For BMRB entry 17897: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 122.207 0.659 RESID 2 (I): CB 39.823 39.823 38.627 1.196 RESID 2 (I): H 9.234 9.234 8.447 0.787 RESID 3 (I): HA 4.480 4.480 4.220 0.260 RESID 3 (I): CA 60.663 60.663 60.557 0.106 RESID 3 (I): CB 39.555 39.555 38.718 0.837 RESID 4 (N): N 124.006 124.006 116.919 7.087 RESID 4 (N): H 9.158 9.158 8.525 0.633 RESID 6 (L): N 120.561 120.561 122.512 -1.951 RESID 6 (L): HA 3.779 3.779 4.043 -0.264 RESID 6 (L): CA 60.599 60.599 58.106 2.493 RESID 6 (L): H 8.637 8.637 8.493 0.144 RESID 7 (K): N 118.177 118.177 118.139 0.038 RESID 7 (K): HA 3.971 3.971 3.999 -0.028 RESID 7 (K): CA 61.320 61.320 59.266 2.054 RESID 7 (K): CB 32.434 32.434 31.429 1.005 RESID 7 (K): H 9.010 9.010 8.166 0.844 RESID 8 (L): N 116.280 116.280 119.626 -3.346 RESID 8 (L): HA 4.162 4.162 4.071 0.091 RESID 8 (L): CA 58.290 58.290 57.239 1.051 RESID 8 (L): CB 42.759 42.759 41.667 1.092 RESID 8 (L): H 7.762 7.762 7.718 0.044 RESID 9 (I): N 119.178 119.178 119.706 -0.528 RESID 9 (I): HA 3.864 3.864 3.671 0.193 RESID 9 (I): CA 63.901 63.901 63.564 0.337 RESID 9 (I): CB 37.684 37.684 36.646 1.038 RESID 9 (I): H 8.277 8.277 7.629 0.648 RESID 10 (R): N 120.083 120.083 119.168 0.915 RESID 10 (R): HA 3.878 3.878 3.901 -0.023 RESID 10 (R): CA 61.826 61.826 60.908 0.918 RESID 10 (R): H 9.313 9.313 7.775 1.538 RESID 11 (E): N 115.851 115.851 118.212 -2.361 RESID 11 (E): HA 4.239 4.239 4.095 0.144 RESID 11 (E): CA 60.286 60.286 58.931 1.355 RESID 11 (E): H 8.760 8.760 8.131 0.629 RESID 12 (K): N 122.969 122.969 120.616 2.353 RESID 12 (K): HA 4.261 4.261 4.062 0.199 RESID 12 (K): CA 60.217 60.217 59.049 1.168 RESID 12 (K): CB 32.898 32.898 32.672 0.226 RESID 12 (K): H 8.300 8.300 7.529 0.771 RESID 13 (K): N 116.249 116.249 118.486 -2.237 RESID 13 (K): HA 4.313 4.313 4.208 0.105 RESID 13 (K): CA 55.846 55.846 55.568 0.278 RESID 13 (K): CB 31.753 31.753 32.279 -0.526 RESID 13 (K): H 7.807 7.807 8.342 -0.535 RESID 14 (K): N 115.342 115.342 115.434 -0.092 RESID 14 (K): HA 4.083 4.083 4.011 0.072 RESID 14 (K): CA 58.054 58.054 57.430 0.624 RESID 14 (K): H 8.128 8.128 7.676 0.452 RESID 15 (I): N 118.385 118.385 113.394 4.991 RESID 15 (I): HA 4.606 4.606 4.691 -0.085 RESID 15 (I): CA 59.803 59.803 59.260 0.543 RESID 15 (I): H 7.601 7.601 8.016 -0.415 RESID 16 (S): N 125.109 125.109 121.702 3.407 RESID 16 (S): HA 4.582 4.582 4.475 0.107 RESID 16 (S): CA 57.628 57.628 57.841 -0.213 RESID 16 (S): H 9.528 9.528 8.814 0.714 RESID 17 (Q): N 120.159 120.159 123.682 -3.523 RESID 17 (Q): HA 3.883 3.883 4.002 -0.119 RESID 17 (Q): CA 62.611 62.611 59.474 3.138 RESID 17 (Q): H 9.587 9.587 8.962 0.625 RESID 18 (S): N 113.031 113.031 114.162 -1.131 RESID 18 (S): H 9.072 9.072 8.751 0.321 RESID 19 (E): N 124.022 124.022 122.632 1.390 RESID 19 (E): HA 4.217 4.217 3.929 0.288 RESID 19 (E): CA 59.697 59.697 58.889 0.808 RESID 19 (E): H 8.409 8.409 7.420 0.989 RESID 20 (L): N 119.979 119.979 119.644 0.335 RESID 20 (L): HA 4.116 4.116 3.859 0.257 RESID 20 (L): CA 58.395 58.395 57.845 0.550 RESID 20 (L): H 8.381 8.381 7.477 0.904 RESID 21 (A): N 119.822 119.822 122.032 -2.210 RESID 21 (A): HA 3.615 3.615 4.001 -0.386 RESID 21 (A): CA 54.743 54.743 54.962 -0.219 RESID 21 (A): CB 17.674 17.674 18.008 -0.334 RESID 21 (A): H 8.670 8.670 8.569 0.101 RESID 22 (A): N 117.186 117.186 121.210 -4.024 RESID 22 (A): HA 4.306 4.306 4.024 0.282 RESID 22 (A): CA 55.532 55.532 54.540 0.992 RESID 22 (A): CB 18.469 18.469 18.115 0.354 RESID 22 (A): H 7.869 7.869 8.560 -0.691 RESID 23 (L): N 118.476 118.476 118.031 0.445 RESID 23 (L): HA 4.089 4.089 3.953 0.136 RESID 23 (L): CA 58.127 58.127 57.299 0.828 RESID 23 (L): H 7.581 7.581 7.361 0.220 RESID 24 (L): HA 4.312 4.312 4.355 -0.043 RESID 24 (L): CA 55.700 55.700 54.599 1.101 RESID 25 (E): N 114.844 114.844 117.926 -3.082 RESID 25 (E): HA 4.084 4.084 3.929 0.155 RESID 25 (E): CA 58.233 58.233 57.382 0.851 RESID 25 (E): H 8.076 8.076 8.499 -0.423 RESID 26 (V): N 109.651 109.651 112.735 -3.084 RESID 26 (V): HA 4.893 4.893 4.530 0.363 RESID 26 (V): CA 59.120 59.120 59.495 -0.375 RESID 26 (V): H 8.037 8.037 7.292 0.745 RESID 27 (S): N 114.367 114.367 118.250 -3.883 RESID 27 (S): CB 63.110 63.110 62.928 0.182 RESID 27 (S): H 8.694 8.694 8.775 -0.081 RESID 28 (R): N 115.247 115.247 123.024 -7.777 RESID 28 (R): HA 3.779 3.779 3.963 -0.184 RESID 28 (R): CA 60.683 60.683 58.881 1.802 RESID 28 (R): CB 29.889 29.889 29.068 0.821 RESID 28 (R): H 8.301 8.301 8.253 0.048 RESID 29 (Q): N 117.269 117.269 116.353 0.916 RESID 29 (Q): HA 4.237 4.237 4.005 0.232 RESID 29 (Q): CA 60.013 60.013 58.872 1.141 RESID 29 (Q): CB 28.398 28.398 28.473 -0.075 RESID 29 (Q): H 8.882 8.882 8.474 0.408 RESID 30 (T): N 119.977 119.977 111.917 8.060 RESID 30 (T): HA 4.601 4.601 4.223 0.378 RESID 30 (T): CA 68.731 68.731 65.156 3.575 RESID 30 (T): CB 67.567 67.567 69.216 -1.649 RESID 30 (T): H 8.203 8.203 8.013 0.190 RESID 31 (I): N 118.714 118.714 119.507 -0.793 RESID 31 (I): HA 3.785 3.785 3.922 -0.137 RESID 31 (I): CA 62.155 62.155 63.980 -1.825 RESID 31 (I): CB 35.826 35.826 37.181 -1.355 RESID 31 (I): H 7.197 7.197 8.057 -0.860 RESID 32 (N): N 118.007 118.007 120.475 -2.468 RESID 32 (N): HA 4.346 4.346 4.388 -0.042 RESID 32 (N): CA 58.058 58.058 56.734 1.324 RESID 32 (N): CB 40.054 40.054 38.472 1.582 RESID 32 (N): H 8.730 8.730 8.941 -0.211 RESID 33 (G): N 124.914 124.914 108.494 16.420 RESID 33 (G): H 8.713 8.713 8.096 0.617 RESID 34 (I): N 122.110 122.110 118.138 3.972 RESID 34 (I): HA 4.351 4.351 4.089 0.262 RESID 34 (I): CA 65.443 65.443 63.830 1.613 RESID 34 (I): CB 39.186 39.186 37.883 1.303 RESID 34 (I): H 8.246 8.246 7.579 0.667 RESID 35 (E): N 120.672 120.672 121.896 -1.224 RESID 35 (E): HA 4.327 4.327 4.171 0.156 RESID 35 (E): CA 60.689 60.689 60.556 0.133 RESID 35 (E): H 8.684 8.684 8.750 -0.066 RESID 36 (K): N 115.941 115.941 115.577 0.364 RESID 36 (K): HA 4.612 4.612 4.267 0.345 RESID 36 (K): CA 56.301 56.301 58.427 -2.126 RESID 36 (K): H 8.152 8.152 7.588 0.564 RESID 37 (N): N 114.474 114.474 118.145 -3.671 RESID 37 (N): HA 4.898 4.898 4.567 0.331 RESID 37 (N): CA 56.060 56.060 55.445 0.615 RESID 37 (N): CB 37.776 37.776 38.691 -0.915 RESID 37 (N): H 8.263 8.263 7.581 0.682 RESID 38 (K): N 115.022 115.022 118.108 -3.086 RESID 38 (K): HA 4.480 4.480 3.936 0.544 RESID 38 (K): CA 56.844 56.844 58.350 -1.506 RESID 38 (K): CB 34.031 34.031 32.821 1.210 RESID 38 (K): H 8.789 8.789 8.331 0.458 RESID 39 (Y): N 116.894 116.894 115.506 1.388 RESID 39 (Y): HA 4.695 4.695 4.677 0.018 RESID 39 (Y): CA 56.323 56.323 55.474 0.849 RESID 39 (Y): H 7.120 7.120 7.709 -0.589 RESID 40 (N): N 123.571 123.571 118.058 5.513 RESID 40 (N): H 8.925 8.925 8.696 0.229 RESID 41 (P): HA 3.855 3.855 4.476 -0.621 RESID 41 (P): CA 63.572 63.572 63.839 -0.267 RESID 41 (P): CB 32.461 32.461 32.087 0.374 RESID 42 (S): N 125.757 125.757 119.835 5.922 RESID 42 (S): HA 4.596 4.596 4.354 0.242 RESID 42 (S): CA 58.235 58.235 58.519 -0.284 RESID 42 (S): H 8.113 8.113 8.531 -0.418 RESID 43 (L): N 120.595 120.595 127.224 -6.629 RESID 43 (L): HA 4.027 4.027 3.810 0.217 RESID 43 (L): CA 59.081 59.081 58.829 0.252 RESID 43 (L): H 9.354 9.354 8.861 0.493 RESID 44 (Q): N 116.009 116.009 117.902 -1.893 RESID 44 (Q): HA 3.757 3.757 4.026 -0.269 RESID 44 (Q): CA 60.740 60.740 58.762 1.978 RESID 44 (Q): H 8.964 8.964 8.492 0.472 RESID 45 (L): N 119.443 119.443 119.585 -0.142 RESID 45 (L): HA 3.645 3.645 3.980 -0.335 RESID 45 (L): CA 54.699 54.699 57.700 -3.001 RESID 45 (L): H 8.167 8.167 8.075 0.092 RESID 46 (A): N 120.477 120.477 122.806 -2.329 RESID 46 (A): HA 4.029 4.029 3.914 0.115 RESID 46 (A): CA 56.485 56.485 55.310 1.175 RESID 46 (A): CB 20.653 20.653 17.950 2.703 RESID 46 (A): H 8.559 8.559 8.628 -0.069 RESID 47 (L): N 116.564 116.564 117.731 -1.167 RESID 47 (L): HA 4.182 4.182 3.793 0.389 RESID 47 (L): CA 58.401 58.401 57.696 0.705 RESID 47 (L): H 8.787 8.787 7.852 0.935 RESID 48 (K): N 121.007 121.007 118.701 2.306 RESID 48 (K): HA 3.720 3.720 4.093 -0.373 RESID 48 (K): CA 60.739 60.739 59.543 1.196 RESID 48 (K): H 8.106 8.106 7.421 0.685 RESID 49 (I): N 120.417 120.417 114.973 5.444 RESID 49 (I): HA 3.674 3.674 4.223 -0.549 RESID 49 (I): CA 67.644 67.644 63.246 4.398 RESID 49 (I): H 8.831 8.831 8.197 0.634 RESID 50 (A): N 120.372 120.372 125.554 -5.182 RESID 50 (A): HA 4.096 4.096 3.919 0.177 RESID 50 (A): CA 56.212 56.212 55.298 0.914 RESID 50 (A): CB 18.830 18.830 17.936 0.893 RESID 50 (A): H 8.235 8.235 8.666 -0.431 RESID 51 (Y): N 116.980 116.980 117.050 -0.070 RESID 51 (Y): HA 4.355 4.355 4.134 0.221 RESID 51 (Y): CA 62.332 62.332 61.945 0.387 RESID 51 (Y): H 8.209 8.209 7.773 0.436 RESID 52 (Y): N 118.569 118.569 118.530 0.039 RESID 52 (Y): HA 4.323 4.323 4.248 0.075 RESID 52 (Y): CA 63.976 63.976 60.808 3.168 RESID 52 (Y): H 9.129 9.129 7.789 1.340 RESID 53 (L): N 115.377 115.377 118.563 -3.186 RESID 53 (L): HA 4.587 4.587 3.940 0.647 RESID 53 (L): CA 54.973 54.973 57.240 -2.267 RESID 53 (L): H 8.475 8.475 8.805 -0.330 RESID 54 (N): N 122.061 122.061 114.490 7.571 RESID 54 (N): HA 4.522 4.522 4.333 0.189 RESID 54 (N): CA 54.568 54.568 54.170 0.398 RESID 54 (N): CB 38.485 38.485 37.154 1.331 RESID 54 (N): H 8.121 8.121 8.519 -0.398 RESID 55 (T): N 114.942 114.942 115.804 -0.862 RESID 55 (T): HA 5.060 5.060 4.619 0.441 RESID 55 (T): CA 61.017 61.017 59.963 1.054 RESID 55 (T): CB 75.522 75.522 70.471 5.051 RESID 55 (T): H 8.315 8.315 7.498 0.817 RESID 56 (P): HA 4.608 4.608 4.300 0.308 RESID 56 (P): CA 63.358 63.358 63.178 0.180 RESID 57 (L): HA 4.209 4.209 4.156 0.053 RESID 57 (L): CA 60.622 60.622 58.801 1.821 RESID 58 (E): N 123.065 123.065 118.405 4.660 RESID 58 (E): HA 4.912 4.912 4.049 0.863 RESID 58 (E): CA 59.525 59.525 59.830 -0.305 RESID 58 (E): H 9.418 9.418 8.572 0.846 RESID 59 (D): N 117.640 117.640 118.083 -0.443 RESID 59 (D): HA 4.578 4.578 4.425 0.153 RESID 59 (D): CA 56.980 56.980 56.941 0.039 RESID 59 (D): H 8.073 8.073 8.030 0.043 RESID 60 (I): N 119.506 119.506 113.181 6.325 RESID 60 (I): H 8.276 8.276 7.242 1.034 RESID 61 (F): N 115.913 115.913 120.676 -4.763 RESID 61 (F): H 8.567 8.567 9.059 -0.492 RESID 63 (W): N 125.522 125.522 121.292 4.230 RESID 63 (W): H 9.524 9.524 8.449 1.075 RESID 64 (Q): N 127.251 127.251 114.970 12.281 RESID 64 (Q): CB 31.573 31.573 26.694 4.879 RESID 64 (Q): H 8.048 8.048 8.502 -0.454 RESID 65 (P): HA 4.597 4.597 4.617 -0.020 RESID 65 (P): CA 62.029 62.029 63.055 -1.026 N HA C CA CB H RESID 3 (I): ----- 0.260 ----- 0.106 0.837 ----- RESID 4 (N): 7.087 ----- ----- ----- ----- 0.633 RESID 6 (L): -1.951 -0.264 ----- 2.493 ----- 0.144 RESID 7 (K): 0.038 -0.028 ----- 2.054 1.005 0.844 RESID 8 (L): -3.346 0.091 ----- 1.051 1.092 0.044 RESID 9 (I): -0.528 0.193 ----- 0.337 1.038 0.648 RESID 10 (R): 0.915 -0.023 ----- 0.918 ----- 1.538 RESID 11 (E): -2.361 0.144 ----- 1.355 ----- 0.629 RESID 12 (K): 2.353 0.199 ----- 1.168 0.226 0.771 RESID 13 (K): -2.237 0.105 ----- 0.278 -0.526 -0.535 RESID 14 (K): -0.092 0.072 ----- 0.624 ----- 0.452 RESID 15 (I): 4.991 -0.085 ----- 0.543 ----- -0.415 RESID 16 (S): 3.407 0.107 ----- -0.213 ----- 0.714 RESID 17 (Q): -3.523 -0.119 ----- 3.138 ----- 0.625 RESID 18 (S): -1.131 ----- ----- ----- ----- 0.321 RESID 19 (E): 1.390 0.288 ----- 0.808 ----- 0.989 RESID 20 (L): 0.335 0.257 ----- 0.550 ----- 0.904 RESID 21 (A): -2.210 -0.386 ----- -0.219 -0.334 0.101 RESID 22 (A): -4.024 0.282 ----- 0.992 0.354 -0.691 RESID 23 (L): 0.445 0.136 ----- 0.828 ----- 0.220 RESID 24 (L): ----- -0.043 ----- 1.101 ----- ----- RESID 25 (E): -3.082 0.155 ----- 0.851 ----- -0.423 RESID 26 (V): -3.084 0.363 ----- -0.375 ----- 0.745 RESID 27 (S): -3.883 ----- ----- ----- 0.182 -0.081 RESID 28 (R): -7.777 -0.184 ----- 1.802 0.821 0.048 RESID 29 (Q): 0.916 0.232 ----- 1.141 -0.075 0.408 RESID 30 (T): 8.060 0.378 ----- 3.575 -1.649 0.190 RESID 31 (I): -0.793 -0.137 ----- -1.825 -1.355 -0.860 RESID 32 (N): -2.468 -0.042 ----- 1.324 1.582 -0.211 RESID 33 (G): 16.420 ----- ----- ----- ----- 0.617 RESID 34 (I): 3.972 0.262 ----- 1.613 1.303 0.667 RESID 35 (E): -1.224 0.156 ----- 0.133 ----- -0.066 RESID 36 (K): 0.364 0.345 ----- -2.126 ----- 0.564 RESID 37 (N): -3.671 0.331 ----- 0.615 -0.915 0.682 RESID 38 (K): -3.086 0.544 ----- -1.506 1.210 0.458 RESID 39 (Y): 1.388 0.018 ----- 0.849 ----- -0.589 RESID 40 (N): 5.513 ----- ----- ----- ----- 0.229 RESID 41 (P): ----- -0.621 ----- -0.267 0.374 ----- RESID 42 (S): 5.922 0.242 ----- -0.284 ----- -0.418 RESID 43 (L): -6.629 0.217 ----- 0.252 ----- 0.493 RESID 44 (Q): -1.893 -0.269 ----- 1.978 ----- 0.472 RESID 45 (L): -0.142 -0.335 ----- -3.001 ----- 0.092 RESID 46 (A): -2.329 0.115 ----- 1.175 2.703 -0.069 RESID 47 (L): -1.167 0.389 ----- 0.705 ----- 0.935 RESID 48 (K): 2.306 -0.373 ----- 1.196 ----- 0.685 RESID 49 (I): 5.444 -0.549 ----- 4.398 ----- 0.634 RESID 50 (A): -5.182 0.177 ----- 0.914 0.893 -0.431 RESID 51 (Y): -0.070 0.221 ----- 0.387 ----- 0.436 RESID 52 (Y): 0.039 0.075 ----- 3.168 ----- 1.340 RESID 53 (L): -3.186 0.647 ----- -2.267 ----- -0.330 RESID 54 (N): 7.571 0.189 ----- 0.398 1.331 -0.398 RESID 55 (T): -0.862 0.441 ----- 1.054 5.051 0.817 RESID 56 (P): ----- 0.308 ----- 0.180 ----- ----- RESID 57 (L): ----- 0.053 ----- 1.821 ----- ----- RESID 58 (E): 4.660 0.863 ----- -0.305 ----- 0.846 RESID 59 (D): -0.443 0.153 ----- 0.039 ----- 0.043 RESID 60 (I): 6.325 ----- ----- ----- ----- 1.034 RESID 61 (F): -4.763 ----- ----- ----- ----- -0.492 RESID 63 (W): 4.230 ----- ----- ----- ----- 1.075 RESID 64 (Q): 12.281 ----- ----- ----- 4.879 -0.454 RESID 65 (P): ----- -0.020 ----- -1.026 ----- ----- DATA CS_STAT_INFO N RMS: 4.509 ppm Count: 56 Average Difference: -0.534 +/- 4.518 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 52 Average Difference: -0.106 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.530 ppm Count: 52 Average Difference: -0.663 +/- 1.392 ppm DATA CS_STAT_INFO CB RMS: 1.792 ppm Count: 24 Average Difference: -0.884 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 56 Average Difference: -0.311 +/- 0.555 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 117.898 4.968 RESID 2 (I): CB 39.823 39.823 38.398 1.425 RESID 2 (I): H 9.234 9.234 8.140 1.094 RESID 3 (I): HA 4.480 4.480 4.447 0.033 RESID 3 (I): CA 60.663 60.663 59.677 0.986 RESID 3 (I): CB 39.555 39.555 40.270 -0.715 RESID 4 (N): N 124.006 124.006 119.214 4.792 RESID 4 (N): H 9.158 9.158 8.561 0.597 RESID 6 (L): N 120.561 120.561 125.658 -5.097 RESID 6 (L): HA 3.779 3.779 4.028 -0.249 RESID 6 (L): CA 60.599 60.599 58.091 2.508 RESID 6 (L): H 8.637 8.637 8.945 -0.308 RESID 7 (K): N 118.177 118.177 118.599 -0.422 RESID 7 (K): HA 3.971 3.971 4.032 -0.061 RESID 7 (K): CA 61.320 61.320 59.453 1.867 RESID 7 (K): CB 32.434 32.434 31.759 0.675 RESID 7 (K): H 9.010 9.010 8.605 0.405 RESID 8 (L): N 116.280 116.280 121.058 -4.778 RESID 8 (L): HA 4.162 4.162 4.068 0.094 RESID 8 (L): CA 58.290 58.290 57.464 0.826 RESID 8 (L): CB 42.759 42.759 41.574 1.185 RESID 8 (L): H 7.762 7.762 7.269 0.493 RESID 9 (I): N 119.178 119.178 119.187 -0.009 RESID 9 (I): HA 3.864 3.864 3.697 0.167 RESID 9 (I): CA 63.901 63.901 63.455 0.447 RESID 9 (I): CB 37.684 37.684 36.354 1.330 RESID 9 (I): H 8.277 8.277 8.206 0.071 RESID 10 (R): N 120.083 120.083 119.502 0.581 RESID 10 (R): HA 3.878 3.878 3.931 -0.053 RESID 10 (R): CA 61.826 61.826 60.085 1.741 RESID 10 (R): H 9.313 9.313 7.654 1.659 RESID 11 (E): N 115.851 115.851 118.641 -2.790 RESID 11 (E): HA 4.239 4.239 4.077 0.162 RESID 11 (E): CA 60.286 60.286 58.934 1.352 RESID 11 (E): H 8.760 8.760 7.712 1.048 RESID 12 (K): N 122.969 122.969 118.733 4.236 RESID 12 (K): HA 4.261 4.261 4.120 0.141 RESID 12 (K): CA 60.217 60.217 58.778 1.439 RESID 12 (K): CB 32.898 32.898 32.176 0.722 RESID 12 (K): H 8.300 8.300 7.929 0.371 RESID 13 (K): N 116.249 116.249 119.261 -3.012 RESID 13 (K): HA 4.313 4.313 4.295 0.018 RESID 13 (K): CA 55.846 55.846 55.561 0.285 RESID 13 (K): CB 31.753 31.753 32.533 -0.780 RESID 13 (K): H 7.807 7.807 8.021 -0.214 RESID 14 (K): N 115.342 115.342 115.734 -0.392 RESID 14 (K): HA 4.083 4.083 3.969 0.114 RESID 14 (K): CA 58.054 58.054 57.305 0.749 RESID 14 (K): H 8.128 8.128 7.832 0.296 RESID 15 (I): N 118.385 118.385 113.718 4.667 RESID 15 (I): HA 4.606 4.606 4.535 0.071 RESID 15 (I): CA 59.803 59.803 59.327 0.476 RESID 15 (I): H 7.601 7.601 7.877 -0.276 RESID 16 (S): N 125.109 125.109 122.166 2.943 RESID 16 (S): HA 4.582 4.582 4.428 0.154 RESID 16 (S): CA 57.628 57.628 58.643 -1.015 RESID 16 (S): H 9.528 9.528 8.433 1.095 RESID 17 (Q): N 120.159 120.159 125.524 -5.365 RESID 17 (Q): HA 3.883 3.883 3.863 0.020 RESID 17 (Q): CA 62.611 62.611 60.330 2.281 RESID 17 (Q): H 9.587 9.587 8.963 0.624 RESID 18 (S): N 113.031 113.031 115.809 -2.778 RESID 18 (S): H 9.072 9.072 8.504 0.568 RESID 19 (E): N 124.022 124.022 121.365 2.657 RESID 19 (E): HA 4.217 4.217 3.993 0.224 RESID 19 (E): CA 59.697 59.697 59.159 0.538 RESID 19 (E): H 8.409 8.409 8.145 0.264 RESID 20 (L): N 119.979 119.979 119.845 0.134 RESID 20 (L): HA 4.116 4.116 3.800 0.316 RESID 20 (L): CA 58.395 58.395 58.051 0.344 RESID 20 (L): H 8.381 8.381 7.612 0.769 RESID 21 (A): N 119.822 119.822 120.877 -1.055 RESID 21 (A): HA 3.615 3.615 3.999 -0.384 RESID 21 (A): CA 54.743 54.743 54.899 -0.156 RESID 21 (A): CB 17.674 17.674 18.106 -0.432 RESID 21 (A): H 8.670 8.670 8.665 0.005 RESID 22 (A): N 117.186 117.186 120.972 -3.786 RESID 22 (A): HA 4.306 4.306 4.444 -0.138 RESID 22 (A): CA 55.532 55.532 54.212 1.320 RESID 22 (A): CB 18.469 18.469 18.399 0.070 RESID 22 (A): H 7.869 7.869 8.399 -0.530 RESID 23 (L): N 118.476 118.476 118.234 0.242 RESID 23 (L): HA 4.089 4.089 4.057 0.032 RESID 23 (L): CA 58.127 58.127 57.326 0.801 RESID 23 (L): H 7.581 7.581 7.598 -0.017 RESID 24 (L): HA 4.312 4.312 4.367 -0.055 RESID 24 (L): CA 55.700 55.700 54.840 0.860 RESID 25 (E): N 114.844 114.844 117.218 -2.374 RESID 25 (E): HA 4.084 4.084 4.018 0.066 RESID 25 (E): CA 58.233 58.233 57.967 0.267 RESID 25 (E): H 8.076 8.076 8.226 -0.150 RESID 26 (V): N 109.651 109.651 112.331 -2.680 RESID 26 (V): HA 4.893 4.893 4.492 0.401 RESID 26 (V): CA 59.120 59.120 59.220 -0.100 RESID 26 (V): H 8.037 8.037 7.294 0.743 RESID 27 (S): N 114.367 114.367 117.295 -2.928 RESID 27 (S): CB 63.110 63.110 62.641 0.469 RESID 27 (S): H 8.694 8.694 8.734 -0.040 RESID 28 (R): N 115.247 115.247 123.086 -7.839 RESID 28 (R): HA 3.779 3.779 3.991 -0.212 RESID 28 (R): CA 60.683 60.683 59.405 1.278 RESID 28 (R): CB 29.889 29.889 29.479 0.410 RESID 28 (R): H 8.301 8.301 8.140 0.161 RESID 29 (Q): N 117.269 117.269 116.762 0.507 RESID 29 (Q): HA 4.237 4.237 4.062 0.175 RESID 29 (Q): CA 60.013 60.013 58.714 1.299 RESID 29 (Q): CB 28.398 28.398 28.040 0.358 RESID 29 (Q): H 8.882 8.882 8.467 0.415 RESID 30 (T): N 119.977 119.977 111.188 8.789 RESID 30 (T): HA 4.601 4.601 4.264 0.337 RESID 30 (T): CA 68.731 68.731 65.015 3.716 RESID 30 (T): CB 67.567 67.567 69.701 -2.134 RESID 30 (T): H 8.203 8.203 7.993 0.210 RESID 31 (I): N 118.714 118.714 119.186 -0.472 RESID 31 (I): HA 3.785 3.785 3.959 -0.174 RESID 31 (I): CA 62.155 62.155 63.638 -1.482 RESID 31 (I): CB 35.826 35.826 37.359 -1.533 RESID 31 (I): H 7.197 7.197 8.620 -1.423 RESID 32 (N): N 118.007 118.007 120.570 -2.563 RESID 32 (N): HA 4.346 4.346 4.457 -0.111 RESID 32 (N): CA 58.058 58.058 56.986 1.072 RESID 32 (N): CB 40.054 40.054 37.986 2.068 RESID 32 (N): H 8.730 8.730 8.943 -0.213 RESID 33 (G): N 124.914 124.914 107.843 17.071 RESID 33 (G): H 8.713 8.713 7.904 0.809 RESID 34 (I): N 122.110 122.110 122.419 -0.309 RESID 34 (I): HA 4.351 4.351 3.761 0.590 RESID 34 (I): CA 65.443 65.443 63.320 2.123 RESID 34 (I): CB 39.186 39.186 36.983 2.203 RESID 34 (I): H 8.246 8.246 7.346 0.900 RESID 35 (E): N 120.672 120.672 120.426 0.246 RESID 35 (E): HA 4.327 4.327 4.112 0.215 RESID 35 (E): CA 60.689 60.689 60.409 0.280 RESID 35 (E): H 8.684 8.684 9.038 -0.354 RESID 36 (K): N 115.941 115.941 119.474 -3.533 RESID 36 (K): HA 4.612 4.612 4.034 0.578 RESID 36 (K): CA 56.301 56.301 59.970 -3.669 RESID 36 (K): H 8.152 8.152 8.924 -0.772 RESID 37 (N): N 114.474 114.474 119.026 -4.552 RESID 37 (N): HA 4.898 4.898 4.720 0.178 RESID 37 (N): CA 56.060 56.060 55.721 0.340 RESID 37 (N): CB 37.776 37.776 38.597 -0.821 RESID 37 (N): H 8.263 8.263 8.594 -0.331 RESID 38 (K): N 115.022 115.022 116.766 -1.744 RESID 38 (K): HA 4.480 4.480 4.415 0.065 RESID 38 (K): CA 56.844 56.844 57.694 -0.850 RESID 38 (K): CB 34.031 34.031 34.608 -0.577 RESID 38 (K): H 8.789 8.789 7.913 0.876 RESID 39 (Y): N 116.894 116.894 120.101 -3.207 RESID 39 (Y): HA 4.695 4.695 4.643 0.052 RESID 39 (Y): CA 56.323 56.323 57.855 -1.532 RESID 39 (Y): H 7.120 7.120 8.686 -1.566 RESID 40 (N): N 123.571 123.571 118.658 4.913 RESID 40 (N): H 8.925 8.925 8.491 0.434 RESID 41 (P): HA 3.855 3.855 4.668 -0.813 RESID 41 (P): CA 63.572 63.572 63.231 0.341 RESID 41 (P): CB 32.461 32.461 32.423 0.038 RESID 42 (S): N 125.757 125.757 118.102 7.655 RESID 42 (S): HA 4.596 4.596 4.482 0.114 RESID 42 (S): CA 58.235 58.235 58.413 -0.178 RESID 42 (S): H 8.113 8.113 8.207 -0.094 RESID 43 (L): N 120.595 120.595 126.417 -5.822 RESID 43 (L): HA 4.027 4.027 3.866 0.161 RESID 43 (L): CA 59.081 59.081 58.748 0.333 RESID 43 (L): H 9.354 9.354 8.973 0.381 RESID 44 (Q): N 116.009 116.009 117.957 -1.948 RESID 44 (Q): HA 3.757 3.757 4.059 -0.302 RESID 44 (Q): CA 60.740 60.740 58.890 1.850 RESID 44 (Q): H 8.964 8.964 8.662 0.302 RESID 45 (L): N 119.443 119.443 120.501 -1.058 RESID 45 (L): HA 3.645 3.645 4.105 -0.460 RESID 45 (L): CA 54.699 54.699 57.341 -2.642 RESID 45 (L): H 8.167 8.167 7.656 0.511 RESID 46 (A): N 120.477 120.477 122.308 -1.831 RESID 46 (A): HA 4.029 4.029 4.016 0.013 RESID 46 (A): CA 56.485 56.485 55.083 1.403 RESID 46 (A): CB 20.653 20.653 18.502 2.151 RESID 46 (A): H 8.559 8.559 8.704 -0.145 RESID 47 (L): N 116.564 116.564 120.003 -3.439 RESID 47 (L): HA 4.182 4.182 3.992 0.190 RESID 47 (L): CA 58.401 58.401 58.190 0.211 RESID 47 (L): H 8.787 8.787 8.756 0.031 RESID 48 (K): N 121.007 121.007 118.640 2.367 RESID 48 (K): HA 3.720 3.720 4.033 -0.313 RESID 48 (K): CA 60.739 60.739 59.564 1.175 RESID 48 (K): H 8.106 8.106 7.599 0.507 RESID 49 (I): N 120.417 120.417 120.805 -0.388 RESID 49 (I): HA 3.674 3.674 3.924 -0.250 RESID 49 (I): CA 67.644 67.644 62.807 4.837 RESID 49 (I): H 8.831 8.831 7.981 0.850 RESID 50 (A): N 120.372 120.372 121.918 -1.546 RESID 50 (A): HA 4.096 4.096 3.978 0.118 RESID 50 (A): CA 56.212 56.212 54.854 1.358 RESID 50 (A): CB 18.830 18.830 18.057 0.773 RESID 50 (A): H 8.235 8.235 8.906 -0.671 RESID 51 (Y): N 116.980 116.980 119.385 -2.405 RESID 51 (Y): HA 4.355 4.355 4.104 0.251 RESID 51 (Y): CA 62.332 62.332 61.966 0.366 RESID 51 (Y): H 8.209 8.209 7.550 0.659 RESID 52 (Y): N 118.569 118.569 118.187 0.382 RESID 52 (Y): HA 4.323 4.323 4.091 0.232 RESID 52 (Y): CA 63.976 63.976 61.123 2.853 RESID 52 (Y): H 9.129 9.129 7.798 1.331 RESID 53 (L): N 115.377 115.377 118.441 -3.064 RESID 53 (L): HA 4.587 4.587 4.044 0.543 RESID 53 (L): CA 54.973 54.973 57.111 -2.138 RESID 53 (L): H 8.475 8.475 7.863 0.612 RESID 54 (N): N 122.061 122.061 114.915 7.146 RESID 54 (N): HA 4.522 4.522 4.290 0.232 RESID 54 (N): CA 54.568 54.568 54.315 0.253 RESID 54 (N): CB 38.485 38.485 37.301 1.184 RESID 54 (N): H 8.121 8.121 8.256 -0.135 RESID 55 (T): N 114.942 114.942 115.924 -0.982 RESID 55 (T): HA 5.060 5.060 4.662 0.398 RESID 55 (T): CA 61.017 61.017 60.046 0.971 RESID 55 (T): CB 75.522 75.522 71.051 4.471 RESID 55 (T): H 8.315 8.315 7.509 0.806 RESID 56 (P): HA 4.608 4.608 4.553 0.055 RESID 56 (P): CA 63.358 63.358 62.630 0.728 RESID 57 (L): HA 4.209 4.209 3.977 0.232 RESID 57 (L): CA 60.622 60.622 57.957 2.665 RESID 58 (E): N 123.065 123.065 118.797 4.268 RESID 58 (E): HA 4.912 4.912 3.929 0.984 RESID 58 (E): CA 59.525 59.525 59.510 0.016 RESID 58 (E): H 9.418 9.418 8.698 0.720 RESID 59 (D): N 117.640 117.640 118.537 -0.897 RESID 59 (D): HA 4.578 4.578 4.441 0.137 RESID 59 (D): CA 56.980 56.980 56.965 0.015 RESID 59 (D): H 8.073 8.073 7.783 0.290 RESID 60 (I): N 119.506 119.506 115.639 3.867 RESID 60 (I): H 8.276 8.276 7.489 0.787 RESID 61 (F): N 115.913 115.913 121.503 -5.590 RESID 61 (F): H 8.567 8.567 8.894 -0.327 RESID 63 (W): N 125.522 125.522 114.923 10.599 RESID 63 (W): H 9.524 9.524 7.754 1.770 RESID 64 (Q): N 127.251 127.251 120.206 7.045 RESID 64 (Q): CB 31.573 31.573 29.491 2.082 RESID 64 (Q): H 8.048 8.048 7.516 0.532 RESID 65 (P): HA 4.597 4.597 4.320 0.277 RESID 65 (P): CA 62.029 62.029 64.106 -2.077 N HA C CA CB H RESID 3 (I): ----- 0.033 ----- 0.986 -0.715 ----- RESID 4 (N): 4.792 ----- ----- ----- ----- 0.597 RESID 6 (L): -5.097 -0.249 ----- 2.508 ----- -0.308 RESID 7 (K): -0.422 -0.061 ----- 1.867 0.675 0.405 RESID 8 (L): -4.778 0.094 ----- 0.826 1.185 0.493 RESID 9 (I): -0.009 0.167 ----- 0.447 1.330 0.071 RESID 10 (R): 0.581 -0.053 ----- 1.741 ----- 1.659 RESID 11 (E): -2.790 0.162 ----- 1.352 ----- 1.048 RESID 12 (K): 4.236 0.141 ----- 1.439 0.722 0.371 RESID 13 (K): -3.012 0.018 ----- 0.285 -0.780 -0.214 RESID 14 (K): -0.392 0.114 ----- 0.749 ----- 0.296 RESID 15 (I): 4.667 0.071 ----- 0.476 ----- -0.276 RESID 16 (S): 2.943 0.154 ----- -1.015 ----- 1.095 RESID 17 (Q): -5.365 0.020 ----- 2.281 ----- 0.624 RESID 18 (S): -2.778 ----- ----- ----- ----- 0.568 RESID 19 (E): 2.657 0.224 ----- 0.538 ----- 0.264 RESID 20 (L): 0.134 0.316 ----- 0.344 ----- 0.769 RESID 21 (A): -1.055 -0.384 ----- -0.156 -0.432 0.005 RESID 22 (A): -3.786 -0.138 ----- 1.320 0.070 -0.530 RESID 23 (L): 0.242 0.032 ----- 0.801 ----- -0.017 RESID 24 (L): ----- -0.055 ----- 0.860 ----- ----- RESID 25 (E): -2.374 0.066 ----- 0.267 ----- -0.150 RESID 26 (V): -2.680 0.401 ----- -0.100 ----- 0.743 RESID 27 (S): -2.928 ----- ----- ----- 0.469 -0.040 RESID 28 (R): -7.839 -0.212 ----- 1.278 0.410 0.161 RESID 29 (Q): 0.507 0.175 ----- 1.299 0.358 0.415 RESID 30 (T): 8.789 0.337 ----- 3.716 -2.134 0.210 RESID 31 (I): -0.472 -0.174 ----- -1.482 -1.533 -1.423 RESID 32 (N): -2.563 -0.111 ----- 1.072 2.068 -0.213 RESID 33 (G): 17.071 ----- ----- ----- ----- 0.809 RESID 34 (I): -0.309 0.590 ----- 2.123 2.203 0.900 RESID 35 (E): 0.246 0.215 ----- 0.280 ----- -0.354 RESID 36 (K): -3.533 0.578 ----- -3.669 ----- -0.772 RESID 37 (N): -4.552 0.178 ----- 0.340 -0.821 -0.331 RESID 38 (K): -1.744 0.065 ----- -0.850 -0.577 0.876 RESID 39 (Y): -3.207 0.052 ----- -1.532 ----- -1.566 RESID 40 (N): 4.913 ----- ----- ----- ----- 0.434 RESID 41 (P): ----- -0.813 ----- 0.341 0.038 ----- RESID 42 (S): 7.655 0.114 ----- -0.178 ----- -0.094 RESID 43 (L): -5.822 0.161 ----- 0.333 ----- 0.381 RESID 44 (Q): -1.948 -0.302 ----- 1.850 ----- 0.302 RESID 45 (L): -1.058 -0.460 ----- -2.642 ----- 0.511 RESID 46 (A): -1.831 0.013 ----- 1.403 2.151 -0.145 RESID 47 (L): -3.439 0.190 ----- 0.211 ----- 0.031 RESID 48 (K): 2.367 -0.313 ----- 1.175 ----- 0.507 RESID 49 (I): -0.388 -0.250 ----- 4.837 ----- 0.850 RESID 50 (A): -1.546 0.118 ----- 1.358 0.773 -0.671 RESID 51 (Y): -2.405 0.251 ----- 0.366 ----- 0.659 RESID 52 (Y): 0.382 0.232 ----- 2.853 ----- 1.331 RESID 53 (L): -3.064 0.543 ----- -2.138 ----- 0.612 RESID 54 (N): 7.146 0.232 ----- 0.253 1.184 -0.135 RESID 55 (T): -0.982 0.398 ----- 0.971 4.471 0.806 RESID 56 (P): ----- 0.055 ----- 0.728 ----- ----- RESID 57 (L): ----- 0.232 ----- 2.665 ----- ----- RESID 58 (E): 4.268 0.984 ----- 0.016 ----- 0.720 RESID 59 (D): -0.897 0.137 ----- 0.015 ----- 0.290 RESID 60 (I): 3.867 ----- ----- ----- ----- 0.787 RESID 61 (F): -5.590 ----- ----- ----- ----- -0.327 RESID 63 (W): 10.599 ----- ----- ----- ----- 1.770 RESID 64 (Q): 7.045 ----- ----- ----- 2.082 0.532 RESID 65 (P): ----- 0.277 ----- -2.077 ----- ----- DATA CS_STAT_INFO N RMS: 4.563 ppm Count: 56 Average Difference: -0.168 +/- 4.601 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 52 Average Difference: -0.088 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.618 ppm Count: 52 Average Difference: -0.629 +/- 1.505 ppm DATA CS_STAT_INFO CB RMS: 1.528 ppm Count: 24 Average Difference: -0.609 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 56 Average Difference: -0.293 +/- 0.644 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 122.292 0.574 RESID 2 (I): CB 39.823 39.823 36.639 3.184 RESID 2 (I): H 9.234 9.234 8.060 1.174 RESID 3 (I): HA 4.480 4.480 3.989 0.491 RESID 3 (I): CA 60.663 60.663 61.056 -0.393 RESID 3 (I): CB 39.555 39.555 34.334 5.221 RESID 4 (N): N 124.006 124.006 119.291 4.715 RESID 4 (N): H 9.158 9.158 8.925 0.233 RESID 6 (L): N 120.561 120.561 127.314 -6.753 RESID 6 (L): HA 3.779 3.779 4.128 -0.349 RESID 6 (L): CA 60.599 60.599 58.468 2.131 RESID 6 (L): H 8.637 8.637 9.742 -1.105 RESID 7 (K): N 118.177 118.177 118.043 0.134 RESID 7 (K): HA 3.971 3.971 3.968 0.003 RESID 7 (K): CA 61.320 61.320 59.466 1.854 RESID 7 (K): CB 32.434 32.434 31.280 1.154 RESID 7 (K): H 9.010 9.010 8.508 0.502 RESID 8 (L): N 116.280 116.280 120.255 -3.975 RESID 8 (L): HA 4.162 4.162 4.050 0.112 RESID 8 (L): CA 58.290 58.290 57.373 0.917 RESID 8 (L): CB 42.759 42.759 41.705 1.054 RESID 8 (L): H 7.762 7.762 7.377 0.385 RESID 9 (I): N 119.178 119.178 118.744 0.434 RESID 9 (I): HA 3.864 3.864 3.725 0.139 RESID 9 (I): CA 63.901 63.901 63.379 0.522 RESID 9 (I): CB 37.684 37.684 36.419 1.264 RESID 9 (I): H 8.277 8.277 7.988 0.289 RESID 10 (R): N 120.083 120.083 121.383 -1.300 RESID 10 (R): HA 3.878 3.878 3.869 0.009 RESID 10 (R): CA 61.826 61.826 60.224 1.602 RESID 10 (R): H 9.313 9.313 8.943 0.370 RESID 11 (E): N 115.851 115.851 117.872 -2.021 RESID 11 (E): HA 4.239 4.239 4.074 0.165 RESID 11 (E): CA 60.286 60.286 58.985 1.301 RESID 11 (E): H 8.760 8.760 8.542 0.218 RESID 12 (K): N 122.969 122.969 121.348 1.621 RESID 12 (K): HA 4.261 4.261 4.115 0.146 RESID 12 (K): CA 60.217 60.217 58.869 1.348 RESID 12 (K): CB 32.898 32.898 32.411 0.487 RESID 12 (K): H 8.300 8.300 7.646 0.654 RESID 13 (K): N 116.249 116.249 117.839 -1.590 RESID 13 (K): HA 4.313 4.313 4.186 0.127 RESID 13 (K): CA 55.846 55.846 56.342 -0.496 RESID 13 (K): CB 31.753 31.753 32.740 -0.987 RESID 13 (K): H 7.807 7.807 8.180 -0.373 RESID 14 (K): N 115.342 115.342 115.862 -0.520 RESID 14 (K): HA 4.083 4.083 4.029 0.054 RESID 14 (K): CA 58.054 58.054 57.575 0.479 RESID 14 (K): H 8.128 8.128 8.008 0.120 RESID 15 (I): N 118.385 118.385 113.412 4.973 RESID 15 (I): HA 4.606 4.606 4.806 -0.200 RESID 15 (I): CA 59.803 59.803 59.138 0.665 RESID 15 (I): H 7.601 7.601 7.647 -0.046 RESID 16 (S): N 125.109 125.109 123.375 1.734 RESID 16 (S): HA 4.582 4.582 4.650 -0.068 RESID 16 (S): CA 57.628 57.628 57.141 0.487 RESID 16 (S): H 9.528 9.528 9.845 -0.317 RESID 17 (Q): N 120.159 120.159 121.701 -1.542 RESID 17 (Q): HA 3.883 3.883 3.961 -0.078 RESID 17 (Q): CA 62.611 62.611 60.097 2.514 RESID 17 (Q): H 9.587 9.587 9.007 0.580 RESID 18 (S): N 113.031 113.031 114.896 -1.865 RESID 18 (S): H 9.072 9.072 8.520 0.552 RESID 19 (E): N 124.022 124.022 122.670 1.352 RESID 19 (E): HA 4.217 4.217 4.080 0.137 RESID 19 (E): CA 59.697 59.697 59.469 0.228 RESID 19 (E): H 8.409 8.409 7.469 0.940 RESID 20 (L): N 119.979 119.979 120.558 -0.579 RESID 20 (L): HA 4.116 4.116 3.911 0.205 RESID 20 (L): CA 58.395 58.395 58.597 -0.202 RESID 20 (L): H 8.381 8.381 8.373 0.008 RESID 21 (A): N 119.822 119.822 121.142 -1.320 RESID 21 (A): HA 3.615 3.615 4.001 -0.386 RESID 21 (A): CA 54.743 54.743 55.032 -0.290 RESID 21 (A): CB 17.674 17.674 17.927 -0.253 RESID 21 (A): H 8.670 8.670 8.813 -0.143 RESID 22 (A): N 117.186 117.186 122.666 -5.480 RESID 22 (A): HA 4.306 4.306 4.043 0.263 RESID 22 (A): CA 55.532 55.532 54.673 0.859 RESID 22 (A): CB 18.469 18.469 18.236 0.233 RESID 22 (A): H 7.869 7.869 8.390 -0.521 RESID 23 (L): N 118.476 118.476 117.920 0.556 RESID 23 (L): HA 4.089 4.089 3.810 0.279 RESID 23 (L): CA 58.127 58.127 57.124 1.003 RESID 23 (L): H 7.581 7.581 8.016 -0.435 RESID 24 (L): HA 4.312 4.312 4.141 0.171 RESID 24 (L): CA 55.700 55.700 55.553 0.147 RESID 25 (E): N 114.844 114.844 115.035 -0.191 RESID 25 (E): HA 4.084 4.084 3.986 0.098 RESID 25 (E): CA 58.233 58.233 57.253 0.980 RESID 25 (E): H 8.076 8.076 7.758 0.318 RESID 26 (V): N 109.651 109.651 110.151 -0.500 RESID 26 (V): HA 4.893 4.893 4.490 0.403 RESID 26 (V): CA 59.120 59.120 59.119 0.001 RESID 26 (V): H 8.037 8.037 7.377 0.660 RESID 27 (S): N 114.367 114.367 116.929 -2.562 RESID 27 (S): CB 63.110 63.110 62.951 0.159 RESID 27 (S): H 8.694 8.694 8.652 0.042 RESID 28 (R): N 115.247 115.247 121.644 -6.397 RESID 28 (R): HA 3.779 3.779 3.950 -0.171 RESID 28 (R): CA 60.683 60.683 58.802 1.881 RESID 28 (R): CB 29.889 29.889 28.500 1.389 RESID 28 (R): H 8.301 8.301 8.492 -0.191 RESID 29 (Q): N 117.269 117.269 119.184 -1.915 RESID 29 (Q): HA 4.237 4.237 4.029 0.208 RESID 29 (Q): CA 60.013 60.013 59.037 0.976 RESID 29 (Q): CB 28.398 28.398 27.934 0.464 RESID 29 (Q): H 8.882 8.882 8.132 0.750 RESID 30 (T): N 119.977 119.977 116.582 3.395 RESID 30 (T): HA 4.601 4.601 4.008 0.593 RESID 30 (T): CA 68.731 68.731 66.364 2.367 RESID 30 (T): CB 67.567 67.567 68.636 -1.069 RESID 30 (T): H 8.203 8.203 8.370 -0.167 RESID 31 (I): N 118.714 118.714 121.561 -2.847 RESID 31 (I): HA 3.785 3.785 3.689 0.096 RESID 31 (I): CA 62.155 62.155 64.523 -2.368 RESID 31 (I): CB 35.826 35.826 37.888 -2.062 RESID 31 (I): H 7.197 7.197 7.492 -0.295 RESID 32 (N): N 118.007 118.007 119.189 -1.182 RESID 32 (N): HA 4.346 4.346 4.631 -0.285 RESID 32 (N): CA 58.058 58.058 56.423 1.635 RESID 32 (N): CB 40.054 40.054 38.063 1.990 RESID 32 (N): H 8.730 8.730 9.082 -0.352 RESID 33 (G): N 124.914 124.914 107.492 17.422 RESID 33 (G): H 8.713 8.713 7.846 0.867 RESID 34 (I): N 122.110 122.110 118.025 4.085 RESID 34 (I): HA 4.351 4.351 4.089 0.262 RESID 34 (I): CA 65.443 65.443 63.093 2.350 RESID 34 (I): CB 39.186 39.186 37.790 1.396 RESID 34 (I): H 8.246 8.246 7.202 1.044 RESID 35 (E): N 120.672 120.672 122.811 -2.139 RESID 35 (E): HA 4.327 4.327 4.100 0.227 RESID 35 (E): CA 60.689 60.689 60.524 0.165 RESID 35 (E): H 8.684 8.684 9.001 -0.317 RESID 36 (K): N 115.941 115.941 115.910 0.031 RESID 36 (K): HA 4.612 4.612 4.342 0.270 RESID 36 (K): CA 56.301 56.301 57.649 -1.348 RESID 36 (K): H 8.152 8.152 7.602 0.550 RESID 37 (N): N 114.474 114.474 117.178 -2.704 RESID 37 (N): HA 4.898 4.898 4.560 0.338 RESID 37 (N): CA 56.060 56.060 55.423 0.637 RESID 37 (N): CB 37.776 37.776 38.976 -1.200 RESID 37 (N): H 8.263 8.263 7.628 0.635 RESID 38 (K): N 115.022 115.022 116.587 -1.565 RESID 38 (K): HA 4.480 4.480 4.016 0.464 RESID 38 (K): CA 56.844 56.844 58.330 -1.486 RESID 38 (K): CB 34.031 34.031 33.375 0.656 RESID 38 (K): H 8.789 8.789 8.144 0.645 RESID 39 (Y): N 116.894 116.894 117.157 -0.263 RESID 39 (Y): HA 4.695 4.695 4.750 -0.055 RESID 39 (Y): CA 56.323 56.323 56.118 0.205 RESID 39 (Y): H 7.120 7.120 8.052 -0.932 RESID 40 (N): N 123.571 123.571 117.982 5.589 RESID 40 (N): H 8.925 8.925 8.430 0.495 RESID 41 (P): HA 3.855 3.855 4.484 -0.629 RESID 41 (P): CA 63.572 63.572 63.708 -0.136 RESID 41 (P): CB 32.461 32.461 31.989 0.472 RESID 42 (S): N 125.757 125.757 119.134 6.623 RESID 42 (S): HA 4.596 4.596 4.421 0.175 RESID 42 (S): CA 58.235 58.235 58.711 -0.476 RESID 42 (S): H 8.113 8.113 9.607 -1.494 RESID 43 (L): N 120.595 120.595 127.159 -6.564 RESID 43 (L): HA 4.027 4.027 3.906 0.121 RESID 43 (L): CA 59.081 59.081 59.193 -0.112 RESID 43 (L): H 9.354 9.354 8.834 0.520 RESID 44 (Q): N 116.009 116.009 118.614 -2.605 RESID 44 (Q): HA 3.757 3.757 4.020 -0.263 RESID 44 (Q): CA 60.740 60.740 59.204 1.536 RESID 44 (Q): H 8.964 8.964 8.385 0.579 RESID 45 (L): N 119.443 119.443 119.885 -0.442 RESID 45 (L): HA 3.645 3.645 4.028 -0.383 RESID 45 (L): CA 54.699 54.699 58.085 -3.386 RESID 45 (L): H 8.167 8.167 7.793 0.374 RESID 46 (A): N 120.477 120.477 122.616 -2.139 RESID 46 (A): HA 4.029 4.029 3.986 0.043 RESID 46 (A): CA 56.485 56.485 55.314 1.171 RESID 46 (A): CB 20.653 20.653 18.144 2.509 RESID 46 (A): H 8.559 8.559 8.720 -0.161 RESID 47 (L): N 116.564 116.564 118.174 -1.610 RESID 47 (L): HA 4.182 4.182 3.833 0.349 RESID 47 (L): CA 58.401 58.401 57.858 0.543 RESID 47 (L): H 8.787 8.787 8.725 0.062 RESID 48 (K): N 121.007 121.007 118.801 2.206 RESID 48 (K): HA 3.720 3.720 4.064 -0.344 RESID 48 (K): CA 60.739 60.739 59.610 1.129 RESID 48 (K): H 8.106 8.106 8.122 -0.016 RESID 49 (I): N 120.417 120.417 114.655 5.762 RESID 49 (I): HA 3.674 3.674 4.245 -0.571 RESID 49 (I): CA 67.644 67.644 63.013 4.631 RESID 49 (I): H 8.831 8.831 8.281 0.550 RESID 50 (A): N 120.372 120.372 125.271 -4.899 RESID 50 (A): HA 4.096 4.096 3.985 0.111 RESID 50 (A): CA 56.212 56.212 55.135 1.077 RESID 50 (A): CB 18.830 18.830 17.675 1.155 RESID 50 (A): H 8.235 8.235 8.691 -0.456 RESID 51 (Y): N 116.980 116.980 118.528 -1.548 RESID 51 (Y): HA 4.355 4.355 4.084 0.271 RESID 51 (Y): CA 62.332 62.332 61.782 0.550 RESID 51 (Y): H 8.209 8.209 7.819 0.390 RESID 52 (Y): N 118.569 118.569 116.994 1.575 RESID 52 (Y): HA 4.323 4.323 4.133 0.190 RESID 52 (Y): CA 63.976 63.976 60.956 3.020 RESID 52 (Y): H 9.129 9.129 7.750 1.379 RESID 53 (L): N 115.377 115.377 121.478 -6.101 RESID 53 (L): HA 4.587 4.587 4.281 0.306 RESID 53 (L): CA 54.973 54.973 53.859 1.114 RESID 53 (L): H 8.475 8.475 9.196 -0.721 RESID 54 (N): N 122.061 122.061 121.775 0.286 RESID 54 (N): HA 4.522 4.522 4.301 0.221 RESID 54 (N): CA 54.568 54.568 54.785 -0.217 RESID 54 (N): CB 38.485 38.485 37.169 1.316 RESID 54 (N): H 8.121 8.121 8.781 -0.660 RESID 55 (T): N 114.942 114.942 116.634 -1.692 RESID 55 (T): HA 5.060 5.060 4.476 0.584 RESID 55 (T): CA 61.017 61.017 59.502 1.515 RESID 55 (T): CB 75.522 75.522 70.550 4.972 RESID 55 (T): H 8.315 8.315 7.783 0.532 RESID 56 (P): HA 4.608 4.608 4.496 0.112 RESID 56 (P): CA 63.358 63.358 62.562 0.796 RESID 57 (L): HA 4.209 4.209 3.941 0.268 RESID 57 (L): CA 60.622 60.622 58.660 1.962 RESID 58 (E): N 123.065 123.065 118.840 4.225 RESID 58 (E): HA 4.912 4.912 3.755 1.157 RESID 58 (E): CA 59.525 59.525 59.087 0.438 RESID 58 (E): H 9.418 9.418 8.362 1.056 RESID 59 (D): N 117.640 117.640 118.622 -0.982 RESID 59 (D): HA 4.578 4.578 4.082 0.495 RESID 59 (D): CA 56.980 56.980 56.033 0.947 RESID 59 (D): H 8.073 8.073 7.823 0.250 RESID 60 (I): N 119.506 119.506 116.947 2.559 RESID 60 (I): H 8.276 8.276 7.649 0.627 RESID 61 (F): N 115.913 115.913 116.644 -0.731 RESID 61 (F): H 8.567 8.567 7.527 1.040 RESID 63 (W): N 125.522 125.522 121.619 3.903 RESID 63 (W): H 9.524 9.524 8.189 1.335 RESID 64 (Q): N 127.251 127.251 126.478 0.773 RESID 64 (Q): CB 31.573 31.573 28.660 2.913 RESID 64 (Q): H 8.048 8.048 7.633 0.415 RESID 65 (P): HA 4.597 4.597 4.273 0.324 RESID 65 (P): CA 62.029 62.029 63.123 -1.094 N HA C CA CB H RESID 3 (I): ----- 0.491 ----- -0.393 5.221 ----- RESID 4 (N): 4.715 ----- ----- ----- ----- 0.233 RESID 6 (L): -6.753 -0.349 ----- 2.131 ----- -1.105 RESID 7 (K): 0.134 0.003 ----- 1.854 1.154 0.502 RESID 8 (L): -3.975 0.112 ----- 0.917 1.054 0.385 RESID 9 (I): 0.434 0.139 ----- 0.522 1.264 0.289 RESID 10 (R): -1.300 0.009 ----- 1.602 ----- 0.370 RESID 11 (E): -2.021 0.165 ----- 1.301 ----- 0.218 RESID 12 (K): 1.621 0.146 ----- 1.348 0.487 0.654 RESID 13 (K): -1.590 0.127 ----- -0.496 -0.987 -0.373 RESID 14 (K): -0.520 0.054 ----- 0.479 ----- 0.120 RESID 15 (I): 4.973 -0.200 ----- 0.665 ----- -0.046 RESID 16 (S): 1.734 -0.068 ----- 0.487 ----- -0.317 RESID 17 (Q): -1.542 -0.078 ----- 2.514 ----- 0.580 RESID 18 (S): -1.865 ----- ----- ----- ----- 0.552 RESID 19 (E): 1.352 0.137 ----- 0.228 ----- 0.940 RESID 20 (L): -0.579 0.205 ----- -0.202 ----- 0.008 RESID 21 (A): -1.320 -0.386 ----- -0.290 -0.253 -0.143 RESID 22 (A): -5.480 0.263 ----- 0.859 0.233 -0.521 RESID 23 (L): 0.556 0.279 ----- 1.003 ----- -0.435 RESID 24 (L): ----- 0.171 ----- 0.147 ----- ----- RESID 25 (E): -0.191 0.098 ----- 0.980 ----- 0.318 RESID 26 (V): -0.500 0.403 ----- 0.001 ----- 0.660 RESID 27 (S): -2.562 ----- ----- ----- 0.159 0.042 RESID 28 (R): -6.397 -0.171 ----- 1.881 1.389 -0.191 RESID 29 (Q): -1.915 0.208 ----- 0.976 0.464 0.750 RESID 30 (T): 3.395 0.593 ----- 2.367 -1.069 -0.167 RESID 31 (I): -2.847 0.096 ----- -2.368 -2.062 -0.295 RESID 32 (N): -1.182 -0.285 ----- 1.635 1.990 -0.352 RESID 33 (G): 17.422 ----- ----- ----- ----- 0.867 RESID 34 (I): 4.085 0.262 ----- 2.350 1.396 1.044 RESID 35 (E): -2.139 0.227 ----- 0.165 ----- -0.317 RESID 36 (K): 0.031 0.270 ----- -1.348 ----- 0.550 RESID 37 (N): -2.704 0.338 ----- 0.637 -1.200 0.635 RESID 38 (K): -1.565 0.464 ----- -1.486 0.656 0.645 RESID 39 (Y): -0.263 -0.055 ----- 0.205 ----- -0.932 RESID 40 (N): 5.589 ----- ----- ----- ----- 0.495 RESID 41 (P): ----- -0.629 ----- -0.136 0.472 ----- RESID 42 (S): 6.623 0.175 ----- -0.476 ----- -1.494 RESID 43 (L): -6.564 0.121 ----- -0.112 ----- 0.520 RESID 44 (Q): -2.605 -0.263 ----- 1.536 ----- 0.579 RESID 45 (L): -0.442 -0.383 ----- -3.386 ----- 0.374 RESID 46 (A): -2.139 0.043 ----- 1.171 2.509 -0.161 RESID 47 (L): -1.610 0.349 ----- 0.543 ----- 0.062 RESID 48 (K): 2.206 -0.344 ----- 1.129 ----- -0.016 RESID 49 (I): 5.762 -0.571 ----- 4.631 ----- 0.550 RESID 50 (A): -4.899 0.111 ----- 1.077 1.155 -0.456 RESID 51 (Y): -1.548 0.271 ----- 0.550 ----- 0.390 RESID 52 (Y): 1.575 0.190 ----- 3.020 ----- 1.379 RESID 53 (L): -6.101 0.306 ----- 1.114 ----- -0.721 RESID 54 (N): 0.286 0.221 ----- -0.217 1.316 -0.660 RESID 55 (T): -1.692 0.584 ----- 1.515 4.972 0.532 RESID 56 (P): ----- 0.112 ----- 0.796 ----- ----- RESID 57 (L): ----- 0.268 ----- 1.962 ----- ----- RESID 58 (E): 4.225 1.157 ----- 0.438 ----- 1.056 RESID 59 (D): -0.982 0.495 ----- 0.947 ----- 0.250 RESID 60 (I): 2.559 ----- ----- ----- ----- 0.627 RESID 61 (F): -0.731 ----- ----- ----- ----- 1.040 RESID 63 (W): 3.903 ----- ----- ----- ----- 1.335 RESID 64 (Q): 0.773 ----- ----- ----- 2.913 0.415 RESID 65 (P): ----- 0.324 ----- -1.094 ----- ----- DATA CS_STAT_INFO N RMS: 3.899 ppm Count: 56 Average Difference: 0.071 +/- 3.934 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 52 Average Difference: -0.119 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 52 Average Difference: -0.686 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 2.050 ppm Count: 24 Average Difference: -1.101 +/- 1.767 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 56 Average Difference: -0.222 +/- 0.606 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 120.346 2.520 RESID 2 (I): CB 39.823 39.823 41.585 -1.762 RESID 2 (I): H 9.234 9.234 8.900 0.334 RESID 3 (I): HA 4.480 4.480 4.076 0.404 RESID 3 (I): CA 60.663 60.663 61.902 -1.239 RESID 3 (I): CB 39.555 39.555 38.876 0.679 RESID 4 (N): N 124.006 124.006 120.605 3.401 RESID 4 (N): H 9.158 9.158 8.392 0.766 RESID 6 (L): N 120.561 120.561 126.600 -6.039 RESID 6 (L): HA 3.779 3.779 4.094 -0.315 RESID 6 (L): CA 60.599 60.599 57.994 2.605 RESID 6 (L): H 8.637 8.637 8.195 0.442 RESID 7 (K): N 118.177 118.177 117.880 0.297 RESID 7 (K): HA 3.971 3.971 3.992 -0.021 RESID 7 (K): CA 61.320 61.320 59.036 2.284 RESID 7 (K): CB 32.434 32.434 31.411 1.023 RESID 7 (K): H 9.010 9.010 8.315 0.695 RESID 8 (L): N 116.280 116.280 120.379 -4.099 RESID 8 (L): HA 4.162 4.162 4.086 0.076 RESID 8 (L): CA 58.290 58.290 57.202 1.088 RESID 8 (L): CB 42.759 42.759 41.915 0.844 RESID 8 (L): H 7.762 7.762 7.452 0.310 RESID 9 (I): N 119.178 119.178 119.001 0.177 RESID 9 (I): HA 3.864 3.864 3.725 0.139 RESID 9 (I): CA 63.901 63.901 63.282 0.619 RESID 9 (I): CB 37.684 37.684 36.154 1.530 RESID 9 (I): H 8.277 8.277 7.489 0.788 RESID 10 (R): N 120.083 120.083 119.999 0.084 RESID 10 (R): HA 3.878 3.878 3.955 -0.077 RESID 10 (R): CA 61.826 61.826 59.789 2.037 RESID 10 (R): H 9.313 9.313 7.872 1.441 RESID 11 (E): N 115.851 115.851 119.748 -3.897 RESID 11 (E): HA 4.239 4.239 4.082 0.157 RESID 11 (E): CA 60.286 60.286 58.971 1.315 RESID 11 (E): H 8.760 8.760 8.067 0.693 RESID 12 (K): N 122.969 122.969 119.143 3.826 RESID 12 (K): HA 4.261 4.261 4.147 0.114 RESID 12 (K): CA 60.217 60.217 57.660 2.557 RESID 12 (K): CB 32.898 32.898 32.423 0.475 RESID 12 (K): H 8.300 8.300 7.847 0.453 RESID 13 (K): N 116.249 116.249 117.497 -1.248 RESID 13 (K): HA 4.313 4.313 4.244 0.069 RESID 13 (K): CA 55.846 55.846 55.430 0.416 RESID 13 (K): CB 31.753 31.753 33.074 -1.321 RESID 13 (K): H 7.807 7.807 7.600 0.207 RESID 14 (K): N 115.342 115.342 116.743 -1.401 RESID 14 (K): HA 4.083 4.083 3.977 0.106 RESID 14 (K): CA 58.054 58.054 57.600 0.454 RESID 14 (K): H 8.128 8.128 8.030 0.098 RESID 15 (I): N 118.385 118.385 114.061 4.324 RESID 15 (I): HA 4.606 4.606 4.709 -0.103 RESID 15 (I): CA 59.803 59.803 58.825 0.978 RESID 15 (I): H 7.601 7.601 7.597 0.004 RESID 16 (S): N 125.109 125.109 122.928 2.181 RESID 16 (S): HA 4.582 4.582 4.373 0.209 RESID 16 (S): CA 57.628 57.628 57.491 0.137 RESID 16 (S): H 9.528 9.528 8.596 0.932 RESID 17 (Q): N 120.159 120.159 119.523 0.636 RESID 17 (Q): HA 3.883 3.883 4.052 -0.169 RESID 17 (Q): CA 62.611 62.611 58.963 3.648 RESID 17 (Q): H 9.587 9.587 8.856 0.731 RESID 18 (S): N 113.031 113.031 114.814 -1.783 RESID 18 (S): H 9.072 9.072 8.550 0.522 RESID 19 (E): N 124.022 124.022 121.666 2.356 RESID 19 (E): HA 4.217 4.217 4.070 0.147 RESID 19 (E): CA 59.697 59.697 59.372 0.325 RESID 19 (E): H 8.409 8.409 7.894 0.515 RESID 20 (L): N 119.979 119.979 119.290 0.689 RESID 20 (L): HA 4.116 4.116 3.973 0.143 RESID 20 (L): CA 58.395 58.395 57.934 0.462 RESID 20 (L): H 8.381 8.381 7.650 0.731 RESID 21 (A): N 119.822 119.822 120.990 -1.168 RESID 21 (A): HA 3.615 3.615 4.207 -0.592 RESID 21 (A): CA 54.743 54.743 54.431 0.312 RESID 21 (A): CB 17.674 17.674 18.284 -0.610 RESID 21 (A): H 8.670 8.670 7.576 1.094 RESID 22 (A): N 117.186 117.186 122.456 -5.270 RESID 22 (A): HA 4.306 4.306 4.020 0.286 RESID 22 (A): CA 55.532 55.532 54.792 0.740 RESID 22 (A): CB 18.469 18.469 18.462 0.007 RESID 22 (A): H 7.869 7.869 8.760 -0.891 RESID 23 (L): N 118.476 118.476 117.116 1.360 RESID 23 (L): HA 4.089 4.089 3.950 0.139 RESID 23 (L): CA 58.127 58.127 57.319 0.808 RESID 23 (L): H 7.581 7.581 7.816 -0.235 RESID 24 (L): HA 4.312 4.312 4.192 0.120 RESID 24 (L): CA 55.700 55.700 55.466 0.234 RESID 25 (E): N 114.844 114.844 116.162 -1.318 RESID 25 (E): HA 4.084 4.084 4.008 0.076 RESID 25 (E): CA 58.233 58.233 57.463 0.770 RESID 25 (E): H 8.076 8.076 8.388 -0.312 RESID 26 (V): N 109.651 109.651 111.416 -1.765 RESID 26 (V): HA 4.893 4.893 4.546 0.347 RESID 26 (V): CA 59.120 59.120 59.263 -0.143 RESID 26 (V): H 8.037 8.037 7.110 0.927 RESID 27 (S): N 114.367 114.367 117.039 -2.672 RESID 27 (S): CB 63.110 63.110 62.852 0.258 RESID 27 (S): H 8.694 8.694 8.759 -0.065 RESID 28 (R): N 115.247 115.247 123.234 -7.987 RESID 28 (R): HA 3.779 3.779 3.948 -0.169 RESID 28 (R): CA 60.683 60.683 59.073 1.610 RESID 28 (R): CB 29.889 29.889 29.529 0.360 RESID 28 (R): H 8.301 8.301 8.106 0.195 RESID 29 (Q): N 117.269 117.269 117.215 0.054 RESID 29 (Q): HA 4.237 4.237 3.997 0.240 RESID 29 (Q): CA 60.013 60.013 59.339 0.674 RESID 29 (Q): CB 28.398 28.398 28.426 -0.028 RESID 29 (Q): H 8.882 8.882 7.897 0.985 RESID 30 (T): N 119.977 119.977 113.903 6.074 RESID 30 (T): HA 4.601 4.601 4.064 0.537 RESID 30 (T): CA 68.731 68.731 66.138 2.593 RESID 30 (T): CB 67.567 67.567 68.573 -1.006 RESID 30 (T): H 8.203 8.203 8.130 0.073 RESID 31 (I): N 118.714 118.714 117.405 1.309 RESID 31 (I): HA 3.785 3.785 4.139 -0.354 RESID 31 (I): CA 62.155 62.155 62.952 -0.797 RESID 31 (I): CB 35.826 35.826 37.591 -1.765 RESID 31 (I): H 7.197 7.197 7.754 -0.557 RESID 32 (N): N 118.007 118.007 121.119 -3.112 RESID 32 (N): HA 4.346 4.346 4.677 -0.331 RESID 32 (N): CA 58.058 58.058 56.959 1.099 RESID 32 (N): CB 40.054 40.054 38.579 1.475 RESID 32 (N): H 8.730 8.730 8.886 -0.156 RESID 33 (G): N 124.914 124.914 108.715 16.199 RESID 33 (G): H 8.713 8.713 8.090 0.623 RESID 34 (I): N 122.110 122.110 122.743 -0.633 RESID 34 (I): HA 4.351 4.351 3.739 0.612 RESID 34 (I): CA 65.443 65.443 63.179 2.264 RESID 34 (I): CB 39.186 39.186 37.145 2.041 RESID 34 (I): H 8.246 8.246 7.631 0.615 RESID 35 (E): N 120.672 120.672 117.932 2.740 RESID 35 (E): HA 4.327 4.327 4.135 0.192 RESID 35 (E): CA 60.689 60.689 59.480 1.208 RESID 35 (E): H 8.684 8.684 8.716 -0.032 RESID 36 (K): N 115.941 115.941 116.595 -0.654 RESID 36 (K): HA 4.612 4.612 4.406 0.206 RESID 36 (K): CA 56.301 56.301 56.547 -0.246 RESID 36 (K): H 8.152 8.152 7.892 0.260 RESID 37 (N): N 114.474 114.474 117.482 -3.008 RESID 37 (N): HA 4.898 4.898 4.532 0.366 RESID 37 (N): CA 56.060 56.060 55.476 0.584 RESID 37 (N): CB 37.776 37.776 39.167 -1.391 RESID 37 (N): H 8.263 8.263 8.405 -0.142 RESID 38 (K): N 115.022 115.022 116.547 -1.525 RESID 38 (K): HA 4.480 4.480 4.096 0.384 RESID 38 (K): CA 56.844 56.844 57.987 -1.143 RESID 38 (K): CB 34.031 34.031 33.691 0.340 RESID 38 (K): H 8.789 8.789 7.695 1.094 RESID 39 (Y): N 116.894 116.894 117.975 -1.081 RESID 39 (Y): HA 4.695 4.695 4.746 -0.051 RESID 39 (Y): CA 56.323 56.323 56.289 0.034 RESID 39 (Y): H 7.120 7.120 7.538 -0.418 RESID 40 (N): N 123.571 123.571 117.510 6.061 RESID 40 (N): H 8.925 8.925 8.426 0.499 RESID 41 (P): HA 3.855 3.855 4.367 -0.512 RESID 41 (P): CA 63.572 63.572 63.829 -0.257 RESID 41 (P): CB 32.461 32.461 31.912 0.549 RESID 42 (S): N 125.757 125.757 119.079 6.678 RESID 42 (S): HA 4.596 4.596 4.519 0.077 RESID 42 (S): CA 58.235 58.235 57.978 0.257 RESID 42 (S): H 8.113 8.113 8.302 -0.189 RESID 43 (L): N 120.595 120.595 127.117 -6.522 RESID 43 (L): HA 4.027 4.027 4.006 0.021 RESID 43 (L): CA 59.081 59.081 59.404 -0.323 RESID 43 (L): H 9.354 9.354 8.917 0.437 RESID 44 (Q): N 116.009 116.009 118.633 -2.624 RESID 44 (Q): HA 3.757 3.757 4.334 -0.577 RESID 44 (Q): CA 60.740 60.740 59.464 1.276 RESID 44 (Q): H 8.964 8.964 8.463 0.501 RESID 45 (L): N 119.443 119.443 120.264 -0.821 RESID 45 (L): HA 3.645 3.645 4.179 -0.534 RESID 45 (L): CA 54.699 54.699 57.165 -2.466 RESID 45 (L): H 8.167 8.167 7.782 0.385 RESID 46 (A): N 120.477 120.477 122.229 -1.752 RESID 46 (A): HA 4.029 4.029 4.073 -0.044 RESID 46 (A): CA 56.485 56.485 55.149 1.336 RESID 46 (A): CB 20.653 20.653 18.381 2.272 RESID 46 (A): H 8.559 8.559 8.648 -0.089 RESID 47 (L): N 116.564 116.564 120.135 -3.571 RESID 47 (L): HA 4.182 4.182 3.898 0.284 RESID 47 (L): CA 58.401 58.401 57.716 0.685 RESID 47 (L): H 8.787 8.787 8.682 0.105 RESID 48 (K): N 121.007 121.007 118.594 2.413 RESID 48 (K): HA 3.720 3.720 4.038 -0.318 RESID 48 (K): CA 60.739 60.739 59.432 1.307 RESID 48 (K): H 8.106 8.106 7.494 0.612 RESID 49 (I): N 120.417 120.417 118.758 1.659 RESID 49 (I): HA 3.674 3.674 4.149 -0.475 RESID 49 (I): CA 67.644 67.644 62.380 5.264 RESID 49 (I): H 8.831 8.831 7.576 1.255 RESID 50 (A): N 120.372 120.372 124.528 -4.156 RESID 50 (A): HA 4.096 4.096 3.835 0.261 RESID 50 (A): CA 56.212 56.212 55.398 0.814 RESID 50 (A): CB 18.830 18.830 17.290 1.540 RESID 50 (A): H 8.235 8.235 8.573 -0.338 RESID 51 (Y): N 116.980 116.980 116.825 0.155 RESID 51 (Y): HA 4.355 4.355 4.173 0.182 RESID 51 (Y): CA 62.332 62.332 61.872 0.460 RESID 51 (Y): H 8.209 8.209 8.144 0.065 RESID 52 (Y): N 118.569 118.569 119.383 -0.814 RESID 52 (Y): HA 4.323 4.323 4.211 0.112 RESID 52 (Y): CA 63.976 63.976 60.593 3.383 RESID 52 (Y): H 9.129 9.129 7.867 1.262 RESID 53 (L): N 115.377 115.377 119.934 -4.557 RESID 53 (L): HA 4.587 4.587 3.718 0.869 RESID 53 (L): CA 54.973 54.973 57.834 -2.861 RESID 53 (L): H 8.475 8.475 8.805 -0.330 RESID 54 (N): N 122.061 122.061 115.416 6.645 RESID 54 (N): HA 4.522 4.522 4.223 0.299 RESID 54 (N): CA 54.568 54.568 54.807 -0.239 RESID 54 (N): CB 38.485 38.485 37.924 0.561 RESID 54 (N): H 8.121 8.121 8.574 -0.453 RESID 55 (T): N 114.942 114.942 114.949 -0.007 RESID 55 (T): HA 5.060 5.060 4.780 0.280 RESID 55 (T): CA 61.017 61.017 60.143 0.874 RESID 55 (T): CB 75.522 75.522 69.399 6.123 RESID 55 (T): H 8.315 8.315 7.416 0.899 RESID 56 (P): HA 4.608 4.608 4.420 0.188 RESID 56 (P): CA 63.358 63.358 63.484 -0.126 RESID 57 (L): HA 4.209 4.209 4.393 -0.184 RESID 57 (L): CA 60.622 60.622 55.742 4.880 RESID 58 (E): N 123.065 123.065 121.691 1.374 RESID 58 (E): HA 4.912 4.912 3.877 1.035 RESID 58 (E): CA 59.525 59.525 60.294 -0.768 RESID 58 (E): H 9.418 9.418 8.386 1.032 RESID 59 (D): N 117.640 117.640 119.333 -1.693 RESID 59 (D): HA 4.578 4.578 4.494 0.084 RESID 59 (D): CA 56.980 56.980 57.182 -0.202 RESID 59 (D): H 8.073 8.073 7.862 0.211 RESID 60 (I): N 119.506 119.506 119.929 -0.423 RESID 60 (I): H 8.276 8.276 7.422 0.854 RESID 61 (F): N 115.913 115.913 119.053 -3.140 RESID 61 (F): H 8.567 8.567 8.520 0.047 RESID 63 (W): N 125.522 125.522 117.974 7.548 RESID 63 (W): H 9.524 9.524 8.412 1.112 RESID 64 (Q): N 127.251 127.251 122.037 5.214 RESID 64 (Q): CB 31.573 31.573 29.656 1.917 RESID 64 (Q): H 8.048 8.048 6.362 1.687 RESID 65 (P): HA 4.597 4.597 4.667 -0.070 RESID 65 (P): CA 62.029 62.029 64.315 -2.286 N HA C CA CB H RESID 3 (I): ----- 0.404 ----- -1.239 0.679 ----- RESID 4 (N): 3.401 ----- ----- ----- ----- 0.766 RESID 6 (L): -6.039 -0.315 ----- 2.605 ----- 0.442 RESID 7 (K): 0.297 -0.021 ----- 2.284 1.023 0.695 RESID 8 (L): -4.099 0.076 ----- 1.088 0.844 0.310 RESID 9 (I): 0.177 0.139 ----- 0.619 1.530 0.788 RESID 10 (R): 0.084 -0.077 ----- 2.037 ----- 1.441 RESID 11 (E): -3.897 0.157 ----- 1.315 ----- 0.693 RESID 12 (K): 3.826 0.114 ----- 2.557 0.475 0.453 RESID 13 (K): -1.248 0.069 ----- 0.416 -1.321 0.207 RESID 14 (K): -1.401 0.106 ----- 0.454 ----- 0.098 RESID 15 (I): 4.324 -0.103 ----- 0.978 ----- 0.004 RESID 16 (S): 2.181 0.209 ----- 0.137 ----- 0.932 RESID 17 (Q): 0.636 -0.169 ----- 3.648 ----- 0.731 RESID 18 (S): -1.783 ----- ----- ----- ----- 0.522 RESID 19 (E): 2.356 0.147 ----- 0.325 ----- 0.515 RESID 20 (L): 0.689 0.143 ----- 0.462 ----- 0.731 RESID 21 (A): -1.168 -0.592 ----- 0.312 -0.610 1.094 RESID 22 (A): -5.270 0.286 ----- 0.740 0.007 -0.891 RESID 23 (L): 1.360 0.139 ----- 0.808 ----- -0.235 RESID 24 (L): ----- 0.120 ----- 0.234 ----- ----- RESID 25 (E): -1.318 0.076 ----- 0.770 ----- -0.312 RESID 26 (V): -1.765 0.347 ----- -0.143 ----- 0.927 RESID 27 (S): -2.672 ----- ----- ----- 0.258 -0.065 RESID 28 (R): -7.987 -0.169 ----- 1.610 0.360 0.195 RESID 29 (Q): 0.054 0.240 ----- 0.674 -0.028 0.985 RESID 30 (T): 6.074 0.537 ----- 2.593 -1.006 0.073 RESID 31 (I): 1.309 -0.354 ----- -0.797 -1.765 -0.557 RESID 32 (N): -3.112 -0.331 ----- 1.099 1.475 -0.156 RESID 33 (G): 16.199 ----- ----- ----- ----- 0.623 RESID 34 (I): -0.633 0.612 ----- 2.264 2.041 0.615 RESID 35 (E): 2.740 0.192 ----- 1.208 ----- -0.032 RESID 36 (K): -0.654 0.206 ----- -0.246 ----- 0.260 RESID 37 (N): -3.008 0.366 ----- 0.584 -1.391 -0.142 RESID 38 (K): -1.525 0.384 ----- -1.143 0.340 1.094 RESID 39 (Y): -1.081 -0.051 ----- 0.034 ----- -0.418 RESID 40 (N): 6.061 ----- ----- ----- ----- 0.499 RESID 41 (P): ----- -0.512 ----- -0.257 0.549 ----- RESID 42 (S): 6.678 0.077 ----- 0.257 ----- -0.189 RESID 43 (L): -6.522 0.021 ----- -0.323 ----- 0.437 RESID 44 (Q): -2.624 -0.577 ----- 1.276 ----- 0.501 RESID 45 (L): -0.821 -0.534 ----- -2.466 ----- 0.385 RESID 46 (A): -1.752 -0.044 ----- 1.336 2.272 -0.089 RESID 47 (L): -3.571 0.284 ----- 0.685 ----- 0.105 RESID 48 (K): 2.413 -0.318 ----- 1.307 ----- 0.612 RESID 49 (I): 1.659 -0.475 ----- 5.264 ----- 1.255 RESID 50 (A): -4.156 0.261 ----- 0.814 1.540 -0.338 RESID 51 (Y): 0.155 0.182 ----- 0.460 ----- 0.065 RESID 52 (Y): -0.814 0.112 ----- 3.383 ----- 1.262 RESID 53 (L): -4.557 0.869 ----- -2.861 ----- -0.330 RESID 54 (N): 6.645 0.299 ----- -0.239 0.561 -0.453 RESID 55 (T): -0.007 0.280 ----- 0.874 6.123 0.899 RESID 56 (P): ----- 0.188 ----- -0.126 ----- ----- RESID 57 (L): ----- -0.184 ----- 4.880 ----- ----- RESID 58 (E): 1.374 1.035 ----- -0.768 ----- 1.032 RESID 59 (D): -1.693 0.084 ----- -0.202 ----- 0.211 RESID 60 (I): -0.423 ----- ----- ----- ----- 0.854 RESID 61 (F): -3.140 ----- ----- ----- ----- 0.047 RESID 63 (W): 7.548 ----- ----- ----- ----- 1.112 RESID 64 (Q): 5.214 ----- ----- ----- 1.917 1.687 RESID 65 (P): ----- -0.070 ----- -2.286 ----- ----- DATA CS_STAT_INFO N RMS: 4.039 ppm Count: 56 Average Difference: -0.129 +/- 4.074 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 52 Average Difference: -0.074 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.727 ppm Count: 52 Average Difference: -0.756 +/- 1.568 ppm DATA CS_STAT_INFO CB RMS: 1.733 ppm Count: 24 Average Difference: -0.588 +/- 1.665 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 56 Average Difference: -0.398 +/- 0.551 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 119.983 2.883 RESID 2 (I): CB 39.823 39.823 38.618 1.205 RESID 2 (I): H 9.234 9.234 7.771 1.463 RESID 3 (I): HA 4.480 4.480 4.133 0.347 RESID 3 (I): CA 60.663 60.663 59.631 1.032 RESID 3 (I): CB 39.555 39.555 34.859 4.696 RESID 4 (N): N 124.006 124.006 123.184 0.822 RESID 4 (N): H 9.158 9.158 8.193 0.965 RESID 6 (L): N 120.561 120.561 123.309 -2.748 RESID 6 (L): HA 3.779 3.779 4.006 -0.227 RESID 6 (L): CA 60.599 60.599 57.853 2.745 RESID 6 (L): H 8.637 8.637 8.264 0.373 RESID 7 (K): N 118.177 118.177 119.641 -1.464 RESID 7 (K): HA 3.971 3.971 3.967 0.004 RESID 7 (K): CA 61.320 61.320 59.757 1.563 RESID 7 (K): CB 32.434 32.434 31.884 0.550 RESID 7 (K): H 9.010 9.010 7.565 1.445 RESID 8 (L): N 116.280 116.280 118.997 -2.717 RESID 8 (L): HA 4.162 4.162 4.094 0.068 RESID 8 (L): CA 58.290 58.290 57.387 0.903 RESID 8 (L): CB 42.759 42.759 41.876 0.883 RESID 8 (L): H 7.762 7.762 7.789 -0.027 RESID 9 (I): N 119.178 119.178 118.658 0.520 RESID 9 (I): HA 3.864 3.864 3.715 0.149 RESID 9 (I): CA 63.901 63.901 63.131 0.770 RESID 9 (I): CB 37.684 37.684 36.753 0.931 RESID 9 (I): H 8.277 8.277 8.124 0.153 RESID 10 (R): N 120.083 120.083 120.682 -0.599 RESID 10 (R): HA 3.878 3.878 3.837 0.041 RESID 10 (R): CA 61.826 61.826 59.865 1.960 RESID 10 (R): H 9.313 9.313 8.731 0.582 RESID 11 (E): N 115.851 115.851 117.010 -1.159 RESID 11 (E): HA 4.239 4.239 4.018 0.221 RESID 11 (E): CA 60.286 60.286 58.844 1.442 RESID 11 (E): H 8.760 8.760 7.796 0.964 RESID 12 (K): N 122.969 122.969 119.460 3.509 RESID 12 (K): HA 4.261 4.261 4.100 0.161 RESID 12 (K): CA 60.217 60.217 58.497 1.720 RESID 12 (K): CB 32.898 32.898 32.280 0.618 RESID 12 (K): H 8.300 8.300 7.682 0.618 RESID 13 (K): N 116.249 116.249 117.434 -1.185 RESID 13 (K): HA 4.313 4.313 4.137 0.176 RESID 13 (K): CA 55.846 55.846 56.495 -0.648 RESID 13 (K): CB 31.753 31.753 32.494 -0.741 RESID 13 (K): H 7.807 7.807 7.734 0.073 RESID 14 (K): N 115.342 115.342 114.678 0.664 RESID 14 (K): HA 4.083 4.083 3.966 0.117 RESID 14 (K): CA 58.054 58.054 57.599 0.455 RESID 14 (K): H 8.128 8.128 7.948 0.180 RESID 15 (I): N 118.385 118.385 115.526 2.859 RESID 15 (I): HA 4.606 4.606 4.454 0.152 RESID 15 (I): CA 59.803 59.803 60.091 -0.288 RESID 15 (I): H 7.601 7.601 7.397 0.204 RESID 16 (S): N 125.109 125.109 121.433 3.676 RESID 16 (S): HA 4.582 4.582 4.354 0.228 RESID 16 (S): CA 57.628 57.628 58.704 -1.076 RESID 16 (S): H 9.528 9.528 8.690 0.838 RESID 17 (Q): N 120.159 120.159 125.459 -5.300 RESID 17 (Q): HA 3.883 3.883 4.048 -0.165 RESID 17 (Q): CA 62.611 62.611 59.549 3.062 RESID 17 (Q): H 9.587 9.587 8.985 0.602 RESID 18 (S): N 113.031 113.031 115.255 -2.224 RESID 18 (S): H 9.072 9.072 8.393 0.679 RESID 19 (E): N 124.022 124.022 122.089 1.933 RESID 19 (E): HA 4.217 4.217 4.096 0.121 RESID 19 (E): CA 59.697 59.697 58.538 1.159 RESID 19 (E): H 8.409 8.409 7.451 0.958 RESID 20 (L): N 119.979 119.979 121.244 -1.265 RESID 20 (L): HA 4.116 4.116 3.991 0.125 RESID 20 (L): CA 58.395 58.395 57.613 0.782 RESID 20 (L): H 8.381 8.381 8.363 0.018 RESID 21 (A): N 119.822 119.822 121.557 -1.735 RESID 21 (A): HA 3.615 3.615 4.050 -0.435 RESID 21 (A): CA 54.743 54.743 54.916 -0.173 RESID 21 (A): CB 17.674 17.674 18.191 -0.517 RESID 21 (A): H 8.670 8.670 9.077 -0.407 RESID 22 (A): N 117.186 117.186 121.467 -4.281 RESID 22 (A): HA 4.306 4.306 4.031 0.275 RESID 22 (A): CA 55.532 55.532 54.559 0.974 RESID 22 (A): CB 18.469 18.469 18.114 0.355 RESID 22 (A): H 7.869 7.869 8.375 -0.506 RESID 23 (L): N 118.476 118.476 118.262 0.214 RESID 23 (L): HA 4.089 4.089 3.878 0.211 RESID 23 (L): CA 58.127 58.127 57.185 0.942 RESID 23 (L): H 7.581 7.581 7.446 0.135 RESID 24 (L): HA 4.312 4.312 4.201 0.111 RESID 24 (L): CA 55.700 55.700 55.072 0.628 RESID 25 (E): N 114.844 114.844 117.149 -2.305 RESID 25 (E): HA 4.084 4.084 3.970 0.114 RESID 25 (E): CA 58.233 58.233 57.562 0.671 RESID 25 (E): H 8.076 8.076 8.260 -0.184 RESID 26 (V): N 109.651 109.651 112.784 -3.133 RESID 26 (V): HA 4.893 4.893 4.539 0.354 RESID 26 (V): CA 59.120 59.120 60.038 -0.917 RESID 26 (V): H 8.037 8.037 7.125 0.912 RESID 27 (S): N 114.367 114.367 117.081 -2.714 RESID 27 (S): CB 63.110 63.110 62.547 0.563 RESID 27 (S): H 8.694 8.694 8.676 0.018 RESID 28 (R): N 115.247 115.247 122.869 -7.622 RESID 28 (R): HA 3.779 3.779 3.931 -0.152 RESID 28 (R): CA 60.683 60.683 59.189 1.494 RESID 28 (R): CB 29.889 29.889 29.352 0.537 RESID 28 (R): H 8.301 8.301 8.338 -0.037 RESID 29 (Q): N 117.269 117.269 116.486 0.783 RESID 29 (Q): HA 4.237 4.237 4.010 0.227 RESID 29 (Q): CA 60.013 60.013 58.972 1.041 RESID 29 (Q): CB 28.398 28.398 28.397 0.001 RESID 29 (Q): H 8.882 8.882 7.818 1.064 RESID 30 (T): N 119.977 119.977 115.529 4.448 RESID 30 (T): HA 4.601 4.601 4.096 0.505 RESID 30 (T): CA 68.731 68.731 66.156 2.575 RESID 30 (T): CB 67.567 67.567 68.635 -1.068 RESID 30 (T): H 8.203 8.203 8.272 -0.069 RESID 31 (I): N 118.714 118.714 118.312 0.402 RESID 31 (I): HA 3.785 3.785 4.036 -0.251 RESID 31 (I): CA 62.155 62.155 63.413 -1.258 RESID 31 (I): CB 35.826 35.826 37.348 -1.522 RESID 31 (I): H 7.197 7.197 7.686 -0.489 RESID 32 (N): N 118.007 118.007 120.095 -2.088 RESID 32 (N): HA 4.346 4.346 4.582 -0.236 RESID 32 (N): CA 58.058 58.058 56.937 1.121 RESID 32 (N): CB 40.054 40.054 38.389 1.665 RESID 32 (N): H 8.730 8.730 8.920 -0.190 RESID 33 (G): N 124.914 124.914 109.073 15.841 RESID 33 (G): H 8.713 8.713 7.722 0.991 RESID 34 (I): N 122.110 122.110 122.280 -0.170 RESID 34 (I): HA 4.351 4.351 3.804 0.547 RESID 34 (I): CA 65.443 65.443 63.847 1.596 RESID 34 (I): CB 39.186 39.186 38.161 1.025 RESID 34 (I): H 8.246 8.246 7.645 0.601 RESID 35 (E): N 120.672 120.672 119.827 0.845 RESID 35 (E): HA 4.327 4.327 4.075 0.252 RESID 35 (E): CA 60.689 60.689 59.631 1.058 RESID 35 (E): H 8.684 8.684 8.186 0.498 RESID 36 (K): N 115.941 115.941 117.969 -2.028 RESID 36 (K): HA 4.612 4.612 4.035 0.577 RESID 36 (K): CA 56.301 56.301 60.140 -3.839 RESID 36 (K): H 8.152 8.152 8.187 -0.035 RESID 37 (N): N 114.474 114.474 116.963 -2.489 RESID 37 (N): HA 4.898 4.898 4.564 0.334 RESID 37 (N): CA 56.060 56.060 55.644 0.416 RESID 37 (N): CB 37.776 37.776 38.420 -0.644 RESID 37 (N): H 8.263 8.263 8.029 0.234 RESID 38 (K): N 115.022 115.022 119.125 -4.103 RESID 38 (K): HA 4.480 4.480 3.884 0.596 RESID 38 (K): CA 56.844 56.844 58.397 -1.552 RESID 38 (K): CB 34.031 34.031 32.534 1.497 RESID 38 (K): H 8.789 8.789 7.634 1.155 RESID 39 (Y): N 116.894 116.894 116.424 0.470 RESID 39 (Y): HA 4.695 4.695 4.740 -0.045 RESID 39 (Y): CA 56.323 56.323 56.454 -0.131 RESID 39 (Y): H 7.120 7.120 7.676 -0.556 RESID 40 (N): N 123.571 123.571 117.433 6.138 RESID 40 (N): H 8.925 8.925 8.410 0.515 RESID 41 (P): HA 3.855 3.855 4.527 -0.672 RESID 41 (P): CA 63.572 63.572 63.292 0.280 RESID 41 (P): CB 32.461 32.461 32.280 0.181 RESID 42 (S): N 125.757 125.757 118.228 7.529 RESID 42 (S): HA 4.596 4.596 4.459 0.137 RESID 42 (S): CA 58.235 58.235 58.670 -0.436 RESID 42 (S): H 8.113 8.113 8.335 -0.222 RESID 43 (L): N 120.595 120.595 127.286 -6.691 RESID 43 (L): HA 4.027 4.027 3.940 0.087 RESID 43 (L): CA 59.081 59.081 59.472 -0.391 RESID 43 (L): H 9.354 9.354 8.811 0.543 RESID 44 (Q): N 116.009 116.009 118.916 -2.907 RESID 44 (Q): HA 3.757 3.757 4.097 -0.340 RESID 44 (Q): CA 60.740 60.740 59.063 1.677 RESID 44 (Q): H 8.964 8.964 8.500 0.464 RESID 45 (L): N 119.443 119.443 120.030 -0.587 RESID 45 (L): HA 3.645 3.645 4.087 -0.442 RESID 45 (L): CA 54.699 54.699 57.369 -2.670 RESID 45 (L): H 8.167 8.167 7.897 0.270 RESID 46 (A): N 120.477 120.477 122.883 -2.406 RESID 46 (A): HA 4.029 4.029 4.009 0.020 RESID 46 (A): CA 56.485 56.485 55.366 1.119 RESID 46 (A): CB 20.653 20.653 18.202 2.451 RESID 46 (A): H 8.559 8.559 8.777 -0.218 RESID 47 (L): N 116.564 116.564 117.791 -1.227 RESID 47 (L): HA 4.182 4.182 4.033 0.149 RESID 47 (L): CA 58.401 58.401 57.830 0.571 RESID 47 (L): H 8.787 8.787 8.826 -0.039 RESID 48 (K): N 121.007 121.007 118.756 2.251 RESID 48 (K): HA 3.720 3.720 4.142 -0.422 RESID 48 (K): CA 60.739 60.739 58.902 1.837 RESID 48 (K): H 8.106 8.106 7.538 0.568 RESID 49 (I): N 120.417 120.417 115.694 4.723 RESID 49 (I): HA 3.674 3.674 4.179 -0.505 RESID 49 (I): CA 67.644 67.644 63.612 4.032 RESID 49 (I): H 8.831 8.831 8.603 0.228 RESID 50 (A): N 120.372 120.372 124.137 -3.765 RESID 50 (A): HA 4.096 4.096 4.012 0.084 RESID 50 (A): CA 56.212 56.212 55.105 1.107 RESID 50 (A): CB 18.830 18.830 17.907 0.923 RESID 50 (A): H 8.235 8.235 8.856 -0.621 RESID 51 (Y): N 116.980 116.980 119.265 -2.285 RESID 51 (Y): HA 4.355 4.355 4.166 0.189 RESID 51 (Y): CA 62.332 62.332 61.749 0.583 RESID 51 (Y): H 8.209 8.209 7.765 0.444 RESID 52 (Y): N 118.569 118.569 116.957 1.612 RESID 52 (Y): HA 4.323 4.323 4.037 0.286 RESID 52 (Y): CA 63.976 63.976 60.886 3.090 RESID 52 (Y): H 9.129 9.129 7.791 1.338 RESID 53 (L): N 115.377 115.377 118.811 -3.434 RESID 53 (L): HA 4.587 4.587 3.969 0.618 RESID 53 (L): CA 54.973 54.973 57.155 -2.182 RESID 53 (L): H 8.475 8.475 8.725 -0.250 RESID 54 (N): N 122.061 122.061 115.980 6.081 RESID 54 (N): HA 4.522 4.522 4.365 0.157 RESID 54 (N): CA 54.568 54.568 53.861 0.707 RESID 54 (N): CB 38.485 38.485 37.888 0.598 RESID 54 (N): H 8.121 8.121 8.741 -0.620 RESID 55 (T): N 114.942 114.942 116.381 -1.439 RESID 55 (T): HA 5.060 5.060 4.645 0.415 RESID 55 (T): CA 61.017 61.017 59.779 1.238 RESID 55 (T): CB 75.522 75.522 70.383 5.139 RESID 55 (T): H 8.315 8.315 7.476 0.839 RESID 56 (P): HA 4.608 4.608 4.494 0.114 RESID 56 (P): CA 63.358 63.358 62.792 0.566 RESID 57 (L): HA 4.209 4.209 3.923 0.286 RESID 57 (L): CA 60.622 60.622 58.478 2.144 RESID 58 (E): N 123.065 123.065 119.874 3.191 RESID 58 (E): HA 4.912 4.912 4.264 0.648 RESID 58 (E): CA 59.525 59.525 59.184 0.341 RESID 58 (E): H 9.418 9.418 8.691 0.727 RESID 59 (D): N 117.640 117.640 118.876 -1.236 RESID 59 (D): HA 4.578 4.578 4.439 0.139 RESID 59 (D): CA 56.980 56.980 56.426 0.554 RESID 59 (D): H 8.073 8.073 7.679 0.394 RESID 60 (I): N 119.506 119.506 120.829 -1.323 RESID 60 (I): H 8.276 8.276 7.337 0.939 RESID 61 (F): N 115.913 115.913 118.555 -2.642 RESID 61 (F): H 8.567 8.567 8.610 -0.043 RESID 63 (W): N 125.522 125.522 117.189 8.333 RESID 63 (W): H 9.524 9.524 7.958 1.566 RESID 64 (Q): N 127.251 127.251 119.431 7.820 RESID 64 (Q): CB 31.573 31.573 28.286 3.287 RESID 64 (Q): H 8.048 8.048 8.754 -0.706 RESID 65 (P): HA 4.597 4.597 4.393 0.204 RESID 65 (P): CA 62.029 62.029 63.972 -1.943 N HA C CA CB H RESID 3 (I): ----- 0.347 ----- 1.032 4.696 ----- RESID 4 (N): 0.822 ----- ----- ----- ----- 0.965 RESID 6 (L): -2.748 -0.227 ----- 2.745 ----- 0.373 RESID 7 (K): -1.464 0.004 ----- 1.563 0.550 1.445 RESID 8 (L): -2.717 0.068 ----- 0.903 0.883 -0.027 RESID 9 (I): 0.520 0.149 ----- 0.770 0.931 0.153 RESID 10 (R): -0.599 0.041 ----- 1.960 ----- 0.582 RESID 11 (E): -1.159 0.221 ----- 1.442 ----- 0.964 RESID 12 (K): 3.509 0.161 ----- 1.720 0.618 0.618 RESID 13 (K): -1.185 0.176 ----- -0.648 -0.741 0.073 RESID 14 (K): 0.664 0.117 ----- 0.455 ----- 0.180 RESID 15 (I): 2.859 0.152 ----- -0.288 ----- 0.204 RESID 16 (S): 3.676 0.228 ----- -1.076 ----- 0.838 RESID 17 (Q): -5.300 -0.165 ----- 3.062 ----- 0.602 RESID 18 (S): -2.224 ----- ----- ----- ----- 0.679 RESID 19 (E): 1.933 0.121 ----- 1.159 ----- 0.958 RESID 20 (L): -1.265 0.125 ----- 0.782 ----- 0.018 RESID 21 (A): -1.735 -0.435 ----- -0.173 -0.517 -0.407 RESID 22 (A): -4.281 0.275 ----- 0.974 0.355 -0.506 RESID 23 (L): 0.214 0.211 ----- 0.942 ----- 0.135 RESID 24 (L): ----- 0.111 ----- 0.628 ----- ----- RESID 25 (E): -2.305 0.114 ----- 0.671 ----- -0.184 RESID 26 (V): -3.133 0.354 ----- -0.917 ----- 0.912 RESID 27 (S): -2.714 ----- ----- ----- 0.563 0.018 RESID 28 (R): -7.622 -0.152 ----- 1.494 0.537 -0.037 RESID 29 (Q): 0.783 0.227 ----- 1.041 0.001 1.064 RESID 30 (T): 4.448 0.505 ----- 2.575 -1.068 -0.069 RESID 31 (I): 0.402 -0.251 ----- -1.258 -1.522 -0.489 RESID 32 (N): -2.088 -0.236 ----- 1.121 1.665 -0.190 RESID 33 (G): 15.841 ----- ----- ----- ----- 0.991 RESID 34 (I): -0.170 0.547 ----- 1.596 1.025 0.601 RESID 35 (E): 0.845 0.252 ----- 1.058 ----- 0.498 RESID 36 (K): -2.028 0.577 ----- -3.839 ----- -0.035 RESID 37 (N): -2.489 0.334 ----- 0.416 -0.644 0.234 RESID 38 (K): -4.103 0.596 ----- -1.552 1.497 1.155 RESID 39 (Y): 0.470 -0.045 ----- -0.131 ----- -0.556 RESID 40 (N): 6.138 ----- ----- ----- ----- 0.515 RESID 41 (P): ----- -0.672 ----- 0.280 0.181 ----- RESID 42 (S): 7.529 0.137 ----- -0.436 ----- -0.222 RESID 43 (L): -6.691 0.087 ----- -0.391 ----- 0.543 RESID 44 (Q): -2.907 -0.340 ----- 1.677 ----- 0.464 RESID 45 (L): -0.587 -0.442 ----- -2.670 ----- 0.270 RESID 46 (A): -2.406 0.020 ----- 1.119 2.451 -0.218 RESID 47 (L): -1.227 0.149 ----- 0.571 ----- -0.039 RESID 48 (K): 2.251 -0.422 ----- 1.837 ----- 0.568 RESID 49 (I): 4.723 -0.505 ----- 4.032 ----- 0.228 RESID 50 (A): -3.765 0.084 ----- 1.107 0.923 -0.621 RESID 51 (Y): -2.285 0.189 ----- 0.583 ----- 0.444 RESID 52 (Y): 1.612 0.286 ----- 3.090 ----- 1.338 RESID 53 (L): -3.434 0.618 ----- -2.182 ----- -0.250 RESID 54 (N): 6.081 0.157 ----- 0.707 0.598 -0.620 RESID 55 (T): -1.439 0.415 ----- 1.238 5.139 0.839 RESID 56 (P): ----- 0.114 ----- 0.566 ----- ----- RESID 57 (L): ----- 0.286 ----- 2.144 ----- ----- RESID 58 (E): 3.191 0.648 ----- 0.341 ----- 0.727 RESID 59 (D): -1.236 0.139 ----- 0.554 ----- 0.394 RESID 60 (I): -1.323 ----- ----- ----- ----- 0.939 RESID 61 (F): -2.642 ----- ----- ----- ----- -0.043 RESID 63 (W): 8.333 ----- ----- ----- ----- 1.566 RESID 64 (Q): 7.820 ----- ----- ----- 3.287 -0.706 RESID 65 (P): ----- 0.204 ----- -1.943 ----- ----- DATA CS_STAT_INFO N RMS: 4.041 ppm Count: 56 Average Difference: -0.112 +/- 4.076 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 52 Average Difference: -0.109 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 52 Average Difference: -0.624 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 1.846 ppm Count: 24 Average Difference: -0.942 +/- 1.621 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 56 Average Difference: -0.345 +/- 0.575 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 120.767 2.099 RESID 2 (I): CB 39.823 39.823 38.150 1.673 RESID 2 (I): H 9.234 9.234 7.952 1.282 RESID 3 (I): HA 4.480 4.480 3.825 0.655 RESID 3 (I): CA 60.663 60.663 64.455 -3.792 RESID 3 (I): CB 39.555 39.555 37.543 2.012 RESID 4 (N): N 124.006 124.006 117.040 6.966 RESID 4 (N): H 9.158 9.158 8.010 1.148 RESID 6 (L): N 120.561 120.561 125.050 -4.489 RESID 6 (L): HA 3.779 3.779 3.951 -0.172 RESID 6 (L): CA 60.599 60.599 58.170 2.429 RESID 6 (L): H 8.637 8.637 8.078 0.559 RESID 7 (K): N 118.177 118.177 117.699 0.478 RESID 7 (K): HA 3.971 3.971 3.962 0.009 RESID 7 (K): CA 61.320 61.320 59.350 1.970 RESID 7 (K): CB 32.434 32.434 31.436 0.998 RESID 7 (K): H 9.010 9.010 8.222 0.788 RESID 8 (L): N 116.280 116.280 120.649 -4.369 RESID 8 (L): HA 4.162 4.162 4.067 0.095 RESID 8 (L): CA 58.290 58.290 57.289 1.001 RESID 8 (L): CB 42.759 42.759 41.781 0.978 RESID 8 (L): H 7.762 7.762 7.569 0.193 RESID 9 (I): N 119.178 119.178 120.329 -1.151 RESID 9 (I): HA 3.864 3.864 3.661 0.203 RESID 9 (I): CA 63.901 63.901 63.825 0.076 RESID 9 (I): CB 37.684 37.684 36.137 1.547 RESID 9 (I): H 8.277 8.277 8.621 -0.344 RESID 10 (R): N 120.083 120.083 119.846 0.237 RESID 10 (R): HA 3.878 3.878 3.911 -0.033 RESID 10 (R): CA 61.826 61.826 59.678 2.148 RESID 10 (R): H 9.313 9.313 8.103 1.210 RESID 11 (E): N 115.851 115.851 119.680 -3.829 RESID 11 (E): HA 4.239 4.239 4.087 0.152 RESID 11 (E): CA 60.286 60.286 58.820 1.466 RESID 11 (E): H 8.760 8.760 8.458 0.302 RESID 12 (K): N 122.969 122.969 119.465 3.504 RESID 12 (K): HA 4.261 4.261 4.144 0.117 RESID 12 (K): CA 60.217 60.217 57.853 2.364 RESID 12 (K): CB 32.898 32.898 32.423 0.475 RESID 12 (K): H 8.300 8.300 8.493 -0.193 RESID 13 (K): N 116.249 116.249 116.956 -0.707 RESID 13 (K): HA 4.313 4.313 4.234 0.079 RESID 13 (K): CA 55.846 55.846 55.618 0.228 RESID 13 (K): CB 31.753 31.753 32.917 -1.164 RESID 13 (K): H 7.807 7.807 7.514 0.293 RESID 14 (K): N 115.342 115.342 116.407 -1.065 RESID 14 (K): HA 4.083 4.083 3.948 0.135 RESID 14 (K): CA 58.054 58.054 57.729 0.325 RESID 14 (K): H 8.128 8.128 7.993 0.135 RESID 15 (I): N 118.385 118.385 114.026 4.359 RESID 15 (I): HA 4.606 4.606 4.598 0.008 RESID 15 (I): CA 59.803 59.803 59.696 0.107 RESID 15 (I): H 7.601 7.601 7.467 0.134 RESID 16 (S): N 125.109 125.109 120.921 4.188 RESID 16 (S): HA 4.582 4.582 4.603 -0.021 RESID 16 (S): CA 57.628 57.628 57.659 -0.031 RESID 16 (S): H 9.528 9.528 9.462 0.066 RESID 17 (Q): N 120.159 120.159 122.273 -2.114 RESID 17 (Q): HA 3.883 3.883 3.950 -0.067 RESID 17 (Q): CA 62.611 62.611 60.962 1.649 RESID 17 (Q): H 9.587 9.587 8.946 0.641 RESID 18 (S): N 113.031 113.031 115.153 -2.122 RESID 18 (S): H 9.072 9.072 8.508 0.564 RESID 19 (E): N 124.022 124.022 121.895 2.127 RESID 19 (E): HA 4.217 4.217 4.041 0.176 RESID 19 (E): CA 59.697 59.697 59.292 0.405 RESID 19 (E): H 8.409 8.409 8.218 0.191 RESID 20 (L): N 119.979 119.979 120.037 -0.058 RESID 20 (L): HA 4.116 4.116 3.970 0.146 RESID 20 (L): CA 58.395 58.395 57.697 0.698 RESID 20 (L): H 8.381 8.381 8.403 -0.022 RESID 21 (A): N 119.822 119.822 120.982 -1.160 RESID 21 (A): HA 3.615 3.615 4.027 -0.412 RESID 21 (A): CA 54.743 54.743 54.826 -0.083 RESID 21 (A): CB 17.674 17.674 18.139 -0.465 RESID 21 (A): H 8.670 8.670 8.868 -0.198 RESID 22 (A): N 117.186 117.186 121.150 -3.964 RESID 22 (A): HA 4.306 4.306 3.990 0.316 RESID 22 (A): CA 55.532 55.532 54.736 0.796 RESID 22 (A): CB 18.469 18.469 18.228 0.241 RESID 22 (A): H 7.869 7.869 8.492 -0.623 RESID 23 (L): N 118.476 118.476 117.946 0.530 RESID 23 (L): HA 4.089 4.089 3.880 0.209 RESID 23 (L): CA 58.127 58.127 57.180 0.947 RESID 23 (L): H 7.581 7.581 7.590 -0.009 RESID 24 (L): HA 4.312 4.312 4.223 0.089 RESID 24 (L): CA 55.700 55.700 55.096 0.604 RESID 25 (E): N 114.844 114.844 116.407 -1.563 RESID 25 (E): HA 4.084 4.084 3.968 0.116 RESID 25 (E): CA 58.233 58.233 57.282 0.951 RESID 25 (E): H 8.076 8.076 8.417 -0.341 RESID 26 (V): N 109.651 109.651 111.243 -1.592 RESID 26 (V): HA 4.893 4.893 4.459 0.434 RESID 26 (V): CA 59.120 59.120 59.466 -0.346 RESID 26 (V): H 8.037 8.037 7.183 0.854 RESID 27 (S): N 114.367 114.367 117.377 -3.010 RESID 27 (S): CB 63.110 63.110 62.866 0.244 RESID 27 (S): H 8.694 8.694 8.709 -0.015 RESID 28 (R): N 115.247 115.247 123.056 -7.809 RESID 28 (R): HA 3.779 3.779 3.885 -0.106 RESID 28 (R): CA 60.683 60.683 59.427 1.256 RESID 28 (R): CB 29.889 29.889 29.328 0.561 RESID 28 (R): H 8.301 8.301 8.438 -0.137 RESID 29 (Q): N 117.269 117.269 117.353 -0.084 RESID 29 (Q): HA 4.237 4.237 3.981 0.256 RESID 29 (Q): CA 60.013 60.013 58.989 1.024 RESID 29 (Q): CB 28.398 28.398 28.469 -0.071 RESID 29 (Q): H 8.882 8.882 7.818 1.064 RESID 30 (T): N 119.977 119.977 113.033 6.944 RESID 30 (T): HA 4.601 4.601 4.100 0.501 RESID 30 (T): CA 68.731 68.731 65.388 3.343 RESID 30 (T): CB 67.567 67.567 68.779 -1.212 RESID 30 (T): H 8.203 8.203 8.162 0.041 RESID 31 (I): N 118.714 118.714 118.131 0.583 RESID 31 (I): HA 3.785 3.785 4.000 -0.215 RESID 31 (I): CA 62.155 62.155 63.539 -1.384 RESID 31 (I): CB 35.826 35.826 37.531 -1.705 RESID 31 (I): H 7.197 7.197 7.466 -0.269 RESID 32 (N): N 118.007 118.007 120.405 -2.398 RESID 32 (N): HA 4.346 4.346 4.514 -0.168 RESID 32 (N): CA 58.058 58.058 56.901 1.157 RESID 32 (N): CB 40.054 40.054 38.724 1.330 RESID 32 (N): H 8.730 8.730 8.888 -0.158 RESID 33 (G): N 124.914 124.914 108.550 16.364 RESID 33 (G): H 8.713 8.713 7.628 1.085 RESID 34 (I): N 122.110 122.110 122.850 -0.740 RESID 34 (I): HA 4.351 4.351 3.813 0.538 RESID 34 (I): CA 65.443 65.443 63.100 2.343 RESID 34 (I): CB 39.186 39.186 37.193 1.993 RESID 34 (I): H 8.246 8.246 7.678 0.568 RESID 35 (E): N 120.672 120.672 119.098 1.574 RESID 35 (E): HA 4.327 4.327 4.053 0.274 RESID 35 (E): CA 60.689 60.689 59.643 1.046 RESID 35 (E): H 8.684 8.684 8.256 0.428 RESID 36 (K): N 115.941 115.941 116.273 -0.332 RESID 36 (K): HA 4.612 4.612 4.291 0.321 RESID 36 (K): CA 56.301 56.301 58.492 -2.191 RESID 36 (K): H 8.152 8.152 8.136 0.016 RESID 37 (N): N 114.474 114.474 118.604 -4.130 RESID 37 (N): HA 4.898 4.898 4.497 0.401 RESID 37 (N): CA 56.060 56.060 56.004 0.056 RESID 37 (N): CB 37.776 37.776 38.789 -1.014 RESID 37 (N): H 8.263 8.263 8.927 -0.664 RESID 38 (K): N 115.022 115.022 118.888 -3.866 RESID 38 (K): HA 4.480 4.480 4.166 0.314 RESID 38 (K): CA 56.844 56.844 56.777 0.067 RESID 38 (K): CB 34.031 34.031 33.273 0.758 RESID 38 (K): H 8.789 8.789 7.711 1.078 RESID 39 (Y): N 116.894 116.894 118.938 -2.044 RESID 39 (Y): HA 4.695 4.695 4.623 0.072 RESID 39 (Y): CA 56.323 56.323 57.233 -0.910 RESID 39 (Y): H 7.120 7.120 8.658 -1.538 RESID 40 (N): N 123.571 123.571 117.568 6.003 RESID 40 (N): H 8.925 8.925 8.735 0.190 RESID 41 (P): HA 3.855 3.855 4.430 -0.575 RESID 41 (P): CA 63.572 63.572 63.556 0.016 RESID 41 (P): CB 32.461 32.461 32.273 0.188 RESID 42 (S): N 125.757 125.757 118.594 7.163 RESID 42 (S): HA 4.596 4.596 4.347 0.249 RESID 42 (S): CA 58.235 58.235 59.407 -1.172 RESID 42 (S): H 8.113 8.113 9.197 -1.084 RESID 43 (L): N 120.595 120.595 128.298 -7.703 RESID 43 (L): HA 4.027 4.027 3.981 0.046 RESID 43 (L): CA 59.081 59.081 59.025 0.056 RESID 43 (L): H 9.354 9.354 8.771 0.583 RESID 44 (Q): N 116.009 116.009 119.157 -3.148 RESID 44 (Q): HA 3.757 3.757 4.045 -0.288 RESID 44 (Q): CA 60.740 60.740 59.359 1.381 RESID 44 (Q): H 8.964 8.964 8.466 0.498 RESID 45 (L): N 119.443 119.443 119.421 0.022 RESID 45 (L): HA 3.645 3.645 4.083 -0.438 RESID 45 (L): CA 54.699 54.699 57.508 -2.808 RESID 45 (L): H 8.167 8.167 7.814 0.353 RESID 46 (A): N 120.477 120.477 123.532 -3.055 RESID 46 (A): HA 4.029 4.029 3.999 0.030 RESID 46 (A): CA 56.485 56.485 55.469 1.016 RESID 46 (A): CB 20.653 20.653 18.240 2.413 RESID 46 (A): H 8.559 8.559 8.752 -0.193 RESID 47 (L): N 116.564 116.564 117.698 -1.134 RESID 47 (L): HA 4.182 4.182 3.989 0.193 RESID 47 (L): CA 58.401 58.401 57.971 0.430 RESID 47 (L): H 8.787 8.787 8.898 -0.111 RESID 48 (K): N 121.007 121.007 118.672 2.335 RESID 48 (K): HA 3.720 3.720 4.134 -0.414 RESID 48 (K): CA 60.739 60.739 58.910 1.829 RESID 48 (K): H 8.106 8.106 7.846 0.260 RESID 49 (I): N 120.417 120.417 115.102 5.315 RESID 49 (I): HA 3.674 3.674 4.269 -0.595 RESID 49 (I): CA 67.644 67.644 63.326 4.318 RESID 49 (I): H 8.831 8.831 8.699 0.132 RESID 50 (A): N 120.372 120.372 124.925 -4.553 RESID 50 (A): HA 4.096 4.096 4.119 -0.023 RESID 50 (A): CA 56.212 56.212 55.201 1.011 RESID 50 (A): CB 18.830 18.830 17.786 1.044 RESID 50 (A): H 8.235 8.235 8.752 -0.517 RESID 51 (Y): N 116.980 116.980 117.902 -0.922 RESID 51 (Y): HA 4.355 4.355 4.064 0.291 RESID 51 (Y): CA 62.332 62.332 61.710 0.622 RESID 51 (Y): H 8.209 8.209 8.019 0.190 RESID 52 (Y): N 118.569 118.569 117.048 1.521 RESID 52 (Y): HA 4.323 4.323 4.142 0.181 RESID 52 (Y): CA 63.976 63.976 61.356 2.620 RESID 52 (Y): H 9.129 9.129 7.756 1.373 RESID 53 (L): N 115.377 115.377 119.235 -3.858 RESID 53 (L): HA 4.587 4.587 4.449 0.138 RESID 53 (L): CA 54.973 54.973 53.844 1.129 RESID 53 (L): H 8.475 8.475 9.236 -0.761 RESID 54 (N): N 122.061 122.061 122.537 -0.476 RESID 54 (N): HA 4.522 4.522 4.634 -0.112 RESID 54 (N): CA 54.568 54.568 54.224 0.344 RESID 54 (N): CB 38.485 38.485 37.157 1.328 RESID 54 (N): H 8.121 8.121 7.891 0.230 RESID 55 (T): N 114.942 114.942 120.909 -5.967 RESID 55 (T): HA 5.060 5.060 4.555 0.505 RESID 55 (T): CA 61.017 61.017 59.549 1.468 RESID 55 (T): CB 75.522 75.522 70.717 4.805 RESID 55 (T): H 8.315 8.315 7.694 0.621 RESID 56 (P): HA 4.608 4.608 4.483 0.125 RESID 56 (P): CA 63.358 63.358 62.744 0.614 RESID 57 (L): HA 4.209 4.209 4.095 0.114 RESID 57 (L): CA 60.622 60.622 58.424 2.198 RESID 58 (E): N 123.065 123.065 119.783 3.282 RESID 58 (E): HA 4.912 4.912 4.062 0.850 RESID 58 (E): CA 59.525 59.525 59.247 0.278 RESID 58 (E): H 9.418 9.418 8.630 0.788 RESID 59 (D): N 117.640 117.640 118.233 -0.593 RESID 59 (D): HA 4.578 4.578 4.435 0.143 RESID 59 (D): CA 56.980 56.980 55.948 1.032 RESID 59 (D): H 8.073 8.073 8.091 -0.018 RESID 60 (I): N 119.506 119.506 118.516 0.990 RESID 60 (I): H 8.276 8.276 7.296 0.980 RESID 61 (F): N 115.913 115.913 120.380 -4.467 RESID 61 (F): H 8.567 8.567 8.623 -0.056 RESID 63 (W): N 125.522 125.522 123.230 2.292 RESID 63 (W): H 9.524 9.524 8.420 1.104 RESID 64 (Q): N 127.251 127.251 123.642 3.609 RESID 64 (Q): CB 31.573 31.573 28.223 3.350 RESID 64 (Q): H 8.048 8.048 8.486 -0.438 RESID 65 (P): HA 4.597 4.597 4.454 0.143 RESID 65 (P): CA 62.029 62.029 63.056 -1.027 N HA C CA CB H RESID 3 (I): ----- 0.655 ----- -3.792 2.012 ----- RESID 4 (N): 6.966 ----- ----- ----- ----- 1.148 RESID 6 (L): -4.489 -0.172 ----- 2.429 ----- 0.559 RESID 7 (K): 0.478 0.009 ----- 1.970 0.998 0.788 RESID 8 (L): -4.369 0.095 ----- 1.001 0.978 0.193 RESID 9 (I): -1.151 0.203 ----- 0.076 1.547 -0.344 RESID 10 (R): 0.237 -0.033 ----- 2.148 ----- 1.210 RESID 11 (E): -3.829 0.152 ----- 1.466 ----- 0.302 RESID 12 (K): 3.504 0.117 ----- 2.364 0.475 -0.193 RESID 13 (K): -0.707 0.079 ----- 0.228 -1.164 0.293 RESID 14 (K): -1.065 0.135 ----- 0.325 ----- 0.135 RESID 15 (I): 4.359 0.008 ----- 0.107 ----- 0.134 RESID 16 (S): 4.188 -0.021 ----- -0.031 ----- 0.066 RESID 17 (Q): -2.114 -0.067 ----- 1.649 ----- 0.641 RESID 18 (S): -2.122 ----- ----- ----- ----- 0.564 RESID 19 (E): 2.127 0.176 ----- 0.405 ----- 0.191 RESID 20 (L): -0.058 0.146 ----- 0.698 ----- -0.022 RESID 21 (A): -1.160 -0.412 ----- -0.083 -0.465 -0.198 RESID 22 (A): -3.964 0.316 ----- 0.796 0.241 -0.623 RESID 23 (L): 0.530 0.209 ----- 0.947 ----- -0.009 RESID 24 (L): ----- 0.089 ----- 0.604 ----- ----- RESID 25 (E): -1.563 0.116 ----- 0.951 ----- -0.341 RESID 26 (V): -1.592 0.434 ----- -0.346 ----- 0.854 RESID 27 (S): -3.010 ----- ----- ----- 0.244 -0.015 RESID 28 (R): -7.809 -0.106 ----- 1.256 0.561 -0.137 RESID 29 (Q): -0.084 0.256 ----- 1.024 -0.071 1.064 RESID 30 (T): 6.944 0.501 ----- 3.343 -1.212 0.041 RESID 31 (I): 0.583 -0.215 ----- -1.384 -1.705 -0.269 RESID 32 (N): -2.398 -0.168 ----- 1.157 1.330 -0.158 RESID 33 (G): 16.364 ----- ----- ----- ----- 1.085 RESID 34 (I): -0.740 0.538 ----- 2.343 1.993 0.568 RESID 35 (E): 1.574 0.274 ----- 1.046 ----- 0.428 RESID 36 (K): -0.332 0.321 ----- -2.191 ----- 0.016 RESID 37 (N): -4.130 0.401 ----- 0.056 -1.014 -0.664 RESID 38 (K): -3.866 0.314 ----- 0.067 0.758 1.078 RESID 39 (Y): -2.044 0.072 ----- -0.910 ----- -1.538 RESID 40 (N): 6.003 ----- ----- ----- ----- 0.190 RESID 41 (P): ----- -0.575 ----- 0.016 0.188 ----- RESID 42 (S): 7.163 0.249 ----- -1.172 ----- -1.084 RESID 43 (L): -7.703 0.046 ----- 0.056 ----- 0.583 RESID 44 (Q): -3.148 -0.288 ----- 1.381 ----- 0.498 RESID 45 (L): 0.022 -0.438 ----- -2.808 ----- 0.353 RESID 46 (A): -3.055 0.030 ----- 1.016 2.413 -0.193 RESID 47 (L): -1.134 0.193 ----- 0.430 ----- -0.111 RESID 48 (K): 2.335 -0.414 ----- 1.829 ----- 0.260 RESID 49 (I): 5.315 -0.595 ----- 4.318 ----- 0.132 RESID 50 (A): -4.553 -0.023 ----- 1.011 1.044 -0.517 RESID 51 (Y): -0.922 0.291 ----- 0.622 ----- 0.190 RESID 52 (Y): 1.521 0.181 ----- 2.620 ----- 1.373 RESID 53 (L): -3.858 0.138 ----- 1.129 ----- -0.761 RESID 54 (N): -0.476 -0.112 ----- 0.344 1.328 0.230 RESID 55 (T): -5.967 0.505 ----- 1.468 4.805 0.621 RESID 56 (P): ----- 0.125 ----- 0.614 ----- ----- RESID 57 (L): ----- 0.114 ----- 2.198 ----- ----- RESID 58 (E): 3.282 0.850 ----- 0.278 ----- 0.788 RESID 59 (D): -0.593 0.143 ----- 1.032 ----- -0.018 RESID 60 (I): 0.990 ----- ----- ----- ----- 0.980 RESID 61 (F): -4.467 ----- ----- ----- ----- -0.056 RESID 63 (W): 2.292 ----- ----- ----- ----- 1.104 RESID 64 (Q): 3.609 ----- ----- ----- 3.350 -0.438 RESID 65 (P): ----- 0.143 ----- -1.027 ----- ----- DATA CS_STAT_INFO N RMS: 4.123 ppm Count: 56 Average Difference: 0.107 +/- 4.159 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 52 Average Difference: -0.096 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.562 ppm Count: 52 Average Difference: -0.675 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 1.685 ppm Count: 24 Average Difference: -0.846 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 56 Average Difference: -0.219 +/- 0.607 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 122.234 0.632 RESID 2 (I): CB 39.823 39.823 38.685 1.138 RESID 2 (I): H 9.234 9.234 7.929 1.305 RESID 3 (I): HA 4.480 4.480 4.353 0.127 RESID 3 (I): CA 60.663 60.663 59.654 1.009 RESID 3 (I): CB 39.555 39.555 38.703 0.852 RESID 4 (N): N 124.006 124.006 127.405 -3.399 RESID 4 (N): H 9.158 9.158 8.948 0.210 RESID 6 (L): N 120.561 120.561 121.022 -0.461 RESID 6 (L): HA 3.779 3.779 4.069 -0.290 RESID 6 (L): CA 60.599 60.599 58.009 2.590 RESID 6 (L): H 8.637 8.637 7.784 0.853 RESID 7 (K): N 118.177 118.177 118.278 -0.101 RESID 7 (K): HA 3.971 3.971 4.022 -0.051 RESID 7 (K): CA 61.320 61.320 59.170 2.150 RESID 7 (K): CB 32.434 32.434 31.765 0.669 RESID 7 (K): H 9.010 9.010 7.623 1.387 RESID 8 (L): N 116.280 116.280 120.687 -4.407 RESID 8 (L): HA 4.162 4.162 4.091 0.071 RESID 8 (L): CA 58.290 58.290 57.298 0.992 RESID 8 (L): CB 42.759 42.759 41.881 0.878 RESID 8 (L): H 7.762 7.762 7.288 0.474 RESID 9 (I): N 119.178 119.178 117.377 1.801 RESID 9 (I): HA 3.864 3.864 3.758 0.106 RESID 9 (I): CA 63.901 63.901 63.024 0.877 RESID 9 (I): CB 37.684 37.684 36.246 1.438 RESID 9 (I): H 8.277 8.277 7.895 0.382 RESID 10 (R): N 120.083 120.083 119.090 0.993 RESID 10 (R): HA 3.878 3.878 3.920 -0.042 RESID 10 (R): CA 61.826 61.826 60.152 1.674 RESID 10 (R): H 9.313 9.313 7.601 1.712 RESID 11 (E): N 115.851 115.851 119.200 -3.349 RESID 11 (E): HA 4.239 4.239 4.129 0.110 RESID 11 (E): CA 60.286 60.286 58.843 1.443 RESID 11 (E): H 8.760 8.760 7.836 0.924 RESID 12 (K): N 122.969 122.969 119.573 3.396 RESID 12 (K): HA 4.261 4.261 4.139 0.122 RESID 12 (K): CA 60.217 60.217 58.544 1.673 RESID 12 (K): CB 32.898 32.898 32.775 0.123 RESID 12 (K): H 8.300 8.300 7.792 0.508 RESID 13 (K): N 116.249 116.249 118.257 -2.008 RESID 13 (K): HA 4.313 4.313 4.273 0.040 RESID 13 (K): CA 55.846 55.846 56.609 -0.763 RESID 13 (K): CB 31.753 31.753 33.011 -1.258 RESID 13 (K): H 7.807 7.807 7.978 -0.171 RESID 14 (K): N 115.342 115.342 116.670 -1.328 RESID 14 (K): HA 4.083 4.083 4.001 0.082 RESID 14 (K): CA 58.054 58.054 57.796 0.258 RESID 14 (K): H 8.128 8.128 8.068 0.060 RESID 15 (I): N 118.385 118.385 113.708 4.677 RESID 15 (I): HA 4.606 4.606 4.580 0.026 RESID 15 (I): CA 59.803 59.803 59.507 0.296 RESID 15 (I): H 7.601 7.601 7.672 -0.071 RESID 16 (S): N 125.109 125.109 121.279 3.830 RESID 16 (S): HA 4.582 4.582 4.491 0.091 RESID 16 (S): CA 57.628 57.628 57.400 0.228 RESID 16 (S): H 9.528 9.528 8.884 0.644 RESID 17 (Q): N 120.159 120.159 124.774 -4.615 RESID 17 (Q): HA 3.883 3.883 4.026 -0.143 RESID 17 (Q): CA 62.611 62.611 59.397 3.214 RESID 17 (Q): H 9.587 9.587 9.014 0.573 RESID 18 (S): N 113.031 113.031 115.276 -2.245 RESID 18 (S): H 9.072 9.072 7.905 1.167 RESID 19 (E): N 124.022 124.022 121.987 2.035 RESID 19 (E): HA 4.217 4.217 4.020 0.197 RESID 19 (E): CA 59.697 59.697 58.528 1.169 RESID 19 (E): H 8.409 8.409 7.681 0.728 RESID 20 (L): N 119.979 119.979 120.437 -0.458 RESID 20 (L): HA 4.116 4.116 3.895 0.221 RESID 20 (L): CA 58.395 58.395 57.891 0.504 RESID 20 (L): H 8.381 8.381 7.583 0.798 RESID 21 (A): N 119.822 119.822 121.234 -1.412 RESID 21 (A): HA 3.615 3.615 3.984 -0.369 RESID 21 (A): CA 54.743 54.743 54.918 -0.175 RESID 21 (A): CB 17.674 17.674 18.108 -0.434 RESID 21 (A): H 8.670 8.670 8.400 0.270 RESID 22 (A): N 117.186 117.186 120.042 -2.856 RESID 22 (A): HA 4.306 4.306 3.992 0.314 RESID 22 (A): CA 55.532 55.532 54.465 1.067 RESID 22 (A): CB 18.469 18.469 18.447 0.022 RESID 22 (A): H 7.869 7.869 8.289 -0.420 RESID 23 (L): N 118.476 118.476 117.400 1.076 RESID 23 (L): HA 4.089 4.089 3.952 0.137 RESID 23 (L): CA 58.127 58.127 56.993 1.134 RESID 23 (L): H 7.581 7.581 7.189 0.392 RESID 24 (L): HA 4.312 4.312 4.077 0.235 RESID 24 (L): CA 55.700 55.700 55.751 -0.051 RESID 25 (E): N 114.844 114.844 114.320 0.524 RESID 25 (E): HA 4.084 4.084 3.912 0.172 RESID 25 (E): CA 58.233 58.233 57.621 0.612 RESID 25 (E): H 8.076 8.076 7.790 0.286 RESID 26 (V): N 109.651 109.651 112.692 -3.041 RESID 26 (V): HA 4.893 4.893 4.578 0.315 RESID 26 (V): CA 59.120 59.120 59.400 -0.280 RESID 26 (V): H 8.037 8.037 7.515 0.522 RESID 27 (S): N 114.367 114.367 115.850 -1.483 RESID 27 (S): CB 63.110 63.110 63.034 0.076 RESID 27 (S): H 8.694 8.694 8.658 0.036 RESID 28 (R): N 115.247 115.247 122.929 -7.682 RESID 28 (R): HA 3.779 3.779 3.969 -0.190 RESID 28 (R): CA 60.683 60.683 58.912 1.771 RESID 28 (R): CB 29.889 29.889 28.963 0.926 RESID 28 (R): H 8.301 8.301 8.212 0.089 RESID 29 (Q): N 117.269 117.269 117.767 -0.498 RESID 29 (Q): HA 4.237 4.237 4.109 0.128 RESID 29 (Q): CA 60.013 60.013 59.199 0.814 RESID 29 (Q): CB 28.398 28.398 27.497 0.901 RESID 29 (Q): H 8.882 8.882 7.891 0.991 RESID 30 (T): N 119.977 119.977 113.849 6.128 RESID 30 (T): HA 4.601 4.601 4.135 0.466 RESID 30 (T): CA 68.731 68.731 65.054 3.677 RESID 30 (T): CB 67.567 67.567 68.687 -1.120 RESID 30 (T): H 8.203 8.203 7.348 0.855 RESID 31 (I): N 118.714 118.714 119.707 -0.993 RESID 31 (I): HA 3.785 3.785 3.987 -0.202 RESID 31 (I): CA 62.155 62.155 63.563 -1.408 RESID 31 (I): CB 35.826 35.826 37.337 -1.511 RESID 31 (I): H 7.197 7.197 8.557 -1.360 RESID 32 (N): N 118.007 118.007 120.517 -2.510 RESID 32 (N): HA 4.346 4.346 4.468 -0.122 RESID 32 (N): CA 58.058 58.058 56.594 1.464 RESID 32 (N): CB 40.054 40.054 37.805 2.249 RESID 32 (N): H 8.730 8.730 8.626 0.104 RESID 33 (G): N 124.914 124.914 107.716 17.198 RESID 33 (G): H 8.713 8.713 7.911 0.802 RESID 34 (I): N 122.110 122.110 117.844 4.266 RESID 34 (I): HA 4.351 4.351 4.085 0.266 RESID 34 (I): CA 65.443 65.443 63.974 1.469 RESID 34 (I): CB 39.186 39.186 37.955 1.231 RESID 34 (I): H 8.246 8.246 7.470 0.776 RESID 35 (E): N 120.672 120.672 121.585 -0.913 RESID 35 (E): HA 4.327 4.327 4.145 0.182 RESID 35 (E): CA 60.689 60.689 60.204 0.485 RESID 35 (E): H 8.684 8.684 9.217 -0.533 RESID 36 (K): N 115.941 115.941 118.530 -2.589 RESID 36 (K): HA 4.612 4.612 4.217 0.395 RESID 36 (K): CA 56.301 56.301 59.051 -2.750 RESID 36 (K): H 8.152 8.152 7.875 0.277 RESID 37 (N): N 114.474 114.474 117.234 -2.760 RESID 37 (N): HA 4.898 4.898 4.578 0.320 RESID 37 (N): CA 56.060 56.060 55.430 0.630 RESID 37 (N): CB 37.776 37.776 38.868 -1.092 RESID 37 (N): H 8.263 8.263 7.814 0.449 RESID 38 (K): N 115.022 115.022 117.363 -2.341 RESID 38 (K): HA 4.480 4.480 3.984 0.496 RESID 38 (K): CA 56.844 56.844 57.802 -0.958 RESID 38 (K): CB 34.031 34.031 32.835 1.196 RESID 38 (K): H 8.789 8.789 8.270 0.519 RESID 39 (Y): N 116.894 116.894 117.492 -0.598 RESID 39 (Y): HA 4.695 4.695 4.731 -0.036 RESID 39 (Y): CA 56.323 56.323 56.530 -0.207 RESID 39 (Y): H 7.120 7.120 8.296 -1.176 RESID 40 (N): N 123.571 123.571 118.381 5.190 RESID 40 (N): H 8.925 8.925 8.580 0.345 RESID 41 (P): HA 3.855 3.855 4.421 -0.566 RESID 41 (P): CA 63.572 63.572 63.516 0.056 RESID 41 (P): CB 32.461 32.461 31.963 0.498 RESID 42 (S): N 125.757 125.757 119.756 6.001 RESID 42 (S): HA 4.596 4.596 4.568 0.028 RESID 42 (S): CA 58.235 58.235 58.037 0.198 RESID 42 (S): H 8.113 8.113 8.535 -0.422 RESID 43 (L): N 120.595 120.595 128.398 -7.803 RESID 43 (L): HA 4.027 4.027 4.047 -0.020 RESID 43 (L): CA 59.081 59.081 58.511 0.570 RESID 43 (L): H 9.354 9.354 8.907 0.447 RESID 44 (Q): N 116.009 116.009 117.899 -1.890 RESID 44 (Q): HA 3.757 3.757 4.058 -0.301 RESID 44 (Q): CA 60.740 60.740 58.862 1.878 RESID 44 (Q): H 8.964 8.964 8.442 0.522 RESID 45 (L): N 119.443 119.443 120.224 -0.781 RESID 45 (L): HA 3.645 3.645 4.093 -0.448 RESID 45 (L): CA 54.699 54.699 57.108 -2.409 RESID 45 (L): H 8.167 8.167 7.824 0.343 RESID 46 (A): N 120.477 120.477 122.277 -1.800 RESID 46 (A): HA 4.029 4.029 3.949 0.080 RESID 46 (A): CA 56.485 56.485 55.095 1.390 RESID 46 (A): CB 20.653 20.653 18.060 2.593 RESID 46 (A): H 8.559 8.559 8.644 -0.085 RESID 47 (L): N 116.564 116.564 117.173 -0.609 RESID 47 (L): HA 4.182 4.182 3.861 0.321 RESID 47 (L): CA 58.401 58.401 57.713 0.688 RESID 47 (L): H 8.787 8.787 8.228 0.559 RESID 48 (K): N 121.007 121.007 118.345 2.662 RESID 48 (K): HA 3.720 3.720 4.084 -0.364 RESID 48 (K): CA 60.739 60.739 59.236 1.503 RESID 48 (K): H 8.106 8.106 7.687 0.419 RESID 49 (I): N 120.417 120.417 115.208 5.209 RESID 49 (I): HA 3.674 3.674 4.233 -0.559 RESID 49 (I): CA 67.644 67.644 63.336 4.308 RESID 49 (I): H 8.831 8.831 7.845 0.986 RESID 50 (A): N 120.372 120.372 123.028 -2.656 RESID 50 (A): HA 4.096 4.096 4.010 0.086 RESID 50 (A): CA 56.212 56.212 54.670 1.542 RESID 50 (A): CB 18.830 18.830 17.649 1.181 RESID 50 (A): H 8.235 8.235 8.607 -0.372 RESID 51 (Y): N 116.980 116.980 118.875 -1.895 RESID 51 (Y): HA 4.355 4.355 4.147 0.208 RESID 51 (Y): CA 62.332 62.332 61.576 0.756 RESID 51 (Y): H 8.209 8.209 7.519 0.690 RESID 52 (Y): N 118.569 118.569 116.502 2.067 RESID 52 (Y): HA 4.323 4.323 4.217 0.106 RESID 52 (Y): CA 63.976 63.976 60.803 3.173 RESID 52 (Y): H 9.129 9.129 8.255 0.874 RESID 53 (L): N 115.377 115.377 120.726 -5.349 RESID 53 (L): HA 4.587 4.587 4.221 0.366 RESID 53 (L): CA 54.973 54.973 54.638 0.335 RESID 53 (L): H 8.475 8.475 8.016 0.459 RESID 54 (N): N 122.061 122.061 124.106 -2.045 RESID 54 (N): HA 4.522 4.522 4.575 -0.053 RESID 54 (N): CA 54.568 54.568 53.455 1.113 RESID 54 (N): CB 38.485 38.485 37.748 0.737 RESID 54 (N): H 8.121 8.121 8.759 -0.638 RESID 55 (T): N 114.942 114.942 118.641 -3.699 RESID 55 (T): HA 5.060 5.060 4.591 0.469 RESID 55 (T): CA 61.017 61.017 59.959 1.058 RESID 55 (T): CB 75.522 75.522 70.675 4.847 RESID 55 (T): H 8.315 8.315 8.336 -0.021 RESID 56 (P): HA 4.608 4.608 4.502 0.106 RESID 56 (P): CA 63.358 63.358 62.982 0.376 RESID 57 (L): HA 4.209 4.209 3.995 0.214 RESID 57 (L): CA 60.622 60.622 58.104 2.518 RESID 58 (E): N 123.065 123.065 119.445 3.620 RESID 58 (E): HA 4.912 4.912 4.049 0.863 RESID 58 (E): CA 59.525 59.525 59.597 -0.072 RESID 58 (E): H 9.418 9.418 8.640 0.778 RESID 59 (D): N 117.640 117.640 120.356 -2.716 RESID 59 (D): HA 4.578 4.578 4.457 0.121 RESID 59 (D): CA 56.980 56.980 56.836 0.144 RESID 59 (D): H 8.073 8.073 8.389 -0.316 RESID 60 (I): N 119.506 119.506 113.709 5.797 RESID 60 (I): H 8.276 8.276 7.226 1.050 RESID 61 (F): N 115.913 115.913 121.802 -5.889 RESID 61 (F): H 8.567 8.567 8.001 0.566 RESID 63 (W): N 125.522 125.522 120.900 4.622 RESID 63 (W): H 9.524 9.524 8.389 1.135 RESID 64 (Q): N 127.251 127.251 120.779 6.472 RESID 64 (Q): CB 31.573 31.573 27.635 3.938 RESID 64 (Q): H 8.048 8.048 8.706 -0.658 RESID 65 (P): HA 4.597 4.597 4.469 0.128 RESID 65 (P): CA 62.029 62.029 63.214 -1.185 N HA C CA CB H RESID 3 (I): ----- 0.127 ----- 1.009 0.852 ----- RESID 4 (N): -3.399 ----- ----- ----- ----- 0.210 RESID 6 (L): -0.461 -0.290 ----- 2.590 ----- 0.853 RESID 7 (K): -0.101 -0.051 ----- 2.150 0.669 1.387 RESID 8 (L): -4.407 0.071 ----- 0.992 0.878 0.474 RESID 9 (I): 1.801 0.106 ----- 0.877 1.438 0.382 RESID 10 (R): 0.993 -0.042 ----- 1.674 ----- 1.712 RESID 11 (E): -3.349 0.110 ----- 1.443 ----- 0.924 RESID 12 (K): 3.396 0.122 ----- 1.673 0.123 0.508 RESID 13 (K): -2.008 0.040 ----- -0.763 -1.258 -0.171 RESID 14 (K): -1.328 0.082 ----- 0.258 ----- 0.060 RESID 15 (I): 4.677 0.026 ----- 0.296 ----- -0.071 RESID 16 (S): 3.830 0.091 ----- 0.228 ----- 0.644 RESID 17 (Q): -4.615 -0.143 ----- 3.214 ----- 0.573 RESID 18 (S): -2.245 ----- ----- ----- ----- 1.167 RESID 19 (E): 2.035 0.197 ----- 1.169 ----- 0.728 RESID 20 (L): -0.458 0.221 ----- 0.504 ----- 0.798 RESID 21 (A): -1.412 -0.369 ----- -0.175 -0.434 0.270 RESID 22 (A): -2.856 0.314 ----- 1.067 0.022 -0.420 RESID 23 (L): 1.076 0.137 ----- 1.134 ----- 0.392 RESID 24 (L): ----- 0.235 ----- -0.051 ----- ----- RESID 25 (E): 0.524 0.172 ----- 0.612 ----- 0.286 RESID 26 (V): -3.041 0.315 ----- -0.280 ----- 0.522 RESID 27 (S): -1.483 ----- ----- ----- 0.076 0.036 RESID 28 (R): -7.682 -0.190 ----- 1.771 0.926 0.089 RESID 29 (Q): -0.498 0.128 ----- 0.814 0.901 0.991 RESID 30 (T): 6.128 0.466 ----- 3.677 -1.120 0.855 RESID 31 (I): -0.993 -0.202 ----- -1.408 -1.511 -1.360 RESID 32 (N): -2.510 -0.122 ----- 1.464 2.249 0.104 RESID 33 (G): 17.198 ----- ----- ----- ----- 0.802 RESID 34 (I): 4.266 0.266 ----- 1.469 1.231 0.776 RESID 35 (E): -0.913 0.182 ----- 0.485 ----- -0.533 RESID 36 (K): -2.589 0.395 ----- -2.750 ----- 0.277 RESID 37 (N): -2.760 0.320 ----- 0.630 -1.092 0.449 RESID 38 (K): -2.341 0.496 ----- -0.958 1.196 0.519 RESID 39 (Y): -0.598 -0.036 ----- -0.207 ----- -1.176 RESID 40 (N): 5.190 ----- ----- ----- ----- 0.345 RESID 41 (P): ----- -0.566 ----- 0.056 0.498 ----- RESID 42 (S): 6.001 0.028 ----- 0.198 ----- -0.422 RESID 43 (L): -7.803 -0.020 ----- 0.570 ----- 0.447 RESID 44 (Q): -1.890 -0.301 ----- 1.878 ----- 0.522 RESID 45 (L): -0.781 -0.448 ----- -2.409 ----- 0.343 RESID 46 (A): -1.800 0.080 ----- 1.390 2.593 -0.085 RESID 47 (L): -0.609 0.321 ----- 0.688 ----- 0.559 RESID 48 (K): 2.662 -0.364 ----- 1.503 ----- 0.419 RESID 49 (I): 5.209 -0.559 ----- 4.308 ----- 0.986 RESID 50 (A): -2.656 0.086 ----- 1.542 1.181 -0.372 RESID 51 (Y): -1.895 0.208 ----- 0.756 ----- 0.690 RESID 52 (Y): 2.067 0.106 ----- 3.173 ----- 0.874 RESID 53 (L): -5.349 0.366 ----- 0.335 ----- 0.459 RESID 54 (N): -2.045 -0.053 ----- 1.113 0.737 -0.638 RESID 55 (T): -3.699 0.469 ----- 1.058 4.847 -0.021 RESID 56 (P): ----- 0.106 ----- 0.376 ----- ----- RESID 57 (L): ----- 0.214 ----- 2.518 ----- ----- RESID 58 (E): 3.620 0.863 ----- -0.072 ----- 0.778 RESID 59 (D): -2.716 0.121 ----- 0.144 ----- -0.316 RESID 60 (I): 5.797 ----- ----- ----- ----- 1.050 RESID 61 (F): -5.889 ----- ----- ----- ----- 0.566 RESID 63 (W): 4.622 ----- ----- ----- ----- 1.135 RESID 64 (Q): 6.472 ----- ----- ----- 3.938 -0.658 RESID 65 (P): ----- 0.128 ----- -1.185 ----- ----- DATA CS_STAT_INFO N RMS: 4.168 ppm Count: 56 Average Difference: 0.018 +/- 4.206 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 52 Average Difference: -0.076 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.560 ppm Count: 52 Average Difference: -0.818 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.701 ppm Count: 24 Average Difference: -0.837 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 56 Average Difference: -0.375 +/- 0.606 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 123.281 -0.415 RESID 2 (I): CB 39.823 39.823 38.683 1.140 RESID 2 (I): H 9.234 9.234 8.146 1.088 RESID 3 (I): HA 4.480 4.480 4.119 0.361 RESID 3 (I): CA 60.663 60.663 60.773 -0.110 RESID 3 (I): CB 39.555 39.555 38.584 0.971 RESID 4 (N): N 124.006 124.006 118.272 5.734 RESID 4 (N): H 9.158 9.158 8.813 0.345 RESID 6 (L): N 120.561 120.561 120.984 -0.423 RESID 6 (L): HA 3.779 3.779 4.087 -0.308 RESID 6 (L): CA 60.599 60.599 58.193 2.406 RESID 6 (L): H 8.637 8.637 8.892 -0.255 RESID 7 (K): N 118.177 118.177 119.572 -1.395 RESID 7 (K): HA 3.971 3.971 3.919 0.052 RESID 7 (K): CA 61.320 61.320 59.195 2.125 RESID 7 (K): CB 32.434 32.434 31.664 0.770 RESID 7 (K): H 9.010 9.010 7.452 1.558 RESID 8 (L): N 116.280 116.280 120.455 -4.175 RESID 8 (L): HA 4.162 4.162 4.055 0.107 RESID 8 (L): CA 58.290 58.290 57.571 0.719 RESID 8 (L): CB 42.759 42.759 41.466 1.293 RESID 8 (L): H 7.762 7.762 8.184 -0.422 RESID 9 (I): N 119.178 119.178 119.607 -0.429 RESID 9 (I): HA 3.864 3.864 3.710 0.154 RESID 9 (I): CA 63.901 63.901 63.921 -0.020 RESID 9 (I): CB 37.684 37.684 36.608 1.077 RESID 9 (I): H 8.277 8.277 7.090 1.187 RESID 10 (R): N 120.083 120.083 119.831 0.252 RESID 10 (R): HA 3.878 3.878 3.836 0.042 RESID 10 (R): CA 61.826 61.826 60.558 1.268 RESID 10 (R): H 9.313 9.313 8.608 0.705 RESID 11 (E): N 115.851 115.851 118.433 -2.582 RESID 11 (E): HA 4.239 4.239 4.037 0.202 RESID 11 (E): CA 60.286 60.286 59.070 1.216 RESID 11 (E): H 8.760 8.760 7.835 0.925 RESID 12 (K): N 122.969 122.969 119.800 3.169 RESID 12 (K): HA 4.261 4.261 4.120 0.141 RESID 12 (K): CA 60.217 60.217 58.583 1.634 RESID 12 (K): CB 32.898 32.898 32.532 0.366 RESID 12 (K): H 8.300 8.300 7.341 0.959 RESID 13 (K): N 116.249 116.249 118.349 -2.100 RESID 13 (K): HA 4.313 4.313 4.259 0.054 RESID 13 (K): CA 55.846 55.846 55.908 -0.062 RESID 13 (K): CB 31.753 31.753 32.373 -0.620 RESID 13 (K): H 7.807 7.807 8.294 -0.487 RESID 14 (K): N 115.342 115.342 115.164 0.178 RESID 14 (K): HA 4.083 4.083 4.018 0.065 RESID 14 (K): CA 58.054 58.054 57.764 0.291 RESID 14 (K): H 8.128 8.128 7.863 0.265 RESID 15 (I): N 118.385 118.385 112.919 5.466 RESID 15 (I): HA 4.606 4.606 4.359 0.247 RESID 15 (I): CA 59.803 59.803 59.270 0.533 RESID 15 (I): H 7.601 7.601 8.232 -0.631 RESID 16 (S): N 125.109 125.109 120.338 4.771 RESID 16 (S): HA 4.582 4.582 4.578 0.004 RESID 16 (S): CA 57.628 57.628 56.694 0.934 RESID 16 (S): H 9.528 9.528 7.784 1.744 RESID 17 (Q): N 120.159 120.159 121.844 -1.685 RESID 17 (Q): HA 3.883 3.883 3.987 -0.104 RESID 17 (Q): CA 62.611 62.611 60.156 2.455 RESID 17 (Q): H 9.587 9.587 9.024 0.563 RESID 18 (S): N 113.031 113.031 115.058 -2.027 RESID 18 (S): H 9.072 9.072 8.429 0.643 RESID 19 (E): N 124.022 124.022 122.006 2.016 RESID 19 (E): HA 4.217 4.217 4.056 0.161 RESID 19 (E): CA 59.697 59.697 58.323 1.374 RESID 19 (E): H 8.409 8.409 7.748 0.661 RESID 20 (L): N 119.979 119.979 121.076 -1.097 RESID 20 (L): HA 4.116 4.116 3.931 0.185 RESID 20 (L): CA 58.395 58.395 58.234 0.161 RESID 20 (L): H 8.381 8.381 7.754 0.627 RESID 21 (A): N 119.822 119.822 120.764 -0.942 RESID 21 (A): HA 3.615 3.615 4.021 -0.406 RESID 21 (A): CA 54.743 54.743 54.943 -0.200 RESID 21 (A): CB 17.674 17.674 18.022 -0.348 RESID 21 (A): H 8.670 8.670 8.249 0.421 RESID 22 (A): N 117.186 117.186 121.642 -4.456 RESID 22 (A): HA 4.306 4.306 4.026 0.280 RESID 22 (A): CA 55.532 55.532 54.407 1.125 RESID 22 (A): CB 18.469 18.469 18.477 -0.008 RESID 22 (A): H 7.869 7.869 7.818 0.051 RESID 23 (L): N 118.476 118.476 118.498 -0.022 RESID 23 (L): HA 4.089 4.089 4.014 0.075 RESID 23 (L): CA 58.127 58.127 57.516 0.611 RESID 23 (L): H 7.581 7.581 8.115 -0.534 RESID 24 (L): HA 4.312 4.312 4.178 0.134 RESID 24 (L): CA 55.700 55.700 55.570 0.130 RESID 25 (E): N 114.844 114.844 115.339 -0.495 RESID 25 (E): HA 4.084 4.084 4.031 0.053 RESID 25 (E): CA 58.233 58.233 57.907 0.326 RESID 25 (E): H 8.076 8.076 7.953 0.123 RESID 26 (V): N 109.651 109.651 112.804 -3.153 RESID 26 (V): HA 4.893 4.893 4.489 0.404 RESID 26 (V): CA 59.120 59.120 58.917 0.203 RESID 26 (V): H 8.037 8.037 7.300 0.737 RESID 27 (S): N 114.367 114.367 117.395 -3.028 RESID 27 (S): CB 63.110 63.110 62.954 0.156 RESID 27 (S): H 8.694 8.694 8.780 -0.086 RESID 28 (R): N 115.247 115.247 122.352 -7.105 RESID 28 (R): HA 3.779 3.779 3.987 -0.208 RESID 28 (R): CA 60.683 60.683 58.619 2.064 RESID 28 (R): CB 29.889 29.889 28.854 1.035 RESID 28 (R): H 8.301 8.301 8.456 -0.155 RESID 29 (Q): N 117.269 117.269 118.101 -0.832 RESID 29 (Q): HA 4.237 4.237 4.006 0.231 RESID 29 (Q): CA 60.013 60.013 59.108 0.905 RESID 29 (Q): CB 28.398 28.398 28.054 0.344 RESID 29 (Q): H 8.882 8.882 8.491 0.391 RESID 30 (T): N 119.977 119.977 113.714 6.263 RESID 30 (T): HA 4.601 4.601 4.065 0.536 RESID 30 (T): CA 68.731 68.731 65.612 3.119 RESID 30 (T): CB 67.567 67.567 68.277 -0.710 RESID 30 (T): H 8.203 8.203 8.376 -0.173 RESID 31 (I): N 118.714 118.714 122.345 -3.631 RESID 31 (I): HA 3.785 3.785 3.606 0.179 RESID 31 (I): CA 62.155 62.155 64.913 -2.758 RESID 31 (I): CB 35.826 35.826 37.673 -1.847 RESID 31 (I): H 7.197 7.197 7.310 -0.113 RESID 32 (N): N 118.007 118.007 118.866 -0.859 RESID 32 (N): HA 4.346 4.346 4.621 -0.275 RESID 32 (N): CA 58.058 58.058 56.519 1.539 RESID 32 (N): CB 40.054 40.054 38.069 1.985 RESID 32 (N): H 8.730 8.730 9.073 -0.343 RESID 33 (G): N 124.914 124.914 107.477 17.437 RESID 33 (G): H 8.713 8.713 7.737 0.976 RESID 34 (I): N 122.110 122.110 118.098 4.012 RESID 34 (I): HA 4.351 4.351 3.976 0.375 RESID 34 (I): CA 65.443 65.443 63.474 1.970 RESID 34 (I): CB 39.186 39.186 37.708 1.478 RESID 34 (I): H 8.246 8.246 7.296 0.950 RESID 35 (E): N 120.672 120.672 122.346 -1.674 RESID 35 (E): HA 4.327 4.327 4.067 0.260 RESID 35 (E): CA 60.689 60.689 60.483 0.206 RESID 35 (E): H 8.684 8.684 9.178 -0.494 RESID 36 (K): N 115.941 115.941 116.170 -0.229 RESID 36 (K): HA 4.612 4.612 4.365 0.247 RESID 36 (K): CA 56.301 56.301 57.505 -1.204 RESID 36 (K): H 8.152 8.152 7.552 0.600 RESID 37 (N): N 114.474 114.474 117.073 -2.599 RESID 37 (N): HA 4.898 4.898 4.493 0.405 RESID 37 (N): CA 56.060 56.060 55.422 0.638 RESID 37 (N): CB 37.776 37.776 38.930 -1.154 RESID 37 (N): H 8.263 8.263 7.572 0.691 RESID 38 (K): N 115.022 115.022 117.548 -2.526 RESID 38 (K): HA 4.480 4.480 3.869 0.611 RESID 38 (K): CA 56.844 56.844 58.480 -1.636 RESID 38 (K): CB 34.031 34.031 32.973 1.058 RESID 38 (K): H 8.789 8.789 8.003 0.786 RESID 39 (Y): N 116.894 116.894 114.142 2.752 RESID 39 (Y): HA 4.695 4.695 4.643 0.052 RESID 39 (Y): CA 56.323 56.323 56.166 0.157 RESID 39 (Y): H 7.120 7.120 7.660 -0.540 RESID 40 (N): N 123.571 123.571 118.082 5.489 RESID 40 (N): H 8.925 8.925 8.580 0.345 RESID 41 (P): HA 3.855 3.855 4.499 -0.644 RESID 41 (P): CA 63.572 63.572 63.684 -0.112 RESID 41 (P): CB 32.461 32.461 31.913 0.548 RESID 42 (S): N 125.757 125.757 119.277 6.480 RESID 42 (S): HA 4.596 4.596 4.354 0.242 RESID 42 (S): CA 58.235 58.235 59.047 -0.812 RESID 42 (S): H 8.113 8.113 9.417 -1.304 RESID 43 (L): N 120.595 120.595 127.692 -7.097 RESID 43 (L): HA 4.027 4.027 3.882 0.145 RESID 43 (L): CA 59.081 59.081 59.220 -0.139 RESID 43 (L): H 9.354 9.354 8.813 0.541 RESID 44 (Q): N 116.009 116.009 118.484 -2.475 RESID 44 (Q): HA 3.757 3.757 4.010 -0.253 RESID 44 (Q): CA 60.740 60.740 59.361 1.379 RESID 44 (Q): H 8.964 8.964 8.503 0.461 RESID 45 (L): N 119.443 119.443 119.960 -0.517 RESID 45 (L): HA 3.645 3.645 4.091 -0.446 RESID 45 (L): CA 54.699 54.699 57.678 -2.979 RESID 45 (L): H 8.167 8.167 7.754 0.413 RESID 46 (A): N 120.477 120.477 123.112 -2.635 RESID 46 (A): HA 4.029 4.029 4.010 0.019 RESID 46 (A): CA 56.485 56.485 55.280 1.205 RESID 46 (A): CB 20.653 20.653 18.285 2.368 RESID 46 (A): H 8.559 8.559 8.777 -0.218 RESID 47 (L): N 116.564 116.564 117.771 -1.207 RESID 47 (L): HA 4.182 4.182 4.063 0.119 RESID 47 (L): CA 58.401 58.401 57.943 0.458 RESID 47 (L): H 8.787 8.787 9.037 -0.250 RESID 48 (K): N 121.007 121.007 117.799 3.208 RESID 48 (K): HA 3.720 3.720 4.132 -0.412 RESID 48 (K): CA 60.739 60.739 58.814 1.925 RESID 48 (K): H 8.106 8.106 7.480 0.626 RESID 49 (I): N 120.417 120.417 114.612 5.805 RESID 49 (I): HA 3.674 3.674 4.274 -0.600 RESID 49 (I): CA 67.644 67.644 62.612 5.032 RESID 49 (I): H 8.831 8.831 7.981 0.850 RESID 50 (A): N 120.372 120.372 124.570 -4.198 RESID 50 (A): HA 4.096 4.096 3.949 0.147 RESID 50 (A): CA 56.212 56.212 55.264 0.948 RESID 50 (A): CB 18.830 18.830 17.775 1.055 RESID 50 (A): H 8.235 8.235 8.567 -0.332 RESID 51 (Y): N 116.980 116.980 118.242 -1.262 RESID 51 (Y): HA 4.355 4.355 4.176 0.179 RESID 51 (Y): CA 62.332 62.332 61.243 1.089 RESID 51 (Y): H 8.209 8.209 8.089 0.120 RESID 52 (Y): N 118.569 118.569 117.683 0.886 RESID 52 (Y): HA 4.323 4.323 4.118 0.205 RESID 52 (Y): CA 63.976 63.976 60.557 3.419 RESID 52 (Y): H 9.129 9.129 7.782 1.347 RESID 53 (L): N 115.377 115.377 120.527 -5.150 RESID 53 (L): HA 4.587 4.587 4.275 0.312 RESID 53 (L): CA 54.973 54.973 54.468 0.505 RESID 53 (L): H 8.475 8.475 8.600 -0.125 RESID 54 (N): N 122.061 122.061 123.523 -1.462 RESID 54 (N): HA 4.522 4.522 4.492 0.030 RESID 54 (N): CA 54.568 54.568 53.998 0.570 RESID 54 (N): CB 38.485 38.485 37.805 0.680 RESID 54 (N): H 8.121 8.121 8.770 -0.649 RESID 55 (T): N 114.942 114.942 118.429 -3.487 RESID 55 (T): HA 5.060 5.060 4.715 0.345 RESID 55 (T): CA 61.017 61.017 59.857 1.160 RESID 55 (T): CB 75.522 75.522 69.818 5.704 RESID 55 (T): H 8.315 8.315 8.740 -0.425 RESID 56 (P): HA 4.608 4.608 4.683 -0.075 RESID 56 (P): CA 63.358 63.358 63.243 0.115 RESID 57 (L): HA 4.209 4.209 4.049 0.160 RESID 57 (L): CA 60.622 60.622 59.355 1.266 RESID 58 (E): N 123.065 123.065 118.010 5.055 RESID 58 (E): HA 4.912 4.912 4.089 0.823 RESID 58 (E): CA 59.525 59.525 59.228 0.297 RESID 58 (E): H 9.418 9.418 8.754 0.664 RESID 59 (D): N 117.640 117.640 117.910 -0.270 RESID 59 (D): HA 4.578 4.578 4.544 0.034 RESID 59 (D): CA 56.980 56.980 55.771 1.209 RESID 59 (D): H 8.073 8.073 7.935 0.138 RESID 60 (I): N 119.506 119.506 118.362 1.144 RESID 60 (I): H 8.276 8.276 8.223 0.053 RESID 61 (F): N 115.913 115.913 117.040 -1.127 RESID 61 (F): H 8.567 8.567 8.272 0.295 RESID 63 (W): N 125.522 125.522 121.945 3.577 RESID 63 (W): H 9.524 9.524 8.079 1.445 RESID 64 (Q): N 127.251 127.251 123.056 4.195 RESID 64 (Q): CB 31.573 31.573 29.657 1.916 RESID 64 (Q): H 8.048 8.048 7.055 0.993 RESID 65 (P): HA 4.597 4.597 4.020 0.577 RESID 65 (P): CA 62.029 62.029 63.998 -1.969 N HA C CA CB H RESID 3 (I): ----- 0.361 ----- -0.110 0.971 ----- RESID 4 (N): 5.734 ----- ----- ----- ----- 0.345 RESID 6 (L): -0.423 -0.308 ----- 2.406 ----- -0.255 RESID 7 (K): -1.395 0.052 ----- 2.125 0.770 1.558 RESID 8 (L): -4.175 0.107 ----- 0.719 1.293 -0.422 RESID 9 (I): -0.429 0.154 ----- -0.020 1.077 1.187 RESID 10 (R): 0.252 0.042 ----- 1.268 ----- 0.705 RESID 11 (E): -2.582 0.202 ----- 1.216 ----- 0.925 RESID 12 (K): 3.169 0.141 ----- 1.634 0.366 0.959 RESID 13 (K): -2.100 0.054 ----- -0.062 -0.620 -0.487 RESID 14 (K): 0.178 0.065 ----- 0.291 ----- 0.265 RESID 15 (I): 5.466 0.247 ----- 0.533 ----- -0.631 RESID 16 (S): 4.771 0.004 ----- 0.934 ----- 1.744 RESID 17 (Q): -1.685 -0.104 ----- 2.455 ----- 0.563 RESID 18 (S): -2.027 ----- ----- ----- ----- 0.643 RESID 19 (E): 2.016 0.161 ----- 1.374 ----- 0.661 RESID 20 (L): -1.097 0.185 ----- 0.161 ----- 0.627 RESID 21 (A): -0.942 -0.406 ----- -0.200 -0.348 0.421 RESID 22 (A): -4.456 0.280 ----- 1.125 -0.008 0.051 RESID 23 (L): -0.022 0.075 ----- 0.611 ----- -0.534 RESID 24 (L): ----- 0.134 ----- 0.130 ----- ----- RESID 25 (E): -0.495 0.053 ----- 0.326 ----- 0.123 RESID 26 (V): -3.153 0.404 ----- 0.203 ----- 0.737 RESID 27 (S): -3.028 ----- ----- ----- 0.156 -0.086 RESID 28 (R): -7.105 -0.208 ----- 2.064 1.035 -0.155 RESID 29 (Q): -0.832 0.231 ----- 0.905 0.344 0.391 RESID 30 (T): 6.263 0.536 ----- 3.119 -0.710 -0.173 RESID 31 (I): -3.631 0.179 ----- -2.758 -1.847 -0.113 RESID 32 (N): -0.859 -0.275 ----- 1.539 1.985 -0.343 RESID 33 (G): 17.437 ----- ----- ----- ----- 0.976 RESID 34 (I): 4.012 0.375 ----- 1.970 1.478 0.950 RESID 35 (E): -1.674 0.260 ----- 0.206 ----- -0.494 RESID 36 (K): -0.229 0.247 ----- -1.204 ----- 0.600 RESID 37 (N): -2.599 0.405 ----- 0.638 -1.154 0.691 RESID 38 (K): -2.526 0.611 ----- -1.636 1.058 0.786 RESID 39 (Y): 2.752 0.052 ----- 0.157 ----- -0.540 RESID 40 (N): 5.489 ----- ----- ----- ----- 0.345 RESID 41 (P): ----- -0.644 ----- -0.112 0.548 ----- RESID 42 (S): 6.480 0.242 ----- -0.812 ----- -1.304 RESID 43 (L): -7.097 0.145 ----- -0.139 ----- 0.541 RESID 44 (Q): -2.475 -0.253 ----- 1.379 ----- 0.461 RESID 45 (L): -0.517 -0.446 ----- -2.979 ----- 0.413 RESID 46 (A): -2.635 0.019 ----- 1.205 2.368 -0.218 RESID 47 (L): -1.207 0.119 ----- 0.458 ----- -0.250 RESID 48 (K): 3.208 -0.412 ----- 1.925 ----- 0.626 RESID 49 (I): 5.805 -0.600 ----- 5.032 ----- 0.850 RESID 50 (A): -4.198 0.147 ----- 0.948 1.055 -0.332 RESID 51 (Y): -1.262 0.179 ----- 1.089 ----- 0.120 RESID 52 (Y): 0.886 0.205 ----- 3.419 ----- 1.347 RESID 53 (L): -5.150 0.312 ----- 0.505 ----- -0.125 RESID 54 (N): -1.462 0.030 ----- 0.570 0.680 -0.649 RESID 55 (T): -3.487 0.345 ----- 1.160 5.704 -0.425 RESID 56 (P): ----- -0.075 ----- 0.115 ----- ----- RESID 57 (L): ----- 0.160 ----- 1.266 ----- ----- RESID 58 (E): 5.055 0.823 ----- 0.297 ----- 0.664 RESID 59 (D): -0.270 0.034 ----- 1.209 ----- 0.138 RESID 60 (I): 1.144 ----- ----- ----- ----- 0.053 RESID 61 (F): -1.127 ----- ----- ----- ----- 0.295 RESID 63 (W): 3.577 ----- ----- ----- ----- 1.445 RESID 64 (Q): 4.195 ----- ----- ----- 1.916 0.993 RESID 65 (P): ----- 0.577 ----- -1.969 ----- ----- DATA CS_STAT_INFO N RMS: 4.070 ppm Count: 56 Average Difference: -0.163 +/- 4.104 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 52 Average Difference: -0.100 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.555 ppm Count: 52 Average Difference: -0.705 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 24 Average Difference: -0.802 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 56 Average Difference: -0.317 +/- 0.639 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 121.797 1.069 RESID 2 (I): CB 39.823 39.823 38.395 1.429 RESID 2 (I): H 9.234 9.234 7.578 1.656 RESID 3 (I): HA 4.480 4.480 4.464 0.016 RESID 3 (I): CA 60.663 60.663 60.639 0.023 RESID 3 (I): CB 39.555 39.555 38.292 1.263 RESID 4 (N): N 124.006 124.006 121.553 2.453 RESID 4 (N): H 9.158 9.158 8.521 0.637 RESID 6 (L): N 120.561 120.561 121.296 -0.735 RESID 6 (L): HA 3.779 3.779 3.965 -0.186 RESID 6 (L): CA 60.599 60.599 57.973 2.626 RESID 6 (L): H 8.637 8.637 8.397 0.240 RESID 7 (K): N 118.177 118.177 118.764 -0.587 RESID 7 (K): HA 3.971 3.971 3.993 -0.022 RESID 7 (K): CA 61.320 61.320 59.287 2.033 RESID 7 (K): CB 32.434 32.434 32.023 0.411 RESID 7 (K): H 9.010 9.010 7.942 1.068 RESID 8 (L): N 116.280 116.280 119.614 -3.334 RESID 8 (L): HA 4.162 4.162 4.071 0.091 RESID 8 (L): CA 58.290 58.290 57.411 0.879 RESID 8 (L): CB 42.759 42.759 41.695 1.064 RESID 8 (L): H 7.762 7.762 8.596 -0.834 RESID 9 (I): N 119.178 119.178 118.773 0.405 RESID 9 (I): HA 3.864 3.864 3.712 0.152 RESID 9 (I): CA 63.901 63.901 64.122 -0.221 RESID 9 (I): CB 37.684 37.684 36.474 1.210 RESID 9 (I): H 8.277 8.277 7.504 0.773 RESID 10 (R): N 120.083 120.083 118.767 1.316 RESID 10 (R): HA 3.878 3.878 3.891 -0.013 RESID 10 (R): CA 61.826 61.826 60.743 1.083 RESID 10 (R): H 9.313 9.313 7.645 1.668 RESID 11 (E): N 115.851 115.851 118.553 -2.702 RESID 11 (E): HA 4.239 4.239 4.130 0.109 RESID 11 (E): CA 60.286 60.286 58.773 1.513 RESID 11 (E): H 8.760 8.760 7.760 1.000 RESID 12 (K): N 122.969 122.969 121.710 1.259 RESID 12 (K): HA 4.261 4.261 4.110 0.151 RESID 12 (K): CA 60.217 60.217 58.965 1.252 RESID 12 (K): CB 32.898 32.898 32.500 0.398 RESID 12 (K): H 8.300 8.300 8.197 0.103 RESID 13 (K): N 116.249 116.249 117.445 -1.196 RESID 13 (K): HA 4.313 4.313 4.180 0.133 RESID 13 (K): CA 55.846 55.846 56.345 -0.499 RESID 13 (K): CB 31.753 31.753 32.623 -0.870 RESID 13 (K): H 7.807 7.807 8.403 -0.596 RESID 14 (K): N 115.342 115.342 116.582 -1.240 RESID 14 (K): HA 4.083 4.083 3.994 0.089 RESID 14 (K): CA 58.054 58.054 57.400 0.654 RESID 14 (K): H 8.128 8.128 7.848 0.280 RESID 15 (I): N 118.385 118.385 111.512 6.873 RESID 15 (I): HA 4.606 4.606 4.655 -0.049 RESID 15 (I): CA 59.803 59.803 58.871 0.932 RESID 15 (I): H 7.601 7.601 7.794 -0.193 RESID 16 (S): N 125.109 125.109 117.338 7.771 RESID 16 (S): HA 4.582 4.582 4.533 0.049 RESID 16 (S): CA 57.628 57.628 57.220 0.408 RESID 16 (S): H 9.528 9.528 9.025 0.503 RESID 17 (Q): N 120.159 120.159 125.322 -5.163 RESID 17 (Q): HA 3.883 3.883 4.116 -0.233 RESID 17 (Q): CA 62.611 62.611 58.647 3.964 RESID 17 (Q): H 9.587 9.587 8.986 0.601 RESID 18 (S): N 113.031 113.031 115.812 -2.781 RESID 18 (S): H 9.072 9.072 8.349 0.723 RESID 19 (E): N 124.022 124.022 122.636 1.386 RESID 19 (E): HA 4.217 4.217 3.741 0.476 RESID 19 (E): CA 59.697 59.697 58.783 0.914 RESID 19 (E): H 8.409 8.409 7.326 1.083 RESID 20 (L): N 119.979 119.979 119.668 0.311 RESID 20 (L): HA 4.116 4.116 3.918 0.198 RESID 20 (L): CA 58.395 58.395 58.246 0.149 RESID 20 (L): H 8.381 8.381 7.389 0.992 RESID 21 (A): N 119.822 119.822 121.742 -1.920 RESID 21 (A): HA 3.615 3.615 3.993 -0.378 RESID 21 (A): CA 54.743 54.743 54.900 -0.157 RESID 21 (A): CB 17.674 17.674 17.947 -0.273 RESID 21 (A): H 8.670 8.670 8.202 0.468 RESID 22 (A): N 117.186 117.186 121.576 -4.390 RESID 22 (A): HA 4.306 4.306 4.338 -0.032 RESID 22 (A): CA 55.532 55.532 54.344 1.188 RESID 22 (A): CB 18.469 18.469 18.255 0.214 RESID 22 (A): H 7.869 7.869 8.406 -0.537 RESID 23 (L): N 118.476 118.476 117.886 0.590 RESID 23 (L): HA 4.089 4.089 4.069 0.020 RESID 23 (L): CA 58.127 58.127 57.294 0.833 RESID 23 (L): H 7.581 7.581 7.519 0.062 RESID 24 (L): HA 4.312 4.312 4.343 -0.031 RESID 24 (L): CA 55.700 55.700 54.801 0.899 RESID 25 (E): N 114.844 114.844 116.941 -2.097 RESID 25 (E): HA 4.084 4.084 3.974 0.110 RESID 25 (E): CA 58.233 58.233 57.784 0.449 RESID 25 (E): H 8.076 8.076 8.404 -0.328 RESID 26 (V): N 109.651 109.651 112.778 -3.127 RESID 26 (V): HA 4.893 4.893 4.531 0.362 RESID 26 (V): CA 59.120 59.120 59.756 -0.636 RESID 26 (V): H 8.037 8.037 7.170 0.867 RESID 27 (S): N 114.367 114.367 116.883 -2.516 RESID 27 (S): CB 63.110 63.110 62.733 0.376 RESID 27 (S): H 8.694 8.694 8.735 -0.041 RESID 28 (R): N 115.247 115.247 123.350 -8.103 RESID 28 (R): HA 3.779 3.779 3.927 -0.148 RESID 28 (R): CA 60.683 60.683 59.332 1.351 RESID 28 (R): CB 29.889 29.889 29.338 0.551 RESID 28 (R): H 8.301 8.301 8.261 0.040 RESID 29 (Q): N 117.269 117.269 116.442 0.827 RESID 29 (Q): HA 4.237 4.237 3.988 0.249 RESID 29 (Q): CA 60.013 60.013 59.042 0.971 RESID 29 (Q): CB 28.398 28.398 28.294 0.104 RESID 29 (Q): H 8.882 8.882 7.849 1.033 RESID 30 (T): N 119.977 119.977 115.304 4.673 RESID 30 (T): HA 4.601 4.601 4.118 0.483 RESID 30 (T): CA 68.731 68.731 65.647 3.084 RESID 30 (T): CB 67.567 67.567 68.696 -1.129 RESID 30 (T): H 8.203 8.203 7.797 0.406 RESID 31 (I): N 118.714 118.714 117.307 1.407 RESID 31 (I): HA 3.785 3.785 4.111 -0.326 RESID 31 (I): CA 62.155 62.155 63.152 -0.997 RESID 31 (I): CB 35.826 35.826 37.747 -1.921 RESID 31 (I): H 7.197 7.197 8.223 -1.026 RESID 32 (N): N 118.007 118.007 120.953 -2.946 RESID 32 (N): HA 4.346 4.346 4.568 -0.222 RESID 32 (N): CA 58.058 58.058 57.244 0.814 RESID 32 (N): CB 40.054 40.054 38.606 1.448 RESID 32 (N): H 8.730 8.730 9.065 -0.335 RESID 33 (G): N 124.914 124.914 108.696 16.218 RESID 33 (G): H 8.713 8.713 8.418 0.295 RESID 34 (I): N 122.110 122.110 123.062 -0.952 RESID 34 (I): HA 4.351 4.351 3.814 0.537 RESID 34 (I): CA 65.443 65.443 63.297 2.146 RESID 34 (I): CB 39.186 39.186 37.208 1.978 RESID 34 (I): H 8.246 8.246 7.330 0.916 RESID 35 (E): N 120.672 120.672 120.065 0.607 RESID 35 (E): HA 4.327 4.327 4.180 0.147 RESID 35 (E): CA 60.689 60.689 59.471 1.218 RESID 35 (E): H 8.684 8.684 8.609 0.075 RESID 36 (K): N 115.941 115.941 115.870 0.071 RESID 36 (K): HA 4.612 4.612 4.146 0.466 RESID 36 (K): CA 56.301 56.301 58.931 -2.630 RESID 36 (K): H 8.152 8.152 8.340 -0.188 RESID 37 (N): N 114.474 114.474 116.081 -1.607 RESID 37 (N): HA 4.898 4.898 4.658 0.240 RESID 37 (N): CA 56.060 56.060 55.478 0.582 RESID 37 (N): CB 37.776 37.776 39.066 -1.290 RESID 37 (N): H 8.263 8.263 8.485 -0.222 RESID 38 (K): N 115.022 115.022 117.691 -2.669 RESID 38 (K): HA 4.480 4.480 4.073 0.407 RESID 38 (K): CA 56.844 56.844 57.818 -0.974 RESID 38 (K): CB 34.031 34.031 32.920 1.111 RESID 38 (K): H 8.789 8.789 8.212 0.577 RESID 39 (Y): N 116.894 116.894 117.371 -0.477 RESID 39 (Y): HA 4.695 4.695 4.615 0.080 RESID 39 (Y): CA 56.323 56.323 56.331 -0.008 RESID 39 (Y): H 7.120 7.120 7.716 -0.596 RESID 40 (N): N 123.571 123.571 117.588 5.983 RESID 40 (N): H 8.925 8.925 8.584 0.341 RESID 41 (P): HA 3.855 3.855 4.461 -0.606 RESID 41 (P): CA 63.572 63.572 63.527 0.045 RESID 41 (P): CB 32.461 32.461 31.937 0.524 RESID 42 (S): N 125.757 125.757 119.127 6.630 RESID 42 (S): HA 4.596 4.596 4.639 -0.043 RESID 42 (S): CA 58.235 58.235 57.425 0.810 RESID 42 (S): H 8.113 8.113 8.543 -0.430 RESID 43 (L): N 120.595 120.595 126.966 -6.371 RESID 43 (L): HA 4.027 4.027 3.869 0.158 RESID 43 (L): CA 59.081 59.081 58.803 0.278 RESID 43 (L): H 9.354 9.354 8.956 0.398 RESID 44 (Q): N 116.009 116.009 118.940 -2.931 RESID 44 (Q): HA 3.757 3.757 4.001 -0.244 RESID 44 (Q): CA 60.740 60.740 58.935 1.805 RESID 44 (Q): H 8.964 8.964 8.443 0.521 RESID 45 (L): N 119.443 119.443 119.482 -0.039 RESID 45 (L): HA 3.645 3.645 4.092 -0.447 RESID 45 (L): CA 54.699 54.699 57.216 -2.517 RESID 45 (L): H 8.167 8.167 7.836 0.331 RESID 46 (A): N 120.477 120.477 123.010 -2.533 RESID 46 (A): HA 4.029 4.029 4.002 0.027 RESID 46 (A): CA 56.485 56.485 55.349 1.136 RESID 46 (A): CB 20.653 20.653 18.177 2.476 RESID 46 (A): H 8.559 8.559 8.654 -0.095 RESID 47 (L): N 116.564 116.564 118.003 -1.439 RESID 47 (L): HA 4.182 4.182 3.967 0.215 RESID 47 (L): CA 58.401 58.401 58.382 0.019 RESID 47 (L): H 8.787 8.787 8.954 -0.167 RESID 48 (K): N 121.007 121.007 119.025 1.982 RESID 48 (K): HA 3.720 3.720 4.080 -0.360 RESID 48 (K): CA 60.739 60.739 59.411 1.328 RESID 48 (K): H 8.106 8.106 7.268 0.838 RESID 49 (I): N 120.417 120.417 121.258 -0.841 RESID 49 (I): HA 3.674 3.674 3.931 -0.257 RESID 49 (I): CA 67.644 67.644 62.867 4.777 RESID 49 (I): H 8.831 8.831 8.655 0.176 RESID 50 (A): N 120.372 120.372 122.649 -2.277 RESID 50 (A): HA 4.096 4.096 4.163 -0.067 RESID 50 (A): CA 56.212 56.212 54.787 1.425 RESID 50 (A): CB 18.830 18.830 17.877 0.953 RESID 50 (A): H 8.235 8.235 8.908 -0.673 RESID 51 (Y): N 116.980 116.980 119.541 -2.561 RESID 51 (Y): HA 4.355 4.355 4.135 0.220 RESID 51 (Y): CA 62.332 62.332 61.333 0.999 RESID 51 (Y): H 8.209 8.209 7.626 0.583 RESID 52 (Y): N 118.569 118.569 118.903 -0.334 RESID 52 (Y): HA 4.323 4.323 3.948 0.375 RESID 52 (Y): CA 63.976 63.976 60.425 3.551 RESID 52 (Y): H 9.129 9.129 8.151 0.978 RESID 53 (L): N 115.377 115.377 120.827 -5.450 RESID 53 (L): HA 4.587 4.587 4.160 0.426 RESID 53 (L): CA 54.973 54.973 54.160 0.813 RESID 53 (L): H 8.475 8.475 8.782 -0.307 RESID 54 (N): N 122.061 122.061 124.437 -2.376 RESID 54 (N): HA 4.522 4.522 4.440 0.082 RESID 54 (N): CA 54.568 54.568 54.825 -0.257 RESID 54 (N): CB 38.485 38.485 37.993 0.492 RESID 54 (N): H 8.121 8.121 8.669 -0.548 RESID 55 (T): N 114.942 114.942 117.702 -2.760 RESID 55 (T): HA 5.060 5.060 4.636 0.424 RESID 55 (T): CA 61.017 61.017 59.333 1.684 RESID 55 (T): CB 75.522 75.522 70.864 4.658 RESID 55 (T): H 8.315 8.315 8.282 0.033 RESID 56 (P): HA 4.608 4.608 4.506 0.102 RESID 56 (P): CA 63.358 63.358 63.452 -0.094 RESID 57 (L): HA 4.209 4.209 3.969 0.240 RESID 57 (L): CA 60.622 60.622 55.260 5.362 RESID 58 (E): N 123.065 123.065 120.433 2.632 RESID 58 (E): HA 4.912 4.912 4.193 0.719 RESID 58 (E): CA 59.525 59.525 58.682 0.843 RESID 58 (E): H 9.418 9.418 8.635 0.783 RESID 59 (D): N 117.640 117.640 120.140 -2.500 RESID 59 (D): HA 4.578 4.578 4.471 0.107 RESID 59 (D): CA 56.980 56.980 56.319 0.661 RESID 59 (D): H 8.073 8.073 8.142 -0.069 RESID 60 (I): N 119.506 119.506 117.286 2.220 RESID 60 (I): H 8.276 8.276 7.639 0.637 RESID 61 (F): N 115.913 115.913 118.054 -2.141 RESID 61 (F): H 8.567 8.567 8.378 0.189 RESID 63 (W): N 125.522 125.522 122.426 3.096 RESID 63 (W): H 9.524 9.524 6.695 2.829 RESID 64 (Q): N 127.251 127.251 127.885 -0.634 RESID 64 (Q): CB 31.573 31.573 28.545 3.028 RESID 64 (Q): H 8.048 8.048 7.944 0.104 RESID 65 (P): HA 4.597 4.597 3.967 0.630 RESID 65 (P): CA 62.029 62.029 62.736 -0.707 N HA C CA CB H RESID 3 (I): ----- 0.016 ----- 0.023 1.263 ----- RESID 4 (N): 2.453 ----- ----- ----- ----- 0.637 RESID 6 (L): -0.735 -0.186 ----- 2.626 ----- 0.240 RESID 7 (K): -0.587 -0.022 ----- 2.033 0.411 1.068 RESID 8 (L): -3.334 0.091 ----- 0.879 1.064 -0.834 RESID 9 (I): 0.405 0.152 ----- -0.221 1.210 0.773 RESID 10 (R): 1.316 -0.013 ----- 1.083 ----- 1.668 RESID 11 (E): -2.702 0.109 ----- 1.513 ----- 1.000 RESID 12 (K): 1.259 0.151 ----- 1.252 0.398 0.103 RESID 13 (K): -1.196 0.133 ----- -0.499 -0.870 -0.596 RESID 14 (K): -1.240 0.089 ----- 0.654 ----- 0.280 RESID 15 (I): 6.873 -0.049 ----- 0.932 ----- -0.193 RESID 16 (S): 7.771 0.049 ----- 0.408 ----- 0.503 RESID 17 (Q): -5.163 -0.233 ----- 3.964 ----- 0.601 RESID 18 (S): -2.781 ----- ----- ----- ----- 0.723 RESID 19 (E): 1.386 0.476 ----- 0.914 ----- 1.083 RESID 20 (L): 0.311 0.198 ----- 0.149 ----- 0.992 RESID 21 (A): -1.920 -0.378 ----- -0.157 -0.273 0.468 RESID 22 (A): -4.390 -0.032 ----- 1.188 0.214 -0.537 RESID 23 (L): 0.590 0.020 ----- 0.833 ----- 0.062 RESID 24 (L): ----- -0.031 ----- 0.899 ----- ----- RESID 25 (E): -2.097 0.110 ----- 0.449 ----- -0.328 RESID 26 (V): -3.127 0.362 ----- -0.636 ----- 0.867 RESID 27 (S): -2.516 ----- ----- ----- 0.376 -0.041 RESID 28 (R): -8.103 -0.148 ----- 1.351 0.551 0.040 RESID 29 (Q): 0.827 0.249 ----- 0.971 0.104 1.033 RESID 30 (T): 4.673 0.483 ----- 3.084 -1.129 0.406 RESID 31 (I): 1.407 -0.326 ----- -0.997 -1.921 -1.026 RESID 32 (N): -2.946 -0.222 ----- 0.814 1.448 -0.335 RESID 33 (G): 16.218 ----- ----- ----- ----- 0.295 RESID 34 (I): -0.952 0.537 ----- 2.146 1.978 0.916 RESID 35 (E): 0.607 0.147 ----- 1.218 ----- 0.075 RESID 36 (K): 0.071 0.466 ----- -2.630 ----- -0.188 RESID 37 (N): -1.607 0.240 ----- 0.582 -1.290 -0.222 RESID 38 (K): -2.669 0.407 ----- -0.974 1.111 0.577 RESID 39 (Y): -0.477 0.080 ----- -0.008 ----- -0.596 RESID 40 (N): 5.983 ----- ----- ----- ----- 0.341 RESID 41 (P): ----- -0.606 ----- 0.045 0.524 ----- RESID 42 (S): 6.630 -0.043 ----- 0.810 ----- -0.430 RESID 43 (L): -6.371 0.158 ----- 0.278 ----- 0.398 RESID 44 (Q): -2.931 -0.244 ----- 1.805 ----- 0.521 RESID 45 (L): -0.039 -0.447 ----- -2.517 ----- 0.331 RESID 46 (A): -2.533 0.027 ----- 1.136 2.476 -0.095 RESID 47 (L): -1.439 0.215 ----- 0.019 ----- -0.167 RESID 48 (K): 1.982 -0.360 ----- 1.328 ----- 0.838 RESID 49 (I): -0.841 -0.257 ----- 4.777 ----- 0.176 RESID 50 (A): -2.277 -0.067 ----- 1.425 0.953 -0.673 RESID 51 (Y): -2.561 0.220 ----- 0.999 ----- 0.583 RESID 52 (Y): -0.334 0.375 ----- 3.551 ----- 0.978 RESID 53 (L): -5.450 0.426 ----- 0.813 ----- -0.307 RESID 54 (N): -2.376 0.082 ----- -0.257 0.492 -0.548 RESID 55 (T): -2.760 0.424 ----- 1.684 4.658 0.033 RESID 56 (P): ----- 0.102 ----- -0.094 ----- ----- RESID 57 (L): ----- 0.240 ----- 5.362 ----- ----- RESID 58 (E): 2.632 0.719 ----- 0.843 ----- 0.783 RESID 59 (D): -2.500 0.107 ----- 0.661 ----- -0.069 RESID 60 (I): 2.220 ----- ----- ----- ----- 0.637 RESID 61 (F): -2.141 ----- ----- ----- ----- 0.189 RESID 63 (W): 3.096 ----- ----- ----- ----- 2.829 RESID 64 (Q): -0.634 ----- ----- ----- 3.028 0.104 RESID 65 (P): ----- 0.630 ----- -0.707 ----- ----- DATA CS_STAT_INFO N RMS: 3.834 ppm Count: 56 Average Difference: 0.249 +/- 3.861 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 52 Average Difference: -0.089 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.714 ppm Count: 52 Average Difference: -0.881 +/- 1.484 ppm DATA CS_STAT_INFO CB RMS: 1.584 ppm Count: 24 Average Difference: -0.758 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 56 Average Difference: -0.315 +/- 0.687 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 119.738 3.128 RESID 2 (I): CB 39.823 39.823 38.196 1.627 RESID 2 (I): H 9.234 9.234 8.286 0.948 RESID 3 (I): HA 4.480 4.480 4.116 0.364 RESID 3 (I): CA 60.663 60.663 60.411 0.251 RESID 3 (I): CB 39.555 39.555 39.868 -0.313 RESID 4 (N): N 124.006 124.006 125.187 -1.181 RESID 4 (N): H 9.158 9.158 8.382 0.776 RESID 6 (L): N 120.561 120.561 128.104 -7.543 RESID 6 (L): HA 3.779 3.779 4.063 -0.284 RESID 6 (L): CA 60.599 60.599 58.233 2.366 RESID 6 (L): H 8.637 8.637 8.956 -0.319 RESID 7 (K): N 118.177 118.177 120.161 -1.984 RESID 7 (K): HA 3.971 3.971 4.012 -0.041 RESID 7 (K): CA 61.320 61.320 59.791 1.529 RESID 7 (K): CB 32.434 32.434 32.094 0.340 RESID 7 (K): H 9.010 9.010 8.995 0.015 RESID 8 (L): N 116.280 116.280 119.147 -2.867 RESID 8 (L): HA 4.162 4.162 4.124 0.038 RESID 8 (L): CA 58.290 58.290 57.345 0.945 RESID 8 (L): CB 42.759 42.759 41.720 1.039 RESID 8 (L): H 7.762 7.762 8.002 -0.240 RESID 9 (I): N 119.178 119.178 120.374 -1.196 RESID 9 (I): HA 3.864 3.864 3.721 0.143 RESID 9 (I): CA 63.901 63.901 63.437 0.464 RESID 9 (I): CB 37.684 37.684 36.639 1.045 RESID 9 (I): H 8.277 8.277 8.868 -0.591 RESID 10 (R): N 120.083 120.083 118.987 1.096 RESID 10 (R): HA 3.878 3.878 3.854 0.024 RESID 10 (R): CA 61.826 61.826 59.891 1.935 RESID 10 (R): H 9.313 9.313 7.897 1.416 RESID 11 (E): N 115.851 115.851 118.907 -3.056 RESID 11 (E): HA 4.239 4.239 4.121 0.118 RESID 11 (E): CA 60.286 60.286 58.633 1.653 RESID 11 (E): H 8.760 8.760 7.931 0.829 RESID 12 (K): N 122.969 122.969 119.435 3.534 RESID 12 (K): HA 4.261 4.261 4.145 0.116 RESID 12 (K): CA 60.217 60.217 58.523 1.694 RESID 12 (K): CB 32.898 32.898 32.779 0.119 RESID 12 (K): H 8.300 8.300 8.428 -0.128 RESID 13 (K): N 116.249 116.249 117.238 -0.989 RESID 13 (K): HA 4.313 4.313 4.333 -0.020 RESID 13 (K): CA 55.846 55.846 55.526 0.320 RESID 13 (K): CB 31.753 31.753 33.219 -1.466 RESID 13 (K): H 7.807 7.807 7.954 -0.147 RESID 14 (K): N 115.342 115.342 117.179 -1.837 RESID 14 (K): HA 4.083 4.083 3.991 0.092 RESID 14 (K): CA 58.054 58.054 57.549 0.505 RESID 14 (K): H 8.128 8.128 8.071 0.057 RESID 15 (I): N 118.385 118.385 112.906 5.479 RESID 15 (I): HA 4.606 4.606 4.953 -0.347 RESID 15 (I): CA 59.803 59.803 58.776 1.027 RESID 15 (I): H 7.601 7.601 7.546 0.055 RESID 16 (S): N 125.109 125.109 122.500 2.609 RESID 16 (S): HA 4.582 4.582 4.549 0.033 RESID 16 (S): CA 57.628 57.628 57.597 0.031 RESID 16 (S): H 9.528 9.528 9.911 -0.383 RESID 17 (Q): N 120.159 120.159 121.291 -1.132 RESID 17 (Q): HA 3.883 3.883 4.031 -0.148 RESID 17 (Q): CA 62.611 62.611 59.573 3.038 RESID 17 (Q): H 9.587 9.587 9.022 0.565 RESID 18 (S): N 113.031 113.031 114.893 -1.862 RESID 18 (S): H 9.072 9.072 8.516 0.556 RESID 19 (E): N 124.022 124.022 122.826 1.196 RESID 19 (E): HA 4.217 4.217 4.028 0.189 RESID 19 (E): CA 59.697 59.697 59.080 0.617 RESID 19 (E): H 8.409 8.409 7.502 0.907 RESID 20 (L): N 119.979 119.979 119.692 0.287 RESID 20 (L): HA 4.116 4.116 4.022 0.094 RESID 20 (L): CA 58.395 58.395 57.808 0.587 RESID 20 (L): H 8.381 8.381 7.647 0.734 RESID 21 (A): N 119.822 119.822 121.024 -1.202 RESID 21 (A): HA 3.615 3.615 4.029 -0.414 RESID 21 (A): CA 54.743 54.743 54.877 -0.134 RESID 21 (A): CB 17.674 17.674 18.081 -0.407 RESID 21 (A): H 8.670 8.670 7.879 0.791 RESID 22 (A): N 117.186 117.186 121.766 -4.580 RESID 22 (A): HA 4.306 4.306 4.022 0.284 RESID 22 (A): CA 55.532 55.532 54.598 0.934 RESID 22 (A): CB 18.469 18.469 18.241 0.228 RESID 22 (A): H 7.869 7.869 8.411 -0.542 RESID 23 (L): N 118.476 118.476 118.028 0.448 RESID 23 (L): HA 4.089 4.089 3.799 0.290 RESID 23 (L): CA 58.127 58.127 57.278 0.849 RESID 23 (L): H 7.581 7.581 7.762 -0.181 RESID 24 (L): HA 4.312 4.312 4.241 0.071 RESID 24 (L): CA 55.700 55.700 55.304 0.396 RESID 25 (E): N 114.844 114.844 115.599 -0.755 RESID 25 (E): HA 4.084 4.084 3.986 0.098 RESID 25 (E): CA 58.233 58.233 57.640 0.593 RESID 25 (E): H 8.076 8.076 7.978 0.098 RESID 26 (V): N 109.651 109.651 112.057 -2.406 RESID 26 (V): HA 4.893 4.893 4.474 0.419 RESID 26 (V): CA 59.120 59.120 59.140 -0.020 RESID 26 (V): H 8.037 8.037 7.263 0.774 RESID 27 (S): N 114.367 114.367 117.843 -3.476 RESID 27 (S): CB 63.110 63.110 62.855 0.255 RESID 27 (S): H 8.694 8.694 8.769 -0.075 RESID 28 (R): N 115.247 115.247 122.327 -7.080 RESID 28 (R): HA 3.779 3.779 4.045 -0.266 RESID 28 (R): CA 60.683 60.683 58.468 2.215 RESID 28 (R): CB 29.889 29.889 28.979 0.910 RESID 28 (R): H 8.301 8.301 8.197 0.104 RESID 29 (Q): N 117.269 117.269 117.205 0.064 RESID 29 (Q): HA 4.237 4.237 4.094 0.143 RESID 29 (Q): CA 60.013 60.013 58.891 1.122 RESID 29 (Q): CB 28.398 28.398 27.654 0.744 RESID 29 (Q): H 8.882 8.882 8.321 0.561 RESID 30 (T): N 119.977 119.977 116.639 3.338 RESID 30 (T): HA 4.601 4.601 4.061 0.540 RESID 30 (T): CA 68.731 68.731 66.046 2.685 RESID 30 (T): CB 67.567 67.567 68.803 -1.236 RESID 30 (T): H 8.203 8.203 7.816 0.387 RESID 31 (I): N 118.714 118.714 117.716 0.998 RESID 31 (I): HA 3.785 3.785 4.067 -0.282 RESID 31 (I): CA 62.155 62.155 63.147 -0.992 RESID 31 (I): CB 35.826 35.826 37.962 -2.136 RESID 31 (I): H 7.197 7.197 8.443 -1.246 RESID 32 (N): N 118.007 118.007 120.767 -2.760 RESID 32 (N): HA 4.346 4.346 4.399 -0.053 RESID 32 (N): CA 58.058 58.058 56.890 1.168 RESID 32 (N): CB 40.054 40.054 37.333 2.721 RESID 32 (N): H 8.730 8.730 8.594 0.136 RESID 33 (G): N 124.914 124.914 108.827 16.087 RESID 33 (G): H 8.713 8.713 7.922 0.791 RESID 34 (I): N 122.110 122.110 122.715 -0.605 RESID 34 (I): HA 4.351 4.351 3.962 0.389 RESID 34 (I): CA 65.443 65.443 63.838 1.605 RESID 34 (I): CB 39.186 39.186 37.676 1.510 RESID 34 (I): H 8.246 8.246 7.409 0.837 RESID 35 (E): N 120.672 120.672 120.700 -0.028 RESID 35 (E): HA 4.327 4.327 4.194 0.133 RESID 35 (E): CA 60.689 60.689 59.881 0.808 RESID 35 (E): H 8.684 8.684 8.866 -0.182 RESID 36 (K): N 115.941 115.941 119.924 -3.983 RESID 36 (K): HA 4.612 4.612 4.433 0.179 RESID 36 (K): CA 56.301 56.301 59.069 -2.768 RESID 36 (K): H 8.152 8.152 8.953 -0.801 RESID 37 (N): N 114.474 114.474 118.739 -4.265 RESID 37 (N): HA 4.898 4.898 4.484 0.414 RESID 37 (N): CA 56.060 56.060 55.559 0.501 RESID 37 (N): CB 37.776 37.776 38.462 -0.686 RESID 37 (N): H 8.263 8.263 8.054 0.209 RESID 38 (K): N 115.022 115.022 118.175 -3.153 RESID 38 (K): HA 4.480 4.480 4.020 0.460 RESID 38 (K): CA 56.844 56.844 58.492 -1.647 RESID 38 (K): CB 34.031 34.031 33.156 0.875 RESID 38 (K): H 8.789 8.789 8.264 0.525 RESID 39 (Y): N 116.894 116.894 116.722 0.172 RESID 39 (Y): HA 4.695 4.695 4.572 0.123 RESID 39 (Y): CA 56.323 56.323 56.996 -0.673 RESID 39 (Y): H 7.120 7.120 8.453 -1.333 RESID 40 (N): N 123.571 123.571 121.248 2.323 RESID 40 (N): H 8.925 8.925 8.695 0.230 RESID 41 (P): HA 3.855 3.855 4.404 -0.549 RESID 41 (P): CA 63.572 63.572 63.640 -0.068 RESID 41 (P): CB 32.461 32.461 32.004 0.457 RESID 42 (S): N 125.757 125.757 117.902 7.855 RESID 42 (S): HA 4.596 4.596 4.494 0.102 RESID 42 (S): CA 58.235 58.235 58.331 -0.096 RESID 42 (S): H 8.113 8.113 8.384 -0.271 RESID 43 (L): N 120.595 120.595 126.503 -5.908 RESID 43 (L): HA 4.027 4.027 3.896 0.131 RESID 43 (L): CA 59.081 59.081 58.434 0.647 RESID 43 (L): H 9.354 9.354 8.834 0.520 RESID 44 (Q): N 116.009 116.009 118.425 -2.416 RESID 44 (Q): HA 3.757 3.757 4.101 -0.344 RESID 44 (Q): CA 60.740 60.740 58.852 1.888 RESID 44 (Q): H 8.964 8.964 8.448 0.516 RESID 45 (L): N 119.443 119.443 120.275 -0.832 RESID 45 (L): HA 3.645 3.645 4.037 -0.392 RESID 45 (L): CA 54.699 54.699 57.159 -2.460 RESID 45 (L): H 8.167 8.167 7.907 0.260 RESID 46 (A): N 120.477 120.477 121.528 -1.051 RESID 46 (A): HA 4.029 4.029 4.050 -0.021 RESID 46 (A): CA 56.485 56.485 54.964 1.521 RESID 46 (A): CB 20.653 20.653 18.053 2.600 RESID 46 (A): H 8.559 8.559 8.228 0.331 RESID 47 (L): N 116.564 116.564 118.602 -2.038 RESID 47 (L): HA 4.182 4.182 3.881 0.301 RESID 47 (L): CA 58.401 58.401 58.240 0.161 RESID 47 (L): H 8.787 8.787 7.790 0.997 RESID 48 (K): N 121.007 121.007 118.540 2.467 RESID 48 (K): HA 3.720 3.720 4.349 -0.629 RESID 48 (K): CA 60.739 60.739 59.445 1.294 RESID 48 (K): H 8.106 8.106 7.561 0.545 RESID 49 (I): N 120.417 120.417 120.178 0.239 RESID 49 (I): HA 3.674 3.674 3.989 -0.315 RESID 49 (I): CA 67.644 67.644 63.130 4.514 RESID 49 (I): H 8.831 8.831 7.469 1.362 RESID 50 (A): N 120.372 120.372 121.648 -1.276 RESID 50 (A): HA 4.096 4.096 3.995 0.101 RESID 50 (A): CA 56.212 56.212 54.492 1.720 RESID 50 (A): CB 18.830 18.830 18.230 0.600 RESID 50 (A): H 8.235 8.235 8.663 -0.428 RESID 51 (Y): N 116.980 116.980 115.626 1.354 RESID 51 (Y): HA 4.355 4.355 4.044 0.311 RESID 51 (Y): CA 62.332 62.332 61.042 1.290 RESID 51 (Y): H 8.209 8.209 7.288 0.921 RESID 52 (Y): N 118.569 118.569 114.572 3.997 RESID 52 (Y): HA 4.323 4.323 4.576 -0.253 RESID 52 (Y): CA 63.976 63.976 57.592 6.384 RESID 52 (Y): H 9.129 9.129 7.418 1.711 RESID 53 (L): N 115.377 115.377 117.638 -2.261 RESID 53 (L): HA 4.587 4.587 3.853 0.734 RESID 53 (L): CA 54.973 54.973 56.855 -1.882 RESID 53 (L): H 8.475 8.475 8.801 -0.326 RESID 54 (N): N 122.061 122.061 115.080 6.981 RESID 54 (N): HA 4.522 4.522 4.445 0.077 RESID 54 (N): CA 54.568 54.568 54.707 -0.139 RESID 54 (N): CB 38.485 38.485 37.267 1.218 RESID 54 (N): H 8.121 8.121 8.714 -0.593 RESID 55 (T): N 114.942 114.942 114.735 0.207 RESID 55 (T): HA 5.060 5.060 4.650 0.410 RESID 55 (T): CA 61.017 61.017 60.306 0.711 RESID 55 (T): CB 75.522 75.522 71.463 4.059 RESID 55 (T): H 8.315 8.315 7.554 0.761 RESID 56 (P): HA 4.608 4.608 4.555 0.053 RESID 56 (P): CA 63.358 63.358 62.572 0.786 RESID 57 (L): HA 4.209 4.209 3.978 0.231 RESID 57 (L): CA 60.622 60.622 57.995 2.627 RESID 58 (E): N 123.065 123.065 118.927 4.138 RESID 58 (E): HA 4.912 4.912 3.892 1.020 RESID 58 (E): CA 59.525 59.525 59.251 0.274 RESID 58 (E): H 9.418 9.418 8.767 0.651 RESID 59 (D): N 117.640 117.640 120.095 -2.455 RESID 59 (D): HA 4.578 4.578 4.418 0.160 RESID 59 (D): CA 56.980 56.980 56.909 0.071 RESID 59 (D): H 8.073 8.073 7.616 0.457 RESID 60 (I): N 119.506 119.506 113.340 6.166 RESID 60 (I): H 8.276 8.276 8.068 0.208 RESID 61 (F): N 115.913 115.913 117.604 -1.691 RESID 61 (F): H 8.567 8.567 7.902 0.665 RESID 63 (W): N 125.522 125.522 119.441 6.081 RESID 63 (W): H 9.524 9.524 8.278 1.246 RESID 64 (Q): N 127.251 127.251 123.918 3.333 RESID 64 (Q): CB 31.573 31.573 28.964 2.609 RESID 64 (Q): H 8.048 8.048 7.989 0.059 RESID 65 (P): HA 4.597 4.597 4.207 0.390 RESID 65 (P): CA 62.029 62.029 63.370 -1.341 N HA C CA CB H RESID 3 (I): ----- 0.364 ----- 0.251 -0.313 ----- RESID 4 (N): -1.181 ----- ----- ----- ----- 0.776 RESID 6 (L): -7.543 -0.284 ----- 2.366 ----- -0.319 RESID 7 (K): -1.984 -0.041 ----- 1.529 0.340 0.015 RESID 8 (L): -2.867 0.038 ----- 0.945 1.039 -0.240 RESID 9 (I): -1.196 0.143 ----- 0.464 1.045 -0.591 RESID 10 (R): 1.096 0.024 ----- 1.935 ----- 1.416 RESID 11 (E): -3.056 0.118 ----- 1.653 ----- 0.829 RESID 12 (K): 3.534 0.116 ----- 1.694 0.119 -0.128 RESID 13 (K): -0.989 -0.020 ----- 0.320 -1.466 -0.147 RESID 14 (K): -1.837 0.092 ----- 0.505 ----- 0.057 RESID 15 (I): 5.479 -0.347 ----- 1.027 ----- 0.055 RESID 16 (S): 2.609 0.033 ----- 0.031 ----- -0.383 RESID 17 (Q): -1.132 -0.148 ----- 3.038 ----- 0.565 RESID 18 (S): -1.862 ----- ----- ----- ----- 0.556 RESID 19 (E): 1.196 0.189 ----- 0.617 ----- 0.907 RESID 20 (L): 0.287 0.094 ----- 0.587 ----- 0.734 RESID 21 (A): -1.202 -0.414 ----- -0.134 -0.407 0.791 RESID 22 (A): -4.580 0.284 ----- 0.934 0.228 -0.542 RESID 23 (L): 0.448 0.290 ----- 0.849 ----- -0.181 RESID 24 (L): ----- 0.071 ----- 0.396 ----- ----- RESID 25 (E): -0.755 0.098 ----- 0.593 ----- 0.098 RESID 26 (V): -2.406 0.419 ----- -0.020 ----- 0.774 RESID 27 (S): -3.476 ----- ----- ----- 0.255 -0.075 RESID 28 (R): -7.080 -0.266 ----- 2.215 0.910 0.104 RESID 29 (Q): 0.064 0.143 ----- 1.122 0.744 0.561 RESID 30 (T): 3.338 0.540 ----- 2.685 -1.236 0.387 RESID 31 (I): 0.998 -0.282 ----- -0.992 -2.136 -1.246 RESID 32 (N): -2.760 -0.053 ----- 1.168 2.721 0.136 RESID 33 (G): 16.087 ----- ----- ----- ----- 0.791 RESID 34 (I): -0.605 0.389 ----- 1.605 1.510 0.837 RESID 35 (E): -0.028 0.133 ----- 0.808 ----- -0.182 RESID 36 (K): -3.983 0.179 ----- -2.768 ----- -0.801 RESID 37 (N): -4.265 0.414 ----- 0.501 -0.686 0.209 RESID 38 (K): -3.153 0.460 ----- -1.647 0.875 0.525 RESID 39 (Y): 0.172 0.123 ----- -0.673 ----- -1.333 RESID 40 (N): 2.323 ----- ----- ----- ----- 0.230 RESID 41 (P): ----- -0.549 ----- -0.068 0.457 ----- RESID 42 (S): 7.855 0.102 ----- -0.096 ----- -0.271 RESID 43 (L): -5.908 0.131 ----- 0.647 ----- 0.520 RESID 44 (Q): -2.416 -0.344 ----- 1.888 ----- 0.516 RESID 45 (L): -0.832 -0.392 ----- -2.460 ----- 0.260 RESID 46 (A): -1.051 -0.021 ----- 1.521 2.600 0.331 RESID 47 (L): -2.038 0.301 ----- 0.161 ----- 0.997 RESID 48 (K): 2.467 -0.629 ----- 1.294 ----- 0.545 RESID 49 (I): 0.239 -0.315 ----- 4.514 ----- 1.362 RESID 50 (A): -1.276 0.101 ----- 1.720 0.600 -0.428 RESID 51 (Y): 1.354 0.311 ----- 1.290 ----- 0.921 RESID 52 (Y): 3.997 -0.253 ----- 6.384 ----- 1.711 RESID 53 (L): -2.261 0.734 ----- -1.882 ----- -0.326 RESID 54 (N): 6.981 0.077 ----- -0.139 1.218 -0.593 RESID 55 (T): 0.207 0.410 ----- 0.711 4.059 0.761 RESID 56 (P): ----- 0.053 ----- 0.786 ----- ----- RESID 57 (L): ----- 0.231 ----- 2.627 ----- ----- RESID 58 (E): 4.138 1.020 ----- 0.274 ----- 0.651 RESID 59 (D): -2.455 0.160 ----- 0.071 ----- 0.457 RESID 60 (I): 6.166 ----- ----- ----- ----- 0.208 RESID 61 (F): -1.691 ----- ----- ----- ----- 0.665 RESID 63 (W): 6.081 ----- ----- ----- ----- 1.246 RESID 64 (Q): 3.333 ----- ----- ----- 2.609 0.059 RESID 65 (P): ----- 0.390 ----- -1.341 ----- ----- DATA CS_STAT_INFO N RMS: 3.945 ppm Count: 56 Average Difference: -0.102 +/- 3.980 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 52 Average Difference: -0.085 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.728 ppm Count: 52 Average Difference: -0.798 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 1.554 ppm Count: 24 Average Difference: -0.696 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 56 Average Difference: -0.281 +/- 0.630 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 121.734 1.132 RESID 2 (I): CB 39.823 39.823 38.333 1.490 RESID 2 (I): H 9.234 9.234 8.174 1.060 RESID 3 (I): HA 4.480 4.480 3.868 0.612 RESID 3 (I): CA 60.663 60.663 60.369 0.294 RESID 3 (I): CB 39.555 39.555 34.718 4.837 RESID 4 (N): N 124.006 124.006 119.357 4.649 RESID 4 (N): H 9.158 9.158 8.587 0.571 RESID 6 (L): N 120.561 120.561 127.051 -6.490 RESID 6 (L): HA 3.779 3.779 4.050 -0.271 RESID 6 (L): CA 60.599 60.599 58.088 2.511 RESID 6 (L): H 8.637 8.637 9.989 -1.352 RESID 7 (K): N 118.177 118.177 117.986 0.191 RESID 7 (K): HA 3.971 3.971 4.013 -0.042 RESID 7 (K): CA 61.320 61.320 59.280 2.040 RESID 7 (K): CB 32.434 32.434 31.602 0.832 RESID 7 (K): H 9.010 9.010 7.794 1.216 RESID 8 (L): N 116.280 116.280 120.078 -3.798 RESID 8 (L): HA 4.162 4.162 4.006 0.156 RESID 8 (L): CA 58.290 58.290 57.179 1.111 RESID 8 (L): CB 42.759 42.759 41.739 1.020 RESID 8 (L): H 7.762 7.762 7.426 0.336 RESID 9 (I): N 119.178 119.178 116.614 2.564 RESID 9 (I): HA 3.864 3.864 3.811 0.053 RESID 9 (I): CA 63.901 63.901 63.609 0.292 RESID 9 (I): CB 37.684 37.684 36.651 1.032 RESID 9 (I): H 8.277 8.277 7.655 0.622 RESID 10 (R): N 120.083 120.083 119.051 1.032 RESID 10 (R): HA 3.878 3.878 4.071 -0.193 RESID 10 (R): CA 61.826 61.826 57.517 4.309 RESID 10 (R): H 9.313 9.313 7.795 1.518 RESID 11 (E): N 115.851 115.851 118.820 -2.969 RESID 11 (E): HA 4.239 4.239 4.055 0.184 RESID 11 (E): CA 60.286 60.286 59.050 1.236 RESID 11 (E): H 8.760 8.760 7.914 0.846 RESID 12 (K): N 122.969 122.969 120.230 2.739 RESID 12 (K): HA 4.261 4.261 4.121 0.140 RESID 12 (K): CA 60.217 60.217 58.639 1.579 RESID 12 (K): CB 32.898 32.898 32.359 0.539 RESID 12 (K): H 8.300 8.300 7.559 0.741 RESID 13 (K): N 116.249 116.249 118.244 -1.995 RESID 13 (K): HA 4.313 4.313 4.305 0.008 RESID 13 (K): CA 55.846 55.846 55.377 0.469 RESID 13 (K): CB 31.753 31.753 32.554 -0.801 RESID 13 (K): H 7.807 7.807 7.693 0.114 RESID 14 (K): N 115.342 115.342 115.879 -0.537 RESID 14 (K): HA 4.083 4.083 4.001 0.082 RESID 14 (K): CA 58.054 58.054 57.350 0.704 RESID 14 (K): H 8.128 8.128 7.865 0.263 RESID 15 (I): N 118.385 118.385 114.306 4.079 RESID 15 (I): HA 4.606 4.606 4.550 0.056 RESID 15 (I): CA 59.803 59.803 59.635 0.168 RESID 15 (I): H 7.601 7.601 7.393 0.208 RESID 16 (S): N 125.109 125.109 122.408 2.701 RESID 16 (S): HA 4.582 4.582 4.601 -0.019 RESID 16 (S): CA 57.628 57.628 57.078 0.550 RESID 16 (S): H 9.528 9.528 8.591 0.937 RESID 17 (Q): N 120.159 120.159 121.811 -1.652 RESID 17 (Q): HA 3.883 3.883 3.987 -0.104 RESID 17 (Q): CA 62.611 62.611 59.271 3.340 RESID 17 (Q): H 9.587 9.587 8.941 0.646 RESID 18 (S): N 113.031 113.031 114.435 -1.404 RESID 18 (S): H 9.072 9.072 8.547 0.525 RESID 19 (E): N 124.022 124.022 122.420 1.602 RESID 19 (E): HA 4.217 4.217 4.046 0.171 RESID 19 (E): CA 59.697 59.697 59.309 0.388 RESID 19 (E): H 8.409 8.409 7.684 0.725 RESID 20 (L): N 119.979 119.979 119.862 0.117 RESID 20 (L): HA 4.116 4.116 4.035 0.081 RESID 20 (L): CA 58.395 58.395 58.472 -0.077 RESID 20 (L): H 8.381 8.381 7.379 1.002 RESID 21 (A): N 119.822 119.822 120.915 -1.093 RESID 21 (A): HA 3.615 3.615 4.045 -0.430 RESID 21 (A): CA 54.743 54.743 54.850 -0.107 RESID 21 (A): CB 17.674 17.674 18.145 -0.471 RESID 21 (A): H 8.670 8.670 7.567 1.103 RESID 22 (A): N 117.186 117.186 121.470 -4.284 RESID 22 (A): HA 4.306 4.306 4.045 0.261 RESID 22 (A): CA 55.532 55.532 54.630 0.902 RESID 22 (A): CB 18.469 18.469 18.238 0.231 RESID 22 (A): H 7.869 7.869 8.298 -0.429 RESID 23 (L): N 118.476 118.476 117.357 1.119 RESID 23 (L): HA 4.089 4.089 3.878 0.211 RESID 23 (L): CA 58.127 58.127 57.130 0.997 RESID 23 (L): H 7.581 7.581 7.792 -0.211 RESID 24 (L): HA 4.312 4.312 4.124 0.188 RESID 24 (L): CA 55.700 55.700 55.754 -0.054 RESID 25 (E): N 114.844 114.844 114.805 0.039 RESID 25 (E): HA 4.084 4.084 3.994 0.090 RESID 25 (E): CA 58.233 58.233 57.518 0.715 RESID 25 (E): H 8.076 8.076 7.798 0.278 RESID 26 (V): N 109.651 109.651 111.097 -1.446 RESID 26 (V): HA 4.893 4.893 4.501 0.392 RESID 26 (V): CA 59.120 59.120 59.206 -0.086 RESID 26 (V): H 8.037 8.037 7.265 0.772 RESID 27 (S): N 114.367 114.367 116.497 -2.130 RESID 27 (S): CB 63.110 63.110 62.812 0.298 RESID 27 (S): H 8.694 8.694 8.680 0.014 RESID 28 (R): N 115.247 115.247 121.435 -6.188 RESID 28 (R): HA 3.779 3.779 4.005 -0.226 RESID 28 (R): CA 60.683 60.683 58.253 2.430 RESID 28 (R): CB 29.889 29.889 28.775 1.114 RESID 28 (R): H 8.301 8.301 8.462 -0.161 RESID 29 (Q): N 117.269 117.269 118.329 -1.060 RESID 29 (Q): HA 4.237 4.237 3.955 0.282 RESID 29 (Q): CA 60.013 60.013 59.550 0.463 RESID 29 (Q): CB 28.398 28.398 28.331 0.067 RESID 29 (Q): H 8.882 8.882 8.596 0.286 RESID 30 (T): N 119.977 119.977 113.602 6.375 RESID 30 (T): HA 4.601 4.601 4.096 0.505 RESID 30 (T): CA 68.731 68.731 65.342 3.389 RESID 30 (T): CB 67.567 67.567 68.270 -0.703 RESID 30 (T): H 8.203 8.203 7.894 0.309 RESID 31 (I): N 118.714 118.714 123.018 -4.304 RESID 31 (I): HA 3.785 3.785 3.658 0.127 RESID 31 (I): CA 62.155 62.155 65.397 -3.242 RESID 31 (I): CB 35.826 35.826 37.597 -1.771 RESID 31 (I): H 7.197 7.197 7.331 -0.134 RESID 32 (N): N 118.007 118.007 118.572 -0.565 RESID 32 (N): HA 4.346 4.346 4.410 -0.064 RESID 32 (N): CA 58.058 58.058 56.874 1.184 RESID 32 (N): CB 40.054 40.054 37.818 2.236 RESID 32 (N): H 8.730 8.730 9.185 -0.455 RESID 33 (G): N 124.914 124.914 108.046 16.868 RESID 33 (G): H 8.713 8.713 7.689 1.024 RESID 34 (I): N 122.110 122.110 123.108 -0.998 RESID 34 (I): HA 4.351 4.351 3.852 0.499 RESID 34 (I): CA 65.443 65.443 63.276 2.167 RESID 34 (I): CB 39.186 39.186 37.104 2.082 RESID 34 (I): H 8.246 8.246 7.721 0.525 RESID 35 (E): N 120.672 120.672 118.792 1.880 RESID 35 (E): HA 4.327 4.327 4.167 0.160 RESID 35 (E): CA 60.689 60.689 59.366 1.323 RESID 35 (E): H 8.684 8.684 8.632 0.052 RESID 36 (K): N 115.941 115.941 116.684 -0.743 RESID 36 (K): HA 4.612 4.612 4.284 0.328 RESID 36 (K): CA 56.301 56.301 58.660 -2.359 RESID 36 (K): H 8.152 8.152 8.532 -0.380 RESID 37 (N): N 114.474 114.474 118.577 -4.103 RESID 37 (N): HA 4.898 4.898 4.566 0.332 RESID 37 (N): CA 56.060 56.060 55.930 0.130 RESID 37 (N): CB 37.776 37.776 38.750 -0.974 RESID 37 (N): H 8.263 8.263 8.760 -0.497 RESID 38 (K): N 115.022 115.022 118.554 -3.532 RESID 38 (K): HA 4.480 4.480 3.975 0.505 RESID 38 (K): CA 56.844 56.844 58.502 -1.658 RESID 38 (K): CB 34.031 34.031 33.011 1.020 RESID 38 (K): H 8.789 8.789 7.568 1.221 RESID 39 (Y): N 116.894 116.894 117.251 -0.357 RESID 39 (Y): HA 4.695 4.695 4.735 -0.040 RESID 39 (Y): CA 56.323 56.323 56.035 0.288 RESID 39 (Y): H 7.120 7.120 7.729 -0.609 RESID 40 (N): N 123.571 123.571 117.413 6.158 RESID 40 (N): H 8.925 8.925 8.684 0.241 RESID 41 (P): HA 3.855 3.855 4.355 -0.500 RESID 41 (P): CA 63.572 63.572 63.632 -0.060 RESID 41 (P): CB 32.461 32.461 32.098 0.363 RESID 42 (S): N 125.757 125.757 119.099 6.658 RESID 42 (S): HA 4.596 4.596 4.287 0.309 RESID 42 (S): CA 58.235 58.235 59.358 -1.123 RESID 42 (S): H 8.113 8.113 8.451 -0.338 RESID 43 (L): N 120.595 120.595 126.598 -6.003 RESID 43 (L): HA 4.027 4.027 3.944 0.083 RESID 43 (L): CA 59.081 59.081 58.598 0.483 RESID 43 (L): H 9.354 9.354 8.860 0.494 RESID 44 (Q): N 116.009 116.009 117.600 -1.591 RESID 44 (Q): HA 3.757 3.757 4.037 -0.280 RESID 44 (Q): CA 60.740 60.740 59.090 1.650 RESID 44 (Q): H 8.964 8.964 8.636 0.328 RESID 45 (L): N 119.443 119.443 119.847 -0.404 RESID 45 (L): HA 3.645 3.645 4.104 -0.459 RESID 45 (L): CA 54.699 54.699 57.472 -2.773 RESID 45 (L): H 8.167 8.167 7.717 0.450 RESID 46 (A): N 120.477 120.477 123.569 -3.092 RESID 46 (A): HA 4.029 4.029 4.007 0.022 RESID 46 (A): CA 56.485 56.485 55.396 1.089 RESID 46 (A): CB 20.653 20.653 18.176 2.477 RESID 46 (A): H 8.559 8.559 8.898 -0.339 RESID 47 (L): N 116.564 116.564 118.836 -2.272 RESID 47 (L): HA 4.182 4.182 3.919 0.263 RESID 47 (L): CA 58.401 58.401 58.013 0.388 RESID 47 (L): H 8.787 8.787 9.013 -0.226 RESID 48 (K): N 121.007 121.007 118.364 2.643 RESID 48 (K): HA 3.720 3.720 4.043 -0.323 RESID 48 (K): CA 60.739 60.739 58.221 2.518 RESID 48 (K): H 8.106 8.106 7.252 0.854 RESID 49 (I): N 120.417 120.417 118.599 1.818 RESID 49 (I): HA 3.674 3.674 3.944 -0.270 RESID 49 (I): CA 67.644 67.644 64.458 3.186 RESID 49 (I): H 8.831 8.831 8.361 0.470 RESID 50 (A): N 120.372 120.372 122.099 -1.727 RESID 50 (A): HA 4.096 4.096 3.883 0.213 RESID 50 (A): CA 56.212 56.212 54.696 1.516 RESID 50 (A): CB 18.830 18.830 18.583 0.247 RESID 50 (A): H 8.235 8.235 8.611 -0.376 RESID 51 (Y): N 116.980 116.980 113.822 3.158 RESID 51 (Y): HA 4.355 4.355 4.020 0.335 RESID 51 (Y): CA 62.332 62.332 59.239 3.093 RESID 51 (Y): H 8.209 8.209 7.722 0.487 RESID 52 (Y): N 118.569 118.569 112.489 6.080 RESID 52 (Y): HA 4.323 4.323 4.234 0.089 RESID 52 (Y): CA 63.976 63.976 58.139 5.837 RESID 52 (Y): H 9.129 9.129 7.542 1.587 RESID 53 (L): N 115.377 115.377 123.411 -8.034 RESID 53 (L): HA 4.587 4.587 4.125 0.462 RESID 53 (L): CA 54.973 54.973 55.779 -0.805 RESID 53 (L): H 8.475 8.475 8.514 -0.039 RESID 54 (N): N 122.061 122.061 114.559 7.502 RESID 54 (N): HA 4.522 4.522 4.394 0.128 RESID 54 (N): CA 54.568 54.568 54.710 -0.142 RESID 54 (N): CB 38.485 38.485 37.533 0.952 RESID 54 (N): H 8.121 8.121 9.166 -1.045 RESID 55 (T): N 114.942 114.942 111.943 2.999 RESID 55 (T): HA 5.060 5.060 4.737 0.323 RESID 55 (T): CA 61.017 61.017 60.919 0.098 RESID 55 (T): CB 75.522 75.522 72.066 3.456 RESID 55 (T): H 8.315 8.315 8.116 0.199 RESID 56 (P): HA 4.608 4.608 4.772 -0.164 RESID 56 (P): CA 63.358 63.358 62.376 0.982 RESID 57 (L): HA 4.209 4.209 4.063 0.146 RESID 57 (L): CA 60.622 60.622 59.041 1.581 RESID 58 (E): N 123.065 123.065 118.845 4.220 RESID 58 (E): HA 4.912 4.912 4.316 0.596 RESID 58 (E): CA 59.525 59.525 59.564 -0.039 RESID 58 (E): H 9.418 9.418 8.630 0.788 RESID 59 (D): N 117.640 117.640 119.200 -1.560 RESID 59 (D): HA 4.578 4.578 4.534 0.044 RESID 59 (D): CA 56.980 56.980 56.891 0.089 RESID 59 (D): H 8.073 8.073 8.445 -0.372 RESID 60 (I): N 119.506 119.506 118.542 0.964 RESID 60 (I): H 8.276 8.276 7.488 0.788 RESID 61 (F): N 115.913 115.913 115.044 0.869 RESID 61 (F): H 8.567 8.567 7.353 1.214 RESID 63 (W): N 125.522 125.522 123.003 2.519 RESID 63 (W): H 9.524 9.524 8.696 0.828 RESID 64 (Q): N 127.251 127.251 122.021 5.230 RESID 64 (Q): CB 31.573 31.573 28.050 3.522 RESID 64 (Q): H 8.048 8.048 7.632 0.416 RESID 65 (P): HA 4.597 4.597 4.150 0.447 RESID 65 (P): CA 62.029 62.029 63.099 -1.070 N HA C CA CB H RESID 3 (I): ----- 0.612 ----- 0.294 4.837 ----- RESID 4 (N): 4.649 ----- ----- ----- ----- 0.571 RESID 6 (L): -6.490 -0.271 ----- 2.511 ----- -1.352 RESID 7 (K): 0.191 -0.042 ----- 2.040 0.832 1.216 RESID 8 (L): -3.798 0.156 ----- 1.111 1.020 0.336 RESID 9 (I): 2.564 0.053 ----- 0.292 1.032 0.622 RESID 10 (R): 1.032 -0.193 ----- 4.309 ----- 1.518 RESID 11 (E): -2.969 0.184 ----- 1.236 ----- 0.846 RESID 12 (K): 2.739 0.140 ----- 1.579 0.539 0.741 RESID 13 (K): -1.995 0.008 ----- 0.469 -0.801 0.114 RESID 14 (K): -0.537 0.082 ----- 0.704 ----- 0.263 RESID 15 (I): 4.079 0.056 ----- 0.168 ----- 0.208 RESID 16 (S): 2.701 -0.019 ----- 0.550 ----- 0.937 RESID 17 (Q): -1.652 -0.104 ----- 3.340 ----- 0.646 RESID 18 (S): -1.404 ----- ----- ----- ----- 0.525 RESID 19 (E): 1.602 0.171 ----- 0.388 ----- 0.725 RESID 20 (L): 0.117 0.081 ----- -0.077 ----- 1.002 RESID 21 (A): -1.093 -0.430 ----- -0.107 -0.471 1.103 RESID 22 (A): -4.284 0.261 ----- 0.902 0.231 -0.429 RESID 23 (L): 1.119 0.211 ----- 0.997 ----- -0.211 RESID 24 (L): ----- 0.188 ----- -0.054 ----- ----- RESID 25 (E): 0.039 0.090 ----- 0.715 ----- 0.278 RESID 26 (V): -1.446 0.392 ----- -0.086 ----- 0.772 RESID 27 (S): -2.130 ----- ----- ----- 0.298 0.014 RESID 28 (R): -6.188 -0.226 ----- 2.430 1.114 -0.161 RESID 29 (Q): -1.060 0.282 ----- 0.463 0.067 0.286 RESID 30 (T): 6.375 0.505 ----- 3.389 -0.703 0.309 RESID 31 (I): -4.304 0.127 ----- -3.242 -1.771 -0.134 RESID 32 (N): -0.565 -0.064 ----- 1.184 2.236 -0.455 RESID 33 (G): 16.868 ----- ----- ----- ----- 1.024 RESID 34 (I): -0.998 0.499 ----- 2.167 2.082 0.525 RESID 35 (E): 1.880 0.160 ----- 1.323 ----- 0.052 RESID 36 (K): -0.743 0.328 ----- -2.359 ----- -0.380 RESID 37 (N): -4.103 0.332 ----- 0.130 -0.974 -0.497 RESID 38 (K): -3.532 0.505 ----- -1.658 1.020 1.221 RESID 39 (Y): -0.357 -0.040 ----- 0.288 ----- -0.609 RESID 40 (N): 6.158 ----- ----- ----- ----- 0.241 RESID 41 (P): ----- -0.500 ----- -0.060 0.363 ----- RESID 42 (S): 6.658 0.309 ----- -1.123 ----- -0.338 RESID 43 (L): -6.003 0.083 ----- 0.483 ----- 0.494 RESID 44 (Q): -1.591 -0.280 ----- 1.650 ----- 0.328 RESID 45 (L): -0.404 -0.459 ----- -2.773 ----- 0.450 RESID 46 (A): -3.092 0.022 ----- 1.089 2.477 -0.339 RESID 47 (L): -2.272 0.263 ----- 0.388 ----- -0.226 RESID 48 (K): 2.643 -0.323 ----- 2.518 ----- 0.854 RESID 49 (I): 1.818 -0.270 ----- 3.186 ----- 0.470 RESID 50 (A): -1.727 0.213 ----- 1.516 0.247 -0.376 RESID 51 (Y): 3.158 0.335 ----- 3.093 ----- 0.487 RESID 52 (Y): 6.080 0.089 ----- 5.837 ----- 1.587 RESID 53 (L): -8.034 0.462 ----- -0.805 ----- -0.039 RESID 54 (N): 7.502 0.128 ----- -0.142 0.952 -1.045 RESID 55 (T): 2.999 0.323 ----- 0.098 3.456 0.199 RESID 56 (P): ----- -0.164 ----- 0.982 ----- ----- RESID 57 (L): ----- 0.146 ----- 1.581 ----- ----- RESID 58 (E): 4.220 0.596 ----- -0.039 ----- 0.788 RESID 59 (D): -1.560 0.044 ----- 0.089 ----- -0.372 RESID 60 (I): 0.964 ----- ----- ----- ----- 0.788 RESID 61 (F): 0.869 ----- ----- ----- ----- 1.214 RESID 63 (W): 2.519 ----- ----- ----- ----- 0.828 RESID 64 (Q): 5.230 ----- ----- ----- 3.522 0.416 RESID 65 (P): ----- 0.447 ----- -1.070 ----- ----- DATA CS_STAT_INFO N RMS: 4.153 ppm Count: 56 Average Difference: -0.421 +/- 4.169 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 52 Average Difference: -0.106 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.832 ppm Count: 52 Average Difference: -0.806 +/- 1.661 ppm DATA CS_STAT_INFO CB RMS: 1.797 ppm Count: 24 Average Difference: -0.962 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 56 Average Difference: -0.341 +/- 0.622 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 120.659 2.207 RESID 2 (I): CB 39.823 39.823 35.437 4.386 RESID 2 (I): H 9.234 9.234 8.535 0.699 RESID 3 (I): HA 4.480 4.480 3.933 0.547 RESID 3 (I): CA 60.663 60.663 63.534 -2.871 RESID 3 (I): CB 39.555 39.555 37.890 1.665 RESID 4 (N): N 124.006 124.006 119.825 4.181 RESID 4 (N): H 9.158 9.158 8.433 0.725 RESID 6 (L): N 120.561 120.561 126.384 -5.823 RESID 6 (L): HA 3.779 3.779 3.921 -0.142 RESID 6 (L): CA 60.599 60.599 58.193 2.406 RESID 6 (L): H 8.637 8.637 8.816 -0.179 RESID 7 (K): N 118.177 118.177 119.678 -1.501 RESID 7 (K): HA 3.971 3.971 3.989 -0.018 RESID 7 (K): CA 61.320 61.320 59.526 1.794 RESID 7 (K): CB 32.434 32.434 32.066 0.367 RESID 7 (K): H 9.010 9.010 9.004 0.006 RESID 8 (L): N 116.280 116.280 120.127 -3.847 RESID 8 (L): HA 4.162 4.162 4.096 0.066 RESID 8 (L): CA 58.290 58.290 57.514 0.776 RESID 8 (L): CB 42.759 42.759 42.024 0.735 RESID 8 (L): H 7.762 7.762 7.923 -0.161 RESID 9 (I): N 119.178 119.178 119.244 -0.066 RESID 9 (I): HA 3.864 3.864 3.703 0.161 RESID 9 (I): CA 63.901 63.901 63.115 0.786 RESID 9 (I): CB 37.684 37.684 36.106 1.578 RESID 9 (I): H 8.277 8.277 8.703 -0.426 RESID 10 (R): N 120.083 120.083 120.026 0.057 RESID 10 (R): HA 3.878 3.878 3.877 0.001 RESID 10 (R): CA 61.826 61.826 59.958 1.868 RESID 10 (R): H 9.313 9.313 7.845 1.468 RESID 11 (E): N 115.851 115.851 119.121 -3.270 RESID 11 (E): HA 4.239 4.239 3.955 0.284 RESID 11 (E): CA 60.286 60.286 59.549 0.737 RESID 11 (E): H 8.760 8.760 8.297 0.463 RESID 12 (K): N 122.969 122.969 119.273 3.696 RESID 12 (K): HA 4.261 4.261 4.046 0.215 RESID 12 (K): CA 60.217 60.217 58.980 1.237 RESID 12 (K): CB 32.898 32.898 32.409 0.489 RESID 12 (K): H 8.300 8.300 7.892 0.408 RESID 13 (K): N 116.249 116.249 116.735 -0.486 RESID 13 (K): HA 4.313 4.313 4.252 0.061 RESID 13 (K): CA 55.846 55.846 55.581 0.265 RESID 13 (K): CB 31.753 31.753 33.108 -1.355 RESID 13 (K): H 7.807 7.807 7.834 -0.027 RESID 14 (K): N 115.342 115.342 118.027 -2.685 RESID 14 (K): HA 4.083 4.083 3.978 0.105 RESID 14 (K): CA 58.054 58.054 57.243 0.811 RESID 14 (K): H 8.128 8.128 8.200 -0.072 RESID 15 (I): N 118.385 118.385 112.643 5.742 RESID 15 (I): HA 4.606 4.606 4.639 -0.033 RESID 15 (I): CA 59.803 59.803 58.944 0.859 RESID 15 (I): H 7.601 7.601 7.438 0.163 RESID 16 (S): N 125.109 125.109 120.138 4.971 RESID 16 (S): HA 4.582 4.582 4.674 -0.092 RESID 16 (S): CA 57.628 57.628 56.900 0.728 RESID 16 (S): H 9.528 9.528 8.726 0.802 RESID 17 (Q): N 120.159 120.159 122.161 -2.002 RESID 17 (Q): HA 3.883 3.883 3.962 -0.079 RESID 17 (Q): CA 62.611 62.611 59.882 2.729 RESID 17 (Q): H 9.587 9.587 9.002 0.585 RESID 18 (S): N 113.031 113.031 115.115 -2.084 RESID 18 (S): H 9.072 9.072 8.440 0.632 RESID 19 (E): N 124.022 124.022 122.779 1.243 RESID 19 (E): HA 4.217 4.217 4.048 0.169 RESID 19 (E): CA 59.697 59.697 59.528 0.169 RESID 19 (E): H 8.409 8.409 7.590 0.819 RESID 20 (L): N 119.979 119.979 120.189 -0.210 RESID 20 (L): HA 4.116 4.116 3.918 0.198 RESID 20 (L): CA 58.395 58.395 57.931 0.464 RESID 20 (L): H 8.381 8.381 8.222 0.159 RESID 21 (A): N 119.822 119.822 120.947 -1.125 RESID 21 (A): HA 3.615 3.615 4.024 -0.409 RESID 21 (A): CA 54.743 54.743 54.845 -0.102 RESID 21 (A): CB 17.674 17.674 18.140 -0.466 RESID 21 (A): H 8.670 8.670 8.725 -0.055 RESID 22 (A): N 117.186 117.186 121.337 -4.151 RESID 22 (A): HA 4.306 4.306 3.980 0.326 RESID 22 (A): CA 55.532 55.532 54.508 1.024 RESID 22 (A): CB 18.469 18.469 18.525 -0.056 RESID 22 (A): H 7.869 7.869 8.174 -0.305 RESID 23 (L): N 118.476 118.476 117.720 0.756 RESID 23 (L): HA 4.089 4.089 3.822 0.267 RESID 23 (L): CA 58.127 58.127 56.961 1.166 RESID 23 (L): H 7.581 7.581 7.966 -0.385 RESID 24 (L): HA 4.312 4.312 4.155 0.157 RESID 24 (L): CA 55.700 55.700 55.392 0.308 RESID 25 (E): N 114.844 114.844 115.323 -0.479 RESID 25 (E): HA 4.084 4.084 3.959 0.125 RESID 25 (E): CA 58.233 58.233 57.297 0.936 RESID 25 (E): H 8.076 8.076 7.838 0.238 RESID 26 (V): N 109.651 109.651 111.119 -1.468 RESID 26 (V): HA 4.893 4.893 4.462 0.431 RESID 26 (V): CA 59.120 59.120 59.206 -0.086 RESID 26 (V): H 8.037 8.037 7.104 0.933 RESID 27 (S): N 114.367 114.367 117.666 -3.299 RESID 27 (S): CB 63.110 63.110 62.894 0.216 RESID 27 (S): H 8.694 8.694 8.756 -0.062 RESID 28 (R): N 115.247 115.247 123.503 -8.256 RESID 28 (R): HA 3.779 3.779 3.994 -0.215 RESID 28 (R): CA 60.683 60.683 59.305 1.378 RESID 28 (R): CB 29.889 29.889 29.307 0.582 RESID 28 (R): H 8.301 8.301 8.286 0.015 RESID 29 (Q): N 117.269 117.269 116.776 0.493 RESID 29 (Q): HA 4.237 4.237 4.009 0.228 RESID 29 (Q): CA 60.013 60.013 58.908 1.105 RESID 29 (Q): CB 28.398 28.398 28.426 -0.028 RESID 29 (Q): H 8.882 8.882 7.844 1.038 RESID 30 (T): N 119.977 119.977 113.660 6.317 RESID 30 (T): HA 4.601 4.601 4.146 0.455 RESID 30 (T): CA 68.731 68.731 65.192 3.539 RESID 30 (T): CB 67.567 67.567 68.760 -1.193 RESID 30 (T): H 8.203 8.203 7.889 0.314 RESID 31 (I): N 118.714 118.714 118.658 0.056 RESID 31 (I): HA 3.785 3.785 4.065 -0.280 RESID 31 (I): CA 62.155 62.155 63.411 -1.256 RESID 31 (I): CB 35.826 35.826 37.319 -1.493 RESID 31 (I): H 7.197 7.197 7.910 -0.713 RESID 32 (N): N 118.007 118.007 120.197 -2.190 RESID 32 (N): HA 4.346 4.346 4.423 -0.077 RESID 32 (N): CA 58.058 58.058 56.742 1.316 RESID 32 (N): CB 40.054 40.054 38.377 1.677 RESID 32 (N): H 8.730 8.730 8.875 -0.145 RESID 33 (G): N 124.914 124.914 108.723 16.191 RESID 33 (G): H 8.713 8.713 7.669 1.044 RESID 34 (I): N 122.110 122.110 121.953 0.157 RESID 34 (I): HA 4.351 4.351 3.836 0.515 RESID 34 (I): CA 65.443 65.443 63.646 1.797 RESID 34 (I): CB 39.186 39.186 38.098 1.088 RESID 34 (I): H 8.246 8.246 7.701 0.545 RESID 35 (E): N 120.672 120.672 120.003 0.669 RESID 35 (E): HA 4.327 4.327 4.145 0.182 RESID 35 (E): CA 60.689 60.689 60.031 0.658 RESID 35 (E): H 8.684 8.684 8.527 0.157 RESID 36 (K): N 115.941 115.941 115.157 0.784 RESID 36 (K): HA 4.612 4.612 4.494 0.118 RESID 36 (K): CA 56.301 56.301 58.266 -1.965 RESID 36 (K): H 8.152 8.152 7.526 0.626 RESID 37 (N): N 114.474 114.474 117.610 -3.136 RESID 37 (N): HA 4.898 4.898 4.507 0.391 RESID 37 (N): CA 56.060 56.060 55.624 0.436 RESID 37 (N): CB 37.776 37.776 38.879 -1.103 RESID 37 (N): H 8.263 8.263 7.744 0.519 RESID 38 (K): N 115.022 115.022 117.731 -2.709 RESID 38 (K): HA 4.480 4.480 4.071 0.409 RESID 38 (K): CA 56.844 56.844 57.513 -0.669 RESID 38 (K): CB 34.031 34.031 33.527 0.504 RESID 38 (K): H 8.789 8.789 7.667 1.122 RESID 39 (Y): N 116.894 116.894 117.220 -0.326 RESID 39 (Y): HA 4.695 4.695 4.649 0.046 RESID 39 (Y): CA 56.323 56.323 56.214 0.110 RESID 39 (Y): H 7.120 7.120 8.285 -1.165 RESID 40 (N): N 123.571 123.571 120.456 3.115 RESID 40 (N): H 8.925 8.925 8.696 0.229 RESID 41 (P): HA 3.855 3.855 4.406 -0.551 RESID 41 (P): CA 63.572 63.572 63.714 -0.142 RESID 41 (P): CB 32.461 32.461 31.797 0.664 RESID 42 (S): N 125.757 125.757 118.537 7.220 RESID 42 (S): HA 4.596 4.596 4.482 0.114 RESID 42 (S): CA 58.235 58.235 58.644 -0.409 RESID 42 (S): H 8.113 8.113 8.559 -0.446 RESID 43 (L): N 120.595 120.595 125.698 -5.103 RESID 43 (L): HA 4.027 4.027 3.929 0.098 RESID 43 (L): CA 59.081 59.081 58.823 0.258 RESID 43 (L): H 9.354 9.354 8.860 0.494 RESID 44 (Q): N 116.009 116.009 118.615 -2.606 RESID 44 (Q): HA 3.757 3.757 4.119 -0.362 RESID 44 (Q): CA 60.740 60.740 58.573 2.167 RESID 44 (Q): H 8.964 8.964 8.719 0.245 RESID 45 (L): N 119.443 119.443 120.950 -1.507 RESID 45 (L): HA 3.645 3.645 4.083 -0.438 RESID 45 (L): CA 54.699 54.699 56.770 -2.071 RESID 45 (L): H 8.167 8.167 7.903 0.264 RESID 46 (A): N 120.477 120.477 122.448 -1.971 RESID 46 (A): HA 4.029 4.029 4.053 -0.024 RESID 46 (A): CA 56.485 56.485 54.936 1.549 RESID 46 (A): CB 20.653 20.653 18.095 2.558 RESID 46 (A): H 8.559 8.559 8.184 0.375 RESID 47 (L): N 116.564 116.564 118.950 -2.386 RESID 47 (L): HA 4.182 4.182 4.005 0.177 RESID 47 (L): CA 58.401 58.401 58.305 0.096 RESID 47 (L): H 8.787 8.787 8.117 0.670 RESID 48 (K): N 121.007 121.007 118.693 2.314 RESID 48 (K): HA 3.720 3.720 4.233 -0.513 RESID 48 (K): CA 60.739 60.739 59.351 1.388 RESID 48 (K): H 8.106 8.106 7.522 0.584 RESID 49 (I): N 120.417 120.417 121.284 -0.867 RESID 49 (I): HA 3.674 3.674 3.795 -0.121 RESID 49 (I): CA 67.644 67.644 64.988 2.656 RESID 49 (I): H 8.831 8.831 7.381 1.450 RESID 50 (A): N 120.372 120.372 122.298 -1.926 RESID 50 (A): HA 4.096 4.096 3.950 0.146 RESID 50 (A): CA 56.212 56.212 55.039 1.173 RESID 50 (A): CB 18.830 18.830 18.000 0.830 RESID 50 (A): H 8.235 8.235 8.860 -0.625 RESID 51 (Y): N 116.980 116.980 116.862 0.118 RESID 51 (Y): HA 4.355 4.355 4.126 0.229 RESID 51 (Y): CA 62.332 62.332 61.804 0.528 RESID 51 (Y): H 8.209 8.209 7.669 0.540 RESID 52 (Y): N 118.569 118.569 115.224 3.345 RESID 52 (Y): HA 4.323 4.323 4.393 -0.070 RESID 52 (Y): CA 63.976 63.976 60.485 3.491 RESID 52 (Y): H 9.129 9.129 8.248 0.881 RESID 53 (L): N 115.377 115.377 121.383 -6.006 RESID 53 (L): HA 4.587 4.587 4.285 0.302 RESID 53 (L): CA 54.973 54.973 54.539 0.434 RESID 53 (L): H 8.475 8.475 8.918 -0.443 RESID 54 (N): N 122.061 122.061 123.475 -1.414 RESID 54 (N): HA 4.522 4.522 4.589 -0.067 RESID 54 (N): CA 54.568 54.568 54.407 0.161 RESID 54 (N): CB 38.485 38.485 37.257 1.228 RESID 54 (N): H 8.121 8.121 8.946 -0.825 RESID 55 (T): N 114.942 114.942 116.657 -1.715 RESID 55 (T): HA 5.060 5.060 4.563 0.497 RESID 55 (T): CA 61.017 61.017 60.295 0.722 RESID 55 (T): CB 75.522 75.522 71.195 4.327 RESID 55 (T): H 8.315 8.315 8.141 0.174 RESID 56 (P): HA 4.608 4.608 4.420 0.188 RESID 56 (P): CA 63.358 63.358 62.969 0.389 RESID 57 (L): HA 4.209 4.209 3.826 0.383 RESID 57 (L): CA 60.622 60.622 58.163 2.459 RESID 58 (E): N 123.065 123.065 118.522 4.543 RESID 58 (E): HA 4.912 4.912 4.139 0.773 RESID 58 (E): CA 59.525 59.525 59.216 0.309 RESID 58 (E): H 9.418 9.418 8.671 0.747 RESID 59 (D): N 117.640 117.640 118.735 -1.095 RESID 59 (D): HA 4.578 4.578 4.249 0.329 RESID 59 (D): CA 56.980 56.980 56.570 0.410 RESID 59 (D): H 8.073 8.073 7.477 0.596 RESID 60 (I): N 119.506 119.506 119.730 -0.224 RESID 60 (I): H 8.276 8.276 7.877 0.399 RESID 61 (F): N 115.913 115.913 113.404 2.509 RESID 61 (F): H 8.567 8.567 6.870 1.697 RESID 63 (W): N 125.522 125.522 120.067 5.455 RESID 63 (W): H 9.524 9.524 6.941 2.583 RESID 64 (Q): N 127.251 127.251 123.431 3.820 RESID 64 (Q): CB 31.573 31.573 27.570 4.003 RESID 64 (Q): H 8.048 8.048 8.645 -0.597 RESID 65 (P): HA 4.597 4.597 4.402 0.195 RESID 65 (P): CA 62.029 62.029 63.964 -1.935 N HA C CA CB H RESID 3 (I): ----- 0.547 ----- -2.871 1.665 ----- RESID 4 (N): 4.181 ----- ----- ----- ----- 0.725 RESID 6 (L): -5.823 -0.142 ----- 2.406 ----- -0.179 RESID 7 (K): -1.501 -0.018 ----- 1.794 0.367 0.006 RESID 8 (L): -3.847 0.066 ----- 0.776 0.735 -0.161 RESID 9 (I): -0.066 0.161 ----- 0.786 1.578 -0.426 RESID 10 (R): 0.057 0.001 ----- 1.868 ----- 1.468 RESID 11 (E): -3.270 0.284 ----- 0.737 ----- 0.463 RESID 12 (K): 3.696 0.215 ----- 1.237 0.489 0.408 RESID 13 (K): -0.486 0.061 ----- 0.265 -1.355 -0.027 RESID 14 (K): -2.685 0.105 ----- 0.811 ----- -0.072 RESID 15 (I): 5.742 -0.033 ----- 0.859 ----- 0.163 RESID 16 (S): 4.971 -0.092 ----- 0.728 ----- 0.802 RESID 17 (Q): -2.002 -0.079 ----- 2.729 ----- 0.585 RESID 18 (S): -2.084 ----- ----- ----- ----- 0.632 RESID 19 (E): 1.243 0.169 ----- 0.169 ----- 0.819 RESID 20 (L): -0.210 0.198 ----- 0.464 ----- 0.159 RESID 21 (A): -1.125 -0.409 ----- -0.102 -0.466 -0.055 RESID 22 (A): -4.151 0.326 ----- 1.024 -0.056 -0.305 RESID 23 (L): 0.756 0.267 ----- 1.166 ----- -0.385 RESID 24 (L): ----- 0.157 ----- 0.308 ----- ----- RESID 25 (E): -0.479 0.125 ----- 0.936 ----- 0.238 RESID 26 (V): -1.468 0.431 ----- -0.086 ----- 0.933 RESID 27 (S): -3.299 ----- ----- ----- 0.216 -0.062 RESID 28 (R): -8.256 -0.215 ----- 1.378 0.582 0.015 RESID 29 (Q): 0.493 0.228 ----- 1.105 -0.028 1.038 RESID 30 (T): 6.317 0.455 ----- 3.539 -1.193 0.314 RESID 31 (I): 0.056 -0.280 ----- -1.256 -1.493 -0.713 RESID 32 (N): -2.190 -0.077 ----- 1.316 1.677 -0.145 RESID 33 (G): 16.191 ----- ----- ----- ----- 1.044 RESID 34 (I): 0.157 0.515 ----- 1.797 1.088 0.545 RESID 35 (E): 0.669 0.182 ----- 0.658 ----- 0.157 RESID 36 (K): 0.784 0.118 ----- -1.965 ----- 0.626 RESID 37 (N): -3.136 0.391 ----- 0.436 -1.103 0.519 RESID 38 (K): -2.709 0.409 ----- -0.669 0.504 1.122 RESID 39 (Y): -0.326 0.046 ----- 0.110 ----- -1.165 RESID 40 (N): 3.115 ----- ----- ----- ----- 0.229 RESID 41 (P): ----- -0.551 ----- -0.142 0.664 ----- RESID 42 (S): 7.220 0.114 ----- -0.409 ----- -0.446 RESID 43 (L): -5.103 0.098 ----- 0.258 ----- 0.494 RESID 44 (Q): -2.606 -0.362 ----- 2.167 ----- 0.245 RESID 45 (L): -1.507 -0.438 ----- -2.071 ----- 0.264 RESID 46 (A): -1.971 -0.024 ----- 1.549 2.558 0.375 RESID 47 (L): -2.386 0.177 ----- 0.096 ----- 0.670 RESID 48 (K): 2.314 -0.513 ----- 1.388 ----- 0.584 RESID 49 (I): -0.867 -0.121 ----- 2.656 ----- 1.450 RESID 50 (A): -1.926 0.146 ----- 1.173 0.830 -0.625 RESID 51 (Y): 0.118 0.229 ----- 0.528 ----- 0.540 RESID 52 (Y): 3.345 -0.070 ----- 3.491 ----- 0.881 RESID 53 (L): -6.006 0.302 ----- 0.434 ----- -0.443 RESID 54 (N): -1.414 -0.067 ----- 0.161 1.228 -0.825 RESID 55 (T): -1.715 0.497 ----- 0.722 4.327 0.174 RESID 56 (P): ----- 0.188 ----- 0.389 ----- ----- RESID 57 (L): ----- 0.383 ----- 2.459 ----- ----- RESID 58 (E): 4.543 0.773 ----- 0.309 ----- 0.747 RESID 59 (D): -1.095 0.329 ----- 0.410 ----- 0.596 RESID 60 (I): -0.224 ----- ----- ----- ----- 0.399 RESID 61 (F): 2.509 ----- ----- ----- ----- 1.697 RESID 63 (W): 5.455 ----- ----- ----- ----- 2.583 RESID 64 (Q): 3.820 ----- ----- ----- 4.003 -0.597 RESID 65 (P): ----- 0.195 ----- -1.935 ----- ----- DATA CS_STAT_INFO N RMS: 3.872 ppm Count: 56 Average Difference: -0.072 +/- 3.907 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 52 Average Difference: -0.104 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.452 ppm Count: 52 Average Difference: -0.694 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.836 ppm Count: 24 Average Difference: -0.883 +/- 1.644 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 56 Average Difference: -0.335 +/- 0.663 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 121.683 1.183 RESID 2 (I): CB 39.823 39.823 41.184 -1.361 RESID 2 (I): H 9.234 9.234 8.032 1.202 RESID 3 (I): HA 4.480 4.480 4.004 0.476 RESID 3 (I): CA 60.663 60.663 61.893 -1.230 RESID 3 (I): CB 39.555 39.555 36.046 3.509 RESID 4 (N): N 124.006 124.006 125.331 -1.325 RESID 4 (N): H 9.158 9.158 8.739 0.419 RESID 6 (L): N 120.561 120.561 121.530 -0.969 RESID 6 (L): HA 3.779 3.779 3.982 -0.203 RESID 6 (L): CA 60.599 60.599 57.811 2.788 RESID 6 (L): H 8.637 8.637 7.686 0.951 RESID 7 (K): N 118.177 118.177 118.996 -0.819 RESID 7 (K): HA 3.971 3.971 3.980 -0.009 RESID 7 (K): CA 61.320 61.320 59.163 2.157 RESID 7 (K): CB 32.434 32.434 31.681 0.753 RESID 7 (K): H 9.010 9.010 8.014 0.996 RESID 8 (L): N 116.280 116.280 121.409 -5.129 RESID 8 (L): HA 4.162 4.162 4.090 0.072 RESID 8 (L): CA 58.290 58.290 57.456 0.834 RESID 8 (L): CB 42.759 42.759 40.763 1.996 RESID 8 (L): H 7.762 7.762 7.741 0.021 RESID 9 (I): N 119.178 119.178 117.645 1.533 RESID 9 (I): HA 3.864 3.864 3.627 0.237 RESID 9 (I): CA 63.901 63.901 63.144 0.757 RESID 9 (I): CB 37.684 37.684 35.797 1.887 RESID 9 (I): H 8.277 8.277 7.999 0.278 RESID 10 (R): N 120.083 120.083 119.770 0.313 RESID 10 (R): HA 3.878 3.878 3.878 0.000 RESID 10 (R): CA 61.826 61.826 60.263 1.563 RESID 10 (R): H 9.313 9.313 7.521 1.792 RESID 11 (E): N 115.851 115.851 118.147 -2.296 RESID 11 (E): HA 4.239 4.239 4.135 0.104 RESID 11 (E): CA 60.286 60.286 58.694 1.592 RESID 11 (E): H 8.760 8.760 8.801 -0.041 RESID 12 (K): N 122.969 122.969 119.871 3.098 RESID 12 (K): HA 4.261 4.261 4.109 0.152 RESID 12 (K): CA 60.217 60.217 57.959 2.258 RESID 12 (K): CB 32.898 32.898 32.506 0.392 RESID 12 (K): H 8.300 8.300 7.362 0.938 RESID 13 (K): N 116.249 116.249 117.520 -1.271 RESID 13 (K): HA 4.313 4.313 4.177 0.136 RESID 13 (K): CA 55.846 55.846 55.981 -0.135 RESID 13 (K): CB 31.753 31.753 32.894 -1.141 RESID 13 (K): H 7.807 7.807 8.297 -0.490 RESID 14 (K): N 115.342 115.342 116.602 -1.260 RESID 14 (K): HA 4.083 4.083 4.075 0.008 RESID 14 (K): CA 58.054 58.054 57.608 0.446 RESID 14 (K): H 8.128 8.128 7.619 0.509 RESID 15 (I): N 118.385 118.385 112.982 5.403 RESID 15 (I): HA 4.606 4.606 4.589 0.017 RESID 15 (I): CA 59.803 59.803 59.345 0.458 RESID 15 (I): H 7.601 7.601 7.882 -0.281 RESID 16 (S): N 125.109 125.109 117.150 7.959 RESID 16 (S): HA 4.582 4.582 4.587 -0.005 RESID 16 (S): CA 57.628 57.628 57.096 0.532 RESID 16 (S): H 9.528 9.528 9.085 0.443 RESID 17 (Q): N 120.159 120.159 121.369 -1.210 RESID 17 (Q): HA 3.883 3.883 4.001 -0.118 RESID 17 (Q): CA 62.611 62.611 59.666 2.945 RESID 17 (Q): H 9.587 9.587 8.893 0.694 RESID 18 (S): N 113.031 113.031 113.748 -0.717 RESID 18 (S): H 9.072 9.072 8.411 0.661 RESID 19 (E): N 124.022 124.022 122.063 1.959 RESID 19 (E): HA 4.217 4.217 3.985 0.232 RESID 19 (E): CA 59.697 59.697 59.443 0.254 RESID 19 (E): H 8.409 8.409 7.653 0.756 RESID 20 (L): N 119.979 119.979 119.193 0.786 RESID 20 (L): HA 4.116 4.116 3.983 0.133 RESID 20 (L): CA 58.395 58.395 58.509 -0.114 RESID 20 (L): H 8.381 8.381 7.553 0.828 RESID 21 (A): N 119.822 119.822 120.822 -1.000 RESID 21 (A): HA 3.615 3.615 4.186 -0.571 RESID 21 (A): CA 54.743 54.743 54.498 0.245 RESID 21 (A): CB 17.674 17.674 18.226 -0.552 RESID 21 (A): H 8.670 8.670 7.507 1.163 RESID 22 (A): N 117.186 117.186 121.807 -4.621 RESID 22 (A): HA 4.306 4.306 4.008 0.298 RESID 22 (A): CA 55.532 55.532 54.598 0.934 RESID 22 (A): CB 18.469 18.469 18.610 -0.141 RESID 22 (A): H 7.869 7.869 8.410 -0.541 RESID 23 (L): N 118.476 118.476 117.985 0.491 RESID 23 (L): HA 4.089 4.089 3.941 0.148 RESID 23 (L): CA 58.127 58.127 56.486 1.641 RESID 23 (L): H 7.581 7.581 7.884 -0.303 RESID 24 (L): HA 4.312 4.312 4.136 0.176 RESID 24 (L): CA 55.700 55.700 55.425 0.275 RESID 25 (E): N 114.844 114.844 115.471 -0.627 RESID 25 (E): HA 4.084 4.084 3.993 0.091 RESID 25 (E): CA 58.233 58.233 57.518 0.715 RESID 25 (E): H 8.076 8.076 7.830 0.246 RESID 26 (V): N 109.651 109.651 111.914 -2.263 RESID 26 (V): HA 4.893 4.893 4.449 0.444 RESID 26 (V): CA 59.120 59.120 59.358 -0.238 RESID 26 (V): H 8.037 8.037 7.364 0.673 RESID 27 (S): N 114.367 114.367 117.197 -2.830 RESID 27 (S): CB 63.110 63.110 62.967 0.143 RESID 27 (S): H 8.694 8.694 8.754 -0.060 RESID 28 (R): N 115.247 115.247 122.555 -7.308 RESID 28 (R): HA 3.779 3.779 4.061 -0.282 RESID 28 (R): CA 60.683 60.683 58.235 2.448 RESID 28 (R): CB 29.889 29.889 28.888 1.001 RESID 28 (R): H 8.301 8.301 8.243 0.058 RESID 29 (Q): N 117.269 117.269 118.503 -1.234 RESID 29 (Q): HA 4.237 4.237 3.948 0.289 RESID 29 (Q): CA 60.013 60.013 59.240 0.773 RESID 29 (Q): CB 28.398 28.398 28.331 0.067 RESID 29 (Q): H 8.882 8.882 8.526 0.356 RESID 30 (T): N 119.977 119.977 115.361 4.616 RESID 30 (T): HA 4.601 4.601 4.087 0.514 RESID 30 (T): CA 68.731 68.731 66.094 2.637 RESID 30 (T): CB 67.567 67.567 68.644 -1.077 RESID 30 (T): H 8.203 8.203 8.536 -0.333 RESID 31 (I): N 118.714 118.714 116.618 2.096 RESID 31 (I): HA 3.785 3.785 4.025 -0.240 RESID 31 (I): CA 62.155 62.155 63.018 -0.863 RESID 31 (I): CB 35.826 35.826 37.267 -1.441 RESID 31 (I): H 7.197 7.197 7.204 -0.007 RESID 32 (N): N 118.007 118.007 120.208 -2.201 RESID 32 (N): HA 4.346 4.346 4.454 -0.108 RESID 32 (N): CA 58.058 58.058 56.725 1.333 RESID 32 (N): CB 40.054 40.054 37.892 2.162 RESID 32 (N): H 8.730 8.730 8.993 -0.263 RESID 33 (G): N 124.914 124.914 107.880 17.034 RESID 33 (G): H 8.713 8.713 7.736 0.977 RESID 34 (I): N 122.110 122.110 122.141 -0.031 RESID 34 (I): HA 4.351 4.351 3.822 0.529 RESID 34 (I): CA 65.443 65.443 63.322 2.121 RESID 34 (I): CB 39.186 39.186 37.802 1.384 RESID 34 (I): H 8.246 8.246 7.931 0.315 RESID 35 (E): N 120.672 120.672 119.086 1.586 RESID 35 (E): HA 4.327 4.327 4.203 0.124 RESID 35 (E): CA 60.689 60.689 59.974 0.715 RESID 35 (E): H 8.684 8.684 8.743 -0.059 RESID 36 (K): N 115.941 115.941 116.447 -0.506 RESID 36 (K): HA 4.612 4.612 4.527 0.085 RESID 36 (K): CA 56.301 56.301 58.461 -2.159 RESID 36 (K): H 8.152 8.152 7.546 0.606 RESID 37 (N): N 114.474 114.474 117.721 -3.247 RESID 37 (N): HA 4.898 4.898 4.460 0.438 RESID 37 (N): CA 56.060 56.060 55.891 0.169 RESID 37 (N): CB 37.776 37.776 38.556 -0.780 RESID 37 (N): H 8.263 8.263 7.551 0.712 RESID 38 (K): N 115.022 115.022 118.100 -3.078 RESID 38 (K): HA 4.480 4.480 4.093 0.387 RESID 38 (K): CA 56.844 56.844 57.653 -0.809 RESID 38 (K): CB 34.031 34.031 33.220 0.811 RESID 38 (K): H 8.789 8.789 7.752 1.037 RESID 39 (Y): N 116.894 116.894 117.388 -0.494 RESID 39 (Y): HA 4.695 4.695 4.620 0.075 RESID 39 (Y): CA 56.323 56.323 56.236 0.087 RESID 39 (Y): H 7.120 7.120 8.306 -1.186 RESID 40 (N): N 123.571 123.571 119.963 3.608 RESID 40 (N): H 8.925 8.925 8.777 0.148 RESID 41 (P): HA 3.855 3.855 4.437 -0.582 RESID 41 (P): CA 63.572 63.572 63.512 0.060 RESID 41 (P): CB 32.461 32.461 31.908 0.553 RESID 42 (S): N 125.757 125.757 117.477 8.280 RESID 42 (S): HA 4.596 4.596 4.482 0.114 RESID 42 (S): CA 58.235 58.235 58.357 -0.122 RESID 42 (S): H 8.113 8.113 8.437 -0.324 RESID 43 (L): N 120.595 120.595 126.993 -6.398 RESID 43 (L): HA 4.027 4.027 3.944 0.083 RESID 43 (L): CA 59.081 59.081 59.378 -0.297 RESID 43 (L): H 9.354 9.354 8.922 0.432 RESID 44 (Q): N 116.009 116.009 119.087 -3.078 RESID 44 (Q): HA 3.757 3.757 4.114 -0.357 RESID 44 (Q): CA 60.740 60.740 59.293 1.447 RESID 44 (Q): H 8.964 8.964 8.491 0.473 RESID 45 (L): N 119.443 119.443 119.405 0.038 RESID 45 (L): HA 3.645 3.645 4.054 -0.409 RESID 45 (L): CA 54.699 54.699 57.651 -2.952 RESID 45 (L): H 8.167 8.167 7.974 0.193 RESID 46 (A): N 120.477 120.477 122.607 -2.130 RESID 46 (A): HA 4.029 4.029 4.013 0.016 RESID 46 (A): CA 56.485 56.485 55.207 1.278 RESID 46 (A): CB 20.653 20.653 18.121 2.532 RESID 46 (A): H 8.559 8.559 8.687 -0.128 RESID 47 (L): N 116.564 116.564 117.644 -1.080 RESID 47 (L): HA 4.182 4.182 3.884 0.298 RESID 47 (L): CA 58.401 58.401 58.106 0.295 RESID 47 (L): H 8.787 8.787 8.812 -0.025 RESID 48 (K): N 121.007 121.007 118.887 2.120 RESID 48 (K): HA 3.720 3.720 4.088 -0.368 RESID 48 (K): CA 60.739 60.739 59.536 1.203 RESID 48 (K): H 8.106 8.106 7.428 0.678 RESID 49 (I): N 120.417 120.417 115.378 5.039 RESID 49 (I): HA 3.674 3.674 4.150 -0.476 RESID 49 (I): CA 67.644 67.644 63.922 3.723 RESID 49 (I): H 8.831 8.831 8.061 0.770 RESID 50 (A): N 120.372 120.372 125.141 -4.769 RESID 50 (A): HA 4.096 4.096 4.143 -0.047 RESID 50 (A): CA 56.212 56.212 54.943 1.269 RESID 50 (A): CB 18.830 18.830 17.973 0.857 RESID 50 (A): H 8.235 8.235 8.846 -0.611 RESID 51 (Y): N 116.980 116.980 119.464 -2.484 RESID 51 (Y): HA 4.355 4.355 4.097 0.258 RESID 51 (Y): CA 62.332 62.332 62.039 0.292 RESID 51 (Y): H 8.209 8.209 7.845 0.364 RESID 52 (Y): N 118.569 118.569 119.177 -0.608 RESID 52 (Y): HA 4.323 4.323 4.123 0.200 RESID 52 (Y): CA 63.976 63.976 60.674 3.302 RESID 52 (Y): H 9.129 9.129 7.726 1.403 RESID 53 (L): N 115.377 115.377 120.979 -5.602 RESID 53 (L): HA 4.587 4.587 4.304 0.283 RESID 53 (L): CA 54.973 54.973 53.615 1.358 RESID 53 (L): H 8.475 8.475 9.293 -0.818 RESID 54 (N): N 122.061 122.061 122.355 -0.294 RESID 54 (N): HA 4.522 4.522 4.652 -0.130 RESID 54 (N): CA 54.568 54.568 54.766 -0.198 RESID 54 (N): CB 38.485 38.485 37.684 0.800 RESID 54 (N): H 8.121 8.121 8.147 -0.026 RESID 55 (T): N 114.942 114.942 120.721 -5.779 RESID 55 (T): HA 5.060 5.060 4.660 0.400 RESID 55 (T): CA 61.017 61.017 59.308 1.709 RESID 55 (T): CB 75.522 75.522 71.119 4.403 RESID 55 (T): H 8.315 8.315 7.937 0.378 RESID 56 (P): HA 4.608 4.608 4.500 0.108 RESID 56 (P): CA 63.358 63.358 62.941 0.417 RESID 57 (L): HA 4.209 4.209 4.011 0.198 RESID 57 (L): CA 60.622 60.622 58.605 2.017 RESID 58 (E): N 123.065 123.065 119.020 4.045 RESID 58 (E): HA 4.912 4.912 4.186 0.726 RESID 58 (E): CA 59.525 59.525 59.577 -0.051 RESID 58 (E): H 9.418 9.418 8.913 0.505 RESID 59 (D): N 117.640 117.640 120.109 -2.469 RESID 59 (D): HA 4.578 4.578 4.545 0.033 RESID 59 (D): CA 56.980 56.980 56.785 0.195 RESID 59 (D): H 8.073 8.073 8.470 -0.397 RESID 60 (I): N 119.506 119.506 119.818 -0.312 RESID 60 (I): H 8.276 8.276 7.671 0.605 RESID 61 (F): N 115.913 115.913 118.824 -2.911 RESID 61 (F): H 8.567 8.567 8.593 -0.026 RESID 63 (W): N 125.522 125.522 121.371 4.151 RESID 63 (W): H 9.524 9.524 8.138 1.386 RESID 64 (Q): N 127.251 127.251 120.719 6.532 RESID 64 (Q): CB 31.573 31.573 29.510 2.063 RESID 64 (Q): H 8.048 8.048 8.132 -0.084 RESID 65 (P): HA 4.597 4.597 4.472 0.125 RESID 65 (P): CA 62.029 62.029 63.505 -1.476 N HA C CA CB H RESID 3 (I): ----- 0.476 ----- -1.230 3.509 ----- RESID 4 (N): -1.325 ----- ----- ----- ----- 0.419 RESID 6 (L): -0.969 -0.203 ----- 2.788 ----- 0.951 RESID 7 (K): -0.819 -0.009 ----- 2.157 0.753 0.996 RESID 8 (L): -5.129 0.072 ----- 0.834 1.996 0.021 RESID 9 (I): 1.533 0.237 ----- 0.757 1.887 0.278 RESID 10 (R): 0.313 0.000 ----- 1.563 ----- 1.792 RESID 11 (E): -2.296 0.104 ----- 1.592 ----- -0.041 RESID 12 (K): 3.098 0.152 ----- 2.258 0.392 0.938 RESID 13 (K): -1.271 0.136 ----- -0.135 -1.141 -0.490 RESID 14 (K): -1.260 0.008 ----- 0.446 ----- 0.509 RESID 15 (I): 5.403 0.017 ----- 0.458 ----- -0.281 RESID 16 (S): 7.959 -0.005 ----- 0.532 ----- 0.443 RESID 17 (Q): -1.210 -0.118 ----- 2.945 ----- 0.694 RESID 18 (S): -0.717 ----- ----- ----- ----- 0.661 RESID 19 (E): 1.959 0.232 ----- 0.254 ----- 0.756 RESID 20 (L): 0.786 0.133 ----- -0.114 ----- 0.828 RESID 21 (A): -1.000 -0.571 ----- 0.245 -0.552 1.163 RESID 22 (A): -4.621 0.298 ----- 0.934 -0.141 -0.541 RESID 23 (L): 0.491 0.148 ----- 1.641 ----- -0.303 RESID 24 (L): ----- 0.176 ----- 0.275 ----- ----- RESID 25 (E): -0.627 0.091 ----- 0.715 ----- 0.246 RESID 26 (V): -2.263 0.444 ----- -0.238 ----- 0.673 RESID 27 (S): -2.830 ----- ----- ----- 0.143 -0.060 RESID 28 (R): -7.308 -0.282 ----- 2.448 1.001 0.058 RESID 29 (Q): -1.234 0.289 ----- 0.773 0.067 0.356 RESID 30 (T): 4.616 0.514 ----- 2.637 -1.077 -0.333 RESID 31 (I): 2.096 -0.240 ----- -0.863 -1.441 -0.007 RESID 32 (N): -2.201 -0.108 ----- 1.333 2.162 -0.263 RESID 33 (G): 17.034 ----- ----- ----- ----- 0.977 RESID 34 (I): -0.031 0.529 ----- 2.121 1.384 0.315 RESID 35 (E): 1.586 0.124 ----- 0.715 ----- -0.059 RESID 36 (K): -0.506 0.085 ----- -2.159 ----- 0.606 RESID 37 (N): -3.247 0.438 ----- 0.169 -0.780 0.712 RESID 38 (K): -3.078 0.387 ----- -0.809 0.811 1.037 RESID 39 (Y): -0.494 0.075 ----- 0.087 ----- -1.186 RESID 40 (N): 3.608 ----- ----- ----- ----- 0.148 RESID 41 (P): ----- -0.582 ----- 0.060 0.553 ----- RESID 42 (S): 8.280 0.114 ----- -0.122 ----- -0.324 RESID 43 (L): -6.398 0.083 ----- -0.297 ----- 0.432 RESID 44 (Q): -3.078 -0.357 ----- 1.447 ----- 0.473 RESID 45 (L): 0.038 -0.409 ----- -2.952 ----- 0.193 RESID 46 (A): -2.130 0.016 ----- 1.278 2.532 -0.128 RESID 47 (L): -1.080 0.298 ----- 0.295 ----- -0.025 RESID 48 (K): 2.120 -0.368 ----- 1.203 ----- 0.678 RESID 49 (I): 5.039 -0.476 ----- 3.723 ----- 0.770 RESID 50 (A): -4.769 -0.047 ----- 1.269 0.857 -0.611 RESID 51 (Y): -2.484 0.258 ----- 0.292 ----- 0.364 RESID 52 (Y): -0.608 0.200 ----- 3.302 ----- 1.403 RESID 53 (L): -5.602 0.283 ----- 1.358 ----- -0.818 RESID 54 (N): -0.294 -0.130 ----- -0.198 0.800 -0.026 RESID 55 (T): -5.779 0.400 ----- 1.709 4.403 0.378 RESID 56 (P): ----- 0.108 ----- 0.417 ----- ----- RESID 57 (L): ----- 0.198 ----- 2.017 ----- ----- RESID 58 (E): 4.045 0.726 ----- -0.051 ----- 0.505 RESID 59 (D): -2.469 0.033 ----- 0.195 ----- -0.397 RESID 60 (I): -0.312 ----- ----- ----- ----- 0.605 RESID 61 (F): -2.911 ----- ----- ----- ----- -0.026 RESID 63 (W): 4.151 ----- ----- ----- ----- 1.386 RESID 64 (Q): 6.532 ----- ----- ----- 2.063 -0.084 RESID 65 (P): ----- 0.125 ----- -1.476 ----- ----- DATA CS_STAT_INFO N RMS: 4.093 ppm Count: 56 Average Difference: 0.009 +/- 4.130 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 52 Average Difference: -0.079 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 52 Average Difference: -0.742 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.682 ppm Count: 24 Average Difference: -0.784 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 56 Average Difference: -0.321 +/- 0.595 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 119.955 2.911 RESID 2 (I): CB 39.823 39.823 38.167 1.656 RESID 2 (I): H 9.234 9.234 8.228 1.006 RESID 3 (I): HA 4.480 4.480 3.917 0.563 RESID 3 (I): CA 60.663 60.663 62.066 -1.403 RESID 3 (I): CB 39.555 39.555 37.353 2.202 RESID 4 (N): N 124.006 124.006 118.745 5.261 RESID 4 (N): H 9.158 9.158 8.397 0.761 RESID 6 (L): N 120.561 120.561 120.426 0.135 RESID 6 (L): HA 3.779 3.779 4.040 -0.261 RESID 6 (L): CA 60.599 60.599 58.251 2.348 RESID 6 (L): H 8.637 8.637 8.460 0.177 RESID 7 (K): N 118.177 118.177 118.261 -0.084 RESID 7 (K): HA 3.971 3.971 4.056 -0.085 RESID 7 (K): CA 61.320 61.320 59.394 1.926 RESID 7 (K): CB 32.434 32.434 31.814 0.619 RESID 7 (K): H 9.010 9.010 9.026 -0.016 RESID 8 (L): N 116.280 116.280 120.491 -4.211 RESID 8 (L): HA 4.162 4.162 4.234 -0.072 RESID 8 (L): CA 58.290 58.290 57.432 0.858 RESID 8 (L): CB 42.759 42.759 41.785 0.974 RESID 8 (L): H 7.762 7.762 7.636 0.126 RESID 9 (I): N 119.178 119.178 119.022 0.156 RESID 9 (I): HA 3.864 3.864 3.674 0.190 RESID 9 (I): CA 63.901 63.901 63.263 0.638 RESID 9 (I): CB 37.684 37.684 36.436 1.248 RESID 9 (I): H 8.277 8.277 8.428 -0.151 RESID 10 (R): N 120.083 120.083 119.303 0.780 RESID 10 (R): HA 3.878 3.878 3.822 0.056 RESID 10 (R): CA 61.826 61.826 60.419 1.407 RESID 10 (R): H 9.313 9.313 8.263 1.050 RESID 11 (E): N 115.851 115.851 117.740 -1.889 RESID 11 (E): HA 4.239 4.239 3.972 0.267 RESID 11 (E): CA 60.286 60.286 59.018 1.268 RESID 11 (E): H 8.760 8.760 7.594 1.166 RESID 12 (K): N 122.969 122.969 116.876 6.093 RESID 12 (K): HA 4.261 4.261 4.277 -0.016 RESID 12 (K): CA 60.217 60.217 57.471 2.746 RESID 12 (K): CB 32.898 32.898 32.605 0.293 RESID 12 (K): H 8.300 8.300 7.467 0.833 RESID 13 (K): N 116.249 116.249 120.685 -4.436 RESID 13 (K): HA 4.313 4.313 4.292 0.021 RESID 13 (K): CA 55.846 55.846 55.626 0.220 RESID 13 (K): CB 31.753 31.753 32.027 -0.274 RESID 13 (K): H 7.807 7.807 7.947 -0.140 RESID 14 (K): N 115.342 115.342 114.645 0.697 RESID 14 (K): HA 4.083 4.083 3.958 0.125 RESID 14 (K): CA 58.054 58.054 57.200 0.854 RESID 14 (K): H 8.128 8.128 7.985 0.143 RESID 15 (I): N 118.385 118.385 113.735 4.650 RESID 15 (I): HA 4.606 4.606 4.484 0.122 RESID 15 (I): CA 59.803 59.803 59.216 0.587 RESID 15 (I): H 7.601 7.601 7.355 0.246 RESID 16 (S): N 125.109 125.109 122.193 2.916 RESID 16 (S): HA 4.582 4.582 4.345 0.237 RESID 16 (S): CA 57.628 57.628 58.583 -0.955 RESID 16 (S): H 9.528 9.528 8.552 0.976 RESID 17 (Q): N 120.159 120.159 124.633 -4.474 RESID 17 (Q): HA 3.883 3.883 4.073 -0.190 RESID 17 (Q): CA 62.611 62.611 59.094 3.517 RESID 17 (Q): H 9.587 9.587 8.923 0.664 RESID 18 (S): N 113.031 113.031 115.185 -2.154 RESID 18 (S): H 9.072 9.072 8.512 0.560 RESID 19 (E): N 124.022 124.022 121.986 2.036 RESID 19 (E): HA 4.217 4.217 4.071 0.146 RESID 19 (E): CA 59.697 59.697 59.356 0.341 RESID 19 (E): H 8.409 8.409 8.716 -0.307 RESID 20 (L): N 119.979 119.979 119.228 0.751 RESID 20 (L): HA 4.116 4.116 4.018 0.098 RESID 20 (L): CA 58.395 58.395 57.819 0.576 RESID 20 (L): H 8.381 8.381 7.553 0.828 RESID 21 (A): N 119.822 119.822 120.665 -0.843 RESID 21 (A): HA 3.615 3.615 4.086 -0.471 RESID 21 (A): CA 54.743 54.743 54.609 0.134 RESID 21 (A): CB 17.674 17.674 18.268 -0.594 RESID 21 (A): H 8.670 8.670 7.384 1.286 RESID 22 (A): N 117.186 117.186 121.956 -4.770 RESID 22 (A): HA 4.306 4.306 4.054 0.252 RESID 22 (A): CA 55.532 55.532 54.621 0.911 RESID 22 (A): CB 18.469 18.469 18.343 0.126 RESID 22 (A): H 7.869 7.869 8.618 -0.749 RESID 23 (L): N 118.476 118.476 118.209 0.267 RESID 23 (L): HA 4.089 4.089 4.023 0.066 RESID 23 (L): CA 58.127 58.127 57.421 0.706 RESID 23 (L): H 7.581 7.581 7.958 -0.377 RESID 24 (L): HA 4.312 4.312 4.215 0.097 RESID 24 (L): CA 55.700 55.700 55.192 0.508 RESID 25 (E): N 114.844 114.844 116.074 -1.230 RESID 25 (E): HA 4.084 4.084 3.979 0.105 RESID 25 (E): CA 58.233 58.233 57.356 0.877 RESID 25 (E): H 8.076 8.076 7.991 0.085 RESID 26 (V): N 109.651 109.651 111.385 -1.734 RESID 26 (V): HA 4.893 4.893 4.481 0.412 RESID 26 (V): CA 59.120 59.120 59.145 -0.025 RESID 26 (V): H 8.037 8.037 7.166 0.871 RESID 27 (S): N 114.367 114.367 117.399 -3.032 RESID 27 (S): CB 63.110 63.110 62.793 0.317 RESID 27 (S): H 8.694 8.694 8.728 -0.034 RESID 28 (R): N 115.247 115.247 121.361 -6.114 RESID 28 (R): HA 3.779 3.779 3.953 -0.174 RESID 28 (R): CA 60.683 60.683 58.441 2.242 RESID 28 (R): CB 29.889 29.889 29.087 0.802 RESID 28 (R): H 8.301 8.301 8.350 -0.049 RESID 29 (Q): N 117.269 117.269 116.980 0.289 RESID 29 (Q): HA 4.237 4.237 4.050 0.187 RESID 29 (Q): CA 60.013 60.013 59.093 0.920 RESID 29 (Q): CB 28.398 28.398 28.449 -0.051 RESID 29 (Q): H 8.882 8.882 8.687 0.195 RESID 30 (T): N 119.977 119.977 114.044 5.933 RESID 30 (T): HA 4.601 4.601 4.166 0.435 RESID 30 (T): CA 68.731 68.731 64.955 3.776 RESID 30 (T): CB 67.567 67.567 68.527 -0.960 RESID 30 (T): H 8.203 8.203 7.763 0.440 RESID 31 (I): N 118.714 118.714 118.786 -0.072 RESID 31 (I): HA 3.785 3.785 3.930 -0.145 RESID 31 (I): CA 62.155 62.155 63.787 -1.632 RESID 31 (I): CB 35.826 35.826 36.986 -1.159 RESID 31 (I): H 7.197 7.197 8.039 -0.842 RESID 32 (N): N 118.007 118.007 120.851 -2.844 RESID 32 (N): HA 4.346 4.346 4.598 -0.252 RESID 32 (N): CA 58.058 58.058 56.424 1.634 RESID 32 (N): CB 40.054 40.054 38.556 1.498 RESID 32 (N): H 8.730 8.730 8.512 0.218 RESID 33 (G): N 124.914 124.914 109.069 15.845 RESID 33 (G): H 8.713 8.713 7.842 0.871 RESID 34 (I): N 122.110 122.110 123.242 -1.132 RESID 34 (I): HA 4.351 4.351 3.840 0.511 RESID 34 (I): CA 65.443 65.443 63.306 2.138 RESID 34 (I): CB 39.186 39.186 37.186 2.000 RESID 34 (I): H 8.246 8.246 7.202 1.044 RESID 35 (E): N 120.672 120.672 120.047 0.625 RESID 35 (E): HA 4.327 4.327 4.044 0.283 RESID 35 (E): CA 60.689 60.689 59.732 0.957 RESID 35 (E): H 8.684 8.684 8.803 -0.119 RESID 36 (K): N 115.941 115.941 119.927 -3.986 RESID 36 (K): HA 4.612 4.612 4.034 0.578 RESID 36 (K): CA 56.301 56.301 60.014 -3.713 RESID 36 (K): H 8.152 8.152 8.489 -0.337 RESID 37 (N): N 114.474 114.474 116.606 -2.132 RESID 37 (N): HA 4.898 4.898 4.614 0.284 RESID 37 (N): CA 56.060 56.060 55.680 0.380 RESID 37 (N): CB 37.776 37.776 38.943 -1.167 RESID 37 (N): H 8.263 8.263 8.859 -0.596 RESID 38 (K): N 115.022 115.022 119.647 -4.625 RESID 38 (K): HA 4.480 4.480 4.262 0.218 RESID 38 (K): CA 56.844 56.844 56.642 0.202 RESID 38 (K): CB 34.031 34.031 32.845 1.186 RESID 38 (K): H 8.789 8.789 7.844 0.945 RESID 39 (Y): N 116.894 116.894 119.579 -2.685 RESID 39 (Y): HA 4.695 4.695 4.443 0.252 RESID 39 (Y): CA 56.323 56.323 58.541 -2.218 RESID 39 (Y): H 7.120 7.120 8.695 -1.575 RESID 40 (N): N 123.571 123.571 116.474 7.097 RESID 40 (N): H 8.925 8.925 8.556 0.369 RESID 41 (P): HA 3.855 3.855 4.501 -0.646 RESID 41 (P): CA 63.572 63.572 63.532 0.040 RESID 41 (P): CB 32.461 32.461 32.008 0.453 RESID 42 (S): N 125.757 125.757 119.793 5.964 RESID 42 (S): HA 4.596 4.596 4.456 0.140 RESID 42 (S): CA 58.235 58.235 58.614 -0.379 RESID 42 (S): H 8.113 8.113 9.369 -1.256 RESID 43 (L): N 120.595 120.595 127.226 -6.631 RESID 43 (L): HA 4.027 4.027 3.974 0.053 RESID 43 (L): CA 59.081 59.081 59.202 -0.121 RESID 43 (L): H 9.354 9.354 9.003 0.351 RESID 44 (Q): N 116.009 116.009 118.597 -2.588 RESID 44 (Q): HA 3.757 3.757 4.093 -0.336 RESID 44 (Q): CA 60.740 60.740 58.871 1.869 RESID 44 (Q): H 8.964 8.964 8.638 0.326 RESID 45 (L): N 119.443 119.443 120.684 -1.241 RESID 45 (L): HA 3.645 3.645 4.100 -0.455 RESID 45 (L): CA 54.699 54.699 57.595 -2.896 RESID 45 (L): H 8.167 8.167 7.685 0.482 RESID 46 (A): N 120.477 120.477 121.704 -1.227 RESID 46 (A): HA 4.029 4.029 4.050 -0.021 RESID 46 (A): CA 56.485 56.485 54.994 1.491 RESID 46 (A): CB 20.653 20.653 18.572 2.081 RESID 46 (A): H 8.559 8.559 8.775 -0.216 RESID 47 (L): N 116.564 116.564 120.153 -3.589 RESID 47 (L): HA 4.182 4.182 3.970 0.212 RESID 47 (L): CA 58.401 58.401 58.153 0.248 RESID 47 (L): H 8.787 8.787 8.831 -0.044 RESID 48 (K): N 121.007 121.007 117.793 3.214 RESID 48 (K): HA 3.720 3.720 4.057 -0.337 RESID 48 (K): CA 60.739 60.739 58.824 1.915 RESID 48 (K): H 8.106 8.106 8.237 -0.131 RESID 49 (I): N 120.417 120.417 117.948 2.469 RESID 49 (I): HA 3.674 3.674 4.025 -0.351 RESID 49 (I): CA 67.644 67.644 63.873 3.771 RESID 49 (I): H 8.831 8.831 7.402 1.429 RESID 50 (A): N 120.372 120.372 120.555 -0.183 RESID 50 (A): HA 4.096 4.096 3.958 0.138 RESID 50 (A): CA 56.212 56.212 54.503 1.709 RESID 50 (A): CB 18.830 18.830 19.095 -0.265 RESID 50 (A): H 8.235 8.235 8.338 -0.103 RESID 51 (Y): N 116.980 116.980 115.664 1.316 RESID 51 (Y): HA 4.355 4.355 3.890 0.465 RESID 51 (Y): CA 62.332 62.332 60.786 1.546 RESID 51 (Y): H 8.209 8.209 8.740 -0.531 RESID 52 (Y): N 118.569 118.569 120.229 -1.660 RESID 52 (Y): HA 4.323 4.323 4.223 0.100 RESID 52 (Y): CA 63.976 63.976 59.131 4.845 RESID 52 (Y): H 9.129 9.129 6.177 2.952 RESID 53 (L): N 115.377 115.377 118.000 -2.623 RESID 53 (L): HA 4.587 4.587 3.623 0.964 RESID 53 (L): CA 54.973 54.973 55.353 -0.380 RESID 53 (L): H 8.475 8.475 8.088 0.387 RESID 54 (N): N 122.061 122.061 113.348 8.713 RESID 54 (N): HA 4.522 4.522 3.898 0.624 RESID 54 (N): CA 54.568 54.568 53.794 0.774 RESID 54 (N): CB 38.485 38.485 37.794 0.691 RESID 54 (N): H 8.121 8.121 7.149 0.972 RESID 55 (T): N 114.942 114.942 113.523 1.419 RESID 55 (T): HA 5.060 5.060 4.467 0.593 RESID 55 (T): CA 61.017 61.017 60.098 0.919 RESID 55 (T): CB 75.522 75.522 70.831 4.691 RESID 55 (T): H 8.315 8.315 7.325 0.990 RESID 56 (P): HA 4.608 4.608 4.485 0.123 RESID 56 (P): CA 63.358 63.358 62.343 1.015 RESID 57 (L): HA 4.209 4.209 4.005 0.204 RESID 57 (L): CA 60.622 60.622 58.216 2.406 RESID 58 (E): N 123.065 123.065 118.722 4.343 RESID 58 (E): HA 4.912 4.912 4.032 0.880 RESID 58 (E): CA 59.525 59.525 59.201 0.324 RESID 58 (E): H 9.418 9.418 8.702 0.716 RESID 59 (D): N 117.640 117.640 118.796 -1.156 RESID 59 (D): HA 4.578 4.578 4.818 -0.240 RESID 59 (D): CA 56.980 56.980 56.710 0.270 RESID 59 (D): H 8.073 8.073 8.309 -0.236 RESID 60 (I): N 119.506 119.506 118.842 0.664 RESID 60 (I): H 8.276 8.276 7.288 0.988 RESID 61 (F): N 115.913 115.913 119.790 -3.877 RESID 61 (F): H 8.567 8.567 8.505 0.062 RESID 63 (W): N 125.522 125.522 120.088 5.434 RESID 63 (W): H 9.524 9.524 7.550 1.974 RESID 64 (Q): N 127.251 127.251 116.701 10.550 RESID 64 (Q): CB 31.573 31.573 31.078 0.495 RESID 64 (Q): H 8.048 8.048 8.404 -0.356 RESID 65 (P): HA 4.597 4.597 4.442 0.155 RESID 65 (P): CA 62.029 62.029 63.280 -1.251 N HA C CA CB H RESID 3 (I): ----- 0.563 ----- -1.403 2.202 ----- RESID 4 (N): 5.261 ----- ----- ----- ----- 0.761 RESID 6 (L): 0.135 -0.261 ----- 2.348 ----- 0.177 RESID 7 (K): -0.084 -0.085 ----- 1.926 0.619 -0.016 RESID 8 (L): -4.211 -0.072 ----- 0.858 0.974 0.126 RESID 9 (I): 0.156 0.190 ----- 0.638 1.248 -0.151 RESID 10 (R): 0.780 0.056 ----- 1.407 ----- 1.050 RESID 11 (E): -1.889 0.267 ----- 1.268 ----- 1.166 RESID 12 (K): 6.093 -0.016 ----- 2.746 0.293 0.833 RESID 13 (K): -4.436 0.021 ----- 0.220 -0.274 -0.140 RESID 14 (K): 0.697 0.125 ----- 0.854 ----- 0.143 RESID 15 (I): 4.650 0.122 ----- 0.587 ----- 0.246 RESID 16 (S): 2.916 0.237 ----- -0.955 ----- 0.976 RESID 17 (Q): -4.474 -0.190 ----- 3.517 ----- 0.664 RESID 18 (S): -2.154 ----- ----- ----- ----- 0.560 RESID 19 (E): 2.036 0.146 ----- 0.341 ----- -0.307 RESID 20 (L): 0.751 0.098 ----- 0.576 ----- 0.828 RESID 21 (A): -0.843 -0.471 ----- 0.134 -0.594 1.286 RESID 22 (A): -4.770 0.252 ----- 0.911 0.126 -0.749 RESID 23 (L): 0.267 0.066 ----- 0.706 ----- -0.377 RESID 24 (L): ----- 0.097 ----- 0.508 ----- ----- RESID 25 (E): -1.230 0.105 ----- 0.877 ----- 0.085 RESID 26 (V): -1.734 0.412 ----- -0.025 ----- 0.871 RESID 27 (S): -3.032 ----- ----- ----- 0.317 -0.034 RESID 28 (R): -6.114 -0.174 ----- 2.242 0.802 -0.049 RESID 29 (Q): 0.289 0.187 ----- 0.920 -0.051 0.195 RESID 30 (T): 5.933 0.435 ----- 3.776 -0.960 0.440 RESID 31 (I): -0.072 -0.145 ----- -1.632 -1.159 -0.842 RESID 32 (N): -2.844 -0.252 ----- 1.634 1.498 0.218 RESID 33 (G): 15.845 ----- ----- ----- ----- 0.871 RESID 34 (I): -1.132 0.511 ----- 2.138 2.000 1.044 RESID 35 (E): 0.625 0.283 ----- 0.957 ----- -0.119 RESID 36 (K): -3.986 0.578 ----- -3.713 ----- -0.337 RESID 37 (N): -2.132 0.284 ----- 0.380 -1.167 -0.596 RESID 38 (K): -4.625 0.218 ----- 0.202 1.186 0.945 RESID 39 (Y): -2.685 0.252 ----- -2.218 ----- -1.575 RESID 40 (N): 7.097 ----- ----- ----- ----- 0.369 RESID 41 (P): ----- -0.646 ----- 0.040 0.453 ----- RESID 42 (S): 5.964 0.140 ----- -0.379 ----- -1.256 RESID 43 (L): -6.631 0.053 ----- -0.121 ----- 0.351 RESID 44 (Q): -2.588 -0.336 ----- 1.869 ----- 0.326 RESID 45 (L): -1.241 -0.455 ----- -2.896 ----- 0.482 RESID 46 (A): -1.227 -0.021 ----- 1.491 2.081 -0.216 RESID 47 (L): -3.589 0.212 ----- 0.248 ----- -0.044 RESID 48 (K): 3.214 -0.337 ----- 1.915 ----- -0.131 RESID 49 (I): 2.469 -0.351 ----- 3.771 ----- 1.429 RESID 50 (A): -0.183 0.138 ----- 1.709 -0.265 -0.103 RESID 51 (Y): 1.316 0.465 ----- 1.546 ----- -0.531 RESID 52 (Y): -1.660 0.100 ----- 4.845 ----- 2.952 RESID 53 (L): -2.623 0.964 ----- -0.380 ----- 0.387 RESID 54 (N): 8.713 0.624 ----- 0.774 0.691 0.972 RESID 55 (T): 1.419 0.593 ----- 0.919 4.691 0.990 RESID 56 (P): ----- 0.123 ----- 1.015 ----- ----- RESID 57 (L): ----- 0.204 ----- 2.406 ----- ----- RESID 58 (E): 4.343 0.880 ----- 0.324 ----- 0.716 RESID 59 (D): -1.156 -0.240 ----- 0.270 ----- -0.236 RESID 60 (I): 0.664 ----- ----- ----- ----- 0.988 RESID 61 (F): -3.877 ----- ----- ----- ----- 0.062 RESID 63 (W): 5.434 ----- ----- ----- ----- 1.974 RESID 64 (Q): 10.550 ----- ----- ----- 0.495 -0.356 RESID 65 (P): ----- 0.155 ----- -1.251 ----- ----- DATA CS_STAT_INFO N RMS: 4.288 ppm Count: 56 Average Difference: -0.416 +/- 4.306 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 52 Average Difference: -0.117 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.763 ppm Count: 52 Average Difference: -0.785 +/- 1.594 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 24 Average Difference: -0.703 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.825 ppm Count: 56 Average Difference: -0.327 +/- 0.765 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 120.868 1.998 RESID 2 (I): CB 39.823 39.823 35.135 4.688 RESID 2 (I): H 9.234 9.234 8.276 0.958 RESID 3 (I): HA 4.480 4.480 4.194 0.286 RESID 3 (I): CA 60.663 60.663 59.394 1.269 RESID 3 (I): CB 39.555 39.555 40.018 -0.463 RESID 4 (N): N 124.006 124.006 118.832 5.174 RESID 4 (N): H 9.158 9.158 8.500 0.658 RESID 6 (L): N 120.561 120.561 124.635 -4.074 RESID 6 (L): HA 3.779 3.779 3.963 -0.184 RESID 6 (L): CA 60.599 60.599 58.587 2.012 RESID 6 (L): H 8.637 8.637 8.470 0.167 RESID 7 (K): N 118.177 118.177 117.081 1.096 RESID 7 (K): HA 3.971 3.971 3.981 -0.010 RESID 7 (K): CA 61.320 61.320 59.096 2.224 RESID 7 (K): CB 32.434 32.434 31.511 0.923 RESID 7 (K): H 9.010 9.010 8.306 0.704 RESID 8 (L): N 116.280 116.280 120.376 -4.096 RESID 8 (L): HA 4.162 4.162 4.098 0.064 RESID 8 (L): CA 58.290 58.290 57.252 1.038 RESID 8 (L): CB 42.759 42.759 41.774 0.985 RESID 8 (L): H 7.762 7.762 7.244 0.518 RESID 9 (I): N 119.178 119.178 117.651 1.527 RESID 9 (I): HA 3.864 3.864 3.679 0.185 RESID 9 (I): CA 63.901 63.901 63.422 0.479 RESID 9 (I): CB 37.684 37.684 36.136 1.548 RESID 9 (I): H 8.277 8.277 8.528 -0.251 RESID 10 (R): N 120.083 120.083 118.983 1.100 RESID 10 (R): HA 3.878 3.878 3.953 -0.075 RESID 10 (R): CA 61.826 61.826 60.428 1.397 RESID 10 (R): H 9.313 9.313 7.581 1.732 RESID 11 (E): N 115.851 115.851 119.514 -3.663 RESID 11 (E): HA 4.239 4.239 4.156 0.083 RESID 11 (E): CA 60.286 60.286 58.947 1.339 RESID 11 (E): H 8.760 8.760 8.103 0.657 RESID 12 (K): N 122.969 122.969 120.810 2.159 RESID 12 (K): HA 4.261 4.261 4.001 0.260 RESID 12 (K): CA 60.217 60.217 59.145 1.072 RESID 12 (K): CB 32.898 32.898 32.584 0.313 RESID 12 (K): H 8.300 8.300 8.131 0.169 RESID 13 (K): N 116.249 116.249 116.946 -0.697 RESID 13 (K): HA 4.313 4.313 4.275 0.038 RESID 13 (K): CA 55.846 55.846 55.744 0.102 RESID 13 (K): CB 31.753 31.753 32.529 -0.776 RESID 13 (K): H 7.807 7.807 8.088 -0.281 RESID 14 (K): N 115.342 115.342 115.333 0.009 RESID 14 (K): HA 4.083 4.083 3.980 0.103 RESID 14 (K): CA 58.054 58.054 57.841 0.213 RESID 14 (K): H 8.128 8.128 8.108 0.020 RESID 15 (I): N 118.385 118.385 114.380 4.005 RESID 15 (I): HA 4.606 4.606 4.561 0.045 RESID 15 (I): CA 59.803 59.803 59.051 0.752 RESID 15 (I): H 7.601 7.601 8.227 -0.626 RESID 16 (S): N 125.109 125.109 120.971 4.138 RESID 16 (S): HA 4.582 4.582 4.536 0.046 RESID 16 (S): CA 57.628 57.628 57.016 0.612 RESID 16 (S): H 9.528 9.528 8.200 1.328 RESID 17 (Q): N 120.159 120.159 122.863 -2.704 RESID 17 (Q): HA 3.883 3.883 4.024 -0.141 RESID 17 (Q): CA 62.611 62.611 59.928 2.683 RESID 17 (Q): H 9.587 9.587 8.979 0.608 RESID 18 (S): N 113.031 113.031 114.216 -1.185 RESID 18 (S): H 9.072 9.072 8.553 0.519 RESID 19 (E): N 124.022 124.022 119.878 4.144 RESID 19 (E): HA 4.217 4.217 4.139 0.078 RESID 19 (E): CA 59.697 59.697 58.563 1.134 RESID 19 (E): H 8.409 8.409 8.498 -0.089 RESID 20 (L): N 119.979 119.979 122.984 -3.005 RESID 20 (L): HA 4.116 4.116 3.889 0.227 RESID 20 (L): CA 58.395 58.395 57.286 1.109 RESID 20 (L): H 8.381 8.381 7.883 0.498 RESID 21 (A): N 119.822 119.822 120.710 -0.888 RESID 21 (A): HA 3.615 3.615 3.961 -0.346 RESID 21 (A): CA 54.743 54.743 54.598 0.145 RESID 21 (A): CB 17.674 17.674 18.033 -0.359 RESID 21 (A): H 8.670 8.670 8.903 -0.233 RESID 22 (A): N 117.186 117.186 120.716 -3.530 RESID 22 (A): HA 4.306 4.306 4.047 0.259 RESID 22 (A): CA 55.532 55.532 54.258 1.274 RESID 22 (A): CB 18.469 18.469 18.318 0.151 RESID 22 (A): H 7.869 7.869 7.349 0.520 RESID 23 (L): N 118.476 118.476 117.247 1.229 RESID 23 (L): HA 4.089 4.089 4.046 0.043 RESID 23 (L): CA 58.127 58.127 56.723 1.404 RESID 23 (L): H 7.581 7.581 7.704 -0.123 RESID 24 (L): HA 4.312 4.312 4.249 0.063 RESID 24 (L): CA 55.700 55.700 55.407 0.293 RESID 25 (E): N 114.844 114.844 115.691 -0.847 RESID 25 (E): HA 4.084 4.084 4.052 0.032 RESID 25 (E): CA 58.233 58.233 57.587 0.647 RESID 25 (E): H 8.076 8.076 7.928 0.148 RESID 26 (V): N 109.651 109.651 112.298 -2.647 RESID 26 (V): HA 4.893 4.893 4.550 0.343 RESID 26 (V): CA 59.120 59.120 59.509 -0.389 RESID 26 (V): H 8.037 8.037 7.108 0.929 RESID 27 (S): N 114.367 114.367 117.420 -3.053 RESID 27 (S): CB 63.110 63.110 62.988 0.122 RESID 27 (S): H 8.694 8.694 8.783 -0.089 RESID 28 (R): N 115.247 115.247 122.400 -7.153 RESID 28 (R): HA 3.779 3.779 4.062 -0.283 RESID 28 (R): CA 60.683 60.683 58.647 2.037 RESID 28 (R): CB 29.889 29.889 29.189 0.699 RESID 28 (R): H 8.301 8.301 8.193 0.108 RESID 29 (Q): N 117.269 117.269 118.375 -1.106 RESID 29 (Q): HA 4.237 4.237 4.044 0.193 RESID 29 (Q): CA 60.013 60.013 59.078 0.935 RESID 29 (Q): CB 28.398 28.398 28.664 -0.266 RESID 29 (Q): H 8.882 8.882 8.086 0.796 RESID 30 (T): N 119.977 119.977 113.517 6.460 RESID 30 (T): HA 4.601 4.601 4.237 0.364 RESID 30 (T): CA 68.731 68.731 65.295 3.436 RESID 30 (T): CB 67.567 67.567 68.998 -1.431 RESID 30 (T): H 8.203 8.203 7.893 0.310 RESID 31 (I): N 118.714 118.714 118.283 0.431 RESID 31 (I): HA 3.785 3.785 3.970 -0.185 RESID 31 (I): CA 62.155 62.155 63.883 -1.728 RESID 31 (I): CB 35.826 35.826 37.645 -1.819 RESID 31 (I): H 7.197 7.197 8.340 -1.143 RESID 32 (N): N 118.007 118.007 120.609 -2.602 RESID 32 (N): HA 4.346 4.346 4.652 -0.306 RESID 32 (N): CA 58.058 58.058 56.893 1.165 RESID 32 (N): CB 40.054 40.054 38.519 1.535 RESID 32 (N): H 8.730 8.730 8.226 0.504 RESID 33 (G): N 124.914 124.914 108.621 16.293 RESID 33 (G): H 8.713 8.713 8.127 0.586 RESID 34 (I): N 122.110 122.110 122.861 -0.751 RESID 34 (I): HA 4.351 4.351 3.817 0.534 RESID 34 (I): CA 65.443 65.443 63.627 1.816 RESID 34 (I): CB 39.186 39.186 37.712 1.474 RESID 34 (I): H 8.246 8.246 7.196 1.050 RESID 35 (E): N 120.672 120.672 120.297 0.375 RESID 35 (E): HA 4.327 4.327 3.437 0.890 RESID 35 (E): CA 60.689 60.689 59.889 0.800 RESID 35 (E): H 8.684 8.684 8.619 0.065 RESID 36 (K): N 115.941 115.941 118.736 -2.795 RESID 36 (K): HA 4.612 4.612 4.312 0.300 RESID 36 (K): CA 56.301 56.301 58.718 -2.417 RESID 36 (K): H 8.152 8.152 8.715 -0.563 RESID 37 (N): N 114.474 114.474 117.936 -3.462 RESID 37 (N): HA 4.898 4.898 4.426 0.472 RESID 37 (N): CA 56.060 56.060 55.862 0.198 RESID 37 (N): CB 37.776 37.776 38.589 -0.813 RESID 37 (N): H 8.263 8.263 7.803 0.460 RESID 38 (K): N 115.022 115.022 117.730 -2.708 RESID 38 (K): HA 4.480 4.480 4.201 0.279 RESID 38 (K): CA 56.844 56.844 58.004 -1.160 RESID 38 (K): CB 34.031 34.031 33.971 0.060 RESID 38 (K): H 8.789 8.789 7.555 1.234 RESID 39 (Y): N 116.894 116.894 116.078 0.816 RESID 39 (Y): HA 4.695 4.695 4.731 -0.036 RESID 39 (Y): CA 56.323 56.323 54.823 1.500 RESID 39 (Y): H 7.120 7.120 7.350 -0.230 RESID 40 (N): N 123.571 123.571 118.423 5.148 RESID 40 (N): H 8.925 8.925 8.634 0.291 RESID 41 (P): HA 3.855 3.855 4.557 -0.702 RESID 41 (P): CA 63.572 63.572 63.182 0.390 RESID 41 (P): CB 32.461 32.461 32.173 0.288 RESID 42 (S): N 125.757 125.757 118.389 7.368 RESID 42 (S): HA 4.596 4.596 4.277 0.319 RESID 42 (S): CA 58.235 58.235 58.552 -0.317 RESID 42 (S): H 8.113 8.113 8.543 -0.430 RESID 43 (L): N 120.595 120.595 126.201 -5.606 RESID 43 (L): HA 4.027 4.027 3.977 0.050 RESID 43 (L): CA 59.081 59.081 58.892 0.189 RESID 43 (L): H 9.354 9.354 8.834 0.520 RESID 44 (Q): N 116.009 116.009 118.724 -2.715 RESID 44 (Q): HA 3.757 3.757 4.210 -0.453 RESID 44 (Q): CA 60.740 60.740 58.476 2.264 RESID 44 (Q): H 8.964 8.964 8.690 0.274 RESID 45 (L): N 119.443 119.443 120.421 -0.978 RESID 45 (L): HA 3.645 3.645 4.113 -0.468 RESID 45 (L): CA 54.699 54.699 57.524 -2.825 RESID 45 (L): H 8.167 8.167 7.878 0.289 RESID 46 (A): N 120.477 120.477 121.699 -1.222 RESID 46 (A): HA 4.029 4.029 3.979 0.050 RESID 46 (A): CA 56.485 56.485 54.976 1.509 RESID 46 (A): CB 20.653 20.653 18.529 2.124 RESID 46 (A): H 8.559 8.559 8.672 -0.113 RESID 47 (L): N 116.564 116.564 119.832 -3.268 RESID 47 (L): HA 4.182 4.182 4.021 0.161 RESID 47 (L): CA 58.401 58.401 57.937 0.464 RESID 47 (L): H 8.787 8.787 8.800 -0.013 RESID 48 (K): N 121.007 121.007 118.399 2.608 RESID 48 (K): HA 3.720 3.720 4.125 -0.405 RESID 48 (K): CA 60.739 60.739 59.969 0.770 RESID 48 (K): H 8.106 8.106 7.860 0.246 RESID 49 (I): N 120.417 120.417 114.535 5.882 RESID 49 (I): HA 3.674 3.674 4.233 -0.559 RESID 49 (I): CA 67.644 67.644 63.376 4.268 RESID 49 (I): H 8.831 8.831 7.403 1.428 RESID 50 (A): N 120.372 120.372 125.296 -4.924 RESID 50 (A): HA 4.096 4.096 3.968 0.128 RESID 50 (A): CA 56.212 56.212 54.991 1.221 RESID 50 (A): CB 18.830 18.830 17.936 0.894 RESID 50 (A): H 8.235 8.235 8.572 -0.337 RESID 51 (Y): N 116.980 116.980 116.249 0.731 RESID 51 (Y): HA 4.355 4.355 4.158 0.197 RESID 51 (Y): CA 62.332 62.332 62.022 0.310 RESID 51 (Y): H 8.209 8.209 7.685 0.524 RESID 52 (Y): N 118.569 118.569 118.263 0.306 RESID 52 (Y): HA 4.323 4.323 4.317 0.006 RESID 52 (Y): CA 63.976 63.976 60.389 3.587 RESID 52 (Y): H 9.129 9.129 7.835 1.294 RESID 53 (L): N 115.377 115.377 120.121 -4.744 RESID 53 (L): HA 4.587 4.587 4.305 0.282 RESID 53 (L): CA 54.973 54.973 54.633 0.340 RESID 53 (L): H 8.475 8.475 8.979 -0.504 RESID 54 (N): N 122.061 122.061 124.094 -2.033 RESID 54 (N): HA 4.522 4.522 4.574 -0.052 RESID 54 (N): CA 54.568 54.568 53.828 0.740 RESID 54 (N): CB 38.485 38.485 37.713 0.772 RESID 54 (N): H 8.121 8.121 8.040 0.081 RESID 55 (T): N 114.942 114.942 119.493 -4.551 RESID 55 (T): HA 5.060 5.060 4.484 0.576 RESID 55 (T): CA 61.017 61.017 60.233 0.784 RESID 55 (T): CB 75.522 75.522 71.022 4.500 RESID 55 (T): H 8.315 8.315 8.022 0.293 RESID 56 (P): HA 4.608 4.608 4.528 0.080 RESID 56 (P): CA 63.358 63.358 63.006 0.352 RESID 57 (L): HA 4.209 4.209 4.413 -0.204 RESID 57 (L): CA 60.622 60.622 55.296 5.326 RESID 58 (E): N 123.065 123.065 120.801 2.264 RESID 58 (E): HA 4.912 4.912 4.118 0.794 RESID 58 (E): CA 59.525 59.525 59.803 -0.279 RESID 58 (E): H 9.418 9.418 8.818 0.600 RESID 59 (D): N 117.640 117.640 116.970 0.670 RESID 59 (D): HA 4.578 4.578 4.502 0.076 RESID 59 (D): CA 56.980 56.980 56.234 0.746 RESID 59 (D): H 8.073 8.073 8.560 -0.487 RESID 60 (I): N 119.506 119.506 118.031 1.475 RESID 60 (I): H 8.276 8.276 7.354 0.922 RESID 61 (F): N 115.913 115.913 119.414 -3.501 RESID 61 (F): H 8.567 8.567 8.673 -0.106 RESID 63 (W): N 125.522 125.522 120.090 5.432 RESID 63 (W): H 9.524 9.524 8.136 1.388 RESID 64 (Q): N 127.251 127.251 119.935 7.316 RESID 64 (Q): CB 31.573 31.573 27.499 4.074 RESID 64 (Q): H 8.048 8.048 6.770 1.278 RESID 65 (P): HA 4.597 4.597 4.238 0.359 RESID 65 (P): CA 62.029 62.029 64.820 -2.791 N HA C CA CB H RESID 3 (I): ----- 0.286 ----- 1.269 -0.463 ----- RESID 4 (N): 5.174 ----- ----- ----- ----- 0.658 RESID 6 (L): -4.074 -0.184 ----- 2.012 ----- 0.167 RESID 7 (K): 1.096 -0.010 ----- 2.224 0.923 0.704 RESID 8 (L): -4.096 0.064 ----- 1.038 0.985 0.518 RESID 9 (I): 1.527 0.185 ----- 0.479 1.548 -0.251 RESID 10 (R): 1.100 -0.075 ----- 1.397 ----- 1.732 RESID 11 (E): -3.663 0.083 ----- 1.339 ----- 0.657 RESID 12 (K): 2.159 0.260 ----- 1.072 0.313 0.169 RESID 13 (K): -0.697 0.038 ----- 0.102 -0.776 -0.281 RESID 14 (K): 0.009 0.103 ----- 0.213 ----- 0.020 RESID 15 (I): 4.005 0.045 ----- 0.752 ----- -0.626 RESID 16 (S): 4.138 0.046 ----- 0.612 ----- 1.328 RESID 17 (Q): -2.704 -0.141 ----- 2.683 ----- 0.608 RESID 18 (S): -1.185 ----- ----- ----- ----- 0.519 RESID 19 (E): 4.144 0.078 ----- 1.134 ----- -0.089 RESID 20 (L): -3.005 0.227 ----- 1.109 ----- 0.498 RESID 21 (A): -0.888 -0.346 ----- 0.145 -0.359 -0.233 RESID 22 (A): -3.530 0.259 ----- 1.274 0.151 0.520 RESID 23 (L): 1.229 0.043 ----- 1.404 ----- -0.123 RESID 24 (L): ----- 0.063 ----- 0.293 ----- ----- RESID 25 (E): -0.847 0.032 ----- 0.647 ----- 0.148 RESID 26 (V): -2.647 0.343 ----- -0.389 ----- 0.929 RESID 27 (S): -3.053 ----- ----- ----- 0.122 -0.089 RESID 28 (R): -7.153 -0.283 ----- 2.037 0.699 0.108 RESID 29 (Q): -1.106 0.193 ----- 0.935 -0.266 0.796 RESID 30 (T): 6.460 0.364 ----- 3.436 -1.431 0.310 RESID 31 (I): 0.431 -0.185 ----- -1.728 -1.819 -1.143 RESID 32 (N): -2.602 -0.306 ----- 1.165 1.535 0.504 RESID 33 (G): 16.293 ----- ----- ----- ----- 0.586 RESID 34 (I): -0.751 0.534 ----- 1.816 1.474 1.050 RESID 35 (E): 0.375 0.890 ----- 0.800 ----- 0.065 RESID 36 (K): -2.795 0.300 ----- -2.417 ----- -0.563 RESID 37 (N): -3.462 0.472 ----- 0.198 -0.813 0.460 RESID 38 (K): -2.708 0.279 ----- -1.160 0.060 1.234 RESID 39 (Y): 0.816 -0.036 ----- 1.500 ----- -0.230 RESID 40 (N): 5.148 ----- ----- ----- ----- 0.291 RESID 41 (P): ----- -0.702 ----- 0.390 0.288 ----- RESID 42 (S): 7.368 0.319 ----- -0.317 ----- -0.430 RESID 43 (L): -5.606 0.050 ----- 0.189 ----- 0.520 RESID 44 (Q): -2.715 -0.453 ----- 2.264 ----- 0.274 RESID 45 (L): -0.978 -0.468 ----- -2.825 ----- 0.289 RESID 46 (A): -1.222 0.050 ----- 1.509 2.124 -0.113 RESID 47 (L): -3.268 0.161 ----- 0.464 ----- -0.013 RESID 48 (K): 2.608 -0.405 ----- 0.770 ----- 0.246 RESID 49 (I): 5.882 -0.559 ----- 4.268 ----- 1.428 RESID 50 (A): -4.924 0.128 ----- 1.221 0.894 -0.337 RESID 51 (Y): 0.731 0.197 ----- 0.310 ----- 0.524 RESID 52 (Y): 0.306 0.006 ----- 3.587 ----- 1.294 RESID 53 (L): -4.744 0.282 ----- 0.340 ----- -0.504 RESID 54 (N): -2.033 -0.052 ----- 0.740 0.772 0.081 RESID 55 (T): -4.551 0.576 ----- 0.784 4.500 0.293 RESID 56 (P): ----- 0.080 ----- 0.352 ----- ----- RESID 57 (L): ----- -0.204 ----- 5.326 ----- ----- RESID 58 (E): 2.264 0.794 ----- -0.279 ----- 0.600 RESID 59 (D): 0.670 0.076 ----- 0.746 ----- -0.487 RESID 60 (I): 1.475 ----- ----- ----- ----- 0.922 RESID 61 (F): -3.501 ----- ----- ----- ----- -0.106 RESID 63 (W): 5.432 ----- ----- ----- ----- 1.388 RESID 64 (Q): 7.316 ----- ----- ----- 4.074 1.278 RESID 65 (P): ----- 0.359 ----- -2.791 ----- ----- DATA CS_STAT_INFO N RMS: 4.079 ppm Count: 56 Average Difference: -0.101 +/- 4.115 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 52 Average Difference: -0.074 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.719 ppm Count: 52 Average Difference: -0.855 +/- 1.506 ppm DATA CS_STAT_INFO CB RMS: 1.840 ppm Count: 24 Average Difference: -0.801 +/- 1.692 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 56 Average Difference: -0.340 +/- 0.598 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 119.480 3.386 RESID 2 (I): CB 39.823 39.823 37.535 2.288 RESID 2 (I): H 9.234 9.234 8.124 1.110 RESID 3 (I): HA 4.480 4.480 4.177 0.303 RESID 3 (I): CA 60.663 60.663 61.611 -0.948 RESID 3 (I): CB 39.555 39.555 35.531 4.024 RESID 4 (N): N 124.006 124.006 118.991 5.015 RESID 4 (N): H 9.158 9.158 9.189 -0.031 RESID 6 (L): N 120.561 120.561 121.314 -0.753 RESID 6 (L): HA 3.779 3.779 4.071 -0.292 RESID 6 (L): CA 60.599 60.599 57.748 2.852 RESID 6 (L): H 8.637 8.637 8.788 -0.151 RESID 7 (K): N 118.177 118.177 119.167 -0.990 RESID 7 (K): HA 3.971 3.971 3.994 -0.023 RESID 7 (K): CA 61.320 61.320 59.633 1.687 RESID 7 (K): CB 32.434 32.434 32.030 0.404 RESID 7 (K): H 9.010 9.010 9.299 -0.289 RESID 8 (L): N 116.280 116.280 119.456 -3.176 RESID 8 (L): HA 4.162 4.162 4.126 0.036 RESID 8 (L): CA 58.290 58.290 57.290 1.000 RESID 8 (L): CB 42.759 42.759 41.869 0.890 RESID 8 (L): H 7.762 7.762 7.609 0.153 RESID 9 (I): N 119.178 119.178 118.939 0.239 RESID 9 (I): HA 3.864 3.864 3.694 0.170 RESID 9 (I): CA 63.901 63.901 63.333 0.568 RESID 9 (I): CB 37.684 37.684 36.696 0.988 RESID 9 (I): H 8.277 8.277 7.545 0.732 RESID 10 (R): N 120.083 120.083 119.187 0.896 RESID 10 (R): HA 3.878 3.878 3.894 -0.016 RESID 10 (R): CA 61.826 61.826 60.126 1.700 RESID 10 (R): H 9.313 9.313 7.750 1.563 RESID 11 (E): N 115.851 115.851 118.253 -2.402 RESID 11 (E): HA 4.239 4.239 4.051 0.188 RESID 11 (E): CA 60.286 60.286 59.271 1.015 RESID 11 (E): H 8.760 8.760 8.273 0.487 RESID 12 (K): N 122.969 122.969 120.963 2.006 RESID 12 (K): HA 4.261 4.261 4.101 0.160 RESID 12 (K): CA 60.217 60.217 58.772 1.445 RESID 12 (K): CB 32.898 32.898 32.288 0.610 RESID 12 (K): H 8.300 8.300 7.356 0.944 RESID 13 (K): N 116.249 116.249 117.691 -1.442 RESID 13 (K): HA 4.313 4.313 4.249 0.064 RESID 13 (K): CA 55.846 55.846 55.633 0.213 RESID 13 (K): CB 31.753 31.753 32.711 -0.958 RESID 13 (K): H 7.807 7.807 7.680 0.127 RESID 14 (K): N 115.342 115.342 116.328 -0.986 RESID 14 (K): HA 4.083 4.083 4.000 0.083 RESID 14 (K): CA 58.054 58.054 57.544 0.510 RESID 14 (K): H 8.128 8.128 7.958 0.170 RESID 15 (I): N 118.385 118.385 112.996 5.389 RESID 15 (I): HA 4.606 4.606 4.892 -0.286 RESID 15 (I): CA 59.803 59.803 59.363 0.440 RESID 15 (I): H 7.601 7.601 8.243 -0.642 RESID 16 (S): N 125.109 125.109 119.975 5.134 RESID 16 (S): HA 4.582 4.582 4.455 0.127 RESID 16 (S): CA 57.628 57.628 57.908 -0.280 RESID 16 (S): H 9.528 9.528 9.783 -0.255 RESID 17 (Q): N 120.159 120.159 125.564 -5.405 RESID 17 (Q): HA 3.883 3.883 4.043 -0.160 RESID 17 (Q): CA 62.611 62.611 59.902 2.709 RESID 17 (Q): H 9.587 9.587 9.016 0.571 RESID 18 (S): N 113.031 113.031 114.530 -1.499 RESID 18 (S): H 9.072 9.072 7.761 1.311 RESID 19 (E): N 124.022 124.022 123.589 0.433 RESID 19 (E): HA 4.217 4.217 4.073 0.144 RESID 19 (E): CA 59.697 59.697 58.999 0.698 RESID 19 (E): H 8.409 8.409 8.069 0.340 RESID 20 (L): N 119.979 119.979 120.044 -0.065 RESID 20 (L): HA 4.116 4.116 4.019 0.097 RESID 20 (L): CA 58.395 58.395 57.702 0.693 RESID 20 (L): H 8.381 8.381 8.586 -0.205 RESID 21 (A): N 119.822 119.822 122.494 -2.672 RESID 21 (A): HA 3.615 3.615 3.998 -0.383 RESID 21 (A): CA 54.743 54.743 54.882 -0.139 RESID 21 (A): CB 17.674 17.674 18.122 -0.448 RESID 21 (A): H 8.670 8.670 8.556 0.114 RESID 22 (A): N 117.186 117.186 121.005 -3.819 RESID 22 (A): HA 4.306 4.306 4.020 0.286 RESID 22 (A): CA 55.532 55.532 54.335 1.197 RESID 22 (A): CB 18.469 18.469 18.503 -0.034 RESID 22 (A): H 7.869 7.869 8.531 -0.662 RESID 23 (L): N 118.476 118.476 118.255 0.221 RESID 23 (L): HA 4.089 4.089 3.963 0.126 RESID 23 (L): CA 58.127 58.127 57.416 0.711 RESID 23 (L): H 7.581 7.581 8.150 -0.569 RESID 24 (L): HA 4.312 4.312 4.216 0.096 RESID 24 (L): CA 55.700 55.700 55.252 0.448 RESID 25 (E): N 114.844 114.844 116.016 -1.172 RESID 25 (E): HA 4.084 4.084 4.020 0.064 RESID 25 (E): CA 58.233 58.233 57.394 0.839 RESID 25 (E): H 8.076 8.076 7.806 0.270 RESID 26 (V): N 109.651 109.651 112.183 -2.532 RESID 26 (V): HA 4.893 4.893 4.485 0.408 RESID 26 (V): CA 59.120 59.120 59.630 -0.510 RESID 26 (V): H 8.037 8.037 7.163 0.874 RESID 27 (S): N 114.367 114.367 117.569 -3.202 RESID 27 (S): CB 63.110 63.110 62.861 0.249 RESID 27 (S): H 8.694 8.694 8.597 0.097 RESID 28 (R): N 115.247 115.247 122.915 -7.668 RESID 28 (R): HA 3.779 3.779 3.977 -0.198 RESID 28 (R): CA 60.683 60.683 58.892 1.792 RESID 28 (R): CB 29.889 29.889 29.533 0.356 RESID 28 (R): H 8.301 8.301 8.352 -0.051 RESID 29 (Q): N 117.269 117.269 117.644 -0.375 RESID 29 (Q): HA 4.237 4.237 4.035 0.202 RESID 29 (Q): CA 60.013 60.013 58.693 1.320 RESID 29 (Q): CB 28.398 28.398 28.356 0.042 RESID 29 (Q): H 8.882 8.882 7.702 1.180 RESID 30 (T): N 119.977 119.977 112.416 7.561 RESID 30 (T): HA 4.601 4.601 4.143 0.458 RESID 30 (T): CA 68.731 68.731 65.328 3.403 RESID 30 (T): CB 67.567 67.567 68.784 -1.217 RESID 30 (T): H 8.203 8.203 8.446 -0.243 RESID 31 (I): N 118.714 118.714 118.491 0.223 RESID 31 (I): HA 3.785 3.785 4.018 -0.233 RESID 31 (I): CA 62.155 62.155 63.177 -1.022 RESID 31 (I): CB 35.826 35.826 37.447 -1.621 RESID 31 (I): H 7.197 7.197 7.504 -0.307 RESID 32 (N): N 118.007 118.007 121.152 -3.145 RESID 32 (N): HA 4.346 4.346 4.547 -0.201 RESID 32 (N): CA 58.058 58.058 56.808 1.250 RESID 32 (N): CB 40.054 40.054 38.578 1.476 RESID 32 (N): H 8.730 8.730 8.799 -0.069 RESID 33 (G): N 124.914 124.914 108.037 16.877 RESID 33 (G): H 8.713 8.713 7.630 1.083 RESID 34 (I): N 122.110 122.110 123.145 -1.035 RESID 34 (I): HA 4.351 4.351 3.491 0.860 RESID 34 (I): CA 65.443 65.443 64.770 0.673 RESID 34 (I): CB 39.186 39.186 37.667 1.519 RESID 34 (I): H 8.246 8.246 7.268 0.978 RESID 35 (E): N 120.672 120.672 117.893 2.779 RESID 35 (E): HA 4.327 4.327 4.062 0.265 RESID 35 (E): CA 60.689 60.689 59.511 1.178 RESID 35 (E): H 8.684 8.684 8.771 -0.087 RESID 36 (K): N 115.941 115.941 116.469 -0.528 RESID 36 (K): HA 4.612 4.612 4.445 0.167 RESID 36 (K): CA 56.301 56.301 58.070 -1.769 RESID 36 (K): H 8.152 8.152 7.666 0.486 RESID 37 (N): N 114.474 114.474 119.246 -4.772 RESID 37 (N): HA 4.898 4.898 4.501 0.397 RESID 37 (N): CA 56.060 56.060 55.885 0.175 RESID 37 (N): CB 37.776 37.776 38.582 -0.806 RESID 37 (N): H 8.263 8.263 8.890 -0.627 RESID 38 (K): N 115.022 115.022 117.831 -2.809 RESID 38 (K): HA 4.480 4.480 4.197 0.283 RESID 38 (K): CA 56.844 56.844 57.587 -0.743 RESID 38 (K): CB 34.031 34.031 33.841 0.190 RESID 38 (K): H 8.789 8.789 7.672 1.117 RESID 39 (Y): N 116.894 116.894 116.634 0.260 RESID 39 (Y): HA 4.695 4.695 4.741 -0.046 RESID 39 (Y): CA 56.323 56.323 55.239 1.085 RESID 39 (Y): H 7.120 7.120 7.990 -0.870 RESID 40 (N): N 123.571 123.571 117.428 6.143 RESID 40 (N): H 8.925 8.925 8.589 0.336 RESID 41 (P): HA 3.855 3.855 4.453 -0.598 RESID 41 (P): CA 63.572 63.572 63.602 -0.030 RESID 41 (P): CB 32.461 32.461 31.943 0.518 RESID 42 (S): N 125.757 125.757 120.329 5.428 RESID 42 (S): HA 4.596 4.596 4.369 0.227 RESID 42 (S): CA 58.235 58.235 59.139 -0.904 RESID 42 (S): H 8.113 8.113 9.442 -1.329 RESID 43 (L): N 120.595 120.595 127.916 -7.321 RESID 43 (L): HA 4.027 4.027 3.972 0.055 RESID 43 (L): CA 59.081 59.081 59.430 -0.349 RESID 43 (L): H 9.354 9.354 8.954 0.400 RESID 44 (Q): N 116.009 116.009 118.195 -2.186 RESID 44 (Q): HA 3.757 3.757 4.072 -0.315 RESID 44 (Q): CA 60.740 60.740 59.356 1.384 RESID 44 (Q): H 8.964 8.964 8.486 0.478 RESID 45 (L): N 119.443 119.443 119.211 0.232 RESID 45 (L): HA 3.645 3.645 4.111 -0.466 RESID 45 (L): CA 54.699 54.699 57.459 -2.760 RESID 45 (L): H 8.167 8.167 7.775 0.392 RESID 46 (A): N 120.477 120.477 121.245 -0.768 RESID 46 (A): HA 4.029 4.029 4.017 0.012 RESID 46 (A): CA 56.485 56.485 54.763 1.722 RESID 46 (A): CB 20.653 20.653 18.743 1.910 RESID 46 (A): H 8.559 8.559 8.448 0.111 RESID 47 (L): N 116.564 116.564 119.715 -3.151 RESID 47 (L): HA 4.182 4.182 3.964 0.218 RESID 47 (L): CA 58.401 58.401 58.162 0.239 RESID 47 (L): H 8.787 8.787 8.979 -0.193 RESID 48 (K): N 121.007 121.007 116.833 4.174 RESID 48 (K): HA 3.720 3.720 4.141 -0.421 RESID 48 (K): CA 60.739 60.739 59.126 1.613 RESID 48 (K): H 8.106 8.106 7.825 0.281 RESID 49 (I): N 120.417 120.417 120.591 -0.174 RESID 49 (I): HA 3.674 3.674 4.029 -0.355 RESID 49 (I): CA 67.644 67.644 61.675 5.968 RESID 49 (I): H 8.831 8.831 7.715 1.116 RESID 50 (A): N 120.372 120.372 122.398 -2.026 RESID 50 (A): HA 4.096 4.096 3.887 0.209 RESID 50 (A): CA 56.212 56.212 54.902 1.310 RESID 50 (A): CB 18.830 18.830 17.580 1.250 RESID 50 (A): H 8.235 8.235 8.525 -0.290 RESID 51 (Y): N 116.980 116.980 115.963 1.017 RESID 51 (Y): HA 4.355 4.355 4.156 0.199 RESID 51 (Y): CA 62.332 62.332 60.169 2.163 RESID 51 (Y): H 8.209 8.209 7.315 0.894 RESID 52 (Y): N 118.569 118.569 119.483 -0.914 RESID 52 (Y): HA 4.323 4.323 4.061 0.262 RESID 52 (Y): CA 63.976 63.976 59.537 4.439 RESID 52 (Y): H 9.129 9.129 7.170 1.959 RESID 53 (L): N 115.377 115.377 120.082 -4.705 RESID 53 (L): HA 4.587 4.587 4.073 0.514 RESID 53 (L): CA 54.973 54.973 54.124 0.848 RESID 53 (L): H 8.475 8.475 7.584 0.891 RESID 54 (N): N 122.061 122.061 125.589 -3.528 RESID 54 (N): HA 4.522 4.522 4.604 -0.082 RESID 54 (N): CA 54.568 54.568 54.056 0.512 RESID 54 (N): CB 38.485 38.485 37.700 0.785 RESID 54 (N): H 8.121 8.121 8.216 -0.095 RESID 55 (T): N 114.942 114.942 119.038 -4.096 RESID 55 (T): HA 5.060 5.060 4.536 0.524 RESID 55 (T): CA 61.017 61.017 60.765 0.252 RESID 55 (T): CB 75.522 75.522 71.289 4.233 RESID 55 (T): H 8.315 8.315 7.776 0.539 RESID 56 (P): HA 4.608 4.608 4.561 0.047 RESID 56 (P): CA 63.358 63.358 62.920 0.438 RESID 57 (L): HA 4.209 4.209 4.539 -0.330 RESID 57 (L): CA 60.622 60.622 55.365 5.257 RESID 58 (E): N 123.065 123.065 120.106 2.959 RESID 58 (E): HA 4.912 4.912 4.053 0.859 RESID 58 (E): CA 59.525 59.525 59.931 -0.406 RESID 58 (E): H 9.418 9.418 8.461 0.957 RESID 59 (D): N 117.640 117.640 115.439 2.201 RESID 59 (D): HA 4.578 4.578 4.487 0.091 RESID 59 (D): CA 56.980 56.980 56.362 0.618 RESID 59 (D): H 8.073 8.073 8.680 -0.607 RESID 60 (I): N 119.506 119.506 112.944 6.562 RESID 60 (I): H 8.276 8.276 7.557 0.719 RESID 61 (F): N 115.913 115.913 123.332 -7.419 RESID 61 (F): H 8.567 8.567 8.177 0.390 RESID 63 (W): N 125.522 125.522 118.906 6.616 RESID 63 (W): H 9.524 9.524 7.944 1.580 RESID 64 (Q): N 127.251 127.251 120.006 7.245 RESID 64 (Q): CB 31.573 31.573 27.917 3.656 RESID 64 (Q): H 8.048 8.048 7.923 0.125 RESID 65 (P): HA 4.597 4.597 4.299 0.298 RESID 65 (P): CA 62.029 62.029 64.501 -2.472 N HA C CA CB H RESID 3 (I): ----- 0.303 ----- -0.948 4.024 ----- RESID 4 (N): 5.015 ----- ----- ----- ----- -0.031 RESID 6 (L): -0.753 -0.292 ----- 2.852 ----- -0.151 RESID 7 (K): -0.990 -0.023 ----- 1.687 0.404 -0.289 RESID 8 (L): -3.176 0.036 ----- 1.000 0.890 0.153 RESID 9 (I): 0.239 0.170 ----- 0.568 0.988 0.732 RESID 10 (R): 0.896 -0.016 ----- 1.700 ----- 1.563 RESID 11 (E): -2.402 0.188 ----- 1.015 ----- 0.487 RESID 12 (K): 2.006 0.160 ----- 1.445 0.610 0.944 RESID 13 (K): -1.442 0.064 ----- 0.213 -0.958 0.127 RESID 14 (K): -0.986 0.083 ----- 0.510 ----- 0.170 RESID 15 (I): 5.389 -0.286 ----- 0.440 ----- -0.642 RESID 16 (S): 5.134 0.127 ----- -0.280 ----- -0.255 RESID 17 (Q): -5.405 -0.160 ----- 2.709 ----- 0.571 RESID 18 (S): -1.499 ----- ----- ----- ----- 1.311 RESID 19 (E): 0.433 0.144 ----- 0.698 ----- 0.340 RESID 20 (L): -0.065 0.097 ----- 0.693 ----- -0.205 RESID 21 (A): -2.672 -0.383 ----- -0.139 -0.448 0.114 RESID 22 (A): -3.819 0.286 ----- 1.197 -0.034 -0.662 RESID 23 (L): 0.221 0.126 ----- 0.711 ----- -0.569 RESID 24 (L): ----- 0.096 ----- 0.448 ----- ----- RESID 25 (E): -1.172 0.064 ----- 0.839 ----- 0.270 RESID 26 (V): -2.532 0.408 ----- -0.510 ----- 0.874 RESID 27 (S): -3.202 ----- ----- ----- 0.249 0.097 RESID 28 (R): -7.668 -0.198 ----- 1.792 0.356 -0.051 RESID 29 (Q): -0.375 0.202 ----- 1.320 0.042 1.180 RESID 30 (T): 7.561 0.458 ----- 3.403 -1.217 -0.243 RESID 31 (I): 0.223 -0.233 ----- -1.022 -1.621 -0.307 RESID 32 (N): -3.145 -0.201 ----- 1.250 1.476 -0.069 RESID 33 (G): 16.877 ----- ----- ----- ----- 1.083 RESID 34 (I): -1.035 0.860 ----- 0.673 1.519 0.978 RESID 35 (E): 2.779 0.265 ----- 1.178 ----- -0.087 RESID 36 (K): -0.528 0.167 ----- -1.769 ----- 0.486 RESID 37 (N): -4.772 0.397 ----- 0.175 -0.806 -0.627 RESID 38 (K): -2.809 0.283 ----- -0.743 0.190 1.117 RESID 39 (Y): 0.260 -0.046 ----- 1.085 ----- -0.870 RESID 40 (N): 6.143 ----- ----- ----- ----- 0.336 RESID 41 (P): ----- -0.598 ----- -0.030 0.518 ----- RESID 42 (S): 5.428 0.227 ----- -0.904 ----- -1.329 RESID 43 (L): -7.321 0.055 ----- -0.349 ----- 0.400 RESID 44 (Q): -2.186 -0.315 ----- 1.384 ----- 0.478 RESID 45 (L): 0.232 -0.466 ----- -2.760 ----- 0.392 RESID 46 (A): -0.768 0.012 ----- 1.722 1.910 0.111 RESID 47 (L): -3.151 0.218 ----- 0.239 ----- -0.193 RESID 48 (K): 4.174 -0.421 ----- 1.613 ----- 0.281 RESID 49 (I): -0.174 -0.355 ----- 5.968 ----- 1.116 RESID 50 (A): -2.026 0.209 ----- 1.310 1.250 -0.290 RESID 51 (Y): 1.017 0.199 ----- 2.163 ----- 0.894 RESID 52 (Y): -0.914 0.262 ----- 4.439 ----- 1.959 RESID 53 (L): -4.705 0.514 ----- 0.848 ----- 0.891 RESID 54 (N): -3.528 -0.082 ----- 0.512 0.785 -0.095 RESID 55 (T): -4.096 0.524 ----- 0.252 4.233 0.539 RESID 56 (P): ----- 0.047 ----- 0.438 ----- ----- RESID 57 (L): ----- -0.330 ----- 5.257 ----- ----- RESID 58 (E): 2.959 0.859 ----- -0.406 ----- 0.957 RESID 59 (D): 2.201 0.091 ----- 0.618 ----- -0.607 RESID 60 (I): 6.562 ----- ----- ----- ----- 0.719 RESID 61 (F): -7.419 ----- ----- ----- ----- 0.390 RESID 63 (W): 6.616 ----- ----- ----- ----- 1.580 RESID 64 (Q): 7.245 ----- ----- ----- 3.656 0.125 RESID 65 (P): ----- 0.298 ----- -2.472 ----- ----- DATA CS_STAT_INFO N RMS: 4.347 ppm Count: 56 Average Difference: -0.112 +/- 4.385 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 52 Average Difference: -0.079 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.810 ppm Count: 52 Average Difference: -0.847 +/- 1.616 ppm DATA CS_STAT_INFO CB RMS: 1.728 ppm Count: 24 Average Difference: -0.846 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 56 Average Difference: -0.309 +/- 0.672 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 120.212 2.654 RESID 2 (I): CB 39.823 39.823 40.083 -0.260 RESID 2 (I): H 9.234 9.234 8.017 1.217 RESID 3 (I): HA 4.480 4.480 4.261 0.219 RESID 3 (I): CA 60.663 60.663 60.431 0.232 RESID 3 (I): CB 39.555 39.555 36.113 3.442 RESID 4 (N): N 124.006 124.006 124.821 -0.815 RESID 4 (N): H 9.158 9.158 8.291 0.867 RESID 6 (L): N 120.561 120.561 126.348 -5.787 RESID 6 (L): HA 3.779 3.779 4.006 -0.227 RESID 6 (L): CA 60.599 60.599 57.831 2.768 RESID 6 (L): H 8.637 8.637 8.688 -0.051 RESID 7 (K): N 118.177 118.177 118.598 -0.421 RESID 7 (K): HA 3.971 3.971 4.044 -0.073 RESID 7 (K): CA 61.320 61.320 59.338 1.982 RESID 7 (K): CB 32.434 32.434 32.206 0.228 RESID 7 (K): H 9.010 9.010 8.944 0.066 RESID 8 (L): N 116.280 116.280 117.602 -1.322 RESID 8 (L): HA 4.162 4.162 4.143 0.019 RESID 8 (L): CA 58.290 58.290 56.808 1.482 RESID 8 (L): CB 42.759 42.759 41.907 0.852 RESID 8 (L): H 7.762 7.762 7.616 0.146 RESID 9 (I): N 119.178 119.178 119.185 -0.007 RESID 9 (I): HA 3.864 3.864 3.787 0.077 RESID 9 (I): CA 63.901 63.901 63.861 0.040 RESID 9 (I): CB 37.684 37.684 36.567 1.117 RESID 9 (I): H 8.277 8.277 7.858 0.419 RESID 10 (R): N 120.083 120.083 118.940 1.143 RESID 10 (R): HA 3.878 3.878 3.961 -0.083 RESID 10 (R): CA 61.826 61.826 59.940 1.887 RESID 10 (R): H 9.313 9.313 7.846 1.467 RESID 11 (E): N 115.851 115.851 118.808 -2.957 RESID 11 (E): HA 4.239 4.239 4.021 0.218 RESID 11 (E): CA 60.286 60.286 58.991 1.295 RESID 11 (E): H 8.760 8.760 7.928 0.832 RESID 12 (K): N 122.969 122.969 120.394 2.575 RESID 12 (K): HA 4.261 4.261 4.087 0.174 RESID 12 (K): CA 60.217 60.217 58.742 1.474 RESID 12 (K): CB 32.898 32.898 32.551 0.347 RESID 12 (K): H 8.300 8.300 7.780 0.520 RESID 13 (K): N 116.249 116.249 118.005 -1.756 RESID 13 (K): HA 4.313 4.313 4.265 0.048 RESID 13 (K): CA 55.846 55.846 56.619 -0.773 RESID 13 (K): CB 31.753 31.753 32.683 -0.930 RESID 13 (K): H 7.807 7.807 8.394 -0.587 RESID 14 (K): N 115.342 115.342 115.143 0.199 RESID 14 (K): HA 4.083 4.083 3.991 0.092 RESID 14 (K): CA 58.054 58.054 57.870 0.184 RESID 14 (K): H 8.128 8.128 7.518 0.610 RESID 15 (I): N 118.385 118.385 112.483 5.902 RESID 15 (I): HA 4.606 4.606 4.812 -0.206 RESID 15 (I): CA 59.803 59.803 59.230 0.573 RESID 15 (I): H 7.601 7.601 7.957 -0.356 RESID 16 (S): N 125.109 125.109 120.943 4.166 RESID 16 (S): HA 4.582 4.582 4.500 0.082 RESID 16 (S): CA 57.628 57.628 57.149 0.479 RESID 16 (S): H 9.528 9.528 9.129 0.399 RESID 17 (Q): N 120.159 120.159 122.707 -2.548 RESID 17 (Q): HA 3.883 3.883 3.954 -0.071 RESID 17 (Q): CA 62.611 62.611 60.353 2.258 RESID 17 (Q): H 9.587 9.587 8.911 0.676 RESID 18 (S): N 113.031 113.031 114.262 -1.231 RESID 18 (S): H 9.072 9.072 8.505 0.567 RESID 19 (E): N 124.022 124.022 122.890 1.132 RESID 19 (E): HA 4.217 4.217 4.012 0.205 RESID 19 (E): CA 59.697 59.697 59.030 0.667 RESID 19 (E): H 8.409 8.409 8.230 0.179 RESID 20 (L): N 119.979 119.979 119.747 0.232 RESID 20 (L): HA 4.116 4.116 4.006 0.110 RESID 20 (L): CA 58.395 58.395 57.471 0.924 RESID 20 (L): H 8.381 8.381 8.376 0.005 RESID 21 (A): N 119.822 119.822 122.411 -2.589 RESID 21 (A): HA 3.615 3.615 3.950 -0.336 RESID 21 (A): CA 54.743 54.743 54.855 -0.112 RESID 21 (A): CB 17.674 17.674 18.135 -0.461 RESID 21 (A): H 8.670 8.670 8.716 -0.046 RESID 22 (A): N 117.186 117.186 120.570 -3.384 RESID 22 (A): HA 4.306 4.306 4.035 0.271 RESID 22 (A): CA 55.532 55.532 54.519 1.013 RESID 22 (A): CB 18.469 18.469 18.262 0.207 RESID 22 (A): H 7.869 7.869 7.996 -0.127 RESID 23 (L): N 118.476 118.476 118.159 0.317 RESID 23 (L): HA 4.089 4.089 3.910 0.179 RESID 23 (L): CA 58.127 58.127 57.193 0.934 RESID 23 (L): H 7.581 7.581 7.530 0.051 RESID 24 (L): HA 4.312 4.312 4.195 0.117 RESID 24 (L): CA 55.700 55.700 55.188 0.512 RESID 25 (E): N 114.844 114.844 116.878 -2.034 RESID 25 (E): HA 4.084 4.084 4.041 0.043 RESID 25 (E): CA 58.233 58.233 57.480 0.753 RESID 25 (E): H 8.076 8.076 7.847 0.229 RESID 26 (V): N 109.651 109.651 111.813 -2.162 RESID 26 (V): HA 4.893 4.893 4.475 0.418 RESID 26 (V): CA 59.120 59.120 59.214 -0.094 RESID 26 (V): H 8.037 8.037 8.818 -0.781 RESID 27 (S): N 114.367 114.367 116.117 -1.750 RESID 27 (S): CB 63.110 63.110 62.699 0.411 RESID 27 (S): H 8.694 8.694 8.688 0.006 RESID 28 (R): N 115.247 115.247 122.612 -7.365 RESID 28 (R): HA 3.779 3.779 4.093 -0.314 RESID 28 (R): CA 60.683 60.683 58.519 2.164 RESID 28 (R): CB 29.889 29.889 29.288 0.601 RESID 28 (R): H 8.301 8.301 8.411 -0.110 RESID 29 (Q): N 117.269 117.269 117.204 0.065 RESID 29 (Q): HA 4.237 4.237 4.097 0.140 RESID 29 (Q): CA 60.013 60.013 58.575 1.438 RESID 29 (Q): CB 28.398 28.398 27.441 0.957 RESID 29 (Q): H 8.882 8.882 8.810 0.072 RESID 30 (T): N 119.977 119.977 117.317 2.660 RESID 30 (T): HA 4.601 4.601 4.084 0.517 RESID 30 (T): CA 68.731 68.731 65.825 2.906 RESID 30 (T): CB 67.567 67.567 68.532 -0.966 RESID 30 (T): H 8.203 8.203 7.265 0.938 RESID 31 (I): N 118.714 118.714 122.843 -4.129 RESID 31 (I): HA 3.785 3.785 3.616 0.169 RESID 31 (I): CA 62.155 62.155 65.377 -3.222 RESID 31 (I): CB 35.826 35.826 37.584 -1.758 RESID 31 (I): H 7.197 7.197 8.603 -1.406 RESID 32 (N): N 118.007 118.007 118.698 -0.691 RESID 32 (N): HA 4.346 4.346 4.297 0.049 RESID 32 (N): CA 58.058 58.058 56.951 1.107 RESID 32 (N): CB 40.054 40.054 38.424 1.630 RESID 32 (N): H 8.730 8.730 9.137 -0.407 RESID 33 (G): N 124.914 124.914 108.628 16.286 RESID 33 (G): H 8.713 8.713 7.874 0.839 RESID 34 (I): N 122.110 122.110 123.799 -1.689 RESID 34 (I): HA 4.351 4.351 3.813 0.538 RESID 34 (I): CA 65.443 65.443 63.005 2.438 RESID 34 (I): CB 39.186 39.186 36.943 2.243 RESID 34 (I): H 8.246 8.246 8.152 0.094 RESID 35 (E): N 120.672 120.672 119.693 0.979 RESID 35 (E): HA 4.327 4.327 4.115 0.212 RESID 35 (E): CA 60.689 60.689 59.348 1.341 RESID 35 (E): H 8.684 8.684 8.597 0.087 RESID 36 (K): N 115.941 115.941 116.364 -0.423 RESID 36 (K): HA 4.612 4.612 4.103 0.509 RESID 36 (K): CA 56.301 56.301 58.880 -2.579 RESID 36 (K): H 8.152 8.152 7.715 0.437 RESID 37 (N): N 114.474 114.474 116.970 -2.496 RESID 37 (N): HA 4.898 4.898 4.522 0.376 RESID 37 (N): CA 56.060 56.060 55.618 0.442 RESID 37 (N): CB 37.776 37.776 38.995 -1.219 RESID 37 (N): H 8.263 8.263 8.312 -0.049 RESID 38 (K): N 115.022 115.022 116.717 -1.695 RESID 38 (K): HA 4.480 4.480 4.197 0.283 RESID 38 (K): CA 56.844 56.844 57.601 -0.757 RESID 38 (K): CB 34.031 34.031 34.514 -0.483 RESID 38 (K): H 8.789 8.789 7.933 0.856 RESID 39 (Y): N 116.894 116.894 118.666 -1.772 RESID 39 (Y): HA 4.695 4.695 4.693 0.002 RESID 39 (Y): CA 56.323 56.323 56.667 -0.344 RESID 39 (Y): H 7.120 7.120 7.691 -0.571 RESID 40 (N): N 123.571 123.571 118.744 4.827 RESID 40 (N): H 8.925 8.925 8.455 0.470 RESID 41 (P): HA 3.855 3.855 4.508 -0.653 RESID 41 (P): CA 63.572 63.572 63.130 0.442 RESID 41 (P): CB 32.461 32.461 31.777 0.684 RESID 42 (S): N 125.757 125.757 120.813 4.944 RESID 42 (S): HA 4.596 4.596 4.349 0.247 RESID 42 (S): CA 58.235 58.235 58.688 -0.453 RESID 42 (S): H 8.113 8.113 9.476 -1.363 RESID 43 (L): N 120.595 120.595 125.900 -5.305 RESID 43 (L): HA 4.027 4.027 4.015 0.012 RESID 43 (L): CA 59.081 59.081 58.647 0.434 RESID 43 (L): H 9.354 9.354 8.694 0.660 RESID 44 (Q): N 116.009 116.009 117.852 -1.843 RESID 44 (Q): HA 3.757 3.757 4.042 -0.285 RESID 44 (Q): CA 60.740 60.740 59.151 1.589 RESID 44 (Q): H 8.964 8.964 8.404 0.560 RESID 45 (L): N 119.443 119.443 119.177 0.266 RESID 45 (L): HA 3.645 3.645 4.101 -0.456 RESID 45 (L): CA 54.699 54.699 57.453 -2.754 RESID 45 (L): H 8.167 8.167 7.847 0.320 RESID 46 (A): N 120.477 120.477 122.527 -2.050 RESID 46 (A): HA 4.029 4.029 4.005 0.024 RESID 46 (A): CA 56.485 56.485 55.131 1.354 RESID 46 (A): CB 20.653 20.653 18.158 2.495 RESID 46 (A): H 8.559 8.559 8.008 0.551 RESID 47 (L): N 116.564 116.564 117.825 -1.261 RESID 47 (L): HA 4.182 4.182 3.926 0.256 RESID 47 (L): CA 58.401 58.401 57.699 0.702 RESID 47 (L): H 8.787 8.787 8.539 0.248 RESID 48 (K): N 121.007 121.007 118.641 2.366 RESID 48 (K): HA 3.720 3.720 4.146 -0.426 RESID 48 (K): CA 60.739 60.739 59.328 1.411 RESID 48 (K): H 8.106 8.106 7.470 0.636 RESID 49 (I): N 120.417 120.417 115.531 4.886 RESID 49 (I): HA 3.674 3.674 4.351 -0.677 RESID 49 (I): CA 67.644 67.644 63.496 4.148 RESID 49 (I): H 8.831 8.831 7.994 0.837 RESID 50 (A): N 120.372 120.372 124.704 -4.332 RESID 50 (A): HA 4.096 4.096 3.941 0.155 RESID 50 (A): CA 56.212 56.212 55.209 1.003 RESID 50 (A): CB 18.830 18.830 17.821 1.009 RESID 50 (A): H 8.235 8.235 8.448 -0.213 RESID 51 (Y): N 116.980 116.980 118.405 -1.425 RESID 51 (Y): HA 4.355 4.355 4.048 0.307 RESID 51 (Y): CA 62.332 62.332 60.993 1.339 RESID 51 (Y): H 8.209 8.209 7.646 0.563 RESID 52 (Y): N 118.569 118.569 115.407 3.162 RESID 52 (Y): HA 4.323 4.323 4.349 -0.026 RESID 52 (Y): CA 63.976 63.976 60.154 3.822 RESID 52 (Y): H 9.129 9.129 7.315 1.814 RESID 53 (L): N 115.377 115.377 120.660 -5.283 RESID 53 (L): HA 4.587 4.587 4.285 0.302 RESID 53 (L): CA 54.973 54.973 54.781 0.192 RESID 53 (L): H 8.475 8.475 8.929 -0.454 RESID 54 (N): N 122.061 122.061 126.576 -4.515 RESID 54 (N): HA 4.522 4.522 4.667 -0.145 RESID 54 (N): CA 54.568 54.568 53.065 1.503 RESID 54 (N): CB 38.485 38.485 37.425 1.060 RESID 54 (N): H 8.121 8.121 8.759 -0.638 RESID 55 (T): N 114.942 114.942 117.033 -2.091 RESID 55 (T): HA 5.060 5.060 4.536 0.524 RESID 55 (T): CA 61.017 61.017 60.339 0.678 RESID 55 (T): CB 75.522 75.522 70.707 4.815 RESID 55 (T): H 8.315 8.315 8.335 -0.020 RESID 56 (P): HA 4.608 4.608 4.460 0.148 RESID 56 (P): CA 63.358 63.358 62.538 0.820 RESID 57 (L): HA 4.209 4.209 3.537 0.672 RESID 57 (L): CA 60.622 60.622 57.567 3.055 RESID 58 (E): N 123.065 123.065 118.321 4.744 RESID 58 (E): HA 4.912 4.912 3.806 1.106 RESID 58 (E): CA 59.525 59.525 59.763 -0.238 RESID 58 (E): H 9.418 9.418 8.455 0.963 RESID 59 (D): N 117.640 117.640 119.253 -1.613 RESID 59 (D): HA 4.578 4.578 4.391 0.187 RESID 59 (D): CA 56.980 56.980 56.504 0.476 RESID 59 (D): H 8.073 8.073 7.361 0.712 RESID 60 (I): N 119.506 119.506 114.064 5.442 RESID 60 (I): H 8.276 8.276 7.357 0.919 RESID 61 (F): N 115.913 115.913 118.566 -2.653 RESID 61 (F): H 8.567 8.567 7.688 0.879 RESID 63 (W): N 125.522 125.522 125.095 0.427 RESID 63 (W): H 9.524 9.524 8.936 0.588 RESID 64 (Q): N 127.251 127.251 118.876 8.375 RESID 64 (Q): CB 31.573 31.573 27.544 4.029 RESID 64 (Q): H 8.048 8.048 8.621 -0.573 RESID 65 (P): HA 4.597 4.597 4.506 0.091 RESID 65 (P): CA 62.029 62.029 63.426 -1.397 N HA C CA CB H RESID 3 (I): ----- 0.219 ----- 0.232 3.442 ----- RESID 4 (N): -0.815 ----- ----- ----- ----- 0.867 RESID 6 (L): -5.787 -0.227 ----- 2.768 ----- -0.051 RESID 7 (K): -0.421 -0.073 ----- 1.982 0.228 0.066 RESID 8 (L): -1.322 0.019 ----- 1.482 0.852 0.146 RESID 9 (I): -0.007 0.077 ----- 0.040 1.117 0.419 RESID 10 (R): 1.143 -0.083 ----- 1.887 ----- 1.467 RESID 11 (E): -2.957 0.218 ----- 1.295 ----- 0.832 RESID 12 (K): 2.575 0.174 ----- 1.474 0.347 0.520 RESID 13 (K): -1.756 0.048 ----- -0.773 -0.930 -0.587 RESID 14 (K): 0.199 0.092 ----- 0.184 ----- 0.610 RESID 15 (I): 5.902 -0.206 ----- 0.573 ----- -0.356 RESID 16 (S): 4.166 0.082 ----- 0.479 ----- 0.399 RESID 17 (Q): -2.548 -0.071 ----- 2.258 ----- 0.676 RESID 18 (S): -1.231 ----- ----- ----- ----- 0.567 RESID 19 (E): 1.132 0.205 ----- 0.667 ----- 0.179 RESID 20 (L): 0.232 0.110 ----- 0.924 ----- 0.005 RESID 21 (A): -2.589 -0.336 ----- -0.112 -0.461 -0.046 RESID 22 (A): -3.384 0.271 ----- 1.013 0.207 -0.127 RESID 23 (L): 0.317 0.179 ----- 0.934 ----- 0.051 RESID 24 (L): ----- 0.117 ----- 0.512 ----- ----- RESID 25 (E): -2.034 0.043 ----- 0.753 ----- 0.229 RESID 26 (V): -2.162 0.418 ----- -0.094 ----- -0.781 RESID 27 (S): -1.750 ----- ----- ----- 0.411 0.006 RESID 28 (R): -7.365 -0.314 ----- 2.164 0.601 -0.110 RESID 29 (Q): 0.065 0.140 ----- 1.438 0.957 0.072 RESID 30 (T): 2.660 0.517 ----- 2.906 -0.966 0.938 RESID 31 (I): -4.129 0.169 ----- -3.222 -1.758 -1.406 RESID 32 (N): -0.691 0.049 ----- 1.107 1.630 -0.407 RESID 33 (G): 16.286 ----- ----- ----- ----- 0.839 RESID 34 (I): -1.689 0.538 ----- 2.438 2.243 0.094 RESID 35 (E): 0.979 0.212 ----- 1.341 ----- 0.087 RESID 36 (K): -0.423 0.509 ----- -2.579 ----- 0.437 RESID 37 (N): -2.496 0.376 ----- 0.442 -1.219 -0.049 RESID 38 (K): -1.695 0.283 ----- -0.757 -0.483 0.856 RESID 39 (Y): -1.772 0.002 ----- -0.344 ----- -0.571 RESID 40 (N): 4.827 ----- ----- ----- ----- 0.470 RESID 41 (P): ----- -0.653 ----- 0.442 0.684 ----- RESID 42 (S): 4.944 0.247 ----- -0.453 ----- -1.363 RESID 43 (L): -5.305 0.012 ----- 0.434 ----- 0.660 RESID 44 (Q): -1.843 -0.285 ----- 1.589 ----- 0.560 RESID 45 (L): 0.266 -0.456 ----- -2.754 ----- 0.320 RESID 46 (A): -2.050 0.024 ----- 1.354 2.495 0.551 RESID 47 (L): -1.261 0.256 ----- 0.702 ----- 0.248 RESID 48 (K): 2.366 -0.426 ----- 1.411 ----- 0.636 RESID 49 (I): 4.886 -0.677 ----- 4.148 ----- 0.837 RESID 50 (A): -4.332 0.155 ----- 1.003 1.009 -0.213 RESID 51 (Y): -1.425 0.307 ----- 1.339 ----- 0.563 RESID 52 (Y): 3.162 -0.026 ----- 3.822 ----- 1.814 RESID 53 (L): -5.283 0.302 ----- 0.192 ----- -0.454 RESID 54 (N): -4.515 -0.145 ----- 1.503 1.060 -0.638 RESID 55 (T): -2.091 0.524 ----- 0.678 4.815 -0.020 RESID 56 (P): ----- 0.148 ----- 0.820 ----- ----- RESID 57 (L): ----- 0.672 ----- 3.055 ----- ----- RESID 58 (E): 4.744 1.106 ----- -0.238 ----- 0.963 RESID 59 (D): -1.613 0.187 ----- 0.476 ----- 0.712 RESID 60 (I): 5.442 ----- ----- ----- ----- 0.919 RESID 61 (F): -2.653 ----- ----- ----- ----- 0.879 RESID 63 (W): 0.427 ----- ----- ----- ----- 0.588 RESID 64 (Q): 8.375 ----- ----- ----- 4.029 -0.573 RESID 65 (P): ----- 0.091 ----- -1.397 ----- ----- DATA CS_STAT_INFO N RMS: 3.885 ppm Count: 56 Average Difference: 0.065 +/- 3.919 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 52 Average Difference: -0.098 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.631 ppm Count: 52 Average Difference: -0.799 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 1.806 ppm Count: 24 Average Difference: -0.835 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 56 Average Difference: -0.260 +/- 0.628 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 119.727 3.139 RESID 2 (I): CB 39.823 39.823 40.190 -0.367 RESID 2 (I): H 9.234 9.234 8.255 0.979 RESID 3 (I): HA 4.480 4.480 4.273 0.207 RESID 3 (I): CA 60.663 60.663 60.874 -0.211 RESID 3 (I): CB 39.555 39.555 36.419 3.136 RESID 4 (N): N 124.006 124.006 126.680 -2.674 RESID 4 (N): H 9.158 9.158 8.403 0.755 RESID 6 (L): N 120.561 120.561 120.788 -0.227 RESID 6 (L): HA 3.779 3.779 4.013 -0.234 RESID 6 (L): CA 60.599 60.599 58.375 2.224 RESID 6 (L): H 8.637 8.637 9.120 -0.483 RESID 7 (K): N 118.177 118.177 118.093 0.084 RESID 7 (K): HA 3.971 3.971 4.085 -0.114 RESID 7 (K): CA 61.320 61.320 59.064 2.256 RESID 7 (K): CB 32.434 32.434 31.660 0.774 RESID 7 (K): H 9.010 9.010 7.563 1.447 RESID 8 (L): N 116.280 116.280 121.041 -4.761 RESID 8 (L): HA 4.162 4.162 4.083 0.079 RESID 8 (L): CA 58.290 58.290 57.414 0.876 RESID 8 (L): CB 42.759 42.759 41.723 1.036 RESID 8 (L): H 7.762 7.762 7.507 0.255 RESID 9 (I): N 119.178 119.178 118.179 0.999 RESID 9 (I): HA 3.864 3.864 3.677 0.187 RESID 9 (I): CA 63.901 63.901 63.892 0.009 RESID 9 (I): CB 37.684 37.684 36.668 1.016 RESID 9 (I): H 8.277 8.277 7.673 0.604 RESID 10 (R): N 120.083 120.083 118.608 1.475 RESID 10 (R): HA 3.878 3.878 3.897 -0.019 RESID 10 (R): CA 61.826 61.826 60.316 1.510 RESID 10 (R): H 9.313 9.313 7.847 1.466 RESID 11 (E): N 115.851 115.851 119.147 -3.296 RESID 11 (E): HA 4.239 4.239 4.083 0.156 RESID 11 (E): CA 60.286 60.286 59.310 0.976 RESID 11 (E): H 8.760 8.760 7.892 0.868 RESID 12 (K): N 122.969 122.969 119.602 3.367 RESID 12 (K): HA 4.261 4.261 4.141 0.120 RESID 12 (K): CA 60.217 60.217 58.731 1.486 RESID 12 (K): CB 32.898 32.898 32.273 0.625 RESID 12 (K): H 8.300 8.300 7.665 0.635 RESID 13 (K): N 116.249 116.249 119.392 -3.143 RESID 13 (K): HA 4.313 4.313 4.258 0.055 RESID 13 (K): CA 55.846 55.846 56.174 -0.328 RESID 13 (K): CB 31.753 31.753 32.706 -0.953 RESID 13 (K): H 7.807 7.807 8.320 -0.513 RESID 14 (K): N 115.342 115.342 115.696 -0.354 RESID 14 (K): HA 4.083 4.083 3.976 0.107 RESID 14 (K): CA 58.054 58.054 57.904 0.151 RESID 14 (K): H 8.128 8.128 8.131 -0.003 RESID 15 (I): N 118.385 118.385 115.219 3.166 RESID 15 (I): HA 4.606 4.606 4.525 0.081 RESID 15 (I): CA 59.803 59.803 59.414 0.389 RESID 15 (I): H 7.601 7.601 8.078 -0.477 RESID 16 (S): N 125.109 125.109 121.735 3.374 RESID 16 (S): HA 4.582 4.582 4.607 -0.025 RESID 16 (S): CA 57.628 57.628 56.933 0.695 RESID 16 (S): H 9.528 9.528 8.492 1.036 RESID 17 (Q): N 120.159 120.159 123.530 -3.371 RESID 17 (Q): HA 3.883 3.883 3.991 -0.108 RESID 17 (Q): CA 62.611 62.611 59.743 2.868 RESID 17 (Q): H 9.587 9.587 9.049 0.538 RESID 18 (S): N 113.031 113.031 114.745 -1.714 RESID 18 (S): H 9.072 9.072 8.629 0.443 RESID 19 (E): N 124.022 124.022 122.042 1.980 RESID 19 (E): HA 4.217 4.217 4.091 0.126 RESID 19 (E): CA 59.697 59.697 58.525 1.172 RESID 19 (E): H 8.409 8.409 7.599 0.810 RESID 20 (L): N 119.979 119.979 120.471 -0.492 RESID 20 (L): HA 4.116 4.116 3.956 0.160 RESID 20 (L): CA 58.395 58.395 57.725 0.670 RESID 20 (L): H 8.381 8.381 8.190 0.191 RESID 21 (A): N 119.822 119.822 120.986 -1.164 RESID 21 (A): HA 3.615 3.615 4.010 -0.395 RESID 21 (A): CA 54.743 54.743 54.952 -0.209 RESID 21 (A): CB 17.674 17.674 18.071 -0.397 RESID 21 (A): H 8.670 8.670 8.950 -0.280 RESID 22 (A): N 117.186 117.186 119.741 -2.555 RESID 22 (A): HA 4.306 4.306 4.027 0.279 RESID 22 (A): CA 55.532 55.532 54.292 1.240 RESID 22 (A): CB 18.469 18.469 18.430 0.039 RESID 22 (A): H 7.869 7.869 7.802 0.067 RESID 23 (L): N 118.476 118.476 117.547 0.929 RESID 23 (L): HA 4.089 4.089 3.980 0.109 RESID 23 (L): CA 58.127 58.127 56.975 1.152 RESID 23 (L): H 7.581 7.581 7.389 0.192 RESID 24 (L): HA 4.312 4.312 4.162 0.150 RESID 24 (L): CA 55.700 55.700 55.242 0.459 RESID 25 (E): N 114.844 114.844 114.657 0.187 RESID 25 (E): HA 4.084 4.084 3.964 0.120 RESID 25 (E): CA 58.233 58.233 57.409 0.824 RESID 25 (E): H 8.076 8.076 7.868 0.208 RESID 26 (V): N 109.651 109.651 110.687 -1.036 RESID 26 (V): HA 4.893 4.893 4.457 0.436 RESID 26 (V): CA 59.120 59.120 59.103 0.017 RESID 26 (V): H 8.037 8.037 7.173 0.864 RESID 27 (S): N 114.367 114.367 117.564 -3.197 RESID 27 (S): CB 63.110 63.110 62.691 0.419 RESID 27 (S): H 8.694 8.694 8.778 -0.084 RESID 28 (R): N 115.247 115.247 122.653 -7.406 RESID 28 (R): HA 3.779 3.779 3.996 -0.217 RESID 28 (R): CA 60.683 60.683 59.024 1.659 RESID 28 (R): CB 29.889 29.889 29.051 0.838 RESID 28 (R): H 8.301 8.301 8.227 0.074 RESID 29 (Q): N 117.269 117.269 116.853 0.416 RESID 29 (Q): HA 4.237 4.237 4.042 0.195 RESID 29 (Q): CA 60.013 60.013 58.960 1.053 RESID 29 (Q): CB 28.398 28.398 28.356 0.042 RESID 29 (Q): H 8.882 8.882 8.358 0.524 RESID 30 (T): N 119.977 119.977 114.539 5.438 RESID 30 (T): HA 4.601 4.601 4.165 0.436 RESID 30 (T): CA 68.731 68.731 65.656 3.075 RESID 30 (T): CB 67.567 67.567 68.861 -1.294 RESID 30 (T): H 8.203 8.203 7.431 0.772 RESID 31 (I): N 118.714 118.714 119.190 -0.476 RESID 31 (I): HA 3.785 3.785 3.965 -0.180 RESID 31 (I): CA 62.155 62.155 63.627 -1.472 RESID 31 (I): CB 35.826 35.826 37.297 -1.471 RESID 31 (I): H 7.197 7.197 8.715 -1.518 RESID 32 (N): N 118.007 118.007 120.075 -2.068 RESID 32 (N): HA 4.346 4.346 4.417 -0.071 RESID 32 (N): CA 58.058 58.058 56.594 1.464 RESID 32 (N): CB 40.054 40.054 38.010 2.044 RESID 32 (N): H 8.730 8.730 8.760 -0.030 RESID 33 (G): N 124.914 124.914 108.127 16.787 RESID 33 (G): H 8.713 8.713 7.725 0.988 RESID 34 (I): N 122.110 122.110 123.723 -1.613 RESID 34 (I): HA 4.351 4.351 3.796 0.555 RESID 34 (I): CA 65.443 65.443 62.877 2.566 RESID 34 (I): CB 39.186 39.186 37.533 1.653 RESID 34 (I): H 8.246 8.246 7.880 0.366 RESID 35 (E): N 120.672 120.672 119.386 1.286 RESID 35 (E): HA 4.327 4.327 4.160 0.167 RESID 35 (E): CA 60.689 60.689 59.995 0.694 RESID 35 (E): H 8.684 8.684 8.310 0.374 RESID 36 (K): N 115.941 115.941 114.337 1.604 RESID 36 (K): HA 4.612 4.612 4.479 0.133 RESID 36 (K): CA 56.301 56.301 57.880 -1.579 RESID 36 (K): H 8.152 8.152 7.443 0.709 RESID 37 (N): N 114.474 114.474 118.161 -3.687 RESID 37 (N): HA 4.898 4.898 4.489 0.409 RESID 37 (N): CA 56.060 56.060 55.740 0.320 RESID 37 (N): CB 37.776 37.776 38.946 -1.170 RESID 37 (N): H 8.263 8.263 8.045 0.218 RESID 38 (K): N 115.022 115.022 116.775 -1.753 RESID 38 (K): HA 4.480 4.480 4.143 0.337 RESID 38 (K): CA 56.844 56.844 56.949 -0.105 RESID 38 (K): CB 34.031 34.031 32.959 1.072 RESID 38 (K): H 8.789 8.789 7.606 1.183 RESID 39 (Y): N 116.894 116.894 118.187 -1.293 RESID 39 (Y): HA 4.695 4.695 4.831 -0.136 RESID 39 (Y): CA 56.323 56.323 55.602 0.721 RESID 39 (Y): H 7.120 7.120 7.319 -0.199 RESID 40 (N): N 123.571 123.571 117.100 6.471 RESID 40 (N): H 8.925 8.925 8.534 0.392 RESID 41 (P): HA 3.855 3.855 4.417 -0.562 RESID 41 (P): CA 63.572 63.572 63.668 -0.096 RESID 41 (P): CB 32.461 32.461 32.081 0.380 RESID 42 (S): N 125.757 125.757 119.904 5.853 RESID 42 (S): HA 4.596 4.596 4.384 0.212 RESID 42 (S): CA 58.235 58.235 58.954 -0.719 RESID 42 (S): H 8.113 8.113 8.341 -0.228 RESID 43 (L): N 120.595 120.595 128.163 -7.568 RESID 43 (L): HA 4.027 4.027 3.993 0.034 RESID 43 (L): CA 59.081 59.081 58.394 0.687 RESID 43 (L): H 9.354 9.354 8.809 0.545 RESID 44 (Q): N 116.009 116.009 117.283 -1.274 RESID 44 (Q): HA 3.757 3.757 4.006 -0.249 RESID 44 (Q): CA 60.740 60.740 59.180 1.560 RESID 44 (Q): H 8.964 8.964 8.625 0.339 RESID 45 (L): N 119.443 119.443 119.051 0.392 RESID 45 (L): HA 3.645 3.645 4.029 -0.384 RESID 45 (L): CA 54.699 54.699 57.224 -2.525 RESID 45 (L): H 8.167 8.167 7.320 0.847 RESID 46 (A): N 120.477 120.477 122.395 -1.918 RESID 46 (A): HA 4.029 4.029 4.045 -0.016 RESID 46 (A): CA 56.485 56.485 55.087 1.399 RESID 46 (A): CB 20.653 20.653 18.272 2.381 RESID 46 (A): H 8.559 8.559 7.654 0.905 RESID 47 (L): N 116.564 116.564 117.720 -1.156 RESID 47 (L): HA 4.182 4.182 3.950 0.232 RESID 47 (L): CA 58.401 58.401 58.229 0.172 RESID 47 (L): H 8.787 8.787 8.352 0.435 RESID 48 (K): N 121.007 121.007 118.279 2.728 RESID 48 (K): HA 3.720 3.720 4.117 -0.397 RESID 48 (K): CA 60.739 60.739 59.384 1.355 RESID 48 (K): H 8.106 8.106 7.757 0.349 RESID 49 (I): N 120.417 120.417 115.733 4.684 RESID 49 (I): HA 3.674 3.674 4.161 -0.487 RESID 49 (I): CA 67.644 67.644 63.660 3.984 RESID 49 (I): H 8.831 8.831 7.498 1.333 RESID 50 (A): N 120.372 120.372 124.044 -3.672 RESID 50 (A): HA 4.096 4.096 4.040 0.056 RESID 50 (A): CA 56.212 56.212 54.880 1.332 RESID 50 (A): CB 18.830 18.830 17.856 0.974 RESID 50 (A): H 8.235 8.235 8.686 -0.451 RESID 51 (Y): N 116.980 116.980 118.640 -1.660 RESID 51 (Y): HA 4.355 4.355 4.127 0.228 RESID 51 (Y): CA 62.332 62.332 61.658 0.673 RESID 51 (Y): H 8.209 8.209 7.643 0.566 RESID 52 (Y): N 118.569 118.569 118.418 0.151 RESID 52 (Y): HA 4.323 4.323 4.356 -0.033 RESID 52 (Y): CA 63.976 63.976 60.517 3.459 RESID 52 (Y): H 9.129 9.129 7.710 1.419 RESID 53 (L): N 115.377 115.377 120.223 -4.846 RESID 53 (L): HA 4.587 4.587 4.229 0.358 RESID 53 (L): CA 54.973 54.973 54.474 0.499 RESID 53 (L): H 8.475 8.475 9.027 -0.552 RESID 54 (N): N 122.061 122.061 125.244 -3.183 RESID 54 (N): HA 4.522 4.522 4.449 0.073 RESID 54 (N): CA 54.568 54.568 54.496 0.072 RESID 54 (N): CB 38.485 38.485 37.723 0.762 RESID 54 (N): H 8.121 8.121 8.497 -0.376 RESID 55 (T): N 114.942 114.942 118.875 -3.933 RESID 55 (T): HA 5.060 5.060 4.680 0.380 RESID 55 (T): CA 61.017 61.017 59.782 1.235 RESID 55 (T): CB 75.522 75.522 70.633 4.889 RESID 55 (T): H 8.315 8.315 8.260 0.055 RESID 56 (P): HA 4.608 4.608 4.532 0.076 RESID 56 (P): CA 63.358 63.358 62.796 0.562 RESID 57 (L): HA 4.209 4.209 3.909 0.300 RESID 57 (L): CA 60.622 60.622 58.925 1.697 RESID 58 (E): N 123.065 123.065 119.679 3.386 RESID 58 (E): HA 4.912 4.912 4.111 0.801 RESID 58 (E): CA 59.525 59.525 59.263 0.262 RESID 58 (E): H 9.418 9.418 8.577 0.841 RESID 59 (D): N 117.640 117.640 117.694 -0.054 RESID 59 (D): HA 4.578 4.578 4.523 0.055 RESID 59 (D): CA 56.980 56.980 55.852 1.128 RESID 59 (D): H 8.073 8.073 8.128 -0.055 RESID 60 (I): N 119.506 119.506 118.550 0.956 RESID 60 (I): H 8.276 8.276 7.548 0.728 RESID 61 (F): N 115.913 115.913 117.694 -1.781 RESID 61 (F): H 8.567 8.567 8.209 0.358 RESID 63 (W): N 125.522 125.522 122.626 2.896 RESID 63 (W): H 9.524 9.524 8.100 1.424 RESID 64 (Q): N 127.251 127.251 124.131 3.120 RESID 64 (Q): CB 31.573 31.573 27.903 3.670 RESID 64 (Q): H 8.048 8.048 7.490 0.558 RESID 65 (P): HA 4.597 4.597 4.135 0.462 RESID 65 (P): CA 62.029 62.029 64.161 -2.132 N HA C CA CB H RESID 3 (I): ----- 0.207 ----- -0.211 3.136 ----- RESID 4 (N): -2.674 ----- ----- ----- ----- 0.755 RESID 6 (L): -0.227 -0.234 ----- 2.224 ----- -0.483 RESID 7 (K): 0.084 -0.114 ----- 2.256 0.774 1.447 RESID 8 (L): -4.761 0.079 ----- 0.876 1.036 0.255 RESID 9 (I): 0.999 0.187 ----- 0.009 1.016 0.604 RESID 10 (R): 1.475 -0.019 ----- 1.510 ----- 1.466 RESID 11 (E): -3.296 0.156 ----- 0.976 ----- 0.868 RESID 12 (K): 3.367 0.120 ----- 1.486 0.625 0.635 RESID 13 (K): -3.143 0.055 ----- -0.328 -0.953 -0.513 RESID 14 (K): -0.354 0.107 ----- 0.151 ----- -0.003 RESID 15 (I): 3.166 0.081 ----- 0.389 ----- -0.477 RESID 16 (S): 3.374 -0.025 ----- 0.695 ----- 1.036 RESID 17 (Q): -3.371 -0.108 ----- 2.868 ----- 0.538 RESID 18 (S): -1.714 ----- ----- ----- ----- 0.443 RESID 19 (E): 1.980 0.126 ----- 1.172 ----- 0.810 RESID 20 (L): -0.492 0.160 ----- 0.670 ----- 0.191 RESID 21 (A): -1.164 -0.395 ----- -0.209 -0.397 -0.280 RESID 22 (A): -2.555 0.279 ----- 1.240 0.039 0.067 RESID 23 (L): 0.929 0.109 ----- 1.152 ----- 0.192 RESID 24 (L): ----- 0.150 ----- 0.459 ----- ----- RESID 25 (E): 0.187 0.120 ----- 0.824 ----- 0.208 RESID 26 (V): -1.036 0.436 ----- 0.017 ----- 0.864 RESID 27 (S): -3.197 ----- ----- ----- 0.419 -0.084 RESID 28 (R): -7.406 -0.217 ----- 1.659 0.838 0.074 RESID 29 (Q): 0.416 0.195 ----- 1.053 0.042 0.524 RESID 30 (T): 5.438 0.436 ----- 3.075 -1.294 0.772 RESID 31 (I): -0.476 -0.180 ----- -1.472 -1.471 -1.518 RESID 32 (N): -2.068 -0.071 ----- 1.464 2.044 -0.030 RESID 33 (G): 16.787 ----- ----- ----- ----- 0.988 RESID 34 (I): -1.613 0.555 ----- 2.566 1.653 0.366 RESID 35 (E): 1.286 0.167 ----- 0.694 ----- 0.374 RESID 36 (K): 1.604 0.133 ----- -1.579 ----- 0.709 RESID 37 (N): -3.687 0.409 ----- 0.320 -1.170 0.218 RESID 38 (K): -1.753 0.337 ----- -0.105 1.072 1.183 RESID 39 (Y): -1.293 -0.136 ----- 0.721 ----- -0.199 RESID 40 (N): 6.471 ----- ----- ----- ----- 0.392 RESID 41 (P): ----- -0.562 ----- -0.096 0.380 ----- RESID 42 (S): 5.853 0.212 ----- -0.719 ----- -0.228 RESID 43 (L): -7.568 0.034 ----- 0.687 ----- 0.545 RESID 44 (Q): -1.274 -0.249 ----- 1.560 ----- 0.339 RESID 45 (L): 0.392 -0.384 ----- -2.525 ----- 0.847 RESID 46 (A): -1.918 -0.016 ----- 1.399 2.381 0.905 RESID 47 (L): -1.156 0.232 ----- 0.172 ----- 0.435 RESID 48 (K): 2.728 -0.397 ----- 1.355 ----- 0.349 RESID 49 (I): 4.684 -0.487 ----- 3.984 ----- 1.333 RESID 50 (A): -3.672 0.056 ----- 1.332 0.974 -0.451 RESID 51 (Y): -1.660 0.228 ----- 0.673 ----- 0.566 RESID 52 (Y): 0.151 -0.033 ----- 3.459 ----- 1.419 RESID 53 (L): -4.846 0.358 ----- 0.499 ----- -0.552 RESID 54 (N): -3.183 0.073 ----- 0.072 0.762 -0.376 RESID 55 (T): -3.933 0.380 ----- 1.235 4.889 0.055 RESID 56 (P): ----- 0.076 ----- 0.562 ----- ----- RESID 57 (L): ----- 0.300 ----- 1.697 ----- ----- RESID 58 (E): 3.386 0.801 ----- 0.262 ----- 0.841 RESID 59 (D): -0.054 0.055 ----- 1.128 ----- -0.055 RESID 60 (I): 0.956 ----- ----- ----- ----- 0.728 RESID 61 (F): -1.781 ----- ----- ----- ----- 0.358 RESID 63 (W): 2.896 ----- ----- ----- ----- 1.424 RESID 64 (Q): 3.120 ----- ----- ----- 3.670 0.558 RESID 65 (P): ----- 0.462 ----- -2.132 ----- ----- DATA CS_STAT_INFO N RMS: 3.779 ppm Count: 56 Average Difference: 0.044 +/- 3.813 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 52 Average Difference: -0.082 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.476 ppm Count: 52 Average Difference: -0.793 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.744 ppm Count: 24 Average Difference: -0.837 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 56 Average Difference: -0.400 +/- 0.598 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 123.239 -0.373 RESID 2 (I): CB 39.823 39.823 37.335 2.488 RESID 2 (I): H 9.234 9.234 8.025 1.209 RESID 3 (I): HA 4.480 4.480 3.692 0.788 RESID 3 (I): CA 60.663 60.663 64.691 -4.028 RESID 3 (I): CB 39.555 39.555 36.895 2.660 RESID 4 (N): N 124.006 124.006 120.376 3.630 RESID 4 (N): H 9.158 9.158 7.925 1.233 RESID 6 (L): N 120.561 120.561 123.921 -3.360 RESID 6 (L): HA 3.779 3.779 3.981 -0.202 RESID 6 (L): CA 60.599 60.599 58.823 1.776 RESID 6 (L): H 8.637 8.637 8.796 -0.159 RESID 7 (K): N 118.177 118.177 118.612 -0.435 RESID 7 (K): HA 3.971 3.971 4.013 -0.042 RESID 7 (K): CA 61.320 61.320 59.713 1.607 RESID 7 (K): CB 32.434 32.434 31.840 0.593 RESID 7 (K): H 9.010 9.010 8.792 0.218 RESID 8 (L): N 116.280 116.280 120.639 -4.359 RESID 8 (L): HA 4.162 4.162 4.131 0.031 RESID 8 (L): CA 58.290 58.290 57.341 0.949 RESID 8 (L): CB 42.759 42.759 41.815 0.944 RESID 8 (L): H 7.762 7.762 7.856 -0.094 RESID 9 (I): N 119.178 119.178 118.539 0.639 RESID 9 (I): HA 3.864 3.864 3.767 0.097 RESID 9 (I): CA 63.901 63.901 63.623 0.278 RESID 9 (I): CB 37.684 37.684 36.766 0.918 RESID 9 (I): H 8.277 8.277 8.669 -0.392 RESID 10 (R): N 120.083 120.083 119.777 0.306 RESID 10 (R): HA 3.878 3.878 4.114 -0.236 RESID 10 (R): CA 61.826 61.826 58.463 3.363 RESID 10 (R): H 9.313 9.313 8.499 0.814 RESID 11 (E): N 115.851 115.851 118.722 -2.871 RESID 11 (E): HA 4.239 4.239 3.971 0.268 RESID 11 (E): CA 60.286 60.286 59.172 1.114 RESID 11 (E): H 8.760 8.760 8.549 0.211 RESID 12 (K): N 122.969 122.969 120.715 2.254 RESID 12 (K): HA 4.261 4.261 4.100 0.161 RESID 12 (K): CA 60.217 60.217 58.782 1.435 RESID 12 (K): CB 32.898 32.898 32.353 0.545 RESID 12 (K): H 8.300 8.300 7.533 0.767 RESID 13 (K): N 116.249 116.249 118.295 -2.046 RESID 13 (K): HA 4.313 4.313 4.285 0.028 RESID 13 (K): CA 55.846 55.846 55.752 0.094 RESID 13 (K): CB 31.753 31.753 32.703 -0.950 RESID 13 (K): H 7.807 7.807 8.112 -0.305 RESID 14 (K): N 115.342 115.342 115.305 0.037 RESID 14 (K): HA 4.083 4.083 3.964 0.119 RESID 14 (K): CA 58.054 58.054 57.702 0.352 RESID 14 (K): H 8.128 8.128 8.024 0.104 RESID 15 (I): N 118.385 118.385 111.549 6.836 RESID 15 (I): HA 4.606 4.606 4.711 -0.105 RESID 15 (I): CA 59.803 59.803 59.155 0.648 RESID 15 (I): H 7.601 7.601 7.352 0.249 RESID 16 (S): N 125.109 125.109 119.716 5.393 RESID 16 (S): HA 4.582 4.582 4.540 0.042 RESID 16 (S): CA 57.628 57.628 56.839 0.789 RESID 16 (S): H 9.528 9.528 9.461 0.067 RESID 17 (Q): N 120.159 120.159 125.223 -5.064 RESID 17 (Q): HA 3.883 3.883 4.024 -0.141 RESID 17 (Q): CA 62.611 62.611 59.126 3.485 RESID 17 (Q): H 9.587 9.587 9.009 0.578 RESID 18 (S): N 113.031 113.031 116.596 -3.565 RESID 18 (S): H 9.072 9.072 7.839 1.233 RESID 19 (E): N 124.022 124.022 122.397 1.625 RESID 19 (E): HA 4.217 4.217 3.975 0.242 RESID 19 (E): CA 59.697 59.697 59.247 0.450 RESID 19 (E): H 8.409 8.409 7.965 0.444 RESID 20 (L): N 119.979 119.979 120.210 -0.231 RESID 20 (L): HA 4.116 4.116 3.928 0.188 RESID 20 (L): CA 58.395 58.395 58.117 0.278 RESID 20 (L): H 8.381 8.381 8.295 0.086 RESID 21 (A): N 119.822 119.822 120.949 -1.127 RESID 21 (A): HA 3.615 3.615 4.002 -0.387 RESID 21 (A): CA 54.743 54.743 54.895 -0.152 RESID 21 (A): CB 17.674 17.674 18.143 -0.469 RESID 21 (A): H 8.670 8.670 8.774 -0.104 RESID 22 (A): N 117.186 117.186 119.877 -2.691 RESID 22 (A): HA 4.306 4.306 4.328 -0.022 RESID 22 (A): CA 55.532 55.532 54.105 1.427 RESID 22 (A): CB 18.469 18.469 18.378 0.091 RESID 22 (A): H 7.869 7.869 8.210 -0.341 RESID 23 (L): N 118.476 118.476 117.503 0.973 RESID 23 (L): HA 4.089 4.089 3.829 0.260 RESID 23 (L): CA 58.127 58.127 56.757 1.370 RESID 23 (L): H 7.581 7.581 7.297 0.284 RESID 24 (L): HA 4.312 4.312 4.198 0.114 RESID 24 (L): CA 55.700 55.700 55.572 0.128 RESID 25 (E): N 114.844 114.844 114.564 0.280 RESID 25 (E): HA 4.084 4.084 3.986 0.098 RESID 25 (E): CA 58.233 58.233 57.456 0.777 RESID 25 (E): H 8.076 8.076 7.765 0.311 RESID 26 (V): N 109.651 109.651 112.036 -2.385 RESID 26 (V): HA 4.893 4.893 4.463 0.430 RESID 26 (V): CA 59.120 59.120 59.124 -0.005 RESID 26 (V): H 8.037 8.037 7.373 0.664 RESID 27 (S): N 114.367 114.367 117.760 -3.393 RESID 27 (S): CB 63.110 63.110 62.934 0.176 RESID 27 (S): H 8.694 8.694 8.748 -0.054 RESID 28 (R): N 115.247 115.247 122.152 -6.905 RESID 28 (R): HA 3.779 3.779 4.054 -0.275 RESID 28 (R): CA 60.683 60.683 58.611 2.072 RESID 28 (R): CB 29.889 29.889 29.210 0.679 RESID 28 (R): H 8.301 8.301 8.380 -0.079 RESID 29 (Q): N 117.269 117.269 118.389 -1.120 RESID 29 (Q): HA 4.237 4.237 4.033 0.204 RESID 29 (Q): CA 60.013 60.013 59.634 0.379 RESID 29 (Q): CB 28.398 28.398 28.038 0.360 RESID 29 (Q): H 8.882 8.882 8.929 -0.047 RESID 30 (T): N 119.977 119.977 117.556 2.421 RESID 30 (T): HA 4.601 4.601 4.037 0.564 RESID 30 (T): CA 68.731 68.731 66.810 1.921 RESID 30 (T): CB 67.567 67.567 68.177 -0.610 RESID 30 (T): H 8.203 8.203 8.063 0.140 RESID 31 (I): N 118.714 118.714 121.884 -3.170 RESID 31 (I): HA 3.785 3.785 3.622 0.163 RESID 31 (I): CA 62.155 62.155 65.903 -3.748 RESID 31 (I): CB 35.826 35.826 37.599 -1.773 RESID 31 (I): H 7.197 7.197 8.067 -0.870 RESID 32 (N): N 118.007 118.007 118.727 -0.720 RESID 32 (N): HA 4.346 4.346 4.453 -0.107 RESID 32 (N): CA 58.058 58.058 56.586 1.472 RESID 32 (N): CB 40.054 40.054 38.124 1.930 RESID 32 (N): H 8.730 8.730 8.977 -0.247 RESID 33 (G): N 124.914 124.914 108.808 16.106 RESID 33 (G): H 8.713 8.713 8.542 0.171 RESID 34 (I): N 122.110 122.110 121.836 0.274 RESID 34 (I): HA 4.351 4.351 3.877 0.474 RESID 34 (I): CA 65.443 65.443 62.748 2.695 RESID 34 (I): CB 39.186 39.186 37.958 1.228 RESID 34 (I): H 8.246 8.246 8.006 0.240 RESID 35 (E): N 120.672 120.672 120.165 0.507 RESID 35 (E): HA 4.327 4.327 4.212 0.115 RESID 35 (E): CA 60.689 60.689 59.771 0.918 RESID 35 (E): H 8.684 8.684 9.013 -0.329 RESID 36 (K): N 115.941 115.941 118.429 -2.488 RESID 36 (K): HA 4.612 4.612 4.319 0.293 RESID 36 (K): CA 56.301 56.301 58.827 -2.526 RESID 36 (K): H 8.152 8.152 8.732 -0.580 RESID 37 (N): N 114.474 114.474 118.799 -4.325 RESID 37 (N): HA 4.898 4.898 4.448 0.450 RESID 37 (N): CA 56.060 56.060 55.662 0.398 RESID 37 (N): CB 37.776 37.776 38.537 -0.761 RESID 37 (N): H 8.263 8.263 7.656 0.607 RESID 38 (K): N 115.022 115.022 117.863 -2.841 RESID 38 (K): HA 4.480 4.480 3.971 0.509 RESID 38 (K): CA 56.844 56.844 57.937 -1.093 RESID 38 (K): CB 34.031 34.031 32.905 1.126 RESID 38 (K): H 8.789 8.789 7.746 1.043 RESID 39 (Y): N 116.894 116.894 117.000 -0.106 RESID 39 (Y): HA 4.695 4.695 4.734 -0.039 RESID 39 (Y): CA 56.323 56.323 56.057 0.266 RESID 39 (Y): H 7.120 7.120 7.680 -0.560 RESID 40 (N): N 123.571 123.571 118.221 5.350 RESID 40 (N): H 8.925 8.925 8.447 0.478 RESID 41 (P): HA 3.855 3.855 4.400 -0.545 RESID 41 (P): CA 63.572 63.572 63.569 0.003 RESID 41 (P): CB 32.461 32.461 32.068 0.393 RESID 42 (S): N 125.757 125.757 117.973 7.784 RESID 42 (S): HA 4.596 4.596 4.406 0.190 RESID 42 (S): CA 58.235 58.235 59.121 -0.886 RESID 42 (S): H 8.113 8.113 8.667 -0.554 RESID 43 (L): N 120.595 120.595 127.521 -6.926 RESID 43 (L): HA 4.027 4.027 3.887 0.140 RESID 43 (L): CA 59.081 59.081 59.122 -0.041 RESID 43 (L): H 9.354 9.354 8.754 0.600 RESID 44 (Q): N 116.009 116.009 119.081 -3.072 RESID 44 (Q): HA 3.757 3.757 4.077 -0.320 RESID 44 (Q): CA 60.740 60.740 59.165 1.575 RESID 44 (Q): H 8.964 8.964 8.587 0.377 RESID 45 (L): N 119.443 119.443 119.198 0.245 RESID 45 (L): HA 3.645 3.645 4.040 -0.395 RESID 45 (L): CA 54.699 54.699 57.183 -2.484 RESID 45 (L): H 8.167 8.167 7.994 0.173 RESID 46 (A): N 120.477 120.477 122.910 -2.433 RESID 46 (A): HA 4.029 4.029 4.009 0.020 RESID 46 (A): CA 56.485 56.485 55.327 1.158 RESID 46 (A): CB 20.653 20.653 18.146 2.507 RESID 46 (A): H 8.559 8.559 8.453 0.106 RESID 47 (L): N 116.564 116.564 118.115 -1.551 RESID 47 (L): HA 4.182 4.182 3.840 0.342 RESID 47 (L): CA 58.401 58.401 57.941 0.460 RESID 47 (L): H 8.787 8.787 8.811 -0.024 RESID 48 (K): N 121.007 121.007 119.113 1.894 RESID 48 (K): HA 3.720 3.720 4.075 -0.355 RESID 48 (K): CA 60.739 60.739 59.382 1.357 RESID 48 (K): H 8.106 8.106 7.303 0.803 RESID 49 (I): N 120.417 120.417 121.158 -0.741 RESID 49 (I): HA 3.674 3.674 4.038 -0.364 RESID 49 (I): CA 67.644 67.644 65.017 2.627 RESID 49 (I): H 8.831 8.831 8.452 0.379 RESID 50 (A): N 120.372 120.372 122.210 -1.838 RESID 50 (A): HA 4.096 4.096 3.967 0.129 RESID 50 (A): CA 56.212 56.212 55.062 1.150 RESID 50 (A): CB 18.830 18.830 18.063 0.767 RESID 50 (A): H 8.235 8.235 8.812 -0.577 RESID 51 (Y): N 116.980 116.980 118.753 -1.773 RESID 51 (Y): HA 4.355 4.355 4.085 0.270 RESID 51 (Y): CA 62.332 62.332 61.098 1.234 RESID 51 (Y): H 8.209 8.209 7.513 0.696 RESID 52 (Y): N 118.569 118.569 115.656 2.913 RESID 52 (Y): HA 4.323 4.323 4.197 0.126 RESID 52 (Y): CA 63.976 63.976 60.827 3.149 RESID 52 (Y): H 9.129 9.129 8.019 1.110 RESID 53 (L): N 115.377 115.377 119.480 -4.103 RESID 53 (L): HA 4.587 4.587 4.277 0.310 RESID 53 (L): CA 54.973 54.973 54.536 0.437 RESID 53 (L): H 8.475 8.475 7.482 0.993 RESID 54 (N): N 122.061 122.061 123.559 -1.498 RESID 54 (N): HA 4.522 4.522 4.681 -0.159 RESID 54 (N): CA 54.568 54.568 52.707 1.861 RESID 54 (N): CB 38.485 38.485 37.552 0.933 RESID 54 (N): H 8.121 8.121 8.784 -0.663 RESID 55 (T): N 114.942 114.942 118.109 -3.167 RESID 55 (T): HA 5.060 5.060 4.546 0.514 RESID 55 (T): CA 61.017 61.017 60.455 0.562 RESID 55 (T): CB 75.522 75.522 71.175 4.347 RESID 55 (T): H 8.315 8.315 7.653 0.662 RESID 56 (P): HA 4.608 4.608 4.561 0.047 RESID 56 (P): CA 63.358 63.358 62.573 0.785 RESID 57 (L): HA 4.209 4.209 4.480 -0.271 RESID 57 (L): CA 60.622 60.622 55.785 4.837 RESID 58 (E): N 123.065 123.065 119.943 3.122 RESID 58 (E): HA 4.912 4.912 4.112 0.800 RESID 58 (E): CA 59.525 59.525 59.467 0.058 RESID 58 (E): H 9.418 9.418 8.517 0.901 RESID 59 (D): N 117.640 117.640 117.568 0.072 RESID 59 (D): HA 4.578 4.578 4.578 0.000 RESID 59 (D): CA 56.980 56.980 56.712 0.268 RESID 59 (D): H 8.073 8.073 8.630 -0.557 RESID 60 (I): N 119.506 119.506 113.832 5.674 RESID 60 (I): H 8.276 8.276 7.403 0.873 RESID 61 (F): N 115.913 115.913 120.567 -4.654 RESID 61 (F): H 8.567 8.567 8.242 0.326 RESID 63 (W): N 125.522 125.522 118.431 7.091 RESID 63 (W): H 9.524 9.524 7.422 2.102 RESID 64 (Q): N 127.251 127.251 119.171 8.080 RESID 64 (Q): CB 31.573 31.573 29.201 2.372 RESID 64 (Q): H 8.048 8.048 7.935 0.113 RESID 65 (P): HA 4.597 4.597 4.563 0.034 RESID 65 (P): CA 62.029 62.029 63.012 -0.983 N HA C CA CB H RESID 3 (I): ----- 0.788 ----- -4.028 2.660 ----- RESID 4 (N): 3.630 ----- ----- ----- ----- 1.233 RESID 6 (L): -3.360 -0.202 ----- 1.776 ----- -0.159 RESID 7 (K): -0.435 -0.042 ----- 1.607 0.593 0.218 RESID 8 (L): -4.359 0.031 ----- 0.949 0.944 -0.094 RESID 9 (I): 0.639 0.097 ----- 0.278 0.918 -0.392 RESID 10 (R): 0.306 -0.236 ----- 3.363 ----- 0.814 RESID 11 (E): -2.871 0.268 ----- 1.114 ----- 0.211 RESID 12 (K): 2.254 0.161 ----- 1.435 0.545 0.767 RESID 13 (K): -2.046 0.028 ----- 0.094 -0.950 -0.305 RESID 14 (K): 0.037 0.119 ----- 0.352 ----- 0.104 RESID 15 (I): 6.836 -0.105 ----- 0.648 ----- 0.249 RESID 16 (S): 5.393 0.042 ----- 0.789 ----- 0.067 RESID 17 (Q): -5.064 -0.141 ----- 3.485 ----- 0.578 RESID 18 (S): -3.565 ----- ----- ----- ----- 1.233 RESID 19 (E): 1.625 0.242 ----- 0.450 ----- 0.444 RESID 20 (L): -0.231 0.188 ----- 0.278 ----- 0.086 RESID 21 (A): -1.127 -0.387 ----- -0.152 -0.469 -0.104 RESID 22 (A): -2.691 -0.022 ----- 1.427 0.091 -0.341 RESID 23 (L): 0.973 0.260 ----- 1.370 ----- 0.284 RESID 24 (L): ----- 0.114 ----- 0.128 ----- ----- RESID 25 (E): 0.280 0.098 ----- 0.777 ----- 0.311 RESID 26 (V): -2.385 0.430 ----- -0.005 ----- 0.664 RESID 27 (S): -3.393 ----- ----- ----- 0.176 -0.054 RESID 28 (R): -6.905 -0.275 ----- 2.072 0.679 -0.079 RESID 29 (Q): -1.120 0.204 ----- 0.379 0.360 -0.047 RESID 30 (T): 2.421 0.564 ----- 1.921 -0.610 0.140 RESID 31 (I): -3.170 0.163 ----- -3.748 -1.773 -0.870 RESID 32 (N): -0.720 -0.107 ----- 1.472 1.930 -0.247 RESID 33 (G): 16.106 ----- ----- ----- ----- 0.171 RESID 34 (I): 0.274 0.474 ----- 2.695 1.228 0.240 RESID 35 (E): 0.507 0.115 ----- 0.918 ----- -0.329 RESID 36 (K): -2.488 0.293 ----- -2.526 ----- -0.580 RESID 37 (N): -4.325 0.450 ----- 0.398 -0.761 0.607 RESID 38 (K): -2.841 0.509 ----- -1.093 1.126 1.043 RESID 39 (Y): -0.106 -0.039 ----- 0.266 ----- -0.560 RESID 40 (N): 5.350 ----- ----- ----- ----- 0.478 RESID 41 (P): ----- -0.545 ----- 0.003 0.393 ----- RESID 42 (S): 7.784 0.190 ----- -0.886 ----- -0.554 RESID 43 (L): -6.926 0.140 ----- -0.041 ----- 0.600 RESID 44 (Q): -3.072 -0.320 ----- 1.575 ----- 0.377 RESID 45 (L): 0.245 -0.395 ----- -2.484 ----- 0.173 RESID 46 (A): -2.433 0.020 ----- 1.158 2.507 0.106 RESID 47 (L): -1.551 0.342 ----- 0.460 ----- -0.024 RESID 48 (K): 1.894 -0.355 ----- 1.357 ----- 0.803 RESID 49 (I): -0.741 -0.364 ----- 2.627 ----- 0.379 RESID 50 (A): -1.838 0.129 ----- 1.150 0.767 -0.577 RESID 51 (Y): -1.773 0.270 ----- 1.234 ----- 0.696 RESID 52 (Y): 2.913 0.126 ----- 3.149 ----- 1.110 RESID 53 (L): -4.103 0.310 ----- 0.437 ----- 0.993 RESID 54 (N): -1.498 -0.159 ----- 1.861 0.933 -0.663 RESID 55 (T): -3.167 0.514 ----- 0.562 4.347 0.662 RESID 56 (P): ----- 0.047 ----- 0.785 ----- ----- RESID 57 (L): ----- -0.271 ----- 4.837 ----- ----- RESID 58 (E): 3.122 0.800 ----- 0.058 ----- 0.901 RESID 59 (D): 0.072 0.000 ----- 0.268 ----- -0.557 RESID 60 (I): 5.674 ----- ----- ----- ----- 0.873 RESID 61 (F): -4.654 ----- ----- ----- ----- 0.326 RESID 63 (W): 7.091 ----- ----- ----- ----- 2.102 RESID 64 (Q): 8.080 ----- ----- ----- 2.372 0.113 RESID 65 (P): ----- 0.034 ----- -0.983 ----- ----- DATA CS_STAT_INFO N RMS: 4.110 ppm Count: 56 Average Difference: 0.033 +/- 4.147 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 52 Average Difference: -0.088 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.740 ppm Count: 52 Average Difference: -0.693 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 1.587 ppm Count: 24 Average Difference: -0.854 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 56 Average Difference: -0.265 +/- 0.586 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 122.866 122.866 121.847 1.019 RESID 2 (I): CB 39.823 39.823 37.263 2.560 RESID 2 (I): H 9.234 9.234 8.094 1.140 RESID 3 (I): HA 4.480 4.480 4.309 0.171 RESID 3 (I): CA 60.663 60.663 60.278 0.385 RESID 3 (I): CB 39.555 39.555 38.908 0.647 RESID 4 (N): N 124.006 124.006 120.845 3.161 RESID 4 (N): H 9.158 9.158 8.528 0.630 RESID 6 (L): N 120.561 120.561 121.777 -1.216 RESID 6 (L): HA 3.779 3.779 4.098 -0.319 RESID 6 (L): CA 60.599 60.599 58.027 2.572 RESID 6 (L): H 8.637 8.637 8.521 0.117 RESID 7 (K): N 118.177 118.177 119.774 -1.597 RESID 7 (K): HA 3.971 3.971 3.986 -0.015 RESID 7 (K): CA 61.320 61.320 59.690 1.630 RESID 7 (K): CB 32.434 32.434 32.219 0.214 RESID 7 (K): H 9.010 9.010 9.015 -0.005 RESID 8 (L): N 116.280 116.280 121.487 -5.207 RESID 8 (L): HA 4.162 4.162 4.031 0.131 RESID 8 (L): CA 58.290 58.290 57.571 0.719 RESID 8 (L): CB 42.759 42.759 41.942 0.817 RESID 8 (L): H 7.762 7.762 8.858 -1.096 RESID 9 (I): N 119.178 119.178 117.674 1.504 RESID 9 (I): HA 3.864 3.864 3.743 0.121 RESID 9 (I): CA 63.901 63.901 63.694 0.207 RESID 9 (I): CB 37.684 37.684 36.384 1.300 RESID 9 (I): H 8.277 8.277 8.666 -0.389 RESID 10 (R): N 120.083 120.083 119.411 0.672 RESID 10 (R): HA 3.878 3.878 3.930 -0.052 RESID 10 (R): CA 61.826 61.826 60.460 1.366 RESID 10 (R): H 9.313 9.313 7.641 1.672 RESID 11 (E): N 115.851 115.851 119.326 -3.475 RESID 11 (E): HA 4.239 4.239 4.127 0.112 RESID 11 (E): CA 60.286 60.286 58.946 1.340 RESID 11 (E): H 8.760 8.760 8.075 0.685 RESID 12 (K): N 122.969 122.969 121.510 1.459 RESID 12 (K): HA 4.261 4.261 4.109 0.152 RESID 12 (K): CA 60.217 60.217 58.935 1.282 RESID 12 (K): CB 32.898 32.898 32.497 0.401 RESID 12 (K): H 8.300 8.300 7.888 0.412 RESID 13 (K): N 116.249 116.249 117.091 -0.842 RESID 13 (K): HA 4.313 4.313 4.212 0.101 RESID 13 (K): CA 55.846 55.846 55.913 -0.067 RESID 13 (K): CB 31.753 31.753 32.585 -0.832 RESID 13 (K): H 7.807 7.807 8.317 -0.510 RESID 14 (K): N 115.342 115.342 116.698 -1.356 RESID 14 (K): HA 4.083 4.083 4.012 0.071 RESID 14 (K): CA 58.054 58.054 57.492 0.562 RESID 14 (K): H 8.128 8.128 8.094 0.034 RESID 15 (I): N 118.385 118.385 112.185 6.200 RESID 15 (I): HA 4.606 4.606 4.752 -0.146 RESID 15 (I): CA 59.803 59.803 59.275 0.528 RESID 15 (I): H 7.601 7.601 8.264 -0.663 RESID 16 (S): N 125.109 125.109 116.985 8.124 RESID 16 (S): HA 4.582 4.582 4.622 -0.040 RESID 16 (S): CA 57.628 57.628 57.045 0.582 RESID 16 (S): H 9.528 9.528 9.393 0.135 RESID 17 (Q): N 120.159 120.159 122.426 -2.267 RESID 17 (Q): HA 3.883 3.883 4.081 -0.198 RESID 17 (Q): CA 62.611 62.611 59.556 3.055 RESID 17 (Q): H 9.587 9.587 8.896 0.691 RESID 18 (S): N 113.031 113.031 114.897 -1.866 RESID 18 (S): H 9.072 9.072 8.459 0.613 RESID 19 (E): N 124.022 124.022 122.238 1.784 RESID 19 (E): HA 4.217 4.217 4.021 0.196 RESID 19 (E): CA 59.697 59.697 59.242 0.455 RESID 19 (E): H 8.409 8.409 8.197 0.212 RESID 20 (L): N 119.979 119.979 119.608 0.371 RESID 20 (L): HA 4.116 4.116 3.969 0.147 RESID 20 (L): CA 58.395 58.395 58.186 0.209 RESID 20 (L): H 8.381 8.381 7.639 0.742 RESID 21 (A): N 119.822 119.822 121.264 -1.442 RESID 21 (A): HA 3.615 3.615 3.979 -0.364 RESID 21 (A): CA 54.743 54.743 54.893 -0.150 RESID 21 (A): CB 17.674 17.674 18.011 -0.337 RESID 21 (A): H 8.670 8.670 7.848 0.822 RESID 22 (A): N 117.186 117.186 121.045 -3.859 RESID 22 (A): HA 4.306 4.306 4.043 0.263 RESID 22 (A): CA 55.532 55.532 54.745 0.787 RESID 22 (A): CB 18.469 18.469 18.123 0.346 RESID 22 (A): H 7.869 7.869 8.635 -0.766 RESID 23 (L): N 118.476 118.476 116.126 2.350 RESID 23 (L): HA 4.089 4.089 3.971 0.118 RESID 23 (L): CA 58.127 58.127 56.575 1.552 RESID 23 (L): H 7.581 7.581 7.182 0.399 RESID 24 (L): HA 4.312 4.312 4.229 0.083 RESID 24 (L): CA 55.700 55.700 55.551 0.149 RESID 25 (E): N 114.844 114.844 114.241 0.603 RESID 25 (E): HA 4.084 4.084 4.008 0.076 RESID 25 (E): CA 58.233 58.233 57.374 0.859 RESID 25 (E): H 8.076 8.076 8.139 -0.063 RESID 26 (V): N 109.651 109.651 112.457 -2.806 RESID 26 (V): HA 4.893 4.893 4.635 0.258 RESID 26 (V): CA 59.120 59.120 59.227 -0.107 RESID 26 (V): H 8.037 8.037 7.400 0.637 RESID 27 (S): N 114.367 114.367 115.299 -0.932 RESID 27 (S): CB 63.110 63.110 63.177 -0.067 RESID 27 (S): H 8.694 8.694 8.735 -0.041 RESID 28 (R): N 115.247 115.247 123.063 -7.816 RESID 28 (R): HA 3.779 3.779 3.934 -0.155 RESID 28 (R): CA 60.683 60.683 58.961 1.722 RESID 28 (R): CB 29.889 29.889 29.164 0.725 RESID 28 (R): H 8.301 8.301 8.276 0.025 RESID 29 (Q): N 117.269 117.269 116.797 0.472 RESID 29 (Q): HA 4.237 4.237 3.983 0.254 RESID 29 (Q): CA 60.013 60.013 58.776 1.237 RESID 29 (Q): CB 28.398 28.398 28.193 0.205 RESID 29 (Q): H 8.882 8.882 7.876 1.006 RESID 30 (T): N 119.977 119.977 116.332 3.645 RESID 30 (T): HA 4.601 4.601 4.065 0.536 RESID 30 (T): CA 68.731 68.731 66.547 2.184 RESID 30 (T): CB 67.567 67.567 68.605 -1.038 RESID 30 (T): H 8.203 8.203 8.467 -0.264 RESID 31 (I): N 118.714 118.714 119.251 -0.537 RESID 31 (I): HA 3.785 3.785 3.851 -0.066 RESID 31 (I): CA 62.155 62.155 63.774 -1.619 RESID 31 (I): CB 35.826 35.826 37.266 -1.440 RESID 31 (I): H 7.197 7.197 7.400 -0.203 RESID 32 (N): N 118.007 118.007 120.119 -2.112 RESID 32 (N): HA 4.346 4.346 4.418 -0.072 RESID 32 (N): CA 58.058 58.058 56.993 1.065 RESID 32 (N): CB 40.054 40.054 38.182 1.872 RESID 32 (N): H 8.730 8.730 8.603 0.127 RESID 33 (G): N 124.914 124.914 108.676 16.238 RESID 33 (G): H 8.713 8.713 7.878 0.835 RESID 34 (I): N 122.110 122.110 122.556 -0.446 RESID 34 (I): HA 4.351 4.351 3.838 0.513 RESID 34 (I): CA 65.443 65.443 63.484 1.959 RESID 34 (I): CB 39.186 39.186 37.719 1.467 RESID 34 (I): H 8.246 8.246 7.374 0.872 RESID 35 (E): N 120.672 120.672 120.097 0.575 RESID 35 (E): HA 4.327 4.327 3.884 0.443 RESID 35 (E): CA 60.689 60.689 60.214 0.475 RESID 35 (E): H 8.684 8.684 8.761 -0.077 RESID 36 (K): N 115.941 115.941 119.076 -3.135 RESID 36 (K): HA 4.612 4.612 4.241 0.371 RESID 36 (K): CA 56.301 56.301 59.009 -2.708 RESID 36 (K): H 8.152 8.152 8.853 -0.701 RESID 37 (N): N 114.474 114.474 118.248 -3.774 RESID 37 (N): HA 4.898 4.898 4.377 0.521 RESID 37 (N): CA 56.060 56.060 55.943 0.117 RESID 37 (N): CB 37.776 37.776 38.485 -0.709 RESID 37 (N): H 8.263 8.263 7.853 0.410 RESID 38 (K): N 115.022 115.022 117.580 -2.558 RESID 38 (K): HA 4.480 4.480 4.080 0.400 RESID 38 (K): CA 56.844 56.844 57.350 -0.506 RESID 38 (K): CB 34.031 34.031 33.626 0.405 RESID 38 (K): H 8.789 8.789 7.288 1.501 RESID 39 (Y): N 116.894 116.894 117.952 -1.058 RESID 39 (Y): HA 4.695 4.695 4.627 0.068 RESID 39 (Y): CA 56.323 56.323 55.395 0.928 RESID 39 (Y): H 7.120 7.120 7.682 -0.562 RESID 40 (N): N 123.571 123.571 116.836 6.735 RESID 40 (N): H 8.925 8.925 8.560 0.365 RESID 41 (P): HA 3.855 3.855 4.456 -0.601 RESID 41 (P): CA 63.572 63.572 63.314 0.258 RESID 41 (P): CB 32.461 32.461 32.148 0.313 RESID 42 (S): N 125.757 125.757 118.499 7.258 RESID 42 (S): HA 4.596 4.596 4.396 0.200 RESID 42 (S): CA 58.235 58.235 58.596 -0.361 RESID 42 (S): H 8.113 8.113 8.673 -0.560 RESID 43 (L): N 120.595 120.595 126.514 -5.919 RESID 43 (L): HA 4.027 4.027 4.070 -0.043 RESID 43 (L): CA 59.081 59.081 58.786 0.295 RESID 43 (L): H 9.354 9.354 8.967 0.387 RESID 44 (Q): N 116.009 116.009 117.935 -1.926 RESID 44 (Q): HA 3.757 3.757 4.057 -0.300 RESID 44 (Q): CA 60.740 60.740 59.099 1.641 RESID 44 (Q): H 8.964 8.964 8.693 0.271 RESID 45 (L): N 119.443 119.443 119.111 0.332 RESID 45 (L): HA 3.645 3.645 4.064 -0.419 RESID 45 (L): CA 54.699 54.699 57.011 -2.312 RESID 45 (L): H 8.167 8.167 7.328 0.839 RESID 46 (A): N 120.477 120.477 122.785 -2.308 RESID 46 (A): HA 4.029 4.029 3.997 0.032 RESID 46 (A): CA 56.485 56.485 55.092 1.393 RESID 46 (A): CB 20.653 20.653 18.207 2.446 RESID 46 (A): H 8.559 8.559 8.454 0.105 RESID 47 (L): N 116.564 116.564 118.620 -2.056 RESID 47 (L): HA 4.182 4.182 3.786 0.396 RESID 47 (L): CA 58.401 58.401 58.705 -0.304 RESID 47 (L): H 8.787 8.787 8.884 -0.097 RESID 48 (K): N 121.007 121.007 118.287 2.720 RESID 48 (K): HA 3.720 3.720 3.621 0.099 RESID 48 (K): CA 60.739 60.739 58.975 1.764 RESID 48 (K): H 8.106 8.106 7.318 0.788 RESID 49 (I): N 120.417 120.417 121.157 -0.740 RESID 49 (I): HA 3.674 3.674 3.804 -0.130 RESID 49 (I): CA 67.644 67.644 62.775 4.869 RESID 49 (I): H 8.831 8.831 7.574 1.257 RESID 50 (A): N 120.372 120.372 122.416 -2.044 RESID 50 (A): HA 4.096 4.096 3.994 0.102 RESID 50 (A): CA 56.212 56.212 54.638 1.574 RESID 50 (A): CB 18.830 18.830 18.252 0.578 RESID 50 (A): H 8.235 8.235 8.477 -0.242 RESID 51 (Y): N 116.980 116.980 115.836 1.144 RESID 51 (Y): HA 4.355 4.355 4.292 0.063 RESID 51 (Y): CA 62.332 62.332 60.312 2.020 RESID 51 (Y): H 8.209 8.209 7.283 0.926 RESID 52 (Y): N 118.569 118.569 116.251 2.318 RESID 52 (Y): HA 4.323 4.323 4.578 -0.255 RESID 52 (Y): CA 63.976 63.976 58.756 5.220 RESID 52 (Y): H 9.129 9.129 8.602 0.527 RESID 53 (L): N 115.377 115.377 118.048 -2.671 RESID 53 (L): HA 4.587 4.587 4.059 0.528 RESID 53 (L): CA 54.973 54.973 55.928 -0.955 RESID 53 (L): H 8.475 8.475 8.492 -0.017 RESID 54 (N): N 122.061 122.061 120.539 1.522 RESID 54 (N): HA 4.522 4.522 4.872 -0.350 RESID 54 (N): CA 54.568 54.568 53.061 1.507 RESID 54 (N): CB 38.485 38.485 38.979 -0.494 RESID 54 (N): H 8.121 8.121 8.510 -0.389 RESID 55 (T): N 114.942 114.942 116.792 -1.850 RESID 55 (T): HA 5.060 5.060 4.537 0.523 RESID 55 (T): CA 61.017 61.017 59.568 1.449 RESID 55 (T): CB 75.522 75.522 70.357 5.165 RESID 55 (T): H 8.315 8.315 7.707 0.608 RESID 56 (P): HA 4.608 4.608 4.645 -0.037 RESID 56 (P): CA 63.358 63.358 62.644 0.714 RESID 57 (L): HA 4.209 4.209 4.048 0.161 RESID 57 (L): CA 60.622 60.622 57.855 2.767 RESID 58 (E): N 123.065 123.065 118.538 4.527 RESID 58 (E): HA 4.912 4.912 4.130 0.782 RESID 58 (E): CA 59.525 59.525 59.300 0.225 RESID 58 (E): H 9.418 9.418 8.763 0.655 RESID 59 (D): N 117.640 117.640 119.383 -1.743 RESID 59 (D): HA 4.578 4.578 4.438 0.140 RESID 59 (D): CA 56.980 56.980 56.467 0.513 RESID 59 (D): H 8.073 8.073 7.573 0.500 RESID 60 (I): N 119.506 119.506 118.052 1.454 RESID 60 (I): H 8.276 8.276 7.582 0.694 RESID 61 (F): N 115.913 115.913 116.693 -0.780 RESID 61 (F): H 8.567 8.567 7.393 1.174 RESID 63 (W): N 125.522 125.522 121.721 3.801 RESID 63 (W): H 9.524 9.524 7.409 2.115 RESID 64 (Q): N 127.251 127.251 117.742 9.509 RESID 64 (Q): CB 31.573 31.573 27.858 3.715 RESID 64 (Q): H 8.048 8.048 8.721 -0.673 RESID 65 (P): HA 4.597 4.597 4.429 0.168 RESID 65 (P): CA 62.029 62.029 62.541 -0.512 N HA C CA CB H RESID 3 (I): ----- 0.171 ----- 0.385 0.647 ----- RESID 4 (N): 3.161 ----- ----- ----- ----- 0.630 RESID 6 (L): -1.216 -0.319 ----- 2.572 ----- 0.117 RESID 7 (K): -1.597 -0.015 ----- 1.630 0.214 -0.005 RESID 8 (L): -5.207 0.131 ----- 0.719 0.817 -1.096 RESID 9 (I): 1.504 0.121 ----- 0.207 1.300 -0.389 RESID 10 (R): 0.672 -0.052 ----- 1.366 ----- 1.672 RESID 11 (E): -3.475 0.112 ----- 1.340 ----- 0.685 RESID 12 (K): 1.459 0.152 ----- 1.282 0.401 0.412 RESID 13 (K): -0.842 0.101 ----- -0.067 -0.832 -0.510 RESID 14 (K): -1.356 0.071 ----- 0.562 ----- 0.034 RESID 15 (I): 6.200 -0.146 ----- 0.528 ----- -0.663 RESID 16 (S): 8.124 -0.040 ----- 0.582 ----- 0.135 RESID 17 (Q): -2.267 -0.198 ----- 3.055 ----- 0.691 RESID 18 (S): -1.866 ----- ----- ----- ----- 0.613 RESID 19 (E): 1.784 0.196 ----- 0.455 ----- 0.212 RESID 20 (L): 0.371 0.147 ----- 0.209 ----- 0.742 RESID 21 (A): -1.442 -0.364 ----- -0.150 -0.337 0.822 RESID 22 (A): -3.859 0.263 ----- 0.787 0.346 -0.766 RESID 23 (L): 2.350 0.118 ----- 1.552 ----- 0.399 RESID 24 (L): ----- 0.083 ----- 0.149 ----- ----- RESID 25 (E): 0.603 0.076 ----- 0.859 ----- -0.063 RESID 26 (V): -2.806 0.258 ----- -0.107 ----- 0.637 RESID 27 (S): -0.932 ----- ----- ----- -0.067 -0.041 RESID 28 (R): -7.816 -0.155 ----- 1.722 0.725 0.025 RESID 29 (Q): 0.472 0.254 ----- 1.237 0.205 1.006 RESID 30 (T): 3.645 0.536 ----- 2.184 -1.038 -0.264 RESID 31 (I): -0.537 -0.066 ----- -1.619 -1.440 -0.203 RESID 32 (N): -2.112 -0.072 ----- 1.065 1.872 0.127 RESID 33 (G): 16.238 ----- ----- ----- ----- 0.835 RESID 34 (I): -0.446 0.513 ----- 1.959 1.467 0.872 RESID 35 (E): 0.575 0.443 ----- 0.475 ----- -0.077 RESID 36 (K): -3.135 0.371 ----- -2.708 ----- -0.701 RESID 37 (N): -3.774 0.521 ----- 0.117 -0.709 0.410 RESID 38 (K): -2.558 0.400 ----- -0.506 0.405 1.501 RESID 39 (Y): -1.058 0.068 ----- 0.928 ----- -0.562 RESID 40 (N): 6.735 ----- ----- ----- ----- 0.365 RESID 41 (P): ----- -0.601 ----- 0.258 0.313 ----- RESID 42 (S): 7.258 0.200 ----- -0.361 ----- -0.560 RESID 43 (L): -5.919 -0.043 ----- 0.295 ----- 0.387 RESID 44 (Q): -1.926 -0.300 ----- 1.641 ----- 0.271 RESID 45 (L): 0.332 -0.419 ----- -2.312 ----- 0.839 RESID 46 (A): -2.308 0.032 ----- 1.393 2.446 0.105 RESID 47 (L): -2.056 0.396 ----- -0.304 ----- -0.097 RESID 48 (K): 2.720 0.099 ----- 1.764 ----- 0.788 RESID 49 (I): -0.740 -0.130 ----- 4.869 ----- 1.257 RESID 50 (A): -2.044 0.102 ----- 1.574 0.578 -0.242 RESID 51 (Y): 1.144 0.063 ----- 2.020 ----- 0.926 RESID 52 (Y): 2.318 -0.255 ----- 5.220 ----- 0.527 RESID 53 (L): -2.671 0.528 ----- -0.955 ----- -0.017 RESID 54 (N): 1.522 -0.350 ----- 1.507 -0.494 -0.389 RESID 55 (T): -1.850 0.523 ----- 1.449 5.165 0.608 RESID 56 (P): ----- -0.037 ----- 0.714 ----- ----- RESID 57 (L): ----- 0.161 ----- 2.767 ----- ----- RESID 58 (E): 4.527 0.782 ----- 0.225 ----- 0.655 RESID 59 (D): -1.743 0.140 ----- 0.513 ----- 0.500 RESID 60 (I): 1.454 ----- ----- ----- ----- 0.694 RESID 61 (F): -0.780 ----- ----- ----- ----- 1.174 RESID 63 (W): 3.801 ----- ----- ----- ----- 2.115 RESID 64 (Q): 9.509 ----- ----- ----- 3.715 -0.673 RESID 65 (P): ----- 0.168 ----- -0.512 ----- ----- DATA CS_STAT_INFO N RMS: 3.996 ppm Count: 56 Average Difference: -0.342 +/- 4.017 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 52 Average Difference: -0.091 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.642 ppm Count: 52 Average Difference: -0.856 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 1.679 ppm Count: 24 Average Difference: -0.761 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 56 Average Difference: -0.314 +/- 0.655 ppm