For BMRB entry 19855: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 139.648 139.648 116.024 23.624 RESID 2 (S): C 174.804 174.804 174.213 0.591 RESID 2 (S): CB 63.961 63.961 64.773 -0.812 RESID 2 (S): H 8.157 8.157 8.206 -0.049 RESID 3 (T): N 137.305 137.305 119.577 17.728 RESID 3 (T): C 174.266 174.266 173.158 1.108 RESID 3 (T): CB 70.406 70.406 68.330 2.076 RESID 3 (T): H 7.531 7.531 8.413 -0.882 RESID 4 (A): N 137.305 137.305 130.113 7.192 RESID 4 (A): C 177.557 177.557 176.458 1.099 RESID 4 (A): CB 20.601 20.601 20.523 0.078 RESID 4 (A): H 6.807 6.807 8.082 -1.275 RESID 5 (M): N 137.109 137.109 121.342 15.767 RESID 5 (M): C 175.910 175.910 176.480 -0.570 RESID 5 (M): CB 33.199 33.199 31.078 2.121 RESID 5 (M): H 5.242 5.242 8.618 -3.376 RESID 6 (A): N 136.914 136.914 126.225 10.689 RESID 6 (A): C 177.841 177.841 176.809 1.032 RESID 6 (A): CB 21.187 21.187 16.811 4.376 RESID 6 (A): H 5.223 5.223 8.890 -3.667 RESID 7 (T): N 113.281 113.281 108.172 5.109 RESID 7 (T): C 174.783 174.783 174.290 0.493 RESID 7 (T): CB 69.234 69.234 67.182 2.052 RESID 7 (T): H 5.233 5.233 8.051 -2.818 RESID 8 (T): N 134.375 134.375 116.155 18.220 RESID 8 (T): C 176.149 176.149 174.767 1.382 RESID 8 (T): CB 70.113 70.113 69.610 0.503 RESID 8 (T): H 8.381 8.381 7.721 0.660 RESID 9 (M): N 132.812 132.812 124.730 8.082 RESID 9 (M): C 176.317 176.317 176.751 -0.434 RESID 9 (M): CB 32.320 32.320 33.063 -0.743 RESID 9 (M): H 5.252 5.252 8.332 -3.080 RESID 10 (E): N 139.844 139.844 124.490 15.354 RESID 10 (E): C 176.344 176.344 176.642 -0.298 RESID 10 (E): CB 30.269 30.269 29.825 0.444 RESID 10 (E): H 5.673 5.673 8.748 -3.075 RESID 11 (Q): N 134.961 134.961 118.879 16.082 RESID 11 (Q): C 175.611 175.611 175.554 0.057 RESID 11 (Q): CB 29.683 29.683 29.251 0.432 RESID 11 (Q): H 8.538 8.538 7.835 0.703 RESID 12 (E): N 117.969 117.969 120.929 -2.960 RESID 12 (E): C 175.333 175.333 176.098 -0.765 RESID 12 (E): CB 33.785 33.785 28.394 5.391 RESID 12 (E): H 5.193 5.193 8.758 -3.565 RESID 13 (I): N 90.234 90.234 118.892 -28.658 RESID 13 (I): C 175.997 175.997 176.381 -0.384 RESID 13 (I): CB 41.109 41.109 37.889 3.220 RESID 13 (I): H 6.817 6.817 7.806 -0.989 RESID 14 (C): N 90.625 90.625 121.599 -30.974 RESID 14 (C): C 177.200 177.200 175.780 1.420 RESID 14 (C): CB 33.492 33.492 29.765 3.728 RESID 14 (C): H 8.235 8.235 8.035 0.200 RESID 15 (A): N 91.016 91.016 128.747 -37.731 RESID 15 (A): C 177.920 177.920 178.469 -0.549 RESID 15 (A): CB 19.136 19.136 19.192 -0.056 RESID 15 (A): H 8.274 8.274 8.721 -0.447 RESID 16 (H): N 91.406 91.406 114.720 -23.314 RESID 16 (H): C 174.638 174.638 175.997 -1.359 RESID 16 (H): CB 28.511 28.511 30.581 -2.070 RESID 16 (H): H 8.411 8.411 8.261 0.150 RESID 17 (S): N 112.891 112.891 108.164 4.727 RESID 17 (S): C 172.992 172.992 173.788 -0.796 RESID 17 (S): CB 62.496 62.496 63.365 -0.869 RESID 17 (S): H 5.370 5.370 8.163 -2.793 RESID 18 (M): N 104.492 104.492 122.533 -18.041 RESID 18 (M): C 174.174 174.174 176.187 -2.013 RESID 18 (M): CB 37.007 37.007 34.148 2.858 RESID 18 (M): H 10.103 10.103 7.416 2.687 RESID 19 (T): N 104.297 104.297 114.007 -9.710 RESID 19 (T): C 174.626 174.626 174.539 0.087 RESID 19 (T): CB 70.406 70.406 69.541 0.865 RESID 19 (T): H 10.073 10.073 8.255 1.818 RESID 20 (F): N 104.297 104.297 122.973 -18.676 RESID 20 (F): C 177.239 177.239 177.486 -0.247 RESID 20 (F): CB 39.351 39.351 39.480 -0.129 RESID 20 (F): H 5.536 5.536 9.002 -3.466 RESID 21 (E): N 104.297 104.297 120.830 -16.533 RESID 21 (E): C 177.414 177.414 176.740 0.674 RESID 21 (E): CB 30.562 30.562 29.016 1.546 RESID 21 (E): H 5.418 5.418 9.018 -3.600 RESID 22 (E): N 104.102 104.102 117.038 -12.936 RESID 22 (E): C 175.998 175.998 176.345 -0.347 RESID 22 (E): CB 31.148 31.148 27.845 3.303 RESID 22 (E): H 5.233 5.233 8.312 -3.079 RESID 23 (C): N 104.102 104.102 119.437 -15.335 RESID 23 (C): CB 29.976 29.976 26.457 3.519 RESID 23 (C): H 4.988 4.988 7.370 -2.382 RESID 24 (P): C 177.793 177.793 178.229 -0.436 RESID 24 (P): CB 34.664 34.664 31.071 3.593 RESID 25 (K): N 102.539 102.539 118.633 -16.094 RESID 25 (K): C 178.891 178.891 179.078 -0.187 RESID 25 (K): CB 34.664 34.664 31.944 2.720 RESID 25 (K): H 8.069 8.069 7.780 0.289 RESID 26 (C): N 102.539 102.539 118.613 -16.074 RESID 26 (C): C 177.188 177.188 175.940 1.248 RESID 26 (C): CB 30.562 30.562 27.421 3.141 RESID 26 (C): H 5.184 5.184 7.718 -2.534 RESID 27 (S): N 113.867 113.867 113.994 -0.127 RESID 27 (S): H 5.438 5.438 7.433 -1.995 RESID 28 (A): N 123.437 123.437 123.543 -0.106 RESID 28 (A): C 178.400 178.400 177.246 1.154 RESID 28 (A): CB 17.379 17.379 19.785 -2.406 RESID 28 (A): H 5.673 5.673 7.330 -1.657 RESID 29 (L): N 101.758 101.758 122.918 -21.160 RESID 29 (L): C 177.715 177.715 177.944 -0.229 RESID 29 (L): CB 43.160 43.160 41.589 1.571 RESID 29 (L): H 7.971 7.971 8.353 -0.382 RESID 30 (Q): N 101.563 101.563 119.795 -18.232 RESID 30 (Q): C 175.829 175.829 176.797 -0.968 RESID 30 (Q): CB 30.562 30.562 28.313 2.249 RESID 30 (Q): H 7.892 7.892 8.337 -0.445 RESID 31 (Y): N 100.977 100.977 114.428 -13.451 RESID 31 (Y): C 176.074 176.074 177.178 -1.104 RESID 31 (Y): CB 41.402 41.402 37.641 3.761 RESID 31 (Y): H 8.117 8.117 8.157 -0.040 RESID 32 (R): N 100.391 100.391 118.241 -17.850 RESID 32 (R): C 175.924 175.924 176.326 -0.402 RESID 32 (R): CB 31.441 31.441 29.913 1.528 RESID 32 (R): H 7.961 7.961 6.875 1.086 RESID 33 (N): N 100.391 100.391 115.999 -15.608 RESID 33 (N): C 175.488 175.488 175.994 -0.506 RESID 33 (N): CB 38.472 38.472 38.918 -0.446 RESID 33 (N): H 5.301 5.301 7.509 -2.208 RESID 34 (G): N 100.195 100.195 107.548 -7.353 RESID 34 (G): C 173.894 173.894 173.345 0.549 RESID 34 (G): H 8.303 8.303 8.617 -0.314 RESID 35 (F): N 100.195 100.195 120.637 -20.442 RESID 35 (F): C 175.393 175.393 175.717 -0.324 RESID 35 (F): CB 42.281 42.281 41.341 0.940 RESID 35 (F): H 7.746 7.746 7.650 0.096 RESID 36 (Y): N 100.195 100.195 122.861 -22.666 RESID 36 (Y): C 175.157 175.157 174.701 0.456 RESID 36 (Y): CB 42.867 42.867 37.811 5.056 RESID 36 (Y): H 5.448 5.448 7.906 -2.458 RESID 37 (L): N 100.195 100.195 120.088 -19.893 RESID 37 (L): C 176.500 176.500 177.354 -0.854 RESID 37 (L): CB 46.675 46.675 43.800 2.875 RESID 37 (L): H 5.242 5.242 7.027 -1.785 RESID 38 (L): N 100.000 100.000 125.519 -25.519 RESID 38 (L): C 176.636 176.636 178.547 -1.911 RESID 38 (L): CB 49.605 49.605 41.945 7.660 RESID 38 (L): H 8.333 8.333 8.976 -0.643 RESID 39 (K): N 99.609 99.609 115.142 -15.533 RESID 39 (K): C 175.954 175.954 176.740 -0.786 RESID 39 (K): CB 39.937 39.937 32.145 7.792 RESID 39 (K): H 8.372 8.372 8.024 0.348 RESID 40 (Y): N 99.609 99.609 121.608 -21.999 RESID 40 (Y): CB 44.332 44.332 39.369 4.963 RESID 40 (Y): H 8.137 8.137 7.424 0.713 RESID 41 (D): N 99.023 99.023 127.254 -28.231 RESID 41 (D): C 176.291 176.291 174.789 1.502 RESID 41 (D): CB 51.949 51.949 40.815 11.134 RESID 41 (D): H 8.254 8.254 7.453 0.801 RESID 42 (E): N 120.703 120.703 124.127 -3.424 RESID 42 (E): C 176.561 176.561 175.416 1.145 RESID 42 (E): CB 30.562 30.562 31.512 -0.950 RESID 42 (E): H 13.877 13.877 7.846 6.031 RESID 43 (E): N 98.828 98.828 120.347 -21.519 RESID 43 (E): C 176.291 176.291 176.243 0.048 RESID 43 (E): CB 37.300 37.300 29.940 7.360 RESID 43 (E): H 7.716 7.716 8.522 -0.806 RESID 44 (W): N 98.828 98.828 118.485 -19.657 RESID 44 (W): C 179.291 179.291 175.898 3.393 RESID 44 (W): CB 34.664 34.664 29.531 5.133 RESID 44 (W): H 5.497 5.497 7.455 -1.958 RESID 45 (Y): N 98.633 98.633 121.871 -23.238 RESID 45 (Y): CB 45.504 45.504 37.856 7.648 RESID 45 (Y): H 8.597 8.597 8.890 -0.293 RESID 46 (P): C 176.789 176.789 176.592 0.197 RESID 46 (P): CB 33.492 33.492 32.094 1.398 RESID 47 (E): N 98.438 98.438 119.082 -20.644 RESID 47 (E): CB 27.047 27.047 30.129 -3.082 RESID 47 (E): H 8.235 8.235 8.013 0.222 RESID 48 (E): N 97.656 97.656 124.776 -27.120 RESID 48 (E): H 8.391 8.391 8.243 0.148 RESID 49 (L): N 97.656 97.656 126.693 -29.037 RESID 49 (L): C 176.939 176.939 177.654 -0.715 RESID 49 (L): CB 43.160 43.160 42.068 1.092 RESID 49 (L): H 8.215 8.215 8.766 -0.551 RESID 50 (L): N 97.266 97.266 117.320 -20.054 RESID 50 (L): C 177.384 177.384 176.984 0.400 RESID 50 (L): CB 43.160 43.160 41.727 1.433 RESID 50 (L): H 8.000 8.000 7.998 0.002 RESID 51 (T): N 114.062 114.062 107.655 6.407 RESID 51 (T): C 174.158 174.158 173.738 0.420 RESID 51 (T): CB 73.922 73.922 68.224 5.698 RESID 51 (T): H 5.184 5.184 7.660 -2.476 RESID 52 (D): N 97.070 97.070 126.025 -28.955 RESID 52 (D): C 176.584 176.584 177.111 -0.527 RESID 52 (D): CB 41.402 41.402 40.761 0.641 RESID 52 (D): H 8.108 8.108 7.890 0.218 RESID 53 (G): N 97.070 97.070 112.656 -15.586 RESID 53 (G): C 174.215 174.215 174.878 -0.663 RESID 53 (G): H 7.990 7.990 8.997 -1.007 RESID 54 (E): N 96.680 96.680 120.342 -23.662 RESID 54 (E): C 175.982 175.982 177.207 -1.225 RESID 54 (E): CB 30.269 30.269 29.610 0.659 RESID 54 (E): H 7.726 7.726 8.318 -0.592 RESID 55 (D): N 96.484 96.484 118.420 -21.936 RESID 55 (D): C 175.857 175.857 176.171 -0.314 RESID 55 (D): CB 46.968 46.968 40.975 5.993 RESID 55 (D): H 8.440 8.440 8.238 0.202 RESID 56 (D): N 96.484 96.484 116.494 -20.010 RESID 56 (D): C 175.795 175.795 175.612 0.183 RESID 56 (D): CB 40.816 40.816 40.166 0.650 RESID 56 (D): H 7.756 7.756 8.696 -0.940 RESID 57 (V): N 96.094 96.094 116.120 -20.026 RESID 57 (V): C 175.567 175.567 176.984 -1.417 RESID 57 (V): CB 33.199 33.199 32.776 0.423 RESID 57 (V): H 8.274 8.274 8.066 0.208 RESID 58 (F): N 96.094 96.094 116.849 -20.755 RESID 58 (F): C 174.537 174.537 176.528 -1.991 RESID 58 (F): CB 41.109 41.109 38.010 3.099 RESID 58 (F): H 5.262 5.262 8.313 -3.051 RESID 59 (D): N 95.898 95.898 119.939 -24.041 RESID 59 (D): CB 42.281 42.281 38.203 4.078 RESID 59 (D): H 8.411 8.411 7.903 0.508 RESID 60 (P): C 176.830 176.830 176.782 0.048 RESID 60 (P): CB 33.199 33.199 32.275 0.924 RESID 61 (D): N 95.508 95.508 118.408 -22.900 RESID 61 (D): C 176.348 176.348 174.730 1.618 RESID 61 (D): CB 39.644 39.644 39.442 0.202 RESID 61 (D): H 8.147 8.147 8.138 0.009 RESID 62 (L): N 95.313 95.313 120.453 -25.140 RESID 62 (L): C 177.087 177.087 175.146 1.941 RESID 62 (L): CB 43.746 43.746 43.690 0.056 RESID 62 (L): H 8.333 8.333 7.591 0.742 RESID 63 (D): N 95.313 95.313 127.055 -31.742 RESID 63 (D): C 176.075 176.075 174.864 1.211 RESID 63 (D): CB 41.988 41.988 42.055 -0.067 RESID 63 (D): H 8.127 8.127 8.612 -0.485 RESID 64 (M): N 95.313 95.313 124.085 -28.772 RESID 64 (M): CB 36.422 36.422 34.647 1.775 RESID 64 (M): H 5.575 5.575 8.687 -3.112 RESID 65 (E): N 95.117 95.117 127.189 -32.072 RESID 65 (E): C 176.208 176.208 177.808 -1.600 RESID 65 (E): CB 32.027 32.027 29.259 2.768 RESID 65 (E): H 8.225 8.225 9.027 -0.802 RESID 66 (V): N 95.117 95.117 117.646 -22.529 RESID 66 (V): C 175.656 175.656 177.134 -1.478 RESID 66 (V): CB 33.785 33.785 31.423 2.362 RESID 66 (V): H 8.010 8.010 8.108 -0.098 RESID 67 (V): N 94.922 94.922 116.506 -21.584 RESID 67 (V): C 175.643 175.643 177.335 -1.692 RESID 67 (V): CB 34.078 34.078 31.953 2.125 RESID 67 (V): H 8.000 8.000 7.469 0.531 RESID 68 (F): N 94.531 94.531 116.322 -21.791 RESID 68 (F): C 175.499 175.499 176.764 -1.265 RESID 68 (F): CB 40.230 40.230 39.015 1.215 RESID 68 (F): H 7.912 7.912 7.424 0.488 RESID 69 (E): N 94.141 94.141 121.882 -27.741 RESID 69 (E): C 176.182 176.182 176.758 -0.576 RESID 69 (E): CB 29.976 29.976 27.943 2.033 RESID 69 (E): H 8.323 8.323 7.771 0.552 RESID 70 (T): N 93.750 93.750 115.452 -21.702 RESID 70 (T): C 173.695 173.695 175.113 -1.418 RESID 70 (T): CB 69.820 69.820 69.453 0.367 RESID 70 (T): H 8.284 8.284 8.249 0.035 N HA C CA CB H RESID 3 (T): 17.728 ----- 1.108 ----- 2.076 -0.882 RESID 4 (A): 7.192 ----- 1.099 ----- 0.078 -1.275 RESID 5 (M): 15.767 ----- -0.570 ----- 2.121 -3.376 RESID 6 (A): 10.689 ----- 1.032 ----- 4.376 -3.667 RESID 7 (T): 5.109 ----- 0.493 ----- 2.052 -2.818 RESID 8 (T): 18.220 ----- 1.382 ----- 0.503 0.660 RESID 9 (M): 8.082 ----- -0.434 ----- -0.743 -3.080 RESID 10 (E): 15.354 ----- -0.298 ----- 0.444 -3.075 RESID 11 (Q): 16.082 ----- 0.057 ----- 0.432 0.703 RESID 12 (E): -2.960 ----- -0.765 ----- 5.391 -3.565 RESID 13 (I): -28.658 ----- -0.384 ----- 3.220 -0.989 RESID 14 (C): -30.974 ----- 1.420 ----- 3.728 0.200 RESID 15 (A): -37.731 ----- -0.549 ----- -0.056 -0.447 RESID 16 (H): -23.314 ----- -1.359 ----- -2.070 0.150 RESID 17 (S): 4.727 ----- -0.796 ----- -0.869 -2.793 RESID 18 (M): -18.041 ----- -2.013 ----- 2.858 2.687 RESID 19 (T): -9.710 ----- 0.087 ----- 0.865 1.818 RESID 20 (F): -18.676 ----- -0.247 ----- -0.129 -3.466 RESID 21 (E): -16.533 ----- 0.674 ----- 1.546 -3.600 RESID 22 (E): -12.936 ----- -0.347 ----- 3.303 -3.079 RESID 23 (C): -15.335 ----- ----- ----- 3.519 -2.382 RESID 24 (P): ----- ----- -0.436 ----- 3.593 ----- RESID 25 (K): -16.094 ----- -0.187 ----- 2.720 0.289 RESID 26 (C): -16.074 ----- 1.248 ----- 3.141 -2.534 RESID 27 (S): -0.127 ----- ----- ----- ----- -1.995 RESID 28 (A): -0.106 ----- 1.154 ----- -2.406 -1.657 RESID 29 (L): -21.160 ----- -0.229 ----- 1.571 -0.382 RESID 30 (Q): -18.232 ----- -0.968 ----- 2.249 -0.445 RESID 31 (Y): -13.451 ----- -1.104 ----- 3.761 -0.040 RESID 32 (R): -17.850 ----- -0.402 ----- 1.528 1.086 RESID 33 (N): -15.608 ----- -0.506 ----- -0.446 -2.208 RESID 34 (G): -7.353 ----- 0.549 ----- ----- -0.314 RESID 35 (F): -20.442 ----- -0.324 ----- 0.940 0.096 RESID 36 (Y): -22.666 ----- 0.456 ----- 5.056 -2.458 RESID 37 (L): -19.893 ----- -0.854 ----- 2.875 -1.785 RESID 38 (L): -25.519 ----- -1.911 ----- 7.660 -0.643 RESID 39 (K): -15.533 ----- -0.786 ----- 7.792 0.348 RESID 40 (Y): -21.999 ----- ----- ----- 4.963 0.713 RESID 41 (D): -28.231 ----- 1.502 ----- 11.134 0.801 RESID 42 (E): -3.424 ----- 1.145 ----- -0.950 6.031 RESID 43 (E): -21.519 ----- 0.048 ----- 7.360 -0.806 RESID 44 (W): -19.657 ----- 3.393 ----- 5.133 -1.958 RESID 45 (Y): -23.238 ----- ----- ----- 7.648 -0.293 RESID 46 (P): ----- ----- 0.197 ----- 1.398 ----- RESID 47 (E): -20.644 ----- ----- ----- -3.082 0.222 RESID 48 (E): -27.120 ----- ----- ----- ----- 0.148 RESID 49 (L): -29.037 ----- -0.715 ----- 1.092 -0.551 RESID 50 (L): -20.054 ----- 0.400 ----- 1.433 0.002 RESID 51 (T): 6.407 ----- 0.420 ----- 5.698 -2.476 RESID 52 (D): -28.955 ----- -0.527 ----- 0.641 0.218 RESID 53 (G): -15.586 ----- -0.663 ----- ----- -1.007 RESID 54 (E): -23.662 ----- -1.225 ----- 0.659 -0.592 RESID 55 (D): -21.936 ----- -0.314 ----- 5.993 0.202 RESID 56 (D): -20.010 ----- 0.183 ----- 0.650 -0.940 RESID 57 (V): -20.026 ----- -1.417 ----- 0.423 0.208 RESID 58 (F): -20.755 ----- -1.991 ----- 3.099 -3.051 RESID 59 (D): -24.041 ----- ----- ----- 4.078 0.508 RESID 60 (P): ----- ----- 0.048 ----- 0.924 ----- RESID 61 (D): -22.900 ----- 1.618 ----- 0.202 0.009 RESID 62 (L): -25.140 ----- 1.941 ----- 0.056 0.742 RESID 63 (D): -31.742 ----- 1.211 ----- -0.067 -0.485 RESID 64 (M): -28.772 ----- ----- ----- 1.775 -3.112 RESID 65 (E): -32.072 ----- -1.600 ----- 2.768 -0.802 RESID 66 (V): -22.529 ----- -1.478 ----- 2.362 -0.098 RESID 67 (V): -21.584 ----- -1.692 ----- 2.125 0.531 RESID 68 (F): -21.791 ----- -1.265 ----- 1.215 0.488 RESID 69 (E): -27.741 ----- -0.576 ----- 2.033 0.552 RESID 70 (T): -21.702 ----- -1.418 ----- 0.367 0.035 DATA CS_STAT_INFO N RMS: 20.418 ppm Count: 66 Average Difference: 14.271 +/- 14.715 ppm DATA CS_STAT_INFO HA RMS: 0.092 ppm Count: 1 Average Difference: -0.092 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 61 Average Difference: 0.113 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 3.438 ppm Count: 65 Average Difference: -2.200 +/- 2.662 ppm DATA CS_STAT_INFO HN RMS: 1.865 ppm Count: 66 Average Difference: 0.754 +/- 1.719 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 139.648 139.648 116.909 22.739 RESID 2 (S): C 174.804 174.804 173.927 0.877 RESID 2 (S): CB 63.961 63.961 64.160 -0.199 RESID 2 (S): H 8.157 8.157 7.814 0.343 RESID 3 (T): N 137.305 137.305 118.284 19.021 RESID 3 (T): C 174.266 174.266 173.585 0.681 RESID 3 (T): CB 70.406 70.406 69.066 1.340 RESID 3 (T): H 7.531 7.531 8.261 -0.730 RESID 4 (A): N 137.305 137.305 131.901 5.404 RESID 4 (A): C 177.557 177.557 176.809 0.748 RESID 4 (A): CB 20.601 20.601 20.409 0.192 RESID 4 (A): H 6.807 6.807 8.274 -1.467 RESID 5 (M): N 137.109 137.109 123.526 13.583 RESID 5 (M): C 175.910 175.910 176.563 -0.653 RESID 5 (M): CB 33.199 33.199 31.814 1.385 RESID 5 (M): H 5.242 5.242 8.576 -3.334 RESID 6 (A): N 136.914 136.914 123.114 13.800 RESID 6 (A): C 177.841 177.841 176.744 1.097 RESID 6 (A): CB 21.187 21.187 16.948 4.239 RESID 6 (A): H 5.223 5.223 8.817 -3.594 RESID 7 (T): N 113.281 113.281 107.644 5.637 RESID 7 (T): C 174.783 174.783 175.051 -0.268 RESID 7 (T): CB 69.234 69.234 67.316 1.918 RESID 7 (T): H 5.233 5.233 8.026 -2.793 RESID 8 (T): N 134.375 134.375 114.865 19.510 RESID 8 (T): C 176.149 176.149 175.615 0.534 RESID 8 (T): CB 70.113 70.113 68.816 1.297 RESID 8 (T): H 8.381 8.381 8.031 0.350 RESID 9 (M): N 132.812 132.812 119.296 13.516 RESID 9 (M): C 176.317 176.317 176.413 -0.096 RESID 9 (M): CB 32.320 32.320 32.507 -0.187 RESID 9 (M): H 5.252 5.252 8.094 -2.842 RESID 10 (E): N 139.844 139.844 114.404 25.440 RESID 10 (E): C 176.344 176.344 176.336 0.008 RESID 10 (E): CB 30.269 30.269 27.827 2.442 RESID 10 (E): H 5.673 5.673 8.723 -3.050 RESID 11 (Q): N 134.961 134.961 121.405 13.556 RESID 11 (Q): C 175.611 175.611 175.688 -0.077 RESID 11 (Q): CB 29.683 29.683 28.802 0.881 RESID 11 (Q): H 8.538 8.538 7.810 0.728 RESID 12 (E): N 117.969 117.969 118.648 -0.679 RESID 12 (E): C 175.333 175.333 174.885 0.448 RESID 12 (E): CB 33.785 33.785 28.162 5.623 RESID 12 (E): H 5.193 5.193 8.769 -3.576 RESID 13 (I): N 90.234 90.234 111.787 -21.553 RESID 13 (I): C 175.997 175.997 174.305 1.692 RESID 13 (I): CB 41.109 41.109 40.214 0.895 RESID 13 (I): H 6.817 6.817 7.400 -0.583 RESID 14 (C): N 90.625 90.625 121.776 -31.151 RESID 14 (C): C 177.200 177.200 175.599 1.601 RESID 14 (C): CB 33.492 33.492 31.307 2.185 RESID 14 (C): H 8.235 8.235 8.432 -0.197 RESID 15 (A): N 91.016 91.016 123.338 -32.322 RESID 15 (A): C 177.920 177.920 177.998 -0.078 RESID 15 (A): CB 19.136 19.136 18.794 0.342 RESID 15 (A): H 8.274 8.274 8.533 -0.259 RESID 16 (H): N 91.406 91.406 116.275 -24.869 RESID 16 (H): C 174.638 174.638 175.926 -1.288 RESID 16 (H): CB 28.511 28.511 31.250 -2.739 RESID 16 (H): H 8.411 8.411 8.079 0.332 RESID 17 (S): N 112.891 112.891 113.959 -1.068 RESID 17 (S): C 172.992 172.992 174.777 -1.785 RESID 17 (S): CB 62.496 62.496 65.618 -3.122 RESID 17 (S): H 5.370 5.370 8.353 -2.983 RESID 18 (M): N 104.492 104.492 121.928 -17.436 RESID 18 (M): C 174.174 174.174 176.633 -2.459 RESID 18 (M): CB 37.007 37.007 34.441 2.566 RESID 18 (M): H 10.103 10.103 7.756 2.347 RESID 19 (T): N 104.297 104.297 113.035 -8.738 RESID 19 (T): C 174.626 174.626 176.445 -1.819 RESID 19 (T): CB 70.406 70.406 70.048 0.358 RESID 19 (T): H 10.073 10.073 7.990 2.083 RESID 20 (F): N 104.297 104.297 121.365 -17.068 RESID 20 (F): C 177.239 177.239 178.246 -1.007 RESID 20 (F): CB 39.351 39.351 38.447 0.905 RESID 20 (F): H 5.536 5.536 8.665 -3.129 RESID 21 (E): N 104.297 104.297 118.951 -14.654 RESID 21 (E): C 177.414 177.414 177.719 -0.305 RESID 21 (E): CB 30.562 30.562 29.134 1.428 RESID 21 (E): H 5.418 5.418 8.758 -3.340 RESID 22 (E): N 104.102 104.102 117.276 -13.174 RESID 22 (E): C 175.998 175.998 177.375 -1.377 RESID 22 (E): CB 31.148 31.148 29.531 1.617 RESID 22 (E): H 5.233 5.233 7.685 -2.452 RESID 23 (C): N 104.102 104.102 119.340 -15.238 RESID 23 (C): CB 29.976 29.976 25.854 4.122 RESID 23 (C): H 4.988 4.988 7.721 -2.733 RESID 24 (P): C 177.793 177.793 177.513 0.280 RESID 24 (P): CB 34.664 34.664 30.881 3.783 RESID 25 (K): N 102.539 102.539 117.843 -15.304 RESID 25 (K): C 178.891 178.891 178.017 0.874 RESID 25 (K): CB 34.664 34.664 32.160 2.504 RESID 25 (K): H 8.069 8.069 7.283 0.786 RESID 26 (C): N 102.539 102.539 115.921 -13.382 RESID 26 (C): C 177.188 177.188 175.096 2.092 RESID 26 (C): CB 30.562 30.562 28.226 2.336 RESID 26 (C): H 5.184 5.184 7.641 -2.457 RESID 27 (S): N 113.867 113.867 114.049 -0.182 RESID 27 (S): H 5.438 5.438 7.683 -2.245 RESID 28 (A): N 123.437 123.437 125.227 -1.790 RESID 28 (A): C 178.400 178.400 177.462 0.938 RESID 28 (A): CB 17.379 17.379 17.288 0.091 RESID 28 (A): H 5.673 5.673 8.694 -3.021 RESID 29 (L): N 101.758 101.758 122.359 -20.601 RESID 29 (L): C 177.715 177.715 176.977 0.738 RESID 29 (L): CB 43.160 43.160 39.707 3.453 RESID 29 (L): H 7.971 7.971 8.007 -0.036 RESID 30 (Q): N 101.563 101.563 122.607 -21.044 RESID 30 (Q): C 175.829 175.829 176.559 -0.730 RESID 30 (Q): CB 30.562 30.562 28.830 1.732 RESID 30 (Q): H 7.892 7.892 8.050 -0.158 RESID 31 (Y): N 100.977 100.977 115.746 -14.769 RESID 31 (Y): C 176.074 176.074 176.595 -0.521 RESID 31 (Y): CB 41.402 41.402 38.284 3.118 RESID 31 (Y): H 8.117 8.117 8.674 -0.557 RESID 32 (R): N 100.391 100.391 117.896 -17.505 RESID 32 (R): C 175.924 175.924 176.663 -0.739 RESID 32 (R): CB 31.441 31.441 30.943 0.498 RESID 32 (R): H 7.961 7.961 8.171 -0.210 RESID 33 (N): N 100.391 100.391 117.118 -16.727 RESID 33 (N): C 175.488 175.488 175.600 -0.112 RESID 33 (N): CB 38.472 38.472 39.117 -0.645 RESID 33 (N): H 5.301 5.301 7.754 -2.453 RESID 34 (G): N 100.195 100.195 107.660 -7.465 RESID 34 (G): C 173.894 173.894 173.753 0.141 RESID 34 (G): H 8.303 8.303 8.686 -0.383 RESID 35 (F): N 100.195 100.195 119.255 -19.060 RESID 35 (F): C 175.393 175.393 175.136 0.257 RESID 35 (F): CB 42.281 42.281 42.062 0.219 RESID 35 (F): H 7.746 7.746 7.484 0.263 RESID 36 (Y): N 100.195 100.195 120.283 -20.088 RESID 36 (Y): C 175.157 175.157 174.964 0.193 RESID 36 (Y): CB 42.867 42.867 37.468 5.399 RESID 36 (Y): H 5.448 5.448 7.617 -2.169 RESID 37 (L): N 100.195 100.195 120.734 -20.539 RESID 37 (L): C 176.500 176.500 176.554 -0.054 RESID 37 (L): CB 46.675 46.675 41.857 4.818 RESID 37 (L): H 5.242 5.242 7.522 -2.280 RESID 38 (L): N 100.000 100.000 124.061 -24.061 RESID 38 (L): C 176.636 176.636 178.399 -1.763 RESID 38 (L): CB 49.605 49.605 42.350 7.255 RESID 38 (L): H 8.333 8.333 8.577 -0.244 RESID 39 (K): N 99.609 99.609 118.997 -19.388 RESID 39 (K): C 175.954 175.954 176.379 -0.425 RESID 39 (K): CB 39.937 39.937 32.288 7.649 RESID 39 (K): H 8.372 8.372 8.159 0.213 RESID 40 (Y): N 99.609 99.609 118.560 -18.951 RESID 40 (Y): CB 44.332 44.332 38.782 5.550 RESID 40 (Y): H 8.137 8.137 7.791 0.346 RESID 41 (D): N 99.023 99.023 126.948 -27.925 RESID 41 (D): C 176.291 176.291 174.820 1.471 RESID 41 (D): CB 51.949 51.949 43.343 8.606 RESID 41 (D): H 8.254 8.254 8.073 0.181 RESID 42 (E): N 120.703 120.703 122.369 -1.666 RESID 42 (E): C 176.561 176.561 176.123 0.438 RESID 42 (E): CB 30.562 30.562 29.767 0.795 RESID 42 (E): H 13.877 13.877 8.219 5.658 RESID 43 (E): N 98.828 98.828 122.052 -23.224 RESID 43 (E): C 176.291 176.291 176.527 -0.236 RESID 43 (E): CB 37.300 37.300 30.379 6.921 RESID 43 (E): H 7.716 7.716 8.748 -1.032 RESID 44 (W): N 98.828 98.828 117.548 -18.720 RESID 44 (W): C 179.291 179.291 174.898 4.393 RESID 44 (W): CB 34.664 34.664 29.020 5.644 RESID 44 (W): H 5.497 5.497 7.739 -2.242 RESID 45 (Y): N 98.633 98.633 119.012 -20.379 RESID 45 (Y): CB 45.504 45.504 36.426 9.078 RESID 45 (Y): H 8.597 8.597 8.235 0.362 RESID 46 (P): C 176.789 176.789 176.761 0.028 RESID 46 (P): CB 33.492 33.492 32.562 0.930 RESID 47 (E): N 98.438 98.438 119.907 -21.469 RESID 47 (E): CB 27.047 27.047 30.064 -3.017 RESID 47 (E): H 8.235 8.235 8.309 -0.074 RESID 48 (E): N 97.656 97.656 123.983 -26.327 RESID 48 (E): H 8.391 8.391 8.434 -0.043 RESID 49 (L): N 97.656 97.656 125.637 -27.981 RESID 49 (L): C 176.939 176.939 177.597 -0.658 RESID 49 (L): CB 43.160 43.160 42.087 1.073 RESID 49 (L): H 8.215 8.215 8.652 -0.437 RESID 50 (L): N 97.266 97.266 117.786 -20.520 RESID 50 (L): C 177.384 177.384 176.557 0.827 RESID 50 (L): CB 43.160 43.160 41.634 1.526 RESID 50 (L): H 8.000 8.000 7.812 0.188 RESID 51 (T): N 114.062 114.062 107.202 6.860 RESID 51 (T): C 174.158 174.158 173.555 0.603 RESID 51 (T): CB 73.922 73.922 69.966 3.956 RESID 51 (T): H 5.184 5.184 7.434 -2.250 RESID 52 (D): N 97.070 97.070 125.487 -28.417 RESID 52 (D): C 176.584 176.584 177.236 -0.652 RESID 52 (D): CB 41.402 41.402 40.860 0.542 RESID 52 (D): H 8.108 8.108 8.705 -0.597 RESID 53 (G): N 97.070 97.070 106.828 -9.758 RESID 53 (G): C 174.215 174.215 175.078 -0.863 RESID 53 (G): H 7.990 7.990 8.363 -0.373 RESID 54 (E): N 96.680 96.680 119.637 -22.957 RESID 54 (E): C 175.982 175.982 176.951 -0.969 RESID 54 (E): CB 30.269 30.269 29.452 0.817 RESID 54 (E): H 7.726 7.726 8.394 -0.668 RESID 55 (D): N 96.484 96.484 118.687 -22.203 RESID 55 (D): C 175.857 175.857 175.503 0.354 RESID 55 (D): CB 46.968 46.968 40.642 6.326 RESID 55 (D): H 8.440 8.440 8.422 0.018 RESID 56 (D): N 96.484 96.484 115.217 -18.733 RESID 56 (D): C 175.795 175.795 176.698 -0.903 RESID 56 (D): CB 40.816 40.816 39.649 1.167 RESID 56 (D): H 7.756 7.756 8.472 -0.716 RESID 57 (V): N 96.094 96.094 116.788 -20.694 RESID 57 (V): C 175.567 175.567 176.930 -1.363 RESID 57 (V): CB 33.199 33.199 32.054 1.145 RESID 57 (V): H 8.274 8.274 7.812 0.462 RESID 58 (F): N 96.094 96.094 118.514 -22.420 RESID 58 (F): C 174.537 174.537 177.351 -2.814 RESID 58 (F): CB 41.109 41.109 37.739 3.370 RESID 58 (F): H 5.262 5.262 8.133 -2.871 RESID 59 (D): N 95.898 95.898 120.234 -24.336 RESID 59 (D): CB 42.281 42.281 38.446 3.835 RESID 59 (D): H 8.411 8.411 8.006 0.405 RESID 60 (P): C 176.830 176.830 175.785 1.045 RESID 60 (P): CB 33.199 33.199 31.966 1.233 RESID 61 (D): N 95.508 95.508 117.257 -21.749 RESID 61 (D): C 176.348 176.348 175.204 1.144 RESID 61 (D): CB 39.644 39.644 39.290 0.354 RESID 61 (D): H 8.147 8.147 7.826 0.321 RESID 62 (L): N 95.313 95.313 120.444 -25.131 RESID 62 (L): C 177.087 177.087 175.546 1.541 RESID 62 (L): CB 43.746 43.746 42.261 1.485 RESID 62 (L): H 8.333 8.333 7.545 0.788 RESID 63 (D): N 95.313 95.313 125.096 -29.783 RESID 63 (D): C 176.075 176.075 175.067 1.008 RESID 63 (D): CB 41.988 41.988 42.680 -0.692 RESID 63 (D): H 8.127 8.127 8.431 -0.304 RESID 64 (M): N 95.313 95.313 123.120 -27.807 RESID 64 (M): CB 36.422 36.422 34.265 2.157 RESID 64 (M): H 5.575 5.575 8.180 -2.605 RESID 65 (E): N 95.117 95.117 127.897 -32.780 RESID 65 (E): C 176.208 176.208 177.690 -1.482 RESID 65 (E): CB 32.027 32.027 29.213 2.814 RESID 65 (E): H 8.225 8.225 8.941 -0.716 RESID 66 (V): N 95.117 95.117 117.792 -22.675 RESID 66 (V): C 175.656 175.656 176.754 -1.098 RESID 66 (V): CB 33.785 33.785 31.450 2.335 RESID 66 (V): H 8.010 8.010 8.042 -0.032 RESID 67 (V): N 94.922 94.922 116.220 -21.298 RESID 67 (V): C 175.643 175.643 176.873 -1.230 RESID 67 (V): CB 34.078 34.078 31.459 2.619 RESID 67 (V): H 8.000 8.000 6.989 1.011 RESID 68 (F): N 94.531 94.531 118.717 -24.186 RESID 68 (F): C 175.499 175.499 176.617 -1.118 RESID 68 (F): CB 40.230 40.230 40.071 0.159 RESID 68 (F): H 7.912 7.912 7.212 0.700 RESID 69 (E): N 94.141 94.141 119.222 -25.081 RESID 69 (E): C 176.182 176.182 176.384 -0.202 RESID 69 (E): CB 29.976 29.976 28.122 1.854 RESID 69 (E): H 8.323 8.323 8.008 0.315 RESID 70 (T): N 93.750 93.750 115.038 -21.288 RESID 70 (T): C 173.695 173.695 175.435 -1.740 RESID 70 (T): CB 69.820 69.820 69.580 0.240 RESID 70 (T): H 8.284 8.284 8.038 0.246 N HA C CA CB H RESID 3 (T): 19.021 ----- 0.681 ----- 1.340 -0.730 RESID 4 (A): 5.404 ----- 0.748 ----- 0.192 -1.467 RESID 5 (M): 13.583 ----- -0.653 ----- 1.385 -3.334 RESID 6 (A): 13.800 ----- 1.097 ----- 4.239 -3.594 RESID 7 (T): 5.637 ----- -0.268 ----- 1.918 -2.793 RESID 8 (T): 19.510 ----- 0.534 ----- 1.297 0.350 RESID 9 (M): 13.516 ----- -0.096 ----- -0.187 -2.842 RESID 10 (E): 25.440 ----- 0.008 ----- 2.442 -3.050 RESID 11 (Q): 13.556 ----- -0.077 ----- 0.881 0.728 RESID 12 (E): -0.679 ----- 0.448 ----- 5.623 -3.576 RESID 13 (I): -21.553 ----- 1.692 ----- 0.895 -0.583 RESID 14 (C): -31.151 ----- 1.601 ----- 2.185 -0.197 RESID 15 (A): -32.322 ----- -0.078 ----- 0.342 -0.259 RESID 16 (H): -24.869 ----- -1.288 ----- -2.739 0.332 RESID 17 (S): -1.068 ----- -1.785 ----- -3.122 -2.983 RESID 18 (M): -17.436 ----- -2.459 ----- 2.566 2.347 RESID 19 (T): -8.738 ----- -1.819 ----- 0.358 2.083 RESID 20 (F): -17.068 ----- -1.007 ----- 0.905 -3.129 RESID 21 (E): -14.654 ----- -0.305 ----- 1.428 -3.340 RESID 22 (E): -13.174 ----- -1.377 ----- 1.617 -2.452 RESID 23 (C): -15.238 ----- ----- ----- 4.122 -2.733 RESID 24 (P): ----- ----- 0.280 ----- 3.783 ----- RESID 25 (K): -15.304 ----- 0.874 ----- 2.504 0.786 RESID 26 (C): -13.382 ----- 2.092 ----- 2.336 -2.457 RESID 27 (S): -0.182 ----- ----- ----- ----- -2.245 RESID 28 (A): -1.790 ----- 0.938 ----- 0.091 -3.021 RESID 29 (L): -20.601 ----- 0.738 ----- 3.453 -0.036 RESID 30 (Q): -21.044 ----- -0.730 ----- 1.732 -0.158 RESID 31 (Y): -14.769 ----- -0.521 ----- 3.118 -0.557 RESID 32 (R): -17.505 ----- -0.739 ----- 0.498 -0.210 RESID 33 (N): -16.727 ----- -0.112 ----- -0.645 -2.453 RESID 34 (G): -7.465 ----- 0.141 ----- ----- -0.383 RESID 35 (F): -19.060 ----- 0.257 ----- 0.219 0.263 RESID 36 (Y): -20.088 ----- 0.193 ----- 5.399 -2.169 RESID 37 (L): -20.539 ----- -0.054 ----- 4.818 -2.280 RESID 38 (L): -24.061 ----- -1.763 ----- 7.255 -0.244 RESID 39 (K): -19.388 ----- -0.425 ----- 7.649 0.213 RESID 40 (Y): -18.951 ----- ----- ----- 5.550 0.346 RESID 41 (D): -27.925 ----- 1.471 ----- 8.606 0.181 RESID 42 (E): -1.666 ----- 0.438 ----- 0.795 5.658 RESID 43 (E): -23.224 ----- -0.236 ----- 6.921 -1.032 RESID 44 (W): -18.720 ----- 4.393 ----- 5.644 -2.242 RESID 45 (Y): -20.379 ----- ----- ----- 9.078 0.362 RESID 46 (P): ----- ----- 0.028 ----- 0.930 ----- RESID 47 (E): -21.469 ----- ----- ----- -3.017 -0.074 RESID 48 (E): -26.327 ----- ----- ----- ----- -0.043 RESID 49 (L): -27.981 ----- -0.658 ----- 1.073 -0.437 RESID 50 (L): -20.520 ----- 0.827 ----- 1.526 0.188 RESID 51 (T): 6.860 ----- 0.603 ----- 3.956 -2.250 RESID 52 (D): -28.417 ----- -0.652 ----- 0.542 -0.597 RESID 53 (G): -9.758 ----- -0.863 ----- ----- -0.373 RESID 54 (E): -22.957 ----- -0.969 ----- 0.817 -0.668 RESID 55 (D): -22.203 ----- 0.354 ----- 6.326 0.018 RESID 56 (D): -18.733 ----- -0.903 ----- 1.167 -0.716 RESID 57 (V): -20.694 ----- -1.363 ----- 1.145 0.462 RESID 58 (F): -22.420 ----- -2.814 ----- 3.370 -2.871 RESID 59 (D): -24.336 ----- ----- ----- 3.835 0.405 RESID 60 (P): ----- ----- 1.045 ----- 1.233 ----- RESID 61 (D): -21.749 ----- 1.144 ----- 0.354 0.321 RESID 62 (L): -25.131 ----- 1.541 ----- 1.485 0.788 RESID 63 (D): -29.783 ----- 1.008 ----- -0.692 -0.304 RESID 64 (M): -27.807 ----- ----- ----- 2.157 -2.605 RESID 65 (E): -32.780 ----- -1.482 ----- 2.814 -0.716 RESID 66 (V): -22.675 ----- -1.098 ----- 2.335 -0.032 RESID 67 (V): -21.298 ----- -1.230 ----- 2.619 1.011 RESID 68 (F): -24.186 ----- -1.118 ----- 0.159 0.700 RESID 69 (E): -25.081 ----- -0.202 ----- 1.854 0.315 RESID 70 (T): -21.288 ----- -1.740 ----- 0.240 0.246 DATA CS_STAT_INFO N RMS: 20.042 ppm Count: 66 Average Difference: 13.625 +/- 14.811 ppm DATA CS_STAT_INFO HA RMS: 0.015 ppm Count: 1 Average Difference: -0.015 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 61 Average Difference: 0.079 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 3.355 ppm Count: 65 Average Difference: -2.193 +/- 2.559 ppm DATA CS_STAT_INFO HN RMS: 1.826 ppm Count: 66 Average Difference: 0.754 +/- 1.676 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 139.648 139.648 118.417 21.231 RESID 2 (S): C 174.804 174.804 173.404 1.400 RESID 2 (S): CB 63.961 63.961 64.430 -0.469 RESID 2 (S): H 8.157 8.157 8.217 -0.060 RESID 3 (T): N 137.305 137.305 119.844 17.461 RESID 3 (T): C 174.266 174.266 174.127 0.139 RESID 3 (T): CB 70.406 70.406 68.761 1.645 RESID 3 (T): H 7.531 7.531 8.297 -0.766 RESID 4 (A): N 137.305 137.305 131.607 5.698 RESID 4 (A): C 177.557 177.557 177.816 -0.259 RESID 4 (A): CB 20.601 20.601 19.856 0.745 RESID 4 (A): H 6.807 6.807 8.241 -1.434 RESID 5 (M): N 137.109 137.109 121.348 15.761 RESID 5 (M): C 175.910 175.910 176.480 -0.570 RESID 5 (M): CB 33.199 33.199 31.782 1.417 RESID 5 (M): H 5.242 5.242 8.361 -3.119 RESID 6 (A): N 136.914 136.914 124.548 12.366 RESID 6 (A): C 177.841 177.841 176.721 1.120 RESID 6 (A): CB 21.187 21.187 16.847 4.340 RESID 6 (A): H 5.223 5.223 8.814 -3.591 RESID 7 (T): N 113.281 113.281 106.641 6.640 RESID 7 (T): C 174.783 174.783 173.688 1.095 RESID 7 (T): CB 69.234 69.234 67.192 2.042 RESID 7 (T): H 5.233 5.233 8.061 -2.828 RESID 8 (T): N 134.375 134.375 116.686 17.689 RESID 8 (T): C 176.149 176.149 173.537 2.612 RESID 8 (T): CB 70.113 70.113 70.101 0.012 RESID 8 (T): H 8.381 8.381 7.702 0.679 RESID 9 (M): N 132.812 132.812 124.520 8.292 RESID 9 (M): C 176.317 176.317 175.705 0.612 RESID 9 (M): CB 32.320 32.320 33.779 -1.458 RESID 9 (M): H 5.252 5.252 8.936 -3.684 RESID 10 (E): N 139.844 139.844 115.125 24.719 RESID 10 (E): C 176.344 176.344 175.512 0.832 RESID 10 (E): CB 30.269 30.269 28.274 1.995 RESID 10 (E): H 5.673 5.673 8.689 -3.016 RESID 11 (Q): N 134.961 134.961 117.995 16.966 RESID 11 (Q): C 175.611 175.611 175.171 0.440 RESID 11 (Q): CB 29.683 29.683 29.514 0.169 RESID 11 (Q): H 8.538 8.538 7.690 0.848 RESID 12 (E): N 117.969 117.969 118.110 -0.141 RESID 12 (E): C 175.333 175.333 175.043 0.290 RESID 12 (E): CB 33.785 33.785 29.280 4.505 RESID 12 (E): H 5.193 5.193 8.687 -3.494 RESID 13 (I): N 90.234 90.234 114.193 -23.959 RESID 13 (I): C 175.997 175.997 174.146 1.851 RESID 13 (I): CB 41.109 41.109 37.935 3.174 RESID 13 (I): H 6.817 6.817 7.587 -0.770 RESID 14 (C): N 90.625 90.625 125.117 -34.492 RESID 14 (C): C 177.200 177.200 174.227 2.973 RESID 14 (C): CB 33.492 33.492 30.986 2.506 RESID 14 (C): H 8.235 8.235 8.118 0.117 RESID 15 (A): N 91.016 91.016 127.146 -36.130 RESID 15 (A): C 177.920 177.920 178.086 -0.166 RESID 15 (A): CB 19.136 19.136 18.924 0.211 RESID 15 (A): H 8.274 8.274 8.662 -0.388 RESID 16 (H): N 91.406 91.406 116.097 -24.691 RESID 16 (H): C 174.638 174.638 175.543 -0.905 RESID 16 (H): CB 28.511 28.511 31.385 -2.874 RESID 16 (H): H 8.411 8.411 8.024 0.387 RESID 17 (S): N 112.891 112.891 112.141 0.750 RESID 17 (S): C 172.992 172.992 173.341 -0.349 RESID 17 (S): CB 62.496 62.496 65.169 -2.673 RESID 17 (S): H 5.370 5.370 8.260 -2.890 RESID 18 (M): N 104.492 104.492 120.534 -16.042 RESID 18 (M): C 174.174 174.174 174.587 -0.413 RESID 18 (M): CB 37.007 37.007 36.170 0.837 RESID 18 (M): H 10.103 10.103 7.670 2.433 RESID 19 (T): N 104.297 104.297 112.334 -8.037 RESID 19 (T): C 174.626 174.626 173.323 1.303 RESID 19 (T): CB 70.406 70.406 68.582 1.824 RESID 19 (T): H 10.073 10.073 8.373 1.700 RESID 20 (F): N 104.297 104.297 120.801 -16.504 RESID 20 (F): C 177.239 177.239 177.910 -0.671 RESID 20 (F): CB 39.351 39.351 38.803 0.548 RESID 20 (F): H 5.536 5.536 8.474 -2.938 RESID 21 (E): N 104.297 104.297 119.111 -14.814 RESID 21 (E): C 177.414 177.414 177.699 -0.285 RESID 21 (E): CB 30.562 30.562 29.148 1.414 RESID 21 (E): H 5.418 5.418 8.821 -3.403 RESID 22 (E): N 104.102 104.102 117.342 -13.240 RESID 22 (E): C 175.998 175.998 177.086 -1.088 RESID 22 (E): CB 31.148 31.148 29.632 1.516 RESID 22 (E): H 5.233 5.233 7.856 -2.623 RESID 23 (C): N 104.102 104.102 120.342 -16.240 RESID 23 (C): CB 29.976 29.976 26.730 3.245 RESID 23 (C): H 4.988 4.988 7.676 -2.688 RESID 24 (P): C 177.793 177.793 178.341 -0.548 RESID 24 (P): CB 34.664 34.664 30.872 3.792 RESID 25 (K): N 102.539 102.539 119.187 -16.648 RESID 25 (K): C 178.891 178.891 179.682 -0.791 RESID 25 (K): CB 34.664 34.664 31.544 3.120 RESID 25 (K): H 8.069 8.069 7.441 0.628 RESID 26 (C): N 102.539 102.539 118.939 -16.400 RESID 26 (C): C 177.188 177.188 177.074 0.114 RESID 26 (C): CB 30.562 30.562 27.709 2.853 RESID 26 (C): H 5.184 5.184 8.447 -3.263 RESID 27 (S): N 113.867 113.867 114.034 -0.167 RESID 27 (S): H 5.438 5.438 7.984 -2.546 RESID 28 (A): N 123.437 123.437 120.089 3.348 RESID 28 (A): C 178.400 178.400 177.049 1.351 RESID 28 (A): CB 17.379 17.379 16.891 0.488 RESID 28 (A): H 5.673 5.673 7.275 -1.602 RESID 29 (L): N 101.758 101.758 117.224 -15.466 RESID 29 (L): C 177.715 177.715 178.383 -0.668 RESID 29 (L): CB 43.160 43.160 42.158 1.002 RESID 29 (L): H 7.971 7.971 8.098 -0.127 RESID 30 (Q): N 101.563 101.563 117.503 -15.940 RESID 30 (Q): C 175.829 175.829 177.554 -1.725 RESID 30 (Q): CB 30.562 30.562 28.081 2.482 RESID 30 (Q): H 7.892 7.892 7.418 0.474 RESID 31 (Y): N 100.977 100.977 114.650 -13.673 RESID 31 (Y): C 176.074 176.074 176.530 -0.456 RESID 31 (Y): CB 41.402 41.402 37.348 4.054 RESID 31 (Y): H 8.117 8.117 8.187 -0.070 RESID 32 (R): N 100.391 100.391 118.057 -17.666 RESID 32 (R): C 175.924 175.924 175.563 0.361 RESID 32 (R): CB 31.441 31.441 30.116 1.325 RESID 32 (R): H 7.961 7.961 7.245 0.716 RESID 33 (N): N 100.391 100.391 115.778 -15.387 RESID 33 (N): C 175.488 175.488 175.740 -0.252 RESID 33 (N): CB 38.472 38.472 39.805 -1.333 RESID 33 (N): H 5.301 5.301 7.359 -2.058 RESID 34 (G): N 100.195 100.195 108.116 -7.921 RESID 34 (G): C 173.894 173.894 173.502 0.392 RESID 34 (G): H 8.303 8.303 8.528 -0.225 RESID 35 (F): N 100.195 100.195 119.702 -19.507 RESID 35 (F): C 175.393 175.393 174.399 0.994 RESID 35 (F): CB 42.281 42.281 39.514 2.767 RESID 35 (F): H 7.746 7.746 7.884 -0.138 RESID 36 (Y): N 100.195 100.195 125.380 -25.185 RESID 36 (Y): C 175.157 175.157 175.188 -0.031 RESID 36 (Y): CB 42.867 42.867 38.923 3.944 RESID 36 (Y): H 5.448 5.448 8.219 -2.771 RESID 37 (L): N 100.195 100.195 120.214 -20.019 RESID 37 (L): C 176.500 176.500 176.516 -0.016 RESID 37 (L): CB 46.675 46.675 42.637 4.038 RESID 37 (L): H 5.242 5.242 7.494 -2.252 RESID 38 (L): N 100.000 100.000 124.451 -24.451 RESID 38 (L): C 176.636 176.636 177.715 -1.079 RESID 38 (L): CB 49.605 49.605 42.051 7.553 RESID 38 (L): H 8.333 8.333 8.537 -0.204 RESID 39 (K): N 99.609 99.609 116.034 -16.425 RESID 39 (K): C 175.954 175.954 176.990 -1.036 RESID 39 (K): CB 39.937 39.937 32.501 7.436 RESID 39 (K): H 8.372 8.372 7.941 0.431 RESID 40 (Y): N 99.609 99.609 120.682 -21.073 RESID 40 (Y): CB 44.332 44.332 38.653 5.679 RESID 40 (Y): H 8.137 8.137 7.695 0.442 RESID 41 (D): N 99.023 99.023 126.901 -27.878 RESID 41 (D): C 176.291 176.291 174.561 1.730 RESID 41 (D): CB 51.949 51.949 42.441 9.508 RESID 41 (D): H 8.254 8.254 7.829 0.425 RESID 42 (E): N 120.703 120.703 122.530 -1.827 RESID 42 (E): C 176.561 176.561 176.631 -0.070 RESID 42 (E): CB 30.562 30.562 31.935 -1.373 RESID 42 (E): H 13.877 13.877 8.441 5.436 RESID 43 (E): N 98.828 98.828 122.297 -23.469 RESID 43 (E): C 176.291 176.291 176.791 -0.500 RESID 43 (E): CB 37.300 37.300 29.959 7.341 RESID 43 (E): H 7.716 7.716 8.670 -0.954 RESID 44 (W): N 98.828 98.828 119.144 -20.316 RESID 44 (W): C 179.291 179.291 176.006 3.285 RESID 44 (W): CB 34.664 34.664 29.684 4.980 RESID 44 (W): H 5.497 5.497 7.687 -2.190 RESID 45 (Y): N 98.633 98.633 118.558 -19.925 RESID 45 (Y): CB 45.504 45.504 36.047 9.457 RESID 45 (Y): H 8.597 8.597 8.446 0.151 RESID 46 (P): C 176.789 176.789 177.086 -0.297 RESID 46 (P): CB 33.492 33.492 31.959 1.533 RESID 47 (E): N 98.438 98.438 120.239 -21.801 RESID 47 (E): CB 27.047 27.047 29.390 -2.343 RESID 47 (E): H 8.235 8.235 8.250 -0.015 RESID 48 (E): N 97.656 97.656 124.725 -27.069 RESID 48 (E): H 8.391 8.391 8.466 -0.075 RESID 49 (L): N 97.656 97.656 124.634 -26.978 RESID 49 (L): C 176.939 176.939 177.560 -0.621 RESID 49 (L): CB 43.160 43.160 41.881 1.279 RESID 49 (L): H 8.215 8.215 8.708 -0.493 RESID 50 (L): N 97.266 97.266 115.018 -17.752 RESID 50 (L): C 177.384 177.384 178.643 -1.259 RESID 50 (L): CB 43.160 43.160 42.286 0.874 RESID 50 (L): H 8.000 8.000 7.696 0.304 RESID 51 (T): N 114.062 114.062 110.111 3.951 RESID 51 (T): C 174.158 174.158 174.727 -0.569 RESID 51 (T): CB 73.922 73.922 68.682 5.240 RESID 51 (T): H 5.184 5.184 7.961 -2.777 RESID 52 (D): N 97.070 97.070 121.025 -23.955 RESID 52 (D): C 176.584 176.584 178.093 -1.509 RESID 52 (D): CB 41.402 41.402 41.428 -0.026 RESID 52 (D): H 8.108 8.108 7.559 0.549 RESID 53 (G): N 97.070 97.070 116.684 -19.614 RESID 53 (G): C 174.215 174.215 175.638 -1.423 RESID 53 (G): H 7.990 7.990 8.969 -0.979 RESID 54 (E): N 96.680 96.680 122.693 -26.013 RESID 54 (E): C 175.982 175.982 177.822 -1.840 RESID 54 (E): CB 30.269 30.269 29.660 0.609 RESID 54 (E): H 7.726 7.726 8.012 -0.286 RESID 55 (D): N 96.484 96.484 117.694 -21.210 RESID 55 (D): C 175.857 175.857 175.847 0.010 RESID 55 (D): CB 46.968 46.968 40.873 6.095 RESID 55 (D): H 8.440 8.440 8.064 0.376 RESID 56 (D): N 96.484 96.484 116.182 -19.698 RESID 56 (D): C 175.795 175.795 175.623 0.172 RESID 56 (D): CB 40.816 40.816 39.338 1.478 RESID 56 (D): H 7.756 7.756 7.855 -0.099 RESID 57 (V): N 96.094 96.094 116.570 -20.476 RESID 57 (V): C 175.567 175.567 177.309 -1.742 RESID 57 (V): CB 33.199 33.199 31.856 1.343 RESID 57 (V): H 8.274 8.274 7.885 0.389 RESID 58 (F): N 96.094 96.094 116.682 -20.588 RESID 58 (F): C 174.537 174.537 177.190 -2.653 RESID 58 (F): CB 41.109 41.109 38.145 2.964 RESID 58 (F): H 5.262 5.262 7.603 -2.341 RESID 59 (D): N 95.898 95.898 120.741 -24.843 RESID 59 (D): CB 42.281 42.281 39.158 3.123 RESID 59 (D): H 8.411 8.411 7.966 0.445 RESID 60 (P): C 176.830 176.830 175.968 0.862 RESID 60 (P): CB 33.199 33.199 31.684 1.515 RESID 61 (D): N 95.508 95.508 114.728 -19.220 RESID 61 (D): C 176.348 176.348 174.978 1.370 RESID 61 (D): CB 39.644 39.644 38.970 0.674 RESID 61 (D): H 8.147 8.147 8.064 0.083 RESID 62 (L): N 95.313 95.313 118.106 -22.793 RESID 62 (L): C 177.087 177.087 175.771 1.316 RESID 62 (L): CB 43.746 43.746 44.208 -0.462 RESID 62 (L): H 8.333 8.333 7.593 0.740 RESID 63 (D): N 95.313 95.313 121.857 -26.544 RESID 63 (D): C 176.075 176.075 175.610 0.465 RESID 63 (D): CB 41.988 41.988 42.046 -0.058 RESID 63 (D): H 8.127 8.127 8.336 -0.209 RESID 64 (M): N 95.313 95.313 125.137 -29.824 RESID 64 (M): CB 36.422 36.422 33.847 2.575 RESID 64 (M): H 5.575 5.575 8.522 -2.947 RESID 65 (E): N 95.117 95.117 128.406 -33.289 RESID 65 (E): C 176.208 176.208 178.227 -2.019 RESID 65 (E): CB 32.027 32.027 28.756 3.271 RESID 65 (E): H 8.225 8.225 9.193 -0.968 RESID 66 (V): N 95.117 95.117 118.898 -23.781 RESID 66 (V): C 175.656 175.656 178.270 -2.614 RESID 66 (V): CB 33.785 33.785 31.610 2.175 RESID 66 (V): H 8.010 8.010 8.335 -0.325 RESID 67 (V): N 94.922 94.922 120.463 -25.541 RESID 67 (V): C 175.643 175.643 178.109 -2.466 RESID 67 (V): CB 34.078 34.078 31.576 2.502 RESID 67 (V): H 8.000 8.000 7.434 0.566 RESID 68 (F): N 94.531 94.531 119.424 -24.893 RESID 68 (F): C 175.499 175.499 177.168 -1.669 RESID 68 (F): CB 40.230 40.230 39.310 0.920 RESID 68 (F): H 7.912 7.912 7.886 0.026 RESID 69 (E): N 94.141 94.141 118.452 -24.311 RESID 69 (E): C 176.182 176.182 178.530 -2.348 RESID 69 (E): CB 29.976 29.976 30.115 -0.139 RESID 69 (E): H 8.323 8.323 8.408 -0.085 RESID 70 (T): N 93.750 93.750 111.973 -18.223 RESID 70 (T): C 173.695 173.695 175.708 -2.013 RESID 70 (T): CB 69.820 69.820 69.361 0.459 RESID 70 (T): H 8.284 8.284 8.011 0.273 N HA C CA CB H RESID 3 (T): 17.461 ----- 0.139 ----- 1.645 -0.766 RESID 4 (A): 5.698 ----- -0.259 ----- 0.745 -1.434 RESID 5 (M): 15.761 ----- -0.570 ----- 1.417 -3.119 RESID 6 (A): 12.366 ----- 1.120 ----- 4.340 -3.591 RESID 7 (T): 6.640 ----- 1.095 ----- 2.042 -2.828 RESID 8 (T): 17.689 ----- 2.612 ----- 0.012 0.679 RESID 9 (M): 8.292 ----- 0.612 ----- -1.458 -3.684 RESID 10 (E): 24.719 ----- 0.832 ----- 1.995 -3.016 RESID 11 (Q): 16.966 ----- 0.440 ----- 0.169 0.848 RESID 12 (E): -0.141 ----- 0.290 ----- 4.505 -3.494 RESID 13 (I): -23.959 ----- 1.851 ----- 3.174 -0.770 RESID 14 (C): -34.492 ----- 2.973 ----- 2.506 0.117 RESID 15 (A): -36.130 ----- -0.166 ----- 0.211 -0.388 RESID 16 (H): -24.691 ----- -0.905 ----- -2.874 0.387 RESID 17 (S): 0.750 ----- -0.349 ----- -2.673 -2.890 RESID 18 (M): -16.042 ----- -0.413 ----- 0.837 2.433 RESID 19 (T): -8.037 ----- 1.303 ----- 1.824 1.700 RESID 20 (F): -16.504 ----- -0.671 ----- 0.548 -2.938 RESID 21 (E): -14.814 ----- -0.285 ----- 1.414 -3.403 RESID 22 (E): -13.240 ----- -1.088 ----- 1.516 -2.623 RESID 23 (C): -16.240 ----- ----- ----- 3.245 -2.688 RESID 24 (P): ----- ----- -0.548 ----- 3.792 ----- RESID 25 (K): -16.648 ----- -0.791 ----- 3.120 0.628 RESID 26 (C): -16.400 ----- 0.114 ----- 2.853 -3.263 RESID 27 (S): -0.167 ----- ----- ----- ----- -2.546 RESID 28 (A): 3.348 ----- 1.351 ----- 0.488 -1.602 RESID 29 (L): -15.466 ----- -0.668 ----- 1.002 -0.127 RESID 30 (Q): -15.940 ----- -1.725 ----- 2.482 0.474 RESID 31 (Y): -13.673 ----- -0.456 ----- 4.054 -0.070 RESID 32 (R): -17.666 ----- 0.361 ----- 1.325 0.716 RESID 33 (N): -15.387 ----- -0.252 ----- -1.333 -2.058 RESID 34 (G): -7.921 ----- 0.392 ----- ----- -0.225 RESID 35 (F): -19.507 ----- 0.994 ----- 2.767 -0.138 RESID 36 (Y): -25.185 ----- -0.031 ----- 3.944 -2.771 RESID 37 (L): -20.019 ----- -0.016 ----- 4.038 -2.252 RESID 38 (L): -24.451 ----- -1.079 ----- 7.553 -0.204 RESID 39 (K): -16.425 ----- -1.036 ----- 7.436 0.431 RESID 40 (Y): -21.073 ----- ----- ----- 5.679 0.442 RESID 41 (D): -27.878 ----- 1.730 ----- 9.508 0.425 RESID 42 (E): -1.827 ----- -0.070 ----- -1.373 5.436 RESID 43 (E): -23.469 ----- -0.500 ----- 7.341 -0.954 RESID 44 (W): -20.316 ----- 3.285 ----- 4.980 -2.190 RESID 45 (Y): -19.925 ----- ----- ----- 9.457 0.151 RESID 46 (P): ----- ----- -0.297 ----- 1.533 ----- RESID 47 (E): -21.801 ----- ----- ----- -2.343 -0.015 RESID 48 (E): -27.069 ----- ----- ----- ----- -0.075 RESID 49 (L): -26.978 ----- -0.621 ----- 1.279 -0.493 RESID 50 (L): -17.752 ----- -1.259 ----- 0.874 0.304 RESID 51 (T): 3.951 ----- -0.569 ----- 5.240 -2.777 RESID 52 (D): -23.955 ----- -1.509 ----- -0.026 0.549 RESID 53 (G): -19.614 ----- -1.423 ----- ----- -0.979 RESID 54 (E): -26.013 ----- -1.840 ----- 0.609 -0.286 RESID 55 (D): -21.210 ----- 0.010 ----- 6.095 0.376 RESID 56 (D): -19.698 ----- 0.172 ----- 1.478 -0.099 RESID 57 (V): -20.476 ----- -1.742 ----- 1.343 0.389 RESID 58 (F): -20.588 ----- -2.653 ----- 2.964 -2.341 RESID 59 (D): -24.843 ----- ----- ----- 3.123 0.445 RESID 60 (P): ----- ----- 0.862 ----- 1.515 ----- RESID 61 (D): -19.220 ----- 1.370 ----- 0.674 0.083 RESID 62 (L): -22.793 ----- 1.316 ----- -0.462 0.740 RESID 63 (D): -26.544 ----- 0.465 ----- -0.058 -0.209 RESID 64 (M): -29.824 ----- ----- ----- 2.575 -2.947 RESID 65 (E): -33.289 ----- -2.019 ----- 3.271 -0.968 RESID 66 (V): -23.781 ----- -2.614 ----- 2.175 -0.325 RESID 67 (V): -25.541 ----- -2.466 ----- 2.502 0.566 RESID 68 (F): -24.893 ----- -1.669 ----- 0.920 0.026 RESID 69 (E): -24.311 ----- -2.348 ----- -0.139 -0.085 RESID 70 (T): -18.223 ----- -2.013 ----- 0.459 0.273 DATA CS_STAT_INFO N RMS: 20.119 ppm Count: 66 Average Difference: 13.745 +/- 14.804 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 1 Average Difference: -0.418 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.330 ppm Count: 61 Average Difference: 0.161 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 3.374 ppm Count: 65 Average Difference: -2.144 +/- 2.626 ppm DATA CS_STAT_INFO HN RMS: 1.832 ppm Count: 66 Average Difference: 0.744 +/- 1.688 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 139.648 139.648 116.385 23.263 RESID 2 (S): C 174.804 174.804 174.253 0.551 RESID 2 (S): CB 63.961 63.961 64.716 -0.755 RESID 2 (S): H 8.157 8.157 8.162 -0.005 RESID 3 (T): N 137.305 137.305 117.197 20.108 RESID 3 (T): C 174.266 174.266 173.991 0.275 RESID 3 (T): CB 70.406 70.406 69.567 0.839 RESID 3 (T): H 7.531 7.531 8.387 -0.856 RESID 4 (A): N 137.305 137.305 129.920 7.385 RESID 4 (A): C 177.557 177.557 176.902 0.655 RESID 4 (A): CB 20.601 20.601 20.305 0.296 RESID 4 (A): H 6.807 6.807 8.271 -1.464 RESID 5 (M): N 137.109 137.109 123.064 14.045 RESID 5 (M): C 175.910 175.910 174.786 1.124 RESID 5 (M): CB 33.199 33.199 32.789 0.410 RESID 5 (M): H 5.242 5.242 8.556 -3.314 RESID 6 (A): N 136.914 136.914 129.064 7.850 RESID 6 (A): C 177.841 177.841 176.976 0.865 RESID 6 (A): CB 21.187 21.187 20.840 0.347 RESID 6 (A): H 5.223 5.223 8.392 -3.169 RESID 7 (T): N 113.281 113.281 115.741 -2.460 RESID 7 (T): C 174.783 174.783 174.639 0.144 RESID 7 (T): CB 69.234 69.234 69.034 0.200 RESID 7 (T): H 5.233 5.233 8.373 -3.140 RESID 8 (T): N 134.375 134.375 122.846 11.529 RESID 8 (T): C 176.149 176.149 173.954 2.195 RESID 8 (T): CB 70.113 70.113 70.232 -0.119 RESID 8 (T): H 8.381 8.381 8.425 -0.044 RESID 9 (M): N 132.812 132.812 125.615 7.197 RESID 9 (M): C 176.317 176.317 175.475 0.842 RESID 9 (M): CB 32.320 32.320 34.369 -2.049 RESID 9 (M): H 5.252 5.252 8.506 -3.254 RESID 10 (E): N 139.844 139.844 125.244 14.600 RESID 10 (E): C 176.344 176.344 176.930 -0.586 RESID 10 (E): CB 30.269 30.269 30.404 -0.135 RESID 10 (E): H 5.673 5.673 8.674 -3.001 RESID 11 (Q): N 134.961 134.961 122.897 12.064 RESID 11 (Q): C 175.611 175.611 176.166 -0.555 RESID 11 (Q): CB 29.683 29.683 28.892 0.791 RESID 11 (Q): H 8.538 8.538 8.598 -0.060 RESID 12 (E): N 117.969 117.969 118.876 -0.907 RESID 12 (E): C 175.333 175.333 176.249 -0.916 RESID 12 (E): CB 33.785 33.785 29.793 3.992 RESID 12 (E): H 5.193 5.193 8.042 -2.849 RESID 13 (I): N 90.234 90.234 123.886 -33.652 RESID 13 (I): C 175.997 175.997 176.113 -0.116 RESID 13 (I): CB 41.109 41.109 37.914 3.195 RESID 13 (I): H 6.817 6.817 8.589 -1.772 RESID 14 (C): N 90.625 90.625 124.939 -34.314 RESID 14 (C): C 177.200 177.200 177.008 0.192 RESID 14 (C): CB 33.492 33.492 28.256 5.236 RESID 14 (C): H 8.235 8.235 8.628 -0.393 RESID 15 (A): N 91.016 91.016 124.195 -33.179 RESID 15 (A): C 177.920 177.920 177.810 0.110 RESID 15 (A): CB 19.136 19.136 18.031 1.105 RESID 15 (A): H 8.274 8.274 8.209 0.065 RESID 16 (H): N 91.406 91.406 119.062 -27.656 RESID 16 (H): C 174.638 174.638 174.594 0.044 RESID 16 (H): CB 28.511 28.511 30.567 -2.056 RESID 16 (H): H 8.411 8.411 8.105 0.306 RESID 17 (S): N 112.891 112.891 120.346 -7.455 RESID 17 (S): C 172.992 172.992 173.864 -0.872 RESID 17 (S): CB 62.496 62.496 63.148 -0.652 RESID 17 (S): H 5.370 5.370 8.148 -2.778 RESID 18 (M): N 104.492 104.492 123.452 -18.960 RESID 18 (M): C 174.174 174.174 175.585 -1.411 RESID 18 (M): CB 37.007 37.007 35.815 1.192 RESID 18 (M): H 10.103 10.103 8.180 1.923 RESID 19 (T): N 104.297 104.297 119.036 -14.739 RESID 19 (T): C 174.626 174.626 176.347 -1.721 RESID 19 (T): CB 70.406 70.406 68.655 1.751 RESID 19 (T): H 10.073 10.073 8.824 1.249 RESID 20 (F): N 104.297 104.297 120.966 -16.669 RESID 20 (F): C 177.239 177.239 176.195 1.044 RESID 20 (F): CB 39.351 39.351 39.137 0.214 RESID 20 (F): H 5.536 5.536 8.426 -2.890 RESID 21 (E): N 104.297 104.297 117.496 -13.199 RESID 21 (E): C 177.414 177.414 178.524 -1.110 RESID 21 (E): CB 30.562 30.562 30.059 0.503 RESID 21 (E): H 5.418 5.418 7.977 -2.559 RESID 22 (E): N 104.102 104.102 121.541 -17.439 RESID 22 (E): C 175.998 175.998 178.953 -2.955 RESID 22 (E): CB 31.148 31.148 29.680 1.468 RESID 22 (E): H 5.233 5.233 8.327 -3.094 RESID 23 (C): N 104.102 104.102 117.564 -13.462 RESID 23 (C): CB 29.976 29.976 25.741 4.235 RESID 23 (C): H 4.988 4.988 8.037 -3.049 RESID 24 (P): C 177.793 177.793 178.867 -1.074 RESID 24 (P): CB 34.664 34.664 31.464 3.200 RESID 25 (K): N 102.539 102.539 119.840 -17.301 RESID 25 (K): C 178.891 178.891 179.039 -0.148 RESID 25 (K): CB 34.664 34.664 32.176 2.488 RESID 25 (K): H 8.069 8.069 7.909 0.160 RESID 26 (C): N 102.539 102.539 118.301 -15.762 RESID 26 (C): C 177.188 177.188 177.015 0.173 RESID 26 (C): CB 30.562 30.562 27.517 3.045 RESID 26 (C): H 5.184 5.184 7.937 -2.753 RESID 27 (S): N 113.867 113.867 115.935 -2.068 RESID 27 (S): H 5.438 5.438 7.873 -2.435 RESID 28 (A): N 123.437 123.437 125.383 -1.946 RESID 28 (A): C 178.400 178.400 179.241 -0.841 RESID 28 (A): CB 17.379 17.379 18.078 -0.699 RESID 28 (A): H 5.673 5.673 8.089 -2.416 RESID 29 (L): N 101.758 101.758 118.337 -16.579 RESID 29 (L): C 177.715 177.715 179.192 -1.477 RESID 29 (L): CB 43.160 43.160 41.428 1.732 RESID 29 (L): H 7.971 7.971 7.797 0.174 RESID 30 (Q): N 101.563 101.563 117.050 -15.487 RESID 30 (Q): C 175.829 175.829 178.192 -2.363 RESID 30 (Q): CB 30.562 30.562 29.054 1.508 RESID 30 (Q): H 7.892 7.892 7.785 0.107 RESID 31 (Y): N 100.977 100.977 115.208 -14.231 RESID 31 (Y): C 176.074 176.074 176.757 -0.683 RESID 31 (Y): CB 41.402 41.402 37.942 3.460 RESID 31 (Y): H 8.117 8.117 7.942 0.175 RESID 32 (R): N 100.391 100.391 119.510 -19.119 RESID 32 (R): C 175.924 175.924 177.006 -1.082 RESID 32 (R): CB 31.441 31.441 30.332 1.109 RESID 32 (R): H 7.961 7.961 7.596 0.365 RESID 33 (N): N 100.391 100.391 115.710 -15.319 RESID 33 (N): C 175.488 175.488 174.644 0.844 RESID 33 (N): CB 38.472 38.472 39.307 -0.835 RESID 33 (N): H 5.301 5.301 7.750 -2.449 RESID 34 (G): N 100.195 100.195 107.642 -7.447 RESID 34 (G): C 173.894 173.894 174.064 -0.170 RESID 34 (G): H 8.303 8.303 8.771 -0.468 RESID 35 (F): N 100.195 100.195 119.515 -19.320 RESID 35 (F): C 175.393 175.393 177.331 -1.938 RESID 35 (F): CB 42.281 42.281 40.028 2.253 RESID 35 (F): H 7.746 7.746 8.403 -0.657 RESID 36 (Y): N 100.195 100.195 120.162 -19.967 RESID 36 (Y): C 175.157 175.157 174.828 0.329 RESID 36 (Y): CB 42.867 42.867 38.045 4.822 RESID 36 (Y): H 5.448 5.448 8.476 -3.028 RESID 37 (L): N 100.195 100.195 120.468 -20.273 RESID 37 (L): C 176.500 176.500 176.182 0.318 RESID 37 (L): CB 46.675 46.675 44.024 2.651 RESID 37 (L): H 5.242 5.242 7.027 -1.785 RESID 38 (L): N 100.000 100.000 125.281 -25.281 RESID 38 (L): C 176.636 176.636 178.053 -1.417 RESID 38 (L): CB 49.605 49.605 41.646 7.959 RESID 38 (L): H 8.333 8.333 8.536 -0.203 RESID 39 (K): N 99.609 99.609 118.314 -18.705 RESID 39 (K): C 175.954 175.954 177.139 -1.185 RESID 39 (K): CB 39.937 39.937 32.082 7.855 RESID 39 (K): H 8.372 8.372 7.901 0.471 RESID 40 (Y): N 99.609 99.609 119.863 -20.254 RESID 40 (Y): CB 44.332 44.332 38.572 5.761 RESID 40 (Y): H 8.137 8.137 7.513 0.624 RESID 41 (D): N 99.023 99.023 125.026 -26.003 RESID 41 (D): C 176.291 176.291 174.242 2.049 RESID 41 (D): CB 51.949 51.949 43.350 8.599 RESID 41 (D): H 8.254 8.254 7.837 0.417 RESID 42 (E): N 120.703 120.703 119.581 1.122 RESID 42 (E): C 176.561 176.561 176.726 -0.165 RESID 42 (E): CB 30.562 30.562 31.196 -0.634 RESID 42 (E): H 13.877 13.877 8.118 5.759 RESID 43 (E): N 98.828 98.828 120.631 -21.803 RESID 43 (E): C 176.291 176.291 176.991 -0.700 RESID 43 (E): CB 37.300 37.300 29.586 7.714 RESID 43 (E): H 7.716 7.716 8.620 -0.904 RESID 44 (W): N 98.828 98.828 119.238 -20.410 RESID 44 (W): C 179.291 179.291 175.812 3.479 RESID 44 (W): CB 34.664 34.664 28.969 5.695 RESID 44 (W): H 5.497 5.497 7.388 -1.891 RESID 45 (Y): N 98.633 98.633 119.510 -20.877 RESID 45 (Y): CB 45.504 45.504 37.388 8.116 RESID 45 (Y): H 8.597 8.597 8.281 0.316 RESID 46 (P): C 176.789 176.789 175.788 1.001 RESID 46 (P): CB 33.492 33.492 32.235 1.257 RESID 47 (E): N 98.438 98.438 119.822 -21.384 RESID 47 (E): CB 27.047 27.047 29.603 -2.556 RESID 47 (E): H 8.235 8.235 7.951 0.284 RESID 48 (E): N 97.656 97.656 123.281 -25.625 RESID 48 (E): H 8.391 8.391 7.907 0.484 RESID 49 (L): N 97.656 97.656 128.024 -30.368 RESID 49 (L): C 176.939 176.939 177.782 -0.843 RESID 49 (L): CB 43.160 43.160 42.228 0.932 RESID 49 (L): H 8.215 8.215 9.063 -0.848 RESID 50 (L): N 97.266 97.266 117.947 -20.681 RESID 50 (L): C 177.384 177.384 176.766 0.618 RESID 50 (L): CB 43.160 43.160 41.948 1.212 RESID 50 (L): H 8.000 8.000 8.233 -0.233 RESID 51 (T): N 114.062 114.062 107.197 6.865 RESID 51 (T): C 174.158 174.158 174.130 0.028 RESID 51 (T): CB 73.922 73.922 69.992 3.930 RESID 51 (T): H 5.184 5.184 7.573 -2.389 RESID 52 (D): N 97.070 97.070 129.026 -31.956 RESID 52 (D): C 176.584 176.584 177.100 -0.516 RESID 52 (D): CB 41.402 41.402 39.622 1.780 RESID 52 (D): H 8.108 8.108 8.859 -0.751 RESID 53 (G): N 97.070 97.070 110.034 -12.964 RESID 53 (G): C 174.215 174.215 174.909 -0.694 RESID 53 (G): H 7.990 7.990 8.414 -0.424 RESID 54 (E): N 96.680 96.680 119.756 -23.076 RESID 54 (E): C 175.982 175.982 176.932 -0.950 RESID 54 (E): CB 30.269 30.269 29.397 0.872 RESID 54 (E): H 7.726 7.726 8.212 -0.486 RESID 55 (D): N 96.484 96.484 117.837 -21.353 RESID 55 (D): C 175.857 175.857 176.135 -0.278 RESID 55 (D): CB 46.968 46.968 40.529 6.439 RESID 55 (D): H 8.440 8.440 8.202 0.238 RESID 56 (D): N 96.484 96.484 115.332 -18.848 RESID 56 (D): C 175.795 175.795 174.963 0.832 RESID 56 (D): CB 40.816 40.816 39.484 1.331 RESID 56 (D): H 7.756 7.756 8.611 -0.855 RESID 57 (V): N 96.094 96.094 115.878 -19.784 RESID 57 (V): C 175.567 175.567 177.182 -1.615 RESID 57 (V): CB 33.199 33.199 32.826 0.373 RESID 57 (V): H 8.274 8.274 7.952 0.322 RESID 58 (F): N 96.094 96.094 117.130 -21.036 RESID 58 (F): C 174.537 174.537 176.828 -2.291 RESID 58 (F): CB 41.109 41.109 37.318 3.791 RESID 58 (F): H 5.262 5.262 8.406 -3.144 RESID 59 (D): N 95.898 95.898 120.809 -24.911 RESID 59 (D): CB 42.281 42.281 37.992 4.289 RESID 59 (D): H 8.411 8.411 7.987 0.424 RESID 60 (P): C 176.830 176.830 175.843 0.987 RESID 60 (P): CB 33.199 33.199 31.968 1.231 RESID 61 (D): N 95.508 95.508 117.604 -22.096 RESID 61 (D): C 176.348 176.348 175.720 0.628 RESID 61 (D): CB 39.644 39.644 39.211 0.433 RESID 61 (D): H 8.147 8.147 7.633 0.514 RESID 62 (L): N 95.313 95.313 119.974 -24.661 RESID 62 (L): C 177.087 177.087 175.307 1.780 RESID 62 (L): CB 43.746 43.746 42.872 0.874 RESID 62 (L): H 8.333 8.333 7.281 1.052 RESID 63 (D): N 95.313 95.313 125.171 -29.858 RESID 63 (D): C 176.075 176.075 175.075 1.000 RESID 63 (D): CB 41.988 41.988 41.790 0.198 RESID 63 (D): H 8.127 8.127 8.356 -0.229 RESID 64 (M): N 95.313 95.313 123.739 -28.426 RESID 64 (M): CB 36.422 36.422 35.542 0.880 RESID 64 (M): H 5.575 5.575 8.227 -2.652 RESID 65 (E): N 95.117 95.117 123.652 -28.535 RESID 65 (E): C 176.208 176.208 177.153 -0.945 RESID 65 (E): CB 32.027 32.027 29.344 2.683 RESID 65 (E): H 8.225 8.225 8.867 -0.642 RESID 66 (V): N 95.117 95.117 117.222 -22.105 RESID 66 (V): C 175.656 175.656 177.173 -1.517 RESID 66 (V): CB 33.785 33.785 31.442 2.344 RESID 66 (V): H 8.010 8.010 8.041 -0.031 RESID 67 (V): N 94.922 94.922 116.562 -21.640 RESID 67 (V): C 175.643 175.643 177.460 -1.817 RESID 67 (V): CB 34.078 34.078 31.939 2.139 RESID 67 (V): H 8.000 8.000 7.200 0.800 RESID 68 (F): N 94.531 94.531 114.622 -20.091 RESID 68 (F): C 175.499 175.499 176.909 -1.410 RESID 68 (F): CB 40.230 40.230 38.457 1.773 RESID 68 (F): H 7.912 7.912 7.103 0.809 RESID 69 (E): N 94.141 94.141 122.148 -28.007 RESID 69 (E): C 176.182 176.182 176.692 -0.510 RESID 69 (E): CB 29.976 29.976 27.846 2.130 RESID 69 (E): H 8.323 8.323 7.723 0.600 RESID 70 (T): N 93.750 93.750 115.148 -21.398 RESID 70 (T): C 173.695 173.695 175.349 -1.654 RESID 70 (T): CB 69.820 69.820 69.503 0.317 RESID 70 (T): H 8.284 8.284 8.230 0.054 N HA C CA CB H RESID 3 (T): 20.108 ----- 0.275 ----- 0.839 -0.856 RESID 4 (A): 7.385 ----- 0.655 ----- 0.296 -1.464 RESID 5 (M): 14.045 ----- 1.124 ----- 0.410 -3.314 RESID 6 (A): 7.850 ----- 0.865 ----- 0.347 -3.169 RESID 7 (T): -2.460 ----- 0.144 ----- 0.200 -3.140 RESID 8 (T): 11.529 ----- 2.195 ----- -0.119 -0.044 RESID 9 (M): 7.197 ----- 0.842 ----- -2.049 -3.254 RESID 10 (E): 14.600 ----- -0.586 ----- -0.135 -3.001 RESID 11 (Q): 12.064 ----- -0.555 ----- 0.791 -0.060 RESID 12 (E): -0.907 ----- -0.916 ----- 3.992 -2.849 RESID 13 (I): -33.652 ----- -0.116 ----- 3.195 -1.772 RESID 14 (C): -34.314 ----- 0.192 ----- 5.236 -0.393 RESID 15 (A): -33.179 ----- 0.110 ----- 1.105 0.065 RESID 16 (H): -27.656 ----- 0.044 ----- -2.056 0.306 RESID 17 (S): -7.455 ----- -0.872 ----- -0.652 -2.778 RESID 18 (M): -18.960 ----- -1.411 ----- 1.192 1.923 RESID 19 (T): -14.739 ----- -1.721 ----- 1.751 1.249 RESID 20 (F): -16.669 ----- 1.044 ----- 0.214 -2.890 RESID 21 (E): -13.199 ----- -1.110 ----- 0.503 -2.559 RESID 22 (E): -17.439 ----- -2.955 ----- 1.468 -3.094 RESID 23 (C): -13.462 ----- ----- ----- 4.235 -3.049 RESID 24 (P): ----- ----- -1.074 ----- 3.200 ----- RESID 25 (K): -17.301 ----- -0.148 ----- 2.488 0.160 RESID 26 (C): -15.762 ----- 0.173 ----- 3.045 -2.753 RESID 27 (S): -2.068 ----- ----- ----- ----- -2.435 RESID 28 (A): -1.946 ----- -0.841 ----- -0.699 -2.416 RESID 29 (L): -16.579 ----- -1.477 ----- 1.732 0.174 RESID 30 (Q): -15.487 ----- -2.363 ----- 1.508 0.107 RESID 31 (Y): -14.231 ----- -0.683 ----- 3.460 0.175 RESID 32 (R): -19.119 ----- -1.082 ----- 1.109 0.365 RESID 33 (N): -15.319 ----- 0.844 ----- -0.835 -2.449 RESID 34 (G): -7.447 ----- -0.170 ----- ----- -0.468 RESID 35 (F): -19.320 ----- -1.938 ----- 2.253 -0.657 RESID 36 (Y): -19.967 ----- 0.329 ----- 4.822 -3.028 RESID 37 (L): -20.273 ----- 0.318 ----- 2.651 -1.785 RESID 38 (L): -25.281 ----- -1.417 ----- 7.959 -0.203 RESID 39 (K): -18.705 ----- -1.185 ----- 7.855 0.471 RESID 40 (Y): -20.254 ----- ----- ----- 5.761 0.624 RESID 41 (D): -26.003 ----- 2.049 ----- 8.599 0.417 RESID 42 (E): 1.122 ----- -0.165 ----- -0.634 5.759 RESID 43 (E): -21.803 ----- -0.700 ----- 7.714 -0.904 RESID 44 (W): -20.410 ----- 3.479 ----- 5.695 -1.891 RESID 45 (Y): -20.877 ----- ----- ----- 8.116 0.316 RESID 46 (P): ----- ----- 1.001 ----- 1.257 ----- RESID 47 (E): -21.384 ----- ----- ----- -2.556 0.284 RESID 48 (E): -25.625 ----- ----- ----- ----- 0.484 RESID 49 (L): -30.368 ----- -0.843 ----- 0.932 -0.848 RESID 50 (L): -20.681 ----- 0.618 ----- 1.212 -0.233 RESID 51 (T): 6.865 ----- 0.028 ----- 3.930 -2.389 RESID 52 (D): -31.956 ----- -0.516 ----- 1.780 -0.751 RESID 53 (G): -12.964 ----- -0.694 ----- ----- -0.424 RESID 54 (E): -23.076 ----- -0.950 ----- 0.872 -0.486 RESID 55 (D): -21.353 ----- -0.278 ----- 6.439 0.238 RESID 56 (D): -18.848 ----- 0.832 ----- 1.331 -0.855 RESID 57 (V): -19.784 ----- -1.615 ----- 0.373 0.322 RESID 58 (F): -21.036 ----- -2.291 ----- 3.791 -3.144 RESID 59 (D): -24.911 ----- ----- ----- 4.289 0.424 RESID 60 (P): ----- ----- 0.987 ----- 1.231 ----- RESID 61 (D): -22.096 ----- 0.628 ----- 0.433 0.514 RESID 62 (L): -24.661 ----- 1.780 ----- 0.874 1.052 RESID 63 (D): -29.858 ----- 1.000 ----- 0.198 -0.229 RESID 64 (M): -28.426 ----- ----- ----- 0.880 -2.652 RESID 65 (E): -28.535 ----- -0.945 ----- 2.683 -0.642 RESID 66 (V): -22.105 ----- -1.517 ----- 2.344 -0.031 RESID 67 (V): -21.640 ----- -1.817 ----- 2.139 0.800 RESID 68 (F): -20.091 ----- -1.410 ----- 1.773 0.809 RESID 69 (E): -28.007 ----- -0.510 ----- 2.130 0.600 RESID 70 (T): -21.398 ----- -1.654 ----- 0.317 0.054 DATA CS_STAT_INFO N RMS: 20.144 ppm Count: 66 Average Difference: 14.621 +/- 13.963 ppm DATA CS_STAT_INFO HA RMS: 0.045 ppm Count: 1 Average Difference: 0.045 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 61 Average Difference: 0.269 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 3.273 ppm Count: 65 Average Difference: -2.069 +/- 2.556 ppm DATA CS_STAT_INFO HN RMS: 1.817 ppm Count: 66 Average Difference: 0.783 +/- 1.652 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 139.648 139.648 119.299 20.349 RESID 2 (S): C 174.804 174.804 174.173 0.631 RESID 2 (S): CB 63.961 63.961 64.086 -0.125 RESID 2 (S): H 8.157 8.157 8.249 -0.092 RESID 3 (T): N 137.305 137.305 119.111 18.194 RESID 3 (T): C 174.266 174.266 173.757 0.509 RESID 3 (T): CB 70.406 70.406 69.855 0.551 RESID 3 (T): H 7.531 7.531 8.249 -0.718 RESID 4 (A): N 137.305 137.305 127.768 9.537 RESID 4 (A): C 177.557 177.557 177.468 0.089 RESID 4 (A): CB 20.601 20.601 19.230 1.371 RESID 4 (A): H 6.807 6.807 8.217 -1.410 RESID 5 (M): N 137.109 137.109 123.137 13.972 RESID 5 (M): C 175.910 175.910 176.008 -0.098 RESID 5 (M): CB 33.199 33.199 32.185 1.014 RESID 5 (M): H 5.242 5.242 8.644 -3.402 RESID 6 (A): N 136.914 136.914 118.725 18.189 RESID 6 (A): C 177.841 177.841 177.017 0.824 RESID 6 (A): CB 21.187 21.187 16.927 4.260 RESID 6 (A): H 5.223 5.223 8.284 -3.061 RESID 7 (T): N 113.281 113.281 106.961 6.320 RESID 7 (T): C 174.783 174.783 173.991 0.792 RESID 7 (T): CB 69.234 69.234 67.413 1.821 RESID 7 (T): H 5.233 5.233 8.363 -3.130 RESID 8 (T): N 134.375 134.375 115.998 18.377 RESID 8 (T): C 176.149 176.149 175.136 1.013 RESID 8 (T): CB 70.113 70.113 69.364 0.749 RESID 8 (T): H 8.381 8.381 7.849 0.532 RESID 9 (M): N 132.812 132.812 122.363 10.449 RESID 9 (M): C 176.317 176.317 176.287 0.030 RESID 9 (M): CB 32.320 32.320 33.020 -0.701 RESID 9 (M): H 5.252 5.252 8.412 -3.160 RESID 10 (E): N 139.844 139.844 114.150 25.694 RESID 10 (E): C 176.344 176.344 174.766 1.578 RESID 10 (E): CB 30.269 30.269 27.629 2.640 RESID 10 (E): H 5.673 5.673 8.844 -3.171 RESID 11 (Q): N 134.961 134.961 116.621 18.340 RESID 11 (Q): C 175.611 175.611 174.748 0.863 RESID 11 (Q): CB 29.683 29.683 29.466 0.217 RESID 11 (Q): H 8.538 8.538 7.826 0.712 RESID 12 (E): N 117.969 117.969 122.007 -4.038 RESID 12 (E): C 175.333 175.333 175.991 -0.658 RESID 12 (E): CB 33.785 33.785 28.715 5.070 RESID 12 (E): H 5.193 5.193 8.965 -3.772 RESID 13 (I): N 90.234 90.234 112.084 -21.850 RESID 13 (I): C 175.997 175.997 176.282 -0.285 RESID 13 (I): CB 41.109 41.109 36.742 4.367 RESID 13 (I): H 6.817 6.817 8.020 -1.203 RESID 14 (C): N 90.625 90.625 120.828 -30.203 RESID 14 (C): C 177.200 177.200 175.869 1.331 RESID 14 (C): CB 33.492 33.492 29.334 4.158 RESID 14 (C): H 8.235 8.235 8.136 0.099 RESID 15 (A): N 91.016 91.016 126.272 -35.256 RESID 15 (A): C 177.920 177.920 178.891 -0.971 RESID 15 (A): CB 19.136 19.136 18.979 0.157 RESID 15 (A): H 8.274 8.274 8.651 -0.377 RESID 16 (H): N 91.406 91.406 115.488 -24.082 RESID 16 (H): C 174.638 174.638 175.553 -0.915 RESID 16 (H): CB 28.511 28.511 30.311 -1.800 RESID 16 (H): H 8.411 8.411 8.754 -0.343 RESID 17 (S): N 112.891 112.891 109.870 3.021 RESID 17 (S): C 172.992 172.992 173.880 -0.888 RESID 17 (S): CB 62.496 62.496 64.023 -1.527 RESID 17 (S): H 5.370 5.370 8.009 -2.639 RESID 18 (M): N 104.492 104.492 122.535 -18.043 RESID 18 (M): C 174.174 174.174 175.972 -1.798 RESID 18 (M): CB 37.007 37.007 34.487 2.520 RESID 18 (M): H 10.103 10.103 7.692 2.411 RESID 19 (T): N 104.297 104.297 112.760 -8.463 RESID 19 (T): C 174.626 174.626 174.746 -0.120 RESID 19 (T): CB 70.406 70.406 69.829 0.577 RESID 19 (T): H 10.073 10.073 8.115 1.958 RESID 20 (F): N 104.297 104.297 121.611 -17.314 RESID 20 (F): C 177.239 177.239 177.718 -0.479 RESID 20 (F): CB 39.351 39.351 39.123 0.229 RESID 20 (F): H 5.536 5.536 8.616 -3.080 RESID 21 (E): N 104.297 104.297 118.680 -14.383 RESID 21 (E): C 177.414 177.414 177.802 -0.388 RESID 21 (E): CB 30.562 30.562 28.939 1.623 RESID 21 (E): H 5.418 5.418 8.815 -3.397 RESID 22 (E): N 104.102 104.102 117.414 -13.312 RESID 22 (E): C 175.998 175.998 177.242 -1.244 RESID 22 (E): CB 31.148 31.148 29.819 1.329 RESID 22 (E): H 5.233 5.233 7.666 -2.433 RESID 23 (C): N 104.102 104.102 120.288 -16.186 RESID 23 (C): CB 29.976 29.976 26.125 3.852 RESID 23 (C): H 4.988 4.988 7.408 -2.420 RESID 24 (P): C 177.793 177.793 178.667 -0.874 RESID 24 (P): CB 34.664 34.664 30.959 3.705 RESID 25 (K): N 102.539 102.539 117.446 -14.907 RESID 25 (K): C 178.891 178.891 178.937 -0.046 RESID 25 (K): CB 34.664 34.664 31.536 3.128 RESID 25 (K): H 8.069 8.069 7.577 0.492 RESID 26 (C): N 102.539 102.539 117.994 -15.455 RESID 26 (C): C 177.188 177.188 177.103 0.085 RESID 26 (C): CB 30.562 30.562 27.930 2.632 RESID 26 (C): H 5.184 5.184 7.733 -2.549 RESID 27 (S): N 113.867 113.867 115.862 -1.995 RESID 27 (S): H 5.438 5.438 7.838 -2.400 RESID 28 (A): N 123.437 123.437 124.682 -1.245 RESID 28 (A): C 178.400 178.400 177.159 1.241 RESID 28 (A): CB 17.379 17.379 17.852 -0.473 RESID 28 (A): H 5.673 5.673 8.038 -2.365 RESID 29 (L): N 101.758 101.758 125.974 -24.216 RESID 29 (L): C 177.715 177.715 178.877 -1.162 RESID 29 (L): CB 43.160 43.160 41.904 1.256 RESID 29 (L): H 7.971 7.971 7.810 0.161 RESID 30 (Q): N 101.563 101.563 118.933 -17.370 RESID 30 (Q): C 175.829 175.829 177.975 -2.146 RESID 30 (Q): CB 30.562 30.562 28.080 2.482 RESID 30 (Q): H 7.892 7.892 8.461 -0.569 RESID 31 (Y): N 100.977 100.977 116.285 -15.308 RESID 31 (Y): C 176.074 176.074 177.230 -1.156 RESID 31 (Y): CB 41.402 41.402 38.149 3.253 RESID 31 (Y): H 8.117 8.117 8.121 -0.004 RESID 32 (R): N 100.391 100.391 119.417 -19.026 RESID 32 (R): C 175.924 175.924 178.461 -2.537 RESID 32 (R): CB 31.441 31.441 30.210 1.231 RESID 32 (R): H 7.961 7.961 7.877 0.084 RESID 33 (N): N 100.391 100.391 115.984 -15.593 RESID 33 (N): C 175.488 175.488 176.877 -1.389 RESID 33 (N): CB 38.472 38.472 39.073 -0.601 RESID 33 (N): H 5.301 5.301 7.770 -2.469 RESID 34 (G): N 100.195 100.195 106.313 -6.118 RESID 34 (G): C 173.894 173.894 175.021 -1.127 RESID 34 (G): H 8.303 8.303 8.322 -0.019 RESID 35 (F): N 100.195 100.195 120.953 -20.758 RESID 35 (F): C 175.393 175.393 174.837 0.556 RESID 35 (F): CB 42.281 42.281 39.687 2.594 RESID 35 (F): H 7.746 7.746 7.867 -0.121 RESID 36 (Y): N 100.195 100.195 119.837 -19.642 RESID 36 (Y): C 175.157 175.157 174.121 1.036 RESID 36 (Y): CB 42.867 42.867 39.401 3.466 RESID 36 (Y): H 5.448 5.448 8.074 -2.626 RESID 37 (L): N 100.195 100.195 125.019 -24.824 RESID 37 (L): C 176.500 176.500 176.681 -0.181 RESID 37 (L): CB 46.675 46.675 44.343 2.332 RESID 37 (L): H 5.242 5.242 8.035 -2.793 RESID 38 (L): N 100.000 100.000 121.959 -21.959 RESID 38 (L): C 176.636 176.636 179.021 -2.385 RESID 38 (L): CB 49.605 49.605 41.275 8.330 RESID 38 (L): H 8.333 8.333 8.945 -0.612 RESID 39 (K): N 99.609 99.609 119.902 -20.293 RESID 39 (K): C 175.954 175.954 178.234 -2.280 RESID 39 (K): CB 39.937 39.937 32.044 7.893 RESID 39 (K): H 8.372 8.372 8.539 -0.167 RESID 40 (Y): N 99.609 99.609 116.783 -17.174 RESID 40 (Y): CB 44.332 44.332 38.032 6.300 RESID 40 (Y): H 8.137 8.137 7.436 0.701 RESID 41 (D): N 99.023 99.023 120.541 -21.518 RESID 41 (D): C 176.291 176.291 177.153 -0.862 RESID 41 (D): CB 51.949 51.949 42.228 9.721 RESID 41 (D): H 8.254 8.254 7.269 0.985 RESID 42 (E): N 120.703 120.703 128.374 -7.671 RESID 42 (E): C 176.561 176.561 177.810 -1.249 RESID 42 (E): CB 30.562 30.562 30.214 0.348 RESID 42 (E): H 13.877 13.877 8.214 5.663 RESID 43 (E): N 98.828 98.828 117.802 -18.974 RESID 43 (E): C 176.291 176.291 178.440 -2.149 RESID 43 (E): CB 37.300 37.300 29.404 7.896 RESID 43 (E): H 7.716 7.716 7.931 -0.215 RESID 44 (W): N 98.828 98.828 118.682 -19.854 RESID 44 (W): C 179.291 179.291 176.649 2.642 RESID 44 (W): CB 34.664 34.664 29.291 5.373 RESID 44 (W): H 5.497 5.497 7.976 -2.479 RESID 45 (Y): N 98.633 98.633 121.221 -22.588 RESID 45 (Y): CB 45.504 45.504 36.827 8.677 RESID 45 (Y): H 8.597 8.597 7.610 0.987 RESID 46 (P): C 176.789 176.789 176.916 -0.127 RESID 46 (P): CB 33.492 33.492 32.454 1.038 RESID 47 (E): N 98.438 98.438 116.874 -18.436 RESID 47 (E): CB 27.047 27.047 32.423 -5.376 RESID 47 (E): H 8.235 8.235 8.033 0.202 RESID 48 (E): N 97.656 97.656 117.520 -19.864 RESID 48 (E): H 8.391 8.391 8.744 -0.353 RESID 49 (L): N 97.656 97.656 118.894 -21.238 RESID 49 (L): C 176.939 176.939 177.753 -0.814 RESID 49 (L): CB 43.160 43.160 41.953 1.207 RESID 49 (L): H 8.215 8.215 8.179 0.036 RESID 50 (L): N 97.266 97.266 113.238 -15.972 RESID 50 (L): C 177.384 177.384 176.670 0.714 RESID 50 (L): CB 43.160 43.160 40.552 2.608 RESID 50 (L): H 8.000 8.000 7.854 0.146 RESID 51 (T): N 114.062 114.062 110.026 4.036 RESID 51 (T): C 174.158 174.158 174.550 -0.392 RESID 51 (T): CB 73.922 73.922 70.079 3.843 RESID 51 (T): H 5.184 5.184 7.516 -2.332 RESID 52 (D): N 97.070 97.070 123.560 -26.490 RESID 52 (D): C 176.584 176.584 176.937 -0.353 RESID 52 (D): CB 41.402 41.402 40.777 0.625 RESID 52 (D): H 8.108 8.108 8.576 -0.468 RESID 53 (G): N 97.070 97.070 107.841 -10.771 RESID 53 (G): C 174.215 174.215 174.404 -0.189 RESID 53 (G): H 7.990 7.990 7.787 0.203 RESID 54 (E): N 96.680 96.680 123.481 -26.801 RESID 54 (E): C 175.982 175.982 177.118 -1.136 RESID 54 (E): CB 30.269 30.269 29.756 0.513 RESID 54 (E): H 7.726 7.726 8.698 -0.972 RESID 55 (D): N 96.484 96.484 119.035 -22.551 RESID 55 (D): C 175.857 175.857 176.446 -0.589 RESID 55 (D): CB 46.968 46.968 40.610 6.358 RESID 55 (D): H 8.440 8.440 8.033 0.407 RESID 56 (D): N 96.484 96.484 115.864 -19.380 RESID 56 (D): C 175.795 175.795 175.896 -0.101 RESID 56 (D): CB 40.816 40.816 39.652 1.164 RESID 56 (D): H 7.756 7.756 8.073 -0.317 RESID 57 (V): N 96.094 96.094 116.759 -20.665 RESID 57 (V): C 175.567 175.567 176.199 -0.632 RESID 57 (V): CB 33.199 33.199 32.525 0.674 RESID 57 (V): H 8.274 8.274 8.712 -0.438 RESID 58 (F): N 96.094 96.094 121.727 -25.633 RESID 58 (F): C 174.537 174.537 176.381 -1.844 RESID 58 (F): CB 41.109 41.109 39.128 1.981 RESID 58 (F): H 5.262 5.262 8.344 -3.082 RESID 59 (D): N 95.898 95.898 118.657 -22.759 RESID 59 (D): CB 42.281 42.281 38.482 3.799 RESID 59 (D): H 8.411 8.411 8.446 -0.035 RESID 60 (P): C 176.830 176.830 176.871 -0.041 RESID 60 (P): CB 33.199 33.199 31.954 1.245 RESID 61 (D): N 95.508 95.508 114.764 -19.256 RESID 61 (D): C 176.348 176.348 176.385 -0.037 RESID 61 (D): CB 39.644 39.644 38.702 0.943 RESID 61 (D): H 8.147 8.147 8.048 0.099 RESID 62 (L): N 95.313 95.313 119.452 -24.139 RESID 62 (L): C 177.087 177.087 176.276 0.811 RESID 62 (L): CB 43.746 43.746 42.822 0.923 RESID 62 (L): H 8.333 8.333 8.130 0.203 RESID 63 (D): N 95.313 95.313 114.514 -19.201 RESID 63 (D): C 176.075 176.075 174.443 1.632 RESID 63 (D): CB 41.988 41.988 43.183 -1.195 RESID 63 (D): H 8.127 8.127 7.967 0.160 RESID 64 (M): N 95.313 95.313 119.417 -24.104 RESID 64 (M): CB 36.422 36.422 34.784 1.638 RESID 64 (M): H 5.575 5.575 8.413 -2.838 RESID 65 (E): N 95.117 95.117 123.825 -28.708 RESID 65 (E): C 176.208 176.208 177.801 -1.593 RESID 65 (E): CB 32.027 32.027 29.454 2.573 RESID 65 (E): H 8.225 8.225 8.947 -0.722 RESID 66 (V): N 95.117 95.117 116.743 -21.626 RESID 66 (V): C 175.656 175.656 177.080 -1.424 RESID 66 (V): CB 33.785 33.785 31.540 2.245 RESID 66 (V): H 8.010 8.010 8.037 -0.027 RESID 67 (V): N 94.922 94.922 116.235 -21.313 RESID 67 (V): C 175.643 175.643 177.546 -1.903 RESID 67 (V): CB 34.078 34.078 31.949 2.129 RESID 67 (V): H 8.000 8.000 7.326 0.674 RESID 68 (F): N 94.531 94.531 116.004 -21.473 RESID 68 (F): C 175.499 175.499 175.917 -0.418 RESID 68 (F): CB 40.230 40.230 38.482 1.748 RESID 68 (F): H 7.912 7.912 7.162 0.750 RESID 69 (E): N 94.141 94.141 120.846 -26.705 RESID 69 (E): C 176.182 176.182 175.907 0.275 RESID 69 (E): CB 29.976 29.976 30.743 -0.767 RESID 69 (E): H 8.323 8.323 7.512 0.811 RESID 70 (T): N 93.750 93.750 120.979 -27.229 RESID 70 (T): C 173.695 173.695 174.077 -0.382 RESID 70 (T): CB 69.820 69.820 68.801 1.019 RESID 70 (T): H 8.284 8.284 8.518 -0.234 N HA C CA CB H RESID 3 (T): 18.194 ----- 0.509 ----- 0.551 -0.718 RESID 4 (A): 9.537 ----- 0.089 ----- 1.371 -1.410 RESID 5 (M): 13.972 ----- -0.098 ----- 1.014 -3.402 RESID 6 (A): 18.189 ----- 0.824 ----- 4.260 -3.061 RESID 7 (T): 6.320 ----- 0.792 ----- 1.821 -3.130 RESID 8 (T): 18.377 ----- 1.013 ----- 0.749 0.532 RESID 9 (M): 10.449 ----- 0.030 ----- -0.701 -3.160 RESID 10 (E): 25.694 ----- 1.578 ----- 2.640 -3.171 RESID 11 (Q): 18.340 ----- 0.863 ----- 0.217 0.712 RESID 12 (E): -4.038 ----- -0.658 ----- 5.070 -3.772 RESID 13 (I): -21.850 ----- -0.285 ----- 4.367 -1.203 RESID 14 (C): -30.203 ----- 1.331 ----- 4.158 0.099 RESID 15 (A): -35.256 ----- -0.971 ----- 0.157 -0.377 RESID 16 (H): -24.082 ----- -0.915 ----- -1.800 -0.343 RESID 17 (S): 3.021 ----- -0.888 ----- -1.527 -2.639 RESID 18 (M): -18.043 ----- -1.798 ----- 2.520 2.411 RESID 19 (T): -8.463 ----- -0.120 ----- 0.577 1.958 RESID 20 (F): -17.314 ----- -0.479 ----- 0.229 -3.080 RESID 21 (E): -14.383 ----- -0.388 ----- 1.623 -3.397 RESID 22 (E): -13.312 ----- -1.244 ----- 1.329 -2.433 RESID 23 (C): -16.186 ----- ----- ----- 3.852 -2.420 RESID 24 (P): ----- ----- -0.874 ----- 3.705 ----- RESID 25 (K): -14.907 ----- -0.046 ----- 3.128 0.492 RESID 26 (C): -15.455 ----- 0.085 ----- 2.632 -2.549 RESID 27 (S): -1.995 ----- ----- ----- ----- -2.400 RESID 28 (A): -1.245 ----- 1.241 ----- -0.473 -2.365 RESID 29 (L): -24.216 ----- -1.162 ----- 1.256 0.161 RESID 30 (Q): -17.370 ----- -2.146 ----- 2.482 -0.569 RESID 31 (Y): -15.308 ----- -1.156 ----- 3.253 -0.004 RESID 32 (R): -19.026 ----- -2.537 ----- 1.231 0.084 RESID 33 (N): -15.593 ----- -1.389 ----- -0.601 -2.469 RESID 34 (G): -6.118 ----- -1.127 ----- ----- -0.019 RESID 35 (F): -20.758 ----- 0.556 ----- 2.594 -0.121 RESID 36 (Y): -19.642 ----- 1.036 ----- 3.466 -2.626 RESID 37 (L): -24.824 ----- -0.181 ----- 2.332 -2.793 RESID 38 (L): -21.959 ----- -2.385 ----- 8.330 -0.612 RESID 39 (K): -20.293 ----- -2.280 ----- 7.893 -0.167 RESID 40 (Y): -17.174 ----- ----- ----- 6.300 0.701 RESID 41 (D): -21.518 ----- -0.862 ----- 9.721 0.985 RESID 42 (E): -7.671 ----- -1.249 ----- 0.348 5.663 RESID 43 (E): -18.974 ----- -2.149 ----- 7.896 -0.215 RESID 44 (W): -19.854 ----- 2.642 ----- 5.373 -2.479 RESID 45 (Y): -22.588 ----- ----- ----- 8.677 0.987 RESID 46 (P): ----- ----- -0.127 ----- 1.038 ----- RESID 47 (E): -18.436 ----- ----- ----- -5.376 0.202 RESID 48 (E): -19.864 ----- ----- ----- ----- -0.353 RESID 49 (L): -21.238 ----- -0.814 ----- 1.207 0.036 RESID 50 (L): -15.972 ----- 0.714 ----- 2.608 0.146 RESID 51 (T): 4.036 ----- -0.392 ----- 3.843 -2.332 RESID 52 (D): -26.490 ----- -0.353 ----- 0.625 -0.468 RESID 53 (G): -10.771 ----- -0.189 ----- ----- 0.203 RESID 54 (E): -26.801 ----- -1.136 ----- 0.513 -0.972 RESID 55 (D): -22.551 ----- -0.589 ----- 6.358 0.407 RESID 56 (D): -19.380 ----- -0.101 ----- 1.164 -0.317 RESID 57 (V): -20.665 ----- -0.632 ----- 0.674 -0.438 RESID 58 (F): -25.633 ----- -1.844 ----- 1.981 -3.082 RESID 59 (D): -22.759 ----- ----- ----- 3.799 -0.035 RESID 60 (P): ----- ----- -0.041 ----- 1.245 ----- RESID 61 (D): -19.256 ----- -0.037 ----- 0.943 0.099 RESID 62 (L): -24.139 ----- 0.811 ----- 0.923 0.203 RESID 63 (D): -19.201 ----- 1.632 ----- -1.195 0.160 RESID 64 (M): -24.104 ----- ----- ----- 1.638 -2.838 RESID 65 (E): -28.708 ----- -1.593 ----- 2.573 -0.722 RESID 66 (V): -21.626 ----- -1.424 ----- 2.245 -0.027 RESID 67 (V): -21.313 ----- -1.903 ----- 2.129 0.674 RESID 68 (F): -21.473 ----- -0.418 ----- 1.748 0.750 RESID 69 (E): -26.705 ----- 0.275 ----- -0.767 0.811 RESID 70 (T): -27.229 ----- -0.382 ----- 1.019 -0.234 DATA CS_STAT_INFO N RMS: 19.505 ppm Count: 66 Average Difference: 13.143 +/- 14.523 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 1 Average Difference: -0.168 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 61 Average Difference: 0.372 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 3.456 ppm Count: 65 Average Difference: -2.197 +/- 2.689 ppm DATA CS_STAT_INFO HN RMS: 1.854 ppm Count: 66 Average Difference: 0.766 +/- 1.702 ppm