID 77 (L): 3.667 -0.080 0.025 0.264 -0.005 0.082 RESID 78 (K): -1.911 0.267 -0.867 -0.153 -0.573 1.146 RESID 79 (N): 2.265 0.137 -0.985 -0.350 -0.969 -0.324 RESID 80 (L): 1.232 0.027 0.726 0.742 -0.984 -0.288 RESID 81 (A): -1.662 -0.084 -1.425 0.624 -0.727 0.481 RESID 82 (A): -2.626 0.199 1.064 0.401 -0.272 -0.317 RESID 83 (R): -0.059 0.045 1.201 0.834 2.468 0.772 RESID 84 (I): 0.913 -0.210 -0.260 0.660 0.338 0.122 RESID 85 (D): 0.425 0.144 1.803 0.439 -1.290 0.450 RESID 86 (E): 1.147 0.117 0.412 -0.089 -0.197 0.081 RESID 87 (L): 3.185 0.157 1.507 0.482 0.256 0.444 RESID 88 (V): 3.056 -0.121 0.985 0.039 1.216 0.956 RESID 89 (A): 1.620 0.205 0.513 -0.549 -0.010 0.088 RESID 90 (A): -0.378 0.158 -0.452 -1.053 -0.229 0.150 RESID 91 (K): 1.229 -0.074 -0.641 0.307 0.251 -0.510 RESID 92 (G): -0.353 ----- -1.059 -0.614 ----- -0.327 RESID 93 (A): -1.183 0.137 -0.686 -1.411 0.390 0.377 RESID 94 (L): 2.227 0.082 -0.775 -1.259 0.417 0.557 RESID 95 (E): 3.270 0.011 -1.244 -1.609 -0.150 -0.027 RESID 96 (H): 2.462 ----- ----- -1.990 1.604 0.248 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 91 Average Difference: 0.050 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 98 Average Difference: -0.019 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 92 Average Difference: -0.104 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 0.893 ppm Count: 95 Average Difference: -0.086 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 91 Average Difference: -0.169 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 91 Average Difference: -0.197 +/- 0.542 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 3.929 0.651 RESID 2 (T): C 174.500 174.500 173.806 0.694 RESID 2 (T): CA 61.700 61.700 63.145 -1.445 RESID 2 (T): CB 70.400 70.400 68.267 2.133 RESID 3 (S): N 120.600 120.600 115.659 4.941 RESID 3 (S): HA 4.770 4.770 4.555 0.215 RESID 3 (S): C 175.100 175.100 176.372 -1.272 RESID 3 (S): CA 58.300 58.300 58.930 -0.630 RESID 3 (S): CB 65.000 65.000 64.257 0.743 RESID 3 (S): H 9.110 9.110 8.051 1.059 RESID 4 (T): N 120.500 120.500 123.413 -2.913 RESID 4 (T): HA 4.230 4.230 4.228 0.002 RESID 4 (T): C 176.200 176.200 176.736 -0.536 RESID 4 (T): CA 67.700 67.700 67.485 0.215 RESID 4 (T): CB 67.500 67.500 69.126 -1.626 RESID 4 (T): H 8.900 8.900 8.884 0.016 RESID 5 (F): N 121.100 121.100 121.484 -0.384 RESID 5 (F): HA 3.800 3.800 4.251 -0.451 RESID 5 (F): CA 62.700 62.700 61.086 1.615 RESID 5 (F): CB 38.700 38.700 38.486 0.214 RESID 5 (F): H 9.110 9.110 8.293 0.817 RESID 6 (D): N 119.800 119.800 118.880 0.920 RESID 6 (D): HA 3.840 3.840 3.835 0.005 RESID 6 (D): C 179.200 179.200 178.379 0.821 RESID 6 (D): CA 57.900 57.900 57.491 0.409 RESID 6 (D): CB 40.900 40.900 40.667 0.233 RESID 6 (D): H 8.110 8.110 8.513 -0.403 RESID 7 (R): N 119.100 119.100 118.693 0.407 RESID 7 (R): HA 4.070 4.070 4.017 0.053 RESID 7 (R): C 179.400 179.400 178.850 0.550 RESID 7 (R): CA 59.300 59.300 58.596 0.704 RESID 7 (R): CB 31.100 31.100 29.835 1.265 RESID 7 (R): H 8.020 8.020 8.116 -0.096 RESID 8 (V): N 120.600 120.600 119.401 1.199 RESID 8 (V): HA 3.510 3.510 3.773 -0.263 RESID 8 (V): C 176.800 176.800 177.662 -0.862 RESID 8 (V): CA 67.000 67.000 66.183 0.817 RESID 8 (V): CB 31.600 31.600 31.242 0.358 RESID 8 (V): H 8.540 8.540 7.579 0.961 RESID 9 (A): N 122.800 122.800 122.118 0.682 RESID 9 (A): HA 3.670 3.670 3.968 -0.298 RESID 9 (A): C 179.000 179.000 179.643 -0.643 RESID 9 (A): CA 55.800 55.800 55.453 0.347 RESID 9 (A): CB 17.200 17.200 17.732 -0.532 RESID 9 (A): H 8.930 8.930 8.305 0.625 RESID 10 (T): N 114.200 114.200 115.940 -1.740 RESID 10 (T): HA 3.800 3.800 3.984 -0.184 RESID 10 (T): C 175.500 175.500 176.499 -0.999 RESID 10 (T): CA 67.400 67.400 67.032 0.368 RESID 10 (T): CB 68.900 68.900 68.570 0.330 RESID 10 (T): H 7.790 7.790 7.789 0.001 RESID 11 (I): N 122.000 122.000 122.388 -0.388 RESID 11 (I): HA 3.880 3.880 3.568 0.312 RESID 11 (I): C 179.700 179.700 177.901 1.799 RESID 11 (I): CA 65.500 65.500 65.557 -0.057 RESID 11 (I): CB 38.600 38.600 37.667 0.932 RESID 11 (I): H 7.760 7.760 7.847 -0.087 RESID 12 (I): N 123.000 123.000 119.346 3.654 RESID 12 (I): HA 3.410 3.410 3.634 -0.224 RESID 12 (I): C 176.800 176.800 177.856 -1.056 RESID 12 (I): CA 67.000 67.000 65.300 1.700 RESID 12 (I): CB 37.900 37.900 37.555 0.345 RESID 12 (I): H 8.760 8.760 8.205 0.555 RESID 13 (A): N 122.500 122.500 122.924 -0.424 RESID 13 (A): HA 4.270 4.270 4.096 0.174 RESID 13 (A): C 180.700 180.700 180.090 0.610 RESID 13 (A): CA 55.900 55.900 55.137 0.763 RESID 13 (A): CB 18.600 18.600 18.145 0.455 RESID 13 (A): H 8.430 8.430 8.006 0.424 RESID 14 (E): N 114.400 114.400 116.386 -1.986 RESID 14 (E): HA 4.190 4.190 4.083 0.107 RESID 14 (E): C 179.100 179.100 178.899 0.201 RESID 14 (E): CA 58.400 58.400 58.793 -0.393 RESID 14 (E): CB 30.000 30.000 29.598 0.403 RESID 14 (E): H 8.290 8.290 8.058 0.232 RESID 15 (T): N 115.300 115.300 115.191 0.109 RESID 15 (T): HA 4.080 4.080 4.187 -0.107 RESID 15 (T): C 176.200 176.200 175.828 0.372 RESID 15 (T): CA 66.500 66.500 65.226 1.274 RESID 15 (T): CB 69.400 69.400 69.448 -0.048 RESID 15 (T): H 8.400 8.400 8.004 0.396 RESID 16 (C): N 116.000 116.000 118.835 -2.835 RESID 16 (C): HA 4.570 4.570 4.513 0.057 RESID 16 (C): C 173.700 173.700 174.041 -0.341 RESID 16 (C): CA 59.200 59.200 59.471 -0.271 RESID 16 (C): CB 29.600 29.600 28.079 1.521 RESID 16 (C): H 8.150 8.150 8.137 0.013 RESID 17 (D): N 119.800 119.800 119.992 -0.192 RESID 17 (D): HA 4.410 4.410 4.363 0.047 RESID 17 (D): C 174.700 174.700 174.798 -0.098 RESID 17 (D): CA 55.200 55.200 55.257 -0.057 RESID 17 (D): CB 38.900 38.900 39.459 -0.559 RESID 17 (D): H 7.730 7.730 8.178 -0.448 RESID 18 (I): N 119.100 119.100 115.774 3.326 RESID 18 (I): HA 4.590 4.590 4.774 -0.184 RESID 18 (I): C 174.200 174.200 173.455 0.745 RESID 18 (I): CA 57.800 57.800 57.963 -0.163 RESID 18 (I): CB 42.000 42.000 41.525 0.475 RESID 18 (I): H 7.420 7.420 7.861 -0.441 RESID 19 (P): HA 4.370 4.370 4.509 -0.139 RESID 19 (P): C 179.400 179.400 176.893 2.507 RESID 19 (P): CA 63.100 63.100 62.570 0.530 RESID 19 (P): CB 32.100 32.100 32.735 -0.635 RESID 20 (R): N 129.000 129.000 123.829 5.171 RESID 20 (R): HA 3.860 3.860 3.978 -0.118 RESID 20 (R): C 178.500 178.500 178.343 0.157 RESID 20 (R): CA 58.800 58.800 59.433 -0.633 RESID 20 (R): CB 29.500 29.500 29.951 -0.451 RESID 20 (R): H 9.150 9.150 8.780 0.370 RESID 21 (E): N 117.300 117.300 114.680 2.620 RESID 21 (E): HA 4.300 4.300 4.211 0.089 RESID 21 (E): C 177.200 177.200 177.326 -0.126 RESID 21 (E): CA 58.600 58.600 58.510 0.090 RESID 21 (E): CB 28.500 28.500 28.591 -0.091 RESID 21 (E): H 9.830 9.830 8.520 1.310 RESID 22 (T): N 110.100 110.100 111.015 -0.915 RESID 22 (T): HA 4.340 4.340 4.302 0.038 RESID 22 (T): C 173.000 173.000 175.100 -2.100 RESID 22 (T): CA 62.300 62.300 63.153 -0.853 RESID 22 (T): CB 70.000 70.000 69.314 0.686 RESID 22 (T): H 7.780 7.780 7.741 0.039 RESID 23 (I): N 122.500 122.500 125.815 -3.315 RESID 23 (I): HA 4.000 4.000 4.244 -0.244 RESID 23 (I): C 174.700 174.700 175.997 -1.297 RESID 23 (I): CA 62.600 62.600 60.872 1.728 RESID 23 (I): CB 38.500 38.500 36.934 1.566 RESID 23 (I): H 7.590 7.590 7.474 0.116 RESID 24 (T): N 118.700 118.700 119.761 -1.061 RESID 24 (T): HA 5.290 5.290 4.750 0.540 RESID 24 (T): C 174.300 174.300 174.864 -0.564 RESID 24 (T): CA 59.000 59.000 59.389 -0.390 RESID 24 (T): CB 69.800 69.800 69.104 0.696 RESID 24 (T): H 8.620 8.620 7.963 0.657 RESID 25 (P): HA 3.770 3.770 3.344 0.426 RESID 25 (P): C 176.200 176.200 177.232 -1.032 RESID 25 (P): CA 64.900 64.900 64.702 0.198 RESID 25 (P): CB 31.800 31.800 31.374 0.426 RESID 26 (E): N 110.800 110.800 113.567 -2.767 RESID 26 (E): HA 4.170 4.170 4.297 -0.127 RESID 26 (E): C 176.900 176.900 175.978 0.922 RESID 26 (E): CA 56.300 56.300 54.930 1.370 RESID 26 (E): CB 29.500 29.500 28.244 1.256 RESID 26 (E): H 7.380 7.380 8.419 -1.039 RESID 27 (S): N 118.100 118.100 116.770 1.330 RESID 27 (S): HA 4.300 4.300 4.340 -0.040 RESID 27 (S): C 172.100 172.100 174.130 -2.030 RESID 27 (S): CA 61.000 61.000 58.562 2.438 RESID 27 (S): CB 64.200 64.200 64.126 0.074 RESID 27 (S): H 8.050 8.050 7.351 0.699 RESID 28 (H): N 128.100 128.100 128.719 -0.619 RESID 28 (H): HA 4.740 4.740 4.815 -0.075 RESID 28 (H): C 178.200 178.200 176.138 2.062 RESID 28 (H): CA 56.300 56.300 56.374 -0.074 RESID 28 (H): CB 32.600 32.600 30.533 2.067 RESID 28 (H): H 10.680 10.680 8.983 1.697 RESID 29 (A): N 130.100 130.100 131.897 -1.797 RESID 29 (A): HA 3.950 3.950 4.121 -0.171 RESID 29 (A): C 175.700 175.700 178.685 -2.985 RESID 29 (A): CA 55.900 55.900 55.810 0.090 RESID 29 (A): CB 18.800 18.800 19.229 -0.429 RESID 29 (A): H 9.290 9.290 8.706 0.584 RESID 30 (I): N 113.300 113.300 116.934 -3.634 RESID 30 (I): HA 4.210 4.210 4.330 -0.120 RESID 30 (I): CA 62.900 62.900 64.161 -1.261 RESID 30 (I): CB 39.100 39.100 38.533 0.567 RESID 30 (I): H 8.550 8.550 7.917 0.633 RESID 31 (D): N 120.600 120.600 119.140 1.460 RESID 31 (D): HA 4.180 4.180 4.326 -0.146 RESID 31 (D): C 177.200 177.200 177.656 -0.456 RESID 31 (D): CA 57.500 57.500 57.102 0.398 RESID 31 (D): CB 40.000 40.000 40.955 -0.955 RESID 31 (D): H 8.480 8.480 8.175 0.305 RESID 32 (D): N 114.200 114.200 118.534 -4.334 RESID 32 (D): HA 5.060 5.060 4.693 0.367 RESID 32 (D): C 177.500 177.500 178.218 -0.718 RESID 32 (D): CA 56.000 56.000 55.708 0.292 RESID 32 (D): CB 42.200 42.200 42.142 0.058 RESID 32 (D): H 8.460 8.460 8.092 0.368 RESID 33 (L): N 113.800 113.800 118.128 -4.328 RESID 33 (L): HA 4.470 4.470 4.268 0.202 RESID 33 (L): C 177.400 177.400 177.865 -0.465 RESID 33 (L): CA 54.900 54.900 55.549 -0.649 RESID 33 (L): CB 41.200 41.200 42.729 -1.529 RESID 33 (L): H 7.220 7.220 7.750 -0.530 RESID 34 (G): N 107.000 107.000 107.721 -0.721 RESID 34 (G): C 174.500 174.500 174.510 -0.010 RESID 34 (G): CA 46.900 46.900 45.169 1.731 RESID 34 (G): H 7.320 7.320 7.709 -0.389 RESID 35 (I): N 121.100 121.100 121.263 -0.163 RESID 35 (I): HA 4.070 4.070 4.196 -0.126 RESID 35 (I): C 175.300 175.300 175.025 0.275 RESID 35 (I): CA 62.000 62.000 60.633 1.367 RESID 35 (I): CB 37.600 37.600 38.111 -0.511 RESID 35 (I): H 7.880 7.880 8.043 -0.163 RESID 36 (D): N 127.300 127.300 128.924 -1.624 RESID 36 (D): HA 4.810 4.810 4.590 0.220 RESID 36 (D): C 177.100 177.100 177.250 -0.150 RESID 36 (D): CA 52.600 52.600 54.352 -1.752 RESID 36 (D): CB 42.600 42.600 42.780 -0.180 RESID 36 (D): H 8.790 8.790 8.189 0.601 RESID 37 (S): N 114.200 114.200 116.926 -2.726 RESID 37 (S): HA 4.070 4.070 4.272 -0.202 RESID 37 (S): C 176.900 176.900 176.033 0.867 RESID 37 (S): CA 62.100 62.100 61.369 0.731 RESID 37 (S): CB 62.800 62.800 63.041 -0.241 RESID 37 (S): H 8.370 8.370 8.666 -0.296 RESID 38 (L): N 122.800 122.800 116.103 6.697 RESID 38 (L): HA 4.230 4.230 4.400 -0.170 RESID 38 (L): C 180.100 180.100 178.152 1.948 RESID 38 (L): CA 57.800 57.800 57.513 0.287 RESID 38 (L): CB 41.000 41.000 41.398 -0.398 RESID 38 (L): H 7.970 7.970 7.742 0.228 RESID 39 (D): N 121.500 121.500 121.217 0.283 RESID 39 (D): HA 4.450 4.450 4.525 -0.075 RESID 39 (D): C 179.000 179.000 178.407 0.593 RESID 39 (D): CA 57.000 57.000 57.481 -0.481 RESID 39 (D): CB 41.200 41.200 41.185 0.015 RESID 39 (D): H 8.350 8.350 7.672 0.678 RESID 40 (F): N 118.800 118.800 121.235 -2.435 RESID 40 (F): HA 4.070 4.070 4.274 -0.204 RESID 40 (F): C 177.500 177.500 177.241 0.259 RESID 40 (F): CA 61.800 61.800 61.040 0.760 RESID 40 (F): CB 38.400 38.400 39.441 -1.041 RESID 40 (F): H 8.600 8.600 8.187 0.413 RESID 41 (L): N 118.900 118.900 119.700 -0.800 RESID 41 (L): HA 3.980 3.980 3.838 0.142 RESID 41 (L): C 179.300 179.300 178.688 0.612 RESID 41 (L): CA 58.400 58.400 58.576 -0.176 RESID 41 (L): CB 41.000 41.000 41.202 -0.202 RESID 41 (L): H 7.610 7.610 8.057 -0.447 RESID 42 (D): N 119.600 119.600 119.359 0.241 RESID 42 (D): HA 4.590 4.590 4.526 0.064 RESID 42 (D): C 179.800 179.800 179.041 0.759 RESID 42 (D): CA 57.600 57.600 57.321 0.279 RESID 42 (D): CB 40.300 40.300 40.763 -0.463 RESID 42 (D): H 7.350 7.350 7.751 -0.401 RESID 43 (I): N 122.500 122.500 120.827 1.673 RESID 43 (I): HA 3.520 3.520 3.672 -0.152 RESID 43 (I): C 177.100 177.100 177.949 -0.849 RESID 43 (I): CA 65.200 65.200 65.018 0.182 RESID 43 (I): CB 37.900 37.900 37.622 0.278 RESID 43 (I): H 8.080 8.080 7.513 0.567 RESID 44 (A): N 122.500 122.500 122.373 0.127 RESID 44 (A): HA 3.860 3.860 4.022 -0.162 RESID 44 (A): C 178.500 178.500 179.512 -1.012 RESID 44 (A): CA 55.700 55.700 54.943 0.757 RESID 44 (A): CB 18.300 18.300 18.250 0.050 RESID 44 (A): H 8.840 8.840 8.046 0.794 RESID 45 (F): N 117.300 117.300 119.524 -2.224 RESID 45 (F): HA 4.500 4.500 4.133 0.367 RESID 45 (F): C 178.300 178.300 176.776 1.524 RESID 45 (F): CA 60.600 60.600 59.872 0.728 RESID 45 (F): CB 38.700 38.700 39.205 -0.504 RESID 45 (F): H 8.100 8.100 8.095 0.005 RESID 46 (A): N 121.500 121.500 123.030 -1.530 RESID 46 (A): HA 4.170 4.170 3.865 0.305 RESID 46 (A): C 181.400 181.400 179.138 2.262 RESID 46 (A): CA 55.000 55.000 54.798 0.202 RESID 46 (A): CB 19.200 19.200 18.052 1.148 RESID 46 (A): H 7.770 7.770 8.083 -0.313 RESID 47 (I): N 122.800 122.800 119.195 3.605 RESID 47 (I): HA 3.780 3.780 3.777 0.003 RESID 47 (I): C 177.000 177.000 177.351 -0.351 RESID 47 (I): CA 66.000 66.000 65.580 0.420 RESID 47 (I): CB 38.000 38.000 37.645 0.355 RESID 47 (I): H 8.970 8.970 7.859 1.111 RESID 48 (D): N 123.700 123.700 121.316 2.384 RESID 48 (D): HA 4.370 4.370 4.499 -0.129 RESID 48 (D): C 180.200 180.200 177.793 2.407 RESID 48 (D): CA 57.700 57.700 57.439 0.261 RESID 48 (D): CB 40.300 40.300 40.877 -0.577 RESID 48 (D): H 8.960 8.960 7.898 1.062 RESID 49 (K): N 117.500 117.500 117.814 -0.314 RESID 49 (K): HA 4.020 4.020 3.365 0.655 RESID 49 (K): C 178.800 178.800 178.103 0.697 RESID 49 (K): CA 58.600 58.600 58.096 0.504 RESID 49 (K): CB 32.600 32.600 32.132 0.468 RESID 49 (K): H 7.600 7.600 7.362 0.238 RESID 50 (A): N 120.900 120.900 120.889 0.011 RESID 50 (A): HA 4.030 4.030 3.980 0.050 RESID 50 (A): C 179.400 179.400 179.055 0.345 RESID 50 (A): CA 54.600 54.600 54.278 0.322 RESID 50 (A): CB 19.100 19.100 18.700 0.400 RESID 50 (A): H 8.150 8.150 7.617 0.533 RESID 51 (F): N 111.500 111.500 114.332 -2.832 RESID 51 (F): HA 4.540 4.540 4.408 0.132 RESID 51 (F): C 176.200 176.200 175.628 0.572 RESID 51 (F): CA 58.400 58.400 58.474 -0.074 RESID 51 (F): CB 40.500 40.500 39.928 0.572 RESID 51 (F): H 8.630 8.630 7.961 0.669 RESID 52 (G): N 111.900 111.900 107.831 4.069 RESID 52 (G): C 174.900 174.900 173.521 1.379 RESID 52 (G): CA 47.500 47.500 45.463 2.037 RESID 52 (G): H 8.160 8.160 7.736 0.424 RESID 53 (I): N 110.700 110.700 113.151 -2.451 RESID 53 (I): HA 4.670 4.670 4.657 0.013 RESID 53 (I): C 173.500 173.500 173.374 0.126 RESID 53 (I): CA 58.600 58.600 58.157 0.442 RESID 53 (I): CB 42.900 42.900 40.853 2.047 RESID 53 (I): H 7.460 7.460 7.186 0.274 RESID 54 (K): N 119.700 119.700 123.200 -3.500 RESID 54 (K): HA 4.610 4.610 4.319 0.291 RESID 54 (K): C 175.900 175.900 175.552 0.348 RESID 54 (K): CA 53.300 53.300 54.454 -1.154 RESID 54 (K): CB 33.000 33.000 31.665 1.335 RESID 54 (K): H 7.970 7.970 8.240 -0.270 RESID 55 (L): N 130.500 130.500 124.879 5.621 RESID 55 (L): HA 3.850 3.850 4.233 -0.383 RESID 55 (L): C 177.200 177.200 176.964 0.236 RESID 55 (L): CA 53.300 53.300 52.519 0.781 RESID 55 (L): CB 42.000 42.000 41.396 0.604 RESID 55 (L): H 10.560 10.560 8.420 2.140 RESID 56 (P): HA 4.600 4.600 4.297 0.303 RESID 56 (P): C 174.600 174.600 175.901 -1.301 RESID 56 (P): CA 61.500 61.500 61.798 -0.298 RESID 56 (P): CB 27.400 27.400 29.912 -2.512 RESID 57 (L): N 121.500 121.500 121.828 -0.328 RESID 57 (L): HA 3.410 3.410 3.630 -0.220 RESID 57 (L): C 179.100 179.100 177.539 1.561 RESID 57 (L): CA 58.200 58.200 58.165 0.035 RESID 57 (L): CB 42.100 42.100 41.691 0.409 RESID 57 (L): H 7.470 7.470 7.521 -0.051 RESID 58 (E): N 119.100 119.100 118.043 1.057 RESID 58 (E): HA 3.980 3.980 3.948 0.032 RESID 58 (E): C 178.500 178.500 178.662 -0.162 RESID 58 (E): CA 59.900 59.900 59.182 0.718 RESID 58 (E): CB 28.700 28.700 27.983 0.718 RESID 58 (E): H 8.840 8.840 8.821 0.019 RESID 59 (K): N 121.900 121.900 120.514 1.386 RESID 59 (K): HA 4.100 4.100 4.162 -0.062 RESID 59 (K): C 178.700 178.700 178.629 0.071 RESID 59 (K): CA 58.900 58.900 58.314 0.586 RESID 59 (K): CB 32.200 32.200 31.948 0.252 RESID 59 (K): H 7.420 7.420 7.145 0.275 RESID 60 (W): N 119.900 119.900 120.063 -0.163 RESID 60 (W): HA 4.200 4.200 4.341 -0.141 RESID 60 (W): C 178.300 178.300 179.146 -0.846 RESID 60 (W): CA 57.700 57.700 57.585 0.115 RESID 60 (W): CB 28.600 28.600 28.021 0.579 RESID 60 (W): H 8.120 8.120 8.216 -0.096 RESID 61 (T): N 113.100 113.100 115.000 -1.900 RESID 61 (T): HA 3.870 3.870 4.184 -0.314 RESID 61 (T): C 176.300 176.300 177.171 -0.871 RESID 61 (T): CA 67.100 67.100 67.027 0.073 RESID 61 (T): CB 68.900 68.900 68.370 0.530 RESID 61 (T): H 8.430 8.430 8.470 -0.040 RESID 62 (Q): N 122.300 122.300 121.741 0.559 RESID 62 (Q): HA 4.040 4.040 4.134 -0.094 RESID 62 (Q): C 177.900 177.900 178.137 -0.237 RESID 62 (Q): CA 59.000 59.000 58.733 0.267 RESID 62 (Q): CB 28.100 28.100 28.022 0.078 RESID 62 (Q): H 7.820 7.820 7.771 0.049 RESID 63 (E): N 119.000 119.000 120.377 -1.377 RESID 63 (E): HA 4.070 4.070 4.049 0.021 RESID 63 (E): C 180.000 180.000 179.240 0.760 RESID 63 (E): CA 60.200 60.200 59.667 0.533 RESID 63 (E): CB 30.400 30.400 29.826 0.574 RESID 63 (E): H 8.420 8.420 8.136 0.284 RESID 64 (V): N 119.600 119.600 119.606 -0.006 RESID 64 (V): HA 4.120 4.120 3.952 0.168 RESID 64 (V): C 180.600 180.600 178.915 1.685 RESID 64 (V): CA 65.400 65.400 66.339 -0.939 RESID 64 (V): CB 31.900 31.900 31.748 0.152 RESID 64 (V): H 8.160 8.160 8.118 0.042 RESID 65 (N): N 121.600 121.600 118.832 2.768 RESID 65 (N): HA 4.510 4.510 4.469 0.041 RESID 65 (N): C 177.300 177.300 176.274 1.026 RESID 65 (N): CA 56.300 56.300 56.050 0.251 RESID 65 (N): CB 38.100 38.100 38.693 -0.593 RESID 65 (N): H 8.510 8.510 8.188 0.322 RESID 66 (D): N 117.800 117.800 117.548 0.252 RESID 66 (D): HA 4.740 4.740 4.866 -0.126 RESID 66 (D): C 177.000 177.000 175.868 1.132 RESID 66 (D): CA 54.800 54.800 52.718 2.082 RESID 66 (D): CB 41.300 41.300 41.108 0.192 RESID 66 (D): H 8.460 8.460 8.031 0.429 RESID 67 (G): N 108.600 108.600 108.023 0.577 RESID 67 (G): C 174.800 174.800 175.741 -0.941 RESID 67 (G): CA 46.000 46.000 46.570 -0.570 RESID 67 (G): H 8.100 8.100 7.622 0.478 RESID 68 (K): N 118.800 118.800 118.745 0.055 RESID 68 (K): HA 4.310 4.310 4.289 0.021 RESID 68 (K): C 175.100 175.100 176.596 -1.496 RESID 68 (K): CA 56.400 56.400 56.583 -0.182 RESID 68 (K): CB 33.500 33.500 33.160 0.340 RESID 68 (K): H 8.410 8.410 8.316 0.094 RESID 69 (A): N 120.400 120.400 120.942 -0.542 RESID 69 (A): HA 4.610 4.610 4.715 -0.105 RESID 69 (A): C 175.900 175.900 175.629 0.271 RESID 69 (A): CA 50.500 50.500 51.041 -0.541 RESID 69 (A): CB 24.000 24.000 21.899 2.101 RESID 69 (A): H 7.510 7.510 7.772 -0.262 RESID 70 (T): N 109.800 109.800 110.846 -1.046 RESID 70 (T): HA 4.750 4.750 4.783 -0.033 RESID 70 (T): C 175.600 175.600 175.640 -0.040 RESID 70 (T): CA 59.600 59.600 59.541 0.059 RESID 70 (T): CB 70.700 70.700 71.394 -0.694 RESID 70 (T): H 7.960 7.960 8.422 -0.462 RESID 71 (T): N 111.400 111.400 113.562 -2.162 RESID 71 (T): HA 4.110 4.110 4.266 -0.156 RESID 71 (T): C 177.500 177.500 176.446 1.054 RESID 71 (T): CA 65.100 65.100 65.889 -0.790 RESID 71 (T): CB 68.900 68.900 68.592 0.308 RESID 71 (T): H 9.000 9.000 8.595 0.405 RESID 72 (E): N 122.100 122.100 121.499 0.601 RESID 72 (E): HA 3.860 3.860 4.101 -0.241 RESID 72 (E): C 177.500 177.500 179.229 -1.729 RESID 72 (E): CA 59.900 59.900 59.856 0.044 RESID 72 (E): CB 29.000 29.000 29.042 -0.042 RESID 72 (E): H 8.820 8.820 8.787 0.033 RESID 73 (Q): N 116.800 116.800 115.603 1.197 RESID 73 (Q): HA 3.630 3.630 3.806 -0.176 RESID 73 (Q): C 174.000 174.000 177.298 -3.298 RESID 73 (Q): CA 58.000 58.000 57.902 0.098 RESID 73 (Q): CB 28.600 28.600 28.522 0.078 RESID 73 (Q): H 7.300 7.300 7.839 -0.539 RESID 74 (Y): N 112.700 112.700 113.667 -0.967 RESID 74 (Y): HA 4.080 4.080 4.036 0.044 RESID 74 (Y): C 173.900 173.900 175.622 -1.722 RESID 74 (Y): CA 56.800 56.800 57.629 -0.829 RESID 74 (Y): CB 40.300 40.300 39.449 0.851 RESID 74 (Y): H 6.310 6.310 7.434 -1.124 RESID 75 (F): N 107.900 107.900 116.373 -8.473 RESID 75 (F): HA 4.660 4.660 4.438 0.222 RESID 75 (F): C 177.900 177.900 173.911 3.989 RESID 75 (F): CA 57.400 57.400 58.009 -0.609 RESID 75 (F): CB 39.700 39.700 39.329 0.371 RESID 75 (F): H 7.760 7.760 7.899 -0.139 RESID 76 (V): N 120.700 120.700 120.252 0.448 RESID 76 (V): HA 4.770 4.770 4.518 0.252 RESID 76 (V): C 180.000 180.000 176.336 3.664 RESID 76 (V): CA 62.900 62.900 61.297 1.603 RESID 76 (V): CB 31.200 31.200 33.437 -2.237 RESID 76 (V): H 7.010 7.010 7.722 -0.712 RESID 77 (L): N 131.600 131.600 128.370 3.230 RESID 77 (L): HA 4.030 4.030 4.148 -0.118 RESID 77 (L): C 179.000 179.000 179.083 -0.083 RESID 77 (L): CA 59.100 59.100 58.851 0.249 RESID 77 (L): CB 41.000 41.000 40.984 0.016 RESID 77 (L): H 8.880 8.880 8.753 0.127 RESID 78 (K): N 116.600 116.600 118.939 -2.339 RESID 78 (K): HA 4.210 4.210 3.968 0.242 RESID 78 (K): C 178.000 178.000 178.530 -0.530 RESID 78 (K): CA 59.100 59.100 59.282 -0.182 RESID 78 (K): CB 31.100 31.100 31.656 -0.556 RESID 78 (K): H 9.540 9.540 8.128 1.412 RESID 79 (N): N 121.400 121.400 119.618 1.782 RESID 79 (N): HA 4.650 4.650 4.449 0.201 RESID 79 (N): C 176.200 176.200 177.581 -1.381 RESID 79 (N): CA 54.600 54.600 55.299 -0.699 RESID 79 (N): CB 37.200 37.200 37.675 -0.475 RESID 79 (N): H 7.350 7.350 7.435 -0.085 RESID 80 (L): N 124.300 124.300 122.253 2.047 RESID 80 (L): HA 4.030 4.030 3.907 0.123 RESID 80 (L): C 178.700 178.700 177.940 0.760 RESID 80 (L): CA 58.800 58.800 58.264 0.535 RESID 80 (L): CB 40.800 40.800 41.638 -0.838 RESID 80 (L): H 8.260 8.260 8.524 -0.264 RESID 81 (A): N 118.100 118.100 120.213 -2.113 RESID 81 (A): HA 3.870 3.870 3.908 -0.038 RESID 81 (A): C 177.600 177.600 179.089 -1.489 RESID 81 (A): CA 55.200 55.200 54.925 0.275 RESID 81 (A): CB 17.300 17.300 17.973 -0.673 RESID 81 (A): H 8.580 8.580 7.874 0.706 RESID 82 (A): N 119.700 119.700 121.229 -1.529 RESID 82 (A): HA 4.210 4.210 4.058 0.152 RESID 82 (A): C 180.700 180.700 179.752 0.948 RESID 82 (A): CA 55.400 55.400 54.897 0.503 RESID 82 (A): CB 17.900 17.900 18.261 -0.361 RESID 82 (A): H 7.230 7.230 7.637 -0.407 RESID 83 (R): N 118.300 118.300 118.910 -0.610 RESID 83 (R): HA 4.340 4.340 4.077 0.263 RESID 83 (R): C 180.500 180.500 179.008 1.492 RESID 83 (R): CA 58.500 58.500 57.715 0.785 RESID 83 (R): CB 31.900 31.900 29.478 2.422 RESID 83 (R): H 8.520 8.520 7.818 0.702 RESID 84 (I): N 121.300 121.300 120.347 0.953 RESID 84 (I): HA 3.380 3.380 3.612 -0.232 RESID 84 (I): C 177.300 177.300 177.580 -0.280 RESID 84 (I): CA 66.200 66.200 65.449 0.751 RESID 84 (I): CB 37.700 37.700 37.346 0.354 RESID 84 (I): H 8.350 8.350 8.170 0.180 RESID 85 (D): N 120.200 120.200 120.053 0.147 RESID 85 (D): HA 4.410 4.410 4.254 0.156 RESID 85 (D): C 180.200 180.200 178.499 1.701 RESID 85 (D): CA 58.000 58.000 57.619 0.381 RESID 85 (D): CB 39.500 39.500 40.866 -1.366 RESID 85 (D): H 8.330 8.330 8.015 0.315 RESID 86 (E): N 121.100 121.100 119.848 1.252 RESID 86 (E): HA 4.120 4.120 4.024 0.096 RESID 86 (E): C 179.800 179.800 179.375 0.425 RESID 86 (E): CA 59.300 59.300 59.445 -0.145 RESID 86 (E): CB 29.500 29.500 29.791 -0.291 RESID 86 (E): H 8.060 8.060 7.842 0.218 RESID 87 (L): N 122.700 122.700 119.464 3.236 RESID 87 (L): HA 4.200 4.200 4.060 0.140 RESID 87 (L): C 180.500 180.500 179.113 1.387 RESID 87 (L): CA 58.200 58.200 57.777 0.423 RESID 87 (L): CB 42.100 42.100 41.770 0.330 RESID 87 (L): H 8.090 8.090 7.666 0.424 RESID 88 (V): N 122.800 122.800 119.923 2.877 RESID 88 (V): HA 3.540 3.540 3.722 -0.182 RESID 88 (V): C 179.200 179.200 178.072 1.128 RESID 88 (V): CA 66.800 66.800 66.713 0.087 RESID 88 (V): CB 32.300 32.300 31.331 0.969 RESID 88 (V): H 9.030 9.030 8.278 0.752 RESID 89 (A): N 123.000 123.000 121.110 1.890 RESID 89 (A): HA 4.220 4.220 4.112 0.108 RESID 89 (A): C 180.000 180.000 179.515 0.485 RESID 89 (A): CA 54.700 54.700 54.973 -0.273 RESID 89 (A): CB 18.000 18.000 18.120 -0.120 RESID 89 (A): H 8.180 8.180 7.834 0.346 RESID 90 (A): N 120.100 120.100 121.061 -0.961 RESID 90 (A): HA 4.270 4.270 4.136 0.134 RESID 90 (A): C 179.200 179.200 179.407 -0.207 RESID 90 (A): CA 53.900 53.900 55.269 -1.369 RESID 90 (A): CB 18.500 18.500 18.853 -0.353 RESID 90 (A): H 7.850 7.850 8.104 -0.254 RESID 91 (K): N 119.000 119.000 118.038 0.962 RESID 91 (K): HA 4.190 4.190 4.522 -0.332 RESID 91 (K): C 178.400 178.400 178.884 -0.484 RESID 91 (K): CA 58.500 58.500 57.573 0.927 RESID 91 (K): CB 32.400 32.400 32.215 0.186 RESID 91 (K): H 7.680 7.680 8.089 -0.409 RESID 92 (G): N 107.100 107.100 107.295 -0.195 RESID 92 (G): C 174.700 174.700 174.938 -0.238 RESID 92 (G): CA 46.000 46.000 46.171 -0.171 RESID 92 (G): H 8.100 8.100 8.064 0.036 RESID 93 (A): N 123.200 123.200 122.469 0.731 RESID 93 (A): HA 4.300 4.300 4.314 -0.014 RESID 93 (A): C 178.300 178.300 177.017 1.283 RESID 93 (A): CA 53.100 53.100 52.764 0.336 RESID 93 (A): CB 19.000 19.000 19.950 -0.950 RESID 93 (A): H 7.900 7.900 7.470 0.430 RESID 94 (L): N 119.800 119.800 123.635 -3.835 RESID 94 (L): HA 4.270 4.270 4.669 -0.399 RESID 94 (L): C 177.900 177.900 175.129 2.771 RESID 94 (L): CA 55.900 55.900 53.191 2.709 RESID 94 (L): CB 42.300 42.300 42.801 -0.501 RESID 94 (L): H 7.940 7.940 7.987 -0.047 RESID 95 (E): N 119.900 119.900 125.620 -5.720 RESID 95 (E): HA 4.190 4.190 4.383 -0.193 RESID 95 (E): C 176.500 176.500 175.312 1.188 RESID 95 (E): CA 56.900 56.900 57.001 -0.101 RESID 95 (E): CB 30.200 30.200 29.445 0.755 RESID 95 (E): H 8.100 8.100 8.319 -0.219 RESID 96 (H): N 118.900 118.900 123.357 -4.457 RESID 96 (H): CA 56.300 56.300 54.887 1.413 RESID 96 (H): CB 30.300 30.300 30.895 -0.595 RESID 96 (H): H 8.190 8.190 8.305 -0.115 N HA C CA CB H RESID 3 (S): 4.941 0.215 -1.272 -0.630 0.743 1.059 RESID 4 (T): -2.913 0.002 -0.536 0.215 -1.626 0.016 RESID 5 (F): -0.384 -0.451 ----- 1.615 0.214 0.817 RESID 6 (D): 0.920 0.005 0.821 0.409 0.233 -0.403 RESID 7 (R): 0.407 0.053 0.550 0.704 1.265 -0.096 RESID 8 (V): 1.199 -0.263 -0.862 0.817 0.358 0.961 RESID 9 (A): 0.682 -0.298 -0.643 0.347 -0.532 0.625 RESID 10 (T): -1.740 -0.184 -0.999 0.368 0.330 0.001 RESID 11 (I): -0.388 0.312 1.799 -0.057 0.932 -0.087 RESID 12 (I): 3.654 -0.224 -1.056 1.700 0.345 0.555 RESID 13 (A): -0.424 0.174 0.610 0.763 0.455 0.424 RESID 14 (E): -1.986 0.107 0.201 -0.393 0.403 0.232 RESID 15 (T): 0.109 -0.107 0.372 1.274 -0.048 0.396 RESID 16 (C): -2.835 0.057 -0.341 -0.271 1.521 0.013 RESID 17 (D): -0.192 0.047 -0.098 -0.057 -0.559 -0.448 RESID 18 (I): 3.326 -0.184 0.745 -0.163 0.475 -0.441 RESID 19 (P): ----- -0.139 2.507 0.530 -0.635 ----- RESID 20 (R): 5.171 -0.118 0.157 -0.633 -0.451 0.370 RESID 21 (E): 2.620 0.089 -0.126 0.090 -0.091 1.310 RESID 22 (T): -0.915 0.038 -2.100 -0.853 0.686 0.039 RESID 23 (I): -3.315 -0.244 -1.297 1.728 1.566 0.116 RESID 24 (T): -1.061 0.540 -0.564 -0.390 0.696 0.657 RESID 25 (P): ----- 0.426 -1.032 0.198 0.426 ----- RESID 26 (E): -2.767 -0.127 0.922 1.370 1.256 -1.039 RESID 27 (S): 1.330 -0.040 -2.030 2.438 0.074 0.699 RESID 28 (H): -0.619 -0.075 2.062 -0.074 2.067 1.697 RESID 29 (A): -1.797 -0.171 -2.985 0.090 -0.429 0.584 RESID 30 (I): -3.634 -0.120 ----- -1.261 0.567 0.633 RESID 31 (D): 1.460 -0.146 -0.456 0.398 -0.955 0.305 RESID 32 (D): -4.334 0.367 -0.718 0.292 0.058 0.368 RESID 33 (L): -4.328 0.202 -0.465 -0.649 -1.529 -0.530 RESID 34 (G): -0.721 ----- -0.010 1.731 ----- -0.389 RESID 35 (I): -0.163 -0.126 0.275 1.367 -0.511 -0.163 RESID 36 (D): -1.624 0.220 -0.150 -1.752 -0.180 0.601 RESID 37 (S): -2.726 -0.202 0.867 0.731 -0.241 -0.296 RESID 38 (L): 6.697 -0.170 1.948 0.287 -0.398 0.228 RESID 39 (D): 0.283 -0.075 0.593 -0.481 0.015 0.678 RESID 40 (F): -2.435 -0.204 0.259 0.760 -1.041 0.413 RESID 41 (L): -0.800 0.142 0.612 -0.176 -0.202 -0.447 RESID 42 (D): 0.241 0.064 0.759 0.279 -0.463 -0.401 RESID 43 (I): 1.673 -0.152 -0.849 0.182 0.278 0.567 RESID 44 (A): 0.127 -0.162 -1.012 0.757 0.050 0.794 RESID 45 (F): -2.224 0.367 1.524 0.728 -0.504 0.005 RESID 46 (A): -1.530 0.305 2.262 0.202 1.148 -0.313 RESID 47 (I): 3.605 0.003 -0.351 0.420 0.355 1.111 RESID 48 (D): 2.384 -0.129 2.407 0.261 -0.577 1.062 RESID 49 (K): -0.314 0.655 0.697 0.504 0.468 0.238 RESID 50 (A): 0.011 0.050 0.345 0.322 0.400 0.533 RESID 51 (F): -2.832 0.132 0.572 -0.074 0.572 0.669 RESID 52 (G): 4.069 ----- 1.379 2.037 ----- 0.424 RESID 53 (I): -2.451 0.013 0.126 0.442 2.047 0.274 RESID 54 (K): -3.500 0.291 0.348 -1.154 1.335 -0.270 RESID 55 (L): 5.621 -0.383 0.236 0.781 0.604 2.140 RESID 56 (P): ----- 0.303 -1.301 -0.298 -2.512 ----- RESID 57 (L): -0.328 -0.220 1.561 0.035 0.409 -0.051 RESID 58 (E): 1.057 0.032 -0.162 0.718 0.718 0.019 RESID 59 (K): 1.386 -0.062 0.071 0.586 0.252 0.275 RESID 60 (W): -0.163 -0.141 -0.846 0.115 0.579 -0.096 RESID 61 (T): -1.900 -0.314 -0.871 0.073 0.530 -0.040 RESID 62 (Q): 0.559 -0.094 -0.237 0.267 0.078 0.049 RESID 63 (E): -1.377 0.021 0.760 0.533 0.574 0.284 RESID 64 (V): -0.006 0.168 1.685 -0.939 0.152 0.042 RESID 65 (N): 2.768 0.041 1.026 0.251 -0.593 0.322 RESID 66 (D): 0.252 -0.126 1.132 2.082 0.192 0.429 RESID 67 (G): 0.577 ----- -0.941 -0.570 ----- 0.478 RESID 68 (K): 0.055 0.021 -1.496 -0.182 0.340 0.094 RESID 69 (A): -0.542 -0.105 0.271 -0.541 2.101 -0.262 RESID 70 (T): -1.046 -0.033 -0.040 0.059 -0.694 -0.462 RESID 71 (T): -2.162 -0.156 1.054 -0.790 0.308 0.405 RESID 72 (E): 0.601 -0.241 -1.729 0.044 -0.042 0.033 RESID 73 (Q): 1.197 -0.176 -3.298 0.098 0.078 -0.539 RESID 74 (Y): -0.967 0.044 -1.722 -0.829 0.851 -1.124 RESID 75 (F): -8.473 0.222 3.989 -0.609 0.371 -0.139 RESID 76 (V): 0.448 0.252 3.664 1.603 -2.237 -0.712 RESID 77 (L): 3.230 -0.118 -0.083 0.249 0.016 0.127 RESID 78 (K): -2.339 0.242 -0.530 -0.182 -0.556 1.412 RESID 79 (N): 1.782 0.201 -1.381 -0.699 -0.475 -0.085 RESID 80 (L): 2.047 0.123 0.760 0.535 -0.838 -0.264 RESID 81 (A): -2.113 -0.038 -1.489 0.275 -0.673 0.706 RESID 82 (A): -1.529 0.152 0.948 0.503 -0.361 -0.407 RESID 83 (R): -0.610 0.263 1.492 0.785 2.422 0.702 RESID 84 (I): 0.953 -0.232 -0.280 0.751 0.354 0.180 RESID 85 (D): 0.147 0.156 1.701 0.381 -1.366 0.315 RESID 86 (E): 1.252 0.096 0.425 -0.145 -0.291 0.218 RESID 87 (L): 3.236 0.140 1.387 0.423 0.330 0.424 RESID 88 (V): 2.877 -0.182 1.128 0.087 0.969 0.752 RESID 89 (A): 1.890 0.108 0.485 -0.273 -0.120 0.346 RESID 90 (A): -0.961 0.134 -0.207 -1.369 -0.353 -0.254 RESID 91 (K): 0.962 -0.332 -0.484 0.927 0.186 -0.409 RESID 92 (G): -0.195 ----- -0.238 -0.171 ----- 0.036 RESID 93 (A): 0.731 -0.014 1.283 0.336 -0.950 0.430 RESID 94 (L): -3.835 -0.399 2.771 2.709 -0.501 -0.047 RESID 95 (E): -5.720 -0.193 1.188 -0.101 0.755 -0.219 RESID 96 (H): -4.457 ----- ----- 1.413 -0.595 -0.115 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 91 Average Difference: 0.166 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 98 Average Difference: -0.031 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.301 ppm Count: 92 Average Difference: -0.197 +/- 1.293 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 95 Average Difference: -0.261 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 0.886 ppm Count: 91 Average Difference: -0.137 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 91 Average Difference: -0.210 +/- 0.549 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.274 0.306 RESID 2 (T): C 174.500 174.500 174.141 0.359 RESID 2 (T): CA 61.700 61.700 62.891 -1.191 RESID 2 (T): CB 70.400 70.400 68.258 2.142 RESID 3 (S): N 120.600 120.600 120.555 0.045 RESID 3 (S): HA 4.770 4.770 4.811 -0.041 RESID 3 (S): C 175.100 175.100 174.964 0.136 RESID 3 (S): CA 58.300 58.300 56.727 1.573 RESID 3 (S): CB 65.000 65.000 64.956 0.044 RESID 3 (S): H 9.110 9.110 7.995 1.115 RESID 4 (T): N 120.500 120.500 119.895 0.605 RESID 4 (T): HA 4.230 4.230 4.383 -0.153 RESID 4 (T): C 176.200 176.200 176.334 -0.134 RESID 4 (T): CA 67.700 67.700 66.003 1.697 RESID 4 (T): CB 67.500 67.500 68.749 -1.250 RESID 4 (T): H 8.900 8.900 8.821 0.079 RESID 5 (F): N 121.100 121.100 121.947 -0.847 RESID 5 (F): HA 3.800 3.800 4.124 -0.324 RESID 5 (F): CA 62.700 62.700 61.601 1.099 RESID 5 (F): CB 38.700 38.700 38.583 0.117 RESID 5 (F): H 9.110 9.110 7.710 1.400 RESID 6 (D): N 119.800 119.800 118.801 0.999 RESID 6 (D): HA 3.840 3.840 3.903 -0.063 RESID 6 (D): C 179.200 179.200 178.294 0.906 RESID 6 (D): CA 57.900 57.900 57.696 0.205 RESID 6 (D): CB 40.900 40.900 40.769 0.131 RESID 6 (D): H 8.110 8.110 8.625 -0.515 RESID 7 (R): N 119.100 119.100 118.666 0.434 RESID 7 (R): HA 4.070 4.070 4.125 -0.055 RESID 7 (R): C 179.400 179.400 179.040 0.360 RESID 7 (R): CA 59.300 59.300 58.207 1.093 RESID 7 (R): CB 31.100 31.100 29.902 1.198 RESID 7 (R): H 8.020 8.020 8.005 0.015 RESID 8 (V): N 120.600 120.600 119.848 0.752 RESID 8 (V): HA 3.510 3.510 3.794 -0.284 RESID 8 (V): C 176.800 176.800 177.680 -0.880 RESID 8 (V): CA 67.000 67.000 66.407 0.593 RESID 8 (V): CB 31.600 31.600 31.506 0.094 RESID 8 (V): H 8.540 8.540 8.075 0.465 RESID 9 (A): N 122.800 122.800 122.184 0.616 RESID 9 (A): HA 3.670 3.670 3.994 -0.324 RESID 9 (A): C 179.000 179.000 179.432 -0.432 RESID 9 (A): CA 55.800 55.800 55.501 0.299 RESID 9 (A): CB 17.200 17.200 17.834 -0.633 RESID 9 (A): H 8.930 8.930 8.312 0.618 RESID 10 (T): N 114.200 114.200 116.481 -2.281 RESID 10 (T): HA 3.800 3.800 3.993 -0.193 RESID 10 (T): C 175.500 175.500 176.457 -0.957 RESID 10 (T): CA 67.400 67.400 67.909 -0.509 RESID 10 (T): CB 68.900 68.900 68.518 0.382 RESID 10 (T): H 7.790 7.790 7.926 -0.136 RESID 11 (I): N 122.000 122.000 121.754 0.246 RESID 11 (I): HA 3.880 3.880 3.583 0.297 RESID 11 (I): C 179.700 179.700 177.772 1.928 RESID 11 (I): CA 65.500 65.500 65.684 -0.184 RESID 11 (I): CB 38.600 38.600 37.753 0.847 RESID 11 (I): H 7.760 7.760 7.781 -0.021 RESID 12 (I): N 123.000 123.000 119.458 3.542 RESID 12 (I): HA 3.410 3.410 3.718 -0.308 RESID 12 (I): C 176.800 176.800 177.977 -1.177 RESID 12 (I): CA 67.000 67.000 65.513 1.487 RESID 12 (I): CB 37.900 37.900 37.735 0.165 RESID 12 (I): H 8.760 8.760 8.281 0.479 RESID 13 (A): N 122.500 122.500 122.738 -0.238 RESID 13 (A): HA 4.270 4.270 3.942 0.328 RESID 13 (A): C 180.700 180.700 179.894 0.806 RESID 13 (A): CA 55.900 55.900 55.485 0.415 RESID 13 (A): CB 18.600 18.600 18.007 0.593 RESID 13 (A): H 8.430 8.430 8.133 0.297 RESID 14 (E): N 114.400 114.400 116.845 -2.445 RESID 14 (E): HA 4.190 4.190 4.109 0.081 RESID 14 (E): C 179.100 179.100 179.388 -0.288 RESID 14 (E): CA 58.400 58.400 59.016 -0.616 RESID 14 (E): CB 30.000 30.000 29.273 0.727 RESID 14 (E): H 8.290 8.290 8.248 0.042 RESID 15 (T): N 115.300 115.300 115.142 0.158 RESID 15 (T): HA 4.080 4.080 4.227 -0.147 RESID 15 (T): C 176.200 176.200 175.945 0.255 RESID 15 (T): CA 66.500 66.500 65.274 1.226 RESID 15 (T): CB 69.400 69.400 69.222 0.179 RESID 15 (T): H 8.400 8.400 8.052 0.348 RESID 16 (C): N 116.000 116.000 118.428 -2.428 RESID 16 (C): HA 4.570 4.570 4.647 -0.077 RESID 16 (C): C 173.700 173.700 174.104 -0.404 RESID 16 (C): CA 59.200 59.200 57.949 1.251 RESID 16 (C): CB 29.600 29.600 27.370 2.230 RESID 16 (C): H 8.150 8.150 8.157 -0.007 RESID 17 (D): N 119.800 119.800 120.470 -0.670 RESID 17 (D): HA 4.410 4.410 4.369 0.041 RESID 17 (D): C 174.700 174.700 174.899 -0.199 RESID 17 (D): CA 55.200 55.200 55.407 -0.207 RESID 17 (D): CB 38.900 38.900 39.784 -0.884 RESID 17 (D): H 7.730 7.730 8.023 -0.293 RESID 18 (I): N 119.100 119.100 117.485 1.615 RESID 18 (I): HA 4.590 4.590 4.648 -0.058 RESID 18 (I): C 174.200 174.200 173.404 0.796 RESID 18 (I): CA 57.800 57.800 58.016 -0.216 RESID 18 (I): CB 42.000 42.000 40.696 1.304 RESID 18 (I): H 7.420 7.420 7.891 -0.471 RESID 19 (P): HA 4.370 4.370 4.644 -0.274 RESID 19 (P): C 179.400 179.400 177.679 1.721 RESID 19 (P): CA 63.100 63.100 62.391 0.709 RESID 19 (P): CB 32.100 32.100 32.950 -0.850 RESID 20 (R): N 129.000 129.000 124.939 4.061 RESID 20 (R): HA 3.860 3.860 3.886 -0.026 RESID 20 (R): C 178.500 178.500 178.164 0.336 RESID 20 (R): CA 58.800 58.800 59.495 -0.695 RESID 20 (R): CB 29.500 29.500 30.250 -0.750 RESID 20 (R): H 9.150 9.150 8.809 0.341 RESID 21 (E): N 117.300 117.300 115.173 2.127 RESID 21 (E): HA 4.300 4.300 4.173 0.127 RESID 21 (E): C 177.200 177.200 177.320 -0.120 RESID 21 (E): CA 58.600 58.600 58.448 0.152 RESID 21 (E): CB 28.500 28.500 28.863 -0.363 RESID 21 (E): H 9.830 9.830 8.507 1.323 RESID 22 (T): N 110.100 110.100 109.902 0.198 RESID 22 (T): HA 4.340 4.340 4.333 0.007 RESID 22 (T): C 173.000 173.000 175.092 -2.092 RESID 22 (T): CA 62.300 62.300 62.483 -0.183 RESID 22 (T): CB 70.000 70.000 69.335 0.665 RESID 22 (T): H 7.780 7.780 7.462 0.318 RESID 23 (I): N 122.500 122.500 125.288 -2.788 RESID 23 (I): HA 4.000 4.000 4.247 -0.247 RESID 23 (I): C 174.700 174.700 175.484 -0.784 RESID 23 (I): CA 62.600 62.600 60.737 1.863 RESID 23 (I): CB 38.500 38.500 37.839 0.661 RESID 23 (I): H 7.590 7.590 7.345 0.245 RESID 24 (T): N 118.700 118.700 120.085 -1.385 RESID 24 (T): HA 5.290 5.290 4.897 0.393 RESID 24 (T): C 174.300 174.300 174.644 -0.344 RESID 24 (T): CA 59.000 59.000 59.190 -0.190 RESID 24 (T): CB 69.800 69.800 69.129 0.671 RESID 24 (T): H 8.620 8.620 8.156 0.464 RESID 25 (P): HA 3.770 3.770 3.740 0.030 RESID 25 (P): C 176.200 176.200 177.360 -1.160 RESID 25 (P): CA 64.900 64.900 64.815 0.085 RESID 25 (P): CB 31.800 31.800 31.472 0.328 RESID 26 (E): N 110.800 110.800 112.760 -1.960 RESID 26 (E): HA 4.170 4.170 4.302 -0.132 RESID 26 (E): C 176.900 176.900 176.104 0.796 RESID 26 (E): CA 56.300 56.300 55.194 1.107 RESID 26 (E): CB 29.500 29.500 28.402 1.098 RESID 26 (E): H 7.380 7.380 8.596 -1.216 RESID 27 (S): N 118.100 118.100 116.581 1.519 RESID 27 (S): HA 4.300 4.300 4.387 -0.087 RESID 27 (S): C 172.100 172.100 173.894 -1.794 RESID 27 (S): CA 61.000 61.000 58.117 2.882 RESID 27 (S): CB 64.200 64.200 64.158 0.042 RESID 27 (S): H 8.050 8.050 7.308 0.742 RESID 28 (H): N 128.100 128.100 128.557 -0.457 RESID 28 (H): HA 4.740 4.740 4.769 -0.029 RESID 28 (H): C 178.200 178.200 176.036 2.164 RESID 28 (H): CA 56.300 56.300 56.354 -0.054 RESID 28 (H): CB 32.600 32.600 30.782 1.818 RESID 28 (H): H 10.680 10.680 9.067 1.613 RESID 29 (A): N 130.100 130.100 131.622 -1.522 RESID 29 (A): HA 3.950 3.950 3.960 -0.010 RESID 29 (A): C 175.700 175.700 178.339 -2.639 RESID 29 (A): CA 55.900 55.900 55.613 0.287 RESID 29 (A): CB 18.800 18.800 18.673 0.127 RESID 29 (A): H 9.290 9.290 8.541 0.749 RESID 30 (I): N 113.300 113.300 115.934 -2.634 RESID 30 (I): HA 4.210 4.210 4.302 -0.092 RESID 30 (I): CA 62.900 62.900 63.788 -0.888 RESID 30 (I): CB 39.100 39.100 38.627 0.473 RESID 30 (I): H 8.550 8.550 7.630 0.920 RESID 31 (D): N 120.600 120.600 118.999 1.601 RESID 31 (D): HA 4.180 4.180 4.423 -0.243 RESID 31 (D): C 177.200 177.200 177.355 -0.155 RESID 31 (D): CA 57.500 57.500 56.876 0.624 RESID 31 (D): CB 40.000 40.000 41.267 -1.267 RESID 31 (D): H 8.480 8.480 8.288 0.192 RESID 32 (D): N 114.200 114.200 119.222 -5.022 RESID 32 (D): HA 5.060 5.060 4.666 0.394 RESID 32 (D): C 177.500 177.500 178.339 -0.839 RESID 32 (D): CA 56.000 56.000 55.784 0.216 RESID 32 (D): CB 42.200 42.200 42.468 -0.268 RESID 32 (D): H 8.460 8.460 8.165 0.295 RESID 33 (L): N 113.800 113.800 119.661 -5.861 RESID 33 (L): HA 4.470 4.470 4.241 0.229 RESID 33 (L): C 177.400 177.400 177.398 0.002 RESID 33 (L): CA 54.900 54.900 55.927 -1.027 RESID 33 (L): CB 41.200 41.200 42.455 -1.255 RESID 33 (L): H 7.220 7.220 7.787 -0.567 RESID 34 (G): N 107.000 107.000 106.878 0.122 RESID 34 (G): C 174.500 174.500 174.807 -0.307 RESID 34 (G): CA 46.900 46.900 45.471 1.429 RESID 34 (G): H 7.320 7.320 8.095 -0.775 RESID 35 (I): N 121.100 121.100 121.314 -0.214 RESID 35 (I): HA 4.070 4.070 4.060 0.010 RESID 35 (I): C 175.300 175.300 175.755 -0.455 RESID 35 (I): CA 62.000 62.000 61.156 0.844 RESID 35 (I): CB 37.600 37.600 38.346 -0.746 RESID 35 (I): H 7.880 7.880 7.688 0.192 RESID 36 (D): N 127.300 127.300 128.729 -1.429 RESID 36 (D): HA 4.810 4.810 4.537 0.273 RESID 36 (D): C 177.100 177.100 177.194 -0.094 RESID 36 (D): CA 52.600 52.600 54.653 -2.053 RESID 36 (D): CB 42.600 42.600 42.702 -0.102 RESID 36 (D): H 8.790 8.790 8.799 -0.009 RESID 37 (S): N 114.200 114.200 119.987 -5.787 RESID 37 (S): HA 4.070 4.070 4.268 -0.198 RESID 37 (S): C 176.900 176.900 176.048 0.852 RESID 37 (S): CA 62.100 62.100 61.947 0.153 RESID 37 (S): CB 62.800 62.800 63.320 -0.520 RESID 37 (S): H 8.370 8.370 8.732 -0.362 RESID 38 (L): N 122.800 122.800 120.489 2.311 RESID 38 (L): HA 4.230 4.230 4.120 0.110 RESID 38 (L): C 180.100 180.100 178.455 1.645 RESID 38 (L): CA 57.800 57.800 57.441 0.359 RESID 38 (L): CB 41.000 41.000 41.718 -0.718 RESID 38 (L): H 7.970 7.970 8.051 -0.081 RESID 39 (D): N 121.500 121.500 119.931 1.569 RESID 39 (D): HA 4.450 4.450 4.451 -0.001 RESID 39 (D): C 179.000 179.000 178.197 0.803 RESID 39 (D): CA 57.000 57.000 56.873 0.127 RESID 39 (D): CB 41.200 41.200 41.085 0.115 RESID 39 (D): H 8.350 8.350 7.781 0.569 RESID 40 (F): N 118.800 118.800 120.484 -1.684 RESID 40 (F): HA 4.070 4.070 4.319 -0.249 RESID 40 (F): C 177.500 177.500 176.901 0.599 RESID 40 (F): CA 61.800 61.800 60.315 1.485 RESID 40 (F): CB 38.400 38.400 39.359 -0.959 RESID 40 (F): H 8.600 8.600 8.263 0.337 RESID 41 (L): N 118.900 118.900 119.900 -1.000 RESID 41 (L): HA 3.980 3.980 3.822 0.158 RESID 41 (L): C 179.300 179.300 178.475 0.825 RESID 41 (L): CA 58.400 58.400 57.971 0.430 RESID 41 (L): CB 41.000 41.000 41.211 -0.210 RESID 41 (L): H 7.610 7.610 7.806 -0.196 RESID 42 (D): N 119.600 119.600 119.935 -0.335 RESID 42 (D): HA 4.590 4.590 4.457 0.133 RESID 42 (D): C 179.800 179.800 178.685 1.115 RESID 42 (D): CA 57.600 57.600 57.473 0.127 RESID 42 (D): CB 40.300 40.300 41.017 -0.718 RESID 42 (D): H 7.350 7.350 7.570 -0.220 RESID 43 (I): N 122.500 122.500 119.683 2.817 RESID 43 (I): HA 3.520 3.520 3.720 -0.200 RESID 43 (I): C 177.100 177.100 177.842 -0.742 RESID 43 (I): CA 65.200 65.200 65.027 0.173 RESID 43 (I): CB 37.900 37.900 37.864 0.036 RESID 43 (I): H 8.080 8.080 7.889 0.191 RESID 44 (A): N 122.500 122.500 122.660 -0.160 RESID 44 (A): HA 3.860 3.860 3.963 -0.103 RESID 44 (A): C 178.500 178.500 179.529 -1.029 RESID 44 (A): CA 55.700 55.700 54.885 0.815 RESID 44 (A): CB 18.300 18.300 17.957 0.343 RESID 44 (A): H 8.840 8.840 7.672 1.168 RESID 45 (F): N 117.300 117.300 119.416 -2.116 RESID 45 (F): HA 4.500 4.500 4.283 0.217 RESID 45 (F): C 178.300 178.300 177.149 1.151 RESID 45 (F): CA 60.600 60.600 60.047 0.553 RESID 45 (F): CB 38.700 38.700 39.300 -0.600 RESID 45 (F): H 8.100 8.100 8.137 -0.037 RESID 46 (A): N 121.500 121.500 123.670 -2.170 RESID 46 (A): HA 4.170 4.170 4.026 0.144 RESID 46 (A): C 181.400 181.400 179.521 1.879 RESID 46 (A): CA 55.000 55.000 55.171 -0.171 RESID 46 (A): CB 19.200 19.200 18.145 1.055 RESID 46 (A): H 7.770 7.770 7.914 -0.144 RESID 47 (I): N 122.800 122.800 118.913 3.887 RESID 47 (I): HA 3.780 3.780 3.795 -0.015 RESID 47 (I): C 177.000 177.000 177.578 -0.578 RESID 47 (I): CA 66.000 66.000 65.785 0.215 RESID 47 (I): CB 38.000 38.000 37.584 0.416 RESID 47 (I): H 8.970 8.970 8.114 0.856 RESID 48 (D): N 123.700 123.700 120.761 2.939 RESID 48 (D): HA 4.370 4.370 4.395 -0.025 RESID 48 (D): C 180.200 180.200 178.575 1.625 RESID 48 (D): CA 57.700 57.700 57.956 -0.256 RESID 48 (D): CB 40.300 40.300 40.912 -0.612 RESID 48 (D): H 8.960 8.960 8.114 0.846 RESID 49 (K): N 117.500 117.500 118.293 -0.793 RESID 49 (K): HA 4.020 4.020 3.335 0.685 RESID 49 (K): C 178.800 178.800 178.904 -0.104 RESID 49 (K): CA 58.600 58.600 58.494 0.106 RESID 49 (K): CB 32.600 32.600 32.258 0.342 RESID 49 (K): H 7.600 7.600 7.468 0.132 RESID 50 (A): N 120.900 120.900 121.644 -0.744 RESID 50 (A): HA 4.030 4.030 4.024 0.006 RESID 50 (A): C 179.400 179.400 179.431 -0.031 RESID 50 (A): CA 54.600 54.600 54.552 0.048 RESID 50 (A): CB 19.100 19.100 18.607 0.493 RESID 50 (A): H 8.150 8.150 7.673 0.477 RESID 51 (F): N 111.500 111.500 114.331 -2.831 RESID 51 (F): HA 4.540 4.540 4.542 -0.002 RESID 51 (F): C 176.200 176.200 175.568 0.632 RESID 51 (F): CA 58.400 58.400 58.254 0.146 RESID 51 (F): CB 40.500 40.500 39.239 1.262 RESID 51 (F): H 8.630 8.630 8.124 0.506 RESID 52 (G): N 111.900 111.900 107.498 4.402 RESID 52 (G): C 174.900 174.900 174.233 0.667 RESID 52 (G): CA 47.500 47.500 45.636 1.864 RESID 52 (G): H 8.160 8.160 7.466 0.694 RESID 53 (I): N 110.700 110.700 112.024 -1.324 RESID 53 (I): HA 4.670 4.670 4.694 -0.024 RESID 53 (I): C 173.500 173.500 173.917 -0.417 RESID 53 (I): CA 58.600 58.600 57.863 0.737 RESID 53 (I): CB 42.900 42.900 41.315 1.585 RESID 53 (I): H 7.460 7.460 7.630 -0.170 RESID 54 (K): N 119.700 119.700 120.974 -1.274 RESID 54 (K): HA 4.610 4.610 4.621 -0.011 RESID 54 (K): C 175.900 175.900 175.973 -0.073 RESID 54 (K): CA 53.300 53.300 54.969 -1.669 RESID 54 (K): CB 33.000 33.000 32.546 0.454 RESID 54 (K): H 7.970 7.970 8.243 -0.273 RESID 55 (L): N 130.500 130.500 126.340 4.160 RESID 55 (L): HA 3.850 3.850 4.203 -0.353 RESID 55 (L): C 177.200 177.200 175.871 1.329 RESID 55 (L): CA 53.300 53.300 52.394 0.906 RESID 55 (L): CB 42.000 42.000 41.418 0.582 RESID 55 (L): H 10.560 10.560 8.361 2.199 RESID 56 (P): HA 4.600 4.600 4.162 0.438 RESID 56 (P): C 174.600 174.600 175.675 -1.075 RESID 56 (P): CA 61.500 61.500 61.717 -0.217 RESID 56 (P): CB 27.400 27.400 29.521 -2.121 RESID 57 (L): N 121.500 121.500 121.661 -0.161 RESID 57 (L): HA 3.410 3.410 3.656 -0.246 RESID 57 (L): C 179.100 179.100 177.656 1.444 RESID 57 (L): CA 58.200 58.200 57.865 0.335 RESID 57 (L): CB 42.100 42.100 41.742 0.358 RESID 57 (L): H 7.470 7.470 7.490 -0.020 RESID 58 (E): N 119.100 119.100 118.055 1.045 RESID 58 (E): HA 3.980 3.980 3.969 0.011 RESID 58 (E): C 178.500 178.500 178.164 0.336 RESID 58 (E): CA 59.900 59.900 59.355 0.545 RESID 58 (E): CB 28.700 28.700 28.582 0.118 RESID 58 (E): H 8.840 8.840 8.497 0.343 RESID 59 (K): N 121.900 121.900 120.647 1.253 RESID 59 (K): HA 4.100 4.100 4.041 0.059 RESID 59 (K): C 178.700 178.700 178.818 -0.118 RESID 59 (K): CA 58.900 58.900 58.990 -0.090 RESID 59 (K): CB 32.200 32.200 31.983 0.218 RESID 59 (K): H 7.420 7.420 7.810 -0.390 RESID 60 (W): N 119.900 119.900 118.464 1.436 RESID 60 (W): HA 4.200 4.200 4.439 -0.239 RESID 60 (W): C 178.300 178.300 179.426 -1.126 RESID 60 (W): CA 57.700 57.700 57.766 -0.066 RESID 60 (W): CB 28.600 28.600 27.959 0.641 RESID 60 (W): H 8.120 8.120 8.233 -0.113 RESID 61 (T): N 113.100 113.100 115.762 -2.662 RESID 61 (T): HA 3.870 3.870 4.349 -0.479 RESID 61 (T): C 176.300 176.300 176.842 -0.542 RESID 61 (T): CA 67.100 67.100 67.466 -0.366 RESID 61 (T): CB 68.900 68.900 68.399 0.501 RESID 61 (T): H 8.430 8.430 8.365 0.065 RESID 62 (Q): N 122.300 122.300 121.501 0.799 RESID 62 (Q): HA 4.040 4.040 4.169 -0.129 RESID 62 (Q): C 177.900 177.900 178.078 -0.178 RESID 62 (Q): CA 59.000 59.000 58.768 0.232 RESID 62 (Q): CB 28.100 28.100 28.132 -0.032 RESID 62 (Q): H 7.820 7.820 7.947 -0.127 RESID 63 (E): N 119.000 119.000 120.313 -1.313 RESID 63 (E): HA 4.070 4.070 4.103 -0.033 RESID 63 (E): C 180.000 180.000 179.629 0.371 RESID 63 (E): CA 60.200 60.200 59.542 0.658 RESID 63 (E): CB 30.400 30.400 29.721 0.679 RESID 63 (E): H 8.420 8.420 8.206 0.214 RESID 64 (V): N 119.600 119.600 120.418 -0.818 RESID 64 (V): HA 4.120 4.120 4.206 -0.086 RESID 64 (V): C 180.600 180.600 178.750 1.850 RESID 64 (V): CA 65.400 65.400 66.318 -0.918 RESID 64 (V): CB 31.900 31.900 31.998 -0.098 RESID 64 (V): H 8.160 8.160 8.298 -0.138 RESID 65 (N): N 121.600 121.600 119.417 2.183 RESID 65 (N): HA 4.510 4.510 4.516 -0.006 RESID 65 (N): C 177.300 177.300 176.745 0.555 RESID 65 (N): CA 56.300 56.300 55.965 0.335 RESID 65 (N): CB 38.100 38.100 38.223 -0.123 RESID 65 (N): H 8.510 8.510 8.301 0.209 RESID 66 (D): N 117.800 117.800 117.760 0.040 RESID 66 (D): HA 4.740 4.740 4.818 -0.078 RESID 66 (D): C 177.000 177.000 176.310 0.690 RESID 66 (D): CA 54.800 54.800 53.594 1.206 RESID 66 (D): CB 41.300 41.300 41.248 0.052 RESID 66 (D): H 8.460 8.460 8.148 0.312 RESID 67 (G): N 108.600 108.600 108.008 0.592 RESID 67 (G): C 174.800 174.800 175.618 -0.818 RESID 67 (G): CA 46.000 46.000 46.450 -0.450 RESID 67 (G): H 8.100 8.100 7.618 0.482 RESID 68 (K): N 118.800 118.800 118.801 -0.001 RESID 68 (K): HA 4.310 4.310 4.220 0.090 RESID 68 (K): C 175.100 175.100 176.774 -1.674 RESID 68 (K): CA 56.400 56.400 57.003 -0.603 RESID 68 (K): CB 33.500 33.500 33.273 0.227 RESID 68 (K): H 8.410 8.410 8.355 0.055 RESID 69 (A): N 120.400 120.400 120.852 -0.452 RESID 69 (A): HA 4.610 4.610 4.725 -0.115 RESID 69 (A): C 175.900 175.900 175.532 0.368 RESID 69 (A): CA 50.500 50.500 50.871 -0.371 RESID 69 (A): CB 24.000 24.000 21.686 2.313 RESID 69 (A): H 7.510 7.510 7.746 -0.236 RESID 70 (T): N 109.800 109.800 111.476 -1.676 RESID 70 (T): HA 4.750 4.750 4.502 0.248 RESID 70 (T): C 175.600 175.600 175.854 -0.254 RESID 70 (T): CA 59.600 59.600 60.141 -0.541 RESID 70 (T): CB 70.700 70.700 70.752 -0.052 RESID 70 (T): H 7.960 7.960 8.463 -0.503 RESID 71 (T): N 111.400 111.400 114.213 -2.813 RESID 71 (T): HA 4.110 4.110 4.330 -0.220 RESID 71 (T): C 177.500 177.500 176.567 0.933 RESID 71 (T): CA 65.100 65.100 66.206 -1.106 RESID 71 (T): CB 68.900 68.900 68.627 0.273 RESID 71 (T): H 9.000 9.000 8.650 0.350 RESID 72 (E): N 122.100 122.100 121.307 0.793 RESID 72 (E): HA 3.860 3.860 4.195 -0.335 RESID 72 (E): C 177.500 177.500 179.010 -1.510 RESID 72 (E): CA 59.900 59.900 59.084 0.816 RESID 72 (E): CB 29.000 29.000 28.459 0.541 RESID 72 (E): H 8.820 8.820 8.862 -0.042 RESID 73 (Q): N 116.800 116.800 118.110 -1.310 RESID 73 (Q): HA 3.630 3.630 3.798 -0.168 RESID 73 (Q): C 174.000 174.000 176.461 -2.461 RESID 73 (Q): CA 58.000 58.000 58.053 -0.053 RESID 73 (Q): CB 28.600 28.600 28.460 0.140 RESID 73 (Q): H 7.300 7.300 7.631 -0.331 RESID 74 (Y): N 112.700 112.700 113.149 -0.449 RESID 74 (Y): HA 4.080 4.080 4.041 0.039 RESID 74 (Y): C 173.900 173.900 176.018 -2.118 RESID 74 (Y): CA 56.800 56.800 57.936 -1.136 RESID 74 (Y): CB 40.300 40.300 39.652 0.648 RESID 74 (Y): H 6.310 6.310 7.286 -0.976 RESID 75 (F): N 107.900 107.900 116.495 -8.595 RESID 75 (F): HA 4.660 4.660 4.542 0.118 RESID 75 (F): C 177.900 177.900 174.084 3.816 RESID 75 (F): CA 57.400 57.400 58.215 -0.814 RESID 75 (F): CB 39.700 39.700 39.007 0.693 RESID 75 (F): H 7.760 7.760 7.826 -0.066 RESID 76 (V): N 120.700 120.700 119.945 0.755 RESID 76 (V): HA 4.770 4.770 4.672 0.098 RESID 76 (V): C 180.000 180.000 176.564 3.436 RESID 76 (V): CA 62.900 62.900 60.710 2.190 RESID 76 (V): CB 31.200 31.200 33.879 -2.679 RESID 76 (V): H 7.010 7.010 7.640 -0.630 RESID 77 (L): N 131.600 131.600 128.146 3.454 RESID 77 (L): HA 4.030 4.030 4.087 -0.057 RESID 77 (L): C 179.000 179.000 179.195 -0.195 RESID 77 (L): CA 59.100 59.100 58.843 0.257 RESID 77 (L): CB 41.000 41.000 40.960 0.040 RESID 77 (L): H 8.880 8.880 8.673 0.207 RESID 78 (K): N 116.600 116.600 118.768 -2.168 RESID 78 (K): HA 4.210 4.210 3.879 0.331 RESID 78 (K): C 178.000 178.000 178.764 -0.764 RESID 78 (K): CA 59.100 59.100 59.338 -0.238 RESID 78 (K): CB 31.100 31.100 31.630 -0.529 RESID 78 (K): H 9.540 9.540 8.285 1.255 RESID 79 (N): N 121.400 121.400 119.364 2.036 RESID 79 (N): HA 4.650 4.650 4.475 0.175 RESID 79 (N): C 176.200 176.200 177.519 -1.319 RESID 79 (N): CA 54.600 54.600 55.235 -0.635 RESID 79 (N): CB 37.200 37.200 37.994 -0.794 RESID 79 (N): H 7.350 7.350 7.509 -0.159 RESID 80 (L): N 124.300 124.300 122.776 1.524 RESID 80 (L): HA 4.030 4.030 3.938 0.092 RESID 80 (L): C 178.700 178.700 178.041 0.659 RESID 80 (L): CA 58.800 58.800 58.147 0.653 RESID 80 (L): CB 40.800 40.800 41.668 -0.868 RESID 80 (L): H 8.260 8.260 8.580 -0.320 RESID 81 (A): N 118.100 118.100 120.149 -2.049 RESID 81 (A): HA 3.870 3.870 3.890 -0.020 RESID 81 (A): C 177.600 177.600 179.120 -1.520 RESID 81 (A): CA 55.200 55.200 54.953 0.247 RESID 81 (A): CB 17.300 17.300 18.001 -0.701 RESID 81 (A): H 8.580 8.580 7.975 0.605 RESID 82 (A): N 119.700 119.700 121.502 -1.802 RESID 82 (A): HA 4.210 4.210 4.013 0.197 RESID 82 (A): C 180.700 180.700 179.731 0.969 RESID 82 (A): CA 55.400 55.400 54.944 0.456 RESID 82 (A): CB 17.900 17.900 18.134 -0.234 RESID 82 (A): H 7.230 7.230 7.505 -0.275 RESID 83 (R): N 118.300 118.300 118.718 -0.418 RESID 83 (R): HA 4.340 4.340 4.239 0.101 RESID 83 (R): C 180.500 180.500 179.298 1.202 RESID 83 (R): CA 58.500 58.500 58.849 -0.349 RESID 83 (R): CB 31.900 31.900 29.797 2.103 RESID 83 (R): H 8.520 8.520 7.861 0.659 RESID 84 (I): N 121.300 121.300 119.913 1.387 RESID 84 (I): HA 3.380 3.380 3.633 -0.253 RESID 84 (I): C 177.300 177.300 177.839 -0.539 RESID 84 (I): CA 66.200 66.200 65.398 0.802 RESID 84 (I): CB 37.700 37.700 37.424 0.276 RESID 84 (I): H 8.350 8.350 8.206 0.144 RESID 85 (D): N 120.200 120.200 119.652 0.548 RESID 85 (D): HA 4.410 4.410 4.355 0.055 RESID 85 (D): C 180.200 180.200 178.547 1.653 RESID 85 (D): CA 58.000 58.000 57.355 0.645 RESID 85 (D): CB 39.500 39.500 40.851 -1.351 RESID 85 (D): H 8.330 8.330 7.874 0.456 RESID 86 (E): N 121.100 121.100 120.156 0.944 RESID 86 (E): HA 4.120 4.120 4.060 0.060 RESID 86 (E): C 179.800 179.800 179.348 0.452 RESID 86 (E): CA 59.300 59.300 59.354 -0.054 RESID 86 (E): CB 29.500 29.500 29.748 -0.248 RESID 86 (E): H 8.060 8.060 7.971 0.089 RESID 87 (L): N 122.700 122.700 119.439 3.261 RESID 87 (L): HA 4.200 4.200 4.074 0.126 RESID 87 (L): C 180.500 180.500 179.187 1.313 RESID 87 (L): CA 58.200 58.200 57.573 0.627 RESID 87 (L): CB 42.100 42.100 41.769 0.331 RESID 87 (L): H 8.090 8.090 7.823 0.267 RESID 88 (V): N 122.800 122.800 119.827 2.973 RESID 88 (V): HA 3.540 3.540 3.753 -0.213 RESID 88 (V): C 179.200 179.200 177.834 1.366 RESID 88 (V): CA 66.800 66.800 66.309 0.491 RESID 88 (V): CB 32.300 32.300 31.305 0.994 RESID 88 (V): H 9.030 9.030 8.004 1.026 RESID 89 (A): N 123.000 123.000 122.162 0.838 RESID 89 (A): HA 4.220 4.220 3.985 0.235 RESID 89 (A): C 180.000 180.000 178.783 1.217 RESID 89 (A): CA 54.700 54.700 54.751 -0.050 RESID 89 (A): CB 18.000 18.000 18.292 -0.292 RESID 89 (A): H 8.180 8.180 7.860 0.320 RESID 90 (A): N 120.100 120.100 120.493 -0.393 RESID 90 (A): HA 4.270 4.270 4.097 0.173 RESID 90 (A): C 179.200 179.200 179.109 0.091 RESID 90 (A): CA 53.900 53.900 54.845 -0.945 RESID 90 (A): CB 18.500 18.500 18.688 -0.188 RESID 90 (A): H 7.850 7.850 7.939 -0.089 RESID 91 (K): N 119.000 119.000 117.763 1.237 RESID 91 (K): HA 4.190 4.190 4.274 -0.084 RESID 91 (K): C 178.400 178.400 178.576 -0.176 RESID 91 (K): CA 58.500 58.500 57.717 0.783 RESID 91 (K): CB 32.400 32.400 32.145 0.255 RESID 91 (K): H 7.680 7.680 7.788 -0.108 RESID 92 (G): N 107.100 107.100 106.537 0.563 RESID 92 (G): C 174.700 174.700 174.521 0.179 RESID 92 (G): CA 46.000 46.000 46.334 -0.334 RESID 92 (G): H 8.100 8.100 7.782 0.318 RESID 93 (A): N 123.200 123.200 121.138 2.062 RESID 93 (A): HA 4.300 4.300 4.548 -0.248 RESID 93 (A): C 178.300 178.300 177.183 1.117 RESID 93 (A): CA 53.100 53.100 52.555 0.545 RESID 93 (A): CB 19.000 19.000 19.863 -0.863 RESID 93 (A): H 7.900 7.900 7.385 0.515 RESID 94 (L): N 119.800 119.800 119.424 0.376 RESID 94 (L): HA 4.270 4.270 4.474 -0.204 RESID 94 (L): C 177.900 177.900 177.457 0.443 RESID 94 (L): CA 55.900 55.900 56.026 -0.126 RESID 94 (L): CB 42.300 42.300 42.840 -0.540 RESID 94 (L): H 7.940 7.940 8.188 -0.248 RESID 95 (E): N 119.900 119.900 118.287 1.613 RESID 95 (E): HA 4.190 4.190 4.240 -0.050 RESID 95 (E): C 176.500 176.500 175.838 0.662 RESID 95 (E): CA 56.900 56.900 56.652 0.248 RESID 95 (E): CB 30.200 30.200 28.529 1.671 RESID 95 (E): H 8.100 8.100 7.657 0.443 RESID 96 (H): N 118.900 118.900 122.879 -3.979 RESID 96 (H): CA 56.300 56.300 55.205 1.095 RESID 96 (H): CB 30.300 30.300 29.847 0.453 RESID 96 (H): H 8.190 8.190 8.421 -0.231 N HA C CA CB H RESID 3 (S): 0.045 -0.041 0.136 1.573 0.044 1.115 RESID 4 (T): 0.605 -0.153 -0.134 1.697 -1.250 0.079 RESID 5 (F): -0.847 -0.324 ----- 1.099 0.117 1.400 RESID 6 (D): 0.999 -0.063 0.906 0.205 0.131 -0.515 RESID 7 (R): 0.434 -0.055 0.360 1.093 1.198 0.015 RESID 8 (V): 0.752 -0.284 -0.880 0.593 0.094 0.465 RESID 9 (A): 0.616 -0.324 -0.432 0.299 -0.633 0.618 RESID 10 (T): -2.281 -0.193 -0.957 -0.509 0.382 -0.136 RESID 11 (I): 0.246 0.297 1.928 -0.184 0.847 -0.021 RESID 12 (I): 3.542 -0.308 -1.177 1.487 0.165 0.479 RESID 13 (A): -0.238 0.328 0.806 0.415 0.593 0.297 RESID 14 (E): -2.445 0.081 -0.288 -0.616 0.727 0.042 RESID 15 (T): 0.158 -0.147 0.255 1.226 0.179 0.348 RESID 16 (C): -2.428 -0.077 -0.404 1.251 2.230 -0.007 RESID 17 (D): -0.670 0.041 -0.199 -0.207 -0.884 -0.293 RESID 18 (I): 1.615 -0.058 0.796 -0.216 1.304 -0.471 RESID 19 (P): ----- -0.274 1.721 0.709 -0.850 ----- RESID 20 (R): 4.061 -0.026 0.336 -0.695 -0.750 0.341 RESID 21 (E): 2.127 0.127 -0.120 0.152 -0.363 1.323 RESID 22 (T): 0.198 0.007 -2.092 -0.183 0.665 0.318 RESID 23 (I): -2.788 -0.247 -0.784 1.863 0.661 0.245 RESID 24 (T): -1.385 0.393 -0.344 -0.190 0.671 0.464 RESID 25 (P): ----- 0.030 -1.160 0.085 0.328 ----- RESID 26 (E): -1.960 -0.132 0.796 1.107 1.098 -1.216 RESID 27 (S): 1.519 -0.087 -1.794 2.882 0.042 0.742 RESID 28 (H): -0.457 -0.029 2.164 -0.054 1.818 1.613 RESID 29 (A): -1.522 -0.010 -2.639 0.287 0.127 0.749 RESID 30 (I): -2.634 -0.092 ----- -0.888 0.473 0.920 RESID 31 (D): 1.601 -0.243 -0.155 0.624 -1.267 0.192 RESID 32 (D): -5.022 0.394 -0.839 0.216 -0.268 0.295 RESID 33 (L): -5.861 0.229 0.002 -1.027 -1.255 -0.567 RESID 34 (G): 0.122 ----- -0.307 1.429 ----- -0.775 RESID 35 (I): -0.214 0.010 -0.455 0.844 -0.746 0.192 RESID 36 (D): -1.429 0.273 -0.094 -2.053 -0.102 -0.009 RESID 37 (S): -5.787 -0.198 0.852 0.153 -0.520 -0.362 RESID 38 (L): 2.311 0.110 1.645 0.359 -0.718 -0.081 RESID 39 (D): 1.569 -0.001 0.803 0.127 0.115 0.569 RESID 40 (F): -1.684 -0.249 0.599 1.485 -0.959 0.337 RESID 41 (L): -1.000 0.158 0.825 0.430 -0.210 -0.196 RESID 42 (D): -0.335 0.133 1.115 0.127 -0.718 -0.220 RESID 43 (I): 2.817 -0.200 -0.742 0.173 0.036 0.191 RESID 44 (A): -0.160 -0.103 -1.029 0.815 0.343 1.168 RESID 45 (F): -2.116 0.217 1.151 0.553 -0.600 -0.037 RESID 46 (A): -2.170 0.144 1.879 -0.171 1.055 -0.144 RESID 47 (I): 3.887 -0.015 -0.578 0.215 0.416 0.856 RESID 48 (D): 2.939 -0.025 1.625 -0.256 -0.612 0.846 RESID 49 (K): -0.793 0.685 -0.104 0.106 0.342 0.132 RESID 50 (A): -0.744 0.006 -0.031 0.048 0.493 0.477 RESID 51 (F): -2.831 -0.002 0.632 0.146 1.262 0.506 RESID 52 (G): 4.402 ----- 0.667 1.864 ----- 0.694 RESID 53 (I): -1.324 -0.024 -0.417 0.737 1.585 -0.170 RESID 54 (K): -1.274 -0.011 -0.073 -1.669 0.454 -0.273 RESID 55 (L): 4.160 -0.353 1.329 0.906 0.582 2.199 RESID 56 (P): ----- 0.438 -1.075 -0.217 -2.121 ----- RESID 57 (L): -0.161 -0.246 1.444 0.335 0.358 -0.020 RESID 58 (E): 1.045 0.011 0.336 0.545 0.118 0.343 RESID 59 (K): 1.253 0.059 -0.118 -0.090 0.218 -0.390 RESID 60 (W): 1.436 -0.239 -1.126 -0.066 0.641 -0.113 RESID 61 (T): -2.662 -0.479 -0.542 -0.366 0.501 0.065 RESID 62 (Q): 0.799 -0.129 -0.178 0.232 -0.032 -0.127 RESID 63 (E): -1.313 -0.033 0.371 0.658 0.679 0.214 RESID 64 (V): -0.818 -0.086 1.850 -0.918 -0.098 -0.138 RESID 65 (N): 2.183 -0.006 0.555 0.335 -0.123 0.209 RESID 66 (D): 0.040 -0.078 0.690 1.206 0.052 0.312 RESID 67 (G): 0.592 ----- -0.818 -0.450 ----- 0.482 RESID 68 (K): -0.001 0.090 -1.674 -0.603 0.227 0.055 RESID 69 (A): -0.452 -0.115 0.368 -0.371 2.313 -0.236 RESID 70 (T): -1.676 0.248 -0.254 -0.541 -0.052 -0.503 RESID 71 (T): -2.813 -0.220 0.933 -1.106 0.273 0.350 RESID 72 (E): 0.793 -0.335 -1.510 0.816 0.541 -0.042 RESID 73 (Q): -1.310 -0.168 -2.461 -0.053 0.140 -0.331 RESID 74 (Y): -0.449 0.039 -2.118 -1.136 0.648 -0.976 RESID 75 (F): -8.595 0.118 3.816 -0.814 0.693 -0.066 RESID 76 (V): 0.755 0.098 3.436 2.190 -2.679 -0.630 RESID 77 (L): 3.454 -0.057 -0.195 0.257 0.040 0.207 RESID 78 (K): -2.168 0.331 -0.764 -0.238 -0.529 1.255 RESID 79 (N): 2.036 0.175 -1.319 -0.635 -0.794 -0.159 RESID 80 (L): 1.524 0.092 0.659 0.653 -0.868 -0.320 RESID 81 (A): -2.049 -0.020 -1.520 0.247 -0.701 0.605 RESID 82 (A): -1.802 0.197 0.969 0.456 -0.234 -0.275 RESID 83 (R): -0.418 0.101 1.202 -0.349 2.103 0.659 RESID 84 (I): 1.387 -0.253 -0.539 0.802 0.276 0.144 RESID 85 (D): 0.548 0.055 1.653 0.645 -1.351 0.456 RESID 86 (E): 0.944 0.060 0.452 -0.054 -0.248 0.089 RESID 87 (L): 3.261 0.126 1.313 0.627 0.331 0.267 RESID 88 (V): 2.973 -0.213 1.366 0.491 0.994 1.026 RESID 89 (A): 0.838 0.235 1.217 -0.050 -0.292 0.320 RESID 90 (A): -0.393 0.173 0.091 -0.945 -0.188 -0.089 RESID 91 (K): 1.237 -0.084 -0.176 0.783 0.255 -0.108 RESID 92 (G): 0.563 ----- 0.179 -0.334 ----- 0.318 RESID 93 (A): 2.062 -0.248 1.117 0.545 -0.863 0.515 RESID 94 (L): 0.376 -0.204 0.443 -0.126 -0.540 -0.248 RESID 95 (E): 1.613 -0.050 0.662 0.248 1.671 0.443 RESID 96 (H): -3.979 ----- ----- 1.095 0.453 -0.231 DATA CS_STAT_INFO N RMS: 2.270 ppm Count: 91 Average Difference: 0.121 +/- 2.279 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 98 Average Difference: -0.017 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 92 Average Difference: -0.154 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 95 Average Difference: -0.242 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 91 Average Difference: -0.130 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 91 Average Difference: -0.199 +/- 0.553 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.864 -0.284 RESID 2 (T): C 174.500 174.500 173.530 0.970 RESID 2 (T): CA 61.700 61.700 61.826 -0.126 RESID 2 (T): CB 70.400 70.400 69.934 0.466 RESID 3 (S): N 120.600 120.600 120.104 0.496 RESID 3 (S): HA 4.770 4.770 4.705 0.065 RESID 3 (S): C 175.100 175.100 175.664 -0.564 RESID 3 (S): CA 58.300 58.300 57.135 1.165 RESID 3 (S): CB 65.000 65.000 65.389 -0.389 RESID 3 (S): H 9.110 9.110 8.054 1.056 RESID 4 (T): N 120.500 120.500 117.573 2.927 RESID 4 (T): HA 4.230 4.230 4.285 -0.055 RESID 4 (T): C 176.200 176.200 176.643 -0.443 RESID 4 (T): CA 67.700 67.700 67.090 0.610 RESID 4 (T): CB 67.500 67.500 68.746 -1.246 RESID 4 (T): H 8.900 8.900 8.883 0.017 RESID 5 (F): N 121.100 121.100 121.857 -0.757 RESID 5 (F): HA 3.800 3.800 4.188 -0.388 RESID 5 (F): CA 62.700 62.700 60.637 2.063 RESID 5 (F): CB 38.700 38.700 38.768 -0.068 RESID 5 (F): H 9.110 9.110 8.295 0.815 RESID 6 (D): N 119.800 119.800 119.544 0.256 RESID 6 (D): HA 3.840 3.840 3.914 -0.074 RESID 6 (D): C 179.200 179.200 178.255 0.945 RESID 6 (D): CA 57.900 57.900 57.669 0.231 RESID 6 (D): CB 40.900 40.900 40.911 -0.011 RESID 6 (D): H 8.110 8.110 8.014 0.096 RESID 7 (R): N 119.100 119.100 118.305 0.795 RESID 7 (R): HA 4.070 4.070 4.063 0.007 RESID 7 (R): C 179.400 179.400 178.887 0.513 RESID 7 (R): CA 59.300 59.300 58.351 0.949 RESID 7 (R): CB 31.100 31.100 29.881 1.219 RESID 7 (R): H 8.020 8.020 7.637 0.383 RESID 8 (V): N 120.600 120.600 120.434 0.166 RESID 8 (V): HA 3.510 3.510 3.802 -0.292 RESID 8 (V): C 176.800 176.800 177.577 -0.777 RESID 8 (V): CA 67.000 67.000 66.613 0.387 RESID 8 (V): CB 31.600 31.600 31.380 0.220 RESID 8 (V): H 8.540 8.540 8.079 0.461 RESID 9 (A): N 122.800 122.800 121.468 1.332 RESID 9 (A): HA 3.670 3.670 3.907 -0.237 RESID 9 (A): C 179.000 179.000 179.643 -0.643 RESID 9 (A): CA 55.800 55.800 55.568 0.232 RESID 9 (A): CB 17.200 17.200 17.729 -0.529 RESID 9 (A): H 8.930 8.930 8.324 0.606 RESID 10 (T): N 114.200 114.200 115.734 -1.534 RESID 10 (T): HA 3.800 3.800 3.972 -0.172 RESID 10 (T): C 175.500 175.500 176.585 -1.085 RESID 10 (T): CA 67.400 67.400 67.208 0.192 RESID 10 (T): CB 68.900 68.900 68.489 0.411 RESID 10 (T): H 7.790 7.790 7.441 0.349 RESID 11 (I): N 122.000 122.000 121.930 0.070 RESID 11 (I): HA 3.880 3.880 3.613 0.267 RESID 11 (I): C 179.700 179.700 177.969 1.731 RESID 11 (I): CA 65.500 65.500 65.541 -0.041 RESID 11 (I): CB 38.600 38.600 37.686 0.914 RESID 11 (I): H 7.760 7.760 7.796 -0.036 RESID 12 (I): N 123.000 123.000 119.746 3.254 RESID 12 (I): HA 3.410 3.410 3.607 -0.197 RESID 12 (I): C 176.800 176.800 177.697 -0.897 RESID 12 (I): CA 67.000 67.000 65.400 1.600 RESID 12 (I): CB 37.900 37.900 37.429 0.471 RESID 12 (I): H 8.760 8.760 8.117 0.643 RESID 13 (A): N 122.500 122.500 122.593 -0.093 RESID 13 (A): HA 4.270 4.270 4.167 0.103 RESID 13 (A): C 180.700 180.700 180.377 0.323 RESID 13 (A): CA 55.900 55.900 55.073 0.827 RESID 13 (A): CB 18.600 18.600 18.266 0.334 RESID 13 (A): H 8.430 8.430 8.007 0.423 RESID 14 (E): N 114.400 114.400 117.412 -3.012 RESID 14 (E): HA 4.190 4.190 4.057 0.133 RESID 14 (E): C 179.100 179.100 178.797 0.303 RESID 14 (E): CA 58.400 58.400 58.559 -0.159 RESID 14 (E): CB 30.000 30.000 29.185 0.815 RESID 14 (E): H 8.290 8.290 8.061 0.229 RESID 15 (T): N 115.300 115.300 114.593 0.707 RESID 15 (T): HA 4.080 4.080 4.165 -0.085 RESID 15 (T): C 176.200 176.200 176.177 0.023 RESID 15 (T): CA 66.500 66.500 64.831 1.669 RESID 15 (T): CB 69.400 69.400 69.660 -0.260 RESID 15 (T): H 8.400 8.400 7.808 0.592 RESID 16 (C): N 116.000 116.000 119.235 -3.235 RESID 16 (C): HA 4.570 4.570 4.629 -0.059 RESID 16 (C): C 173.700 173.700 174.353 -0.653 RESID 16 (C): CA 59.200 59.200 58.512 0.688 RESID 16 (C): CB 29.600 29.600 27.803 1.797 RESID 16 (C): H 8.150 8.150 8.076 0.074 RESID 17 (D): N 119.800 119.800 120.764 -0.964 RESID 17 (D): HA 4.410 4.410 4.347 0.063 RESID 17 (D): C 174.700 174.700 174.677 0.023 RESID 17 (D): CA 55.200 55.200 55.335 -0.135 RESID 17 (D): CB 38.900 38.900 39.267 -0.366 RESID 17 (D): H 7.730 7.730 8.250 -0.520 RESID 18 (I): N 119.100 119.100 115.602 3.498 RESID 18 (I): HA 4.590 4.590 4.748 -0.158 RESID 18 (I): C 174.200 174.200 173.473 0.727 RESID 18 (I): CA 57.800 57.800 57.748 0.052 RESID 18 (I): CB 42.000 42.000 41.359 0.640 RESID 18 (I): H 7.420 7.420 7.575 -0.155 RESID 19 (P): HA 4.370 4.370 4.709 -0.339 RESID 19 (P): C 179.400 179.400 177.043 2.357 RESID 19 (P): CA 63.100 63.100 62.890 0.210 RESID 19 (P): CB 32.100 32.100 32.386 -0.286 RESID 20 (R): N 129.000 129.000 125.831 3.169 RESID 20 (R): HA 3.860 3.860 3.963 -0.103 RESID 20 (R): C 178.500 178.500 178.314 0.186 RESID 20 (R): CA 58.800 58.800 58.347 0.453 RESID 20 (R): CB 29.500 29.500 29.165 0.335 RESID 20 (R): H 9.150 9.150 8.786 0.364 RESID 21 (E): N 117.300 117.300 117.920 -0.620 RESID 21 (E): HA 4.300 4.300 4.137 0.163 RESID 21 (E): C 177.200 177.200 177.414 -0.214 RESID 21 (E): CA 58.600 58.600 58.675 -0.075 RESID 21 (E): CB 28.500 28.500 28.791 -0.291 RESID 21 (E): H 9.830 9.830 8.496 1.334 RESID 22 (T): N 110.100 110.100 109.193 0.907 RESID 22 (T): HA 4.340 4.340 4.352 -0.012 RESID 22 (T): C 173.000 173.000 175.050 -2.050 RESID 22 (T): CA 62.300 62.300 62.221 0.079 RESID 22 (T): CB 70.000 70.000 69.521 0.479 RESID 22 (T): H 7.780 7.780 7.636 0.144 RESID 23 (I): N 122.500 122.500 125.380 -2.880 RESID 23 (I): HA 4.000 4.000 4.133 -0.134 RESID 23 (I): C 174.700 174.700 175.898 -1.198 RESID 23 (I): CA 62.600 62.600 61.179 1.421 RESID 23 (I): CB 38.500 38.500 37.581 0.919 RESID 23 (I): H 7.590 7.590 7.369 0.221 RESID 24 (T): N 118.700 118.700 120.319 -1.619 RESID 24 (T): HA 5.290 5.290 4.836 0.454 RESID 24 (T): C 174.300 174.300 174.510 -0.210 RESID 24 (T): CA 59.000 59.000 58.989 0.011 RESID 24 (T): CB 69.800 69.800 69.257 0.543 RESID 24 (T): H 8.620 8.620 7.988 0.632 RESID 25 (P): HA 3.770 3.770 3.653 0.117 RESID 25 (P): C 176.200 176.200 177.092 -0.892 RESID 25 (P): CA 64.900 64.900 64.431 0.469 RESID 25 (P): CB 31.800 31.800 31.247 0.553 RESID 26 (E): N 110.800 110.800 113.605 -2.805 RESID 26 (E): HA 4.170 4.170 4.298 -0.128 RESID 26 (E): C 176.900 176.900 176.072 0.828 RESID 26 (E): CA 56.300 56.300 55.067 1.233 RESID 26 (E): CB 29.500 29.500 28.421 1.079 RESID 26 (E): H 7.380 7.380 8.412 -1.032 RESID 27 (S): N 118.100 118.100 116.547 1.553 RESID 27 (S): HA 4.300 4.300 4.369 -0.069 RESID 27 (S): C 172.100 172.100 173.884 -1.784 RESID 27 (S): CA 61.000 61.000 58.092 2.908 RESID 27 (S): CB 64.200 64.200 64.612 -0.412 RESID 27 (S): H 8.050 8.050 7.396 0.654 RESID 28 (H): N 128.100 128.100 128.434 -0.334 RESID 28 (H): HA 4.740 4.740 4.827 -0.088 RESID 28 (H): C 178.200 178.200 175.909 2.291 RESID 28 (H): CA 56.300 56.300 55.961 0.339 RESID 28 (H): CB 32.600 32.600 30.961 1.639 RESID 28 (H): H 10.680 10.680 8.719 1.961 RESID 29 (A): N 130.100 130.100 131.690 -1.590 RESID 29 (A): HA 3.950 3.950 4.160 -0.210 RESID 29 (A): C 175.700 175.700 178.655 -2.955 RESID 29 (A): CA 55.900 55.900 55.756 0.144 RESID 29 (A): CB 18.800 18.800 19.234 -0.434 RESID 29 (A): H 9.290 9.290 8.632 0.658 RESID 30 (I): N 113.300 113.300 116.570 -3.270 RESID 30 (I): HA 4.210 4.210 4.335 -0.125 RESID 30 (I): CA 62.900 62.900 64.056 -1.156 RESID 30 (I): CB 39.100 39.100 38.684 0.416 RESID 30 (I): H 8.550 8.550 8.030 0.520 RESID 31 (D): N 120.600 120.600 118.206 2.394 RESID 31 (D): HA 4.180 4.180 4.392 -0.212 RESID 31 (D): C 177.200 177.200 177.874 -0.674 RESID 31 (D): CA 57.500 57.500 56.745 0.755 RESID 31 (D): CB 40.000 40.000 40.900 -0.900 RESID 31 (D): H 8.480 8.480 8.297 0.183 RESID 32 (D): N 114.200 114.200 119.117 -4.917 RESID 32 (D): HA 5.060 5.060 4.637 0.423 RESID 32 (D): C 177.500 177.500 178.193 -0.693 RESID 32 (D): CA 56.000 56.000 56.418 -0.418 RESID 32 (D): CB 42.200 42.200 42.019 0.181 RESID 32 (D): H 8.460 8.460 8.182 0.278 RESID 33 (L): N 113.800 113.800 118.605 -4.805 RESID 33 (L): HA 4.470 4.470 4.304 0.166 RESID 33 (L): C 177.400 177.400 177.666 -0.266 RESID 33 (L): CA 54.900 54.900 55.519 -0.619 RESID 33 (L): CB 41.200 41.200 42.419 -1.219 RESID 33 (L): H 7.220 7.220 7.988 -0.768 RESID 34 (G): N 107.000 107.000 106.962 0.038 RESID 34 (G): C 174.500 174.500 174.680 -0.180 RESID 34 (G): CA 46.900 46.900 45.597 1.303 RESID 34 (G): H 7.320 7.320 7.634 -0.314 RESID 35 (I): N 121.100 121.100 121.118 -0.018 RESID 35 (I): HA 4.070 4.070 4.150 -0.080 RESID 35 (I): C 175.300 175.300 175.323 -0.023 RESID 35 (I): CA 62.000 62.000 61.041 0.959 RESID 35 (I): CB 37.600 37.600 38.208 -0.608 RESID 35 (I): H 7.880 7.880 7.626 0.254 RESID 36 (D): N 127.300 127.300 128.636 -1.336 RESID 36 (D): HA 4.810 4.810 4.687 0.123 RESID 36 (D): C 177.100 177.100 177.158 -0.058 RESID 36 (D): CA 52.600 52.600 53.737 -1.137 RESID 36 (D): CB 42.600 42.600 43.015 -0.415 RESID 36 (D): H 8.790 8.790 8.371 0.419 RESID 37 (S): N 114.200 114.200 116.926 -2.726 RESID 37 (S): HA 4.070 4.070 4.172 -0.102 RESID 37 (S): C 176.900 176.900 176.526 0.374 RESID 37 (S): CA 62.100 62.100 61.537 0.563 RESID 37 (S): CB 62.800 62.800 63.214 -0.414 RESID 37 (S): H 8.370 8.370 8.626 -0.256 RESID 38 (L): N 122.800 122.800 117.870 4.930 RESID 38 (L): HA 4.230 4.230 4.233 -0.003 RESID 38 (L): C 180.100 180.100 177.890 2.210 RESID 38 (L): CA 57.800 57.800 58.183 -0.383 RESID 38 (L): CB 41.000 41.000 41.278 -0.278 RESID 38 (L): H 7.970 7.970 8.000 -0.030 RESID 39 (D): N 121.500 121.500 120.654 0.846 RESID 39 (D): HA 4.450 4.450 4.388 0.062 RESID 39 (D): C 179.000 179.000 178.658 0.342 RESID 39 (D): CA 57.000 57.000 57.914 -0.914 RESID 39 (D): CB 41.200 41.200 40.648 0.552 RESID 39 (D): H 8.350 8.350 7.548 0.802 RESID 40 (F): N 118.800 118.800 121.251 -2.451 RESID 40 (F): HA 4.070 4.070 4.249 -0.179 RESID 40 (F): C 177.500 177.500 177.439 0.061 RESID 40 (F): CA 61.800 61.800 61.437 0.363 RESID 40 (F): CB 38.400 38.400 39.338 -0.938 RESID 40 (F): H 8.600 8.600 7.994 0.606 RESID 41 (L): N 118.900 118.900 119.000 -0.100 RESID 41 (L): HA 3.980 3.980 3.923 0.057 RESID 41 (L): C 179.300 179.300 178.728 0.572 RESID 41 (L): CA 58.400 58.400 58.340 0.060 RESID 41 (L): CB 41.000 41.000 41.164 -0.164 RESID 41 (L): H 7.610 7.610 8.052 -0.442 RESID 42 (D): N 119.600 119.600 119.980 -0.380 RESID 42 (D): HA 4.590 4.590 4.524 0.066 RESID 42 (D): C 179.800 179.800 179.035 0.765 RESID 42 (D): CA 57.600 57.600 57.448 0.152 RESID 42 (D): CB 40.300 40.300 40.777 -0.477 RESID 42 (D): H 7.350 7.350 7.544 -0.194 RESID 43 (I): N 122.500 122.500 121.049 1.451 RESID 43 (I): HA 3.520 3.520 3.725 -0.205 RESID 43 (I): C 177.100 177.100 178.090 -0.990 RESID 43 (I): CA 65.200 65.200 65.100 0.100 RESID 43 (I): CB 37.900 37.900 37.728 0.172 RESID 43 (I): H 8.080 8.080 8.253 -0.173 RESID 44 (A): N 122.500 122.500 121.849 0.651 RESID 44 (A): HA 3.860 3.860 4.089 -0.229 RESID 44 (A): C 178.500 178.500 179.552 -1.052 RESID 44 (A): CA 55.700 55.700 54.797 0.903 RESID 44 (A): CB 18.300 18.300 18.098 0.202 RESID 44 (A): H 8.840 8.840 7.973 0.867 RESID 45 (F): N 117.300 117.300 120.334 -3.034 RESID 45 (F): HA 4.500 4.500 4.078 0.422 RESID 45 (F): C 178.300 178.300 176.644 1.656 RESID 45 (F): CA 60.600 60.600 61.067 -0.467 RESID 45 (F): CB 38.700 38.700 39.145 -0.445 RESID 45 (F): H 8.100 8.100 8.313 -0.213 RESID 46 (A): N 121.500 121.500 122.263 -0.763 RESID 46 (A): HA 4.170 4.170 3.967 0.203 RESID 46 (A): C 181.400 181.400 179.650 1.750 RESID 46 (A): CA 55.000 55.000 54.838 0.162 RESID 46 (A): CB 19.200 19.200 18.156 1.044 RESID 46 (A): H 7.770 7.770 7.820 -0.050 RESID 47 (I): N 122.800 122.800 119.495 3.305 RESID 47 (I): HA 3.780 3.780 3.766 0.014 RESID 47 (I): C 177.000 177.000 177.464 -0.464 RESID 47 (I): CA 66.000 66.000 65.756 0.244 RESID 47 (I): CB 38.000 38.000 37.713 0.287 RESID 47 (I): H 8.970 8.970 8.132 0.838 RESID 48 (D): N 123.700 123.700 120.403 3.297 RESID 48 (D): HA 4.370 4.370 4.246 0.124 RESID 48 (D): C 180.200 180.200 178.437 1.763 RESID 48 (D): CA 57.700 57.700 58.145 -0.445 RESID 48 (D): CB 40.300 40.300 40.746 -0.446 RESID 48 (D): H 8.960 8.960 8.144 0.816 RESID 49 (K): N 117.500 117.500 118.458 -0.958 RESID 49 (K): HA 4.020 4.020 3.899 0.121 RESID 49 (K): C 178.800 178.800 179.186 -0.386 RESID 49 (K): CA 58.600 58.600 58.799 -0.199 RESID 49 (K): CB 32.600 32.600 32.282 0.318 RESID 49 (K): H 7.600 7.600 7.425 0.175 RESID 50 (A): N 120.900 120.900 121.605 -0.705 RESID 50 (A): HA 4.030 4.030 3.996 0.034 RESID 50 (A): C 179.400 179.400 179.196 0.204 RESID 50 (A): CA 54.600 54.600 54.416 0.184 RESID 50 (A): CB 19.100 19.100 18.518 0.582 RESID 50 (A): H 8.150 8.150 7.649 0.501 RESID 51 (F): N 111.500 111.500 113.900 -2.400 RESID 51 (F): HA 4.540 4.540 4.435 0.105 RESID 51 (F): C 176.200 176.200 175.200 1.000 RESID 51 (F): CA 58.400 58.400 58.172 0.228 RESID 51 (F): CB 40.500 40.500 39.512 0.988 RESID 51 (F): H 8.630 8.630 7.939 0.691 RESID 52 (G): N 111.900 111.900 108.276 3.624 RESID 52 (G): C 174.900 174.900 174.319 0.581 RESID 52 (G): CA 47.500 47.500 45.679 1.821 RESID 52 (G): H 8.160 8.160 7.439 0.721 RESID 53 (I): N 110.700 110.700 113.582 -2.882 RESID 53 (I): HA 4.670 4.670 4.551 0.119 RESID 53 (I): C 173.500 173.500 173.940 -0.440 RESID 53 (I): CA 58.600 58.600 58.668 -0.068 RESID 53 (I): CB 42.900 42.900 41.288 1.612 RESID 53 (I): H 7.460 7.460 7.999 -0.539 RESID 54 (K): N 119.700 119.700 122.164 -2.464 RESID 54 (K): HA 4.610 4.610 4.688 -0.078 RESID 54 (K): C 175.900 175.900 175.558 0.342 RESID 54 (K): CA 53.300 53.300 54.491 -1.191 RESID 54 (K): CB 33.000 33.000 32.954 0.046 RESID 54 (K): H 7.970 7.970 8.127 -0.157 RESID 55 (L): N 130.500 130.500 127.824 2.676 RESID 55 (L): HA 3.850 3.850 4.613 -0.763 RESID 55 (L): C 177.200 177.200 175.595 1.605 RESID 55 (L): CA 53.300 53.300 52.450 0.850 RESID 55 (L): CB 42.000 42.000 41.731 0.269 RESID 55 (L): H 10.560 10.560 8.175 2.385 RESID 56 (P): HA 4.600 4.600 4.273 0.327 RESID 56 (P): C 174.600 174.600 175.824 -1.224 RESID 56 (P): CA 61.500 61.500 61.969 -0.469 RESID 56 (P): CB 27.400 27.400 29.787 -2.386 RESID 57 (L): N 121.500 121.500 121.282 0.218 RESID 57 (L): HA 3.410 3.410 3.149 0.261 RESID 57 (L): C 179.100 179.100 177.316 1.784 RESID 57 (L): CA 58.200 58.200 57.782 0.418 RESID 57 (L): CB 42.100 42.100 41.687 0.413 RESID 57 (L): H 7.470 7.470 7.367 0.103 RESID 58 (E): N 119.100 119.100 116.994 2.106 RESID 58 (E): HA 3.980 3.980 3.843 0.137 RESID 58 (E): C 178.500 178.500 178.432 0.068 RESID 58 (E): CA 59.900 59.900 59.258 0.642 RESID 58 (E): CB 28.700 28.700 28.457 0.243 RESID 58 (E): H 8.840 8.840 8.546 0.294 RESID 59 (K): N 121.900 121.900 121.218 0.682 RESID 59 (K): HA 4.100 4.100 4.098 0.002 RESID 59 (K): C 178.700 178.700 178.586 0.114 RESID 59 (K): CA 58.900 58.900 58.578 0.323 RESID 59 (K): CB 32.200 32.200 31.879 0.321 RESID 59 (K): H 7.420 7.420 7.209 0.211 RESID 60 (W): N 119.900 119.900 118.263 1.637 RESID 60 (W): HA 4.200 4.200 3.539 0.661 RESID 60 (W): C 178.300 178.300 178.882 -0.582 RESID 60 (W): CA 57.700 57.700 58.358 -0.658 RESID 60 (W): CB 28.600 28.600 27.884 0.716 RESID 60 (W): H 8.120 8.120 7.388 0.732 RESID 61 (T): N 113.100 113.100 116.250 -3.150 RESID 61 (T): HA 3.870 3.870 4.138 -0.268 RESID 61 (T): C 176.300 176.300 177.212 -0.912 RESID 61 (T): CA 67.100 67.100 67.091 0.009 RESID 61 (T): CB 68.900 68.900 68.655 0.245 RESID 61 (T): H 8.430 8.430 8.177 0.253 RESID 62 (Q): N 122.300 122.300 120.343 1.957 RESID 62 (Q): HA 4.040 4.040 4.072 -0.032 RESID 62 (Q): C 177.900 177.900 178.584 -0.684 RESID 62 (Q): CA 59.000 59.000 59.155 -0.155 RESID 62 (Q): CB 28.100 28.100 28.659 -0.559 RESID 62 (Q): H 7.820 7.820 7.860 -0.040 RESID 63 (E): N 119.000 119.000 119.855 -0.855 RESID 63 (E): HA 4.070 4.070 4.159 -0.089 RESID 63 (E): C 180.000 180.000 179.187 0.813 RESID 63 (E): CA 60.200 60.200 59.105 1.095 RESID 63 (E): CB 30.400 30.400 29.455 0.945 RESID 63 (E): H 8.420 8.420 8.009 0.411 RESID 64 (V): N 119.600 119.600 119.618 -0.018 RESID 64 (V): HA 4.120 4.120 3.979 0.141 RESID 64 (V): C 180.600 180.600 178.953 1.647 RESID 64 (V): CA 65.400 65.400 66.286 -0.886 RESID 64 (V): CB 31.900 31.900 31.739 0.161 RESID 64 (V): H 8.160 8.160 7.829 0.331 RESID 65 (N): N 121.600 121.600 118.625 2.975 RESID 65 (N): HA 4.510 4.510 4.557 -0.047 RESID 65 (N): C 177.300 177.300 176.857 0.443 RESID 65 (N): CA 56.300 56.300 55.667 0.633 RESID 65 (N): CB 38.100 38.100 38.077 0.023 RESID 65 (N): H 8.510 8.510 7.889 0.621 RESID 66 (D): N 117.800 117.800 117.618 0.182 RESID 66 (D): HA 4.740 4.740 4.691 0.049 RESID 66 (D): C 177.000 177.000 177.272 -0.272 RESID 66 (D): CA 54.800 54.800 54.594 0.206 RESID 66 (D): CB 41.300 41.300 40.723 0.577 RESID 66 (D): H 8.460 8.460 8.025 0.435 RESID 67 (G): N 108.600 108.600 107.927 0.673 RESID 67 (G): C 174.800 174.800 175.641 -0.841 RESID 67 (G): CA 46.000 46.000 45.907 0.093 RESID 67 (G): H 8.100 8.100 7.662 0.438 RESID 68 (K): N 118.800 118.800 118.712 0.088 RESID 68 (K): HA 4.310 4.310 4.366 -0.056 RESID 68 (K): C 175.100 175.100 176.435 -1.335 RESID 68 (K): CA 56.400 56.400 56.831 -0.431 RESID 68 (K): CB 33.500 33.500 33.439 0.061 RESID 68 (K): H 8.410 8.410 8.290 0.120 RESID 69 (A): N 120.400 120.400 120.177 0.223 RESID 69 (A): HA 4.610 4.610 4.719 -0.109 RESID 69 (A): C 175.900 175.900 175.216 0.684 RESID 69 (A): CA 50.500 50.500 51.457 -0.957 RESID 69 (A): CB 24.000 24.000 20.919 3.080 RESID 69 (A): H 7.510 7.510 7.503 0.007 RESID 70 (T): N 109.800 109.800 109.053 0.747 RESID 70 (T): HA 4.750 4.750 4.770 -0.020 RESID 70 (T): C 175.600 175.600 176.004 -0.404 RESID 70 (T): CA 59.600 59.600 59.812 -0.212 RESID 70 (T): CB 70.700 70.700 71.313 -0.613 RESID 70 (T): H 7.960 7.960 8.064 -0.104 RESID 71 (T): N 111.400 111.400 114.397 -2.997 RESID 71 (T): HA 4.110 4.110 4.335 -0.225 RESID 71 (T): C 177.500 177.500 176.593 0.907 RESID 71 (T): CA 65.100 65.100 65.859 -0.759 RESID 71 (T): CB 68.900 68.900 68.616 0.284 RESID 71 (T): H 9.000 9.000 8.631 0.369 RESID 72 (E): N 122.100 122.100 121.353 0.747 RESID 72 (E): HA 3.860 3.860 3.834 0.026 RESID 72 (E): C 177.500 177.500 178.758 -1.258 RESID 72 (E): CA 59.900 59.900 59.221 0.679 RESID 72 (E): CB 29.000 29.000 28.446 0.554 RESID 72 (E): H 8.820 8.820 9.024 -0.204 RESID 73 (Q): N 116.800 116.800 118.335 -1.535 RESID 73 (Q): HA 3.630 3.630 3.802 -0.172 RESID 73 (Q): C 174.000 174.000 176.688 -2.688 RESID 73 (Q): CA 58.000 58.000 57.998 0.002 RESID 73 (Q): CB 28.600 28.600 28.468 0.132 RESID 73 (Q): H 7.300 7.300 7.652 -0.352 RESID 74 (Y): N 112.700 112.700 113.051 -0.351 RESID 74 (Y): HA 4.080 4.080 4.057 0.023 RESID 74 (Y): C 173.900 173.900 175.880 -1.980 RESID 74 (Y): CA 56.800 56.800 58.458 -1.658 RESID 74 (Y): CB 40.300 40.300 39.597 0.703 RESID 74 (Y): H 6.310 6.310 7.293 -0.983 RESID 75 (F): N 107.900 107.900 116.354 -8.454 RESID 75 (F): HA 4.660 4.660 4.575 0.085 RESID 75 (F): C 177.900 177.900 174.199 3.701 RESID 75 (F): CA 57.400 57.400 57.861 -0.461 RESID 75 (F): CB 39.700 39.700 38.540 1.160 RESID 75 (F): H 7.760 7.760 8.017 -0.257 RESID 76 (V): N 120.700 120.700 120.284 0.416 RESID 76 (V): HA 4.770 4.770 4.413 0.357 RESID 76 (V): C 180.000 180.000 176.427 3.573 RESID 76 (V): CA 62.900 62.900 61.282 1.617 RESID 76 (V): CB 31.200 31.200 33.475 -2.275 RESID 76 (V): H 7.010 7.010 7.586 -0.576 RESID 77 (L): N 131.600 131.600 128.273 3.327 RESID 77 (L): HA 4.030 4.030 4.085 -0.055 RESID 77 (L): C 179.000 179.000 178.994 0.006 RESID 77 (L): CA 59.100 59.100 58.805 0.295 RESID 77 (L): CB 41.000 41.000 40.776 0.224 RESID 77 (L): H 8.880 8.880 8.741 0.139 RESID 78 (K): N 116.600 116.600 118.836 -2.236 RESID 78 (K): HA 4.210 4.210 3.835 0.375 RESID 78 (K): C 178.000 178.000 178.803 -0.803 RESID 78 (K): CA 59.100 59.100 59.241 -0.141 RESID 78 (K): CB 31.100 31.100 31.579 -0.479 RESID 78 (K): H 9.540 9.540 8.336 1.204 RESID 79 (N): N 121.400 121.400 119.114 2.286 RESID 79 (N): HA 4.650 4.650 4.464 0.186 RESID 79 (N): C 176.200 176.200 177.276 -1.076 RESID 79 (N): CA 54.600 54.600 55.185 -0.585 RESID 79 (N): CB 37.200 37.200 38.111 -0.911 RESID 79 (N): H 7.350 7.350 7.694 -0.344 RESID 80 (L): N 124.300 124.300 123.033 1.267 RESID 80 (L): HA 4.030 4.030 3.918 0.112 RESID 80 (L): C 178.700 178.700 178.035 0.665 RESID 80 (L): CA 58.800 58.800 57.991 0.809 RESID 80 (L): CB 40.800 40.800 41.671 -0.871 RESID 80 (L): H 8.260 8.260 8.480 -0.220 RESID 81 (A): N 118.100 118.100 120.008 -1.908 RESID 81 (A): HA 3.870 3.870 3.858 0.012 RESID 81 (A): C 177.600 177.600 179.038 -1.438 RESID 81 (A): CA 55.200 55.200 54.816 0.384 RESID 81 (A): CB 17.300 17.300 17.981 -0.681 RESID 81 (A): H 8.580 8.580 8.038 0.542 RESID 82 (A): N 119.700 119.700 121.705 -2.005 RESID 82 (A): HA 4.210 4.210 4.008 0.202 RESID 82 (A): C 180.700 180.700 179.628 1.072 RESID 82 (A): CA 55.400 55.400 54.882 0.518 RESID 82 (A): CB 17.900 17.900 18.131 -0.231 RESID 82 (A): H 7.230 7.230 7.636 -0.406 RESID 83 (R): N 118.300 118.300 118.557 -0.257 RESID 83 (R): HA 4.340 4.340 4.159 0.181 RESID 83 (R): C 180.500 180.500 179.172 1.328 RESID 83 (R): CA 58.500 58.500 58.660 -0.160 RESID 83 (R): CB 31.900 31.900 29.645 2.256 RESID 83 (R): H 8.520 8.520 7.712 0.808 RESID 84 (I): N 121.300 121.300 119.803 1.497 RESID 84 (I): HA 3.380 3.380 3.618 -0.238 RESID 84 (I): C 177.300 177.300 177.622 -0.322 RESID 84 (I): CA 66.200 66.200 65.332 0.869 RESID 84 (I): CB 37.700 37.700 37.404 0.296 RESID 84 (I): H 8.350 8.350 8.107 0.243 RESID 85 (D): N 120.200 120.200 119.654 0.546 RESID 85 (D): HA 4.410 4.410 4.232 0.178 RESID 85 (D): C 180.200 180.200 178.265 1.935 RESID 85 (D): CA 58.000 58.000 57.572 0.428 RESID 85 (D): CB 39.500 39.500 41.109 -1.609 RESID 85 (D): H 8.330 8.330 7.927 0.403 RESID 86 (E): N 121.100 121.100 119.145 1.955 RESID 86 (E): HA 4.120 4.120 4.086 0.034 RESID 86 (E): C 179.800 179.800 179.203 0.597 RESID 86 (E): CA 59.300 59.300 58.882 0.418 RESID 86 (E): CB 29.500 29.500 29.359 0.141 RESID 86 (E): H 8.060 8.060 8.068 -0.008 RESID 87 (L): N 122.700 122.700 120.344 2.356 RESID 87 (L): HA 4.200 4.200 4.091 0.109 RESID 87 (L): C 180.500 180.500 179.164 1.336 RESID 87 (L): CA 58.200 58.200 57.443 0.757 RESID 87 (L): CB 42.100 42.100 41.957 0.143 RESID 87 (L): H 8.090 8.090 7.478 0.612 RESID 88 (V): N 122.800 122.800 120.051 2.749 RESID 88 (V): HA 3.540 3.540 3.701 -0.161 RESID 88 (V): C 179.200 179.200 178.168 1.032 RESID 88 (V): CA 66.800 66.800 66.513 0.287 RESID 88 (V): CB 32.300 32.300 31.226 1.074 RESID 88 (V): H 9.030 9.030 7.965 1.065 RESID 89 (A): N 123.000 123.000 121.308 1.692 RESID 89 (A): HA 4.220 4.220 4.125 0.095 RESID 89 (A): C 180.000 180.000 178.969 1.031 RESID 89 (A): CA 54.700 54.700 54.952 -0.252 RESID 89 (A): CB 18.000 18.000 18.155 -0.155 RESID 89 (A): H 8.180 8.180 8.098 0.082 RESID 90 (A): N 120.100 120.100 120.387 -0.287 RESID 90 (A): HA 4.270 4.270 4.155 0.115 RESID 90 (A): C 179.200 179.200 179.646 -0.446 RESID 90 (A): CA 53.900 53.900 54.700 -0.800 RESID 90 (A): CB 18.500 18.500 18.790 -0.290 RESID 90 (A): H 7.850 7.850 7.665 0.185 RESID 91 (K): N 119.000 119.000 117.957 1.043 RESID 91 (K): HA 4.190 4.190 4.232 -0.042 RESID 91 (K): C 178.400 178.400 179.035 -0.635 RESID 91 (K): CA 58.500 58.500 57.461 1.039 RESID 91 (K): CB 32.400 32.400 32.080 0.320 RESID 91 (K): H 7.680 7.680 7.955 -0.275 RESID 92 (G): N 107.100 107.100 108.810 -1.710 RESID 92 (G): C 174.700 174.700 174.814 -0.114 RESID 92 (G): CA 46.000 46.000 46.802 -0.802 RESID 92 (G): H 8.100 8.100 7.982 0.118 RESID 93 (A): N 123.200 123.200 121.884 1.316 RESID 93 (A): HA 4.300 4.300 4.286 0.014 RESID 93 (A): C 178.300 178.300 177.219 1.081 RESID 93 (A): CA 53.100 53.100 52.701 0.399 RESID 93 (A): CB 19.000 19.000 19.014 -0.014 RESID 93 (A): H 7.900 7.900 8.127 -0.227 RESID 94 (L): N 119.800 119.800 117.710 2.090 RESID 94 (L): HA 4.270 4.270 4.716 -0.446 RESID 94 (L): C 177.900 177.900 176.180 1.720 RESID 94 (L): CA 55.900 55.900 53.154 2.746 RESID 94 (L): CB 42.300 42.300 44.438 -2.139 RESID 94 (L): H 7.940 7.940 7.609 0.331 RESID 95 (E): N 119.900 119.900 118.051 1.849 RESID 95 (E): HA 4.190 4.190 4.232 -0.042 RESID 95 (E): C 176.500 176.500 177.883 -1.383 RESID 95 (E): CA 56.900 56.900 57.516 -0.616 RESID 95 (E): CB 30.200 30.200 29.706 0.494 RESID 95 (E): H 8.100 8.100 8.612 -0.512 RESID 96 (H): N 118.900 118.900 115.980 2.920 RESID 96 (H): CA 56.300 56.300 58.392 -2.092 RESID 96 (H): CB 30.300 30.300 28.753 1.547 RESID 96 (H): H 8.190 8.190 8.378 -0.188 N HA C CA CB H RESID 3 (S): 0.496 0.065 -0.564 1.165 -0.389 1.056 RESID 4 (T): 2.927 -0.055 -0.443 0.610 -1.246 0.017 RESID 5 (F): -0.757 -0.388 ----- 2.063 -0.068 0.815 RESID 6 (D): 0.256 -0.074 0.945 0.231 -0.011 0.096 RESID 7 (R): 0.795 0.007 0.513 0.949 1.219 0.383 RESID 8 (V): 0.166 -0.292 -0.777 0.387 0.220 0.461 RESID 9 (A): 1.332 -0.237 -0.643 0.232 -0.529 0.606 RESID 10 (T): -1.534 -0.172 -1.085 0.192 0.411 0.349 RESID 11 (I): 0.070 0.267 1.731 -0.041 0.914 -0.036 RESID 12 (I): 3.254 -0.197 -0.897 1.600 0.471 0.643 RESID 13 (A): -0.093 0.103 0.323 0.827 0.334 0.423 RESID 14 (E): -3.012 0.133 0.303 -0.159 0.815 0.229 RESID 15 (T): 0.707 -0.085 0.023 1.669 -0.260 0.592 RESID 16 (C): -3.235 -0.059 -0.653 0.688 1.797 0.074 RESID 17 (D): -0.964 0.063 0.023 -0.135 -0.366 -0.520 RESID 18 (I): 3.498 -0.158 0.727 0.052 0.640 -0.155 RESID 19 (P): ----- -0.339 2.357 0.210 -0.286 ----- RESID 20 (R): 3.169 -0.103 0.186 0.453 0.335 0.364 RESID 21 (E): -0.620 0.163 -0.214 -0.075 -0.291 1.334 RESID 22 (T): 0.907 -0.012 -2.050 0.079 0.479 0.144 RESID 23 (I): -2.880 -0.134 -1.198 1.421 0.919 0.221 RESID 24 (T): -1.619 0.454 -0.210 0.011 0.543 0.632 RESID 25 (P): ----- 0.117 -0.892 0.469 0.553 ----- RESID 26 (E): -2.805 -0.128 0.828 1.233 1.079 -1.032 RESID 27 (S): 1.553 -0.069 -1.784 2.908 -0.412 0.654 RESID 28 (H): -0.334 -0.088 2.291 0.339 1.639 1.961 RESID 29 (A): -1.590 -0.210 -2.955 0.144 -0.434 0.658 RESID 30 (I): -3.270 -0.125 ----- -1.156 0.416 0.520 RESID 31 (D): 2.394 -0.212 -0.674 0.755 -0.900 0.183 RESID 32 (D): -4.917 0.423 -0.693 -0.418 0.181 0.278 RESID 33 (L): -4.805 0.166 -0.266 -0.619 -1.219 -0.768 RESID 34 (G): 0.038 ----- -0.180 1.303 ----- -0.314 RESID 35 (I): -0.018 -0.080 -0.023 0.959 -0.608 0.254 RESID 36 (D): -1.336 0.123 -0.058 -1.137 -0.415 0.419 RESID 37 (S): -2.726 -0.102 0.374 0.563 -0.414 -0.256 RESID 38 (L): 4.930 -0.003 2.210 -0.383 -0.278 -0.030 RESID 39 (D): 0.846 0.062 0.342 -0.914 0.552 0.802 RESID 40 (F): -2.451 -0.179 0.061 0.363 -0.938 0.606 RESID 41 (L): -0.100 0.057 0.572 0.060 -0.164 -0.442 RESID 42 (D): -0.380 0.066 0.765 0.152 -0.477 -0.194 RESID 43 (I): 1.451 -0.205 -0.990 0.100 0.172 -0.173 RESID 44 (A): 0.651 -0.229 -1.052 0.903 0.202 0.867 RESID 45 (F): -3.034 0.422 1.656 -0.467 -0.445 -0.213 RESID 46 (A): -0.763 0.203 1.750 0.162 1.044 -0.050 RESID 47 (I): 3.305 0.014 -0.464 0.244 0.287 0.838 RESID 48 (D): 3.297 0.124 1.763 -0.445 -0.446 0.816 RESID 49 (K): -0.958 0.121 -0.386 -0.199 0.318 0.175 RESID 50 (A): -0.705 0.034 0.204 0.184 0.582 0.501 RESID 51 (F): -2.400 0.105 1.000 0.228 0.988 0.691 RESID 52 (G): 3.624 ----- 0.581 1.821 ----- 0.721 RESID 53 (I): -2.882 0.119 -0.440 -0.068 1.612 -0.539 RESID 54 (K): -2.464 -0.078 0.342 -1.191 0.046 -0.157 RESID 55 (L): 2.676 -0.763 1.605 0.850 0.269 2.385 RESID 56 (P): ----- 0.327 -1.224 -0.469 -2.386 ----- RESID 57 (L): 0.218 0.261 1.784 0.418 0.413 0.103 RESID 58 (E): 2.106 0.137 0.068 0.642 0.243 0.294 RESID 59 (K): 0.682 0.002 0.114 0.323 0.321 0.211 RESID 60 (W): 1.637 0.661 -0.582 -0.658 0.716 0.732 RESID 61 (T): -3.150 -0.268 -0.912 0.009 0.245 0.253 RESID 62 (Q): 1.957 -0.032 -0.684 -0.155 -0.559 -0.040 RESID 63 (E): -0.855 -0.089 0.813 1.095 0.945 0.411 RESID 64 (V): -0.018 0.141 1.647 -0.886 0.161 0.331 RESID 65 (N): 2.975 -0.047 0.443 0.633 0.023 0.621 RESID 66 (D): 0.182 0.049 -0.272 0.206 0.577 0.435 RESID 67 (G): 0.673 ----- -0.841 0.093 ----- 0.438 RESID 68 (K): 0.088 -0.056 -1.335 -0.431 0.061 0.120 RESID 69 (A): 0.223 -0.109 0.684 -0.957 3.080 0.007 RESID 70 (T): 0.747 -0.020 -0.404 -0.212 -0.613 -0.104 RESID 71 (T): -2.997 -0.225 0.907 -0.759 0.284 0.369 RESID 72 (E): 0.747 0.026 -1.258 0.679 0.554 -0.204 RESID 73 (Q): -1.535 -0.172 -2.688 0.002 0.132 -0.352 RESID 74 (Y): -0.351 0.023 -1.980 -1.658 0.703 -0.983 RESID 75 (F): -8.454 0.085 3.701 -0.461 1.160 -0.257 RESID 76 (V): 0.416 0.357 3.573 1.617 -2.275 -0.576 RESID 77 (L): 3.327 -0.055 0.006 0.295 0.224 0.139 RESID 78 (K): -2.236 0.375 -0.803 -0.141 -0.479 1.204 RESID 79 (N): 2.286 0.186 -1.076 -0.585 -0.911 -0.344 RESID 80 (L): 1.267 0.112 0.665 0.809 -0.871 -0.220 RESID 81 (A): -1.908 0.012 -1.438 0.384 -0.681 0.542 RESID 82 (A): -2.005 0.202 1.072 0.518 -0.231 -0.406 RESID 83 (R): -0.257 0.181 1.328 -0.160 2.256 0.808 RESID 84 (I): 1.497 -0.238 -0.322 0.869 0.296 0.243 RESID 85 (D): 0.546 0.178 1.935 0.428 -1.609 0.403 RESID 86 (E): 1.955 0.034 0.597 0.418 0.141 -0.008 RESID 87 (L): 2.356 0.109 1.336 0.757 0.143 0.612 RESID 88 (V): 2.749 -0.161 1.032 0.287 1.074 1.065 RESID 89 (A): 1.692 0.095 1.031 -0.252 -0.155 0.082 RESID 90 (A): -0.287 0.115 -0.446 -0.800 -0.290 0.185 RESID 91 (K): 1.043 -0.042 -0.635 1.039 0.320 -0.275 RESID 92 (G): -1.710 ----- -0.114 -0.802 ----- 0.118 RESID 93 (A): 1.316 0.014 1.081 0.399 -0.014 -0.227 RESID 94 (L): 2.090 -0.446 1.720 2.746 -2.139 0.331 RESID 95 (E): 1.849 -0.042 -1.383 -0.616 0.494 -0.512 RESID 96 (H): 2.920 ----- ----- -2.092 1.547 -0.188 DATA CS_STAT_INFO N RMS: 2.258 ppm Count: 91 Average Difference: -0.038 +/- 2.270 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 98 Average Difference: -0.028 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 92 Average Difference: -0.130 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 95 Average Difference: -0.228 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 91 Average Difference: -0.130 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 91 Average Difference: -0.245 +/- 0.551 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.462 0.118 RESID 2 (T): C 174.500 174.500 173.791 0.709 RESID 2 (T): CA 61.700 61.700 62.159 -0.459 RESID 2 (T): CB 70.400 70.400 67.401 2.999 RESID 3 (S): N 120.600 120.600 118.887 1.713 RESID 3 (S): HA 4.770 4.770 4.495 0.275 RESID 3 (S): C 175.100 175.100 175.787 -0.687 RESID 3 (S): CA 58.300 58.300 58.411 -0.111 RESID 3 (S): CB 65.000 65.000 64.185 0.815 RESID 3 (S): H 9.110 9.110 7.881 1.229 RESID 4 (T): N 120.500 120.500 125.159 -4.659 RESID 4 (T): HA 4.230 4.230 4.347 -0.117 RESID 4 (T): C 176.200 176.200 176.157 0.043 RESID 4 (T): CA 67.700 67.700 66.363 1.337 RESID 4 (T): CB 67.500 67.500 68.739 -1.239 RESID 4 (T): H 8.900 8.900 8.890 0.010 RESID 5 (F): N 121.100 121.100 121.095 0.005 RESID 5 (F): HA 3.800 3.800 4.186 -0.386 RESID 5 (F): CA 62.700 62.700 60.953 1.747 RESID 5 (F): CB 38.700 38.700 38.582 0.118 RESID 5 (F): H 9.110 9.110 8.210 0.900 RESID 6 (D): N 119.800 119.800 119.027 0.773 RESID 6 (D): HA 3.840 3.840 3.903 -0.063 RESID 6 (D): C 179.200 179.200 178.310 0.890 RESID 6 (D): CA 57.900 57.900 57.562 0.338 RESID 6 (D): CB 40.900 40.900 40.986 -0.086 RESID 6 (D): H 8.110 8.110 7.669 0.441 RESID 7 (R): N 119.100 119.100 118.551 0.549 RESID 7 (R): HA 4.070 4.070 4.102 -0.032 RESID 7 (R): C 179.400 179.400 178.833 0.567 RESID 7 (R): CA 59.300 59.300 58.038 1.262 RESID 7 (R): CB 31.100 31.100 29.746 1.354 RESID 7 (R): H 8.020 8.020 7.794 0.226 RESID 8 (V): N 120.600 120.600 119.931 0.669 RESID 8 (V): HA 3.510 3.510 3.909 -0.399 RESID 8 (V): C 176.800 176.800 177.872 -1.072 RESID 8 (V): CA 67.000 67.000 65.383 1.617 RESID 8 (V): CB 31.600 31.600 30.801 0.799 RESID 8 (V): H 8.540 8.540 7.967 0.573 RESID 9 (A): N 122.800 122.800 122.486 0.314 RESID 9 (A): HA 3.670 3.670 3.963 -0.293 RESID 9 (A): C 179.000 179.000 179.562 -0.562 RESID 9 (A): CA 55.800 55.800 55.475 0.325 RESID 9 (A): CB 17.200 17.200 17.945 -0.745 RESID 9 (A): H 8.930 8.930 8.334 0.596 RESID 10 (T): N 114.200 114.200 116.304 -2.104 RESID 10 (T): HA 3.800 3.800 3.926 -0.126 RESID 10 (T): C 175.500 175.500 176.501 -1.001 RESID 10 (T): CA 67.400 67.400 67.416 -0.016 RESID 10 (T): CB 68.900 68.900 68.735 0.165 RESID 10 (T): H 7.790 7.790 7.697 0.093 RESID 11 (I): N 122.000 122.000 122.086 -0.086 RESID 11 (I): HA 3.880 3.880 3.605 0.275 RESID 11 (I): C 179.700 179.700 177.834 1.866 RESID 11 (I): CA 65.500 65.500 65.686 -0.186 RESID 11 (I): CB 38.600 38.600 37.652 0.948 RESID 11 (I): H 7.760 7.760 7.777 -0.017 RESID 12 (I): N 123.000 123.000 119.992 3.008 RESID 12 (I): HA 3.410 3.410 3.630 -0.220 RESID 12 (I): C 176.800 176.800 177.880 -1.080 RESID 12 (I): CA 67.000 67.000 65.315 1.685 RESID 12 (I): CB 37.900 37.900 37.761 0.139 RESID 12 (I): H 8.760 8.760 8.256 0.504 RESID 13 (A): N 122.500 122.500 121.906 0.594 RESID 13 (A): HA 4.270 4.270 3.838 0.432 RESID 13 (A): C 180.700 180.700 179.785 0.915 RESID 13 (A): CA 55.900 55.900 55.421 0.479 RESID 13 (A): CB 18.600 18.600 18.182 0.418 RESID 13 (A): H 8.430 8.430 8.040 0.390 RESID 14 (E): N 114.400 114.400 116.970 -2.570 RESID 14 (E): HA 4.190 4.190 4.086 0.104 RESID 14 (E): C 179.100 179.100 179.003 0.097 RESID 14 (E): CA 58.400 58.400 58.559 -0.159 RESID 14 (E): CB 30.000 30.000 29.422 0.578 RESID 14 (E): H 8.290 8.290 8.144 0.146 RESID 15 (T): N 115.300 115.300 113.711 1.589 RESID 15 (T): HA 4.080 4.080 4.237 -0.157 RESID 15 (T): C 176.200 176.200 175.911 0.289 RESID 15 (T): CA 66.500 66.500 64.925 1.575 RESID 15 (T): CB 69.400 69.400 69.657 -0.257 RESID 15 (T): H 8.400 8.400 7.733 0.667 RESID 16 (C): N 116.000 116.000 118.291 -2.291 RESID 16 (C): HA 4.570 4.570 4.638 -0.068 RESID 16 (C): C 173.700 173.700 174.020 -0.320 RESID 16 (C): CA 59.200 59.200 59.205 -0.005 RESID 16 (C): CB 29.600 29.600 29.249 0.351 RESID 16 (C): H 8.150 8.150 7.826 0.324 RESID 17 (D): N 119.800 119.800 120.477 -0.677 RESID 17 (D): HA 4.410 4.410 4.359 0.051 RESID 17 (D): C 174.700 174.700 174.802 -0.102 RESID 17 (D): CA 55.200 55.200 55.417 -0.217 RESID 17 (D): CB 38.900 38.900 39.469 -0.569 RESID 17 (D): H 7.730 7.730 8.000 -0.270 RESID 18 (I): N 119.100 119.100 115.951 3.149 RESID 18 (I): HA 4.590 4.590 4.679 -0.089 RESID 18 (I): C 174.200 174.200 173.288 0.912 RESID 18 (I): CA 57.800 57.800 57.730 0.070 RESID 18 (I): CB 42.000 42.000 40.816 1.184 RESID 18 (I): H 7.420 7.420 7.541 -0.121 RESID 19 (P): HA 4.370 4.370 4.774 -0.404 RESID 19 (P): C 179.400 179.400 177.274 2.126 RESID 19 (P): CA 63.100 63.100 62.562 0.538 RESID 19 (P): CB 32.100 32.100 32.332 -0.232 RESID 20 (R): N 129.000 129.000 126.295 2.705 RESID 20 (R): HA 3.860 3.860 3.970 -0.110 RESID 20 (R): C 178.500 178.500 177.623 0.877 RESID 20 (R): CA 58.800 58.800 58.598 0.202 RESID 20 (R): CB 29.500 29.500 29.547 -0.047 RESID 20 (R): H 9.150 9.150 8.755 0.395 RESID 21 (E): N 117.300 117.300 116.475 0.825 RESID 21 (E): HA 4.300 4.300 4.257 0.043 RESID 21 (E): C 177.200 177.200 177.148 0.052 RESID 21 (E): CA 58.600 58.600 57.979 0.621 RESID 21 (E): CB 28.500 28.500 28.465 0.035 RESID 21 (E): H 9.830 9.830 8.545 1.285 RESID 22 (T): N 110.100 110.100 111.161 -1.061 RESID 22 (T): HA 4.340 4.340 4.312 0.028 RESID 22 (T): C 173.000 173.000 175.157 -2.157 RESID 22 (T): CA 62.300 62.300 63.030 -0.730 RESID 22 (T): CB 70.000 70.000 69.381 0.619 RESID 22 (T): H 7.780 7.780 7.633 0.147 RESID 23 (I): N 122.500 122.500 125.482 -2.982 RESID 23 (I): HA 4.000 4.000 4.066 -0.066 RESID 23 (I): C 174.700 174.700 176.164 -1.464 RESID 23 (I): CA 62.600 62.600 61.289 1.311 RESID 23 (I): CB 38.500 38.500 37.428 1.072 RESID 23 (I): H 7.590 7.590 7.300 0.290 RESID 24 (T): N 118.700 118.700 121.501 -2.801 RESID 24 (T): HA 5.290 5.290 4.902 0.388 RESID 24 (T): C 174.300 174.300 174.502 -0.202 RESID 24 (T): CA 59.000 59.000 59.433 -0.433 RESID 24 (T): CB 69.800 69.800 68.888 0.912 RESID 24 (T): H 8.620 8.620 8.386 0.234 RESID 25 (P): HA 3.770 3.770 3.604 0.166 RESID 25 (P): C 176.200 176.200 177.326 -1.126 RESID 25 (P): CA 64.900 64.900 64.633 0.267 RESID 25 (P): CB 31.800 31.800 31.323 0.477 RESID 26 (E): N 110.800 110.800 113.226 -2.426 RESID 26 (E): HA 4.170 4.170 4.275 -0.105 RESID 26 (E): C 176.900 176.900 176.296 0.604 RESID 26 (E): CA 56.300 56.300 55.759 0.541 RESID 26 (E): CB 29.500 29.500 28.754 0.746 RESID 26 (E): H 7.380 7.380 8.496 -1.116 RESID 27 (S): N 118.100 118.100 118.164 -0.064 RESID 27 (S): HA 4.300 4.300 4.453 -0.153 RESID 27 (S): C 172.100 172.100 173.741 -1.641 RESID 27 (S): CA 61.000 61.000 58.886 2.114 RESID 27 (S): CB 64.200 64.200 63.603 0.596 RESID 27 (S): H 8.050 8.050 7.577 0.473 RESID 28 (H): N 128.100 128.100 127.487 0.613 RESID 28 (H): HA 4.740 4.740 4.762 -0.022 RESID 28 (H): C 178.200 178.200 176.040 2.160 RESID 28 (H): CA 56.300 56.300 56.298 0.002 RESID 28 (H): CB 32.600 32.600 31.015 1.585 RESID 28 (H): H 10.680 10.680 9.055 1.625 RESID 29 (A): N 130.100 130.100 131.951 -1.851 RESID 29 (A): HA 3.950 3.950 4.109 -0.159 RESID 29 (A): C 175.700 175.700 178.674 -2.974 RESID 29 (A): CA 55.900 55.900 55.942 -0.042 RESID 29 (A): CB 18.800 18.800 19.130 -0.330 RESID 29 (A): H 9.290 9.290 8.829 0.461 RESID 30 (I): N 113.300 113.300 116.007 -2.707 RESID 30 (I): HA 4.210 4.210 4.458 -0.248 RESID 30 (I): CA 62.900 62.900 63.919 -1.019 RESID 30 (I): CB 39.100 39.100 38.745 0.355 RESID 30 (I): H 8.550 8.550 7.996 0.554 RESID 31 (D): N 120.600 120.600 119.386 1.214 RESID 31 (D): HA 4.180 4.180 4.455 -0.275 RESID 31 (D): C 177.200 177.200 177.545 -0.345 RESID 31 (D): CA 57.500 57.500 56.998 0.502 RESID 31 (D): CB 40.000 40.000 41.175 -1.175 RESID 31 (D): H 8.480 8.480 8.428 0.052 RESID 32 (D): N 114.200 114.200 119.007 -4.807 RESID 32 (D): HA 5.060 5.060 4.654 0.406 RESID 32 (D): C 177.500 177.500 178.051 -0.551 RESID 32 (D): CA 56.000 56.000 55.825 0.175 RESID 32 (D): CB 42.200 42.200 41.917 0.283 RESID 32 (D): H 8.460 8.460 7.951 0.509 RESID 33 (L): N 113.800 113.800 118.260 -4.460 RESID 33 (L): HA 4.470 4.470 4.454 0.016 RESID 33 (L): C 177.400 177.400 177.245 0.155 RESID 33 (L): CA 54.900 54.900 55.309 -0.409 RESID 33 (L): CB 41.200 41.200 42.749 -1.549 RESID 33 (L): H 7.220 7.220 7.995 -0.775 RESID 34 (G): N 107.000 107.000 107.158 -0.158 RESID 34 (G): C 174.500 174.500 174.644 -0.144 RESID 34 (G): CA 46.900 46.900 45.499 1.401 RESID 34 (G): H 7.320 7.320 7.722 -0.402 RESID 35 (I): N 121.100 121.100 120.506 0.594 RESID 35 (I): HA 4.070 4.070 4.120 -0.050 RESID 35 (I): C 175.300 175.300 175.281 0.019 RESID 35 (I): CA 62.000 62.000 61.350 0.650 RESID 35 (I): CB 37.600 37.600 38.189 -0.589 RESID 35 (I): H 7.880 7.880 8.195 -0.315 RESID 36 (D): N 127.300 127.300 128.714 -1.414 RESID 36 (D): HA 4.810 4.810 4.602 0.208 RESID 36 (D): C 177.100 177.100 177.055 0.045 RESID 36 (D): CA 52.600 52.600 54.040 -1.440 RESID 36 (D): CB 42.600 42.600 43.018 -0.418 RESID 36 (D): H 8.790 8.790 8.380 0.410 RESID 37 (S): N 114.200 114.200 117.392 -3.192 RESID 37 (S): HA 4.070 4.070 4.299 -0.229 RESID 37 (S): C 176.900 176.900 176.056 0.844 RESID 37 (S): CA 62.100 62.100 61.777 0.323 RESID 37 (S): CB 62.800 62.800 63.140 -0.340 RESID 37 (S): H 8.370 8.370 8.739 -0.369 RESID 38 (L): N 122.800 122.800 118.839 3.961 RESID 38 (L): HA 4.230 4.230 4.325 -0.095 RESID 38 (L): C 180.100 180.100 177.858 2.242 RESID 38 (L): CA 57.800 57.800 58.104 -0.304 RESID 38 (L): CB 41.000 41.000 41.217 -0.217 RESID 38 (L): H 7.970 7.970 7.930 0.040 RESID 39 (D): N 121.500 121.500 120.549 0.951 RESID 39 (D): HA 4.450 4.450 4.693 -0.243 RESID 39 (D): C 179.000 179.000 178.931 0.069 RESID 39 (D): CA 57.000 57.000 57.656 -0.656 RESID 39 (D): CB 41.200 41.200 40.612 0.588 RESID 39 (D): H 8.350 8.350 8.132 0.218 RESID 40 (F): N 118.800 118.800 121.092 -2.292 RESID 40 (F): HA 4.070 4.070 4.241 -0.171 RESID 40 (F): C 177.500 177.500 177.162 0.338 RESID 40 (F): CA 61.800 61.800 61.091 0.709 RESID 40 (F): CB 38.400 38.400 39.296 -0.896 RESID 40 (F): H 8.600 8.600 8.300 0.300 RESID 41 (L): N 118.900 118.900 119.199 -0.299 RESID 41 (L): HA 3.980 3.980 3.933 0.047 RESID 41 (L): C 179.300 179.300 178.700 0.600 RESID 41 (L): CA 58.400 58.400 58.127 0.273 RESID 41 (L): CB 41.000 41.000 41.148 -0.148 RESID 41 (L): H 7.610 7.610 7.845 -0.235 RESID 42 (D): N 119.600 119.600 120.296 -0.696 RESID 42 (D): HA 4.590 4.590 4.418 0.172 RESID 42 (D): C 179.800 179.800 178.829 0.971 RESID 42 (D): CA 57.600 57.600 57.394 0.206 RESID 42 (D): CB 40.300 40.300 40.491 -0.191 RESID 42 (D): H 7.350 7.350 7.815 -0.465 RESID 43 (I): N 122.500 122.500 120.956 1.544 RESID 43 (I): HA 3.520 3.520 3.708 -0.188 RESID 43 (I): C 177.100 177.100 177.761 -0.661 RESID 43 (I): CA 65.200 65.200 64.599 0.601 RESID 43 (I): CB 37.900 37.900 37.458 0.442 RESID 43 (I): H 8.080 8.080 7.590 0.490 RESID 44 (A): N 122.500 122.500 121.999 0.501 RESID 44 (A): HA 3.860 3.860 3.998 -0.138 RESID 44 (A): C 178.500 178.500 179.582 -1.082 RESID 44 (A): CA 55.700 55.700 54.927 0.773 RESID 44 (A): CB 18.300 18.300 17.941 0.359 RESID 44 (A): H 8.840 8.840 7.878 0.962 RESID 45 (F): N 117.300 117.300 120.052 -2.752 RESID 45 (F): HA 4.500 4.500 4.021 0.479 RESID 45 (F): C 178.300 178.300 176.724 1.576 RESID 45 (F): CA 60.600 60.600 61.425 -0.826 RESID 45 (F): CB 38.700 38.700 39.136 -0.436 RESID 45 (F): H 8.100 8.100 8.192 -0.092 RESID 46 (A): N 121.500 121.500 121.948 -0.448 RESID 46 (A): HA 4.170 4.170 4.025 0.145 RESID 46 (A): C 181.400 181.400 179.760 1.640 RESID 46 (A): CA 55.000 55.000 54.937 0.063 RESID 46 (A): CB 19.200 19.200 18.142 1.058 RESID 46 (A): H 7.770 7.770 7.919 -0.149 RESID 47 (I): N 122.800 122.800 119.400 3.400 RESID 47 (I): HA 3.780 3.780 3.882 -0.102 RESID 47 (I): C 177.000 177.000 177.618 -0.618 RESID 47 (I): CA 66.000 66.000 65.811 0.189 RESID 47 (I): CB 38.000 38.000 37.666 0.334 RESID 47 (I): H 8.970 8.970 7.969 1.001 RESID 48 (D): N 123.700 123.700 120.873 2.827 RESID 48 (D): HA 4.370 4.370 4.361 0.009 RESID 48 (D): C 180.200 180.200 178.568 1.632 RESID 48 (D): CA 57.700 57.700 57.744 -0.044 RESID 48 (D): CB 40.300 40.300 40.732 -0.432 RESID 48 (D): H 8.960 8.960 8.122 0.838 RESID 49 (K): N 117.500 117.500 118.831 -1.331 RESID 49 (K): HA 4.020 4.020 4.021 -0.001 RESID 49 (K): C 178.800 178.800 179.116 -0.316 RESID 49 (K): CA 58.600 58.600 58.452 0.148 RESID 49 (K): CB 32.600 32.600 32.098 0.502 RESID 49 (K): H 7.600 7.600 7.413 0.187 RESID 50 (A): N 120.900 120.900 121.989 -1.089 RESID 50 (A): HA 4.030 4.030 4.058 -0.028 RESID 50 (A): C 179.400 179.400 179.113 0.287 RESID 50 (A): CA 54.600 54.600 54.465 0.135 RESID 50 (A): CB 19.100 19.100 18.508 0.592 RESID 50 (A): H 8.150 8.150 7.726 0.424 RESID 51 (F): N 111.500 111.500 114.908 -3.408 RESID 51 (F): HA 4.540 4.540 4.486 0.054 RESID 51 (F): C 176.200 176.200 176.120 0.080 RESID 51 (F): CA 58.400 58.400 58.195 0.205 RESID 51 (F): CB 40.500 40.500 39.492 1.008 RESID 51 (F): H 8.630 8.630 7.931 0.699 RESID 52 (G): N 111.900 111.900 107.836 4.064 RESID 52 (G): C 174.900 174.900 174.243 0.657 RESID 52 (G): CA 47.500 47.500 45.745 1.755 RESID 52 (G): H 8.160 8.160 7.784 0.376 RESID 53 (I): N 110.700 110.700 113.397 -2.697 RESID 53 (I): HA 4.670 4.670 4.562 0.108 RESID 53 (I): C 173.500 173.500 173.741 -0.241 RESID 53 (I): CA 58.600 58.600 58.478 0.122 RESID 53 (I): CB 42.900 42.900 40.847 2.053 RESID 53 (I): H 7.460 7.460 7.643 -0.183 RESID 54 (K): N 119.700 119.700 121.368 -1.668 RESID 54 (K): HA 4.610 4.610 4.591 0.019 RESID 54 (K): C 175.900 175.900 175.607 0.293 RESID 54 (K): CA 53.300 53.300 55.145 -1.845 RESID 54 (K): CB 33.000 33.000 34.344 -1.344 RESID 54 (K): H 7.970 7.970 8.083 -0.113 RESID 55 (L): N 130.500 130.500 127.294 3.206 RESID 55 (L): HA 3.850 3.850 4.478 -0.628 RESID 55 (L): C 177.200 177.200 176.290 0.910 RESID 55 (L): CA 53.300 53.300 52.294 1.006 RESID 55 (L): CB 42.000 42.000 41.368 0.632 RESID 55 (L): H 10.560 10.560 8.598 1.962 RESID 56 (P): HA 4.600 4.600 4.264 0.336 RESID 56 (P): C 174.600 174.600 175.952 -1.352 RESID 56 (P): CA 61.500 61.500 62.266 -0.766 RESID 56 (P): CB 27.400 27.400 29.664 -2.264 RESID 57 (L): N 121.500 121.500 122.177 -0.677 RESID 57 (L): HA 3.410 3.410 3.426 -0.016 RESID 57 (L): C 179.100 179.100 177.810 1.290 RESID 57 (L): CA 58.200 58.200 57.709 0.491 RESID 57 (L): CB 42.100 42.100 41.786 0.314 RESID 57 (L): H 7.470 7.470 7.529 -0.059 RESID 58 (E): N 119.100 119.100 117.637 1.463 RESID 58 (E): HA 3.980 3.980 3.871 0.109 RESID 58 (E): C 178.500 178.500 178.504 -0.004 RESID 58 (E): CA 59.900 59.900 59.284 0.616 RESID 58 (E): CB 28.700 28.700 28.494 0.206 RESID 58 (E): H 8.840 8.840 8.569 0.271 RESID 59 (K): N 121.900 121.900 120.990 0.910 RESID 59 (K): HA 4.100 4.100 4.122 -0.022 RESID 59 (K): C 178.700 178.700 178.498 0.202 RESID 59 (K): CA 58.900 58.900 58.551 0.349 RESID 59 (K): CB 32.200 32.200 31.770 0.430 RESID 59 (K): H 7.420 7.420 7.170 0.250 RESID 60 (W): N 119.900 119.900 118.527 1.373 RESID 60 (W): HA 4.200 4.200 3.514 0.686 RESID 60 (W): C 178.300 178.300 178.880 -0.580 RESID 60 (W): CA 57.700 57.700 58.843 -1.143 RESID 60 (W): CB 28.600 28.600 28.035 0.565 RESID 60 (W): H 8.120 8.120 8.154 -0.034 RESID 61 (T): N 113.100 113.100 114.803 -1.703 RESID 61 (T): HA 3.870 3.870 4.239 -0.369 RESID 61 (T): C 176.300 176.300 176.785 -0.485 RESID 61 (T): CA 67.100 67.100 67.106 -0.006 RESID 61 (T): CB 68.900 68.900 68.559 0.341 RESID 61 (T): H 8.430 8.430 8.036 0.394 RESID 62 (Q): N 122.300 122.300 121.690 0.610 RESID 62 (Q): HA 4.040 4.040 4.040 0.000 RESID 62 (Q): C 177.900 177.900 177.939 -0.039 RESID 62 (Q): CA 59.000 59.000 59.369 -0.369 RESID 62 (Q): CB 28.100 28.100 28.564 -0.465 RESID 62 (Q): H 7.820 7.820 7.648 0.172 RESID 63 (E): N 119.000 119.000 119.468 -0.468 RESID 63 (E): HA 4.070 4.070 4.093 -0.023 RESID 63 (E): C 180.000 180.000 179.254 0.746 RESID 63 (E): CA 60.200 60.200 59.239 0.961 RESID 63 (E): CB 30.400 30.400 29.339 1.061 RESID 63 (E): H 8.420 8.420 8.191 0.229 RESID 64 (V): N 119.600 119.600 120.381 -0.781 RESID 64 (V): HA 4.120 4.120 4.217 -0.097 RESID 64 (V): C 180.600 180.600 179.081 1.519 RESID 64 (V): CA 65.400 65.400 66.364 -0.964 RESID 64 (V): CB 31.900 31.900 31.854 0.046 RESID 64 (V): H 8.160 8.160 7.908 0.252 RESID 65 (N): N 121.600 121.600 118.804 2.796 RESID 65 (N): HA 4.510 4.510 4.524 -0.014 RESID 65 (N): C 177.300 177.300 176.741 0.559 RESID 65 (N): CA 56.300 56.300 55.873 0.427 RESID 65 (N): CB 38.100 38.100 38.200 -0.100 RESID 65 (N): H 8.510 8.510 8.199 0.311 RESID 66 (D): N 117.800 117.800 117.730 0.070 RESID 66 (D): HA 4.740 4.740 4.764 -0.024 RESID 66 (D): C 177.000 177.000 176.814 0.186 RESID 66 (D): CA 54.800 54.800 53.650 1.150 RESID 66 (D): CB 41.300 41.300 41.110 0.190 RESID 66 (D): H 8.460 8.460 8.001 0.459 RESID 67 (G): N 108.600 108.600 107.288 1.312 RESID 67 (G): C 174.800 174.800 175.373 -0.573 RESID 67 (G): CA 46.000 46.000 45.971 0.029 RESID 67 (G): H 8.100 8.100 7.728 0.372 RESID 68 (K): N 118.800 118.800 118.984 -0.184 RESID 68 (K): HA 4.310 4.310 4.356 -0.046 RESID 68 (K): C 175.100 175.100 176.225 -1.125 RESID 68 (K): CA 56.400 56.400 56.875 -0.475 RESID 68 (K): CB 33.500 33.500 33.799 -0.299 RESID 68 (K): H 8.410 8.410 8.315 0.095 RESID 69 (A): N 120.400 120.400 121.782 -1.382 RESID 69 (A): HA 4.610 4.610 4.746 -0.136 RESID 69 (A): C 175.900 175.900 175.456 0.444 RESID 69 (A): CA 50.500 50.500 50.987 -0.487 RESID 69 (A): CB 24.000 24.000 21.641 2.359 RESID 69 (A): H 7.510 7.510 7.643 -0.133 RESID 70 (T): N 109.800 109.800 116.625 -6.825 RESID 70 (T): HA 4.750 4.750 4.507 0.243 RESID 70 (T): C 175.600 175.600 176.200 -0.600 RESID 70 (T): CA 59.600 59.600 61.544 -1.944 RESID 70 (T): CB 70.700 70.700 70.080 0.620 RESID 70 (T): H 7.960 7.960 8.265 -0.305 RESID 71 (T): N 111.400 111.400 115.864 -4.464 RESID 71 (T): HA 4.110 4.110 4.270 -0.160 RESID 71 (T): C 177.500 177.500 176.785 0.715 RESID 71 (T): CA 65.100 65.100 66.291 -1.192 RESID 71 (T): CB 68.900 68.900 68.582 0.318 RESID 71 (T): H 9.000 9.000 8.641 0.359 RESID 72 (E): N 122.100 122.100 120.876 1.224 RESID 72 (E): HA 3.860 3.860 4.174 -0.314 RESID 72 (E): C 177.500 177.500 179.282 -1.782 RESID 72 (E): CA 59.900 59.900 59.791 0.109 RESID 72 (E): CB 29.000 29.000 28.529 0.471 RESID 72 (E): H 8.820 8.820 9.029 -0.209 RESID 73 (Q): N 116.800 116.800 116.657 0.143 RESID 73 (Q): HA 3.630 3.630 3.831 -0.201 RESID 73 (Q): C 174.000 174.000 177.823 -3.823 RESID 73 (Q): CA 58.000 58.000 58.129 -0.129 RESID 73 (Q): CB 28.600 28.600 28.421 0.179 RESID 73 (Q): H 7.300 7.300 7.863 -0.563 RESID 74 (Y): N 112.700 112.700 114.720 -2.020 RESID 74 (Y): HA 4.080 4.080 4.064 0.016 RESID 74 (Y): C 173.900 173.900 175.884 -1.984 RESID 74 (Y): CA 56.800 56.800 58.271 -1.471 RESID 74 (Y): CB 40.300 40.300 39.695 0.605 RESID 74 (Y): H 6.310 6.310 7.337 -1.027 RESID 75 (F): N 107.900 107.900 116.263 -8.363 RESID 75 (F): HA 4.660 4.660 4.523 0.137 RESID 75 (F): C 177.900 177.900 174.101 3.799 RESID 75 (F): CA 57.400 57.400 58.192 -0.792 RESID 75 (F): CB 39.700 39.700 39.227 0.473 RESID 75 (F): H 7.760 7.760 7.909 -0.149 RESID 76 (V): N 120.700 120.700 120.080 0.620 RESID 76 (V): HA 4.770 4.770 4.563 0.207 RESID 76 (V): C 180.000 180.000 176.600 3.400 RESID 76 (V): CA 62.900 62.900 61.011 1.889 RESID 76 (V): CB 31.200 31.200 33.162 -1.962 RESID 76 (V): H 7.010 7.010 7.903 -0.893 RESID 77 (L): N 131.600 131.600 128.326 3.274 RESID 77 (L): HA 4.030 4.030 4.103 -0.073 RESID 77 (L): C 179.000 179.000 179.220 -0.220 RESID 77 (L): CA 59.100 59.100 58.882 0.218 RESID 77 (L): CB 41.000 41.000 40.947 0.053 RESID 77 (L): H 8.880 8.880 8.911 -0.031 RESID 78 (K): N 116.600 116.600 117.819 -1.219 RESID 78 (K): HA 4.210 4.210 3.873 0.337 RESID 78 (K): C 178.000 178.000 178.333 -0.333 RESID 78 (K): CA 59.100 59.100 59.528 -0.428 RESID 78 (K): CB 31.100 31.100 31.807 -0.707 RESID 78 (K): H 9.540 9.540 8.443 1.097 RESID 79 (N): N 121.400 121.400 119.480 1.920 RESID 79 (N): HA 4.650 4.650 4.470 0.180 RESID 79 (N): C 176.200 176.200 177.559 -1.359 RESID 79 (N): CA 54.600 54.600 55.253 -0.653 RESID 79 (N): CB 37.200 37.200 38.014 -0.814 RESID 79 (N): H 7.350 7.350 7.687 -0.337 RESID 80 (L): N 124.300 124.300 122.680 1.620 RESID 80 (L): HA 4.030 4.030 4.042 -0.012 RESID 80 (L): C 178.700 178.700 177.796 0.904 RESID 80 (L): CA 58.800 58.800 57.681 1.119 RESID 80 (L): CB 40.800 40.800 41.591 -0.791 RESID 80 (L): H 8.260 8.260 8.566 -0.306 RESID 81 (A): N 118.100 118.100 121.001 -2.901 RESID 81 (A): HA 3.870 3.870 3.905 -0.035 RESID 81 (A): C 177.600 177.600 179.423 -1.823 RESID 81 (A): CA 55.200 55.200 55.144 0.056 RESID 81 (A): CB 17.300 17.300 17.889 -0.589 RESID 81 (A): H 8.580 8.580 7.979 0.601 RESID 82 (A): N 119.700 119.700 121.198 -1.498 RESID 82 (A): HA 4.210 4.210 3.976 0.234 RESID 82 (A): C 180.700 180.700 179.662 1.038 RESID 82 (A): CA 55.400 55.400 54.940 0.460 RESID 82 (A): CB 17.900 17.900 18.099 -0.199 RESID 82 (A): H 7.230 7.230 7.682 -0.452 RESID 83 (R): N 118.300 118.300 118.736 -0.436 RESID 83 (R): HA 4.340 4.340 4.147 0.193 RESID 83 (R): C 180.500 180.500 179.356 1.144 RESID 83 (R): CA 58.500 58.500 58.561 -0.061 RESID 83 (R): CB 31.900 31.900 29.494 2.406 RESID 83 (R): H 8.520 8.520 7.832 0.688 RESID 84 (I): N 121.300 121.300 119.465 1.835 RESID 84 (I): HA 3.380 3.380 3.666 -0.286 RESID 84 (I): C 177.300 177.300 177.759 -0.459 RESID 84 (I): CA 66.200 66.200 65.247 0.953 RESID 84 (I): CB 37.700 37.700 37.360 0.340 RESID 84 (I): H 8.350 8.350 7.944 0.406 RESID 85 (D): N 120.200 120.200 120.495 -0.295 RESID 85 (D): HA 4.410 4.410 4.280 0.130 RESID 85 (D): C 180.200 180.200 178.576 1.624 RESID 85 (D): CA 58.000 58.000 57.516 0.484 RESID 85 (D): CB 39.500 39.500 40.924 -1.424 RESID 85 (D): H 8.330 8.330 7.981 0.349 RESID 86 (E): N 121.100 121.100 119.655 1.445 RESID 86 (E): HA 4.120 4.120 4.085 0.035 RESID 86 (E): C 179.800 179.800 179.429 0.371 RESID 86 (E): CA 59.300 59.300 59.178 0.121 RESID 86 (E): CB 29.500 29.500 29.734 -0.234 RESID 86 (E): H 8.060 8.060 8.010 0.050 RESID 87 (L): N 122.700 122.700 120.041 2.659 RESID 87 (L): HA 4.200 4.200 4.134 0.066 RESID 87 (L): C 180.500 180.500 179.086 1.414 RESID 87 (L): CA 58.200 58.200 57.644 0.556 RESID 87 (L): CB 42.100 42.100 41.779 0.321 RESID 87 (L): H 8.090 8.090 7.775 0.315 RESID 88 (V): N 122.800 122.800 119.793 3.007 RESID 88 (V): HA 3.540 3.540 3.767 -0.227 RESID 88 (V): C 179.200 179.200 178.284 0.916 RESID 88 (V): CA 66.800 66.800 65.636 1.164 RESID 88 (V): CB 32.300 32.300 30.852 1.448 RESID 88 (V): H 9.030 9.030 8.218 0.812 RESID 89 (A): N 123.000 123.000 122.153 0.847 RESID 89 (A): HA 4.220 4.220 4.093 0.127 RESID 89 (A): C 180.000 180.000 179.383 0.617 RESID 89 (A): CA 54.700 54.700 55.167 -0.467 RESID 89 (A): CB 18.000 18.000 18.215 -0.214 RESID 89 (A): H 8.180 8.180 8.062 0.118 RESID 90 (A): N 120.100 120.100 120.632 -0.532 RESID 90 (A): HA 4.270 4.270 4.097 0.173 RESID 90 (A): C 179.200 179.200 179.485 -0.285 RESID 90 (A): CA 53.900 53.900 55.049 -1.149 RESID 90 (A): CB 18.500 18.500 18.572 -0.072 RESID 90 (A): H 7.850 7.850 7.976 -0.126 RESID 91 (K): N 119.000 119.000 117.079 1.921 RESID 91 (K): HA 4.190 4.190 4.176 0.014 RESID 91 (K): C 178.400 178.400 178.388 0.012 RESID 91 (K): CA 58.500 58.500 58.326 0.174 RESID 91 (K): CB 32.400 32.400 32.221 0.179 RESID 91 (K): H 7.680 7.680 7.946 -0.266 RESID 92 (G): N 107.100 107.100 106.769 0.331 RESID 92 (G): C 174.700 174.700 174.991 -0.291 RESID 92 (G): CA 46.000 46.000 46.127 -0.127 RESID 92 (G): H 8.100 8.100 7.728 0.372 RESID 93 (A): N 123.200 123.200 122.928 0.272 RESID 93 (A): HA 4.300 4.300 4.323 -0.023 RESID 93 (A): C 178.300 178.300 178.346 -0.046 RESID 93 (A): CA 53.100 53.100 53.324 -0.224 RESID 93 (A): CB 19.000 19.000 19.242 -0.242 RESID 93 (A): H 7.900 7.900 7.356 0.544 RESID 94 (L): N 119.800 119.800 121.025 -1.225 RESID 94 (L): HA 4.270 4.270 4.413 -0.143 RESID 94 (L): C 177.900 177.900 175.997 1.903 RESID 94 (L): CA 55.900 55.900 53.888 2.012 RESID 94 (L): CB 42.300 42.300 40.504 1.796 RESID 94 (L): H 7.940 7.940 7.523 0.417 RESID 95 (E): N 119.900 119.900 122.586 -2.686 RESID 95 (E): HA 4.190 4.190 4.452 -0.262 RESID 95 (E): C 176.500 176.500 176.132 0.368 RESID 95 (E): CA 56.900 56.900 55.379 1.521 RESID 95 (E): CB 30.200 30.200 27.992 2.208 RESID 95 (E): H 8.100 8.100 7.945 0.155 RESID 96 (H): N 118.900 118.900 124.547 -5.647 RESID 96 (H): CA 56.300 56.300 57.598 -1.298 RESID 96 (H): CB 30.300 30.300 30.443 -0.143 RESID 96 (H): H 8.190 8.190 8.086 0.104 N HA C CA CB H RESID 3 (S): 1.713 0.275 -0.687 -0.111 0.815 1.229 RESID 4 (T): -4.659 -0.117 0.043 1.337 -1.239 0.010 RESID 5 (F): 0.005 -0.386 ----- 1.747 0.118 0.900 RESID 6 (D): 0.773 -0.063 0.890 0.338 -0.086 0.441 RESID 7 (R): 0.549 -0.032 0.567 1.262 1.354 0.226 RESID 8 (V): 0.669 -0.399 -1.072 1.617 0.799 0.573 RESID 9 (A): 0.314 -0.293 -0.562 0.325 -0.745 0.596 RESID 10 (T): -2.104 -0.126 -1.001 -0.016 0.165 0.093 RESID 11 (I): -0.086 0.275 1.866 -0.186 0.948 -0.017 RESID 12 (I): 3.008 -0.220 -1.080 1.685 0.139 0.504 RESID 13 (A): 0.594 0.432 0.915 0.479 0.418 0.390 RESID 14 (E): -2.570 0.104 0.097 -0.159 0.578 0.146 RESID 15 (T): 1.589 -0.157 0.289 1.575 -0.257 0.667 RESID 16 (C): -2.291 -0.068 -0.320 -0.005 0.351 0.324 RESID 17 (D): -0.677 0.051 -0.102 -0.217 -0.569 -0.270 RESID 18 (I): 3.149 -0.089 0.912 0.070 1.184 -0.121 RESID 19 (P): ----- -0.404 2.126 0.538 -0.232 ----- RESID 20 (R): 2.705 -0.110 0.877 0.202 -0.047 0.395 RESID 21 (E): 0.825 0.043 0.052 0.621 0.035 1.285 RESID 22 (T): -1.061 0.028 -2.157 -0.730 0.619 0.147 RESID 23 (I): -2.982 -0.066 -1.464 1.311 1.072 0.290 RESID 24 (T): -2.801 0.388 -0.202 -0.433 0.912 0.234 RESID 25 (P): ----- 0.166 -1.126 0.267 0.477 ----- RESID 26 (E): -2.426 -0.105 0.604 0.541 0.746 -1.116 RESID 27 (S): -0.064 -0.153 -1.641 2.114 0.596 0.473 RESID 28 (H): 0.613 -0.022 2.160 0.002 1.585 1.625 RESID 29 (A): -1.851 -0.159 -2.974 -0.042 -0.330 0.461 RESID 30 (I): -2.707 -0.248 ----- -1.019 0.355 0.554 RESID 31 (D): 1.214 -0.275 -0.345 0.502 -1.175 0.052 RESID 32 (D): -4.807 0.406 -0.551 0.175 0.283 0.509 RESID 33 (L): -4.460 0.016 0.155 -0.409 -1.549 -0.775 RESID 34 (G): -0.158 ----- -0.144 1.401 ----- -0.402 RESID 35 (I): 0.594 -0.050 0.019 0.650 -0.589 -0.315 RESID 36 (D): -1.414 0.208 0.045 -1.440 -0.418 0.410 RESID 37 (S): -3.192 -0.229 0.844 0.323 -0.340 -0.369 RESID 38 (L): 3.961 -0.095 2.242 -0.304 -0.217 0.040 RESID 39 (D): 0.951 -0.243 0.069 -0.656 0.588 0.218 RESID 40 (F): -2.292 -0.171 0.338 0.709 -0.896 0.300 RESID 41 (L): -0.299 0.047 0.600 0.273 -0.148 -0.235 RESID 42 (D): -0.696 0.172 0.971 0.206 -0.191 -0.465 RESID 43 (I): 1.544 -0.188 -0.661 0.601 0.442 0.490 RESID 44 (A): 0.501 -0.138 -1.082 0.773 0.359 0.962 RESID 45 (F): -2.752 0.479 1.576 -0.826 -0.436 -0.092 RESID 46 (A): -0.448 0.145 1.640 0.063 1.058 -0.149 RESID 47 (I): 3.400 -0.102 -0.618 0.189 0.334 1.001 RESID 48 (D): 2.827 0.009 1.632 -0.044 -0.432 0.838 RESID 49 (K): -1.331 -0.001 -0.316 0.148 0.502 0.187 RESID 50 (A): -1.089 -0.028 0.287 0.135 0.592 0.424 RESID 51 (F): -3.408 0.054 0.080 0.205 1.008 0.699 RESID 52 (G): 4.064 ----- 0.657 1.755 ----- 0.376 RESID 53 (I): -2.697 0.108 -0.241 0.122 2.053 -0.183 RESID 54 (K): -1.668 0.019 0.293 -1.845 -1.344 -0.113 RESID 55 (L): 3.206 -0.628 0.910 1.006 0.632 1.962 RESID 56 (P): ----- 0.336 -1.352 -0.766 -2.264 ----- RESID 57 (L): -0.677 -0.016 1.290 0.491 0.314 -0.059 RESID 58 (E): 1.463 0.109 -0.004 0.616 0.206 0.271 RESID 59 (K): 0.910 -0.022 0.202 0.349 0.430 0.250 RESID 60 (W): 1.373 0.686 -0.580 -1.143 0.565 -0.034 RESID 61 (T): -1.703 -0.369 -0.485 -0.006 0.341 0.394 RESID 62 (Q): 0.610 0.000 -0.039 -0.369 -0.465 0.172 RESID 63 (E): -0.468 -0.023 0.746 0.961 1.061 0.229 RESID 64 (V): -0.781 -0.097 1.519 -0.964 0.046 0.252 RESID 65 (N): 2.796 -0.014 0.559 0.427 -0.100 0.311 RESID 66 (D): 0.070 -0.024 0.186 1.150 0.190 0.459 RESID 67 (G): 1.312 ----- -0.573 0.029 ----- 0.372 RESID 68 (K): -0.184 -0.046 -1.125 -0.475 -0.299 0.095 RESID 69 (A): -1.382 -0.136 0.444 -0.487 2.359 -0.133 RESID 70 (T): -6.825 0.243 -0.600 -1.944 0.620 -0.305 RESID 71 (T): -4.464 -0.160 0.715 -1.192 0.318 0.359 RESID 72 (E): 1.224 -0.314 -1.782 0.109 0.471 -0.209 RESID 73 (Q): 0.143 -0.201 -3.823 -0.129 0.179 -0.563 RESID 74 (Y): -2.020 0.016 -1.984 -1.471 0.605 -1.027 RESID 75 (F): -8.363 0.137 3.799 -0.792 0.473 -0.149 RESID 76 (V): 0.620 0.207 3.400 1.889 -1.962 -0.893 RESID 77 (L): 3.274 -0.073 -0.220 0.218 0.053 -0.031 RESID 78 (K): -1.219 0.337 -0.333 -0.428 -0.707 1.097 RESID 79 (N): 1.920 0.180 -1.359 -0.653 -0.814 -0.337 RESID 80 (L): 1.620 -0.012 0.904 1.119 -0.791 -0.306 RESID 81 (A): -2.901 -0.035 -1.823 0.056 -0.589 0.601 RESID 82 (A): -1.498 0.234 1.038 0.460 -0.199 -0.452 RESID 83 (R): -0.436 0.193 1.144 -0.061 2.406 0.688 RESID 84 (I): 1.835 -0.286 -0.459 0.953 0.340 0.406 RESID 85 (D): -0.295 0.130 1.624 0.484 -1.424 0.349 RESID 86 (E): 1.445 0.035 0.371 0.121 -0.234 0.050 RESID 87 (L): 2.659 0.066 1.414 0.556 0.321 0.315 RESID 88 (V): 3.007 -0.227 0.916 1.164 1.448 0.812 RESID 89 (A): 0.847 0.127 0.617 -0.467 -0.214 0.118 RESID 90 (A): -0.532 0.173 -0.285 -1.149 -0.072 -0.126 RESID 91 (K): 1.921 0.014 0.012 0.174 0.179 -0.266 RESID 92 (G): 0.331 ----- -0.291 -0.127 ----- 0.372 RESID 93 (A): 0.272 -0.023 -0.046 -0.224 -0.242 0.544 RESID 94 (L): -1.225 -0.143 1.903 2.012 1.796 0.417 RESID 95 (E): -2.686 -0.262 0.368 1.521 2.208 0.155 RESID 96 (H): -5.647 ----- ----- -1.298 -0.143 0.104 DATA CS_STAT_INFO N RMS: 2.409 ppm Count: 91 Average Difference: 0.350 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 98 Average Difference: -0.015 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 92 Average Difference: -0.132 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 95 Average Difference: -0.180 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 91 Average Difference: -0.212 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 91 Average Difference: -0.217 +/- 0.514 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.699 -0.119 RESID 2 (T): C 174.500 174.500 174.208 0.292 RESID 2 (T): CA 61.700 61.700 61.216 0.484 RESID 2 (T): CB 70.400 70.400 69.000 1.400 RESID 3 (S): N 120.600 120.600 118.611 1.989 RESID 3 (S): HA 4.770 4.770 4.568 0.202 RESID 3 (S): C 175.100 175.100 175.826 -0.726 RESID 3 (S): CA 58.300 58.300 58.345 -0.045 RESID 3 (S): CB 65.000 65.000 64.720 0.280 RESID 3 (S): H 9.110 9.110 8.003 1.107 RESID 4 (T): N 120.500 120.500 117.835 2.665 RESID 4 (T): HA 4.230 4.230 4.316 -0.086 RESID 4 (T): C 176.200 176.200 176.606 -0.406 RESID 4 (T): CA 67.700 67.700 66.839 0.861 RESID 4 (T): CB 67.500 67.500 68.780 -1.280 RESID 4 (T): H 8.900 8.900 8.964 -0.064 RESID 5 (F): N 121.100 121.100 120.621 0.479 RESID 5 (F): HA 3.800 3.800 4.192 -0.392 RESID 5 (F): CA 62.700 62.700 61.093 1.607 RESID 5 (F): CB 38.700 38.700 38.822 -0.122 RESID 5 (F): H 9.110 9.110 8.466 0.644 RESID 6 (D): N 119.800 119.800 119.003 0.797 RESID 6 (D): HA 3.840 3.840 4.021 -0.181 RESID 6 (D): C 179.200 179.200 178.561 0.639 RESID 6 (D): CA 57.900 57.900 57.509 0.391 RESID 6 (D): CB 40.900 40.900 40.581 0.319 RESID 6 (D): H 8.110 8.110 8.124 -0.014 RESID 7 (R): N 119.100 119.100 118.948 0.152 RESID 7 (R): HA 4.070 4.070 3.989 0.081 RESID 7 (R): C 179.400 179.400 178.607 0.793 RESID 7 (R): CA 59.300 59.300 58.391 0.909 RESID 7 (R): CB 31.100 31.100 29.726 1.374 RESID 7 (R): H 8.020 8.020 7.983 0.037 RESID 8 (V): N 120.600 120.600 120.071 0.529 RESID 8 (V): HA 3.510 3.510 3.846 -0.336 RESID 8 (V): C 176.800 176.800 177.987 -1.187 RESID 8 (V): CA 67.000 67.000 65.870 1.130 RESID 8 (V): CB 31.600 31.600 30.871 0.729 RESID 8 (V): H 8.540 8.540 8.183 0.357 RESID 9 (A): N 122.800 122.800 122.277 0.523 RESID 9 (A): HA 3.670 3.670 3.833 -0.163 RESID 9 (A): C 179.000 179.000 179.539 -0.539 RESID 9 (A): CA 55.800 55.800 55.412 0.388 RESID 9 (A): CB 17.200 17.200 17.910 -0.710 RESID 9 (A): H 8.930 8.930 8.286 0.644 RESID 10 (T): N 114.200 114.200 115.823 -1.623 RESID 10 (T): HA 3.800 3.800 3.980 -0.180 RESID 10 (T): C 175.500 175.500 176.537 -1.037 RESID 10 (T): CA 67.400 67.400 67.279 0.121 RESID 10 (T): CB 68.900 68.900 68.582 0.318 RESID 10 (T): H 7.790 7.790 7.489 0.301 RESID 11 (I): N 122.000 122.000 122.378 -0.378 RESID 11 (I): HA 3.880 3.880 3.636 0.244 RESID 11 (I): C 179.700 179.700 178.630 1.070 RESID 11 (I): CA 65.500 65.500 65.573 -0.073 RESID 11 (I): CB 38.600 38.600 37.757 0.843 RESID 11 (I): H 7.760 7.760 7.922 -0.162 RESID 12 (I): N 123.000 123.000 119.711 3.289 RESID 12 (I): HA 3.410 3.410 3.653 -0.243 RESID 12 (I): C 176.800 176.800 177.743 -0.943 RESID 12 (I): CA 67.000 67.000 65.172 1.828 RESID 12 (I): CB 37.900 37.900 37.469 0.430 RESID 12 (I): H 8.760 8.760 8.195 0.565 RESID 13 (A): N 122.500 122.500 122.914 -0.414 RESID 13 (A): HA 4.270 4.270 4.076 0.194 RESID 13 (A): C 180.700 180.700 180.105 0.595 RESID 13 (A): CA 55.900 55.900 55.156 0.744 RESID 13 (A): CB 18.600 18.600 18.185 0.415 RESID 13 (A): H 8.430 8.430 7.994 0.436 RESID 14 (E): N 114.400 114.400 116.725 -2.325 RESID 14 (E): HA 4.190 4.190 4.057 0.133 RESID 14 (E): C 179.100 179.100 178.621 0.479 RESID 14 (E): CA 58.400 58.400 58.522 -0.122 RESID 14 (E): CB 30.000 30.000 29.696 0.304 RESID 14 (E): H 8.290 8.290 8.066 0.224 RESID 15 (T): N 115.300 115.300 114.607 0.693 RESID 15 (T): HA 4.080 4.080 4.218 -0.138 RESID 15 (T): C 176.200 176.200 175.985 0.215 RESID 15 (T): CA 66.500 66.500 65.043 1.457 RESID 15 (T): CB 69.400 69.400 69.652 -0.252 RESID 15 (T): H 8.400 8.400 8.004 0.396 RESID 16 (C): N 116.000 116.000 118.833 -2.833 RESID 16 (C): HA 4.570 4.570 4.655 -0.085 RESID 16 (C): C 173.700 173.700 174.130 -0.430 RESID 16 (C): CA 59.200 59.200 57.834 1.365 RESID 16 (C): CB 29.600 29.600 27.865 1.735 RESID 16 (C): H 8.150 8.150 8.124 0.026 RESID 17 (D): N 119.800 119.800 120.266 -0.466 RESID 17 (D): HA 4.410 4.410 4.344 0.066 RESID 17 (D): C 174.700 174.700 174.623 0.077 RESID 17 (D): CA 55.200 55.200 55.333 -0.133 RESID 17 (D): CB 38.900 38.900 39.412 -0.512 RESID 17 (D): H 7.730 7.730 8.002 -0.272 RESID 18 (I): N 119.100 119.100 115.638 3.462 RESID 18 (I): HA 4.590 4.590 4.722 -0.132 RESID 18 (I): C 174.200 174.200 173.537 0.663 RESID 18 (I): CA 57.800 57.800 57.730 0.070 RESID 18 (I): CB 42.000 42.000 41.247 0.753 RESID 18 (I): H 7.420 7.420 7.611 -0.191 RESID 19 (P): HA 4.370 4.370 4.470 -0.100 RESID 19 (P): C 179.400 179.400 177.294 2.106 RESID 19 (P): CA 63.100 63.100 62.742 0.358 RESID 19 (P): CB 32.100 32.100 32.261 -0.161 RESID 20 (R): N 129.000 129.000 126.674 2.326 RESID 20 (R): HA 3.860 3.860 3.886 -0.026 RESID 20 (R): C 178.500 178.500 178.253 0.247 RESID 20 (R): CA 58.800 58.800 59.344 -0.544 RESID 20 (R): CB 29.500 29.500 30.070 -0.570 RESID 20 (R): H 9.150 9.150 8.812 0.338 RESID 21 (E): N 117.300 117.300 114.829 2.471 RESID 21 (E): HA 4.300 4.300 4.160 0.140 RESID 21 (E): C 177.200 177.200 177.111 0.089 RESID 21 (E): CA 58.600 58.600 58.585 0.015 RESID 21 (E): CB 28.500 28.500 28.973 -0.473 RESID 21 (E): H 9.830 9.830 8.482 1.348 RESID 22 (T): N 110.100 110.100 110.037 0.063 RESID 22 (T): HA 4.340 4.340 4.342 -0.002 RESID 22 (T): C 173.000 173.000 174.999 -1.999 RESID 22 (T): CA 62.300 62.300 62.750 -0.450 RESID 22 (T): CB 70.000 70.000 69.135 0.865 RESID 22 (T): H 7.780 7.780 7.654 0.126 RESID 23 (I): N 122.500 122.500 124.817 -2.317 RESID 23 (I): HA 4.000 4.000 4.179 -0.179 RESID 23 (I): C 174.700 174.700 175.959 -1.259 RESID 23 (I): CA 62.600 62.600 60.647 1.953 RESID 23 (I): CB 38.500 38.500 37.431 1.069 RESID 23 (I): H 7.590 7.590 7.345 0.245 RESID 24 (T): N 118.700 118.700 120.080 -1.380 RESID 24 (T): HA 5.290 5.290 4.987 0.303 RESID 24 (T): C 174.300 174.300 175.056 -0.756 RESID 24 (T): CA 59.000 59.000 58.914 0.085 RESID 24 (T): CB 69.800 69.800 69.459 0.341 RESID 24 (T): H 8.620 8.620 8.686 -0.066 RESID 25 (P): HA 3.770 3.770 4.109 -0.339 RESID 25 (P): C 176.200 176.200 177.019 -0.819 RESID 25 (P): CA 64.900 64.900 64.784 0.116 RESID 25 (P): CB 31.800 31.800 31.293 0.507 RESID 26 (E): N 110.800 110.800 115.307 -4.507 RESID 26 (E): HA 4.170 4.170 4.419 -0.249 RESID 26 (E): C 176.900 176.900 175.989 0.911 RESID 26 (E): CA 56.300 56.300 55.226 1.074 RESID 26 (E): CB 29.500 29.500 29.035 0.465 RESID 26 (E): H 7.380 7.380 7.958 -0.578 RESID 27 (S): N 118.100 118.100 116.810 1.290 RESID 27 (S): HA 4.300 4.300 4.460 -0.160 RESID 27 (S): C 172.100 172.100 173.366 -1.266 RESID 27 (S): CA 61.000 61.000 58.722 2.278 RESID 27 (S): CB 64.200 64.200 63.267 0.933 RESID 27 (S): H 8.050 8.050 7.579 0.471 RESID 28 (H): N 128.100 128.100 127.417 0.683 RESID 28 (H): HA 4.740 4.740 4.844 -0.104 RESID 28 (H): C 178.200 178.200 176.128 2.072 RESID 28 (H): CA 56.300 56.300 55.970 0.330 RESID 28 (H): CB 32.600 32.600 31.484 1.116 RESID 28 (H): H 10.680 10.680 8.552 2.128 RESID 29 (A): N 130.100 130.100 131.224 -1.124 RESID 29 (A): HA 3.950 3.950 4.105 -0.155 RESID 29 (A): C 175.700 175.700 179.269 -3.569 RESID 29 (A): CA 55.900 55.900 55.886 0.014 RESID 29 (A): CB 18.800 18.800 19.168 -0.368 RESID 29 (A): H 9.290 9.290 8.962 0.328 RESID 30 (I): N 113.300 113.300 116.318 -3.018 RESID 30 (I): HA 4.210 4.210 4.383 -0.173 RESID 30 (I): CA 62.900 62.900 64.059 -1.159 RESID 30 (I): CB 39.100 39.100 38.622 0.478 RESID 30 (I): H 8.550 8.550 8.429 0.121 RESID 31 (D): N 120.600 120.600 119.224 1.376 RESID 31 (D): HA 4.180 4.180 4.337 -0.157 RESID 31 (D): C 177.200 177.200 177.481 -0.281 RESID 31 (D): CA 57.500 57.500 56.861 0.639 RESID 31 (D): CB 40.000 40.000 40.953 -0.953 RESID 31 (D): H 8.480 8.480 7.961 0.519 RESID 32 (D): N 114.200 114.200 118.650 -4.450 RESID 32 (D): HA 5.060 5.060 4.672 0.388 RESID 32 (D): C 177.500 177.500 178.254 -0.754 RESID 32 (D): CA 56.000 56.000 56.144 -0.144 RESID 32 (D): CB 42.200 42.200 42.464 -0.264 RESID 32 (D): H 8.460 8.460 8.039 0.421 RESID 33 (L): N 113.800 113.800 118.649 -4.849 RESID 33 (L): HA 4.470 4.470 4.312 0.158 RESID 33 (L): C 177.400 177.400 177.807 -0.407 RESID 33 (L): CA 54.900 54.900 55.525 -0.625 RESID 33 (L): CB 41.200 41.200 42.740 -1.540 RESID 33 (L): H 7.220 7.220 7.959 -0.739 RESID 34 (G): N 107.000 107.000 107.587 -0.587 RESID 34 (G): C 174.500 174.500 174.512 -0.012 RESID 34 (G): CA 46.900 46.900 45.166 1.734 RESID 34 (G): H 7.320 7.320 7.690 -0.370 RESID 35 (I): N 121.100 121.100 121.030 0.070 RESID 35 (I): HA 4.070 4.070 4.186 -0.116 RESID 35 (I): C 175.300 175.300 175.396 -0.096 RESID 35 (I): CA 62.000 62.000 60.931 1.069 RESID 35 (I): CB 37.600 37.600 38.210 -0.610 RESID 35 (I): H 7.880 7.880 8.020 -0.140 RESID 36 (D): N 127.300 127.300 128.667 -1.367 RESID 36 (D): HA 4.810 4.810 4.660 0.150 RESID 36 (D): C 177.100 177.100 177.115 -0.015 RESID 36 (D): CA 52.600 52.600 53.918 -1.318 RESID 36 (D): CB 42.600 42.600 43.271 -0.671 RESID 36 (D): H 8.790 8.790 8.383 0.407 RESID 37 (S): N 114.200 114.200 116.632 -2.432 RESID 37 (S): HA 4.070 4.070 4.330 -0.260 RESID 37 (S): C 176.900 176.900 176.226 0.674 RESID 37 (S): CA 62.100 62.100 62.060 0.040 RESID 37 (S): CB 62.800 62.800 63.204 -0.404 RESID 37 (S): H 8.370 8.370 8.737 -0.367 RESID 38 (L): N 122.800 122.800 117.456 5.344 RESID 38 (L): HA 4.230 4.230 4.288 -0.058 RESID 38 (L): C 180.100 180.100 177.885 2.215 RESID 38 (L): CA 57.800 57.800 57.939 -0.139 RESID 38 (L): CB 41.000 41.000 41.280 -0.280 RESID 38 (L): H 7.970 7.970 7.871 0.099 RESID 39 (D): N 121.500 121.500 120.870 0.630 RESID 39 (D): HA 4.450 4.450 4.459 -0.009 RESID 39 (D): C 179.000 179.000 178.540 0.460 RESID 39 (D): CA 57.000 57.000 57.559 -0.559 RESID 39 (D): CB 41.200 41.200 40.862 0.338 RESID 39 (D): H 8.350 8.350 7.571 0.779 RESID 40 (F): N 118.800 118.800 121.118 -2.318 RESID 40 (F): HA 4.070 4.070 4.315 -0.245 RESID 40 (F): C 177.500 177.500 177.365 0.135 RESID 40 (F): CA 61.800 61.800 60.995 0.805 RESID 40 (F): CB 38.400 38.400 39.465 -1.065 RESID 40 (F): H 8.600 8.600 8.088 0.512 RESID 41 (L): N 118.900 118.900 119.771 -0.871 RESID 41 (L): HA 3.980 3.980 3.821 0.159 RESID 41 (L): C 179.300 179.300 178.656 0.644 RESID 41 (L): CA 58.400 58.400 58.542 -0.142 RESID 41 (L): CB 41.000 41.000 41.158 -0.158 RESID 41 (L): H 7.610 7.610 8.023 -0.413 RESID 42 (D): N 119.600 119.600 119.527 0.073 RESID 42 (D): HA 4.590 4.590 4.436 0.154 RESID 42 (D): C 179.800 179.800 179.045 0.755 RESID 42 (D): CA 57.600 57.600 57.330 0.270 RESID 42 (D): CB 40.300 40.300 40.757 -0.457 RESID 42 (D): H 7.350 7.350 7.734 -0.384 RESID 43 (I): N 122.500 122.500 120.577 1.923 RESID 43 (I): HA 3.520 3.520 3.741 -0.221 RESID 43 (I): C 177.100 177.100 177.833 -0.733 RESID 43 (I): CA 65.200 65.200 64.928 0.272 RESID 43 (I): CB 37.900 37.900 37.602 0.298 RESID 43 (I): H 8.080 8.080 7.862 0.218 RESID 44 (A): N 122.500 122.500 122.565 -0.065 RESID 44 (A): HA 3.860 3.860 3.938 -0.078 RESID 44 (A): C 178.500 178.500 179.463 -0.963 RESID 44 (A): CA 55.700 55.700 54.865 0.835 RESID 44 (A): CB 18.300 18.300 17.939 0.361 RESID 44 (A): H 8.840 8.840 7.723 1.117 RESID 45 (F): N 117.300 117.300 119.763 -2.463 RESID 45 (F): HA 4.500 4.500 4.029 0.471 RESID 45 (F): C 178.300 178.300 176.659 1.641 RESID 45 (F): CA 60.600 60.600 61.476 -0.876 RESID 45 (F): CB 38.700 38.700 39.200 -0.500 RESID 45 (F): H 8.100 8.100 8.208 -0.108 RESID 46 (A): N 121.500 121.500 122.682 -1.182 RESID 46 (A): HA 4.170 4.170 4.085 0.085 RESID 46 (A): C 181.400 181.400 179.721 1.679 RESID 46 (A): CA 55.000 55.000 55.112 -0.112 RESID 46 (A): CB 19.200 19.200 18.212 0.989 RESID 46 (A): H 7.770 7.770 7.792 -0.022 RESID 47 (I): N 122.800 122.800 118.887 3.913 RESID 47 (I): HA 3.780 3.780 3.743 0.037 RESID 47 (I): C 177.000 177.000 177.502 -0.502 RESID 47 (I): CA 66.000 66.000 65.749 0.252 RESID 47 (I): CB 38.000 38.000 37.631 0.369 RESID 47 (I): H 8.970 8.970 8.251 0.719 RESID 48 (D): N 123.700 123.700 120.863 2.837 RESID 48 (D): HA 4.370 4.370 4.184 0.186 RESID 48 (D): C 180.200 180.200 178.436 1.764 RESID 48 (D): CA 57.700 57.700 58.259 -0.559 RESID 48 (D): CB 40.300 40.300 40.739 -0.439 RESID 48 (D): H 8.960 8.960 8.211 0.749 RESID 49 (K): N 117.500 117.500 118.194 -0.694 RESID 49 (K): HA 4.020 4.020 4.077 -0.057 RESID 49 (K): C 178.800 178.800 178.801 -0.001 RESID 49 (K): CA 58.600 58.600 58.195 0.405 RESID 49 (K): CB 32.600 32.600 32.066 0.534 RESID 49 (K): H 7.600 7.600 7.398 0.202 RESID 50 (A): N 120.900 120.900 121.721 -0.821 RESID 50 (A): HA 4.030 4.030 4.085 -0.055 RESID 50 (A): C 179.400 179.400 178.909 0.491 RESID 50 (A): CA 54.600 54.600 54.569 0.030 RESID 50 (A): CB 19.100 19.100 18.613 0.488 RESID 50 (A): H 8.150 8.150 7.549 0.601 RESID 51 (F): N 111.500 111.500 113.988 -2.488 RESID 51 (F): HA 4.540 4.540 4.460 0.080 RESID 51 (F): C 176.200 176.200 175.603 0.597 RESID 51 (F): CA 58.400 58.400 58.537 -0.137 RESID 51 (F): CB 40.500 40.500 39.840 0.660 RESID 51 (F): H 8.630 8.630 8.068 0.562 RESID 52 (G): N 111.900 111.900 107.924 3.976 RESID 52 (G): C 174.900 174.900 174.126 0.774 RESID 52 (G): CA 47.500 47.500 45.734 1.766 RESID 52 (G): H 8.160 8.160 7.715 0.445 RESID 53 (I): N 110.700 110.700 111.533 -0.833 RESID 53 (I): HA 4.670 4.670 5.006 -0.336 RESID 53 (I): C 173.500 173.500 174.757 -1.257 RESID 53 (I): CA 58.600 58.600 58.270 0.330 RESID 53 (I): CB 42.900 42.900 41.467 1.433 RESID 53 (I): H 7.460 7.460 7.815 -0.355 RESID 54 (K): N 119.700 119.700 121.703 -2.003 RESID 54 (K): HA 4.610 4.610 4.640 -0.030 RESID 54 (K): C 175.900 175.900 176.126 -0.226 RESID 54 (K): CA 53.300 53.300 54.894 -1.594 RESID 54 (K): CB 33.000 33.000 33.066 -0.066 RESID 54 (K): H 7.970 7.970 8.474 -0.504 RESID 55 (L): N 130.500 130.500 125.992 4.508 RESID 55 (L): HA 3.850 3.850 4.345 -0.495 RESID 55 (L): C 177.200 177.200 176.233 0.967 RESID 55 (L): CA 53.300 53.300 53.029 0.271 RESID 55 (L): CB 42.000 42.000 41.581 0.419 RESID 55 (L): H 10.560 10.560 8.296 2.264 RESID 56 (P): HA 4.600 4.600 4.346 0.254 RESID 56 (P): C 174.600 174.600 175.870 -1.270 RESID 56 (P): CA 61.500 61.500 61.682 -0.182 RESID 56 (P): CB 27.400 27.400 30.099 -2.699 RESID 57 (L): N 121.500 121.500 122.421 -0.921 RESID 57 (L): HA 3.410 3.410 3.387 0.023 RESID 57 (L): C 179.100 179.100 177.442 1.658 RESID 57 (L): CA 58.200 58.200 57.801 0.399 RESID 57 (L): CB 42.100 42.100 41.760 0.340 RESID 57 (L): H 7.470 7.470 7.424 0.046 RESID 58 (E): N 119.100 119.100 117.862 1.238 RESID 58 (E): HA 3.980 3.980 3.885 0.095 RESID 58 (E): C 178.500 178.500 178.001 0.499 RESID 58 (E): CA 59.900 59.900 59.512 0.388 RESID 58 (E): CB 28.700 28.700 28.437 0.263 RESID 58 (E): H 8.840 8.840 8.501 0.339 RESID 59 (K): N 121.900 121.900 121.027 0.873 RESID 59 (K): HA 4.100 4.100 4.060 0.040 RESID 59 (K): C 178.700 178.700 178.608 0.092 RESID 59 (K): CA 58.900 58.900 58.599 0.301 RESID 59 (K): CB 32.200 32.200 31.630 0.570 RESID 59 (K): H 7.420 7.420 7.878 -0.458 RESID 60 (W): N 119.900 119.900 118.132 1.768 RESID 60 (W): HA 4.200 4.200 4.475 -0.275 RESID 60 (W): C 178.300 178.300 179.417 -1.117 RESID 60 (W): CA 57.700 57.700 57.286 0.414 RESID 60 (W): CB 28.600 28.600 27.683 0.917 RESID 60 (W): H 8.120 8.120 7.761 0.359 RESID 61 (T): N 113.100 113.100 116.130 -3.030 RESID 61 (T): HA 3.870 3.870 4.062 -0.192 RESID 61 (T): C 176.300 176.300 177.166 -0.866 RESID 61 (T): CA 67.100 67.100 67.273 -0.173 RESID 61 (T): CB 68.900 68.900 68.279 0.621 RESID 61 (T): H 8.430 8.430 8.339 0.091 RESID 62 (Q): N 122.300 122.300 120.725 1.575 RESID 62 (Q): HA 4.040 4.040 4.038 0.002 RESID 62 (Q): C 177.900 177.900 178.631 -0.731 RESID 62 (Q): CA 59.000 59.000 59.319 -0.319 RESID 62 (Q): CB 28.100 28.100 28.527 -0.427 RESID 62 (Q): H 7.820 7.820 7.958 -0.138 RESID 63 (E): N 119.000 119.000 120.204 -1.204 RESID 63 (E): HA 4.070 4.070 4.130 -0.060 RESID 63 (E): C 180.000 180.000 179.553 0.447 RESID 63 (E): CA 60.200 60.200 59.493 0.707 RESID 63 (E): CB 30.400 30.400 29.743 0.657 RESID 63 (E): H 8.420 8.420 8.126 0.294 RESID 64 (V): N 119.600 119.600 120.616 -1.016 RESID 64 (V): HA 4.120 4.120 4.148 -0.028 RESID 64 (V): C 180.600 180.600 178.716 1.884 RESID 64 (V): CA 65.400 65.400 66.190 -0.790 RESID 64 (V): CB 31.900 31.900 31.823 0.077 RESID 64 (V): H 8.160 8.160 8.126 0.034 RESID 65 (N): N 121.600 121.600 119.365 2.235 RESID 65 (N): HA 4.510 4.510 4.449 0.061 RESID 65 (N): C 177.300 177.300 176.636 0.664 RESID 65 (N): CA 56.300 56.300 56.230 0.070 RESID 65 (N): CB 38.100 38.100 38.366 -0.266 RESID 65 (N): H 8.510 8.510 8.258 0.252 RESID 66 (D): N 117.800 117.800 117.589 0.211 RESID 66 (D): HA 4.740 4.740 4.749 -0.009 RESID 66 (D): C 177.000 177.000 176.591 0.409 RESID 66 (D): CA 54.800 54.800 53.689 1.111 RESID 66 (D): CB 41.300 41.300 41.259 0.041 RESID 66 (D): H 8.460 8.460 7.982 0.478 RESID 67 (G): N 108.600 108.600 107.492 1.108 RESID 67 (G): C 174.800 174.800 175.433 -0.633 RESID 67 (G): CA 46.000 46.000 46.203 -0.203 RESID 67 (G): H 8.100 8.100 7.594 0.506 RESID 68 (K): N 118.800 118.800 119.038 -0.238 RESID 68 (K): HA 4.310 4.310 4.136 0.174 RESID 68 (K): C 175.100 175.100 176.765 -1.665 RESID 68 (K): CA 56.400 56.400 57.547 -1.147 RESID 68 (K): CB 33.500 33.500 33.154 0.346 RESID 68 (K): H 8.410 8.410 8.240 0.170 RESID 69 (A): N 120.400 120.400 119.890 0.510 RESID 69 (A): HA 4.610 4.610 4.868 -0.258 RESID 69 (A): C 175.900 175.900 175.628 0.272 RESID 69 (A): CA 50.500 50.500 51.386 -0.886 RESID 69 (A): CB 24.000 24.000 21.996 2.004 RESID 69 (A): H 7.510 7.510 7.616 -0.106 RESID 70 (T): N 109.800 109.800 111.564 -1.764 RESID 70 (T): HA 4.750 4.750 4.759 -0.009 RESID 70 (T): C 175.600 175.600 176.125 -0.525 RESID 70 (T): CA 59.600 59.600 59.920 -0.320 RESID 70 (T): CB 70.700 70.700 71.703 -1.003 RESID 70 (T): H 7.960 7.960 8.465 -0.505 RESID 71 (T): N 111.400 111.400 114.850 -3.450 RESID 71 (T): HA 4.110 4.110 4.100 0.010 RESID 71 (T): C 177.500 177.500 176.153 1.347 RESID 71 (T): CA 65.100 65.100 66.129 -1.029 RESID 71 (T): CB 68.900 68.900 68.279 0.621 RESID 71 (T): H 9.000 9.000 8.572 0.428 RESID 72 (E): N 122.100 122.100 121.619 0.481 RESID 72 (E): HA 3.860 3.860 3.940 -0.080 RESID 72 (E): C 177.500 177.500 178.943 -1.443 RESID 72 (E): CA 59.900 59.900 59.444 0.456 RESID 72 (E): CB 29.000 29.000 27.795 1.205 RESID 72 (E): H 8.820 8.820 9.013 -0.193 RESID 73 (Q): N 116.800 116.800 118.805 -2.005 RESID 73 (Q): HA 3.630 3.630 3.850 -0.220 RESID 73 (Q): C 174.000 174.000 176.470 -2.470 RESID 73 (Q): CA 58.000 58.000 58.120 -0.120 RESID 73 (Q): CB 28.600 28.600 28.526 0.073 RESID 73 (Q): H 7.300 7.300 7.645 -0.345 RESID 74 (Y): N 112.700 112.700 113.132 -0.432 RESID 74 (Y): HA 4.080 4.080 4.137 -0.057 RESID 74 (Y): C 173.900 173.900 175.891 -1.991 RESID 74 (Y): CA 56.800 56.800 58.324 -1.524 RESID 74 (Y): CB 40.300 40.300 39.644 0.656 RESID 74 (Y): H 6.310 6.310 7.599 -1.289 RESID 75 (F): N 107.900 107.900 116.597 -8.697 RESID 75 (F): HA 4.660 4.660 4.455 0.205 RESID 75 (F): C 177.900 177.900 173.924 3.976 RESID 75 (F): CA 57.400 57.400 58.426 -1.026 RESID 75 (F): CB 39.700 39.700 39.098 0.602 RESID 75 (F): H 7.760 7.760 8.087 -0.327 RESID 76 (V): N 120.700 120.700 120.139 0.561 RESID 76 (V): HA 4.770 4.770 4.509 0.261 RESID 76 (V): C 180.000 180.000 176.437 3.563 RESID 76 (V): CA 62.900 62.900 61.145 1.755 RESID 76 (V): CB 31.200 31.200 33.487 -2.287 RESID 76 (V): H 7.010 7.010 7.507 -0.497 RESID 77 (L): N 131.600 131.600 128.524 3.076 RESID 77 (L): HA 4.030 4.030 4.090 -0.060 RESID 77 (L): C 179.000 179.000 179.064 -0.064 RESID 77 (L): CA 59.100 59.100 58.892 0.208 RESID 77 (L): CB 41.000 41.000 40.980 0.020 RESID 77 (L): H 8.880 8.880 8.720 0.160 RESID 78 (K): N 116.600 116.600 119.020 -2.420 RESID 78 (K): HA 4.210 4.210 3.929 0.281 RESID 78 (K): C 178.000 178.000 178.593 -0.593 RESID 78 (K): CA 59.100 59.100 59.484 -0.384 RESID 78 (K): CB 31.100 31.100 31.556 -0.456 RESID 78 (K): H 9.540 9.540 8.307 1.233 RESID 79 (N): N 121.400 121.400 119.508 1.892 RESID 79 (N): HA 4.650 4.650 4.432 0.218 RESID 79 (N): C 176.200 176.200 177.593 -1.393 RESID 79 (N): CA 54.600 54.600 55.751 -1.151 RESID 79 (N): CB 37.200 37.200 37.802 -0.602 RESID 79 (N): H 7.350 7.350 7.573 -0.223 RESID 80 (L): N 124.300 124.300 122.173 2.127 RESID 80 (L): HA 4.030 4.030 4.017 0.013 RESID 80 (L): C 178.700 178.700 178.006 0.694 RESID 80 (L): CA 58.800 58.800 58.000 0.800 RESID 80 (L): CB 40.800 40.800 41.615 -0.815 RESID 80 (L): H 8.260 8.260 8.571 -0.311 RESID 81 (A): N 118.100 118.100 120.617 -2.517 RESID 81 (A): HA 3.870 3.870 3.869 0.001 RESID 81 (A): C 177.600 177.600 179.175 -1.575 RESID 81 (A): CA 55.200 55.200 54.965 0.235 RESID 81 (A): CB 17.300 17.300 17.997 -0.697 RESID 81 (A): H 8.580 8.580 7.961 0.619 RESID 82 (A): N 119.700 119.700 121.683 -1.983 RESID 82 (A): HA 4.210 4.210 3.888 0.322 RESID 82 (A): C 180.700 180.700 179.366 1.334 RESID 82 (A): CA 55.400 55.400 54.792 0.608 RESID 82 (A): CB 17.900 17.900 18.341 -0.441 RESID 82 (A): H 7.230 7.230 7.750 -0.520 RESID 83 (R): N 118.300 118.300 118.938 -0.638 RESID 83 (R): HA 4.340 4.340 3.986 0.354 RESID 83 (R): C 180.500 180.500 179.003 1.497 RESID 83 (R): CA 58.500 58.500 58.701 -0.201 RESID 83 (R): CB 31.900 31.900 29.758 2.142 RESID 83 (R): H 8.520 8.520 7.900 0.620 RESID 84 (I): N 121.300 121.300 119.698 1.602 RESID 84 (I): HA 3.380 3.380 3.623 -0.243 RESID 84 (I): C 177.300 177.300 177.704 -0.404 RESID 84 (I): CA 66.200 66.200 65.300 0.899 RESID 84 (I): CB 37.700 37.700 37.341 0.359 RESID 84 (I): H 8.350 8.350 8.136 0.214 RESID 85 (D): N 120.200 120.200 119.995 0.205 RESID 85 (D): HA 4.410 4.410 4.248 0.162 RESID 85 (D): C 180.200 180.200 178.641 1.559 RESID 85 (D): CA 58.000 58.000 57.316 0.684 RESID 85 (D): CB 39.500 39.500 40.889 -1.389 RESID 85 (D): H 8.330 8.330 7.921 0.409 RESID 86 (E): N 121.100 121.100 119.331 1.769 RESID 86 (E): HA 4.120 4.120 4.087 0.033 RESID 86 (E): C 179.800 179.800 179.412 0.388 RESID 86 (E): CA 59.300 59.300 59.134 0.166 RESID 86 (E): CB 29.500 29.500 29.505 -0.005 RESID 86 (E): H 8.060 8.060 8.069 -0.009 RESID 87 (L): N 122.700 122.700 119.746 2.954 RESID 87 (L): HA 4.200 4.200 4.086 0.114 RESID 87 (L): C 180.500 180.500 179.309 1.191 RESID 87 (L): CA 58.200 58.200 57.453 0.748 RESID 87 (L): CB 42.100 42.100 41.618 0.482 RESID 87 (L): H 8.090 8.090 7.728 0.362 RESID 88 (V): N 122.800 122.800 119.882 2.918 RESID 88 (V): HA 3.540 3.540 3.621 -0.081 RESID 88 (V): C 179.200 179.200 178.091 1.109 RESID 88 (V): CA 66.800 66.800 66.466 0.334 RESID 88 (V): CB 32.300 32.300 31.539 0.761 RESID 88 (V): H 9.030 9.030 8.173 0.857 RESID 89 (A): N 123.000 123.000 121.696 1.304 RESID 89 (A): HA 4.220 4.220 4.061 0.159 RESID 89 (A): C 180.000 180.000 179.237 0.763 RESID 89 (A): CA 54.700 54.700 54.998 -0.298 RESID 89 (A): CB 18.000 18.000 18.047 -0.048 RESID 89 (A): H 8.180 8.180 7.801 0.379 RESID 90 (A): N 120.100 120.100 121.195 -1.095 RESID 90 (A): HA 4.270 4.270 3.978 0.292 RESID 90 (A): C 179.200 179.200 178.915 0.285 RESID 90 (A): CA 53.900 53.900 55.250 -1.350 RESID 90 (A): CB 18.500 18.500 18.742 -0.242 RESID 90 (A): H 7.850 7.850 8.051 -0.201 RESID 91 (K): N 119.000 119.000 117.101 1.899 RESID 91 (K): HA 4.190 4.190 4.220 -0.030 RESID 91 (K): C 178.400 178.400 178.704 -0.304 RESID 91 (K): CA 58.500 58.500 58.095 0.405 RESID 91 (K): CB 32.400 32.400 31.989 0.411 RESID 91 (K): H 7.680 7.680 8.031 -0.351 RESID 92 (G): N 107.100 107.100 106.841 0.259 RESID 92 (G): C 174.700 174.700 174.509 0.191 RESID 92 (G): CA 46.000 46.000 45.843 0.157 RESID 92 (G): H 8.100 8.100 7.775 0.325 RESID 93 (A): N 123.200 123.200 122.752 0.448 RESID 93 (A): HA 4.300 4.300 4.470 -0.170 RESID 93 (A): C 178.300 178.300 176.345 1.955 RESID 93 (A): CA 53.100 53.100 53.044 0.056 RESID 93 (A): CB 19.000 19.000 20.038 -1.038 RESID 93 (A): H 7.900 7.900 7.560 0.340 RESID 94 (L): N 119.800 119.800 116.077 3.723 RESID 94 (L): HA 4.270 4.270 4.473 -0.203 RESID 94 (L): C 177.900 177.900 175.322 2.578 RESID 94 (L): CA 55.900 55.900 54.896 1.004 RESID 94 (L): CB 42.300 42.300 43.950 -1.650 RESID 94 (L): H 7.940 7.940 7.864 0.076 RESID 95 (E): N 119.900 119.900 124.918 -5.018 RESID 95 (E): HA 4.190 4.190 4.410 -0.220 RESID 95 (E): C 176.500 176.500 176.282 0.218 RESID 95 (E): CA 56.900 56.900 56.556 0.344 RESID 95 (E): CB 30.200 30.200 31.332 -1.132 RESID 95 (E): H 8.100 8.100 8.725 -0.625 RESID 96 (H): N 118.900 118.900 119.137 -0.237 RESID 96 (H): CA 56.300 56.300 56.544 -0.244 RESID 96 (H): CB 30.300 30.300 30.468 -0.168 RESID 96 (H): H 8.190 8.190 8.512 -0.322 N HA C CA CB H RESID 3 (S): 1.989 0.202 -0.726 -0.045 0.280 1.107 RESID 4 (T): 2.665 -0.086 -0.406 0.861 -1.280 -0.064 RESID 5 (F): 0.479 -0.392 ----- 1.607 -0.122 0.644 RESID 6 (D): 0.797 -0.181 0.639 0.391 0.319 -0.014 RESID 7 (R): 0.152 0.081 0.793 0.909 1.374 0.037 RESID 8 (V): 0.529 -0.336 -1.187 1.130 0.729 0.357 RESID 9 (A): 0.523 -0.163 -0.539 0.388 -0.710 0.644 RESID 10 (T): -1.623 -0.180 -1.037 0.121 0.318 0.301 RESID 11 (I): -0.378 0.244 1.070 -0.073 0.843 -0.162 RESID 12 (I): 3.289 -0.243 -0.943 1.828 0.430 0.565 RESID 13 (A): -0.414 0.194 0.595 0.744 0.415 0.436 RESID 14 (E): -2.325 0.133 0.479 -0.122 0.304 0.224 RESID 15 (T): 0.693 -0.138 0.215 1.457 -0.252 0.396 RESID 16 (C): -2.833 -0.085 -0.430 1.365 1.735 0.026 RESID 17 (D): -0.466 0.066 0.077 -0.133 -0.512 -0.272 RESID 18 (I): 3.462 -0.132 0.663 0.070 0.753 -0.191 RESID 19 (P): ----- -0.100 2.106 0.358 -0.161 ----- RESID 20 (R): 2.326 -0.026 0.247 -0.544 -0.570 0.338 RESID 21 (E): 2.471 0.140 0.089 0.015 -0.473 1.348 RESID 22 (T): 0.063 -0.002 -1.999 -0.450 0.865 0.126 RESID 23 (I): -2.317 -0.179 -1.259 1.953 1.069 0.245 RESID 24 (T): -1.380 0.303 -0.756 0.085 0.341 -0.066 RESID 25 (P): ----- -0.339 -0.819 0.116 0.507 ----- RESID 26 (E): -4.507 -0.249 0.911 1.074 0.465 -0.578 RESID 27 (S): 1.290 -0.160 -1.266 2.278 0.933 0.471 RESID 28 (H): 0.683 -0.104 2.072 0.330 1.116 2.128 RESID 29 (A): -1.124 -0.155 -3.569 0.014 -0.368 0.328 RESID 30 (I): -3.018 -0.173 ----- -1.159 0.478 0.121 RESID 31 (D): 1.376 -0.157 -0.281 0.639 -0.953 0.519 RESID 32 (D): -4.450 0.388 -0.754 -0.144 -0.264 0.421 RESID 33 (L): -4.849 0.158 -0.407 -0.625 -1.540 -0.739 RESID 34 (G): -0.587 ----- -0.012 1.734 ----- -0.370 RESID 35 (I): 0.070 -0.116 -0.096 1.069 -0.610 -0.140 RESID 36 (D): -1.367 0.150 -0.015 -1.318 -0.671 0.407 RESID 37 (S): -2.432 -0.260 0.674 0.040 -0.404 -0.367 RESID 38 (L): 5.344 -0.058 2.215 -0.139 -0.280 0.099 RESID 39 (D): 0.630 -0.009 0.460 -0.559 0.338 0.779 RESID 40 (F): -2.318 -0.245 0.135 0.805 -1.065 0.512 RESID 41 (L): -0.871 0.159 0.644 -0.142 -0.158 -0.413 RESID 42 (D): 0.073 0.154 0.755 0.270 -0.457 -0.384 RESID 43 (I): 1.923 -0.221 -0.733 0.272 0.298 0.218 RESID 44 (A): -0.065 -0.078 -0.963 0.835 0.361 1.117 RESID 45 (F): -2.463 0.471 1.641 -0.876 -0.500 -0.108 RESID 46 (A): -1.182 0.085 1.679 -0.112 0.989 -0.022 RESID 47 (I): 3.913 0.037 -0.502 0.252 0.369 0.719 RESID 48 (D): 2.837 0.186 1.764 -0.559 -0.439 0.749 RESID 49 (K): -0.694 -0.057 -0.001 0.405 0.534 0.202 RESID 50 (A): -0.821 -0.055 0.491 0.030 0.488 0.601 RESID 51 (F): -2.488 0.080 0.597 -0.137 0.660 0.562 RESID 52 (G): 3.976 ----- 0.774 1.766 ----- 0.445 RESID 53 (I): -0.833 -0.336 -1.257 0.330 1.433 -0.355 RESID 54 (K): -2.003 -0.030 -0.226 -1.594 -0.066 -0.504 RESID 55 (L): 4.508 -0.495 0.967 0.271 0.419 2.264 RESID 56 (P): ----- 0.254 -1.270 -0.182 -2.699 ----- RESID 57 (L): -0.921 0.023 1.658 0.399 0.340 0.046 RESID 58 (E): 1.238 0.095 0.499 0.388 0.263 0.339 RESID 59 (K): 0.873 0.040 0.092 0.301 0.570 -0.458 RESID 60 (W): 1.768 -0.275 -1.117 0.414 0.917 0.359 RESID 61 (T): -3.030 -0.192 -0.866 -0.173 0.621 0.091 RESID 62 (Q): 1.575 0.002 -0.731 -0.319 -0.427 -0.138 RESID 63 (E): -1.204 -0.060 0.447 0.707 0.657 0.294 RESID 64 (V): -1.016 -0.028 1.884 -0.790 0.077 0.034 RESID 65 (N): 2.235 0.061 0.664 0.070 -0.266 0.252 RESID 66 (D): 0.211 -0.009 0.409 1.111 0.041 0.478 RESID 67 (G): 1.108 ----- -0.633 -0.203 ----- 0.506 RESID 68 (K): -0.238 0.174 -1.665 -1.147 0.346 0.170 RESID 69 (A): 0.510 -0.258 0.272 -0.886 2.004 -0.106 RESID 70 (T): -1.764 -0.009 -0.525 -0.320 -1.003 -0.505 RESID 71 (T): -3.450 0.010 1.347 -1.029 0.621 0.428 RESID 72 (E): 0.481 -0.080 -1.443 0.456 1.205 -0.193 RESID 73 (Q): -2.005 -0.220 -2.470 -0.120 0.073 -0.345 RESID 74 (Y): -0.432 -0.057 -1.991 -1.524 0.656 -1.289 RESID 75 (F): -8.697 0.205 3.976 -1.026 0.602 -0.327 RESID 76 (V): 0.561 0.261 3.563 1.755 -2.287 -0.497 RESID 77 (L): 3.076 -0.060 -0.064 0.208 0.020 0.160 RESID 78 (K): -2.420 0.281 -0.593 -0.384 -0.456 1.233 RESID 79 (N): 1.892 0.218 -1.393 -1.151 -0.602 -0.223 RESID 80 (L): 2.127 0.013 0.694 0.800 -0.815 -0.311 RESID 81 (A): -2.517 0.001 -1.575 0.235 -0.697 0.619 RESID 82 (A): -1.983 0.322 1.334 0.608 -0.441 -0.520 RESID 83 (R): -0.638 0.354 1.497 -0.201 2.142 0.620 RESID 84 (I): 1.602 -0.243 -0.404 0.899 0.359 0.214 RESID 85 (D): 0.205 0.162 1.559 0.684 -1.389 0.409 RESID 86 (E): 1.769 0.033 0.388 0.166 -0.005 -0.009 RESID 87 (L): 2.954 0.114 1.191 0.748 0.482 0.362 RESID 88 (V): 2.918 -0.081 1.109 0.334 0.761 0.857 RESID 89 (A): 1.304 0.159 0.763 -0.298 -0.048 0.379 RESID 90 (A): -1.095 0.292 0.285 -1.350 -0.242 -0.201 RESID 91 (K): 1.899 -0.030 -0.304 0.405 0.411 -0.351 RESID 92 (G): 0.259 ----- 0.191 0.157 ----- 0.325 RESID 93 (A): 0.448 -0.170 1.955 0.056 -1.038 0.340 RESID 94 (L): 3.723 -0.203 2.578 1.004 -1.650 0.076 RESID 95 (E): -5.018 -0.220 0.218 0.344 -1.132 -0.625 RESID 96 (H): -0.237 ----- ----- -0.244 -0.168 -0.322 DATA CS_STAT_INFO N RMS: 2.345 ppm Count: 91 Average Difference: 0.040 +/- 2.358 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 98 Average Difference: -0.007 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 92 Average Difference: -0.156 +/- 1.247 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 95 Average Difference: -0.194 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 0.850 ppm Count: 91 Average Difference: -0.072 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 91 Average Difference: -0.185 +/- 0.551 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.190 0.390 RESID 2 (T): C 174.500 174.500 174.205 0.295 RESID 2 (T): CA 61.700 61.700 62.599 -0.899 RESID 2 (T): CB 70.400 70.400 69.023 1.377 RESID 3 (S): N 120.600 120.600 117.584 3.016 RESID 3 (S): HA 4.770 4.770 4.525 0.245 RESID 3 (S): C 175.100 175.100 176.248 -1.148 RESID 3 (S): CA 58.300 58.300 58.081 0.219 RESID 3 (S): CB 65.000 65.000 64.971 0.029 RESID 3 (S): H 9.110 9.110 7.943 1.167 RESID 4 (T): N 120.500 120.500 117.207 3.293 RESID 4 (T): HA 4.230 4.230 4.342 -0.112 RESID 4 (T): C 176.200 176.200 176.674 -0.474 RESID 4 (T): CA 67.700 67.700 66.748 0.952 RESID 4 (T): CB 67.500 67.500 68.776 -1.276 RESID 4 (T): H 8.900 8.900 8.921 -0.021 RESID 5 (F): N 121.100 121.100 123.017 -1.917 RESID 5 (F): HA 3.800 3.800 4.188 -0.388 RESID 5 (F): CA 62.700 62.700 60.711 1.989 RESID 5 (F): CB 38.700 38.700 38.802 -0.102 RESID 5 (F): H 9.110 9.110 8.296 0.814 RESID 6 (D): N 119.800 119.800 119.567 0.233 RESID 6 (D): HA 3.840 3.840 3.824 0.016 RESID 6 (D): C 179.200 179.200 178.403 0.797 RESID 6 (D): CA 57.900 57.900 57.634 0.266 RESID 6 (D): CB 40.900 40.900 40.970 -0.070 RESID 6 (D): H 8.110 8.110 8.049 0.061 RESID 7 (R): N 119.100 119.100 118.955 0.145 RESID 7 (R): HA 4.070 4.070 4.147 -0.077 RESID 7 (R): C 179.400 179.400 179.084 0.316 RESID 7 (R): CA 59.300 59.300 58.262 1.038 RESID 7 (R): CB 31.100 31.100 30.105 0.995 RESID 7 (R): H 8.020 8.020 7.679 0.341 RESID 8 (V): N 120.600 120.600 120.260 0.340 RESID 8 (V): HA 3.510 3.510 3.783 -0.273 RESID 8 (V): C 176.800 176.800 177.723 -0.923 RESID 8 (V): CA 67.000 67.000 66.728 0.272 RESID 8 (V): CB 31.600 31.600 31.582 0.018 RESID 8 (V): H 8.540 8.540 8.412 0.128 RESID 9 (A): N 122.800 122.800 121.730 1.070 RESID 9 (A): HA 3.670 3.670 3.939 -0.269 RESID 9 (A): C 179.000 179.000 179.458 -0.458 RESID 9 (A): CA 55.800 55.800 55.471 0.329 RESID 9 (A): CB 17.200 17.200 17.837 -0.637 RESID 9 (A): H 8.930 8.930 8.391 0.539 RESID 10 (T): N 114.200 114.200 116.169 -1.969 RESID 10 (T): HA 3.800 3.800 4.009 -0.209 RESID 10 (T): C 175.500 175.500 176.487 -0.987 RESID 10 (T): CA 67.400 67.400 67.204 0.196 RESID 10 (T): CB 68.900 68.900 68.510 0.390 RESID 10 (T): H 7.790 7.790 7.471 0.319 RESID 11 (I): N 122.000 122.000 122.024 -0.024 RESID 11 (I): HA 3.880 3.880 3.631 0.249 RESID 11 (I): C 179.700 179.700 177.856 1.844 RESID 11 (I): CA 65.500 65.500 65.597 -0.097 RESID 11 (I): CB 38.600 38.600 37.690 0.910 RESID 11 (I): H 7.760 7.760 7.915 -0.155 RESID 12 (I): N 123.000 123.000 119.767 3.233 RESID 12 (I): HA 3.410 3.410 3.694 -0.284 RESID 12 (I): C 176.800 176.800 177.967 -1.167 RESID 12 (I): CA 67.000 67.000 65.379 1.621 RESID 12 (I): CB 37.900 37.900 37.477 0.423 RESID 12 (I): H 8.760 8.760 8.110 0.650 RESID 13 (A): N 122.500 122.500 122.644 -0.144 RESID 13 (A): HA 4.270 4.270 4.028 0.242 RESID 13 (A): C 180.700 180.700 180.095 0.605 RESID 13 (A): CA 55.900 55.900 55.493 0.407 RESID 13 (A): CB 18.600 18.600 18.127 0.473 RESID 13 (A): H 8.430 8.430 7.978 0.452 RESID 14 (E): N 114.400 114.400 117.196 -2.796 RESID 14 (E): HA 4.190 4.190 4.095 0.095 RESID 14 (E): C 179.100 179.100 179.010 0.090 RESID 14 (E): CA 58.400 58.400 58.432 -0.032 RESID 14 (E): CB 30.000 30.000 29.163 0.837 RESID 14 (E): H 8.290 8.290 8.136 0.154 RESID 15 (T): N 115.300 115.300 114.772 0.528 RESID 15 (T): HA 4.080 4.080 4.147 -0.067 RESID 15 (T): C 176.200 176.200 176.246 -0.046 RESID 15 (T): CA 66.500 66.500 65.025 1.475 RESID 15 (T): CB 69.400 69.400 69.557 -0.157 RESID 15 (T): H 8.400 8.400 8.175 0.225 RESID 16 (C): N 116.000 116.000 118.251 -2.251 RESID 16 (C): HA 4.570 4.570 4.608 -0.038 RESID 16 (C): C 173.700 173.700 174.344 -0.644 RESID 16 (C): CA 59.200 59.200 58.320 0.880 RESID 16 (C): CB 29.600 29.600 27.996 1.604 RESID 16 (C): H 8.150 8.150 8.059 0.091 RESID 17 (D): N 119.800 119.800 120.603 -0.803 RESID 17 (D): HA 4.410 4.410 4.358 0.052 RESID 17 (D): C 174.700 174.700 174.666 0.034 RESID 17 (D): CA 55.200 55.200 55.307 -0.107 RESID 17 (D): CB 38.900 38.900 39.469 -0.569 RESID 17 (D): H 7.730 7.730 8.085 -0.355 RESID 18 (I): N 119.100 119.100 118.050 1.050 RESID 18 (I): HA 4.590 4.590 4.671 -0.081 RESID 18 (I): C 174.200 174.200 173.467 0.733 RESID 18 (I): CA 57.800 57.800 57.935 -0.136 RESID 18 (I): CB 42.000 42.000 41.196 0.804 RESID 18 (I): H 7.420 7.420 7.684 -0.264 RESID 19 (P): HA 4.370 4.370 4.557 -0.187 RESID 19 (P): C 179.400 179.400 177.471 1.929 RESID 19 (P): CA 63.100 63.100 62.763 0.337 RESID 19 (P): CB 32.100 32.100 32.811 -0.711 RESID 20 (R): N 129.000 129.000 125.645 3.355 RESID 20 (R): HA 3.860 3.860 3.986 -0.126 RESID 20 (R): C 178.500 178.500 178.052 0.448 RESID 20 (R): CA 58.800 58.800 58.925 -0.125 RESID 20 (R): CB 29.500 29.500 30.114 -0.615 RESID 20 (R): H 9.150 9.150 8.870 0.280 RESID 21 (E): N 117.300 117.300 115.745 1.555 RESID 21 (E): HA 4.300 4.300 4.189 0.111 RESID 21 (E): C 177.200 177.200 177.350 -0.150 RESID 21 (E): CA 58.600 58.600 58.556 0.044 RESID 21 (E): CB 28.500 28.500 28.974 -0.474 RESID 21 (E): H 9.830 9.830 8.442 1.388 RESID 22 (T): N 110.100 110.100 110.386 -0.286 RESID 22 (T): HA 4.340 4.340 4.346 -0.006 RESID 22 (T): C 173.000 173.000 174.854 -1.854 RESID 22 (T): CA 62.300 62.300 62.741 -0.441 RESID 22 (T): CB 70.000 70.000 69.621 0.379 RESID 22 (T): H 7.780 7.780 7.737 0.043 RESID 23 (I): N 122.500 122.500 126.060 -3.560 RESID 23 (I): HA 4.000 4.000 4.243 -0.243 RESID 23 (I): C 174.700 174.700 175.961 -1.261 RESID 23 (I): CA 62.600 62.600 60.447 2.153 RESID 23 (I): CB 38.500 38.500 36.555 1.945 RESID 23 (I): H 7.590 7.590 7.406 0.184 RESID 24 (T): N 118.700 118.700 119.844 -1.144 RESID 24 (T): HA 5.290 5.290 4.831 0.459 RESID 24 (T): C 174.300 174.300 175.066 -0.766 RESID 24 (T): CA 59.000 59.000 59.422 -0.422 RESID 24 (T): CB 69.800 69.800 69.114 0.686 RESID 24 (T): H 8.620 8.620 8.490 0.130 RESID 25 (P): HA 3.770 3.770 3.428 0.342 RESID 25 (P): C 176.200 176.200 177.037 -0.837 RESID 25 (P): CA 64.900 64.900 64.577 0.323 RESID 25 (P): CB 31.800 31.800 31.467 0.333 RESID 26 (E): N 110.800 110.800 115.897 -5.097 RESID 26 (E): HA 4.170 4.170 4.412 -0.241 RESID 26 (E): C 176.900 176.900 175.605 1.295 RESID 26 (E): CA 56.300 56.300 55.038 1.262 RESID 26 (E): CB 29.500 29.500 29.748 -0.248 RESID 26 (E): H 7.380 7.380 8.331 -0.951 RESID 27 (S): N 118.100 118.100 117.280 0.820 RESID 27 (S): HA 4.300 4.300 4.445 -0.145 RESID 27 (S): C 172.100 172.100 173.556 -1.456 RESID 27 (S): CA 61.000 61.000 59.145 1.855 RESID 27 (S): CB 64.200 64.200 63.597 0.603 RESID 27 (S): H 8.050 8.050 7.491 0.559 RESID 28 (H): N 128.100 128.100 127.180 0.920 RESID 28 (H): HA 4.740 4.740 4.794 -0.054 RESID 28 (H): C 178.200 178.200 176.010 2.190 RESID 28 (H): CA 56.300 56.300 56.346 -0.046 RESID 28 (H): CB 32.600 32.600 31.183 1.417 RESID 28 (H): H 10.680 10.680 8.922 1.758 RESID 29 (A): N 130.100 130.100 132.009 -1.909 RESID 29 (A): HA 3.950 3.950 3.989 -0.039 RESID 29 (A): C 175.700 175.700 178.629 -2.929 RESID 29 (A): CA 55.900 55.900 55.896 0.004 RESID 29 (A): CB 18.800 18.800 18.693 0.107 RESID 29 (A): H 9.290 9.290 8.784 0.506 RESID 30 (I): N 113.300 113.300 116.278 -2.978 RESID 30 (I): HA 4.210 4.210 4.266 -0.056 RESID 30 (I): CA 62.900 62.900 63.943 -1.043 RESID 30 (I): CB 39.100 39.100 38.641 0.459 RESID 30 (I): H 8.550 8.550 7.942 0.608 RESID 31 (D): N 120.600 120.600 119.493 1.107 RESID 31 (D): HA 4.180 4.180 4.386 -0.206 RESID 31 (D): C 177.200 177.200 177.441 -0.241 RESID 31 (D): CA 57.500 57.500 57.098 0.402 RESID 31 (D): CB 40.000 40.000 41.083 -1.083 RESID 31 (D): H 8.480 8.480 8.375 0.105 RESID 32 (D): N 114.200 114.200 118.939 -4.739 RESID 32 (D): HA 5.060 5.060 4.686 0.374 RESID 32 (D): C 177.500 177.500 178.243 -0.743 RESID 32 (D): CA 56.000 56.000 55.609 0.390 RESID 32 (D): CB 42.200 42.200 42.222 -0.022 RESID 32 (D): H 8.460 8.460 7.911 0.549 RESID 33 (L): N 113.800 113.800 118.941 -5.141 RESID 33 (L): HA 4.470 4.470 4.232 0.238 RESID 33 (L): C 177.400 177.400 177.660 -0.260 RESID 33 (L): CA 54.900 54.900 55.839 -0.939 RESID 33 (L): CB 41.200 41.200 42.457 -1.257 RESID 33 (L): H 7.220 7.220 8.086 -0.866 RESID 34 (G): N 107.000 107.000 106.601 0.399 RESID 34 (G): C 174.500 174.500 174.890 -0.390 RESID 34 (G): CA 46.900 46.900 45.490 1.410 RESID 34 (G): H 7.320 7.320 8.061 -0.741 RESID 35 (I): N 121.100 121.100 120.785 0.315 RESID 35 (I): HA 4.070 4.070 4.079 -0.009 RESID 35 (I): C 175.300 175.300 175.759 -0.459 RESID 35 (I): CA 62.000 62.000 61.794 0.206 RESID 35 (I): CB 37.600 37.600 38.087 -0.487 RESID 35 (I): H 7.880 7.880 8.134 -0.254 RESID 36 (D): N 127.300 127.300 128.739 -1.439 RESID 36 (D): HA 4.810 4.810 4.628 0.182 RESID 36 (D): C 177.100 177.100 177.221 -0.121 RESID 36 (D): CA 52.600 52.600 54.311 -1.711 RESID 36 (D): CB 42.600 42.600 42.763 -0.163 RESID 36 (D): H 8.790 8.790 8.661 0.129 RESID 37 (S): N 114.200 114.200 117.636 -3.436 RESID 37 (S): HA 4.070 4.070 4.306 -0.236 RESID 37 (S): C 176.900 176.900 176.527 0.373 RESID 37 (S): CA 62.100 62.100 61.493 0.607 RESID 37 (S): CB 62.800 62.800 63.383 -0.583 RESID 37 (S): H 8.370 8.370 8.637 -0.267 RESID 38 (L): N 122.800 122.800 117.368 5.432 RESID 38 (L): HA 4.230 4.230 4.244 -0.014 RESID 38 (L): C 180.100 180.100 177.840 2.260 RESID 38 (L): CA 57.800 57.800 57.818 -0.018 RESID 38 (L): CB 41.000 41.000 41.524 -0.524 RESID 38 (L): H 7.970 7.970 7.893 0.077 RESID 39 (D): N 121.500 121.500 119.407 2.093 RESID 39 (D): HA 4.450 4.450 4.614 -0.164 RESID 39 (D): C 179.000 179.000 177.985 1.015 RESID 39 (D): CA 57.000 57.000 57.180 -0.180 RESID 39 (D): CB 41.200 41.200 41.395 -0.195 RESID 39 (D): H 8.350 8.350 7.909 0.441 RESID 40 (F): N 118.800 118.800 120.419 -1.619 RESID 40 (F): HA 4.070 4.070 4.295 -0.225 RESID 40 (F): C 177.500 177.500 176.983 0.517 RESID 40 (F): CA 61.800 61.800 60.620 1.180 RESID 40 (F): CB 38.400 38.400 39.373 -0.973 RESID 40 (F): H 8.600 8.600 8.166 0.434 RESID 41 (L): N 118.900 118.900 119.810 -0.910 RESID 41 (L): HA 3.980 3.980 3.844 0.136 RESID 41 (L): C 179.300 179.300 178.520 0.780 RESID 41 (L): CA 58.400 58.400 58.382 0.018 RESID 41 (L): CB 41.000 41.000 41.108 -0.108 RESID 41 (L): H 7.610 7.610 7.835 -0.225 RESID 42 (D): N 119.600 119.600 119.869 -0.269 RESID 42 (D): HA 4.590 4.590 4.376 0.214 RESID 42 (D): C 179.800 179.800 178.777 1.023 RESID 42 (D): CA 57.600 57.600 58.117 -0.517 RESID 42 (D): CB 40.300 40.300 40.453 -0.153 RESID 42 (D): H 7.350 7.350 7.523 -0.173 RESID 43 (I): N 122.500 122.500 120.127 2.373 RESID 43 (I): HA 3.520 3.520 3.734 -0.214 RESID 43 (I): C 177.100 177.100 177.904 -0.804 RESID 43 (I): CA 65.200 65.200 64.900 0.300 RESID 43 (I): CB 37.900 37.900 37.837 0.063 RESID 43 (I): H 8.080 8.080 7.585 0.495 RESID 44 (A): N 122.500 122.500 122.217 0.283 RESID 44 (A): HA 3.860 3.860 3.986 -0.126 RESID 44 (A): C 178.500 178.500 179.413 -0.913 RESID 44 (A): CA 55.700 55.700 54.801 0.899 RESID 44 (A): CB 18.300 18.300 17.924 0.376 RESID 44 (A): H 8.840 8.840 7.841 0.999 RESID 45 (F): N 117.300 117.300 120.114 -2.814 RESID 45 (F): HA 4.500 4.500 4.017 0.483 RESID 45 (F): C 178.300 178.300 177.111 1.189 RESID 45 (F): CA 60.600 60.600 61.652 -1.052 RESID 45 (F): CB 38.700 38.700 39.045 -0.345 RESID 45 (F): H 8.100 8.100 8.196 -0.096 RESID 46 (A): N 121.500 121.500 122.163 -0.663 RESID 46 (A): HA 4.170 4.170 3.992 0.178 RESID 46 (A): C 181.400 181.400 179.306 2.094 RESID 46 (A): CA 55.000 55.000 55.047 -0.047 RESID 46 (A): CB 19.200 19.200 18.314 0.886 RESID 46 (A): H 7.770 7.770 7.828 -0.058 RESID 47 (I): N 122.800 122.800 119.276 3.524 RESID 47 (I): HA 3.780 3.780 3.727 0.053 RESID 47 (I): C 177.000 177.000 177.419 -0.419 RESID 47 (I): CA 66.000 66.000 65.622 0.378 RESID 47 (I): CB 38.000 38.000 37.638 0.362 RESID 47 (I): H 8.970 8.970 7.915 1.055 RESID 48 (D): N 123.700 123.700 120.957 2.743 RESID 48 (D): HA 4.370 4.370 4.389 -0.019 RESID 48 (D): C 180.200 180.200 178.608 1.592 RESID 48 (D): CA 57.700 57.700 57.616 0.084 RESID 48 (D): CB 40.300 40.300 40.823 -0.523 RESID 48 (D): H 8.960 8.960 8.328 0.632 RESID 49 (K): N 117.500 117.500 118.657 -1.157 RESID 49 (K): HA 4.020 4.020 3.938 0.082 RESID 49 (K): C 178.800 178.800 178.621 0.179 RESID 49 (K): CA 58.600 58.600 58.579 0.021 RESID 49 (K): CB 32.600 32.600 32.291 0.309 RESID 49 (K): H 7.600 7.600 7.400 0.200 RESID 50 (A): N 120.900 120.900 120.998 -0.098 RESID 50 (A): HA 4.030 4.030 4.068 -0.038 RESID 50 (A): C 179.400 179.400 179.424 -0.024 RESID 50 (A): CA 54.600 54.600 54.432 0.168 RESID 50 (A): CB 19.100 19.100 18.717 0.383 RESID 50 (A): H 8.150 8.150 7.573 0.577 RESID 51 (F): N 111.500 111.500 114.926 -3.426 RESID 51 (F): HA 4.540 4.540 4.531 0.009 RESID 51 (F): C 176.200 176.200 175.771 0.429 RESID 51 (F): CA 58.400 58.400 59.223 -0.823 RESID 51 (F): CB 40.500 40.500 39.546 0.954 RESID 51 (F): H 8.630 8.630 8.065 0.565 RESID 52 (G): N 111.900 111.900 107.354 4.546 RESID 52 (G): C 174.900 174.900 174.308 0.592 RESID 52 (G): CA 47.500 47.500 45.468 2.032 RESID 52 (G): H 8.160 8.160 7.676 0.484 RESID 53 (I): N 110.700 110.700 113.653 -2.953 RESID 53 (I): HA 4.670 4.670 4.510 0.160 RESID 53 (I): C 173.500 173.500 174.889 -1.389 RESID 53 (I): CA 58.600 58.600 58.945 -0.345 RESID 53 (I): CB 42.900 42.900 39.923 2.977 RESID 53 (I): H 7.460 7.460 7.355 0.105 RESID 54 (K): N 119.700 119.700 124.072 -4.372 RESID 54 (K): HA 4.610 4.610 4.338 0.272 RESID 54 (K): C 175.900 175.900 176.032 -0.132 RESID 54 (K): CA 53.300 53.300 54.930 -1.630 RESID 54 (K): CB 33.000 33.000 31.913 1.087 RESID 54 (K): H 7.970 7.970 8.378 -0.408 RESID 55 (L): N 130.500 130.500 125.814 4.686 RESID 55 (L): HA 3.850 3.850 4.261 -0.411 RESID 55 (L): C 177.200 177.200 176.333 0.867 RESID 55 (L): CA 53.300 53.300 52.832 0.468 RESID 55 (L): CB 42.000 42.000 41.845 0.155 RESID 55 (L): H 10.560 10.560 8.217 2.343 RESID 56 (P): HA 4.600 4.600 4.373 0.227 RESID 56 (P): C 174.600 174.600 175.785 -1.185 RESID 56 (P): CA 61.500 61.500 61.504 -0.004 RESID 56 (P): CB 27.400 27.400 30.030 -2.630 RESID 57 (L): N 121.500 121.500 122.009 -0.509 RESID 57 (L): HA 3.410 3.410 3.688 -0.278 RESID 57 (L): C 179.100 179.100 177.513 1.587 RESID 57 (L): CA 58.200 58.200 58.074 0.126 RESID 57 (L): CB 42.100 42.100 41.709 0.391 RESID 57 (L): H 7.470 7.470 7.284 0.186 RESID 58 (E): N 119.100 119.100 117.991 1.109 RESID 58 (E): HA 3.980 3.980 3.989 -0.009 RESID 58 (E): C 178.500 178.500 178.501 -0.001 RESID 58 (E): CA 59.900 59.900 59.326 0.574 RESID 58 (E): CB 28.700 28.700 28.044 0.656 RESID 58 (E): H 8.840 8.840 8.607 0.233 RESID 59 (K): N 121.900 121.900 121.320 0.580 RESID 59 (K): HA 4.100 4.100 4.097 0.003 RESID 59 (K): C 178.700 178.700 178.463 0.237 RESID 59 (K): CA 58.900 58.900 59.056 -0.156 RESID 59 (K): CB 32.200 32.200 32.115 0.085 RESID 59 (K): H 7.420 7.420 7.056 0.364 RESID 60 (W): N 119.900 119.900 118.520 1.380 RESID 60 (W): HA 4.200 4.200 3.956 0.244 RESID 60 (W): C 178.300 178.300 179.192 -0.892 RESID 60 (W): CA 57.700 57.700 59.030 -1.330 RESID 60 (W): CB 28.600 28.600 28.171 0.430 RESID 60 (W): H 8.120 8.120 7.941 0.179 RESID 61 (T): N 113.100 113.100 115.471 -2.371 RESID 61 (T): HA 3.870 3.870 4.287 -0.417 RESID 61 (T): C 176.300 176.300 176.774 -0.474 RESID 61 (T): CA 67.100 67.100 67.658 -0.558 RESID 61 (T): CB 68.900 68.900 68.615 0.285 RESID 61 (T): H 8.430 8.430 8.349 0.081 RESID 62 (Q): N 122.300 122.300 121.080 1.220 RESID 62 (Q): HA 4.040 4.040 4.058 -0.018 RESID 62 (Q): C 177.900 177.900 178.216 -0.316 RESID 62 (Q): CA 59.000 59.000 59.234 -0.234 RESID 62 (Q): CB 28.100 28.100 28.637 -0.537 RESID 62 (Q): H 7.820 7.820 7.723 0.097 RESID 63 (E): N 119.000 119.000 119.444 -0.444 RESID 63 (E): HA 4.070 4.070 4.148 -0.078 RESID 63 (E): C 180.000 180.000 179.240 0.760 RESID 63 (E): CA 60.200 60.200 58.990 1.210 RESID 63 (E): CB 30.400 30.400 29.392 1.008 RESID 63 (E): H 8.420 8.420 8.280 0.140 RESID 64 (V): N 119.600 119.600 120.557 -0.957 RESID 64 (V): HA 4.120 4.120 3.974 0.146 RESID 64 (V): C 180.600 180.600 178.994 1.606 RESID 64 (V): CA 65.400 65.400 66.306 -0.906 RESID 64 (V): CB 31.900 31.900 31.820 0.080 RESID 64 (V): H 8.160 8.160 8.033 0.127 RESID 65 (N): N 121.600 121.600 118.624 2.976 RESID 65 (N): HA 4.510 4.510 4.536 -0.026 RESID 65 (N): C 177.300 177.300 176.524 0.776 RESID 65 (N): CA 56.300 56.300 56.022 0.278 RESID 65 (N): CB 38.100 38.100 38.362 -0.262 RESID 65 (N): H 8.510 8.510 8.220 0.290 RESID 66 (D): N 117.800 117.800 117.810 -0.010 RESID 66 (D): HA 4.740 4.740 4.758 -0.018 RESID 66 (D): C 177.000 177.000 176.861 0.139 RESID 66 (D): CA 54.800 54.800 53.591 1.209 RESID 66 (D): CB 41.300 41.300 41.162 0.138 RESID 66 (D): H 8.460 8.460 7.920 0.540 RESID 67 (G): N 108.600 108.600 107.617 0.983 RESID 67 (G): C 174.800 174.800 175.719 -0.919 RESID 67 (G): CA 46.000 46.000 45.884 0.116 RESID 67 (G): H 8.100 8.100 7.678 0.422 RESID 68 (K): N 118.800 118.800 119.259 -0.459 RESID 68 (K): HA 4.310 4.310 4.250 0.060 RESID 68 (K): C 175.100 175.100 176.523 -1.423 RESID 68 (K): CA 56.400 56.400 57.396 -0.996 RESID 68 (K): CB 33.500 33.500 33.405 0.095 RESID 68 (K): H 8.410 8.410 8.320 0.090 RESID 69 (A): N 120.400 120.400 121.035 -0.635 RESID 69 (A): HA 4.610 4.610 4.756 -0.146 RESID 69 (A): C 175.900 175.900 175.739 0.161 RESID 69 (A): CA 50.500 50.500 51.226 -0.726 RESID 69 (A): CB 24.000 24.000 21.123 2.877 RESID 69 (A): H 7.510 7.510 7.646 -0.136 RESID 70 (T): N 109.800 109.800 110.355 -0.555 RESID 70 (T): HA 4.750 4.750 4.583 0.167 RESID 70 (T): C 175.600 175.600 176.089 -0.489 RESID 70 (T): CA 59.600 59.600 60.816 -1.216 RESID 70 (T): CB 70.700 70.700 71.588 -0.888 RESID 70 (T): H 7.960 7.960 8.205 -0.245 RESID 71 (T): N 111.400 111.400 113.467 -2.067 RESID 71 (T): HA 4.110 4.110 4.242 -0.132 RESID 71 (T): C 177.500 177.500 176.398 1.102 RESID 71 (T): CA 65.100 65.100 66.128 -1.028 RESID 71 (T): CB 68.900 68.900 68.495 0.405 RESID 71 (T): H 9.000 9.000 8.594 0.406 RESID 72 (E): N 122.100 122.100 120.851 1.249 RESID 72 (E): HA 3.860 3.860 4.202 -0.342 RESID 72 (E): C 177.500 177.500 179.315 -1.815 RESID 72 (E): CA 59.900 59.900 59.928 -0.028 RESID 72 (E): CB 29.000 29.000 28.361 0.639 RESID 72 (E): H 8.820 8.820 8.934 -0.114 RESID 73 (Q): N 116.800 116.800 115.842 0.958 RESID 73 (Q): HA 3.630 3.630 3.859 -0.229 RESID 73 (Q): C 174.000 174.000 176.944 -2.944 RESID 73 (Q): CA 58.000 58.000 57.720 0.280 RESID 73 (Q): CB 28.600 28.600 28.728 -0.128 RESID 73 (Q): H 7.300 7.300 8.011 -0.711 RESID 74 (Y): N 112.700 112.700 113.427 -0.727 RESID 74 (Y): HA 4.080 4.080 4.303 -0.224 RESID 74 (Y): C 173.900 173.900 175.264 -1.364 RESID 74 (Y): CA 56.800 56.800 57.443 -0.643 RESID 74 (Y): CB 40.300 40.300 39.925 0.375 RESID 74 (Y): H 6.310 6.310 7.521 -1.211 RESID 75 (F): N 107.900 107.900 117.057 -9.157 RESID 75 (F): HA 4.660 4.660 4.502 0.158 RESID 75 (F): C 177.900 177.900 173.512 4.388 RESID 75 (F): CA 57.400 57.400 57.772 -0.372 RESID 75 (F): CB 39.700 39.700 40.352 -0.652 RESID 75 (F): H 7.760 7.760 7.996 -0.236 RESID 76 (V): N 120.700 120.700 119.962 0.738 RESID 76 (V): HA 4.770 4.770 4.676 0.094 RESID 76 (V): C 180.000 180.000 176.415 3.585 RESID 76 (V): CA 62.900 62.900 60.559 2.341 RESID 76 (V): CB 31.200 31.200 33.713 -2.513 RESID 76 (V): H 7.010 7.010 7.815 -0.805 RESID 77 (L): N 131.600 131.600 127.670 3.930 RESID 77 (L): HA 4.030 4.030 4.109 -0.079 RESID 77 (L): C 179.000 179.000 178.983 0.017 RESID 77 (L): CA 59.100 59.100 58.553 0.547 RESID 77 (L): CB 41.000 41.000 40.888 0.112 RESID 77 (L): H 8.880 8.880 8.719 0.161 RESID 78 (K): N 116.600 116.600 118.750 -2.150 RESID 78 (K): HA 4.210 4.210 3.860 0.350 RESID 78 (K): C 178.000 178.000 178.578 -0.578 RESID 78 (K): CA 59.100 59.100 59.419 -0.319 RESID 78 (K): CB 31.100 31.100 31.488 -0.388 RESID 78 (K): H 9.540 9.540 8.246 1.294 RESID 79 (N): N 121.400 121.400 119.465 1.935 RESID 79 (N): HA 4.650 4.650 4.426 0.224 RESID 79 (N): C 176.200 176.200 177.431 -1.231 RESID 79 (N): CA 54.600 54.600 56.105 -1.506 RESID 79 (N): CB 37.200 37.200 38.078 -0.878 RESID 79 (N): H 7.350 7.350 7.491 -0.141 RESID 80 (L): N 124.300 124.300 121.636 2.664 RESID 80 (L): HA 4.030 4.030 3.938 0.092 RESID 80 (L): C 178.700 178.700 177.841 0.859 RESID 80 (L): CA 58.800 58.800 58.119 0.681 RESID 80 (L): CB 40.800 40.800 41.720 -0.920 RESID 80 (L): H 8.260 8.260 8.457 -0.197 RESID 81 (A): N 118.100 118.100 120.438 -2.338 RESID 81 (A): HA 3.870 3.870 3.898 -0.028 RESID 81 (A): C 177.600 177.600 179.078 -1.478 RESID 81 (A): CA 55.200 55.200 55.015 0.185 RESID 81 (A): CB 17.300 17.300 18.002 -0.702 RESID 81 (A): H 8.580 8.580 7.964 0.616 RESID 82 (A): N 119.700 119.700 121.586 -1.886 RESID 82 (A): HA 4.210 4.210 3.889 0.321 RESID 82 (A): C 180.700 180.700 179.447 1.253 RESID 82 (A): CA 55.400 55.400 54.781 0.619 RESID 82 (A): CB 17.900 17.900 18.344 -0.444 RESID 82 (A): H 7.230 7.230 7.500 -0.270 RESID 83 (R): N 118.300 118.300 118.794 -0.494 RESID 83 (R): HA 4.340 4.340 3.998 0.342 RESID 83 (R): C 180.500 180.500 178.981 1.519 RESID 83 (R): CA 58.500 58.500 58.011 0.489 RESID 83 (R): CB 31.900 31.900 29.409 2.491 RESID 83 (R): H 8.520 8.520 8.004 0.516 RESID 84 (I): N 121.300 121.300 120.163 1.137 RESID 84 (I): HA 3.380 3.380 3.636 -0.256 RESID 84 (I): C 177.300 177.300 177.668 -0.368 RESID 84 (I): CA 66.200 66.200 65.410 0.790 RESID 84 (I): CB 37.700 37.700 37.372 0.328 RESID 84 (I): H 8.350 8.350 8.129 0.221 RESID 85 (D): N 120.200 120.200 120.012 0.188 RESID 85 (D): HA 4.410 4.410 4.259 0.151 RESID 85 (D): C 180.200 180.200 178.581 1.619 RESID 85 (D): CA 58.000 58.000 57.464 0.536 RESID 85 (D): CB 39.500 39.500 40.967 -1.467 RESID 85 (D): H 8.330 8.330 8.032 0.298 RESID 86 (E): N 121.100 121.100 119.476 1.624 RESID 86 (E): HA 4.120 4.120 4.093 0.027 RESID 86 (E): C 179.800 179.800 179.411 0.389 RESID 86 (E): CA 59.300 59.300 59.161 0.139 RESID 86 (E): CB 29.500 29.500 29.507 -0.007 RESID 86 (E): H 8.060 8.060 8.022 0.038 RESID 87 (L): N 122.700 122.700 119.683 3.017 RESID 87 (L): HA 4.200 4.200 4.101 0.099 RESID 87 (L): C 180.500 180.500 179.234 1.266 RESID 87 (L): CA 58.200 58.200 57.631 0.569 RESID 87 (L): CB 42.100 42.100 41.803 0.297 RESID 87 (L): H 8.090 8.090 7.934 0.156 RESID 88 (V): N 122.800 122.800 119.796 3.004 RESID 88 (V): HA 3.540 3.540 3.690 -0.150 RESID 88 (V): C 179.200 179.200 178.012 1.188 RESID 88 (V): CA 66.800 66.800 66.635 0.165 RESID 88 (V): CB 32.300 32.300 31.265 1.036 RESID 88 (V): H 9.030 9.030 8.106 0.924 RESID 89 (A): N 123.000 123.000 121.302 1.698 RESID 89 (A): HA 4.220 4.220 4.086 0.134 RESID 89 (A): C 180.000 180.000 179.462 0.538 RESID 89 (A): CA 54.700 54.700 54.997 -0.297 RESID 89 (A): CB 18.000 18.000 18.092 -0.092 RESID 89 (A): H 8.180 8.180 7.876 0.304 RESID 90 (A): N 120.100 120.100 121.047 -0.947 RESID 90 (A): HA 4.270 4.270 4.099 0.171 RESID 90 (A): C 179.200 179.200 178.839 0.361 RESID 90 (A): CA 53.900 53.900 54.870 -0.970 RESID 90 (A): CB 18.500 18.500 18.631 -0.131 RESID 90 (A): H 7.850 7.850 8.023 -0.173 RESID 91 (K): N 119.000 119.000 116.784 2.216 RESID 91 (K): HA 4.190 4.190 4.262 -0.072 RESID 91 (K): C 178.400 178.400 178.586 -0.186 RESID 91 (K): CA 58.500 58.500 57.538 0.962 RESID 91 (K): CB 32.400 32.400 32.619 -0.219 RESID 91 (K): H 7.680 7.680 7.797 -0.117 RESID 92 (G): N 107.100 107.100 107.506 -0.406 RESID 92 (G): C 174.700 174.700 174.653 0.047 RESID 92 (G): CA 46.000 46.000 45.160 0.840 RESID 92 (G): H 8.100 8.100 7.622 0.478 RESID 93 (A): N 123.200 123.200 123.060 0.140 RESID 93 (A): HA 4.300 4.300 4.490 -0.190 RESID 93 (A): C 178.300 178.300 177.679 0.621 RESID 93 (A): CA 53.100 53.100 52.037 1.063 RESID 93 (A): CB 19.000 19.000 19.167 -0.167 RESID 93 (A): H 7.900 7.900 7.524 0.376 RESID 94 (L): N 119.800 119.800 119.596 0.204 RESID 94 (L): HA 4.270 4.270 4.223 0.047 RESID 94 (L): C 177.900 177.900 176.754 1.146 RESID 94 (L): CA 55.900 55.900 54.277 1.623 RESID 94 (L): CB 42.300 42.300 42.709 -0.409 RESID 94 (L): H 7.940 7.940 7.485 0.455 RESID 95 (E): N 119.900 119.900 119.237 0.663 RESID 95 (E): HA 4.190 4.190 4.323 -0.133 RESID 95 (E): C 176.500 176.500 176.246 0.254 RESID 95 (E): CA 56.900 56.900 57.046 -0.146 RESID 95 (E): CB 30.200 30.200 30.049 0.151 RESID 95 (E): H 8.100 8.100 8.408 -0.308 RESID 96 (H): N 118.900 118.900 119.741 -0.841 RESID 96 (H): CA 56.300 56.300 56.124 0.176 RESID 96 (H): CB 30.300 30.300 29.801 0.499 RESID 96 (H): H 8.190 8.190 8.861 -0.671 N HA C CA CB H RESID 3 (S): 3.016 0.245 -1.148 0.219 0.029 1.167 RESID 4 (T): 3.293 -0.112 -0.474 0.952 -1.276 -0.021 RESID 5 (F): -1.917 -0.388 ----- 1.989 -0.102 0.814 RESID 6 (D): 0.233 0.016 0.797 0.266 -0.070 0.061 RESID 7 (R): 0.145 -0.077 0.316 1.038 0.995 0.341 RESID 8 (V): 0.340 -0.273 -0.923 0.272 0.018 0.128 RESID 9 (A): 1.070 -0.269 -0.458 0.329 -0.637 0.539 RESID 10 (T): -1.969 -0.209 -0.987 0.196 0.390 0.319 RESID 11 (I): -0.024 0.249 1.844 -0.097 0.910 -0.155 RESID 12 (I): 3.233 -0.284 -1.167 1.621 0.423 0.650 RESID 13 (A): -0.144 0.242 0.605 0.407 0.473 0.452 RESID 14 (E): -2.796 0.095 0.090 -0.032 0.837 0.154 RESID 15 (T): 0.528 -0.067 -0.046 1.475 -0.157 0.225 RESID 16 (C): -2.251 -0.038 -0.644 0.880 1.604 0.091 RESID 17 (D): -0.803 0.052 0.034 -0.107 -0.569 -0.355 RESID 18 (I): 1.050 -0.081 0.733 -0.136 0.804 -0.264 RESID 19 (P): ----- -0.187 1.929 0.337 -0.711 ----- RESID 20 (R): 3.355 -0.126 0.448 -0.125 -0.615 0.280 RESID 21 (E): 1.555 0.111 -0.150 0.044 -0.474 1.388 RESID 22 (T): -0.286 -0.006 -1.854 -0.441 0.379 0.043 RESID 23 (I): -3.560 -0.243 -1.261 2.153 1.945 0.184 RESID 24 (T): -1.144 0.459 -0.766 -0.422 0.686 0.130 RESID 25 (P): ----- 0.342 -0.837 0.323 0.333 ----- RESID 26 (E): -5.097 -0.241 1.295 1.262 -0.248 -0.951 RESID 27 (S): 0.820 -0.145 -1.456 1.855 0.603 0.559 RESID 28 (H): 0.920 -0.054 2.190 -0.046 1.417 1.758 RESID 29 (A): -1.909 -0.039 -2.929 0.004 0.107 0.506 RESID 30 (I): -2.978 -0.056 ----- -1.043 0.459 0.608 RESID 31 (D): 1.107 -0.206 -0.241 0.402 -1.083 0.105 RESID 32 (D): -4.739 0.374 -0.743 0.390 -0.022 0.549 RESID 33 (L): -5.141 0.238 -0.260 -0.939 -1.257 -0.866 RESID 34 (G): 0.399 ----- -0.390 1.410 ----- -0.741 RESID 35 (I): 0.315 -0.009 -0.459 0.206 -0.487 -0.254 RESID 36 (D): -1.439 0.182 -0.121 -1.711 -0.163 0.129 RESID 37 (S): -3.436 -0.236 0.373 0.607 -0.583 -0.267 RESID 38 (L): 5.432 -0.014 2.260 -0.018 -0.524 0.077 RESID 39 (D): 2.093 -0.164 1.015 -0.180 -0.195 0.441 RESID 40 (F): -1.619 -0.225 0.517 1.180 -0.973 0.434 RESID 41 (L): -0.910 0.136 0.780 0.018 -0.108 -0.225 RESID 42 (D): -0.269 0.214 1.023 -0.517 -0.153 -0.173 RESID 43 (I): 2.373 -0.214 -0.804 0.300 0.063 0.495 RESID 44 (A): 0.283 -0.126 -0.913 0.899 0.376 0.999 RESID 45 (F): -2.814 0.483 1.189 -1.052 -0.345 -0.096 RESID 46 (A): -0.663 0.178 2.094 -0.047 0.886 -0.058 RESID 47 (I): 3.524 0.053 -0.419 0.378 0.362 1.055 RESID 48 (D): 2.743 -0.019 1.592 0.084 -0.523 0.632 RESID 49 (K): -1.157 0.082 0.179 0.021 0.309 0.200 RESID 50 (A): -0.098 -0.038 -0.024 0.168 0.383 0.577 RESID 51 (F): -3.426 0.009 0.429 -0.823 0.954 0.565 RESID 52 (G): 4.546 ----- 0.592 2.032 ----- 0.484 RESID 53 (I): -2.953 0.160 -1.389 -0.345 2.977 0.105 RESID 54 (K): -4.372 0.272 -0.132 -1.630 1.087 -0.408 RESID 55 (L): 4.686 -0.411 0.867 0.468 0.155 2.343 RESID 56 (P): ----- 0.227 -1.185 -0.004 -2.630 ----- RESID 57 (L): -0.509 -0.278 1.587 0.126 0.391 0.186 RESID 58 (E): 1.109 -0.009 -0.001 0.574 0.656 0.233 RESID 59 (K): 0.580 0.003 0.237 -0.156 0.085 0.364 RESID 60 (W): 1.380 0.244 -0.892 -1.330 0.430 0.179 RESID 61 (T): -2.371 -0.417 -0.474 -0.558 0.285 0.081 RESID 62 (Q): 1.220 -0.018 -0.316 -0.234 -0.537 0.097 RESID 63 (E): -0.444 -0.078 0.760 1.210 1.008 0.140 RESID 64 (V): -0.957 0.146 1.606 -0.906 0.080 0.127 RESID 65 (N): 2.976 -0.026 0.776 0.278 -0.262 0.290 RESID 66 (D): -0.010 -0.018 0.139 1.209 0.138 0.540 RESID 67 (G): 0.983 ----- -0.919 0.116 ----- 0.422 RESID 68 (K): -0.459 0.060 -1.423 -0.996 0.095 0.090 RESID 69 (A): -0.635 -0.146 0.161 -0.726 2.877 -0.136 RESID 70 (T): -0.555 0.167 -0.489 -1.216 -0.888 -0.245 RESID 71 (T): -2.067 -0.132 1.102 -1.028 0.405 0.406 RESID 72 (E): 1.249 -0.342 -1.815 -0.028 0.639 -0.114 RESID 73 (Q): 0.958 -0.229 -2.944 0.280 -0.128 -0.711 RESID 74 (Y): -0.727 -0.224 -1.364 -0.643 0.375 -1.211 RESID 75 (F): -9.157 0.158 4.388 -0.372 -0.652 -0.236 RESID 76 (V): 0.738 0.094 3.585 2.341 -2.513 -0.805 RESID 77 (L): 3.930 -0.079 0.017 0.547 0.112 0.161 RESID 78 (K): -2.150 0.350 -0.578 -0.319 -0.388 1.294 RESID 79 (N): 1.935 0.224 -1.231 -1.506 -0.878 -0.141 RESID 80 (L): 2.664 0.092 0.859 0.681 -0.920 -0.197 RESID 81 (A): -2.338 -0.028 -1.478 0.185 -0.702 0.616 RESID 82 (A): -1.886 0.321 1.253 0.619 -0.444 -0.270 RESID 83 (R): -0.494 0.342 1.519 0.489 2.491 0.516 RESID 84 (I): 1.137 -0.256 -0.368 0.790 0.328 0.221 RESID 85 (D): 0.188 0.151 1.619 0.536 -1.467 0.298 RESID 86 (E): 1.624 0.027 0.389 0.139 -0.007 0.038 RESID 87 (L): 3.017 0.099 1.266 0.569 0.297 0.156 RESID 88 (V): 3.004 -0.150 1.188 0.165 1.036 0.924 RESID 89 (A): 1.698 0.134 0.538 -0.297 -0.092 0.304 RESID 90 (A): -0.947 0.171 0.361 -0.970 -0.131 -0.173 RESID 91 (K): 2.216 -0.072 -0.186 0.962 -0.219 -0.117 RESID 92 (G): -0.406 ----- 0.047 0.840 ----- 0.478 RESID 93 (A): 0.140 -0.190 0.621 1.063 -0.167 0.376 RESID 94 (L): 0.204 0.047 1.146 1.623 -0.409 0.455 RESID 95 (E): 0.663 -0.133 0.254 -0.146 0.151 -0.308 RESID 96 (H): -0.841 ----- ----- 0.176 0.499 -0.671 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 91 Average Difference: 0.046 +/- 2.421 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 98 Average Difference: -0.029 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 92 Average Difference: -0.133 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 0.861 ppm Count: 95 Average Difference: -0.186 +/- 0.846 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 91 Average Difference: -0.099 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 91 Average Difference: -0.202 +/- 0.547 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.606 -0.026 RESID 2 (T): C 174.500 174.500 173.296 1.204 RESID 2 (T): CA 61.700 61.700 61.113 0.587 RESID 2 (T): CB 70.400 70.400 70.137 0.263 RESID 3 (S): N 120.600 120.600 118.782 1.818 RESID 3 (S): HA 4.770 4.770 4.601 0.169 RESID 3 (S): C 175.100 175.100 176.251 -1.151 RESID 3 (S): CA 58.300 58.300 58.783 -0.483 RESID 3 (S): CB 65.000 65.000 63.865 1.135 RESID 3 (S): H 9.110 9.110 8.701 0.409 RESID 4 (T): N 120.500 120.500 122.710 -2.210 RESID 4 (T): HA 4.230 4.230 4.225 0.005 RESID 4 (T): C 176.200 176.200 176.550 -0.350 RESID 4 (T): CA 67.700 67.700 66.309 1.391 RESID 4 (T): CB 67.500 67.500 69.123 -1.623 RESID 4 (T): H 8.900 8.900 8.859 0.041 RESID 5 (F): N 121.100 121.100 122.373 -1.273 RESID 5 (F): HA 3.800 3.800 4.216 -0.416 RESID 5 (F): CA 62.700 62.700 61.927 0.773 RESID 5 (F): CB 38.700 38.700 38.729 -0.029 RESID 5 (F): H 9.110 9.110 8.323 0.787 RESID 6 (D): N 119.800 119.800 118.994 0.806 RESID 6 (D): HA 3.840 3.840 4.086 -0.246 RESID 6 (D): C 179.200 179.200 178.634 0.566 RESID 6 (D): CA 57.900 57.900 58.084 -0.184 RESID 6 (D): CB 40.900 40.900 40.148 0.753 RESID 6 (D): H 8.110 8.110 7.877 0.233 RESID 7 (R): N 119.100 119.100 119.260 -0.160 RESID 7 (R): HA 4.070 4.070 4.074 -0.004 RESID 7 (R): C 179.400 179.400 178.790 0.610 RESID 7 (R): CA 59.300 59.300 58.719 0.580 RESID 7 (R): CB 31.100 31.100 29.927 1.173 RESID 7 (R): H 8.020 8.020 7.619 0.401 RESID 8 (V): N 120.600 120.600 119.482 1.118 RESID 8 (V): HA 3.510 3.510 3.847 -0.337 RESID 8 (V): C 176.800 176.800 177.953 -1.153 RESID 8 (V): CA 67.000 67.000 65.578 1.422 RESID 8 (V): CB 31.600 31.600 30.858 0.742 RESID 8 (V): H 8.540 8.540 8.023 0.517 RESID 9 (A): N 122.800 122.800 122.723 0.077 RESID 9 (A): HA 3.670 3.670 3.795 -0.125 RESID 9 (A): C 179.000 179.000 179.467 -0.467 RESID 9 (A): CA 55.800 55.800 55.484 0.316 RESID 9 (A): CB 17.200 17.200 17.791 -0.591 RESID 9 (A): H 8.930 8.930 8.488 0.442 RESID 10 (T): N 114.200 114.200 115.576 -1.376 RESID 10 (T): HA 3.800 3.800 4.039 -0.239 RESID 10 (T): C 175.500 175.500 176.522 -1.022 RESID 10 (T): CA 67.400 67.400 67.075 0.326 RESID 10 (T): CB 68.900 68.900 68.535 0.365 RESID 10 (T): H 7.790 7.790 7.435 0.355 RESID 11 (I): N 122.000 122.000 122.484 -0.484 RESID 11 (I): HA 3.880 3.880 3.616 0.264 RESID 11 (I): C 179.700 179.700 177.960 1.740 RESID 11 (I): CA 65.500 65.500 65.918 -0.418 RESID 11 (I): CB 38.600 38.600 37.624 0.976 RESID 11 (I): H 7.760 7.760 7.884 -0.124 RESID 12 (I): N 123.000 123.000 119.392 3.608 RESID 12 (I): HA 3.410 3.410 3.595 -0.185 RESID 12 (I): C 176.800 176.800 177.865 -1.065 RESID 12 (I): CA 67.000 67.000 65.295 1.705 RESID 12 (I): CB 37.900 37.900 37.297 0.604 RESID 12 (I): H 8.760 8.760 8.178 0.582 RESID 13 (A): N 122.500 122.500 123.577 -1.077 RESID 13 (A): HA 4.270 4.270 3.960 0.310 RESID 13 (A): C 180.700 180.700 179.852 0.848 RESID 13 (A): CA 55.900 55.900 55.469 0.431 RESID 13 (A): CB 18.600 18.600 18.049 0.551 RESID 13 (A): H 8.430 8.430 8.069 0.361 RESID 14 (E): N 114.400 114.400 116.820 -2.420 RESID 14 (E): HA 4.190 4.190 4.122 0.068 RESID 14 (E): C 179.100 179.100 178.884 0.216 RESID 14 (E): CA 58.400 58.400 58.423 -0.023 RESID 14 (E): CB 30.000 30.000 29.295 0.705 RESID 14 (E): H 8.290 8.290 8.284 0.006 RESID 15 (T): N 115.300 115.300 115.400 -0.100 RESID 15 (T): HA 4.080 4.080 4.219 -0.139 RESID 15 (T): C 176.200 176.200 175.797 0.403 RESID 15 (T): CA 66.500 66.500 65.635 0.865 RESID 15 (T): CB 69.400 69.400 69.310 0.090 RESID 15 (T): H 8.400 8.400 8.139 0.261 RESID 16 (C): N 116.000 116.000 119.917 -3.917 RESID 16 (C): HA 4.570 4.570 4.458 0.112 RESID 16 (C): C 173.700 173.700 173.777 -0.077 RESID 16 (C): CA 59.200 59.200 60.031 -0.830 RESID 16 (C): CB 29.600 29.600 28.900 0.700 RESID 16 (C): H 8.150 8.150 7.887 0.263 RESID 17 (D): N 119.800 119.800 118.885 0.915 RESID 17 (D): HA 4.410 4.410 4.313 0.097 RESID 17 (D): C 174.700 174.700 174.963 -0.263 RESID 17 (D): CA 55.200 55.200 55.440 -0.240 RESID 17 (D): CB 38.900 38.900 38.613 0.287 RESID 17 (D): H 7.730 7.730 7.955 -0.225 RESID 18 (I): N 119.100 119.100 113.165 5.935 RESID 18 (I): HA 4.590 4.590 4.658 -0.068 RESID 18 (I): C 174.200 174.200 173.194 1.006 RESID 18 (I): CA 57.800 57.800 57.821 -0.021 RESID 18 (I): CB 42.000 42.000 40.712 1.288 RESID 18 (I): H 7.420 7.420 7.856 -0.436 RESID 19 (P): HA 4.370 4.370 4.755 -0.385 RESID 19 (P): C 179.400 179.400 177.238 2.162 RESID 19 (P): CA 63.100 63.100 62.480 0.620 RESID 19 (P): CB 32.100 32.100 32.665 -0.565 RESID 20 (R): N 129.000 129.000 124.167 4.833 RESID 20 (R): HA 3.860 3.860 4.009 -0.149 RESID 20 (R): C 178.500 178.500 177.912 0.588 RESID 20 (R): CA 58.800 58.800 58.384 0.416 RESID 20 (R): CB 29.500 29.500 29.320 0.180 RESID 20 (R): H 9.150 9.150 8.751 0.399 RESID 21 (E): N 117.300 117.300 116.650 0.650 RESID 21 (E): HA 4.300 4.300 4.249 0.051 RESID 21 (E): C 177.200 177.200 177.082 0.118 RESID 21 (E): CA 58.600 58.600 58.225 0.375 RESID 21 (E): CB 28.500 28.500 28.659 -0.159 RESID 21 (E): H 9.830 9.830 8.482 1.348 RESID 22 (T): N 110.100 110.100 111.219 -1.119 RESID 22 (T): HA 4.340 4.340 4.302 0.038 RESID 22 (T): C 173.000 173.000 174.911 -1.911 RESID 22 (T): CA 62.300 62.300 62.905 -0.605 RESID 22 (T): CB 70.000 70.000 69.332 0.668 RESID 22 (T): H 7.780 7.780 7.676 0.104 RESID 23 (I): N 122.500 122.500 125.527 -3.027 RESID 23 (I): HA 4.000 4.000 4.262 -0.262 RESID 23 (I): C 174.700 174.700 175.455 -0.755 RESID 23 (I): CA 62.600 62.600 60.673 1.927 RESID 23 (I): CB 38.500 38.500 37.970 0.530 RESID 23 (I): H 7.590 7.590 7.383 0.207 RESID 24 (T): N 118.700 118.700 119.911 -1.211 RESID 24 (T): HA 5.290 5.290 4.912 0.378 RESID 24 (T): C 174.300 174.300 174.228 0.072 RESID 24 (T): CA 59.000 59.000 58.969 0.031 RESID 24 (T): CB 69.800 69.800 69.016 0.784 RESID 24 (T): H 8.620 8.620 8.277 0.343 RESID 25 (P): HA 3.770 3.770 3.957 -0.187 RESID 25 (P): C 176.200 176.200 177.448 -1.248 RESID 25 (P): CA 64.900 64.900 64.784 0.117 RESID 25 (P): CB 31.800 31.800 31.359 0.441 RESID 26 (E): N 110.800 110.800 112.783 -1.983 RESID 26 (E): HA 4.170 4.170 4.282 -0.112 RESID 26 (E): C 176.900 176.900 176.199 0.701 RESID 26 (E): CA 56.300 56.300 55.691 0.609 RESID 26 (E): CB 29.500 29.500 28.651 0.849 RESID 26 (E): H 7.380 7.380 8.506 -1.126 RESID 27 (S): N 118.100 118.100 116.617 1.483 RESID 27 (S): HA 4.300 4.300 4.592 -0.292 RESID 27 (S): C 172.100 172.100 174.061 -1.961 RESID 27 (S): CA 61.000 61.000 57.840 3.160 RESID 27 (S): CB 64.200 64.200 64.833 -0.633 RESID 27 (S): H 8.050 8.050 7.410 0.640 RESID 28 (H): N 128.100 128.100 128.352 -0.252 RESID 28 (H): HA 4.740 4.740 4.866 -0.126 RESID 28 (H): C 178.200 178.200 175.819 2.381 RESID 28 (H): CA 56.300 56.300 56.032 0.268 RESID 28 (H): CB 32.600 32.600 30.826 1.774 RESID 28 (H): H 10.680 10.680 8.957 1.723 RESID 29 (A): N 130.100 130.100 131.291 -1.191 RESID 29 (A): HA 3.950 3.950 4.181 -0.231 RESID 29 (A): C 175.700 175.700 177.486 -1.786 RESID 29 (A): CA 55.900 55.900 54.772 1.129 RESID 29 (A): CB 18.800 18.800 18.919 -0.120 RESID 29 (A): H 9.290 9.290 8.303 0.987 RESID 30 (I): N 113.300 113.300 115.542 -2.242 RESID 30 (I): HA 4.210 4.210 4.288 -0.078 RESID 30 (I): CA 62.900 62.900 63.326 -0.426 RESID 30 (I): CB 39.100 39.100 38.988 0.112 RESID 30 (I): H 8.550 8.550 7.364 1.186 RESID 31 (D): N 120.600 120.600 120.615 -0.015 RESID 31 (D): HA 4.180 4.180 4.424 -0.244 RESID 31 (D): C 177.200 177.200 178.408 -1.208 RESID 31 (D): CA 57.500 57.500 57.436 0.064 RESID 31 (D): CB 40.000 40.000 41.144 -1.144 RESID 31 (D): H 8.480 8.480 8.484 -0.004 RESID 32 (D): N 114.200 114.200 119.458 -5.258 RESID 32 (D): HA 5.060 5.060 4.531 0.529 RESID 32 (D): C 177.500 177.500 178.554 -1.054 RESID 32 (D): CA 56.000 56.000 56.705 -0.705 RESID 32 (D): CB 42.200 42.200 41.307 0.893 RESID 32 (D): H 8.460 8.460 8.253 0.207 RESID 33 (L): N 113.800 113.800 118.899 -5.099 RESID 33 (L): HA 4.470 4.470 4.281 0.189 RESID 33 (L): C 177.400 177.400 177.351 0.049 RESID 33 (L): CA 54.900 54.900 55.162 -0.262 RESID 33 (L): CB 41.200 41.200 42.425 -1.225 RESID 33 (L): H 7.220 7.220 7.534 -0.314 RESID 34 (G): N 107.000 107.000 107.631 -0.631 RESID 34 (G): C 174.500 174.500 174.442 0.058 RESID 34 (G): CA 46.900 46.900 45.259 1.641 RESID 34 (G): H 7.320 7.320 7.977 -0.657 RESID 35 (I): N 121.100 121.100 121.030 0.070 RESID 35 (I): HA 4.070 4.070 4.240 -0.170 RESID 35 (I): C 175.300 175.300 175.468 -0.168 RESID 35 (I): CA 62.000 62.000 60.149 1.851 RESID 35 (I): CB 37.600 37.600 38.941 -1.341 RESID 35 (I): H 7.880 7.880 7.565 0.315 RESID 36 (D): N 127.300 127.300 128.535 -1.235 RESID 36 (D): HA 4.810 4.810 4.583 0.227 RESID 36 (D): C 177.100 177.100 177.045 0.055 RESID 36 (D): CA 52.600 52.600 55.060 -2.460 RESID 36 (D): CB 42.600 42.600 42.294 0.305 RESID 36 (D): H 8.790 8.790 8.800 -0.010 RESID 37 (S): N 114.200 114.200 116.320 -2.120 RESID 37 (S): HA 4.070 4.070 4.205 -0.135 RESID 37 (S): C 176.900 176.900 176.407 0.493 RESID 37 (S): CA 62.100 62.100 61.482 0.618 RESID 37 (S): CB 62.800 62.800 62.963 -0.163 RESID 37 (S): H 8.370 8.370 8.626 -0.256 RESID 38 (L): N 122.800 122.800 120.667 2.133 RESID 38 (L): HA 4.230 4.230 4.240 -0.010 RESID 38 (L): C 180.100 180.100 178.688 1.412 RESID 38 (L): CA 57.800 57.800 57.584 0.216 RESID 38 (L): CB 41.000 41.000 41.564 -0.564 RESID 38 (L): H 7.970 7.970 7.838 0.132 RESID 39 (D): N 121.500 121.500 118.945 2.555 RESID 39 (D): HA 4.450 4.450 4.463 -0.013 RESID 39 (D): C 179.000 179.000 178.312 0.688 RESID 39 (D): CA 57.000 57.000 56.815 0.186 RESID 39 (D): CB 41.200 41.200 40.753 0.447 RESID 39 (D): H 8.350 8.350 8.167 0.183 RESID 40 (F): N 118.800 118.800 120.416 -1.616 RESID 40 (F): HA 4.070 4.070 4.261 -0.191 RESID 40 (F): C 177.500 177.500 176.641 0.859 RESID 40 (F): CA 61.800 61.800 60.621 1.179 RESID 40 (F): CB 38.400 38.400 39.370 -0.970 RESID 40 (F): H 8.600 8.600 8.137 0.463 RESID 41 (L): N 118.900 118.900 119.010 -0.110 RESID 41 (L): HA 3.980 3.980 3.860 0.120 RESID 41 (L): C 179.300 179.300 178.589 0.711 RESID 41 (L): CA 58.400 58.400 57.964 0.436 RESID 41 (L): CB 41.000 41.000 41.189 -0.189 RESID 41 (L): H 7.610 7.610 7.686 -0.076 RESID 42 (D): N 119.600 119.600 119.231 0.369 RESID 42 (D): HA 4.590 4.590 4.412 0.178 RESID 42 (D): C 179.800 179.800 178.356 1.444 RESID 42 (D): CA 57.600 57.600 57.219 0.381 RESID 42 (D): CB 40.300 40.300 40.828 -0.528 RESID 42 (D): H 7.350 7.350 7.497 -0.147 RESID 43 (I): N 122.500 122.500 119.932 2.568 RESID 43 (I): HA 3.520 3.520 3.658 -0.138 RESID 43 (I): C 177.100 177.100 177.751 -0.651 RESID 43 (I): CA 65.200 65.200 64.877 0.323 RESID 43 (I): CB 37.900 37.900 37.716 0.184 RESID 43 (I): H 8.080 8.080 7.250 0.830 RESID 44 (A): N 122.500 122.500 122.101 0.399 RESID 44 (A): HA 3.860 3.860 3.999 -0.139 RESID 44 (A): C 178.500 178.500 179.328 -0.828 RESID 44 (A): CA 55.700 55.700 54.722 0.978 RESID 44 (A): CB 18.300 18.300 17.862 0.438 RESID 44 (A): H 8.840 8.840 7.992 0.848 RESID 45 (F): N 117.300 117.300 120.178 -2.878 RESID 45 (F): HA 4.500 4.500 4.004 0.496 RESID 45 (F): C 178.300 178.300 176.768 1.532 RESID 45 (F): CA 60.600 60.600 61.776 -1.176 RESID 45 (F): CB 38.700 38.700 39.149 -0.449 RESID 45 (F): H 8.100 8.100 8.063 0.037 RESID 46 (A): N 121.500 121.500 122.450 -0.950 RESID 46 (A): HA 4.170 4.170 4.087 0.083 RESID 46 (A): C 181.400 181.400 179.629 1.771 RESID 46 (A): CA 55.000 55.000 55.113 -0.113 RESID 46 (A): CB 19.200 19.200 18.222 0.978 RESID 46 (A): H 7.770 7.770 7.724 0.046 RESID 47 (I): N 122.800 122.800 119.070 3.730 RESID 47 (I): HA 3.780 3.780 3.723 0.057 RESID 47 (I): C 177.000 177.000 177.555 -0.555 RESID 47 (I): CA 66.000 66.000 65.744 0.256 RESID 47 (I): CB 38.000 38.000 37.645 0.355 RESID 47 (I): H 8.970 8.970 8.113 0.857 RESID 48 (D): N 123.700 123.700 120.488 3.212 RESID 48 (D): HA 4.370 4.370 4.224 0.146 RESID 48 (D): C 180.200 180.200 178.445 1.755 RESID 48 (D): CA 57.700 57.700 58.146 -0.446 RESID 48 (D): CB 40.300 40.300 40.742 -0.442 RESID 48 (D): H 8.960 8.960 8.274 0.686 RESID 49 (K): N 117.500 117.500 118.413 -0.913 RESID 49 (K): HA 4.020 4.020 3.987 0.033 RESID 49 (K): C 178.800 178.800 179.220 -0.420 RESID 49 (K): CA 58.600 58.600 58.722 -0.122 RESID 49 (K): CB 32.600 32.600 32.423 0.176 RESID 49 (K): H 7.600 7.600 7.441 0.159 RESID 50 (A): N 120.900 120.900 122.142 -1.242 RESID 50 (A): HA 4.030 4.030 4.049 -0.019 RESID 50 (A): C 179.400 179.400 179.313 0.087 RESID 50 (A): CA 54.600 54.600 54.583 0.017 RESID 50 (A): CB 19.100 19.100 18.566 0.534 RESID 50 (A): H 8.150 8.150 7.860 0.290 RESID 51 (F): N 111.500 111.500 113.682 -2.182 RESID 51 (F): HA 4.540 4.540 4.455 0.085 RESID 51 (F): C 176.200 176.200 175.873 0.327 RESID 51 (F): CA 58.400 58.400 58.392 0.008 RESID 51 (F): CB 40.500 40.500 39.434 1.066 RESID 51 (F): H 8.630 8.630 7.980 0.650 RESID 52 (G): N 111.900 111.900 108.149 3.751 RESID 52 (G): C 174.900 174.900 174.541 0.359 RESID 52 (G): CA 47.500 47.500 45.523 1.977 RESID 52 (G): H 8.160 8.160 7.517 0.643 RESID 53 (I): N 110.700 110.700 113.805 -3.105 RESID 53 (I): HA 4.670 4.670 4.416 0.254 RESID 53 (I): C 173.500 173.500 174.255 -0.755 RESID 53 (I): CA 58.600 58.600 58.346 0.254 RESID 53 (I): CB 42.900 42.900 40.375 2.525 RESID 53 (I): H 7.460 7.460 7.738 -0.278 RESID 54 (K): N 119.700 119.700 122.914 -3.214 RESID 54 (K): HA 4.610 4.610 4.506 0.104 RESID 54 (K): C 175.900 175.900 176.585 -0.685 RESID 54 (K): CA 53.300 53.300 55.052 -1.752 RESID 54 (K): CB 33.000 33.000 31.774 1.226 RESID 54 (K): H 7.970 7.970 8.199 -0.229 RESID 55 (L): N 130.500 130.500 128.643 1.857 RESID 55 (L): HA 3.850 3.850 4.283 -0.433 RESID 55 (L): C 177.200 177.200 176.536 0.664 RESID 55 (L): CA 53.300 53.300 53.089 0.211 RESID 55 (L): CB 42.000 42.000 41.336 0.664 RESID 55 (L): H 10.560 10.560 8.584 1.976 RESID 56 (P): HA 4.600 4.600 4.295 0.305 RESID 56 (P): C 174.600 174.600 175.933 -1.333 RESID 56 (P): CA 61.500 61.500 61.768 -0.268 RESID 56 (P): CB 27.400 27.400 30.243 -2.843 RESID 57 (L): N 121.500 121.500 122.679 -1.179 RESID 57 (L): HA 3.410 3.410 3.580 -0.170 RESID 57 (L): C 179.100 179.100 177.715 1.385 RESID 57 (L): CA 58.200 58.200 57.812 0.388 RESID 57 (L): CB 42.100 42.100 41.750 0.350 RESID 57 (L): H 7.470 7.470 7.420 0.050 RESID 58 (E): N 119.100 119.100 117.955 1.145 RESID 58 (E): HA 3.980 3.980 3.932 0.048 RESID 58 (E): C 178.500 178.500 178.070 0.430 RESID 58 (E): CA 59.900 59.900 59.456 0.444 RESID 58 (E): CB 28.700 28.700 28.510 0.190 RESID 58 (E): H 8.840 8.840 8.472 0.368 RESID 59 (K): N 121.900 121.900 121.063 0.837 RESID 59 (K): HA 4.100 4.100 4.054 0.046 RESID 59 (K): C 178.700 178.700 178.581 0.119 RESID 59 (K): CA 58.900 58.900 58.615 0.285 RESID 59 (K): CB 32.200 32.200 31.524 0.676 RESID 59 (K): H 7.420 7.420 7.985 -0.565 RESID 60 (W): N 119.900 119.900 118.075 1.825 RESID 60 (W): HA 4.200 4.200 4.432 -0.232 RESID 60 (W): C 178.300 178.300 179.503 -1.203 RESID 60 (W): CA 57.700 57.700 57.608 0.092 RESID 60 (W): CB 28.600 28.600 27.822 0.778 RESID 60 (W): H 8.120 8.120 7.818 0.302 RESID 61 (T): N 113.100 113.100 116.201 -3.101 RESID 61 (T): HA 3.870 3.870 4.143 -0.273 RESID 61 (T): C 176.300 176.300 176.912 -0.612 RESID 61 (T): CA 67.100 67.100 67.022 0.078 RESID 61 (T): CB 68.900 68.900 68.638 0.263 RESID 61 (T): H 8.430 8.430 8.334 0.096 RESID 62 (Q): N 122.300 122.300 121.701 0.599 RESID 62 (Q): HA 4.040 4.040 4.104 -0.064 RESID 62 (Q): C 177.900 177.900 178.061 -0.161 RESID 62 (Q): CA 59.000 59.000 59.320 -0.320 RESID 62 (Q): CB 28.100 28.100 28.633 -0.533 RESID 62 (Q): H 7.820 7.820 8.036 -0.216 RESID 63 (E): N 119.000 119.000 120.186 -1.186 RESID 63 (E): HA 4.070 4.070 4.066 0.004 RESID 63 (E): C 180.000 180.000 179.327 0.673 RESID 63 (E): CA 60.200 60.200 59.646 0.554 RESID 63 (E): CB 30.400 30.400 29.741 0.659 RESID 63 (E): H 8.420 8.420 8.256 0.164 RESID 64 (V): N 119.600 119.600 119.476 0.124 RESID 64 (V): HA 4.120 4.120 4.184 -0.064 RESID 64 (V): C 180.600 180.600 178.881 1.719 RESID 64 (V): CA 65.400 65.400 66.401 -1.001 RESID 64 (V): CB 31.900 31.900 31.806 0.094 RESID 64 (V): H 8.160 8.160 7.983 0.177 RESID 65 (N): N 121.600 121.600 119.586 2.014 RESID 65 (N): HA 4.510 4.510 4.549 -0.039 RESID 65 (N): C 177.300 177.300 176.945 0.355 RESID 65 (N): CA 56.300 56.300 55.877 0.423 RESID 65 (N): CB 38.100 38.100 38.217 -0.117 RESID 65 (N): H 8.510 8.510 8.052 0.458 RESID 66 (D): N 117.800 117.800 116.897 0.903 RESID 66 (D): HA 4.740 4.740 4.825 -0.085 RESID 66 (D): C 177.000 177.000 176.154 0.846 RESID 66 (D): CA 54.800 54.800 54.408 0.392 RESID 66 (D): CB 41.300 41.300 40.852 0.448 RESID 66 (D): H 8.460 8.460 8.125 0.335 RESID 67 (G): N 108.600 108.600 107.089 1.511 RESID 67 (G): C 174.800 174.800 175.702 -0.902 RESID 67 (G): CA 46.000 46.000 46.035 -0.035 RESID 67 (G): H 8.100 8.100 7.550 0.550 RESID 68 (K): N 118.800 118.800 118.669 0.131 RESID 68 (K): HA 4.310 4.310 4.305 0.005 RESID 68 (K): C 175.100 175.100 176.710 -1.610 RESID 68 (K): CA 56.400 56.400 57.145 -0.745 RESID 68 (K): CB 33.500 33.500 33.543 -0.043 RESID 68 (K): H 8.410 8.410 8.474 -0.064 RESID 69 (A): N 120.400 120.400 121.147 -0.747 RESID 69 (A): HA 4.610 4.610 4.731 -0.121 RESID 69 (A): C 175.900 175.900 175.530 0.370 RESID 69 (A): CA 50.500 50.500 51.038 -0.538 RESID 69 (A): CB 24.000 24.000 22.320 1.680 RESID 69 (A): H 7.510 7.510 7.842 -0.332 RESID 70 (T): N 109.800 109.800 111.002 -1.202 RESID 70 (T): HA 4.750 4.750 4.882 -0.132 RESID 70 (T): C 175.600 175.600 175.760 -0.160 RESID 70 (T): CA 59.600 59.600 59.800 -0.200 RESID 70 (T): CB 70.700 70.700 71.843 -1.143 RESID 70 (T): H 7.960 7.960 8.412 -0.452 RESID 71 (T): N 111.400 111.400 114.732 -3.332 RESID 71 (T): HA 4.110 4.110 4.347 -0.237 RESID 71 (T): C 177.500 177.500 176.754 0.746 RESID 71 (T): CA 65.100 65.100 66.052 -0.952 RESID 71 (T): CB 68.900 68.900 68.641 0.259 RESID 71 (T): H 9.000 9.000 8.576 0.424 RESID 72 (E): N 122.100 122.100 121.247 0.853 RESID 72 (E): HA 3.860 3.860 4.263 -0.403 RESID 72 (E): C 177.500 177.500 178.949 -1.449 RESID 72 (E): CA 59.900 59.900 59.202 0.698 RESID 72 (E): CB 29.000 29.000 28.047 0.953 RESID 72 (E): H 8.820 8.820 8.982 -0.162 RESID 73 (Q): N 116.800 116.800 118.187 -1.387 RESID 73 (Q): HA 3.630 3.630 3.818 -0.188 RESID 73 (Q): C 174.000 174.000 176.421 -2.421 RESID 73 (Q): CA 58.000 58.000 58.110 -0.110 RESID 73 (Q): CB 28.600 28.600 28.209 0.391 RESID 73 (Q): H 7.300 7.300 8.197 -0.897 RESID 74 (Y): N 112.700 112.700 113.805 -1.105 RESID 74 (Y): HA 4.080 4.080 3.956 0.124 RESID 74 (Y): C 173.900 173.900 176.448 -2.548 RESID 74 (Y): CA 56.800 56.800 58.861 -2.061 RESID 74 (Y): CB 40.300 40.300 39.483 0.817 RESID 74 (Y): H 6.310 6.310 7.418 -1.108 RESID 75 (F): N 107.900 107.900 115.841 -7.941 RESID 75 (F): HA 4.660 4.660 4.455 0.205 RESID 75 (F): C 177.900 177.900 174.357 3.543 RESID 75 (F): CA 57.400 57.400 58.375 -0.975 RESID 75 (F): CB 39.700 39.700 38.229 1.471 RESID 75 (F): H 7.760 7.760 7.999 -0.239 RESID 76 (V): N 120.700 120.700 119.965 0.735 RESID 76 (V): HA 4.770 4.770 4.680 0.090 RESID 76 (V): C 180.000 180.000 176.718 3.282 RESID 76 (V): CA 62.900 62.900 60.783 2.117 RESID 76 (V): CB 31.200 31.200 33.703 -2.503 RESID 76 (V): H 7.010 7.010 7.563 -0.553 RESID 77 (L): N 131.600 131.600 128.370 3.230 RESID 77 (L): HA 4.030 4.030 4.074 -0.044 RESID 77 (L): C 179.000 179.000 179.224 -0.224 RESID 77 (L): CA 59.100 59.100 58.779 0.321 RESID 77 (L): CB 41.000 41.000 40.898 0.102 RESID 77 (L): H 8.880 8.880 8.864 0.016 RESID 78 (K): N 116.600 116.600 118.949 -2.349 RESID 78 (K): HA 4.210 4.210 3.897 0.313 RESID 78 (K): C 178.000 178.000 178.892 -0.892 RESID 78 (K): CA 59.100 59.100 59.348 -0.248 RESID 78 (K): CB 31.100 31.100 31.642 -0.542 RESID 78 (K): H 9.540 9.540 8.358 1.182 RESID 79 (N): N 121.400 121.400 119.174 2.226 RESID 79 (N): HA 4.650 4.650 4.476 0.174 RESID 79 (N): C 176.200 176.200 177.492 -1.292 RESID 79 (N): CA 54.600 54.600 55.236 -0.637 RESID 79 (N): CB 37.200 37.200 38.158 -0.958 RESID 79 (N): H 7.350 7.350 7.716 -0.366 RESID 80 (L): N 124.300 124.300 122.901 1.399 RESID 80 (L): HA 4.030 4.030 4.008 0.022 RESID 80 (L): C 178.700 178.700 178.144 0.556 RESID 80 (L): CA 58.800 58.800 58.113 0.687 RESID 80 (L): CB 40.800 40.800 41.674 -0.874 RESID 80 (L): H 8.260 8.260 8.581 -0.321 RESID 81 (A): N 118.100 118.100 120.184 -2.084 RESID 81 (A): HA 3.870 3.870 3.889 -0.019 RESID 81 (A): C 177.600 177.600 179.100 -1.500 RESID 81 (A): CA 55.200 55.200 54.921 0.279 RESID 81 (A): CB 17.300 17.300 18.038 -0.738 RESID 81 (A): H 8.580 8.580 7.992 0.588 RESID 82 (A): N 119.700 119.700 121.485 -1.785 RESID 82 (A): HA 4.210 4.210 3.916 0.294 RESID 82 (A): C 180.700 180.700 179.348 1.352 RESID 82 (A): CA 55.400 55.400 54.585 0.815 RESID 82 (A): CB 17.900 17.900 18.410 -0.510 RESID 82 (A): H 7.230 7.230 7.488 -0.258 RESID 83 (R): N 118.300 118.300 118.738 -0.438 RESID 83 (R): HA 4.340 4.340 4.025 0.315 RESID 83 (R): C 180.500 180.500 179.053 1.447 RESID 83 (R): CA 58.500 58.500 57.942 0.558 RESID 83 (R): CB 31.900 31.900 29.387 2.513 RESID 83 (R): H 8.520 8.520 7.862 0.658 RESID 84 (I): N 121.300 121.300 120.168 1.132 RESID 84 (I): HA 3.380 3.380 3.591 -0.211 RESID 84 (I): C 177.300 177.300 177.787 -0.487 RESID 84 (I): CA 66.200 66.200 65.420 0.780 RESID 84 (I): CB 37.700 37.700 37.293 0.407 RESID 84 (I): H 8.350 8.350 8.157 0.193 RESID 85 (D): N 120.200 120.200 119.823 0.377 RESID 85 (D): HA 4.410 4.410 4.273 0.137 RESID 85 (D): C 180.200 180.200 178.509 1.691 RESID 85 (D): CA 58.000 58.000 57.558 0.442 RESID 85 (D): CB 39.500 39.500 40.801 -1.302 RESID 85 (D): H 8.330 8.330 8.014 0.316 RESID 86 (E): N 121.100 121.100 119.671 1.429 RESID 86 (E): HA 4.120 4.120 4.070 0.050 RESID 86 (E): C 179.800 179.800 179.364 0.436 RESID 86 (E): CA 59.300 59.300 59.155 0.145 RESID 86 (E): CB 29.500 29.500 29.730 -0.230 RESID 86 (E): H 8.060 8.060 7.918 0.142 RESID 87 (L): N 122.700 122.700 119.972 2.728 RESID 87 (L): HA 4.200 4.200 4.124 0.076 RESID 87 (L): C 180.500 180.500 179.019 1.481 RESID 87 (L): CA 58.200 58.200 57.600 0.600 RESID 87 (L): CB 42.100 42.100 41.974 0.126 RESID 87 (L): H 8.090 8.090 7.711 0.379 RESID 88 (V): N 122.800 122.800 119.615 3.185 RESID 88 (V): HA 3.540 3.540 3.651 -0.111 RESID 88 (V): C 179.200 179.200 178.046 1.154 RESID 88 (V): CA 66.800 66.800 66.399 0.401 RESID 88 (V): CB 32.300 32.300 31.625 0.675 RESID 88 (V): H 9.030 9.030 8.074 0.956 RESID 89 (A): N 123.000 123.000 121.721 1.279 RESID 89 (A): HA 4.220 4.220 4.111 0.109 RESID 89 (A): C 180.000 180.000 179.182 0.818 RESID 89 (A): CA 54.700 54.700 55.111 -0.411 RESID 89 (A): CB 18.000 18.000 18.053 -0.053 RESID 89 (A): H 8.180 8.180 8.195 -0.015 RESID 90 (A): N 120.100 120.100 120.976 -0.876 RESID 90 (A): HA 4.270 4.270 3.988 0.282 RESID 90 (A): C 179.200 179.200 179.240 -0.040 RESID 90 (A): CA 53.900 53.900 55.334 -1.433 RESID 90 (A): CB 18.500 18.500 18.443 0.057 RESID 90 (A): H 7.850 7.850 7.945 -0.095 RESID 91 (K): N 119.000 119.000 117.619 1.381 RESID 91 (K): HA 4.190 4.190 4.921 -0.731 RESID 91 (K): C 178.400 178.400 179.651 -1.251 RESID 91 (K): CA 58.500 58.500 58.328 0.172 RESID 91 (K): CB 32.400 32.400 32.454 -0.054 RESID 91 (K): H 7.680 7.680 7.945 -0.265 RESID 92 (G): N 107.100 107.100 109.130 -2.030 RESID 92 (G): C 174.700 174.700 174.471 0.229 RESID 92 (G): CA 46.000 46.000 45.736 0.265 RESID 92 (G): H 8.100 8.100 7.697 0.403 RESID 93 (A): N 123.200 123.200 124.372 -1.172 RESID 93 (A): HA 4.300 4.300 4.468 -0.168 RESID 93 (A): C 178.300 178.300 177.143 1.157 RESID 93 (A): CA 53.100 53.100 51.715 1.385 RESID 93 (A): CB 19.000 19.000 18.645 0.355 RESID 93 (A): H 7.900 7.900 7.872 0.028 RESID 94 (L): N 119.800 119.800 124.083 -4.283 RESID 94 (L): HA 4.270 4.270 3.787 0.483 RESID 94 (L): C 177.900 177.900 175.832 2.068 RESID 94 (L): CA 55.900 55.900 57.733 -1.833 RESID 94 (L): CB 42.300 42.300 40.940 1.360 RESID 94 (L): H 7.940 7.940 8.877 -0.937 RESID 95 (E): N 119.900 119.900 115.532 4.368 RESID 95 (E): HA 4.190 4.190 4.615 -0.425 RESID 95 (E): C 176.500 176.500 174.619 1.881 RESID 95 (E): CA 56.900 56.900 56.628 0.272 RESID 95 (E): CB 30.200 30.200 30.971 -0.771 RESID 95 (E): H 8.100 8.100 8.105 -0.005 RESID 96 (H): N 118.900 118.900 115.628 3.272 RESID 96 (H): CA 56.300 56.300 56.592 -0.292 RESID 96 (H): CB 30.300 30.300 29.368 0.932 RESID 96 (H): H 8.190 8.190 7.929 0.261 N HA C CA CB H RESID 3 (S): 1.818 0.169 -1.151 -0.483 1.135 0.409 RESID 4 (T): -2.210 0.005 -0.350 1.391 -1.623 0.041 RESID 5 (F): -1.273 -0.416 ----- 0.773 -0.029 0.787 RESID 6 (D): 0.806 -0.246 0.566 -0.184 0.753 0.233 RESID 7 (R): -0.160 -0.004 0.610 0.580 1.173 0.401 RESID 8 (V): 1.118 -0.337 -1.153 1.422 0.742 0.517 RESID 9 (A): 0.077 -0.125 -0.467 0.316 -0.591 0.442 RESID 10 (T): -1.376 -0.239 -1.022 0.326 0.365 0.355 RESID 11 (I): -0.484 0.264 1.740 -0.418 0.976 -0.124 RESID 12 (I): 3.608 -0.185 -1.065 1.705 0.604 0.582 RESID 13 (A): -1.077 0.310 0.848 0.431 0.551 0.361 RESID 14 (E): -2.420 0.068 0.216 -0.023 0.705 0.006 RESID 15 (T): -0.100 -0.139 0.403 0.865 0.090 0.261 RESID 16 (C): -3.917 0.112 -0.077 -0.830 0.700 0.263 RESID 17 (D): 0.915 0.097 -0.263 -0.240 0.287 -0.225 RESID 18 (I): 5.935 -0.068 1.006 -0.021 1.288 -0.436 RESID 19 (P): ----- -0.385 2.162 0.620 -0.565 ----- RESID 20 (R): 4.833 -0.149 0.588 0.416 0.180 0.399 RESID 21 (E): 0.650 0.051 0.118 0.375 -0.159 1.348 RESID 22 (T): -1.119 0.038 -1.911 -0.605 0.668 0.104 RESID 23 (I): -3.027 -0.262 -0.755 1.927 0.530 0.207 RESID 24 (T): -1.211 0.378 0.072 0.031 0.784 0.343 RESID 25 (P): ----- -0.187 -1.248 0.117 0.441 ----- RESID 26 (E): -1.983 -0.112 0.701 0.609 0.849 -1.126 RESID 27 (S): 1.483 -0.292 -1.961 3.160 -0.633 0.640 RESID 28 (H): -0.252 -0.126 2.381 0.268 1.774 1.723 RESID 29 (A): -1.191 -0.231 -1.786 1.129 -0.120 0.987 RESID 30 (I): -2.242 -0.078 ----- -0.426 0.112 1.186 RESID 31 (D): -0.015 -0.244 -1.208 0.064 -1.144 -0.004 RESID 32 (D): -5.258 0.529 -1.054 -0.705 0.893 0.207 RESID 33 (L): -5.099 0.189 0.049 -0.262 -1.225 -0.314 RESID 34 (G): -0.631 ----- 0.058 1.641 ----- -0.657 RESID 35 (I): 0.070 -0.170 -0.168 1.851 -1.341 0.315 RESID 36 (D): -1.235 0.227 0.055 -2.460 0.305 -0.010 RESID 37 (S): -2.120 -0.135 0.493 0.618 -0.163 -0.256 RESID 38 (L): 2.133 -0.010 1.412 0.216 -0.564 0.132 RESID 39 (D): 2.555 -0.013 0.688 0.186 0.447 0.183 RESID 40 (F): -1.616 -0.191 0.859 1.179 -0.970 0.463 RESID 41 (L): -0.110 0.120 0.711 0.436 -0.189 -0.076 RESID 42 (D): 0.369 0.178 1.444 0.381 -0.528 -0.147 RESID 43 (I): 2.568 -0.138 -0.651 0.323 0.184 0.830 RESID 44 (A): 0.399 -0.139 -0.828 0.978 0.438 0.848 RESID 45 (F): -2.878 0.496 1.532 -1.176 -0.449 0.037 RESID 46 (A): -0.950 0.083 1.771 -0.113 0.978 0.046 RESID 47 (I): 3.730 0.057 -0.555 0.256 0.355 0.857 RESID 48 (D): 3.212 0.146 1.755 -0.446 -0.442 0.686 RESID 49 (K): -0.913 0.033 -0.420 -0.122 0.176 0.159 RESID 50 (A): -1.242 -0.019 0.087 0.017 0.534 0.290 RESID 51 (F): -2.182 0.085 0.327 0.008 1.066 0.650 RESID 52 (G): 3.751 ----- 0.359 1.977 ----- 0.643 RESID 53 (I): -3.105 0.254 -0.755 0.254 2.525 -0.278 RESID 54 (K): -3.214 0.104 -0.685 -1.752 1.226 -0.229 RESID 55 (L): 1.857 -0.433 0.664 0.211 0.664 1.976 RESID 56 (P): ----- 0.305 -1.333 -0.268 -2.843 ----- RESID 57 (L): -1.179 -0.170 1.385 0.388 0.350 0.050 RESID 58 (E): 1.145 0.048 0.430 0.444 0.190 0.368 RESID 59 (K): 0.837 0.046 0.119 0.285 0.676 -0.565 RESID 60 (W): 1.825 -0.232 -1.203 0.092 0.778 0.302 RESID 61 (T): -3.101 -0.273 -0.612 0.078 0.263 0.096 RESID 62 (Q): 0.599 -0.064 -0.161 -0.320 -0.533 -0.216 RESID 63 (E): -1.186 0.004 0.673 0.554 0.659 0.164 RESID 64 (V): 0.124 -0.064 1.719 -1.001 0.094 0.177 RESID 65 (N): 2.014 -0.039 0.355 0.423 -0.117 0.458 RESID 66 (D): 0.903 -0.085 0.846 0.392 0.448 0.335 RESID 67 (G): 1.511 ----- -0.902 -0.035 ----- 0.550 RESID 68 (K): 0.131 0.005 -1.610 -0.745 -0.043 -0.064 RESID 69 (A): -0.747 -0.121 0.370 -0.538 1.680 -0.332 RESID 70 (T): -1.202 -0.132 -0.160 -0.200 -1.143 -0.452 RESID 71 (T): -3.332 -0.237 0.746 -0.952 0.259 0.424 RESID 72 (E): 0.853 -0.403 -1.449 0.698 0.953 -0.162 RESID 73 (Q): -1.387 -0.188 -2.421 -0.110 0.391 -0.897 RESID 74 (Y): -1.105 0.124 -2.548 -2.061 0.817 -1.108 RESID 75 (F): -7.941 0.205 3.543 -0.975 1.471 -0.239 RESID 76 (V): 0.735 0.090 3.282 2.117 -2.503 -0.553 RESID 77 (L): 3.230 -0.044 -0.224 0.321 0.102 0.016 RESID 78 (K): -2.349 0.313 -0.892 -0.248 -0.542 1.182 RESID 79 (N): 2.226 0.174 -1.292 -0.637 -0.958 -0.366 RESID 80 (L): 1.399 0.022 0.556 0.687 -0.874 -0.321 RESID 81 (A): -2.084 -0.019 -1.500 0.279 -0.738 0.588 RESID 82 (A): -1.785 0.294 1.352 0.815 -0.510 -0.258 RESID 83 (R): -0.438 0.315 1.447 0.558 2.513 0.658 RESID 84 (I): 1.132 -0.211 -0.487 0.780 0.407 0.193 RESID 85 (D): 0.377 0.137 1.691 0.442 -1.302 0.316 RESID 86 (E): 1.429 0.050 0.436 0.145 -0.230 0.142 RESID 87 (L): 2.728 0.076 1.481 0.600 0.126 0.379 RESID 88 (V): 3.185 -0.111 1.154 0.401 0.675 0.956 RESID 89 (A): 1.279 0.109 0.818 -0.411 -0.053 -0.015 RESID 90 (A): -0.876 0.282 -0.040 -1.433 0.057 -0.095 RESID 91 (K): 1.381 -0.731 -1.251 0.172 -0.054 -0.265 RESID 92 (G): -2.030 ----- 0.229 0.265 ----- 0.403 RESID 93 (A): -1.172 -0.168 1.157 1.385 0.355 0.028 RESID 94 (L): -4.283 0.483 2.068 -1.833 1.360 -0.937 RESID 95 (E): 4.368 -0.425 1.881 0.272 -0.771 -0.005 RESID 96 (H): 3.272 ----- ----- -0.292 0.932 0.261 DATA CS_STAT_INFO N RMS: 2.362 ppm Count: 91 Average Difference: 0.134 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 98 Average Difference: -0.009 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 92 Average Difference: -0.163 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 95 Average Difference: -0.189 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 91 Average Difference: -0.180 +/- 0.900 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 91 Average Difference: -0.189 +/- 0.538 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.504 0.076 RESID 2 (T): C 174.500 174.500 174.100 0.400 RESID 2 (T): CA 61.700 61.700 61.172 0.528 RESID 2 (T): CB 70.400 70.400 70.358 0.042 RESID 3 (S): N 120.600 120.600 119.048 1.552 RESID 3 (S): HA 4.770 4.770 4.477 0.293 RESID 3 (S): C 175.100 175.100 176.177 -1.077 RESID 3 (S): CA 58.300 58.300 58.953 -0.652 RESID 3 (S): CB 65.000 65.000 64.459 0.541 RESID 3 (S): H 9.110 9.110 7.860 1.250 RESID 4 (T): N 120.500 120.500 119.016 1.484 RESID 4 (T): HA 4.230 4.230 4.286 -0.056 RESID 4 (T): C 176.200 176.200 176.795 -0.595 RESID 4 (T): CA 67.700 67.700 67.411 0.289 RESID 4 (T): CB 67.500 67.500 68.970 -1.470 RESID 4 (T): H 8.900 8.900 8.987 -0.087 RESID 5 (F): N 121.100 121.100 121.649 -0.549 RESID 5 (F): HA 3.800 3.800 4.209 -0.409 RESID 5 (F): CA 62.700 62.700 61.803 0.897 RESID 5 (F): CB 38.700 38.700 38.620 0.080 RESID 5 (F): H 9.110 9.110 8.351 0.759 RESID 6 (D): N 119.800 119.800 118.683 1.117 RESID 6 (D): HA 3.840 3.840 3.936 -0.096 RESID 6 (D): C 179.200 179.200 178.609 0.591 RESID 6 (D): CA 57.900 57.900 58.335 -0.435 RESID 6 (D): CB 40.900 40.900 40.336 0.564 RESID 6 (D): H 8.110 8.110 7.735 0.375 RESID 7 (R): N 119.100 119.100 119.262 -0.162 RESID 7 (R): HA 4.070 4.070 4.053 0.017 RESID 7 (R): C 179.400 179.400 178.768 0.632 RESID 7 (R): CA 59.300 59.300 58.378 0.922 RESID 7 (R): CB 31.100 31.100 29.764 1.336 RESID 7 (R): H 8.020 8.020 7.917 0.103 RESID 8 (V): N 120.600 120.600 119.839 0.761 RESID 8 (V): HA 3.510 3.510 3.791 -0.281 RESID 8 (V): C 176.800 176.800 177.723 -0.923 RESID 8 (V): CA 67.000 67.000 66.489 0.511 RESID 8 (V): CB 31.600 31.600 31.495 0.105 RESID 8 (V): H 8.540 8.540 7.996 0.544 RESID 9 (A): N 122.800 122.800 122.004 0.796 RESID 9 (A): HA 3.670 3.670 3.914 -0.244 RESID 9 (A): C 179.000 179.000 179.321 -0.321 RESID 9 (A): CA 55.800 55.800 55.166 0.634 RESID 9 (A): CB 17.200 17.200 17.762 -0.562 RESID 9 (A): H 8.930 8.930 8.425 0.505 RESID 10 (T): N 114.200 114.200 116.585 -2.385 RESID 10 (T): HA 3.800 3.800 3.982 -0.182 RESID 10 (T): C 175.500 175.500 176.405 -0.905 RESID 10 (T): CA 67.400 67.400 67.925 -0.525 RESID 10 (T): CB 68.900 68.900 68.477 0.423 RESID 10 (T): H 7.790 7.790 7.806 -0.016 RESID 11 (I): N 122.000 122.000 121.942 0.058 RESID 11 (I): HA 3.880 3.880 3.571 0.309 RESID 11 (I): C 179.700 179.700 177.798 1.902 RESID 11 (I): CA 65.500 65.500 65.829 -0.329 RESID 11 (I): CB 38.600 38.600 37.704 0.896 RESID 11 (I): H 7.760 7.760 7.675 0.085 RESID 12 (I): N 123.000 123.000 119.715 3.285 RESID 12 (I): HA 3.410 3.410 3.687 -0.277 RESID 12 (I): C 176.800 176.800 177.998 -1.198 RESID 12 (I): CA 67.000 67.000 65.381 1.619 RESID 12 (I): CB 37.900 37.900 37.576 0.324 RESID 12 (I): H 8.760 8.760 8.131 0.629 RESID 13 (A): N 122.500 122.500 122.834 -0.334 RESID 13 (A): HA 4.270 4.270 3.947 0.323 RESID 13 (A): C 180.700 180.700 179.877 0.823 RESID 13 (A): CA 55.900 55.900 55.494 0.406 RESID 13 (A): CB 18.600 18.600 18.053 0.547 RESID 13 (A): H 8.430 8.430 8.122 0.308 RESID 14 (E): N 114.400 114.400 116.810 -2.410 RESID 14 (E): HA 4.190 4.190 4.086 0.104 RESID 14 (E): C 179.100 179.100 179.852 -0.752 RESID 14 (E): CA 58.400 58.400 58.903 -0.503 RESID 14 (E): CB 30.000 30.000 29.163 0.837 RESID 14 (E): H 8.290 8.290 8.286 0.004 RESID 15 (T): N 115.300 115.300 116.740 -1.440 RESID 15 (T): HA 4.080 4.080 4.117 -0.037 RESID 15 (T): C 176.200 176.200 176.107 0.093 RESID 15 (T): CA 66.500 66.500 65.602 0.898 RESID 15 (T): CB 69.400 69.400 69.085 0.315 RESID 15 (T): H 8.400 8.400 8.334 0.066 RESID 16 (C): N 116.000 116.000 117.572 -1.572 RESID 16 (C): HA 4.570 4.570 4.588 -0.018 RESID 16 (C): C 173.700 173.700 174.303 -0.603 RESID 16 (C): CA 59.200 59.200 58.306 0.894 RESID 16 (C): CB 29.600 29.600 27.654 1.946 RESID 16 (C): H 8.150 8.150 8.026 0.124 RESID 17 (D): N 119.800 119.800 120.945 -1.145 RESID 17 (D): HA 4.410 4.410 4.342 0.068 RESID 17 (D): C 174.700 174.700 174.865 -0.165 RESID 17 (D): CA 55.200 55.200 55.397 -0.197 RESID 17 (D): CB 38.900 38.900 39.625 -0.725 RESID 17 (D): H 7.730 7.730 7.930 -0.200 RESID 18 (I): N 119.100 119.100 116.713 2.387 RESID 18 (I): HA 4.590 4.590 4.683 -0.093 RESID 18 (I): C 174.200 174.200 173.405 0.795 RESID 18 (I): CA 57.800 57.800 58.029 -0.229 RESID 18 (I): CB 42.000 42.000 40.744 1.256 RESID 18 (I): H 7.420 7.420 7.837 -0.417 RESID 19 (P): HA 4.370 4.370 4.633 -0.263 RESID 19 (P): C 179.400 179.400 177.697 1.703 RESID 19 (P): CA 63.100 63.100 62.137 0.963 RESID 19 (P): CB 32.100 32.100 32.919 -0.819 RESID 20 (R): N 129.000 129.000 124.296 4.704 RESID 20 (R): HA 3.860 3.860 3.976 -0.116 RESID 20 (R): C 178.500 178.500 178.101 0.399 RESID 20 (R): CA 58.800 58.800 59.140 -0.340 RESID 20 (R): CB 29.500 29.500 30.113 -0.613 RESID 20 (R): H 9.150 9.150 8.808 0.342 RESID 21 (E): N 117.300 117.300 114.534 2.766 RESID 21 (E): HA 4.300 4.300 4.215 0.085 RESID 21 (E): C 177.200 177.200 177.137 0.063 RESID 21 (E): CA 58.600 58.600 58.459 0.141 RESID 21 (E): CB 28.500 28.500 28.940 -0.440 RESID 21 (E): H 9.830 9.830 8.452 1.378 RESID 22 (T): N 110.100 110.100 109.993 0.107 RESID 22 (T): HA 4.340 4.340 4.382 -0.042 RESID 22 (T): C 173.000 173.000 174.930 -1.930 RESID 22 (T): CA 62.300 62.300 62.148 0.152 RESID 22 (T): CB 70.000 70.000 69.289 0.711 RESID 22 (T): H 7.780 7.780 7.463 0.317 RESID 23 (I): N 122.500 122.500 124.984 -2.484 RESID 23 (I): HA 4.000 4.000 4.391 -0.391 RESID 23 (I): C 174.700 174.700 175.616 -0.916 RESID 23 (I): CA 62.600 62.600 60.162 2.438 RESID 23 (I): CB 38.500 38.500 38.254 0.246 RESID 23 (I): H 7.590 7.590 7.326 0.264 RESID 24 (T): N 118.700 118.700 118.817 -0.117 RESID 24 (T): HA 5.290 5.290 4.960 0.330 RESID 24 (T): C 174.300 174.300 173.772 0.528 RESID 24 (T): CA 59.000 59.000 58.555 0.445 RESID 24 (T): CB 69.800 69.800 69.920 -0.120 RESID 24 (T): H 8.620 8.620 8.252 0.368 RESID 25 (P): HA 3.770 3.770 3.724 0.046 RESID 25 (P): C 176.200 176.200 177.728 -1.528 RESID 25 (P): CA 64.900 64.900 64.702 0.198 RESID 25 (P): CB 31.800 31.800 31.651 0.149 RESID 26 (E): N 110.800 110.800 115.247 -4.447 RESID 26 (E): HA 4.170 4.170 4.329 -0.159 RESID 26 (E): C 176.900 176.900 175.831 1.069 RESID 26 (E): CA 56.300 56.300 55.688 0.612 RESID 26 (E): CB 29.500 29.500 29.734 -0.234 RESID 26 (E): H 7.380 7.380 8.462 -1.082 RESID 27 (S): N 118.100 118.100 116.350 1.750 RESID 27 (S): HA 4.300 4.300 4.393 -0.093 RESID 27 (S): C 172.100 172.100 173.976 -1.876 RESID 27 (S): CA 61.000 61.000 58.696 2.304 RESID 27 (S): CB 64.200 64.200 64.087 0.113 RESID 27 (S): H 8.050 8.050 7.471 0.579 RESID 28 (H): N 128.100 128.100 127.225 0.875 RESID 28 (H): HA 4.740 4.740 4.804 -0.064 RESID 28 (H): C 178.200 178.200 176.270 1.930 RESID 28 (H): CA 56.300 56.300 56.525 -0.225 RESID 28 (H): CB 32.600 32.600 30.743 1.857 RESID 28 (H): H 10.680 10.680 8.853 1.827 RESID 29 (A): N 130.100 130.100 131.731 -1.631 RESID 29 (A): HA 3.950 3.950 4.041 -0.091 RESID 29 (A): C 175.700 175.700 178.426 -2.726 RESID 29 (A): CA 55.900 55.900 55.771 0.129 RESID 29 (A): CB 18.800 18.800 18.813 -0.013 RESID 29 (A): H 9.290 9.290 8.614 0.676 RESID 30 (I): N 113.300 113.300 116.087 -2.787 RESID 30 (I): HA 4.210 4.210 4.194 0.016 RESID 30 (I): CA 62.900 62.900 63.904 -1.004 RESID 30 (I): CB 39.100 39.100 38.756 0.344 RESID 30 (I): H 8.550 8.550 8.088 0.462 RESID 31 (D): N 120.600 120.600 119.048 1.552 RESID 31 (D): HA 4.180 4.180 4.423 -0.243 RESID 31 (D): C 177.200 177.200 177.259 -0.059 RESID 31 (D): CA 57.500 57.500 57.283 0.217 RESID 31 (D): CB 40.000 40.000 40.772 -0.772 RESID 31 (D): H 8.480 8.480 8.046 0.434 RESID 32 (D): N 114.200 114.200 119.022 -4.822 RESID 32 (D): HA 5.060 5.060 4.737 0.323 RESID 32 (D): C 177.500 177.500 178.030 -0.530 RESID 32 (D): CA 56.000 56.000 55.444 0.556 RESID 32 (D): CB 42.200 42.200 42.251 -0.051 RESID 32 (D): H 8.460 8.460 7.937 0.523 RESID 33 (L): N 113.800 113.800 119.455 -5.655 RESID 33 (L): HA 4.470 4.470 4.265 0.205 RESID 33 (L): C 177.400 177.400 177.374 0.026 RESID 33 (L): CA 54.900 54.900 55.815 -0.915 RESID 33 (L): CB 41.200 41.200 42.601 -1.401 RESID 33 (L): H 7.220 7.220 8.171 -0.951 RESID 34 (G): N 107.000 107.000 106.763 0.237 RESID 34 (G): C 174.500 174.500 174.730 -0.230 RESID 34 (G): CA 46.900 46.900 45.438 1.462 RESID 34 (G): H 7.320 7.320 7.668 -0.348 RESID 35 (I): N 121.100 121.100 121.307 -0.207 RESID 35 (I): HA 4.070 4.070 4.056 0.014 RESID 35 (I): C 175.300 175.300 175.855 -0.555 RESID 35 (I): CA 62.000 62.000 61.395 0.605 RESID 35 (I): CB 37.600 37.600 38.291 -0.691 RESID 35 (I): H 7.880 7.880 7.992 -0.112 RESID 36 (D): N 127.300 127.300 129.881 -2.581 RESID 36 (D): HA 4.810 4.810 4.541 0.269 RESID 36 (D): C 177.100 177.100 176.745 0.355 RESID 36 (D): CA 52.600 52.600 55.421 -2.821 RESID 36 (D): CB 42.600 42.600 41.542 1.058 RESID 36 (D): H 8.790 8.790 8.677 0.113 RESID 37 (S): N 114.200 114.200 117.435 -3.235 RESID 37 (S): HA 4.070 4.070 4.250 -0.180 RESID 37 (S): C 176.900 176.900 176.155 0.745 RESID 37 (S): CA 62.100 62.100 61.828 0.272 RESID 37 (S): CB 62.800 62.800 63.034 -0.234 RESID 37 (S): H 8.370 8.370 8.642 -0.272 RESID 38 (L): N 122.800 122.800 118.049 4.751 RESID 38 (L): HA 4.230 4.230 4.491 -0.261 RESID 38 (L): C 180.100 180.100 178.284 1.816 RESID 38 (L): CA 57.800 57.800 57.488 0.312 RESID 38 (L): CB 41.000 41.000 41.275 -0.275 RESID 38 (L): H 7.970 7.970 7.788 0.182 RESID 39 (D): N 121.500 121.500 119.104 2.396 RESID 39 (D): HA 4.450 4.450 4.660 -0.210 RESID 39 (D): C 179.000 179.000 178.200 0.800 RESID 39 (D): CA 57.000 57.000 56.855 0.145 RESID 39 (D): CB 41.200 41.200 41.003 0.197 RESID 39 (D): H 8.350 8.350 8.075 0.275 RESID 40 (F): N 118.800 118.800 120.571 -1.771 RESID 40 (F): HA 4.070 4.070 4.294 -0.224 RESID 40 (F): C 177.500 177.500 176.965 0.535 RESID 40 (F): CA 61.800 61.800 60.749 1.051 RESID 40 (F): CB 38.400 38.400 39.384 -0.984 RESID 40 (F): H 8.600 8.600 8.255 0.345 RESID 41 (L): N 118.900 118.900 119.287 -0.387 RESID 41 (L): HA 3.980 3.980 3.900 0.080 RESID 41 (L): C 179.300 179.300 178.757 0.543 RESID 41 (L): CA 58.400 58.400 58.224 0.176 RESID 41 (L): CB 41.000 41.000 41.176 -0.176 RESID 41 (L): H 7.610 7.610 7.920 -0.310 RESID 42 (D): N 119.600 119.600 120.127 -0.527 RESID 42 (D): HA 4.590 4.590 4.513 0.077 RESID 42 (D): C 179.800 179.800 178.915 0.885 RESID 42 (D): CA 57.600 57.600 57.401 0.199 RESID 42 (D): CB 40.300 40.300 40.764 -0.464 RESID 42 (D): H 7.350 7.350 7.657 -0.307 RESID 43 (I): N 122.500 122.500 120.744 1.756 RESID 43 (I): HA 3.520 3.520 3.711 -0.191 RESID 43 (I): C 177.100 177.100 178.065 -0.965 RESID 43 (I): CA 65.200 65.200 64.948 0.252 RESID 43 (I): CB 37.900 37.900 37.652 0.248 RESID 43 (I): H 8.080 8.080 7.629 0.451 RESID 44 (A): N 122.500 122.500 121.942 0.558 RESID 44 (A): HA 3.860 3.860 3.913 -0.053 RESID 44 (A): C 178.500 178.500 179.322 -0.822 RESID 44 (A): CA 55.700 55.700 54.751 0.949 RESID 44 (A): CB 18.300 18.300 18.056 0.244 RESID 44 (A): H 8.840 8.840 7.987 0.853 RESID 45 (F): N 117.300 117.300 120.256 -2.956 RESID 45 (F): HA 4.500 4.500 4.386 0.114 RESID 45 (F): C 178.300 178.300 176.859 1.441 RESID 45 (F): CA 60.600 60.600 59.824 0.776 RESID 45 (F): CB 38.700 38.700 39.124 -0.424 RESID 45 (F): H 8.100 8.100 8.078 0.022 RESID 46 (A): N 121.500 121.500 122.516 -1.016 RESID 46 (A): HA 4.170 4.170 3.945 0.225 RESID 46 (A): C 181.400 181.400 179.646 1.754 RESID 46 (A): CA 55.000 55.000 54.863 0.137 RESID 46 (A): CB 19.200 19.200 17.968 1.232 RESID 46 (A): H 7.770 7.770 8.025 -0.255 RESID 47 (I): N 122.800 122.800 119.287 3.513 RESID 47 (I): HA 3.780 3.780 3.765 0.015 RESID 47 (I): C 177.000 177.000 177.592 -0.592 RESID 47 (I): CA 66.000 66.000 65.542 0.458 RESID 47 (I): CB 38.000 38.000 37.678 0.322 RESID 47 (I): H 8.970 8.970 8.037 0.933 RESID 48 (D): N 123.700 123.700 120.489 3.211 RESID 48 (D): HA 4.370 4.370 4.433 -0.063 RESID 48 (D): C 180.200 180.200 178.844 1.356 RESID 48 (D): CA 57.700 57.700 57.261 0.439 RESID 48 (D): CB 40.300 40.300 39.990 0.310 RESID 48 (D): H 8.960 8.960 8.033 0.927 RESID 49 (K): N 117.500 117.500 119.513 -2.013 RESID 49 (K): HA 4.020 4.020 3.842 0.178 RESID 49 (K): C 178.800 178.800 178.588 0.212 RESID 49 (K): CA 58.600 58.600 58.866 -0.266 RESID 49 (K): CB 32.600 32.600 32.279 0.321 RESID 49 (K): H 7.600 7.600 7.736 -0.136 RESID 50 (A): N 120.900 120.900 121.126 -0.226 RESID 50 (A): HA 4.030 4.030 4.076 -0.046 RESID 50 (A): C 179.400 179.400 179.189 0.211 RESID 50 (A): CA 54.600 54.600 54.376 0.224 RESID 50 (A): CB 19.100 19.100 18.766 0.334 RESID 50 (A): H 8.150 8.150 7.677 0.473 RESID 51 (F): N 111.500 111.500 114.796 -3.296 RESID 51 (F): HA 4.540 4.540 4.552 -0.012 RESID 51 (F): C 176.200 176.200 175.676 0.524 RESID 51 (F): CA 58.400 58.400 59.070 -0.670 RESID 51 (F): CB 40.500 40.500 39.608 0.893 RESID 51 (F): H 8.630 8.630 8.047 0.583 RESID 52 (G): N 111.900 111.900 107.468 4.432 RESID 52 (G): C 174.900 174.900 174.129 0.771 RESID 52 (G): CA 47.500 47.500 45.452 2.048 RESID 52 (G): H 8.160 8.160 7.857 0.303 RESID 53 (I): N 110.700 110.700 113.473 -2.773 RESID 53 (I): HA 4.670 4.670 4.452 0.218 RESID 53 (I): C 173.500 173.500 173.586 -0.086 RESID 53 (I): CA 58.600 58.600 59.454 -0.854 RESID 53 (I): CB 42.900 42.900 39.542 3.358 RESID 53 (I): H 7.460 7.460 7.459 0.001 RESID 54 (K): N 119.700 119.700 120.496 -0.796 RESID 54 (K): HA 4.610 4.610 4.748 -0.138 RESID 54 (K): C 175.900 175.900 175.126 0.774 RESID 54 (K): CA 53.300 53.300 54.127 -0.827 RESID 54 (K): CB 33.000 33.000 33.406 -0.406 RESID 54 (K): H 7.970 7.970 8.223 -0.253 RESID 55 (L): N 130.500 130.500 127.076 3.424 RESID 55 (L): HA 3.850 3.850 4.362 -0.512 RESID 55 (L): C 177.200 177.200 175.412 1.788 RESID 55 (L): CA 53.300 53.300 52.743 0.557 RESID 55 (L): CB 42.000 42.000 41.656 0.344 RESID 55 (L): H 10.560 10.560 8.400 2.160 RESID 56 (P): HA 4.600 4.600 4.358 0.242 RESID 56 (P): C 174.600 174.600 176.178 -1.578 RESID 56 (P): CA 61.500 61.500 62.010 -0.510 RESID 56 (P): CB 27.400 27.400 29.847 -2.447 RESID 57 (L): N 121.500 121.500 122.046 -0.546 RESID 57 (L): HA 3.410 3.410 3.803 -0.393 RESID 57 (L): C 179.100 179.100 177.728 1.372 RESID 57 (L): CA 58.200 58.200 58.291 -0.090 RESID 57 (L): CB 42.100 42.100 41.612 0.488 RESID 57 (L): H 7.470 7.470 7.785 -0.315 RESID 58 (E): N 119.100 119.100 118.353 0.747 RESID 58 (E): HA 3.980 3.980 4.019 -0.039 RESID 58 (E): C 178.500 178.500 178.387 0.113 RESID 58 (E): CA 59.900 59.900 59.500 0.400 RESID 58 (E): CB 28.700 28.700 28.302 0.398 RESID 58 (E): H 8.840 8.840 8.579 0.261 RESID 59 (K): N 121.900 121.900 121.519 0.381 RESID 59 (K): HA 4.100 4.100 4.106 -0.007 RESID 59 (K): C 178.700 178.700 178.830 -0.130 RESID 59 (K): CA 58.900 58.900 58.900 -0.000 RESID 59 (K): CB 32.200 32.200 31.604 0.596 RESID 59 (K): H 7.420 7.420 8.123 -0.703 RESID 60 (W): N 119.900 119.900 118.601 1.299 RESID 60 (W): HA 4.200 4.200 4.552 -0.352 RESID 60 (W): C 178.300 178.300 179.391 -1.091 RESID 60 (W): CA 57.700 57.700 57.691 0.009 RESID 60 (W): CB 28.600 28.600 28.082 0.518 RESID 60 (W): H 8.120 8.120 8.121 -0.001 RESID 61 (T): N 113.100 113.100 116.493 -3.393 RESID 61 (T): HA 3.870 3.870 4.143 -0.273 RESID 61 (T): C 176.300 176.300 176.816 -0.516 RESID 61 (T): CA 67.100 67.100 67.174 -0.074 RESID 61 (T): CB 68.900 68.900 68.603 0.297 RESID 61 (T): H 8.430 8.430 8.462 -0.032 RESID 62 (Q): N 122.300 122.300 121.595 0.705 RESID 62 (Q): HA 4.040 4.040 4.077 -0.037 RESID 62 (Q): C 177.900 177.900 178.235 -0.335 RESID 62 (Q): CA 59.000 59.000 59.304 -0.305 RESID 62 (Q): CB 28.100 28.100 28.649 -0.549 RESID 62 (Q): H 7.820 7.820 7.984 -0.164 RESID 63 (E): N 119.000 119.000 120.478 -1.478 RESID 63 (E): HA 4.070 4.070 4.076 -0.006 RESID 63 (E): C 180.000 180.000 179.305 0.695 RESID 63 (E): CA 60.200 60.200 59.546 0.654 RESID 63 (E): CB 30.400 30.400 29.802 0.598 RESID 63 (E): H 8.420 8.420 7.995 0.425 RESID 64 (V): N 119.600 119.600 119.495 0.105 RESID 64 (V): HA 4.120 4.120 4.093 0.027 RESID 64 (V): C 180.600 180.600 178.926 1.674 RESID 64 (V): CA 65.400 65.400 66.273 -0.873 RESID 64 (V): CB 31.900 31.900 31.472 0.428 RESID 64 (V): H 8.160 8.160 8.470 -0.310 RESID 65 (N): N 121.600 121.600 118.959 2.641 RESID 65 (N): HA 4.510 4.510 4.535 -0.025 RESID 65 (N): C 177.300 177.300 176.358 0.942 RESID 65 (N): CA 56.300 56.300 56.047 0.253 RESID 65 (N): CB 38.100 38.100 38.538 -0.438 RESID 65 (N): H 8.510 8.510 8.168 0.342 RESID 66 (D): N 117.800 117.800 117.868 -0.068 RESID 66 (D): HA 4.740 4.740 4.849 -0.109 RESID 66 (D): C 177.000 177.000 176.222 0.778 RESID 66 (D): CA 54.800 54.800 53.202 1.598 RESID 66 (D): CB 41.300 41.300 41.437 -0.137 RESID 66 (D): H 8.460 8.460 7.849 0.611 RESID 67 (G): N 108.600 108.600 108.330 0.270 RESID 67 (G): C 174.800 174.800 175.694 -0.894 RESID 67 (G): CA 46.000 46.000 46.530 -0.530 RESID 67 (G): H 8.100 8.100 7.690 0.410 RESID 68 (K): N 118.800 118.800 118.933 -0.133 RESID 68 (K): HA 4.310 4.310 4.348 -0.038 RESID 68 (K): C 175.100 175.100 176.436 -1.336 RESID 68 (K): CA 56.400 56.400 56.802 -0.402 RESID 68 (K): CB 33.500 33.500 33.460 0.040 RESID 68 (K): H 8.410 8.410 8.341 0.069 RESID 69 (A): N 120.400 120.400 121.139 -0.739 RESID 69 (A): HA 4.610 4.610 4.719 -0.109 RESID 69 (A): C 175.900 175.900 175.987 -0.087 RESID 69 (A): CA 50.500 50.500 50.966 -0.466 RESID 69 (A): CB 24.000 24.000 22.041 1.959 RESID 69 (A): H 7.510 7.510 7.707 -0.197 RESID 70 (T): N 109.800 109.800 112.160 -2.360 RESID 70 (T): HA 4.750 4.750 4.685 0.065 RESID 70 (T): C 175.600 175.600 175.881 -0.281 RESID 70 (T): CA 59.600 59.600 60.041 -0.441 RESID 70 (T): CB 70.700 70.700 70.971 -0.271 RESID 70 (T): H 7.960 7.960 8.282 -0.322 RESID 71 (T): N 111.400 111.400 113.964 -2.564 RESID 71 (T): HA 4.110 4.110 4.291 -0.181 RESID 71 (T): C 177.500 177.500 176.629 0.871 RESID 71 (T): CA 65.100 65.100 66.034 -0.934 RESID 71 (T): CB 68.900 68.900 68.717 0.183 RESID 71 (T): H 9.000 9.000 8.662 0.338 RESID 72 (E): N 122.100 122.100 121.372 0.728 RESID 72 (E): HA 3.860 3.860 3.953 -0.093 RESID 72 (E): C 177.500 177.500 178.968 -1.468 RESID 72 (E): CA 59.900 59.900 59.112 0.788 RESID 72 (E): CB 29.000 29.000 28.443 0.557 RESID 72 (E): H 8.820 8.820 8.953 -0.133 RESID 73 (Q): N 116.800 116.800 118.747 -1.947 RESID 73 (Q): HA 3.630 3.630 3.775 -0.145 RESID 73 (Q): C 174.000 174.000 176.976 -2.976 RESID 73 (Q): CA 58.000 58.000 58.088 -0.088 RESID 73 (Q): CB 28.600 28.600 28.440 0.160 RESID 73 (Q): H 7.300 7.300 7.635 -0.335 RESID 74 (Y): N 112.700 112.700 113.014 -0.314 RESID 74 (Y): HA 4.080 4.080 4.050 0.030 RESID 74 (Y): C 173.900 173.900 175.888 -1.988 RESID 74 (Y): CA 56.800 56.800 57.754 -0.954 RESID 74 (Y): CB 40.300 40.300 39.565 0.736 RESID 74 (Y): H 6.310 6.310 7.320 -1.010 RESID 75 (F): N 107.900 107.900 116.962 -9.062 RESID 75 (F): HA 4.660 4.660 4.551 0.109 RESID 75 (F): C 177.900 177.900 174.103 3.797 RESID 75 (F): CA 57.400 57.400 57.781 -0.381 RESID 75 (F): CB 39.700 39.700 38.929 0.771 RESID 75 (F): H 7.760 7.760 7.935 -0.175 RESID 76 (V): N 120.700 120.700 119.632 1.068 RESID 76 (V): HA 4.770 4.770 4.542 0.228 RESID 76 (V): C 180.000 180.000 176.269 3.731 RESID 76 (V): CA 62.900 62.900 60.420 2.480 RESID 76 (V): CB 31.200 31.200 34.407 -3.207 RESID 76 (V): H 7.010 7.010 7.542 -0.532 RESID 77 (L): N 131.600 131.600 127.383 4.217 RESID 77 (L): HA 4.030 4.030 4.176 -0.146 RESID 77 (L): C 179.000 179.000 179.056 -0.056 RESID 77 (L): CA 59.100 59.100 58.554 0.546 RESID 77 (L): CB 41.000 41.000 40.993 0.007 RESID 77 (L): H 8.880 8.880 8.562 0.318 RESID 78 (K): N 116.600 116.600 119.334 -2.734 RESID 78 (K): HA 4.210 4.210 3.935 0.275 RESID 78 (K): C 178.000 178.000 178.335 -0.335 RESID 78 (K): CA 59.100 59.100 59.616 -0.516 RESID 78 (K): CB 31.100 31.100 31.536 -0.436 RESID 78 (K): H 9.540 9.540 8.289 1.251 RESID 79 (N): N 121.400 121.400 119.391 2.009 RESID 79 (N): HA 4.650 4.650 4.412 0.238 RESID 79 (N): C 176.200 176.200 177.549 -1.349 RESID 79 (N): CA 54.600 54.600 56.194 -1.594 RESID 79 (N): CB 37.200 37.200 37.858 -0.658 RESID 79 (N): H 7.350 7.350 7.495 -0.145 RESID 80 (L): N 124.300 124.300 121.647 2.653 RESID 80 (L): HA 4.030 4.030 3.939 0.091 RESID 80 (L): C 178.700 178.700 178.038 0.662 RESID 80 (L): CA 58.800 58.800 58.123 0.677 RESID 80 (L): CB 40.800 40.800 41.692 -0.892 RESID 80 (L): H 8.260 8.260 8.419 -0.159 RESID 81 (A): N 118.100 118.100 120.495 -2.395 RESID 81 (A): HA 3.870 3.870 3.872 -0.002 RESID 81 (A): C 177.600 177.600 179.089 -1.489 RESID 81 (A): CA 55.200 55.200 55.009 0.191 RESID 81 (A): CB 17.300 17.300 18.004 -0.704 RESID 81 (A): H 8.580 8.580 8.038 0.542 RESID 82 (A): N 119.700 119.700 121.061 -1.361 RESID 82 (A): HA 4.210 4.210 4.038 0.172 RESID 82 (A): C 180.700 180.700 179.791 0.909 RESID 82 (A): CA 55.400 55.400 54.962 0.438 RESID 82 (A): CB 17.900 17.900 18.253 -0.353 RESID 82 (A): H 7.230 7.230 7.599 -0.369 RESID 83 (R): N 118.300 118.300 118.472 -0.172 RESID 83 (R): HA 4.340 4.340 4.350 -0.010 RESID 83 (R): C 180.500 180.500 179.215 1.285 RESID 83 (R): CA 58.500 58.500 57.665 0.835 RESID 83 (R): CB 31.900 31.900 29.640 2.260 RESID 83 (R): H 8.520 8.520 7.650 0.870 RESID 84 (I): N 121.300 121.300 120.721 0.579 RESID 84 (I): HA 3.380 3.380 3.527 -0.147 RESID 84 (I): C 177.300 177.300 177.332 -0.032 RESID 84 (I): CA 66.200 66.200 65.846 0.354 RESID 84 (I): CB 37.700 37.700 37.327 0.373 RESID 84 (I): H 8.350 8.350 8.312 0.038 RESID 85 (D): N 120.200 120.200 120.127 0.073 RESID 85 (D): HA 4.410 4.410 4.230 0.180 RESID 85 (D): C 180.200 180.200 178.394 1.806 RESID 85 (D): CA 58.000 58.000 57.756 0.244 RESID 85 (D): CB 39.500 39.500 41.117 -1.617 RESID 85 (D): H 8.330 8.330 7.975 0.355 RESID 86 (E): N 121.100 121.100 119.477 1.623 RESID 86 (E): HA 4.120 4.120 4.108 0.012 RESID 86 (E): C 179.800 179.800 179.216 0.584 RESID 86 (E): CA 59.300 59.300 58.821 0.479 RESID 86 (E): CB 29.500 29.500 29.249 0.251 RESID 86 (E): H 8.060 8.060 7.974 0.086 RESID 87 (L): N 122.700 122.700 120.770 1.930 RESID 87 (L): HA 4.200 4.200 4.046 0.154 RESID 87 (L): C 180.500 180.500 179.201 1.299 RESID 87 (L): CA 58.200 58.200 57.610 0.590 RESID 87 (L): CB 42.100 42.100 41.910 0.190 RESID 87 (L): H 8.090 8.090 7.690 0.400 RESID 88 (V): N 122.800 122.800 119.395 3.405 RESID 88 (V): HA 3.540 3.540 3.574 -0.034 RESID 88 (V): C 179.200 179.200 178.071 1.129 RESID 88 (V): CA 66.800 66.800 66.636 0.164 RESID 88 (V): CB 32.300 32.300 31.490 0.810 RESID 88 (V): H 9.030 9.030 7.876 1.154 RESID 89 (A): N 123.000 123.000 121.468 1.532 RESID 89 (A): HA 4.220 4.220 3.949 0.271 RESID 89 (A): C 180.000 180.000 178.657 1.343 RESID 89 (A): CA 54.700 54.700 54.983 -0.284 RESID 89 (A): CB 18.000 18.000 18.388 -0.388 RESID 89 (A): H 8.180 8.180 7.985 0.195 RESID 90 (A): N 120.100 120.100 120.015 0.085 RESID 90 (A): HA 4.270 4.270 4.121 0.149 RESID 90 (A): C 179.200 179.200 179.355 -0.155 RESID 90 (A): CA 53.900 53.900 54.234 -0.334 RESID 90 (A): CB 18.500 18.500 18.766 -0.266 RESID 90 (A): H 7.850 7.850 7.937 -0.087 RESID 91 (K): N 119.000 119.000 119.028 -0.028 RESID 91 (K): HA 4.190 4.190 4.195 -0.005 RESID 91 (K): C 178.400 178.400 178.704 -0.304 RESID 91 (K): CA 58.500 58.500 57.653 0.847 RESID 91 (K): CB 32.400 32.400 32.741 -0.341 RESID 91 (K): H 7.680 7.680 8.011 -0.331 RESID 92 (G): N 107.100 107.100 106.159 0.941 RESID 92 (G): C 174.700 174.700 173.601 1.099 RESID 92 (G): CA 46.000 46.000 44.309 1.691 RESID 92 (G): H 8.100 8.100 7.701 0.399 RESID 93 (A): N 123.200 123.200 122.047 1.153 RESID 93 (A): HA 4.300 4.300 3.961 0.339 RESID 93 (A): C 178.300 178.300 176.558 1.742 RESID 93 (A): CA 53.100 53.100 52.648 0.452 RESID 93 (A): CB 19.000 19.000 18.161 0.839 RESID 93 (A): H 7.900 7.900 7.540 0.360 RESID 94 (L): N 119.800 119.800 122.978 -3.178 RESID 94 (L): HA 4.270 4.270 4.247 0.023 RESID 94 (L): C 177.900 177.900 177.304 0.596 RESID 94 (L): CA 55.900 55.900 54.442 1.458 RESID 94 (L): CB 42.300 42.300 42.062 0.238 RESID 94 (L): H 7.940 7.940 8.162 -0.222 RESID 95 (E): N 119.900 119.900 122.812 -2.912 RESID 95 (E): HA 4.190 4.190 3.986 0.204 RESID 95 (E): C 176.500 176.500 175.633 0.867 RESID 95 (E): CA 56.900 56.900 57.655 -0.755 RESID 95 (E): CB 30.200 30.200 29.750 0.450 RESID 95 (E): H 8.100 8.100 8.579 -0.479 RESID 96 (H): N 118.900 118.900 116.628 2.272 RESID 96 (H): CA 56.300 56.300 54.389 1.911 RESID 96 (H): CB 30.300 30.300 32.340 -2.040 RESID 96 (H): H 8.190 8.190 7.534 0.656 N HA C CA CB H RESID 3 (S): 1.552 0.293 -1.077 -0.652 0.541 1.250 RESID 4 (T): 1.484 -0.056 -0.595 0.289 -1.470 -0.087 RESID 5 (F): -0.549 -0.409 ----- 0.897 0.080 0.759 RESID 6 (D): 1.117 -0.096 0.591 -0.435 0.564 0.375 RESID 7 (R): -0.162 0.017 0.632 0.922 1.336 0.103 RESID 8 (V): 0.761 -0.281 -0.923 0.511 0.105 0.544 RESID 9 (A): 0.796 -0.244 -0.321 0.634 -0.562 0.505 RESID 10 (T): -2.385 -0.182 -0.905 -0.525 0.423 -0.016 RESID 11 (I): 0.058 0.309 1.902 -0.329 0.896 0.085 RESID 12 (I): 3.285 -0.277 -1.198 1.619 0.324 0.629 RESID 13 (A): -0.334 0.323 0.823 0.406 0.547 0.308 RESID 14 (E): -2.410 0.104 -0.752 -0.503 0.837 0.004 RESID 15 (T): -1.440 -0.037 0.093 0.898 0.315 0.066 RESID 16 (C): -1.572 -0.018 -0.603 0.894 1.946 0.124 RESID 17 (D): -1.145 0.068 -0.165 -0.197 -0.725 -0.200 RESID 18 (I): 2.387 -0.093 0.795 -0.229 1.256 -0.417 RESID 19 (P): ----- -0.263 1.703 0.963 -0.819 ----- RESID 20 (R): 4.704 -0.116 0.399 -0.340 -0.613 0.342 RESID 21 (E): 2.766 0.085 0.063 0.141 -0.440 1.378 RESID 22 (T): 0.107 -0.042 -1.930 0.152 0.711 0.317 RESID 23 (I): -2.484 -0.391 -0.916 2.438 0.246 0.264 RESID 24 (T): -0.117 0.330 0.528 0.445 -0.120 0.368 RESID 25 (P): ----- 0.046 -1.528 0.198 0.149 ----- RESID 26 (E): -4.447 -0.159 1.069 0.612 -0.234 -1.082 RESID 27 (S): 1.750 -0.093 -1.876 2.304 0.113 0.579 RESID 28 (H): 0.875 -0.064 1.930 -0.225 1.857 1.827 RESID 29 (A): -1.631 -0.091 -2.726 0.129 -0.013 0.676 RESID 30 (I): -2.787 0.016 ----- -1.004 0.344 0.462 RESID 31 (D): 1.552 -0.243 -0.059 0.217 -0.772 0.434 RESID 32 (D): -4.822 0.323 -0.530 0.556 -0.051 0.523 RESID 33 (L): -5.655 0.205 0.026 -0.915 -1.401 -0.951 RESID 34 (G): 0.237 ----- -0.230 1.462 ----- -0.348 RESID 35 (I): -0.207 0.014 -0.555 0.605 -0.691 -0.112 RESID 36 (D): -2.581 0.269 0.355 -2.821 1.058 0.113 RESID 37 (S): -3.235 -0.180 0.745 0.272 -0.234 -0.272 RESID 38 (L): 4.751 -0.261 1.816 0.312 -0.275 0.182 RESID 39 (D): 2.396 -0.210 0.800 0.145 0.197 0.275 RESID 40 (F): -1.771 -0.224 0.535 1.051 -0.984 0.345 RESID 41 (L): -0.387 0.080 0.543 0.176 -0.176 -0.310 RESID 42 (D): -0.527 0.077 0.885 0.199 -0.464 -0.307 RESID 43 (I): 1.756 -0.191 -0.965 0.252 0.248 0.451 RESID 44 (A): 0.558 -0.053 -0.822 0.949 0.244 0.853 RESID 45 (F): -2.956 0.114 1.441 0.776 -0.424 0.022 RESID 46 (A): -1.016 0.225 1.754 0.137 1.232 -0.255 RESID 47 (I): 3.513 0.015 -0.592 0.458 0.322 0.933 RESID 48 (D): 3.211 -0.063 1.356 0.439 0.310 0.927 RESID 49 (K): -2.013 0.178 0.212 -0.266 0.321 -0.136 RESID 50 (A): -0.226 -0.046 0.211 0.224 0.334 0.473 RESID 51 (F): -3.296 -0.012 0.524 -0.670 0.893 0.583 RESID 52 (G): 4.432 ----- 0.771 2.048 ----- 0.303 RESID 53 (I): -2.773 0.218 -0.086 -0.854 3.358 0.001 RESID 54 (K): -0.796 -0.138 0.774 -0.827 -0.406 -0.253 RESID 55 (L): 3.424 -0.512 1.788 0.557 0.344 2.160 RESID 56 (P): ----- 0.242 -1.578 -0.510 -2.447 ----- RESID 57 (L): -0.546 -0.393 1.372 -0.090 0.488 -0.315 RESID 58 (E): 0.747 -0.039 0.113 0.400 0.398 0.261 RESID 59 (K): 0.381 -0.007 -0.130 -0.000 0.596 -0.703 RESID 60 (W): 1.299 -0.352 -1.091 0.009 0.518 -0.001 RESID 61 (T): -3.393 -0.273 -0.516 -0.074 0.297 -0.032 RESID 62 (Q): 0.705 -0.037 -0.335 -0.305 -0.549 -0.164 RESID 63 (E): -1.478 -0.006 0.695 0.654 0.598 0.425 RESID 64 (V): 0.105 0.027 1.674 -0.873 0.428 -0.310 RESID 65 (N): 2.641 -0.025 0.942 0.253 -0.438 0.342 RESID 66 (D): -0.068 -0.109 0.778 1.598 -0.137 0.611 RESID 67 (G): 0.270 ----- -0.894 -0.530 ----- 0.410 RESID 68 (K): -0.133 -0.038 -1.336 -0.402 0.040 0.069 RESID 69 (A): -0.739 -0.109 -0.087 -0.466 1.959 -0.197 RESID 70 (T): -2.360 0.065 -0.281 -0.441 -0.271 -0.322 RESID 71 (T): -2.564 -0.181 0.871 -0.934 0.183 0.338 RESID 72 (E): 0.728 -0.093 -1.468 0.788 0.557 -0.133 RESID 73 (Q): -1.947 -0.145 -2.976 -0.088 0.160 -0.335 RESID 74 (Y): -0.314 0.030 -1.988 -0.954 0.736 -1.010 RESID 75 (F): -9.062 0.109 3.797 -0.381 0.771 -0.175 RESID 76 (V): 1.068 0.228 3.731 2.480 -3.207 -0.532 RESID 77 (L): 4.217 -0.146 -0.056 0.546 0.007 0.318 RESID 78 (K): -2.734 0.275 -0.335 -0.516 -0.436 1.251 RESID 79 (N): 2.009 0.238 -1.349 -1.594 -0.658 -0.145 RESID 80 (L): 2.653 0.091 0.662 0.677 -0.892 -0.159 RESID 81 (A): -2.395 -0.002 -1.489 0.191 -0.704 0.542 RESID 82 (A): -1.361 0.172 0.909 0.438 -0.353 -0.369 RESID 83 (R): -0.172 -0.010 1.285 0.835 2.260 0.870 RESID 84 (I): 0.579 -0.147 -0.032 0.354 0.373 0.038 RESID 85 (D): 0.073 0.180 1.806 0.244 -1.617 0.355 RESID 86 (E): 1.623 0.012 0.584 0.479 0.251 0.086 RESID 87 (L): 1.930 0.154 1.299 0.590 0.190 0.400 RESID 88 (V): 3.405 -0.034 1.129 0.164 0.810 1.154 RESID 89 (A): 1.532 0.271 1.343 -0.284 -0.388 0.195 RESID 90 (A): 0.085 0.149 -0.155 -0.334 -0.266 -0.087 RESID 91 (K): -0.028 -0.005 -0.304 0.847 -0.341 -0.331 RESID 92 (G): 0.941 ----- 1.099 1.691 ----- 0.399 RESID 93 (A): 1.153 0.339 1.742 0.452 0.839 0.360 RESID 94 (L): -3.178 0.023 0.596 1.458 0.238 -0.222 RESID 95 (E): -2.912 0.204 0.867 -0.755 0.450 -0.479 RESID 96 (H): 2.272 ----- ----- 1.911 -2.040 0.656 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 91 Average Difference: 0.123 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 98 Average Difference: -0.015 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 92 Average Difference: -0.185 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 95 Average Difference: -0.237 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 0.929 ppm Count: 91 Average Difference: -0.099 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 91 Average Difference: -0.196 +/- 0.548 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.470 0.110 RESID 2 (T): C 174.500 174.500 174.343 0.157 RESID 2 (T): CA 61.700 61.700 61.738 -0.038 RESID 2 (T): CB 70.400 70.400 69.640 0.760 RESID 3 (S): N 120.600 120.600 121.870 -1.270 RESID 3 (S): HA 4.770 4.770 4.586 0.184 RESID 3 (S): C 175.100 175.100 176.167 -1.067 RESID 3 (S): CA 58.300 58.300 58.481 -0.181 RESID 3 (S): CB 65.000 65.000 64.031 0.969 RESID 3 (S): H 9.110 9.110 8.580 0.530 RESID 4 (T): N 120.500 120.500 122.887 -2.387 RESID 4 (T): HA 4.230 4.230 4.175 0.055 RESID 4 (T): C 176.200 176.200 176.488 -0.288 RESID 4 (T): CA 67.700 67.700 66.836 0.864 RESID 4 (T): CB 67.500 67.500 68.903 -1.403 RESID 4 (T): H 8.900 8.900 8.870 0.030 RESID 5 (F): N 121.100 121.100 121.746 -0.646 RESID 5 (F): HA 3.800 3.800 4.202 -0.402 RESID 5 (F): CA 62.700 62.700 61.680 1.020 RESID 5 (F): CB 38.700 38.700 38.696 0.004 RESID 5 (F): H 9.110 9.110 8.337 0.773 RESID 6 (D): N 119.800 119.800 118.759 1.041 RESID 6 (D): HA 3.840 3.840 4.072 -0.232 RESID 6 (D): C 179.200 179.200 178.572 0.628 RESID 6 (D): CA 57.900 57.900 58.534 -0.634 RESID 6 (D): CB 40.900 40.900 40.309 0.591 RESID 6 (D): H 8.110 8.110 7.974 0.136 RESID 7 (R): N 119.100 119.100 119.640 -0.540 RESID 7 (R): HA 4.070 4.070 4.085 -0.015 RESID 7 (R): C 179.400 179.400 178.798 0.602 RESID 7 (R): CA 59.300 59.300 58.572 0.728 RESID 7 (R): CB 31.100 31.100 29.806 1.294 RESID 7 (R): H 8.020 8.020 7.771 0.249 RESID 8 (V): N 120.600 120.600 119.640 0.960 RESID 8 (V): HA 3.510 3.510 3.881 -0.371 RESID 8 (V): C 176.800 176.800 177.888 -1.088 RESID 8 (V): CA 67.000 67.000 65.571 1.429 RESID 8 (V): CB 31.600 31.600 30.847 0.753 RESID 8 (V): H 8.540 8.540 8.290 0.250 RESID 9 (A): N 122.800 122.800 122.119 0.681 RESID 9 (A): HA 3.670 3.670 3.913 -0.243 RESID 9 (A): C 179.000 179.000 179.547 -0.547 RESID 9 (A): CA 55.800 55.800 55.511 0.288 RESID 9 (A): CB 17.200 17.200 17.910 -0.709 RESID 9 (A): H 8.930 8.930 8.309 0.621 RESID 10 (T): N 114.200 114.200 116.315 -2.115 RESID 10 (T): HA 3.800 3.800 3.993 -0.193 RESID 10 (T): C 175.500 175.500 176.409 -0.909 RESID 10 (T): CA 67.400 67.400 67.918 -0.519 RESID 10 (T): CB 68.900 68.900 68.490 0.410 RESID 10 (T): H 7.790 7.790 7.667 0.123 RESID 11 (I): N 122.000 122.000 122.113 -0.113 RESID 11 (I): HA 3.880 3.880 3.577 0.303 RESID 11 (I): C 179.700 179.700 177.969 1.731 RESID 11 (I): CA 65.500 65.500 65.667 -0.167 RESID 11 (I): CB 38.600 38.600 37.706 0.894 RESID 11 (I): H 7.760 7.760 7.570 0.190 RESID 12 (I): N 123.000 123.000 119.746 3.254 RESID 12 (I): HA 3.410 3.410 3.527 -0.117 RESID 12 (I): C 176.800 176.800 178.093 -1.293 RESID 12 (I): CA 67.000 67.000 65.425 1.575 RESID 12 (I): CB 37.900 37.900 37.443 0.457 RESID 12 (I): H 8.760 8.760 8.071 0.689 RESID 13 (A): N 122.500 122.500 122.942 -0.442 RESID 13 (A): HA 4.270 4.270 4.161 0.109 RESID 13 (A): C 180.700 180.700 180.308 0.392 RESID 13 (A): CA 55.900 55.900 55.158 0.742 RESID 13 (A): CB 18.600 18.600 18.310 0.290 RESID 13 (A): H 8.430 8.430 8.072 0.358 RESID 14 (E): N 114.400 114.400 116.396 -1.996 RESID 14 (E): HA 4.190 4.190 4.173 0.017 RESID 14 (E): C 179.100 179.100 178.933 0.167 RESID 14 (E): CA 58.400 58.400 58.113 0.287 RESID 14 (E): CB 30.000 30.000 29.250 0.750 RESID 14 (E): H 8.290 8.290 8.088 0.202 RESID 15 (T): N 115.300 115.300 114.802 0.498 RESID 15 (T): HA 4.080 4.080 4.215 -0.135 RESID 15 (T): C 176.200 176.200 175.882 0.318 RESID 15 (T): CA 66.500 66.500 64.787 1.713 RESID 15 (T): CB 69.400 69.400 69.742 -0.342 RESID 15 (T): H 8.400 8.400 8.052 0.348 RESID 16 (C): N 116.000 116.000 119.991 -3.991 RESID 16 (C): HA 4.570 4.570 4.585 -0.015 RESID 16 (C): C 173.700 173.700 174.284 -0.584 RESID 16 (C): CA 59.200 59.200 58.074 1.126 RESID 16 (C): CB 29.600 29.600 28.701 0.899 RESID 16 (C): H 8.150 8.150 7.979 0.171 RESID 17 (D): N 119.800 119.800 120.701 -0.901 RESID 17 (D): HA 4.410 4.410 4.341 0.069 RESID 17 (D): C 174.700 174.700 174.518 0.182 RESID 17 (D): CA 55.200 55.200 55.159 0.041 RESID 17 (D): CB 38.900 38.900 39.421 -0.521 RESID 17 (D): H 7.730 7.730 7.887 -0.157 RESID 18 (I): N 119.100 119.100 115.086 4.014 RESID 18 (I): HA 4.590 4.590 4.758 -0.168 RESID 18 (I): C 174.200 174.200 173.322 0.878 RESID 18 (I): CA 57.800 57.800 57.924 -0.124 RESID 18 (I): CB 42.000 42.000 41.207 0.793 RESID 18 (I): H 7.420 7.420 7.794 -0.374 RESID 19 (P): HA 4.370 4.370 4.632 -0.262 RESID 19 (P): C 179.400 179.400 176.883 2.517 RESID 19 (P): CA 63.100 63.100 63.105 -0.005 RESID 19 (P): CB 32.100 32.100 32.499 -0.399 RESID 20 (R): N 129.000 129.000 124.498 4.502 RESID 20 (R): HA 3.860 3.860 3.987 -0.127 RESID 20 (R): C 178.500 178.500 178.209 0.291 RESID 20 (R): CA 58.800 58.800 58.374 0.425 RESID 20 (R): CB 29.500 29.500 29.384 0.116 RESID 20 (R): H 9.150 9.150 8.750 0.400 RESID 21 (E): N 117.300 117.300 116.317 0.983 RESID 21 (E): HA 4.300 4.300 4.206 0.094 RESID 21 (E): C 177.200 177.200 177.004 0.196 RESID 21 (E): CA 58.600 58.600 58.140 0.460 RESID 21 (E): CB 28.500 28.500 29.044 -0.544 RESID 21 (E): H 9.830 9.830 8.394 1.436 RESID 22 (T): N 110.100 110.100 111.163 -1.063 RESID 22 (T): HA 4.340 4.340 4.366 -0.026 RESID 22 (T): C 173.000 173.000 174.635 -1.635 RESID 22 (T): CA 62.300 62.300 62.094 0.206 RESID 22 (T): CB 70.000 70.000 69.222 0.778 RESID 22 (T): H 7.780 7.780 7.573 0.207 RESID 23 (I): N 122.500 122.500 124.300 -1.800 RESID 23 (I): HA 4.000 4.000 4.285 -0.285 RESID 23 (I): C 174.700 174.700 175.221 -0.521 RESID 23 (I): CA 62.600 62.600 60.651 1.949 RESID 23 (I): CB 38.500 38.500 38.972 -0.472 RESID 23 (I): H 7.590 7.590 7.340 0.250 RESID 24 (T): N 118.700 118.700 117.766 0.934 RESID 24 (T): HA 5.290 5.290 5.030 0.260 RESID 24 (T): C 174.300 174.300 174.150 0.150 RESID 24 (T): CA 59.000 59.000 58.460 0.540 RESID 24 (T): CB 69.800 69.800 70.001 -0.201 RESID 24 (T): H 8.620 8.620 8.050 0.570 RESID 25 (P): HA 3.770 3.770 3.670 0.100 RESID 25 (P): C 176.200 176.200 177.448 -1.248 RESID 25 (P): CA 64.900 64.900 65.296 -0.396 RESID 25 (P): CB 31.800 31.800 31.382 0.418 RESID 26 (E): N 110.800 110.800 112.194 -1.394 RESID 26 (E): HA 4.170 4.170 4.274 -0.104 RESID 26 (E): C 176.900 176.900 176.023 0.877 RESID 26 (E): CA 56.300 56.300 55.431 0.869 RESID 26 (E): CB 29.500 29.500 28.336 1.164 RESID 26 (E): H 7.380 7.380 8.653 -1.273 RESID 27 (S): N 118.100 118.100 116.995 1.105 RESID 27 (S): HA 4.300 4.300 4.377 -0.077 RESID 27 (S): C 172.100 172.100 174.031 -1.931 RESID 27 (S): CA 61.000 61.000 58.462 2.538 RESID 27 (S): CB 64.200 64.200 64.135 0.065 RESID 27 (S): H 8.050 8.050 7.382 0.668 RESID 28 (H): N 128.100 128.100 128.293 -0.193 RESID 28 (H): HA 4.740 4.740 4.757 -0.017 RESID 28 (H): C 178.200 178.200 176.033 2.167 RESID 28 (H): CA 56.300 56.300 56.514 -0.214 RESID 28 (H): CB 32.600 32.600 30.703 1.897 RESID 28 (H): H 10.680 10.680 8.987 1.693 RESID 29 (A): N 130.100 130.100 131.702 -1.602 RESID 29 (A): HA 3.950 3.950 4.118 -0.168 RESID 29 (A): C 175.700 175.700 178.356 -2.656 RESID 29 (A): CA 55.900 55.900 55.689 0.211 RESID 29 (A): CB 18.800 18.800 19.189 -0.389 RESID 29 (A): H 9.290 9.290 8.599 0.691 RESID 30 (I): N 113.300 113.300 116.532 -3.232 RESID 30 (I): HA 4.210 4.210 3.974 0.236 RESID 30 (I): CA 62.900 62.900 64.242 -1.342 RESID 30 (I): CB 39.100 39.100 38.624 0.475 RESID 30 (I): H 8.550 8.550 7.930 0.620 RESID 31 (D): N 120.600 120.600 119.028 1.572 RESID 31 (D): HA 4.180 4.180 4.419 -0.239 RESID 31 (D): C 177.200 177.200 177.794 -0.594 RESID 31 (D): CA 57.500 57.500 57.514 -0.014 RESID 31 (D): CB 40.000 40.000 40.901 -0.901 RESID 31 (D): H 8.480 8.480 7.893 0.587 RESID 32 (D): N 114.200 114.200 119.775 -5.575 RESID 32 (D): HA 5.060 5.060 4.626 0.434 RESID 32 (D): C 177.500 177.500 178.366 -0.866 RESID 32 (D): CA 56.000 56.000 55.964 0.036 RESID 32 (D): CB 42.200 42.200 41.754 0.446 RESID 32 (D): H 8.460 8.460 8.028 0.432 RESID 33 (L): N 113.800 113.800 118.636 -4.836 RESID 33 (L): HA 4.470 4.470 4.260 0.210 RESID 33 (L): C 177.400 177.400 177.544 -0.144 RESID 33 (L): CA 54.900 54.900 55.832 -0.932 RESID 33 (L): CB 41.200 41.200 42.640 -1.440 RESID 33 (L): H 7.220 7.220 7.689 -0.469 RESID 34 (G): N 107.000 107.000 107.043 -0.043 RESID 34 (G): C 174.500 174.500 174.853 -0.353 RESID 34 (G): CA 46.900 46.900 45.368 1.532 RESID 34 (G): H 7.320 7.320 7.646 -0.326 RESID 35 (I): N 121.100 121.100 121.284 -0.184 RESID 35 (I): HA 4.070 4.070 3.961 0.109 RESID 35 (I): C 175.300 175.300 176.181 -0.881 RESID 35 (I): CA 62.000 62.000 61.866 0.134 RESID 35 (I): CB 37.600 37.600 37.960 -0.360 RESID 35 (I): H 7.880 7.880 7.622 0.258 RESID 36 (D): N 127.300 127.300 128.719 -1.419 RESID 36 (D): HA 4.810 4.810 4.523 0.287 RESID 36 (D): C 177.100 177.100 176.967 0.133 RESID 36 (D): CA 52.600 52.600 54.463 -1.863 RESID 36 (D): CB 42.600 42.600 42.530 0.070 RESID 36 (D): H 8.790 8.790 8.466 0.324 RESID 37 (S): N 114.200 114.200 121.355 -7.155 RESID 37 (S): HA 4.070 4.070 4.200 -0.130 RESID 37 (S): C 176.900 176.900 176.301 0.599 RESID 37 (S): CA 62.100 62.100 61.182 0.918 RESID 37 (S): CB 62.800 62.800 63.392 -0.591 RESID 37 (S): H 8.370 8.370 8.712 -0.342 RESID 38 (L): N 122.800 122.800 121.655 1.145 RESID 38 (L): HA 4.230 4.230 4.097 0.133 RESID 38 (L): C 180.100 180.100 178.761 1.339 RESID 38 (L): CA 57.800 57.800 57.626 0.174 RESID 38 (L): CB 41.000 41.000 41.603 -0.603 RESID 38 (L): H 7.970 7.970 7.908 0.062 RESID 39 (D): N 121.500 121.500 119.482 2.018 RESID 39 (D): HA 4.450 4.450 4.554 -0.104 RESID 39 (D): C 179.000 179.000 178.976 0.024 RESID 39 (D): CA 57.000 57.000 57.529 -0.529 RESID 39 (D): CB 41.200 41.200 40.768 0.432 RESID 39 (D): H 8.350 8.350 7.891 0.459 RESID 40 (F): N 118.800 118.800 121.469 -2.669 RESID 40 (F): HA 4.070 4.070 4.387 -0.317 RESID 40 (F): C 177.500 177.500 176.884 0.616 RESID 40 (F): CA 61.800 61.800 61.430 0.370 RESID 40 (F): CB 38.400 38.400 39.505 -1.105 RESID 40 (F): H 8.600 8.600 8.182 0.418 RESID 41 (L): N 118.900 118.900 119.774 -0.874 RESID 41 (L): HA 3.980 3.980 3.871 0.109 RESID 41 (L): C 179.300 179.300 178.844 0.456 RESID 41 (L): CA 58.400 58.400 58.122 0.278 RESID 41 (L): CB 41.000 41.000 41.203 -0.203 RESID 41 (L): H 7.610 7.610 7.729 -0.119 RESID 42 (D): N 119.600 119.600 120.295 -0.695 RESID 42 (D): HA 4.590 4.590 4.415 0.175 RESID 42 (D): C 179.800 179.800 178.915 0.885 RESID 42 (D): CA 57.600 57.600 58.339 -0.739 RESID 42 (D): CB 40.300 40.300 40.629 -0.329 RESID 42 (D): H 7.350 7.350 7.770 -0.420 RESID 43 (I): N 122.500 122.500 119.963 2.537 RESID 43 (I): HA 3.520 3.520 3.679 -0.159 RESID 43 (I): C 177.100 177.100 177.716 -0.616 RESID 43 (I): CA 65.200 65.200 64.945 0.255 RESID 43 (I): CB 37.900 37.900 37.817 0.083 RESID 43 (I): H 8.080 8.080 7.700 0.380 RESID 44 (A): N 122.500 122.500 122.506 -0.006 RESID 44 (A): HA 3.860 3.860 3.955 -0.095 RESID 44 (A): C 178.500 178.500 179.244 -0.744 RESID 44 (A): CA 55.700 55.700 54.946 0.754 RESID 44 (A): CB 18.300 18.300 17.877 0.423 RESID 44 (A): H 8.840 8.840 8.013 0.827 RESID 45 (F): N 117.300 117.300 120.582 -3.282 RESID 45 (F): HA 4.500 4.500 4.311 0.189 RESID 45 (F): C 178.300 178.300 177.111 1.189 RESID 45 (F): CA 60.600 60.600 60.781 -0.181 RESID 45 (F): CB 38.700 38.700 38.983 -0.283 RESID 45 (F): H 8.100 8.100 8.057 0.043 RESID 46 (A): N 121.500 121.500 121.889 -0.389 RESID 46 (A): HA 4.170 4.170 3.895 0.275 RESID 46 (A): C 181.400 181.400 179.684 1.716 RESID 46 (A): CA 55.000 55.000 54.768 0.232 RESID 46 (A): CB 19.200 19.200 18.065 1.135 RESID 46 (A): H 7.770 7.770 7.707 0.063 RESID 47 (I): N 122.800 122.800 119.647 3.153 RESID 47 (I): HA 3.780 3.780 3.696 0.084 RESID 47 (I): C 177.000 177.000 177.599 -0.599 RESID 47 (I): CA 66.000 66.000 65.633 0.367 RESID 47 (I): CB 38.000 38.000 37.739 0.262 RESID 47 (I): H 8.970 8.970 7.946 1.024 RESID 48 (D): N 123.700 123.700 120.473 3.227 RESID 48 (D): HA 4.370 4.370 4.355 0.015 RESID 48 (D): C 180.200 180.200 178.964 1.236 RESID 48 (D): CA 57.700 57.700 57.720 -0.020 RESID 48 (D): CB 40.300 40.300 40.072 0.228 RESID 48 (D): H 8.960 8.960 8.306 0.654 RESID 49 (K): N 117.500 117.500 118.944 -1.444 RESID 49 (K): HA 4.020 4.020 3.912 0.108 RESID 49 (K): C 178.800 178.800 178.819 -0.019 RESID 49 (K): CA 58.600 58.600 58.900 -0.300 RESID 49 (K): CB 32.600 32.600 32.202 0.398 RESID 49 (K): H 7.600 7.600 7.444 0.156 RESID 50 (A): N 120.900 120.900 121.143 -0.243 RESID 50 (A): HA 4.030 4.030 4.035 -0.005 RESID 50 (A): C 179.400 179.400 179.373 0.027 RESID 50 (A): CA 54.600 54.600 54.312 0.288 RESID 50 (A): CB 19.100 19.100 18.562 0.538 RESID 50 (A): H 8.150 8.150 7.529 0.621 RESID 51 (F): N 111.500 111.500 114.677 -3.177 RESID 51 (F): HA 4.540 4.540 4.449 0.091 RESID 51 (F): C 176.200 176.200 175.630 0.570 RESID 51 (F): CA 58.400 58.400 58.344 0.056 RESID 51 (F): CB 40.500 40.500 39.839 0.661 RESID 51 (F): H 8.630 8.630 7.934 0.696 RESID 52 (G): N 111.900 111.900 107.693 4.207 RESID 52 (G): C 174.900 174.900 174.124 0.776 RESID 52 (G): CA 47.500 47.500 45.553 1.946 RESID 52 (G): H 8.160 8.160 7.704 0.456 RESID 53 (I): N 110.700 110.700 113.912 -3.212 RESID 53 (I): HA 4.670 4.670 4.544 0.126 RESID 53 (I): C 173.500 173.500 173.819 -0.319 RESID 53 (I): CA 58.600 58.600 59.019 -0.419 RESID 53 (I): CB 42.900 42.900 40.233 2.667 RESID 53 (I): H 7.460 7.460 7.746 -0.286 RESID 54 (K): N 119.700 119.700 120.990 -1.290 RESID 54 (K): HA 4.610 4.610 4.589 0.021 RESID 54 (K): C 175.900 175.900 175.603 0.297 RESID 54 (K): CA 53.300 53.300 55.114 -1.814 RESID 54 (K): CB 33.000 33.000 34.186 -1.186 RESID 54 (K): H 7.970 7.970 8.247 -0.277 RESID 55 (L): N 130.500 130.500 127.668 2.832 RESID 55 (L): HA 3.850 3.850 4.184 -0.334 RESID 55 (L): C 177.200 177.200 175.748 1.452 RESID 55 (L): CA 53.300 53.300 52.910 0.390 RESID 55 (L): CB 42.000 42.000 41.474 0.526 RESID 55 (L): H 10.560 10.560 8.606 1.954 RESID 56 (P): HA 4.600 4.600 4.144 0.456 RESID 56 (P): C 174.600 174.600 176.017 -1.417 RESID 56 (P): CA 61.500 61.500 62.206 -0.706 RESID 56 (P): CB 27.400 27.400 29.678 -2.278 RESID 57 (L): N 121.500 121.500 122.360 -0.860 RESID 57 (L): HA 3.410 3.410 3.740 -0.330 RESID 57 (L): C 179.100 179.100 177.834 1.266 RESID 57 (L): CA 58.200 58.200 57.940 0.260 RESID 57 (L): CB 42.100 42.100 41.830 0.270 RESID 57 (L): H 7.470 7.470 7.731 -0.261 RESID 58 (E): N 119.100 119.100 117.545 1.555 RESID 58 (E): HA 3.980 3.980 3.921 0.059 RESID 58 (E): C 178.500 178.500 178.669 -0.169 RESID 58 (E): CA 59.900 59.900 59.280 0.620 RESID 58 (E): CB 28.700 28.700 28.499 0.201 RESID 58 (E): H 8.840 8.840 8.651 0.189 RESID 59 (K): N 121.900 121.900 121.086 0.814 RESID 59 (K): HA 4.100 4.100 4.129 -0.029 RESID 59 (K): C 178.700 178.700 178.688 0.012 RESID 59 (K): CA 58.900 58.900 59.007 -0.106 RESID 59 (K): CB 32.200 32.200 32.235 -0.035 RESID 59 (K): H 7.420 7.420 7.247 0.173 RESID 60 (W): N 119.900 119.900 119.279 0.621 RESID 60 (W): HA 4.200 4.200 4.490 -0.290 RESID 60 (W): C 178.300 178.300 179.622 -1.322 RESID 60 (W): CA 57.700 57.700 57.665 0.035 RESID 60 (W): CB 28.600 28.600 28.202 0.398 RESID 60 (W): H 8.120 8.120 8.299 -0.179 RESID 61 (T): N 113.100 113.100 115.326 -2.226 RESID 61 (T): HA 3.870 3.870 4.158 -0.288 RESID 61 (T): C 176.300 176.300 177.094 -0.794 RESID 61 (T): CA 67.100 67.100 67.245 -0.145 RESID 61 (T): CB 68.900 68.900 68.354 0.546 RESID 61 (T): H 8.430 8.430 8.362 0.068 RESID 62 (Q): N 122.300 122.300 121.853 0.447 RESID 62 (Q): HA 4.040 4.040 4.103 -0.063 RESID 62 (Q): C 177.900 177.900 178.141 -0.241 RESID 62 (Q): CA 59.000 59.000 59.299 -0.299 RESID 62 (Q): CB 28.100 28.100 28.539 -0.439 RESID 62 (Q): H 7.820 7.820 7.746 0.074 RESID 63 (E): N 119.000 119.000 120.386 -1.386 RESID 63 (E): HA 4.070 4.070 4.095 -0.025 RESID 63 (E): C 180.000 180.000 179.189 0.811 RESID 63 (E): CA 60.200 60.200 59.700 0.500 RESID 63 (E): CB 30.400 30.400 29.871 0.529 RESID 63 (E): H 8.420 8.420 8.353 0.067 RESID 64 (V): N 119.600 119.600 119.492 0.108 RESID 64 (V): HA 4.120 4.120 4.161 -0.041 RESID 64 (V): C 180.600 180.600 178.835 1.765 RESID 64 (V): CA 65.400 65.400 66.363 -0.963 RESID 64 (V): CB 31.900 31.900 31.714 0.186 RESID 64 (V): H 8.160 8.160 8.081 0.079 RESID 65 (N): N 121.600 121.600 119.487 2.113 RESID 65 (N): HA 4.510 4.510 4.491 0.019 RESID 65 (N): C 177.300 177.300 177.000 0.300 RESID 65 (N): CA 56.300 56.300 55.797 0.503 RESID 65 (N): CB 38.100 38.100 38.073 0.027 RESID 65 (N): H 8.510 8.510 8.087 0.423 RESID 66 (D): N 117.800 117.800 117.234 0.566 RESID 66 (D): HA 4.740 4.740 4.698 0.042 RESID 66 (D): C 177.000 177.000 177.116 -0.116 RESID 66 (D): CA 54.800 54.800 54.524 0.276 RESID 66 (D): CB 41.300 41.300 40.837 0.463 RESID 66 (D): H 8.460 8.460 8.079 0.381 RESID 67 (G): N 108.600 108.600 108.041 0.559 RESID 67 (G): C 174.800 174.800 175.372 -0.572 RESID 67 (G): CA 46.000 46.000 45.838 0.162 RESID 67 (G): H 8.100 8.100 7.603 0.497 RESID 68 (K): N 118.800 118.800 119.203 -0.403 RESID 68 (K): HA 4.310 4.310 4.234 0.076 RESID 68 (K): C 175.100 175.100 176.566 -1.466 RESID 68 (K): CA 56.400 56.400 57.426 -1.026 RESID 68 (K): CB 33.500 33.500 33.433 0.067 RESID 68 (K): H 8.410 8.410 8.455 -0.045 RESID 69 (A): N 120.400 120.400 120.381 0.019 RESID 69 (A): HA 4.610 4.610 4.852 -0.242 RESID 69 (A): C 175.900 175.900 175.694 0.206 RESID 69 (A): CA 50.500 50.500 51.117 -0.617 RESID 69 (A): CB 24.000 24.000 22.415 1.585 RESID 69 (A): H 7.510 7.510 7.666 -0.156 RESID 70 (T): N 109.800 109.800 116.095 -6.295 RESID 70 (T): HA 4.750 4.750 4.591 0.159 RESID 70 (T): C 175.600 175.600 175.821 -0.221 RESID 70 (T): CA 59.600 59.600 61.341 -1.741 RESID 70 (T): CB 70.700 70.700 70.386 0.314 RESID 70 (T): H 7.960 7.960 8.669 -0.709 RESID 71 (T): N 111.400 111.400 118.519 -7.119 RESID 71 (T): HA 4.110 4.110 4.185 -0.075 RESID 71 (T): C 177.500 177.500 176.647 0.853 RESID 71 (T): CA 65.100 65.100 66.864 -1.764 RESID 71 (T): CB 68.900 68.900 68.356 0.545 RESID 71 (T): H 9.000 9.000 8.649 0.351 RESID 72 (E): N 122.100 122.100 120.984 1.116 RESID 72 (E): HA 3.860 3.860 4.077 -0.217 RESID 72 (E): C 177.500 177.500 178.925 -1.425 RESID 72 (E): CA 59.900 59.900 60.246 -0.346 RESID 72 (E): CB 29.000 29.000 29.116 -0.115 RESID 72 (E): H 8.820 8.820 8.982 -0.162 RESID 73 (Q): N 116.800 116.800 115.481 1.319 RESID 73 (Q): HA 3.630 3.630 3.841 -0.211 RESID 73 (Q): C 174.000 174.000 177.630 -3.630 RESID 73 (Q): CA 58.000 58.000 57.844 0.156 RESID 73 (Q): CB 28.600 28.600 28.585 0.015 RESID 73 (Q): H 7.300 7.300 7.640 -0.340 RESID 74 (Y): N 112.700 112.700 114.097 -1.397 RESID 74 (Y): HA 4.080 4.080 4.078 0.002 RESID 74 (Y): C 173.900 173.900 175.538 -1.638 RESID 74 (Y): CA 56.800 56.800 57.106 -0.306 RESID 74 (Y): CB 40.300 40.300 39.873 0.427 RESID 74 (Y): H 6.310 6.310 7.375 -1.065 RESID 75 (F): N 107.900 107.900 117.163 -9.263 RESID 75 (F): HA 4.660 4.660 4.658 0.002 RESID 75 (F): C 177.900 177.900 174.230 3.670 RESID 75 (F): CA 57.400 57.400 58.158 -0.758 RESID 75 (F): CB 39.700 39.700 39.636 0.064 RESID 75 (F): H 7.760 7.760 7.988 -0.228 RESID 76 (V): N 120.700 120.700 119.926 0.774 RESID 76 (V): HA 4.770 4.770 4.339 0.431 RESID 76 (V): C 180.000 180.000 176.413 3.587 RESID 76 (V): CA 62.900 62.900 61.350 1.550 RESID 76 (V): CB 31.200 31.200 33.671 -2.471 RESID 76 (V): H 7.010 7.010 7.575 -0.565 RESID 77 (L): N 131.600 131.600 127.962 3.638 RESID 77 (L): HA 4.030 4.030 4.122 -0.092 RESID 77 (L): C 179.000 179.000 179.103 -0.103 RESID 77 (L): CA 59.100 59.100 58.985 0.115 RESID 77 (L): CB 41.000 41.000 41.043 -0.043 RESID 77 (L): H 8.880 8.880 8.932 -0.052 RESID 78 (K): N 116.600 116.600 118.756 -2.156 RESID 78 (K): HA 4.210 4.210 3.905 0.305 RESID 78 (K): C 178.000 178.000 178.980 -0.980 RESID 78 (K): CA 59.100 59.100 59.447 -0.347 RESID 78 (K): CB 31.100 31.100 31.598 -0.498 RESID 78 (K): H 9.540 9.540 8.324 1.216 RESID 79 (N): N 121.400 121.400 119.179 2.221 RESID 79 (N): HA 4.650 4.650 4.502 0.148 RESID 79 (N): C 176.200 176.200 177.499 -1.299 RESID 79 (N): CA 54.600 54.600 55.264 -0.664 RESID 79 (N): CB 37.200 37.200 38.106 -0.906 RESID 79 (N): H 7.350 7.350 7.858 -0.508 RESID 80 (L): N 124.300 124.300 122.388 1.912 RESID 80 (L): HA 4.030 4.030 3.979 0.051 RESID 80 (L): C 178.700 178.700 178.137 0.563 RESID 80 (L): CA 58.800 58.800 57.909 0.891 RESID 80 (L): CB 40.800 40.800 41.566 -0.766 RESID 80 (L): H 8.260 8.260 8.559 -0.299 RESID 81 (A): N 118.100 118.100 120.419 -2.319 RESID 81 (A): HA 3.870 3.870 3.882 -0.012 RESID 81 (A): C 177.600 177.600 179.096 -1.496 RESID 81 (A): CA 55.200 55.200 54.991 0.209 RESID 81 (A): CB 17.300 17.300 18.017 -0.717 RESID 81 (A): H 8.580 8.580 8.197 0.383 RESID 82 (A): N 119.700 119.700 121.780 -2.080 RESID 82 (A): HA 4.210 4.210 3.922 0.288 RESID 82 (A): C 180.700 180.700 179.322 1.378 RESID 82 (A): CA 55.400 55.400 54.717 0.683 RESID 82 (A): CB 17.900 17.900 18.410 -0.510 RESID 82 (A): H 7.230 7.230 7.682 -0.452 RESID 83 (R): N 118.300 118.300 118.756 -0.456 RESID 83 (R): HA 4.340 4.340 4.302 0.038 RESID 83 (R): C 180.500 180.500 179.352 1.148 RESID 83 (R): CA 58.500 58.500 58.227 0.273 RESID 83 (R): CB 31.900 31.900 29.618 2.282 RESID 83 (R): H 8.520 8.520 7.912 0.608 RESID 84 (I): N 121.300 121.300 119.814 1.486 RESID 84 (I): HA 3.380 3.380 3.560 -0.180 RESID 84 (I): C 177.300 177.300 177.507 -0.207 RESID 84 (I): CA 66.200 66.200 65.637 0.563 RESID 84 (I): CB 37.700 37.700 37.337 0.362 RESID 84 (I): H 8.350 8.350 8.271 0.079 RESID 85 (D): N 120.200 120.200 119.914 0.286 RESID 85 (D): HA 4.410 4.410 4.240 0.170 RESID 85 (D): C 180.200 180.200 178.633 1.567 RESID 85 (D): CA 58.000 58.000 57.526 0.474 RESID 85 (D): CB 39.500 39.500 40.924 -1.424 RESID 85 (D): H 8.330 8.330 7.978 0.352 RESID 86 (E): N 121.100 121.100 119.766 1.334 RESID 86 (E): HA 4.120 4.120 4.059 0.061 RESID 86 (E): C 179.800 179.800 179.351 0.449 RESID 86 (E): CA 59.300 59.300 59.196 0.104 RESID 86 (E): CB 29.500 29.500 29.760 -0.260 RESID 86 (E): H 8.060 8.060 7.942 0.118 RESID 87 (L): N 122.700 122.700 120.115 2.585 RESID 87 (L): HA 4.200 4.200 4.052 0.148 RESID 87 (L): C 180.500 180.500 179.206 1.294 RESID 87 (L): CA 58.200 58.200 57.717 0.483 RESID 87 (L): CB 42.100 42.100 41.778 0.322 RESID 87 (L): H 8.090 8.090 7.703 0.387 RESID 88 (V): N 122.800 122.800 119.143 3.657 RESID 88 (V): HA 3.540 3.540 3.623 -0.083 RESID 88 (V): C 179.200 179.200 177.986 1.214 RESID 88 (V): CA 66.800 66.800 66.445 0.355 RESID 88 (V): CB 32.300 32.300 31.571 0.729 RESID 88 (V): H 9.030 9.030 8.211 0.819 RESID 89 (A): N 123.000 123.000 121.814 1.186 RESID 89 (A): HA 4.220 4.220 4.055 0.165 RESID 89 (A): C 180.000 180.000 179.368 0.632 RESID 89 (A): CA 54.700 54.700 55.121 -0.421 RESID 89 (A): CB 18.000 18.000 18.068 -0.068 RESID 89 (A): H 8.180 8.180 7.952 0.228 RESID 90 (A): N 120.100 120.100 120.956 -0.856 RESID 90 (A): HA 4.270 4.270 4.115 0.155 RESID 90 (A): C 179.200 179.200 179.096 0.104 RESID 90 (A): CA 53.900 53.900 54.543 -0.643 RESID 90 (A): CB 18.500 18.500 18.678 -0.178 RESID 90 (A): H 7.850 7.850 8.200 -0.350 RESID 91 (K): N 119.000 119.000 118.523 0.477 RESID 91 (K): HA 4.190 4.190 4.292 -0.102 RESID 91 (K): C 178.400 178.400 178.617 -0.217 RESID 91 (K): CA 58.500 58.500 57.262 1.238 RESID 91 (K): CB 32.400 32.400 32.894 -0.494 RESID 91 (K): H 7.680 7.680 7.854 -0.174 RESID 92 (G): N 107.100 107.100 107.473 -0.373 RESID 92 (G): C 174.700 174.700 174.022 0.678 RESID 92 (G): CA 46.000 46.000 44.504 1.496 RESID 92 (G): H 8.100 8.100 7.786 0.314 RESID 93 (A): N 123.200 123.200 122.691 0.509 RESID 93 (A): HA 4.300 4.300 3.968 0.332 RESID 93 (A): C 178.300 178.300 177.149 1.151 RESID 93 (A): CA 53.100 53.100 52.476 0.624 RESID 93 (A): CB 19.000 19.000 18.120 0.880 RESID 93 (A): H 7.900 7.900 7.796 0.104 RESID 94 (L): N 119.800 119.800 125.019 -5.219 RESID 94 (L): HA 4.270 4.270 4.165 0.105 RESID 94 (L): C 177.900 177.900 177.912 -0.012 RESID 94 (L): CA 55.900 55.900 55.231 0.669 RESID 94 (L): CB 42.300 42.300 40.578 1.722 RESID 94 (L): H 7.940 7.940 8.730 -0.790 RESID 95 (E): N 119.900 119.900 123.050 -3.150 RESID 95 (E): HA 4.190 4.190 4.160 0.030 RESID 95 (E): C 176.500 176.500 176.511 -0.011 RESID 95 (E): CA 56.900 56.900 57.949 -1.049 RESID 95 (E): CB 30.200 30.200 29.943 0.257 RESID 95 (E): H 8.100 8.100 8.401 -0.301 RESID 96 (H): N 118.900 118.900 117.989 0.911 RESID 96 (H): CA 56.300 56.300 54.748 1.552 RESID 96 (H): CB 30.300 30.300 30.402 -0.102 RESID 96 (H): H 8.190 8.190 7.861 0.329 N HA C CA CB H RESID 3 (S): -1.270 0.184 -1.067 -0.181 0.969 0.530 RESID 4 (T): -2.387 0.055 -0.288 0.864 -1.403 0.030 RESID 5 (F): -0.646 -0.402 ----- 1.020 0.004 0.773 RESID 6 (D): 1.041 -0.232 0.628 -0.634 0.591 0.136 RESID 7 (R): -0.540 -0.015 0.602 0.728 1.294 0.249 RESID 8 (V): 0.960 -0.371 -1.088 1.429 0.753 0.250 RESID 9 (A): 0.681 -0.243 -0.547 0.288 -0.709 0.621 RESID 10 (T): -2.115 -0.193 -0.909 -0.519 0.410 0.123 RESID 11 (I): -0.113 0.303 1.731 -0.167 0.894 0.190 RESID 12 (I): 3.254 -0.117 -1.293 1.575 0.457 0.689 RESID 13 (A): -0.442 0.109 0.392 0.742 0.290 0.358 RESID 14 (E): -1.996 0.017 0.167 0.287 0.750 0.202 RESID 15 (T): 0.498 -0.135 0.318 1.713 -0.342 0.348 RESID 16 (C): -3.991 -0.015 -0.584 1.126 0.899 0.171 RESID 17 (D): -0.901 0.069 0.182 0.041 -0.521 -0.157 RESID 18 (I): 4.014 -0.168 0.878 -0.124 0.793 -0.374 RESID 19 (P): ----- -0.262 2.517 -0.005 -0.399 ----- RESID 20 (R): 4.502 -0.127 0.291 0.425 0.116 0.400 RESID 21 (E): 0.983 0.094 0.196 0.460 -0.544 1.436 RESID 22 (T): -1.063 -0.026 -1.635 0.206 0.778 0.207 RESID 23 (I): -1.800 -0.285 -0.521 1.949 -0.472 0.250 RESID 24 (T): 0.934 0.260 0.150 0.540 -0.201 0.570 RESID 25 (P): ----- 0.100 -1.248 -0.396 0.418 ----- RESID 26 (E): -1.394 -0.104 0.877 0.869 1.164 -1.273 RESID 27 (S): 1.105 -0.077 -1.931 2.538 0.065 0.668 RESID 28 (H): -0.193 -0.017 2.167 -0.214 1.897 1.693 RESID 29 (A): -1.602 -0.168 -2.656 0.211 -0.389 0.691 RESID 30 (I): -3.232 0.236 ----- -1.342 0.475 0.620 RESID 31 (D): 1.572 -0.239 -0.594 -0.014 -0.901 0.587 RESID 32 (D): -5.575 0.434 -0.866 0.036 0.446 0.432 RESID 33 (L): -4.836 0.210 -0.144 -0.932 -1.440 -0.469 RESID 34 (G): -0.043 ----- -0.353 1.532 ----- -0.326 RESID 35 (I): -0.184 0.109 -0.881 0.134 -0.360 0.258 RESID 36 (D): -1.419 0.287 0.133 -1.863 0.070 0.324 RESID 37 (S): -7.155 -0.130 0.599 0.918 -0.591 -0.342 RESID 38 (L): 1.145 0.133 1.339 0.174 -0.603 0.062 RESID 39 (D): 2.018 -0.104 0.024 -0.529 0.432 0.459 RESID 40 (F): -2.669 -0.317 0.616 0.370 -1.105 0.418 RESID 41 (L): -0.874 0.109 0.456 0.278 -0.203 -0.119 RESID 42 (D): -0.695 0.175 0.885 -0.739 -0.329 -0.420 RESID 43 (I): 2.537 -0.159 -0.616 0.255 0.083 0.380 RESID 44 (A): -0.006 -0.095 -0.744 0.754 0.423 0.827 RESID 45 (F): -3.282 0.189 1.189 -0.181 -0.283 0.043 RESID 46 (A): -0.389 0.275 1.716 0.232 1.135 0.063 RESID 47 (I): 3.153 0.084 -0.599 0.367 0.262 1.024 RESID 48 (D): 3.227 0.015 1.236 -0.020 0.228 0.654 RESID 49 (K): -1.444 0.108 -0.019 -0.300 0.398 0.156 RESID 50 (A): -0.243 -0.005 0.027 0.288 0.538 0.621 RESID 51 (F): -3.177 0.091 0.570 0.056 0.661 0.696 RESID 52 (G): 4.207 ----- 0.776 1.946 ----- 0.456 RESID 53 (I): -3.212 0.126 -0.319 -0.419 2.667 -0.286 RESID 54 (K): -1.290 0.021 0.297 -1.814 -1.186 -0.277 RESID 55 (L): 2.832 -0.334 1.452 0.390 0.526 1.954 RESID 56 (P): ----- 0.456 -1.417 -0.706 -2.278 ----- RESID 57 (L): -0.860 -0.330 1.266 0.260 0.270 -0.261 RESID 58 (E): 1.555 0.059 -0.169 0.620 0.201 0.189 RESID 59 (K): 0.814 -0.029 0.012 -0.106 -0.035 0.173 RESID 60 (W): 0.621 -0.290 -1.322 0.035 0.398 -0.179 RESID 61 (T): -2.226 -0.288 -0.794 -0.145 0.546 0.068 RESID 62 (Q): 0.447 -0.063 -0.241 -0.299 -0.439 0.074 RESID 63 (E): -1.386 -0.025 0.811 0.500 0.529 0.067 RESID 64 (V): 0.108 -0.041 1.765 -0.963 0.186 0.079 RESID 65 (N): 2.113 0.019 0.300 0.503 0.027 0.423 RESID 66 (D): 0.566 0.042 -0.116 0.276 0.463 0.381 RESID 67 (G): 0.559 ----- -0.572 0.162 ----- 0.497 RESID 68 (K): -0.403 0.076 -1.466 -1.026 0.067 -0.045 RESID 69 (A): 0.019 -0.242 0.206 -0.617 1.585 -0.156 RESID 70 (T): -6.295 0.159 -0.221 -1.741 0.314 -0.709 RESID 71 (T): -7.119 -0.075 0.853 -1.764 0.545 0.351 RESID 72 (E): 1.116 -0.217 -1.425 -0.346 -0.115 -0.162 RESID 73 (Q): 1.319 -0.211 -3.630 0.156 0.015 -0.340 RESID 74 (Y): -1.397 0.002 -1.638 -0.306 0.427 -1.065 RESID 75 (F): -9.263 0.002 3.670 -0.758 0.064 -0.228 RESID 76 (V): 0.774 0.431 3.587 1.550 -2.471 -0.565 RESID 77 (L): 3.638 -0.092 -0.103 0.115 -0.043 -0.052 RESID 78 (K): -2.156 0.305 -0.980 -0.347 -0.498 1.216 RESID 79 (N): 2.221 0.148 -1.299 -0.664 -0.906 -0.508 RESID 80 (L): 1.912 0.051 0.563 0.891 -0.766 -0.299 RESID 81 (A): -2.319 -0.012 -1.496 0.209 -0.717 0.383 RESID 82 (A): -2.080 0.288 1.378 0.683 -0.510 -0.452 RESID 83 (R): -0.456 0.038 1.148 0.273 2.282 0.608 RESID 84 (I): 1.486 -0.180 -0.207 0.563 0.362 0.079 RESID 85 (D): 0.286 0.170 1.567 0.474 -1.424 0.352 RESID 86 (E): 1.334 0.061 0.449 0.104 -0.260 0.118 RESID 87 (L): 2.585 0.148 1.294 0.483 0.322 0.387 RESID 88 (V): 3.657 -0.083 1.214 0.355 0.729 0.819 RESID 89 (A): 1.186 0.165 0.632 -0.421 -0.068 0.228 RESID 90 (A): -0.856 0.155 0.104 -0.643 -0.178 -0.350 RESID 91 (K): 0.477 -0.102 -0.217 1.238 -0.494 -0.174 RESID 92 (G): -0.373 ----- 0.678 1.496 ----- 0.314 RESID 93 (A): 0.509 0.332 1.151 0.624 0.880 0.104 RESID 94 (L): -5.219 0.105 -0.012 0.669 1.722 -0.790 RESID 95 (E): -3.150 0.030 -0.011 -1.049 0.257 -0.301 RESID 96 (H): 0.911 ----- ----- 1.552 -0.102 0.329 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 91 Average Difference: 0.405 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 98 Average Difference: -0.031 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 92 Average Difference: -0.098 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 0.848 ppm Count: 95 Average Difference: -0.171 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 0.840 ppm Count: 91 Average Difference: -0.116 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 91 Average Difference: -0.189 +/- 0.521 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.476 0.104 RESID 2 (T): C 174.500 174.500 174.155 0.345 RESID 2 (T): CA 61.700 61.700 61.524 0.176 RESID 2 (T): CB 70.400 70.400 68.687 1.713 RESID 3 (S): N 120.600 120.600 122.953 -2.353 RESID 3 (S): HA 4.770 4.770 4.537 0.233 RESID 3 (S): C 175.100 175.100 176.054 -0.954 RESID 3 (S): CA 58.300 58.300 58.604 -0.304 RESID 3 (S): CB 65.000 65.000 64.519 0.481 RESID 3 (S): H 9.110 9.110 8.259 0.851 RESID 4 (T): N 120.500 120.500 119.157 1.343 RESID 4 (T): HA 4.230 4.230 4.235 -0.005 RESID 4 (T): C 176.200 176.200 176.561 -0.361 RESID 4 (T): CA 67.700 67.700 67.122 0.578 RESID 4 (T): CB 67.500 67.500 68.928 -1.428 RESID 4 (T): H 8.900 8.900 8.957 -0.057 RESID 5 (F): N 121.100 121.100 121.394 -0.294 RESID 5 (F): HA 3.800 3.800 4.222 -0.422 RESID 5 (F): CA 62.700 62.700 61.549 1.151 RESID 5 (F): CB 38.700 38.700 38.882 -0.182 RESID 5 (F): H 9.110 9.110 8.119 0.991 RESID 6 (D): N 119.800 119.800 118.700 1.100 RESID 6 (D): HA 3.840 3.840 3.933 -0.093 RESID 6 (D): C 179.200 179.200 178.290 0.910 RESID 6 (D): CA 57.900 57.900 57.834 0.066 RESID 6 (D): CB 40.900 40.900 40.464 0.436 RESID 6 (D): H 8.110 8.110 8.419 -0.309 RESID 7 (R): N 119.100 119.100 119.517 -0.417 RESID 7 (R): HA 4.070 4.070 4.070 0.000 RESID 7 (R): C 179.400 179.400 178.872 0.528 RESID 7 (R): CA 59.300 59.300 58.703 0.597 RESID 7 (R): CB 31.100 31.100 29.794 1.306 RESID 7 (R): H 8.020 8.020 8.165 -0.145 RESID 8 (V): N 120.600 120.600 119.560 1.040 RESID 8 (V): HA 3.510 3.510 3.781 -0.271 RESID 8 (V): C 176.800 176.800 177.719 -0.919 RESID 8 (V): CA 67.000 67.000 66.263 0.737 RESID 8 (V): CB 31.600 31.600 31.474 0.126 RESID 8 (V): H 8.540 8.540 7.636 0.904 RESID 9 (A): N 122.800 122.800 122.323 0.477 RESID 9 (A): HA 3.670 3.670 3.838 -0.168 RESID 9 (A): C 179.000 179.000 179.555 -0.555 RESID 9 (A): CA 55.800 55.800 55.470 0.330 RESID 9 (A): CB 17.200 17.200 17.762 -0.562 RESID 9 (A): H 8.930 8.930 8.337 0.593 RESID 10 (T): N 114.200 114.200 115.536 -1.336 RESID 10 (T): HA 3.800 3.800 3.993 -0.193 RESID 10 (T): C 175.500 175.500 176.499 -0.999 RESID 10 (T): CA 67.400 67.400 67.149 0.251 RESID 10 (T): CB 68.900 68.900 68.650 0.250 RESID 10 (T): H 7.790 7.790 7.439 0.351 RESID 11 (I): N 122.000 122.000 122.875 -0.875 RESID 11 (I): HA 3.880 3.880 3.667 0.213 RESID 11 (I): C 179.700 179.700 178.611 1.089 RESID 11 (I): CA 65.500 65.500 65.522 -0.022 RESID 11 (I): CB 38.600 38.600 37.810 0.790 RESID 11 (I): H 7.760 7.760 7.890 -0.130 RESID 12 (I): N 123.000 123.000 119.168 3.832 RESID 12 (I): HA 3.410 3.410 3.688 -0.278 RESID 12 (I): C 176.800 176.800 177.858 -1.058 RESID 12 (I): CA 67.000 67.000 65.320 1.680 RESID 12 (I): CB 37.900 37.900 37.468 0.432 RESID 12 (I): H 8.760 8.760 8.205 0.555 RESID 13 (A): N 122.500 122.500 122.902 -0.402 RESID 13 (A): HA 4.270 4.270 4.117 0.153 RESID 13 (A): C 180.700 180.700 180.256 0.444 RESID 13 (A): CA 55.900 55.900 55.050 0.850 RESID 13 (A): CB 18.600 18.600 18.202 0.398 RESID 13 (A): H 8.430 8.430 7.729 0.701 RESID 14 (E): N 114.400 114.400 116.998 -2.598 RESID 14 (E): HA 4.190 4.190 4.076 0.114 RESID 14 (E): C 179.100 179.100 179.134 -0.034 RESID 14 (E): CA 58.400 58.400 58.928 -0.528 RESID 14 (E): CB 30.000 30.000 29.599 0.401 RESID 14 (E): H 8.290 8.290 8.092 0.198 RESID 15 (T): N 115.300 115.300 115.426 -0.126 RESID 15 (T): HA 4.080 4.080 4.172 -0.092 RESID 15 (T): C 176.200 176.200 175.915 0.285 RESID 15 (T): CA 66.500 66.500 65.448 1.052 RESID 15 (T): CB 69.400 69.400 69.340 0.060 RESID 15 (T): H 8.400 8.400 8.097 0.303 RESID 16 (C): N 116.000 116.000 118.582 -2.582 RESID 16 (C): HA 4.570 4.570 4.629 -0.059 RESID 16 (C): C 173.700 173.700 173.733 -0.033 RESID 16 (C): CA 59.200 59.200 57.833 1.367 RESID 16 (C): CB 29.600 29.600 27.691 1.909 RESID 16 (C): H 8.150 8.150 8.005 0.145 RESID 17 (D): N 119.800 119.800 119.121 0.679 RESID 17 (D): HA 4.410 4.410 4.366 0.044 RESID 17 (D): C 174.700 174.700 175.001 -0.301 RESID 17 (D): CA 55.200 55.200 55.699 -0.499 RESID 17 (D): CB 38.900 38.900 38.565 0.335 RESID 17 (D): H 7.730 7.730 8.189 -0.459 RESID 18 (I): N 119.100 119.100 113.598 5.502 RESID 18 (I): HA 4.590 4.590 4.719 -0.129 RESID 18 (I): C 174.200 174.200 173.374 0.826 RESID 18 (I): CA 57.800 57.800 57.756 0.044 RESID 18 (I): CB 42.000 42.000 40.463 1.537 RESID 18 (I): H 7.420 7.420 7.718 -0.298 RESID 19 (P): HA 4.370 4.370 4.510 -0.140 RESID 19 (P): C 179.400 179.400 177.232 2.168 RESID 19 (P): CA 63.100 63.100 62.828 0.272 RESID 19 (P): CB 32.100 32.100 32.072 0.028 RESID 20 (R): N 129.000 129.000 126.152 2.848 RESID 20 (R): HA 3.860 3.860 3.908 -0.048 RESID 20 (R): C 178.500 178.500 177.992 0.508 RESID 20 (R): CA 58.800 58.800 59.440 -0.640 RESID 20 (R): CB 29.500 29.500 30.047 -0.547 RESID 20 (R): H 9.150 9.150 8.814 0.336 RESID 21 (E): N 117.300 117.300 114.056 3.244 RESID 21 (E): HA 4.300 4.300 4.228 0.072 RESID 21 (E): C 177.200 177.200 177.130 0.070 RESID 21 (E): CA 58.600 58.600 58.193 0.407 RESID 21 (E): CB 28.500 28.500 28.514 -0.014 RESID 21 (E): H 9.830 9.830 8.548 1.282 RESID 22 (T): N 110.100 110.100 111.490 -1.390 RESID 22 (T): HA 4.340 4.340 4.338 0.002 RESID 22 (T): C 173.000 173.000 175.128 -2.128 RESID 22 (T): CA 62.300 62.300 62.464 -0.164 RESID 22 (T): CB 70.000 70.000 69.218 0.782 RESID 22 (T): H 7.780 7.780 7.550 0.230 RESID 23 (I): N 122.500 122.500 124.795 -2.295 RESID 23 (I): HA 4.000 4.000 4.179 -0.179 RESID 23 (I): C 174.700 174.700 175.431 -0.731 RESID 23 (I): CA 62.600 62.600 60.988 1.612 RESID 23 (I): CB 38.500 38.500 38.479 0.021 RESID 23 (I): H 7.590 7.590 7.421 0.169 RESID 24 (T): N 118.700 118.700 117.617 1.083 RESID 24 (T): HA 5.290 5.290 5.056 0.234 RESID 24 (T): C 174.300 174.300 173.553 0.747 RESID 24 (T): CA 59.000 59.000 58.330 0.670 RESID 24 (T): CB 69.800 69.800 70.694 -0.893 RESID 24 (T): H 8.620 8.620 8.004 0.616 RESID 25 (P): HA 3.770 3.770 3.770 0.000 RESID 25 (P): C 176.200 176.200 177.640 -1.440 RESID 25 (P): CA 64.900 64.900 64.889 0.011 RESID 25 (P): CB 31.800 31.800 31.640 0.160 RESID 26 (E): N 110.800 110.800 112.595 -1.795 RESID 26 (E): HA 4.170 4.170 4.267 -0.097 RESID 26 (E): C 176.900 176.900 175.998 0.902 RESID 26 (E): CA 56.300 56.300 55.454 0.846 RESID 26 (E): CB 29.500 29.500 29.326 0.174 RESID 26 (E): H 7.380 7.380 8.555 -1.175 RESID 27 (S): N 118.100 118.100 116.842 1.258 RESID 27 (S): HA 4.300 4.300 4.462 -0.162 RESID 27 (S): C 172.100 172.100 174.040 -1.940 RESID 27 (S): CA 61.000 61.000 57.915 3.085 RESID 27 (S): CB 64.200 64.200 64.460 -0.260 RESID 27 (S): H 8.050 8.050 7.502 0.548 RESID 28 (H): N 128.100 128.100 126.688 1.412 RESID 28 (H): HA 4.740 4.740 4.774 -0.034 RESID 28 (H): C 178.200 178.200 176.211 1.989 RESID 28 (H): CA 56.300 56.300 56.593 -0.293 RESID 28 (H): CB 32.600 32.600 30.952 1.648 RESID 28 (H): H 10.680 10.680 8.885 1.795 RESID 29 (A): N 130.100 130.100 131.285 -1.185 RESID 29 (A): HA 3.950 3.950 4.018 -0.068 RESID 29 (A): C 175.700 175.700 178.011 -2.311 RESID 29 (A): CA 55.900 55.900 55.246 0.654 RESID 29 (A): CB 18.800 18.800 18.709 0.090 RESID 29 (A): H 9.290 9.290 8.400 0.890 RESID 30 (I): N 113.300 113.300 115.593 -2.293 RESID 30 (I): HA 4.210 4.210 4.398 -0.188 RESID 30 (I): CA 62.900 62.900 63.287 -0.387 RESID 30 (I): CB 39.100 39.100 38.929 0.171 RESID 30 (I): H 8.550 8.550 7.649 0.901 RESID 31 (D): N 120.600 120.600 119.063 1.537 RESID 31 (D): HA 4.180 4.180 4.323 -0.143 RESID 31 (D): C 177.200 177.200 177.748 -0.548 RESID 31 (D): CA 57.500 57.500 57.046 0.454 RESID 31 (D): CB 40.000 40.000 41.083 -1.083 RESID 31 (D): H 8.480 8.480 8.457 0.023 RESID 32 (D): N 114.200 114.200 118.486 -4.286 RESID 32 (D): HA 5.060 5.060 4.647 0.413 RESID 32 (D): C 177.500 177.500 178.097 -0.597 RESID 32 (D): CA 56.000 56.000 55.938 0.062 RESID 32 (D): CB 42.200 42.200 42.093 0.107 RESID 32 (D): H 8.460 8.460 8.161 0.299 RESID 33 (L): N 113.800 113.800 118.082 -4.282 RESID 33 (L): HA 4.470 4.470 4.264 0.206 RESID 33 (L): C 177.400 177.400 177.717 -0.317 RESID 33 (L): CA 54.900 54.900 55.334 -0.434 RESID 33 (L): CB 41.200 41.200 42.480 -1.280 RESID 33 (L): H 7.220 7.220 7.696 -0.476 RESID 34 (G): N 107.000 107.000 107.717 -0.717 RESID 34 (G): C 174.500 174.500 174.430 0.070 RESID 34 (G): CA 46.900 46.900 45.394 1.506 RESID 34 (G): H 7.320 7.320 7.670 -0.350 RESID 35 (I): N 121.100 121.100 120.585 0.515 RESID 35 (I): HA 4.070 4.070 4.251 -0.181 RESID 35 (I): C 175.300 175.300 175.238 0.062 RESID 35 (I): CA 62.000 62.000 60.220 1.780 RESID 35 (I): CB 37.600 37.600 38.942 -1.342 RESID 35 (I): H 7.880 7.880 7.482 0.398 RESID 36 (D): N 127.300 127.300 128.606 -1.306 RESID 36 (D): HA 4.810 4.810 4.542 0.268 RESID 36 (D): C 177.100 177.100 177.092 0.008 RESID 36 (D): CA 52.600 52.600 54.513 -1.913 RESID 36 (D): CB 42.600 42.600 42.925 -0.325 RESID 36 (D): H 8.790 8.790 8.625 0.165 RESID 37 (S): N 114.200 114.200 117.498 -3.298 RESID 37 (S): HA 4.070 4.070 4.361 -0.291 RESID 37 (S): C 176.900 176.900 176.506 0.394 RESID 37 (S): CA 62.100 62.100 61.480 0.620 RESID 37 (S): CB 62.800 62.800 63.143 -0.343 RESID 37 (S): H 8.370 8.370 8.704 -0.334 RESID 38 (L): N 122.800 122.800 121.516 1.284 RESID 38 (L): HA 4.230 4.230 4.069 0.161 RESID 38 (L): C 180.100 180.100 178.365 1.735 RESID 38 (L): CA 57.800 57.800 58.172 -0.372 RESID 38 (L): CB 41.000 41.000 41.326 -0.326 RESID 38 (L): H 7.970 7.970 8.096 -0.126 RESID 39 (D): N 121.500 121.500 119.454 2.046 RESID 39 (D): HA 4.450 4.450 4.543 -0.093 RESID 39 (D): C 179.000 179.000 179.082 -0.082 RESID 39 (D): CA 57.000 57.000 57.517 -0.518 RESID 39 (D): CB 41.200 41.200 40.595 0.605 RESID 39 (D): H 8.350 8.350 7.688 0.662 RESID 40 (F): N 118.800 118.800 121.190 -2.390 RESID 40 (F): HA 4.070 4.070 4.319 -0.249 RESID 40 (F): C 177.500 177.500 177.024 0.476 RESID 40 (F): CA 61.800 61.800 60.376 1.424 RESID 40 (F): CB 38.400 38.400 39.212 -0.812 RESID 40 (F): H 8.600 8.600 8.208 0.392 RESID 41 (L): N 118.900 118.900 120.491 -1.591 RESID 41 (L): HA 3.980 3.980 3.716 0.264 RESID 41 (L): C 179.300 179.300 178.732 0.568 RESID 41 (L): CA 58.400 58.400 58.248 0.152 RESID 41 (L): CB 41.000 41.000 41.240 -0.240 RESID 41 (L): H 7.610 7.610 7.839 -0.229 RESID 42 (D): N 119.600 119.600 119.974 -0.374 RESID 42 (D): HA 4.590 4.590 4.396 0.194 RESID 42 (D): C 179.800 179.800 178.974 0.826 RESID 42 (D): CA 57.600 57.600 58.274 -0.674 RESID 42 (D): CB 40.300 40.300 40.599 -0.299 RESID 42 (D): H 7.350 7.350 7.676 -0.326 RESID 43 (I): N 122.500 122.500 120.056 2.444 RESID 43 (I): HA 3.520 3.520 3.748 -0.228 RESID 43 (I): C 177.100 177.100 177.878 -0.778 RESID 43 (I): CA 65.200 65.200 65.009 0.191 RESID 43 (I): CB 37.900 37.900 37.978 -0.078 RESID 43 (I): H 8.080 8.080 7.761 0.319 RESID 44 (A): N 122.500 122.500 122.302 0.198 RESID 44 (A): HA 3.860 3.860 3.938 -0.078 RESID 44 (A): C 178.500 178.500 179.303 -0.803 RESID 44 (A): CA 55.700 55.700 54.715 0.985 RESID 44 (A): CB 18.300 18.300 17.881 0.419 RESID 44 (A): H 8.840 8.840 7.802 1.038 RESID 45 (F): N 117.300 117.300 119.976 -2.676 RESID 45 (F): HA 4.500 4.500 4.479 0.021 RESID 45 (F): C 178.300 178.300 176.977 1.323 RESID 45 (F): CA 60.600 60.600 59.623 0.977 RESID 45 (F): CB 38.700 38.700 39.106 -0.406 RESID 45 (F): H 8.100 8.100 8.224 -0.124 RESID 46 (A): N 121.500 121.500 122.767 -1.267 RESID 46 (A): HA 4.170 4.170 3.971 0.199 RESID 46 (A): C 181.400 181.400 179.664 1.736 RESID 46 (A): CA 55.000 55.000 55.024 -0.024 RESID 46 (A): CB 19.200 19.200 18.037 1.163 RESID 46 (A): H 7.770 7.770 7.824 -0.054 RESID 47 (I): N 122.800 122.800 118.924 3.876 RESID 47 (I): HA 3.780 3.780 3.703 0.077 RESID 47 (I): C 177.000 177.000 177.509 -0.509 RESID 47 (I): CA 66.000 66.000 65.461 0.539 RESID 47 (I): CB 38.000 38.000 37.618 0.382 RESID 47 (I): H 8.970 8.970 8.019 0.951 RESID 48 (D): N 123.700 123.700 120.937 2.763 RESID 48 (D): HA 4.370 4.370 4.402 -0.032 RESID 48 (D): C 180.200 180.200 178.752 1.448 RESID 48 (D): CA 57.700 57.700 57.420 0.280 RESID 48 (D): CB 40.300 40.300 39.850 0.450 RESID 48 (D): H 8.960 8.960 8.079 0.881 RESID 49 (K): N 117.500 117.500 118.928 -1.428 RESID 49 (K): HA 4.020 4.020 3.998 0.022 RESID 49 (K): C 178.800 178.800 178.430 0.370 RESID 49 (K): CA 58.600 58.600 58.277 0.323 RESID 49 (K): CB 32.600 32.600 31.935 0.665 RESID 49 (K): H 7.600 7.600 7.366 0.234 RESID 50 (A): N 120.900 120.900 121.405 -0.505 RESID 50 (A): HA 4.030 4.030 4.040 -0.010 RESID 50 (A): C 179.400 179.400 179.319 0.081 RESID 50 (A): CA 54.600 54.600 54.413 0.187 RESID 50 (A): CB 19.100 19.100 18.615 0.485 RESID 50 (A): H 8.150 8.150 7.677 0.473 RESID 51 (F): N 111.500 111.500 114.953 -3.453 RESID 51 (F): HA 4.540 4.540 4.615 -0.075 RESID 51 (F): C 176.200 176.200 176.382 -0.182 RESID 51 (F): CA 58.400 58.400 59.020 -0.620 RESID 51 (F): CB 40.500 40.500 39.620 0.880 RESID 51 (F): H 8.630 8.630 8.175 0.455 RESID 52 (G): N 111.900 111.900 108.198 3.702 RESID 52 (G): C 174.900 174.900 174.482 0.418 RESID 52 (G): CA 47.500 47.500 45.528 1.972 RESID 52 (G): H 8.160 8.160 7.968 0.192 RESID 53 (I): N 110.700 110.700 114.863 -4.163 RESID 53 (I): HA 4.670 4.670 4.432 0.238 RESID 53 (I): C 173.500 173.500 174.025 -0.525 RESID 53 (I): CA 58.600 58.600 58.919 -0.319 RESID 53 (I): CB 42.900 42.900 40.186 2.714 RESID 53 (I): H 7.460 7.460 7.638 -0.178 RESID 54 (K): N 119.700 119.700 120.664 -0.964 RESID 54 (K): HA 4.610 4.610 4.580 0.030 RESID 54 (K): C 175.900 175.900 175.191 0.709 RESID 54 (K): CA 53.300 53.300 55.117 -1.817 RESID 54 (K): CB 33.000 33.000 34.196 -1.196 RESID 54 (K): H 7.970 7.970 8.242 -0.272 RESID 55 (L): N 130.500 130.500 127.917 2.583 RESID 55 (L): HA 3.850 3.850 4.454 -0.604 RESID 55 (L): C 177.200 177.200 175.512 1.688 RESID 55 (L): CA 53.300 53.300 51.728 1.572 RESID 55 (L): CB 42.000 42.000 41.729 0.271 RESID 55 (L): H 10.560 10.560 8.519 2.041 RESID 56 (P): HA 4.600 4.600 4.282 0.318 RESID 56 (P): C 174.600 174.600 176.065 -1.465 RESID 56 (P): CA 61.500 61.500 62.340 -0.841 RESID 56 (P): CB 27.400 27.400 30.028 -2.628 RESID 57 (L): N 121.500 121.500 121.079 0.421 RESID 57 (L): HA 3.410 3.410 3.441 -0.031 RESID 57 (L): C 179.100 179.100 177.650 1.450 RESID 57 (L): CA 58.200 58.200 57.682 0.518 RESID 57 (L): CB 42.100 42.100 41.345 0.755 RESID 57 (L): H 7.470 7.470 7.791 -0.321 RESID 58 (E): N 119.100 119.100 117.674 1.426 RESID 58 (E): HA 3.980 3.980 3.957 0.023 RESID 58 (E): C 178.500 178.500 178.712 -0.212 RESID 58 (E): CA 59.900 59.900 59.258 0.642 RESID 58 (E): CB 28.700 28.700 28.250 0.450 RESID 58 (E): H 8.840 8.840 8.646 0.194 RESID 59 (K): N 121.900 121.900 120.022 1.878 RESID 59 (K): HA 4.100 4.100 4.224 -0.124 RESID 59 (K): C 178.700 178.700 178.797 -0.097 RESID 59 (K): CA 58.900 58.900 58.558 0.342 RESID 59 (K): CB 32.200 32.200 32.622 -0.422 RESID 59 (K): H 7.420 7.420 7.326 0.094 RESID 60 (W): N 119.900 119.900 120.137 -0.237 RESID 60 (W): HA 4.200 4.200 4.540 -0.340 RESID 60 (W): C 178.300 178.300 179.217 -0.917 RESID 60 (W): CA 57.700 57.700 57.087 0.613 RESID 60 (W): CB 28.600 28.600 28.168 0.432 RESID 60 (W): H 8.120 8.120 8.062 0.059 RESID 61 (T): N 113.100 113.100 115.177 -2.077 RESID 61 (T): HA 3.870 3.870 4.467 -0.597 RESID 61 (T): C 176.300 176.300 176.966 -0.666 RESID 61 (T): CA 67.100 67.100 66.972 0.128 RESID 61 (T): CB 68.900 68.900 68.309 0.591 RESID 61 (T): H 8.430 8.430 8.506 -0.076 RESID 62 (Q): N 122.300 122.300 121.610 0.690 RESID 62 (Q): HA 4.040 4.040 4.167 -0.127 RESID 62 (Q): C 177.900 177.900 178.209 -0.309 RESID 62 (Q): CA 59.000 59.000 58.675 0.325 RESID 62 (Q): CB 28.100 28.100 28.116 -0.015 RESID 62 (Q): H 7.820 7.820 7.766 0.054 RESID 63 (E): N 119.000 119.000 120.277 -1.277 RESID 63 (E): HA 4.070 4.070 4.070 -0.000 RESID 63 (E): C 180.000 180.000 179.362 0.638 RESID 63 (E): CA 60.200 60.200 59.603 0.597 RESID 63 (E): CB 30.400 30.400 29.805 0.595 RESID 63 (E): H 8.420 8.420 8.173 0.247 RESID 64 (V): N 119.600 119.600 118.568 1.032 RESID 64 (V): HA 4.120 4.120 4.089 0.031 RESID 64 (V): C 180.600 180.600 178.945 1.655 RESID 64 (V): CA 65.400 65.400 66.553 -1.153 RESID 64 (V): CB 31.900 31.900 31.926 -0.026 RESID 64 (V): H 8.160 8.160 8.132 0.028 RESID 65 (N): N 121.600 121.600 118.880 2.720 RESID 65 (N): HA 4.510 4.510 4.545 -0.035 RESID 65 (N): C 177.300 177.300 176.315 0.985 RESID 65 (N): CA 56.300 56.300 55.907 0.393 RESID 65 (N): CB 38.100 38.100 38.586 -0.486 RESID 65 (N): H 8.510 8.510 7.991 0.519 RESID 66 (D): N 117.800 117.800 117.619 0.181 RESID 66 (D): HA 4.740 4.740 4.786 -0.046 RESID 66 (D): C 177.000 177.000 176.195 0.805 RESID 66 (D): CA 54.800 54.800 53.644 1.156 RESID 66 (D): CB 41.300 41.300 41.435 -0.135 RESID 66 (D): H 8.460 8.460 7.917 0.543 RESID 67 (G): N 108.600 108.600 107.834 0.766 RESID 67 (G): C 174.800 174.800 175.703 -0.903 RESID 67 (G): CA 46.000 46.000 46.373 -0.373 RESID 67 (G): H 8.100 8.100 7.614 0.486 RESID 68 (K): N 118.800 118.800 118.598 0.202 RESID 68 (K): HA 4.310 4.310 4.228 0.082 RESID 68 (K): C 175.100 175.100 176.727 -1.627 RESID 68 (K): CA 56.400 56.400 57.154 -0.754 RESID 68 (K): CB 33.500 33.500 33.153 0.347 RESID 68 (K): H 8.410 8.410 8.356 0.054 RESID 69 (A): N 120.400 120.400 120.020 0.380 RESID 69 (A): HA 4.610 4.610 4.891 -0.281 RESID 69 (A): C 175.900 175.900 176.306 -0.406 RESID 69 (A): CA 50.500 50.500 51.072 -0.572 RESID 69 (A): CB 24.000 24.000 22.424 1.576 RESID 69 (A): H 7.510 7.510 7.476 0.034 RESID 70 (T): N 109.800 109.800 115.447 -5.647 RESID 70 (T): HA 4.750 4.750 4.665 0.085 RESID 70 (T): C 175.600 175.600 174.929 0.671 RESID 70 (T): CA 59.600 59.600 60.759 -1.159 RESID 70 (T): CB 70.700 70.700 70.844 -0.144 RESID 70 (T): H 7.960 7.960 8.819 -0.859 RESID 71 (T): N 111.400 111.400 114.474 -3.074 RESID 71 (T): HA 4.110 4.110 4.425 -0.315 RESID 71 (T): C 177.500 177.500 174.356 3.144 RESID 71 (T): CA 65.100 65.100 63.950 1.150 RESID 71 (T): CB 68.900 68.900 67.254 1.646 RESID 71 (T): H 9.000 9.000 8.621 0.379 RESID 72 (E): N 122.100 122.100 125.078 -2.978 RESID 72 (E): HA 3.860 3.860 4.544 -0.684 RESID 72 (E): C 177.500 177.500 176.165 1.335 RESID 72 (E): CA 59.900 59.900 57.825 2.075 RESID 72 (E): CB 29.000 29.000 29.976 -0.976 RESID 72 (E): H 8.820 8.820 8.667 0.153 RESID 73 (Q): N 116.800 116.800 118.711 -1.911 RESID 73 (Q): HA 3.630 3.630 3.846 -0.216 RESID 73 (Q): C 174.000 174.000 176.864 -2.864 RESID 73 (Q): CA 58.000 58.000 58.483 -0.482 RESID 73 (Q): CB 28.600 28.600 28.971 -0.371 RESID 73 (Q): H 7.300 7.300 7.866 -0.566 RESID 74 (Y): N 112.700 112.700 112.650 0.050 RESID 74 (Y): HA 4.080 4.080 4.214 -0.134 RESID 74 (Y): C 173.900 173.900 175.150 -1.250 RESID 74 (Y): CA 56.800 56.800 57.917 -1.117 RESID 74 (Y): CB 40.300 40.300 39.664 0.636 RESID 74 (Y): H 6.310 6.310 7.814 -1.504 RESID 75 (F): N 107.900 107.900 116.992 -9.092 RESID 75 (F): HA 4.660 4.660 4.507 0.153 RESID 75 (F): C 177.900 177.900 174.204 3.696 RESID 75 (F): CA 57.400 57.400 57.719 -0.319 RESID 75 (F): CB 39.700 39.700 39.684 0.015 RESID 75 (F): H 7.760 7.760 7.468 0.292 RESID 76 (V): N 120.700 120.700 119.566 1.134 RESID 76 (V): HA 4.770 4.770 4.492 0.278 RESID 76 (V): C 180.000 180.000 176.352 3.648 RESID 76 (V): CA 62.900 62.900 60.842 2.058 RESID 76 (V): CB 31.200 31.200 34.079 -2.879 RESID 76 (V): H 7.010 7.010 7.707 -0.697 RESID 77 (L): N 131.600 131.600 127.818 3.782 RESID 77 (L): HA 4.030 4.030 4.146 -0.116 RESID 77 (L): C 179.000 179.000 179.015 -0.015 RESID 77 (L): CA 59.100 59.100 58.898 0.202 RESID 77 (L): CB 41.000 41.000 41.013 -0.013 RESID 77 (L): H 8.880 8.880 8.718 0.162 RESID 78 (K): N 116.600 116.600 118.919 -2.319 RESID 78 (K): HA 4.210 4.210 3.982 0.228 RESID 78 (K): C 178.000 178.000 178.630 -0.630 RESID 78 (K): CA 59.100 59.100 59.555 -0.455 RESID 78 (K): CB 31.100 31.100 31.618 -0.518 RESID 78 (K): H 9.540 9.540 8.236 1.304 RESID 79 (N): N 121.400 121.400 119.502 1.898 RESID 79 (N): HA 4.650 4.650 4.456 0.194 RESID 79 (N): C 176.200 176.200 177.524 -1.324 RESID 79 (N): CA 54.600 54.600 55.823 -1.223 RESID 79 (N): CB 37.200 37.200 37.749 -0.549 RESID 79 (N): H 7.350 7.350 7.526 -0.176 RESID 80 (L): N 124.300 124.300 122.268 2.032 RESID 80 (L): HA 4.030 4.030 4.125 -0.095 RESID 80 (L): C 178.700 178.700 178.096 0.604 RESID 80 (L): CA 58.800 58.800 58.368 0.432 RESID 80 (L): CB 40.800 40.800 41.813 -1.013 RESID 80 (L): H 8.260 8.260 8.466 -0.206 RESID 81 (A): N 118.100 118.100 120.174 -2.074 RESID 81 (A): HA 3.870 3.870 3.970 -0.100 RESID 81 (A): C 177.600 177.600 179.205 -1.605 RESID 81 (A): CA 55.200 55.200 54.932 0.268 RESID 81 (A): CB 17.300 17.300 18.098 -0.798 RESID 81 (A): H 8.580 8.580 8.140 0.440 RESID 82 (A): N 119.700 119.700 121.726 -2.026 RESID 82 (A): HA 4.210 4.210 4.057 0.153 RESID 82 (A): C 180.700 180.700 179.708 0.992 RESID 82 (A): CA 55.400 55.400 54.960 0.440 RESID 82 (A): CB 17.900 17.900 18.163 -0.263 RESID 82 (A): H 7.230 7.230 7.687 -0.457 RESID 83 (R): N 118.300 118.300 118.835 -0.535 RESID 83 (R): HA 4.340 4.340 4.213 0.127 RESID 83 (R): C 180.500 180.500 179.299 1.201 RESID 83 (R): CA 58.500 58.500 58.794 -0.294 RESID 83 (R): CB 31.900 31.900 29.835 2.065 RESID 83 (R): H 8.520 8.520 7.867 0.653 RESID 84 (I): N 121.300 121.300 119.782 1.518 RESID 84 (I): HA 3.380 3.380 3.552 -0.172 RESID 84 (I): C 177.300 177.300 177.534 -0.234 RESID 84 (I): CA 66.200 66.200 65.700 0.500 RESID 84 (I): CB 37.700 37.700 37.426 0.274 RESID 84 (I): H 8.350 8.350 8.204 0.146 RESID 85 (D): N 120.200 120.200 119.597 0.603 RESID 85 (D): HA 4.410 4.410 4.272 0.138 RESID 85 (D): C 180.200 180.200 178.626 1.574 RESID 85 (D): CA 58.000 58.000 57.360 0.640 RESID 85 (D): CB 39.500 39.500 40.834 -1.334 RESID 85 (D): H 8.330 8.330 7.942 0.388 RESID 86 (E): N 121.100 121.100 119.940 1.160 RESID 86 (E): HA 4.120 4.120 4.063 0.057 RESID 86 (E): C 179.800 179.800 179.394 0.406 RESID 86 (E): CA 59.300 59.300 59.312 -0.012 RESID 86 (E): CB 29.500 29.500 29.748 -0.248 RESID 86 (E): H 8.060 8.060 7.984 0.076 RESID 87 (L): N 122.700 122.700 119.989 2.711 RESID 87 (L): HA 4.200 4.200 4.059 0.141 RESID 87 (L): C 180.500 180.500 179.000 1.500 RESID 87 (L): CA 58.200 58.200 57.768 0.432 RESID 87 (L): CB 42.100 42.100 41.916 0.184 RESID 87 (L): H 8.090 8.090 7.662 0.428 RESID 88 (V): N 122.800 122.800 119.293 3.507 RESID 88 (V): HA 3.540 3.540 3.617 -0.077 RESID 88 (V): C 179.200 179.200 178.258 0.942 RESID 88 (V): CA 66.800 66.800 66.531 0.269 RESID 88 (V): CB 32.300 32.300 31.523 0.777 RESID 88 (V): H 9.030 9.030 8.341 0.689 RESID 89 (A): N 123.000 123.000 122.090 0.910 RESID 89 (A): HA 4.220 4.220 4.002 0.218 RESID 89 (A): C 180.000 180.000 178.800 1.200 RESID 89 (A): CA 54.700 54.700 55.041 -0.341 RESID 89 (A): CB 18.000 18.000 18.077 -0.077 RESID 89 (A): H 8.180 8.180 8.182 -0.002 RESID 90 (A): N 120.100 120.100 120.750 -0.650 RESID 90 (A): HA 4.270 4.270 4.124 0.146 RESID 90 (A): C 179.200 179.200 179.300 -0.100 RESID 90 (A): CA 53.900 53.900 54.815 -0.915 RESID 90 (A): CB 18.500 18.500 18.659 -0.159 RESID 90 (A): H 7.850 7.850 7.633 0.217 RESID 91 (K): N 119.000 119.000 117.131 1.869 RESID 91 (K): HA 4.190 4.190 4.280 -0.090 RESID 91 (K): C 178.400 178.400 178.723 -0.323 RESID 91 (K): CA 58.500 58.500 57.694 0.806 RESID 91 (K): CB 32.400 32.400 32.691 -0.291 RESID 91 (K): H 7.680 7.680 7.936 -0.256 RESID 92 (G): N 107.100 107.100 106.445 0.655 RESID 92 (G): C 174.700 174.700 174.098 0.602 RESID 92 (G): CA 46.000 46.000 44.536 1.464 RESID 92 (G): H 8.100 8.100 7.977 0.123 RESID 93 (A): N 123.200 123.200 121.591 1.609 RESID 93 (A): HA 4.300 4.300 3.906 0.394 RESID 93 (A): C 178.300 178.300 176.567 1.733 RESID 93 (A): CA 53.100 53.100 52.574 0.526 RESID 93 (A): CB 19.000 19.000 16.513 2.487 RESID 93 (A): H 7.900 7.900 7.522 0.378 RESID 94 (L): N 119.800 119.800 116.769 3.031 RESID 94 (L): HA 4.270 4.270 3.847 0.423 RESID 94 (L): C 177.900 177.900 176.980 0.920 RESID 94 (L): CA 55.900 55.900 53.979 1.921 RESID 94 (L): CB 42.300 42.300 41.247 1.053 RESID 94 (L): H 7.940 7.940 7.490 0.450 RESID 95 (E): N 119.900 119.900 119.711 0.189 RESID 95 (E): HA 4.190 4.190 3.951 0.239 RESID 95 (E): C 176.500 176.500 175.664 0.836 RESID 95 (E): CA 56.900 56.900 56.563 0.337 RESID 95 (E): CB 30.200 30.200 27.489 2.711 RESID 95 (E): H 8.100 8.100 8.080 0.020 RESID 96 (H): N 118.900 118.900 116.591 2.309 RESID 96 (H): CA 56.300 56.300 55.805 0.495 RESID 96 (H): CB 30.300 30.300 31.124 -0.824 RESID 96 (H): H 8.190 8.190 7.759 0.431 N HA C CA CB H RESID 3 (S): -2.353 0.233 -0.954 -0.304 0.481 0.851 RESID 4 (T): 1.343 -0.005 -0.361 0.578 -1.428 -0.057 RESID 5 (F): -0.294 -0.422 ----- 1.151 -0.182 0.991 RESID 6 (D): 1.100 -0.093 0.910 0.066 0.436 -0.309 RESID 7 (R): -0.417 0.000 0.528 0.597 1.306 -0.145 RESID 8 (V): 1.040 -0.271 -0.919 0.737 0.126 0.904 RESID 9 (A): 0.477 -0.168 -0.555 0.330 -0.562 0.593 RESID 10 (T): -1.336 -0.193 -0.999 0.251 0.250 0.351 RESID 11 (I): -0.875 0.213 1.089 -0.022 0.790 -0.130 RESID 12 (I): 3.832 -0.278 -1.058 1.680 0.432 0.555 RESID 13 (A): -0.402 0.153 0.444 0.850 0.398 0.701 RESID 14 (E): -2.598 0.114 -0.034 -0.528 0.401 0.198 RESID 15 (T): -0.126 -0.092 0.285 1.052 0.060 0.303 RESID 16 (C): -2.582 -0.059 -0.033 1.367 1.909 0.145 RESID 17 (D): 0.679 0.044 -0.301 -0.499 0.335 -0.459 RESID 18 (I): 5.502 -0.129 0.826 0.044 1.537 -0.298 RESID 19 (P): ----- -0.140 2.168 0.272 0.028 ----- RESID 20 (R): 2.848 -0.048 0.508 -0.640 -0.547 0.336 RESID 21 (E): 3.244 0.072 0.070 0.407 -0.014 1.282 RESID 22 (T): -1.390 0.002 -2.128 -0.164 0.782 0.230 RESID 23 (I): -2.295 -0.179 -0.731 1.612 0.021 0.169 RESID 24 (T): 1.083 0.234 0.747 0.670 -0.893 0.616 RESID 25 (P): ----- 0.000 -1.440 0.011 0.160 ----- RESID 26 (E): -1.795 -0.097 0.902 0.846 0.174 -1.175 RESID 27 (S): 1.258 -0.162 -1.940 3.085 -0.260 0.548 RESID 28 (H): 1.412 -0.034 1.989 -0.293 1.648 1.795 RESID 29 (A): -1.185 -0.068 -2.311 0.654 0.090 0.890 RESID 30 (I): -2.293 -0.188 ----- -0.387 0.171 0.901 RESID 31 (D): 1.537 -0.143 -0.548 0.454 -1.083 0.023 RESID 32 (D): -4.286 0.413 -0.597 0.062 0.107 0.299 RESID 33 (L): -4.282 0.206 -0.317 -0.434 -1.280 -0.476 RESID 34 (G): -0.717 ----- 0.070 1.506 ----- -0.350 RESID 35 (I): 0.515 -0.181 0.062 1.780 -1.342 0.398 RESID 36 (D): -1.306 0.268 0.008 -1.913 -0.325 0.165 RESID 37 (S): -3.298 -0.291 0.394 0.620 -0.343 -0.334 RESID 38 (L): 1.284 0.161 1.735 -0.372 -0.326 -0.126 RESID 39 (D): 2.046 -0.093 -0.082 -0.518 0.605 0.662 RESID 40 (F): -2.390 -0.249 0.476 1.424 -0.812 0.392 RESID 41 (L): -1.591 0.264 0.568 0.152 -0.240 -0.229 RESID 42 (D): -0.374 0.194 0.826 -0.674 -0.299 -0.326 RESID 43 (I): 2.444 -0.228 -0.778 0.191 -0.078 0.319 RESID 44 (A): 0.198 -0.078 -0.803 0.985 0.419 1.038 RESID 45 (F): -2.676 0.021 1.323 0.977 -0.406 -0.124 RESID 46 (A): -1.267 0.199 1.736 -0.024 1.163 -0.054 RESID 47 (I): 3.876 0.077 -0.509 0.539 0.382 0.951 RESID 48 (D): 2.763 -0.032 1.448 0.280 0.450 0.881 RESID 49 (K): -1.428 0.022 0.370 0.323 0.665 0.234 RESID 50 (A): -0.505 -0.010 0.081 0.187 0.485 0.473 RESID 51 (F): -3.453 -0.075 -0.182 -0.620 0.880 0.455 RESID 52 (G): 3.702 ----- 0.418 1.972 ----- 0.192 RESID 53 (I): -4.163 0.238 -0.525 -0.319 2.714 -0.178 RESID 54 (K): -0.964 0.030 0.709 -1.817 -1.196 -0.272 RESID 55 (L): 2.583 -0.604 1.688 1.572 0.271 2.041 RESID 56 (P): ----- 0.318 -1.465 -0.841 -2.628 ----- RESID 57 (L): 0.421 -0.031 1.450 0.518 0.755 -0.321 RESID 58 (E): 1.426 0.023 -0.212 0.642 0.450 0.194 RESID 59 (K): 1.878 -0.124 -0.097 0.342 -0.422 0.094 RESID 60 (W): -0.237 -0.340 -0.917 0.613 0.432 0.059 RESID 61 (T): -2.077 -0.597 -0.666 0.128 0.591 -0.076 RESID 62 (Q): 0.690 -0.127 -0.309 0.325 -0.015 0.054 RESID 63 (E): -1.277 -0.000 0.638 0.597 0.595 0.247 RESID 64 (V): 1.032 0.031 1.655 -1.153 -0.026 0.028 RESID 65 (N): 2.720 -0.035 0.985 0.393 -0.486 0.519 RESID 66 (D): 0.181 -0.046 0.805 1.156 -0.135 0.543 RESID 67 (G): 0.766 ----- -0.903 -0.373 ----- 0.486 RESID 68 (K): 0.202 0.082 -1.627 -0.754 0.347 0.054 RESID 69 (A): 0.380 -0.281 -0.406 -0.572 1.576 0.034 RESID 70 (T): -5.647 0.085 0.671 -1.159 -0.144 -0.859 RESID 71 (T): -3.074 -0.315 3.144 1.150 1.646 0.379 RESID 72 (E): -2.978 -0.684 1.335 2.075 -0.976 0.153 RESID 73 (Q): -1.911 -0.216 -2.864 -0.482 -0.371 -0.566 RESID 74 (Y): 0.050 -0.134 -1.250 -1.117 0.636 -1.504 RESID 75 (F): -9.092 0.153 3.696 -0.319 0.015 0.292 RESID 76 (V): 1.134 0.278 3.648 2.058 -2.879 -0.697 RESID 77 (L): 3.782 -0.116 -0.015 0.202 -0.013 0.162 RESID 78 (K): -2.319 0.228 -0.630 -0.455 -0.518 1.304 RESID 79 (N): 1.898 0.194 -1.324 -1.223 -0.549 -0.176 RESID 80 (L): 2.032 -0.095 0.604 0.432 -1.013 -0.206 RESID 81 (A): -2.074 -0.100 -1.605 0.268 -0.798 0.440 RESID 82 (A): -2.026 0.153 0.992 0.440 -0.263 -0.457 RESID 83 (R): -0.535 0.127 1.201 -0.294 2.065 0.653 RESID 84 (I): 1.518 -0.172 -0.234 0.500 0.274 0.146 RESID 85 (D): 0.603 0.138 1.574 0.640 -1.334 0.388 RESID 86 (E): 1.160 0.057 0.406 -0.012 -0.248 0.076 RESID 87 (L): 2.711 0.141 1.500 0.432 0.184 0.428 RESID 88 (V): 3.507 -0.077 0.942 0.269 0.777 0.689 RESID 89 (A): 0.910 0.218 1.200 -0.341 -0.077 -0.002 RESID 90 (A): -0.650 0.146 -0.100 -0.915 -0.159 0.217 RESID 91 (K): 1.869 -0.090 -0.323 0.806 -0.291 -0.256 RESID 92 (G): 0.655 ----- 0.602 1.464 ----- 0.123 RESID 93 (A): 1.609 0.394 1.733 0.526 2.487 0.378 RESID 94 (L): 3.031 0.423 0.920 1.921 1.053 0.450 RESID 95 (E): 0.189 0.239 0.836 0.337 2.711 0.020 RESID 96 (H): 2.309 ----- ----- 0.495 -0.824 0.431 DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 91 Average Difference: 0.034 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 98 Average Difference: -0.009 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 92 Average Difference: -0.220 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 95 Average Difference: -0.302 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 91 Average Difference: -0.134 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 91 Average Difference: -0.217 +/- 0.550 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.959 -0.379 RESID 2 (T): C 174.500 174.500 174.219 0.281 RESID 2 (T): CA 61.700 61.700 61.421 0.279 RESID 2 (T): CB 70.400 70.400 69.352 1.048 RESID 3 (S): N 120.600 120.600 119.474 1.126 RESID 3 (S): HA 4.770 4.770 4.760 0.010 RESID 3 (S): C 175.100 175.100 175.988 -0.888 RESID 3 (S): CA 58.300 58.300 56.364 1.936 RESID 3 (S): CB 65.000 65.000 64.763 0.237 RESID 3 (S): H 9.110 9.110 8.332 0.778 RESID 4 (T): N 120.500 120.500 119.229 1.271 RESID 4 (T): HA 4.230 4.230 4.267 -0.037 RESID 4 (T): C 176.200 176.200 176.264 -0.064 RESID 4 (T): CA 67.700 67.700 67.003 0.697 RESID 4 (T): CB 67.500 67.500 68.928 -1.428 RESID 4 (T): H 8.900 8.900 8.988 -0.088 RESID 5 (F): N 121.100 121.100 121.761 -0.661 RESID 5 (F): HA 3.800 3.800 4.211 -0.411 RESID 5 (F): CA 62.700 62.700 61.325 1.375 RESID 5 (F): CB 38.700 38.700 38.354 0.346 RESID 5 (F): H 9.110 9.110 8.580 0.530 RESID 6 (D): N 119.800 119.800 118.708 1.092 RESID 6 (D): HA 3.840 3.840 3.988 -0.148 RESID 6 (D): C 179.200 179.200 178.744 0.456 RESID 6 (D): CA 57.900 57.900 58.363 -0.463 RESID 6 (D): CB 40.900 40.900 40.310 0.590 RESID 6 (D): H 8.110 8.110 8.511 -0.401 RESID 7 (R): N 119.100 119.100 119.233 -0.133 RESID 7 (R): HA 4.070 4.070 3.998 0.072 RESID 7 (R): C 179.400 179.400 178.575 0.825 RESID 7 (R): CA 59.300 59.300 58.533 0.767 RESID 7 (R): CB 31.100 31.100 29.820 1.280 RESID 7 (R): H 8.020 8.020 7.948 0.072 RESID 8 (V): N 120.600 120.600 119.650 0.950 RESID 8 (V): HA 3.510 3.510 3.762 -0.252 RESID 8 (V): C 176.800 176.800 177.759 -0.959 RESID 8 (V): CA 67.000 67.000 66.618 0.382 RESID 8 (V): CB 31.600 31.600 31.504 0.096 RESID 8 (V): H 8.540 8.540 8.317 0.223 RESID 9 (A): N 122.800 122.800 121.974 0.826 RESID 9 (A): HA 3.670 3.670 3.916 -0.246 RESID 9 (A): C 179.000 179.000 179.471 -0.471 RESID 9 (A): CA 55.800 55.800 55.512 0.288 RESID 9 (A): CB 17.200 17.200 17.832 -0.632 RESID 9 (A): H 8.930 8.930 8.170 0.760 RESID 10 (T): N 114.200 114.200 116.287 -2.087 RESID 10 (T): HA 3.800 3.800 3.894 -0.094 RESID 10 (T): C 175.500 175.500 176.599 -1.099 RESID 10 (T): CA 67.400 67.400 67.575 -0.175 RESID 10 (T): CB 68.900 68.900 68.814 0.087 RESID 10 (T): H 7.790 7.790 7.787 0.003 RESID 11 (I): N 122.000 122.000 122.339 -0.339 RESID 11 (I): HA 3.880 3.880 3.693 0.187 RESID 11 (I): C 179.700 179.700 178.592 1.108 RESID 11 (I): CA 65.500 65.500 65.386 0.114 RESID 11 (I): CB 38.600 38.600 37.836 0.764 RESID 11 (I): H 7.760 7.760 7.915 -0.155 RESID 12 (I): N 123.000 123.000 119.939 3.061 RESID 12 (I): HA 3.410 3.410 3.666 -0.256 RESID 12 (I): C 176.800 176.800 178.175 -1.375 RESID 12 (I): CA 67.000 67.000 65.141 1.859 RESID 12 (I): CB 37.900 37.900 37.755 0.145 RESID 12 (I): H 8.760 8.760 8.184 0.576 RESID 13 (A): N 122.500 122.500 122.322 0.178 RESID 13 (A): HA 4.270 4.270 3.946 0.324 RESID 13 (A): C 180.700 180.700 179.607 1.093 RESID 13 (A): CA 55.900 55.900 55.405 0.495 RESID 13 (A): CB 18.600 18.600 18.094 0.506 RESID 13 (A): H 8.430 8.430 8.042 0.388 RESID 14 (E): N 114.400 114.400 116.373 -1.973 RESID 14 (E): HA 4.190 4.190 4.085 0.105 RESID 14 (E): C 179.100 179.100 178.494 0.606 RESID 14 (E): CA 58.400 58.400 58.497 -0.097 RESID 14 (E): CB 30.000 30.000 29.717 0.283 RESID 14 (E): H 8.290 8.290 8.045 0.245 RESID 15 (T): N 115.300 115.300 112.590 2.710 RESID 15 (T): HA 4.080 4.080 4.329 -0.249 RESID 15 (T): C 176.200 176.200 174.817 1.383 RESID 15 (T): CA 66.500 66.500 64.918 1.582 RESID 15 (T): CB 69.400 69.400 69.207 0.193 RESID 15 (T): H 8.400 8.400 7.731 0.669 RESID 16 (C): N 116.000 116.000 119.168 -3.168 RESID 16 (C): HA 4.570 4.570 4.691 -0.121 RESID 16 (C): C 173.700 173.700 173.855 -0.155 RESID 16 (C): CA 59.200 59.200 59.337 -0.137 RESID 16 (C): CB 29.600 29.600 30.092 -0.492 RESID 16 (C): H 8.150 8.150 7.504 0.646 RESID 17 (D): N 119.800 119.800 119.767 0.033 RESID 17 (D): HA 4.410 4.410 4.343 0.067 RESID 17 (D): C 174.700 174.700 174.751 -0.051 RESID 17 (D): CA 55.200 55.200 55.767 -0.568 RESID 17 (D): CB 38.900 38.900 38.442 0.458 RESID 17 (D): H 7.730 7.730 8.174 -0.444 RESID 18 (I): N 119.100 119.100 113.427 5.673 RESID 18 (I): HA 4.590 4.590 4.731 -0.141 RESID 18 (I): C 174.200 174.200 173.408 0.792 RESID 18 (I): CA 57.800 57.800 57.696 0.104 RESID 18 (I): CB 42.000 42.000 40.837 1.163 RESID 18 (I): H 7.420 7.420 7.590 -0.170 RESID 19 (P): HA 4.370 4.370 4.720 -0.350 RESID 19 (P): C 179.400 179.400 177.114 2.286 RESID 19 (P): CA 63.100 63.100 62.793 0.307 RESID 19 (P): CB 32.100 32.100 32.639 -0.539 RESID 20 (R): N 129.000 129.000 125.451 3.549 RESID 20 (R): HA 3.860 3.860 3.944 -0.084 RESID 20 (R): C 178.500 178.500 178.369 0.131 RESID 20 (R): CA 58.800 58.800 58.402 0.398 RESID 20 (R): CB 29.500 29.500 29.211 0.289 RESID 20 (R): H 9.150 9.150 8.803 0.347 RESID 21 (E): N 117.300 117.300 117.818 -0.518 RESID 21 (E): HA 4.300 4.300 4.167 0.133 RESID 21 (E): C 177.200 177.200 177.359 -0.159 RESID 21 (E): CA 58.600 58.600 58.526 0.074 RESID 21 (E): CB 28.500 28.500 28.901 -0.401 RESID 21 (E): H 9.830 9.830 8.455 1.375 RESID 22 (T): N 110.100 110.100 109.324 0.776 RESID 22 (T): HA 4.340 4.340 4.424 -0.084 RESID 22 (T): C 173.000 173.000 174.888 -1.888 RESID 22 (T): CA 62.300 62.300 61.733 0.567 RESID 22 (T): CB 70.000 70.000 69.519 0.481 RESID 22 (T): H 7.780 7.780 7.766 0.014 RESID 23 (I): N 122.500 122.500 125.746 -3.246 RESID 23 (I): HA 4.000 4.000 4.234 -0.234 RESID 23 (I): C 174.700 174.700 175.640 -0.940 RESID 23 (I): CA 62.600 62.600 60.310 2.290 RESID 23 (I): CB 38.500 38.500 37.065 1.435 RESID 23 (I): H 7.590 7.590 7.291 0.299 RESID 24 (T): N 118.700 118.700 120.433 -1.733 RESID 24 (T): HA 5.290 5.290 4.874 0.416 RESID 24 (T): C 174.300 174.300 174.624 -0.324 RESID 24 (T): CA 59.000 59.000 59.357 -0.357 RESID 24 (T): CB 69.800 69.800 69.040 0.760 RESID 24 (T): H 8.620 8.620 7.862 0.758 RESID 25 (P): HA 3.770 3.770 3.946 -0.176 RESID 25 (P): C 176.200 176.200 177.480 -1.280 RESID 25 (P): CA 64.900 64.900 64.931 -0.031 RESID 25 (P): CB 31.800 31.800 31.423 0.377 RESID 26 (E): N 110.800 110.800 112.086 -1.286 RESID 26 (E): HA 4.170 4.170 4.306 -0.136 RESID 26 (E): C 176.900 176.900 176.080 0.820 RESID 26 (E): CA 56.300 56.300 55.511 0.789 RESID 26 (E): CB 29.500 29.500 28.820 0.680 RESID 26 (E): H 7.380 7.380 8.485 -1.105 RESID 27 (S): N 118.100 118.100 116.443 1.657 RESID 27 (S): HA 4.300 4.300 4.415 -0.115 RESID 27 (S): C 172.100 172.100 173.787 -1.687 RESID 27 (S): CA 61.000 61.000 58.776 2.224 RESID 27 (S): CB 64.200 64.200 64.218 -0.018 RESID 27 (S): H 8.050 8.050 7.529 0.521 RESID 28 (H): N 128.100 128.100 128.152 -0.052 RESID 28 (H): HA 4.740 4.740 4.843 -0.103 RESID 28 (H): C 178.200 178.200 175.810 2.390 RESID 28 (H): CA 56.300 56.300 56.336 -0.036 RESID 28 (H): CB 32.600 32.600 31.695 0.905 RESID 28 (H): H 10.680 10.680 8.495 2.185 RESID 29 (A): N 130.100 130.100 131.401 -1.301 RESID 29 (A): HA 3.950 3.950 4.003 -0.053 RESID 29 (A): C 175.700 175.700 178.625 -2.925 RESID 29 (A): CA 55.900 55.900 55.584 0.316 RESID 29 (A): CB 18.800 18.800 18.706 0.094 RESID 29 (A): H 9.290 9.290 8.616 0.674 RESID 30 (I): N 113.300 113.300 116.329 -3.029 RESID 30 (I): HA 4.210 4.210 4.329 -0.119 RESID 30 (I): CA 62.900 62.900 63.947 -1.047 RESID 30 (I): CB 39.100 39.100 38.645 0.455 RESID 30 (I): H 8.550 8.550 7.955 0.595 RESID 31 (D): N 120.600 120.600 119.155 1.445 RESID 31 (D): HA 4.180 4.180 4.381 -0.201 RESID 31 (D): C 177.200 177.200 177.628 -0.428 RESID 31 (D): CA 57.500 57.500 56.839 0.661 RESID 31 (D): CB 40.000 40.000 41.009 -1.009 RESID 31 (D): H 8.480 8.480 8.358 0.122 RESID 32 (D): N 114.200 114.200 118.770 -4.570 RESID 32 (D): HA 5.060 5.060 4.701 0.359 RESID 32 (D): C 177.500 177.500 177.930 -0.430 RESID 32 (D): CA 56.000 56.000 56.355 -0.355 RESID 32 (D): CB 42.200 42.200 41.989 0.211 RESID 32 (D): H 8.460 8.460 8.024 0.436 RESID 33 (L): N 113.800 113.800 118.174 -4.374 RESID 33 (L): HA 4.470 4.470 4.267 0.203 RESID 33 (L): C 177.400 177.400 177.705 -0.305 RESID 33 (L): CA 54.900 54.900 55.463 -0.563 RESID 33 (L): CB 41.200 41.200 42.300 -1.100 RESID 33 (L): H 7.220 7.220 7.859 -0.639 RESID 34 (G): N 107.000 107.000 107.144 -0.144 RESID 34 (G): C 174.500 174.500 174.526 -0.026 RESID 34 (G): CA 46.900 46.900 45.534 1.366 RESID 34 (G): H 7.320 7.320 7.602 -0.282 RESID 35 (I): N 121.100 121.100 121.125 -0.025 RESID 35 (I): HA 4.070 4.070 4.225 -0.155 RESID 35 (I): C 175.300 175.300 175.285 0.015 RESID 35 (I): CA 62.000 62.000 60.356 1.644 RESID 35 (I): CB 37.600 37.600 38.825 -1.225 RESID 35 (I): H 7.880 7.880 7.481 0.399 RESID 36 (D): N 127.300 127.300 128.349 -1.049 RESID 36 (D): HA 4.810 4.810 4.598 0.212 RESID 36 (D): C 177.100 177.100 177.201 -0.101 RESID 36 (D): CA 52.600 52.600 53.928 -1.328 RESID 36 (D): CB 42.600 42.600 42.330 0.270 RESID 36 (D): H 8.790 8.790 8.665 0.125 RESID 37 (S): N 114.200 114.200 117.440 -3.240 RESID 37 (S): HA 4.070 4.070 4.199 -0.129 RESID 37 (S): C 176.900 176.900 176.448 0.452 RESID 37 (S): CA 62.100 62.100 61.980 0.120 RESID 37 (S): CB 62.800 62.800 63.264 -0.464 RESID 37 (S): H 8.370 8.370 8.570 -0.200 RESID 38 (L): N 122.800 122.800 117.033 5.767 RESID 38 (L): HA 4.230 4.230 4.275 -0.045 RESID 38 (L): C 180.100 180.100 177.945 2.155 RESID 38 (L): CA 57.800 57.800 57.636 0.164 RESID 38 (L): CB 41.000 41.000 41.320 -0.320 RESID 38 (L): H 7.970 7.970 8.001 -0.031 RESID 39 (D): N 121.500 121.500 119.827 1.673 RESID 39 (D): HA 4.450 4.450 4.392 0.058 RESID 39 (D): C 179.000 179.000 178.143 0.857 RESID 39 (D): CA 57.000 57.000 57.314 -0.314 RESID 39 (D): CB 41.200 41.200 41.258 -0.058 RESID 39 (D): H 8.350 8.350 7.900 0.450 RESID 40 (F): N 118.800 118.800 119.980 -1.180 RESID 40 (F): HA 4.070 4.070 4.322 -0.252 RESID 40 (F): C 177.500 177.500 176.895 0.605 RESID 40 (F): CA 61.800 61.800 60.229 1.571 RESID 40 (F): CB 38.400 38.400 39.389 -0.988 RESID 40 (F): H 8.600 8.600 8.075 0.525 RESID 41 (L): N 118.900 118.900 119.849 -0.949 RESID 41 (L): HA 3.980 3.980 3.850 0.130 RESID 41 (L): C 179.300 179.300 178.614 0.686 RESID 41 (L): CA 58.400 58.400 58.427 -0.027 RESID 41 (L): CB 41.000 41.000 41.268 -0.268 RESID 41 (L): H 7.610 7.610 7.781 -0.171 RESID 42 (D): N 119.600 119.600 119.031 0.569 RESID 42 (D): HA 4.590 4.590 4.424 0.166 RESID 42 (D): C 179.800 179.800 178.598 1.202 RESID 42 (D): CA 57.600 57.600 57.297 0.303 RESID 42 (D): CB 40.300 40.300 40.823 -0.523 RESID 42 (D): H 7.350 7.350 7.778 -0.428 RESID 43 (I): N 122.500 122.500 119.388 3.112 RESID 43 (I): HA 3.520 3.520 3.719 -0.199 RESID 43 (I): C 177.100 177.100 177.681 -0.581 RESID 43 (I): CA 65.200 65.200 64.615 0.585 RESID 43 (I): CB 37.900 37.900 37.712 0.188 RESID 43 (I): H 8.080 8.080 7.233 0.847 RESID 44 (A): N 122.500 122.500 122.295 0.205 RESID 44 (A): HA 3.860 3.860 3.968 -0.108 RESID 44 (A): C 178.500 178.500 179.327 -0.827 RESID 44 (A): CA 55.700 55.700 54.647 1.053 RESID 44 (A): CB 18.300 18.300 17.920 0.380 RESID 44 (A): H 8.840 8.840 8.000 0.840 RESID 45 (F): N 117.300 117.300 120.532 -3.232 RESID 45 (F): HA 4.500 4.500 4.029 0.471 RESID 45 (F): C 178.300 178.300 176.773 1.527 RESID 45 (F): CA 60.600 60.600 61.445 -0.845 RESID 45 (F): CB 38.700 38.700 39.072 -0.372 RESID 45 (F): H 8.100 8.100 8.194 -0.094 RESID 46 (A): N 121.500 121.500 122.502 -1.002 RESID 46 (A): HA 4.170 4.170 3.911 0.259 RESID 46 (A): C 181.400 181.400 179.744 1.656 RESID 46 (A): CA 55.000 55.000 55.028 -0.028 RESID 46 (A): CB 19.200 19.200 18.087 1.113 RESID 46 (A): H 7.770 7.770 7.758 0.012 RESID 47 (I): N 122.800 122.800 118.488 4.312 RESID 47 (I): HA 3.780 3.780 3.761 0.019 RESID 47 (I): C 177.000 177.000 177.455 -0.455 RESID 47 (I): CA 66.000 66.000 65.430 0.570 RESID 47 (I): CB 38.000 38.000 37.703 0.297 RESID 47 (I): H 8.970 8.970 7.713 1.257 RESID 48 (D): N 123.700 123.700 120.498 3.202 RESID 48 (D): HA 4.370 4.370 4.174 0.196 RESID 48 (D): C 180.200 180.200 178.186 2.014 RESID 48 (D): CA 57.700 57.700 58.177 -0.477 RESID 48 (D): CB 40.300 40.300 40.714 -0.414 RESID 48 (D): H 8.960 8.960 8.157 0.803 RESID 49 (K): N 117.500 117.500 118.839 -1.339 RESID 49 (K): HA 4.020 4.020 3.922 0.098 RESID 49 (K): C 178.800 178.800 178.820 -0.020 RESID 49 (K): CA 58.600 58.600 58.551 0.049 RESID 49 (K): CB 32.600 32.600 32.228 0.372 RESID 49 (K): H 7.600 7.600 7.645 -0.045 RESID 50 (A): N 120.900 120.900 121.693 -0.793 RESID 50 (A): HA 4.030 4.030 4.074 -0.044 RESID 50 (A): C 179.400 179.400 178.852 0.548 RESID 50 (A): CA 54.600 54.600 54.417 0.183 RESID 50 (A): CB 19.100 19.100 18.774 0.326 RESID 50 (A): H 8.150 8.150 7.454 0.696 RESID 51 (F): N 111.500 111.500 114.395 -2.895 RESID 51 (F): HA 4.540 4.540 4.541 -0.001 RESID 51 (F): C 176.200 176.200 175.842 0.358 RESID 51 (F): CA 58.400 58.400 58.464 -0.063 RESID 51 (F): CB 40.500 40.500 40.148 0.352 RESID 51 (F): H 8.630 8.630 8.111 0.519 RESID 52 (G): N 111.900 111.900 108.491 3.409 RESID 52 (G): C 174.900 174.900 174.527 0.373 RESID 52 (G): CA 47.500 47.500 45.730 1.770 RESID 52 (G): H 8.160 8.160 7.832 0.328 RESID 53 (I): N 110.700 110.700 114.331 -3.631 RESID 53 (I): HA 4.670 4.670 4.498 0.172 RESID 53 (I): C 173.500 173.500 173.743 -0.243 RESID 53 (I): CA 58.600 58.600 58.425 0.175 RESID 53 (I): CB 42.900 42.900 40.815 2.085 RESID 53 (I): H 7.460 7.460 7.967 -0.507 RESID 54 (K): N 119.700 119.700 123.108 -3.408 RESID 54 (K): HA 4.610 4.610 4.766 -0.156 RESID 54 (K): C 175.900 175.900 175.858 0.042 RESID 54 (K): CA 53.300 53.300 54.399 -1.099 RESID 54 (K): CB 33.000 33.000 32.263 0.737 RESID 54 (K): H 7.970 7.970 8.352 -0.382 RESID 55 (L): N 130.500 130.500 128.642 1.858 RESID 55 (L): HA 3.850 3.850 4.344 -0.494 RESID 55 (L): C 177.200 177.200 175.852 1.348 RESID 55 (L): CA 53.300 53.300 52.681 0.619 RESID 55 (L): CB 42.000 42.000 41.942 0.058 RESID 55 (L): H 10.560 10.560 8.366 2.194 RESID 56 (P): HA 4.600 4.600 4.186 0.414 RESID 56 (P): C 174.600 174.600 175.774 -1.174 RESID 56 (P): CA 61.500 61.500 61.996 -0.496 RESID 56 (P): CB 27.400 27.400 29.697 -2.297 RESID 57 (L): N 121.500 121.500 121.239 0.261 RESID 57 (L): HA 3.410 3.410 3.814 -0.404 RESID 57 (L): C 179.100 179.100 177.634 1.466 RESID 57 (L): CA 58.200 58.200 58.022 0.178 RESID 57 (L): CB 42.100 42.100 41.826 0.274 RESID 57 (L): H 7.470 7.470 7.541 -0.071 RESID 58 (E): N 119.100 119.100 117.816 1.284 RESID 58 (E): HA 3.980 3.980 4.049 -0.069 RESID 58 (E): C 178.500 178.500 178.570 -0.070 RESID 58 (E): CA 59.900 59.900 59.194 0.706 RESID 58 (E): CB 28.700 28.700 28.606 0.094 RESID 58 (E): H 8.840 8.840 8.633 0.207 RESID 59 (K): N 121.900 121.900 120.448 1.452 RESID 59 (K): HA 4.100 4.100 4.120 -0.020 RESID 59 (K): C 178.700 178.700 178.548 0.152 RESID 59 (K): CA 58.900 58.900 59.132 -0.232 RESID 59 (K): CB 32.200 32.200 32.049 0.151 RESID 59 (K): H 7.420 7.420 7.819 -0.399 RESID 60 (W): N 119.900 119.900 119.177 0.723 RESID 60 (W): HA 4.200 4.200 4.232 -0.032 RESID 60 (W): C 178.300 178.300 179.049 -0.749 RESID 60 (W): CA 57.700 57.700 58.781 -1.081 RESID 60 (W): CB 28.600 28.600 28.317 0.283 RESID 60 (W): H 8.120 8.120 8.103 0.017 RESID 61 (T): N 113.100 113.100 116.873 -3.773 RESID 61 (T): HA 3.870 3.870 4.186 -0.316 RESID 61 (T): C 176.300 176.300 176.729 -0.429 RESID 61 (T): CA 67.100 67.100 67.400 -0.299 RESID 61 (T): CB 68.900 68.900 68.542 0.358 RESID 61 (T): H 8.430 8.430 8.422 0.008 RESID 62 (Q): N 122.300 122.300 120.247 2.053 RESID 62 (Q): HA 4.040 4.040 4.115 -0.075 RESID 62 (Q): C 177.900 177.900 178.651 -0.751 RESID 62 (Q): CA 59.000 59.000 59.074 -0.074 RESID 62 (Q): CB 28.100 28.100 28.559 -0.459 RESID 62 (Q): H 7.820 7.820 7.683 0.137 RESID 63 (E): N 119.000 119.000 120.570 -1.570 RESID 63 (E): HA 4.070 4.070 4.141 -0.071 RESID 63 (E): C 180.000 180.000 179.210 0.790 RESID 63 (E): CA 60.200 60.200 59.408 0.792 RESID 63 (E): CB 30.400 30.400 29.394 1.006 RESID 63 (E): H 8.420 8.420 8.408 0.012 RESID 64 (V): N 119.600 119.600 118.502 1.098 RESID 64 (V): HA 4.120 4.120 4.250 -0.130 RESID 64 (V): C 180.600 180.600 179.234 1.366 RESID 64 (V): CA 65.400 65.400 65.546 -0.146 RESID 64 (V): CB 31.900 31.900 31.088 0.812 RESID 64 (V): H 8.160 8.160 7.958 0.202 RESID 65 (N): N 121.600 121.600 120.254 1.346 RESID 65 (N): HA 4.510 4.510 4.543 -0.033 RESID 65 (N): C 177.300 177.300 176.634 0.666 RESID 65 (N): CA 56.300 56.300 55.954 0.346 RESID 65 (N): CB 38.100 38.100 38.196 -0.096 RESID 65 (N): H 8.510 8.510 8.149 0.361 RESID 66 (D): N 117.800 117.800 117.084 0.716 RESID 66 (D): HA 4.740 4.740 4.763 -0.023 RESID 66 (D): C 177.000 177.000 176.515 0.485 RESID 66 (D): CA 54.800 54.800 53.475 1.325 RESID 66 (D): CB 41.300 41.300 41.169 0.131 RESID 66 (D): H 8.460 8.460 7.908 0.552 RESID 67 (G): N 108.600 108.600 108.486 0.114 RESID 67 (G): C 174.800 174.800 175.739 -0.939 RESID 67 (G): CA 46.000 46.000 46.069 -0.069 RESID 67 (G): H 8.100 8.100 7.527 0.573 RESID 68 (K): N 118.800 118.800 118.979 -0.179 RESID 68 (K): HA 4.310 4.310 4.101 0.209 RESID 68 (K): C 175.100 175.100 176.586 -1.486 RESID 68 (K): CA 56.400 56.400 57.830 -1.430 RESID 68 (K): CB 33.500 33.500 32.807 0.693 RESID 68 (K): H 8.410 8.410 8.398 0.012 RESID 69 (A): N 120.400 120.400 119.271 1.129 RESID 69 (A): HA 4.610 4.610 4.661 -0.051 RESID 69 (A): C 175.900 175.900 175.111 0.789 RESID 69 (A): CA 50.500 50.500 51.482 -0.982 RESID 69 (A): CB 24.000 24.000 21.116 2.884 RESID 69 (A): H 7.510 7.510 7.496 0.014 RESID 70 (T): N 109.800 109.800 110.823 -1.023 RESID 70 (T): HA 4.750 4.750 4.779 -0.029 RESID 70 (T): C 175.600 175.600 176.101 -0.501 RESID 70 (T): CA 59.600 59.600 60.477 -0.877 RESID 70 (T): CB 70.700 70.700 71.112 -0.412 RESID 70 (T): H 7.960 7.960 8.072 -0.112 RESID 71 (T): N 111.400 111.400 112.536 -1.136 RESID 71 (T): HA 4.110 4.110 4.264 -0.154 RESID 71 (T): C 177.500 177.500 176.537 0.963 RESID 71 (T): CA 65.100 65.100 66.023 -0.923 RESID 71 (T): CB 68.900 68.900 68.733 0.167 RESID 71 (T): H 9.000 9.000 8.546 0.454 RESID 72 (E): N 122.100 122.100 121.610 0.490 RESID 72 (E): HA 3.860 3.860 4.122 -0.262 RESID 72 (E): C 177.500 177.500 178.764 -1.264 RESID 72 (E): CA 59.900 59.900 59.589 0.311 RESID 72 (E): CB 29.000 29.000 28.319 0.681 RESID 72 (E): H 8.820 8.820 9.104 -0.284 RESID 73 (Q): N 116.800 116.800 117.343 -0.543 RESID 73 (Q): HA 3.630 3.630 3.760 -0.130 RESID 73 (Q): C 174.000 174.000 177.204 -3.204 RESID 73 (Q): CA 58.000 58.000 57.880 0.120 RESID 73 (Q): CB 28.600 28.600 28.346 0.254 RESID 73 (Q): H 7.300 7.300 7.672 -0.372 RESID 74 (Y): N 112.700 112.700 113.441 -0.741 RESID 74 (Y): HA 4.080 4.080 3.983 0.097 RESID 74 (Y): C 173.900 173.900 176.144 -2.244 RESID 74 (Y): CA 56.800 56.800 57.638 -0.838 RESID 74 (Y): CB 40.300 40.300 39.342 0.958 RESID 74 (Y): H 6.310 6.310 7.374 -1.064 RESID 75 (F): N 107.900 107.900 116.768 -8.868 RESID 75 (F): HA 4.660 4.660 4.467 0.193 RESID 75 (F): C 177.900 177.900 173.944 3.956 RESID 75 (F): CA 57.400 57.400 58.158 -0.758 RESID 75 (F): CB 39.700 39.700 38.944 0.756 RESID 75 (F): H 7.760 7.760 7.887 -0.127 RESID 76 (V): N 120.700 120.700 120.063 0.637 RESID 76 (V): HA 4.770 4.770 4.413 0.357 RESID 76 (V): C 180.000 180.000 176.297 3.703 RESID 76 (V): CA 62.900 62.900 61.181 1.719 RESID 76 (V): CB 31.200 31.200 33.687 -2.487 RESID 76 (V): H 7.010 7.010 7.670 -0.660 RESID 77 (L): N 131.600 131.600 128.365 3.235 RESID 77 (L): HA 4.030 4.030 4.081 -0.051 RESID 77 (L): C 179.000 179.000 179.073 -0.073 RESID 77 (L): CA 59.100 59.100 58.838 0.262 RESID 77 (L): CB 41.000 41.000 40.906 0.094 RESID 77 (L): H 8.880 8.880 8.664 0.216 RESID 78 (K): N 116.600 116.600 118.766 -2.166 RESID 78 (K): HA 4.210 4.210 3.889 0.321 RESID 78 (K): C 178.000 178.000 178.860 -0.860 RESID 78 (K): CA 59.100 59.100 59.256 -0.156 RESID 78 (K): CB 31.100 31.100 31.678 -0.578 RESID 78 (K): H 9.540 9.540 8.426 1.114 RESID 79 (N): N 121.400 121.400 119.291 2.109 RESID 79 (N): HA 4.650 4.650 4.485 0.165 RESID 79 (N): C 176.200 176.200 177.516 -1.316 RESID 79 (N): CA 54.600 54.600 55.213 -0.613 RESID 79 (N): CB 37.200 37.200 38.154 -0.954 RESID 79 (N): H 7.350 7.350 7.663 -0.313 RESID 80 (L): N 124.300 124.300 122.783 1.517 RESID 80 (L): HA 4.030 4.030 4.000 0.030 RESID 80 (L): C 178.700 178.700 178.085 0.615 RESID 80 (L): CA 58.800 58.800 58.172 0.628 RESID 80 (L): CB 40.800 40.800 41.689 -0.889 RESID 80 (L): H 8.260 8.260 8.655 -0.395 RESID 81 (A): N 118.100 118.100 119.944 -1.844 RESID 81 (A): HA 3.870 3.870 3.906 -0.036 RESID 81 (A): C 177.600 177.600 179.049 -1.449 RESID 81 (A): CA 55.200 55.200 54.794 0.406 RESID 81 (A): CB 17.300 17.300 18.006 -0.706 RESID 81 (A): H 8.580 8.580 7.962 0.618 RESID 82 (A): N 119.700 119.700 121.765 -2.065 RESID 82 (A): HA 4.210 4.210 4.028 0.182 RESID 82 (A): C 180.700 180.700 179.713 0.987 RESID 82 (A): CA 55.400 55.400 54.895 0.505 RESID 82 (A): CB 17.900 17.900 18.221 -0.321 RESID 82 (A): H 7.230 7.230 7.637 -0.407 RESID 83 (R): N 118.300 118.300 118.614 -0.314 RESID 83 (R): HA 4.340 4.340 4.081 0.259 RESID 83 (R): C 180.500 180.500 179.085 1.415 RESID 83 (R): CA 58.500 58.500 58.000 0.500 RESID 83 (R): CB 31.900 31.900 29.503 2.397 RESID 83 (R): H 8.520 8.520 7.952 0.568 RESID 84 (I): N 121.300 121.300 120.169 1.131 RESID 84 (I): HA 3.380 3.380 3.547 -0.167 RESID 84 (I): C 177.300 177.300 177.609 -0.309 RESID 84 (I): CA 66.200 66.200 65.522 0.678 RESID 84 (I): CB 37.700 37.700 37.313 0.387 RESID 84 (I): H 8.350 8.350 8.233 0.117 RESID 85 (D): N 120.200 120.200 119.834 0.366 RESID 85 (D): HA 4.410 4.410 4.176 0.234 RESID 85 (D): C 180.200 180.200 178.620 1.580 RESID 85 (D): CA 58.000 58.000 57.419 0.581 RESID 85 (D): CB 39.500 39.500 40.913 -1.413 RESID 85 (D): H 8.330 8.330 7.911 0.419 RESID 86 (E): N 121.100 121.100 119.289 1.811 RESID 86 (E): HA 4.120 4.120 4.065 0.055 RESID 86 (E): C 179.800 179.800 179.414 0.386 RESID 86 (E): CA 59.300 59.300 58.895 0.405 RESID 86 (E): CB 29.500 29.500 29.749 -0.249 RESID 86 (E): H 8.060 8.060 7.812 0.248 RESID 87 (L): N 122.700 122.700 120.472 2.228 RESID 87 (L): HA 4.200 4.200 4.056 0.144 RESID 87 (L): C 180.500 180.500 179.051 1.449 RESID 87 (L): CA 58.200 58.200 57.974 0.227 RESID 87 (L): CB 42.100 42.100 41.943 0.157 RESID 87 (L): H 8.090 8.090 8.037 0.053 RESID 88 (V): N 122.800 122.800 118.400 4.400 RESID 88 (V): HA 3.540 3.540 3.774 -0.234 RESID 88 (V): C 179.200 179.200 177.655 1.545 RESID 88 (V): CA 66.800 66.800 66.303 0.497 RESID 88 (V): CB 32.300 32.300 31.284 1.016 RESID 88 (V): H 9.030 9.030 8.079 0.951 RESID 89 (A): N 123.000 123.000 121.410 1.590 RESID 89 (A): HA 4.220 4.220 4.285 -0.065 RESID 89 (A): C 180.000 180.000 179.198 0.802 RESID 89 (A): CA 54.700 54.700 54.629 0.071 RESID 89 (A): CB 18.000 18.000 18.447 -0.447 RESID 89 (A): H 8.180 8.180 7.927 0.253 RESID 90 (A): N 120.100 120.100 120.859 -0.759 RESID 90 (A): HA 4.270 4.270 4.146 0.124 RESID 90 (A): C 179.200 179.200 179.075 0.125 RESID 90 (A): CA 53.900 53.900 54.739 -0.839 RESID 90 (A): CB 18.500 18.500 18.627 -0.127 RESID 90 (A): H 7.850 7.850 7.771 0.079 RESID 91 (K): N 119.000 119.000 116.310 2.690 RESID 91 (K): HA 4.190 4.190 4.332 -0.142 RESID 91 (K): C 178.400 178.400 178.855 -0.455 RESID 91 (K): CA 58.500 58.500 57.852 0.648 RESID 91 (K): CB 32.400 32.400 32.628 -0.228 RESID 91 (K): H 7.680 7.680 7.909 -0.229 RESID 92 (G): N 107.100 107.100 107.673 -0.573 RESID 92 (G): C 174.700 174.700 175.008 -0.308 RESID 92 (G): CA 46.000 46.000 45.884 0.116 RESID 92 (G): H 8.100 8.100 7.741 0.359 RESID 93 (A): N 123.200 123.200 123.797 -0.597 RESID 93 (A): HA 4.300 4.300 4.231 0.069 RESID 93 (A): C 178.300 178.300 178.531 -0.231 RESID 93 (A): CA 53.100 53.100 54.392 -1.292 RESID 93 (A): CB 19.000 19.000 18.779 0.221 RESID 93 (A): H 7.900 7.900 7.580 0.320 RESID 94 (L): N 119.800 119.800 116.172 3.628 RESID 94 (L): HA 4.270 4.270 4.348 -0.078 RESID 94 (L): C 177.900 177.900 177.290 0.610 RESID 94 (L): CA 55.900 55.900 56.038 -0.138 RESID 94 (L): CB 42.300 42.300 42.538 -0.238 RESID 94 (L): H 7.940 7.940 7.575 0.365 RESID 95 (E): N 119.900 119.900 118.234 1.666 RESID 95 (E): HA 4.190 4.190 4.407 -0.217 RESID 95 (E): C 176.500 176.500 175.501 0.999 RESID 95 (E): CA 56.900 56.900 55.388 1.512 RESID 95 (E): CB 30.200 30.200 30.405 -0.205 RESID 95 (E): H 8.100 8.100 7.645 0.455 RESID 96 (H): N 118.900 118.900 117.016 1.884 RESID 96 (H): CA 56.300 56.300 55.682 0.618 RESID 96 (H): CB 30.300 30.300 30.005 0.295 RESID 96 (H): H 8.190 8.190 8.460 -0.270 N HA C CA CB H RESID 3 (S): 1.126 0.010 -0.888 1.936 0.237 0.778 RESID 4 (T): 1.271 -0.037 -0.064 0.697 -1.428 -0.088 RESID 5 (F): -0.661 -0.411 ----- 1.375 0.346 0.530 RESID 6 (D): 1.092 -0.148 0.456 -0.463 0.590 -0.401 RESID 7 (R): -0.133 0.072 0.825 0.767 1.280 0.072 RESID 8 (V): 0.950 -0.252 -0.959 0.382 0.096 0.223 RESID 9 (A): 0.826 -0.246 -0.471 0.288 -0.632 0.760 RESID 10 (T): -2.087 -0.094 -1.099 -0.175 0.087 0.003 RESID 11 (I): -0.339 0.187 1.108 0.114 0.764 -0.155 RESID 12 (I): 3.061 -0.256 -1.375 1.859 0.145 0.576 RESID 13 (A): 0.178 0.324 1.093 0.495 0.506 0.388 RESID 14 (E): -1.973 0.105 0.606 -0.097 0.283 0.245 RESID 15 (T): 2.710 -0.249 1.383 1.582 0.193 0.669 RESID 16 (C): -3.168 -0.121 -0.155 -0.137 -0.492 0.646 RESID 17 (D): 0.033 0.067 -0.051 -0.568 0.458 -0.444 RESID 18 (I): 5.673 -0.141 0.792 0.104 1.163 -0.170 RESID 19 (P): ----- -0.350 2.286 0.307 -0.539 ----- RESID 20 (R): 3.549 -0.084 0.131 0.398 0.289 0.347 RESID 21 (E): -0.518 0.133 -0.159 0.074 -0.401 1.375 RESID 22 (T): 0.776 -0.084 -1.888 0.567 0.481 0.014 RESID 23 (I): -3.246 -0.234 -0.940 2.290 1.435 0.299 RESID 24 (T): -1.733 0.416 -0.324 -0.357 0.760 0.758 RESID 25 (P): ----- -0.176 -1.280 -0.031 0.377 ----- RESID 26 (E): -1.286 -0.136 0.820 0.789 0.680 -1.105 RESID 27 (S): 1.657 -0.115 -1.687 2.224 -0.018 0.521 RESID 28 (H): -0.052 -0.103 2.390 -0.036 0.905 2.185 RESID 29 (A): -1.301 -0.053 -2.925 0.316 0.094 0.674 RESID 30 (I): -3.029 -0.119 ----- -1.047 0.455 0.595 RESID 31 (D): 1.445 -0.201 -0.428 0.661 -1.009 0.122 RESID 32 (D): -4.570 0.359 -0.430 -0.355 0.211 0.436 RESID 33 (L): -4.374 0.203 -0.305 -0.563 -1.100 -0.639 RESID 34 (G): -0.144 ----- -0.026 1.366 ----- -0.282 RESID 35 (I): -0.025 -0.155 0.015 1.644 -1.225 0.399 RESID 36 (D): -1.049 0.212 -0.101 -1.328 0.270 0.125 RESID 37 (S): -3.240 -0.129 0.452 0.120 -0.464 -0.200 RESID 38 (L): 5.767 -0.045 2.155 0.164 -0.320 -0.031 RESID 39 (D): 1.673 0.058 0.857 -0.314 -0.058 0.450 RESID 40 (F): -1.180 -0.252 0.605 1.571 -0.988 0.525 RESID 41 (L): -0.949 0.130 0.686 -0.027 -0.268 -0.171 RESID 42 (D): 0.569 0.166 1.202 0.303 -0.523 -0.428 RESID 43 (I): 3.112 -0.199 -0.581 0.585 0.188 0.847 RESID 44 (A): 0.205 -0.108 -0.827 1.053 0.380 0.840 RESID 45 (F): -3.232 0.471 1.527 -0.845 -0.372 -0.094 RESID 46 (A): -1.002 0.259 1.656 -0.028 1.113 0.012 RESID 47 (I): 4.312 0.019 -0.455 0.570 0.297 1.257 RESID 48 (D): 3.202 0.196 2.014 -0.477 -0.414 0.803 RESID 49 (K): -1.339 0.098 -0.020 0.049 0.372 -0.045 RESID 50 (A): -0.793 -0.044 0.548 0.183 0.326 0.696 RESID 51 (F): -2.895 -0.001 0.358 -0.063 0.352 0.519 RESID 52 (G): 3.409 ----- 0.373 1.770 ----- 0.328 RESID 53 (I): -3.631 0.172 -0.243 0.175 2.085 -0.507 RESID 54 (K): -3.408 -0.156 0.042 -1.099 0.737 -0.382 RESID 55 (L): 1.858 -0.494 1.348 0.619 0.058 2.194 RESID 56 (P): ----- 0.414 -1.174 -0.496 -2.297 ----- RESID 57 (L): 0.261 -0.404 1.466 0.178 0.274 -0.071 RESID 58 (E): 1.284 -0.069 -0.070 0.706 0.094 0.207 RESID 59 (K): 1.452 -0.020 0.152 -0.232 0.151 -0.399 RESID 60 (W): 0.723 -0.032 -0.749 -1.081 0.283 0.017 RESID 61 (T): -3.773 -0.316 -0.429 -0.299 0.358 0.008 RESID 62 (Q): 2.053 -0.075 -0.751 -0.074 -0.459 0.137 RESID 63 (E): -1.570 -0.071 0.790 0.792 1.006 0.012 RESID 64 (V): 1.098 -0.130 1.366 -0.146 0.812 0.202 RESID 65 (N): 1.346 -0.033 0.666 0.346 -0.096 0.361 RESID 66 (D): 0.716 -0.023 0.485 1.325 0.131 0.552 RESID 67 (G): 0.114 ----- -0.939 -0.069 ----- 0.573 RESID 68 (K): -0.179 0.209 -1.486 -1.430 0.693 0.012 RESID 69 (A): 1.129 -0.051 0.789 -0.982 2.884 0.014 RESID 70 (T): -1.023 -0.029 -0.501 -0.877 -0.412 -0.112 RESID 71 (T): -1.136 -0.154 0.963 -0.923 0.167 0.454 RESID 72 (E): 0.490 -0.262 -1.264 0.311 0.681 -0.284 RESID 73 (Q): -0.543 -0.130 -3.204 0.120 0.254 -0.372 RESID 74 (Y): -0.741 0.097 -2.244 -0.838 0.958 -1.064 RESID 75 (F): -8.868 0.193 3.956 -0.758 0.756 -0.127 RESID 76 (V): 0.637 0.357 3.703 1.719 -2.487 -0.660 RESID 77 (L): 3.235 -0.051 -0.073 0.262 0.094 0.216 RESID 78 (K): -2.166 0.321 -0.860 -0.156 -0.578 1.114 RESID 79 (N): 2.109 0.165 -1.316 -0.613 -0.954 -0.313 RESID 80 (L): 1.517 0.030 0.615 0.628 -0.889 -0.395 RESID 81 (A): -1.844 -0.036 -1.449 0.406 -0.706 0.618 RESID 82 (A): -2.065 0.182 0.987 0.505 -0.321 -0.407 RESID 83 (R): -0.314 0.259 1.415 0.500 2.397 0.568 RESID 84 (I): 1.131 -0.167 -0.309 0.678 0.387 0.117 RESID 85 (D): 0.366 0.234 1.580 0.581 -1.413 0.419 RESID 86 (E): 1.811 0.055 0.386 0.405 -0.249 0.248 RESID 87 (L): 2.228 0.144 1.449 0.227 0.157 0.053 RESID 88 (V): 4.400 -0.234 1.545 0.497 1.016 0.951 RESID 89 (A): 1.590 -0.065 0.802 0.071 -0.447 0.253 RESID 90 (A): -0.759 0.124 0.125 -0.839 -0.127 0.079 RESID 91 (K): 2.690 -0.142 -0.455 0.648 -0.228 -0.229 RESID 92 (G): -0.573 ----- -0.308 0.116 ----- 0.359 RESID 93 (A): -0.597 0.069 -0.231 -1.292 0.221 0.320 RESID 94 (L): 3.628 -0.078 0.610 -0.138 -0.238 0.365 RESID 95 (E): 1.666 -0.217 0.999 1.512 -0.205 0.455 RESID 96 (H): 1.884 ----- ----- 0.618 0.295 -0.270 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 91 Average Difference: -0.115 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 98 Average Difference: -0.008 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 92 Average Difference: -0.167 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 95 Average Difference: -0.227 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 91 Average Difference: -0.118 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 91 Average Difference: -0.220 +/- 0.552 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 3.931 0.649 RESID 2 (T): C 174.500 174.500 173.685 0.815 RESID 2 (T): CA 61.700 61.700 62.516 -0.816 RESID 2 (T): CB 70.400 70.400 68.326 2.074 RESID 3 (S): N 120.600 120.600 115.177 5.423 RESID 3 (S): HA 4.770 4.770 4.483 0.287 RESID 3 (S): C 175.100 175.100 176.072 -0.972 RESID 3 (S): CA 58.300 58.300 58.607 -0.307 RESID 3 (S): CB 65.000 65.000 64.761 0.239 RESID 3 (S): H 9.110 9.110 7.729 1.381 RESID 4 (T): N 120.500 120.500 122.764 -2.264 RESID 4 (T): HA 4.230 4.230 4.180 0.050 RESID 4 (T): C 176.200 176.200 176.220 -0.020 RESID 4 (T): CA 67.700 67.700 66.755 0.945 RESID 4 (T): CB 67.500 67.500 68.908 -1.408 RESID 4 (T): H 8.900 8.900 9.045 -0.145 RESID 5 (F): N 121.100 121.100 121.819 -0.719 RESID 5 (F): HA 3.800 3.800 4.148 -0.348 RESID 5 (F): CA 62.700 62.700 61.309 1.391 RESID 5 (F): CB 38.700 38.700 38.714 -0.014 RESID 5 (F): H 9.110 9.110 7.759 1.351 RESID 6 (D): N 119.800 119.800 118.657 1.143 RESID 6 (D): HA 3.840 3.840 3.802 0.038 RESID 6 (D): C 179.200 179.200 178.162 1.038 RESID 6 (D): CA 57.900 57.900 57.762 0.138 RESID 6 (D): CB 40.900 40.900 40.823 0.077 RESID 6 (D): H 8.110 8.110 7.802 0.308 RESID 7 (R): N 119.100 119.100 118.035 1.065 RESID 7 (R): HA 4.070 4.070 4.105 -0.035 RESID 7 (R): C 179.400 179.400 179.104 0.296 RESID 7 (R): CA 59.300 59.300 58.144 1.156 RESID 7 (R): CB 31.100 31.100 29.992 1.108 RESID 7 (R): H 8.020 8.020 7.610 0.410 RESID 8 (V): N 120.600 120.600 120.120 0.480 RESID 8 (V): HA 3.510 3.510 3.792 -0.282 RESID 8 (V): C 176.800 176.800 177.608 -0.808 RESID 8 (V): CA 67.000 67.000 66.474 0.526 RESID 8 (V): CB 31.600 31.600 31.592 0.008 RESID 8 (V): H 8.540 8.540 8.245 0.295 RESID 9 (A): N 122.800 122.800 121.750 1.050 RESID 9 (A): HA 3.670 3.670 3.947 -0.277 RESID 9 (A): C 179.000 179.000 179.494 -0.494 RESID 9 (A): CA 55.800 55.800 55.356 0.444 RESID 9 (A): CB 17.200 17.200 17.809 -0.609 RESID 9 (A): H 8.930 8.930 8.475 0.455 RESID 10 (T): N 114.200 114.200 116.418 -2.218 RESID 10 (T): HA 3.800 3.800 4.023 -0.223 RESID 10 (T): C 175.500 175.500 176.389 -0.889 RESID 10 (T): CA 67.400 67.400 67.275 0.125 RESID 10 (T): CB 68.900 68.900 68.550 0.350 RESID 10 (T): H 7.790 7.790 7.504 0.286 RESID 11 (I): N 122.000 122.000 122.109 -0.109 RESID 11 (I): HA 3.880 3.880 3.609 0.271 RESID 11 (I): C 179.700 179.700 178.105 1.595 RESID 11 (I): CA 65.500 65.500 65.641 -0.141 RESID 11 (I): CB 38.600 38.600 37.658 0.942 RESID 11 (I): H 7.760 7.760 7.673 0.087 RESID 12 (I): N 123.000 123.000 119.631 3.369 RESID 12 (I): HA 3.410 3.410 3.678 -0.268 RESID 12 (I): C 176.800 176.800 177.933 -1.133 RESID 12 (I): CA 67.000 67.000 65.490 1.510 RESID 12 (I): CB 37.900 37.900 37.617 0.283 RESID 12 (I): H 8.760 8.760 8.324 0.436 RESID 13 (A): N 122.500 122.500 122.766 -0.266 RESID 13 (A): HA 4.270 4.270 4.108 0.162 RESID 13 (A): C 180.700 180.700 180.229 0.471 RESID 13 (A): CA 55.900 55.900 55.239 0.662 RESID 13 (A): CB 18.600 18.600 18.297 0.304 RESID 13 (A): H 8.430 8.430 8.036 0.394 RESID 14 (E): N 114.400 114.400 116.543 -2.143 RESID 14 (E): HA 4.190 4.190 4.157 0.033 RESID 14 (E): C 179.100 179.100 179.018 0.082 RESID 14 (E): CA 58.400 58.400 58.174 0.226 RESID 14 (E): CB 30.000 30.000 29.159 0.841 RESID 14 (E): H 8.290 8.290 8.161 0.129 RESID 15 (T): N 115.300 115.300 114.738 0.562 RESID 15 (T): HA 4.080 4.080 4.182 -0.102 RESID 15 (T): C 176.200 176.200 175.970 0.230 RESID 15 (T): CA 66.500 66.500 65.469 1.031 RESID 15 (T): CB 69.400 69.400 69.341 0.059 RESID 15 (T): H 8.400 8.400 8.196 0.204 RESID 16 (C): N 116.000 116.000 118.443 -2.443 RESID 16 (C): HA 4.570 4.570 4.585 -0.015 RESID 16 (C): C 173.700 173.700 174.194 -0.494 RESID 16 (C): CA 59.200 59.200 58.163 1.037 RESID 16 (C): CB 29.600 29.600 27.781 1.819 RESID 16 (C): H 8.150 8.150 8.135 0.015 RESID 17 (D): N 119.800 119.800 119.624 0.176 RESID 17 (D): HA 4.410 4.410 4.370 0.040 RESID 17 (D): C 174.700 174.700 174.763 -0.063 RESID 17 (D): CA 55.200 55.200 55.288 -0.088 RESID 17 (D): CB 38.900 38.900 39.433 -0.533 RESID 17 (D): H 7.730 7.730 8.130 -0.400 RESID 18 (I): N 119.100 119.100 115.229 3.871 RESID 18 (I): HA 4.590 4.590 4.754 -0.164 RESID 18 (I): C 174.200 174.200 173.387 0.813 RESID 18 (I): CA 57.800 57.800 57.882 -0.082 RESID 18 (I): CB 42.000 42.000 41.104 0.896 RESID 18 (I): H 7.420 7.420 7.868 -0.448 RESID 19 (P): HA 4.370 4.370 4.619 -0.249 RESID 19 (P): C 179.400 179.400 177.463 1.937 RESID 19 (P): CA 63.100 63.100 62.913 0.186 RESID 19 (P): CB 32.100 32.100 32.527 -0.427 RESID 20 (R): N 129.000 129.000 125.845 3.155 RESID 20 (R): HA 3.860 3.860 3.919 -0.059 RESID 20 (R): C 178.500 178.500 178.451 0.049 RESID 20 (R): CA 58.800 58.800 59.440 -0.639 RESID 20 (R): CB 29.500 29.500 30.040 -0.540 RESID 20 (R): H 9.150 9.150 8.859 0.291 RESID 21 (E): N 117.300 117.300 114.277 3.023 RESID 21 (E): HA 4.300 4.300 4.168 0.132 RESID 21 (E): C 177.200 177.200 177.114 0.086 RESID 21 (E): CA 58.600 58.600 58.687 -0.087 RESID 21 (E): CB 28.500 28.500 28.959 -0.459 RESID 21 (E): H 9.830 9.830 8.520 1.310 RESID 22 (T): N 110.100 110.100 110.408 -0.308 RESID 22 (T): HA 4.340 4.340 4.316 0.024 RESID 22 (T): C 173.000 173.000 175.118 -2.118 RESID 22 (T): CA 62.300 62.300 63.204 -0.904 RESID 22 (T): CB 70.000 70.000 69.214 0.786 RESID 22 (T): H 7.780 7.780 7.615 0.165 RESID 23 (I): N 122.500 122.500 124.967 -2.467 RESID 23 (I): HA 4.000 4.000 4.250 -0.250 RESID 23 (I): C 174.700 174.700 176.161 -1.461 RESID 23 (I): CA 62.600 62.600 60.469 2.131 RESID 23 (I): CB 38.500 38.500 36.939 1.561 RESID 23 (I): H 7.590 7.590 7.367 0.223 RESID 24 (T): N 118.700 118.700 119.520 -0.820 RESID 24 (T): HA 5.290 5.290 4.821 0.469 RESID 24 (T): C 174.300 174.300 175.048 -0.748 RESID 24 (T): CA 59.000 59.000 59.324 -0.324 RESID 24 (T): CB 69.800 69.800 69.216 0.584 RESID 24 (T): H 8.620 8.620 8.347 0.273 RESID 25 (P): HA 3.770 3.770 2.977 0.793 RESID 25 (P): C 176.200 176.200 177.051 -0.851 RESID 25 (P): CA 64.900 64.900 64.608 0.293 RESID 25 (P): CB 31.800 31.800 31.336 0.464 RESID 26 (E): N 110.800 110.800 115.435 -4.635 RESID 26 (E): HA 4.170 4.170 4.356 -0.186 RESID 26 (E): C 176.900 176.900 175.740 1.160 RESID 26 (E): CA 56.300 56.300 55.054 1.246 RESID 26 (E): CB 29.500 29.500 29.267 0.233 RESID 26 (E): H 7.380 7.380 8.330 -0.950 RESID 27 (S): N 118.100 118.100 117.194 0.906 RESID 27 (S): HA 4.300 4.300 4.421 -0.121 RESID 27 (S): C 172.100 172.100 173.660 -1.560 RESID 27 (S): CA 61.000 61.000 59.544 1.456 RESID 27 (S): CB 64.200 64.200 63.914 0.286 RESID 27 (S): H 8.050 8.050 7.448 0.602 RESID 28 (H): N 128.100 128.100 127.055 1.045 RESID 28 (H): HA 4.740 4.740 4.756 -0.016 RESID 28 (H): C 178.200 178.200 175.796 2.404 RESID 28 (H): CA 56.300 56.300 56.458 -0.158 RESID 28 (H): CB 32.600 32.600 30.505 2.095 RESID 28 (H): H 10.680 10.680 9.081 1.599 RESID 29 (A): N 130.100 130.100 131.762 -1.662 RESID 29 (A): HA 3.950 3.950 4.069 -0.119 RESID 29 (A): C 175.700 175.700 178.441 -2.741 RESID 29 (A): CA 55.900 55.900 55.625 0.275 RESID 29 (A): CB 18.800 18.800 18.842 -0.042 RESID 29 (A): H 9.290 9.290 8.648 0.642 RESID 30 (I): N 113.300 113.300 116.086 -2.786 RESID 30 (I): HA 4.210 4.210 4.431 -0.221 RESID 30 (I): CA 62.900 62.900 63.759 -0.859 RESID 30 (I): CB 39.100 39.100 38.641 0.459 RESID 30 (I): H 8.550 8.550 7.724 0.826 RESID 31 (D): N 120.600 120.600 118.513 2.087 RESID 31 (D): HA 4.180 4.180 4.331 -0.151 RESID 31 (D): C 177.200 177.200 177.941 -0.741 RESID 31 (D): CA 57.500 57.500 57.139 0.361 RESID 31 (D): CB 40.000 40.000 41.019 -1.019 RESID 31 (D): H 8.480 8.480 8.362 0.118 RESID 32 (D): N 114.200 114.200 118.959 -4.759 RESID 32 (D): HA 5.060 5.060 4.567 0.493 RESID 32 (D): C 177.500 177.500 178.323 -0.823 RESID 32 (D): CA 56.000 56.000 56.298 -0.298 RESID 32 (D): CB 42.200 42.200 41.667 0.533 RESID 32 (D): H 8.460 8.460 8.075 0.385 RESID 33 (L): N 113.800 113.800 118.149 -4.349 RESID 33 (L): HA 4.470 4.470 4.278 0.192 RESID 33 (L): C 177.400 177.400 177.913 -0.513 RESID 33 (L): CA 54.900 54.900 55.517 -0.617 RESID 33 (L): CB 41.200 41.200 42.595 -1.395 RESID 33 (L): H 7.220 7.220 7.931 -0.711 RESID 34 (G): N 107.000 107.000 107.605 -0.605 RESID 34 (G): C 174.500 174.500 174.471 0.029 RESID 34 (G): CA 46.900 46.900 45.420 1.480 RESID 34 (G): H 7.320 7.320 7.689 -0.369 RESID 35 (I): N 121.100 121.100 121.045 0.055 RESID 35 (I): HA 4.070 4.070 4.240 -0.170 RESID 35 (I): C 175.300 175.300 175.364 -0.064 RESID 35 (I): CA 62.000 62.000 60.584 1.416 RESID 35 (I): CB 37.600 37.600 38.923 -1.323 RESID 35 (I): H 7.880 7.880 7.561 0.319 RESID 36 (D): N 127.300 127.300 128.834 -1.534 RESID 36 (D): HA 4.810 4.810 4.599 0.211 RESID 36 (D): C 177.100 177.100 177.076 0.024 RESID 36 (D): CA 52.600 52.600 53.719 -1.119 RESID 36 (D): CB 42.600 42.600 43.154 -0.554 RESID 36 (D): H 8.790 8.790 8.777 0.013 RESID 37 (S): N 114.200 114.200 119.187 -4.987 RESID 37 (S): HA 4.070 4.070 4.259 -0.189 RESID 37 (S): C 176.900 176.900 176.464 0.436 RESID 37 (S): CA 62.100 62.100 61.506 0.594 RESID 37 (S): CB 62.800 62.800 62.973 -0.173 RESID 37 (S): H 8.370 8.370 8.710 -0.340 RESID 38 (L): N 122.800 122.800 118.058 4.742 RESID 38 (L): HA 4.230 4.230 4.412 -0.182 RESID 38 (L): C 180.100 180.100 178.103 1.997 RESID 38 (L): CA 57.800 57.800 57.683 0.117 RESID 38 (L): CB 41.000 41.000 41.416 -0.416 RESID 38 (L): H 7.970 7.970 7.937 0.033 RESID 39 (D): N 121.500 121.500 119.414 2.086 RESID 39 (D): HA 4.450 4.450 4.500 -0.050 RESID 39 (D): C 179.000 179.000 178.171 0.829 RESID 39 (D): CA 57.000 57.000 56.814 0.186 RESID 39 (D): CB 41.200 41.200 41.852 -0.652 RESID 39 (D): H 8.350 8.350 7.618 0.732 RESID 40 (F): N 118.800 118.800 121.396 -2.596 RESID 40 (F): HA 4.070 4.070 4.281 -0.211 RESID 40 (F): C 177.500 177.500 177.050 0.450 RESID 40 (F): CA 61.800 61.800 60.495 1.305 RESID 40 (F): CB 38.400 38.400 39.327 -0.927 RESID 40 (F): H 8.600 8.600 8.223 0.377 RESID 41 (L): N 118.900 118.900 119.575 -0.675 RESID 41 (L): HA 3.980 3.980 3.824 0.156 RESID 41 (L): C 179.300 179.300 178.602 0.698 RESID 41 (L): CA 58.400 58.400 58.208 0.192 RESID 41 (L): CB 41.000 41.000 41.250 -0.250 RESID 41 (L): H 7.610 7.610 7.977 -0.367 RESID 42 (D): N 119.600 119.600 119.158 0.442 RESID 42 (D): HA 4.590 4.590 4.511 0.079 RESID 42 (D): C 179.800 179.800 178.579 1.221 RESID 42 (D): CA 57.600 57.600 57.074 0.526 RESID 42 (D): CB 40.300 40.300 40.880 -0.580 RESID 42 (D): H 7.350 7.350 7.691 -0.341 RESID 43 (I): N 122.500 122.500 120.237 2.263 RESID 43 (I): HA 3.520 3.520 3.616 -0.096 RESID 43 (I): C 177.100 177.100 177.841 -0.741 RESID 43 (I): CA 65.200 65.200 65.011 0.189 RESID 43 (I): CB 37.900 37.900 37.617 0.283 RESID 43 (I): H 8.080 8.080 7.210 0.870 RESID 44 (A): N 122.500 122.500 121.887 0.613 RESID 44 (A): HA 3.860 3.860 3.975 -0.115 RESID 44 (A): C 178.500 178.500 179.401 -0.901 RESID 44 (A): CA 55.700 55.700 54.815 0.885 RESID 44 (A): CB 18.300 18.300 18.050 0.250 RESID 44 (A): H 8.840 8.840 7.943 0.897 RESID 45 (F): N 117.300 117.300 120.085 -2.785 RESID 45 (F): HA 4.500 4.500 4.072 0.428 RESID 45 (F): C 178.300 178.300 176.747 1.553 RESID 45 (F): CA 60.600 60.600 60.335 0.265 RESID 45 (F): CB 38.700 38.700 38.984 -0.284 RESID 45 (F): H 8.100 8.100 8.179 -0.079 RESID 46 (A): N 121.500 121.500 122.598 -1.098 RESID 46 (A): HA 4.170 4.170 3.865 0.305 RESID 46 (A): C 181.400 181.400 179.386 2.014 RESID 46 (A): CA 55.000 55.000 55.003 -0.003 RESID 46 (A): CB 19.200 19.200 18.293 0.907 RESID 46 (A): H 7.770 7.770 7.818 -0.048 RESID 47 (I): N 122.800 122.800 119.229 3.571 RESID 47 (I): HA 3.780 3.780 3.736 0.044 RESID 47 (I): C 177.000 177.000 177.520 -0.520 RESID 47 (I): CA 66.000 66.000 65.825 0.175 RESID 47 (I): CB 38.000 38.000 37.545 0.455 RESID 47 (I): H 8.970 8.970 7.981 0.989 RESID 48 (D): N 123.700 123.700 120.425 3.275 RESID 48 (D): HA 4.370 4.370 4.214 0.156 RESID 48 (D): C 180.200 180.200 178.506 1.694 RESID 48 (D): CA 57.700 57.700 58.144 -0.444 RESID 48 (D): CB 40.300 40.300 40.789 -0.489 RESID 48 (D): H 8.960 8.960 8.315 0.645 RESID 49 (K): N 117.500 117.500 118.354 -0.854 RESID 49 (K): HA 4.020 4.020 3.927 0.093 RESID 49 (K): C 178.800 178.800 179.234 -0.434 RESID 49 (K): CA 58.600 58.600 58.736 -0.136 RESID 49 (K): CB 32.600 32.600 32.245 0.355 RESID 49 (K): H 7.600 7.600 7.457 0.143 RESID 50 (A): N 120.900 120.900 122.303 -1.403 RESID 50 (A): HA 4.030 4.030 4.074 -0.044 RESID 50 (A): C 179.400 179.400 178.968 0.432 RESID 50 (A): CA 54.600 54.600 54.453 0.147 RESID 50 (A): CB 19.100 19.100 18.620 0.480 RESID 50 (A): H 8.150 8.150 7.738 0.412 RESID 51 (F): N 111.500 111.500 115.398 -3.898 RESID 51 (F): HA 4.540 4.540 4.373 0.167 RESID 51 (F): C 176.200 176.200 175.723 0.477 RESID 51 (F): CA 58.400 58.400 58.398 0.002 RESID 51 (F): CB 40.500 40.500 39.620 0.880 RESID 51 (F): H 8.630 8.630 8.126 0.504 RESID 52 (G): N 111.900 111.900 107.996 3.904 RESID 52 (G): C 174.900 174.900 174.072 0.828 RESID 52 (G): CA 47.500 47.500 45.530 1.970 RESID 52 (G): H 8.160 8.160 7.655 0.505 RESID 53 (I): N 110.700 110.700 112.903 -2.203 RESID 53 (I): HA 4.670 4.670 4.590 0.080 RESID 53 (I): C 173.500 173.500 174.178 -0.678 RESID 53 (I): CA 58.600 58.600 58.261 0.339 RESID 53 (I): CB 42.900 42.900 40.814 2.086 RESID 53 (I): H 7.460 7.460 7.625 -0.165 RESID 54 (K): N 119.700 119.700 121.094 -1.394 RESID 54 (K): HA 4.610 4.610 4.733 -0.123 RESID 54 (K): C 175.900 175.900 175.405 0.495 RESID 54 (K): CA 53.300 53.300 54.432 -1.132 RESID 54 (K): CB 33.000 33.000 32.561 0.439 RESID 54 (K): H 7.970 7.970 8.170 -0.200 RESID 55 (L): N 130.500 130.500 126.990 3.510 RESID 55 (L): HA 3.850 3.850 4.384 -0.534 RESID 55 (L): C 177.200 177.200 176.465 0.735 RESID 55 (L): CA 53.300 53.300 52.379 0.921 RESID 55 (L): CB 42.000 42.000 41.583 0.417 RESID 55 (L): H 10.560 10.560 8.579 1.981 RESID 56 (P): HA 4.600 4.600 4.248 0.352 RESID 56 (P): C 174.600 174.600 176.078 -1.478 RESID 56 (P): CA 61.500 61.500 62.020 -0.520 RESID 56 (P): CB 27.400 27.400 30.007 -2.607 RESID 57 (L): N 121.500 121.500 122.030 -0.530 RESID 57 (L): HA 3.410 3.410 3.481 -0.071 RESID 57 (L): C 179.100 179.100 177.601 1.499 RESID 57 (L): CA 58.200 58.200 57.910 0.290 RESID 57 (L): CB 42.100 42.100 41.767 0.333 RESID 57 (L): H 7.470 7.470 7.614 -0.144 RESID 58 (E): N 119.100 119.100 117.623 1.477 RESID 58 (E): HA 3.980 3.980 3.917 0.063 RESID 58 (E): C 178.500 178.500 178.503 -0.003 RESID 58 (E): CA 59.900 59.900 59.315 0.585 RESID 58 (E): CB 28.700 28.700 28.551 0.149 RESID 58 (E): H 8.840 8.840 8.588 0.252 RESID 59 (K): N 121.900 121.900 121.134 0.766 RESID 59 (K): HA 4.100 4.100 4.132 -0.032 RESID 59 (K): C 178.700 178.700 178.434 0.266 RESID 59 (K): CA 58.900 58.900 58.282 0.618 RESID 59 (K): CB 32.200 32.200 31.831 0.369 RESID 59 (K): H 7.420 7.420 7.180 0.240 RESID 60 (W): N 119.900 119.900 119.069 0.831 RESID 60 (W): HA 4.200 4.200 3.918 0.282 RESID 60 (W): C 178.300 178.300 178.914 -0.614 RESID 60 (W): CA 57.700 57.700 58.257 -0.557 RESID 60 (W): CB 28.600 28.600 28.153 0.447 RESID 60 (W): H 8.120 8.120 8.041 0.079 RESID 61 (T): N 113.100 113.100 115.670 -2.570 RESID 61 (T): HA 3.870 3.870 4.155 -0.285 RESID 61 (T): C 176.300 176.300 176.827 -0.527 RESID 61 (T): CA 67.100 67.100 67.211 -0.111 RESID 61 (T): CB 68.900 68.900 68.299 0.601 RESID 61 (T): H 8.430 8.430 8.355 0.075 RESID 62 (Q): N 122.300 122.300 121.319 0.981 RESID 62 (Q): HA 4.040 4.040 4.046 -0.006 RESID 62 (Q): C 177.900 177.900 178.223 -0.323 RESID 62 (Q): CA 59.000 59.000 59.326 -0.326 RESID 62 (Q): CB 28.100 28.100 28.523 -0.423 RESID 62 (Q): H 7.820 7.820 7.726 0.094 RESID 63 (E): N 119.000 119.000 119.742 -0.742 RESID 63 (E): HA 4.070 4.070 4.110 -0.040 RESID 63 (E): C 180.000 180.000 179.236 0.764 RESID 63 (E): CA 60.200 60.200 59.256 0.944 RESID 63 (E): CB 30.400 30.400 29.298 1.102 RESID 63 (E): H 8.420 8.420 8.077 0.343 RESID 64 (V): N 119.600 119.600 119.722 -0.122 RESID 64 (V): HA 4.120 4.120 4.246 -0.126 RESID 64 (V): C 180.600 180.600 179.164 1.436 RESID 64 (V): CA 65.400 65.400 65.800 -0.400 RESID 64 (V): CB 31.900 31.900 31.231 0.669 RESID 64 (V): H 8.160 8.160 7.732 0.428 RESID 65 (N): N 121.600 121.600 119.408 2.192 RESID 65 (N): HA 4.510 4.510 4.524 -0.014 RESID 65 (N): C 177.300 177.300 176.552 0.748 RESID 65 (N): CA 56.300 56.300 56.142 0.158 RESID 65 (N): CB 38.100 38.100 38.473 -0.373 RESID 65 (N): H 8.510 8.510 8.212 0.298 RESID 66 (D): N 117.800 117.800 117.387 0.413 RESID 66 (D): HA 4.740 4.740 4.751 -0.011 RESID 66 (D): C 177.000 177.000 176.545 0.455 RESID 66 (D): CA 54.800 54.800 53.638 1.162 RESID 66 (D): CB 41.300 41.300 41.124 0.176 RESID 66 (D): H 8.460 8.460 7.911 0.549 RESID 67 (G): N 108.600 108.600 107.750 0.850 RESID 67 (G): C 174.800 174.800 175.674 -0.874 RESID 67 (G): CA 46.000 46.000 46.260 -0.260 RESID 67 (G): H 8.100 8.100 7.694 0.406 RESID 68 (K): N 118.800 118.800 119.282 -0.482 RESID 68 (K): HA 4.310 4.310 4.183 0.127 RESID 68 (K): C 175.100 175.100 176.633 -1.533 RESID 68 (K): CA 56.400 56.400 57.267 -0.867 RESID 68 (K): CB 33.500 33.500 33.308 0.192 RESID 68 (K): H 8.410 8.410 8.343 0.067 RESID 69 (A): N 120.400 120.400 120.898 -0.498 RESID 69 (A): HA 4.610 4.610 4.725 -0.115 RESID 69 (A): C 175.900 175.900 175.537 0.363 RESID 69 (A): CA 50.500 50.500 51.586 -1.085 RESID 69 (A): CB 24.000 24.000 21.301 2.699 RESID 69 (A): H 7.510 7.510 7.598 -0.088 RESID 70 (T): N 109.800 109.800 114.453 -4.653 RESID 70 (T): HA 4.750 4.750 4.707 0.043 RESID 70 (T): C 175.600 175.600 176.011 -0.411 RESID 70 (T): CA 59.600 59.600 60.610 -1.010 RESID 70 (T): CB 70.700 70.700 70.591 0.109 RESID 70 (T): H 7.960 7.960 8.277 -0.317 RESID 71 (T): N 111.400 111.400 116.881 -5.481 RESID 71 (T): HA 4.110 4.110 4.319 -0.209 RESID 71 (T): C 177.500 177.500 176.483 1.017 RESID 71 (T): CA 65.100 65.100 66.129 -1.029 RESID 71 (T): CB 68.900 68.900 68.368 0.532 RESID 71 (T): H 9.000 9.000 8.725 0.275 RESID 72 (E): N 122.100 122.100 121.227 0.873 RESID 72 (E): HA 3.860 3.860 3.943 -0.083 RESID 72 (E): C 177.500 177.500 178.777 -1.277 RESID 72 (E): CA 59.900 59.900 59.221 0.679 RESID 72 (E): CB 29.000 29.000 28.457 0.543 RESID 72 (E): H 8.820 8.820 8.947 -0.127 RESID 73 (Q): N 116.800 116.800 118.758 -1.958 RESID 73 (Q): HA 3.630 3.630 3.814 -0.184 RESID 73 (Q): C 174.000 174.000 177.641 -3.641 RESID 73 (Q): CA 58.000 58.000 58.171 -0.171 RESID 73 (Q): CB 28.600 28.600 28.509 0.091 RESID 73 (Q): H 7.300 7.300 7.738 -0.438 RESID 74 (Y): N 112.700 112.700 114.140 -1.440 RESID 74 (Y): HA 4.080 4.080 3.954 0.126 RESID 74 (Y): C 173.900 173.900 176.320 -2.420 RESID 74 (Y): CA 56.800 56.800 58.414 -1.614 RESID 74 (Y): CB 40.300 40.300 39.302 0.998 RESID 74 (Y): H 6.310 6.310 7.596 -1.286 RESID 75 (F): N 107.900 107.900 116.674 -8.774 RESID 75 (F): HA 4.660 4.660 4.472 0.188 RESID 75 (F): C 177.900 177.900 173.832 4.068 RESID 75 (F): CA 57.400 57.400 57.859 -0.459 RESID 75 (F): CB 39.700 39.700 39.318 0.382 RESID 75 (F): H 7.760 7.760 8.053 -0.293 RESID 76 (V): N 120.700 120.700 120.544 0.156 RESID 76 (V): HA 4.770 4.770 4.428 0.342 RESID 76 (V): C 180.000 180.000 176.385 3.615 RESID 76 (V): CA 62.900 62.900 61.200 1.700 RESID 76 (V): CB 31.200 31.200 33.277 -2.077 RESID 76 (V): H 7.010 7.010 7.664 -0.654 RESID 77 (L): N 131.600 131.600 128.735 2.865 RESID 77 (L): HA 4.030 4.030 4.115 -0.085 RESID 77 (L): C 179.000 179.000 179.010 -0.010 RESID 77 (L): CA 59.100 59.100 58.773 0.327 RESID 77 (L): CB 41.000 41.000 40.969 0.031 RESID 77 (L): H 8.880 8.880 8.939 -0.059 RESID 78 (K): N 116.600 116.600 118.180 -1.580 RESID 78 (K): HA 4.210 4.210 4.040 0.170 RESID 78 (K): C 178.000 178.000 178.677 -0.677 RESID 78 (K): CA 59.100 59.100 58.744 0.356 RESID 78 (K): CB 31.100 31.100 31.579 -0.479 RESID 78 (K): H 9.540 9.540 8.314 1.226 RESID 79 (N): N 121.400 121.400 119.664 1.736 RESID 79 (N): HA 4.650 4.650 4.421 0.229 RESID 79 (N): C 176.200 176.200 177.407 -1.207 RESID 79 (N): CA 54.600 54.600 55.438 -0.838 RESID 79 (N): CB 37.200 37.200 38.048 -0.848 RESID 79 (N): H 7.350 7.350 7.722 -0.372 RESID 80 (L): N 124.300 124.300 122.162 2.138 RESID 80 (L): HA 4.030 4.030 3.951 0.079 RESID 80 (L): C 178.700 178.700 178.095 0.605 RESID 80 (L): CA 58.800 58.800 58.208 0.592 RESID 80 (L): CB 40.800 40.800 41.555 -0.755 RESID 80 (L): H 8.260 8.260 8.492 -0.232 RESID 81 (A): N 118.100 118.100 120.188 -2.088 RESID 81 (A): HA 3.870 3.870 3.917 -0.047 RESID 81 (A): C 177.600 177.600 179.431 -1.831 RESID 81 (A): CA 55.200 55.200 55.084 0.116 RESID 81 (A): CB 17.300 17.300 17.861 -0.561 RESID 81 (A): H 8.580 8.580 7.779 0.801 RESID 82 (A): N 119.700 119.700 121.227 -1.527 RESID 82 (A): HA 4.210 4.210 3.915 0.295 RESID 82 (A): C 180.700 180.700 179.468 1.232 RESID 82 (A): CA 55.400 55.400 54.633 0.767 RESID 82 (A): CB 17.900 17.900 18.358 -0.458 RESID 82 (A): H 7.230 7.230 7.580 -0.350 RESID 83 (R): N 118.300 118.300 119.018 -0.718 RESID 83 (R): HA 4.340 4.340 3.966 0.374 RESID 83 (R): C 180.500 180.500 178.995 1.505 RESID 83 (R): CA 58.500 58.500 58.330 0.170 RESID 83 (R): CB 31.900 31.900 29.495 2.405 RESID 83 (R): H 8.520 8.520 7.967 0.553 RESID 84 (I): N 121.300 121.300 119.888 1.412 RESID 84 (I): HA 3.380 3.380 3.662 -0.282 RESID 84 (I): C 177.300 177.300 177.803 -0.503 RESID 84 (I): CA 66.200 66.200 65.305 0.895 RESID 84 (I): CB 37.700 37.700 37.396 0.304 RESID 84 (I): H 8.350 8.350 8.037 0.313 RESID 85 (D): N 120.200 120.200 120.116 0.084 RESID 85 (D): HA 4.410 4.410 4.275 0.135 RESID 85 (D): C 180.200 180.200 178.710 1.490 RESID 85 (D): CA 58.000 58.000 57.552 0.448 RESID 85 (D): CB 39.500 39.500 40.970 -1.470 RESID 85 (D): H 8.330 8.330 8.111 0.219 RESID 86 (E): N 121.100 121.100 119.089 2.011 RESID 86 (E): HA 4.120 4.120 4.130 -0.010 RESID 86 (E): C 179.800 179.800 179.437 0.363 RESID 86 (E): CA 59.300 59.300 58.901 0.399 RESID 86 (E): CB 29.500 29.500 29.454 0.046 RESID 86 (E): H 8.060 8.060 7.872 0.188 RESID 87 (L): N 122.700 122.700 120.064 2.636 RESID 87 (L): HA 4.200 4.200 4.120 0.080 RESID 87 (L): C 180.500 180.500 179.162 1.338 RESID 87 (L): CA 58.200 58.200 57.599 0.601 RESID 87 (L): CB 42.100 42.100 41.815 0.285 RESID 87 (L): H 8.090 8.090 7.634 0.456 RESID 88 (V): N 122.800 122.800 119.938 2.862 RESID 88 (V): HA 3.540 3.540 3.761 -0.221 RESID 88 (V): C 179.200 179.200 178.372 0.828 RESID 88 (V): CA 66.800 66.800 65.529 1.271 RESID 88 (V): CB 32.300 32.300 30.749 1.551 RESID 88 (V): H 9.030 9.030 8.212 0.818 RESID 89 (A): N 123.000 123.000 122.109 0.891 RESID 89 (A): HA 4.220 4.220 4.039 0.181 RESID 89 (A): C 180.000 180.000 179.425 0.575 RESID 89 (A): CA 54.700 54.700 55.264 -0.564 RESID 89 (A): CB 18.000 18.000 18.128 -0.128 RESID 89 (A): H 8.180 8.180 8.141 0.039 RESID 90 (A): N 120.100 120.100 120.728 -0.628 RESID 90 (A): HA 4.270 4.270 4.094 0.176 RESID 90 (A): C 179.200 179.200 179.523 -0.323 RESID 90 (A): CA 53.900 53.900 55.080 -1.179 RESID 90 (A): CB 18.500 18.500 18.630 -0.130 RESID 90 (A): H 7.850 7.850 7.996 -0.146 RESID 91 (K): N 119.000 119.000 117.195 1.805 RESID 91 (K): HA 4.190 4.190 4.109 0.081 RESID 91 (K): C 178.400 178.400 178.210 0.190 RESID 91 (K): CA 58.500 58.500 58.214 0.286 RESID 91 (K): CB 32.400 32.400 32.221 0.179 RESID 91 (K): H 7.680 7.680 7.974 -0.294 RESID 92 (G): N 107.100 107.100 106.678 0.422 RESID 92 (G): C 174.700 174.700 175.232 -0.532 RESID 92 (G): CA 46.000 46.000 45.619 0.381 RESID 92 (G): H 8.100 8.100 7.765 0.335 RESID 93 (A): N 123.200 123.200 123.179 0.021 RESID 93 (A): HA 4.300 4.300 4.343 -0.043 RESID 93 (A): C 178.300 178.300 178.159 0.141 RESID 93 (A): CA 53.100 53.100 52.455 0.645 RESID 93 (A): CB 19.000 19.000 19.104 -0.104 RESID 93 (A): H 7.900 7.900 7.756 0.144 RESID 94 (L): N 119.800 119.800 122.232 -2.432 RESID 94 (L): HA 4.270 4.270 4.248 0.022 RESID 94 (L): C 177.900 177.900 175.843 2.057 RESID 94 (L): CA 55.900 55.900 54.236 1.664 RESID 94 (L): CB 42.300 42.300 41.293 1.007 RESID 94 (L): H 7.940 7.940 7.452 0.488 RESID 95 (E): N 119.900 119.900 126.256 -6.356 RESID 95 (E): HA 4.190 4.190 4.319 -0.129 RESID 95 (E): C 176.500 176.500 176.416 0.084 RESID 95 (E): CA 56.900 56.900 56.053 0.847 RESID 95 (E): CB 30.200 30.200 30.057 0.143 RESID 95 (E): H 8.100 8.100 7.952 0.148 RESID 96 (H): N 118.900 118.900 114.216 4.684 RESID 96 (H): CA 56.300 56.300 57.038 -0.739 RESID 96 (H): CB 30.300 30.300 28.131 2.169 RESID 96 (H): H 8.190 8.190 8.652 -0.462 N HA C CA CB H RESID 3 (S): 5.423 0.287 -0.972 -0.307 0.239 1.381 RESID 4 (T): -2.264 0.050 -0.020 0.945 -1.408 -0.145 RESID 5 (F): -0.719 -0.348 ----- 1.391 -0.014 1.351 RESID 6 (D): 1.143 0.038 1.038 0.138 0.077 0.308 RESID 7 (R): 1.065 -0.035 0.296 1.156 1.108 0.410 RESID 8 (V): 0.480 -0.282 -0.808 0.526 0.008 0.295 RESID 9 (A): 1.050 -0.277 -0.494 0.444 -0.609 0.455 RESID 10 (T): -2.218 -0.223 -0.889 0.125 0.350 0.286 RESID 11 (I): -0.109 0.271 1.595 -0.141 0.942 0.087 RESID 12 (I): 3.369 -0.268 -1.133 1.510 0.283 0.436 RESID 13 (A): -0.266 0.162 0.471 0.662 0.304 0.394 RESID 14 (E): -2.143 0.033 0.082 0.226 0.841 0.129 RESID 15 (T): 0.562 -0.102 0.230 1.031 0.059 0.204 RESID 16 (C): -2.443 -0.015 -0.494 1.037 1.819 0.015 RESID 17 (D): 0.176 0.040 -0.063 -0.088 -0.533 -0.400 RESID 18 (I): 3.871 -0.164 0.813 -0.082 0.896 -0.448 RESID 19 (P): ----- -0.249 1.937 0.186 -0.427 ----- RESID 20 (R): 3.155 -0.059 0.049 -0.639 -0.540 0.291 RESID 21 (E): 3.023 0.132 0.086 -0.087 -0.459 1.310 RESID 22 (T): -0.308 0.024 -2.118 -0.904 0.786 0.165 RESID 23 (I): -2.467 -0.250 -1.461 2.131 1.561 0.223 RESID 24 (T): -0.820 0.469 -0.748 -0.324 0.584 0.273 RESID 25 (P): ----- 0.793 -0.851 0.293 0.464 ----- RESID 26 (E): -4.635 -0.186 1.160 1.246 0.233 -0.950 RESID 27 (S): 0.906 -0.121 -1.560 1.456 0.286 0.602 RESID 28 (H): 1.045 -0.016 2.404 -0.158 2.095 1.599 RESID 29 (A): -1.662 -0.119 -2.741 0.275 -0.042 0.642 RESID 30 (I): -2.786 -0.221 ----- -0.859 0.459 0.826 RESID 31 (D): 2.087 -0.151 -0.741 0.361 -1.019 0.118 RESID 32 (D): -4.759 0.493 -0.823 -0.298 0.533 0.385 RESID 33 (L): -4.349 0.192 -0.513 -0.617 -1.395 -0.711 RESID 34 (G): -0.605 ----- 0.029 1.480 ----- -0.369 RESID 35 (I): 0.055 -0.170 -0.064 1.416 -1.323 0.319 RESID 36 (D): -1.534 0.211 0.024 -1.119 -0.554 0.013 RESID 37 (S): -4.987 -0.189 0.436 0.594 -0.173 -0.340 RESID 38 (L): 4.742 -0.182 1.997 0.117 -0.416 0.033 RESID 39 (D): 2.086 -0.050 0.829 0.186 -0.652 0.732 RESID 40 (F): -2.596 -0.211 0.450 1.305 -0.927 0.377 RESID 41 (L): -0.675 0.156 0.698 0.192 -0.250 -0.367 RESID 42 (D): 0.442 0.079 1.221 0.526 -0.580 -0.341 RESID 43 (I): 2.263 -0.096 -0.741 0.189 0.283 0.870 RESID 44 (A): 0.613 -0.115 -0.901 0.885 0.250 0.897 RESID 45 (F): -2.785 0.428 1.553 0.265 -0.284 -0.079 RESID 46 (A): -1.098 0.305 2.014 -0.003 0.907 -0.048 RESID 47 (I): 3.571 0.044 -0.520 0.175 0.455 0.989 RESID 48 (D): 3.275 0.156 1.694 -0.444 -0.489 0.645 RESID 49 (K): -0.854 0.093 -0.434 -0.136 0.355 0.143 RESID 50 (A): -1.403 -0.044 0.432 0.147 0.480 0.412 RESID 51 (F): -3.898 0.167 0.477 0.002 0.880 0.504 RESID 52 (G): 3.904 ----- 0.828 1.970 ----- 0.505 RESID 53 (I): -2.203 0.080 -0.678 0.339 2.086 -0.165 RESID 54 (K): -1.394 -0.123 0.495 -1.132 0.439 -0.200 RESID 55 (L): 3.510 -0.534 0.735 0.921 0.417 1.981 RESID 56 (P): ----- 0.352 -1.478 -0.520 -2.607 ----- RESID 57 (L): -0.530 -0.071 1.499 0.290 0.333 -0.144 RESID 58 (E): 1.477 0.063 -0.003 0.585 0.149 0.252 RESID 59 (K): 0.766 -0.032 0.266 0.618 0.369 0.240 RESID 60 (W): 0.831 0.282 -0.614 -0.557 0.447 0.079 RESID 61 (T): -2.570 -0.285 -0.527 -0.111 0.601 0.075 RESID 62 (Q): 0.981 -0.006 -0.323 -0.326 -0.423 0.094 RESID 63 (E): -0.742 -0.040 0.764 0.944 1.102 0.343 RESID 64 (V): -0.122 -0.126 1.436 -0.400 0.669 0.428 RESID 65 (N): 2.192 -0.014 0.748 0.158 -0.373 0.298 RESID 66 (D): 0.413 -0.011 0.455 1.162 0.176 0.549 RESID 67 (G): 0.850 ----- -0.874 -0.260 ----- 0.406 RESID 68 (K): -0.482 0.127 -1.533 -0.867 0.192 0.067 RESID 69 (A): -0.498 -0.115 0.363 -1.085 2.699 -0.088 RESID 70 (T): -4.653 0.043 -0.411 -1.010 0.109 -0.317 RESID 71 (T): -5.481 -0.209 1.017 -1.029 0.532 0.275 RESID 72 (E): 0.873 -0.083 -1.277 0.679 0.543 -0.127 RESID 73 (Q): -1.958 -0.184 -3.641 -0.171 0.091 -0.438 RESID 74 (Y): -1.440 0.126 -2.420 -1.614 0.998 -1.286 RESID 75 (F): -8.774 0.188 4.068 -0.459 0.382 -0.293 RESID 76 (V): 0.156 0.342 3.615 1.700 -2.077 -0.654 RESID 77 (L): 2.865 -0.085 -0.010 0.327 0.031 -0.059 RESID 78 (K): -1.580 0.170 -0.677 0.356 -0.479 1.226 RESID 79 (N): 1.736 0.229 -1.207 -0.838 -0.848 -0.372 RESID 80 (L): 2.138 0.079 0.605 0.592 -0.755 -0.232 RESID 81 (A): -2.088 -0.047 -1.831 0.116 -0.561 0.801 RESID 82 (A): -1.527 0.295 1.232 0.767 -0.458 -0.350 RESID 83 (R): -0.718 0.374 1.505 0.170 2.405 0.553 RESID 84 (I): 1.412 -0.282 -0.503 0.895 0.304 0.313 RESID 85 (D): 0.084 0.135 1.490 0.448 -1.470 0.219 RESID 86 (E): 2.011 -0.010 0.363 0.399 0.046 0.188 RESID 87 (L): 2.636 0.080 1.338 0.601 0.285 0.456 RESID 88 (V): 2.862 -0.221 0.828 1.271 1.551 0.818 RESID 89 (A): 0.891 0.181 0.575 -0.564 -0.128 0.039 RESID 90 (A): -0.628 0.176 -0.323 -1.179 -0.130 -0.146 RESID 91 (K): 1.805 0.081 0.190 0.286 0.179 -0.294 RESID 92 (G): 0.422 ----- -0.532 0.381 ----- 0.335 RESID 93 (A): 0.021 -0.043 0.141 0.645 -0.104 0.144 RESID 94 (L): -2.432 0.022 2.057 1.664 1.007 0.488 RESID 95 (E): -6.356 -0.129 0.084 0.847 0.143 0.148 RESID 96 (H): 4.684 ----- ----- -0.739 2.169 -0.462 DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 91 Average Difference: 0.161 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 98 Average Difference: -0.042 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.248 ppm Count: 92 Average Difference: -0.126 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 0.810 ppm Count: 95 Average Difference: -0.230 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 91 Average Difference: -0.193 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 91 Average Difference: -0.216 +/- 0.533 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.596 -0.016 RESID 2 (T): C 174.500 174.500 173.675 0.825 RESID 2 (T): CA 61.700 61.700 61.939 -0.239 RESID 2 (T): CB 70.400 70.400 70.826 -0.426 RESID 3 (S): N 120.600 120.600 114.640 5.960 RESID 3 (S): HA 4.770 4.770 4.658 0.112 RESID 3 (S): C 175.100 175.100 174.483 0.617 RESID 3 (S): CA 58.300 58.300 57.041 1.259 RESID 3 (S): CB 65.000 65.000 64.298 0.702 RESID 3 (S): H 9.110 9.110 7.609 1.501 RESID 4 (T): N 120.500 120.500 119.890 0.610 RESID 4 (T): HA 4.230 4.230 4.214 0.016 RESID 4 (T): C 176.200 176.200 175.818 0.382 RESID 4 (T): CA 67.700 67.700 66.416 1.284 RESID 4 (T): CB 67.500 67.500 68.909 -1.409 RESID 4 (T): H 8.900 8.900 8.878 0.022 RESID 5 (F): N 121.100 121.100 122.212 -1.112 RESID 5 (F): HA 3.800 3.800 4.155 -0.355 RESID 5 (F): CA 62.700 62.700 61.035 1.665 RESID 5 (F): CB 38.700 38.700 38.578 0.122 RESID 5 (F): H 9.110 9.110 7.972 1.138 RESID 6 (D): N 119.800 119.800 119.124 0.676 RESID 6 (D): HA 3.840 3.840 3.935 -0.095 RESID 6 (D): C 179.200 179.200 178.414 0.786 RESID 6 (D): CA 57.900 57.900 57.759 0.141 RESID 6 (D): CB 40.900 40.900 40.669 0.231 RESID 6 (D): H 8.110 8.110 8.534 -0.424 RESID 7 (R): N 119.100 119.100 118.640 0.460 RESID 7 (R): HA 4.070 4.070 4.144 -0.074 RESID 7 (R): C 179.400 179.400 179.149 0.251 RESID 7 (R): CA 59.300 59.300 58.343 0.957 RESID 7 (R): CB 31.100 31.100 29.992 1.108 RESID 7 (R): H 8.020 8.020 7.621 0.399 RESID 8 (V): N 120.600 120.600 119.806 0.794 RESID 8 (V): HA 3.510 3.510 3.762 -0.252 RESID 8 (V): C 176.800 176.800 177.697 -0.897 RESID 8 (V): CA 67.000 67.000 66.427 0.573 RESID 8 (V): CB 31.600 31.600 31.508 0.092 RESID 8 (V): H 8.540 8.540 8.167 0.373 RESID 9 (A): N 122.800 122.800 121.886 0.914 RESID 9 (A): HA 3.670 3.670 3.998 -0.328 RESID 9 (A): C 179.000 179.000 179.514 -0.514 RESID 9 (A): CA 55.800 55.800 55.525 0.275 RESID 9 (A): CB 17.200 17.200 17.866 -0.666 RESID 9 (A): H 8.930 8.930 8.371 0.559 RESID 10 (T): N 114.200 114.200 116.176 -1.976 RESID 10 (T): HA 3.800 3.800 4.010 -0.210 RESID 10 (T): C 175.500 175.500 176.457 -0.957 RESID 10 (T): CA 67.400 67.400 67.346 0.054 RESID 10 (T): CB 68.900 68.900 68.597 0.303 RESID 10 (T): H 7.790 7.790 7.488 0.302 RESID 11 (I): N 122.000 122.000 122.494 -0.494 RESID 11 (I): HA 3.880 3.880 3.624 0.256 RESID 11 (I): C 179.700 179.700 178.184 1.516 RESID 11 (I): CA 65.500 65.500 65.748 -0.248 RESID 11 (I): CB 38.600 38.600 37.676 0.924 RESID 11 (I): H 7.760 7.760 7.795 -0.035 RESID 12 (I): N 123.000 123.000 119.511 3.489 RESID 12 (I): HA 3.410 3.410 3.554 -0.144 RESID 12 (I): C 176.800 176.800 177.948 -1.148 RESID 12 (I): CA 67.000 67.000 65.187 1.813 RESID 12 (I): CB 37.900 37.900 37.507 0.393 RESID 12 (I): H 8.760 8.760 7.923 0.837 RESID 13 (A): N 122.500 122.500 123.163 -0.663 RESID 13 (A): HA 4.270 4.270 4.077 0.193 RESID 13 (A): C 180.700 180.700 180.272 0.428 RESID 13 (A): CA 55.900 55.900 55.071 0.829 RESID 13 (A): CB 18.600 18.600 18.182 0.418 RESID 13 (A): H 8.430 8.430 8.138 0.292 RESID 14 (E): N 114.400 114.400 117.348 -2.948 RESID 14 (E): HA 4.190 4.190 4.067 0.123 RESID 14 (E): C 179.100 179.100 178.832 0.268 RESID 14 (E): CA 58.400 58.400 58.541 -0.141 RESID 14 (E): CB 30.000 30.000 29.687 0.313 RESID 14 (E): H 8.290 8.290 8.145 0.145 RESID 15 (T): N 115.300 115.300 114.983 0.317 RESID 15 (T): HA 4.080 4.080 4.206 -0.126 RESID 15 (T): C 176.200 176.200 175.700 0.500 RESID 15 (T): CA 66.500 66.500 65.789 0.711 RESID 15 (T): CB 69.400 69.400 69.385 0.015 RESID 15 (T): H 8.400 8.400 7.879 0.521 RESID 16 (C): N 116.000 116.000 119.696 -3.696 RESID 16 (C): HA 4.570 4.570 4.579 -0.009 RESID 16 (C): C 173.700 173.700 174.171 -0.471 RESID 16 (C): CA 59.200 59.200 58.398 0.802 RESID 16 (C): CB 29.600 29.600 29.248 0.352 RESID 16 (C): H 8.150 8.150 7.913 0.237 RESID 17 (D): N 119.800 119.800 120.485 -0.685 RESID 17 (D): HA 4.410 4.410 4.331 0.079 RESID 17 (D): C 174.700 174.700 174.611 0.089 RESID 17 (D): CA 55.200 55.200 55.324 -0.124 RESID 17 (D): CB 38.900 38.900 39.686 -0.786 RESID 17 (D): H 7.730 7.730 7.977 -0.247 RESID 18 (I): N 119.100 119.100 117.291 1.809 RESID 18 (I): HA 4.590 4.590 4.715 -0.125 RESID 18 (I): C 174.200 174.200 173.497 0.703 RESID 18 (I): CA 57.800 57.800 57.861 -0.061 RESID 18 (I): CB 42.000 42.000 41.445 0.555 RESID 18 (I): H 7.420 7.420 7.756 -0.336 RESID 19 (P): HA 4.370 4.370 4.641 -0.271 RESID 19 (P): C 179.400 179.400 177.290 2.110 RESID 19 (P): CA 63.100 63.100 63.042 0.058 RESID 19 (P): CB 32.100 32.100 32.523 -0.423 RESID 20 (R): N 129.000 129.000 124.024 4.976 RESID 20 (R): HA 3.860 3.860 4.027 -0.167 RESID 20 (R): C 178.500 178.500 177.619 0.881 RESID 20 (R): CA 58.800 58.800 58.272 0.528 RESID 20 (R): CB 29.500 29.500 29.655 -0.155 RESID 20 (R): H 9.150 9.150 8.605 0.545 RESID 21 (E): N 117.300 117.300 116.677 0.623 RESID 21 (E): HA 4.300 4.300 4.310 -0.010 RESID 21 (E): C 177.200 177.200 176.831 0.369 RESID 21 (E): CA 58.600 58.600 57.479 1.121 RESID 21 (E): CB 28.500 28.500 28.545 -0.045 RESID 21 (E): H 9.830 9.830 8.465 1.365 RESID 22 (T): N 110.100 110.100 111.315 -1.215 RESID 22 (T): HA 4.340 4.340 4.364 -0.024 RESID 22 (T): C 173.000 173.000 175.017 -2.017 RESID 22 (T): CA 62.300 62.300 62.825 -0.525 RESID 22 (T): CB 70.000 70.000 69.592 0.408 RESID 22 (T): H 7.780 7.780 7.678 0.102 RESID 23 (I): N 122.500 122.500 125.147 -2.647 RESID 23 (I): HA 4.000 4.000 4.167 -0.167 RESID 23 (I): C 174.700 174.700 176.016 -1.316 RESID 23 (I): CA 62.600 62.600 60.809 1.791 RESID 23 (I): CB 38.500 38.500 37.220 1.280 RESID 23 (I): H 7.590 7.590 7.326 0.264 RESID 24 (T): N 118.700 118.700 119.918 -1.218 RESID 24 (T): HA 5.290 5.290 4.929 0.361 RESID 24 (T): C 174.300 174.300 174.826 -0.526 RESID 24 (T): CA 59.000 59.000 59.025 -0.025 RESID 24 (T): CB 69.800 69.800 69.340 0.460 RESID 24 (T): H 8.620 8.620 8.392 0.228 RESID 25 (P): HA 3.770 3.770 3.322 0.448 RESID 25 (P): C 176.200 176.200 177.128 -0.928 RESID 25 (P): CA 64.900 64.900 64.422 0.478 RESID 25 (P): CB 31.800 31.800 31.239 0.561 RESID 26 (E): N 110.800 110.800 114.050 -3.250 RESID 26 (E): HA 4.170 4.170 4.268 -0.098 RESID 26 (E): C 176.900 176.900 176.131 0.769 RESID 26 (E): CA 56.300 56.300 55.323 0.977 RESID 26 (E): CB 29.500 29.500 28.735 0.765 RESID 26 (E): H 7.380 7.380 8.437 -1.057 RESID 27 (S): N 118.100 118.100 118.013 0.087 RESID 27 (S): HA 4.300 4.300 4.519 -0.219 RESID 27 (S): C 172.100 172.100 173.787 -1.687 RESID 27 (S): CA 61.000 61.000 59.405 1.595 RESID 27 (S): CB 64.200 64.200 63.800 0.400 RESID 27 (S): H 8.050 8.050 7.469 0.581 RESID 28 (H): N 128.100 128.100 127.276 0.824 RESID 28 (H): HA 4.740 4.740 4.712 0.028 RESID 28 (H): C 178.200 178.200 175.793 2.407 RESID 28 (H): CA 56.300 56.300 56.495 -0.195 RESID 28 (H): CB 32.600 32.600 30.499 2.101 RESID 28 (H): H 10.680 10.680 9.100 1.580 RESID 29 (A): N 130.100 130.100 131.779 -1.679 RESID 29 (A): HA 3.950 3.950 4.125 -0.175 RESID 29 (A): C 175.700 175.700 178.491 -2.791 RESID 29 (A): CA 55.900 55.900 55.720 0.180 RESID 29 (A): CB 18.800 18.800 19.085 -0.285 RESID 29 (A): H 9.290 9.290 8.624 0.666 RESID 30 (I): N 113.300 113.300 115.920 -2.620 RESID 30 (I): HA 4.210 4.210 4.450 -0.240 RESID 30 (I): CA 62.900 62.900 63.776 -0.876 RESID 30 (I): CB 39.100 39.100 38.626 0.474 RESID 30 (I): H 8.550 8.550 7.716 0.834 RESID 31 (D): N 120.600 120.600 118.970 1.630 RESID 31 (D): HA 4.180 4.180 4.455 -0.275 RESID 31 (D): C 177.200 177.200 177.611 -0.411 RESID 31 (D): CA 57.500 57.500 56.869 0.631 RESID 31 (D): CB 40.000 40.000 41.248 -1.248 RESID 31 (D): H 8.480 8.480 8.450 0.030 RESID 32 (D): N 114.200 114.200 119.157 -4.957 RESID 32 (D): HA 5.060 5.060 4.592 0.468 RESID 32 (D): C 177.500 177.500 178.369 -0.869 RESID 32 (D): CA 56.000 56.000 56.238 -0.238 RESID 32 (D): CB 42.200 42.200 41.805 0.395 RESID 32 (D): H 8.460 8.460 8.082 0.378 RESID 33 (L): N 113.800 113.800 118.791 -4.991 RESID 33 (L): HA 4.470 4.470 4.272 0.198 RESID 33 (L): C 177.400 177.400 178.094 -0.694 RESID 33 (L): CA 54.900 54.900 55.912 -1.012 RESID 33 (L): CB 41.200 41.200 42.562 -1.362 RESID 33 (L): H 7.220 7.220 7.969 -0.749 RESID 34 (G): N 107.000 107.000 107.518 -0.518 RESID 34 (G): C 174.500 174.500 174.623 -0.123 RESID 34 (G): CA 46.900 46.900 45.370 1.530 RESID 34 (G): H 7.320 7.320 8.121 -0.801 RESID 35 (I): N 121.100 121.100 121.187 -0.087 RESID 35 (I): HA 4.070 4.070 4.216 -0.146 RESID 35 (I): C 175.300 175.300 175.331 -0.031 RESID 35 (I): CA 62.000 62.000 60.697 1.303 RESID 35 (I): CB 37.600 37.600 38.055 -0.455 RESID 35 (I): H 7.880 7.880 7.878 0.002 RESID 36 (D): N 127.300 127.300 129.092 -1.792 RESID 36 (D): HA 4.810 4.810 4.615 0.195 RESID 36 (D): C 177.100 177.100 177.224 -0.124 RESID 36 (D): CA 52.600 52.600 54.254 -1.654 RESID 36 (D): CB 42.600 42.600 43.301 -0.701 RESID 36 (D): H 8.790 8.790 8.628 0.162 RESID 37 (S): N 114.200 114.200 117.539 -3.339 RESID 37 (S): HA 4.070 4.070 4.260 -0.190 RESID 37 (S): C 176.900 176.900 176.251 0.649 RESID 37 (S): CA 62.100 62.100 61.673 0.427 RESID 37 (S): CB 62.800 62.800 63.150 -0.350 RESID 37 (S): H 8.370 8.370 8.753 -0.383 RESID 38 (L): N 122.800 122.800 117.754 5.046 RESID 38 (L): HA 4.230 4.230 4.320 -0.090 RESID 38 (L): C 180.100 180.100 178.084 2.016 RESID 38 (L): CA 57.800 57.800 57.934 -0.135 RESID 38 (L): CB 41.000 41.000 41.343 -0.343 RESID 38 (L): H 7.970 7.970 7.718 0.252 RESID 39 (D): N 121.500 121.500 120.845 0.655 RESID 39 (D): HA 4.450 4.450 4.463 -0.013 RESID 39 (D): C 179.000 179.000 178.510 0.490 RESID 39 (D): CA 57.000 57.000 57.302 -0.302 RESID 39 (D): CB 41.200 41.200 40.827 0.373 RESID 39 (D): H 8.350 8.350 7.762 0.588 RESID 40 (F): N 118.800 118.800 121.662 -2.862 RESID 40 (F): HA 4.070 4.070 4.379 -0.309 RESID 40 (F): C 177.500 177.500 176.981 0.519 RESID 40 (F): CA 61.800 61.800 61.221 0.579 RESID 40 (F): CB 38.400 38.400 39.499 -1.099 RESID 40 (F): H 8.600 8.600 8.071 0.529 RESID 41 (L): N 118.900 118.900 119.417 -0.517 RESID 41 (L): HA 3.980 3.980 3.852 0.128 RESID 41 (L): C 179.300 179.300 178.616 0.684 RESID 41 (L): CA 58.400 58.400 58.063 0.337 RESID 41 (L): CB 41.000 41.000 41.187 -0.187 RESID 41 (L): H 7.610 7.610 7.874 -0.264 RESID 42 (D): N 119.600 119.600 119.520 0.080 RESID 42 (D): HA 4.590 4.590 4.462 0.128 RESID 42 (D): C 179.800 179.800 178.683 1.117 RESID 42 (D): CA 57.600 57.600 57.199 0.401 RESID 42 (D): CB 40.300 40.300 40.955 -0.655 RESID 42 (D): H 7.350 7.350 7.602 -0.252 RESID 43 (I): N 122.500 122.500 119.900 2.600 RESID 43 (I): HA 3.520 3.520 3.646 -0.126 RESID 43 (I): C 177.100 177.100 177.829 -0.729 RESID 43 (I): CA 65.200 65.200 65.054 0.146 RESID 43 (I): CB 37.900 37.900 37.787 0.113 RESID 43 (I): H 8.080 8.080 7.630 0.450 RESID 44 (A): N 122.500 122.500 122.424 0.076 RESID 44 (A): HA 3.860 3.860 3.980 -0.120 RESID 44 (A): C 178.500 178.500 179.450 -0.950 RESID 44 (A): CA 55.700 55.700 54.946 0.754 RESID 44 (A): CB 18.300 18.300 18.104 0.196 RESID 44 (A): H 8.840 8.840 7.989 0.851 RESID 45 (F): N 117.300 117.300 118.998 -1.698 RESID 45 (F): HA 4.500 4.500 4.157 0.343 RESID 45 (F): C 178.300 178.300 176.886 1.414 RESID 45 (F): CA 60.600 60.600 60.175 0.425 RESID 45 (F): CB 38.700 38.700 39.245 -0.545 RESID 45 (F): H 8.100 8.100 8.017 0.083 RESID 46 (A): N 121.500 121.500 123.639 -2.139 RESID 46 (A): HA 4.170 4.170 3.941 0.229 RESID 46 (A): C 181.400 181.400 179.191 2.209 RESID 46 (A): CA 55.000 55.000 55.114 -0.114 RESID 46 (A): CB 19.200 19.200 18.208 0.992 RESID 46 (A): H 7.770 7.770 7.700 0.070 RESID 47 (I): N 122.800 122.800 119.197 3.603 RESID 47 (I): HA 3.780 3.780 3.705 0.075 RESID 47 (I): C 177.000 177.000 177.458 -0.458 RESID 47 (I): CA 66.000 66.000 65.819 0.181 RESID 47 (I): CB 38.000 38.000 37.562 0.438 RESID 47 (I): H 8.970 8.970 8.025 0.945 RESID 48 (D): N 123.700 123.700 120.367 3.333 RESID 48 (D): HA 4.370 4.370 4.191 0.179 RESID 48 (D): C 180.200 180.200 178.440 1.760 RESID 48 (D): CA 57.700 57.700 57.977 -0.277 RESID 48 (D): CB 40.300 40.300 40.691 -0.391 RESID 48 (D): H 8.960 8.960 8.212 0.748 RESID 49 (K): N 117.500 117.500 118.732 -1.232 RESID 49 (K): HA 4.020 4.020 3.875 0.145 RESID 49 (K): C 178.800 178.800 179.524 -0.724 RESID 49 (K): CA 58.600 58.600 58.903 -0.303 RESID 49 (K): CB 32.600 32.600 32.227 0.373 RESID 49 (K): H 7.600 7.600 7.363 0.237 RESID 50 (A): N 120.900 120.900 122.930 -2.030 RESID 50 (A): HA 4.030 4.030 4.026 0.004 RESID 50 (A): C 179.400 179.400 178.933 0.467 RESID 50 (A): CA 54.600 54.600 54.482 0.118 RESID 50 (A): CB 19.100 19.100 18.500 0.600 RESID 50 (A): H 8.150 8.150 7.726 0.424 RESID 51 (F): N 111.500 111.500 114.059 -2.559 RESID 51 (F): HA 4.540 4.540 4.422 0.118 RESID 51 (F): C 176.200 176.200 175.373 0.827 RESID 51 (F): CA 58.400 58.400 58.311 0.089 RESID 51 (F): CB 40.500 40.500 39.639 0.861 RESID 51 (F): H 8.630 8.630 7.930 0.700 RESID 52 (G): N 111.900 111.900 108.740 3.160 RESID 52 (G): C 174.900 174.900 174.452 0.448 RESID 52 (G): CA 47.500 47.500 45.658 1.842 RESID 52 (G): H 8.160 8.160 7.416 0.744 RESID 53 (I): N 110.700 110.700 112.642 -1.942 RESID 53 (I): HA 4.670 4.670 4.607 0.063 RESID 53 (I): C 173.500 173.500 174.026 -0.526 RESID 53 (I): CA 58.600 58.600 58.134 0.466 RESID 53 (I): CB 42.900 42.900 41.205 1.695 RESID 53 (I): H 7.460 7.460 7.593 -0.133 RESID 54 (K): N 119.700 119.700 120.133 -0.433 RESID 54 (K): HA 4.610 4.610 4.728 -0.118 RESID 54 (K): C 175.900 175.900 175.913 -0.013 RESID 54 (K): CA 53.300 53.300 55.284 -1.984 RESID 54 (K): CB 33.000 33.000 33.563 -0.563 RESID 54 (K): H 7.970 7.970 8.117 -0.147 RESID 55 (L): N 130.500 130.500 126.321 4.179 RESID 55 (L): HA 3.850 3.850 4.530 -0.680 RESID 55 (L): C 177.200 177.200 175.841 1.359 RESID 55 (L): CA 53.300 53.300 52.018 1.282 RESID 55 (L): CB 42.000 42.000 41.836 0.164 RESID 55 (L): H 10.560 10.560 8.544 2.016 RESID 56 (P): HA 4.600 4.600 4.243 0.357 RESID 56 (P): C 174.600 174.600 176.003 -1.403 RESID 56 (P): CA 61.500 61.500 62.192 -0.692 RESID 56 (P): CB 27.400 27.400 29.795 -2.395 RESID 57 (L): N 121.500 121.500 121.354 0.146 RESID 57 (L): HA 3.410 3.410 3.365 0.045 RESID 57 (L): C 179.100 179.100 177.528 1.572 RESID 57 (L): CA 58.200 58.200 57.849 0.351 RESID 57 (L): CB 42.100 42.100 41.737 0.362 RESID 57 (L): H 7.470 7.470 7.673 -0.203 RESID 58 (E): N 119.100 119.100 117.633 1.467 RESID 58 (E): HA 3.980 3.980 3.882 0.098 RESID 58 (E): C 178.500 178.500 178.356 0.144 RESID 58 (E): CA 59.900 59.900 59.390 0.510 RESID 58 (E): CB 28.700 28.700 28.454 0.246 RESID 58 (E): H 8.840 8.840 8.625 0.215 RESID 59 (K): N 121.900 121.900 121.191 0.709 RESID 59 (K): HA 4.100 4.100 4.058 0.042 RESID 59 (K): C 178.700 178.700 178.636 0.064 RESID 59 (K): CA 58.900 58.900 58.473 0.427 RESID 59 (K): CB 32.200 32.200 31.680 0.520 RESID 59 (K): H 7.420 7.420 7.179 0.241 RESID 60 (W): N 119.900 119.900 118.256 1.644 RESID 60 (W): HA 4.200 4.200 4.293 -0.093 RESID 60 (W): C 178.300 178.300 179.443 -1.143 RESID 60 (W): CA 57.700 57.700 57.491 0.209 RESID 60 (W): CB 28.600 28.600 27.652 0.948 RESID 60 (W): H 8.120 8.120 8.066 0.054 RESID 61 (T): N 113.100 113.100 115.463 -2.363 RESID 61 (T): HA 3.870 3.870 4.234 -0.364 RESID 61 (T): C 176.300 176.300 177.218 -0.918 RESID 61 (T): CA 67.100 67.100 67.163 -0.063 RESID 61 (T): CB 68.900 68.900 68.383 0.517 RESID 61 (T): H 8.430 8.430 8.090 0.340 RESID 62 (Q): N 122.300 122.300 120.289 2.011 RESID 62 (Q): HA 4.040 4.040 4.168 -0.128 RESID 62 (Q): C 177.900 177.900 178.701 -0.801 RESID 62 (Q): CA 59.000 59.000 58.488 0.512 RESID 62 (Q): CB 28.100 28.100 27.994 0.106 RESID 62 (Q): H 7.820 7.820 7.897 -0.077 RESID 63 (E): N 119.000 119.000 120.707 -1.707 RESID 63 (E): HA 4.070 4.070 4.052 0.018 RESID 63 (E): C 180.000 180.000 179.106 0.894 RESID 63 (E): CA 60.200 60.200 59.760 0.440 RESID 63 (E): CB 30.400 30.400 29.653 0.747 RESID 63 (E): H 8.420 8.420 8.314 0.106 RESID 64 (V): N 119.600 119.600 119.628 -0.028 RESID 64 (V): HA 4.120 4.120 4.000 0.120 RESID 64 (V): C 180.600 180.600 178.824 1.776 RESID 64 (V): CA 65.400 65.400 66.475 -1.075 RESID 64 (V): CB 31.900 31.900 31.739 0.161 RESID 64 (V): H 8.160 8.160 7.809 0.351 RESID 65 (N): N 121.600 121.600 119.019 2.581 RESID 65 (N): HA 4.510 4.510 4.475 0.035 RESID 65 (N): C 177.300 177.300 176.514 0.786 RESID 65 (N): CA 56.300 56.300 56.125 0.175 RESID 65 (N): CB 38.100 38.100 38.346 -0.246 RESID 65 (N): H 8.510 8.510 8.174 0.337 RESID 66 (D): N 117.800 117.800 117.996 -0.196 RESID 66 (D): HA 4.740 4.740 4.770 -0.030 RESID 66 (D): C 177.000 177.000 176.315 0.685 RESID 66 (D): CA 54.800 54.800 53.330 1.470 RESID 66 (D): CB 41.300 41.300 40.927 0.373 RESID 66 (D): H 8.460 8.460 7.776 0.684 RESID 67 (G): N 108.600 108.600 107.561 1.039 RESID 67 (G): C 174.800 174.800 175.817 -1.017 RESID 67 (G): CA 46.000 46.000 46.066 -0.066 RESID 67 (G): H 8.100 8.100 7.530 0.570 RESID 68 (K): N 118.800 118.800 118.592 0.208 RESID 68 (K): HA 4.310 4.310 4.349 -0.039 RESID 68 (K): C 175.100 175.100 176.385 -1.285 RESID 68 (K): CA 56.400 56.400 56.788 -0.389 RESID 68 (K): CB 33.500 33.500 33.353 0.147 RESID 68 (K): H 8.410 8.410 8.447 -0.037 RESID 69 (A): N 120.400 120.400 121.185 -0.785 RESID 69 (A): HA 4.610 4.610 4.699 -0.089 RESID 69 (A): C 175.900 175.900 175.747 0.153 RESID 69 (A): CA 50.500 50.500 51.851 -1.351 RESID 69 (A): CB 24.000 24.000 21.153 2.847 RESID 69 (A): H 7.510 7.510 7.468 0.042 RESID 70 (T): N 109.800 109.800 114.087 -4.287 RESID 70 (T): HA 4.750 4.750 4.750 -0.000 RESID 70 (T): C 175.600 175.600 176.056 -0.456 RESID 70 (T): CA 59.600 59.600 61.169 -1.569 RESID 70 (T): CB 70.700 70.700 71.384 -0.684 RESID 70 (T): H 7.960 7.960 8.240 -0.280 RESID 71 (T): N 111.400 111.400 116.954 -5.554 RESID 71 (T): HA 4.110 4.110 4.267 -0.157 RESID 71 (T): C 177.500 177.500 176.658 0.842 RESID 71 (T): CA 65.100 65.100 66.440 -1.340 RESID 71 (T): CB 68.900 68.900 68.609 0.292 RESID 71 (T): H 9.000 9.000 8.683 0.317 RESID 72 (E): N 122.100 122.100 121.831 0.269 RESID 72 (E): HA 3.860 3.860 4.077 -0.217 RESID 72 (E): C 177.500 177.500 178.954 -1.454 RESID 72 (E): CA 59.900 59.900 60.171 -0.271 RESID 72 (E): CB 29.000 29.000 28.658 0.342 RESID 72 (E): H 8.820 8.820 8.865 -0.045 RESID 73 (Q): N 116.800 116.800 116.952 -0.152 RESID 73 (Q): HA 3.630 3.630 3.849 -0.219 RESID 73 (Q): C 174.000 174.000 176.743 -2.743 RESID 73 (Q): CA 58.000 58.000 58.241 -0.241 RESID 73 (Q): CB 28.600 28.600 28.687 -0.087 RESID 73 (Q): H 7.300 7.300 7.772 -0.472 RESID 74 (Y): N 112.700 112.700 112.432 0.268 RESID 74 (Y): HA 4.080 4.080 4.102 -0.022 RESID 74 (Y): C 173.900 173.900 175.478 -1.578 RESID 74 (Y): CA 56.800 56.800 58.349 -1.550 RESID 74 (Y): CB 40.300 40.300 39.842 0.458 RESID 74 (Y): H 6.310 6.310 7.414 -1.104 RESID 75 (F): N 107.900 107.900 116.521 -8.621 RESID 75 (F): HA 4.660 4.660 4.580 0.080 RESID 75 (F): C 177.900 177.900 173.946 3.954 RESID 75 (F): CA 57.400 57.400 57.853 -0.453 RESID 75 (F): CB 39.700 39.700 39.658 0.042 RESID 75 (F): H 7.760 7.760 8.104 -0.344 RESID 76 (V): N 120.700 120.700 120.352 0.348 RESID 76 (V): HA 4.770 4.770 4.545 0.225 RESID 76 (V): C 180.000 180.000 176.570 3.430 RESID 76 (V): CA 62.900 62.900 61.051 1.849 RESID 76 (V): CB 31.200 31.200 33.403 -2.203 RESID 76 (V): H 7.010 7.010 7.755 -0.745 RESID 77 (L): N 131.600 131.600 128.538 3.062 RESID 77 (L): HA 4.030 4.030 4.082 -0.052 RESID 77 (L): C 179.000 179.000 179.083 -0.083 RESID 77 (L): CA 59.100 59.100 58.787 0.313 RESID 77 (L): CB 41.000 41.000 40.894 0.106 RESID 77 (L): H 8.880 8.880 8.938 -0.058 RESID 78 (K): N 116.600 116.600 118.581 -1.981 RESID 78 (K): HA 4.210 4.210 3.886 0.324 RESID 78 (K): C 178.000 178.000 178.760 -0.760 RESID 78 (K): CA 59.100 59.100 59.136 -0.036 RESID 78 (K): CB 31.100 31.100 31.654 -0.554 RESID 78 (K): H 9.540 9.540 8.384 1.156 RESID 79 (N): N 121.400 121.400 119.426 1.974 RESID 79 (N): HA 4.650 4.650 4.483 0.167 RESID 79 (N): C 176.200 176.200 177.443 -1.243 RESID 79 (N): CA 54.600 54.600 55.002 -0.402 RESID 79 (N): CB 37.200 37.200 38.033 -0.833 RESID 79 (N): H 7.350 7.350 7.649 -0.299 RESID 80 (L): N 124.300 124.300 123.236 1.064 RESID 80 (L): HA 4.030 4.030 4.047 -0.017 RESID 80 (L): C 178.700 178.700 177.974 0.726 RESID 80 (L): CA 58.800 58.800 58.031 0.769 RESID 80 (L): CB 40.800 40.800 41.773 -0.973 RESID 80 (L): H 8.260 8.260 8.626 -0.366 RESID 81 (A): N 118.100 118.100 120.091 -1.991 RESID 81 (A): HA 3.870 3.870 3.909 -0.039 RESID 81 (A): C 177.600 177.600 179.027 -1.427 RESID 81 (A): CA 55.200 55.200 54.811 0.389 RESID 81 (A): CB 17.300 17.300 17.960 -0.660 RESID 81 (A): H 8.580 8.580 7.882 0.698 RESID 82 (A): N 119.700 119.700 122.336 -2.636 RESID 82 (A): HA 4.210 4.210 3.816 0.394 RESID 82 (A): C 180.700 180.700 179.159 1.541 RESID 82 (A): CA 55.400 55.400 54.894 0.506 RESID 82 (A): CB 17.900 17.900 18.289 -0.389 RESID 82 (A): H 7.230 7.230 7.698 -0.468 RESID 83 (R): N 118.300 118.300 118.774 -0.474 RESID 83 (R): HA 4.340 4.340 4.134 0.206 RESID 83 (R): C 180.500 180.500 179.307 1.193 RESID 83 (R): CA 58.500 58.500 58.736 -0.236 RESID 83 (R): CB 31.900 31.900 29.580 2.320 RESID 83 (R): H 8.520 8.520 7.789 0.731 RESID 84 (I): N 121.300 121.300 119.515 1.785 RESID 84 (I): HA 3.380 3.380 3.611 -0.231 RESID 84 (I): C 177.300 177.300 177.745 -0.445 RESID 84 (I): CA 66.200 66.200 65.334 0.866 RESID 84 (I): CB 37.700 37.700 37.387 0.313 RESID 84 (I): H 8.350 8.350 8.099 0.251 RESID 85 (D): N 120.200 120.200 120.116 0.084 RESID 85 (D): HA 4.410 4.410 4.247 0.163 RESID 85 (D): C 180.200 180.200 178.627 1.573 RESID 85 (D): CA 58.000 58.000 57.370 0.630 RESID 85 (D): CB 39.500 39.500 40.935 -1.435 RESID 85 (D): H 8.330 8.330 7.948 0.382 RESID 86 (E): N 121.100 121.100 119.907 1.193 RESID 86 (E): HA 4.120 4.120 4.020 0.100 RESID 86 (E): C 179.800 179.800 179.445 0.355 RESID 86 (E): CA 59.300 59.300 59.339 -0.039 RESID 86 (E): CB 29.500 29.500 29.724 -0.224 RESID 86 (E): H 8.060 8.060 8.186 -0.126 RESID 87 (L): N 122.700 122.700 119.381 3.319 RESID 87 (L): HA 4.200 4.200 4.101 0.099 RESID 87 (L): C 180.500 180.500 179.085 1.415 RESID 87 (L): CA 58.200 58.200 57.525 0.675 RESID 87 (L): CB 42.100 42.100 41.833 0.267 RESID 87 (L): H 8.090 8.090 7.822 0.268 RESID 88 (V): N 122.800 122.800 120.259 2.541 RESID 88 (V): HA 3.540 3.540 3.722 -0.182 RESID 88 (V): C 179.200 179.200 178.091 1.109 RESID 88 (V): CA 66.800 66.800 66.432 0.368 RESID 88 (V): CB 32.300 32.300 31.234 1.066 RESID 88 (V): H 9.030 9.030 8.097 0.933 RESID 89 (A): N 123.000 123.000 122.123 0.877 RESID 89 (A): HA 4.220 4.220 4.038 0.182 RESID 89 (A): C 180.000 180.000 178.717 1.283 RESID 89 (A): CA 54.700 54.700 54.828 -0.128 RESID 89 (A): CB 18.000 18.000 18.273 -0.274 RESID 89 (A): H 8.180 8.180 7.890 0.290 RESID 90 (A): N 120.100 120.100 119.894 0.206 RESID 90 (A): HA 4.270 4.270 4.225 0.045 RESID 90 (A): C 179.200 179.200 179.976 -0.776 RESID 90 (A): CA 53.900 53.900 54.713 -0.813 RESID 90 (A): CB 18.500 18.500 18.880 -0.380 RESID 90 (A): H 7.850 7.850 7.789 0.061 RESID 91 (K): N 119.000 119.000 118.278 0.722 RESID 91 (K): HA 4.190 4.190 4.270 -0.080 RESID 91 (K): C 178.400 178.400 178.783 -0.383 RESID 91 (K): CA 58.500 58.500 57.887 0.613 RESID 91 (K): CB 32.400 32.400 32.186 0.214 RESID 91 (K): H 7.680 7.680 8.115 -0.435 RESID 92 (G): N 107.100 107.100 107.227 -0.127 RESID 92 (G): C 174.700 174.700 174.945 -0.245 RESID 92 (G): CA 46.000 46.000 45.166 0.834 RESID 92 (G): H 8.100 8.100 8.087 0.013 RESID 93 (A): N 123.200 123.200 123.368 -0.168 RESID 93 (A): HA 4.300 4.300 4.151 0.149 RESID 93 (A): C 178.300 178.300 178.031 0.269 RESID 93 (A): CA 53.100 53.100 53.371 -0.271 RESID 93 (A): CB 19.000 19.000 18.762 0.238 RESID 93 (A): H 7.900 7.900 7.380 0.520 RESID 94 (L): N 119.800 119.800 119.566 0.234 RESID 94 (L): HA 4.270 4.270 4.241 0.029 RESID 94 (L): C 177.900 177.900 176.703 1.197 RESID 94 (L): CA 55.900 55.900 54.679 1.221 RESID 94 (L): CB 42.300 42.300 42.136 0.164 RESID 94 (L): H 7.940 7.940 7.327 0.613 RESID 95 (E): N 119.900 119.900 118.926 0.974 RESID 95 (E): HA 4.190 4.190 4.153 0.037 RESID 95 (E): C 176.500 176.500 176.439 0.061 RESID 95 (E): CA 56.900 56.900 56.741 0.159 RESID 95 (E): CB 30.200 30.200 29.070 1.130 RESID 95 (E): H 8.100 8.100 8.277 -0.177 RESID 96 (H): N 118.900 118.900 120.461 -1.561 RESID 96 (H): CA 56.300 56.300 55.824 0.476 RESID 96 (H): CB 30.300 30.300 30.701 -0.401 RESID 96 (H): H 8.190 8.190 8.394 -0.204 N HA C CA CB H RESID 3 (S): 5.960 0.112 0.617 1.259 0.702 1.501 RESID 4 (T): 0.610 0.016 0.382 1.284 -1.409 0.022 RESID 5 (F): -1.112 -0.355 ----- 1.665 0.122 1.138 RESID 6 (D): 0.676 -0.095 0.786 0.141 0.231 -0.424 RESID 7 (R): 0.460 -0.074 0.251 0.957 1.108 0.399 RESID 8 (V): 0.794 -0.252 -0.897 0.573 0.092 0.373 RESID 9 (A): 0.914 -0.328 -0.514 0.275 -0.666 0.559 RESID 10 (T): -1.976 -0.210 -0.957 0.054 0.303 0.302 RESID 11 (I): -0.494 0.256 1.516 -0.248 0.924 -0.035 RESID 12 (I): 3.489 -0.144 -1.148 1.813 0.393 0.837 RESID 13 (A): -0.663 0.193 0.428 0.829 0.418 0.292 RESID 14 (E): -2.948 0.123 0.268 -0.141 0.313 0.145 RESID 15 (T): 0.317 -0.126 0.500 0.711 0.015 0.521 RESID 16 (C): -3.696 -0.009 -0.471 0.802 0.352 0.237 RESID 17 (D): -0.685 0.079 0.089 -0.124 -0.786 -0.247 RESID 18 (I): 1.809 -0.125 0.703 -0.061 0.555 -0.336 RESID 19 (P): ----- -0.271 2.110 0.058 -0.423 ----- RESID 20 (R): 4.976 -0.167 0.881 0.528 -0.155 0.545 RESID 21 (E): 0.623 -0.010 0.369 1.121 -0.045 1.365 RESID 22 (T): -1.215 -0.024 -2.017 -0.525 0.408 0.102 RESID 23 (I): -2.647 -0.167 -1.316 1.791 1.280 0.264 RESID 24 (T): -1.218 0.361 -0.526 -0.025 0.460 0.228 RESID 25 (P): ----- 0.448 -0.928 0.478 0.561 ----- RESID 26 (E): -3.250 -0.098 0.769 0.977 0.765 -1.057 RESID 27 (S): 0.087 -0.219 -1.687 1.595 0.400 0.581 RESID 28 (H): 0.824 0.028 2.407 -0.195 2.101 1.580 RESID 29 (A): -1.679 -0.175 -2.791 0.180 -0.285 0.666 RESID 30 (I): -2.620 -0.240 ----- -0.876 0.474 0.834 RESID 31 (D): 1.630 -0.275 -0.411 0.631 -1.248 0.030 RESID 32 (D): -4.957 0.468 -0.869 -0.238 0.395 0.378 RESID 33 (L): -4.991 0.198 -0.694 -1.012 -1.362 -0.749 RESID 34 (G): -0.518 ----- -0.123 1.530 ----- -0.801 RESID 35 (I): -0.087 -0.146 -0.031 1.303 -0.455 0.002 RESID 36 (D): -1.792 0.195 -0.124 -1.654 -0.701 0.162 RESID 37 (S): -3.339 -0.190 0.649 0.427 -0.350 -0.383 RESID 38 (L): 5.046 -0.090 2.016 -0.135 -0.343 0.252 RESID 39 (D): 0.655 -0.013 0.490 -0.302 0.373 0.588 RESID 40 (F): -2.862 -0.309 0.519 0.579 -1.099 0.529 RESID 41 (L): -0.517 0.128 0.684 0.337 -0.187 -0.264 RESID 42 (D): 0.080 0.128 1.117 0.401 -0.655 -0.252 RESID 43 (I): 2.600 -0.126 -0.729 0.146 0.113 0.450 RESID 44 (A): 0.076 -0.120 -0.950 0.754 0.196 0.851 RESID 45 (F): -1.698 0.343 1.414 0.425 -0.545 0.083 RESID 46 (A): -2.139 0.229 2.209 -0.114 0.992 0.070 RESID 47 (I): 3.603 0.075 -0.458 0.181 0.438 0.945 RESID 48 (D): 3.333 0.179 1.760 -0.277 -0.391 0.748 RESID 49 (K): -1.232 0.145 -0.724 -0.303 0.373 0.237 RESID 50 (A): -2.030 0.004 0.467 0.118 0.600 0.424 RESID 51 (F): -2.559 0.118 0.827 0.089 0.861 0.700 RESID 52 (G): 3.160 ----- 0.448 1.842 ----- 0.744 RESID 53 (I): -1.942 0.063 -0.526 0.466 1.695 -0.133 RESID 54 (K): -0.433 -0.118 -0.013 -1.984 -0.563 -0.147 RESID 55 (L): 4.179 -0.680 1.359 1.282 0.164 2.016 RESID 56 (P): ----- 0.357 -1.403 -0.692 -2.395 ----- RESID 57 (L): 0.146 0.045 1.572 0.351 0.362 -0.203 RESID 58 (E): 1.467 0.098 0.144 0.510 0.246 0.215 RESID 59 (K): 0.709 0.042 0.064 0.427 0.520 0.241 RESID 60 (W): 1.644 -0.093 -1.143 0.209 0.948 0.054 RESID 61 (T): -2.363 -0.364 -0.918 -0.063 0.517 0.340 RESID 62 (Q): 2.011 -0.128 -0.801 0.512 0.106 -0.077 RESID 63 (E): -1.707 0.018 0.894 0.440 0.747 0.106 RESID 64 (V): -0.028 0.120 1.776 -1.075 0.161 0.351 RESID 65 (N): 2.581 0.035 0.786 0.175 -0.246 0.337 RESID 66 (D): -0.196 -0.030 0.685 1.470 0.373 0.684 RESID 67 (G): 1.039 ----- -1.017 -0.066 ----- 0.570 RESID 68 (K): 0.208 -0.039 -1.285 -0.389 0.147 -0.037 RESID 69 (A): -0.785 -0.089 0.153 -1.351 2.847 0.042 RESID 70 (T): -4.287 -0.000 -0.456 -1.569 -0.684 -0.280 RESID 71 (T): -5.554 -0.157 0.842 -1.340 0.292 0.317 RESID 72 (E): 0.269 -0.217 -1.454 -0.271 0.342 -0.045 RESID 73 (Q): -0.152 -0.219 -2.743 -0.241 -0.087 -0.472 RESID 74 (Y): 0.268 -0.022 -1.578 -1.550 0.458 -1.104 RESID 75 (F): -8.621 0.080 3.954 -0.453 0.042 -0.344 RESID 76 (V): 0.348 0.225 3.430 1.849 -2.203 -0.745 RESID 77 (L): 3.062 -0.052 -0.083 0.313 0.106 -0.058 RESID 78 (K): -1.981 0.324 -0.760 -0.036 -0.554 1.156 RESID 79 (N): 1.974 0.167 -1.243 -0.402 -0.833 -0.299 RESID 80 (L): 1.064 -0.017 0.726 0.769 -0.973 -0.366 RESID 81 (A): -1.991 -0.039 -1.427 0.389 -0.660 0.698 RESID 82 (A): -2.636 0.394 1.541 0.506 -0.389 -0.468 RESID 83 (R): -0.474 0.206 1.193 -0.236 2.320 0.731 RESID 84 (I): 1.785 -0.231 -0.445 0.866 0.313 0.251 RESID 85 (D): 0.084 0.163 1.573 0.630 -1.435 0.382 RESID 86 (E): 1.193 0.100 0.355 -0.039 -0.224 -0.126 RESID 87 (L): 3.319 0.099 1.415 0.675 0.267 0.268 RESID 88 (V): 2.541 -0.182 1.109 0.368 1.066 0.933 RESID 89 (A): 0.877 0.182 1.283 -0.128 -0.274 0.290 RESID 90 (A): 0.206 0.045 -0.776 -0.813 -0.380 0.061 RESID 91 (K): 0.722 -0.080 -0.383 0.613 0.214 -0.435 RESID 92 (G): -0.127 ----- -0.245 0.834 ----- 0.013 RESID 93 (A): -0.168 0.149 0.269 -0.271 0.238 0.520 RESID 94 (L): 0.234 0.029 1.197 1.221 0.164 0.613 RESID 95 (E): 0.974 0.037 0.061 0.159 1.130 -0.177 RESID 96 (H): -1.561 ----- ----- 0.476 -0.401 -0.204 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 91 Average Difference: 0.146 +/- 2.417 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 98 Average Difference: -0.015 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 92 Average Difference: -0.161 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 95 Average Difference: -0.231 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 91 Average Difference: -0.091 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 91 Average Difference: -0.226 +/- 0.549 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.735 -0.155 RESID 2 (T): C 174.500 174.500 173.612 0.888 RESID 2 (T): CA 61.700 61.700 61.865 -0.165 RESID 2 (T): CB 70.400 70.400 69.886 0.514 RESID 3 (S): N 120.600 120.600 117.926 2.674 RESID 3 (S): HA 4.770 4.770 4.855 -0.085 RESID 3 (S): C 175.100 175.100 174.961 0.139 RESID 3 (S): CA 58.300 58.300 57.382 0.918 RESID 3 (S): CB 65.000 65.000 66.014 -1.014 RESID 3 (S): H 9.110 9.110 8.308 0.802 RESID 4 (T): N 120.500 120.500 119.905 0.595 RESID 4 (T): HA 4.230 4.230 4.466 -0.236 RESID 4 (T): C 176.200 176.200 176.899 -0.699 RESID 4 (T): CA 67.700 67.700 67.709 -0.009 RESID 4 (T): CB 67.500 67.500 69.200 -1.700 RESID 4 (T): H 8.900 8.900 8.865 0.035 RESID 5 (F): N 121.100 121.100 121.359 -0.259 RESID 5 (F): HA 3.800 3.800 4.255 -0.455 RESID 5 (F): CA 62.700 62.700 60.969 1.731 RESID 5 (F): CB 38.700 38.700 38.469 0.230 RESID 5 (F): H 9.110 9.110 8.301 0.809 RESID 6 (D): N 119.800 119.800 118.696 1.104 RESID 6 (D): HA 3.840 3.840 3.860 -0.020 RESID 6 (D): C 179.200 179.200 178.154 1.046 RESID 6 (D): CA 57.900 57.900 57.711 0.189 RESID 6 (D): CB 40.900 40.900 40.674 0.226 RESID 6 (D): H 8.110 8.110 8.687 -0.577 RESID 7 (R): N 119.100 119.100 118.017 1.083 RESID 7 (R): HA 4.070 4.070 4.060 0.010 RESID 7 (R): C 179.400 179.400 178.985 0.415 RESID 7 (R): CA 59.300 59.300 58.844 0.456 RESID 7 (R): CB 31.100 31.100 30.359 0.741 RESID 7 (R): H 8.020 8.020 7.859 0.161 RESID 8 (V): N 120.600 120.600 120.511 0.089 RESID 8 (V): HA 3.510 3.510 3.801 -0.291 RESID 8 (V): C 176.800 176.800 177.514 -0.714 RESID 8 (V): CA 67.000 67.000 66.558 0.442 RESID 8 (V): CB 31.600 31.600 31.410 0.190 RESID 8 (V): H 8.540 8.540 7.695 0.845 RESID 9 (A): N 122.800 122.800 122.044 0.756 RESID 9 (A): HA 3.670 3.670 3.873 -0.203 RESID 9 (A): C 179.000 179.000 179.466 -0.466 RESID 9 (A): CA 55.800 55.800 55.520 0.280 RESID 9 (A): CB 17.200 17.200 17.785 -0.585 RESID 9 (A): H 8.930 8.930 8.377 0.553 RESID 10 (T): N 114.200 114.200 116.146 -1.946 RESID 10 (T): HA 3.800 3.800 3.950 -0.150 RESID 10 (T): C 175.500 175.500 176.483 -0.983 RESID 10 (T): CA 67.400 67.400 67.146 0.254 RESID 10 (T): CB 68.900 68.900 68.551 0.349 RESID 10 (T): H 7.790 7.790 7.401 0.389 RESID 11 (I): N 122.000 122.000 122.596 -0.596 RESID 11 (I): HA 3.880 3.880 3.809 0.071 RESID 11 (I): C 179.700 179.700 178.581 1.119 RESID 11 (I): CA 65.500 65.500 65.494 0.006 RESID 11 (I): CB 38.600 38.600 37.809 0.791 RESID 11 (I): H 7.760 7.760 8.031 -0.271 RESID 12 (I): N 123.000 123.000 119.322 3.678 RESID 12 (I): HA 3.410 3.410 3.662 -0.252 RESID 12 (I): C 176.800 176.800 177.797 -0.997 RESID 12 (I): CA 67.000 67.000 65.345 1.655 RESID 12 (I): CB 37.900 37.900 37.545 0.355 RESID 12 (I): H 8.760 8.760 8.109 0.651 RESID 13 (A): N 122.500 122.500 122.753 -0.253 RESID 13 (A): HA 4.270 4.270 3.997 0.273 RESID 13 (A): C 180.700 180.700 179.974 0.726 RESID 13 (A): CA 55.900 55.900 55.354 0.546 RESID 13 (A): CB 18.600 18.600 18.065 0.535 RESID 13 (A): H 8.430 8.430 7.896 0.534 RESID 14 (E): N 114.400 114.400 117.515 -3.115 RESID 14 (E): HA 4.190 4.190 4.068 0.122 RESID 14 (E): C 179.100 179.100 179.754 -0.654 RESID 14 (E): CA 58.400 58.400 59.081 -0.681 RESID 14 (E): CB 30.000 30.000 29.691 0.309 RESID 14 (E): H 8.290 8.290 8.241 0.049 RESID 15 (T): N 115.300 115.300 116.105 -0.805 RESID 15 (T): HA 4.080 4.080 4.099 -0.019 RESID 15 (T): C 176.200 176.200 175.987 0.213 RESID 15 (T): CA 66.500 66.500 65.744 0.756 RESID 15 (T): CB 69.400 69.400 69.206 0.194 RESID 15 (T): H 8.400 8.400 7.960 0.440 RESID 16 (C): N 116.000 116.000 118.046 -2.046 RESID 16 (C): HA 4.570 4.570 4.568 0.002 RESID 16 (C): C 173.700 173.700 173.876 -0.176 RESID 16 (C): CA 59.200 59.200 59.366 -0.166 RESID 16 (C): CB 29.600 29.600 28.068 1.532 RESID 16 (C): H 8.150 8.150 8.053 0.097 RESID 17 (D): N 119.800 119.800 120.807 -1.007 RESID 17 (D): HA 4.410 4.410 4.366 0.044 RESID 17 (D): C 174.700 174.700 175.192 -0.492 RESID 17 (D): CA 55.200 55.200 55.739 -0.539 RESID 17 (D): CB 38.900 38.900 38.976 -0.076 RESID 17 (D): H 7.730 7.730 8.085 -0.355 RESID 18 (I): N 119.100 119.100 115.556 3.544 RESID 18 (I): HA 4.590 4.590 4.655 -0.065 RESID 18 (I): C 174.200 174.200 173.359 0.841 RESID 18 (I): CA 57.800 57.800 57.762 0.038 RESID 18 (I): CB 42.000 42.000 40.705 1.295 RESID 18 (I): H 7.420 7.420 7.931 -0.511 RESID 19 (P): HA 4.370 4.370 4.462 -0.092 RESID 19 (P): C 179.400 179.400 177.781 1.619 RESID 19 (P): CA 63.100 63.100 62.923 0.177 RESID 19 (P): CB 32.100 32.100 32.481 -0.381 RESID 20 (R): N 129.000 129.000 125.681 3.319 RESID 20 (R): HA 3.860 3.860 3.789 0.071 RESID 20 (R): C 178.500 178.500 178.625 -0.125 RESID 20 (R): CA 58.800 58.800 59.376 -0.576 RESID 20 (R): CB 29.500 29.500 29.742 -0.242 RESID 20 (R): H 9.150 9.150 8.873 0.277 RESID 21 (E): N 117.300 117.300 114.495 2.805 RESID 21 (E): HA 4.300 4.300 4.139 0.161 RESID 21 (E): C 177.200 177.200 177.344 -0.144 RESID 21 (E): CA 58.600 58.600 58.672 -0.072 RESID 21 (E): CB 28.500 28.500 28.893 -0.393 RESID 21 (E): H 9.830 9.830 8.491 1.339 RESID 22 (T): N 110.100 110.100 110.283 -0.183 RESID 22 (T): HA 4.340 4.340 4.320 0.020 RESID 22 (T): C 173.000 173.000 175.012 -2.012 RESID 22 (T): CA 62.300 62.300 63.014 -0.714 RESID 22 (T): CB 70.000 70.000 69.297 0.703 RESID 22 (T): H 7.780 7.780 7.811 -0.031 RESID 23 (I): N 122.500 122.500 125.497 -2.997 RESID 23 (I): HA 4.000 4.000 4.271 -0.271 RESID 23 (I): C 174.700 174.700 175.996 -1.296 RESID 23 (I): CA 62.600 62.600 60.595 2.005 RESID 23 (I): CB 38.500 38.500 36.869 1.631 RESID 23 (I): H 7.590 7.590 7.518 0.072 RESID 24 (T): N 118.700 118.700 120.078 -1.378 RESID 24 (T): HA 5.290 5.290 4.940 0.350 RESID 24 (T): C 174.300 174.300 174.602 -0.302 RESID 24 (T): CA 59.000 59.000 59.315 -0.315 RESID 24 (T): CB 69.800 69.800 69.025 0.775 RESID 24 (T): H 8.620 8.620 8.488 0.132 RESID 25 (P): HA 3.770 3.770 3.457 0.313 RESID 25 (P): C 176.200 176.200 177.225 -1.025 RESID 25 (P): CA 64.900 64.900 64.906 -0.006 RESID 25 (P): CB 31.800 31.800 31.348 0.452 RESID 26 (E): N 110.800 110.800 112.432 -1.632 RESID 26 (E): HA 4.170 4.170 4.290 -0.120 RESID 26 (E): C 176.900 176.900 176.182 0.718 RESID 26 (E): CA 56.300 56.300 55.479 0.821 RESID 26 (E): CB 29.500 29.500 28.939 0.562 RESID 26 (E): H 7.380 7.380 8.462 -1.082 RESID 27 (S): N 118.100 118.100 118.076 0.024 RESID 27 (S): HA 4.300 4.300 4.425 -0.125 RESID 27 (S): C 172.100 172.100 173.763 -1.663 RESID 27 (S): CA 61.000 61.000 59.496 1.504 RESID 27 (S): CB 64.200 64.200 63.599 0.601 RESID 27 (S): H 8.050 8.050 7.505 0.545 RESID 28 (H): N 128.100 128.100 127.088 1.012 RESID 28 (H): HA 4.740 4.740 4.851 -0.111 RESID 28 (H): C 178.200 178.200 176.067 2.133 RESID 28 (H): CA 56.300 56.300 56.351 -0.051 RESID 28 (H): CB 32.600 32.600 31.306 1.294 RESID 28 (H): H 10.680 10.680 8.878 1.802 RESID 29 (A): N 130.100 130.100 132.026 -1.926 RESID 29 (A): HA 3.950 3.950 4.076 -0.126 RESID 29 (A): C 175.700 175.700 178.745 -3.045 RESID 29 (A): CA 55.900 55.900 56.001 -0.101 RESID 29 (A): CB 18.800 18.800 19.005 -0.205 RESID 29 (A): H 9.290 9.290 8.867 0.423 RESID 30 (I): N 113.300 113.300 116.490 -3.190 RESID 30 (I): HA 4.210 4.210 4.358 -0.148 RESID 30 (I): CA 62.900 62.900 64.060 -1.160 RESID 30 (I): CB 39.100 39.100 38.656 0.444 RESID 30 (I): H 8.550 8.550 8.101 0.449 RESID 31 (D): N 120.600 120.600 119.393 1.207 RESID 31 (D): HA 4.180 4.180 4.372 -0.192 RESID 31 (D): C 177.200 177.200 177.384 -0.184 RESID 31 (D): CA 57.500 57.500 57.094 0.406 RESID 31 (D): CB 40.000 40.000 41.058 -1.058 RESID 31 (D): H 8.480 8.480 8.146 0.334 RESID 32 (D): N 114.200 114.200 119.006 -4.806 RESID 32 (D): HA 5.060 5.060 4.680 0.380 RESID 32 (D): C 177.500 177.500 178.407 -0.907 RESID 32 (D): CA 56.000 56.000 55.777 0.223 RESID 32 (D): CB 42.200 42.200 42.512 -0.312 RESID 32 (D): H 8.460 8.460 8.140 0.320 RESID 33 (L): N 113.800 113.800 119.719 -5.919 RESID 33 (L): HA 4.470 4.470 4.289 0.181 RESID 33 (L): C 177.400 177.400 177.099 0.301 RESID 33 (L): CA 54.900 54.900 55.485 -0.585 RESID 33 (L): CB 41.200 41.200 42.687 -1.487 RESID 33 (L): H 7.220 7.220 8.059 -0.839 RESID 34 (G): N 107.000 107.000 106.763 0.237 RESID 34 (G): C 174.500 174.500 174.850 -0.350 RESID 34 (G): CA 46.900 46.900 45.448 1.452 RESID 34 (G): H 7.320 7.320 7.712 -0.392 RESID 35 (I): N 121.100 121.100 120.644 0.456 RESID 35 (I): HA 4.070 4.070 4.125 -0.055 RESID 35 (I): C 175.300 175.300 175.412 -0.112 RESID 35 (I): CA 62.000 62.000 61.644 0.356 RESID 35 (I): CB 37.600 37.600 38.592 -0.992 RESID 35 (I): H 7.880 7.880 8.176 -0.296 RESID 36 (D): N 127.300 127.300 126.963 0.337 RESID 36 (D): HA 4.810 4.810 4.828 -0.018 RESID 36 (D): C 177.100 177.100 177.205 -0.105 RESID 36 (D): CA 52.600 52.600 52.620 -0.020 RESID 36 (D): CB 42.600 42.600 43.477 -0.877 RESID 36 (D): H 8.790 8.790 8.210 0.580 RESID 37 (S): N 114.200 114.200 117.262 -3.062 RESID 37 (S): HA 4.070 4.070 4.413 -0.343 RESID 37 (S): C 176.900 176.900 176.687 0.213 RESID 37 (S): CA 62.100 62.100 61.958 0.142 RESID 37 (S): CB 62.800 62.800 63.237 -0.437 RESID 37 (S): H 8.370 8.370 8.735 -0.365 RESID 38 (L): N 122.800 122.800 118.008 4.792 RESID 38 (L): HA 4.230 4.230 4.267 -0.037 RESID 38 (L): C 180.100 180.100 178.007 2.093 RESID 38 (L): CA 57.800 57.800 58.351 -0.551 RESID 38 (L): CB 41.000 41.000 41.278 -0.278 RESID 38 (L): H 7.970 7.970 7.904 0.066 RESID 39 (D): N 121.500 121.500 120.747 0.753 RESID 39 (D): HA 4.450 4.450 4.597 -0.147 RESID 39 (D): C 179.000 179.000 178.834 0.166 RESID 39 (D): CA 57.000 57.000 57.557 -0.557 RESID 39 (D): CB 41.200 41.200 40.513 0.687 RESID 39 (D): H 8.350 8.350 7.608 0.742 RESID 40 (F): N 118.800 118.800 121.472 -2.672 RESID 40 (F): HA 4.070 4.070 4.197 -0.127 RESID 40 (F): C 177.500 177.500 177.209 0.291 RESID 40 (F): CA 61.800 61.800 61.279 0.521 RESID 40 (F): CB 38.400 38.400 39.262 -0.862 RESID 40 (F): H 8.600 8.600 8.260 0.340 RESID 41 (L): N 118.900 118.900 119.409 -0.509 RESID 41 (L): HA 3.980 3.980 3.819 0.161 RESID 41 (L): C 179.300 179.300 178.878 0.422 RESID 41 (L): CA 58.400 58.400 58.308 0.092 RESID 41 (L): CB 41.000 41.000 41.203 -0.203 RESID 41 (L): H 7.610 7.610 7.813 -0.203 RESID 42 (D): N 119.600 119.600 120.195 -0.595 RESID 42 (D): HA 4.590 4.590 4.449 0.141 RESID 42 (D): C 179.800 179.800 179.096 0.704 RESID 42 (D): CA 57.600 57.600 57.702 -0.102 RESID 42 (D): CB 40.300 40.300 40.768 -0.468 RESID 42 (D): H 7.350 7.350 7.516 -0.166 RESID 43 (I): N 122.500 122.500 120.700 1.800 RESID 43 (I): HA 3.520 3.520 3.699 -0.179 RESID 43 (I): C 177.100 177.100 178.181 -1.081 RESID 43 (I): CA 65.200 65.200 65.141 0.059 RESID 43 (I): CB 37.900 37.900 37.768 0.132 RESID 43 (I): H 8.080 8.080 8.190 -0.110 RESID 44 (A): N 122.500 122.500 122.040 0.460 RESID 44 (A): HA 3.860 3.860 3.946 -0.086 RESID 44 (A): C 178.500 178.500 179.454 -0.954 RESID 44 (A): CA 55.700 55.700 54.835 0.865 RESID 44 (A): CB 18.300 18.300 17.913 0.387 RESID 44 (A): H 8.840 8.840 7.637 1.203 RESID 45 (F): N 117.300 117.300 120.643 -3.343 RESID 45 (F): HA 4.500 4.500 4.463 0.037 RESID 45 (F): C 178.300 178.300 177.247 1.053 RESID 45 (F): CA 60.600 60.600 60.259 0.341 RESID 45 (F): CB 38.700 38.700 39.112 -0.412 RESID 45 (F): H 8.100 8.100 8.270 -0.170 RESID 46 (A): N 121.500 121.500 122.215 -0.715 RESID 46 (A): HA 4.170 4.170 3.901 0.269 RESID 46 (A): C 181.400 181.400 179.567 1.833 RESID 46 (A): CA 55.000 55.000 54.811 0.189 RESID 46 (A): CB 19.200 19.200 18.022 1.178 RESID 46 (A): H 7.770 7.770 7.956 -0.186 RESID 47 (I): N 122.800 122.800 119.536 3.264 RESID 47 (I): HA 3.780 3.780 3.776 0.004 RESID 47 (I): C 177.000 177.000 177.601 -0.601 RESID 47 (I): CA 66.000 66.000 65.671 0.329 RESID 47 (I): CB 38.000 38.000 37.687 0.313 RESID 47 (I): H 8.970 8.970 7.984 0.986 RESID 48 (D): N 123.700 123.700 120.206 3.494 RESID 48 (D): HA 4.370 4.370 4.411 -0.041 RESID 48 (D): C 180.200 180.200 178.993 1.207 RESID 48 (D): CA 57.700 57.700 57.526 0.174 RESID 48 (D): CB 40.300 40.300 40.033 0.267 RESID 48 (D): H 8.960 8.960 8.112 0.848 RESID 49 (K): N 117.500 117.500 119.507 -2.007 RESID 49 (K): HA 4.020 4.020 3.955 0.065 RESID 49 (K): C 178.800 178.800 178.700 0.100 RESID 49 (K): CA 58.600 58.600 58.652 -0.052 RESID 49 (K): CB 32.600 32.600 32.248 0.352 RESID 49 (K): H 7.600 7.600 7.426 0.174 RESID 50 (A): N 120.900 120.900 121.328 -0.428 RESID 50 (A): HA 4.030 4.030 4.002 0.028 RESID 50 (A): C 179.400 179.400 179.785 -0.385 RESID 50 (A): CA 54.600 54.600 54.490 0.110 RESID 50 (A): CB 19.100 19.100 18.551 0.549 RESID 50 (A): H 8.150 8.150 7.738 0.412 RESID 51 (F): N 111.500 111.500 114.839 -3.339 RESID 51 (F): HA 4.540 4.540 4.431 0.109 RESID 51 (F): C 176.200 176.200 176.147 0.053 RESID 51 (F): CA 58.400 58.400 58.410 -0.010 RESID 51 (F): CB 40.500 40.500 39.294 1.206 RESID 51 (F): H 8.630 8.630 8.140 0.490 RESID 52 (G): N 111.900 111.900 107.977 3.923 RESID 52 (G): C 174.900 174.900 174.234 0.666 RESID 52 (G): CA 47.500 47.500 45.614 1.885 RESID 52 (G): H 8.160 8.160 7.843 0.317 RESID 53 (I): N 110.700 110.700 114.047 -3.347 RESID 53 (I): HA 4.670 4.670 4.546 0.124 RESID 53 (I): C 173.500 173.500 174.158 -0.658 RESID 53 (I): CA 58.600 58.600 58.560 0.040 RESID 53 (I): CB 42.900 42.900 40.548 2.352 RESID 53 (I): H 7.460 7.460 7.516 -0.056 RESID 54 (K): N 119.700 119.700 121.688 -1.988 RESID 54 (K): HA 4.610 4.610 4.436 0.174 RESID 54 (K): C 175.900 175.900 175.562 0.338 RESID 54 (K): CA 53.300 53.300 55.349 -2.049 RESID 54 (K): CB 33.000 33.000 33.261 -0.261 RESID 54 (K): H 7.970 7.970 8.089 -0.119 RESID 55 (L): N 130.500 130.500 127.983 2.517 RESID 55 (L): HA 3.850 3.850 4.320 -0.470 RESID 55 (L): C 177.200 177.200 175.734 1.466 RESID 55 (L): CA 53.300 53.300 52.366 0.934 RESID 55 (L): CB 42.000 42.000 41.615 0.385 RESID 55 (L): H 10.560 10.560 8.524 2.036 RESID 56 (P): HA 4.600 4.600 4.238 0.362 RESID 56 (P): C 174.600 174.600 175.724 -1.124 RESID 56 (P): CA 61.500 61.500 62.148 -0.648 RESID 56 (P): CB 27.400 27.400 29.644 -2.244 RESID 57 (L): N 121.500 121.500 121.758 -0.258 RESID 57 (L): HA 3.410 3.410 3.537 -0.127 RESID 57 (L): C 179.100 179.100 177.597 1.503 RESID 57 (L): CA 58.200 58.200 57.778 0.422 RESID 57 (L): CB 42.100 42.100 41.655 0.445 RESID 57 (L): H 7.470 7.470 7.607 -0.137 RESID 58 (E): N 119.100 119.100 117.927 1.173 RESID 58 (E): HA 3.980 3.980 3.914 0.066 RESID 58 (E): C 178.500 178.500 178.045 0.455 RESID 58 (E): CA 59.900 59.900 59.531 0.369 RESID 58 (E): CB 28.700 28.700 28.538 0.162 RESID 58 (E): H 8.840 8.840 8.514 0.326 RESID 59 (K): N 121.900 121.900 121.025 0.875 RESID 59 (K): HA 4.100 4.100 4.076 0.024 RESID 59 (K): C 178.700 178.700 178.611 0.089 RESID 59 (K): CA 58.900 58.900 58.531 0.369 RESID 59 (K): CB 32.200 32.200 31.555 0.645 RESID 59 (K): H 7.420 7.420 7.897 -0.477 RESID 60 (W): N 119.900 119.900 118.277 1.623 RESID 60 (W): HA 4.200 4.200 4.372 -0.172 RESID 60 (W): C 178.300 178.300 179.495 -1.195 RESID 60 (W): CA 57.700 57.700 57.672 0.028 RESID 60 (W): CB 28.600 28.600 27.859 0.741 RESID 60 (W): H 8.120 8.120 7.847 0.273 RESID 61 (T): N 113.100 113.100 116.564 -3.464 RESID 61 (T): HA 3.870 3.870 4.213 -0.343 RESID 61 (T): C 176.300 176.300 176.888 -0.588 RESID 61 (T): CA 67.100 67.100 67.277 -0.177 RESID 61 (T): CB 68.900 68.900 68.685 0.215 RESID 61 (T): H 8.430 8.430 8.266 0.164 RESID 62 (Q): N 122.300 122.300 120.884 1.416 RESID 62 (Q): HA 4.040 4.040 4.079 -0.039 RESID 62 (Q): C 177.900 177.900 178.556 -0.656 RESID 62 (Q): CA 59.000 59.000 59.325 -0.325 RESID 62 (Q): CB 28.100 28.100 28.647 -0.547 RESID 62 (Q): H 7.820 7.820 8.037 -0.217 RESID 63 (E): N 119.000 119.000 120.447 -1.447 RESID 63 (E): HA 4.070 4.070 4.101 -0.031 RESID 63 (E): C 180.000 180.000 179.161 0.839 RESID 63 (E): CA 60.200 60.200 59.586 0.614 RESID 63 (E): CB 30.400 30.400 29.730 0.670 RESID 63 (E): H 8.420 8.420 8.158 0.262 RESID 64 (V): N 119.600 119.600 119.446 0.154 RESID 64 (V): HA 4.120 4.120 4.201 -0.081 RESID 64 (V): C 180.600 180.600 179.078 1.522 RESID 64 (V): CA 65.400 65.400 65.871 -0.471 RESID 64 (V): CB 31.900 31.900 31.457 0.443 RESID 64 (V): H 8.160 8.160 7.957 0.203 RESID 65 (N): N 121.600 121.600 119.819 1.781 RESID 65 (N): HA 4.510 4.510 4.513 -0.003 RESID 65 (N): C 177.300 177.300 176.588 0.712 RESID 65 (N): CA 56.300 56.300 55.876 0.424 RESID 65 (N): CB 38.100 38.100 38.224 -0.124 RESID 65 (N): H 8.510 8.510 8.364 0.146 RESID 66 (D): N 117.800 117.800 117.467 0.333 RESID 66 (D): HA 4.740 4.740 4.802 -0.062 RESID 66 (D): C 177.000 177.000 176.851 0.149 RESID 66 (D): CA 54.800 54.800 53.458 1.342 RESID 66 (D): CB 41.300 41.300 41.208 0.092 RESID 66 (D): H 8.460 8.460 7.960 0.500 RESID 67 (G): N 108.600 108.600 107.790 0.810 RESID 67 (G): C 174.800 174.800 175.668 -0.868 RESID 67 (G): CA 46.000 46.000 45.874 0.126 RESID 67 (G): H 8.100 8.100 7.677 0.423 RESID 68 (K): N 118.800 118.800 119.042 -0.242 RESID 68 (K): HA 4.310 4.310 4.108 0.202 RESID 68 (K): C 175.100 175.100 176.782 -1.682 RESID 68 (K): CA 56.400 56.400 57.711 -1.311 RESID 68 (K): CB 33.500 33.500 33.138 0.362 RESID 68 (K): H 8.410 8.410 8.311 0.099 RESID 69 (A): N 120.400 120.400 120.176 0.224 RESID 69 (A): HA 4.610 4.610 4.740 -0.130 RESID 69 (A): C 175.900 175.900 175.425 0.475 RESID 69 (A): CA 50.500 50.500 51.115 -0.615 RESID 69 (A): CB 24.000 24.000 20.858 3.142 RESID 69 (A): H 7.510 7.510 7.544 -0.034 RESID 70 (T): N 109.800 109.800 109.885 -0.085 RESID 70 (T): HA 4.750 4.750 4.468 0.282 RESID 70 (T): C 175.600 175.600 176.158 -0.558 RESID 70 (T): CA 59.600 59.600 61.223 -1.623 RESID 70 (T): CB 70.700 70.700 70.622 0.078 RESID 70 (T): H 7.960 7.960 8.106 -0.146 RESID 71 (T): N 111.400 111.400 112.953 -1.553 RESID 71 (T): HA 4.110 4.110 3.928 0.182 RESID 71 (T): C 177.500 177.500 176.550 0.950 RESID 71 (T): CA 65.100 65.100 65.880 -0.780 RESID 71 (T): CB 68.900 68.900 68.502 0.398 RESID 71 (T): H 9.000 9.000 8.392 0.608 RESID 72 (E): N 122.100 122.100 121.082 1.018 RESID 72 (E): HA 3.860 3.860 4.115 -0.255 RESID 72 (E): C 177.500 177.500 179.191 -1.691 RESID 72 (E): CA 59.900 59.900 59.663 0.237 RESID 72 (E): CB 29.000 29.000 29.217 -0.217 RESID 72 (E): H 8.820 8.820 8.681 0.140 RESID 73 (Q): N 116.800 116.800 115.759 1.041 RESID 73 (Q): HA 3.630 3.630 3.855 -0.225 RESID 73 (Q): C 174.000 174.000 177.500 -3.500 RESID 73 (Q): CA 58.000 58.000 57.903 0.097 RESID 73 (Q): CB 28.600 28.600 28.428 0.172 RESID 73 (Q): H 7.300 7.300 7.816 -0.516 RESID 74 (Y): N 112.700 112.700 113.559 -0.859 RESID 74 (Y): HA 4.080 4.080 4.340 -0.260 RESID 74 (Y): C 173.900 173.900 176.076 -2.176 RESID 74 (Y): CA 56.800 56.800 58.126 -1.326 RESID 74 (Y): CB 40.300 40.300 40.025 0.275 RESID 74 (Y): H 6.310 6.310 7.729 -1.419 RESID 75 (F): N 107.900 107.900 116.939 -9.039 RESID 75 (F): HA 4.660 4.660 4.620 0.040 RESID 75 (F): C 177.900 177.900 174.030 3.870 RESID 75 (F): CA 57.400 57.400 58.114 -0.714 RESID 75 (F): CB 39.700 39.700 39.623 0.077 RESID 75 (F): H 7.760 7.760 8.116 -0.356 RESID 76 (V): N 120.700 120.700 119.752 0.948 RESID 76 (V): HA 4.770 4.770 4.608 0.162 RESID 76 (V): C 180.000 180.000 176.401 3.599 RESID 76 (V): CA 62.900 62.900 60.722 2.178 RESID 76 (V): CB 31.200 31.200 33.996 -2.796 RESID 76 (V): H 7.010 7.010 7.701 -0.691 RESID 77 (L): N 131.600 131.600 127.997 3.603 RESID 77 (L): HA 4.030 4.030 4.127 -0.097 RESID 77 (L): C 179.000 179.000 178.969 0.031 RESID 77 (L): CA 59.100 59.100 58.781 0.319 RESID 77 (L): CB 41.000 41.000 40.914 0.086 RESID 77 (L): H 8.880 8.880 8.861 0.019 RESID 78 (K): N 116.600 116.600 118.562 -1.962 RESID 78 (K): HA 4.210 4.210 3.813 0.397 RESID 78 (K): C 178.000 178.000 178.768 -0.768 RESID 78 (K): CA 59.100 59.100 59.227 -0.127 RESID 78 (K): CB 31.100 31.100 31.568 -0.468 RESID 78 (K): H 9.540 9.540 8.091 1.449 RESID 79 (N): N 121.400 121.400 119.245 2.155 RESID 79 (N): HA 4.650 4.650 4.514 0.136 RESID 79 (N): C 176.200 176.200 177.616 -1.416 RESID 79 (N): CA 54.600 54.600 55.180 -0.580 RESID 79 (N): CB 37.200 37.200 38.177 -0.977 RESID 79 (N): H 7.350 7.350 7.671 -0.321 RESID 80 (L): N 124.300 124.300 122.605 1.695 RESID 80 (L): HA 4.030 4.030 4.016 0.014 RESID 80 (L): C 178.700 178.700 177.844 0.856 RESID 80 (L): CA 58.800 58.800 58.084 0.716 RESID 80 (L): CB 40.800 40.800 41.637 -0.837 RESID 80 (L): H 8.260 8.260 8.538 -0.278 RESID 81 (A): N 118.100 118.100 120.492 -2.392 RESID 81 (A): HA 3.870 3.870 3.886 -0.016 RESID 81 (A): C 177.600 177.600 179.074 -1.474 RESID 81 (A): CA 55.200 55.200 54.979 0.221 RESID 81 (A): CB 17.300 17.300 18.061 -0.761 RESID 81 (A): H 8.580 8.580 7.947 0.633 RESID 82 (A): N 119.700 119.700 121.357 -1.657 RESID 82 (A): HA 4.210 4.210 4.019 0.191 RESID 82 (A): C 180.700 180.700 179.774 0.926 RESID 82 (A): CA 55.400 55.400 54.976 0.424 RESID 82 (A): CB 17.900 17.900 18.124 -0.224 RESID 82 (A): H 7.230 7.230 7.702 -0.472 RESID 83 (R): N 118.300 118.300 118.819 -0.519 RESID 83 (R): HA 4.340 4.340 4.241 0.099 RESID 83 (R): C 180.500 180.500 179.243 1.257 RESID 83 (R): CA 58.500 58.500 58.670 -0.170 RESID 83 (R): CB 31.900 31.900 29.782 2.118 RESID 83 (R): H 8.520 8.520 7.762 0.758 RESID 84 (I): N 121.300 121.300 119.533 1.767 RESID 84 (I): HA 3.380 3.380 3.611 -0.231 RESID 84 (I): C 177.300 177.300 177.532 -0.232 RESID 84 (I): CA 66.200 66.200 65.640 0.560 RESID 84 (I): CB 37.700 37.700 37.298 0.402 RESID 84 (I): H 8.350 8.350 8.089 0.261 RESID 85 (D): N 120.200 120.200 120.292 -0.092 RESID 85 (D): HA 4.410 4.410 4.353 0.057 RESID 85 (D): C 180.200 180.200 178.648 1.552 RESID 85 (D): CA 58.000 58.000 57.666 0.334 RESID 85 (D): CB 39.500 39.500 41.072 -1.572 RESID 85 (D): H 8.330 8.330 8.125 0.205 RESID 86 (E): N 121.100 121.100 119.645 1.455 RESID 86 (E): HA 4.120 4.120 4.171 -0.051 RESID 86 (E): C 179.800 179.800 179.469 0.331 RESID 86 (E): CA 59.300 59.300 59.138 0.162 RESID 86 (E): CB 29.500 29.500 29.805 -0.305 RESID 86 (E): H 8.060 8.060 7.849 0.211 RESID 87 (L): N 122.700 122.700 120.335 2.365 RESID 87 (L): HA 4.200 4.200 4.109 0.091 RESID 87 (L): C 180.500 180.500 179.087 1.413 RESID 87 (L): CA 58.200 58.200 57.865 0.335 RESID 87 (L): CB 42.100 42.100 41.806 0.294 RESID 87 (L): H 8.090 8.090 8.139 -0.049 RESID 88 (V): N 122.800 122.800 119.435 3.365 RESID 88 (V): HA 3.540 3.540 3.607 -0.067 RESID 88 (V): C 179.200 179.200 178.086 1.114 RESID 88 (V): CA 66.800 66.800 66.532 0.268 RESID 88 (V): CB 32.300 32.300 31.573 0.727 RESID 88 (V): H 9.030 9.030 8.113 0.917 RESID 89 (A): N 123.000 123.000 121.959 1.041 RESID 89 (A): HA 4.220 4.220 3.955 0.265 RESID 89 (A): C 180.000 180.000 179.252 0.748 RESID 89 (A): CA 54.700 54.700 54.997 -0.297 RESID 89 (A): CB 18.000 18.000 18.328 -0.328 RESID 89 (A): H 8.180 8.180 7.648 0.532 RESID 90 (A): N 120.100 120.100 120.970 -0.870 RESID 90 (A): HA 4.270 4.270 4.015 0.255 RESID 90 (A): C 179.200 179.200 179.321 -0.121 RESID 90 (A): CA 53.900 53.900 54.901 -1.001 RESID 90 (A): CB 18.500 18.500 18.687 -0.187 RESID 90 (A): H 7.850 7.850 8.062 -0.212 RESID 91 (K): N 119.000 119.000 116.177 2.823 RESID 91 (K): HA 4.190 4.190 4.125 0.065 RESID 91 (K): C 178.400 178.400 178.304 0.096 RESID 91 (K): CA 58.500 58.500 58.273 0.227 RESID 91 (K): CB 32.400 32.400 32.173 0.227 RESID 91 (K): H 7.680 7.680 7.909 -0.229 RESID 92 (G): N 107.100 107.100 106.692 0.408 RESID 92 (G): C 174.700 174.700 174.364 0.336 RESID 92 (G): CA 46.000 46.000 45.017 0.982 RESID 92 (G): H 8.100 8.100 7.407 0.693 RESID 93 (A): N 123.200 123.200 122.380 0.820 RESID 93 (A): HA 4.300 4.300 4.056 0.244 RESID 93 (A): C 178.300 178.300 176.686 1.614 RESID 93 (A): CA 53.100 53.100 53.958 -0.858 RESID 93 (A): CB 19.000 19.000 17.661 1.339 RESID 93 (A): H 7.900 7.900 7.568 0.332 RESID 94 (L): N 119.800 119.800 121.416 -1.616 RESID 94 (L): HA 4.270 4.270 4.551 -0.281 RESID 94 (L): C 177.900 177.900 175.429 2.471 RESID 94 (L): CA 55.900 55.900 55.774 0.126 RESID 94 (L): CB 42.300 42.300 41.948 0.352 RESID 94 (L): H 7.940 7.940 8.073 -0.133 RESID 95 (E): N 119.900 119.900 125.171 -5.271 RESID 95 (E): HA 4.190 4.190 4.345 -0.155 RESID 95 (E): C 176.500 176.500 175.240 1.260 RESID 95 (E): CA 56.900 56.900 55.871 1.029 RESID 95 (E): CB 30.200 30.200 31.066 -0.866 RESID 95 (E): H 8.100 8.100 8.388 -0.288 RESID 96 (H): N 118.900 118.900 115.726 3.174 RESID 96 (H): CA 56.300 56.300 56.112 0.188 RESID 96 (H): CB 30.300 30.300 31.416 -1.115 RESID 96 (H): H 8.190 8.190 8.079 0.111 N HA C CA CB H RESID 3 (S): 2.674 -0.085 0.139 0.918 -1.014 0.802 RESID 4 (T): 0.595 -0.236 -0.699 -0.009 -1.700 0.035 RESID 5 (F): -0.259 -0.455 ----- 1.731 0.230 0.809 RESID 6 (D): 1.104 -0.020 1.046 0.189 0.226 -0.577 RESID 7 (R): 1.083 0.010 0.415 0.456 0.741 0.161 RESID 8 (V): 0.089 -0.291 -0.714 0.442 0.190 0.845 RESID 9 (A): 0.756 -0.203 -0.466 0.280 -0.585 0.553 RESID 10 (T): -1.946 -0.150 -0.983 0.254 0.349 0.389 RESID 11 (I): -0.596 0.071 1.119 0.006 0.791 -0.271 RESID 12 (I): 3.678 -0.252 -0.997 1.655 0.355 0.651 RESID 13 (A): -0.253 0.273 0.726 0.546 0.535 0.534 RESID 14 (E): -3.115 0.122 -0.654 -0.681 0.309 0.049 RESID 15 (T): -0.805 -0.019 0.213 0.756 0.194 0.440 RESID 16 (C): -2.046 0.002 -0.176 -0.166 1.532 0.097 RESID 17 (D): -1.007 0.044 -0.492 -0.539 -0.076 -0.355 RESID 18 (I): 3.544 -0.065 0.841 0.038 1.295 -0.511 RESID 19 (P): ----- -0.092 1.619 0.177 -0.381 ----- RESID 20 (R): 3.319 0.071 -0.125 -0.576 -0.242 0.277 RESID 21 (E): 2.805 0.161 -0.144 -0.072 -0.393 1.339 RESID 22 (T): -0.183 0.020 -2.012 -0.714 0.703 -0.031 RESID 23 (I): -2.997 -0.271 -1.296 2.005 1.631 0.072 RESID 24 (T): -1.378 0.350 -0.302 -0.315 0.775 0.132 RESID 25 (P): ----- 0.313 -1.025 -0.006 0.452 ----- RESID 26 (E): -1.632 -0.120 0.718 0.821 0.562 -1.082 RESID 27 (S): 0.024 -0.125 -1.663 1.504 0.601 0.545 RESID 28 (H): 1.012 -0.111 2.133 -0.051 1.294 1.802 RESID 29 (A): -1.926 -0.126 -3.045 -0.101 -0.205 0.423 RESID 30 (I): -3.190 -0.148 ----- -1.160 0.444 0.449 RESID 31 (D): 1.207 -0.192 -0.184 0.406 -1.058 0.334 RESID 32 (D): -4.806 0.380 -0.907 0.223 -0.312 0.320 RESID 33 (L): -5.919 0.181 0.301 -0.585 -1.487 -0.839 RESID 34 (G): 0.237 ----- -0.350 1.452 ----- -0.392 RESID 35 (I): 0.456 -0.055 -0.112 0.356 -0.992 -0.296 RESID 36 (D): 0.337 -0.018 -0.105 -0.020 -0.877 0.580 RESID 37 (S): -3.062 -0.343 0.213 0.142 -0.437 -0.365 RESID 38 (L): 4.792 -0.037 2.093 -0.551 -0.278 0.066 RESID 39 (D): 0.753 -0.147 0.166 -0.557 0.687 0.742 RESID 40 (F): -2.672 -0.127 0.291 0.521 -0.862 0.340 RESID 41 (L): -0.509 0.161 0.422 0.092 -0.203 -0.203 RESID 42 (D): -0.595 0.141 0.704 -0.102 -0.468 -0.166 RESID 43 (I): 1.800 -0.179 -1.081 0.059 0.132 -0.110 RESID 44 (A): 0.460 -0.086 -0.954 0.865 0.387 1.203 RESID 45 (F): -3.343 0.037 1.053 0.341 -0.412 -0.170 RESID 46 (A): -0.715 0.269 1.833 0.189 1.178 -0.186 RESID 47 (I): 3.264 0.004 -0.601 0.329 0.313 0.986 RESID 48 (D): 3.494 -0.041 1.207 0.174 0.267 0.848 RESID 49 (K): -2.007 0.065 0.100 -0.052 0.352 0.174 RESID 50 (A): -0.428 0.028 -0.385 0.110 0.549 0.412 RESID 51 (F): -3.339 0.109 0.053 -0.010 1.206 0.490 RESID 52 (G): 3.923 ----- 0.666 1.885 ----- 0.317 RESID 53 (I): -3.347 0.124 -0.658 0.040 2.352 -0.056 RESID 54 (K): -1.988 0.174 0.338 -2.049 -0.261 -0.119 RESID 55 (L): 2.517 -0.470 1.466 0.934 0.385 2.036 RESID 56 (P): ----- 0.362 -1.124 -0.648 -2.244 ----- RESID 57 (L): -0.258 -0.127 1.503 0.422 0.445 -0.137 RESID 58 (E): 1.173 0.066 0.455 0.369 0.162 0.326 RESID 59 (K): 0.875 0.024 0.089 0.369 0.645 -0.477 RESID 60 (W): 1.623 -0.172 -1.195 0.028 0.741 0.273 RESID 61 (T): -3.464 -0.343 -0.588 -0.177 0.215 0.164 RESID 62 (Q): 1.416 -0.039 -0.656 -0.325 -0.547 -0.217 RESID 63 (E): -1.447 -0.031 0.839 0.614 0.670 0.262 RESID 64 (V): 0.154 -0.081 1.522 -0.471 0.443 0.203 RESID 65 (N): 1.781 -0.003 0.712 0.424 -0.124 0.146 RESID 66 (D): 0.333 -0.062 0.149 1.342 0.092 0.500 RESID 67 (G): 0.810 ----- -0.868 0.126 ----- 0.423 RESID 68 (K): -0.242 0.202 -1.682 -1.311 0.362 0.099 RESID 69 (A): 0.224 -0.130 0.475 -0.615 3.142 -0.034 RESID 70 (T): -0.085 0.282 -0.558 -1.623 0.078 -0.146 RESID 71 (T): -1.553 0.182 0.950 -0.780 0.398 0.608 RESID 72 (E): 1.018 -0.255 -1.691 0.237 -0.217 0.140 RESID 73 (Q): 1.041 -0.225 -3.500 0.097 0.172 -0.516 RESID 74 (Y): -0.859 -0.260 -2.176 -1.326 0.275 -1.419 RESID 75 (F): -9.039 0.040 3.870 -0.714 0.077 -0.356 RESID 76 (V): 0.948 0.162 3.599 2.178 -2.796 -0.691 RESID 77 (L): 3.603 -0.097 0.031 0.319 0.086 0.019 RESID 78 (K): -1.962 0.397 -0.768 -0.127 -0.468 1.449 RESID 79 (N): 2.155 0.136 -1.416 -0.580 -0.977 -0.321 RESID 80 (L): 1.695 0.014 0.856 0.716 -0.837 -0.278 RESID 81 (A): -2.392 -0.016 -1.474 0.221 -0.761 0.633 RESID 82 (A): -1.657 0.191 0.926 0.424 -0.224 -0.472 RESID 83 (R): -0.519 0.099 1.257 -0.170 2.118 0.758 RESID 84 (I): 1.767 -0.231 -0.232 0.560 0.402 0.261 RESID 85 (D): -0.092 0.057 1.552 0.334 -1.572 0.205 RESID 86 (E): 1.455 -0.051 0.331 0.162 -0.305 0.211 RESID 87 (L): 2.365 0.091 1.413 0.335 0.294 -0.049 RESID 88 (V): 3.365 -0.067 1.114 0.268 0.727 0.917 RESID 89 (A): 1.041 0.265 0.748 -0.297 -0.328 0.532 RESID 90 (A): -0.870 0.255 -0.121 -1.001 -0.187 -0.212 RESID 91 (K): 2.823 0.065 0.096 0.227 0.227 -0.229 RESID 92 (G): 0.408 ----- 0.336 0.982 ----- 0.693 RESID 93 (A): 0.820 0.244 1.614 -0.858 1.339 0.332 RESID 94 (L): -1.616 -0.281 2.471 0.126 0.352 -0.133 RESID 95 (E): -5.271 -0.155 1.260 1.029 -0.866 -0.288 RESID 96 (H): 3.174 ----- ----- 0.188 -1.115 0.111 DATA CS_STAT_INFO N RMS: 2.376 ppm Count: 91 Average Difference: 0.059 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 98 Average Difference: -0.019 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 92 Average Difference: -0.117 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 0.750 ppm Count: 95 Average Difference: -0.131 +/- 0.742 ppm DATA CS_STAT_INFO CB RMS: 0.900 ppm Count: 91 Average Difference: -0.101 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 91 Average Difference: -0.185 +/- 0.561 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.602 -0.022 RESID 2 (T): C 174.500 174.500 173.225 1.275 RESID 2 (T): CA 61.700 61.700 61.968 -0.268 RESID 2 (T): CB 70.400 70.400 69.638 0.762 RESID 3 (S): N 120.600 120.600 119.050 1.550 RESID 3 (S): HA 4.770 4.770 4.624 0.146 RESID 3 (S): C 175.100 175.100 175.846 -0.746 RESID 3 (S): CA 58.300 58.300 56.980 1.321 RESID 3 (S): CB 65.000 65.000 64.169 0.831 RESID 3 (S): H 9.110 9.110 8.322 0.788 RESID 4 (T): N 120.500 120.500 118.123 2.377 RESID 4 (T): HA 4.230 4.230 4.328 -0.098 RESID 4 (T): C 176.200 176.200 176.377 -0.177 RESID 4 (T): CA 67.700 67.700 66.835 0.865 RESID 4 (T): CB 67.500 67.500 68.771 -1.271 RESID 4 (T): H 8.900 8.900 8.940 -0.040 RESID 5 (F): N 121.100 121.100 121.169 -0.069 RESID 5 (F): HA 3.800 3.800 4.190 -0.390 RESID 5 (F): CA 62.700 62.700 61.474 1.226 RESID 5 (F): CB 38.700 38.700 38.733 -0.033 RESID 5 (F): H 9.110 9.110 8.630 0.480 RESID 6 (D): N 119.800 119.800 119.046 0.754 RESID 6 (D): HA 3.840 3.840 3.987 -0.147 RESID 6 (D): C 179.200 179.200 178.455 0.745 RESID 6 (D): CA 57.900 57.900 58.620 -0.720 RESID 6 (D): CB 40.900 40.900 40.313 0.587 RESID 6 (D): H 8.110 8.110 7.877 0.233 RESID 7 (R): N 119.100 119.100 119.340 -0.240 RESID 7 (R): HA 4.070 4.070 4.038 0.032 RESID 7 (R): C 179.400 179.400 178.756 0.644 RESID 7 (R): CA 59.300 59.300 58.585 0.715 RESID 7 (R): CB 31.100 31.100 29.643 1.457 RESID 7 (R): H 8.020 8.020 7.738 0.282 RESID 8 (V): N 120.600 120.600 119.834 0.766 RESID 8 (V): HA 3.510 3.510 3.763 -0.253 RESID 8 (V): C 176.800 176.800 177.750 -0.950 RESID 8 (V): CA 67.000 67.000 66.413 0.587 RESID 8 (V): CB 31.600 31.600 31.487 0.113 RESID 8 (V): H 8.540 8.540 7.789 0.751 RESID 9 (A): N 122.800 122.800 122.429 0.371 RESID 9 (A): HA 3.670 3.670 3.842 -0.172 RESID 9 (A): C 179.000 179.000 179.322 -0.322 RESID 9 (A): CA 55.800 55.800 55.440 0.360 RESID 9 (A): CB 17.200 17.200 17.803 -0.603 RESID 9 (A): H 8.930 8.930 8.372 0.558 RESID 10 (T): N 114.200 114.200 116.090 -1.890 RESID 10 (T): HA 3.800 3.800 3.891 -0.091 RESID 10 (T): C 175.500 175.500 176.503 -1.003 RESID 10 (T): CA 67.400 67.400 67.433 -0.034 RESID 10 (T): CB 68.900 68.900 68.739 0.161 RESID 10 (T): H 7.790 7.790 7.389 0.401 RESID 11 (I): N 122.000 122.000 122.461 -0.461 RESID 11 (I): HA 3.880 3.880 3.620 0.260 RESID 11 (I): C 179.700 179.700 178.407 1.293 RESID 11 (I): CA 65.500 65.500 65.574 -0.074 RESID 11 (I): CB 38.600 38.600 37.763 0.837 RESID 11 (I): H 7.760 7.760 7.686 0.074 RESID 12 (I): N 123.000 123.000 119.655 3.345 RESID 12 (I): HA 3.410 3.410 3.545 -0.135 RESID 12 (I): C 176.800 176.800 177.819 -1.019 RESID 12 (I): CA 67.000 67.000 65.232 1.768 RESID 12 (I): CB 37.900 37.900 37.538 0.362 RESID 12 (I): H 8.760 8.760 8.129 0.631 RESID 13 (A): N 122.500 122.500 121.821 0.679 RESID 13 (A): HA 4.270 4.270 3.956 0.314 RESID 13 (A): C 180.700 180.700 180.090 0.610 RESID 13 (A): CA 55.900 55.900 55.364 0.536 RESID 13 (A): CB 18.600 18.600 18.056 0.544 RESID 13 (A): H 8.430 8.430 8.006 0.424 RESID 14 (E): N 114.400 114.400 116.507 -2.107 RESID 14 (E): HA 4.190 4.190 4.119 0.071 RESID 14 (E): C 179.100 179.100 178.679 0.421 RESID 14 (E): CA 58.400 58.400 58.421 -0.021 RESID 14 (E): CB 30.000 30.000 29.740 0.260 RESID 14 (E): H 8.290 8.290 8.018 0.272 RESID 15 (T): N 115.300 115.300 113.934 1.366 RESID 15 (T): HA 4.080 4.080 4.282 -0.202 RESID 15 (T): C 176.200 176.200 175.167 1.033 RESID 15 (T): CA 66.500 66.500 65.760 0.741 RESID 15 (T): CB 69.400 69.400 69.403 -0.003 RESID 15 (T): H 8.400 8.400 7.738 0.662 RESID 16 (C): N 116.000 116.000 119.672 -3.672 RESID 16 (C): HA 4.570 4.570 4.657 -0.087 RESID 16 (C): C 173.700 173.700 173.665 0.035 RESID 16 (C): CA 59.200 59.200 58.823 0.377 RESID 16 (C): CB 29.600 29.600 28.780 0.820 RESID 16 (C): H 8.150 8.150 7.844 0.306 RESID 17 (D): N 119.800 119.800 120.579 -0.779 RESID 17 (D): HA 4.410 4.410 4.302 0.108 RESID 17 (D): C 174.700 174.700 174.809 -0.109 RESID 17 (D): CA 55.200 55.200 55.418 -0.218 RESID 17 (D): CB 38.900 38.900 38.610 0.290 RESID 17 (D): H 7.730 7.730 8.078 -0.348 RESID 18 (I): N 119.100 119.100 112.342 6.758 RESID 18 (I): HA 4.590 4.590 4.688 -0.098 RESID 18 (I): C 174.200 174.200 173.272 0.928 RESID 18 (I): CA 57.800 57.800 57.828 -0.028 RESID 18 (I): CB 42.000 42.000 40.628 1.372 RESID 18 (I): H 7.420 7.420 7.721 -0.301 RESID 19 (P): HA 4.370 4.370 4.675 -0.305 RESID 19 (P): C 179.400 179.400 177.365 2.035 RESID 19 (P): CA 63.100 63.100 62.736 0.364 RESID 19 (P): CB 32.100 32.100 32.409 -0.309 RESID 20 (R): N 129.000 129.000 125.719 3.281 RESID 20 (R): HA 3.860 3.860 4.007 -0.147 RESID 20 (R): C 178.500 178.500 177.668 0.832 RESID 20 (R): CA 58.800 58.800 58.408 0.392 RESID 20 (R): CB 29.500 29.500 29.528 -0.028 RESID 20 (R): H 9.150 9.150 8.779 0.371 RESID 21 (E): N 117.300 117.300 118.581 -1.281 RESID 21 (E): HA 4.300 4.300 4.260 0.040 RESID 21 (E): C 177.200 177.200 177.343 -0.143 RESID 21 (E): CA 58.600 58.600 58.214 0.386 RESID 21 (E): CB 28.500 28.500 29.163 -0.663 RESID 21 (E): H 9.830 9.830 8.706 1.124 RESID 22 (T): N 110.100 110.100 111.465 -1.365 RESID 22 (T): HA 4.340 4.340 4.408 -0.068 RESID 22 (T): C 173.000 173.000 174.238 -1.238 RESID 22 (T): CA 62.300 62.300 61.904 0.396 RESID 22 (T): CB 70.000 70.000 69.369 0.631 RESID 22 (T): H 7.780 7.780 7.653 0.127 RESID 23 (I): N 122.500 122.500 124.792 -2.292 RESID 23 (I): HA 4.000 4.000 4.334 -0.334 RESID 23 (I): C 174.700 174.700 175.087 -0.387 RESID 23 (I): CA 62.600 62.600 60.339 2.261 RESID 23 (I): CB 38.500 38.500 38.874 -0.374 RESID 23 (I): H 7.590 7.590 7.402 0.188 RESID 24 (T): N 118.700 118.700 118.623 0.077 RESID 24 (T): HA 5.290 5.290 5.035 0.255 RESID 24 (T): C 174.300 174.300 174.226 0.074 RESID 24 (T): CA 59.000 59.000 58.492 0.508 RESID 24 (T): CB 69.800 69.800 69.789 0.011 RESID 24 (T): H 8.620 8.620 8.011 0.609 RESID 25 (P): HA 3.770 3.770 3.635 0.135 RESID 25 (P): C 176.200 176.200 177.553 -1.353 RESID 25 (P): CA 64.900 64.900 65.210 -0.310 RESID 25 (P): CB 31.800 31.800 31.413 0.387 RESID 26 (E): N 110.800 110.800 113.038 -2.238 RESID 26 (E): HA 4.170 4.170 4.241 -0.071 RESID 26 (E): C 176.900 176.900 176.097 0.803 RESID 26 (E): CA 56.300 56.300 55.975 0.325 RESID 26 (E): CB 29.500 29.500 29.011 0.489 RESID 26 (E): H 7.380 7.380 8.486 -1.106 RESID 27 (S): N 118.100 118.100 116.927 1.173 RESID 27 (S): HA 4.300 4.300 4.389 -0.089 RESID 27 (S): C 172.100 172.100 174.055 -1.955 RESID 27 (S): CA 61.000 61.000 58.497 2.503 RESID 27 (S): CB 64.200 64.200 64.287 -0.087 RESID 27 (S): H 8.050 8.050 7.549 0.501 RESID 28 (H): N 128.100 128.100 126.495 1.605 RESID 28 (H): HA 4.740 4.740 4.727 0.013 RESID 28 (H): C 178.200 178.200 176.268 1.932 RESID 28 (H): CA 56.300 56.300 56.742 -0.442 RESID 28 (H): CB 32.600 32.600 31.415 1.185 RESID 28 (H): H 10.680 10.680 8.834 1.846 RESID 29 (A): N 130.100 130.100 131.483 -1.383 RESID 29 (A): HA 3.950 3.950 4.049 -0.099 RESID 29 (A): C 175.700 175.700 178.703 -3.003 RESID 29 (A): CA 55.900 55.900 55.766 0.134 RESID 29 (A): CB 18.800 18.800 18.818 -0.018 RESID 29 (A): H 9.290 9.290 8.687 0.603 RESID 30 (I): N 113.300 113.300 116.515 -3.215 RESID 30 (I): HA 4.210 4.210 4.467 -0.257 RESID 30 (I): CA 62.900 62.900 63.898 -0.998 RESID 30 (I): CB 39.100 39.100 38.777 0.323 RESID 30 (I): H 8.550 8.550 8.500 0.050 RESID 31 (D): N 120.600 120.600 119.636 0.964 RESID 31 (D): HA 4.180 4.180 4.343 -0.163 RESID 31 (D): C 177.200 177.200 177.685 -0.485 RESID 31 (D): CA 57.500 57.500 57.535 -0.035 RESID 31 (D): CB 40.000 40.000 40.642 -0.642 RESID 31 (D): H 8.480 8.480 7.880 0.600 RESID 32 (D): N 114.200 114.200 118.476 -4.276 RESID 32 (D): HA 5.060 5.060 4.701 0.359 RESID 32 (D): C 177.500 177.500 178.051 -0.551 RESID 32 (D): CA 56.000 56.000 55.978 0.022 RESID 32 (D): CB 42.200 42.200 41.983 0.217 RESID 32 (D): H 8.460 8.460 7.897 0.563 RESID 33 (L): N 113.800 113.800 117.997 -4.197 RESID 33 (L): HA 4.470 4.470 4.337 0.133 RESID 33 (L): C 177.400 177.400 177.500 -0.100 RESID 33 (L): CA 54.900 54.900 55.245 -0.345 RESID 33 (L): CB 41.200 41.200 42.471 -1.271 RESID 33 (L): H 7.220 7.220 8.097 -0.877 RESID 34 (G): N 107.000 107.000 106.860 0.140 RESID 34 (G): C 174.500 174.500 174.687 -0.187 RESID 34 (G): CA 46.900 46.900 45.727 1.173 RESID 34 (G): H 7.320 7.320 7.651 -0.331 RESID 35 (I): N 121.100 121.100 120.558 0.542 RESID 35 (I): HA 4.070 4.070 4.209 -0.139 RESID 35 (I): C 175.300 175.300 175.286 0.014 RESID 35 (I): CA 62.000 62.000 61.038 0.962 RESID 35 (I): CB 37.600 37.600 38.239 -0.639 RESID 35 (I): H 7.880 7.880 8.182 -0.302 RESID 36 (D): N 127.300 127.300 128.890 -1.590 RESID 36 (D): HA 4.810 4.810 4.643 0.167 RESID 36 (D): C 177.100 177.100 177.211 -0.111 RESID 36 (D): CA 52.600 52.600 54.566 -1.966 RESID 36 (D): CB 42.600 42.600 43.183 -0.583 RESID 36 (D): H 8.790 8.790 8.679 0.111 RESID 37 (S): N 114.200 114.200 117.884 -3.684 RESID 37 (S): HA 4.070 4.070 4.459 -0.389 RESID 37 (S): C 176.900 176.900 176.604 0.296 RESID 37 (S): CA 62.100 62.100 61.808 0.292 RESID 37 (S): CB 62.800 62.800 63.193 -0.393 RESID 37 (S): H 8.370 8.370 8.696 -0.326 RESID 38 (L): N 122.800 122.800 117.191 5.609 RESID 38 (L): HA 4.230 4.230 4.347 -0.117 RESID 38 (L): C 180.100 180.100 178.247 1.853 RESID 38 (L): CA 57.800 57.800 57.831 -0.031 RESID 38 (L): CB 41.000 41.000 41.305 -0.305 RESID 38 (L): H 7.970 7.970 7.923 0.047 RESID 39 (D): N 121.500 121.500 120.733 0.767 RESID 39 (D): HA 4.450 4.450 4.456 -0.006 RESID 39 (D): C 179.000 179.000 178.496 0.504 RESID 39 (D): CA 57.000 57.000 57.761 -0.761 RESID 39 (D): CB 41.200 41.200 40.828 0.372 RESID 39 (D): H 8.350 8.350 7.545 0.805 RESID 40 (F): N 118.800 118.800 121.651 -2.851 RESID 40 (F): HA 4.070 4.070 4.374 -0.304 RESID 40 (F): C 177.500 177.500 177.207 0.293 RESID 40 (F): CA 61.800 61.800 61.032 0.768 RESID 40 (F): CB 38.400 38.400 39.489 -1.089 RESID 40 (F): H 8.600 8.600 8.086 0.514 RESID 41 (L): N 118.900 118.900 119.295 -0.395 RESID 41 (L): HA 3.980 3.980 3.865 0.115 RESID 41 (L): C 179.300 179.300 178.640 0.660 RESID 41 (L): CA 58.400 58.400 58.253 0.147 RESID 41 (L): CB 41.000 41.000 41.380 -0.380 RESID 41 (L): H 7.610 7.610 8.237 -0.627 RESID 42 (D): N 119.600 119.600 119.376 0.224 RESID 42 (D): HA 4.590 4.590 4.504 0.086 RESID 42 (D): C 179.800 179.800 178.604 1.196 RESID 42 (D): CA 57.600 57.600 57.090 0.510 RESID 42 (D): CB 40.300 40.300 40.971 -0.671 RESID 42 (D): H 7.350 7.350 7.530 -0.180 RESID 43 (I): N 122.500 122.500 119.937 2.563 RESID 43 (I): HA 3.520 3.520 3.639 -0.119 RESID 43 (I): C 177.100 177.100 177.855 -0.755 RESID 43 (I): CA 65.200 65.200 65.025 0.175 RESID 43 (I): CB 37.900 37.900 37.793 0.107 RESID 43 (I): H 8.080 8.080 7.914 0.166 RESID 44 (A): N 122.500 122.500 121.926 0.574 RESID 44 (A): HA 3.860 3.860 3.927 -0.067 RESID 44 (A): C 178.500 178.500 179.226 -0.726 RESID 44 (A): CA 55.700 55.700 54.664 1.036 RESID 44 (A): CB 18.300 18.300 17.867 0.433 RESID 44 (A): H 8.840 8.840 7.840 1.000 RESID 45 (F): N 117.300 117.300 120.103 -2.803 RESID 45 (F): HA 4.500 4.500 4.034 0.466 RESID 45 (F): C 178.300 178.300 176.774 1.526 RESID 45 (F): CA 60.600 60.600 61.064 -0.464 RESID 45 (F): CB 38.700 38.700 39.111 -0.411 RESID 45 (F): H 8.100 8.100 7.935 0.165 RESID 46 (A): N 121.500 121.500 122.595 -1.095 RESID 46 (A): HA 4.170 4.170 3.972 0.198 RESID 46 (A): C 181.400 181.400 179.468 1.932 RESID 46 (A): CA 55.000 55.000 54.960 0.040 RESID 46 (A): CB 19.200 19.200 18.010 1.190 RESID 46 (A): H 7.770 7.770 7.794 -0.024 RESID 47 (I): N 122.800 122.800 119.335 3.465 RESID 47 (I): HA 3.780 3.780 3.684 0.096 RESID 47 (I): C 177.000 177.000 177.646 -0.646 RESID 47 (I): CA 66.000 66.000 65.497 0.503 RESID 47 (I): CB 38.000 38.000 37.589 0.411 RESID 47 (I): H 8.970 8.970 7.722 1.248 RESID 48 (D): N 123.700 123.700 120.574 3.126 RESID 48 (D): HA 4.370 4.370 4.295 0.075 RESID 48 (D): C 180.200 180.200 178.692 1.508 RESID 48 (D): CA 57.700 57.700 57.516 0.185 RESID 48 (D): CB 40.300 40.300 39.841 0.459 RESID 48 (D): H 8.960 8.960 8.239 0.721 RESID 49 (K): N 117.500 117.500 119.171 -1.671 RESID 49 (K): HA 4.020 4.020 3.836 0.184 RESID 49 (K): C 178.800 178.800 179.072 -0.272 RESID 49 (K): CA 58.600 58.600 59.103 -0.503 RESID 49 (K): CB 32.600 32.600 32.286 0.313 RESID 49 (K): H 7.600 7.600 7.371 0.229 RESID 50 (A): N 120.900 120.900 121.378 -0.478 RESID 50 (A): HA 4.030 4.030 4.084 -0.054 RESID 50 (A): C 179.400 179.400 179.402 -0.002 RESID 50 (A): CA 54.600 54.600 54.479 0.121 RESID 50 (A): CB 19.100 19.100 18.600 0.500 RESID 50 (A): H 8.150 8.150 7.609 0.541 RESID 51 (F): N 111.500 111.500 115.420 -3.920 RESID 51 (F): HA 4.540 4.540 4.469 0.071 RESID 51 (F): C 176.200 176.200 175.909 0.291 RESID 51 (F): CA 58.400 58.400 59.047 -0.647 RESID 51 (F): CB 40.500 40.500 39.499 1.001 RESID 51 (F): H 8.630 8.630 7.987 0.643 RESID 52 (G): N 111.900 111.900 107.983 3.917 RESID 52 (G): C 174.900 174.900 173.820 1.080 RESID 52 (G): CA 47.500 47.500 45.494 2.006 RESID 52 (G): H 8.160 8.160 7.760 0.400 RESID 53 (I): N 110.700 110.700 113.380 -2.680 RESID 53 (I): HA 4.670 4.670 4.529 0.141 RESID 53 (I): C 173.500 173.500 173.942 -0.442 RESID 53 (I): CA 58.600 58.600 58.811 -0.211 RESID 53 (I): CB 42.900 42.900 40.354 2.546 RESID 53 (I): H 7.460 7.460 7.704 -0.244 RESID 54 (K): N 119.700 119.700 120.972 -1.272 RESID 54 (K): HA 4.610 4.610 4.616 -0.006 RESID 54 (K): C 175.900 175.900 175.034 0.866 RESID 54 (K): CA 53.300 53.300 54.351 -1.051 RESID 54 (K): CB 33.000 33.000 33.029 -0.029 RESID 54 (K): H 7.970 7.970 8.315 -0.345 RESID 55 (L): N 130.500 130.500 126.534 3.966 RESID 55 (L): HA 3.850 3.850 4.317 -0.467 RESID 55 (L): C 177.200 177.200 175.901 1.299 RESID 55 (L): CA 53.300 53.300 53.136 0.164 RESID 55 (L): CB 42.000 42.000 41.467 0.533 RESID 55 (L): H 10.560 10.560 8.211 2.349 RESID 56 (P): HA 4.600 4.600 4.227 0.373 RESID 56 (P): C 174.600 174.600 175.791 -1.191 RESID 56 (P): CA 61.500 61.500 61.773 -0.273 RESID 56 (P): CB 27.400 27.400 30.026 -2.626 RESID 57 (L): N 121.500 121.500 122.525 -1.025 RESID 57 (L): HA 3.410 3.410 3.687 -0.277 RESID 57 (L): C 179.100 179.100 177.825 1.275 RESID 57 (L): CA 58.200 58.200 57.767 0.433 RESID 57 (L): CB 42.100 42.100 41.645 0.455 RESID 57 (L): H 7.470 7.470 7.687 -0.217 RESID 58 (E): N 119.100 119.100 118.524 0.576 RESID 58 (E): HA 3.980 3.980 3.853 0.127 RESID 58 (E): C 178.500 178.500 178.491 0.009 RESID 58 (E): CA 59.900 59.900 59.329 0.571 RESID 58 (E): CB 28.700 28.700 28.516 0.184 RESID 58 (E): H 8.840 8.840 8.669 0.171 RESID 59 (K): N 121.900 121.900 120.375 1.525 RESID 59 (K): HA 4.100 4.100 4.151 -0.051 RESID 59 (K): C 178.700 178.700 178.472 0.228 RESID 59 (K): CA 58.900 58.900 58.782 0.117 RESID 59 (K): CB 32.200 32.200 31.592 0.608 RESID 59 (K): H 7.420 7.420 7.941 -0.521 RESID 60 (W): N 119.900 119.900 118.906 0.994 RESID 60 (W): HA 4.200 4.200 4.701 -0.501 RESID 60 (W): C 178.300 178.300 179.442 -1.142 RESID 60 (W): CA 57.700 57.700 57.585 0.115 RESID 60 (W): CB 28.600 28.600 28.095 0.505 RESID 60 (W): H 8.120 8.120 8.052 0.068 RESID 61 (T): N 113.100 113.100 116.597 -3.497 RESID 61 (T): HA 3.870 3.870 4.039 -0.169 RESID 61 (T): C 176.300 176.300 176.844 -0.544 RESID 61 (T): CA 67.100 67.100 66.965 0.135 RESID 61 (T): CB 68.900 68.900 68.644 0.256 RESID 61 (T): H 8.430 8.430 8.398 0.032 RESID 62 (Q): N 122.300 122.300 121.088 1.212 RESID 62 (Q): HA 4.040 4.040 4.144 -0.104 RESID 62 (Q): C 177.900 177.900 178.242 -0.342 RESID 62 (Q): CA 59.000 59.000 58.660 0.340 RESID 62 (Q): CB 28.100 28.100 28.168 -0.067 RESID 62 (Q): H 7.820 7.820 7.721 0.099 RESID 63 (E): N 119.000 119.000 120.553 -1.553 RESID 63 (E): HA 4.070 4.070 4.085 -0.015 RESID 63 (E): C 180.000 180.000 179.223 0.777 RESID 63 (E): CA 60.200 60.200 59.596 0.604 RESID 63 (E): CB 30.400 30.400 29.838 0.562 RESID 63 (E): H 8.420 8.420 8.354 0.066 RESID 64 (V): N 119.600 119.600 119.141 0.459 RESID 64 (V): HA 4.120 4.120 4.178 -0.058 RESID 64 (V): C 180.600 180.600 178.908 1.692 RESID 64 (V): CA 65.400 65.400 66.304 -0.904 RESID 64 (V): CB 31.900 31.900 31.673 0.227 RESID 64 (V): H 8.160 8.160 8.124 0.036 RESID 65 (N): N 121.600 121.600 119.018 2.582 RESID 65 (N): HA 4.510 4.510 4.550 -0.040 RESID 65 (N): C 177.300 177.300 176.653 0.647 RESID 65 (N): CA 56.300 56.300 55.680 0.620 RESID 65 (N): CB 38.100 38.100 38.134 -0.034 RESID 65 (N): H 8.510 8.510 8.054 0.456 RESID 66 (D): N 117.800 117.800 117.453 0.347 RESID 66 (D): HA 4.740 4.740 4.719 0.021 RESID 66 (D): C 177.000 177.000 177.142 -0.142 RESID 66 (D): CA 54.800 54.800 54.428 0.372 RESID 66 (D): CB 41.300 41.300 40.736 0.564 RESID 66 (D): H 8.460 8.460 7.957 0.503 RESID 67 (G): N 108.600 108.600 107.805 0.795 RESID 67 (G): C 174.800 174.800 175.509 -0.709 RESID 67 (G): CA 46.000 46.000 45.917 0.083 RESID 67 (G): H 8.100 8.100 7.587 0.513 RESID 68 (K): N 118.800 118.800 119.295 -0.495 RESID 68 (K): HA 4.310 4.310 4.213 0.097 RESID 68 (K): C 175.100 175.100 176.345 -1.245 RESID 68 (K): CA 56.400 56.400 57.461 -1.060 RESID 68 (K): CB 33.500 33.500 33.372 0.128 RESID 68 (K): H 8.410 8.410 8.442 -0.032 RESID 69 (A): N 120.400 120.400 120.566 -0.166 RESID 69 (A): HA 4.610 4.610 4.691 -0.080 RESID 69 (A): C 175.900 175.900 175.487 0.413 RESID 69 (A): CA 50.500 50.500 51.312 -0.812 RESID 69 (A): CB 24.000 24.000 21.453 2.547 RESID 69 (A): H 7.510 7.510 7.446 0.064 RESID 70 (T): N 109.800 109.800 114.717 -4.917 RESID 70 (T): HA 4.750 4.750 4.618 0.132 RESID 70 (T): C 175.600 175.600 176.031 -0.431 RESID 70 (T): CA 59.600 59.600 60.349 -0.749 RESID 70 (T): CB 70.700 70.700 70.868 -0.168 RESID 70 (T): H 7.960 7.960 8.219 -0.259 RESID 71 (T): N 111.400 111.400 117.057 -5.657 RESID 71 (T): HA 4.110 4.110 3.883 0.227 RESID 71 (T): C 177.500 177.500 176.455 1.045 RESID 71 (T): CA 65.100 65.100 66.086 -0.986 RESID 71 (T): CB 68.900 68.900 68.432 0.468 RESID 71 (T): H 9.000 9.000 8.654 0.346 RESID 72 (E): N 122.100 122.100 120.959 1.141 RESID 72 (E): HA 3.860 3.860 3.985 -0.125 RESID 72 (E): C 177.500 177.500 179.202 -1.702 RESID 72 (E): CA 59.900 59.900 59.663 0.237 RESID 72 (E): CB 29.000 29.000 29.150 -0.150 RESID 72 (E): H 8.820 8.820 8.762 0.058 RESID 73 (Q): N 116.800 116.800 116.671 0.129 RESID 73 (Q): HA 3.630 3.630 3.818 -0.188 RESID 73 (Q): C 174.000 174.000 177.633 -3.633 RESID 73 (Q): CA 58.000 58.000 58.334 -0.334 RESID 73 (Q): CB 28.600 28.600 28.522 0.078 RESID 73 (Q): H 7.300 7.300 7.671 -0.371 RESID 74 (Y): N 112.700 112.700 114.034 -1.334 RESID 74 (Y): HA 4.080 4.080 4.265 -0.185 RESID 74 (Y): C 173.900 173.900 176.252 -2.352 RESID 74 (Y): CA 56.800 56.800 57.741 -0.941 RESID 74 (Y): CB 40.300 40.300 39.741 0.559 RESID 74 (Y): H 6.310 6.310 7.825 -1.515 RESID 75 (F): N 107.900 107.900 116.679 -8.779 RESID 75 (F): HA 4.660 4.660 4.384 0.276 RESID 75 (F): C 177.900 177.900 173.715 4.185 RESID 75 (F): CA 57.400 57.400 57.989 -0.589 RESID 75 (F): CB 39.700 39.700 39.953 -0.253 RESID 75 (F): H 7.760 7.760 8.160 -0.400 RESID 76 (V): N 120.700 120.700 120.107 0.593 RESID 76 (V): HA 4.770 4.770 4.480 0.290 RESID 76 (V): C 180.000 180.000 176.444 3.556 RESID 76 (V): CA 62.900 62.900 60.736 2.164 RESID 76 (V): CB 31.200 31.200 33.467 -2.267 RESID 76 (V): H 7.010 7.010 7.656 -0.646 RESID 77 (L): N 131.600 131.600 128.409 3.191 RESID 77 (L): HA 4.030 4.030 4.104 -0.074 RESID 77 (L): C 179.000 179.000 179.145 -0.145 RESID 77 (L): CA 59.100 59.100 58.688 0.411 RESID 77 (L): CB 41.000 41.000 40.810 0.190 RESID 77 (L): H 8.880 8.880 8.665 0.215 RESID 78 (K): N 116.600 116.600 118.876 -2.276 RESID 78 (K): HA 4.210 4.210 3.931 0.279 RESID 78 (K): C 178.000 178.000 178.761 -0.761 RESID 78 (K): CA 59.100 59.100 59.216 -0.116 RESID 78 (K): CB 31.100 31.100 31.610 -0.510 RESID 78 (K): H 9.540 9.540 8.508 1.032 RESID 79 (N): N 121.400 121.400 119.426 1.974 RESID 79 (N): HA 4.650 4.650 4.474 0.176 RESID 79 (N): C 176.200 176.200 177.655 -1.455 RESID 79 (N): CA 54.600 54.600 55.770 -1.170 RESID 79 (N): CB 37.200 37.200 38.479 -1.279 RESID 79 (N): H 7.350 7.350 7.679 -0.329 RESID 80 (L): N 124.300 124.300 122.559 1.741 RESID 80 (L): HA 4.030 4.030 4.094 -0.064 RESID 80 (L): C 178.700 178.700 177.772 0.928 RESID 80 (L): CA 58.800 58.800 58.085 0.715 RESID 80 (L): CB 40.800 40.800 41.687 -0.887 RESID 80 (L): H 8.260 8.260 8.644 -0.384 RESID 81 (A): N 118.100 118.100 120.674 -2.574 RESID 81 (A): HA 3.870 3.870 3.943 -0.073 RESID 81 (A): C 177.600 177.600 179.467 -1.867 RESID 81 (A): CA 55.200 55.200 55.144 0.056 RESID 81 (A): CB 17.300 17.300 17.895 -0.596 RESID 81 (A): H 8.580 8.580 8.005 0.575 RESID 82 (A): N 119.700 119.700 120.931 -1.231 RESID 82 (A): HA 4.210 4.210 4.078 0.132 RESID 82 (A): C 180.700 180.700 179.831 0.869 RESID 82 (A): CA 55.400 55.400 54.850 0.550 RESID 82 (A): CB 17.900 17.900 18.269 -0.369 RESID 82 (A): H 7.230 7.230 7.647 -0.417 RESID 83 (R): N 118.300 118.300 119.039 -0.739 RESID 83 (R): HA 4.340 4.340 4.301 0.039 RESID 83 (R): C 180.500 180.500 179.210 1.290 RESID 83 (R): CA 58.500 58.500 58.032 0.468 RESID 83 (R): CB 31.900 31.900 29.568 2.332 RESID 83 (R): H 8.520 8.520 7.900 0.620 RESID 84 (I): N 121.300 121.300 120.169 1.131 RESID 84 (I): HA 3.380 3.380 3.576 -0.196 RESID 84 (I): C 177.300 177.300 177.718 -0.418 RESID 84 (I): CA 66.200 66.200 65.455 0.745 RESID 84 (I): CB 37.700 37.700 37.369 0.331 RESID 84 (I): H 8.350 8.350 8.282 0.068 RESID 85 (D): N 120.200 120.200 119.503 0.697 RESID 85 (D): HA 4.410 4.410 4.294 0.116 RESID 85 (D): C 180.200 180.200 178.312 1.888 RESID 85 (D): CA 58.000 58.000 57.762 0.238 RESID 85 (D): CB 39.500 39.500 41.126 -1.626 RESID 85 (D): H 8.330 8.330 8.013 0.317 RESID 86 (E): N 121.100 121.100 119.719 1.381 RESID 86 (E): HA 4.120 4.120 4.136 -0.016 RESID 86 (E): C 179.800 179.800 179.146 0.654 RESID 86 (E): CA 59.300 59.300 59.094 0.206 RESID 86 (E): CB 29.500 29.500 29.423 0.077 RESID 86 (E): H 8.060 8.060 8.057 0.003 RESID 87 (L): N 122.700 122.700 120.349 2.351 RESID 87 (L): HA 4.200 4.200 4.137 0.063 RESID 87 (L): C 180.500 180.500 179.300 1.200 RESID 87 (L): CA 58.200 58.200 57.330 0.870 RESID 87 (L): CB 42.100 42.100 41.856 0.244 RESID 87 (L): H 8.090 8.090 7.590 0.500 RESID 88 (V): N 122.800 122.800 119.916 2.884 RESID 88 (V): HA 3.540 3.540 3.668 -0.128 RESID 88 (V): C 179.200 179.200 177.900 1.300 RESID 88 (V): CA 66.800 66.800 66.681 0.119 RESID 88 (V): CB 32.300 32.300 31.240 1.060 RESID 88 (V): H 9.030 9.030 8.046 0.984 RESID 89 (A): N 123.000 123.000 121.601 1.399 RESID 89 (A): HA 4.220 4.220 4.059 0.161 RESID 89 (A): C 180.000 180.000 179.470 0.530 RESID 89 (A): CA 54.700 54.700 55.181 -0.481 RESID 89 (A): CB 18.000 18.000 18.179 -0.179 RESID 89 (A): H 8.180 8.180 8.148 0.032 RESID 90 (A): N 120.100 120.100 120.726 -0.626 RESID 90 (A): HA 4.270 4.270 4.282 -0.012 RESID 90 (A): C 179.200 179.200 179.620 -0.420 RESID 90 (A): CA 53.900 53.900 54.661 -0.761 RESID 90 (A): CB 18.500 18.500 19.056 -0.556 RESID 90 (A): H 7.850 7.850 8.095 -0.245 RESID 91 (K): N 119.000 119.000 118.271 0.729 RESID 91 (K): HA 4.190 4.190 4.214 -0.024 RESID 91 (K): C 178.400 178.400 178.818 -0.418 RESID 91 (K): CA 58.500 58.500 57.961 0.539 RESID 91 (K): CB 32.400 32.400 32.386 0.014 RESID 91 (K): H 7.680 7.680 7.922 -0.242 RESID 92 (G): N 107.100 107.100 106.406 0.694 RESID 92 (G): C 174.700 174.700 174.923 -0.223 RESID 92 (G): CA 46.000 46.000 45.530 0.470 RESID 92 (G): H 8.100 8.100 7.797 0.303 RESID 93 (A): N 123.200 123.200 123.263 -0.063 RESID 93 (A): HA 4.300 4.300 4.592 -0.292 RESID 93 (A): C 178.300 178.300 177.615 0.685 RESID 93 (A): CA 53.100 53.100 52.090 1.010 RESID 93 (A): CB 19.000 19.000 19.429 -0.429 RESID 93 (A): H 7.900 7.900 7.564 0.336 RESID 94 (L): N 119.800 119.800 119.167 0.633 RESID 94 (L): HA 4.270 4.270 3.966 0.304 RESID 94 (L): C 177.900 177.900 177.561 0.339 RESID 94 (L): CA 55.900 55.900 55.359 0.541 RESID 94 (L): CB 42.300 42.300 42.079 0.221 RESID 94 (L): H 7.940 7.940 7.462 0.478 RESID 95 (E): N 119.900 119.900 117.371 2.529 RESID 95 (E): HA 4.190 4.190 3.877 0.313 RESID 95 (E): C 176.500 176.500 175.573 0.927 RESID 95 (E): CA 56.900 56.900 57.295 -0.395 RESID 95 (E): CB 30.200 30.200 29.006 1.194 RESID 95 (E): H 8.100 8.100 8.952 -0.852 RESID 96 (H): N 118.900 118.900 116.464 2.436 RESID 96 (H): CA 56.300 56.300 57.046 -0.746 RESID 96 (H): CB 30.300 30.300 30.838 -0.538 RESID 96 (H): H 8.190 8.190 8.026 0.164 N HA C CA CB H RESID 3 (S): 1.550 0.146 -0.746 1.321 0.831 0.788 RESID 4 (T): 2.377 -0.098 -0.177 0.865 -1.271 -0.040 RESID 5 (F): -0.069 -0.390 ----- 1.226 -0.033 0.480 RESID 6 (D): 0.754 -0.147 0.745 -0.720 0.587 0.233 RESID 7 (R): -0.240 0.032 0.644 0.715 1.457 0.282 RESID 8 (V): 0.766 -0.253 -0.950 0.587 0.113 0.751 RESID 9 (A): 0.371 -0.172 -0.322 0.360 -0.603 0.558 RESID 10 (T): -1.890 -0.091 -1.003 -0.034 0.161 0.401 RESID 11 (I): -0.461 0.260 1.293 -0.074 0.837 0.074 RESID 12 (I): 3.345 -0.135 -1.019 1.768 0.362 0.631 RESID 13 (A): 0.679 0.314 0.610 0.536 0.544 0.424 RESID 14 (E): -2.107 0.071 0.421 -0.021 0.260 0.272 RESID 15 (T): 1.366 -0.202 1.033 0.741 -0.003 0.662 RESID 16 (C): -3.672 -0.087 0.035 0.377 0.820 0.306 RESID 17 (D): -0.779 0.108 -0.109 -0.218 0.290 -0.348 RESID 18 (I): 6.758 -0.098 0.928 -0.028 1.372 -0.301 RESID 19 (P): ----- -0.305 2.035 0.364 -0.309 ----- RESID 20 (R): 3.281 -0.147 0.832 0.392 -0.028 0.371 RESID 21 (E): -1.281 0.040 -0.143 0.386 -0.663 1.124 RESID 22 (T): -1.365 -0.068 -1.238 0.396 0.631 0.127 RESID 23 (I): -2.292 -0.334 -0.387 2.261 -0.374 0.188 RESID 24 (T): 0.077 0.255 0.074 0.508 0.011 0.609 RESID 25 (P): ----- 0.135 -1.353 -0.310 0.387 ----- RESID 26 (E): -2.238 -0.071 0.803 0.325 0.489 -1.106 RESID 27 (S): 1.173 -0.089 -1.955 2.503 -0.087 0.501 RESID 28 (H): 1.605 0.013 1.932 -0.442 1.185 1.846 RESID 29 (A): -1.383 -0.099 -3.003 0.134 -0.018 0.603 RESID 30 (I): -3.215 -0.257 ----- -0.998 0.323 0.050 RESID 31 (D): 0.964 -0.163 -0.485 -0.035 -0.642 0.600 RESID 32 (D): -4.276 0.359 -0.551 0.022 0.217 0.563 RESID 33 (L): -4.197 0.133 -0.100 -0.345 -1.271 -0.877 RESID 34 (G): 0.140 ----- -0.187 1.173 ----- -0.331 RESID 35 (I): 0.542 -0.139 0.014 0.962 -0.639 -0.302 RESID 36 (D): -1.590 0.167 -0.111 -1.966 -0.583 0.111 RESID 37 (S): -3.684 -0.389 0.296 0.292 -0.393 -0.326 RESID 38 (L): 5.609 -0.117 1.853 -0.031 -0.305 0.047 RESID 39 (D): 0.767 -0.006 0.504 -0.761 0.372 0.805 RESID 40 (F): -2.851 -0.304 0.293 0.768 -1.089 0.514 RESID 41 (L): -0.395 0.115 0.660 0.147 -0.380 -0.627 RESID 42 (D): 0.224 0.086 1.196 0.510 -0.671 -0.180 RESID 43 (I): 2.563 -0.119 -0.755 0.175 0.107 0.166 RESID 44 (A): 0.574 -0.067 -0.726 1.036 0.433 1.000 RESID 45 (F): -2.803 0.466 1.526 -0.464 -0.411 0.165 RESID 46 (A): -1.095 0.198 1.932 0.040 1.190 -0.024 RESID 47 (I): 3.465 0.096 -0.646 0.503 0.411 1.248 RESID 48 (D): 3.126 0.075 1.508 0.185 0.459 0.721 RESID 49 (K): -1.671 0.184 -0.272 -0.503 0.313 0.229 RESID 50 (A): -0.478 -0.054 -0.002 0.121 0.500 0.541 RESID 51 (F): -3.920 0.071 0.291 -0.647 1.001 0.643 RESID 52 (G): 3.917 ----- 1.080 2.006 ----- 0.400 RESID 53 (I): -2.680 0.141 -0.442 -0.211 2.546 -0.244 RESID 54 (K): -1.272 -0.006 0.866 -1.051 -0.029 -0.345 RESID 55 (L): 3.966 -0.467 1.299 0.164 0.533 2.349 RESID 56 (P): ----- 0.373 -1.191 -0.273 -2.626 ----- RESID 57 (L): -1.025 -0.277 1.275 0.433 0.455 -0.217 RESID 58 (E): 0.576 0.127 0.009 0.571 0.184 0.171 RESID 59 (K): 1.525 -0.051 0.228 0.117 0.608 -0.521 RESID 60 (W): 0.994 -0.501 -1.142 0.115 0.505 0.068 RESID 61 (T): -3.497 -0.169 -0.544 0.135 0.256 0.032 RESID 62 (Q): 1.212 -0.104 -0.342 0.340 -0.067 0.099 RESID 63 (E): -1.553 -0.015 0.777 0.604 0.562 0.066 RESID 64 (V): 0.459 -0.058 1.692 -0.904 0.227 0.036 RESID 65 (N): 2.582 -0.040 0.647 0.620 -0.034 0.456 RESID 66 (D): 0.347 0.021 -0.142 0.372 0.564 0.503 RESID 67 (G): 0.795 ----- -0.709 0.083 ----- 0.513 RESID 68 (K): -0.495 0.097 -1.245 -1.060 0.128 -0.032 RESID 69 (A): -0.166 -0.080 0.413 -0.812 2.547 0.064 RESID 70 (T): -4.917 0.132 -0.431 -0.749 -0.168 -0.259 RESID 71 (T): -5.657 0.227 1.045 -0.986 0.468 0.346 RESID 72 (E): 1.141 -0.125 -1.702 0.237 -0.150 0.058 RESID 73 (Q): 0.129 -0.188 -3.633 -0.334 0.078 -0.371 RESID 74 (Y): -1.334 -0.185 -2.352 -0.941 0.559 -1.515 RESID 75 (F): -8.779 0.276 4.185 -0.589 -0.253 -0.400 RESID 76 (V): 0.593 0.290 3.556 2.164 -2.267 -0.646 RESID 77 (L): 3.191 -0.074 -0.145 0.411 0.190 0.215 RESID 78 (K): -2.276 0.279 -0.761 -0.116 -0.510 1.032 RESID 79 (N): 1.974 0.176 -1.455 -1.170 -1.279 -0.329 RESID 80 (L): 1.741 -0.064 0.928 0.715 -0.887 -0.384 RESID 81 (A): -2.574 -0.073 -1.867 0.056 -0.596 0.575 RESID 82 (A): -1.231 0.132 0.869 0.550 -0.369 -0.417 RESID 83 (R): -0.739 0.039 1.290 0.468 2.332 0.620 RESID 84 (I): 1.131 -0.196 -0.418 0.745 0.331 0.068 RESID 85 (D): 0.697 0.116 1.888 0.238 -1.626 0.317 RESID 86 (E): 1.381 -0.016 0.654 0.206 0.077 0.003 RESID 87 (L): 2.351 0.063 1.200 0.870 0.244 0.500 RESID 88 (V): 2.884 -0.128 1.300 0.119 1.060 0.984 RESID 89 (A): 1.399 0.161 0.530 -0.481 -0.179 0.032 RESID 90 (A): -0.626 -0.012 -0.420 -0.761 -0.556 -0.245 RESID 91 (K): 0.729 -0.024 -0.418 0.539 0.014 -0.242 RESID 92 (G): 0.694 ----- -0.223 0.470 ----- 0.303 RESID 93 (A): -0.063 -0.292 0.685 1.010 -0.429 0.336 RESID 94 (L): 0.633 0.304 0.339 0.541 0.221 0.478 RESID 95 (E): 2.529 0.313 0.927 -0.395 1.194 -0.852 RESID 96 (H): 2.436 ----- ----- -0.746 -0.538 0.164 DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 91 Average Difference: 0.030 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 98 Average Difference: -0.014 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 92 Average Difference: -0.159 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 0.781 ppm Count: 95 Average Difference: -0.181 +/- 0.764 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 91 Average Difference: -0.110 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 91 Average Difference: -0.197 +/- 0.568 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.389 0.191 RESID 2 (T): C 174.500 174.500 173.742 0.758 RESID 2 (T): CA 61.700 61.700 63.228 -1.528 RESID 2 (T): CB 70.400 70.400 67.034 3.365 RESID 3 (S): N 120.600 120.600 119.834 0.766 RESID 3 (S): HA 4.770 4.770 4.854 -0.084 RESID 3 (S): C 175.100 175.100 175.023 0.077 RESID 3 (S): CA 58.300 58.300 57.368 0.932 RESID 3 (S): CB 65.000 65.000 65.760 -0.760 RESID 3 (S): H 9.110 9.110 7.843 1.267 RESID 4 (T): N 120.500 120.500 120.154 0.346 RESID 4 (T): HA 4.230 4.230 4.278 -0.048 RESID 4 (T): C 176.200 176.200 176.614 -0.414 RESID 4 (T): CA 67.700 67.700 67.528 0.172 RESID 4 (T): CB 67.500 67.500 69.020 -1.520 RESID 4 (T): H 8.900 8.900 8.990 -0.090 RESID 5 (F): N 121.100 121.100 120.858 0.242 RESID 5 (F): HA 3.800 3.800 4.193 -0.393 RESID 5 (F): CA 62.700 62.700 61.608 1.092 RESID 5 (F): CB 38.700 38.700 38.800 -0.100 RESID 5 (F): H 9.110 9.110 8.277 0.833 RESID 6 (D): N 119.800 119.800 119.130 0.670 RESID 6 (D): HA 3.840 3.840 4.002 -0.162 RESID 6 (D): C 179.200 179.200 178.553 0.647 RESID 6 (D): CA 57.900 57.900 58.337 -0.437 RESID 6 (D): CB 40.900 40.900 40.346 0.554 RESID 6 (D): H 8.110 8.110 8.449 -0.339 RESID 7 (R): N 119.100 119.100 119.473 -0.373 RESID 7 (R): HA 4.070 4.070 4.110 -0.040 RESID 7 (R): C 179.400 179.400 178.740 0.660 RESID 7 (R): CA 59.300 59.300 58.469 0.831 RESID 7 (R): CB 31.100 31.100 29.723 1.377 RESID 7 (R): H 8.020 8.020 8.122 -0.102 RESID 8 (V): N 120.600 120.600 119.997 0.603 RESID 8 (V): HA 3.510 3.510 3.823 -0.313 RESID 8 (V): C 176.800 176.800 177.915 -1.115 RESID 8 (V): CA 67.000 67.000 65.742 1.258 RESID 8 (V): CB 31.600 31.600 30.845 0.755 RESID 8 (V): H 8.540 8.540 7.893 0.647 RESID 9 (A): N 122.800 122.800 122.484 0.316 RESID 9 (A): HA 3.670 3.670 3.842 -0.172 RESID 9 (A): C 179.000 179.000 179.497 -0.497 RESID 9 (A): CA 55.800 55.800 55.397 0.404 RESID 9 (A): CB 17.200 17.200 17.900 -0.700 RESID 9 (A): H 8.930 8.930 8.413 0.517 RESID 10 (T): N 114.200 114.200 115.669 -1.469 RESID 10 (T): HA 3.800 3.800 4.038 -0.238 RESID 10 (T): C 175.500 175.500 176.540 -1.040 RESID 10 (T): CA 67.400 67.400 66.931 0.468 RESID 10 (T): CB 68.900 68.900 68.524 0.376 RESID 10 (T): H 7.790 7.790 7.545 0.245 RESID 11 (I): N 122.000 122.000 122.467 -0.467 RESID 11 (I): HA 3.880 3.880 3.615 0.265 RESID 11 (I): C 179.700 179.700 177.947 1.753 RESID 11 (I): CA 65.500 65.500 65.780 -0.280 RESID 11 (I): CB 38.600 38.600 37.667 0.933 RESID 11 (I): H 7.760 7.760 8.000 -0.240 RESID 12 (I): N 123.000 123.000 119.732 3.268 RESID 12 (I): HA 3.410 3.410 3.646 -0.236 RESID 12 (I): C 176.800 176.800 177.860 -1.060 RESID 12 (I): CA 67.000 67.000 65.436 1.564 RESID 12 (I): CB 37.900 37.900 37.532 0.368 RESID 12 (I): H 8.760 8.760 8.242 0.518 RESID 13 (A): N 122.500 122.500 122.696 -0.196 RESID 13 (A): HA 4.270 4.270 4.128 0.142 RESID 13 (A): C 180.700 180.700 180.252 0.448 RESID 13 (A): CA 55.900 55.900 55.196 0.704 RESID 13 (A): CB 18.600 18.600 18.238 0.362 RESID 13 (A): H 8.430 8.430 7.916 0.514 RESID 14 (E): N 114.400 114.400 117.185 -2.785 RESID 14 (E): HA 4.190 4.190 4.160 0.030 RESID 14 (E): C 179.100 179.100 178.970 0.130 RESID 14 (E): CA 58.400 58.400 58.348 0.052 RESID 14 (E): CB 30.000 30.000 29.436 0.564 RESID 14 (E): H 8.290 8.290 8.196 0.094 RESID 15 (T): N 115.300 115.300 115.229 0.071 RESID 15 (T): HA 4.080 4.080 4.141 -0.061 RESID 15 (T): C 176.200 176.200 176.311 -0.111 RESID 15 (T): CA 66.500 66.500 65.702 0.798 RESID 15 (T): CB 69.400 69.400 69.326 0.074 RESID 15 (T): H 8.400 8.400 8.248 0.152 RESID 16 (C): N 116.000 116.000 118.718 -2.718 RESID 16 (C): HA 4.570 4.570 4.449 0.121 RESID 16 (C): C 173.700 173.700 174.502 -0.802 RESID 16 (C): CA 59.200 59.200 60.184 -0.984 RESID 16 (C): CB 29.600 29.600 28.360 1.240 RESID 16 (C): H 8.150 8.150 7.977 0.173 RESID 17 (D): N 119.800 119.800 120.031 -0.231 RESID 17 (D): HA 4.410 4.410 4.364 0.046 RESID 17 (D): C 174.700 174.700 174.790 -0.090 RESID 17 (D): CA 55.200 55.200 55.171 0.029 RESID 17 (D): CB 38.900 38.900 39.487 -0.587 RESID 17 (D): H 7.730 7.730 7.958 -0.228 RESID 18 (I): N 119.100 119.100 115.258 3.842 RESID 18 (I): HA 4.590 4.590 4.808 -0.218 RESID 18 (I): C 174.200 174.200 173.541 0.659 RESID 18 (I): CA 57.800 57.800 57.883 -0.083 RESID 18 (I): CB 42.000 42.000 41.292 0.708 RESID 18 (I): H 7.420 7.420 7.881 -0.461 RESID 19 (P): HA 4.370 4.370 4.696 -0.326 RESID 19 (P): C 179.400 179.400 177.904 1.496 RESID 19 (P): CA 63.100 63.100 62.840 0.260 RESID 19 (P): CB 32.100 32.100 32.850 -0.750 RESID 20 (R): N 129.000 129.000 127.136 1.864 RESID 20 (R): HA 3.860 3.860 3.854 0.006 RESID 20 (R): C 178.500 178.500 178.113 0.387 RESID 20 (R): CA 58.800 58.800 59.432 -0.632 RESID 20 (R): CB 29.500 29.500 30.200 -0.700 RESID 20 (R): H 9.150 9.150 8.888 0.262 RESID 21 (E): N 117.300 117.300 116.877 0.423 RESID 21 (E): HA 4.300 4.300 4.201 0.099 RESID 21 (E): C 177.200 177.200 177.819 -0.619 RESID 21 (E): CA 58.600 58.600 58.444 0.156 RESID 21 (E): CB 28.500 28.500 28.809 -0.309 RESID 21 (E): H 9.830 9.830 8.484 1.346 RESID 22 (T): N 110.100 110.100 113.832 -3.732 RESID 22 (T): HA 4.340 4.340 4.374 -0.034 RESID 22 (T): C 173.000 173.000 174.149 -1.149 RESID 22 (T): CA 62.300 62.300 62.565 -0.265 RESID 22 (T): CB 70.000 70.000 69.459 0.541 RESID 22 (T): H 7.780 7.780 7.618 0.162 RESID 23 (I): N 122.500 122.500 124.571 -2.071 RESID 23 (I): HA 4.000 4.000 4.320 -0.320 RESID 23 (I): C 174.700 174.700 175.573 -0.873 RESID 23 (I): CA 62.600 62.600 60.308 2.292 RESID 23 (I): CB 38.500 38.500 36.951 1.549 RESID 23 (I): H 7.590 7.590 7.691 -0.101 RESID 24 (T): N 118.700 118.700 119.319 -0.619 RESID 24 (T): HA 5.290 5.290 4.980 0.310 RESID 24 (T): C 174.300 174.300 174.733 -0.433 RESID 24 (T): CA 59.000 59.000 59.102 -0.102 RESID 24 (T): CB 69.800 69.800 69.322 0.478 RESID 24 (T): H 8.620 8.620 8.357 0.263 RESID 25 (P): HA 3.770 3.770 3.983 -0.213 RESID 25 (P): C 176.200 176.200 176.894 -0.694 RESID 25 (P): CA 64.900 64.900 64.635 0.265 RESID 25 (P): CB 31.800 31.800 31.099 0.701 RESID 26 (E): N 110.800 110.800 112.899 -2.099 RESID 26 (E): HA 4.170 4.170 4.260 -0.090 RESID 26 (E): C 176.900 176.900 175.776 1.124 RESID 26 (E): CA 56.300 56.300 55.469 0.831 RESID 26 (E): CB 29.500 29.500 28.993 0.507 RESID 26 (E): H 7.380 7.380 8.170 -0.790 RESID 27 (S): N 118.100 118.100 117.450 0.650 RESID 27 (S): HA 4.300 4.300 4.455 -0.155 RESID 27 (S): C 172.100 172.100 173.461 -1.361 RESID 27 (S): CA 61.000 61.000 58.757 2.243 RESID 27 (S): CB 64.200 64.200 63.733 0.467 RESID 27 (S): H 8.050 8.050 7.621 0.429 RESID 28 (H): N 128.100 128.100 126.977 1.123 RESID 28 (H): HA 4.740 4.740 4.814 -0.074 RESID 28 (H): C 178.200 178.200 176.156 2.044 RESID 28 (H): CA 56.300 56.300 55.951 0.349 RESID 28 (H): CB 32.600 32.600 31.418 1.183 RESID 28 (H): H 10.680 10.680 8.672 2.008 RESID 29 (A): N 130.100 130.100 131.109 -1.009 RESID 29 (A): HA 3.950 3.950 4.094 -0.144 RESID 29 (A): C 175.700 175.700 178.900 -3.200 RESID 29 (A): CA 55.900 55.900 55.859 0.041 RESID 29 (A): CB 18.800 18.800 19.087 -0.287 RESID 29 (A): H 9.290 9.290 8.875 0.415 RESID 30 (I): N 113.300 113.300 116.397 -3.097 RESID 30 (I): HA 4.210 4.210 4.429 -0.219 RESID 30 (I): CA 62.900 62.900 64.095 -1.195 RESID 30 (I): CB 39.100 39.100 38.790 0.310 RESID 30 (I): H 8.550 8.550 8.318 0.232 RESID 31 (D): N 120.600 120.600 119.456 1.144 RESID 31 (D): HA 4.180 4.180 4.288 -0.108 RESID 31 (D): C 177.200 177.200 177.567 -0.367 RESID 31 (D): CA 57.500 57.500 57.305 0.195 RESID 31 (D): CB 40.000 40.000 40.885 -0.885 RESID 31 (D): H 8.480 8.480 8.083 0.397 RESID 32 (D): N 114.200 114.200 119.286 -5.086 RESID 32 (D): HA 5.060 5.060 4.638 0.422 RESID 32 (D): C 177.500 177.500 178.486 -0.986 RESID 32 (D): CA 56.000 56.000 55.976 0.024 RESID 32 (D): CB 42.200 42.200 42.191 0.010 RESID 32 (D): H 8.460 8.460 8.003 0.457 RESID 33 (L): N 113.800 113.800 117.951 -4.151 RESID 33 (L): HA 4.470 4.470 4.290 0.180 RESID 33 (L): C 177.400 177.400 177.524 -0.124 RESID 33 (L): CA 54.900 54.900 55.437 -0.537 RESID 33 (L): CB 41.200 41.200 42.533 -1.333 RESID 33 (L): H 7.220 7.220 8.057 -0.837 RESID 34 (G): N 107.000 107.000 107.143 -0.143 RESID 34 (G): C 174.500 174.500 174.689 -0.189 RESID 34 (G): CA 46.900 46.900 45.636 1.264 RESID 34 (G): H 7.320 7.320 7.641 -0.321 RESID 35 (I): N 121.100 121.100 120.514 0.586 RESID 35 (I): HA 4.070 4.070 4.213 -0.143 RESID 35 (I): C 175.300 175.300 175.305 -0.005 RESID 35 (I): CA 62.000 62.000 60.971 1.029 RESID 35 (I): CB 37.600 37.600 38.303 -0.703 RESID 35 (I): H 7.880 7.880 8.089 -0.209 RESID 36 (D): N 127.300 127.300 128.833 -1.533 RESID 36 (D): HA 4.810 4.810 4.640 0.170 RESID 36 (D): C 177.100 177.100 177.260 -0.160 RESID 36 (D): CA 52.600 52.600 54.314 -1.714 RESID 36 (D): CB 42.600 42.600 42.794 -0.194 RESID 36 (D): H 8.790 8.790 8.675 0.115 RESID 37 (S): N 114.200 114.200 117.173 -2.973 RESID 37 (S): HA 4.070 4.070 4.440 -0.370 RESID 37 (S): C 176.900 176.900 176.613 0.287 RESID 37 (S): CA 62.100 62.100 61.749 0.351 RESID 37 (S): CB 62.800 62.800 63.308 -0.508 RESID 37 (S): H 8.370 8.370 8.721 -0.351 RESID 38 (L): N 122.800 122.800 119.670 3.130 RESID 38 (L): HA 4.230 4.230 4.356 -0.126 RESID 38 (L): C 180.100 180.100 177.882 2.218 RESID 38 (L): CA 57.800 57.800 58.408 -0.608 RESID 38 (L): CB 41.000 41.000 41.008 -0.008 RESID 38 (L): H 7.970 7.970 8.227 -0.257 RESID 39 (D): N 121.500 121.500 120.400 1.100 RESID 39 (D): HA 4.450 4.450 4.580 -0.130 RESID 39 (D): C 179.000 179.000 179.036 -0.036 RESID 39 (D): CA 57.000 57.000 57.910 -0.910 RESID 39 (D): CB 41.200 41.200 40.541 0.659 RESID 39 (D): H 8.350 8.350 8.325 0.025 RESID 40 (F): N 118.800 118.800 121.275 -2.475 RESID 40 (F): HA 4.070 4.070 4.295 -0.225 RESID 40 (F): C 177.500 177.500 177.223 0.277 RESID 40 (F): CA 61.800 61.800 61.203 0.597 RESID 40 (F): CB 38.400 38.400 39.438 -1.038 RESID 40 (F): H 8.600 8.600 8.311 0.289 RESID 41 (L): N 118.900 118.900 119.908 -1.008 RESID 41 (L): HA 3.980 3.980 3.878 0.102 RESID 41 (L): C 179.300 179.300 178.888 0.412 RESID 41 (L): CA 58.400 58.400 58.289 0.111 RESID 41 (L): CB 41.000 41.000 41.260 -0.260 RESID 41 (L): H 7.610 7.610 7.906 -0.296 RESID 42 (D): N 119.600 119.600 120.032 -0.432 RESID 42 (D): HA 4.590 4.590 4.474 0.116 RESID 42 (D): C 179.800 179.800 179.069 0.731 RESID 42 (D): CA 57.600 57.600 57.619 -0.019 RESID 42 (D): CB 40.300 40.300 40.786 -0.486 RESID 42 (D): H 7.350 7.350 7.568 -0.218 RESID 43 (I): N 122.500 122.500 120.853 1.647 RESID 43 (I): HA 3.520 3.520 3.711 -0.191 RESID 43 (I): C 177.100 177.100 177.957 -0.857 RESID 43 (I): CA 65.200 65.200 65.063 0.137 RESID 43 (I): CB 37.900 37.900 37.713 0.187 RESID 43 (I): H 8.080 8.080 8.027 0.053 RESID 44 (A): N 122.500 122.500 122.058 0.442 RESID 44 (A): HA 3.860 3.860 3.917 -0.057 RESID 44 (A): C 178.500 178.500 179.507 -1.007 RESID 44 (A): CA 55.700 55.700 54.803 0.896 RESID 44 (A): CB 18.300 18.300 17.929 0.371 RESID 44 (A): H 8.840 8.840 7.864 0.976 RESID 45 (F): N 117.300 117.300 119.870 -2.570 RESID 45 (F): HA 4.500 4.500 4.070 0.430 RESID 45 (F): C 178.300 178.300 176.880 1.420 RESID 45 (F): CA 60.600 60.600 60.970 -0.370 RESID 45 (F): CB 38.700 38.700 39.170 -0.470 RESID 45 (F): H 8.100 8.100 8.241 -0.141 RESID 46 (A): N 121.500 121.500 122.954 -1.454 RESID 46 (A): HA 4.170 4.170 3.982 0.188 RESID 46 (A): C 181.400 181.400 179.694 1.706 RESID 46 (A): CA 55.000 55.000 55.017 -0.017 RESID 46 (A): CB 19.200 19.200 18.097 1.103 RESID 46 (A): H 7.770 7.770 7.886 -0.116 RESID 47 (I): N 122.800 122.800 119.146 3.654 RESID 47 (I): HA 3.780 3.780 3.751 0.029 RESID 47 (I): C 177.000 177.000 177.435 -0.435 RESID 47 (I): CA 66.000 66.000 65.763 0.237 RESID 47 (I): CB 38.000 38.000 37.599 0.401 RESID 47 (I): H 8.970 8.970 8.204 0.766 RESID 48 (D): N 123.700 123.700 120.899 2.801 RESID 48 (D): HA 4.370 4.370 4.256 0.114 RESID 48 (D): C 180.200 180.200 178.505 1.695 RESID 48 (D): CA 57.700 57.700 57.875 -0.175 RESID 48 (D): CB 40.300 40.300 40.789 -0.489 RESID 48 (D): H 8.960 8.960 8.114 0.846 RESID 49 (K): N 117.500 117.500 118.425 -0.925 RESID 49 (K): HA 4.020 4.020 3.871 0.149 RESID 49 (K): C 178.800 178.800 179.305 -0.505 RESID 49 (K): CA 58.600 58.600 58.813 -0.213 RESID 49 (K): CB 32.600 32.600 32.282 0.318 RESID 49 (K): H 7.600 7.600 7.585 0.015 RESID 50 (A): N 120.900 120.900 121.957 -1.057 RESID 50 (A): HA 4.030 4.030 4.060 -0.030 RESID 50 (A): C 179.400 179.400 179.138 0.262 RESID 50 (A): CA 54.600 54.600 54.433 0.167 RESID 50 (A): CB 19.100 19.100 18.597 0.503 RESID 50 (A): H 8.150 8.150 7.616 0.534 RESID 51 (F): N 111.500 111.500 114.759 -3.259 RESID 51 (F): HA 4.540 4.540 4.458 0.082 RESID 51 (F): C 176.200 176.200 176.114 0.086 RESID 51 (F): CA 58.400 58.400 58.387 0.013 RESID 51 (F): CB 40.500 40.500 39.635 0.865 RESID 51 (F): H 8.630 8.630 8.141 0.489 RESID 52 (G): N 111.900 111.900 107.949 3.951 RESID 52 (G): C 174.900 174.900 174.273 0.627 RESID 52 (G): CA 47.500 47.500 45.658 1.842 RESID 52 (G): H 8.160 8.160 7.642 0.518 RESID 53 (I): N 110.700 110.700 114.104 -3.404 RESID 53 (I): HA 4.670 4.670 4.543 0.127 RESID 53 (I): C 173.500 173.500 173.872 -0.372 RESID 53 (I): CA 58.600 58.600 58.340 0.260 RESID 53 (I): CB 42.900 42.900 40.783 2.117 RESID 53 (I): H 7.460 7.460 7.606 -0.146 RESID 54 (K): N 119.700 119.700 120.492 -0.792 RESID 54 (K): HA 4.610 4.610 4.679 -0.069 RESID 54 (K): C 175.900 175.900 176.112 -0.212 RESID 54 (K): CA 53.300 53.300 55.192 -1.892 RESID 54 (K): CB 33.000 33.000 32.939 0.061 RESID 54 (K): H 7.970 7.970 8.042 -0.072 RESID 55 (L): N 130.500 130.500 125.907 4.593 RESID 55 (L): HA 3.850 3.850 4.399 -0.549 RESID 55 (L): C 177.200 177.200 176.341 0.859 RESID 55 (L): CA 53.300 53.300 52.477 0.823 RESID 55 (L): CB 42.000 42.000 41.873 0.127 RESID 55 (L): H 10.560 10.560 8.289 2.271 RESID 56 (P): HA 4.600 4.600 4.277 0.323 RESID 56 (P): C 174.600 174.600 175.829 -1.229 RESID 56 (P): CA 61.500 61.500 61.978 -0.478 RESID 56 (P): CB 27.400 27.400 29.685 -2.285 RESID 57 (L): N 121.500 121.500 120.769 0.731 RESID 57 (L): HA 3.410 3.410 3.392 0.018 RESID 57 (L): C 179.100 179.100 177.464 1.636 RESID 57 (L): CA 58.200 58.200 57.678 0.522 RESID 57 (L): CB 42.100 42.100 41.602 0.498 RESID 57 (L): H 7.470 7.470 7.269 0.201 RESID 58 (E): N 119.100 119.100 117.416 1.684 RESID 58 (E): HA 3.980 3.980 3.843 0.137 RESID 58 (E): C 178.500 178.500 178.564 -0.064 RESID 58 (E): CA 59.900 59.900 59.304 0.596 RESID 58 (E): CB 28.700 28.700 28.474 0.226 RESID 58 (E): H 8.840 8.840 8.513 0.327 RESID 59 (K): N 121.900 121.900 120.818 1.082 RESID 59 (K): HA 4.100 4.100 4.130 -0.030 RESID 59 (K): C 178.700 178.700 178.766 -0.066 RESID 59 (K): CA 58.900 58.900 58.677 0.223 RESID 59 (K): CB 32.200 32.200 31.716 0.484 RESID 59 (K): H 7.420 7.420 7.180 0.240 RESID 60 (W): N 119.900 119.900 118.432 1.468 RESID 60 (W): HA 4.200 4.200 4.194 0.006 RESID 60 (W): C 178.300 178.300 179.192 -0.892 RESID 60 (W): CA 57.700 57.700 58.951 -1.251 RESID 60 (W): CB 28.600 28.600 28.244 0.356 RESID 60 (W): H 8.120 8.120 8.150 -0.030 RESID 61 (T): N 113.100 113.100 116.156 -3.056 RESID 61 (T): HA 3.870 3.870 4.116 -0.246 RESID 61 (T): C 176.300 176.300 177.061 -0.761 RESID 61 (T): CA 67.100 67.100 67.430 -0.330 RESID 61 (T): CB 68.900 68.900 68.553 0.347 RESID 61 (T): H 8.430 8.430 8.156 0.274 RESID 62 (Q): N 122.300 122.300 120.645 1.655 RESID 62 (Q): HA 4.040 4.040 4.032 0.008 RESID 62 (Q): C 177.900 177.900 178.520 -0.620 RESID 62 (Q): CA 59.000 59.000 59.368 -0.368 RESID 62 (Q): CB 28.100 28.100 28.495 -0.396 RESID 62 (Q): H 7.820 7.820 7.732 0.088 RESID 63 (E): N 119.000 119.000 119.893 -0.893 RESID 63 (E): HA 4.070 4.070 4.133 -0.063 RESID 63 (E): C 180.000 180.000 179.105 0.895 RESID 63 (E): CA 60.200 60.200 59.479 0.721 RESID 63 (E): CB 30.400 30.400 29.410 0.990 RESID 63 (E): H 8.420 8.420 8.243 0.177 RESID 64 (V): N 119.600 119.600 119.277 0.323 RESID 64 (V): HA 4.120 4.120 4.161 -0.041 RESID 64 (V): C 180.600 180.600 179.200 1.400 RESID 64 (V): CA 65.400 65.400 65.822 -0.422 RESID 64 (V): CB 31.900 31.900 31.557 0.343 RESID 64 (V): H 8.160 8.160 7.786 0.374 RESID 65 (N): N 121.600 121.600 119.790 1.810 RESID 65 (N): HA 4.510 4.510 4.500 0.010 RESID 65 (N): C 177.300 177.300 176.904 0.396 RESID 65 (N): CA 56.300 56.300 55.779 0.521 RESID 65 (N): CB 38.100 38.100 38.138 -0.038 RESID 65 (N): H 8.510 8.510 8.297 0.213 RESID 66 (D): N 117.800 117.800 116.326 1.474 RESID 66 (D): HA 4.740 4.740 4.766 -0.026 RESID 66 (D): C 177.000 177.000 176.734 0.266 RESID 66 (D): CA 54.800 54.800 54.515 0.285 RESID 66 (D): CB 41.300 41.300 40.682 0.618 RESID 66 (D): H 8.460 8.460 8.104 0.356 RESID 67 (G): N 108.600 108.600 107.788 0.812 RESID 67 (G): C 174.800 174.800 175.228 -0.428 RESID 67 (G): CA 46.000 46.000 46.367 -0.367 RESID 67 (G): H 8.100 8.100 7.658 0.442 RESID 68 (K): N 118.800 118.800 119.877 -1.077 RESID 68 (K): HA 4.310 4.310 4.170 0.140 RESID 68 (K): C 175.100 175.100 177.145 -2.045 RESID 68 (K): CA 56.400 56.400 57.455 -1.054 RESID 68 (K): CB 33.500 33.500 33.214 0.286 RESID 68 (K): H 8.410 8.410 8.448 -0.038 RESID 69 (A): N 120.400 120.400 121.248 -0.848 RESID 69 (A): HA 4.610 4.610 4.737 -0.127 RESID 69 (A): C 175.900 175.900 175.989 -0.089 RESID 69 (A): CA 50.500 50.500 50.842 -0.342 RESID 69 (A): CB 24.000 24.000 20.122 3.878 RESID 69 (A): H 7.510 7.510 7.456 0.054 RESID 70 (T): N 109.800 109.800 109.882 -0.082 RESID 70 (T): HA 4.750 4.750 4.642 0.108 RESID 70 (T): C 175.600 175.600 175.746 -0.146 RESID 70 (T): CA 59.600 59.600 60.450 -0.850 RESID 70 (T): CB 70.700 70.700 70.472 0.228 RESID 70 (T): H 7.960 7.960 8.010 -0.050 RESID 71 (T): N 111.400 111.400 111.993 -0.593 RESID 71 (T): HA 4.110 4.110 3.922 0.188 RESID 71 (T): C 177.500 177.500 176.438 1.062 RESID 71 (T): CA 65.100 65.100 65.542 -0.442 RESID 71 (T): CB 68.900 68.900 68.445 0.454 RESID 71 (T): H 9.000 9.000 8.312 0.688 RESID 72 (E): N 122.100 122.100 120.964 1.136 RESID 72 (E): HA 3.860 3.860 3.965 -0.105 RESID 72 (E): C 177.500 177.500 178.766 -1.266 RESID 72 (E): CA 59.900 59.900 58.968 0.932 RESID 72 (E): CB 29.000 29.000 28.661 0.339 RESID 72 (E): H 8.820 8.820 8.725 0.095 RESID 73 (Q): N 116.800 116.800 118.368 -1.568 RESID 73 (Q): HA 3.630 3.630 3.825 -0.195 RESID 73 (Q): C 174.000 174.000 176.736 -2.736 RESID 73 (Q): CA 58.000 58.000 58.174 -0.174 RESID 73 (Q): CB 28.600 28.600 28.712 -0.112 RESID 73 (Q): H 7.300 7.300 8.031 -0.731 RESID 74 (Y): N 112.700 112.700 112.583 0.117 RESID 74 (Y): HA 4.080 4.080 4.164 -0.084 RESID 74 (Y): C 173.900 173.900 175.636 -1.736 RESID 74 (Y): CA 56.800 56.800 57.615 -0.815 RESID 74 (Y): CB 40.300 40.300 40.046 0.254 RESID 74 (Y): H 6.310 6.310 7.666 -1.356 RESID 75 (F): N 107.900 107.900 117.110 -9.210 RESID 75 (F): HA 4.660 4.660 4.431 0.229 RESID 75 (F): C 177.900 177.900 173.716 4.184 RESID 75 (F): CA 57.400 57.400 57.660 -0.259 RESID 75 (F): CB 39.700 39.700 39.729 -0.029 RESID 75 (F): H 7.760 7.760 7.921 -0.161 RESID 76 (V): N 120.700 120.700 120.261 0.439 RESID 76 (V): HA 4.770 4.770 4.681 0.089 RESID 76 (V): C 180.000 180.000 176.664 3.336 RESID 76 (V): CA 62.900 62.900 60.916 1.984 RESID 76 (V): CB 31.200 31.200 33.315 -2.115 RESID 76 (V): H 7.010 7.010 7.565 -0.555 RESID 77 (L): N 131.600 131.600 128.364 3.236 RESID 77 (L): HA 4.030 4.030 4.071 -0.041 RESID 77 (L): C 179.000 179.000 179.058 -0.058 RESID 77 (L): CA 59.100 59.100 58.957 0.143 RESID 77 (L): CB 41.000 41.000 40.955 0.045 RESID 77 (L): H 8.880 8.880 8.643 0.237 RESID 78 (K): N 116.600 116.600 118.838 -2.238 RESID 78 (K): HA 4.210 4.210 3.906 0.304 RESID 78 (K): C 178.000 178.000 178.618 -0.618 RESID 78 (K): CA 59.100 59.100 59.460 -0.360 RESID 78 (K): CB 31.100 31.100 31.586 -0.486 RESID 78 (K): H 9.540 9.540 8.363 1.177 RESID 79 (N): N 121.400 121.400 119.549 1.851 RESID 79 (N): HA 4.650 4.650 4.423 0.227 RESID 79 (N): C 176.200 176.200 177.489 -1.289 RESID 79 (N): CA 54.600 54.600 55.638 -1.038 RESID 79 (N): CB 37.200 37.200 37.670 -0.470 RESID 79 (N): H 7.350 7.350 7.490 -0.140 RESID 80 (L): N 124.300 124.300 122.071 2.229 RESID 80 (L): HA 4.030 4.030 3.955 0.075 RESID 80 (L): C 178.700 178.700 178.062 0.638 RESID 80 (L): CA 58.800 58.800 58.078 0.722 RESID 80 (L): CB 40.800 40.800 41.617 -0.817 RESID 80 (L): H 8.260 8.260 8.396 -0.136 RESID 81 (A): N 118.100 118.100 120.228 -2.128 RESID 81 (A): HA 3.870 3.870 3.926 -0.056 RESID 81 (A): C 177.600 177.600 179.430 -1.830 RESID 81 (A): CA 55.200 55.200 55.020 0.180 RESID 81 (A): CB 17.300 17.300 17.931 -0.631 RESID 81 (A): H 8.580 8.580 8.168 0.412 RESID 82 (A): N 119.700 119.700 121.617 -1.917 RESID 82 (A): HA 4.210 4.210 3.992 0.218 RESID 82 (A): C 180.700 180.700 179.748 0.952 RESID 82 (A): CA 55.400 55.400 55.047 0.353 RESID 82 (A): CB 17.900 17.900 18.139 -0.239 RESID 82 (A): H 7.230 7.230 7.608 -0.378 RESID 83 (R): N 118.300 118.300 118.500 -0.200 RESID 83 (R): HA 4.340 4.340 4.300 0.040 RESID 83 (R): C 180.500 180.500 179.380 1.120 RESID 83 (R): CA 58.500 58.500 58.368 0.132 RESID 83 (R): CB 31.900 31.900 29.789 2.111 RESID 83 (R): H 8.520 8.520 7.751 0.769 RESID 84 (I): N 121.300 121.300 120.081 1.219 RESID 84 (I): HA 3.380 3.380 3.574 -0.194 RESID 84 (I): C 177.300 177.300 177.695 -0.395 RESID 84 (I): CA 66.200 66.200 65.446 0.754 RESID 84 (I): CB 37.700 37.700 37.363 0.337 RESID 84 (I): H 8.350 8.350 8.038 0.312 RESID 85 (D): N 120.200 120.200 119.894 0.306 RESID 85 (D): HA 4.410 4.410 4.272 0.138 RESID 85 (D): C 180.200 180.200 178.587 1.613 RESID 85 (D): CA 58.000 58.000 57.538 0.462 RESID 85 (D): CB 39.500 39.500 40.927 -1.427 RESID 85 (D): H 8.330 8.330 7.850 0.480 RESID 86 (E): N 121.100 121.100 119.796 1.304 RESID 86 (E): HA 4.120 4.120 4.041 0.079 RESID 86 (E): C 179.800 179.800 179.401 0.399 RESID 86 (E): CA 59.300 59.300 59.278 0.022 RESID 86 (E): CB 29.500 29.500 29.729 -0.229 RESID 86 (E): H 8.060 8.060 7.776 0.284 RESID 87 (L): N 122.700 122.700 120.058 2.642 RESID 87 (L): HA 4.200 4.200 4.035 0.165 RESID 87 (L): C 180.500 180.500 179.069 1.431 RESID 87 (L): CA 58.200 58.200 57.766 0.434 RESID 87 (L): CB 42.100 42.100 41.685 0.415 RESID 87 (L): H 8.090 8.090 7.836 0.254 RESID 88 (V): N 122.800 122.800 119.731 3.069 RESID 88 (V): HA 3.540 3.540 3.682 -0.142 RESID 88 (V): C 179.200 179.200 178.405 0.795 RESID 88 (V): CA 66.800 66.800 65.739 1.061 RESID 88 (V): CB 32.300 32.300 30.693 1.607 RESID 88 (V): H 9.030 9.030 8.023 1.007 RESID 89 (A): N 123.000 123.000 121.905 1.095 RESID 89 (A): HA 4.220 4.220 4.026 0.194 RESID 89 (A): C 180.000 180.000 179.417 0.583 RESID 89 (A): CA 54.700 54.700 55.217 -0.516 RESID 89 (A): CB 18.000 18.000 18.198 -0.198 RESID 89 (A): H 8.180 8.180 7.897 0.283 RESID 90 (A): N 120.100 120.100 120.502 -0.402 RESID 90 (A): HA 4.270 4.270 4.060 0.210 RESID 90 (A): C 179.200 179.200 179.299 -0.099 RESID 90 (A): CA 53.900 53.900 54.950 -1.050 RESID 90 (A): CB 18.500 18.500 18.603 -0.103 RESID 90 (A): H 7.850 7.850 8.012 -0.162 RESID 91 (K): N 119.000 119.000 116.569 2.431 RESID 91 (K): HA 4.190 4.190 4.083 0.107 RESID 91 (K): C 178.400 178.400 178.361 0.039 RESID 91 (K): CA 58.500 58.500 58.236 0.265 RESID 91 (K): CB 32.400 32.400 32.095 0.305 RESID 91 (K): H 7.680 7.680 7.979 -0.299 RESID 92 (G): N 107.100 107.100 107.355 -0.255 RESID 92 (G): C 174.700 174.700 173.566 1.134 RESID 92 (G): CA 46.000 46.000 45.816 0.184 RESID 92 (G): H 8.100 8.100 7.559 0.541 RESID 93 (A): N 123.200 123.200 120.512 2.688 RESID 93 (A): HA 4.300 4.300 4.023 0.277 RESID 93 (A): C 178.300 178.300 178.751 -0.451 RESID 93 (A): CA 53.100 53.100 52.720 0.380 RESID 93 (A): CB 19.000 19.000 17.851 1.149 RESID 93 (A): H 7.900 7.900 7.120 0.780 RESID 94 (L): N 119.800 119.800 120.671 -0.871 RESID 94 (L): HA 4.270 4.270 4.195 0.075 RESID 94 (L): C 177.900 177.900 176.352 1.548 RESID 94 (L): CA 55.900 55.900 55.731 0.169 RESID 94 (L): CB 42.300 42.300 42.341 -0.041 RESID 94 (L): H 7.940 7.940 8.447 -0.507 RESID 95 (E): N 119.900 119.900 116.040 3.860 RESID 95 (E): HA 4.190 4.190 4.440 -0.250 RESID 95 (E): C 176.500 176.500 175.717 0.783 RESID 95 (E): CA 56.900 56.900 56.294 0.606 RESID 95 (E): CB 30.200 30.200 30.614 -0.414 RESID 95 (E): H 8.100 8.100 7.622 0.478 RESID 96 (H): N 118.900 118.900 125.216 -6.316 RESID 96 (H): CA 56.300 56.300 57.966 -1.666 RESID 96 (H): CB 30.300 30.300 30.537 -0.237 RESID 96 (H): H 8.190 8.190 8.951 -0.761 N HA C CA CB H RESID 3 (S): 0.766 -0.084 0.077 0.932 -0.760 1.267 RESID 4 (T): 0.346 -0.048 -0.414 0.172 -1.520 -0.090 RESID 5 (F): 0.242 -0.393 ----- 1.092 -0.100 0.833 RESID 6 (D): 0.670 -0.162 0.647 -0.437 0.554 -0.339 RESID 7 (R): -0.373 -0.040 0.660 0.831 1.377 -0.102 RESID 8 (V): 0.603 -0.313 -1.115 1.258 0.755 0.647 RESID 9 (A): 0.316 -0.172 -0.497 0.404 -0.700 0.517 RESID 10 (T): -1.469 -0.238 -1.040 0.468 0.376 0.245 RESID 11 (I): -0.467 0.265 1.753 -0.280 0.933 -0.240 RESID 12 (I): 3.268 -0.236 -1.060 1.564 0.368 0.518 RESID 13 (A): -0.196 0.142 0.448 0.704 0.362 0.514 RESID 14 (E): -2.785 0.030 0.130 0.052 0.564 0.094 RESID 15 (T): 0.071 -0.061 -0.111 0.798 0.074 0.152 RESID 16 (C): -2.718 0.121 -0.802 -0.984 1.240 0.173 RESID 17 (D): -0.231 0.046 -0.090 0.029 -0.587 -0.228 RESID 18 (I): 3.842 -0.218 0.659 -0.083 0.708 -0.461 RESID 19 (P): ----- -0.326 1.496 0.260 -0.750 ----- RESID 20 (R): 1.864 0.006 0.387 -0.632 -0.700 0.262 RESID 21 (E): 0.423 0.099 -0.619 0.156 -0.309 1.346 RESID 22 (T): -3.732 -0.034 -1.149 -0.265 0.541 0.162 RESID 23 (I): -2.071 -0.320 -0.873 2.292 1.549 -0.101 RESID 24 (T): -0.619 0.310 -0.433 -0.102 0.478 0.263 RESID 25 (P): ----- -0.213 -0.694 0.265 0.701 ----- RESID 26 (E): -2.099 -0.090 1.124 0.831 0.507 -0.790 RESID 27 (S): 0.650 -0.155 -1.361 2.243 0.467 0.429 RESID 28 (H): 1.123 -0.074 2.044 0.349 1.183 2.008 RESID 29 (A): -1.009 -0.144 -3.200 0.041 -0.287 0.415 RESID 30 (I): -3.097 -0.219 ----- -1.195 0.310 0.232 RESID 31 (D): 1.144 -0.108 -0.367 0.195 -0.885 0.397 RESID 32 (D): -5.086 0.422 -0.986 0.024 0.010 0.457 RESID 33 (L): -4.151 0.180 -0.124 -0.537 -1.333 -0.837 RESID 34 (G): -0.143 ----- -0.189 1.264 ----- -0.321 RESID 35 (I): 0.586 -0.143 -0.005 1.029 -0.703 -0.209 RESID 36 (D): -1.533 0.170 -0.160 -1.714 -0.194 0.115 RESID 37 (S): -2.973 -0.370 0.287 0.351 -0.508 -0.351 RESID 38 (L): 3.130 -0.126 2.218 -0.608 -0.008 -0.257 RESID 39 (D): 1.100 -0.130 -0.036 -0.910 0.659 0.025 RESID 40 (F): -2.475 -0.225 0.277 0.597 -1.038 0.289 RESID 41 (L): -1.008 0.102 0.412 0.111 -0.260 -0.296 RESID 42 (D): -0.432 0.116 0.731 -0.019 -0.486 -0.218 RESID 43 (I): 1.647 -0.191 -0.857 0.137 0.187 0.053 RESID 44 (A): 0.442 -0.057 -1.007 0.896 0.371 0.976 RESID 45 (F): -2.570 0.430 1.420 -0.370 -0.470 -0.141 RESID 46 (A): -1.454 0.188 1.706 -0.017 1.103 -0.116 RESID 47 (I): 3.654 0.029 -0.435 0.237 0.401 0.766 RESID 48 (D): 2.801 0.114 1.695 -0.175 -0.489 0.846 RESID 49 (K): -0.925 0.149 -0.505 -0.213 0.318 0.015 RESID 50 (A): -1.057 -0.030 0.262 0.167 0.503 0.534 RESID 51 (F): -3.259 0.082 0.086 0.013 0.865 0.489 RESID 52 (G): 3.951 ----- 0.627 1.842 ----- 0.518 RESID 53 (I): -3.404 0.127 -0.372 0.260 2.117 -0.146 RESID 54 (K): -0.792 -0.069 -0.212 -1.892 0.061 -0.072 RESID 55 (L): 4.593 -0.549 0.859 0.823 0.127 2.271 RESID 56 (P): ----- 0.323 -1.229 -0.478 -2.285 ----- RESID 57 (L): 0.731 0.018 1.636 0.522 0.498 0.201 RESID 58 (E): 1.684 0.137 -0.064 0.596 0.226 0.327 RESID 59 (K): 1.082 -0.030 -0.066 0.223 0.484 0.240 RESID 60 (W): 1.468 0.006 -0.892 -1.251 0.356 -0.030 RESID 61 (T): -3.056 -0.246 -0.761 -0.330 0.347 0.274 RESID 62 (Q): 1.655 0.008 -0.620 -0.368 -0.396 0.088 RESID 63 (E): -0.893 -0.063 0.895 0.721 0.990 0.177 RESID 64 (V): 0.323 -0.041 1.400 -0.422 0.343 0.374 RESID 65 (N): 1.810 0.010 0.396 0.521 -0.038 0.213 RESID 66 (D): 1.474 -0.026 0.266 0.285 0.618 0.356 RESID 67 (G): 0.812 ----- -0.428 -0.367 ----- 0.442 RESID 68 (K): -1.077 0.140 -2.045 -1.054 0.286 -0.038 RESID 69 (A): -0.848 -0.127 -0.089 -0.342 3.878 0.054 RESID 70 (T): -0.082 0.108 -0.146 -0.850 0.228 -0.050 RESID 71 (T): -0.593 0.188 1.062 -0.442 0.454 0.688 RESID 72 (E): 1.136 -0.105 -1.266 0.932 0.339 0.095 RESID 73 (Q): -1.568 -0.195 -2.736 -0.174 -0.112 -0.731 RESID 74 (Y): 0.117 -0.084 -1.736 -0.815 0.254 -1.356 RESID 75 (F): -9.210 0.229 4.184 -0.259 -0.029 -0.161 RESID 76 (V): 0.439 0.089 3.336 1.984 -2.115 -0.555 RESID 77 (L): 3.236 -0.041 -0.058 0.143 0.045 0.237 RESID 78 (K): -2.238 0.304 -0.618 -0.360 -0.486 1.177 RESID 79 (N): 1.851 0.227 -1.289 -1.038 -0.470 -0.140 RESID 80 (L): 2.229 0.075 0.638 0.722 -0.817 -0.136 RESID 81 (A): -2.128 -0.056 -1.830 0.180 -0.631 0.412 RESID 82 (A): -1.917 0.218 0.952 0.353 -0.239 -0.378 RESID 83 (R): -0.200 0.040 1.120 0.132 2.111 0.769 RESID 84 (I): 1.219 -0.194 -0.395 0.754 0.337 0.312 RESID 85 (D): 0.306 0.138 1.613 0.462 -1.427 0.480 RESID 86 (E): 1.304 0.079 0.399 0.022 -0.229 0.284 RESID 87 (L): 2.642 0.165 1.431 0.434 0.415 0.254 RESID 88 (V): 3.069 -0.142 0.795 1.061 1.607 1.007 RESID 89 (A): 1.095 0.194 0.583 -0.516 -0.198 0.283 RESID 90 (A): -0.402 0.210 -0.099 -1.050 -0.103 -0.162 RESID 91 (K): 2.431 0.107 0.039 0.265 0.305 -0.299 RESID 92 (G): -0.255 ----- 1.134 0.184 ----- 0.541 RESID 93 (A): 2.688 0.277 -0.451 0.380 1.149 0.780 RESID 94 (L): -0.871 0.075 1.548 0.169 -0.041 -0.507 RESID 95 (E): 3.860 -0.250 0.783 0.606 -0.414 0.478 RESID 96 (H): -6.316 ----- ----- -1.666 -0.237 -0.761 DATA CS_STAT_INFO N RMS: 2.323 ppm Count: 91 Average Difference: 0.087 +/- 2.334 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 98 Average Difference: -0.027 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 92 Average Difference: -0.103 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 0.808 ppm Count: 95 Average Difference: -0.111 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 91 Average Difference: -0.176 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 91 Average Difference: -0.195 +/- 0.554 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.622 -0.042 RESID 2 (T): C 174.500 174.500 174.910 -0.410 RESID 2 (T): CA 61.700 61.700 61.035 0.665 RESID 2 (T): CB 70.400 70.400 67.962 2.438 RESID 3 (S): N 120.600 120.600 120.509 0.091 RESID 3 (S): HA 4.770 4.770 4.671 0.099 RESID 3 (S): C 175.100 175.100 175.847 -0.747 RESID 3 (S): CA 58.300 58.300 57.466 0.834 RESID 3 (S): CB 65.000 65.000 65.523 -0.523 RESID 3 (S): H 9.110 9.110 8.035 1.075 RESID 4 (T): N 120.500 120.500 117.452 3.048 RESID 4 (T): HA 4.230 4.230 4.295 -0.065 RESID 4 (T): C 176.200 176.200 176.729 -0.529 RESID 4 (T): CA 67.700 67.700 67.394 0.305 RESID 4 (T): CB 67.500 67.500 68.796 -1.296 RESID 4 (T): H 8.900 8.900 8.853 0.047 RESID 5 (F): N 121.100 121.100 122.427 -1.327 RESID 5 (F): HA 3.800 3.800 4.236 -0.436 RESID 5 (F): CA 62.700 62.700 60.847 1.853 RESID 5 (F): CB 38.700 38.700 38.841 -0.141 RESID 5 (F): H 9.110 9.110 8.219 0.891 RESID 6 (D): N 119.800 119.800 119.358 0.442 RESID 6 (D): HA 3.840 3.840 3.785 0.055 RESID 6 (D): C 179.200 179.200 178.120 1.080 RESID 6 (D): CA 57.900 57.900 57.703 0.197 RESID 6 (D): CB 40.900 40.900 40.949 -0.049 RESID 6 (D): H 8.110 8.110 7.874 0.236 RESID 7 (R): N 119.100 119.100 119.066 0.034 RESID 7 (R): HA 4.070 4.070 3.993 0.077 RESID 7 (R): C 179.400 179.400 178.995 0.405 RESID 7 (R): CA 59.300 59.300 59.520 -0.220 RESID 7 (R): CB 31.100 31.100 30.399 0.701 RESID 7 (R): H 8.020 8.020 8.050 -0.030 RESID 8 (V): N 120.600 120.600 120.007 0.593 RESID 8 (V): HA 3.510 3.510 3.710 -0.200 RESID 8 (V): C 176.800 176.800 177.649 -0.849 RESID 8 (V): CA 67.000 67.000 66.708 0.292 RESID 8 (V): CB 31.600 31.600 31.654 -0.054 RESID 8 (V): H 8.540 8.540 7.765 0.775 RESID 9 (A): N 122.800 122.800 121.711 1.089 RESID 9 (A): HA 3.670 3.670 3.861 -0.191 RESID 9 (A): C 179.000 179.000 179.517 -0.517 RESID 9 (A): CA 55.800 55.800 55.509 0.291 RESID 9 (A): CB 17.200 17.200 17.835 -0.635 RESID 9 (A): H 8.930 8.930 8.262 0.668 RESID 10 (T): N 114.200 114.200 115.695 -1.495 RESID 10 (T): HA 3.800 3.800 4.037 -0.237 RESID 10 (T): C 175.500 175.500 176.559 -1.059 RESID 10 (T): CA 67.400 67.400 67.195 0.205 RESID 10 (T): CB 68.900 68.900 68.640 0.260 RESID 10 (T): H 7.790 7.790 7.572 0.218 RESID 11 (I): N 122.000 122.000 122.820 -0.820 RESID 11 (I): HA 3.880 3.880 3.873 0.007 RESID 11 (I): C 179.700 179.700 178.611 1.089 RESID 11 (I): CA 65.500 65.500 65.406 0.094 RESID 11 (I): CB 38.600 38.600 37.709 0.891 RESID 11 (I): H 7.760 7.760 8.092 -0.332 RESID 12 (I): N 123.000 123.000 120.206 2.794 RESID 12 (I): HA 3.410 3.410 3.552 -0.142 RESID 12 (I): C 176.800 176.800 177.891 -1.091 RESID 12 (I): CA 67.000 67.000 65.532 1.468 RESID 12 (I): CB 37.900 37.900 37.439 0.461 RESID 12 (I): H 8.760 8.760 8.069 0.691 RESID 13 (A): N 122.500 122.500 122.417 0.083 RESID 13 (A): HA 4.270 4.270 4.025 0.245 RESID 13 (A): C 180.700 180.700 180.095 0.605 RESID 13 (A): CA 55.900 55.900 55.300 0.600 RESID 13 (A): CB 18.600 18.600 18.093 0.507 RESID 13 (A): H 8.430 8.430 7.956 0.474 RESID 14 (E): N 114.400 114.400 117.740 -3.340 RESID 14 (E): HA 4.190 4.190 4.067 0.123 RESID 14 (E): C 179.100 179.100 178.702 0.398 RESID 14 (E): CA 58.400 58.400 58.718 -0.318 RESID 14 (E): CB 30.000 30.000 29.755 0.245 RESID 14 (E): H 8.290 8.290 8.306 -0.016 RESID 15 (T): N 115.300 115.300 114.604 0.696 RESID 15 (T): HA 4.080 4.080 4.233 -0.153 RESID 15 (T): C 176.200 176.200 175.761 0.439 RESID 15 (T): CA 66.500 66.500 65.980 0.520 RESID 15 (T): CB 69.400 69.400 69.187 0.213 RESID 15 (T): H 8.400 8.400 7.884 0.516 RESID 16 (C): N 116.000 116.000 120.342 -4.342 RESID 16 (C): HA 4.570 4.570 4.549 0.021 RESID 16 (C): C 173.700 173.700 173.797 -0.097 RESID 16 (C): CA 59.200 59.200 58.781 0.419 RESID 16 (C): CB 29.600 29.600 28.934 0.666 RESID 16 (C): H 8.150 8.150 8.042 0.108 RESID 17 (D): N 119.800 119.800 120.571 -0.771 RESID 17 (D): HA 4.410 4.410 4.344 0.066 RESID 17 (D): C 174.700 174.700 174.808 -0.108 RESID 17 (D): CA 55.200 55.200 55.630 -0.430 RESID 17 (D): CB 38.900 38.900 38.433 0.467 RESID 17 (D): H 7.730 7.730 7.963 -0.233 RESID 18 (I): N 119.100 119.100 114.197 4.903 RESID 18 (I): HA 4.590 4.590 4.706 -0.116 RESID 18 (I): C 174.200 174.200 173.393 0.807 RESID 18 (I): CA 57.800 57.800 57.672 0.128 RESID 18 (I): CB 42.000 42.000 40.933 1.067 RESID 18 (I): H 7.420 7.420 7.697 -0.277 RESID 19 (P): HA 4.370 4.370 4.711 -0.341 RESID 19 (P): C 179.400 179.400 177.187 2.213 RESID 19 (P): CA 63.100 63.100 62.810 0.290 RESID 19 (P): CB 32.100 32.100 32.493 -0.393 RESID 20 (R): N 129.000 129.000 125.549 3.451 RESID 20 (R): HA 3.860 3.860 3.975 -0.115 RESID 20 (R): C 178.500 178.500 178.269 0.231 RESID 20 (R): CA 58.800 58.800 58.377 0.423 RESID 20 (R): CB 29.500 29.500 29.281 0.219 RESID 20 (R): H 9.150 9.150 8.807 0.343 RESID 21 (E): N 117.300 117.300 117.109 0.191 RESID 21 (E): HA 4.300 4.300 4.170 0.130 RESID 21 (E): C 177.200 177.200 177.292 -0.092 RESID 21 (E): CA 58.600 58.600 58.443 0.157 RESID 21 (E): CB 28.500 28.500 28.913 -0.413 RESID 21 (E): H 9.830 9.830 8.385 1.445 RESID 22 (T): N 110.100 110.100 110.666 -0.566 RESID 22 (T): HA 4.340 4.340 4.327 0.013 RESID 22 (T): C 173.000 173.000 174.760 -1.760 RESID 22 (T): CA 62.300 62.300 62.513 -0.213 RESID 22 (T): CB 70.000 70.000 69.347 0.653 RESID 22 (T): H 7.780 7.780 7.699 0.081 RESID 23 (I): N 122.500 122.500 125.554 -3.054 RESID 23 (I): HA 4.000 4.000 4.177 -0.177 RESID 23 (I): C 174.700 174.700 175.751 -1.051 RESID 23 (I): CA 62.600 62.600 61.088 1.512 RESID 23 (I): CB 38.500 38.500 38.137 0.363 RESID 23 (I): H 7.590 7.590 7.367 0.223 RESID 24 (T): N 118.700 118.700 119.809 -1.109 RESID 24 (T): HA 5.290 5.290 4.936 0.354 RESID 24 (T): C 174.300 174.300 174.433 -0.133 RESID 24 (T): CA 59.000 59.000 58.772 0.228 RESID 24 (T): CB 69.800 69.800 69.237 0.563 RESID 24 (T): H 8.620 8.620 8.278 0.342 RESID 25 (P): HA 3.770 3.770 4.031 -0.261 RESID 25 (P): C 176.200 176.200 177.000 -0.800 RESID 25 (P): CA 64.900 64.900 64.703 0.197 RESID 25 (P): CB 31.800 31.800 31.222 0.578 RESID 26 (E): N 110.800 110.800 114.639 -3.839 RESID 26 (E): HA 4.170 4.170 4.271 -0.101 RESID 26 (E): C 176.900 176.900 176.330 0.570 RESID 26 (E): CA 56.300 56.300 55.286 1.014 RESID 26 (E): CB 29.500 29.500 28.574 0.926 RESID 26 (E): H 7.380 7.380 7.911 -0.531 RESID 27 (S): N 118.100 118.100 116.979 1.121 RESID 27 (S): HA 4.300 4.300 4.370 -0.070 RESID 27 (S): C 172.100 172.100 173.963 -1.863 RESID 27 (S): CA 61.000 61.000 58.413 2.587 RESID 27 (S): CB 64.200 64.200 64.045 0.155 RESID 27 (S): H 8.050 8.050 7.352 0.698 RESID 28 (H): N 128.100 128.100 128.600 -0.500 RESID 28 (H): HA 4.740 4.740 4.851 -0.111 RESID 28 (H): C 178.200 178.200 175.835 2.365 RESID 28 (H): CA 56.300 56.300 56.130 0.170 RESID 28 (H): CB 32.600 32.600 30.778 1.822 RESID 28 (H): H 10.680 10.680 8.896 1.784 RESID 29 (A): N 130.100 130.100 131.875 -1.775 RESID 29 (A): HA 3.950 3.950 4.043 -0.093 RESID 29 (A): C 175.700 175.700 178.212 -2.512 RESID 29 (A): CA 55.900 55.900 55.589 0.311 RESID 29 (A): CB 18.800 18.800 18.997 -0.197 RESID 29 (A): H 9.290 9.290 8.642 0.648 RESID 30 (I): N 113.300 113.300 115.457 -2.157 RESID 30 (I): HA 4.210 4.210 4.341 -0.131 RESID 30 (I): CA 62.900 62.900 61.861 1.039 RESID 30 (I): CB 39.100 39.100 37.807 1.293 RESID 30 (I): H 8.550 8.550 7.993 0.557 RESID 31 (D): N 120.600 120.600 119.026 1.574 RESID 31 (D): HA 4.180 4.180 4.448 -0.268 RESID 31 (D): C 177.200 177.200 177.599 -0.399 RESID 31 (D): CA 57.500 57.500 56.691 0.808 RESID 31 (D): CB 40.000 40.000 41.580 -1.580 RESID 31 (D): H 8.480 8.480 8.192 0.288 RESID 32 (D): N 114.200 114.200 119.313 -5.113 RESID 32 (D): HA 5.060 5.060 4.613 0.447 RESID 32 (D): C 177.500 177.500 178.057 -0.557 RESID 32 (D): CA 56.000 56.000 55.836 0.165 RESID 32 (D): CB 42.200 42.200 41.721 0.479 RESID 32 (D): H 8.460 8.460 7.871 0.589 RESID 33 (L): N 113.800 113.800 118.154 -4.354 RESID 33 (L): HA 4.470 4.470 4.391 0.079 RESID 33 (L): C 177.400 177.400 177.863 -0.463 RESID 33 (L): CA 54.900 54.900 55.409 -0.509 RESID 33 (L): CB 41.200 41.200 42.660 -1.460 RESID 33 (L): H 7.220 7.220 8.038 -0.818 RESID 34 (G): N 107.000 107.000 107.052 -0.052 RESID 34 (G): C 174.500 174.500 174.880 -0.380 RESID 34 (G): CA 46.900 46.900 45.602 1.298 RESID 34 (G): H 7.320 7.320 8.083 -0.763 RESID 35 (I): N 121.100 121.100 120.517 0.583 RESID 35 (I): HA 4.070 4.070 4.023 0.047 RESID 35 (I): C 175.300 175.300 175.748 -0.448 RESID 35 (I): CA 62.000 62.000 61.748 0.252 RESID 35 (I): CB 37.600 37.600 38.099 -0.499 RESID 35 (I): H 7.880 7.880 7.615 0.265 RESID 36 (D): N 127.300 127.300 128.633 -1.333 RESID 36 (D): HA 4.810 4.810 4.571 0.239 RESID 36 (D): C 177.100 177.100 177.292 -0.192 RESID 36 (D): CA 52.600 52.600 54.251 -1.651 RESID 36 (D): CB 42.600 42.600 43.071 -0.471 RESID 36 (D): H 8.790 8.790 8.752 0.038 RESID 37 (S): N 114.200 114.200 118.200 -4.000 RESID 37 (S): HA 4.070 4.070 4.325 -0.255 RESID 37 (S): C 176.900 176.900 176.284 0.616 RESID 37 (S): CA 62.100 62.100 61.145 0.955 RESID 37 (S): CB 62.800 62.800 63.121 -0.321 RESID 37 (S): H 8.370 8.370 8.755 -0.385 RESID 38 (L): N 122.800 122.800 118.796 4.004 RESID 38 (L): HA 4.230 4.230 4.286 -0.056 RESID 38 (L): C 180.100 180.100 177.973 2.127 RESID 38 (L): CA 57.800 57.800 58.259 -0.459 RESID 38 (L): CB 41.000 41.000 41.384 -0.384 RESID 38 (L): H 7.970 7.970 7.991 -0.021 RESID 39 (D): N 121.500 121.500 120.929 0.571 RESID 39 (D): HA 4.450 4.450 4.439 0.011 RESID 39 (D): C 179.000 179.000 178.545 0.455 RESID 39 (D): CA 57.000 57.000 57.861 -0.861 RESID 39 (D): CB 41.200 41.200 40.900 0.300 RESID 39 (D): H 8.350 8.350 7.417 0.933 RESID 40 (F): N 118.800 118.800 121.343 -2.543 RESID 40 (F): HA 4.070 4.070 4.377 -0.307 RESID 40 (F): C 177.500 177.500 177.107 0.393 RESID 40 (F): CA 61.800 61.800 60.520 1.280 RESID 40 (F): CB 38.400 38.400 39.396 -0.996 RESID 40 (F): H 8.600 8.600 8.430 0.170 RESID 41 (L): N 118.900 118.900 120.810 -1.910 RESID 41 (L): HA 3.980 3.980 3.908 0.072 RESID 41 (L): C 179.300 179.300 178.084 1.216 RESID 41 (L): CA 58.400 58.400 58.645 -0.245 RESID 41 (L): CB 41.000 41.000 41.365 -0.366 RESID 41 (L): H 7.610 7.610 7.870 -0.260 RESID 42 (D): N 119.600 119.600 119.042 0.558 RESID 42 (D): HA 4.590 4.590 4.355 0.235 RESID 42 (D): C 179.800 179.800 179.058 0.742 RESID 42 (D): CA 57.600 57.600 57.518 0.082 RESID 42 (D): CB 40.300 40.300 40.500 -0.200 RESID 42 (D): H 7.350 7.350 7.537 -0.187 RESID 43 (I): N 122.500 122.500 120.711 1.789 RESID 43 (I): HA 3.520 3.520 3.735 -0.214 RESID 43 (I): C 177.100 177.100 177.888 -0.788 RESID 43 (I): CA 65.200 65.200 65.070 0.130 RESID 43 (I): CB 37.900 37.900 37.781 0.119 RESID 43 (I): H 8.080 8.080 8.026 0.054 RESID 44 (A): N 122.500 122.500 121.923 0.577 RESID 44 (A): HA 3.860 3.860 3.955 -0.095 RESID 44 (A): C 178.500 178.500 179.462 -0.962 RESID 44 (A): CA 55.700 55.700 54.763 0.937 RESID 44 (A): CB 18.300 18.300 17.900 0.400 RESID 44 (A): H 8.840 8.840 7.697 1.143 RESID 45 (F): N 117.300 117.300 119.876 -2.576 RESID 45 (F): HA 4.500 4.500 4.020 0.480 RESID 45 (F): C 178.300 178.300 176.702 1.598 RESID 45 (F): CA 60.600 60.600 61.548 -0.948 RESID 45 (F): CB 38.700 38.700 39.159 -0.459 RESID 45 (F): H 8.100 8.100 8.172 -0.072 RESID 46 (A): N 121.500 121.500 122.353 -0.853 RESID 46 (A): HA 4.170 4.170 4.108 0.062 RESID 46 (A): C 181.400 181.400 179.695 1.705 RESID 46 (A): CA 55.000 55.000 54.922 0.078 RESID 46 (A): CB 19.200 19.200 18.251 0.949 RESID 46 (A): H 7.770 7.770 7.889 -0.119 RESID 47 (I): N 122.800 122.800 119.311 3.489 RESID 47 (I): HA 3.780 3.780 3.721 0.059 RESID 47 (I): C 177.000 177.000 177.480 -0.480 RESID 47 (I): CA 66.000 66.000 65.722 0.278 RESID 47 (I): CB 38.000 38.000 37.583 0.417 RESID 47 (I): H 8.970 8.970 8.150 0.820 RESID 48 (D): N 123.700 123.700 120.603 3.097 RESID 48 (D): HA 4.370 4.370 4.229 0.141 RESID 48 (D): C 180.200 180.200 178.477 1.723 RESID 48 (D): CA 57.700 57.700 58.034 -0.334 RESID 48 (D): CB 40.300 40.300 40.657 -0.357 RESID 48 (D): H 8.960 8.960 8.219 0.741 RESID 49 (K): N 117.500 117.500 117.723 -0.223 RESID 49 (K): HA 4.020 4.020 4.063 -0.043 RESID 49 (K): C 178.800 178.800 178.933 -0.133 RESID 49 (K): CA 58.600 58.600 57.524 1.076 RESID 49 (K): CB 32.600 32.600 31.806 0.794 RESID 49 (K): H 7.600 7.600 7.493 0.107 RESID 50 (A): N 120.900 120.900 121.837 -0.937 RESID 50 (A): HA 4.030 4.030 4.093 -0.063 RESID 50 (A): C 179.400 179.400 178.948 0.452 RESID 50 (A): CA 54.600 54.600 54.459 0.141 RESID 50 (A): CB 19.100 19.100 18.630 0.470 RESID 50 (A): H 8.150 8.150 7.690 0.460 RESID 51 (F): N 111.500 111.500 115.323 -3.823 RESID 51 (F): HA 4.540 4.540 4.442 0.098 RESID 51 (F): C 176.200 176.200 176.128 0.072 RESID 51 (F): CA 58.400 58.400 58.302 0.098 RESID 51 (F): CB 40.500 40.500 40.104 0.396 RESID 51 (F): H 8.630 8.630 8.047 0.583 RESID 52 (G): N 111.900 111.900 108.306 3.594 RESID 52 (G): C 174.900 174.900 173.950 0.950 RESID 52 (G): CA 47.500 47.500 45.750 1.750 RESID 52 (G): H 8.160 8.160 7.726 0.434 RESID 53 (I): N 110.700 110.700 112.694 -1.994 RESID 53 (I): HA 4.670 4.670 4.527 0.143 RESID 53 (I): C 173.500 173.500 173.650 -0.150 RESID 53 (I): CA 58.600 58.600 58.570 0.030 RESID 53 (I): CB 42.900 42.900 41.131 1.769 RESID 53 (I): H 7.460 7.460 7.917 -0.457 RESID 54 (K): N 119.700 119.700 122.917 -3.217 RESID 54 (K): HA 4.610 4.610 4.641 -0.031 RESID 54 (K): C 175.900 175.900 175.907 -0.007 RESID 54 (K): CA 53.300 53.300 54.739 -1.439 RESID 54 (K): CB 33.000 33.000 33.213 -0.213 RESID 54 (K): H 7.970 7.970 8.295 -0.325 RESID 55 (L): N 130.500 130.500 128.334 2.166 RESID 55 (L): HA 3.850 3.850 4.314 -0.464 RESID 55 (L): C 177.200 177.200 176.156 1.044 RESID 55 (L): CA 53.300 53.300 52.584 0.716 RESID 55 (L): CB 42.000 42.000 41.629 0.371 RESID 55 (L): H 10.560 10.560 8.436 2.124 RESID 56 (P): HA 4.600 4.600 4.232 0.368 RESID 56 (P): C 174.600 174.600 176.132 -1.532 RESID 56 (P): CA 61.500 61.500 61.891 -0.391 RESID 56 (P): CB 27.400 27.400 29.954 -2.554 RESID 57 (L): N 121.500 121.500 122.206 -0.706 RESID 57 (L): HA 3.410 3.410 3.694 -0.284 RESID 57 (L): C 179.100 179.100 177.693 1.407 RESID 57 (L): CA 58.200 58.200 58.043 0.157 RESID 57 (L): CB 42.100 42.100 41.777 0.323 RESID 57 (L): H 7.470 7.470 7.611 -0.141 RESID 58 (E): N 119.100 119.100 117.942 1.158 RESID 58 (E): HA 3.980 3.980 3.928 0.052 RESID 58 (E): C 178.500 178.500 178.302 0.198 RESID 58 (E): CA 59.900 59.900 59.363 0.537 RESID 58 (E): CB 28.700 28.700 28.460 0.240 RESID 58 (E): H 8.840 8.840 8.601 0.239 RESID 59 (K): N 121.900 121.900 121.246 0.654 RESID 59 (K): HA 4.100 4.100 4.147 -0.047 RESID 59 (K): C 178.700 178.700 178.490 0.210 RESID 59 (K): CA 58.900 58.900 58.527 0.373 RESID 59 (K): CB 32.200 32.200 31.785 0.415 RESID 59 (K): H 7.420 7.420 7.924 -0.504 RESID 60 (W): N 119.900 119.900 118.799 1.101 RESID 60 (W): HA 4.200 4.200 4.050 0.150 RESID 60 (W): C 178.300 178.300 179.056 -0.756 RESID 60 (W): CA 57.700 57.700 58.705 -1.005 RESID 60 (W): CB 28.600 28.600 28.265 0.335 RESID 60 (W): H 8.120 8.120 8.170 -0.050 RESID 61 (T): N 113.100 113.100 116.376 -3.276 RESID 61 (T): HA 3.870 3.870 4.056 -0.186 RESID 61 (T): C 176.300 176.300 176.644 -0.344 RESID 61 (T): CA 67.100 67.100 67.124 -0.024 RESID 61 (T): CB 68.900 68.900 68.571 0.329 RESID 61 (T): H 8.430 8.430 8.131 0.299 RESID 62 (Q): N 122.300 122.300 121.330 0.970 RESID 62 (Q): HA 4.040 4.040 4.030 0.010 RESID 62 (Q): C 177.900 177.900 178.275 -0.375 RESID 62 (Q): CA 59.000 59.000 59.303 -0.303 RESID 62 (Q): CB 28.100 28.100 28.589 -0.489 RESID 62 (Q): H 7.820 7.820 7.662 0.158 RESID 63 (E): N 119.000 119.000 119.119 -0.119 RESID 63 (E): HA 4.070 4.070 4.161 -0.091 RESID 63 (E): C 180.000 180.000 179.713 0.287 RESID 63 (E): CA 60.200 60.200 59.343 0.857 RESID 63 (E): CB 30.400 30.400 29.645 0.755 RESID 63 (E): H 8.420 8.420 8.175 0.245 RESID 64 (V): N 119.600 119.600 120.277 -0.677 RESID 64 (V): HA 4.120 4.120 4.107 0.013 RESID 64 (V): C 180.600 180.600 179.014 1.586 RESID 64 (V): CA 65.400 65.400 66.001 -0.601 RESID 64 (V): CB 31.900 31.900 31.852 0.048 RESID 64 (V): H 8.160 8.160 8.022 0.138 RESID 65 (N): N 121.600 121.600 118.878 2.722 RESID 65 (N): HA 4.510 4.510 4.561 -0.051 RESID 65 (N): C 177.300 177.300 176.500 0.800 RESID 65 (N): CA 56.300 56.300 56.086 0.214 RESID 65 (N): CB 38.100 38.100 38.583 -0.483 RESID 65 (N): H 8.510 8.510 8.161 0.349 RESID 66 (D): N 117.800 117.800 118.102 -0.302 RESID 66 (D): HA 4.740 4.740 4.839 -0.099 RESID 66 (D): C 177.000 177.000 176.179 0.821 RESID 66 (D): CA 54.800 54.800 53.370 1.430 RESID 66 (D): CB 41.300 41.300 41.368 -0.068 RESID 66 (D): H 8.460 8.460 8.130 0.330 RESID 67 (G): N 108.600 108.600 108.268 0.332 RESID 67 (G): C 174.800 174.800 175.638 -0.838 RESID 67 (G): CA 46.000 46.000 46.501 -0.501 RESID 67 (G): H 8.100 8.100 7.683 0.417 RESID 68 (K): N 118.800 118.800 117.967 0.833 RESID 68 (K): HA 4.310 4.310 4.227 0.083 RESID 68 (K): C 175.100 175.100 176.223 -1.123 RESID 68 (K): CA 56.400 56.400 56.565 -0.165 RESID 68 (K): CB 33.500 33.500 32.909 0.591 RESID 68 (K): H 8.410 8.410 8.284 0.126 RESID 69 (A): N 120.400 120.400 119.855 0.545 RESID 69 (A): HA 4.610 4.610 4.747 -0.137 RESID 69 (A): C 175.900 175.900 175.576 0.324 RESID 69 (A): CA 50.500 50.500 51.102 -0.602 RESID 69 (A): CB 24.000 24.000 21.688 2.312 RESID 69 (A): H 7.510 7.510 7.706 -0.196 RESID 70 (T): N 109.800 109.800 111.549 -1.749 RESID 70 (T): HA 4.750 4.750 4.801 -0.051 RESID 70 (T): C 175.600 175.600 175.473 0.127 RESID 70 (T): CA 59.600 59.600 59.457 0.143 RESID 70 (T): CB 70.700 70.700 71.906 -1.206 RESID 70 (T): H 7.960 7.960 8.462 -0.502 RESID 71 (T): N 111.400 111.400 114.842 -3.442 RESID 71 (T): HA 4.110 4.110 4.240 -0.130 RESID 71 (T): C 177.500 177.500 176.291 1.209 RESID 71 (T): CA 65.100 65.100 66.216 -1.115 RESID 71 (T): CB 68.900 68.900 68.696 0.204 RESID 71 (T): H 9.000 9.000 8.639 0.361 RESID 72 (E): N 122.100 122.100 121.838 0.262 RESID 72 (E): HA 3.860 3.860 4.035 -0.175 RESID 72 (E): C 177.500 177.500 178.975 -1.475 RESID 72 (E): CA 59.900 59.900 59.529 0.371 RESID 72 (E): CB 29.000 29.000 27.816 1.184 RESID 72 (E): H 8.820 8.820 9.094 -0.274 RESID 73 (Q): N 116.800 116.800 118.066 -1.266 RESID 73 (Q): HA 3.630 3.630 3.739 -0.109 RESID 73 (Q): C 174.000 174.000 177.810 -3.810 RESID 73 (Q): CA 58.000 58.000 58.120 -0.120 RESID 73 (Q): CB 28.600 28.600 28.286 0.314 RESID 73 (Q): H 7.300 7.300 7.627 -0.327 RESID 74 (Y): N 112.700 112.700 114.326 -1.626 RESID 74 (Y): HA 4.080 4.080 3.897 0.183 RESID 74 (Y): C 173.900 173.900 175.909 -2.009 RESID 74 (Y): CA 56.800 56.800 57.630 -0.831 RESID 74 (Y): CB 40.300 40.300 38.897 1.403 RESID 74 (Y): H 6.310 6.310 7.333 -1.023 RESID 75 (F): N 107.900 107.900 116.181 -8.281 RESID 75 (F): HA 4.660 4.660 4.583 0.077 RESID 75 (F): C 177.900 177.900 173.951 3.949 RESID 75 (F): CA 57.400 57.400 56.915 0.485 RESID 75 (F): CB 39.700 39.700 38.761 0.939 RESID 75 (F): H 7.760 7.760 7.781 -0.021 RESID 76 (V): N 120.700 120.700 120.248 0.452 RESID 76 (V): HA 4.770 4.770 4.578 0.192 RESID 76 (V): C 180.000 180.000 176.605 3.395 RESID 76 (V): CA 62.900 62.900 60.704 2.196 RESID 76 (V): CB 31.200 31.200 33.712 -2.512 RESID 76 (V): H 7.010 7.010 7.592 -0.582 RESID 77 (L): N 131.600 131.600 128.412 3.188 RESID 77 (L): HA 4.030 4.030 4.058 -0.028 RESID 77 (L): C 179.000 179.000 179.169 -0.169 RESID 77 (L): CA 59.100 59.100 58.892 0.208 RESID 77 (L): CB 41.000 41.000 40.911 0.089 RESID 77 (L): H 8.880 8.880 8.755 0.125 RESID 78 (K): N 116.600 116.600 118.808 -2.208 RESID 78 (K): HA 4.210 4.210 3.922 0.288 RESID 78 (K): C 178.000 178.000 178.819 -0.819 RESID 78 (K): CA 59.100 59.100 59.247 -0.147 RESID 78 (K): CB 31.100 31.100 31.667 -0.567 RESID 78 (K): H 9.540 9.540 8.432 1.108 RESID 79 (N): N 121.400 121.400 119.274 2.126 RESID 79 (N): HA 4.650 4.650 4.502 0.148 RESID 79 (N): C 176.200 176.200 177.512 -1.312 RESID 79 (N): CA 54.600 54.600 55.223 -0.623 RESID 79 (N): CB 37.200 37.200 38.099 -0.899 RESID 79 (N): H 7.350 7.350 7.749 -0.399 RESID 80 (L): N 124.300 124.300 123.199 1.101 RESID 80 (L): HA 4.030 4.030 4.167 -0.137 RESID 80 (L): C 178.700 178.700 177.942 0.758 RESID 80 (L): CA 58.800 58.800 57.803 0.997 RESID 80 (L): CB 40.800 40.800 41.654 -0.854 RESID 80 (L): H 8.260 8.260 8.570 -0.310 RESID 81 (A): N 118.100 118.100 120.475 -2.375 RESID 81 (A): HA 3.870 3.870 3.881 -0.011 RESID 81 (A): C 177.600 177.600 179.118 -1.518 RESID 81 (A): CA 55.200 55.200 54.947 0.253 RESID 81 (A): CB 17.300 17.300 17.991 -0.691 RESID 81 (A): H 8.580 8.580 8.006 0.574 RESID 82 (A): N 119.700 119.700 121.550 -1.850 RESID 82 (A): HA 4.210 4.210 4.023 0.187 RESID 82 (A): C 180.700 180.700 179.693 1.007 RESID 82 (A): CA 55.400 55.400 54.992 0.408 RESID 82 (A): CB 17.900 17.900 18.182 -0.282 RESID 82 (A): H 7.230 7.230 7.629 -0.399 RESID 83 (R): N 118.300 118.300 118.747 -0.447 RESID 83 (R): HA 4.340 4.340 4.314 0.026 RESID 83 (R): C 180.500 180.500 179.424 1.076 RESID 83 (R): CA 58.500 58.500 58.243 0.257 RESID 83 (R): CB 31.900 31.900 29.655 2.245 RESID 83 (R): H 8.520 8.520 7.859 0.661 RESID 84 (I): N 121.300 121.300 120.076 1.224 RESID 84 (I): HA 3.380 3.380 3.603 -0.223 RESID 84 (I): C 177.300 177.300 177.834 -0.534 RESID 84 (I): CA 66.200 66.200 65.556 0.644 RESID 84 (I): CB 37.700 37.700 37.364 0.336 RESID 84 (I): H 8.350 8.350 8.192 0.158 RESID 85 (D): N 120.200 120.200 119.547 0.653 RESID 85 (D): HA 4.410 4.410 4.350 0.060 RESID 85 (D): C 180.200 180.200 178.607 1.593 RESID 85 (D): CA 58.000 58.000 57.509 0.491 RESID 85 (D): CB 39.500 39.500 40.917 -1.417 RESID 85 (D): H 8.330 8.330 7.946 0.384 RESID 86 (E): N 121.100 121.100 119.967 1.133 RESID 86 (E): HA 4.120 4.120 4.103 0.017 RESID 86 (E): C 179.800 179.800 179.427 0.373 RESID 86 (E): CA 59.300 59.300 59.240 0.059 RESID 86 (E): CB 29.500 29.500 29.753 -0.253 RESID 86 (E): H 8.060 8.060 8.019 0.041 RESID 87 (L): N 122.700 122.700 120.305 2.395 RESID 87 (L): HA 4.200 4.200 4.081 0.119 RESID 87 (L): C 180.500 180.500 179.052 1.448 RESID 87 (L): CA 58.200 58.200 57.924 0.276 RESID 87 (L): CB 42.100 42.100 41.886 0.214 RESID 87 (L): H 8.090 8.090 7.904 0.186 RESID 88 (V): N 122.800 122.800 118.687 4.113 RESID 88 (V): HA 3.540 3.540 3.700 -0.160 RESID 88 (V): C 179.200 179.200 178.221 0.979 RESID 88 (V): CA 66.800 66.800 66.228 0.572 RESID 88 (V): CB 32.300 32.300 31.628 0.672 RESID 88 (V): H 9.030 9.030 8.075 0.955 RESID 89 (A): N 123.000 123.000 122.513 0.487 RESID 89 (A): HA 4.220 4.220 4.610 -0.390 RESID 89 (A): C 180.000 180.000 180.108 -0.108 RESID 89 (A): CA 54.700 54.700 54.764 -0.064 RESID 89 (A): CB 18.000 18.000 18.504 -0.504 RESID 89 (A): H 8.180 8.180 8.057 0.123 RESID 90 (A): N 120.100 120.100 121.523 -1.423 RESID 90 (A): HA 4.270 4.270 4.166 0.104 RESID 90 (A): C 179.200 179.200 179.273 -0.073 RESID 90 (A): CA 53.900 53.900 54.802 -0.902 RESID 90 (A): CB 18.500 18.500 18.629 -0.129 RESID 90 (A): H 7.850 7.850 7.917 -0.067 RESID 91 (K): N 119.000 119.000 117.051 1.949 RESID 91 (K): HA 4.190 4.190 4.309 -0.119 RESID 91 (K): C 178.400 178.400 178.514 -0.114 RESID 91 (K): CA 58.500 58.500 57.939 0.561 RESID 91 (K): CB 32.400 32.400 32.543 -0.143 RESID 91 (K): H 7.680 7.680 7.933 -0.253 RESID 92 (G): N 107.100 107.100 107.541 -0.441 RESID 92 (G): C 174.700 174.700 174.933 -0.233 RESID 92 (G): CA 46.000 46.000 46.347 -0.347 RESID 92 (G): H 8.100 8.100 7.800 0.300 RESID 93 (A): N 123.200 123.200 122.079 1.121 RESID 93 (A): HA 4.300 4.300 4.441 -0.141 RESID 93 (A): C 178.300 178.300 178.129 0.171 RESID 93 (A): CA 53.100 53.100 53.138 -0.038 RESID 93 (A): CB 19.000 19.000 18.422 0.578 RESID 93 (A): H 7.900 7.900 8.087 -0.187 RESID 94 (L): N 119.800 119.800 118.383 1.417 RESID 94 (L): HA 4.270 4.270 4.162 0.108 RESID 94 (L): C 177.900 177.900 177.696 0.204 RESID 94 (L): CA 55.900 55.900 57.335 -1.435 RESID 94 (L): CB 42.300 42.300 42.671 -0.371 RESID 94 (L): H 7.940 7.940 7.222 0.718 RESID 95 (E): N 119.900 119.900 112.448 7.452 RESID 95 (E): HA 4.190 4.190 4.261 -0.071 RESID 95 (E): C 176.500 176.500 176.952 -0.452 RESID 95 (E): CA 56.900 56.900 56.509 0.391 RESID 95 (E): CB 30.200 30.200 29.707 0.492 RESID 95 (E): H 8.100 8.100 8.203 -0.103 RESID 96 (H): N 118.900 118.900 119.312 -0.412 RESID 96 (H): CA 56.300 56.300 55.667 0.633 RESID 96 (H): CB 30.300 30.300 31.176 -0.876 RESID 96 (H): H 8.190 8.190 7.962 0.228 N HA C CA CB H RESID 3 (S): 0.091 0.099 -0.747 0.834 -0.523 1.075 RESID 4 (T): 3.048 -0.065 -0.529 0.305 -1.296 0.047 RESID 5 (F): -1.327 -0.436 ----- 1.853 -0.141 0.891 RESID 6 (D): 0.442 0.055 1.080 0.197 -0.049 0.236 RESID 7 (R): 0.034 0.077 0.405 -0.220 0.701 -0.030 RESID 8 (V): 0.593 -0.200 -0.849 0.292 -0.054 0.775 RESID 9 (A): 1.089 -0.191 -0.517 0.291 -0.635 0.668 RESID 10 (T): -1.495 -0.237 -1.059 0.205 0.260 0.218 RESID 11 (I): -0.820 0.007 1.089 0.094 0.891 -0.332 RESID 12 (I): 2.794 -0.142 -1.091 1.468 0.461 0.691 RESID 13 (A): 0.083 0.245 0.605 0.600 0.507 0.474 RESID 14 (E): -3.340 0.123 0.398 -0.318 0.245 -0.016 RESID 15 (T): 0.696 -0.153 0.439 0.520 0.213 0.516 RESID 16 (C): -4.342 0.021 -0.097 0.419 0.666 0.108 RESID 17 (D): -0.771 0.066 -0.108 -0.430 0.467 -0.233 RESID 18 (I): 4.903 -0.116 0.807 0.128 1.067 -0.277 RESID 19 (P): ----- -0.341 2.213 0.290 -0.393 ----- RESID 20 (R): 3.451 -0.115 0.231 0.423 0.219 0.343 RESID 21 (E): 0.191 0.130 -0.092 0.157 -0.413 1.445 RESID 22 (T): -0.566 0.013 -1.760 -0.213 0.653 0.081 RESID 23 (I): -3.054 -0.177 -1.051 1.512 0.363 0.223 RESID 24 (T): -1.109 0.354 -0.133 0.228 0.563 0.342 RESID 25 (P): ----- -0.261 -0.800 0.197 0.578 ----- RESID 26 (E): -3.839 -0.101 0.570 1.014 0.926 -0.531 RESID 27 (S): 1.121 -0.070 -1.863 2.587 0.155 0.698 RESID 28 (H): -0.500 -0.111 2.365 0.170 1.822 1.784 RESID 29 (A): -1.775 -0.093 -2.512 0.311 -0.197 0.648 RESID 30 (I): -2.157 -0.131 ----- 1.039 1.293 0.557 RESID 31 (D): 1.574 -0.268 -0.399 0.808 -1.580 0.288 RESID 32 (D): -5.113 0.447 -0.557 0.165 0.479 0.589 RESID 33 (L): -4.354 0.079 -0.463 -0.509 -1.460 -0.818 RESID 34 (G): -0.052 ----- -0.380 1.298 ----- -0.763 RESID 35 (I): 0.583 0.047 -0.448 0.252 -0.499 0.265 RESID 36 (D): -1.333 0.239 -0.192 -1.651 -0.471 0.038 RESID 37 (S): -4.000 -0.255 0.616 0.955 -0.321 -0.385 RESID 38 (L): 4.004 -0.056 2.127 -0.459 -0.384 -0.021 RESID 39 (D): 0.571 0.011 0.455 -0.861 0.300 0.933 RESID 40 (F): -2.543 -0.307 0.393 1.280 -0.996 0.170 RESID 41 (L): -1.910 0.072 1.216 -0.245 -0.366 -0.260 RESID 42 (D): 0.558 0.235 0.742 0.082 -0.200 -0.187 RESID 43 (I): 1.789 -0.214 -0.788 0.130 0.119 0.054 RESID 44 (A): 0.577 -0.095 -0.962 0.937 0.400 1.143 RESID 45 (F): -2.576 0.480 1.598 -0.948 -0.459 -0.072 RESID 46 (A): -0.853 0.062 1.705 0.078 0.949 -0.119 RESID 47 (I): 3.489 0.059 -0.480 0.278 0.417 0.820 RESID 48 (D): 3.097 0.141 1.723 -0.334 -0.357 0.741 RESID 49 (K): -0.223 -0.043 -0.133 1.076 0.794 0.107 RESID 50 (A): -0.937 -0.063 0.452 0.141 0.470 0.460 RESID 51 (F): -3.823 0.098 0.072 0.098 0.396 0.583 RESID 52 (G): 3.594 ----- 0.950 1.750 ----- 0.434 RESID 53 (I): -1.994 0.143 -0.150 0.030 1.769 -0.457 RESID 54 (K): -3.217 -0.031 -0.007 -1.439 -0.213 -0.325 RESID 55 (L): 2.166 -0.464 1.044 0.716 0.371 2.124 RESID 56 (P): ----- 0.368 -1.532 -0.391 -2.554 ----- RESID 57 (L): -0.706 -0.284 1.407 0.157 0.323 -0.141 RESID 58 (E): 1.158 0.052 0.198 0.537 0.240 0.239 RESID 59 (K): 0.654 -0.047 0.210 0.373 0.415 -0.504 RESID 60 (W): 1.101 0.150 -0.756 -1.005 0.335 -0.050 RESID 61 (T): -3.276 -0.186 -0.344 -0.024 0.329 0.299 RESID 62 (Q): 0.970 0.010 -0.375 -0.303 -0.489 0.158 RESID 63 (E): -0.119 -0.091 0.287 0.857 0.755 0.245 RESID 64 (V): -0.677 0.013 1.586 -0.601 0.048 0.138 RESID 65 (N): 2.722 -0.051 0.800 0.214 -0.483 0.349 RESID 66 (D): -0.302 -0.099 0.821 1.430 -0.068 0.330 RESID 67 (G): 0.332 ----- -0.838 -0.501 ----- 0.417 RESID 68 (K): 0.833 0.083 -1.123 -0.165 0.591 0.126 RESID 69 (A): 0.545 -0.137 0.324 -0.602 2.312 -0.196 RESID 70 (T): -1.749 -0.051 0.127 0.143 -1.206 -0.502 RESID 71 (T): -3.442 -0.130 1.209 -1.115 0.204 0.361 RESID 72 (E): 0.262 -0.175 -1.475 0.371 1.184 -0.274 RESID 73 (Q): -1.266 -0.109 -3.810 -0.120 0.314 -0.327 RESID 74 (Y): -1.626 0.183 -2.009 -0.831 1.403 -1.023 RESID 75 (F): -8.281 0.077 3.949 0.485 0.939 -0.021 RESID 76 (V): 0.452 0.192 3.395 2.196 -2.512 -0.582 RESID 77 (L): 3.188 -0.028 -0.169 0.208 0.089 0.125 RESID 78 (K): -2.208 0.288 -0.819 -0.147 -0.567 1.108 RESID 79 (N): 2.126 0.148 -1.312 -0.623 -0.899 -0.399 RESID 80 (L): 1.101 -0.137 0.758 0.997 -0.854 -0.310 RESID 81 (A): -2.375 -0.011 -1.518 0.253 -0.691 0.574 RESID 82 (A): -1.850 0.187 1.007 0.408 -0.282 -0.399 RESID 83 (R): -0.447 0.026 1.076 0.257 2.245 0.661 RESID 84 (I): 1.224 -0.223 -0.534 0.644 0.336 0.158 RESID 85 (D): 0.653 0.060 1.593 0.491 -1.417 0.384 RESID 86 (E): 1.133 0.017 0.373 0.059 -0.253 0.041 RESID 87 (L): 2.395 0.119 1.448 0.276 0.214 0.186 RESID 88 (V): 4.113 -0.160 0.979 0.572 0.672 0.955 RESID 89 (A): 0.487 -0.390 -0.108 -0.064 -0.504 0.123 RESID 90 (A): -1.423 0.104 -0.073 -0.902 -0.129 -0.067 RESID 91 (K): 1.949 -0.119 -0.114 0.561 -0.143 -0.253 RESID 92 (G): -0.441 ----- -0.233 -0.347 ----- 0.300 RESID 93 (A): 1.121 -0.141 0.171 -0.038 0.578 -0.187 RESID 94 (L): 1.417 0.108 0.204 -1.435 -0.371 0.718 RESID 95 (E): 7.452 -0.071 -0.452 0.391 0.492 -0.103 RESID 96 (H): -0.412 ----- ----- 0.633 -0.876 0.228 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 91 Average Difference: 0.118 +/- 2.427 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 98 Average Difference: -0.016 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 92 Average Difference: -0.098 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 0.775 ppm Count: 95 Average Difference: -0.227 +/- 0.745 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 91 Average Difference: -0.106 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 91 Average Difference: -0.205 +/- 0.536 ppm